##############################################################################
###                                                                        ###
###        Electronic paper (Acta Crystallographica Section E)             ###
###                                                                        ###
##############################################################################
#                                                                            #
# 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     'form.cif (version 2.0)'
_journal_data_validation_number     ?
_journal_date_recd_electronic     2008-07-13
_journal_date_accepted     2008-07-18
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2008
_journal_volume     64
_journal_issue      8
_journal_page_first     o1570
_journal_page_last     o1571
_journal_paper_category     QO
_journal_coeditor_code     CI2634
_publ_contact_author_name     'Prof. Fun Hoong Kun'
_publ_contact_author_address
;
      X-ray Crystallography Unit
      School of Physics
      Universiti Sains Malaysia
      11800 USM, Penang
      MALAYSIA
;
_publ_contact_author_email     hkfun@usm.my
_publ_contact_author_fax     '604 6579150'
_publ_contact_author_phone     '604 6533652'
_publ_section_title
;\
4-(4-Bromobenzylideneamino)-3-{1-[4-(2-methylpropyl)phenyl]ethyl}-1-\
(morpholinomethyl)-1H-1,2,4-triazole-5(4H)-thione
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Hoong-Kun Fun' .
;     X-ray Crystallography Unit
      School of Physics
      Universiti Sains Malaysia
      11800 USM, Penang
      Malaysia
;
    'Samuel Robinson Jebas'
;
      Permanent address: Department of Physics,
      Karunya University,
      Karunya Nagar,
      Coimbatore 641 114,
      India.
;
;
      X-ray Crystallography Unit
      School of Physics
      Universiti Sains Malaysia
      11800 USM, Penang
      Malaysia
;
    'P. S. Patil' .
;
     Department of Studies in Physics,
     Mangalore University,
     Mangalagangotri,
     Mangalore 574 199,
     India
;
    'B. Kalluraya' .
;
      Department of Studies in Chemistry,
      Mangalore University,
      Mangalagangotri,
      Mangalore 574 199,
      India
;
    'A. Muralidharan' .
;
      Department of Chemistry,
      Nehru Arts and Science College,
      Kanhangad,
      Kerala 671 328,
      India
;
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
;
_chemical_name_common
;
4-(4-Bromobenzylideneamino)-3-{1-[4-(2-methylpropyl)phenyl]ethyl}-1-
(morpholinomethyl)-1H-1,2,4-triazole-5(4H)-thione
;
_chemical_formula_moiety     'C26 H32 Br N5 O S'
_chemical_formula_sum     'C26 H32 Br N5 O S'
_chemical_formula_iupac     'C26 H32 Br N5 O S'
_chemical_formula_weight     542.54
_chemical_melting_point     ?
_symmetry_cell_setting     triclinic
_symmetry_space_group_name_H-M     'P -1'
_symmetry_space_group_name_Hall     '-P 1'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, -y, -z'
_cell_length_a     10.13810(10)
_cell_length_b     17.0356(2)
_cell_length_c     17.2077(2)
_cell_angle_alpha     64.1680(10)
_cell_angle_beta     79.7730(10)
_cell_angle_gamma     78.8160(10)
_cell_volume     2609.55(6)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     9909
_cell_measurement_theta_min     2.24
_cell_measurement_theta_max     29.60
_cell_measurement_temperature     100.00(10)
_exptl_crystal_description     Block
_exptl_crystal_colour     colourless
_exptl_crystal_size_max     0.447
_exptl_crystal_size_mid     0.344
_exptl_crystal_size_min     0.263
_exptl_crystal_density_diffrn     1.381
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     1128
_exptl_absorpt_coefficient_mu     1.683
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Bruker, 2005)'
_exptl_absorpt_correction_T_min     0.5225
_exptl_absorpt_correction_T_max     0.6391
_exptl_special_details
;
The data was collected with the Oxford Cyrosystem Cobra low-temperature
attachment.
;
_diffrn_ambient_temperature     100.00(10)
_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 APEXII CCD area-detector'
_diffrn_measurement_method     'φ and ω'
_diffrn_detector_area_resol_mean     .
_diffrn_reflns_number     89536
_diffrn_reflns_av_R_equivalents     0.0441
_diffrn_reflns_av_sigmaI/netI     0.0467
_diffrn_reflns_theta_min     1.32
_diffrn_reflns_theta_max     32.50
_diffrn_reflns_theta_full     32.50
_diffrn_measured_fraction_theta_max     0.994
_diffrn_measured_fraction_theta_full     0.994
_diffrn_reflns_limit_h_min     -15
_diffrn_reflns_limit_h_max     14
_diffrn_reflns_limit_k_min     -25
_diffrn_reflns_limit_k_max     25
_diffrn_reflns_limit_l_min     -26
_diffrn_reflns_limit_l_max     25
_diffrn_standards_number     0
_diffrn_standards_interval_count     .
_diffrn_standards_interval_time     .
_diffrn_standards_decay_%     ?
