##############################################################################
#                                                                            #
# 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     'form.cif (version 2.0)'
_journal_data_validation_number     ?
_journal_date_recd_electronic     2013-11-28
_journal_date_accepted     2013-12-03
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2014
_journal_volume     70
_journal_issue      1
_journal_page_first     o25
_journal_page_last     o26
_journal_paper_category     QO
_journal_paper_doi     10.1107/S1600536813032789
_journal_coeditor_code     RZ5099
_publ_contact_author_name     'Prof. Fun Hoong-Kun'
_publ_contact_author_address
;
     Department of Pharmaceutical Chemistry,
     College of Pharmacy,
     King Saud University,
     PO Box 2457, Riaydh 11451,
     Saudi Arabia
;
_publ_contact_author_email     'hfun.c@ksu.edu.sa'
_publ_contact_author_fax     '+966 146-76220'
_publ_contact_author_phone     '+966 146-77335'
_publ_section_title
;\
3-(Adamantan-1-yl)-4-ethyl-1-{[4-(2-methoxyphenyl)piperazin-1-yl]methyl}-\
1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Ali A. El-Emam'
;
     Additonal correspondence author, e-mail: elemam5@hotmail.com.
;
;     Department of Pharmaceutical Chemistry,
     College of Pharmacy,
     King Saud University,
     PO Box 2457, Riaydh 11451,
     Saudi Arabia
;
    'Hanaa M. Al-Tuwaijri' ?
;     Department of Pharmaceutical Chemistry,
     College of Pharmacy,
     King Saud University,
     PO Box 2457, Riaydh 11451,
     Saudi Arabia
;
    'Ebtehal S. Al-Abdullah' ?
;     Department of Pharmaceutical Chemistry,
     College of Pharmacy,
     King Saud University,
     PO Box 2457, Riaydh 11451,
     Saudi Arabia
;
    'Chidan Kumar, C. S.' ?
;    X-ray Crystallography Unit,
     School of Physics,
     Universiti Sains Malaysia,
     11800 USM, Penang,
     Malaysia
;
    'Hoong-Kun Fun'
;
      Thomson Reuters ResearcherID: A-3561-2009.
;
;     Department of Pharmaceutical Chemistry,
     College of Pharmacy,
     King Saud University,
     PO Box 2457, Riaydh 11451,
     Saudi Arabia
;
data_I
_database_code_depnum_ccdc_archive 'CCDC 974874'
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;\
3-(Adamantan-1-yl)-4-ethyl-1-{[4-(2-methoxyphenyl)piperazin-1-yl]methyl}-\
1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
;
_chemical_name_common     ?
_chemical_formula_moiety     'C26 H37 N5 O S'
_chemical_formula_sum     'C26 H37 N5 O S'
_chemical_formula_iupac     'C26 H37 N5 O S'
_chemical_formula_weight     467.67
_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_as_xyz
    'x, y, z'
    '-x, y, -z+1/2'
    'x+1/2, y+1/2, z'
    '-x+1/2, y+1/2, -z+1/2'
    '-x, -y, -z'
    'x, -y, z-1/2'
    '-x+1/2, -y+1/2, -z'
    'x+1/2, -y+1/2, z-1/2'
_cell_length_a     19.8170(3)
_cell_length_b     11.9384(3)
_cell_length_c     21.7807(4)
_cell_angle_alpha     90.00
_cell_angle_beta     107.886(2)
_cell_angle_gamma     90.00
_cell_volume     4903.90(17)
_cell_formula_units_Z     8
_cell_measurement_reflns_used     4154
_cell_measurement_theta_min     4.27
_cell_measurement_theta_max     69.21
_cell_measurement_temperature     296(2)
_exptl_crystal_description     'plate'
_exptl_crystal_colour     'colourless'
_exptl_crystal_size_max     0.98
_exptl_crystal_size_mid     0.62
_exptl_crystal_size_min     0.41
_exptl_crystal_density_diffrn     1.267
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     2016
_exptl_absorpt_coefficient_mu     1.387
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(<i>SADABS</i>; Bruker, 2009)'
_exptl_absorpt_correction_T_min     0.3435
_exptl_absorpt_correction_T_max     0.5988
_exptl_special_details     ?
_diffrn_ambient_temperature     296(2)
_diffrn_radiation_type     CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Bruker APEXII CCD'
_diffrn_measurement_method     '\f and \w scans'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     15455
_diffrn_reflns_av_R_equivalents     0.0330
_diffrn_reflns_av_sigmaI/netI     0.0296
_diffrn_reflns_theta_min     4.27
_diffrn_reflns_theta_max     65.00
_diffrn_reflns_theta_full     65.00
_diffrn_measured_fraction_theta_max     0.966
_diffrn_measured_fraction_theta_full     0.966
_diffrn_reflns_limit_h_min     -22
_diffrn_reflns_limit_h_max     23
_diffrn_reflns_limit_k_min     -9
_diffrn_reflns_limit_k_max     14
_diffrn_reflns_limit_l_min     -25
_diffrn_reflns_limit_l_max     21
_diffrn_standards_number     0
_diffrn_standards_interval_count     .
_diffrn_standards_interval_time     .
_diffrn_standards_decay_%     .
_refine_special_details
;
Refinement of <i>F</i>^2^ against ALL reflections. The weighted <i>R</i>-factor
<i>wR</i> and goodness of fit <i>S</i> are based on <i>F</i>^2^, conventional
<i>R</i>-factors <i>R</i> are based on <i>F</i>, with <i>F</i> set to zero for
negative <i>F</i>^2^. The threshold expression of <i>F</i>^2^ >
\s(<i>F</i>^2^) is used only for calculating <i>R</i>-factors(gt) <i>etc</i>.
and is not relevant to the choice of reflections for refinement.
<i>R</i>-factors based on <i>F</i>^2^ are statistically about twice as large
as those based on <i>F</i>, and <i>R</i>- factors based on ALL data will be
even larger.
