##############################################################################
###                                                                        ###
###        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     'from SHELXTL with WordPad'
_journal_date_recd_electronic     2009-11-16
_journal_date_accepted     2009-12-02
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2010
_journal_volume     66
_journal_issue      1
_journal_page_first     o66
_journal_page_last     o66
_journal_paper_category     QO
_journal_coeditor_code     LX2129
_publ_contact_author_name     'Chong-Hyeak, Kim'
_publ_contact_author_address
;
Center for Chemical Analysis,
Korea Research Institute of Chemical Technology
P.O. Box 107, Yuseong,
Daejeon 305-600
Republic of Korea
;
_publ_contact_author_email     chkim@krict.re.kr
_publ_contact_author_fax     '82 42 860 7794'
_publ_contact_author_phone     '82 42 860 7721'
_publ_section_title
;
(7-Dimethylamino-1-hydroxy-3-naphthyl)(morpholino)methanone
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Kim, Moon-Hwan' ?
;
Biomaterial Research Center,
Korea Research Institute of Chemical Technology,
PO Box 107, Yuseong,
Daejeon 305-600
Republic of Korea
;
    'Seo, Ji-Su' ?
;
Biomaterial Research Center,
Korea Research Institute of Chemical Technology,
PO Box 107, Yuseong,
Daejeon 305-600
Republic of Korea
;
    'Kim, Chong-Hyeak' ?
;
Center for Chemical Analysis,
Korea Research Institute of Chemical Technology,
PO Box 107, Yuseong,
Daejeon 305-600
Republic of Korea
;
    'Ryu, Jae-Wook' ?
;
Biomaterial Research Center,
Korea Research Institute of Chemical Technology,
PO Box 107, Yuseong,
Daejeon 305-600
Republic of Korea
;
    'Lee, Ki-Hwan' ?
;
Department of Chemistry,
Kongju National University,
Kongju 314-701,
Republic of Korea
;
data_I
_chemical_name_systematic
;
(7-Dimethylamino-1-hydroxy-3-naphthyl)(morpholino)methanone
;
_chemical_name_common     ?
_chemical_formula_moiety     'C17 H20 N2 O3'
_chemical_formula_sum     'C17 H20 N2 O3'
_chemical_formula_iupac     'C17 H20 N2 O3'
_chemical_formula_weight     300.35
_chemical_melting_point     ?
_symmetry_cell_setting     orthorhombic
_symmetry_space_group_name_H-M     'P c a 21'
_symmetry_space_group_name_Hall     'P 2c -2ac'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, -y, z+1/2'
    '-x+1/2, y, z+1/2'
    'x+1/2, -y, z'
_cell_length_a     12.6250(5)
_cell_length_b     13.9634(6)
_cell_length_c     8.8369(3)
_cell_angle_alpha     90.00
_cell_angle_beta     90.00
_cell_angle_gamma     90.00
_cell_volume     1557.84(11)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     2694
_cell_measurement_theta_min     2.92
_cell_measurement_theta_max     21.95
_cell_measurement_temperature     296(2)
_exptl_crystal_description     block
_exptl_crystal_colour     silver
_exptl_crystal_size_max     0.41
_exptl_crystal_size_mid     0.18
_exptl_crystal_size_min     0.08
_exptl_crystal_density_diffrn     1.281
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     640
_exptl_absorpt_coefficient_mu     0.089
_exptl_absorpt_correction_type     none
_exptl_absorpt_process_details     ?
_exptl_absorpt_correction_T_min     ?
_exptl_absorpt_correction_T_max     ?
_exptl_special_details
;
 ?