_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     18804
_reflns_number_gt     13217
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0720
_refine_ls_R_factor_gt     0.0393
_refine_ls_wR_factor_gt     0.0822
_refine_ls_wR_factor_ref     0.0971
_refine_ls_goodness_of_fit_ref     1.019
_refine_ls_restrained_S_all     1.019
_refine_ls_number_reflns     18804
_refine_ls_number_parameters     619
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
          'calc w=1/[σ²(Fo²)+(0.038P)²+1.3091P] 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_max_lt     0.002
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     1.327
_refine_diff_density_min     -0.842
_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'
    'Br' 'Br' -0.2901 2.4595
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'APEX2 (Bruker, 2005)'
_computing_cell_refinement     'APEX2 (Bruker, 2005)'
_computing_data_reduction     'SAINT (Bruker, 2005)'
_computing_structure_solution     'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXTL (Sheldrick, 2008)'
_computing_molecular_graphics     'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2003)
;
loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    Br Br1A 1.463972(19) -0.136890(12) -0.024526(12) 0.02730(5) Uani d . 1 . .
    S S1A 0.72929(5) 0.25031(3) -0.21857(3) 0.02396(9) Uani d . 1 . .
    O O1A 0.19942(14) 0.30933(10) -0.05409(9) 0.0338(3) Uani d . 1 . .
    N N1A 0.94677(15) 0.20300(9) -0.06764(9) 0.0216(3) Uani d . 1 . .
    N N2A 0.83105(14) 0.26411(9) -0.08571(9) 0.0195(3) Uani d . 1 . .
    N N3A 0.65694(15) 0.35672(9) -0.13441(9) 0.0201(3) Uani d . 1 . .
    N N4A 0.69613(15) 0.37728(9) -0.07311(9) 0.0217(3) Uani d . 1 . .
    N N5A 0.41603(15) 0.40103(9) -0.15946(9) 0.0220(3) Uani d . 1 . .
    C C1A 1.18024(19) 0.07350(12) -0.02429(11) 0.0256(4) Uani d . 1 . .
    H H1AA 1.1651 0.1122 0.0023 0.031 Uiso calc R 1 . .
    C C2A 1.29078(19) 0.00937(13) -0.00761(11) 0.0266(4) Uani d . 1 . .
    H H2AA 1.3498 0.0041 0.0306 0.032 Uiso calc R 1 . .
    C C3A 1.31323(18) -0.04743(11) -0.04847(11) 0.0216(3) Uani d . 1 . .
    C C4A 1.22709(19) -0.04131(11) -0.10530(11) 0.0231(3) Uani d . 1 . .
    H H4AA 1.2435 -0.0796 -0.1324 0.028 Uiso calc R 1 . .
    C C5A 1.11568(18) 0.02303(11) -0.12113(11) 0.0235(3) Uani d . 1 . .
    H H5AA 1.0567 0.0277 -0.1591 0.028 Uiso calc R 1 . .
    C C6A 1.09067(18) 0.08075(11) -0.08100(11) 0.0210(3) Uani d . 1 . .
    C C7A 0.96930(18) 0.14595(11) -0.09930(11) 0.0231(3) Uani d . 1 . .
    H H7AA 0.9088 0.1457 -0.1340 0.028 Uiso calc R 1 . .
    C C8A 0.73866(17) 0.28902(11) -0.14594(10) 0.0196(3) Uani d . 1 . .
    C C9A 0.55336(18) 0.41834(11) -0.18951(11) 0.0231(3) Uani d . 1 . .
    H H9AA 0.5592 0.4770 -0.1958 0.028 Uiso calc R 1 . .
    H H9AB 0.5749 0.4184 -0.2468 0.028 Uiso calc R 1 . .
    C C10A 0.38410(18) 0.32459(11) -0.16766(11) 0.0229(3) Uani d . 1 . .
    H H10A 0.4380 0.2717 -0.1314 0.028 Uiso calc R 1 . .
    H H10B 0.4062 0.3317 -0.2274 0.028 Uiso calc R 1 . .
    C C11A 0.23609(19) 0.31572(13) -0.14053(12) 0.0281(4) Uani d . 1 . .
    H H11A 0.1826 0.3664 -0.1801 0.034 Uiso calc R 1 . .
    H H11B 0.2168 0.2636 -0.1436 0.034 Uiso calc R 1 . .
    C C12A 0.2238(2) 0.38716(15) -0.05031(14) 0.0332(4) Uani d . 1 . .
    H H12A 0.1942 0.3845 0.0075 0.040 Uiso calc R 1 . .
    H H12B 0.1723 0.4380 -0.0911 0.040 Uiso calc R 1 . .
    C C13A 0.37267(19) 0.39652(13) -0.07209(12) 0.0268(4) Uani d . 1 . .
    H H13A 0.3886 0.4495 -0.0693 0.032 Uiso calc R 1 . .
    H H13B 0.4242 0.3466 -0.0304 0.032 Uiso calc R 1 . .
    C C14A 0.80121(18) 0.32077(11) -0.04479(11) 0.0207(3) Uani d . 1 . .
    C C15A 0.88283(18) 0.31567(11) 0.02201(11) 0.0221(3) Uani d . 1 . .
