##############################################################################
###                                                                        ###
###        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
_journal_date_recd_electronic     2008-12-03
_journal_date_accepted     2008-12-04
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2009
_journal_volume     65
_journal_issue      1
_journal_page_first     o64
_journal_page_last     o64
_journal_paper_category     QO
_journal_coeditor_code     AT2690
_publ_contact_author_name     'Dr. Ray J. Butcher'
_publ_contact_author_address
;Department of Chemistry
 Howard University
525 College Street
Room 315
Washington DC, 20059
USA
;
_publ_contact_author_email     rbutcher99@yahoo.com
_publ_contact_author_phone     202-806-9892
_publ_section_title
;
2-Chloro-3-(4-chlorobenzamido)-1,4-naphthoquinone
;
loop_
    _publ_author_name
    _publ_author_address
    'Brandy, Yakini'
;Department of Chemistry
Howard University
525 College Street NW
Washington
DC 20059
USA
;
    'Butcher, Ray J.'
;Department of Chemistry
Howard University
525 College Street NW
Washington
DC 20059
USA
;
    'Adesiyun, Tolulope A.'
;Department of Chemistry
Howard University
525 College Street NW
Washington
DC 20059
USA
;
    'Berhe, Solomon'
;Department of Chemistry
Howard University
525 College Street NW
Washington
DC 20059
USA
;
    'Bakare, Oladapo'
;Department of Chemistry
Howard University
525 College Street NW
Washington
DC 20059
USA
;
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
2-Chloro-3-(4-chlorobenzamido)-1,4-naphthoquinone
;
_chemical_name_common     ?
_chemical_formula_moiety     'C17 H9 Cl2 N O3'
_chemical_formula_sum     'C17 H9 Cl2 N O3'
_chemical_formula_iupac     'C17 H9 Cl2 N O3'
_chemical_formula_weight     346.15
_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     5.6011(2)
_cell_length_b     8.7237(3)
_cell_length_c     29.7957(9)
_cell_angle_alpha     90.00
_cell_angle_beta     93.504(3)
_cell_angle_gamma     90.00
_cell_volume     1453.16(8)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     4629
_cell_measurement_theta_min     4.5997
_cell_measurement_theta_max     32.4858
_cell_measurement_temperature     200(2)
_exptl_crystal_description     plate
_exptl_crystal_colour     'pale yellow'
_exptl_crystal_size_max     0.49
_exptl_crystal_size_mid     0.41
_exptl_crystal_size_min     0.12
_exptl_crystal_density_diffrn     1.582
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     704
_exptl_absorpt_coefficient_mu     0.461
_exptl_absorpt_correction_type     'multi-scan'
_exptl_absorpt_process_details     '(CrysAlis RED; Oxford Diffraction, 2007)'
_exptl_absorpt_correction_T_min     0.88700
_exptl_absorpt_correction_T_max     1.00000
_exptl_special_details
;
(CrysAlis RED; Oxford Diffraction, 2007)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature     200(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     'Oxford Diffraction Gemini R'
_diffrn_measurement_method     '\f and \w'
_diffrn_detector_area_resol_mean     10.5081
_diffrn_reflns_number     13882
_diffrn_reflns_av_R_equivalents     0.0346
_diffrn_reflns_av_sigmaI/netI     0.0698
_diffrn_reflns_theta_min     4.61
_diffrn_reflns_theta_max     32.55
_diffrn_reflns_theta_full     25.00
_diffrn_measured_fraction_theta_max     0.914
_diffrn_measured_fraction_theta_full     0.988
_diffrn_reflns_limit_h_min     -8
_diffrn_reflns_limit_h_max     8
_diffrn_reflns_limit_k_min     -12
_diffrn_reflns_limit_k_max     12
_diffrn_reflns_limit_l_min     -44
_diffrn_reflns_limit_l_max     44
_diffrn_standards_number     2
_diffrn_standards_interval_count     50
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     <2%
_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     4842
_reflns_number_gt     2832
_reflns_threshold_expression     I>2\s(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0863
_refine_ls_R_factor_gt     0.0375
_refine_ls_wR_factor_gt     0.0756
_refine_ls_wR_factor_ref     0.0863
_refine_ls_goodness_of_fit_ref     0.934
_refine_ls_restrained_S_all     0.934
_refine_ls_number_reflns     4842
_refine_ls_number_parameters     208
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
                 'calc w=1/[\s^2^(Fo^2^)+(0.0416P)^2^] 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     0.001
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.287
_refine_diff_density_min     -0.364
_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'
    'Cl' 'Cl' 0.1484 0.1585
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2007)
;
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction, 2007)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction, 2007)
;
_computing_structure_solution     'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXL97 (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
    Cl Cl1 0.42210(6) 0.13331(4) 0.298854(11) 0.02796(10) Uani d . 1 . .
