##############################################################################
###                                                                        ###
###        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 2.1.    #
#                                                                            #
# 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/  #
# cif/home.html                                                              #
#                                                                            #
#            Copyright International Union of Crystallography                #
#                                                                            #
##############################################################################
                                             
data_global
_audit_creation_method     'SHELXL-97'
_journal_date_recd_electronic     2005-01-21
_journal_date_accepted     2005-03-14
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2005
_journal_volume     61
_journal_issue      4
_journal_page_first     o1043
_journal_page_last     o1045
_journal_paper_category     EO
_publ_contact_author_name     'Qing-min Wang'
_publ_contact_author_address
;
State Key Laboratory and Institute of Elemento-Organic Chemistry
Nankai University
Tianjin 300071
Peoples' Republic of China
;
_publ_contact_author_email     shangjian@mail.nankai.edu.cn
_publ_contact_author_fax     ?
_publ_contact_author_phone     ?
_publ_section_title
;
1-tert-Butyl-2-(4-ethylbenzoyl)-1-(2-mercapto-3,5-dimethylbenzoyl)hydrazine
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Shang, Jian' .
;
State Key Laboratory and Institute of Elemento-Organic Chemistry
Nankai University
Tianjin 300071
People's Republic of China
and
Chemistry and Biology College
Yantai University
Yantai 264005
Shandong Province
People's Republic of China
;
    'Wang, Qing-Min' .
;
State Key Laboratory and Institute of Elemento-Organic Chemistry
Nankai University
Tianjin 300071
People's Republic of China
;
    'Huang, Run-Qiu' .
;
State Key Laboratory and Institute of Elemento-Organic Chemistry
Nankai University
Tianjin 300071
People's Republic of China
;
    'Chen, Li' .
;
State Key Laboratory and Institute of Elemento-Organic Chemistry
Nankai University
Tianjin 300071
People's Republic of China
;
    'Song, Hai-Bin' .
;
State Key Laboratory and Institute of Elemento-Organic Chemistry
Nankai University
Tianjin 300071
People's Republic of China
;
    'Mao, Chun-Hui' .
;
State Key Laboratory and Institute of Elemento-Organic Chemistry
Nankai University
Tianjin 300071
People's Republic of China
;
data_I
_chemical_name_systematic
;
1-tert-Butyl-2-(4-ethylbenzoyl)-1-(2-mercapto-3,5-dimethylbenzoyl)hydrazine
;
_chemical_name_common     ?
_chemical_formula_moiety     'C22 H28 N2 O2 S'
_chemical_formula_sum     'C22 H28 N2 O2 S'
_chemical_formula_iupac     'C22 H28 N2 O2 S'
_chemical_formula_weight     384.52
_chemical_melting_point     ?
_symmetry_cell_setting     monoclinic
_symmetry_space_group_name_H-M     'P 21/n'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x+1/2, y+1/2, -z+1/2'
    '-x, -y, -z'
    'x-1/2, -y-1/2, z-1/2'
_cell_length_a     11.656(3)
_cell_length_b     9.960(3)
_cell_length_c     18.796(5)
_cell_angle_alpha     90.00
_cell_angle_beta     97.776(5)
_cell_angle_gamma     90.00
_cell_volume     2162.1(10)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     1021
_cell_measurement_theta_min     3.00
_cell_measurement_theta_max     21.59
_cell_measurement_temperature     293(2)