;
_reflns_number_total     4029
_reflns_number_gt     3606
_reflns_threshold_expression     I>2\s(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0472
_refine_ls_R_factor_gt     0.0429
_refine_ls_wR_factor_gt     0.1114
_refine_ls_wR_factor_ref     0.1152
_refine_ls_goodness_of_fit_ref     1.053
_refine_ls_restrained_S_all     1.053
_refine_ls_number_reflns     4029
_refine_ls_number_parameters     308
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     mixed
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[\s^2^(Fo^2^)+(0.0627P)^2^+2.6908P] where P=(Fo^2^+2Fc^2^)/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     0.189
_refine_diff_density_min     -0.272
_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 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' 0.0311 0.0180
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'O' 'O' 0.0492 0.0322
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'S' 'S' 0.3331 0.5567
                         '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     'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXTL (Sheldrick, 2008)'
_computing_molecular_graphics     'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) 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_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 S1 0.04659(3) 0.66541(4) 0.36270(3) 0.06079(18) Uani d . 1 1 . .
    O O1 -0.25953(6) 1.15940(11) 0.28999(6) 0.0511(3) Uani d . 1 1 . .
    N N1 -0.12211(7) 1.09436(12) 0.31028(6) 0.0392(3) Uani d . 1 1 . .
    N N2 -0.03369(7) 0.95212(11) 0.40765(7) 0.0401(3) Uani d . 1 1 . .
    N N3 -0.04059(7) 0.74873(11) 0.42680(7) 0.0410(3) Uani d . 1 1 . .
    N N4 -0.09869(7) 0.71981(11) 0.44558(7) 0.0402(3) Uani d . 1 1 . .
    N N5 -0.06803(7) 0.58126(11) 0.39235(6) 0.0380(3) Uani d . 1 1 . .
    C C1 -0.21966(9) 1.22602(15) 0.26341(8) 0.0414(4) Uani d . 1 1 . .
    C C2 -0.24588(10) 1.32048(17) 0.22721(9) 0.0531(5) Uani d . 1 1 . .
    H H2A -0.2916 1.3448 0.2233 0.064 Uiso calc R 1 1 . .
    C C3 -0.20535(12) 1.37922(18) 0.19688(10) 0.0612(5) Uani d . 1 1 . .
    H H3A -0.2239 1.4422 0.1723 0.073 Uiso calc R 1 1 . .
    C C4 -0.13806(12) 1.34470(18) 0.20304(10) 0.0609(5) Uani d . 1 1 . .
    H H4A -0.1110 1.3826 0.1816 0.073 Uiso calc R 1 1 . .
    C C5 -0.11006(10) 1.25299(16) 0.24133(9) 0.0502(4) Uani d . 1 1 . .
    H H5A -0.0636 1.2317 0.2460 0.060 Uiso calc R 1 1 . .
    C C6 -0.14894(9) 1.19165(14) 0.27302(8) 0.0392(4) Uani d . 1 1 . .
    C C7 -0.33410(10) 1.17746(19) 0.27037(11) 0.0604(5) Uani d . 1 1 . .
    H H7A -0.3564 1.1195 0.2879 0.091 Uiso calc R 1 1 . .
    H H7B -0.3523 1.1760 0.2241 0.091 Uiso calc R 1 1 . .
    H H7C -0.3439 1.2490 0.2859 0.091 Uiso calc R 1 1 . .
    C C8 -0.05394(9) 1.05442(15) 0.30672(9) 0.0442(4) Uani d . 1 1 . .
    H H8A -0.0175 1.1089 0.3266 0.053 Uiso calc R 1 1 . .
    H H8B -0.0560 1.0466 0.2619 0.053 Uiso calc R 1 1 . .
    C C9 -0.03495(9) 0.94278(15) 0.34052(9) 0.0447(4) Uani d . 1 1 . .
    H H9A -0.0695 0.8868 0.3187 0.054 Uiso calc R 1 1 . .
    H H9B 0.0112 0.9190 0.3388 0.054 Uiso calc R 1 1 . .
    C C10 -0.10279(9) 0.98856(14) 0.41065(8) 0.0407(4) Uani d . 1 1 . .
    H H10A -0.1018 0.9943 0.4553 0.049 Uiso calc R 1 1 . .
    H H10B -0.1385 0.9339 0.3894 0.049 Uiso calc R 1 1 . .
    C C11 -0.12140(9) 1.10112(15) 0.37793(8) 0.0420(4) Uani d . 1 1 . .
    H H11A -0.1677 1.1245 0.3796 0.050 Uiso calc R 1 1 . .
    H H11B -0.0869 1.1565 0.4006 0.050 Uiso calc R 1 1 . .
    C C12 -0.00463(9) 0.85666(15) 0.44685(9) 0.0449(4) Uani d . 1 1 . .
    C C13 -0.02030(9) 0.66608(14) 0.39407(8) 0.0419(4) Uani d . 1 1 . .
    C C14 -0.11453(8) 0.61806(13) 0.42412(8) 0.0361(4) Uani d . 1 1 . .
    C C15 -0.06398(9) 0.47423(15) 0.36034(9) 0.0460(4) Uani d . 1 1 . .
    H H15A -0.0532 0.4888 0.3205 0.055 Uiso calc R 1 1 . .
    H H15B -0.1098 0.4374 0.3494 0.055 Uiso calc R 1 1 . .
    C C16 -0.00816(11) 0.39690(17) 0.40219(12) 0.0619(5) Uani d . 1 1 . .
    H H16A -0.0079 0.3279 0.3796 0.093 Uiso calc R 1 1 . .
    H H16B -0.0187 0.3818 0.4416 0.093 Uiso calc R 1 1 . .
    H H16C 0.0375 0.4319 0.4120 0.093 Uiso calc R 1 1 . .
    C C17 -0.17657(8) 0.55496(13) 0.43342(8) 0.0364(4) Uani d . 1 1 . .