    Cl Cl2 -0.42944(7) -0.05032(6) 0.057164(13) 0.04852(14) Uani d . 1 . .
    O O1 0.54644(18) 0.07511(14) 0.39281(4) 0.0401(3) Uani d . 1 . .
    O O2 -0.26101(17) -0.20745(14) 0.33569(3) 0.0378(3) Uani d . 1 . .
    O O3 0.31583(17) -0.12832(14) 0.24103(3) 0.0364(3) Uani d . 1 . .
    N N -0.02512(19) -0.06128(15) 0.27365(4) 0.0273(3) Uani d . 1 . .
    H H0A -0.1786 -0.0415 0.2689 0.033 Uiso calc R 1 . .
    C C1 0.3653(2) 0.00688(18) 0.38026(5) 0.0275(3) Uani d . 1 . .
    C C2 0.2705(2) 0.01309(17) 0.33244(4) 0.0251(3) Uani d . 1 . .
    C C3 0.0712(2) -0.06238(17) 0.31773(4) 0.0240(3) Uani d . 1 . .
    C C4 -0.0749(2) -0.14777(18) 0.34975(5) 0.0264(3) Uani d . 1 . .
    C C5 0.0144(2) -0.15604(18) 0.39758(5) 0.0272(3) Uani d . 1 . .
    C C6 -0.1138(3) -0.2369(2) 0.42817(5) 0.0391(4) Uani d . 1 . .
    H H6A -0.2591 -0.2864 0.4186 0.047 Uiso calc R 1 . .
    C C7 -0.0289(3) -0.2451(3) 0.47288(5) 0.0477(5) Uani d . 1 . .
    H H7A -0.1169 -0.3002 0.4939 0.057 Uiso calc R 1 . .
    C C8 0.1823(3) -0.1737(2) 0.48705(5) 0.0477(5) Uani d . 1 . .
    H H8A 0.2390 -0.1794 0.5177 0.057 Uiso calc R 1 . .
    C C9 0.3111(3) -0.0940(2) 0.45660(5) 0.0391(4) Uani d . 1 . .
    H H9A 0.4574 -0.0459 0.4663 0.047 Uiso calc R 1 . .
    C C10 0.2273(2) -0.08383(18) 0.41170(5) 0.0287(3) Uani d . 1 . .
    C C11 0.1070(3) -0.08964(17) 0.23680(5) 0.0263(3) Uani d . 1 . .
    C C12 -0.0252(2) -0.07098(17) 0.19218(4) 0.0245(3) Uani d . 1 . .
    C C13 -0.2316(2) 0.01736(18) 0.18635(5) 0.0277(3) Uani d . 1 . .
    H H13A -0.2882 0.0726 0.2110 0.033 Uiso calc R 1 . .
    C C14 -0.3550(3) 0.02492(19) 0.14462(5) 0.0315(3) Uani d . 1 . .
    H H14A -0.4966 0.0846 0.1406 0.038 Uiso calc R 1 . .
    C C15 -0.2697(3) -0.05531(19) 0.10907(5) 0.0307(3) Uani d . 1 . .
    C C16 -0.0608(3) -0.1395(2) 0.11357(5) 0.0319(3) Uani d . 1 . .
    H H16A -0.0020 -0.1913 0.0885 0.038 Uiso calc R 1 . .
    C C17 0.0618(3) -0.14706(19) 0.15551(5) 0.0295(3) Uani d . 1 . .