_exptl_crystal_description     granular
_exptl_crystal_colour     colourless
_exptl_crystal_size_max     0.30
_exptl_crystal_size_mid     0.24
_exptl_crystal_size_min     0.18
_exptl_crystal_density_diffrn     1.181
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     824
_exptl_absorpt_coefficient_mu     0.168
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Bruker, 1997)'
_exptl_absorpt_correction_T_min     0.938
_exptl_absorpt_correction_T_max     0.970
_exptl_special_details
;
;
_diffrn_ambient_temperature     293(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Bruker SMART CCD area-detector'
_diffrn_measurement_method     'φ and ω'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     12135
_diffrn_reflns_av_R_equivalents     0.0570
_diffrn_reflns_av_sigmaI/netI     0.0729
_diffrn_reflns_theta_min     2.20
_diffrn_reflns_theta_max     26.44
_diffrn_reflns_theta_full     26.44
_diffrn_measured_fraction_theta_max     0.996
_diffrn_measured_fraction_theta_full     0.996
_diffrn_reflns_limit_h_min     -14
_diffrn_reflns_limit_h_max     14
_diffrn_reflns_limit_k_min     -12
_diffrn_reflns_limit_k_max     4
_diffrn_reflns_limit_l_min     -23
_diffrn_reflns_limit_l_max     23
_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 > 2sigma(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     4433
_reflns_number_gt     2103
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.1437
_refine_ls_R_factor_gt     0.0595
_refine_ls_wR_factor_gt     0.1418
_refine_ls_wR_factor_ref     0.1759
_refine_ls_goodness_of_fit_ref     0.990
_refine_ls_restrained_S_all     0.997
_refine_ls_number_reflns     4433
_refine_ls_number_parameters     254
_refine_ls_number_restraints     2
_refine_ls_hydrogen_treatment     mixed
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
      'calc w = 1/[σ²(Fo²)+(0.083P)²+0.0808P] where P = (Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.001
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.411
_refine_diff_density_min     -0.267
_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'
_computing_data_collection     'SMART (Bruker, 1998)'
_computing_cell_refinement     'SMART'
_computing_data_reduction     'SAINT (Bruker, 1999)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics     'SHELXTL (Bruker, 1999)'
_computing_publication_material     'SHELXTL'
loop_
    _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
    _atom_site_type_symbol
    S1 0.43437(8) 0.50344(10) 0.21838(4) 0.0717(3) Uani d . 1 . . S
    H1 0.4146 0.4200 0.1880 0.108 Uiso d R 1 . . H
    O1 0.21414(16) 0.3035(2) 0.23290(10) 0.0575(6) Uani d . 1 . . O
    O2 0.0933(2) 0.4731(2) 0.41760(11) 0.0720(7) Uani d . 1 . . O
    N1 0.1483(2) 0.4875(2) 0.28455(11) 0.0467(6) Uani d . 1 . . N
    N2 0.1754(2) 0.5877(3) 0.33535(12) 0.0478(6) Uani d D 1 . . N
    H2 0.206(2) 0.6628(18) 0.3231(14) 0.067(10) Uiso d D 1 . . H
    C1 0.2287(2) 0.3927(3) 0.27809(15) 0.0481(7) Uani d . 1 . . C
    C2 0.3404(2) 0.3997(3) 0.32907(15) 0.0497(7) Uani d . 1 . . C
    C3 0.4413(3) 0.4426(3) 0.30521(16) 0.0571(8) Uani d . 1 . . C
    C4 0.5470(3) 0.4357(4) 0.34899(19) 0.0668(9) Uani d . 1 . . C
    C5 0.5484(3) 0.3821(4) 0.41679(19) 0.0746(10) Uani d . 1 . . C
    H5 0.6188 0.3758 0.4465 0.090 Uiso calc R 1 . . H
    C6 0.4488(3) 0.3371(3) 0.44259(16) 0.0662(9) Uani d . 1 . . C
    C7 0.3447(3) 0.3473(3) 0.39758(16) 0.0591(9) Uani d . 1 . . C
    H7 0.2768 0.3186 0.4137 0.071 Uiso calc R 1 . . H
    C8 0.6583(3) 0.4822(5) 0.3237(2) 0.1029(14) Uani d . 1 . . C
