##############################################################################
###                                                                        ###
###        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.                                        #
#                                                                            #
# 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/  #
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data_global
_audit_creation_method     'from SHELXL97 CIF and IUCr SHELXL97-template'
_journal_date_recd_electronic     2010-02-11
_journal_date_accepted     2010-02-16
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2010
_journal_volume     66
_journal_issue      3
_journal_page_first     o660
_journal_page_last     o661
_journal_paper_category     QO
_journal_coeditor_code     RK2192
_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
;\
2,25-Dioxo-27,28-diphenyl-30-oxa-29-thia-3,10,17,24-\
tetraazapentacyclo[24.2.1.1^12,15^.0^4,9^.0^18,23^]triaconta-\
5,7,9(4),10,12,14,16,18,20,22,26,28-dodecaene chloroform disolvate
;
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     SHELXL97
_chemical_name_systematic
;
2,25-Dioxo-27,28-diphenyl-30-oxa-29-thia-3,10,17,24-
tetraazapentacyclo[24.2.1.1^12,15^.0^4,9^.0^18,23^]triaconta-
5,7,9(4),10,12,14,16,18,20,22,26,28-dodecaene chloroform disolvate
;
_chemical_name_common     ?
_chemical_formula_moiety     'C36 H24 N4 O3 S, 2(C H Cl3)'
_chemical_formula_sum     'C38 H26 Cl6 N4 O3 S'
_chemical_formula_iupac     'C36 H24 N4 O3 S, 2C H Cl3'
_chemical_formula_weight     831.40
_chemical_melting_point     ?
_symmetry_cell_setting     'Monoclinic'
_symmetry_space_group_name_H-M     'P 21/c'
_symmetry_space_group_name_Hall     '-P 2ybc'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, y+1/2, -z+1/2'
    '-x, -y, -z'
    'x, -y-1/2, z-1/2'
_cell_length_a     13.0957(15)
_cell_length_b     31.854(3)
_cell_length_c     8.7368(9)
_cell_angle_alpha     90.00
_cell_angle_beta     98.857(3)
_cell_angle_gamma     90.00
_cell_volume     3601.1(7)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     5725
_cell_measurement_theta_min     2.45
_cell_measurement_theta_max     26.63
_cell_measurement_temperature     120(2)
_exptl_crystal_description     'prism'
_exptl_crystal_colour     'dark--orange'
_exptl_crystal_size_max     0.30
_exptl_crystal_size_mid     0.24
_exptl_crystal_size_min     0.21
_exptl_crystal_density_diffrn     1.533
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     1696
_exptl_absorpt_coefficient_mu     0.581
_exptl_absorpt_correction_type     'multi-scan'
_exptl_absorpt_process_details     '(SADABS; Sheldrick, 1998)'
_exptl_absorpt_correction_T_min     0.845
_exptl_absorpt_correction_T_max     0.888
_exptl_special_details
;
;
_diffrn_ambient_temperature     120(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 SMART 1K CCD'
_diffrn_measurement_method     'φ-- and ω--scans'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     29858
_diffrn_reflns_av_R_equivalents     0.0606
_diffrn_reflns_av_sigmaI/netI     0.0736
_diffrn_reflns_theta_min     1.70
_diffrn_reflns_theta_max     27.03
_diffrn_reflns_theta_full     27.03
_diffrn_measured_fraction_theta_max     0.989
_diffrn_measured_fraction_theta_full     0.989
_diffrn_reflns_limit_h_min     -16
_diffrn_reflns_limit_h_max     16
_diffrn_reflns_limit_k_min     -40
_diffrn_reflns_limit_k_max     40
_diffrn_reflns_limit_l_min     -11
_diffrn_reflns_limit_l_max     11
_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     7802
_reflns_number_gt     4582
_reflns_threshold_expression     'I>2σ(I)'
_refine_ls_structure_factor_coef     'Fsqd'
_refine_ls_matrix_type     'full'
_refine_ls_R_factor_all     0.0945
_refine_ls_R_factor_gt     0.0496
_refine_ls_wR_factor_gt     0.0983
_refine_ls_wR_factor_ref     0.1079
_refine_ls_goodness_of_fit_ref     1.005
_refine_ls_restrained_S_all     1.005
_refine_ls_number_reflns     7802
_refine_ls_number_parameters     469
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     'constr'
_refine_ls_weighting_scheme     'calc'
_refine_ls_weighting_details
                  'calc w=1/[σ²(Fo²)+(0.045P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     'geom'
_atom_sites_solution_primary     'direct'
_atom_sites_solution_secondary     'difmap'
_refine_ls_shift/su_max     0.001
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.424
_refine_diff_density_min     -0.287
_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'
    'Cl' 'Cl' 0.1484 0.1585
                         '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     'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXL97 (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 0.57191(5) 0.45496(2) 0.59993(9) 0.02602(18) Uani d . 1 . .