    H H17A 0.2058 -0.2045 0.1592 0.035 Uiso calc R 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
    Cl1 0.02827(17) 0.0286(2) 0.02758(17) -0.00541(15) 0.00608(13) 0.00212(15)
    Cl2 0.0514(2) 0.0680(4) 0.02503(18) 0.0176(2) -0.00744(17) -0.0029(2)
    O1 0.0364(6) 0.0500(8) 0.0334(6) -0.0141(6) -0.0034(5) -0.0042(5)
    O2 0.0321(5) 0.0490(8) 0.0318(6) -0.0152(5) -0.0010(5) 0.0023(5)
    O3 0.0328(6) 0.0476(8) 0.0288(5) 0.0120(5) 0.0007(4) -0.0072(5)
    N 0.0240(6) 0.0383(8) 0.0196(5) 0.0012(5) 0.0019(5) 0.0013(5)
    C1 0.0266(7) 0.0307(9) 0.0253(7) -0.0004(6) 0.0021(6) -0.0031(6)
    C2 0.0272(7) 0.0247(8) 0.0239(7) 0.0006(6) 0.0058(6) -0.0012(6)
    C3 0.0252(6) 0.0278(8) 0.0192(6) 0.0026(6) 0.0028(5) -0.0013(6)
    C4 0.0278(7) 0.0268(8) 0.0248(7) -0.0014(6) 0.0030(6) -0.0008(6)
    C5 0.0294(7) 0.0302(9) 0.0220(6) 0.0000(6) 0.0023(6) 0.0005(6)
    C6 0.0374(8) 0.0517(12) 0.0286(7) -0.0087(8) 0.0041(7) 0.0049(8)
    C7 0.0502(10) 0.0654(14) 0.0282(8) -0.0078(9) 0.0083(7) 0.0117(9)
    C8 0.0532(10) 0.0680(15) 0.0214(7) 0.0003(10) -0.0008(7) 0.0049(8)
    C9 0.0374(8) 0.0562(12) 0.0232(7) -0.0047(8) -0.0026(6) -0.0018(7)
    C10 0.0296(7) 0.0348(9) 0.0218(6) 0.0004(6) 0.0023(6) -0.0028(6)
    C11 0.0306(7) 0.0258(8) 0.0228(7) 0.0018(6) 0.0033(6) -0.0012(6)
    C12 0.0275(7) 0.0260(8) 0.0201(6) -0.0020(6) 0.0034(5) 0.0002(6)
    C13 0.0321(7) 0.0282(8) 0.0233(7) 0.0034(6) 0.0060(6) -0.0017(6)
    C14 0.0293(7) 0.0361(9) 0.0291(7) 0.0071(7) 0.0022(6) 0.0014(7)
    C15 0.0359(8) 0.0359(9) 0.0202(6) 0.0015(7) -0.0008(6) 0.0018(7)
    C16 0.0347(8) 0.0400(10) 0.0215(7) 0.0064(7) 0.0051(6) -0.0032(7)
    C17 0.0292(7) 0.0348(9) 0.0246(7) 0.0052(6) 0.0035(6) -0.0009(6)
_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
    Cl1 C2 . 1.7105(15) ?
    Cl2 C15 . 1.7394(14) ?
    O1 C1 . 1.2154(17) ?
    O2 C4 . 1.2166(16) ?
    O3 C11 . 1.2167(16) ?
    N C11 . 1.3834(18) ?
    N C3 . 1.3890(15) ?
    N H0A . 0.8800 ?
    C1 C10 . 1.480(2) ?
    C1 C2 . 1.4907(18) ?
    C2 C3 . 1.3461(19) ?
    C3 C4 . 1.494(2) ?
    C4 C5 . 1.4829(19) ?
    C5 C6 . 1.387(2) ?
    C5 C10 . 1.391(2) ?
    C6 C7 . 1.389(2) ?
    C6 H6A . 0.9500 ?
    C7 C8 . 1.380(2) ?
    C7 H7A . 0.9500 ?
    C8 C9 . 1.381(2) ?
    C8 H8A . 0.9500 ?
    C9 C10 . 1.3932(19) ?
    C9 H9A . 0.9500 ?
    C11 C12 . 1.4905(19) ?
    C12 C17 . 1.392(2) ?
    C12 C13 . 1.392(2) ?
    C13 C14 . 1.3867(19) ?
    C13 H13A . 0.9500 ?
    C14 C15 . 1.379(2) ?
    C14 H14A . 0.9500 ?
    C15 C16 . 1.381(2) ?
    C16 C17 . 1.3903(19) ?
    C16 H16A . 0.9500 ?
    C17 H17A . 0.9500 ?
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
    C11 N C3 . . 123.62(11) ?
    C11 N H0A . . 118.2 ?
    C3 N H0A . . 118.2 ?
    O1 C1 C10 . . 121.71(13) ?
    O1 C1 C2 . . 121.20(14) ?
    C10 C1 C2 . . 117.08(12) ?
    C3 C2 C1 . . 122.21(13) ?
    C3 C2 Cl1 . . 122.74(11) ?
    C1 C2 Cl1 . . 114.90(10) ?
    C2 C3 N . . 124.82(13) ?
    C2 C3 C4 . . 120.79(12) ?
    N C3 C4 . . 114.27(12) ?
    O2 C4 C5 . . 122.80(13) ?
    O2 C4 C3 . . 119.01(12) ?
    C5 C4 C3 . . 118.19(12) ?
    C6 C5 C10 . . 120.03(13) ?
    C6 C5 C4 . . 119.89(13) ?
    C10 C5 C4 . . 120.08(13) ?
    C5 C6 C7 . . 119.71(15) ?
    C5 C6 H6A . . 120.1 ?
    C7 C6 H6A . . 120.1 ?
    C8 C7 C6 . . 120.49(16) ?
    C8 C7 H7A . . 119.8 ?
    C6 C7 H7A . . 119.8 ?
    C7 C8 C9 . . 119.89(14) ?
    C7 C8 H8A . . 120.1 ?
    C9 C8 H8A . . 120.1 ?
    C8 C9 C10 . . 120.27(15) ?
    C8 C9 H9A . . 119.9 ?
