##############################################################################
###                                                                        ###
###        Electronic paper (Acta Crystallographica Section E)             ###
###                                                                        ###
##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section E. It conforms to the requirements of Notes      #
# for Authors for Section E, and has been peer reviewed under the auspices   #
# of the IUCr Commission on Journals.                                        #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.4.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
# this CIF.  For information consult the CIF home page http://www.iucr.org/  #
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data_global
_audit_creation_method     'SHELXL-97 plus manual editing'
_journal_date_recd_electronic     2010-05-17
_journal_date_accepted     2010-05-19
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2010
_journal_volume     66
_journal_issue      6
_journal_page_first     o1435
_journal_page_last     o1435
_journal_paper_category     QO
_journal_coeditor_code     JH2159
_publ_contact_author_name     'Andrew D. Bond'
_publ_contact_author_address
;
 University of Southern Denmark
 Department of Chemistry
 Campusvej 55
 5230 Odense
 Denmark
;
_publ_contact_author_email     adb@chem.sdu.dk
_publ_contact_author_fax     '+45 6615 8780'
_publ_contact_author_phone     '+45 6550 2545'
_publ_section_title
;
2,6-Bis(2,4-dimethylbenzylidene)cyclohexanone
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Solanko, Katarzyna A.' .
;
 University of Southern Denmark
 Department of Physics and Chemistry
 Campusvej 55
 5230 Odense
 Denmark
;
    'Bond, Andrew D.' .
;
 University of Southern Denmark
 Department of Physics and Chemistry
 Campusvej 55
 5230 Odense
 Denmark
;
data_I
_chemical_name_systematic
;
2,6-Bis(2,4-dimethylbenzylidene)cyclohexanone
;
_chemical_name_common     ?
_chemical_formula_moiety     'C24 H26 O'
_chemical_formula_sum     'C24 H26 O'
_chemical_formula_iupac     'C24 H26 O'
_chemical_formula_weight     330.45
_chemical_melting_point     ?
_symmetry_cell_setting     monoclinic
_symmetry_space_group_name_H-M     'P 21/c'
_symmetry_space_group_name_Hall     '-P 2ybc'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, y+1/2, -z+1/2'
    '-x, -y, -z'
    'x, -y-1/2, z-1/2'
_cell_length_a     6.9784(4)
_cell_length_b     19.2540(12)
_cell_length_c     14.2829(10)
_cell_angle_alpha     90.00
_cell_angle_beta     102.179(3)
_cell_angle_gamma     90.00
_cell_volume     1875.9(2)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     5996
_cell_measurement_theta_min     2.57
_cell_measurement_theta_max     24.47
_cell_measurement_temperature     120(2)
_exptl_crystal_description     needle
_exptl_crystal_colour     yellow
_exptl_crystal_size_max     0.60
_exptl_crystal_size_mid     0.20
_exptl_crystal_size_min     0.20
_exptl_crystal_density_diffrn     1.170
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     712
_exptl_absorpt_coefficient_mu     0.069
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Bruker, 2003)'
_exptl_absorpt_correction_T_min     0.895
_exptl_absorpt_correction_T_max     0.986
_exptl_special_details
;
;
_diffrn_ambient_temperature     120(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--Nonius X8 APEXII CCD'
_diffrn_measurement_method     'ω and φ scans'
_diffrn_reflns_number     32106
_diffrn_reflns_av_R_equivalents     0.0424
_diffrn_reflns_av_sigmaI/netI     0.0374
_diffrn_reflns_theta_min     3.61
_diffrn_reflns_theta_max     25.79
_diffrn_reflns_theta_full     25.79
_diffrn_measured_fraction_theta_max     0.986
_diffrn_measured_fraction_theta_full     0.986
_diffrn_reflns_limit_h_min     -8
_diffrn_reflns_limit_h_max     8
_diffrn_reflns_limit_k_min     -19
_diffrn_reflns_limit_k_max     23
_diffrn_reflns_limit_l_min     -17
_diffrn_reflns_limit_l_max     16
_diffrn_standards_number     0
_diffrn_standards_interval_count     .
_diffrn_standards_interval_time     .
_diffrn_standards_decay_%     ?
_refine_special_details
;
Refinement of F² against ALL reflections. The weighted R-factor
wR and goodness of fit S are based on F², conventional
R-factors R are based on F, with F set to zero for
negative F². The threshold expression of F² >
σ(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors
based on F² are statistically about twice as large as those based on
F, and R- factors based on ALL data will be even larger.
