##############################################################################
#                                                                            #
# 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_General
_audit_creation_method     'by CrystalStructure 4.0'
_journal_date_recd_electronic     2015-03-05
_journal_date_accepted     2015-03-19
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2015
_journal_volume     71
_journal_issue      4
_journal_page_first     o265
_journal_page_last     o266
_journal_paper_category     HO
_journal_paper_doi     10.1107/S205698901500568X
_journal_coeditor_code     RZ5151
_publ_contact_author_name     'M. S. Begum'
_publ_contact_author_address
; Department of Chemistry
  Rajshahi University
  Rajshahi 6205
  Bangladesh
;
_publ_contact_author_email     'sabina_sust@yahoo.com'
_publ_contact_author_fax     '+88-0721-750064'
_publ_contact_author_phone     '+88-0721-760035'
_publ_section_title
;
Crystal structure of S-octyl
(E)-3-(4-methoxybenzylidene)dithiocarbazate
;
_publ_section_title_footnote     .
loop_
    _publ_author_name
    _publ_author_address
    'Begum, M. S.'
;
Department of Chemistry, Rajshahi University, Rajshahi-6205, Bangladesh
;
    'Zangrando, E.'
;
Department of Chemical and Pharmaceutical Sciences, via Giorgieri 1,
34127 Trieste, Italy
;
    'Sheikh, M. C.'
;
Department of Applied Chemistry, Faculty of Engineering,
University of Toyama,
3190 Gofuku, Toyama 930-8555, Japan
;
    'Miyatake, R.'
;
Center for Environmental Conservation and Research Safety,
University of Toyama, 3190 Gofuku, Toyama 930-8555, Japan
;
    'Hossain, M. M.'
;
Department of Chemistry, Rajshahi University, Rajshahi 6205, Bangladesh
;
_publ_section_synopsis     .
_database_code_depnum_CCDC_archive     1044476
data_I
_chemical_name_systematic
;
S-Octyl (E)-3-(4-methoxybenzylidene)dithiocarbazate
;
_chemical_formula_moiety     'C17 H26 N2 O S2'
_chemical_formula_sum     'C17 H26 N2 O S2'
_chemical_formula_iupac     'C17 H26 N2 O S2'
_chemical_formula_weight     338.53
_chemical_melting_point     ?
_symmetry_cell_setting     monoclinic
_symmetry_space_group_name_H-M     'C 2/c'
_symmetry_space_group_name_Hall     '-C 2yc'
loop_
    _symmetry_equiv_pos_site_id
    _symmetry_equiv_pos_as_xyz
    1 '+X,+Y,+Z'
    2 '-X,+Y,1/2-Z'
    3 '-X,-Y,-Z'
    4 '+X,-Y,1/2+Z'
    5 '1/2+X,1/2+Y,+Z'
    6 '1/2-X,1/2+Y,1/2-Z'
    7 '1/2-X,1/2-Y,-Z'
    8 '1/2+X,1/2-Y,1/2+Z'
_cell_length_a     28.7970(6)
_cell_length_b     8.37150(15)
_cell_length_c     15.6207(3)
_cell_angle_alpha     90.0000
_cell_angle_beta     104.2210(7)
_cell_angle_gamma     90.0000
_cell_volume     3650.36(12)
_cell_formula_units_Z     8
_cell_measurement_reflns_used     19039
_cell_measurement_theta_min     3.17
_cell_measurement_theta_max     68.23
_cell_measurement_temperature     173
_exptl_crystal_description     prism
_exptl_crystal_colour     colorless
_exptl_crystal_size_max     0.320
_exptl_crystal_size_mid     0.210
_exptl_crystal_size_min     0.130
_exptl_crystal_density_diffrn     1.232
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     1456.00
_exptl_absorpt_coefficient_mu     2.659
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
(ABSCOR; Rigaku, 1995)
;
_exptl_absorpt_correction_T_min     0.581
_exptl_absorpt_correction_T_max     0.708
_diffrn_ambient_temperature     173
_diffrn_radiation_type     'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_measurement_device_type     'Rigaku R-AXIS RAPID'
_diffrn_measurement_method     ω
_diffrn_detector_area_resol_mean     10.000
_diffrn_reflns_number     20438
_diffrn_reflns_av_R_equivalents     0.0563
_diffrn_reflns_theta_max     68.24
_diffrn_reflns_theta_full     68.24
_diffrn_measured_fraction_theta_max     0.999
_diffrn_measured_fraction_theta_full     0.999
_diffrn_reflns_limit_h_min     -34
_diffrn_reflns_limit_h_max     34
_diffrn_reflns_limit_k_min     -10
_diffrn_reflns_limit_k_max     9
_diffrn_reflns_limit_l_min     -18
_diffrn_reflns_limit_l_max     18
_diffrn_standards_number     0
_diffrn_standards_interval_count     .
_diffrn_standards_decay_%     ?
_refine_special_details
;
Refinement was performed using all reflections. The weighted R-factor
(wR) and goodness of fit (S) are based on F².
R-factor (gt) are based on F. The threshold expression of
F² > 2.0 σ(F²) is used only for calculating R-factor
(gt).