    C C18 -0.23590(9) 0.54186(17) 0.36848(9) 0.0499(5) Uani d . 1 1 . .
    H H18A -0.2510 0.6151 0.3501 0.060 Uiso calc R 1 1 . .
    H H18B -0.2181 0.5003 0.3384 0.060 Uiso calc R 1 1 . .
    C C19 -0.29894(10) 0.4796(2) 0.37923(10) 0.0603(5) Uani d . 1 1 . .
    H H19A -0.3360 0.4702 0.3378 0.072 Uiso calc R 1 1 . .
    C C20 -0.27523(11) 0.36486(17) 0.40858(10) 0.0565(5) Uani d . 1 1 . .
    H H20A -0.3155 0.3246 0.4142 0.068 Uiso calc R 1 1 . .
    H H20B -0.2563 0.3216 0.3799 0.068 Uiso calc R 1 1 . .
    C C21 -0.21867(10) 0.37929(14) 0.47347(9) 0.0475(4) Uani d . 1 1 . .
    H H21A -0.2040 0.3053 0.4924 0.057 Uiso calc R 1 1 . .
    C C22 -0.15471(9) 0.43877(14) 0.46354(8) 0.0410(4) Uani d . 1 1 . .
    H H22A -0.1357 0.3944 0.4354 0.049 Uiso calc R 1 1 . .
    H H22B -0.1180 0.4469 0.5047 0.049 Uiso calc R 1 1 . .
    C C23 -0.20662(11) 0.62237(15) 0.47925(10) 0.0507(5) Uani d . 1 1 . .
    H H23A -0.2210 0.6960 0.4612 0.061 Uiso calc R 1 1 . .
    H H23B -0.1702 0.6319 0.5204 0.061 Uiso calc R 1 1 . .
    C C24 -0.27071(11) 0.56134(16) 0.48944(11) 0.0560(5) Uani d . 1 1 . .
    H H24A -0.2893 0.6053 0.5186 0.067 Uiso calc R 1 1 . .
    C C25 -0.24790(12) 0.44675(16) 0.51877(10) 0.0559(5) Uani d . 1 1 . .
    H H25A -0.2118 0.4550 0.5603 0.067 Uiso calc R 1 1 . .
    H H25B -0.2881 0.4081 0.5254 0.067 Uiso calc R 1 1 . .
    C C26 -0.32823(11) 0.54824(19) 0.42461(13) 0.0687(6) Uani d . 1 1 . .
    H H26A -0.3431 0.6214 0.4060 0.082 Uiso calc R 1 1 . .
    H H26B -0.3691 0.5107 0.4307 0.082 Uiso calc R 1 1 . .
    H H12B 0.0444(11) 0.8413(14) 0.4491(9) 0.041(5) Uiso d . 1 1 . .
    H H12A -0.0064(10) 0.8708(16) 0.4920(10) 0.047(5) Uiso d . 1 1 . .
loop_
    _atom_site_aniso_label
    _atom_site_aniso_U_11
    _atom_site_aniso_U_22
    _atom_site_aniso_U_33
    _atom_site_aniso_U_12
    _atom_site_aniso_U_13
    _atom_site_aniso_U_23
    S1 0.0474(3) 0.0637(3) 0.0818(4) -0.0027(2) 0.0354(3) 0.0117(3)
    O1 0.0367(6) 0.0607(8) 0.0589(7) 0.0015(5) 0.0190(6) 0.0018(6)
    N1 0.0369(7) 0.0470(8) 0.0371(7) 0.0033(6) 0.0162(6) 0.0050(6)
    N2 0.0353(7) 0.0400(7) 0.0438(7) -0.0084(6) 0.0102(6) 0.0071(6)
    N3 0.0369(7) 0.0382(7) 0.0488(8) -0.0090(6) 0.0146(6) 0.0065(6)
    N4 0.0393(7) 0.0368(7) 0.0465(8) -0.0088(6) 0.0163(6) 0.0046(6)
    N5 0.0357(7) 0.0383(7) 0.0413(7) -0.0050(5) 0.0139(6) 0.0039(6)
    C1 0.0408(8) 0.0461(9) 0.0374(8) 0.0006(7) 0.0119(7) -0.0064(7)
    C2 0.0489(10) 0.0551(11) 0.0510(10) 0.0109(8) 0.0091(8) -0.0003(9)
    C3 0.0687(13) 0.0524(11) 0.0572(11) 0.0101(10) 0.0115(10) 0.0121(10)
    C4 0.0680(13) 0.0610(12) 0.0575(12) -0.0006(10) 0.0249(10) 0.0158(10)
    C5 0.0469(10) 0.0566(11) 0.0510(10) 0.0035(8) 0.0206(8) 0.0090(9)
    C6 0.0403(8) 0.0435(9) 0.0340(8) 0.0006(7) 0.0116(6) -0.0011(7)
    C7 0.0373(10) 0.0740(13) 0.0698(13) -0.0014(9) 0.0162(9) -0.0158(11)
    C8 0.0399(9) 0.0523(10) 0.0457(9) 0.0031(7) 0.0208(7) 0.0087(8)
    C9 0.0384(9) 0.0479(9) 0.0513(10) 0.0024(7) 0.0188(7) 0.0068(8)
    C10 0.0394(8) 0.0461(9) 0.0380(8) -0.0102(7) 0.0140(7) 0.0000(7)
    C11 0.0431(9) 0.0474(9) 0.0376(8) -0.0020(7) 0.0157(7) 0.0006(7)
    C12 0.0367(9) 0.0431(9) 0.0485(10) -0.0124(7) 0.0038(7) 0.0081(8)
    C13 0.0344(8) 0.0443(9) 0.0453(9) -0.0033(7) 0.0101(7) 0.0122(8)
    C14 0.0375(8) 0.0347(8) 0.0366(8) -0.0046(6) 0.0120(6) 0.0058(7)
    C15 0.0457(9) 0.0468(9) 0.0474(9) -0.0047(8) 0.0171(8) -0.0041(8)
    C16 0.0531(11) 0.0473(10) 0.0829(15) 0.0033(8) 0.0174(10) -0.0013(10)
    C17 0.0390(8) 0.0335(8) 0.0391(8) -0.0079(6) 0.0154(7) 0.0025(7)
    C18 0.0422(9) 0.0618(11) 0.0441(9) -0.0080(8) 0.0109(7) 0.0140(9)
    C19 0.0403(10) 0.0835(14) 0.0527(11) -0.0191(10) 0.0079(8) 0.0068(11)
    C20 0.0600(12) 0.0545(11) 0.0612(12) -0.0278(9) 0.0280(9) -0.0116(10)
    C21 0.0615(11) 0.0347(8) 0.0530(10) -0.0109(8) 0.0277(9) 0.0040(8)
    C22 0.0487(9) 0.0362(8) 0.0393(8) -0.0065(7) 0.0151(7) 0.0033(7)
    C23 0.0579(11) 0.0366(9) 0.0684(12) -0.0104(8) 0.0351(9) -0.0055(9)
    C24 0.0626(12) 0.0443(10) 0.0778(14) -0.0117(9) 0.0464(11) -0.0081(9)
    C25 0.0698(12) 0.0532(11) 0.0568(11) -0.0191(9) 0.0372(10) -0.0017(9)
    C26 0.0457(11) 0.0653(13) 0.1038(18) -0.0044(9) 0.0356(11) 0.0186(13)
_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
    S1 C13 . 1.6674(18) ?
