##############################################################################
###                                                                        ###
###        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     'form.cif (version 2.0)'
_journal_data_validation_number     ?
_journal_date_recd_electronic     2006-05-17
_journal_date_accepted     2006-06-21
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2006
_journal_volume     62
_journal_issue      7
_journal_page_first     o3071
_journal_page_last     o3072
_journal_paper_category     EO
_journal_coeditor_code     KP2026
_publ_contact_author_name     'Prof. Wen, Yong-Hong'
_publ_contact_author_address
;     College of Chemistry and Molecular Engineering
      Qingdao University of Science and Technology
      266042 Qingdao, Shandong
      People's Republic of China
;
_publ_contact_author_email     shushzhang@126.com
_publ_contact_author_fax     '+86 532 84022750'
_publ_contact_author_phone     '+86 532 84023927'
_publ_section_title
;
N-(2-Chlorophenyl)-2-(quinolin-8-yloxy)acetamide
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Shu-Sheng Zhang' ?
;     College of Chemistry and Molecular Engineering
      Qingdao University of Science and Technology
      266042 Qingdao, Shandong
      People's Republic of China
;
    'Li-Li Xu' ?
;     College of Chemistry and Molecular Engineering
      Qingdao University of Science and Technology
      266042 Qingdao, Shandong
      People's Republic of China
;
    'Hui-Ling Wen' ?
;     College of Chemistry and Molecular Engineering
      Qingdao University of Science and Technology
      266042 Qingdao, Shandong
      People's Republic of China
;
    'Xue-Mei Li' ?
;     College of Chemistry and Molecular Engineering
      Qingdao University of Science and Technology
      266042 Qingdao, Shandong
      People's Republic of China
;
    'Yong-Hong Wen' ?
;     College of Chemistry and Molecular Engineering
      Qingdao University of Science and Technology
      266042 Qingdao, Shandong
      People's Republic of China
;
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
N-(2-Chlorophenyl)-2-(quinolin-8-yloxy)acetamide
;
_chemical_name_common     ?
_chemical_formula_moiety     'C17 H14 Cl N2 O2'
_chemical_formula_sum     'C17 H14 Cl N2 O2'
_chemical_formula_iupac     'C17 H14 Cl N2 O2'
_chemical_formula_weight     313.75
_chemical_melting_point     ?
_symmetry_cell_setting     monoclinic
_symmetry_space_group_name_H-M     'P 21/c'
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     20.245(4)
_cell_length_b     4.0211(7)
_cell_length_c     20.245(4)
_cell_angle_alpha     90.00
_cell_angle_beta     117.38
_cell_angle_gamma     90.00
_cell_volume     1463.5(5)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     1142
_cell_measurement_theta_min     2.3
_cell_measurement_theta_max     21.3
_cell_measurement_temperature     293(2)
_exptl_crystal_description     plate
_exptl_crystal_colour     colourless
_exptl_crystal_size_max     0.41
_exptl_crystal_size_mid     0.12
_exptl_crystal_size_min     0.05
_exptl_crystal_density_diffrn     1.424
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     652
_exptl_absorpt_coefficient_mu     0.270
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Sheldrick, 1996)'
_exptl_absorpt_correction_T_min     0.8975
_exptl_absorpt_correction_T_max     0.9866
_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     'Siemens SMART 1000 CCD area-detector'
_diffrn_measurement_method     ω
_diffrn_detector_area_resol_mean     8.33
_diffrn_reflns_number     7574
_diffrn_reflns_av_R_equivalents     0.0361
_diffrn_reflns_av_sigmaI/netI     0.0443
_diffrn_reflns_theta_min     2.01
_diffrn_reflns_theta_max     26.06
_diffrn_reflns_theta_full     26.06
_diffrn_measured_fraction_theta_max     0.997
_diffrn_measured_fraction_theta_full     0.997
_diffrn_reflns_limit_h_min     -25
_diffrn_reflns_limit_h_max     16
_diffrn_reflns_limit_k_min     -4
_diffrn_reflns_limit_k_max     4
_diffrn_reflns_limit_l_min     -22
_diffrn_reflns_limit_l_max     25
_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     2853
_reflns_number_gt     1826
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0906
_refine_ls_R_factor_gt     0.0537
_refine_ls_wR_factor_gt     0.1246
_refine_ls_wR_factor_ref     0.1440
_refine_ls_goodness_of_fit_ref     1.008
_refine_ls_restrained_S_all     1.008
_refine_ls_number_reflns     2853
_refine_ls_number_parameters     199
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
           'calc w=1/[σ²(Fo²)+(0.07P)²+0.0875P] 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     0.188
_refine_diff_density_min     -0.355
_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     'SMART (Siemens, 1996)'
_computing_cell_refinement     'SAINT (Siemens, 1996)'
_computing_data_reduction     SAINT
_computing_structure_solution     'SHELXTL (Sheldrick, 1997)'
_computing_structure_refinement     SHELXTL
_computing_molecular_graphics     SHELXTL
_computing_publication_material
;
SHELXTL, PARST (Nardelli, 1995) and PLATON (Spek, 2003)
;
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 0.39619(4) 0.8707(2) 0.44695(4) 0.0702(3) Uani d . 1 . .
