##############################################################################
###                                                                        ###
###        Electronic paper (Acta Crystallographica Section E)             ###
###                                                                        ###
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#                                                                            #
# 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                #
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##############################################################################
                                             
data_global
_audit_creation_method     'from SHELXL97 CIF and IUCr SHELXL97-template'
_journal_date_recd_electronic     2006-11-08
_journal_date_accepted     2006-11-08
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2006
_journal_volume     62
_journal_issue     12
_journal_page_first     o5574
_journal_page_last     o5575
_journal_paper_category     EO
_journal_coeditor_code     HB2198
_publ_contact_author_name     ' Wang, Hai-bo'
_publ_contact_author_address
;
Department of Applied Chemistry
College of Science
Nanjing University of Technolgy
Xinmofan Road No.5 Nanjing
Nanjing 210009
People's Republic of China
;
_publ_contact_author_email     wanghaibo@njut.edu.cn
_publ_contact_author_fax     '86 25  83369345'
_publ_contact_author_phone     '86 25 83587440'
_publ_section_title
;
N-(2,6-Dimethylphenyl)-2-{2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-
5-yl]phenoxy}acetamide
;
loop_
    _publ_author_name
    _publ_author_address
    'Ding, Wei-Lin'
;
Department of Applied Chemistry
College of Science
Nanjing University of Technolgy
Xinmofan Road No. 5 Nanjing
Nanjing 210009
People's Republic of China
;
    'Tan, Shu-Bo'
;
Department of Applied Chemistry
College of Science
Nanjing University of Technolgy
Xinmofan Road No. 5 Nanjing
Nanjing 210009
People's Republic of China
;
    'Xing, Zhi-Tao'
;
Department of Applied Chemistry
College of Science
Nanjing University of Technolgy
Xinmofan Road No. 5 Nanjing
Nanjing 210009
People's Republic of China
;
    'Wang, Pin-Liang'
;
Department of Applied Chemistry
College of Science
Nanjing University of Technolgy
Xinmofan Road No. 5 Nanjing
Nanjing 210009
People's Republic of China
;
    'Wang, Hai-Bo'
;
Department of Applied Chemistry
College of Science
Nanjing University of Technolgy
Xinmofan Road No. 5 Nanjing
Nanjing 210009
People's Republic of China
;
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
N-(2,6-Dimethylphenyl)-2-{2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-
5-yl]phenoxy}acetamide
;
_chemical_name_common     ?
_chemical_formula_moiety     'C25 H23 N3 O4'
_chemical_formula_sum     'C25 H23 N3 O4'
_chemical_formula_iupac     'C25 H23 N3 O4'
_chemical_formula_weight     429.46
_chemical_melting_point     ?
_symmetry_cell_setting     Triclinic
_symmetry_space_group_name_H-M     'P -1'
_symmetry_space_group_name_Hall     '-P 1'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, -y, -z'
_cell_length_a     8.0360(16)
_cell_length_b     11.692(2)
_cell_length_c     12.780(3)
_cell_angle_alpha     66.93(3)
_cell_angle_beta     85.56(3)
_cell_angle_gamma     81.18(3)
_cell_volume     1091.5(4)
_cell_formula_units_Z     2
_cell_measurement_reflns_used     25
_cell_measurement_theta_min     9
_cell_measurement_theta_max     12
_cell_measurement_temperature     293(2)
_exptl_crystal_description     Block
_exptl_crystal_colour     Colourless
_exptl_crystal_size_max     0.30
_exptl_crystal_size_mid     0.20
_exptl_crystal_size_min     0.10
_exptl_crystal_density_diffrn     1.307
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     452
_exptl_absorpt_coefficient_mu     0.090
_exptl_absorpt_correction_type     psi-scan
_exptl_absorpt_process_details     '(North et al.,  1968)'
_exptl_absorpt_correction_T_min     0.974
_exptl_absorpt_correction_T_max     0.991
_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     'Enraf--Nonius CAD-4'
_diffrn_measurement_method     ω/2θ
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     4271
_diffrn_reflns_av_R_equivalents     0.0000
_diffrn_reflns_av_sigmaI/netI     0.0375
_diffrn_reflns_theta_min     1.73
_diffrn_reflns_theta_max     25.97
_diffrn_reflns_theta_full     25.97
_diffrn_measured_fraction_theta_max     1.000
_diffrn_measured_fraction_theta_full     1.000
_diffrn_reflns_limit_h_min     -9
_diffrn_reflns_limit_h_max     9
_diffrn_reflns_limit_k_min     -12
_diffrn_reflns_limit_k_max     14
_diffrn_reflns_limit_l_min     0
_diffrn_reflns_limit_l_max     15
_diffrn_standards_number     3
_diffrn_standards_interval_count     200
_diffrn_standards_interval_time     120
_diffrn_standards_decay_%     0
_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     4271
_reflns_number_gt     2740
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0935
_refine_ls_R_factor_gt     0.0586
_refine_ls_wR_factor_gt     0.1538
_refine_ls_wR_factor_ref     0.1691
_refine_ls_goodness_of_fit_ref     1.068
_refine_ls_restrained_S_all     1.068
_refine_ls_number_reflns     4271
_refine_ls_number_parameters     289
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0809P)²+0.1494P] 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     0.305
_refine_diff_density_min     -0.243
_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     'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_cell_refinement     'CAD-4 Software'
_computing_data_reduction     'XCAD4 (Harms & Wocadlo, 1995)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics     'SHELXTL (Siemens, 1996)'
_computing_publication_material     '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
    O O1 -0.1472(3) 1.0792(2) 0.35968(18) 0.0837(7) Uani d . 1 . .
