##############################################################################
#                                                                            #
# 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 Acta Crystallographica 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.                                       #
#                                                                            #
# Software is freely available for graphical display of the structure(s)     #
# in this CIF. For information consult the CIF software page                 #
# http://www.iucr.org/resources/cif/software.                                #
#                                                                            #
# 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     'form.cif (version 2.0)'
_journal_data_validation_number     ?
_journal_date_recd_electronic     2012-03-04
_journal_date_accepted     2012-03-06
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2012
_journal_volume     68
_journal_issue      4
_journal_page_first     o1036
_journal_page_last     o1036
_journal_paper_category     QO
_journal_paper_doi     10.1107/S160053681200997X
_journal_coeditor_code     SU2388
_publ_contact_author_name     'Prof. Tahir, Muhammad Nawaz'
_publ_contact_author_address
;
Department of Physics
University of Sargodha
Punjab, Pakistan
;
_publ_contact_author_email     'dmntahir_uos@yahoo.com, h.kargar@pnu.ac.ir'
_publ_contact_author_fax     ?
_publ_contact_author_phone     ?
_publ_section_title
;
(<i>E</i>)-4-[(4-Diethylamino-2-hydroxybenzylidene)amino]benzoic acid
;
loop_
    _publ_author_name
    _publ_author_address
    'Kargar, Hadi'
;
Department of Chemistry,
Payame Noor University,
PO Box 19395-3697 Tehran,
I. R. of IRAN
;
    'Sharafi, Zahra'
;
Department of Chemistry,
Marvdasht Branch,
Islamic Azad University,
Marvdasht,
Iran
;
    'Kia, Reza'
;
      Department of Chemistry,
      Science and Research Branch,
      Islamic Azad University,
      Tehran,
      Iran
;
    'Tahir, Muhammad Nawaz'
;
Department of Physics
University of Sargodha
Punjab, Pakistan
;
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
(<i>E</i>)-4-[(4-Diethylamino-2-hydroxybenzylidene)amino]benzoic acid
;
_chemical_name_common
;
;
_chemical_formula_moiety     'C18 H20 N2 O3'
_chemical_formula_sum     'C18 H20 N2 O3'
_chemical_formula_iupac     'C18 H20 N2 O3'
_chemical_formula_weight     312.36
_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     12.4216(8)
_cell_length_b     8.1511(6)
_cell_length_c     16.0820(11)
_cell_angle_alpha     90.00
_cell_angle_beta     93.001(3)
_cell_angle_gamma     90.00
_cell_volume     1626.06(19)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     3270
_cell_measurement_theta_min     2.76
_cell_measurement_theta_max     28.75
_cell_measurement_temperature     296(2)
_exptl_crystal_description     block
_exptl_crystal_colour     'pale-yellow'
_exptl_crystal_size_max     0.25
_exptl_crystal_size_mid     0.12
_exptl_crystal_size_min     0.10
_exptl_crystal_density_diffrn     1.276
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     664
_exptl_absorpt_coefficient_mu     0.088
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(<i>SADABS</i>; Bruker, 2005)'
_exptl_absorpt_correction_T_min     0.9784
_exptl_absorpt_correction_T_max     0.9913
_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 SMART APEXII CCD area-detector
;
_diffrn_measurement_method     '\f and \w scans'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     11192
_diffrn_reflns_av_R_equivalents     0.0973
_diffrn_reflns_av_sigmaI/netI     0.1409
_diffrn_reflns_theta_min     2.54
_diffrn_reflns_theta_max     25.00
_diffrn_reflns_theta_full     25.00
_diffrn_measured_fraction_theta_max     0.998
_diffrn_measured_fraction_theta_full     0.998
_diffrn_reflns_limit_h_min     -14
_diffrn_reflns_limit_h_max     12
_diffrn_reflns_limit_k_min     -9
_diffrn_reflns_limit_k_max     9
_diffrn_reflns_limit_l_min     -19
_diffrn_reflns_limit_l_max     19
_diffrn_standards_number     0
_diffrn_standards_interval_count     .
