##############################################################################
###                                                                        ###
###        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/  #
# cif/home.html                                                              #
#                                                                            #
# This file may be used for bona fide research purposes within the           #
# scientific community so long as proper attribution is given to the journal # 
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data_global
_audit_creation_method     'SHELXL97'
_journal_date_recd_electronic     2010-04-03
_journal_date_accepted     2010-04-07
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2010
_journal_volume     66
_journal_issue      5
_journal_page_first     o1081
_journal_page_last     o1081
_journal_paper_category     QO
_journal_coeditor_code     RK2199
_publ_contact_author_name
;
Mehmet Akkurt
;
_publ_contact_author_address
; Department of Physics
  Faculty of Arts and 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 extra 33106'
_publ_section_title
;
4-(5-Phenyl-1,2,4-triazolo[3,4-a]isoquinolin-3-yl)benzonitrile
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'F. Nawaz Khan' .
;
Organic and Medicinal Chemistry Research Laboratory,
Organic Chemistry Division, School of Advanced Sciences,
VIT University,
Vellore 632 014,
Tamil Nadu, India
;
    'P. Manivel' .
;
Organic and Medicinal Chemistry Research Laboratory,
Organic Chemistry Division, School of Advanced Sciences,
VIT University,
Vellore 632 014,
Tamil Nadu, India
;
    'K. Prabakaran' .
;
Organic and Medicinal Chemistry Research Laboratory,
Organic Chemistry Division, School of Advanced Sciences,
VIT University,
Vellore 632 014,
Tamil Nadu, India
;
    'Venkatesha R. Hathwar' .
;
Solid State and Structural Chemistry Unit,
Indian Institute of Science,
Bangalore 560 012, Karnataka,
India
;
    'Mehmet Akkurt' .
;
Department of Physics,
Faculty of Arts and Sciences,
Erciyes University,
38039 Kayseri,
Turkey
;
data_I
_chemical_name_systematic
;
;
_chemical_name_common     ?
_chemical_formula_moiety     'C23 H14 N4'
_chemical_formula_sum     'C23 H14 N4'
_chemical_formula_structural     ?
_chemical_formula_iupac     'C23 H14 N4'
_chemical_formula_weight     346.38
_chemical_melting_point     ?
_symmetry_cell_setting     'orthorhombic'
_symmetry_space_group_name_H-M     'P b c a'
_symmetry_space_group_name_Hall     '-P 2ac 2ab'
loop_
    _symmetry_equiv_pos_site_id
    _symmetry_equiv_pos_as_xyz
    1 x,y,z
    2 1/2-x,-y,1/2+z
    3 1/2+x,1/2-y,-z
    4 -x,1/2+y,1/2-z
    5 -x,-y,-z
    6 1/2+x,y,1/2-z
    7 1/2-x,1/2+y,z
    8 x,1/2-y,1/2+z
_cell_length_a     7.1614(3)
_cell_length_b     18.0957(7)
_cell_length_c     26.4021(9)
_cell_angle_alpha     90.0
_cell_angle_beta     90.0
_cell_angle_gamma     90.0
_cell_volume     3421.5(2)
_cell_formula_units_Z     8
_cell_measurement_reflns_used     1235
_cell_measurement_theta_min     1.61
_cell_measurement_theta_max     20.36
_cell_measurement_temperature     290(2)
_cell_special_details
;
 ?
;
_exptl_crystal_description     'block'
_exptl_crystal_colour     'colourless'
_exptl_crystal_size_max     0.25
_exptl_crystal_size_mid     0.21
_exptl_crystal_size_min     0.17
_exptl_crystal_size_rad     ?