    H H15A 0.9783 0.3022 0.0034 0.027 Uiso calc R 1 . .
    C C16A 0.84828(17) 0.24255(11) 0.11050(11) 0.0210(3) Uani d . 1 . .
    C C17A 0.94838(18) 0.17541(13) 0.15147(12) 0.0248(4) Uani d . 1 . .
    H H17A 1.0356 0.1739 0.1235 0.030 Uiso calc R 1 . .
    C C18A 0.91887(19) 0.11064(13) 0.23385(12) 0.0263(4) Uani d . 1 . .
    H H18A 0.9871 0.0663 0.2602 0.032 Uiso calc R 1 . .
    C C19A 0.79030(19) 0.11052(12) 0.27771(11) 0.0240(3) Uani d . 1 . .
    C C20A 0.68960(18) 0.17745(12) 0.23622(11) 0.0235(3) Uani d . 1 . .
    H H20A 0.6024 0.1788 0.2642 0.028 Uiso calc R 1 . .
    C C21A 0.71812(18) 0.24208(12) 0.15355(12) 0.0231(3) Uani d . 1 . .
    H H21A 0.6494 0.2856 0.1266 0.028 Uiso calc R 1 . .
    C C22A 0.7604(2) 0.04019(13) 0.36753(12) 0.0316(4) Uani d . 1 . .
    H H22A 0.7927 -0.0169 0.3667 0.038 Uiso calc R 1 . .
    H H22B 0.6632 0.0437 0.3823 0.038 Uiso calc R 1 . .
    C C23A 0.8239(2) 0.04639(17) 0.43828(13) 0.0390(5) Uani d . 1 . .
    H H23A 0.9221 0.0418 0.4230 0.047 Uiso calc R 1 . .
    C C24A 0.7948(3) -0.0314(2) 0.52512(14) 0.0553(7) Uani d . 1 . .
    H H24A 0.8314 -0.0258 0.5699 0.083 Uiso calc R 1 . .
    H H24B 0.8358 -0.0854 0.5209 0.083 Uiso calc R 1 . .
    H H24C 0.6989 -0.0319 0.5389 0.083 Uiso calc R 1 . .
    C C25A 0.7781(3) 0.13307(19) 0.44434(17) 0.0565(7) Uani d . 1 . .
    H H25A 0.8002 0.1801 0.3893 0.085 Uiso calc R 1 . .
    H H25B 0.8226 0.1353 0.4880 0.085 Uiso calc R 1 . .
    H H25C 0.6820 0.1392 0.4596 0.085 Uiso calc R 1 . .
    C C26A 0.8647(2) 0.40454(12) 0.02743(13) 0.0291(4) Uani d . 1 . .
    H H26A 0.8920 0.4488 -0.0283 0.044 Uiso calc R 1 . .
    H H26B 0.9192 0.4006 0.0696 0.044 Uiso calc R 1 . .
    H H26C 0.7714 0.4200 0.0444 0.044 Uiso calc R 1 . .
    Br Br1B 0.48478(3) 0.645886(13) 0.647264(13) 0.03762(6) Uani d . 1 . .
    S S1B 0.08036(5) 0.55979(3) 0.28269(3) 0.02256(9) Uani d . 1 . .
    O O1B 0.35396(15) 0.25009(11) 0.22342(11) 0.0440(4) Uani d . 1 . .
    N N1B 0.13059(14) 0.44610(9) 0.49490(9) 0.0176(3) Uani d . 1 . .
    N N2B 0.07466(14) 0.41862(9) 0.44400(8) 0.0166(3) Uani d . 1 . .
    N N3B 0.00212(14) 0.39715(9) 0.34664(8) 0.0180(3) Uani d . 1 . .
    N N4B -0.01975(14) 0.32382(9) 0.42336(9) 0.0190(3) Uani d . 1 . .
    N N5B 0.09910(15) 0.35433(10) 0.22751(9) 0.0219(3) Uani d . 1 . .
    C C1B 0.36569(18) 0.59648(11) 0.45716(11) 0.0233(3) Uani d . 1 . .
    H H1BA 0.3785 0.6186 0.3969 0.028 Uiso calc R 1 . .
    C C2B 0.42654(19) 0.63059(11) 0.49939(11) 0.0256(4) Uani d . 1 . .
    H H2BA 0.4802 0.6753 0.4681 0.031 Uiso calc R 1 . .
    C C3B 0.40603(18) 0.59695(11) 0.58892(11) 0.0227(3) Uani d . 1 . .
    C C4B 0.32932(17) 0.52864(11) 0.63734(11) 0.0212(3) Uani d . 1 . .
    H H4BA 0.3185 0.5060 0.6976 0.025 Uiso calc R 1 . .
    C C5B 0.26936(17) 0.49485(11) 0.59445(10) 0.0192(3) Uani d . 1 . .
    H H5BA 0.2181 0.4489 0.6261 0.023 Uiso calc R 1 . .
    C C6B 0.28537(17) 0.52939(11) 0.50386(10) 0.0183(3) Uani d . 1 . .