_diffrn_standards_interval_time     .
_diffrn_standards_decay_%     ?
_refine_special_details
;
 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F^2^, conventional R-factors R are based
 on F, with F set to zero for negative F^2^. The threshold expression of
 F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F^2^ 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     2872
_reflns_number_gt     918
_reflns_threshold_expression     I>2\s(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.2308
_refine_ls_R_factor_gt     0.0575
_refine_ls_wR_factor_gt     0.0867
_refine_ls_wR_factor_ref     0.1327
_refine_ls_goodness_of_fit_ref     0.940
_refine_ls_restrained_S_all     0.940
_refine_ls_number_reflns     2872
_refine_ls_number_parameters     219
_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^)+(0.0393P)^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     0.000
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.137
_refine_diff_density_min     -0.126
_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'
_computing_data_collection     'APEX2 (Bruker, 2005)'
_computing_cell_refinement     'SAINT (Bruker, 2005)'
_computing_data_reduction     'SAINT (Bruker, 2005)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics     'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
                             'SHELXTL (Sheldrick, 2008) and 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_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_symmetry_multiplicity
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    C C1 0.9492(3) 0.4842(5) 0.8861(2) 0.0584(12) Uani d . 1 1 . .
    C C2 0.9076(3) 0.4702(5) 0.7993(2) 0.0508(11) Uani d . 1 1 . .
    C C3 0.8265(3) 0.3620(5) 0.7757(2) 0.0684(13) Uani d . 1 1 . .
    H H18 0.7990 0.2917 0.8150 0.082 Uiso calc R 1 1 . .
    C C4 0.7858(3) 0.3574(5) 0.6946(2) 0.0703(13) Uani d . 1 1 . .
    H H17 0.7299 0.2852 0.6801 0.084 Uiso calc R 1 1 . .
    C C5 0.8256(3) 0.4564(5) 0.6347(2) 0.0541(12) Uani d . 1 1 . .
    C C6 0.9084(3) 0.5642(5) 0.6578(2) 0.0657(13) Uani d . 1 1 . .
    H H10 0.9371 0.6327 0.6184 0.079 Uiso calc R 1 1 . .
    C C7 0.9481(3) 0.5692(5) 0.7398(2) 0.0633(12) Uani d . 1 1 . .
    H H11 1.0036 0.6416 0.7547 0.076 Uiso calc R 1 1 . .
    C C8 0.8135(3) 0.5152(5) 0.4913(2) 0.0627(13) Uani d . 1 1 . .
    H H7 0.8806 0.5655 0.4982 0.075 Uiso calc R 1 1 . .
    C C9 0.7599(3) 0.5179(5) 0.4096(2) 0.0507(11) Uani d . 1 1 . .
    C C10 0.8031(3) 0.5970(5) 0.3437(2) 0.0644(12) Uani d . 1 1 . .
    H H5 0.8700 0.6476 0.3520 0.077 Uiso calc R 1 1 . .
    C C11 0.7519(3) 0.6043(5) 0.2663(2) 0.0627(12) Uani d . 1 1 . .
    H H4 0.7842 0.6589 0.2234 0.075 Uiso calc R 1 1 . .
    C C12 0.6503(4) 0.5293(5) 0.2515(2) 0.0655(13) Uani d . 1 1 A .
    C C13 0.6062(3) 0.4454(5) 0.3171(2) 0.0696(14) Uani d . 1 1 . .
    H H15 0.5408 0.3909 0.3083 0.084 Uiso calc R 1 1 . .
    C C14 0.6582(4) 0.4422(5) 0.3949(2) 0.0614(12) Uani d . 1 1 . .
    C C15 0.6378(3) 0.6430(6) 0.1074(2) 0.0862(15) Uani d . 1 1 A .
    H H2A 0.6707 0.7408 0.1319 0.103 Uiso calc R 1 1 . .
