##############################################################################
###                                                                        ###
###        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 # 
# article from which it was obtained.                                        #
#                                                                            #
##############################################################################
                                             
data_global
_audit_creation_method     'PLATON <TABLE ACC> option'
_journal_date_recd_electronic     2010-10-03
_journal_date_accepted     2010-10-05
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2010
_journal_volume     66
_journal_issue     11
_journal_page_first     o2776
_journal_page_last     o2776
_journal_paper_category     QO
_journal_coeditor_code     HG2722
_publ_contact_author_name     'A. Thiruvalluvar'
_publ_contact_author_address
;
PG Research Department of Physics
Rajah Serfoji Government College (Autonomous)
Thanjavur-613 005
Tamil Nadu
India
;
_publ_contact_author_email     'thiruvalluvar.a@gmail.com'
_publ_contact_author_fax     'none'
_publ_contact_author_phone     '91 4362 255490'
_publ_section_title
;
1-(3,5-Dimethylphenyl)-4,5-dimethyl-2-phenyl-1H-imidazole hemihydrate
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Gayathri, P.' ?
;
PG Research Department of Physics,
Rajah Serfoji Government College (Autonomous),
Thanjavur 613 005,
Tamilnadu,
India
;
    'Thiruvalluvar, A.' ?
;
PG Research Department of Physics,
Rajah Serfoji Government College (Autonomous),
Thanjavur 613 005,
Tamilnadu,
India
;
    'Srinivasan, N.' ?
;
Department of Chemistry,
Annamalai University,
Annamalai Nagar 608 002,
Tamilnadu,
India
;
    'Jayabharathi, J.' ?
;
Department of Chemistry,
Annamalai University,
Annamalai Nagar 608 002,
Tamilnadu,
India
;
    'Butcher, R. J.' ?
;
Department of Chemistry,
Howard University,
525 College Street NW,
Washington, DC 20059,
USA
;
data_I
_chemical_name_systematic
;
1-(3,5-Dimethylphenyl)-4,5-dimethyl-2-phenyl-1H-imidazole hemihydrate
;
_chemical_name_common     1H-imidazole
_chemical_formula_moiety     'C19 H20 N2, 0.5(H2 O)'
_chemical_formula_sum     'C19 H21 N2 O0.5'
_chemical_formula_structural     ?
_chemical_formula_iupac     'C19 H20 N2, 0.5H2 O'
_chemical_formula_weight     285.38
_chemical_melting_point     415
_symmetry_cell_setting     orthorhombic
_symmetry_space_group_name_H-M     'P b c n'
_symmetry_space_group_name_Hall     '-P 2n 2ab'
loop_
    _symmetry_equiv_pos_site_id
    _symmetry_equiv_pos_as_xyz
    1 x,y,z
    2 1/2-x,1/2-y,1/2+z
    3 1/2+x,1/2-y,-z
    4 -x,y,1/2-z
    5 -x,-y,-z
    6 1/2+x,1/2+y,1/2-z
    7 1/2-x,1/2+y,z
    8 x,-y,1/2+z
_cell_length_a     16.7611(2)
_cell_length_b     11.5467(2)
_cell_length_c     16.6563(2)
_cell_angle_alpha     90
_cell_angle_beta     90
_cell_angle_gamma     90
_cell_volume     3223.58(8)
_cell_formula_units_Z     8
_cell_measurement_reflns_used     5434
_cell_measurement_theta_min     5.1671
_cell_measurement_theta_max     28.5319
_cell_measurement_temperature     123(2)
_cell_special_details
;
;
_exptl_crystal_description     'prism '
_exptl_crystal_colour     'colourless'
_exptl_crystal_size_max     0.47
_exptl_crystal_size_mid     0.38
_exptl_crystal_size_min     0.18
_exptl_crystal_size_rad     ?