    H8A 0.7187 0.4861 0.3638 0.154 Uiso calc R 1 . . H
    H8B 0.6470 0.5697 0.3025 0.154 Uiso calc R 1 . . H
    H8C 0.6798 0.4202 0.2887 0.154 Uiso calc R 1 . . H
    C9 0.4552(4) 0.2751(4) 0.51625(18) 0.0947(13) Uani d . 1 . . C
    H9A 0.4721 0.1810 0.5134 0.142 Uiso calc R 1 . . H
    H9B 0.3824 0.2866 0.5340 0.142 Uiso calc R 1 . . H
    H9C 0.5153 0.3181 0.5483 0.142 Uiso calc R 1 . . H
    C10 0.0323(2) 0.4921(3) 0.23757(15) 0.0516(8) Uani d . 1 . . C
    C11 -0.0310(3) 0.3610(4) 0.24578(19) 0.0747(10) Uani d . 1 . . C
    H11A 0.0106 0.2885 0.2273 0.112 Uiso calc R 1 . . H
    H11B -0.1076 0.3660 0.2196 0.112 Uiso calc R 1 . . H
    H11C -0.0362 0.3454 0.2957 0.112 Uiso calc R 1 . . H
    C12 0.0532(3) 0.5152(4) 0.16048(16) 0.0762(10) Uani d . 1 . . C
    H12A 0.0992 0.5946 0.1580 0.114 Uiso calc R 1 . . H
    H12B -0.0197 0.5263 0.1305 0.114 Uiso calc R 1 . . H
    H12C 0.0932 0.4394 0.1442 0.114 Uiso calc R 1 . . H
    C13 -0.0387(3) 0.6078(4) 0.26055(19) 0.0819(11) Uani d . 1 . . C
    H13A -0.0538 0.5935 0.3089 0.123 Uiso calc R 1 . . H
    H13B -0.1108 0.6132 0.2292 0.123 Uiso calc R 1 . . H
    H13C 0.0033 0.6902 0.2581 0.123 Uiso calc R 1 . . H
    C14 0.1402(2) 0.5754(3) 0.40142(15) 0.0519(8) Uani d . 1 . . C
    C15 0.1607(2) 0.6919(3) 0.45014(13) 0.0467(7) Uani d . 1 . . C
    C16 0.2196(3) 0.8064(3) 0.43483(16) 0.0631(9) Uani d . 1 . . C
    H16 0.2505 0.8122 0.3918 0.076 Uiso calc R 1 . . H
    C17 0.2331(3) 0.9117(4) 0.48231(16) 0.0739(10) Uani d . 1 . . C
    H17 0.2731 0.9876 0.4707 0.089 Uiso calc R 1 . . H
    C18 0.1891(3) 0.9079(4) 0.54654(16) 0.0683(10) Uani d . 1 . . C
    C19 0.1303(3) 0.7942(4) 0.56147(16) 0.0751(10) Uani d . 1 . . C
    H19 0.0992 0.7891 0.6044 0.090 Uiso calc R 1 . . H
    C20 0.1162(3) 0.6875(4) 0.51452(16) 0.0647(9) Uani d . 1 . . C
    H20 0.0763 0.6116 0.5263 0.078 Uiso calc R 1 . . H
    C21 0.2038(4) 1.0247(5) 0.59777(19) 0.0969(13) Uani d D 1 . . C
    H21A 0.1882 0.9951 0.6447 0.116 Uiso calc R 1 . . H
    H21B 0.2834 1.0553 0.6026 0.116 Uiso calc R 1 . . H
    C22 0.1272(4) 1.1365(5) 0.5741(3) 0.138(2) Uani d D 1 . . C
    H22A 0.1376 1.1614 0.5261 0.207 Uiso calc R 1 . . H
    H22B 0.1453 1.2117 0.6056 0.207 Uiso calc R 1 . . H
    H22C 0.0482 1.1101 0.5752 0.207 Uiso calc R 1 . . H
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds 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 C3 . 1.733(3) ?
    S1 H1 . 1.0 ?
    O1 C1 . 1.225(3) ?
    O2 C14 . 1.215(3) ?
    N1 C1 . 1.347(3) yes
    N1 N2 . 1.388(3) yes
    N1 C10 . 1.512(4) ?
    N2 C14 . 1.365(3) yes
    N2 H2 . 0.870(10)
                    ?
    C1 C2 . 1.510(4) ?
    C2 C3 . 1.383(4) ?
    C2 C7 . 1.384(4) ?
    C3 C4 . 1.388(4) ?
    C4 C5 . 1.380(4) ?
    C4 C8 . 1.513(5) ?
    C5 C6 . 1.391(5) ?
    C5 H5 . 0.9300 ?
    C6 C7 . 1.386(4) ?
    C6 C9 . 1.509(5) ?
    C7 H7 . 0.9300 ?
    C8 H8A . 0.9600 ?
    C8 H8B . 0.9600 ?
    C8 H8C . 0.9600 ?
    C9 H9A . 0.9600 ?
    C9 H9B . 0.9600 ?
    C9 H9C . 0.9600 ?
    C10 C13 . 1.516(4) ?
    C10 C11 . 1.519(4) ?
    C10 C12 . 1.519(4) ?
    C11 H11A . 0.9600 ?
    C11 H11B . 0.9600 ?
    C11 H11C . 0.9600 ?
    C12 H12A . 0.9600 ?
    C12 H12B . 0.9600 ?
    C12 H12C . 0.9600 ?
    C13 H13A . 0.9600 ?
    C13 H13B . 0.9600 ?
    C13 H13C . 0.9600 ?
    C14 C15 . 1.477(4) ?
    C15 C20 . 1.380(4) ?
    C15 C16 . 1.381(4) ?
    C16 C17 . 1.372(4) ?
    C16 H16 . 0.9300 ?
    C17 C18 . 1.374(4) ?
    C17 H17 . 0.9300 ?
    C18 C19 . 1.372(5) ?
    C18 C21 . 1.505(5) ?