    H H2B 0.5769 0.6770 0.0713 0.103 Uiso calc R 1 1 . .
    C C16 0.7176(4) 0.5578(5) 0.0570(3) 0.1024(17) Uani d . 1 1 . .
    H H1A 0.7796 0.5285 0.0920 0.154 Uiso calc R 1 1 . .
    H H1B 0.7391 0.6293 0.0134 0.154 Uiso calc R 1 1 . .
    H H1C 0.6856 0.4604 0.0329 0.154 Uiso calc R 1 1 . .
    C C17 0.4751(11) 0.5013(14) 0.1607(7) 0.089(5) Uani d P 0.549(11) 1 A 1
    H H17A 0.4373 0.5097 0.2118 0.107 Uiso calc PR 0.549(11) 1 A 1
    H H17B 0.4407 0.5708 0.1182 0.107 Uiso calc PR 0.549(11) 1 A 1
    C C18 0.4858(16) 0.3342(18) 0.1334(11) 0.111(6) Uani d P 0.549(11) 1 A 1
    H H18A 0.4156 0.2891 0.1200 0.167 Uiso calc PR 0.549(11) 1 A 1
    H H18B 0.5212 0.2706 0.1771 0.167 Uiso calc PR 0.549(11) 1 A 1
    H H18C 0.5277 0.3313 0.0850 0.167 Uiso calc PR 0.549(11) 1 A 1
    C C17A 0.5142(16) 0.405(2) 0.1518(10) 0.058(5) Uani d P 0.451(11) 1 A 2
    H H17C 0.5183 0.3745 0.0937 0.070 Uiso calc PR 0.451(11) 1 A 2
    H H17D 0.5286 0.3077 0.1855 0.070 Uiso calc PR 0.451(11) 1 A 2
    C C18A 0.40179(14) 0.4703(4) 0.16718(11) 0.075(4) Uani d P 0.451(11) 1 A 2
    H H18D 0.3490 0.3878 0.1523 0.112 Uiso calc PR 0.451(11) 1 A 2
    H H18E 0.3880 0.5665 0.1339 0.112 Uiso calc PR 0.451(11) 1 A 2
    H H18F 0.3977 0.4977 0.2250 0.112 Uiso calc PR 0.451(11) 1 A 2
    N N1 0.77425(12) 0.44793(19) 0.55449(9) 0.0639(11) Uani d R 1 1 . .
    N N2 0.59881(15) 0.5375(3) 0.17449(16) 0.0925(14) Uani d R 1 1 . .
    O O1 1.00875(12) 0.59948(19) 0.90912(8) 0.0827(10) Uani d R 1 1 . .
    O O2 0.91877(12) 0.37246(19) 0.93606(10) 0.0889(10) Uani d R 1 1 . .
    H H2 0.9476 0.3876 0.9825 0.133 Uiso calc R 1 1 . .
    O O3 0.6110(2) 0.3604(4) 0.45575(15) 0.0883(10) Uani d . 1 1 . .
