##############################################################################
#                                                                            #
# 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_global
_audit_creation_method     'PLATON <TABLE ACC> option'
_journal_date_recd_electronic     2012-04-03
_journal_date_accepted     2012-04-08
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2012
_journal_volume     68
_journal_issue      5
_journal_page_first     o1505
_journal_page_last     o1506
_journal_paper_category     QO
_journal_paper_doi     10.1107/S1600536812015371
_journal_coeditor_code     IS5113
_publ_contact_author_name
;
Dr. Mehmet Akkurt
;
_publ_contact_author_address
;
Department of Physics
Faculty of Sciences
Erciyes University
38039 Kayseri
Turkey
;
_publ_contact_author_email     akkurt@erciyes.edu.tr
_publ_contact_author_fax     '+90-352-4374933'
_publ_contact_author_phone     '+90-352-4374901 ext. 33106'
_publ_section_title
;\
2-[6-(4-Bromophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]-N-[8-(4-\
hydroxyphenyl)-2-methyl-3-oxo-1-thia-4-azaspiro[4.5]decan-4-yl]acetamide
ethanol disolvate
;
loop_
    _publ_author_name
    _publ_author_address
    'Mehmet Akkurt'
; Department of Physics,
  Faculty of Sciences,
  Erciyes University,
  38039 Kayseri,
  Turkey
;
    'Elif Gürsoy'
;
Department of Pharmaceutical Chemistry,
Faculty of Pharmacy,
University of Istanbul,
34116 Beyazıt,
Istanbul,
Turkey
;
    'Nuray Ulusoy Güzeldemirci'
;
Department of Pharmaceutical Chemistry,
Faculty of Pharmacy,
University of Istanbul,
34116 Beyazıt,
Istanbul,
Turkey
;
    'Sevim Türktekin-Çelikesir'
; Department of Physics,
  Faculty of Sciences,
  Erciyes University,
  38039 Kayseri,
  Turkey
;
    'Muhammad Nawaz Tahir'
;
Department of Physics,
University of Sargodha,
Sargodha,
Pakistan
;
data_I
_chemical_name_systematic
;
2-[6-(4-Bromophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]-N-
[8-(4-hydroxyphenyl)-2-methyl-3-oxo-1-thia-4-azaspiro[4.5]decan-4-yl]acetamide
ethanol disolvate
;
_chemical_name_common     ?
_chemical_formula_moiety     'C28 H27 Br N4 O3 S2, 2(C2 H6 O)'
_chemical_formula_sum     'C32 H39 Br N4 O5 S2'
_chemical_formula_structural     ?
_chemical_formula_iupac     'C28 H27 Br N4 O3 S2, 2C2 H6 O'
_chemical_formula_weight     703.71
_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_site_id
    _symmetry_equiv_pos_as_xyz
    1 x,y,z
    2 -x,1/2+y,1/2-z
    3 -x,-y,-z
    4 x,1/2-y,1/2+z
_cell_length_a     14.9549(15)
_cell_length_b     13.2642(11)
_cell_length_c     17.9393(17)
_cell_angle_alpha     90
_cell_angle_beta     109.015(3)
_cell_angle_gamma     90
_cell_volume     3364.4(5)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     327
_cell_measurement_theta_min     3.5
_cell_measurement_theta_max     20
_cell_measurement_temperature     296(2)
_cell_special_details
;
;
_exptl_crystal_description     prism
_exptl_crystal_colour     white
_exptl_crystal_size_max     0.35
_exptl_crystal_size_mid     0.25
_exptl_crystal_size_min     0.22
_exptl_crystal_size_rad     ?