    O O1 0.38015(15) 0.39570(6) 0.8264(2) 0.0325(5) Uani d . 1 . .
    O O2 0.58881(14) 0.58584(5) 0.6945(2) 0.0255(4) Uani d . 1 . .
    O O3 0.80044(15) 0.41512(6) 0.4006(2) 0.0338(5) Uani d . 1 . .
    N N1 0.42143(17) 0.46535(7) 0.8191(3) 0.0241(5) Uani d . 1 . .
    H H1N 0.4641 0.4840 0.7846 0.029 Uiso d R 1 . .
    N N2 0.43040(17) 0.54752(7) 0.8331(3) 0.0255(5) Uani d . 1 . .
    N N3 0.74814(18) 0.56185(7) 0.5267(3) 0.0265(6) Uani d . 1 . .
    N N4 0.76316(17) 0.48108(7) 0.4781(3) 0.0258(6) Uani d . 1 . .
    H H4N 0.7254 0.4959 0.5370 0.031 Uiso d R 1 . .
    C C1 0.6697(2) 0.42298(8) 0.5574(3) 0.0248(7) Uani d . 1 . .
    C C2 0.6625(2) 0.38325(8) 0.6169(3) 0.0238(6) Uani d . 1 . .
    C C3 0.5764(2) 0.37870(8) 0.6978(3) 0.0229(6) Uani d . 1 . .
    C C4 0.5207(2) 0.41545(8) 0.6990(3) 0.0228(6) Uani d . 1 . .
    C C5 0.4332(2) 0.42398(8) 0.7865(3) 0.0253(7) Uani d . 1 . .
    C C6 0.3511(2) 0.48458(9) 0.9041(3) 0.0260(7) Uani d . 1 . .
    C C7 0.3535(2) 0.52889(8) 0.9089(3) 0.0245(6) Uani d . 1 . .
    C C8 0.2852(2) 0.54974(9) 0.9897(3) 0.0286(7) Uani d . 1 . .
    H H8 0.2848 0.5796 0.9918 0.034 Uiso calc R 1 . .
    C C9 0.2181(2) 0.52777(9) 1.0667(3) 0.0326(7) Uani d . 1 . .
    H H9A 0.1718 0.5424 1.1214 0.039 Uiso calc R 1 . .
    C C10 0.2181(2) 0.48450(9) 1.0643(4) 0.0341(8) Uani d . 1 . .
    H H10 0.1732 0.4695 1.1203 0.041 Uiso calc R 1 . .
    C C11 0.2827(2) 0.46250(9) 0.9815(3) 0.0284(7) Uani d . 1 . .
    H H11 0.2803 0.4327 0.9775 0.034 Uiso calc R 1 . .
    C C12 0.4479(2) 0.58709(9) 0.8440(3) 0.0279(7) Uani d . 1 . .
    H H12 0.4060 0.6035 0.9006 0.033 Uiso calc R 1 . .
    C C13 0.5266(2) 0.60808(8) 0.7761(3) 0.0268(7) Uani d . 1 . .
    C C14 0.5540(2) 0.64955(9) 0.7810(3) 0.0314(7) Uani d . 1 . .