    C C7B 0.22076(17) 0.49746(11) 0.45565(11) 0.0200(3) Uani d . 1 . .
    H H7BA 0.2453 0.5145 0.3964 0.024 Uiso calc R 1 . .
    C C8B 0.05586(16) 0.45842(11) 0.35662(10) 0.0178(3) Uani d . 1 . .
    C C9B -0.01500(17) 0.39801(11) 0.26330(10) 0.0206(3) Uani d . 1 . .
    H H9BA -0.0941 0.3701 0.2710 0.025 Uiso calc R 1 . .
    H H9BB -0.0323 0.4587 0.2217 0.025 Uiso calc R 1 . .
    C C10B 0.1158(2) 0.25835(12) 0.27558(13) 0.0304(4) Uani d . 1 . .
    H H10C 0.0330 0.2359 0.2791 0.036 Uiso calc R 1 . .
    H H10D 0.1354 0.2424 0.3342 0.036 Uiso calc R 1 . .
    C C11B 0.2306(2) 0.21881(15) 0.22926(16) 0.0406(5) Uani d . 1 . .
    H H11C 0.2414 0.1552 0.2603 0.049 Uiso calc R 1 . .
    H H11D 0.2092 0.2337 0.1713 0.049 Uiso calc R 1 . .
    C C12B 0.3396(2) 0.34296(16) 0.17616(14) 0.0368(5) Uani d . 1 . .
    H H12C 0.3220 0.3580 0.1174 0.044 Uiso calc R 1 . .
    H H12D 0.4235 0.3641 0.1729 0.044 Uiso calc R 1 . .
    C C13B 0.22578(18) 0.38805(13) 0.21804(12) 0.0258(4) Uani d . 1 . .
    H H13C 0.2472 0.3780 0.2747 0.031 Uiso calc R 1 . .
    H H13D 0.2157 0.4510 0.1826 0.031 Uiso calc R 1 . .
    C C14B 0.02267(16) 0.33944(10) 0.48161(10) 0.0172(3) Uani d . 1 . .
    C C15B 0.01969(17) 0.28116(10) 0.57663(10) 0.0182(3) Uani d . 1 . .
    H H15B -0.0241 0.3166 0.6085 0.022 Uiso calc R 1 . .
    C C16B 0.16129(17) 0.24513(10) 0.60310(10) 0.0175(3) Uani d . 1 . .
    C C17B 0.26067(18) 0.21508(11) 0.55173(11) 0.0213(3) Uani d . 1 . .
    H H17B 0.2406 0.2185 0.4996 0.026 Uiso calc R 1 . .
    C C18B 0.38945(18) 0.18011(11) 0.57731(11) 0.0224(3) Uani d . 1 . .
    H H18B 0.4543 0.1604 0.5419 0.027 Uiso calc R 1 . .
    C C19B 0.42331(17) 0.17395(10) 0.65474(10) 0.0198(3) Uani d . 1 . .
    C C20B 0.32294(19) 0.20293(11) 0.70662(11) 0.0234(3) Uani d . 1 . .
    H H20B 0.3426 0.1986 0.7592 0.028 Uiso calc R 1 . .
    C C21B 0.19414(19) 0.23818(11) 0.68119(11) 0.0231(3) Uani d . 1 . .
    H H21B 0.1290 0.2574 0.7168 0.028 Uiso calc R 1 . .
    C C22B 0.56389(17) 0.13790(11) 0.68160(11) 0.0220(3) Uani d . 1 . .
    H H22C 0.5943 0.1779 0.6990 0.026 Uiso calc R 1 . .
    H H22D 0.6242 0.1359 0.6318 0.026 Uiso calc R 1 . .
    C C23B 0.57477(17) 0.04546(11) 0.75647(11) 0.0195(3) Uani d . 1 . .
    H H23B 0.5192 0.0490 0.8079 0.023 Uiso calc R 1 . .
    C C24B 0.52154(19) -0.01900(11) 0.73412(12) 0.0254(4) Uani d . 1 . .
    H H24D 0.5318 -0.0765 0.7808 0.038 Uiso calc R 1 . .
    H H24E 0.5716 -0.0208 0.6819 0.038 Uiso calc R 1 . .
    H H24F 0.4276 -0.0003 0.7255 0.038 Uiso calc R 1 . .
    C C25B 0.72130(19) 0.01507(12) 0.77739(12) 0.0267(4) Uani d . 1 . .
    H H25D 0.7277 -0.0423 0.8246 0.040 Uiso calc R 1 . .
    H H25E 0.7505 0.0558 0.7934 0.040 Uiso calc R 1 . .
    H H25F 0.7778 0.0126 0.7272 0.040 Uiso calc R 1 . .
    C C26B -0.06443(18) 0.20662(11) 0.60044(11) 0.0236(3) Uani d . 1 . .
    H H26D -0.1538 0.2312 0.5835 0.035 Uiso calc R 1 . .
    H H26E -0.0698 0.1717 0.6620 0.035 Uiso calc R 1 . .