;
_reflns_number_total     3333
_reflns_number_gt     3140
_reflns_threshold_expression     F²>2σ(F²)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_R_factor_gt     0.0354
_refine_ls_wR_factor_ref     0.0964
_refine_ls_goodness_of_fit_ref     1.057
_refine_ls_number_reflns     3333
_refine_ls_number_parameters     205
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     mixed
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
            'w = 1/[σ²(Fo²)+(0.0604P)²+1.4685P] 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     0.002
_refine_diff_density_max     0.370
_refine_diff_density_min     -0.330
_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' 0.0181 0.0091
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
    'H' 'H' 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
    'N' 'N' 0.0311 0.0180
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
    'O' 'O' 0.0492 0.0322
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
    'S' 'S' 0.3331 0.5567
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
_computing_data_collection
;
RAPID-AUTO (Rigaku, 2001)
;
_computing_cell_refinement
;
RAPID-AUTO (Rigaku, 2001)
;
_computing_data_reduction
;
RAPID-AUTO (Rigaku, 2001)
;
_computing_structure_solution
;
SIR92 (Altomare et al.,  1994)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_molecular_graphics
;
CrystalStructure (Rigaku, 2010)
;
_computing_publication_material
;
CrystalStructure (Rigaku, 2010)
;
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 S2 0.807022(11) 0.14416(4) 0.28621(2) 0.03085(13) Uani d . 1.0 8 . .
    S S1 0.719578(11) 0.16904(4) 0.36276(2) 0.03091(13) Uani d . 1.0 8 . .
    O O1 1.08208(4) 0.33645(14) 0.60247(7) 0.0427(3) Uani d . 1.0 8 . .
    N N1 0.85671(4) 0.24695(14) 0.45179(7) 0.0295(3) Uani d . 1.0 8 . .
    N N2 0.80783(4) 0.24227(14) 0.44385(7) 0.0290(3) Uani d . 1.0 8 . .
    C C1 1.10812(5) 0.4216(3) 0.67848(11) 0.0535(5) Uani d . 1.0 8 . .
    C C2 1.03338(5) 0.33880(18) 0.58554(9) 0.0331(4) Uani d . 1.0 8 . .
    C C3 1.00927(5) 0.24210(19) 0.51590(9) 0.0376(4) Uani d . 1.0 8 . .
    C C4 0.96000(5) 0.23336(18) 0.49421(9) 0.0349(4) Uani d . 1.0 8 . .
    C C5 0.93337(5) 0.32172(16) 0.54197(9) 0.0288(3) Uani d . 1.0 8 . .
    C C6 0.95789(5) 0.41699(18) 0.61083(9) 0.0327(3) Uani d . 1.0 8 . .
    C C7 1.00768(5) 0.42693(18) 0.63288(9) 0.0344(4) Uani d . 1.0 8 . .
    C C8 0.88118(5) 0.31449(17) 0.52194(9) 0.0298(3) Uani d . 1.0 8 . .
    C C9 0.77823(5) 0.18870(16) 0.36983(9) 0.0272(3) Uani d . 1.0 8 . .
    C C10 0.75805(5) 0.08849(17) 0.19384(8) 0.0304(3) Uani d . 1.0 8 . .
    C C11 0.73334(5) 0.23027(17) 0.14066(9) 0.0315(3) Uani d . 1.0 8 . .
    C C12 0.69859(5) 0.17876(17) 0.05459(9) 0.0312(3) Uani d . 1.0 8 . .
    C C13 0.67214(5) 0.32009(17) 0.00317(9) 0.0335(4) Uani d . 1.0 8 . .
    C C14 0.63553(5) 0.27125(18) -0.08091(9) 0.0342(3) Uani d . 1.0 8 . .
    C C15 0.61160(5) 0.41321(19) -0.13503(9) 0.0362(4) Uani d . 1.0 8 . .
    C C16 0.57411(6) 0.3675(2) -0.21842(10) 0.0405(4) Uani d . 1.0 8 . .
    C C17 0.55655(6) 0.5106(3) -0.27733(11) 0.0526(5) Uani d . 1.0 8 . .
    H H1 1.0974 0.3871 0.7304 0.0641 Uiso calc R 1.0 8 . .
    H H2 1.1024 0.5364 0.6694 0.0641 Uiso calc R 1.0 8 . .
    H H3 1.1424 0.3995 0.6878 0.0641 Uiso calc R 1.0 8 . .
    H H4 1.0270 0.1819 0.4832 0.0451 Uiso calc R 1.0 8 . .
    H H5 0.9439 0.1672 0.4467 0.0419 Uiso calc R 1.0 8 . .
    H H6 0.9403 0.4770 0.6438 0.0393 Uiso calc R 1.0 8 . .
    H H7 1.0238 0.4937 0.6800 0.0413 Uiso calc R 1.0 8 . .
    H H8 0.8650 0.3610 0.5619 0.0358 Uiso calc R 1.0 8 . .
    H H9 0.7974(6) 0.265(2) 0.4894(12) 0.034(5) Uiso d . 1.0 8 . .
    H H10 0.7705 0.0170 0.1542 0.0365 Uiso calc R 1.0 8 . .
    H H11 0.7341 0.0276 0.2164 0.0365 Uiso calc R 1.0 8 . .
    H H12 0.7579 0.3020 0.1269 0.0378 Uiso calc R 1.0 8 . .
    H H13 0.7156 0.2912 0.1767 0.0378 Uiso calc R 1.0 8 . .
    H H14 0.7166 0.1221 0.0173 0.0374 Uiso calc R 1.0 8 . .
    H H15 0.6749 0.1032 0.0682 0.0374 Uiso calc R 1.0 8 . .