_exptl_crystal_density_diffrn     1.389
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'Not Measured'
_exptl_crystal_F_000     1464
_exptl_absorpt_coefficient_mu     1.391
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Bruker, 2005)'
_exptl_absorpt_correction_T_min     0.665
_exptl_absorpt_correction_T_max     0.736
_exptl_special_details
;
;
_diffrn_ambient_temperature     296(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 Kappa APEXII CCD'
_diffrn_measurement_method     ω
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     27860
_diffrn_reflns_av_R_equivalents     0.0663
_diffrn_reflns_av_sigmaI/netI     0.1041
_diffrn_reflns_theta_min     1.95
_diffrn_reflns_theta_max     26.50
_diffrn_reflns_theta_full     26.50
_diffrn_measured_fraction_theta_max     1.000
_diffrn_measured_fraction_theta_full     1.000
_diffrn_reflns_limit_h_min     -18
_diffrn_reflns_limit_h_max     17
_diffrn_reflns_limit_k_min     -16
_diffrn_reflns_limit_k_max     14
_diffrn_reflns_limit_l_min     -20
_diffrn_reflns_limit_l_max     22
_diffrn_reflns_reduction_process
;
;
_refine_special_details
;
Refinement on F² for ALL reflections except those flagged by the user
for potential systematic errors. Weighted R-factors wR and all
goodnesses of fit S are based on F², conventional
R-factors R are based on F, with F set to zero for
negative F². The observed criterion of F² > σ(F²)
is used only for calculating -R-factor-obs 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     6971
_reflns_number_gt     2926
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.1708
_refine_ls_R_factor_gt     0.0560
_refine_ls_wR_factor_gt     0.1155
_refine_ls_wR_factor_ref     0.1498
_refine_ls_goodness_of_fit_ref     1.003
_refine_ls_restrained_S_all     1.022
_refine_ls_number_reflns     6971
_refine_ls_number_parameters     428
_refine_ls_number_restraints     12
_refine_ls_number_constraints     ?
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0590P)²+0.1004P] 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     0.442
_refine_diff_density_min     -0.362
_refine_ls_extinction_method     'none'
_refine_ls_abs_structure_details     ?
_refine_ls_abs_structure_Flack     .
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'
    Br Br -0.2901 2.4595
                        ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    N N 0.0061 0.0033 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    O O 0.0106 0.0060 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    S S 0.1246 0.1234 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'APEX2 (Bruker, 2009)'
_computing_cell_refinement     'SAINT (Bruker, 2009)'
_computing_data_reduction     'SAINT (Bruker, 2009)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics
                              'ORTEP-3 (Farrugia, 1997) and PLATON (Spek, 2009)'
_computing_publication_material
                                'WinGX (Farrugia, 1999) and PLATON (Spek, 2009)'
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_thermal_displace_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    Br Br1 0.09539(5) 0.08007(4) 0.42261(3) 0.0994(3) Uani d . 1.000 . .
    S S1 -0.10100(11) 0.59938(11) 0.71949(9) 0.0991(7) Uani d . 1.000 . .
    S S2A 0.4804(7) 0.5211(7) 0.8893(6) 0.096(3) Uani d DP 0.610(19) A 1
    O O1 0.2141(2) 0.7185(2) 0.8423(2) 0.0855(16) Uani d . 1.000 . .
    O O2 0.4304(2) 0.79805(19) 0.8429(2) 0.0910(13) Uani d . 1.000 A .
    O O3 0.3050(3) -0.09257(17) 0.72779(19) 0.0849(15) Uani d . 1.000 . .
    N N1 -0.0424(3) 0.4494(3) 0.6353(2) 0.0689(17) Uani d . 1.000 . .
    N N2 0.0378(3) 0.5929(2) 0.66586(19) 0.0559(14) Uani d . 1.000 . .
    N N3 0.2814(3) 0.6861(2) 0.74894(18) 0.0506(13) Uani d . 1.000 . .
    N N4 0.3622(2) 0.6463(2) 0.80216(19) 0.0509(11) Uani d . 1.000 A .
    C C1 0.1150(3) 0.3626(3) 0.5243(2) 0.0609(17) Uani d . 1.000 . .
    C C2 0.1293(3) 0.2796(3) 0.4821(2) 0.0668(19) Uani d . 1.000 . .
    C C3 0.0752(4) 0.1946(3) 0.4789(3) 0.0656(19) Uani d . 1.000 . .
    C C4 0.0080(4) 0.1910(3) 0.5150(3) 0.0671(19) Uani d . 1.000 . .
    C C5 -0.0056(3) 0.2744(3) 0.5564(2) 0.0610(17) Uani d . 1.000 . .
    C C6 0.0481(3) 0.3622(3) 0.5622(2) 0.0506(16) Uani d . 1.000 . .
    C C7 0.0329(3) 0.4491(3) 0.6061(2) 0.0537(17) Uani d . 1.000 . .
    C C8 0.0823(3) 0.5370(3) 0.6244(2) 0.0525(16) Uani d . 1.000 . .
    C C9 -0.0363(3) 0.5371(4) 0.6704(3) 0.0674(19) Uani d . 1.000 . .
    C C10 -0.0244(4) 0.7006(4) 0.7329(3) 0.079(2) Uani d . 1.000 . .
    C C11 0.0444(4) 0.6885(3) 0.7021(3) 0.0635(17) Uani d . 1.000 . .
    C C12 0.1249(3) 0.7561(3) 0.7072(3) 0.0647(16) Uani d . 1.000 . .