    O1 C1 . 1.369(2) ?
    O1 C7 . 1.423(2) ?
    N1 C6 . 1.423(2) ?
    N1 C8 . 1.457(2) ?
    N1 C11 . 1.472(2) ?
    N2 C12 . 1.434(2) ?
    N2 C10 . 1.457(2) ?
    N2 C9 . 1.459(2) ?
    N3 C13 . 1.349(2) ?
    N3 N4 . 1.3790(19) ?
    N3 C12 . 1.472(2) ?
    N4 C14 . 1.305(2) ?
    N5 C13 . 1.378(2) ?
    N5 C14 . 1.383(2) ?
    N5 C15 . 1.470(2) ?
    C1 C2 . 1.383(3) ?
    C1 C6 . 1.413(2) ?
    C2 C3 . 1.378(3) ?
    C2 H2A . 0.9300 ?
    C3 C4 . 1.362(3) ?
    C3 H3A . 0.9300 ?
    C4 C5 . 1.385(3) ?
    C4 H4A . 0.9300 ?
    C5 C6 . 1.390(2) ?
    C5 H5A . 0.9300 ?
    C7 H7A . 0.9600 ?
    C7 H7B . 0.9600 ?
    C7 H7C . 0.9600 ?
    C8 C9 . 1.513(2) ?
    C8 H8A . 0.9700 ?
    C8 H8B . 0.9700 ?
    C9 H9A . 0.9700 ?
    C9 H9B . 0.9700 ?
    C10 C11 . 1.513(2) ?
    C10 H10A . 0.9700 ?
    C10 H10B . 0.9700 ?
    C11 H11A . 0.9700 ?
    C11 H11B . 0.9700 ?
    C12 H12B . 0.98(2) ?
    C12 H12A . 1.01(2) ?
    C14 C17 . 1.508(2) ?
    C15 C16 . 1.512(3) ?
    C15 H15A . 0.9700 ?
    C15 H15B . 0.9700 ?
    C16 H16A . 0.9600 ?
    C16 H16B . 0.9600 ?
    C16 H16C . 0.9600 ?
    C17 C23 . 1.538(2) ?
    C17 C22 . 1.539(2) ?
    C17 C18 . 1.545(2) ?
    C18 C19 . 1.532(2) ?
    C18 H18A . 0.9700 ?
    C18 H18B . 0.9700 ?
    C19 C20 . 1.524(3) ?
    C19 C26 . 1.529(3) ?
    C19 H19A . 0.9800 ?
    C20 C21 . 1.520(3) ?
    C20 H20A . 0.9700 ?
    C20 H20B . 0.9700 ?
    C21 C25 . 1.519(3) ?
    C21 C22 . 1.525(2) ?
    C21 H21A . 0.9800 ?
    C22 H22A . 0.9700 ?
    C22 H22B . 0.9700 ?
    C23 C24 . 1.538(2) ?
    C23 H23A . 0.9700 ?
    C23 H23B . 0.9700 ?
    C24 C25 . 1.519(3) ?
    C24 C26 . 1.526(3) ?
    C24 H24A . 0.9800 ?
    C25 H25A . 0.9700 ?
    C25 H25B . 0.9700 ?
    C26 H26A . 0.9700 ?
    C26 H26B . 0.9700 ?
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
    C1 O1 C7 . . 117.79(15) ?
    C6 N1 C8 . . 115.28(13) ?
    C6 N1 C11 . . 114.41(13) ?
    C8 N1 C11 . . 110.33(13) ?
    C12 N2 C10 . . 114.93(14) ?
    C12 N2 C9 . . 114.58(15) ?
    C10 N2 C9 . . 109.92(13) ?
    C13 N3 N4 . . 112.65(13) ?
    C13 N3 C12 . . 126.97(15) ?
    N4 N3 C12 . . 120.21(15) ?
    C14 N4 N3 . . 104.94(13) ?
    C13 N5 C14 . . 108.06(14) ?
    C13 N5 C15 . . 120.98(14) ?
    C14 N5 C15 . . 130.96(13) ?
    O1 C1 C2 . . 123.40(16) ?
    O1 C1 C6 . . 116.34(15) ?
    C2 C1 C6 . . 120.23(17) ?
    C3 C2 C1 . . 121.06(18) ?
    C3 C2 H2A . . 119.5 ?
    C1 C2 H2A . . 119.5 ?