    H H16 0.6555 0.3797 0.0417 0.0402 Uiso calc R 1.0 8 . .
    H H17 0.6958 0.3930 -0.0126 0.0402 Uiso calc R 1.0 8 . .
    H H18 0.6517 0.2055 -0.1177 0.0410 Uiso calc R 1.0 8 . .
    H H19 0.6106 0.2043 -0.0649 0.0410 Uiso calc R 1.0 8 . .
    H H20 0.6366 0.4788 -0.1518 0.0434 Uiso calc R 1.0 8 . .
    H H21 0.5962 0.4801 -0.0976 0.0434 Uiso calc R 1.0 8 . .
    H H22 0.5880 0.2879 -0.2519 0.0486 Uiso calc R 1.0 8 . .
    H H23 0.5465 0.3170 -0.2017 0.0486 Uiso calc R 1.0 8 . .
    H H24 0.5455 0.5939 -0.2429 0.0631 Uiso calc R 1.0 8 . .
    H H25 0.5300 0.4779 -0.3265 0.0631 Uiso calc R 1.0 8 . .
    H H26 0.5828 0.5524 -0.3006 0.0631 Uiso calc R 1.0 8 . .
_geom_special_details
;
ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_1
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    S2 C9 . . 1.7506(16) no
    S2 C10 . . 1.8133(13) no
    S1 C9 . . 1.6734(15) no
    O1 C1 . . 1.429(2) no
    O1 C2 . . 1.3619(19) no
    N1 N2 . . 1.3829(17) no
    N1 C8 . . 1.2797(17) no
    N2 C9 . . 1.3343(16) no
    C2 C3 . . 1.396(2) no
    C2 C7 . . 1.381(3) no
    C3 C4 . . 1.377(2) no
    C4 C5 . . 1.405(3) no
    C5 C6 . . 1.3851(19) no
    C5 C8 . . 1.459(2) no
    C6 C7 . . 1.392(2) no
    C10 C11 . . 1.5214(19) no
    C11 C12 . . 1.5277(18) no
    C12 C13 . . 1.525(2) no
    C13 C14 . . 1.5242(18) no
    C14 C15 . . 1.522(2) no
    C15 C16 . . 1.5224(19) no
    C16 C17 . . 1.520(3) no
    N2 H9 . . 0.860(19) no
    C1 H1 . . 0.980 no
    C1 H2 . . 0.980 no
    C1 H3 . . 0.980 no
    C3 H4 . . 0.950 no
    C4 H5 . . 0.950 no
    C6 H6 . . 0.950 no
    C7 H7 . . 0.950 no
    C8 H8 . . 0.950 no
    C10 H10 . . 0.990 no
    C10 H11 . . 0.990 no
    C11 H12 . . 0.990 no
    C11 H13 . . 0.990 no
    C12 H14 . . 0.990 no
    C12 H15 . . 0.990 no
    C13 H16 . . 0.990 no
    C13 H17 . . 0.990 no
    C14 H18 . . 0.990 no
    C14 H19 . . 0.990 no
    C15 H20 . . 0.990 no
    C15 H21 . . 0.990 no
    C16 H22 . . 0.990 no
    C16 H23 . . 0.990 no
    C17 H24 . . 0.980 no
    C17 H25 . . 0.980 no
    C17 H26 . . 0.980 no
loop_
    _geom_contact_atom_site_label_1
    _geom_contact_atom_site_label_2
    _geom_contact_distance
    _geom_contact_site_symmetry_1
    _geom_contact_site_symmetry_2
    _geom_contact_publ_flag
    S2 N1 2.7676(11) . . no
    S1 C10 3.1750(15) . . no
    N1 C4 2.8863(18) . . no
    C1 C7 2.804(2) . . no
    C2 C5 2.796(2) . . no
    C3 C6 2.759(3) . . no
    C4 C7 2.7824(19) . . no
    C8 C9 3.4760(18) . . no
    C9 C11 3.5119(19) . . no
    S1 N2 3.3870(13) . 7_656 no
    O1 C13 3.581(2) . 8_555 no
    O1 C17 3.490(3) . 5_546 no
    N2 S1 3.3870(13) . 7_656 no
    C2 C17 3.447(3) . 5_546 no
    C3 C7 3.572(2) . 3_766 no
    C7 C3 3.572(2) . 3_766 no
    C9 C10 3.574(2) . 6_655 no
    C10 C9 3.574(2) . 6_645 no
    C13 O1 3.581(2) . 8_454 no
    C17 O1 3.490(3) . 5_454 no
    C17 C2 3.447(3) . 5_454 no
    C17 C17 3.564(3) . 2_654 no
    S2 H9 3.408(19) . . no
    S2 H12 2.8652 . . no
    S2 H13 3.0259 . . no
    S1 H9 2.721(15) . . no
    S1 H11 2.6961 . . no
    S1 H13 3.0558 . . no
    O1 H4 2.4918 . . no
    O1 H7 2.6484 . . no
    N1 H5 2.6194 . . no
    N2 H8 2.3679 . . no
    C1 H7 2.5074 . . no
    C2 H1 2.5754 . . no
    C2 H2 2.6692 . . no
    C2 H3 3.1945 . . no
    C2 H5 3.2641 . . no
    C2 H6 3.2480 . . no