    C C13 0.2113(3) 0.7209(3) 0.7744(3) 0.058(2) Uani d . 1.000 A .
    C C14 0.4321(3) 0.7062(3) 0.8446(3) 0.0741(19) Uani d . 1.000 . .
    C C15A 0.5213(9) 0.6475(5) 0.8785(8) 0.059(4) Uani d DP 0.610(19) A 1
    C C16A 0.5789(17) 0.6842(17) 0.9598(11) 0.090(6) Uani d DP 0.610(19) A 1
    C C17 0.3723(3) 0.5360(2) 0.8059(2) 0.0484(15) Uani d D 1.000 . .
    C C18 0.2902(3) 0.4860(3) 0.8227(2) 0.0588(18) Uani d . 1.000 A .
    C C19 0.2988(3) 0.3717(2) 0.8228(2) 0.0610(18) Uani d . 1.000 . .
    C C20 0.3065(3) 0.3332(2) 0.7463(2) 0.0506(15) Uani d . 1.000 A .
    C C21 0.3890(3) 0.3819(3) 0.7294(2) 0.0629(18) Uani d . 1.000 . .
    C C22 0.3829(3) 0.4969(2) 0.7299(2) 0.0605(16) Uani d . 1.000 A .
    C C23 0.3094(3) 0.2193(2) 0.7425(2) 0.0478(15) Uani d . 1.000 . .
    C C24 0.2489(3) 0.1687(3) 0.6804(2) 0.0575(16) Uani d . 1.000 A .
    C C25 0.2484(3) 0.0647(3) 0.6751(3) 0.0649(18) Uani d . 1.000 . .
    C C26 0.3112(3) 0.0097(3) 0.7335(2) 0.0562(16) Uani d . 1.000 A .
    C C27 0.3751(3) 0.0577(3) 0.7953(3) 0.0600(16) Uani d . 1.000 . .
    C C28 0.3738(3) 0.1618(3) 0.7991(2) 0.0619(16) Uani d . 1.000 A .
    C C16B 0.594(2) 0.689(3) 0.940(2) 0.097(10) Uani d DP 0.390(19) A 2
    S S2B 0.4827(10) 0.5145(10) 0.8849(9) 0.091(5) Uani d DP 0.390(19) A 2
    C C15B 0.4954(10) 0.6441(7) 0.9219(13) 0.045(5) Uani d DP 0.390(19) A 2
    O O4 0.7754(2) 0.4226(3) 0.51981(19) 0.0853(14) Uani d D 1.000 . .
    C C29 0.6290(5) 0.5002(7) 0.4923(4) 0.198(5) Uani d D 1.000 . .
    C C30 0.7073(4) 0.4545(5) 0.5521(3) 0.110(3) Uani d D 1.000 . .
    O O5 0.2790(4) 0.7871(3) 1.0951(2) 0.125(2) Uani d D 1.000 . .
    C C31 0.2786(7) 0.6425(6) 1.0282(4) 0.206(5) Uani d D 1.000 . .
    C C32 0.3415(7) 0.7079(5) 1.0729(5) 0.172(5) Uani d D 1.000 . .
    H H2 0.17430 0.28140 0.45660 0.0800 Uiso c R 1.000 . .
    H H3A 0.35030 -0.11790 0.76170 0.1270 Uiso c R 1.000 A .
    H H4 -0.02830 0.13320 0.51180 0.0810 Uiso c R 1.000 . .
    H H3 0.27550 0.68890 0.69970 0.0610 Uiso c R 1.000 A .
    H H1 0.15160 0.42000 0.52710 0.0730 Uiso c R 1.000 . .
    H H10 -0.03100 0.75880 0.75950 0.0950 Uiso c R 1.000 . .
    H H12A 0.10920 0.82480 0.71680 0.0780 Uiso c R 1.000 . .
    H H12B 0.13850 0.75480 0.65790 0.0780 Uiso c R 1.000 . .
    H H15A 0.55890 0.64780 0.84290 0.0710 Uiso c RP 0.610(19) A 1
    H H16A 0.63560 0.64480 0.97920 0.1350 Uiso c RP 0.610(19) A 1
    H H5 -0.05160 0.27190 0.58100 0.0730 Uiso c R 1.000 . .
    H H8 0.13540 0.55530 0.61140 0.0630 Uiso c R 1.000 . .
    H H18A 0.23160 0.50610 0.78300 0.0710 Uiso c R 1.000 . .
    H H18B 0.28820 0.50830 0.87360 0.0710 Uiso c R 1.000 . .