;
_diffrn_ambient_temperature     296(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 APEXII CCD'
_diffrn_measurement_method     'φ and ω scans'
_diffrn_detector_area_resol_mean     10
_diffrn_reflns_number     8069
_diffrn_reflns_av_R_equivalents     0.0251
_diffrn_reflns_av_sigmaI/netI     0.0341
_diffrn_reflns_theta_min     1.46
_diffrn_reflns_theta_max     28.27
_diffrn_reflns_theta_full     28.27
_diffrn_measured_fraction_theta_max     0.994
_diffrn_measured_fraction_theta_full     0.994
_diffrn_reflns_limit_h_min     -16
_diffrn_reflns_limit_h_max     11
_diffrn_reflns_limit_k_min     -9
_diffrn_reflns_limit_k_max     18
_diffrn_reflns_limit_l_min     -9
_diffrn_reflns_limit_l_max     11
_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     2044
_reflns_number_gt     1475
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0666
_refine_ls_R_factor_gt     0.0442
_refine_ls_wR_factor_gt     0.1042
_refine_ls_wR_factor_ref     0.1152
_refine_ls_goodness_of_fit_ref     1.036
_refine_ls_restrained_S_all     1.036
_refine_ls_number_reflns     2044
_refine_ls_number_parameters     200
_refine_ls_number_restraints     1
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0628P)²+0.0129P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     difmap
_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     0.186
_refine_diff_density_min     -0.148
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef     0.009(2)
_refine_ls_extinction_expression
                                  'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
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'
_computing_data_collection     'APEX2 (Bruker, 2007)'
_computing_cell_refinement     'SAINT (Bruker, 2007)'
_computing_data_reduction     'SAINT (Bruker, 2007)'
_computing_structure_solution     'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXL-97 (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 0.67137(15) 0.76538(16) 0.3748(2) 0.0597(6) Uani d . 1 . .
    H H1 0.7257 0.7921 0.4033 0.090 Uiso calc R 1 . .
    O O2 0.64658(15) 0.84718(18) 0.9402(3) 0.0682(6) Uani d . 1 . .
    O O3 0.31381(16) 0.94813(16) 1.1678(2) 0.0583(6) Uani d . 1 . .
    N N1 0.38830(19) 0.55244(19) 0.1665(3) 0.0600(8) Uani d . 1 . .
    N N2 0.47850(17) 0.89337(17) 0.9690(3) 0.0475(6) Uani d . 1 . .
    C C1 0.4410(2) 0.76093(18) 0.7082(3) 0.0432(6) Uani d . 1 . .
    H H1A 0.3886 0.7595 0.7821 0.052 Uiso calc R 1 . .
    C C2 0.53284(19) 0.81050(16) 0.7348(3) 0.0387(6) Uani d . 1 . .
    C C3 0.6131(2) 0.81177(19) 0.6231(3) 0.0397(6) Uani d . 1 . .
    H H3A 0.6762 0.8439 0.6422 0.048 Uiso calc R 1 . .
    C C4 0.59920(19) 0.76642(18) 0.4873(3) 0.0389(6) Uani d . 1 . .
    C C5 0.50466(19) 0.71367(16) 0.4583(3) 0.0362(5) Uani d . 1 . .
    C C6 0.4919(2) 0.66117(17) 0.3236(3) 0.0412(6) Uani d . 1 . .
    H H6A 0.5446 0.6634 0.2501 0.049 Uiso calc R 1 . .
    C C7 0.4022(2) 0.60611(19) 0.2982(3) 0.0465(7) Uani d . 1 . .
    C C8 0.3216(2) 0.6086(2) 0.4082(4) 0.0514(8) Uani d . 1 . .
    H H8A 0.2593 0.5746 0.3911 0.062 Uiso calc R 1 . .
    C C9 0.3321(2) 0.65914(19) 0.5389(4) 0.0483(7) Uani d . 1 . .
    H H9A 0.2772 0.6589 0.6090 0.058 Uiso calc R 1 . .
    C C10 0.4249(2) 0.71200(17) 0.5702(3) 0.0383(6) Uani d . 1 . .
    C C11 0.5567(2) 0.8524(2) 0.8856(3) 0.0448(6) Uani d . 1 . .
    C C12 0.38259(19) 0.94019(19) 0.9127(3) 0.0429(6) Uani d . 1 . .
    H H12A 0.3663 0.9165 0.8121 0.051 Uiso calc R 1 . .
    H H12B 0.3944 1.0087 0.9058 0.051 Uiso calc R 1 . .
    C C13 0.2917(2) 0.9210(2) 1.0154(4) 0.0552(8) Uani d . 1 . .
    H H13A 0.2303 0.9561 0.9799 0.066 Uiso calc R 1 . .
    H H13B 0.2748 0.8533 1.0124 0.066 Uiso calc R 1 . .
    C C14 0.4045(2) 0.8996(2) 1.2216(4) 0.0616(8) Uani d . 1 . .
    H H14A 0.3910 0.8312 1.2215 0.074 Uiso calc R 1 . .
    H H14B 0.4184 0.9190 1.3251 0.074 Uiso calc R 1 . .