    H H26F -0.0224 0.1703 0.5708 0.035 Uiso calc R 1 . .
_geom_special_details
;
All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell e.s.d.'s are taken
into account individually in the estimation of e.s.d.'s in distances, angles
and torsion angles; correlations between e.s.d.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s.
planes.
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    Br1A C3A . 1.8975(18) ?
    S1A C8A . 1.6707(17) ?
    O1A C12A . 1.425(3) ?
    O1A C11A . 1.429(2) ?
    N1A C7A . 1.275(2) ?
    N1A N2A . 1.389(2) ?
    N2A C14A . 1.387(2) ?
    N2A C8A . 1.392(2) ?
    N3A C8A . 1.351(2) ?
    N3A N4A . 1.3850(19) ?
    N3A C9A . 1.470(2) ?
    N4A C14A . 1.295(2) ?
    N5A C9A . 1.436(2) ?
    N5A C13A . 1.462(2) ?
    N5A C10A . 1.470(2) ?
    C1A C2A . 1.378(3) ?
    C1A C6A . 1.399(2) ?
    C1A H1AA . 0.93 ?
    C2A C3A . 1.390(3) ?
    C2A H2AA . 0.93 ?
    C3A C4A . 1.382(2) ?
    C4A C5A . 1.386(3) ?
    C4A H4AA . 0.93 ?
    C5A C6A . 1.393(2) ?
    C5A H5AA . 0.93 ?
    C6A C7A . 1.466(2) ?
    C7A H7AA . 0.93 ?
    C9A H9AA . 0.97 ?
    C9A H9AB . 0.97 ?
    C10A C11A . 1.507(3) ?
    C10A H10A . 0.97 ?
    C10A H10B . 0.97 ?
    C11A H11A . 0.97 ?
    C11A H11B . 0.97 ?
    C12A C13A . 1.512(3) ?
    C12A H12A . 0.97 ?
    C12A H12B . 0.97 ?
    C13A H13A . 0.97 ?
    C13A H13B . 0.97 ?
    C14A C15A . 1.495(2) ?
    C15A C16A . 1.523(2) ?
    C15A C26A . 1.531(2) ?
    C15A H15A . 0.98 ?
    C16A C17A . 1.391(2) ?
    C16A C21A . 1.394(2) ?
    C17A C18A . 1.390(3) ?
    C17A H17A . 0.93 ?
    C18A C19A . 1.385(3) ?
    C18A H18A . 0.93 ?
    C19A C20A . 1.396(3) ?
    C19A C22A . 1.509(3) ?
    C20A C21A . 1.390(3) ?
    C20A H20A . 0.93 ?
    C21A H21A . 0.93 ?
    C22A C23A . 1.525(3) ?
    C22A H22A . 0.97 ?
    C22A H22B . 0.97 ?
    C23A C25A . 1.503(4) ?
    C23A C24A . 1.532(3) ?
    C23A H23A . 0.98 ?
    C24A H24A . 0.96 ?
    C24A H24B . 0.96 ?
    C24A H24C . 0.96 ?
    C25A H25A . 0.96 ?
    C25A H25B . 0.96 ?
    C25A H25C . 0.96 ?
    C26A H26A . 0.96 ?
    C26A H26B . 0.96 ?
    C26A H26C . 0.96 ?
    Br1B C3B . 1.9007(17) ?
    S1B C8B . 1.6740(16) ?
    O1B C12B . 1.420(3) ?
    O1B C11B . 1.423(3) ?
    N1B C7B . 1.278(2) ?
    N1B N2B . 1.3946(18) ?
    N2B C14B . 1.382(2) ?
    N2B C8B . 1.386(2) ?
    N3B C8B . 1.351(2) ?
    N3B N4B . 1.3853(18) ?
    N3B C9B . 1.468(2) ?
    N4B C14B . 1.300(2) ?
    N5B C9B . 1.444(2) ?
    N5B C13B . 1.462(2) ?
    N5B C10B . 1.466(2) ?
    C1B C2B . 1.383(2) ?
    C1B C6B . 1.394(2) ?
    C1B H1BA . 0.93 ?
    C2B C3B . 1.381(2) ?
    C2B H2BA . 0.93 ?
    C3B C4B . 1.389(2) ?
    C4B C5B . 1.382(2) ?
    C4B H4BA . 0.93 ?
    C5B C6B . 1.397(2) ?
    C5B H5BA . 0.93 ?
    C6B C7B . 1.462(2) ?
    C7B H7BA . 0.93 ?
    C9B H9BA . 0.97 ?
    C9B H9BB . 0.97 ?
    C10B C11B . 1.509(3) ?
    C10B H10C . 0.97 ?
    C10B H10D . 0.97 ?
    C11B H11C . 0.97 ?
    C11B H11D . 0.97 ?
    C12B C13B . 1.512(3) ?
    C12B H12C . 0.97 ?
    C12B H12D . 0.97 ?
    C13B H13C . 0.97 ?
    C13B H13D . 0.97 ?
    C14B C15B . 1.496(2) ?