    C3 H7 3.2645 . . no
    C4 H6 3.2549 . . no
    C4 H8 3.3422 . . no
    C5 H4 3.2702 . . no
    C5 H7 3.2784 . . no
    C6 H5 3.2558 . . no
    C6 H8 2.6377 . . no
    C7 H1 2.6779 . . no
    C7 H2 2.8008 . . no
    C7 H4 3.2588 . . no
    C8 H5 2.6856 . . no
    C8 H6 2.6043 . . no
    C8 H9 2.378(17) . . no
    C9 H11 2.7711 . . no
    C9 H13 3.2268 . . no
    C10 H14 2.7366 . . no
    C10 H15 2.6996 . . no
    C11 H16 2.6966 . . no
    C11 H17 2.7354 . . no
    C12 H10 2.6384 . . no
    C12 H11 2.7870 . . no
    C12 H18 2.7073 . . no
    C12 H19 2.7613 . . no
    C13 H12 2.7405 . . no
    C13 H13 2.7037 . . no
    C13 H20 2.7310 . . no
    C13 H21 2.7136 . . no
    C14 H14 2.7571 . . no
    C14 H15 2.7190 . . no
    C14 H22 2.6894 . . no
    C14 H23 2.8104 . . no
    C15 H16 2.7538 . . no
    C15 H17 2.6999 . . no
    C15 H24 2.6788 . . no
    C15 H25 3.3623 . . no
    C15 H26 2.7709 . . no
    C16 H18 2.7528 . . no
    C16 H19 2.7357 . . no
    C17 H20 2.6466 . . no
    C17 H21 2.7707 . . no
    H1 H7 2.2546 . . no
    H2 H7 2.3376 . . no
    H3 H7 3.4782 . . no
    H4 H5 2.3211 . . no
    H6 H7 2.3355 . . no
    H6 H8 2.4334 . . no
    H8 H9 2.1528 . . no
    H10 H12 2.4347 . . no
    H10 H13 2.8577 . . no
    H10 H14 2.4748 . . no
    H10 H15 2.8433 . . no
    H11 H12 2.8584 . . no
    H11 H13 2.3179 . . no
    H11 H14 3.1276 . . no
    H11 H15 2.5935 . . no
    H12 H14 2.3686 . . no
    H12 H15 2.8703 . . no
    H12 H16 2.9920 . . no
    H12 H17 2.5710 . . no
    H13 H14 2.8703 . . no
    H13 H15 2.3976 . . no
    H13 H16 2.4898 . . no
    H13 H17 2.9949 . . no
    H14 H16 2.8655 . . no
    H14 H17 2.3627 . . no
    H14 H18 2.5479 . . no
    H14 H19 3.0838 . . no
    H15 H16 2.3932 . . no
    H15 H17 2.8657 . . no
    H15 H18 2.9420 . . no
    H15 H19 2.5646 . . no
    H16 H18 2.8632 . . no
    H16 H19 2.3543 . . no
    H16 H20 3.0518 . . no
    H16 H21 2.5562 . . no
    H17 H18 2.3977 . . no
    H17 H19 2.8632 . . no
    H17 H20 2.5169 . . no
    H17 H21 2.9414 . . no
    H18 H20 2.3650 . . no
    H18 H21 2.8604 . . no
    H18 H22 2.5195 . . no
    H18 H23 3.1319 . . no
    H19 H20 2.8604 . . no
    H19 H21 2.3792 . . no
    H19 H22 2.9180 . . no
    H19 H23 2.6311 . . no
    H20 H22 2.4246 . . no
    H20 H23 2.8587 . . no
    H20 H24 2.8280 . . no
    H20 H25 3.5700 . . no
    H20 H26 2.5311 . . no
    H21 H22 2.8594 . . no
    H21 H23 2.3264 . . no
    H21 H24 2.5621 . . no
    H21 H26 3.1570 . . no
    H22 H24 2.8570 . . no
    H22 H25 2.3908 . . no
    H22 H26 2.3335 . . no
    H23 H24 2.4045 . . no
    H23 H25 2.3211 . . no
    H23 H26 2.8557 . . no
    S2 H11 3.4182 . 6_655 no
    S2 H13 3.1108 . 6_645 no
    S2 H16 3.4450 . 6_645 no
    S2 H18 3.3864 . 7_655 no
    S2 H20 3.1271 . 7_655 no
    S2 H22 3.2475 . 7_655 no
    S2 H26 3.5318 . 7_655 no
    S1 H3 3.1229 . 8_454 no
    S1 H8 2.9639 . 7_656 no
    S1 H9 2.535(19) . 7_656 no
    S1 H10 2.9452 . 6_655 no
    S1 H12 3.1369 . 6_645 no
    S1 H14 3.4469 . 4_555 no
    O1 H15 2.8977 . 8_555 no
    O1 H16 3.1046 . 8_555 no
    O1 H19 2.9464 . 8_555 no
    O1 H24 3.5092 . 5_546 no
    O1 H26 2.8166 . 5_546 no
    N1 H2 3.0576 . 3_766 no
    N1 H15 3.1115 . 6_655 no
    N1 H16 3.0993 . 6_645 no
    N1 H17 3.5600 . 6_645 no
    N1 H21 3.2400 . 6_645 no
    N2 H9 3.437(19) . 7_656 no