    O O1 0.16836(10) 0.9844(5) 0.33900(9) 0.0525(5) Uani d . 1 . .
    O O2 0.17496(11) 0.4830(5) 0.19988(10) 0.0718(6) Uani d . 1 . .
    N N1 0.24373(13) 1.3098(6) 0.46460(12) 0.0557(6) Uani d . 1 . .
    H H1A 0.2634 1.2578 0.4363 0.067 Uiso calc R 1 . .
    N N2 0.26445(11) 0.6913(5) 0.30940(11) 0.0471(6) Uani d . 1 . .
    H H2A 0.2693 0.8013 0.3478 0.057 Uiso calc R 1 . .
    C C1 0.17243(14) 1.2288(6) 0.44552(13) 0.0438(6) Uani d . 1 . .
    C C2 0.28224(18) 1.4691(7) 0.52718(16) 0.0659(9) Uani d . 1 . .
    H H2B 0.3312 1.5244 0.5399 0.079 Uiso calc R 1 . .
    C C3 0.2542(2) 1.5611(8) 0.57592(17) 0.0728(10) Uani d . 1 . .
    H H3A 0.2837 1.6742 0.6198 0.087 Uiso calc R 1 . .
    C C4 0.1828(2) 1.4812(7) 0.55770(17) 0.0707(10) Uani d . 1 . .
    H H4A 0.1628 1.5401 0.5893 0.085 Uiso calc R 1 . .
    C C5 0.13838(17) 1.3085(7) 0.49078(15) 0.0543(7) Uani d . 1 . .
    C C6 0.06350(19) 1.2162(8) 0.46735(18) 0.0654(9) Uani d . 1 . .
    H H6A 0.0409 1.2665 0.4970 0.078 Uiso calc R 1 . .
    C C7 0.02442(17) 1.0546(8) 0.40185(18) 0.0637(8) Uani d . 1 . .
    H H7A -0.0249 0.9964 0.3870 0.076 Uiso calc R 1 . .
    C C8 0.05744(15) 0.9743(7) 0.35631(15) 0.0528(7) Uani d . 1 . .
    H H8A 0.0298 0.8657 0.3113 0.063 Uiso calc R 1 . .
    C C9 0.13009(15) 1.0551(6) 0.37787(13) 0.0441(6) Uani d . 1 . .
    C C10 0.13502(14) 0.7790(7) 0.27548(13) 0.0493(7) Uani d . 1 . .
    H H10A 0.0995 0.9072 0.2336 0.059 Uiso calc R 1 . .
    H H10B 0.1085 0.5987 0.2847 0.059 Uiso calc R 1 . .
    C C11 0.19416(15) 0.6389(6) 0.25748(14) 0.0472(7) Uani d . 1 . .
    C C12 0.33062(14) 0.5928(6) 0.30990(14) 0.0459(6) Uani d . 1 . .