    C15B C16B . 1.514(2) ?
    C15B C26B . 1.533(2) ?
    C15B H15B . 0.98 ?
    C16B C21B . 1.391(2) ?
    C16B C17B . 1.392(2) ?
    C17B C18B . 1.388(2) ?
    C17B H17B . 0.93 ?
    C18B C19B . 1.390(2) ?
    C18B H18B . 0.93 ?
    C19B C20B . 1.394(2) ?
    C19B C22B . 1.506(2) ?
    C20B C21B . 1.388(3) ?
    C20B H20B . 0.93 ?
    C21B H21B . 0.93 ?
    C22B C23B . 1.538(2) ?
    C22B H22C . 0.97 ?
    C22B H22D . 0.97 ?
    C23B C24B . 1.522(2) ?
    C23B C25B . 1.528(2) ?
    C23B H23B . 0.98 ?
    C24B H24D . 0.96 ?
    C24B H24E . 0.96 ?
    C24B H24F . 0.96 ?
    C25B H25D . 0.96 ?
    C25B H25E . 0.96 ?
    C25B H25F . 0.96 ?
    C26B H26D . 0.96 ?
    C26B H26E . 0.96 ?
    C26B H26F . 0.96 ?
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
    C12A O1A C11A . . 109.42(15) ?
    C7A N1A N2A . . 118.96(15) ?
    C14A N2A N1A . . 118.48(14) ?
    C14A N2A C8A . . 108.24(14) ?
    N1A N2A C8A . . 132.91(14) ?
    C8A N3A N4A . . 113.15(14) ?
    C8A N3A C9A . . 127.36(14) ?
    N4A N3A C9A . . 118.31(14) ?
    C14A N4A N3A . . 105.00(13) ?
    C9A N5A C13A . . 113.45(14) ?
    C9A N5A C10A . . 114.09(14) ?
    C13A N5A C10A . . 111.22(14) ?
    C2A C1A C6A . . 120.34(16) ?
    C2A C1A H1AA . . 119.8 ?
    C6A C1A H1AA . . 119.8 ?
    C1A C2A C3A . . 119.29(17) ?
    C1A C2A H2AA . . 120.4 ?
    C3A C2A H2AA . . 120.4 ?
    C4A C3A C2A . . 121.59(17) ?
    C4A C3A Br1A . . 118.94(13) ?
    C2A C3A Br1A . . 119.46(13) ?
    C3A C4A C5A . . 118.64(16) ?
    C3A C4A H4AA . . 120.7 ?
    C5A C4A H4AA . . 120.7 ?
    C4A C5A C6A . . 120.98(16) ?
    C4A C5A H5AA . . 119.5 ?
    C6A C5A H5AA . . 119.5 ?
    C5A C6A C1A . . 119.16(16) ?
    C5A C6A C7A . . 118.04(15) ?
    C1A C6A C7A . . 122.80(16) ?
    N1A C7A C6A . . 119.92(16) ?
    N1A C7A H7AA . . 120.0 ?
    C6A C7A H7AA . . 120.0 ?
    N3A C8A N2A . . 102.82(14) ?
    N3A C8A S1A . . 126.71(13) ?
    N2A C8A S1A . . 130.43(13) ?
    N5A C9A N3A . . 116.28(14) ?
    N5A C9A H9AA . . 108.2 ?
    N3A C9A H9AA . . 108.2 ?
    N5A C9A H9AB . . 108.2 ?
    N3A C9A H9AB . . 108.2 ?
    H9AA C9A H9AB . . 107.4 ?
    N5A C10A C11A . . 110.09(15) ?
    N5A C10A H10A . . 109.6 ?
    C11A C10A H10A . . 109.6 ?
    N5A C10A H10B . . 109.6 ?
    C11A C10A H10B . . 109.6 ?
    H10A C10A H10B . . 108.2 ?
    O1A C11A C10A . . 110.79(15) ?
    O1A C11A H11A . . 109.5 ?
    C10A C11A H11A . . 109.5 ?
    O1A C11A H11B . . 109.5 ?
    C10A C11A H11B . . 109.5 ?
    H11A C11A H11B . . 108.1 ?
    O1A C12A C13A . . 110.22(16) ?
    O1A C12A H12A . . 109.6 ?
    C13A C12A H12A . . 109.6 ?
    O1A C12A H12B . . 109.6 ?
    C13A C12A H12B . . 109.6 ?
    H12A C12A H12B . . 108.1 ?
    N5A C13A C12A . . 109.19(15) ?
    N5A C13A H13A . . 109.8 ?
    C12A C13A H13A . . 109.8 ?
    N5A C13A H13B . . 109.8 ?
    C12A C13A H13B . . 109.8 ?
    H13A C13A H13B . . 108.3 ?
    N4A C14A N2A . . 110.74(15) ?
    N4A C14A C15A . . 126.11(15) ?
    N2A C14A C15A . . 123.15(15) ?
    C14A C15A C16A . . 111.78(14) ?
    C14A C15A C26A . . 110.46(15) ?
    C16A C15A C26A . . 111.11(14) ?