;
_reflns_number_total     3565
_reflns_number_gt     2399
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0707
_refine_ls_R_factor_gt     0.0398
_refine_ls_wR_factor_gt     0.1023
_refine_ls_wR_factor_ref     0.1125
_refine_ls_goodness_of_fit_ref     1.076
_refine_ls_restrained_S_all     1.076
_refine_ls_number_reflns     3565
_refine_ls_number_parameters     230
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0604P)²+0.1330P] 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     0.210
_refine_diff_density_min     -0.220
_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'
    'O' 'O' 0.0106 0.0060
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'APEX2 (Bruker, 2004)'
_computing_cell_refinement     'SAINT (Bruker, 2003)'
_computing_data_reduction     'SAINT (Bruker, 2003)'
_computing_structure_solution     'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXTL (Sheldrick, 2008)'
_computing_molecular_graphics     'SHELXTL (Sheldrick, 2008)'
_computing_publication_material     'SHELXTL (Sheldrick, 2008)'
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
    O O1 0.0853(2) 0.39396(5) 0.26683(9) 0.0545(4) Uani d . 1 . .
    C C1 0.1796(2) 0.39689(7) 0.20350(11) 0.0297(4) Uani d . 1 . .
    C C2 0.2281(2) 0.46589(7) 0.16524(10) 0.0243(3) Uani d . 1 . .
    C C3 0.3539(2) 0.46722(7) 0.09156(10) 0.0250(4) Uani d . 1 . .
    H H3A 0.4324 0.5105 0.0989 0.030 Uiso calc R 1 . .
    H H3B 0.2687 0.4673 0.0267 0.030 Uiso calc R 1 . .
    C C4 0.4907(2) 0.40496(7) 0.10168(11) 0.0274(4) Uani d . 1 . .
    H H4A 0.5727 0.4074 0.0531 0.033 Uiso calc R 1 . .
    H H4B 0.5785 0.4051 0.1659 0.033 Uiso calc R 1 . .
    C C5 0.3697(2) 0.33903(7) 0.08813(10) 0.0246(4) Uani d . 1 . .
    H H5A 0.2836 0.3391 0.0234 0.030 Uiso calc R 1 . .
    H H5B 0.4583 0.2985 0.0924 0.030 Uiso calc R 1 . .
    C C6 0.24585(19) 0.33209(7) 0.16204(10) 0.0226(3) Uani d . 1 . .
    C C10 0.1637(2) 0.52272(7) 0.20284(10) 0.0243(4) Uani d . 1 . .
    H H10A 0.0927 0.5149 0.2518 0.029 Uiso calc R 1 . .
    C C11 0.18876(19) 0.59566(7) 0.17793(10) 0.0205(3) Uani d . 1 . .
    C C12 0.23238(18) 0.64565(7) 0.25081(10) 0.0207(3) Uani d . 1 . .
    C C13 0.25309(18) 0.71416(7) 0.22573(10) 0.0215(3) Uani d . 1 . .
    H H13A 0.2840 0.7477 0.2754 0.026 Uiso calc R 1 . .
    C C14 0.23096(18) 0.73622(7) 0.13169(10) 0.0227(3) Uani d . 1 . .
    C C15 0.18354(19) 0.68668(7) 0.05996(10) 0.0225(3) Uani d . 1 . .
    H H15A 0.1646 0.7003 -0.0053 0.027 Uiso calc R 1 . .
    C C16 0.16363(19) 0.61763(7) 0.08281(10) 0.0217(3) Uani d . 1 . .
    H H16A 0.1322 0.5844 0.0328 0.026 Uiso calc R 1 . .
    C C17 0.2599(2) 0.62591(8) 0.35419(10) 0.0271(4) Uani d . 1 . .
    H H17A 0.3140 0.6655 0.3944 0.041 Uiso calc R 1 . .
    H H17B 0.3505 0.5865 0.3677 0.041 Uiso calc R 1 . .
    H H17C 0.1332 0.6128 0.3682 0.041 Uiso calc R 1 . .
    C C18 0.2627(2) 0.81108(8) 0.11040(11) 0.0330(4) Uani d . 1 . .
    H H18A 0.2040 0.8406 0.1527 0.049 Uiso calc R 1 . .