    C C13 0.39777(15) 0.6668(7) 0.37215(14) 0.0525(7) Uani d . 1 . .
    C C14 0.46507(17) 0.5774(8) 0.37585(18) 0.0687(9) Uani d . 1 . .
    H H14A 0.5091 0.6262 0.4181 0.082 Uiso calc R 1 . .
    C C15 0.4669(2) 0.4143(8) 0.3163(2) 0.0768(10) Uani d . 1 . .
    H H15A 0.5122 0.3556 0.3182 0.092 Uiso calc R 1 . .
    C C16 0.4016(2) 0.3404(8) 0.2549(2) 0.0709(9) Uani d . 1 . .
    H H16A 0.4028 0.2311 0.2150 0.085 Uiso calc R 1 . .
    C C17 0.33353(17) 0.4254(7) 0.25100(16) 0.0568(7) Uani d . 1 . .
    H H17A 0.2897 0.3706 0.2090 0.068 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 0.0626(5) 0.0851(6) 0.0535(5) -0.0143(4) 0.0187(4) -0.0070(4)
    O1 0.0498(11) 0.0638(12) 0.0483(10) -0.0062(9) 0.0265(9) -0.0138(9)
    O2 0.0604(13) 0.0957(16) 0.0542(12) -0.0008(11) 0.0219(10) -0.0271(11)
    N1 0.0666(16) 0.0610(15) 0.0474(13) -0.0007(13) 0.0331(12) -0.0042(11)
    N2 0.0444(13) 0.0588(14) 0.0389(12) -0.0002(11) 0.0199(10) -0.0055(10)
    C1 0.0511(16) 0.0417(15) 0.0463(15) 0.0087(12) 0.0292(13) 0.0102(11)
    C2 0.072(2) 0.067(2) 0.0531(18) -0.0067(16) 0.0243(16) -0.0030(15)
    C3 0.104(3) 0.062(2) 0.0484(17) -0.0024(19) 0.0320(19) -0.0056(15)
    C4 0.115(3) 0.059(2) 0.0540(18) 0.022(2) 0.052(2) 0.0095(15)
    C5 0.075(2) 0.0483(17) 0.0493(16) 0.0197(15) 0.0374(15) 0.0148(13)
    C6 0.078(2) 0.066(2) 0.077(2) 0.0247(18) 0.0575(19) 0.0223(17)
    C7 0.0516(18) 0.070(2) 0.080(2) 0.0145(15) 0.0397(17) 0.0235(17)
    C8 0.0480(17) 0.0578(18) 0.0531(16) 0.0073(13) 0.0236(14) 0.0104(13)
    C9 0.0465(16) 0.0452(15) 0.0448(14) 0.0081(12) 0.0245(13) 0.0076(12)
    C10 0.0461(16) 0.0517(16) 0.0447(15) -0.0017(13) 0.0161(12) -0.0032(12)
    C11 0.0514(17) 0.0488(16) 0.0401(14) -0.0008(13) 0.0199(13) -0.0021(12)
    C12 0.0499(17) 0.0448(15) 0.0479(15) 0.0005(12) 0.0267(13) 0.0081(12)
    C13 0.0519(17) 0.0515(17) 0.0567(17) -0.0027(14) 0.0271(14) 0.0097(13)
    C14 0.0521(19) 0.066(2) 0.087(2) -0.0006(16) 0.0312(17) 0.0186(18)
    C15 0.067(2) 0.066(2) 0.118(3) 0.0123(18) 0.059(2) 0.016(2)
    C16 0.080(2) 0.063(2) 0.090(2) 0.0055(18) 0.057(2) 0.0026(17)
    C17 0.0613(19) 0.0567(18) 0.0601(17) 0.0030(14) 0.0345(15) 0.0043(14)
_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
    Cl1 C13 . 1.735(3) yes
    O1 C9 . 1.364(3) yes
    O1 C10 . 1.412(3) yes
    O2 C11 . 1.219(3) yes
    N1 C2 . 1.310(3) ?
    N1 C1 . 1.351(3) ?