    H H14 0.5227 0.6715 0.8308 0.038 Uiso calc R 1 . .
    C C15 0.6373(2) 0.65331(9) 0.6985(3) 0.0300(7) Uani d . 1 . .
    H H15 0.6730 0.6784 0.6810 0.036 Uiso calc R 1 . .
    C C16 0.6570(2) 0.61423(8) 0.6485(3) 0.0255(7) Uani d . 1 . .
    C C17 0.7350(2) 0.60029(9) 0.5601(3) 0.0271(7) Uani d . 1 . .
    H H17 0.7788 0.6207 0.5250 0.033 Uiso calc R 1 . .
    C C18 0.8263(2) 0.54995(9) 0.4407(3) 0.0253(7) Uani d . 1 . .
    C C19 0.8333(2) 0.50648(9) 0.4126(3) 0.0269(7) Uani d . 1 . .
    C C20 0.9060(2) 0.49109(9) 0.3278(3) 0.0293(7) Uani d . 1 . .
    H H20 0.9100 0.4618 0.3091 0.035 Uiso calc R 1 . .
    C C21 0.9727(2) 0.51832(9) 0.2706(4) 0.0348(8) Uani d . 1 . .
    H H21 1.0225 0.5077 0.2122 0.042 Uiso calc R 1 . .
    C C22 0.9675(2) 0.56104(9) 0.2977(4) 0.0339(8) Uani d . 1 . .
    H H22 1.0141 0.5795 0.2583 0.041 Uiso calc R 1 . .
    C C23 0.8952(2) 0.57689(9) 0.3816(4) 0.0320(7) Uani d . 1 . .
    H H23 0.8921 0.6063 0.3993 0.038 Uiso calc R 1 . .
    C C24 0.7509(2) 0.43888(9) 0.4706(3) 0.0260(7) Uani d . 1 . .
    C C25 0.7390(2) 0.34909(8) 0.6047(3) 0.0258(7) Uani d . 1 . .
    C C26 0.7238(2) 0.31965(9) 0.4887(4) 0.0356(8) Uani d . 1 . .
    H H26 0.6637 0.3210 0.4125 0.043 Uiso calc R 1 . .
    C C27 0.7960(3) 0.28761(9) 0.4816(4) 0.0438(9) Uani d . 1 . .
    H H27 0.7851 0.2674 0.4007 0.053 Uiso calc R 1 . .
    C C28 0.8824(3) 0.28547(10) 0.5916(4) 0.0451(9) Uani d . 1 . .
    H H28 0.9313 0.2636 0.5880 0.054 Uiso calc R 1 . .
    C C29 0.8980(3) 0.31500(11) 0.7067(4) 0.0463(9) Uani d . 1 . .
    H H29 0.9583 0.3136 0.7825 0.056 Uiso calc R 1 . .
    C C30 0.8277(2) 0.34644(9) 0.7135(4) 0.0353(8) Uani d . 1 . .
    H H30 0.8397 0.3667 0.7940 0.042 Uiso calc R 1 . .
    C C31 0.5545(2) 0.33855(8) 0.7748(3) 0.0232(6) Uani d . 1 . .
    C C32 0.6213(2) 0.32491(8) 0.9032(3) 0.0274(7) Uani d . 1 . .
    H H32 0.6791 0.3417 0.9442 0.033 Uiso calc R 1 . .
    C C33 0.6045(2) 0.28673(9) 0.9726(4) 0.0330(7) Uani d . 1 . .
    H H33 0.6496 0.2780 1.0628 0.040 Uiso calc R 1 . .
    C C34 0.5235(2) 0.26168(9) 0.9119(4) 0.0330(8) Uani d . 1 . .
    H H34 0.5131 0.2354 0.9584 0.040 Uiso calc R 1 . .
    C C35 0.4571(2) 0.27476(9) 0.7830(4) 0.0311(7) Uani d . 1 . .