    C14A C15A H15A . . 107.8 ?
    C16A C15A H15A . . 107.8 ?
    C26A C15A H15A . . 107.8 ?
    C17A C16A C21A . . 118.32(16) ?
    C17A C16A C15A . . 120.15(16) ?
    C21A C16A C15A . . 121.51(16) ?
    C18A C17A C16A . . 120.44(17) ?
    C18A C17A H17A . . 119.8 ?
    C16A C17A H17A . . 119.8 ?
    C19A C18A C17A . . 121.61(17) ?
    C19A C18A H18A . . 119.2 ?
    C17A C18A H18A . . 119.2 ?
    C18A C19A C20A . . 117.92(17) ?
    C18A C19A C22A . . 120.89(17) ?
    C20A C19A C22A . . 121.20(17) ?
    C21A C20A C19A . . 120.80(16) ?
    C21A C20A H20A . . 119.6 ?
    C19A C20A H20A . . 119.6 ?
    C20A C21A C16A . . 120.90(16) ?
    C20A C21A H21A . . 119.5 ?
    C16A C21A H21A . . 119.5 ?
    C19A C22A C23A . . 114.42(17) ?
    C19A C22A H22A . . 108.7 ?
    C23A C22A H22A . . 108.7 ?
    C19A C22A H22B . . 108.7 ?
    C23A C22A H22B . . 108.7 ?
    H22A C22A H22B . . 107.6 ?
    C25A C23A C22A . . 112.0(2) ?
    C25A C23A C24A . . 111.9(2) ?
    C22A C23A C24A . . 109.77(19) ?
    C25A C23A H23A . . 107.7 ?
    C22A C23A H23A . . 107.7 ?
    C24A C23A H23A . . 107.7 ?
    C23A C24A H24A . . 109.5 ?
    C23A C24A H24B . . 109.5 ?
    H24A C24A H24B . . 109.5 ?
    C23A C24A H24C . . 109.5 ?
    H24A C24A H24C . . 109.5 ?
    H24B C24A H24C . . 109.5 ?
    C23A C25A H25A . . 109.5 ?
    C23A C25A H25B . . 109.5 ?
    H25A C25A H25B . . 109.5 ?
    C23A C25A H25C . . 109.5 ?
    H25A C25A H25C . . 109.5 ?
    H25B C25A H25C . . 109.5 ?
    C15A C26A H26A . . 109.5 ?
    C15A C26A H26B . . 109.5 ?
    H26A C26A H26B . . 109.5 ?
    C15A C26A H26C . . 109.5 ?
    H26A C26A H26C . . 109.5 ?
    H26B C26A H26C . . 109.5 ?
    C12B O1B C11B . . 109.53(16) ?
    C7B N1B N2B . . 116.17(13) ?
    C14B N2B C8B . . 108.67(13) ?
    C14B N2B N1B . . 119.85(13) ?
    C8B N2B N1B . . 131.46(13) ?
    C8B N3B N4B . . 113.52(13) ?
    C8B N3B C9B . . 125.58(14) ?
    N4B N3B C9B . . 120.31(13) ?
    C14B N4B N3B . . 104.42(13) ?
    C9B N5B C13B . . 113.07(14) ?
    C9B N5B C10B . . 113.21(14) ?
    C13B N5B C10B . . 110.14(15) ?
    C2B C1B C6B . . 120.78(16) ?
    C2B C1B H1BA . . 119.6 ?
    C6B C1B H1BA . . 119.6 ?
    C3B C2B C1B . . 118.68(16) ?
    C3B C2B H2BA . . 120.7 ?
    C1B C2B H2BA . . 120.7 ?
    C2B C3B C4B . . 121.87(16) ?
    C2B C3B Br1B . . 118.95(13) ?
    C4B C3B Br1B . . 119.18(13) ?
    C5B C4B C3B . . 118.93(15) ?
    C5B C4B H4BA . . 120.5 ?
    C3B C4B H4BA . . 120.5 ?
    C4B C5B C6B . . 120.32(15) ?
    C4B C5B H5BA . . 119.8 ?
    C6B C5B H5BA . . 119.8 ?
    C1B C6B C5B . . 119.38(15) ?
    C1B C6B C7B . . 118.38(15) ?
    C5B C6B C7B . . 122.24(15) ?
    N1B C7B C6B . . 120.00(15) ?
    N1B C7B H7BA . . 120.0 ?
    C6B C7B H7BA . . 120.0 ?
    N3B C8B N2B . . 102.52(13) ?
    N3B C8B S1B . . 127.83(12) ?
    N2B C8B S1B . . 129.48(12) ?
    N5B C9B N3B . . 114.70(13) ?
    N5B C9B H9BA . . 108.6 ?
    N3B C9B H9BA . . 108.6 ?
    N5B C9B H9BB . . 108.6 ?
    N3B C9B H9BB . . 108.6 ?
    H9BA C9B H9BB . . 107.6 ?
    N5B C10B C11B . . 109.00(17) ?
    N5B C10B H10C . . 109.9 ?