    H H19A 0.35430 0.35110 0.86580 0.0730 Uiso c R 1.000 A .
    H H19B 0.24380 0.34190 0.83150 0.0730 Uiso c R 1.000 . .
    H H20 0.24920 0.35490 0.70450 0.0610 Uiso c R 1.000 . .
    H H21A 0.39040 0.35960 0.67830 0.0750 Uiso c R 1.000 A .
    H H21B 0.44740 0.36050 0.76880 0.0750 Uiso c R 1.000 . .
    H H22A 0.43960 0.52520 0.72320 0.0720 Uiso c R 1.000 . .
    H H22B 0.32920 0.51880 0.68580 0.0720 Uiso c R 1.000 . .
    H H24 0.20640 0.20540 0.64010 0.0690 Uiso c R 1.000 . .
    H H25 0.20580 0.03230 0.63210 0.0780 Uiso c R 1.000 A .
    H H27 0.41900 0.02080 0.83460 0.0720 Uiso c R 1.000 A .
    H H28 0.41800 0.19420 0.84120 0.0740 Uiso c R 1.000 . .
    H H16B 0.54250 0.67740 0.99480 0.1350 Uiso c RP 0.610(19) A 1
    H H16C 0.59520 0.75380 0.95690 0.1350 Uiso c RP 0.610(19) A 1
    H H15B 0.47140 0.65210 0.96630 0.0540 Uiso c RP 0.390(19) A 2
    H H16D 0.63680 0.65750 0.98590 0.1460 Uiso c RP 0.390(19) A 2
    H H16E 0.59210 0.76030 0.94900 0.1460 Uiso c RP 0.390(19) A 2
    H H16F 0.61640 0.67800 0.89580 0.1460 Uiso c RP 0.390(19) A 2
    H H4A 0.82630 0.41630 0.55500 0.1280 Uiso c R 1.000 . .
    H H29A 0.58240 0.52160 0.51520 0.2960 Uiso c R 1.000 . .
    H H29B 0.60140 0.45200 0.45130 0.2960 Uiso c R 1.000 . .
    H H29C 0.65100 0.55740 0.47050 0.2960 Uiso c R 1.000 . .
    H H30A 0.73500 0.50290 0.59380 0.1320 Uiso c R 1.000 . .
    H H30B 0.68500 0.39730 0.57490 0.1320 Uiso c R 1.000 . .
    H H5A 0.25830 0.82680 1.05840 0.1880 Uiso c R 1.000 . .
    H H31A 0.31130 0.58920 1.01170 0.3090 Uiso c R 1.000 . .
    H H31B 0.23770 0.67670 0.98270 0.3090 Uiso c R 1.000 . .
    H H31C 0.24170 0.61480 1.05810 0.3090 Uiso c R 1.000 . .
    H H32A 0.37880 0.73820 1.04360 0.2060 Uiso c R 1.000 . .
    H H32B 0.38360 0.67520 1.11960 0.2060 Uiso c R 1.000 . .
_geom_special_details
;
Bond distances, angles etc. have been calculated using the rounded
fractional coordinates. All su's are estimated from the variances of the
(full) variance-covariance matrix. The cell e.s.d.'s are taken into account in
the estimation of distances, angles and torsion angles
;
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
    Br1 C3 . . 1.902(5) no
    S1 C9 . . 1.717(5) no
    S1 C10 . . 1.730(6) no
    S2A C15A . . 1.817(13) no
    S2A C17 . . 1.821(11) no
    S2B C17 . . 1.814(16) no
    S2B C15B . . 1.830(18) no
    O1 C13 . . 1.206(6) no
    O2 C14 . . 1.219(5) no
    O3 C26 . . 1.361(5) no
    O3 H3A . . 0.8200 no
    O4 C30 . . 1.392(7) no
    O4 H4A . . 0.8200 no
    O5 C32 . . 1.542(10) no
    O5 H5A . . 0.8200 no
    N1 C9 . . 1.312(7) no
    N1 C7 . . 1.388(6) no
    N2 C11 . . 1.414(5) no
    N2 C8 . . 1.367(6) no
    N2 C9 . . 1.357(6) no
    N3 N4 . . 1.378(5) no
    N3 C13 . . 1.354(6) no
    N4 C14 . . 1.336(6) no
    N4 C17 . . 1.470(4) no
    N3 H3 . . 0.8600 no