    H H18B 0.2012 0.8211 0.0435 0.049 Uiso calc R 1 . .
    H H18C 0.4036 0.8205 0.1210 0.049 Uiso calc R 1 . .
    C C20 0.19241(19) 0.27140(7) 0.19475(10) 0.0225(3) Uani d . 1 . .
    H H20A 0.1265 0.2743 0.2464 0.027 Uiso calc R 1 . .
    C C21 0.22247(18) 0.20107(7) 0.16113(9) 0.0198(3) Uani d . 1 . .
    C C22 0.25798(18) 0.14544(7) 0.22633(10) 0.0199(3) Uani d . 1 . .
    C C23 0.27183(19) 0.07907(7) 0.19172(10) 0.0247(4) Uani d . 1 . .
    H H23A 0.2970 0.0417 0.2361 0.030 Uiso calc R 1 . .
    C C24 0.2504(2) 0.06452(8) 0.09459(11) 0.0278(4) Uani d . 1 . .
    C C25 0.2156(2) 0.11958(8) 0.03073(11) 0.0268(4) Uani d . 1 . .
    H H25A 0.2004 0.1113 -0.0360 0.032 Uiso calc R 1 . .
    C C26 0.20303(19) 0.18648(8) 0.06376(10) 0.0239(4) Uani d . 1 . .
    H H26A 0.1805 0.2236 0.0190 0.029 Uiso calc R 1 . .
    C C27 0.28382(19) 0.15735(8) 0.33191(9) 0.0255(4) Uani d . 1 . .
    H H27A 0.3023 0.1127 0.3655 0.038 Uiso calc R 1 . .
    H H27B 0.1671 0.1804 0.3450 0.038 Uiso calc R 1 . .
    H H27C 0.3990 0.1868 0.3543 0.038 Uiso calc R 1 . .
    C C28 0.2652(3) -0.00880(8) 0.06076(13) 0.0441(5) Uani d . 1 . .
    H H28A 0.1693 -0.0379 0.0835 0.066 Uiso calc R 1 . .
    H H28B 0.3975 -0.0266 0.0861 0.066 Uiso calc R 1 . .
    H H28C 0.2384 -0.0097 -0.0094 0.066 Uiso calc R 1 . .
_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
    O1 C1 . 1.2272(17) ?
    C1 C6 . 1.4954(19) ?
    C1 C2 . 1.5022(19) ?
    C2 C10 . 1.3378(19) ?
    C2 C3 . 1.5062(19) ?
    C3 C4 . 1.5198(19) ?
    C3 H3A . 0.990 ?
    C3 H3B . 0.990 ?
    C4 C5 . 1.5140(19) ?
    C4 H4A . 0.990 ?
    C4 H4B . 0.990 ?
    C5 C6 . 1.5049(19) ?
    C5 H5A . 0.990 ?
    C5 H5B . 0.990 ?
    C6 C20 . 1.3402(18) ?
    C10 C11 . 1.4683(19) ?
    C10 H10A . 0.950 ?
    C11 C16 . 1.3983(19) ?
    C11 C12 . 1.4033(19) ?
    C12 C13 . 1.3824(19) ?
    C12 C17 . 1.4973(19) ?
    C13 C14 . 1.3858(19) ?
    C13 H13A . 0.950 ?
    C14 C15 . 1.3878(19) ?
    C14 C18 . 1.499(2) ?
    C15 C16 . 1.3829(19) ?
    C15 H15A . 0.950 ?
    C16 H16A . 0.950 ?
    C17 H17A . 0.980 ?
    C17 H17B . 0.980 ?
    C17 H17C . 0.980 ?
    C18 H18A . 0.980 ?
    C18 H18B . 0.980 ?
    C18 H18C . 0.980 ?
    C20 C21 . 1.4665(19) ?
    C20 H20A . 0.950 ?
    C21 C26 . 1.3970(19) ?
    C21 C22 . 1.4067(19) ?
    C22 C23 . 1.381(2) ?
    C22 C27 . 1.4981(19) ?
    C23 C24 . 1.392(2) ?
    C23 H23A . 0.950 ?
    C24 C25 . 1.386(2) ?
    C24 C28 . 1.503(2) ?
    C25 C26 . 1.381(2) ?
    C25 H25A . 0.950 ?
    C26 H26A . 0.950 ?
    C27 H27A . 0.980 ?