    C C15 0.5006(2) 0.9204(2) 1.1257(3) 0.0595(9) Uani d . 1 . .
    H H15A 0.5177 0.9880 1.1310 0.071 Uiso calc R 1 . .
    H H15B 0.5608 0.8844 1.1631 0.071 Uiso calc R 1 . .
    C C16 0.3346(3) 0.4603(2) 0.1784(5) 0.0888(13) Uani d . 1 . .
    H H16A 0.2810 0.4639 0.2552 0.133 Uiso calc R 1 . .
    H H16B 0.3850 0.4116 0.2047 0.133 Uiso calc R 1 . .
    H H16C 0.3024 0.4448 0.0831 0.133 Uiso calc R 1 . .
    C C17 0.4705(3) 0.5571(3) 0.0525(5) 0.0855(13) Uani d . 1 . .
    H H17A 0.5021 0.6196 0.0533 0.128 Uiso calc R 1 . .
    H H17B 0.4402 0.5449 -0.0453 0.128 Uiso calc R 1 . .
    H H17C 0.5236 0.5098 0.0738 0.128 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
    O1 0.0421(11) 0.0899(15) 0.0471(12) -0.0209(10) 0.0090(10) -0.0154(11)
    O2 0.0366(11) 0.1086(17) 0.0593(13) 0.0192(11) -0.0110(11) -0.0273(12)
    O3 0.0509(12) 0.0789(14) 0.0452(11) 0.0120(11) 0.0080(9) 0.0015(10)
    N1 0.0498(16) 0.0608(15) 0.0693(18) 0.0048(12) -0.0095(14) -0.0306(13)
    N2 0.0353(12) 0.0696(15) 0.0375(12) 0.0122(11) -0.0063(11) -0.0107(11)
    C1 0.0382(15) 0.0469(14) 0.0443(16) 0.0039(12) 0.0031(13) -0.0048(12)
    C2 0.0342(14) 0.0419(13) 0.0400(14) 0.0046(11) 0.0011(12) -0.0038(11)
    C3 0.0314(15) 0.0431(14) 0.0446(15) -0.0028(11) -0.0034(12) -0.0046(11)
    C4 0.0312(14) 0.0436(13) 0.0419(14) -0.0025(11) 0.0033(12) -0.0003(12)
    C5 0.0332(13) 0.0360(12) 0.0394(14) 0.0048(10) -0.0043(11) 0.0004(11)
    C6 0.0359(15) 0.0431(13) 0.0446(14) 0.0041(12) 0.0002(12) -0.0042(11)
    C7 0.0443(17) 0.0410(14) 0.0542(17) 0.0081(12) -0.0123(14) -0.0087(12)
    C8 0.0376(16) 0.0493(15) 0.067(2) -0.0063(12) -0.0098(15) -0.0082(14)
    C9 0.0379(16) 0.0511(15) 0.0557(17) -0.0018(13) 0.0043(13) -0.0048(14)
    C10 0.0350(14) 0.0370(12) 0.0428(14) -0.0022(11) -0.0006(12) -0.0015(10)
    C11 0.0350(16) 0.0535(15) 0.0460(15) 0.0050(12) -0.0005(13) -0.0093(13)
    C12 0.0377(15) 0.0492(14) 0.0417(14) 0.0086(12) 0.0018(12) -0.0014(12)
    C13 0.0396(17) 0.071(2) 0.0551(19) 0.0011(14) -0.0013(14) 0.0017(15)
    C14 0.064(2) 0.077(2) 0.0447(16) 0.0134(17) -0.0017(16) -0.0045(16)
    C15 0.0465(18) 0.086(2) 0.0455(17) 0.0145(17) -0.0083(14) -0.0217(17)
    C16 0.099(3) 0.0587(18) 0.109(3) -0.0026(19) -0.028(3) -0.032(2)
    C17 0.077(2) 0.106(3) 0.073(2) 0.011(2) -0.002(2) -0.053(2)
_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 C4 . 1.349(3) ?
    O1 H1 . 0.8200 ?
    O2 C11 . 1.235(3) ?
    O3 C14 . 1.413(4) ?
    O3 C13 . 1.426(4) ?
    N1 C7 . 1.395(4) ?
    N1 C17 . 1.448(4) ?
    N1 C16 . 1.458(4) ?
    N2 C11 . 1.359(3) ?
    N2 C15 . 1.461(4) ?