    C1 C6 . . 1.381(6) no
    C1 C2 . . 1.392(6) no
    C2 C3 . . 1.378(6) no
    C3 C4 . . 1.362(9) no
    C4 C5 . . 1.384(6) no
    C5 C6 . . 1.399(6) no
    C6 C7 . . 1.455(6) no
    C7 C8 . . 1.362(6) no
    C10 C11 . . 1.327(9) no
    C11 C12 . . 1.480(7) no
    C12 C13 . . 1.525(7) no
    C14 C15B . . 1.63(2) no
    C14 C15A . . 1.492(13) no
    C15A C16A . . 1.51(2) no
    C15B C16B . . 1.52(4) no
    C17 C18 . . 1.510(6) no
    C17 C22 . . 1.515(5) no
    C18 C19 . . 1.522(5) no
    C19 C20 . . 1.504(5) no
    C20 C23 . . 1.514(4) no
    C20 C21 . . 1.508(6) no
    C21 C22 . . 1.528(5) no
    C23 C24 . . 1.361(5) no
    C23 C28 . . 1.380(5) no
    C24 C25 . . 1.383(6) no
    C25 C26 . . 1.368(6) no
    C26 C27 . . 1.363(6) no
    C27 C28 . . 1.383(6) no
    C1 H1 . . 0.9300 no
    C2 H2 . . 0.9300 no
    C4 H4 . . 0.9300 no
    C5 H5 . . 0.9300 no
    C8 H8 . . 0.9300 no
    C10 H10 . . 0.9300 no
    C12 H12B . . 0.9700 no
    C12 H12A . . 0.9700 no
    C15A H15A . . 0.9800 no
    C15B H15B . . 0.9800 no
    C16A H16C . . 0.9600 no
    C16A H16B . . 0.9600 no
    C16A H16A . . 0.9600 no
    C16B H16F . . 0.9700 no
    C16B H16E . . 0.9600 no
    C16B H16D . . 0.9600 no
    C18 H18A . . 0.9700 no
    C18 H18B . . 0.9700 no
    C19 H19B . . 0.9700 no
    C19 H19A . . 0.9700 no
    C20 H20 . . 0.9800 no
    C21 H21B . . 0.9700 no
    C21 H21A . . 0.9700 no
    C22 H22A . . 0.9700 no
    C22 H22B . . 0.9700 no
    C24 H24 . . 0.9300 no
    C25 H25 . . 0.9300 no
    C27 H27 . . 0.9300 no
    C28 H28 . . 0.9300 no
    C29 C30 . . 1.439(10) no
    C29 H29B . . 0.9600 no
    C29 H29A . . 0.9600 no
    C29 H29C . . 0.9600 no
    C30 H30A . . 0.9700 no
    C30 H30B . . 0.9700 no
    C31 C32 . . 1.338(12) no
    C31 H31A . . 0.9600 no
    C31 H31B . . 0.9600 no
    C31 H31C . . 0.9600 no
    C32 H32A . . 0.9700 no
    C32 H32B . . 0.9700 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 S1 C10 . . . 89.2(3) no
    C15A S2A C17 . . . 93.0(6) no
    C15B S2B C17 . . . 95.5(9) no
    C26 O3 H3A . . . 109.00 no
    C30 O4 H4A . . . 109.00 no
    C32 O5 H5A . . . 109.00 no
    C7 N1 C9 . . . 104.2(4) no
    C9 N2 C11 . . . 113.4(4) no
    C8 N2 C11 . . . 139.8(4) no
    C8 N2 C9 . . . 106.8(3) no
    N4 N3 C13 . . . 119.8(3) no
    N3 N4 C17 . . . 117.8(3) no
    C14 N4 C17 . . . 121.1(3) no
    N3 N4 C14 . . . 120.9(3) no
    C13 N3 H3 . . . 120.00 no
    N4 N3 H3 . . . 120.00 no
    C2 C1 C6 . . . 122.0(4) no
    C1 C2 C3 . . . 118.5(4) no
    C2 C3 C4 . . . 121.5(4) no
    Br1 C3 C4 . . . 119.6(3) no
    Br1 C3 C2 . . . 118.9(4) no
    C3 C4 C5 . . . 119.2(4) no
    C4 C5 C6 . . . 121.6(4) no
    C5 C6 C7 . . . 120.8(4) no
    C1 C6 C7 . . . 122.0(4) no
    C1 C6 C5 . . . 117.2(4) no
    N1 C7 C8 . . . 110.5(4) no
    C6 C7 C8 . . . 129.8(4) no
    N1 C7 C6 . . . 119.7(4) no