    C10 C9 H9A . . 119.9 ?
    C5 C10 C9 . . 119.60(14) ?
    C5 C10 C1 . . 121.47(12) ?
    C9 C10 C1 . . 118.91(13) ?
    O3 C11 N . . 121.65(12) ?
    O3 C11 C12 . . 123.01(13) ?
    N C11 C12 . . 115.34(12) ?
    C17 C12 C13 . . 119.63(12) ?
    C17 C12 C11 . . 118.00(12) ?
    C13 C12 C11 . . 122.36(12) ?
    C14 C13 C12 . . 120.19(13) ?
    C14 C13 H13A . . 119.9 ?
    C12 C13 H13A . . 119.9 ?
    C15 C14 C13 . . 119.16(13) ?
    C15 C14 H14A . . 120.4 ?
    C13 C14 H14A . . 120.4 ?
    C14 C15 C16 . . 121.78(13) ?
    C14 C15 Cl2 . . 119.11(11) ?
    C16 C15 Cl2 . . 119.11(11) ?
    C15 C16 C17 . . 118.79(14) ?
    C15 C16 H16A . . 120.6 ?
    C17 C16 H16A . . 120.6 ?
    C16 C17 C12 . . 120.37(13) ?
    C16 C17 H17A . . 119.8 ?
    C12 C17 H17A . . 119.8 ?
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 C3 . . . . 179.54(14) ?
    C10 C1 C2 C3 . . . . -1.3(2) ?
    O1 C1 C2 Cl1 . . . . -4.8(2) ?
    C10 C1 C2 Cl1 . . . . 174.35(11) ?
    C1 C2 C3 N . . . . -179.82(14) ?
    Cl1 C2 C3 N . . . . 4.8(2) ?
    C1 C2 C3 C4 . . . . 4.4(2) ?
    Cl1 C2 C3 C4 . . . . -170.99(11) ?
    C11 N C3 C2 . . . . 49.6(2) ?
    C11 N C3 C4 . . . . -134.37(14) ?
    C2 C3 C4 O2 . . . . 175.91(14) ?
    N C3 C4 O2 . . . . -0.3(2) ?
    C2 C3 C4 C5 . . . . -4.1(2) ?
    N C3 C4 C5 . . . . 179.64(12) ?
    O2 C4 C5 C6 . . . . 1.2(2) ?
    C3 C4 C5 C6 . . . . -178.73(15) ?
    O2 C4 C5 C10 . . . . -179.23(15) ?
    C3 C4 C5 C10 . . . . 0.8(2) ?
    C10 C5 C6 C7 . . . . 0.1(3) ?
    C4 C5 C6 C7 . . . . 179.64(16) ?
    C5 C6 C7 C8 . . . . -0.2(3) ?
    C6 C7 C8 C9 . . . . -0.3(3) ?
    C7 C8 C9 C10 . . . . 0.7(3) ?
    C6 C5 C10 C9 . . . . 0.4(2) ?
    C4 C5 C10 C9 . . . . -179.17(15) ?
    C6 C5 C10 C1 . . . . -178.31(15) ?
    C4 C5 C10 C1 . . . . 2.1(2) ?
    C8 C9 C10 C5 . . . . -0.8(3) ?
    C8 C9 C10 C1 . . . . 177.93(16) ?
    O1 C1 C10 C5 . . . . 177.09(15) ?
    C2 C1 C10 C5 . . . . -2.0(2) ?
    O1 C1 C10 C9 . . . . -1.6(2) ?
    C2 C1 C10 C9 . . . . 179.29(14) ?
    C3 N C11 O3 . . . . 5.2(2) ?
    C3 N C11 C12 . . . . -175.37(13) ?
    O3 C11 C12 C17 . . . . 21.9(2) ?
    N C11 C12 C17 . . . . -157.54(14) ?
    O3 C11 C12 C13 . . . . -159.00(15) ?
    N C11 C12 C13 . . . . 21.6(2) ?
    C17 C12 C13 C14 . . . . 2.4(2) ?
    C11 C12 C13 C14 . . . . -176.72(14) ?
    C12 C13 C14 C15 . . . . -0.4(2) ?
    C13 C14 C15 C16 . . . . -1.9(2) ?
    C13 C14 C15 Cl2 . . . . 178.10(12) ?
    C14 C15 C16 C17 . . . . 2.1(2) ?
    Cl2 C15 C16 C17 . . . . -177.92(13) ?
    C15 C16 C17 C12 . . . . 0.0(2) ?
    C13 C12 C17 C16 . . . . -2.2(2) ?
    C11 C12 C17 C16 . . . . 176.94(14) ?
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
    N H0A Cl1 1_455 0.88 2.89 3.6491(12) 145.1
    C14 H14A O2 2_455 0.95 2.40 3.2517(19) 149.3