    N2 H10 3.3208 . 6_655 no
    N2 H11 3.4566 . 6_655 no
    N2 H14 3.3440 . 6_655 no
    N2 H15 3.0750 . 6_655 no
    N2 H16 3.2031 . 6_645 no
    N2 H17 3.1252 . 6_645 no
    C1 H6 3.4304 . 2_756 no
    C1 H11 3.5543 . 8_555 no
    C1 H13 3.5770 . 8_555 no
    C1 H15 2.8884 . 8_555 no
    C1 H22 3.3520 . 5_556 no
    C1 H26 3.2103 . 5_546 no
    C2 H24 3.3234 . 5_546 no
    C2 H25 3.3303 . 5_546 no
    C2 H26 3.1138 . 5_546 no
    C3 H19 3.4814 . 8_555 no
    C3 H25 3.2537 . 5_546 no
    C3 H25 3.4321 . 7_655 no
    C3 H26 3.4990 . 5_546 no
    C4 H2 3.3491 . 3_766 no
    C4 H4 3.5050 . 3_756 no
    C4 H21 3.3174 . 6_645 no
    C4 H25 3.2313 . 7_655 no
    C5 H2 3.4202 . 3_766 no
    C5 H19 3.4947 . 6_655 no
    C5 H21 3.1656 . 6_645 no
    C5 H24 3.5947 . 6_645 no
    C6 H1 3.2687 . 2_756 no
    C6 H7 3.2430 . 2_756 no
    C6 H19 3.0816 . 6_655 no
    C6 H24 3.4177 . 6_645 no
    C7 H6 3.4668 . 2_756 no
    C7 H7 3.3134 . 2_756 no
    C7 H24 3.4181 . 5_546 no
    C8 H2 3.3768 . 3_766 no
    C8 H15 3.0523 . 6_655 no
    C8 H19 3.3283 . 6_655 no
    C8 H20 3.5758 . 6_645 no
    C8 H21 3.0459 . 6_645 no
    C9 H9 3.47(2) . 7_656 no
    C9 H10 3.0670 . 6_655 no
    C9 H11 3.1237 . 6_655 no
    C9 H12 3.4048 . 6_645 no
    C9 H13 3.4204 . 6_645 no
    C9 H16 3.3082 . 6_645 no
    C9 H17 3.2922 . 6_645 no
    C10 H3 3.3094 . 8_454 no
    C10 H13 3.1786 . 6_645 no
    C10 H17 3.4140 . 7_655 no
    C10 H18 3.5590 . 7_655 no
    C10 H20 3.3068 . 7_655 no
    C11 H3 3.0861 . 8_454 no
    C11 H11 3.3213 . 6_655 no
    C11 H14 3.3834 . 7_655 no
    C11 H17 3.3522 . 7_655 no
    C11 H18 3.4591 . 7_655 no
    C12 H3 3.0047 . 8_454 no
    C12 H8 3.4787 . 6_645 no
    C12 H9 3.537(17) . 6_645 no
    C12 H12 3.3737 . 7_655 no
    C12 H14 3.3701 . 7_655 no
    C12 H17 3.3197 . 7_655 no
    C13 H10 3.5527 . 7_655 no
    C13 H12 3.3534 . 7_655 no
    C13 H14 3.3332 . 7_655 no
    C14 H4 3.5310 . 8_454 no
    C14 H6 3.2785 . 6_645 no
    C14 H8 3.4473 . 6_645 no
    C14 H12 3.3760 . 7_655 no
    C15 H4 3.4923 . 8_454 no
    C15 H10 3.5289 . 7_655 no
    C16 H2 3.4817 . 5_444 no
    C16 H5 3.4872 . 7_655 no
    C16 H6 3.5292 . 6_645 no
    C16 H23 3.4170 . 2_654 no
    C16 H25 3.3726 . 2_654 no
    C17 H1 3.3558 . 5_454 no
    C17 H5 3.0329 . 7_655 no
    C17 H23 3.3270 . 2_654 no
    C17 H24 3.1111 . 2_654 no
    C17 H25 3.3030 . 2_654 no
    H1 C6 3.2687 . 2_756 no
    H1 C17 3.3558 . 5_546 no
    H1 H6 2.5789 . 2_756 no
    H1 H8 3.1650 . 2_756 no
    H1 H22 3.3830 . 5_556 no
    H1 H24 2.9558 . 5_546 no
    H1 H26 2.8571 . 5_546 no
    H2 N1 3.0576 . 3_766 no
    H2 C4 3.3491 . 3_766 no
    H2 C5 3.4202 . 3_766 no
    H2 C8 3.3768 . 3_766 no
    H2 C16 3.4817 . 5_556 no
    H2 H5 3.1680 . 3_766 no
    H2 H6 3.4703 . 2_756 no
    H2 H15 3.1378 . 8_555 no
    H2 H18 3.5729 . 5_556 no
    H2 H22 2.5239 . 5_556 no
    H3 S1 3.1229 . 8_555 no
    H3 C10 3.3094 . 8_555 no
    H3 C11 3.0861 . 8_555 no
    H3 C12 3.0047 . 8_555 no
    H3 H11 2.6381 . 8_555 no
    H3 H13 2.6829 . 8_555 no
    H3 H15 2.2865 . 8_555 no
    H3 H16 3.3522 . 8_555 no
    H3 H26 3.4022 . 5_546 no
    H4 C4 3.5050 . 3_756 no
    H4 C14 3.5310 . 8_555 no
    H4 C15 3.4923 . 8_555 no
    H4 H4 3.5163 . 3_756 no
    H4 H5 3.1607 . 3_756 no
    H4 H19 2.8569 . 8_555 no
    H4 H21 2.9400 . 8_555 no