    N2 C8 C7 . . . 105.9(4) no
    N1 C9 N2 . . . 112.7(4) no
    S1 C9 N2 . . . 112.1(4) no
    S1 C9 N1 . . . 135.2(4) no
    S1 C10 C11 . . . 114.6(4) no
    N2 C11 C10 . . . 110.7(5) no
    N2 C11 C12 . . . 120.4(5) no
    C10 C11 C12 . . . 128.8(4) no
    C11 C12 C13 . . . 109.0(4) no
    O1 C13 C12 . . . 123.3(4) no
    N3 C13 C12 . . . 112.8(4) no
    O1 C13 N3 . . . 123.8(4) no
    O2 C14 C15B . . . 122.0(6) no
    N4 C14 C15B . . . 108.4(5) no
    O2 C14 C15A . . . 122.7(5) no
    N4 C14 C15A . . . 110.6(5) no
    O2 C14 N4 . . . 125.0(4) no
    C14 C15A C16A . . . 112.2(11) no
    S2A C15A C16A . . . 107.5(11) no
    S2A C15A C14 . . . 103.8(8) no
    S2B C15B C16B . . . 115.0(17) no
    S2B C15B C14 . . . 101.8(12) no
    C14 C15B C16B . . . 103.8(16) no
    N4 C17 C18 . . . 111.6(3) no
    S2A C17 N4 . . . 101.3(4) no
    S2A C17 C22 . . . 112.2(4) no
    S2B C17 N4 . . . 104.2(5) no
    S2A C17 C18 . . . 110.5(4) no
    S2B C17 C18 . . . 111.6(5) no
    S2B C17 C22 . . . 108.3(6) no
    N4 C17 C22 . . . 109.8(3) no
    C18 C17 C22 . . . 111.1(3) no
    C17 C18 C19 . . . 111.4(3) no
    C18 C19 C20 . . . 111.7(3) no
    C21 C20 C23 . . . 112.4(4) no
    C19 C20 C23 . . . 113.1(3) no
    C19 C20 C21 . . . 110.4(3) no
    C20 C21 C22 . . . 111.8(3) no
    C17 C22 C21 . . . 111.8(3) no
    C24 C23 C28 . . . 116.6(3) no
    C20 C23 C24 . . . 120.5(3) no
    C20 C23 C28 . . . 122.8(3) no
    C23 C24 C25 . . . 122.4(4) no
    C24 C25 C26 . . . 119.5(4) no
    C25 C26 C27 . . . 119.9(4) no
    O3 C26 C27 . . . 122.6(4) no
    O3 C26 C25 . . . 117.5(4) no
    C26 C27 C28 . . . 119.3(4) no
    C23 C28 C27 . . . 122.2(4) no
    C2 C1 H1 . . . 119.00 no
    C6 C1 H1 . . . 119.00 no
    C3 C2 H2 . . . 121.00 no
    C1 C2 H2 . . . 121.00 no
    C5 C4 H4 . . . 120.00 no
    C3 C4 H4 . . . 120.00 no
    C4 C5 H5 . . . 119.00 no
    C6 C5 H5 . . . 119.00 no
    C7 C8 H8 . . . 127.00 no
    N2 C8 H8 . . . 127.00 no
    C11 C10 H10 . . . 123.00 no
    S1 C10 H10 . . . 123.00 no
    C11 C12 H12A . . . 110.00 no
    C11 C12 H12B . . . 110.00 no
    C13 C12 H12B . . . 110.00 no
    H12A C12 H12B . . . 108.00 no
    C13 C12 H12A . . . 110.00 no
    C16A C15A H15A . . . 111.00 no
    S2A C15A H15A . . . 111.00 no
    C14 C15A H15A . . . 111.00 no
    C16B C15B H15B . . . 112.00 no
    C14 C15B H15B . . . 112.00 no
    S2B C15B H15B . . . 112.00 no
    C15A C16A H16C . . . 109.00 no
    H16A C16A H16B . . . 110.00 no
    H16A C16A H16C . . . 109.00 no
    H16B C16A H16C . . . 109.00 no
    C15A C16A H16B . . . 110.00 no
    C15A C16A H16A . . . 109.00 no
    C15B C16B H16E . . . 110.00 no
    H16D C16B H16E . . . 109.00 no
    H16D C16B H16F . . . 109.00 no
    C15B C16B H16F . . . 110.00 no
    H16E C16B H16F . . . 109.00 no
    C15B C16B H16D . . . 110.00 no
    C19 C18 H18A . . . 109.00 no