    H H3 0.6443 0.3772 0.5003 0.132 Uiso calc R 1 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
    C1 0.061(3) 0.068(3) 0.045(3) 0.010(3) -0.004(2) 0.005(2)
    C2 0.049(3) 0.055(3) 0.047(3) 0.003(2) -0.007(2) -0.001(2)
    C3 0.078(3) 0.078(4) 0.049(3) -0.012(3) -0.002(2) 0.009(2)
    C4 0.078(3) 0.078(4) 0.053(3) -0.026(3) -0.010(3) 0.005(3)
    C5 0.065(3) 0.053(3) 0.044(2) 0.003(2) -0.005(2) -0.004(2)
    C6 0.078(4) 0.072(3) 0.046(3) -0.016(3) -0.001(2) 0.005(2)
    C7 0.068(3) 0.066(3) 0.055(3) -0.016(2) -0.009(2) 0.000(2)
    C8 0.069(3) 0.058(3) 0.060(3) 0.004(2) -0.007(3) -0.013(2)
    C9 0.056(3) 0.051(3) 0.044(3) 0.000(2) -0.004(2) -0.003(2)
    C10 0.064(3) 0.076(3) 0.054(3) -0.005(3) 0.004(2) 0.003(3)
    C11 0.068(3) 0.076(3) 0.043(3) -0.010(3) -0.005(2) 0.008(2)
    C12 0.064(3) 0.081(4) 0.050(3) -0.011(3) -0.008(3) 0.006(3)
    C13 0.073(3) 0.085(4) 0.050(3) -0.024(3) -0.011(3) 0.007(3)
    C14 0.077(4) 0.058(3) 0.049(3) -0.011(3) 0.006(3) 0.009(2)
    C15 0.076(4) 0.121(4) 0.060(3) 0.000(3) -0.011(3) 0.016(3)
    C16 0.111(5) 0.116(5) 0.079(3) 0.000(3) -0.002(3) -0.005(3)
    C17 0.112(15) 0.077(10) 0.078(7) 0.023(9) 0.002(7) 0.012(7)
    C18 0.138(15) 0.088(14) 0.109(13) -0.014(10) 0.007(9) -0.011(9)
    C17A 0.076(11) 0.055(14) 0.040(7) 0.008(10) -0.024(7) -0.009(9)
    C18A 0.034(7) 0.100(11) 0.090(8) 0.013(6) 0.000(6) 0.013(7)
    N1 0.080(3) 0.066(3) 0.045(2) -0.0010(19) -0.007(2) 0.0019(19)
    N2 0.071(3) 0.155(4) 0.050(2) -0.037(3) -0.015(2) 0.022(3)
    O1 0.097(2) 0.089(2) 0.0590(19) -0.0284(19) -0.0243(16) 0.0038(17)
    O2 0.124(3) 0.090(2) 0.0495(18) -0.023(2) -0.0197(17) 0.0063(17)
    O3 0.105(3) 0.105(2) 0.0537(18) -0.042(2) -0.0093(17) 0.0086(19)
_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
    C1 O1 . 1.240(4) ?
    C1 O2 . 1.284(4) ?
    C1 C2 . 1.468(4) ?
    C2 C7 . 1.368(4) ?
    C2 C3 . 1.377(4) ?
    C3 C4 . 1.374(4) ?
    C3 H18 . 0.9300 ?
    C4 C5 . 1.369(4) ?
    C4 H17 . 0.9300 ?
    C5 C6 . 1.389(4) ?
    C5 N1 . 1.410(4) ?
    C6 C7 . 1.383(5) ?
    C6 H10 . 0.9300 ?
    C7 H11 . 0.9300 ?
    C8 N1 . 1.274(4) ?
    C8 C9 . 1.441(4) ?
    C8 H7 . 0.9300 ?
    C9 C10 . 1.374(4) ?
    C9 C14 . 1.414(5) ?
    C10 C11 . 1.370(4) ?
    C10 H5 . 0.9300 ?
    C11 C12 . 1.411(5) ?
    C11 H4 . 0.9300 ?
    C12 N2 . 1.365(4) ?
    C12 C13 . 1.394(5) ?
    C13 C14 . 1.379(5) ?
    C13 H15 . 0.9300 ?
    C14 O3 . 1.344(4) ?
    C15 N2 . 1.481(4) ?
    C15 C16 . 1.485(5) ?
    C15 H2A . 0.9700 ?
    C15 H2B . 0.9700 ?
    C16 H1A . 0.9600 ?
    C16 H1B . 0.9600 ?
    C16 H1C . 0.9600 ?
    C17 C18 . 1.440(19) ?
    C17 N2 . 1.569(14) ?
    C17 H17A . 0.9700 ?
    C17 H17B . 0.9700 ?
    C18 H18A . 0.9600 ?
    C18 H18B . 0.9600 ?
    C18 H18C . 0.9600 ?