    N2 C12 . 1.463(3) ?
    C1 C2 . 1.370(3) ?
    C1 C10 . 1.413(4) ?
    C1 H1A . 0.9300 ?
    C2 C3 . 1.414(4) ?
    C2 C11 . 1.487(4) ?
    C3 C4 . 1.368(4) ?
    C3 H3A . 0.9300 ?
    C4 C5 . 1.426(3) ?
    C5 C6 . 1.407(4) ?
    C5 C10 . 1.412(4) ?
    C6 C7 . 1.387(4) ?
    C6 H6A . 0.9300 ?
    C7 C8 . 1.409(4) ?
    C8 C9 . 1.360(4) ?
    C8 H8A . 0.9300 ?
    C9 C10 . 1.411(4) ?
    C9 H9A . 0.9300 ?
    C12 C13 . 1.487(4) ?
    C12 H12A . 0.9700 ?
    C12 H12B . 0.9700 ?
    C13 H13A . 0.9700 ?
    C13 H13B . 0.9700 ?
    C14 C15 . 1.508(4) ?
    C14 H14A . 0.9700 ?
    C14 H14B . 0.9700 ?
    C15 H15A . 0.9700 ?
    C15 H15B . 0.9700 ?
    C16 H16A . 0.9600 ?
    C16 H16B . 0.9600 ?
    C16 H16C . 0.9600 ?
    C17 H17A . 0.9600 ?
    C17 H17B . 0.9600 ?
    C17 H17C . 0.9600 ?
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
    C4 O1 H1 . . 109.5 ?
    C14 O3 C13 . . 110.4(2) ?
    C7 N1 C17 . . 117.8(2) ?
    C7 N1 C16 . . 118.2(3) ?
    C17 N1 C16 . . 115.0(3) ?
    C11 N2 C15 . . 118.9(2) ?
    C11 N2 C12 . . 127.2(2) ?
    C15 N2 C12 . . 111.4(2) ?
    C2 C1 C10 . . 120.9(3) ?
    C2 C1 H1A . . 119.5 ?
    C10 C1 H1A . . 119.5 ?
    C1 C2 C3 . . 119.5(2) ?
    C1 C2 C11 . . 121.6(2) ?
    C3 C2 C11 . . 118.4(2) ?
    C4 C3 C2 . . 121.0(2) ?
    C4 C3 H3A . . 119.5 ?
    C2 C3 H3A . . 119.5 ?
    O1 C4 C3 . . 124.4(2) ?
    O1 C4 C5 . . 115.3(2) ?
    C3 C4 C5 . . 120.3(2) ?
    C6 C5 C10 . . 120.2(2) ?
    C6 C5 C4 . . 121.1(2) ?
    C10 C5 C4 . . 118.7(2) ?
    C7 C6 C5 . . 121.3(2) ?
    C7 C6 H6A . . 119.4 ?
    C5 C6 H6A . . 119.4 ?
    C6 C7 N1 . . 122.4(3) ?
    C6 C7 C8 . . 117.7(2) ?
    N1 C7 C8 . . 119.9(2) ?
    C9 C8 C7 . . 121.9(3) ?
    C9 C8 H8A . . 119.1 ?
    C7 C8 H8A . . 119.1 ?
    C8 C9 C10 . . 121.3(3) ?
    C8 C9 H9A . . 119.4 ?
    C10 C9 H9A . . 119.4 ?
    C9 C10 C5 . . 117.6(2) ?
    C9 C10 C1 . . 122.8(3) ?
    C5 C10 C1 . . 119.6(2) ?
    O2 C11 N2 . . 118.7(3) ?
    O2 C11 C2 . . 120.9(2) ?
    N2 C11 C2 . . 120.3(2) ?
    N2 C12 C13 . . 110.5(2) ?
    N2 C12 H12A . . 109.5 ?
    C13 C12 H12A . . 109.5 ?
    N2 C12 H12B . . 109.5 ?
    C13 C12 H12B . . 109.5 ?
    H12A C12 H12B . . 108.1 ?
    O3 C13 C12 . . 112.2(2) ?
    O3 C13 H13A . . 109.2 ?
    C12 C13 H13A . . 109.2 ?
    O3 C13 H13B . . 109.2 ?
    C12 C13 H13B . . 109.2 ?
    H13A C13 H13B . . 107.9 ?
    O3 C14 C15 . . 111.7(3) ?