    C4 C3 C2 . . 119.73(19) ?
    C4 C3 H3A . . 120.1 ?
    C2 C3 H3A . . 120.1 ?
    C3 C4 C5 . . 119.8(2) ?
    C3 C4 H4A . . 120.1 ?
    C5 C4 H4A . . 120.1 ?
    C4 C5 C6 . . 122.32(18) ?
    C4 C5 H5A . . 118.8 ?
    C6 C5 H5A . . 118.8 ?
    C5 C6 C1 . . 116.69(16) ?
    C5 C6 N1 . . 123.09(15) ?
    C1 C6 N1 . . 120.10(15) ?
    O1 C7 H7A . . 109.5 ?
    O1 C7 H7B . . 109.5 ?
    H7A C7 H7B . . 109.5 ?
    O1 C7 H7C . . 109.5 ?
    H7A C7 H7C . . 109.5 ?
    H7B C7 H7C . . 109.5 ?
    N1 C8 C9 . . 111.00(14) ?
    N1 C8 H8A . . 109.4 ?
    C9 C8 H8A . . 109.4 ?
    N1 C8 H8B . . 109.4 ?
    C9 C8 H8B . . 109.4 ?
    H8A C8 H8B . . 108.0 ?
    N2 C9 C8 . . 110.21(15) ?
    N2 C9 H9A . . 109.6 ?
    C8 C9 H9A . . 109.6 ?
    N2 C9 H9B . . 109.6 ?
    C8 C9 H9B . . 109.6 ?
    H9A C9 H9B . . 108.1 ?
    N2 C10 C11 . . 109.91(13) ?
    N2 C10 H10A . . 109.7 ?
    C11 C10 H10A . . 109.7 ?
    N2 C10 H10B . . 109.7 ?
    C11 C10 H10B . . 109.7 ?
    H10A C10 H10B . . 108.2 ?
    N1 C11 C10 . . 110.43(14) ?
    N1 C11 H11A . . 109.6 ?
    C10 C11 H11A . . 109.6 ?
    N1 C11 H11B . . 109.6 ?
    C10 C11 H11B . . 109.6 ?
    H11A C11 H11B . . 108.1 ?
    N2 C12 N3 . . 116.71(13) ?
    N2 C12 H12B . . 113.0(11) ?
    N3 C12 H12B . . 103.6(10) ?
    N2 C12 H12A . . 108.6(11) ?
    N3 C12 H12A . . 106.1(11) ?
    H12B C12 H12A . . 108.5(15) ?
    N3 C13 N5 . . 103.80(14) ?
    N3 C13 S1 . . 128.57(13) ?
    N5 C13 S1 . . 127.63(14) ?
    N4 C14 N5 . . 110.55(13) ?
    N4 C14 C17 . . 122.24(15) ?
    N5 C14 C17 . . 127.20(14) ?
    N5 C15 C16 . . 112.40(15) ?
    N5 C15 H15A . . 109.1 ?
    C16 C15 H15A . . 109.1 ?
    N5 C15 H15B . . 109.1 ?
    C16 C15 H15B . . 109.1 ?
    H15A C15 H15B . . 107.9 ?
    C15 C16 H16A . . 109.5 ?
    C15 C16 H16B . . 109.5 ?
    H16A C16 H16B . . 109.5 ?
    C15 C16 H16C . . 109.5 ?
    H16A C16 H16C . . 109.5 ?
    H16B C16 H16C . . 109.5 ?
    C14 C17 C23 . . 108.67(13) ?
    C14 C17 C22 . . 111.92(13) ?
    C23 C17 C22 . . 108.02(14) ?
    C14 C17 C18 . . 110.51(13) ?
    C23 C17 C18 . . 108.05(15) ?
    C22 C17 C18 . . 109.55(13) ?
    C19 C18 C17 . . 109.64(14) ?
    C19 C18 H18A . . 109.7 ?
    C17 C18 H18A . . 109.7 ?
    C19 C18 H18B . . 109.7 ?
    C17 C18 H18B . . 109.7 ?
    H18A C18 H18B . . 108.2 ?
    C20 C19 C26 . . 109.87(17) ?
    C20 C19 C18 . . 109.84(17) ?
    C26 C19 C18 . . 109.18(18) ?
    C20 C19 H19A . . 109.3 ?
    C26 C19 H19A . . 109.3 ?
    C18 C19 H19A . . 109.3 ?
    C21 C20 C19 . . 109.41(15) ?
    C21 C20 H20A . . 109.8 ?
    C19 C20 H20A . . 109.8 ?
    C21 C20 H20B . . 109.8 ?
    C19 C20 H20B . . 109.8 ?
    H20A C20 H20B . . 108.2 ?
    C25 C21 C20 . . 110.15(17) ?
    C25 C21 C22 . . 110.15(15) ?
    C20 C21 C22 . . 109.18(15) ?
    C25 C21 H21A . . 109.1 ?
    C20 C21 H21A . . 109.1 ?
    C22 C21 H21A . . 109.1 ?
    C21 C22 C17 . . 110.05(14) ?
    C21 C22 H22A . . 109.7 ?
    C17 C22 H22A . . 109.7 ?
    C21 C22 H22B . . 109.7 ?
    C17 C22 H22B . . 109.7 ?
    H22A C22 H22B . . 108.2 ?
    C17 C23 C24 . . 110.33(14) ?
    C17 C23 H23A . . 109.6 ?
    C24 C23 H23A . . 109.6 ?
    C17 C23 H23B . . 109.6 ?
    C24 C23 H23B . . 109.6 ?
    H23A C23 H23B . . 108.1 ?
    C25 C24 C26 . . 109.76(16) ?
    C25 C24 C23 . . 109.57(17) ?
    C26 C24 C23 . . 109.29(17) ?
    C25 C24 H24A . . 109.4 ?
    C26 C24 H24A . . 109.4 ?
    C23 C24 H24A . . 109.4 ?