    C17A C18A . 1.53(2) ?
    C17A N2 . 1.538(15) ?
    C17A H17C . 0.9700 ?
    C17A H17D . 0.9700 ?
    C18A H18D . 0.9600 ?
    C18A H18E . 0.9600 ?
    C18A H18F . 0.9600 ?
    O2 H2 . 0.8200 ?
    O3 H3 . 0.8200 ?
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 O2 . . 122.8(3) ?
    O1 C1 C2 . . 121.2(3) ?
    O2 C1 C2 . . 116.0(4) ?
    C7 C2 C3 . . 118.4(3) ?
    C7 C2 C1 . . 119.7(4) ?
    C3 C2 C1 . . 121.9(4) ?
    C4 C3 C2 . . 120.4(4) ?
    C4 C3 H18 . . 119.8 ?
    C2 C3 H18 . . 119.8 ?
    C5 C4 C3 . . 121.6(4) ?
    C5 C4 H17 . . 119.2 ?
    C3 C4 H17 . . 119.2 ?
    C4 C5 C6 . . 118.3(3) ?
    C4 C5 N1 . . 116.9(4) ?
    C6 C5 N1 . . 124.7(4) ?
    C7 C6 C5 . . 119.7(4) ?
    C7 C6 H10 . . 120.1 ?
    C5 C6 H10 . . 120.1 ?
    C2 C7 C6 . . 121.6(4) ?
    C2 C7 H11 . . 119.2 ?
    C6 C7 H11 . . 119.2 ?
    N1 C8 C9 . . 123.8(4) ?
    N1 C8 H7 . . 118.1 ?
    C9 C8 H7 . . 118.1 ?
    C10 C9 C14 . . 117.2(4) ?
    C10 C9 C8 . . 122.0(4) ?
    C14 C9 C8 . . 120.8(4) ?
    C11 C10 C9 . . 122.7(4) ?
    C11 C10 H5 . . 118.7 ?
    C9 C10 H5 . . 118.7 ?
    C10 C11 C12 . . 120.2(4) ?
    C10 C11 H4 . . 119.9 ?
    C12 C11 H4 . . 119.9 ?
    N2 C12 C13 . . 121.8(4) ?
    N2 C12 C11 . . 120.3(4) ?
    C13 C12 C11 . . 118.0(4) ?
    C14 C13 C12 . . 120.8(4) ?
    C14 C13 H15 . . 119.6 ?
    C12 C13 H15 . . 119.6 ?
    O3 C14 C13 . . 117.9(4) ?
    O3 C14 C9 . . 121.0(4) ?
    C13 C14 C9 . . 121.1(4) ?
    N2 C15 C16 . . 112.3(4) ?
    N2 C15 H2A . . 109.1 ?
    C16 C15 H2A . . 109.1 ?
    N2 C15 H2B . . 109.1 ?
    C16 C15 H2B . . 109.1 ?
    H2A C15 H2B . . 107.9 ?
    C15 C16 H1A . . 109.5 ?
    C15 C16 H1B . . 109.5 ?
    H1A C16 H1B . . 109.5 ?
    C15 C16 H1C . . 109.5 ?
    H1A C16 H1C . . 109.5 ?
    H1B C16 H1C . . 109.5 ?
    C18 C17 N2 . . 96.6(12) ?
    C18 C17 H17A . . 112.4 ?
    N2 C17 H17A . . 112.4 ?
    C18 C17 H17B . . 112.4 ?
    N2 C17 H17B . . 112.4 ?
    H17A C17 H17B . . 110.0 ?
    C18A C17A N2 . . 109.6(11) ?
    C18A C17A H17C . . 109.8 ?
    N2 C17A H17C . . 109.8 ?
    C18A C17A H17D . . 109.8 ?
    N2 C17A H17D . . 109.8 ?
    H17C C17A H17D . . 108.2 ?
    C17A C18A H18D . . 109.5 ?
    C17A C18A H18E . . 109.5 ?