_exptl_crystal_density_diffrn     1.176
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'Not Measured'
_exptl_crystal_F_000     1224
_exptl_absorpt_coefficient_mu     0.551
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
(CrysAlis Pro; Oxford Diffraction, 2010)
;
_exptl_absorpt_correction_T_min     0.81835
_exptl_absorpt_correction_T_max     1.00000
_exptl_special_details
;
;
_diffrn_ambient_temperature     123(2)
_diffrn_radiation_type     'CuK\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_source     'Enhance (Cu) X-ray Source'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Oxford Diffraction Xcalibur Ruby Gemini'
_diffrn_measurement_method     'ω scans'
_diffrn_detector_area_resol_mean     10.5081
_diffrn_reflns_number     7791
_diffrn_reflns_av_R_equivalents     0.0204
_diffrn_reflns_av_sigmaI/netI     0.0176
_diffrn_reflns_theta_min     5.31
_diffrn_reflns_theta_max     74.17
_diffrn_reflns_theta_full     67.50
_diffrn_measured_fraction_theta_max     0.971
_diffrn_measured_fraction_theta_full     0.998
_diffrn_reflns_limit_h_min     -20
_diffrn_reflns_limit_h_max     20
_diffrn_reflns_limit_k_min     -13
_diffrn_reflns_limit_k_max     8
_diffrn_reflns_limit_l_min     -20
_diffrn_reflns_limit_l_max     18
_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 >
2σ(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     3193
_reflns_number_gt     2630
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0717
_refine_ls_R_factor_gt     0.0621
_refine_ls_wR_factor_gt     0.1640
_refine_ls_wR_factor_ref     0.1714
_refine_ls_goodness_of_fit_ref     1.081
_refine_ls_restrained_S_all     1.081
_refine_ls_number_reflns     3193
_refine_ls_number_parameters     203
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     mixed
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0758P)²+2.1555P] 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     0.001
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.561
_refine_diff_density_min     -0.333
_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
    O O 0.0492 0.0322 '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'
    H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'CrysAlis Pro (Oxford Diffraction, 2010)'
_computing_cell_refinement     'CrysAlis Pro (Oxford Diffraction, 2010)'
_computing_data_reduction     'CrysAlis Pro (Oxford Diffraction, 2010)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics     'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material     'PLATON (Spek, 2009)'
loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_thermal_displace_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    N N1 0.06312(10) 0.58209(13) 0.08298(9) 0.0337(5) Uani d . 1.000
    N N3 0.02135(14) 0.41115(14) 0.12586(9) 0.0486(6) Uani d . 1.000
    C C2 0.00259(13) 0.52288(16) 0.11985(10) 0.0373(6) Uani d . 1.000
    C C4 0.09630(17) 0.39935(18) 0.09289(12) 0.0478(7) Uani d . 1.000
    C C5 0.12333(13) 0.50362(17) 0.06558(11) 0.0405(6) Uani d . 1.000
    C C11 0.07375(11) 0.70592(16) 0.07891(12) 0.0320(5) Uani d . 1.000