    H H35 0.4010 0.2573 0.7404 0.037 Uiso calc R 1 . .
    C C36 0.4715(2) 0.31338(8) 0.7147(3) 0.0250(6) Uani d . 1 . .
    H H36 0.4246 0.3225 0.6271 0.030 Uiso calc R 1 . .
    Cl Cl1 0.18557(6) 0.31001(2) 0.69064(9) 0.0365(2) Uani d . 1 . .
    Cl Cl2 0.15795(6) 0.35523(2) 0.96738(9) 0.0391(2) Uani d . 1 . .
    Cl Cl3 0.24483(7) 0.27221(2) 0.99017(10) 0.0428(2) Uani d . 1 . .
    C C37 0.2369(2) 0.31996(9) 0.8865(3) 0.0328(7) Uani d . 1 . .
    H H37 0.3077 0.3322 0.8923 0.039 Uiso calc R 1 . .
    Cl Cl4 1.05290(6) 0.31392(3) 0.32391(10) 0.0456(2) Uani d . 1 . .
    Cl Cl5 1.01463(7) 0.39768(3) 0.20247(12) 0.0556(3) Uani d . 1 . .
    Cl Cl6 0.86232(7) 0.33276(3) 0.12830(11) 0.0590(3) Uani d . 1 . .
    C C38 0.9583(2) 0.35249(10) 0.2702(4) 0.0385(8) Uani d . 1 . .
    H H38 0.9263 0.3602 0.3632 0.046 Uiso calc R 1 . .
_geom_special_details
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes) are
 estimated using the full covariance matrix. The cell s.u.'s are taken into
 account individually in the estimation of s.u.'s in distances, angles and
 torsion angles; correlations between s.u.'s in cell parameters are only used
 when they are defined by crystal symmetry. An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'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 C4 . 1.721(3) ?
    S1 C1 . 1.721(3) ?
    O1 C5 . 1.221(3) ?
    O2 C13 . 1.361(3) ?
    O2 C16 . 1.374(3) ?
    O3 C24 . 1.221(3) ?
    N1 C5 . 1.362(3) ?
    N1 C6 . 1.409(3) ?
    N1 H1N . 0.8999 ?
    N2 C12 . 1.282(3) ?
    N2 C7 . 1.418(3) ?
    N3 C17 . 1.276(3) ?
    N3 C18 . 1.411(3) ?
    N4 C24 . 1.354(3) ?
    N4 C19 . 1.410(3) ?
    N4 H4N . 0.8999 ?
    C1 C2 . 1.377(4) ?
    C1 C24 . 1.486(4) ?
    C2 C3 . 1.427(4) ?
    C2 C25 . 1.495(4) ?
    C3 C4 . 1.380(4) ?
    C3 C31 . 1.493(4) ?
    C4 C5 . 1.497(4) ?
    C6 C11 . 1.393(4) ?
    C6 C7 . 1.412(4) ?
    C7 C8 . 1.391(4) ?
    C8 C9 . 1.377(4) ?
    C8 H8 . 0.9500 ?
    C9 C10 . 1.378(4) ?
    C9 H9A . 0.9500 ?
    C10 C11 . 1.385(4) ?
    C10 H10 . 0.9500 ?
    C11 H11 . 0.9500 ?
    C12 C13 . 1.431(4) ?
    C12 H12 . 0.9500 ?
    C13 C14 . 1.368(4) ?
    C14 C15 . 1.402(4) ?
    C14 H14 . 0.9500 ?
    C15 C16 . 1.357(4) ?
    C15 H15 . 0.9500 ?
    C16 C17 . 1.442(4) ?
    C17 H17 . 0.9500 ?
    C18 C23 . 1.401(4) ?
    C18 C19 . 1.412(4) ?
    C19 C20 . 1.384(4) ?
    C20 C21 . 1.378(4) ?
    C20 H20 . 0.9500 ?
    C21 C22 . 1.385(4) ?
    C21 H21 . 0.9500 ?
    C22 C23 . 1.379(4) ?
    C22 H22 . 0.9500 ?