    N1 H1A . 0.8600 ?
    N2 C11 . 1.341(3) yes
    N2 C12 . 1.392(3) yes
    N2 H2A . 0.8600 ?
    C1 C5 . 1.414(3) ?
    C1 C9 . 1.421(3) ?
    C2 C3 . 1.396(4) ?
    C2 H2B . 0.9300 ?
    C3 C4 . 1.356(5) ?
    C3 H3A . 0.9300 ?
    C4 C5 . 1.416(4) ?
    C4 H4A . 0.9300 ?
    C5 C6 . 1.414(4) ?
    C6 C7 . 1.357(4) ?
    C6 H6A . 0.9300 ?
    C7 C8 . 1.403(4) ?
    C7 H7A . 0.9300 ?
    C8 C9 . 1.367(4) ?
    C8 H8A . 0.9300 ?
    C10 C11 . 1.512(3) ?
    C10 H10A . 0.9700 ?
    C10 H10B . 0.9700 ?
    C12 C17 . 1.394(4) ?
    C12 C13 . 1.396(4) ?
    C13 C14 . 1.378(4) ?
    C14 C15 . 1.388(4) ?
    C14 H14A . 0.9300 ?
    C15 C16 . 1.368(4) ?
    C15 H15A . 0.9300 ?
    C16 C17 . 1.386(4) ?
    C16 H16A . 0.9300 ?
    C17 H17A . 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
    C9 O1 C10 . . 119.1(2) ?
    C2 N1 C1 . . 118.5(2) ?
    C2 N1 H1A . . 120.8 ?
    C1 N1 H1A . . 120.8 ?
    C11 N2 C12 . . 129.2(2) ?
    C11 N2 H2A . . 115.4 ?
    C12 N2 H2A . . 115.4 ?
    N1 C1 C5 . . 122.4(3) ?
    N1 C1 C9 . . 119.1(2) ?
    C5 C1 C9 . . 118.6(3) ?
    N1 C2 C3 . . 124.0(3) ?
    N1 C2 H2B . . 118.0 ?
    C3 C2 H2B . . 118.0 ?
    C4 C3 C2 . . 118.3(3) ?
    C4 C3 H3A . . 120.8 ?
    C2 C3 H3A . . 120.8 ?
    C3 C4 C5 . . 120.3(3) ?
    C3 C4 H4A . . 119.9 ?
    C5 C4 H4A . . 119.9 ?
    C1 C5 C6 . . 119.3(3) ?
    C1 C5 C4 . . 116.6(3) ?
    C6 C5 C4 . . 124.1(3) ?
    C7 C6 C5 . . 120.5(3) ?
    C7 C6 H6A . . 119.8 ?
    C5 C6 H6A . . 119.8 ?
    C6 C7 C8 . . 120.8(3) ?
    C6 C7 H7A . . 119.6 ?
    C8 C7 H7A . . 119.6 ?
    C9 C8 C7 . . 120.2(3) ?
    C9 C8 H8A . . 119.9 ?
    C7 C8 H8A . . 119.9 ?
    O1 C9 C8 . . 125.4(2) ?
    O1 C9 C1 . . 114.0(2) ?
    C8 C9 C1 . . 120.5(2) ?
    O1 C10 C11 . . 109.7(2) ?
    O1 C10 H10A . . 109.7 ?
    C11 C10 H10A . . 109.7 ?
    O1 C10 H10B . . 109.7 ?
    C11 C10 H10B . . 109.7 ?
    H10A C10 H10B . . 108.2 ?
    O2 C11 N2 . . 125.9(3) ?
    O2 C11 C10 . . 118.9(2) ?
    N2 C11 C10 . . 115.1(2) ?
    N2 C12 C17 . . 123.4(2) ?
    N2 C12 C13 . . 118.7(2) ?
    C17 C12 C13 . . 117.9(3) ?
    C14 C13 C12 . . 121.4(3) ?
    C14 C13 Cl1 . . 119.4(2) ?
    C12 C13 Cl1 . . 119.2(2) ?