_exptl_crystal_density_diffrn     1.345
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'Not Measured'
_exptl_crystal_F_000     1440
_exptl_absorpt_coefficient_mu     0.082
_exptl_absorpt_correction_type     'multi-scan'
_exptl_absorpt_process_details
                           '(CrysAlis Pro RED; Oxford Diffraction, 2009)'
_exptl_absorpt_correction_T_min     0.9586
_exptl_absorpt_correction_T_max     0.9862
_exptl_special_details
;
;
_diffrn_ambient_temperature     290(2)
_diffrn_radiation_type     'MoK\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator     'graphite'
_diffrn_measurement_device_type     'Oxford Xcalibur Eos (Nova) CCD detector'
_diffrn_measurement_method     'ω scans'
_diffrn_reflns_number     14977
_diffrn_reflns_av_R_equivalents     0.0702
_diffrn_reflns_av_sigmaI/netI     0.0892
_diffrn_reflns_theta_min     3.09
_diffrn_reflns_theta_max     25.50
_diffrn_reflns_theta_full     25.50
_diffrn_measured_fraction_theta_max     0.995
_diffrn_measured_fraction_theta_full     0.995
_diffrn_reflns_limit_h_min     -8
_diffrn_reflns_limit_h_max     7
_diffrn_reflns_limit_k_min     -21
_diffrn_reflns_limit_k_max     21
_diffrn_reflns_limit_l_min     -31
_diffrn_reflns_limit_l_max     31
_diffrn_reflns_reduction_process
;
 ?
;
_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     3164
_reflns_number_gt     1490
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     'Fsqd'
_refine_ls_matrix_type     'full'
_refine_ls_R_factor_all     0.1219
_refine_ls_R_factor_gt     0.0455
_refine_ls_wR_factor_gt     0.0877
_refine_ls_wR_factor_ref     0.1000
_refine_ls_goodness_of_fit_ref     0.812
_refine_ls_restrained_S_all     0.812
_refine_ls_number_reflns     3164
_refine_ls_number_parameters     244
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     'constr'
_refine_ls_weighting_scheme     'calc'
_refine_ls_weighting_details
                 'calc w=1/[σ²(Fo²)+(0.0413P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     'geom'
_atom_sites_solution_primary     'direct'
_atom_sites_solution_secondary     'difmap'
_refine_ls_shift/su_max     0.000
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.149
_refine_diff_density_min     -0.197
_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
    N N 0.0061 0.0033 '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'
    C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection
                            'CrysAlis Pro CCD (Oxford Diffraction, 2009)'
_computing_cell_refinement
                            'CrysAlis Pro CCD (Oxford Diffraction, 2009)'
_computing_data_reduction
                            'CrysAlis Pro RED (Oxford Diffraction, 2009)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics     'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material     'WinGX (Farrugia, 1999)'
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
    N N1 0.6627(2) 0.33099(9) 0.03366(6) 0.0370(4) Uani d . 1 . .
    N N2 0.5820(3) 0.22467(10) -0.00072(7) 0.0510(5) Uani d . 1 . .
    N N3 0.6063(2) 0.27481(11) -0.03950(7) 0.0495(5) Uani d . 1 . .
    N N4 0.5390(3) 0.08980(15) 0.27259(9) 0.0927(9) Uani d . 1 . .
    C C1 0.6539(3) 0.33812(13) -0.01851(8) 0.0395(5) Uani d . 1 . .
    C C2 0.6915(3) 0.40722(12) -0.04237(8) 0.0407(6) Uani d . 1 . .
    C C3 0.6888(3) 0.41638(14) -0.09495(8) 0.0490(6) Uani d . 1 . .
    H H3 0.6586 0.3766 -0.1157 0.059 Uiso calc R 1 . .
    C C4 0.7302(3) 0.48368(15) -0.11611(9) 0.0570(7) Uani d . 1 . .
    H H4 0.7297 0.4894 -0.1511 0.068 Uiso calc R 1 . .
    C C5 0.7728(3) 0.54308(14) -0.08507(9) 0.0581(7) Uani d . 1 . .
    H H5 0.8002 0.5887 -0.0996 0.070 Uiso calc R 1 . .
    C C6 0.7754(3) 0.53585(13) -0.03328(9) 0.0526(6) Uani d . 1 . .
    H H6 0.8030 0.5764 -0.0130 0.063 Uiso calc R 1 . .
    C C7 0.7364(3) 0.46741(12) -0.01110(8) 0.0416(6) Uani d . 1 . .
    C C8 0.7527(3) 0.45523(12) 0.04249(8) 0.0454(6) Uani d . 1 . .
    H H8 0.7853 0.4952 0.0628 0.054 Uiso calc R 1 . .
    C C9 0.7238(3) 0.38972(12) 0.06498(8) 0.0387(6) Uani d . 1 . .