    C23 H23 . 0.9500 ?
    C25 C26 . 1.373(4) ?
    C25 C30 . 1.385(4) ?
    C26 C27 . 1.399(4) ?
    C26 H26 . 0.9500 ?
    C27 C28 . 1.369(5) ?
    C27 H27 . 0.9500 ?
    C28 C29 . 1.369(5) ?
    C28 H28 . 0.9500 ?
    C29 C30 . 1.369(4) ?
    C29 H29 . 0.9500 ?
    C30 H30 . 0.9500 ?
    C31 C32 . 1.383(4) ?
    C31 C36 . 1.387(4) ?
    C32 C33 . 1.392(4) ?
    C32 H32 . 0.9500 ?
    C33 C34 . 1.368(4) ?
    C33 H33 . 0.9500 ?
    C34 C35 . 1.377(4) ?
    C34 H34 . 0.9500 ?
    C35 C36 . 1.393(4) ?
    C35 H35 . 0.9500 ?
    C36 H36 . 0.9500 ?
    Cl1 C37 . 1.768(3) ?
    Cl2 C37 . 1.748(3) ?
    Cl3 C37 . 1.765(3) ?
    C37 H37 . 1.0000 ?
    Cl4 C38 . 1.757(3) ?
    Cl5 C38 . 1.761(3) ?
    Cl6 C38 . 1.741(3) ?
    C38 H38 . 1.0000 ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    C4 S1 C1 . . 92.08(13) ?
    C13 O2 C16 . . 106.2(2) ?
    C5 N1 C6 . . 129.4(2) ?
    C5 N1 H1N . . 118.3 ?
    C6 N1 H1N . . 112.3 ?
    C12 N2 C7 . . 120.6(2) ?
    C17 N3 C18 . . 120.9(2) ?
    C24 N4 C19 . . 129.0(2) ?
    C24 N4 H4N . . 118.4 ?
    C19 N4 H4N . . 112.4 ?
    C2 C1 C24 . . 127.0(2) ?
    C2 C1 S1 . . 111.4(2) ?
    C24 C1 S1 . . 121.5(2) ?
    C1 C2 C3 . . 112.7(2) ?
    C1 C2 C25 . . 123.8(2) ?
    C3 C2 C25 . . 123.5(2) ?
    C4 C3 C2 . . 112.1(2) ?
    C4 C3 C31 . . 125.8(2) ?
    C2 C3 C31 . . 122.1(2) ?
    C3 C4 C5 . . 127.2(2) ?
    C3 C4 S1 . . 111.7(2) ?
    C5 C4 S1 . . 120.81(19) ?
    O1 C5 N1 . . 124.5(3) ?
    O1 C5 C4 . . 121.7(2) ?
    N1 C5 C4 . . 113.7(2) ?
    C11 C6 N1 . . 123.9(2) ?
    C11 C6 C7 . . 120.2(3) ?
    N1 C6 C7 . . 115.9(2) ?
    C8 C7 C6 . . 118.6(3) ?
    C8 C7 N2 . . 126.6(2) ?
    C6 C7 N2 . . 114.8(2) ?
    C9 C8 C7 . . 120.9(3) ?
    C9 C8 H8 . . 119.5 ?
    C7 C8 H8 . . 119.5 ?
    C8 C9 C10 . . 119.9(3) ?
    C8 C9 H9A . . 120.0 ?
    C10 C9 H9A . . 120.0 ?
    C9 C10 C11 . . 121.1(3) ?
    C9 C10 H10 . . 119.5 ?
    C11 C10 H10 . . 119.5 ?
    C10 C11 C6 . . 119.2(3) ?
    C10 C11 H11 . . 120.4 ?
    C6 C11 H11 . . 120.4 ?
    N2 C12 C13 . . 124.1(3) ?
    N2 C12 H12 . . 118.0 ?
    C13 C12 H12 . . 118.0 ?
    O2 C13 C14 . . 110.1(2) ?
    O2 C13 C12 . . 120.1(2) ?