    C19 C18 H18B . . . 109.00 no
    H18A C18 H18B . . . 108.00 no
    C17 C18 H18B . . . 109.00 no
    C17 C18 H18A . . . 109.00 no
    C18 C19 H19B . . . 109.00 no
    C18 C19 H19A . . . 109.00 no
    C20 C19 H19B . . . 109.00 no
    C20 C19 H19A . . . 109.00 no
    H19A C19 H19B . . . 108.00 no
    C21 C20 H20 . . . 107.00 no
    C23 C20 H20 . . . 107.00 no
    C19 C20 H20 . . . 107.00 no
    C20 C21 H21B . . . 109.00 no
    C22 C21 H21A . . . 109.00 no
    C20 C21 H21A . . . 109.00 no
    H21A C21 H21B . . . 108.00 no
    C22 C21 H21B . . . 109.00 no
    C17 C22 H22B . . . 109.00 no
    H22A C22 H22B . . . 108.00 no
    C21 C22 H22A . . . 109.00 no
    C21 C22 H22B . . . 109.00 no
    C17 C22 H22A . . . 109.00 no
    C23 C24 H24 . . . 119.00 no
    C25 C24 H24 . . . 119.00 no
    C24 C25 H25 . . . 120.00 no
    C26 C25 H25 . . . 120.00 no
    C28 C27 H27 . . . 120.00 no
    C26 C27 H27 . . . 120.00 no
    C23 C28 H28 . . . 119.00 no
    C27 C28 H28 . . . 119.00 no
    O4 C30 C29 . . . 110.2(5) no
    C30 C29 H29A . . . 109.00 no
    C30 C29 H29B . . . 109.00 no
    H29A C29 H29B . . . 110.00 no
    H29A C29 H29C . . . 109.00 no
    C30 C29 H29C . . . 109.00 no
    H29B C29 H29C . . . 109.00 no
    O4 C30 H30B . . . 110.00 no
    C29 C30 H30A . . . 110.00 no
    O4 C30 H30A . . . 110.00 no
    H30A C30 H30B . . . 108.00 no
    C29 C30 H30B . . . 110.00 no
    O5 C32 C31 . . . 103.3(8) no
    C32 C31 H31A . . . 109.00 no
    C32 C31 H31B . . . 109.00 no
    C32 C31 H31C . . . 109.00 no
    H31A C31 H31B . . . 109.00 no
    H31A C31 H31C . . . 110.00 no
    H31B C31 H31C . . . 109.00 no
    O5 C32 H32A . . . 111.00 no
    O5 C32 H32B . . . 111.00 no
    C31 C32 H32A . . . 111.00 no
    C31 C32 H32B . . . 111.00 no
    H32A C32 H32B . . . 109.00 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 S1 C10 C11 . . . . 0.4(4) no
    C10 S1 C9 N2 . . . . -0.2(4) no
    C10 S1 C9 N1 . . . . -178.8(6) no
    C15A S2A C17 C22 . . . . 93.9(6) no
    C15A S2A C17 C18 . . . . -141.6(5) no
    C17 S2A C15A C14 . . . . 30.0(8) no
    C17 S2A C15A C16A . . . . 149.0(12) no
    C15A S2A C17 N4 . . . . -23.2(6) no
    C7 N1 C9 S1 . . . . 178.5(4) no
    C9 N1 C7 C6 . . . . -179.5(4) no
    C7 N1 C9 N2 . . . . -0.1(5) no
    C9 N1 C7 C8 . . . . -0.1(5) no
    C8 N2 C11 C12 . . . . -6.3(8) no
    C11 N2 C9 S1 . . . . -0.1(5) no
    C11 N2 C9 N1 . . . . 178.9(4) no
    C11 N2 C8 C7 . . . . -178.3(5) no
    C8 N2 C9 N1 . . . . 0.3(5) no
    C9 N2 C11 C10 . . . . 0.4(6) no
    C8 N2 C9 S1 . . . . -178.7(3) no
    C9 N2 C11 C12 . . . . 175.8(4) no
    C9 N2 C8 C7 . . . . -0.4(4) no
    C8 N2 C11 C10 . . . . 178.3(5) no
    N4 N3 C13 C12 . . . . -176.4(3) no
    C13 N3 N4 C14 . . . . -82.1(5) no
    C13 N3 N4 C17 . . . . 102.9(4) no
    N4 N3 C13 O1 . . . . -0.9(6) no