    C21 C25 C24 . . 109.14(15) ?
    C21 C25 H25A . . 109.9 ?
    C24 C25 H25A . . 109.9 ?
    C21 C25 H25B . . 109.9 ?
    C24 C25 H25B . . 109.9 ?
    H25A C25 H25B . . 108.3 ?
    C24 C26 C19 . . 109.21(16) ?
    C24 C26 H26A . . 109.8 ?
    C19 C26 H26A . . 109.8 ?
    C24 C26 H26B . . 109.8 ?
    C19 C26 H26B . . 109.8 ?
    H26A C26 H26B . . 108.3 ?
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
    C13 N3 N4 C14 . . . . -0.07(17) ?
    C12 N3 N4 C14 . . . . -175.71(14) ?
    C7 O1 C1 C2 . . . . 10.9(2) ?
    C7 O1 C1 C6 . . . . -167.17(15) ?
    O1 C1 C2 C3 . . . . -174.35(18) ?
    C6 C1 C2 C3 . . . . 3.7(3) ?
    C1 C2 C3 C4 . . . . -0.7(3) ?
    C2 C3 C4 C5 . . . . -2.0(3) ?
    C3 C4 C5 C6 . . . . 1.7(3) ?
    C4 C5 C6 C1 . . . . 1.2(3) ?
    C4 C5 C6 N1 . . . . 177.19(17) ?
    O1 C1 C6 C5 . . . . 174.34(15) ?
    C2 C1 C6 C5 . . . . -3.8(2) ?
    O1 C1 C6 N1 . . . . -1.8(2) ?
    C2 C1 C6 N1 . . . . -179.97(15) ?
    C8 N1 C6 C5 . . . . -7.3(2) ?
    C11 N1 C6 C5 . . . . 122.18(18) ?
    C8 N1 C6 C1 . . . . 168.57(15) ?
    C11 N1 C6 C1 . . . . -61.93(19) ?
    C6 N1 C8 C9 . . . . -172.41(14) ?
    C11 N1 C8 C9 . . . . 56.12(19) ?
    C12 N2 C9 C8 . . . . -169.87(13) ?
    C10 N2 C9 C8 . . . . 58.92(17) ?
    N1 C8 C9 N2 . . . . -57.44(18) ?
    C12 N2 C10 C11 . . . . 169.35(14) ?
    C9 N2 C10 C11 . . . . -59.63(17) ?
    C6 N1 C11 C10 . . . . 171.40(13) ?
    C8 N1 C11 C10 . . . . -56.68(17) ?
    N2 C10 C11 N1 . . . . 58.53(17) ?
    C10 N2 C12 N3 . . . . 69.0(2) ?
    C9 N2 C12 N3 . . . . -59.8(2) ?
    C13 N3 C12 N2 . . . . 100.2(2) ?
    N4 N3 C12 N2 . . . . -84.8(2) ?
    N4 N3 C13 N5 . . . . -0.05(17) ?
    C12 N3 C13 N5 . . . . 175.23(14) ?
    N4 N3 C13 S1 . . . . 179.88(12) ?
    C12 N3 C13 S1 . . . . -4.8(2) ?
    C14 N5 C13 N3 . . . . 0.14(17) ?
    C15 N5 C13 N3 . . . . -179.98(13) ?
    C14 N5 C13 S1 . . . . -179.79(12) ?
    C15 N5 C13 S1 . . . . 0.1(2) ?
    N3 N4 C14 N5 . . . . 0.16(17) ?
    N3 N4 C14 C17 . . . . -178.86(14) ?
    C13 N5 C14 N4 . . . . -0.20(18) ?
    C15 N5 C14 N4 . . . . 179.95(15) ?
    C13 N5 C14 C17 . . . . 178.76(15) ?
    C15 N5 C14 C17 . . . . -1.1(3) ?
    C13 N5 C15 C16 . . . . 80.4(2) ?
    C14 N5 C15 C16 . . . . -99.8(2) ?
    N4 C14 C17 C23 . . . . -8.7(2) ?
    N5 C14 C17 C23 . . . . 172.44(16) ?
    N4 C14 C17 C22 . . . . -127.92(16) ?
    N5 C14 C17 C22 . . . . 53.2(2) ?
    N4 C14 C17 C18 . . . . 109.70(18) ?
    N5 C14 C17 C18 . . . . -69.2(2) ?
    C14 C17 C18 C19 . . . . -178.89(16) ?
    C23 C17 C18 C19 . . . . -60.1(2) ?
    C22 C17 C18 C19 . . . . 57.4(2) ?
    C17 C18 C19 C20 . . . . -58.9(2) ?
    C17 C18 C19 C26 . . . . 61.6(2) ?
    C26 C19 C20 C21 . . . . -59.0(2) ?
    C18 C19 C20 C21 . . . . 61.1(2) ?
    C19 C20 C21 C25 . . . . 59.6(2) ?
    C19 C20 C21 C22 . . . . -61.5(2) ?
    C25 C21 C22 C17 . . . . -60.62(19) ?
    C20 C21 C22 C17 . . . . 60.46(19) ?
    C14 C17 C22 C21 . . . . 178.67(14) ?
    C23 C17 C22 C21 . . . . 59.08(18) ?
    C18 C17 C22 C21 . . . . -58.40(18) ?
    C14 C17 C23 C24 . . . . 179.37(15) ?
    C22 C17 C23 C24 . . . . -59.0(2) ?
    C18 C17 C23 C24 . . . . 59.4(2) ?
    C17 C23 C24 C25 . . . . 60.2(2) ?
    C17 C23 C24 C26 . . . . -60.1(2) ?
    C20 C21 C25 C24 . . . . -60.16(19) ?
    C22 C21 C25 C24 . . . . 60.3(2) ?
    C26 C24 C25 C21 . . . . 60.3(2) ?
    C23 C24 C25 C21 . . . . -59.7(2) ?