    C27 H27B . 0.980 ?
    C27 H27C . 0.980 ?
    C28 H28A . 0.980 ?
    C28 H28B . 0.980 ?
    C28 H28C . 0.980 ?
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
    O1 C1 C6 . . 120.80(13) ?
    O1 C1 C2 . . 120.39(13) ?
    C6 C1 C2 . . 118.80(12) ?
    C10 C2 C1 . . 117.17(12) ?
    C10 C2 C3 . . 124.17(12) ?
    C1 C2 C3 . . 118.58(12) ?
    C2 C3 C4 . . 111.52(11) ?
    C2 C3 H3A . . 109.3 ?
    C4 C3 H3A . . 109.3 ?
    C2 C3 H3B . . 109.3 ?
    C4 C3 H3B . . 109.3 ?
    H3A C3 H3B . . 108.0 ?
    C5 C4 C3 . . 109.10(12) ?
    C5 C4 H4A . . 109.9 ?
    C3 C4 H4A . . 109.9 ?
    C5 C4 H4B . . 109.9 ?
    C3 C4 H4B . . 109.9 ?
    H4A C4 H4B . . 108.3 ?
    C6 C5 C4 . . 111.84(11) ?
    C6 C5 H5A . . 109.2 ?
    C4 C5 H5A . . 109.2 ?
    C6 C5 H5B . . 109.2 ?
    C4 C5 H5B . . 109.2 ?
    H5A C5 H5B . . 107.9 ?
    C20 C6 C1 . . 117.23(12) ?
    C20 C6 C5 . . 124.42(12) ?
    C1 C6 C5 . . 118.35(11) ?
    C2 C10 C11 . . 128.14(13) ?
    C2 C10 H10A . . 115.9 ?
    C11 C10 H10A . . 115.9 ?
    C16 C11 C12 . . 118.44(12) ?
    C16 C11 C10 . . 121.86(13) ?
    C12 C11 C10 . . 119.65(12) ?
    C13 C12 C11 . . 118.72(12) ?
    C13 C12 C17 . . 119.94(13) ?
    C11 C12 C17 . . 121.33(12) ?
    C12 C13 C14 . . 123.18(13) ?
    C12 C13 H13A . . 118.4 ?
    C14 C13 H13A . . 118.4 ?
    C13 C14 C15 . . 117.73(13) ?
    C13 C14 C18 . . 120.01(13) ?
    C15 C14 C18 . . 122.24(13) ?
    C16 C15 C14 . . 120.44(13) ?
    C16 C15 H15A . . 119.8 ?
    C14 C15 H15A . . 119.8 ?
    C15 C16 C11 . . 121.47(13) ?
    C15 C16 H16A . . 119.3 ?
    C11 C16 H16A . . 119.3 ?
    C12 C17 H17A . . 109.5 ?
    C12 C17 H17B . . 109.5 ?
    H17A C17 H17B . . 109.5 ?
    C12 C17 H17C . . 109.5 ?
    H17A C17 H17C . . 109.5 ?
    H17B C17 H17C . . 109.5 ?
    C14 C18 H18A . . 109.5 ?
    C14 C18 H18B . . 109.5 ?
    H18A C18 H18B . . 109.5 ?
    C14 C18 H18C . . 109.5 ?
    H18A C18 H18C . . 109.5 ?
    H18B C18 H18C . . 109.5 ?
    C6 C20 C21 . . 128.42(13) ?
    C6 C20 H20A . . 115.8 ?
    C21 C20 H20A . . 115.8 ?
    C26 C21 C22 . . 118.20(13) ?
    C26 C21 C20 . . 121.40(12) ?
    C22 C21 C20 . . 120.25(12) ?
    C23 C22 C21 . . 118.92(13) ?
    C23 C22 C27 . . 119.96(13) ?
    C21 C22 C27 . . 121.12(12) ?
    C22 C23 C24 . . 122.82(13) ?
    C22 C23 H23A . . 118.6 ?
    C24 C23 H23A . . 118.6 ?
    C25 C24 C23 . . 117.97(13) ?
    C25 C24 C28 . . 121.41(14) ?
    C23 C24 C28 . . 120.61(14) ?
    C26 C25 C24 . . 120.23(14) ?
    C26 C25 H25A . . 119.9 ?
    C24 C25 H25A . . 119.9 ?
    C25 C26 C21 . . 121.85(13) ?