    C14 C13 C12 . . 129.8(3) ?
    C13 C14 C15 . . 106.7(2) ?
    C13 C14 H14 . . 126.6 ?
    C15 C14 H14 . . 126.6 ?
    C16 C15 C14 . . 106.8(2) ?
    C16 C15 H15 . . 126.6 ?
    C14 C15 H15 . . 126.6 ?
    C15 C16 O2 . . 110.1(2) ?
    C15 C16 C17 . . 129.9(3) ?
    O2 C16 C17 . . 120.0(2) ?
    N3 C17 C16 . . 123.3(3) ?
    N3 C17 H17 . . 118.3 ?
    C16 C17 H17 . . 118.3 ?
    C23 C18 N3 . . 126.4(3) ?
    C23 C18 C19 . . 118.3(3) ?
    N3 C18 C19 . . 115.3(2) ?
    C20 C19 N4 . . 124.0(3) ?
    C20 C19 C18 . . 120.6(3) ?
    N4 C19 C18 . . 115.4(2) ?
    C21 C20 C19 . . 119.9(3) ?
    C21 C20 H20 . . 120.1 ?
    C19 C20 H20 . . 120.1 ?
    C20 C21 C22 . . 120.4(3) ?
    C20 C21 H21 . . 119.8 ?
    C22 C21 H21 . . 119.8 ?
    C23 C22 C21 . . 120.4(3) ?
    C23 C22 H22 . . 119.8 ?
    C21 C22 H22 . . 119.8 ?
    C22 C23 C18 . . 120.4(3) ?
    C22 C23 H23 . . 119.8 ?
    C18 C23 H23 . . 119.8 ?
    O3 C24 N4 . . 124.9(3) ?
    O3 C24 C1 . . 121.4(2) ?
    N4 C24 C1 . . 113.7(2) ?
    C26 C25 C30 . . 118.5(3) ?
    C26 C25 C2 . . 121.8(3) ?
    C30 C25 C2 . . 119.7(3) ?
    C25 C26 C27 . . 120.6(3) ?
    C25 C26 H26 . . 119.7 ?
    C27 C26 H26 . . 119.7 ?
    C28 C27 C26 . . 119.8(3) ?
    C28 C27 H27 . . 120.1 ?
    C26 C27 H27 . . 120.1 ?
    C29 C28 C27 . . 119.7(3) ?
    C29 C28 H28 . . 120.1 ?
    C27 C28 H28 . . 120.1 ?
    C30 C29 C28 . . 120.6(3) ?
    C30 C29 H29 . . 119.7 ?
    C28 C29 H29 . . 119.7 ?
    C29 C30 C25 . . 120.9(3) ?
    C29 C30 H30 . . 119.6 ?
    C25 C30 H30 . . 119.6 ?
    C32 C31 C36 . . 119.1(2) ?
    C32 C31 C3 . . 119.5(2) ?
    C36 C31 C3 . . 121.2(3) ?
    C31 C32 C33 . . 120.3(3) ?
    C31 C32 H32 . . 119.8 ?
    C33 C32 H32 . . 119.8 ?
    C34 C33 C32 . . 120.4(3) ?
    C34 C33 H33 . . 119.8 ?
    C32 C33 H33 . . 119.8 ?
    C33 C34 C35 . . 119.7(3) ?
    C33 C34 H34 . . 120.2 ?
    C35 C34 H34 . . 120.2 ?
    C34 C35 C36 . . 120.5(3) ?
    C34 C35 H35 . . 119.8 ?
    C36 C35 H35 . . 119.8 ?
    C31 C36 C35 . . 119.9(3) ?
    C31 C36 H36 . . 120.0 ?
    C35 C36 H36 . . 120.0 ?
    Cl2 C37 Cl3 . . 109.78(16) ?
    Cl2 C37 Cl1 . . 110.25(16) ?
    Cl3 C37 Cl1 . . 109.00(16) ?
    Cl2 C37 H37 . . 109.3 ?