    C C12 0.07941(11) 0.75929(17) 0.00507(13) 0.0366(6) Uani d . 1.000
    C C13 0.09222(12) 0.87905(18) 0.00254(15) 0.0457(7) Uani d . 1.000
    C C14 0.09830(12) 0.93880(18) 0.07557(17) 0.0513(8) Uani d . 1.000
    C C15 0.09275(11) 0.88545(18) 0.14936(15) 0.0437(7) Uani d . 1.000
    C C16 0.08061(11) 0.76691(17) 0.15073(13) 0.0378(6) Uani d . 1.000
    C C17 0.09981(16) 0.9395(2) -0.07700(17) 0.0618(9) Uani d . 1.000
    C C18 0.10108(15) 0.9525(2) 0.22687(18) 0.0622(9) Uani d . 1.000
    C C21 -0.07307(12) 0.57105(19) 0.14706(11) 0.0394(6) Uani d . 1.000
    C C22 -0.10598(12) 0.67293(19) 0.11567(12) 0.0410(6) Uani d . 1.000
    C C23 -0.17918(13) 0.7120(3) 0.14236(13) 0.0529(8) Uani d . 1.000
    C C24 -0.22085(14) 0.6511(3) 0.20103(14) 0.0654(11) Uani d . 1.000
    C C25 -0.18898(15) 0.5512(3) 0.23230(14) 0.0682(12) Uani d . 1.000
    C C26 -0.11644(14) 0.5112(2) 0.20583(13) 0.0540(8) Uani d . 1.000
    C C41 0.1384(2) 0.2843(2) 0.09236(15) 0.0750(12) Uani d . 1.000
    C C51 0.19881(14) 0.5369(2) 0.02610(16) 0.0526(8) Uani d . 1.000
    O O1W 0.00000 0.2332(2) 0.25000 0.126(2) Uani d S 1.000
    H H12 0.07471 0.71571 -0.04308 0.0439 Uiso calc R 1.000
    H H14 0.10666 1.02015 0.07411 0.0616 Uiso calc R 1.000
    H H16 0.07696 0.72722 0.20056 0.0453 Uiso calc R 1.000
    H H17A 0.06867 0.89766 -0.11750 0.0927 Uiso calc R 1.000
    H H17B 0.07968 1.01885 -0.07221 0.0927 Uiso calc R 1.000
    H H17C 0.15601 0.94126 -0.09315 0.0927 Uiso calc R 1.000
    H H18A 0.08520 1.03316 0.21803 0.0933 Uiso calc R 1.000
    H H18B 0.06672 0.91783 0.26797 0.0933 Uiso calc R 1.000
    H H18C 0.15672 0.94989 0.24485 0.0933 Uiso calc R 1.000
    H H22 -0.07782 0.71534 0.07585 0.0492 Uiso calc R 1.000
    H H23 -0.20127 0.78087 0.12053 0.0635 Uiso calc R 1.000
    H H24 -0.27110 0.67841 0.21935 0.0785 Uiso calc R 1.000
    H H25 -0.21725 0.50966 0.27246 0.0818 Uiso calc R 1.000
    H H26 -0.09530 0.44170 0.22774 0.0648 Uiso calc R 1.000
    H H41A 0.19154 0.29351 0.06879 0.1122 Uiso calc R 1.000
    H H41B 0.14340 0.25567 0.14751 0.1122 Uiso calc R 1.000
    H H41C 0.10750 0.22885 0.06044 0.1122 Uiso calc R 1.000
    H H51A 0.18815 0.55867 -0.02975 0.0789 Uiso calc R 1.000
    H H51B 0.22245 0.60282 0.05453 0.0789 Uiso calc R 1.000
    H H51C 0.23592 0.47135 0.02731 0.0789 Uiso calc R 1.000
    H H1W 0.009(3) 0.280(4) 0.291(3) 0.138(17) Uiso d . 1.000
_geom_special_details
;
Bond distances, angles etc. have been calculated using the rounded
fractional coordinates. All su's are estimated from the variances of the
(full) variance-covariance matrix. The cell e.s.d.'s are taken into account in
the estimation of distances, angles and torsion angles
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_1
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    O1W H1W . 4_555 0.88(5) no
    O1W H1W . . 0.88(5) no
    N1 C5 . . 1.387(3) no
    N1 C2 . . 1.369(3) no
    N1 C11 . . 1.443(2) no
    N3 C4 . . 1.378(4) no
    N3 C2 . . 1.332(3) no
    C2 C21 . . 1.457(3) no
    C4 C41 . . 1.504(3) no
    C4 C5 . . 1.365(3) no