    C C10 0.7671(3) 0.37673(11) 0.11909(8) 0.0374(5) Uani d . 1 . .
    C C11 0.8907(3) 0.32192(12) 0.13406(8) 0.0456(6) Uani d . 1 . .
    H H11 0.9426 0.2903 0.1101 0.055 Uiso calc R 1 . .
    C C12 0.9365(3) 0.31454(14) 0.18466(9) 0.0562(7) Uani d . 1 . .
    H H12 1.0180 0.2774 0.1948 0.067 Uiso calc R 1 . .
    C C13 0.8625(4) 0.36161(15) 0.22007(9) 0.0645(8) Uani d . 1 . .
    H H13 0.8935 0.3561 0.2541 0.077 Uiso calc R 1 . .
    C C14 0.7438(4) 0.41647(15) 0.20553(9) 0.0595(7) Uani d . 1 . .
    H H14 0.6960 0.4490 0.2295 0.071 Uiso calc R 1 . .
    C C15 0.6944(3) 0.42380(13) 0.15537(9) 0.0478(6) Uani d . 1 . .
    H H15 0.6114 0.4608 0.1458 0.057 Uiso calc R 1 . .
    C C16 0.6137(3) 0.25837(12) 0.04252(8) 0.0406(6) Uani d . 1 . .
    C C17 0.5906(3) 0.22246(12) 0.09194(8) 0.0403(5) Uani d . 1 . .
    C C18 0.6918(3) 0.15870(13) 0.10218(8) 0.0480(6) Uani d . 1 . .
    H H18 0.7701 0.1391 0.0775 0.058 Uiso calc R 1 . .
    C C19 0.6771(3) 0.12414(12) 0.14857(9) 0.0523(6) Uani d . 1 . .
    H H19 0.7474 0.0821 0.1554 0.063 Uiso calc R 1 . .
    C C20 0.5575(3) 0.15217(13) 0.18497(8) 0.0480(6) Uani d . 1 . .
    C C21 0.4514(3) 0.21414(13) 0.17476(8) 0.0524(6) Uani d . 1 . .
    H H21 0.3693 0.2324 0.1990 0.063 Uiso calc R 1 . .
    C C22 0.4678(3) 0.24882(13) 0.12834(8) 0.0503(6) Uani d . 1 . .
    H H22 0.3957 0.2903 0.1214 0.060 Uiso calc R 1 . .
    C C23 0.5459(3) 0.11720(15) 0.23405(10) 0.0629(8) Uani d . 1 . .
_geom_special_details
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix. The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry. An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes.
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    N1 C16 . 1.380(2) ?
    N1 C1 . 1.385(2) ?
    N1 C9 . 1.416(2) ?
    N2 C16 . 1.314(2) ?
    N2 N3 . 1.379(2) ?
    N3 C1 . 1.318(3) ?
    N4 C23 . 1.133(3) ?
    C1 C2 . 1.426(3) ?
    C2 C3 . 1.398(3) ?
    C2 C7 . 1.404(3) ?
    C3 C4 . 1.372(3) ?
    C3 H3 . 0.9300 ?
    C4 C5 . 1.386(3) ?
    C4 H4 . 0.9300 ?
    C5 C6 . 1.374(3) ?
    C5 H5 . 0.9300 ?
    C6 C7 . 1.398(3) ?
    C6 H6 . 0.9300 ?
    C7 C8 . 1.437(3) ?
    C8 C9 . 1.342(3) ?
    C8 H8 . 0.9300 ?
    C9 C10 . 1.481(3) ?
    C10 C15 . 1.384(3) ?
    C10 C11 . 1.387(3) ?
    C11 C12 . 1.382(3) ?
    C11 H11 . 0.9300 ?
    C12 C13 . 1.371(3) ?
    C12 H12 . 0.9300 ?
    C13 C14 . 1.362(3) ?
    C13 H13 . 0.9300 ?
    C14 C15 . 1.377(3) ?
    C14 H14 . 0.9300 ?
    C15 H15 . 0.9300 ?
    C16 C17 . 1.467(3) ?
    C17 C22 . 1.387(3) ?
    C17 C18 . 1.389(3) ?
    C18 C19 . 1.379(3) ?
    C18 H18 . 0.9300 ?