    C19 C20 . 1.377(4) ?
    C19 H19 . 0.9300 ?
    C20 H20 . 0.9300 ?
    C21 C22 . 1.458(5) ?
    C21 H21A . 0.9700 ?
    C21 H21B . 0.9700 ?
    C22 H22A . 0.9600 ?
    C22 H22B . 0.9600 ?
    C22 H22C . 0.9600 ?
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
    C3 S1 H1 . . 102.8 ?
    C1 N1 N2 . . 118.0(2) ?
    C1 N1 C10 . . 123.1(2) ?
    N2 N1 C10 . . 118.8(2) ?
    C14 N2 N1 . . 119.6(2) ?
    C14 N2 H2 . . 120.0(19) ?
    N1 N2 H2 . . 119.9(19) ?
    O1 C1 N1 . . 122.6(3) ?
    O1 C1 C2 . . 120.0(3) ?
    N1 C1 C2 . . 117.5(3) ?
    C3 C2 C7 . . 119.5(3) ?
    C3 C2 C1 . . 120.5(2) ?
    C7 C2 C1 . . 119.6(3) ?
    C2 C3 C4 . . 121.2(3) ?
    C2 C3 S1 . . 118.7(2) ?
    C4 C3 S1 . . 120.0(2) ?
    C5 C4 C3 . . 117.7(3) ?
    C5 C4 C8 . . 120.4(3) ?
    C3 C4 C8 . . 121.9(3) ?
    C4 C5 C6 . . 122.7(3) ?
    C4 C5 H5 . . 118.6 ?
    C6 C5 H5 . . 118.6 ?
    C7 C6 C5 . . 117.8(3) ?
    C7 C6 C9 . . 121.4(3) ?
    C5 C6 C9 . . 120.8(3) ?
    C2 C7 C6 . . 121.0(3) ?
    C2 C7 H7 . . 119.5 ?
    C6 C7 H7 . . 119.5 ?
    C4 C8 H8A . . 109.5 ?
    C4 C8 H8B . . 109.5 ?
    H8A C8 H8B . . 109.5 ?
    C4 C8 H8C . . 109.5 ?
    H8A C8 H8C . . 109.5 ?
    H8B C8 H8C . . 109.5 ?
    C6 C9 H9A . . 109.5 ?
    C6 C9 H9B . . 109.5 ?
    H9A C9 H9B . . 109.5 ?
    C6 C9 H9C . . 109.5 ?
    H9A C9 H9C . . 109.5 ?
    H9B C9 H9C . . 109.5 ?
    N1 C10 C13 . . 109.7(2) ?
    N1 C10 C11 . . 108.8(2) ?
    C13 C10 C11 . . 109.5(3) ?
    N1 C10 C12 . . 108.4(2) ?
    C13 C10 C12 . . 108.7(3) ?
    C11 C10 C12 . . 111.7(3) ?
    C10 C11 H11A . . 109.5 ?
    C10 C11 H11B . . 109.5 ?
    H11A C11 H11B . . 109.5 ?
    C10 C11 H11C . . 109.5 ?
    H11A C11 H11C . . 109.5 ?
    H11B C11 H11C . . 109.5 ?
    C10 C12 H12A . . 109.5 ?
    C10 C12 H12B . . 109.5 ?
    H12A C12 H12B . . 109.5 ?
    C10 C12 H12C . . 109.5 ?
    H12A C12 H12C . . 109.5 ?
    H12B C12 H12C . . 109.5 ?
    C10 C13 H13A . . 109.5 ?
    C10 C13 H13B . . 109.5 ?
    H13A C13 H13B . . 109.5 ?
    C10 C13 H13C . . 109.5 ?
    H13A C13 H13C . . 109.5 ?
    H13B C13 H13C . . 109.5 ?
    O2 C14 N2 . . 120.2(3) ?
    O2 C14 C15 . . 123.0(3) ?
    N2 C14 C15 . . 116.8(3) ?
    C20 C15 C16 . . 117.7(3) ?
    C20 C15 C14 . . 118.0(3) ?
    C16 C15 C14 . . 124.2(2) ?
    C17 C16 C15 . . 120.8(3) ?
    C17 C16 H16 . . 119.6 ?
    C15 C16 H16 . . 119.6 ?
    C16 C17 C18 . . 121.8(3) ?
    C16 C17 H17 . . 119.1 ?
    C18 C17 H17 . . 119.1 ?
    C19 C18 C17 . . 117.3(3) ?
    C19 C18 C21 . . 121.6(3) ?
    C17 C18 C21 . . 121.2(4) ?