    C25 C24 C26 C19 . . . . -60.0(2) ?
    C23 C24 C26 C19 . . . . 60.2(2) ?
    C20 C19 C26 C24 . . . . 59.2(2) ?
    C18 C19 C26 C24 . . . . -61.3(2) ?
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
    C11 H11A O1 . 0.97 2.26 2.903(2) 123 yes
    C18 H18A Cg 6_445 0.97 2.81 3.748(2) 162 yes
_iucr_refine_instructions_details
;
TITL b in C2/c
CELL 1.54178  19.8170  11.9384  21.7807  90.000 107.886  90.000
ZERR    8.00   0.0003   0.0003   0.0004   0.000   0.002   0.000
LATT  7
SYMM -X, Y, 0.5-Z
SFAC C H N O S
UNIT 208 296 40 8 8
TEMP 23.000
SIZE 0.412 0.62 0.98
L.S. 10
BOND $H
ACTA
FMAP 2
PLAN 20
conf
omit -4 130
WGHT    0.062700    2.690800
FVAR       0.07744
S1    5    0.046594    0.665415    0.362709    11.00000    0.04705    0.06335 =
         0.08139    0.01165    0.03517   -0.00270
O1    4   -0.259527    1.159390    0.289993    11.00000    0.03641    0.06077 =
         0.05840    0.00208    0.01890    0.00150
N1    3   -0.122112    1.094354    0.310291    11.00000    0.03679    0.04636 =
         0.03666    0.00498    0.01612    0.00340
N2    3   -0.033690    0.952141    0.407664    11.00000    0.03506    0.03953 =
         0.04340    0.00690    0.01000   -0.00815
N3    3   -0.040579    0.748742    0.426784    11.00000    0.03651    0.03789 =
         0.04862    0.00640    0.01427   -0.00921
N4    3   -0.098690    0.719821    0.445585    11.00000    0.03914    0.03705 =
         0.04612    0.00449    0.01638   -0.00881
N5    3   -0.068009    0.581265    0.392346    11.00000    0.03561    0.03856 =
         0.04071    0.00392    0.01371   -0.00485
C1    1   -0.219683    1.226008    0.263407    11.00000    0.04064    0.04635 =
         0.03680   -0.00626    0.01176    0.00087
C2    1   -0.245908    1.320524    0.227186    11.00000    0.04860    0.05475 =
         0.05109   -0.00045    0.00917    0.01095
AFIX  43
H2A   2   -0.291645    1.344799    0.223222    11.00000   -1.20000
AFIX   0
C3    1   -0.205357    1.379304    0.196875    11.00000    0.06819    0.05191 =
         0.05725    0.01244    0.01155    0.01013
AFIX  43
H3A   2   -0.223844    1.442273    0.172327    11.00000   -1.20000
AFIX   0
C4    1   -0.138063    1.344743    0.203039    11.00000    0.06766    0.06131 =
         0.05726    0.01547    0.02471   -0.00065
AFIX  43
H4A   2   -0.111003    1.382663    0.181580    11.00000   -1.20000
AFIX   0
C5    1   -0.110026    1.252967    0.241350    11.00000    0.04644    0.05668 =
         0.05010    0.00908    0.02023    0.00341
AFIX  43
H5A   2   -0.063572    1.231663    0.246033    11.00000   -1.20000
AFIX   0
C6    1   -0.148910    1.191655    0.273018    11.00000    0.03991    0.04355 =
         0.03377   -0.00118    0.01180    0.00081
C7    1   -0.334091    1.177454    0.270376    11.00000    0.03671    0.07385 =
         0.06910   -0.01562    0.01564   -0.00136
AFIX 137
H7A   2   -0.356370    1.119501    0.287848    11.00000   -1.50000
H7B   2   -0.352290    1.176091    0.224135    11.00000   -1.50000
H7C   2   -0.343920    1.248958    0.285911    11.00000   -1.50000
AFIX   0
C8    1   -0.053955    1.054462    0.306704    11.00000    0.03925    0.05190 =
         0.04564    0.00882    0.02055    0.00327
AFIX  23
H8A   2   -0.017473    1.108917    0.326627    11.00000   -1.20000
H8B   2   -0.055998    1.046679    0.261838    11.00000   -1.20000
AFIX   0
C9    1   -0.034951    0.942770    0.340512    11.00000    0.03828    0.04746 =
         0.05037    0.00695    0.01857    0.00251
AFIX  23
H9A   2   -0.069498    0.886808    0.318707    11.00000   -1.20000
H9B   2    0.011222    0.918959    0.338765    11.00000   -1.20000
AFIX   0
C10   1   -0.102796    0.988441    0.410674    11.00000    0.03905    0.04623 =
         0.03762    0.00034    0.01400   -0.00990
AFIX  23
H10A  2   -0.101845    0.994112    0.455358    11.00000   -1.20000
H10B  2   -0.138539    0.933751    0.389421    11.00000   -1.20000
AFIX   0
C11   1   -0.121409    1.101221    0.377939    11.00000    0.04294    0.04637 =
         0.03738    0.00069    0.01592   -0.00179
AFIX  23
H11A  2   -0.167679    1.124672    0.379605    11.00000   -1.20000
H11B  2   -0.086910    1.156630    0.400566    11.00000   -1.20000
AFIX   0
C12   1   -0.004658    0.856668    0.446894    11.00000    0.03644    0.04259 =
         0.04831    0.00799    0.00348   -0.01252
C13   1   -0.020265    0.666090    0.394063    11.00000    0.03411    0.04364 =
         0.04503    0.01203    0.01019   -0.00374
C14   1   -0.114514    0.618054    0.424114    11.00000    0.03734    0.03398 =
         0.03681    0.00559    0.01185   -0.00474
C15   1   -0.064001    0.474206    0.360325    11.00000    0.04564    0.04661 =