    C19 C20 . 1.384(3) ?
    C19 H19 . 0.9300 ?
    C20 C21 . 1.381(3) ?
    C20 C23 . 1.445(3) ?
    C21 C22 . 1.382(3) ?
    C21 H21 . 0.9300 ?
    C22 H22 . 0.9300 ?
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
    C16 N1 C1 . . 104.23(17) ?
    C16 N1 C9 . . 133.97(18) ?
    C1 N1 C9 . . 121.67(19) ?
    C16 N2 N3 . . 108.54(17) ?
    C1 N3 N2 . . 107.01(17) ?
    N3 C1 N1 . . 110.4(2) ?
    N3 C1 C2 . . 128.7(2) ?
    N1 C1 C2 . . 120.8(2) ?
    C3 C2 C7 . . 119.7(2) ?
    C3 C2 C1 . . 122.7(2) ?
    C7 C2 C1 . . 117.6(2) ?
    C4 C3 C2 . . 120.4(2) ?
    C4 C3 H3 . . 119.8 ?
    C2 C3 H3 . . 119.8 ?
    C3 C4 C5 . . 119.7(2) ?
    C3 C4 H4 . . 120.2 ?
    C5 C4 H4 . . 120.2 ?
    C6 C5 C4 . . 121.2(2) ?
    C6 C5 H5 . . 119.4 ?
    C4 C5 H5 . . 119.4 ?
    C5 C6 C7 . . 119.9(2) ?
    C5 C6 H6 . . 120.0 ?
    C7 C6 H6 . . 120.0 ?
    C6 C7 C2 . . 119.1(2) ?
    C6 C7 C8 . . 122.1(2) ?
    C2 C7 C8 . . 118.6(2) ?
    C9 C8 C7 . . 124.0(2) ?
    C9 C8 H8 . . 118.0 ?
    C7 C8 H8 . . 118.0 ?
    C8 C9 N1 . . 116.90(19) ?
    C8 C9 C10 . . 122.32(19) ?
    N1 C9 C10 . . 120.61(19) ?
    C15 C10 C11 . . 118.9(2) ?
    C15 C10 C9 . . 119.4(2) ?
    C11 C10 C9 . . 121.49(19) ?
    C12 C11 C10 . . 119.7(2) ?
    C12 C11 H11 . . 120.1 ?
    C10 C11 H11 . . 120.1 ?
    C13 C12 C11 . . 120.5(2) ?
    C13 C12 H12 . . 119.7 ?
    C11 C12 H12 . . 119.7 ?
    C14 C13 C12 . . 120.1(2) ?
    C14 C13 H13 . . 119.9 ?
    C12 C13 H13 . . 119.9 ?
    C13 C14 C15 . . 120.1(2) ?
    C13 C14 H14 . . 120.0 ?
    C15 C14 H14 . . 120.0 ?
    C14 C15 C10 . . 120.7(2) ?
    C14 C15 H15 . . 119.7 ?
    C10 C15 H15 . . 119.7 ?
    N2 C16 N1 . . 109.78(18) ?
    N2 C16 C17 . . 123.23(19) ?
    N1 C16 C17 . . 126.94(19) ?
    C22 C17 C18 . . 118.8(2) ?
    C22 C17 C16 . . 122.4(2) ?
    C18 C17 C16 . . 118.8(2) ?
    C19 C18 C17 . . 120.6(2) ?
    C19 C18 H18 . . 119.7 ?
    C17 C18 H18 . . 119.7 ?
    C18 C19 C20 . . 119.9(2) ?
    C18 C19 H19 . . 120.1 ?
    C20 C19 H19 . . 120.1 ?
    C21 C20 C19 . . 120.2(2) ?
    C21 C20 C23 . . 119.9(2) ?
    C19 C20 C23 . . 119.9(2) ?
    C20 C21 C22 . . 119.7(2) ?
    C20 C21 H21 . . 120.2 ?
    C22 C21 H21 . . 120.2 ?
    C21 C22 C17 . . 120.8(2) ?
    C21 C22 H22 . . 119.6 ?
    C17 C22 H22 . . 119.6 ?
    N4 C23 C20 . . 179.2(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
    C16 N2 N3 C1 . . . . 0.5(2) ?