    H4 H23 3.0754 . 8_555 no
    H4 H25 3.4102 . 5_546 no
    H4 H25 2.9160 . 7_655 no
    H4 H26 3.5353 . 5_546 no
    H5 C16 3.4872 . 7_655 no
    H5 C17 3.0329 . 7_655 no
    H5 H2 3.1680 . 3_766 no
    H5 H4 3.1607 . 3_756 no
    H5 H21 3.2685 . 6_645 no
    H5 H22 2.9783 . 7_655 no
    H5 H25 2.5007 . 7_655 no
    H5 H26 2.8847 . 7_655 no
    H6 C1 3.4304 . 2_756 no
    H6 C7 3.4668 . 2_756 no
    H6 C14 3.2785 . 6_655 no
    H6 C16 3.5292 . 6_655 no
    H6 H1 2.5789 . 2_756 no
    H6 H2 3.4703 . 2_756 no
    H6 H7 2.6947 . 2_756 no
    H6 H18 3.2113 . 6_655 no
    H6 H19 2.5304 . 6_655 no
    H6 H22 3.3118 . 6_655 no
    H6 H23 2.9820 . 6_655 no
    H6 H24 3.5408 . 6_645 no
    H7 C6 3.2430 . 2_756 no
    H7 C7 3.3134 . 2_756 no
    H7 H6 2.6947 . 2_756 no
    H7 H7 2.8520 . 2_756 no
    H7 H22 3.1062 . 5_556 no
    H7 H23 3.2518 . 5_556 no
    H7 H23 3.4467 . 6_655 no
    H7 H24 3.5593 . 5_546 no
    H8 S1 2.9639 . 7_656 no
    H8 C12 3.4787 . 6_655 no
    H8 C14 3.4473 . 6_655 no
    H8 H1 3.1650 . 2_756 no
    H8 H14 3.2245 . 6_655 no
    H8 H15 2.9005 . 6_655 no
    H8 H18 3.0839 . 6_655 no
    H8 H19 2.9561 . 6_655 no
    H8 H20 3.4994 . 6_645 no
    H8 H21 3.3796 . 6_645 no
    H9 S1 2.535(19) . 7_656 no
    H9 N2 3.437(19) . 7_656 no
    H9 C9 3.47(2) . 7_656 no
    H9 C12 3.537(17) . 6_655 no
    H9 H9 2.84(3) . 7_656 no
    H9 H10 3.3375 . 6_655 no
    H9 H14 3.0126 . 6_655 no
    H9 H15 3.1308 . 6_655 no
    H9 H16 3.5803 . 6_645 no
    H9 H17 3.1377 . 6_645 no
    H10 S1 2.9452 . 6_645 no
    H10 N2 3.3208 . 6_645 no
    H10 C9 3.0670 . 6_645 no
    H10 C13 3.5527 . 7_655 no
    H10 C15 3.5289 . 7_655 no
    H10 H9 3.3375 . 6_645 no
    H10 H13 3.1923 . 6_645 no
    H10 H17 2.7303 . 7_655 no
    H10 H18 3.3717 . 7_655 no
    H10 H20 2.6850 . 7_655 no
    H11 S2 3.4182 . 6_645 no
    H11 N2 3.4566 . 6_645 no
    H11 C1 3.5543 . 8_454 no
    H11 C9 3.1237 . 6_645 no
    H11 C11 3.3213 . 6_645 no
    H11 H3 2.6381 . 8_454 no
    H11 H12 3.0549 . 6_645 no
    H11 H13 2.7593 . 6_645 no
    H12 S1 3.1369 . 6_655 no
    H12 C9 3.4048 . 6_655 no
    H12 C12 3.3737 . 7_655 no
    H12 C13 3.3534 . 7_655 no
    H12 C14 3.3760 . 7_655 no
    H12 H11 3.0549 . 6_655 no
    H12 H14 2.6147 . 7_655 no
    H12 H17 2.9670 . 7_655 no
    H12 H18 2.6443 . 7_655 no
    H13 S2 3.1108 . 6_655 no
    H13 C1 3.5770 . 8_454 no
    H13 C9 3.4204 . 6_655 no
    H13 C10 3.1786 . 6_655 no
    H13 H3 2.6829 . 8_454 no
    H13 H10 3.1923 . 6_655 no
    H13 H11 2.7593 . 6_655 no
    H14 S1 3.4469 . 4_554 no
    H14 N2 3.3440 . 6_645 no
    H14 C11 3.3834 . 7_655 no
    H14 C12 3.3701 . 7_655 no
    H14 C13 3.3332 . 7_655 no
    H14 H8 3.2245 . 6_645 no
    H14 H9 3.0126 . 6_645 no
    H14 H12 2.6147 . 7_655 no
    H14 H14 3.0159 . 7_655 no
    H14 H17 2.5454 . 7_655 no
    H15 O1 2.8977 . 8_454 no
    H15 N1 3.1115 . 6_645 no
    H15 N2 3.0750 . 6_645 no
    H15 C1 2.8884 . 8_454 no
    H15 C8 3.0523 . 6_645 no
    H15 H2 3.1378 . 8_454 no
    H15 H3 2.2865 . 8_454 no
    H15 H8 2.9005 . 6_645 no
    H15 H9 3.1308 . 6_645 no
    H16 S2 3.4450 . 6_655 no
    H16 O1 3.1046 . 8_454 no
    H16 N1 3.0993 . 6_655 no
    H16 N2 3.2031 . 6_655 no
    H16 C9 3.3082 . 6_655 no
    H16 H3 3.3522 . 8_454 no
    H16 H9 3.5803 . 6_655 no
    H17 N1 3.5600 . 6_655 no