    C5 C51 . . 1.477(3) no
    C11 C12 . . 1.379(3) no
    C11 C16 . . 1.393(3) no
    C12 C13 . . 1.400(3) no
    C13 C17 . . 1.503(4) no
    C13 C14 . . 1.402(4) no
    C14 C15 . . 1.378(4) no
    C15 C18 . . 1.512(4) no
    C15 C16 . . 1.384(3) no
    C21 C22 . . 1.401(3) no
    C21 C26 . . 1.402(3) no
    C22 C23 . . 1.381(3) no
    C23 C24 . . 1.392(4) no
    C24 C25 . . 1.374(5) no
    C25 C26 . . 1.373(4) no
    C12 H12 . . 0.9500 no
    C14 H14 . . 0.9500 no
    C16 H16 . . 0.9500 no
    C17 H17B . . 0.9800 no
    C17 H17A . . 0.9800 no
    C17 H17C . . 0.9800 no
    C18 H18C . . 0.9800 no
    C18 H18B . . 0.9800 no
    C18 H18A . . 0.9800 no
    C22 H22 . . 0.9500 no
    C23 H23 . . 0.9500 no
    C24 H24 . . 0.9500 no
    C25 H25 . . 0.9500 no
    C26 H26 . . 0.9500 no
    C41 H41B . . 0.9800 no
    C41 H41C . . 0.9800 no
    C41 H41A . . 0.9800 no
    C51 H51C . . 0.9800 no
    C51 H51A . . 0.9800 no
    C51 H51B . . 0.9800 no
loop_
    _geom_contact_atom_site_label_1
    _geom_contact_atom_site_label_2
    _geom_contact_distance
    _geom_contact_site_symmetry_1
    _geom_contact_site_symmetry_2
    _geom_contact_publ_flag
    O1W N3 2.937(2) . 4_555 no
    O1W N3 2.937(2) . . no
    O1W H26 2.9100 . . no
    O1W H26 2.9100 . 4_555 no
    O1W H17A 2.9100 . 5_565 no
    O1W H18A 2.7700 . 4_545 no
    O1W H18A 2.7700 . 1_545 no
    O1W H17A 2.9100 . 8_565 no
    N3 O1W 2.937(2) . . no
    N3 O1W 2.937(2) . . no
    N3 C26 3.426(3) . 4_555 no
    N3 C12 3.388(3) . 5_565 no
    N1 H22 2.8200 . . no
    N3 H26 2.6100 . . no
    N3 H1W 2.11(5) . 4_555 no
    N3 H26 2.7600 . 4_555 no
    N3 H12 2.5800 . 5_565 no
    C2 C26 3.477(3) . 4_555 no
    C4 C22 3.576(3) . 5_565 no
    C5 C25 3.584(3) . 4_555 no
    C11 C22 3.098(3) . . no
    C12 N3 3.388(3) . 5_565 no
    C12 C51 3.274(3) . . no
    C16 C22 3.362(3) . . no
    C16 C21 3.428(3) . . no
    C17 C18 3.497(4) . 8_574 no
    C18 C18 3.475(4) . 4_555 no
    C18 C17 3.497(4) . 8_575 no
    C21 C16 3.428(3) . . no
    C22 C41 3.542(3) . 5_565 no
    C22 C4 3.576(3) . 5_565 no
    C22 C16 3.362(3) . . no
    C22 C11 3.098(3) . . no
    C25 C5 3.584(3) . 4_555 no
    C26 N3 3.426(3) . 4_555 no
    C26 C2 3.477(3) . 4_555 no
    C41 C22 3.542(3) . 5_565 no
    C51 C12 3.274(3) . . no
    C2 H16 2.9900 . . no
    C4 H1W 2.96(5) . 4_555 no
    C4 H26 3.0300 . 4_555 no
    C11 H51B 2.7900 . . no
    C11 H22 2.5400 . . no
    C12 H51A 3.0000 . . no
    C12 H22 2.9300 . . no
    C13 H51C 3.1000 . 7_555 no
    C14 H51C 2.9200 . 7_555 no
    C14 H17B 3.0200 . 5_575 no
    C15 H18B 3.0300 . 4_555 no
    C16 H22 2.9900 . . no
    C18 H18B 2.8400 . 4_555 no
    C24 H17C 2.9400 . 3_465 no
    C24 H16 3.0500 . 4_555 no
    C25 H18C 2.8600 . 6_445 no
    C25 H16 2.9800 . 4_555 no
    C26 H16 3.0200 . 4_555 no
    C41 H22 2.9800 . 5_565 no
    C41 H51C 2.9200 . . no
    C51 H41A 2.9000 . . no
    H1W N3 2.11(5) . 4_555 no
    H1W C4 2.96(5) . 4_555 no
    H1W H26 2.3800 . 4_555 no
    H12 H17A 2.4400 . . no
    H12 N3 2.5800 . 5_565 no
    H14 H41C 2.4200 . 1_565 no
    H14 H17B 2.4800 . . no