    N2 N3 C1 N1 . . . . 0.3(2) ?
    N2 N3 C1 C2 . . . . -178.9(2) ?
    C16 N1 C1 N3 . . . . -0.9(2) ?
    C9 N1 C1 N3 . . . . 175.46(16) ?
    C16 N1 C1 C2 . . . . 178.40(18) ?
    C9 N1 C1 C2 . . . . -5.2(3) ?
    N3 C1 C2 C3 . . . . -2.5(3) ?
    N1 C1 C2 C3 . . . . 178.35(17) ?
    N3 C1 C2 C7 . . . . 178.8(2) ?
    N1 C1 C2 C7 . . . . -0.4(3) ?
    C7 C2 C3 C4 . . . . 0.2(3) ?
    C1 C2 C3 C4 . . . . -178.5(2) ?
    C2 C3 C4 C5 . . . . -0.8(3) ?
    C3 C4 C5 C6 . . . . 0.4(3) ?
    C4 C5 C6 C7 . . . . 0.7(3) ?
    C5 C6 C7 C2 . . . . -1.2(3) ?
    C5 C6 C7 C8 . . . . 174.57(19) ?
    C3 C2 C7 C6 . . . . 0.8(3) ?
    C1 C2 C7 C6 . . . . 179.55(19) ?
    C3 C2 C7 C8 . . . . -175.16(18) ?
    C1 C2 C7 C8 . . . . 3.6(3) ?
    C6 C7 C8 C9 . . . . -177.2(2) ?
    C2 C7 C8 C9 . . . . -1.5(3) ?
    C7 C8 C9 N1 . . . . -3.9(3) ?
    C7 C8 C9 C10 . . . . 171.32(18) ?
    C16 N1 C9 C8 . . . . -177.6(2) ?
    C1 N1 C9 C8 . . . . 7.3(3) ?
    C16 N1 C9 C10 . . . . 7.0(3) ?
    C1 N1 C9 C10 . . . . -168.06(17) ?
    C8 C9 C10 C15 . . . . 53.1(3) ?
    N1 C9 C10 C15 . . . . -131.8(2) ?
    C8 C9 C10 C11 . . . . -121.8(2) ?
    N1 C9 C10 C11 . . . . 53.2(3) ?
    C15 C10 C11 C12 . . . . 1.0(3) ?
    C9 C10 C11 C12 . . . . 176.0(2) ?
    C10 C11 C12 C13 . . . . -0.9(3) ?
    C11 C12 C13 C14 . . . . -0.4(4) ?
    C12 C13 C14 C15 . . . . 1.4(4) ?
    C13 C14 C15 C10 . . . . -1.3(4) ?
    C11 C10 C15 C14 . . . . 0.0(3) ?
    C9 C10 C15 C14 . . . . -175.0(2) ?
    N3 N2 C16 N1 . . . . -1.0(2) ?
    N3 N2 C16 C17 . . . . 176.63(18) ?
    C1 N1 C16 N2 . . . . 1.2(2) ?
    C9 N1 C16 N2 . . . . -174.51(19) ?
    C1 N1 C16 C17 . . . . -176.38(19) ?
    C9 N1 C16 C17 . . . . 7.9(4) ?
    N2 C16 C17 C22 . . . . -120.5(2) ?
    N1 C16 C17 C22 . . . . 56.7(3) ?
    N2 C16 C17 C18 . . . . 57.8(3) ?
    N1 C16 C17 C18 . . . . -125.0(2) ?
    C22 C17 C18 C19 . . . . -3.0(3) ?
    C16 C17 C18 C19 . . . . 178.6(2) ?
    C17 C18 C19 C20 . . . . 1.4(3) ?
    C18 C19 C20 C21 . . . . 0.7(3) ?
    C18 C19 C20 C23 . . . . -178.3(2) ?
    C19 C20 C21 C22 . . . . -1.2(3) ?
    C23 C20 C21 C22 . . . . 177.8(2) ?
    C20 C21 C22 C17 . . . . -0.4(3) ?
    C18 C17 C22 C21 . . . . 2.5(3) ?
    C16 C17 C22 C21 . . . . -179.2(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 H11 N3 3_555 0.93 2.50 3.418(3) 170 y