    C17 N4 C14 O2 . . . . 177.6(4) no
    N3 N4 C14 O2 . . . . 2.7(7) no
    C14 N4 C17 C22 . . . . -108.1(4) no
    N3 N4 C14 C15A . . . . -162.8(6) no
    C17 N4 C14 C15A . . . . 12.1(8) no
    N3 N4 C17 S2A . . . . -174.3(4) no
    C14 N4 C17 S2A . . . . 10.7(6) no
    N3 N4 C17 C18 . . . . -56.7(4) no
    C14 N4 C17 C18 . . . . 128.3(4) no
    N3 N4 C17 C22 . . . . 67.0(5) no
    C2 C1 C6 C5 . . . . -0.2(6) no
    C6 C1 C2 C3 . . . . -0.5(6) no
    C2 C1 C6 C7 . . . . -179.8(4) no
    C1 C2 C3 Br1 . . . . -179.1(3) no
    C1 C2 C3 C4 . . . . 0.9(7) no
    C2 C3 C4 C5 . . . . -0.6(8) no
    Br1 C3 C4 C5 . . . . 179.4(4) no
    C3 C4 C5 C6 . . . . -0.1(7) no
    C4 C5 C6 C1 . . . . 0.5(6) no
    C4 C5 C6 C7 . . . . -179.9(4) no
    C5 C6 C7 N1 . . . . -7.1(5) no
    C5 C6 C7 C8 . . . . 173.6(4) no
    C1 C6 C7 C8 . . . . -6.8(6) no
    C1 C6 C7 N1 . . . . 172.5(4) no
    C6 C7 C8 N2 . . . . 179.6(4) no
    N1 C7 C8 N2 . . . . 0.3(4) no
    S1 C10 C11 N2 . . . . -0.6(6) no
    S1 C10 C11 C12 . . . . -175.5(4) no
    C10 C11 C12 C13 . . . . 95.9(6) no
    N2 C11 C12 C13 . . . . -78.6(5) no
    C11 C12 C13 N3 . . . . 113.7(4) no
    C11 C12 C13 O1 . . . . -61.9(5) no
    O2 C14 C15A C16A . . . . 50.0(14) no
    N4 C14 C15A S2A . . . . -28.4(9) no
    N4 C14 C15A C16A . . . . -144.1(11) no
    O2 C14 C15A S2A . . . . 165.7(6) no
    S2A C17 C18 C19 . . . . -70.7(4) no
    N4 C17 C18 C19 . . . . 177.4(3) no
    C22 C17 C18 C19 . . . . 54.5(4) no
    S2A C17 C22 C21 . . . . 70.8(5) no
    N4 C17 C22 C21 . . . . -177.3(3) no
    C18 C17 C22 C21 . . . . -53.4(4) no
    C17 C18 C19 C20 . . . . -56.6(4) no
    C18 C19 C20 C21 . . . . 56.5(4) no
    C18 C19 C20 C23 . . . . -176.6(4) no
    C19 C20 C21 C22 . . . . -55.2(4) no
    C23 C20 C21 C22 . . . . 177.5(3) no
    C19 C20 C23 C24 . . . . 127.9(4) no
    C19 C20 C23 C28 . . . . -54.1(6) no
    C21 C20 C23 C24 . . . . -106.2(5) no
    C21 C20 C23 C28 . . . . 71.8(5) no
    C20 C21 C22 C17 . . . . 54.2(4) no
    C20 C23 C24 C25 . . . . -179.2(4) no
    C28 C23 C24 C25 . . . . 2.7(7) no
    C20 C23 C28 C27 . . . . 179.4(4) no
    C24 C23 C28 C27 . . . . -2.5(7) no
    C23 C24 C25 C26 . . . . -0.7(7) no
    C24 C25 C26 O3 . . . . 176.8(4) no
    C24 C25 C26 C27 . . . . -1.6(7) no
    O3 C26 C27 C28 . . . . -176.6(4) no
    C25 C26 C27 C28 . . . . 1.7(7) no
    C26 C27 C28 C23 . . . . 0.4(7) 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
    _geom_hbond_publ_flag
    N3 H3 O5 4_564 0.86 1.92 2.771(5) 170 yes
    O3 H3A O2 1_545 0.82 1.91 2.713(5) 164 yes
    O4 H4A N1 1_655 0.82 2.07 2.857(5) 161 yes
    O5 H5A O4 2_656 0.82 1.84 2.655(5) 174 yes
    C5 H5 N1 . 0.93 2.53 2.864(6) 101 no
    C31 H31B O1 . 0.96 2.49 3.312(8) 144 yes
    C15A H15A Cg7 2_656 0.98 2.81 3.772(14) 167 yes
    C24 H24 Cg5 1_555 0.93 2.69 3.600(4) 168 yes