    C13 C14 C15 . . 119.8(3) ?
    C13 C14 H14A . . 120.1 ?
    C15 C14 H14A . . 120.1 ?
    C16 C15 C14 . . 119.4(3) ?
    C16 C15 H15A . . 120.3 ?
    C14 C15 H15A . . 120.3 ?
    C15 C16 C17 . . 121.2(3) ?
    C15 C16 H16A . . 119.4 ?
    C17 C16 H16A . . 119.4 ?
    C16 C17 C12 . . 120.1(3) ?
    C16 C17 H17A . . 119.9 ?
    C12 C17 H17A . . 119.9 ?
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
    C2 N1 C1 C5 . . . . -0.3(4) ?
    C2 N1 C1 C9 . . . . -179.8(2) ?
    C1 N1 C2 C3 . . . . 0.1(4) ?
    N1 C2 C3 C4 . . . . 0.0(5) ?
    C2 C3 C4 C5 . . . . 0.1(5) ?
    N1 C1 C5 C6 . . . . 180.0(2) ?
    C9 C1 C5 C6 . . . . -0.5(4) ?
    N1 C1 C5 C4 . . . . 0.4(4) ?
    C9 C1 C5 C4 . . . . 179.9(2) ?
    C3 C4 C5 C1 . . . . -0.3(4) ?
    C3 C4 C5 C6 . . . . -179.8(3) ?
    C1 C5 C6 C7 . . . . -0.4(4) ?
    C4 C5 C6 C7 . . . . 179.1(3) ?
    C5 C6 C7 C8 . . . . 0.4(4) ?
    C6 C7 C8 C9 . . . . 0.7(4) ?
    C10 O1 C9 C8 . . . . -7.8(4) ?
    C10 O1 C9 C1 . . . . 172.6(2) ?
    C7 C8 C9 O1 . . . . 178.7(2) ?
    C7 C8 C9 C1 . . . . -1.7(4) ?
    N1 C1 C9 O1 . . . . 0.7(3) ?
    C5 C1 C9 O1 . . . . -178.8(2) ?
    N1 C1 C9 C8 . . . . -178.9(2) ?
    C5 C1 C9 C8 . . . . 1.6(4) ?
    C9 O1 C10 C11 . . . . -160.5(2) ?
    C12 N2 C11 O2 . . . . 1.7(4) ?
    C12 N2 C11 C10 . . . . 179.4(2) ?
    O1 C10 C11 O2 . . . . -172.5(2) ?
    O1 C10 C11 N2 . . . . 9.6(3) ?
    C11 N2 C12 C17 . . . . 2.9(4) ?
    C11 N2 C12 C13 . . . . -177.6(2) ?
    N2 C12 C13 C14 . . . . -179.7(2) ?
    C17 C12 C13 C14 . . . . -0.2(4) ?
    N2 C12 C13 Cl1 . . . . 1.2(3) ?
    C17 C12 C13 Cl1 . . . . -179.25(19) ?
    C12 C13 C14 C15 . . . . 0.9(4) ?
    Cl1 C13 C14 C15 . . . . 180.0(2) ?
    C13 C14 C15 C16 . . . . -0.8(5) ?
    C14 C15 C16 C17 . . . . 0.0(5) ?
    C15 C16 C17 C12 . . . . 0.8(5) ?
    N2 C12 C17 C16 . . . . 178.8(2) ?
    C13 C12 C17 C16 . . . . -0.7(4) ?
loop_
    _geom_hbond_atom_site_label_D
    _geom_hbond_atom_site_label_H
    _geom_hbond_atom_site_label_A
    _geom_hbond_site_symmetry_D
    _geom_hbond_site_symmetry_H
    _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
    N1 H1A O1 . . 1_555 0.86 2.30 2.634(3) 103 yes
    N2 H2A Cl1 . . 1_555 0.86 2.44 2.925(2) 116 yes
    N2 H2A O1 . . 1_555 0.86 2.10 2.570(3) 114 yes
    C17 H17A O2 . . 1_555 0.93 2.29 2.894(4) 122 yes