    H18D C18A H18E . . 109.5 ?
    C17A C18A H18F . . 109.5 ?
    H18D C18A H18F . . 109.5 ?
    H18E C18A H18F . . 109.5 ?
    C8 N1 C5 . . 122.4(3) ?
    C12 N2 C15 . . 122.2(3) ?
    C12 N2 C17A . . 117.5(7) ?
    C15 N2 C17A . . 118.8(7) ?
    C12 N2 C17 . . 121.8(5) ?
    C15 N2 C17 . . 111.2(5) ?
    C1 O2 H2 . . 109.5 ?
    C14 O3 H3 . . 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 C7 . . . . 10.7(6) ?
    O2 C1 C2 C7 . . . . -170.5(3) ?
    O1 C1 C2 C3 . . . . -167.8(4) ?
    O2 C1 C2 C3 . . . . 11.1(6) ?
    C7 C2 C3 C4 . . . . -1.5(6) ?
    C1 C2 C3 C4 . . . . 176.9(4) ?
    C2 C3 C4 C5 . . . . 1.4(6) ?
    C3 C4 C5 C6 . . . . -0.5(6) ?
    C3 C4 C5 N1 . . . . -176.7(3) ?
    C4 C5 C6 C7 . . . . -0.1(6) ?
    N1 C5 C6 C7 . . . . 175.8(3) ?
    C3 C2 C7 C6 . . . . 0.9(6) ?
    C1 C2 C7 C6 . . . . -177.6(4) ?
    C5 C6 C7 C2 . . . . -0.1(6) ?
    N1 C8 C9 C10 . . . . 177.6(4) ?
    N1 C8 C9 C14 . . . . -0.6(6) ?
    C14 C9 C10 C11 . . . . 0.0(6) ?
    C8 C9 C10 C11 . . . . -178.2(4) ?
    C9 C10 C11 C12 . . . . 0.2(6) ?
    C10 C11 C12 N2 . . . . 179.6(4) ?
    C10 C11 C12 C13 . . . . -1.5(6) ?
    N2 C12 C13 C14 . . . . -178.3(4) ?
    C11 C12 C13 C14 . . . . 2.8(6) ?
    C12 C13 C14 O3 . . . . 179.4(4) ?
    C12 C13 C14 C9 . . . . -2.7(6) ?
    C10 C9 C14 O3 . . . . 179.1(4) ?
    C8 C9 C14 O3 . . . . -2.6(6) ?
    C10 C9 C14 C13 . . . . 1.2(6) ?
    C8 C9 C14 C13 . . . . 179.5(4) ?
    C9 C8 N1 C5 . . . . -175.9(3) ?
    C4 C5 N1 C8 . . . . -169.4(3) ?
    C6 C5 N1 C8 . . . . 14.6(5) ?
    C13 C12 N2 C15 . . . . 172.2(4) ?
    C11 C12 N2 C15 . . . . -9.0(5) ?
    C13 C12 N2 C17A . . . . -21.8(10) ?
    C11 C12 N2 C17A . . . . 157.0(9) ?
    C13 C12 N2 C17 . . . . 18.6(7) ?
    C11 C12 N2 C17 . . . . -162.5(6) ?
    C16 C15 N2 C12 . . . . 88.2(4) ?
    C16 C15 N2 C17A . . . . -77.6(10) ?
    C16 C15 N2 C17 . . . . -115.7(5) ?
    C18A C17A N2 C12 . . . . 97.2(10) ?
    C18A C17A N2 C15 . . . . -96.3(11) ?
    C18A C17A N2 C17 . . . . -9.9(8) ?
    C18 C17 N2 C12 . . . . -98.4(11) ?
    C18 C17 N2 C15 . . . . 105.4(10) ?
    C18 C17 N2 C17A . . . . -4.7(18) ?
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
    O3 H3 N1 . 0.82 1.88 2.609(3) 147 y
    O2 H2 O1 3_767 0.82 1.80 2.613(2) 170 y