    H17 N2 3.1252 . 6_655 no
    H17 C9 3.2922 . 6_655 no
    H17 C10 3.4140 . 7_655 no
    H17 C11 3.3522 . 7_655 no
    H17 C12 3.3197 . 7_655 no
    H17 H9 3.1377 . 6_655 no
    H17 H10 2.7303 . 7_655 no
    H17 H12 2.9670 . 7_655 no
    H17 H14 2.5454 . 7_655 no
    H18 S2 3.3864 . 7_655 no
    H18 C10 3.5590 . 7_655 no
    H18 C11 3.4591 . 7_655 no
    H18 H2 3.5729 . 5_444 no
    H18 H6 3.2113 . 6_645 no
    H18 H8 3.0839 . 6_645 no
    H18 H10 3.3717 . 7_655 no
    H18 H12 2.6443 . 7_655 no
    H19 O1 2.9464 . 8_454 no
    H19 C3 3.4814 . 8_454 no
    H19 C5 3.4947 . 6_645 no
    H19 C6 3.0816 . 6_645 no
    H19 C8 3.3283 . 6_645 no
    H19 H4 2.8569 . 8_454 no
    H19 H6 2.5304 . 6_645 no
    H19 H8 2.9561 . 6_645 no
    H20 S2 3.1271 . 7_655 no
    H20 C8 3.5758 . 6_655 no
    H20 C10 3.3068 . 7_655 no
    H20 H8 3.4994 . 6_655 no
    H20 H10 2.6850 . 7_655 no
    H21 N1 3.2400 . 6_655 no
    H21 C4 3.3174 . 6_655 no
    H21 C5 3.1656 . 6_655 no
    H21 C8 3.0459 . 6_655 no
    H21 H4 2.9400 . 8_454 no
    H21 H5 3.2685 . 6_655 no
    H21 H8 3.3796 . 6_655 no
    H21 H25 3.5358 . 2_654 no
    H22 S2 3.2475 . 7_655 no
    H22 C1 3.3520 . 5_444 no
    H22 H1 3.3830 . 5_444 no
    H22 H2 2.5239 . 5_444 no
    H22 H5 2.9783 . 7_655 no
    H22 H6 3.3118 . 6_645 no
    H22 H7 3.1062 . 5_444 no
    H23 C16 3.4170 . 2_654 no
    H23 C17 3.3270 . 2_654 no
    H23 H4 3.0754 . 8_454 no
    H23 H6 2.9820 . 6_645 no
    H23 H7 3.2518 . 5_444 no
    H23 H7 3.4467 . 6_645 no
    H23 H23 2.7337 . 2_654 no
    H23 H24 3.4671 . 2_654 no
    H23 H25 2.7103 . 2_654 no
    H24 O1 3.5092 . 5_454 no
    H24 C2 3.3234 . 5_454 no
    H24 C5 3.5947 . 6_655 no
    H24 C6 3.4177 . 6_655 no
    H24 C7 3.4181 . 5_454 no
    H24 C17 3.1111 . 2_654 no
    H24 H1 2.9558 . 5_454 no
    H24 H6 3.5408 . 6_655 no
    H24 H7 3.5593 . 5_454 no
    H24 H23 3.4671 . 2_654 no
    H24 H24 2.5751 . 2_654 no
    H24 H25 2.8301 . 2_654 no
    H25 C2 3.3303 . 5_454 no
    H25 C3 3.2537 . 5_454 no
    H25 C3 3.4321 . 7_655 no
    H25 C4 3.2313 . 7_655 no
    H25 C16 3.3726 . 2_654 no
    H25 C17 3.3030 . 2_654 no
    H25 H4 3.4102 . 5_454 no
    H25 H4 2.9160 . 7_655 no
    H25 H5 2.5007 . 7_655 no
    H25 H21 3.5358 . 2_654 no
    H25 H23 2.7103 . 2_654 no
    H25 H24 2.8301 . 2_654 no
    H25 H25 3.2766 . 2_654 no
    H26 S2 3.5318 . 7_655 no
    H26 O1 2.8166 . 5_454 no
    H26 C1 3.2103 . 5_454 no
    H26 C2 3.1138 . 5_454 no
    H26 C3 3.4990 . 5_454 no
    H26 H1 2.8571 . 5_454 no
    H26 H3 3.4022 . 5_454 no
    H26 H4 3.5353 . 5_454 no
    H26 H5 2.8847 . 7_655 no
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_2
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    C9 S2 C10 . . . 103.31(7) no
    C1 O1 C2 . . . 117.34(13) no
    N2 N1 C8 . . . 115.06(13) no
    N1 N2 C9 . . . 120.45(12) no
    O1 C2 C3 . . . 115.73(14) no
    O1 C2 C7 . . . 124.43(13) no
    C3 C2 C7 . . . 119.84(13) no
    C2 C3 C4 . . . 120.49(15) no
    C3 C4 C5 . . . 120.34(13) no
    C4 C5 C6 . . . 118.36(13) no
    C4 C5 C8 . . . 122.16(12) no
    C6 C5 C8 . . . 119.48(14) no
    C5 C6 C7 . . . 121.60(15) no
    C2 C7 C6 . . . 119.36(13) no
    N1 C8 C5 . . . 121.56(14) no
    S2 C9 S1 . . . 125.81(8) no
    S2 C9 N2 . . . 113.54(11) no
    S1 C9 N2 . . . 120.65(12) no
    S2 C10 C11 . . . 113.70(10) no