    H14 H18A 2.4300 . . no
    H16 C2 2.9900 . . no
    H16 H18B 2.4800 . . no
    H16 C24 3.0500 . 4_555 no
    H16 C25 2.9800 . 4_555 no
    H16 C26 3.0200 . 4_555 no
    H17A O1W 2.9100 . 8_564 no
    H17A H12 2.4400 . . no
    H17A O1W 2.9100 . 5_565 no
    H17B C14 3.0200 . 5_575 no
    H17B H14 2.4800 . . no
    H17C C24 2.9400 . 3_565 no
    H18A O1W 2.7700 . 1_565 no
    H18A O1W 2.7700 . 4_565 no
    H18A H14 2.4300 . . no
    H18B C15 3.0300 . 4_555 no
    H18B H16 2.4800 . . no
    H18B C18 2.8400 . 4_555 no
    H18B H18B 2.3200 . 4_555 no
    H18C C25 2.8600 . 6_555 no
    H18C H25 2.2400 . 6_555 no
    H22 C16 2.9900 . . no
    H22 C41 2.9800 . 5_565 no
    H22 N1 2.8200 . . no
    H22 C11 2.5400 . . no
    H22 H41C 2.4100 . 5_565 no
    H22 C12 2.9300 . . no
    H25 H18C 2.2400 . 6_445 no
    H26 O1W 2.9100 . . no
    H26 C4 3.0300 . 4_555 no
    H26 H1W 2.3800 . 4_555 no
    H26 O1W 2.9100 . . no
    H26 N3 2.7600 . 4_555 no
    H26 N3 2.6100 . . no
    H41A C51 2.9000 . . no
    H41A H51C 2.2900 . . no
    H41C H14 2.4200 . 1_545 no
    H41C H22 2.4100 . 5_565 no
    H51A C12 3.0000 . . no
    H51B C11 2.7900 . . no
    H51C H41A 2.2900 . . no
    H51C C13 3.1000 . 7_545 no
    H51C C14 2.9200 . 7_545 no
    H51C C41 2.9200 . . no
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_2
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    H1W O1W H1W . . 4_555 105(4) no
    C2 N1 C11 . . . 127.42(16) no
    C5 N1 C11 . . . 123.22(16) no
    C2 N1 C5 . . . 107.86(15) no
    C2 N3 C4 . . . 106.33(18) no
    N1 C2 C21 . . . 126.44(17) no
    N3 C2 C21 . . . 123.50(19) no
    N1 C2 N3 . . . 110.03(18) no
    N3 C4 C41 . . . 121.2(2) no
    C5 C4 C41 . . . 128.4(2) no
    N3 C4 C5 . . . 110.39(19) no
    N1 C5 C51 . . . 123.13(18) no
    C4 C5 C51 . . . 131.5(2) no
    N1 C5 C4 . . . 105.38(19) no
    N1 C11 C16 . . . 118.10(17) no
    C12 C11 C16 . . . 122.30(18) no
    N1 C11 C12 . . . 119.56(17) no
    C11 C12 C13 . . . 118.6(2) no
    C12 C13 C17 . . . 119.9(2) no
    C14 C13 C17 . . . 122.0(2) no
    C12 C13 C14 . . . 118.1(2) no
    C13 C14 C15 . . . 123.3(2) no
    C14 C15 C18 . . . 121.8(2) no
    C16 C15 C18 . . . 120.4(2) no
    C14 C15 C16 . . . 117.8(2) no
    C11 C16 C15 . . . 119.9(2) no
    C2 C21 C22 . . . 123.18(18) no
    C2 C21 C26 . . . 118.72(19) no
    C22 C21 C26 . . . 118.08(19) no
    C21 C22 C23 . . . 120.3(2) no
    C22 C23 C24 . . . 120.5(3) no
    C23 C24 C25 . . . 119.7(2) no
    C24 C25 C26 . . . 120.3(2) no
    C21 C26 C25 . . . 121.2(2) no
    C11 C12 H12 . . . 121.00 no
    C13 C12 H12 . . . 121.00 no
    C15 C14 H14 . . . 118.00 no
    C13 C14 H14 . . . 118.00 no
    C11 C16 H16 . . . 120.00 no
    C15 C16 H16 . . . 120.00 no
    C13 C17 H17B . . . 109.00 no
    C13 C17 H17C . . . 109.00 no
    C13 C17 H17A . . . 109.00 no
    H17A C17 H17C . . . 109.00 no
    H17B C17 H17C . . . 110.00 no
    H17A C17 H17B . . . 109.00 no
    C15 C18 H18B . . . 109.00 no
    C15 C18 H18C . . . 109.00 no
    C15 C18 H18A . . . 109.00 no
    H18A C18 H18C . . . 109.00 no