    O3 C14 H14A . . 109.3 ?
    C15 C14 H14A . . 109.3 ?
    O3 C14 H14B . . 109.3 ?
    C15 C14 H14B . . 109.3 ?
    H14A C14 H14B . . 107.9 ?
    N2 C15 C14 . . 109.2(2) ?
    N2 C15 H15A . . 109.8 ?
    C14 C15 H15A . . 109.8 ?
    N2 C15 H15B . . 109.8 ?
    C14 C15 H15B . . 109.8 ?
    H15A C15 H15B . . 108.3 ?
    N1 C16 H16A . . 109.5 ?
    N1 C16 H16B . . 109.5 ?
    H16A C16 H16B . . 109.5 ?
    N1 C16 H16C . . 109.5 ?
    H16A C16 H16C . . 109.5 ?
    H16B C16 H16C . . 109.5 ?
    N1 C17 H17A . . 109.5 ?
    N1 C17 H17B . . 109.5 ?
    H17A C17 H17B . . 109.5 ?
    N1 C17 H17C . . 109.5 ?
    H17A C17 H17C . . 109.5 ?
    H17B C17 H17C . . 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
    C10 C1 C2 C3 . . . . -0.7(4) ?
    C10 C1 C2 C11 . . . . -172.5(2) ?
    C1 C2 C3 C4 . . . . 1.8(4) ?
    C11 C2 C3 C4 . . . . 173.8(2) ?
    C2 C3 C4 O1 . . . . 179.2(2) ?
    C2 C3 C4 C5 . . . . -2.4(4) ?
    O1 C4 C5 C6 . . . . 2.9(4) ?
    C3 C4 C5 C6 . . . . -175.7(2) ?
    O1 C4 C5 C10 . . . . -179.5(2) ?
    C3 C4 C5 C10 . . . . 2.0(4) ?
    C10 C5 C6 C7 . . . . -0.8(3) ?
    C4 C5 C6 C7 . . . . 176.9(2) ?
    C5 C6 C7 N1 . . . . -179.1(2) ?
    C5 C6 C7 C8 . . . . 3.4(4) ?
    C17 N1 C7 C6 . . . . -1.3(4) ?
    C16 N1 C7 C6 . . . . 144.3(3) ?
    C17 N1 C7 C8 . . . . 176.1(3) ?
    C16 N1 C7 C8 . . . . -38.3(4) ?
    C6 C7 C8 C9 . . . . -3.1(4) ?
    N1 C7 C8 C9 . . . . 179.3(3) ?
    C7 C8 C9 C10 . . . . 0.2(4) ?
    C8 C9 C10 C5 . . . . 2.5(4) ?
    C8 C9 C10 C1 . . . . -176.4(3) ?
    C6 C5 C10 C9 . . . . -2.2(3) ?
    C4 C5 C10 C9 . . . . -179.9(2) ?
    C6 C5 C10 C1 . . . . 176.7(2) ?
    C4 C5 C10 C1 . . . . -1.0(3) ?
    C2 C1 C10 C9 . . . . 179.2(2) ?
    C2 C1 C10 C5 . . . . 0.4(4) ?
    C15 N2 C11 O2 . . . . -6.4(4) ?
    C12 N2 C11 O2 . . . . 154.2(3) ?
    C15 N2 C11 C2 . . . . 170.5(3) ?
    C12 N2 C11 C2 . . . . -28.8(4) ?
    C1 C2 C11 O2 . . . . 138.2(3) ?
    C3 C2 C11 O2 . . . . -33.7(4) ?
    C1 C2 C11 N2 . . . . -38.7(4) ?
    C3 C2 C11 N2 . . . . 149.4(3) ?
    C11 N2 C12 C13 . . . . 144.1(3) ?
    C15 N2 C12 C13 . . . . -54.0(3) ?
    C14 O3 C13 C12 . . . . -57.6(3) ?
    N2 C12 C13 O3 . . . . 55.1(3) ?
    C13 O3 C14 C15 . . . . 58.8(3) ?
    C11 N2 C15 C14 . . . . -141.8(3) ?
    C12 N2 C15 C14 . . . . 54.6(3) ?
    O3 C14 C15 N2 . . . . -57.5(3) ?
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
    O1 H1 O2 3_654 0.82 1.82 2.631(3) 171.9 y
    C17 H17C Cg 2_664 0.96 2.80 3.533(2) 134.2 y