         0.04732   -0.00411    0.01751   -0.00457
AFIX  23
H15A  2   -0.053297    0.488728    0.320490    11.00000   -1.20000
H15B  2   -0.109803    0.437399    0.349392    11.00000   -1.20000
AFIX   0
C16   1   -0.008158    0.396847    0.402171    11.00000    0.05254    0.04706 =
         0.08197   -0.00112    0.01676    0.00337
AFIX 137
H16A  2   -0.007923    0.327827    0.379621    11.00000   -1.50000
H16B  2   -0.018661    0.381816    0.441569    11.00000   -1.50000
H16C  2    0.037546    0.431808    0.411877    11.00000   -1.50000
AFIX   0
C17   1   -0.176588    0.554970    0.433432    11.00000    0.03866    0.03321 =
         0.03865    0.00256    0.01519   -0.00823
C18   1   -0.235867    0.541874    0.368483    11.00000    0.04173    0.06205 =
         0.04317    0.01420    0.01059   -0.00816
AFIX  23
H18A  2   -0.250942    0.615134    0.350110    11.00000   -1.20000
H18B  2   -0.218062    0.500313    0.338434    11.00000   -1.20000
AFIX   0
C19   1   -0.298961    0.479617    0.379242    11.00000    0.04021    0.08243 =
         0.05305    0.00675    0.00800   -0.01936
AFIX  13
H19A  2   -0.336043    0.470203    0.337785    11.00000   -1.20000
AFIX   0
C20   1   -0.275244    0.364853    0.408581    11.00000    0.05962    0.05405 =
         0.06108   -0.01181    0.02767   -0.02808
AFIX  23
H20A  2   -0.315470    0.324622    0.414193    11.00000   -1.20000
H20B  2   -0.256327    0.321643    0.379896    11.00000   -1.20000
AFIX   0
C21   1   -0.218668    0.379218    0.473498    11.00000    0.06116    0.03476 =
         0.05287    0.00393    0.02768   -0.01152
AFIX  13
H21A  2   -0.204023    0.305237    0.492400    11.00000   -1.20000
AFIX   0
C22   1   -0.154671    0.438779    0.463570    11.00000    0.04817    0.03598 =
         0.03912    0.00312    0.01510   -0.00649
AFIX  23
H22A  2   -0.135637    0.394395    0.435424    11.00000   -1.20000
H22B  2   -0.117958    0.446971    0.504695    11.00000   -1.20000
AFIX   0
C23   1   -0.206640    0.622367    0.479239    11.00000    0.05781    0.03596 =
         0.06826   -0.00559    0.03518   -0.01062
AFIX  23
H23A  2   -0.221034    0.696028    0.461150    11.00000   -1.20000
H23B  2   -0.170207    0.631962    0.520412    11.00000   -1.20000
AFIX   0
C24   1   -0.270708    0.561376    0.489465    11.00000    0.06248    0.04376 =
         0.07760   -0.00780    0.04618   -0.01191
AFIX  13
H24A  2   -0.289312    0.605336    0.518681    11.00000   -1.20000
AFIX   0
C25   1   -0.247879    0.446663    0.518787    11.00000    0.06955    0.05276 =
         0.05612   -0.00188    0.03717   -0.01901
AFIX  23
H25A  2   -0.211781    0.454878    0.560277    11.00000   -1.20000
H25B  2   -0.288109    0.407987    0.525451    11.00000   -1.20000
AFIX   0
C26   1   -0.328276    0.548264    0.424613    11.00000    0.04545    0.06452 =
         0.10269    0.01830    0.03542   -0.00423
AFIX  23
H26A  2   -0.343165    0.621422    0.405989    11.00000   -1.20000
H26B  2   -0.369168    0.510713    0.430680    11.00000   -1.20000
AFIX   0
H12B  2    0.044403    0.841559    0.448950    11.00000    0.04115
H12A  2   -0.006406    0.870689    0.492229    11.00000    0.04653
HKLF 4
REM  b in C2/c
REM R1 =  0.0439 for   3900 Fo > 4sig(Fo)  and  0.0489 for all   4412 data
REM    308 parameters refined using      0 restraints
END
WGHT      0.0630      2.6785
REM Highest difference peak  0.203,  deepest hole -0.264,  1-sigma level  0.065
Q1    1  -0.2640  0.5065  0.3802  11.00000  0.05    0.20
Q2    1  -0.3223  0.5331  0.3898  11.00000  0.05    0.20
Q3    1  -0.2032  0.5421  0.3969  11.00000  0.05    0.20
Q4    1  -0.2277  0.5409  0.3380  11.00000  0.05    0.20
Q5    1  -0.2494  0.6217  0.3694  11.00000  0.05    0.18
Q6    1  -0.1511  0.5837  0.423 (Sheldrick, 2008)7  11.00000  0.05    0.18
Q7    1   0.0130  0.6827  0.3230  11.00000  0.05    0.18
Q8    1   0.0106  0.8359  0.2684  11.00000  0.05    0.17
Q9    1  -0.1245  1.0966  0.3377  11.00000  0.05    0.17
Q10   1  -0.1153  0.5180  0.5631  11.00000  0.05    0.16
Q11   1  -0.3540  0.3616  0.4225  11.00000  0.05    0.16
Q12   1  -0.1737  0.4591  0.5827  11.00000  0.05    0.16
Q13   1  -0.3739  0.4695  0.4161  11.00000  0.05    0.16
Q14   1  -0.3421  0.6411  0.4296  11.00000  0.05    0.16
Q15   1   0.0943  0.8664  0.4484  11.00000  0.05    0.15
Q16   1  -0.0812  0.4677  0.5393  11.00000  0.05    0.15
Q17   1   0.1129  0.7937  0.4500  11.00000  0.05    0.15
Q18   1  -0.2978  0.4273  0.3941  11.00000  0.05    0.15
Q19   1  -0.0467  1.2423  0.2613  11.00000  0.05    0.15
Q20   1   0.0924  0.7058  0.4166  11.00000  0.05    0.15
;