    C10 C11 C12 . . . 112.19(12) no
    C11 C12 C13 . . . 112.27(12) no
    C12 C13 C14 . . . 113.33(12) no
    C13 C14 C15 . . . 113.09(12) no
    C14 C15 C16 . . . 114.09(13) no
    C15 C16 C17 . . . 112.36(14) no
    N1 N2 H9 . . . 118.4(11) no
    C9 N2 H9 . . . 120.9(11) no
    O1 C1 H1 . . . 109.474 no
    O1 C1 H2 . . . 109.472 no
    O1 C1 H3 . . . 109.468 no
    H1 C1 H2 . . . 109.473 no
    H1 C1 H3 . . . 109.468 no
    H2 C1 H3 . . . 109.472 no
    C2 C3 H4 . . . 119.755 no
    C4 C3 H4 . . . 119.750 no
    C3 C4 H5 . . . 119.819 no
    C5 C4 H5 . . . 119.836 no
    C5 C6 H6 . . . 119.199 no
    C7 C6 H6 . . . 119.198 no
    C2 C7 H7 . . . 120.319 no
    C6 C7 H7 . . . 120.323 no
    N1 C8 H8 . . . 119.213 no
    C5 C8 H8 . . . 119.226 no
    S2 C10 H10 . . . 108.816 no
    S2 C10 H11 . . . 108.818 no
    C11 C10 H10 . . . 108.829 no
    C11 C10 H11 . . . 108.819 no
    H10 C10 H11 . . . 107.692 no
    C10 C11 H12 . . . 109.164 no
    C10 C11 H13 . . . 109.167 no
    C12 C11 H12 . . . 109.165 no
    C12 C11 H13 . . . 109.183 no
    H12 C11 H13 . . . 107.873 no
    C11 C12 H14 . . . 109.164 no
    C11 C12 H15 . . . 109.150 no
    C13 C12 H14 . . . 109.145 no
    C13 C12 H15 . . . 109.144 no
    H14 C12 H15 . . . 107.864 no
    C12 C13 H16 . . . 108.911 no
    C12 C13 H17 . . . 108.908 no
    C14 C13 H16 . . . 108.897 no
    C14 C13 H17 . . . 108.910 no
    H16 C13 H17 . . . 107.734 no
    C13 C14 H18 . . . 108.957 no
    C13 C14 H19 . . . 108.962 no
    C15 C14 H18 . . . 108.966 no
    C15 C14 H19 . . . 108.970 no
    H18 C14 H19 . . . 107.759 no
    C14 C15 H20 . . . 108.728 no
    C14 C15 H21 . . . 108.736 no
    C16 C15 H20 . . . 108.725 no
    C16 C15 H21 . . . 108.741 no
    H20 C15 H21 . . . 107.632 no
    C15 C16 H22 . . . 109.138 no
    C15 C16 H23 . . . 109.119 no
    C17 C16 H22 . . . 109.139 no
    C17 C16 H23 . . . 109.125 no
    H22 C16 H23 . . . 107.857 no
    C16 C17 H24 . . . 109.476 no
    C16 C17 H25 . . . 109.469 no
    C16 C17 H26 . . . 109.467 no
    H24 C17 H25 . . . 109.485 no
    H24 C17 H26 . . . 109.469 no
    H25 C17 H26 . . . 109.462 no
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
    C9 S2 C10 C11 . . . . 83.88(10) no
    C10 S2 C9 S1 . . . . 3.71(11) no
    C10 S2 C9 N2 . . . . -176.36(9) no
    C1 O1 C2 C3 . . . . -174.08(13) no
    C1 O1 C2 C7 . . . . 5.0(2) no
    N2 N1 C8 C5 . . . . 176.89(11) no
    C8 N1 N2 C9 . . . . 173.58(11) no
    N1 N2 C9 S2 . . . . -4.84(16) no
    N1 N2 C9 S1 . . . . 175.10(10) no
    O1 C2 C3 C4 . . . . 178.82(12) no
    O1 C2 C7 C6 . . . . -178.47(12) no
    C3 C2 C7 C6 . . . . 0.5(2) no
    C7 C2 C3 C4 . . . . -0.3(3) no
    C2 C3 C4 C5 . . . .  0.0(3) no
    C3 C4 C5 C6 . . . . 0.0(2) no
    C3 C4 C5 C8 . . . . -179.23(12) no
    C4 C5 C6 C7 . . . . 0.3(2) no
    C4 C5 C8 N1 . . . . -10.9(2) no
    C6 C5 C8 N1 . . . . 169.89(13) no
    C8 C5 C6 C7 . . . . 179.53(12) no
    C5 C6 C7 C2 . . . . -0.5(3) no
    S2 C10 C11 C12 . . . . 169.73(9) no
    C10 C11 C12 C13 . . . . 177.45(11) no
    C11 C12 C13 C14 . . . . -177.31(12) no
    C12 C13 C14 C15 . . . . -176.22(12) no
    C13 C14 C15 C16 . . . . -178.79(12) no
    C14 C15 C16 C17 . . . . -171.39(12) no
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 H9 S1 7_656 0.86(2) 2.536(18) 3.3870(11) 170.9(16)