    C18 C19 C20 . . 121.7(3) ?
    C18 C19 H19 . . 119.1 ?
    C20 C19 H19 . . 119.1 ?
    C19 C20 C15 . . 120.7(3) ?
    C19 C20 H20 . . 119.6 ?
    C15 C20 H20 . . 119.6 ?
    C22 C21 C18 . . 112.6(3) ?
    C22 C21 H21A . . 109.1 ?
    C18 C21 H21A . . 109.1 ?
    C22 C21 H21B . . 109.1 ?
    C18 C21 H21B . . 109.1 ?
    H21A C21 H21B . . 107.8 ?
    C21 C22 H22A . . 109.5 ?
    C21 C22 H22B . . 109.5 ?
    H22A C22 H22B . . 109.5 ?
    C21 C22 H22C . . 109.5 ?
    H22A C22 H22C . . 109.5 ?
    H22B C22 H22C . . 109.5 ?
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
    C1 N1 N2 C14 . . . . -96.5(3) yes
    C10 N1 N2 C14 . . . . 85.6(3) ?
    N2 N1 C1 O1 . . . . -177.1(2) yes
    C10 N1 C1 O1 . . . . 0.7(4) ?
    N2 N1 C1 C2 . . . . 2.6(3) ?
    C10 N1 C1 C2 . . . . -179.5(2) ?
    O1 C1 C2 C3 . . . . 73.7(4) yes
    N1 C1 C2 C3 . . . . -106.1(3) ?
    O1 C1 C2 C7 . . . . -98.4(3) ?
    N1 C1 C2 C7 . . . . 81.9(3) ?
    C7 C2 C3 C4 . . . . -0.7(5) ?
    C1 C2 C3 C4 . . . . -172.8(3) ?
    C7 C2 C3 S1 . . . . 178.2(2) ?
    C1 C2 C3 S1 . . . . 6.2(4) ?
    C2 C3 C4 C5 . . . . 1.2(5) ?
    S1 C3 C4 C5 . . . . -177.8(3) ?
    C2 C3 C4 C8 . . . . 180.0(3) ?
    S1 C3 C4 C8 . . . . 1.0(5) ?
    C3 C4 C5 C6 . . . . -0.8(5) ?
    C8 C4 C5 C6 . . . . -179.6(3) ?
    C4 C5 C6 C7 . . . . 0.0(5) ?
    C4 C5 C6 C9 . . . . 178.0(3) ?
    C3 C2 C7 C6 . . . . -0.1(5) ?
    C1 C2 C7 C6 . . . . 172.0(3) ?
    C5 C6 C7 C2 . . . . 0.5(5) ?
    C9 C6 C7 C2 . . . . -177.5(3) ?
    C1 N1 C10 C13 . . . . 178.0(3) ?
    N2 N1 C10 C13 . . . . -4.1(3) ?
    C1 N1 C10 C11 . . . . 58.3(3) ?
    N2 N1 C10 C11 . . . . -123.8(3) ?
    C1 N1 C10 C12 . . . . -63.4(3) ?
    N2 N1 C10 C12 . . . . 114.5(3) ?
    N1 N2 C14 O2 . . . . 5.6(4) yes
    N1 N2 C14 C15 . . . . -173.5(2) ?
    O2 C14 C15 C20 . . . . -5.2(4) ?
    N2 C14 C15 C20 . . . . 173.9(3) ?
    O2 C14 C15 C16 . . . . 176.2(3) yes
    N2 C14 C15 C16 . . . . -4.7(4) ?
    C20 C15 C16 C17 . . . . 0.0(5) ?
    C14 C15 C16 C17 . . . . 178.6(3) ?
    C15 C16 C17 C18 . . . . 0.0(6) ?
    C16 C17 C18 C19 . . . . -0.3(5) ?
    C16 C17 C18 C21 . . . . -179.5(3) ?
    C17 C18 C19 C20 . . . . 0.4(5) ?
    C21 C18 C19 C20 . . . . 179.6(3) ?
    C18 C19 C20 C15 . . . . -0.4(5) ?
    C16 C15 C20 C19 . . . . 0.2(5) ?
    C14 C15 C20 C19 . . . . -178.6(3) ?
    C19 C18 C21 C22 . . . . -103.9(5) ?
    C17 C18 C21 C22 . . . . 75.2(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
    N2 H2 O1 2 0.870(10)
                       2.053(13) 2.893(3) 162(3)
    C16 H16 O1 2 0.93 2.44 3.346(3) 166
    C20 H20 O2 3_566 0.93 2.51 3.315(4) 145