    C25 C26 H26A . . 119.1 ?
    C21 C26 H26A . . 119.1 ?
    C22 C27 H27A . . 109.5 ?
    C22 C27 H27B . . 109.5 ?
    H27A C27 H27B . . 109.5 ?
    C22 C27 H27C . . 109.5 ?
    H27A C27 H27C . . 109.5 ?
    H27B C27 H27C . . 109.5 ?
    C24 C28 H28A . . 109.5 ?
    C24 C28 H28B . . 109.5 ?
    H28A C28 H28B . . 109.5 ?
    C24 C28 H28C . . 109.5 ?
    H28A C28 H28C . . 109.5 ?
    H28B C28 H28C . . 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
    O1 C1 C2 C10 . . . . -0.3(2) ?
    C6 C1 C2 C10 . . . . 178.86(13) ?
    O1 C1 C2 C3 . . . . 176.57(15) ?
    C6 C1 C2 C3 . . . . -4.3(2) ?
    C10 C2 C3 C4 . . . . 148.79(14) ?
    C1 C2 C3 C4 . . . . -27.81(19) ?
    C2 C3 C4 C5 . . . . 60.25(16) ?
    C3 C4 C5 C6 . . . . -60.88(15) ?
    O1 C1 C6 C20 . . . . 2.1(2) ?
    C2 C1 C6 C20 . . . . -177.03(13) ?
    O1 C1 C6 C5 . . . . -176.96(15) ?
    C2 C1 C6 C5 . . . . 3.9(2) ?
    C4 C5 C6 C20 . . . . -150.24(14) ?
    C4 C5 C6 C1 . . . . 28.73(18) ?
    C1 C2 C10 C11 . . . . -179.33(13) ?
    C3 C2 C10 C11 . . . . 4.0(2) ?
    C2 C10 C11 C16 . . . . 43.5(2) ?
    C2 C10 C11 C12 . . . . -138.83(15) ?
    C16 C11 C12 C13 . . . . -1.47(18) ?
    C10 C11 C12 C13 . . . . -179.23(12) ?
    C16 C11 C12 C17 . . . . 179.60(12) ?
    C10 C11 C12 C17 . . . . 1.84(19) ?
    C11 C12 C13 C14 . . . . 0.66(19) ?
    C17 C12 C13 C14 . . . . 179.61(12) ?
    C12 C13 C14 C15 . . . . 0.74(19) ?
    C12 C13 C14 C18 . . . . -177.85(12) ?
    C13 C14 C15 C16 . . . . -1.32(19) ?
    C18 C14 C15 C16 . . . . 177.24(13) ?
    C14 C15 C16 C11 . . . . 0.5(2) ?
    C12 C11 C16 C15 . . . . 0.91(19) ?
    C10 C11 C16 C15 . . . . 178.63(12) ?
    C1 C6 C20 C21 . . . . 174.29(13) ?
    C5 C6 C20 C21 . . . . -6.7(2) ?
    C6 C20 C21 C26 . . . . -39.0(2) ?
    C6 C20 C21 C22 . . . . 145.61(14) ?
    C26 C21 C22 C23 . . . . -0.09(18) ?
    C20 C21 C22 C23 . . . . 175.44(11) ?
    C26 C21 C22 C27 . . . . 178.95(12) ?
    C20 C21 C22 C27 . . . . -5.52(19) ?
    C21 C22 C23 C24 . . . . -0.58(19) ?
    C27 C22 C23 C24 . . . . -179.63(12) ?
    C22 C23 C24 C25 . . . . 0.6(2) ?
    C22 C23 C24 C28 . . . . -179.46(13) ?
    C23 C24 C25 C26 . . . . 0.0(2) ?
    C28 C24 C25 C26 . . . . -179.90(13) ?
    C24 C25 C26 C21 . . . . -0.7(2) ?
    C22 C21 C26 C25 . . . . 0.71(19) ?
    C20 C21 C26 C25 . . . . -174.76(12) ?
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
    C17 H17B Cg1 2_555 0.98 3.00 3.5320(10)
                                          154.4
    C17 H17C Cg1 2_655 0.98 2.62 3.4690(10)
                                          110.5
    C27 H27B Cg2 2_545 0.98 2.64 3.4860(10)
                                          145.0
    C27 H27C Cg2 2_645 0.98 2.80 3.5100(10)
                                          130.2