    H18B C18 H18C . . . 109.00 no
    H18A C18 H18B . . . 109.00 no
    C23 C22 H22 . . . 120.00 no
    C21 C22 H22 . . . 120.00 no
    C22 C23 H23 . . . 120.00 no
    C24 C23 H23 . . . 120.00 no
    C25 C24 H24 . . . 120.00 no
    C23 C24 H24 . . . 120.00 no
    C24 C25 H25 . . . 120.00 no
    C26 C25 H25 . . . 120.00 no
    C25 C26 H26 . . . 119.00 no
    C21 C26 H26 . . . 119.00 no
    C4 C41 H41A . . . 109.00 no
    C4 C41 H41B . . . 109.00 no
    H41A C41 H41B . . . 110.00 no
    H41A C41 H41C . . . 110.00 no
    C4 C41 H41C . . . 109.00 no
    H41B C41 H41C . . . 109.00 no
    C5 C51 H51B . . . 109.00 no
    C5 C51 H51C . . . 109.00 no
    C5 C51 H51A . . . 109.00 no
    H51A C51 H51C . . . 109.00 no
    H51B C51 H51C . . . 109.00 no
    H51A C51 H51B . . . 109.00 no
loop_
    _geom_torsion_atom_site_label_1
    _geom_torsion_atom_site_label_2
    _geom_torsion_atom_site_label_3
    _geom_torsion_atom_site_label_4
    _geom_torsion_site_symmetry_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    C5 N1 C2 N3 . . . . -0.6(2) no
    C5 N1 C2 C21 . . . . -178.74(17) no
    C11 N1 C2 N3 . . . . -166.83(17) no
    C11 N1 C2 C21 . . . . 15.0(3) no
    C2 N1 C5 C4 . . . . 0.1(2) no
    C2 N1 C5 C51 . . . . -179.45(19) no
    C11 N1 C5 C4 . . . . 167.03(17) no
    C11 N1 C5 C51 . . . . -12.5(3) no
    C2 N1 C11 C12 . . . . -122.8(2) no
    C2 N1 C11 C16 . . . . 59.3(3) no
    C5 N1 C11 C12 . . . . 72.8(2) no
    C5 N1 C11 C16 . . . . -105.1(2) no
    C4 N3 C2 N1 . . . . 0.8(2) no
    C4 N3 C2 C21 . . . . 179.07(18) no
    C2 N3 C4 C5 . . . . -0.8(2) no
    C2 N3 C4 C41 . . . . 177.5(2) no
    N1 C2 C21 C22 . . . . 22.9(3) no
    N1 C2 C21 C26 . . . . -158.99(19) no
    N3 C2 C21 C22 . . . . -155.0(2) no
    N3 C2 C21 C26 . . . . 23.1(3) no
    N3 C4 C5 N1 . . . . 0.5(2) no
    N3 C4 C5 C51 . . . . 179.9(2) no
    C41 C4 C5 N1 . . . . -177.7(2) no
    C41 C4 C5 C51 . . . . 1.8(4) no
    N1 C11 C12 C13 . . . . -178.02(17) no
    C16 C11 C12 C13 . . . . -0.2(3) no
    N1 C11 C16 C15 . . . . 178.49(17) no
    C12 C11 C16 C15 . . . . 0.7(3) no
    C11 C12 C13 C14 . . . . -0.3(3) no
    C11 C12 C13 C17 . . . . 179.14(19) no
    C12 C13 C14 C15 . . . . 0.4(3) no
    C17 C13 C14 C15 . . . . -179.0(2) no
    C13 C14 C15 C16 . . . . 0.0(3) no
    C13 C14 C15 C18 . . . . 178.9(2) no
    C14 C15 C16 C11 . . . . -0.6(3) no
    C18 C15 C16 C11 . . . . -179.42(18) no
    C2 C21 C22 C23 . . . . 178.0(2) no
    C26 C21 C22 C23 . . . . -0.1(3) no
    C2 C21 C26 C25 . . . . -178.5(2) no
    C22 C21 C26 C25 . . . . -0.3(3) no
    C21 C22 C23 C24 . . . . 0.4(4) no
    C22 C23 C24 C25 . . . . -0.3(4) no
    C23 C24 C25 C26 . . . . -0.1(4) no
    C24 C25 C26 C21 . . . . 0.4(4) no
loop_
    _geom_hbond_atom_site_label_D
    _geom_hbond_atom_site_label_H
    _geom_hbond_atom_site_label_A
    _geom_hbond_site_symmetry_A
    _geom_hbond_distance_DH
    _geom_hbond_distance_HA
    _geom_hbond_distance_DA
    _geom_hbond_angle_DHA
    _geom_hbond_publ_flag
    O1W H1W N3 4_555 0.88(5) 2.11(5) 2.937(2) 155(4) yes
    C12 H12 N3 5_565 0.95 2.58 3.388(3) 144 yes