    C11B C10B H10C . . 109.9 ?
    N5B C10B H10D . . 109.9 ?
    C11B C10B H10D . . 109.9 ?
    H10C C10B H10D . . 108.3 ?
    O1B C11B C10B . . 111.30(17) ?
    O1B C11B H11C . . 109.4 ?
    C10B C11B H11C . . 109.4 ?
    O1B C11B H11D . . 109.4 ?
    C10B C11B H11D . . 109.4 ?
    H11C C11B H11D . . 108.0 ?
    O1B C12B C13B . . 111.70(17) ?
    O1B C12B H12C . . 109.3 ?
    C13B C12B H12C . . 109.3 ?
    O1B C12B H12D . . 109.3 ?
    C13B C12B H12D . . 109.3 ?
    H12C C12B H12D . . 107.9 ?
    N5B C13B C12B . . 110.45(15) ?
    N5B C13B H13C . . 109.6 ?
    C12B C13B H13C . . 109.6 ?
    N5B C13B H13D . . 109.6 ?
    C12B C13B H13D . . 109.6 ?
    H13C C13B H13D . . 108.1 ?
    N4B C14B N2B . . 110.69(14) ?
    N4B C14B C15B . . 126.33(14) ?
    N2B C14B C15B . . 122.97(14) ?
    C14B C15B C16B . . 111.17(13) ?
    C14B C15B C26B . . 110.32(14) ?
    C16B C15B C26B . . 111.12(13) ?
    C14B C15B H15B . . 108.0 ?
    C16B C15B H15B . . 108.0 ?
    C26B C15B H15B . . 108.0 ?
    C21B C16B C17B . . 118.16(16) ?
    C21B C16B C15B . . 120.75(15) ?
    C17B C16B C15B . . 121.05(14) ?
    C18B C17B C16B . . 120.85(16) ?
    C18B C17B H17B . . 119.6 ?
    C16B C17B H17B . . 119.6 ?
    C17B C18B C19B . . 121.25(16) ?
    C17B C18B H18B . . 119.4 ?
    C19B C18B H18B . . 119.4 ?
    C18B C19B C20B . . 117.74(16) ?
    C18B C19B C22B . . 121.30(16) ?
    C20B C19B C22B . . 120.97(15) ?
    C21B C20B C19B . . 121.21(16) ?
    C21B C20B H20B . . 119.4 ?
    C19B C20B H20B . . 119.4 ?
    C20B C21B C16B . . 120.78(16) ?
    C20B C21B H21B . . 119.6 ?
    C16B C21B H21B . . 119.6 ?
    C19B C22B C23B . . 114.05(13) ?
    C19B C22B H22C . . 108.7 ?
    C23B C22B H22C . . 108.7 ?
    C19B C22B H22D . . 108.7 ?
    C23B C22B H22D . . 108.7 ?
    H22C C22B H22D . . 107.6 ?
    C24B C23B C25B . . 111.57(14) ?
    C24B C23B C22B . . 110.81(14) ?
    C25B C23B C22B . . 109.58(14) ?
    C24B C23B H23B . . 108.3 ?
    C25B C23B H23B . . 108.3 ?
    C22B C23B H23B . . 108.3 ?
    C23B C24B H24D . . 109.5 ?
    C23B C24B H24E . . 109.5 ?
    H24D C24B H24E . . 109.5 ?
    C23B C24B H24F . . 109.5 ?
    H24D C24B H24F . . 109.5 ?
    H24E C24B H24F . . 109.5 ?
    C23B C25B H25D . . 109.5 ?
    C23B C25B H25E . . 109.5 ?
    H25D C25B H25E . . 109.5 ?
    C23B C25B H25F . . 109.5 ?
    H25D C25B H25F . . 109.5 ?
    H25E C25B H25F . . 109.5 ?
    C15B C26B H26D . . 109.5 ?
    C15B C26B H26E . . 109.5 ?
    H26D C26B H26E . . 109.5 ?
    C15B C26B H26F . . 109.5 ?
    H26D C26B H26F . . 109.5 ?
    H26E C26B H26F . . 109.5 ?
loop_
    _geom_hbond_atom_site_label_D
    _geom_hbond_atom_site_label_H
    _geom_hbond_atom_site_label_A
    _geom_hbond_site_symmetry_A
    _geom_hbond_distance_DH
    _geom_hbond_distance_HA
    _geom_hbond_distance_DA
    _geom_hbond_angle_DHA
    C7A H7AA S1A . 0.93 2.46 3.195(2) 137
    C9A H9AB S1A . 0.97 2.86 3.252(2) 105
    C4B H4BA N5A 1_556 0.93 2.56 3.384(2) 147
    C10A H10A Br1A 2_755 0.97 2.86 3.770(2) 158
    C7B H7BA S1B . 0.93 2.56 3.190(2) 125
    C9B H9BB S1B . 0.97 2.85 3.254(2) 106
    C15A H15A O1A 1_655 0.98 2.29 3.244(2) 165
    C4A H4AA Cg1 2_755 0.93 2.53 3.401(2) 156