    Cl3 C37 H37 . . 109.3 ?
    Cl1 C37 H37 . . 109.3 ?
    Cl6 C38 Cl4 . . 109.85(17) ?
    Cl6 C38 Cl5 . . 110.45(18) ?
    Cl4 C38 Cl5 . . 110.26(17) ?
    Cl6 C38 H38 . . 108.7 ?
    Cl4 C38 H38 . . 108.7 ?
    Cl5 C38 H38 . . 108.7 ?
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 . . . . 0.3(2) ?
    C4 S1 C1 C24 . . . . -178.1(2) ?
    C24 C1 C2 C3 . . . . 178.4(3) ?
    S1 C1 C2 C3 . . . . 0.1(3) ?
    C24 C1 C2 C25 . . . . 1.0(5) ?
    S1 C1 C2 C25 . . . . -177.3(2) ?
    C1 C2 C3 C4 . . . . -0.6(3) ?
    C25 C2 C3 C4 . . . . 176.8(3) ?
    C1 C2 C3 C31 . . . . -178.7(3) ?
    C25 C2 C3 C31 . . . . -1.4(4) ?
    C2 C3 C4 C5 . . . . -172.8(3) ?
    C31 C3 C4 C5 . . . . 5.3(5) ?
    C2 C3 C4 S1 . . . . 0.8(3) ?
    C31 C3 C4 S1 . . . . 178.9(2) ?
    C1 S1 C4 C3 . . . . -0.7(2) ?
    C1 S1 C4 C5 . . . . 173.4(2) ?
    C6 N1 C5 O1 . . . . 1.3(5) ?
    C6 N1 C5 C4 . . . . -177.0(3) ?
    C3 C4 C5 O1 . . . . -24.3(4) ?
    S1 C4 C5 O1 . . . . 162.6(2) ?
    C3 C4 C5 N1 . . . . 154.1(3) ?
    S1 C4 C5 N1 . . . . -19.0(3) ?
    C5 N1 C6 C11 . . . . 4.6(5) ?
    C5 N1 C6 C7 . . . . -175.9(3) ?
    C11 C6 C7 C8 . . . . -1.2(4) ?
    N1 C6 C7 C8 . . . . 179.3(2) ?
    C11 C6 C7 N2 . . . . 176.6(2) ?
    N1 C6 C7 N2 . . . . -2.9(4) ?
    C12 N2 C7 C8 . . . . 5.3(4) ?
    C12 N2 C7 C6 . . . . -172.3(3) ?
    C6 C7 C8 C9 . . . . 1.5(4) ?
    N2 C7 C8 C9 . . . . -175.9(3) ?
    C7 C8 C9 C10 . . . . 0.0(5) ?
    C8 C9 C10 C11 . . . . -2.0(5) ?
    C9 C10 C11 C6 . . . . 2.3(5) ?
    N1 C6 C11 C10 . . . . 178.7(3) ?
    C7 C6 C11 C10 . . . . -0.7(4) ?
    C7 N2 C12 C13 . . . . 177.5(3) ?
    C16 O2 C13 C14 . . . . 0.3(3) ?
    C16 O2 C13 C12 . . . . -178.4(3) ?
    N2 C12 C13 O2 . . . . -0.4(5) ?
    N2 C12 C13 C14 . . . . -178.9(3) ?
    O2 C13 C14 C15 . . . . 0.1(3) ?
    C12 C13 C14 C15 . . . . 178.7(3) ?
    C13 C14 C15 C16 . . . . -0.4(3) ?
    C14 C15 C16 O2 . . . . 0.7(3) ?
    C14 C15 C16 C17 . . . . -179.2(3) ?
    C13 O2 C16 C15 . . . . -0.6(3) ?
    C13 O2 C16 C17 . . . . 179.3(2) ?
    C18 N3 C17 C16 . . . . -179.5(3) ?
    C15 C16 C17 N3 . . . . 176.6(3) ?
    O2 C16 C17 N3 . . . . -3.3(4) ?
    C17 N3 C18 C23 . . . . -0.9(4) ?
    C17 N3 C18 C19 . . . . 179.5(3) ?
    C24 N4 C19 C20 . . . . -1.4(5) ?
    C24 N4 C19 C18 . . . . 179.5(3) ?
    C23 C18 C19 C20 . . . . -0.4(4) ?
    N3 C18 C19 C20 . . . . 179.2(3) ?
    C23 C18 C19 N4 . . . . 178.7(3) ?
    N3 C18 C19 N4 . . . . -1.7(4) ?
    N4 C19 C20 C21 . . . . -178.8(3) ?
    C18 C19 C20 C21 . . . . 0.2(4) ?
    C19 C20 C21 C22 . . . . 0.2(5) ?
    C20 C21 C22 C23 . . . . -0.4(5) ?
    C21 C22 C23 C18 . . . . 0.2(5) ?
    N3 C18 C23 C22 . . . . -179.3(3) ?
    C19 C18 C23 C22 . . . . 0.2(4) ?
    C19 N4 C24 O3 . . . . -0.9(5) ?
    C19 N4 C24 C1 . . . . 178.9(3) ?
    C2 C1 C24 O3 . . . . 24.1(5) ?
    S1 C1 C24 O3 . . . . -157.8(2) ?
    C2 C1 C24 N4 . . . . -155.7(3) ?
    S1 C1 C24 N4 . . . . 22.5(3) ?
    C1 C2 C25 C26 . . . . -95.4(4) ?
    C3 C2 C25 C26 . . . . 87.5(4) ?
    C1 C2 C25 C30 . . . . 85.3(4) ?
    C3 C2 C25 C30 . . . . -91.8(3) ?
    C30 C25 C26 C27 . . . . 0.4(4) ?
    C2 C25 C26 C27 . . . . -178.9(3) ?
    C25 C26 C27 C28 . . . . 0.3(5) ?
    C26 C27 C28 C29 . . . . -0.7(5) ?
    C27 C28 C29 C30 . . . . 0.5(5) ?
    C28 C29 C30 C25 . . . . 0.1(5) ?
    C26 C25 C30 C29 . . . . -0.6(4) ?
    C2 C25 C30 C29 . . . . 178.8(3) ?
    C4 C3 C31 C32 . . . . -110.0(3) ?
    C2 C3 C31 C32 . . . . 67.9(4) ?
    C4 C3 C31 C36 . . . . 73.7(4) ?
    C2 C3 C31 C36 . . . . -108.4(3) ?
    C36 C31 C32 C33 . . . . -1.0(4) ?
    C3 C31 C32 C33 . . . . -177.4(3) ?
    C31 C32 C33 C34 . . . . 2.0(4) ?
    C32 C33 C34 C35 . . . . -1.3(4) ?
    C33 C34 C35 C36 . . . . -0.4(4) ?
    C32 C31 C36 C35 . . . . -0.6(4) ?
    C3 C31 C36 C35 . . . . 175.7(3) ?
    C34 C35 C36 C31 . . . . 1.3(4) ?
loop_
    _geom_hbond_atom_site_label_D
    _geom_hbond_atom_site_label_H
    _geom_hbond_atom_site_label_A
    _geom_hbond_site_symmetry_A
    _geom_hbond_distance_DH
    _geom_hbond_distance_HA
    _geom_hbond_distance_DA
    _geom_hbond_angle_DHA
    _geom_hbond_publ_flag
    N1 H1N N2 . 0.90 2.13 2.622(3) 114 y
    N1 H1N S1 . 0.90 2.48 2.970(3) 115 y
    N4 H4N N3 . 0.90 2.13 2.620(3) 114 y
    N4 H4N S1 . 0.90 2.53 2.986(3) 112 y
    C32 H32 Cl6 1_556 0.95 2.69 3.461(3) 139 y
    C37 H37 O1 . 1.00 2.34 3.149(3) 137 y
    C38 H38 O3 . 1.00 2.46 3.205(3) 131 y