    O O2 0.2570(2) 1.13202(15) -0.11728(15) 0.0631(5) Uani d . 1 . .
    O O3 0.5234(2) 0.79004(16) -0.07785(15) 0.0668(5) Uani d . 1 . .
    O O4 0.6533(2) 0.47606(16) 0.09651(15) 0.0673(5) Uani d . 1 . .
    N N1 0.1663(3) 1.1272(2) -0.01782(19) 0.0650(6) Uani d . 1 . .
    N N2 0.2958(2) 0.93490(17) 0.00285(16) 0.0480(5) Uani d . 1 . .
    N N3 0.4544(3) 0.62721(18) 0.11566(17) 0.0538(5) Uani d . 1 . .
    H H3A 0.4142 0.7054 0.0865 0.065 Uiso calc R 1 . .
    C C1 -0.1885(5) 1.2080(3) 0.2906(3) 0.0943(11) Uani d . 1 . .
    H H1B -0.2589 1.2490 0.3334 0.141 Uiso calc R 1 . .
    H H1C -0.2475 1.2163 0.2250 0.141 Uiso calc R 1 . .
    H H1D -0.0871 1.2462 0.2667 0.141 Uiso calc R 1 . .
    C C2 -0.0455(3) 1.0053(3) 0.3135(2) 0.0595(7) Uani d . 1 . .
    C C3 -0.0038(4) 0.8816(3) 0.3856(3) 0.0708(8) Uani d . 1 . .
    H H3B -0.0452 0.8541 0.4602 0.085 Uiso calc R 1 . .
    C C4 0.0973(4) 0.7995(3) 0.3488(2) 0.0737(8) Uani d . 1 . .
    H H4A 0.1226 0.7160 0.3977 0.088 Uiso calc R 1 . .
    C C5 0.1624(4) 0.8402(2) 0.2386(2) 0.0625(7) Uani d . 1 . .
    H H5A 0.2332 0.7847 0.2139 0.075 Uiso calc R 1 . .
    C C6 0.1220(3) 0.9632(2) 0.1661(2) 0.0489(6) Uani d . 1 . .
    C C7 0.0161(3) 1.0463(2) 0.2036(2) 0.0527(6) Uani d . 1 . .
    H H7A -0.0125 1.1293 0.1544 0.063 Uiso calc R 1 . .
    C C8 0.1937(3) 1.0097(2) 0.0495(2) 0.0472(6) Uani d . 1 . .
    C C9 0.3296(3) 1.0141(2) -0.0983(2) 0.0463(6) Uani d . 1 . .
    C C10 0.4299(3) 0.9977(2) -0.1926(2) 0.0483(6) Uani d . 1 . .
    C C11 0.4302(4) 1.0973(3) -0.2982(2) 0.0647(7) Uani d . 1 . .
    H H11A 0.3660 1.1738 -0.3076 0.078 Uiso calc R 1 . .
    C C12 0.5234(4) 1.0843(3) -0.3885(2) 0.0747(9) Uani d . 1 . .
    H H12A 0.5211 1.1515 -0.4585 0.090 Uiso calc R 1 . .
    C C13 0.6194(4) 0.9729(3) -0.3756(2) 0.0671(8) Uani d . 1 . .
    H H13A 0.6835 0.9650 -0.4368 0.081 Uiso calc R 1 . .
    C C14 0.6225(3) 0.8726(3) -0.2734(2) 0.0603(7) Uani d . 1 . .
    H H14A 0.6878 0.7969 -0.2656 0.072 Uiso calc R 1 . .
    C C15 0.5283(3) 0.8841(2) -0.1818(2) 0.0505(6) Uani d . 1 . .
    C C16 0.6281(3) 0.6747(2) -0.0555(2) 0.0561(7) Uani d . 1 . .
    H H16A 0.7452 0.6864 -0.0564 0.067 Uiso calc R 1 . .
    H H16B 0.6140 0.6429 -0.1134 0.067 Uiso calc R 1 . .
    C C17 0.5797(3) 0.5831(2) 0.0598(2) 0.0525(6) Uani d . 1 . .
    C C18 0.1096(4) 0.5862(3) 0.1221(3) 0.0771(9) Uani d . 1 . .
    H H18A 0.1732 0.6365 0.0584 0.116 Uiso calc R 1 . .
    H H18B 0.0134 0.6380 0.1367 0.116 Uiso calc R 1 . .
    H H18C 0.0726 0.5211 0.1052 0.116 Uiso calc R 1 . .
    C C19 0.6646(4) 0.5266(3) 0.3139(2) 0.0695(8) Uani d . 1 . .
    H H19A 0.6927 0.5805 0.2379 0.104 Uiso calc R 1 . .
    H H19B 0.7404 0.4495 0.3362 0.104 Uiso calc R 1 . .
    H H19C 0.6740 0.5673 0.3650 0.104 Uiso calc R 1 . .
    C C20 0.3855(3) 0.5494(2) 0.2217(2) 0.0497(6) Uani d . 1 . .
    C C21 0.4858(3) 0.4989(2) 0.3179(2) 0.0522(6) Uani d . 1 . .
    C C22 0.4162(4) 0.4220(2) 0.4186(2) 0.0657(8) Uani d . 1 . .
    H H22A 0.4815 0.3857 0.4834 0.079 Uiso calc R 1 . .
    C C23 0.2536(4) 0.3985(3) 0.4250(3) 0.0737(9) Uani d . 1 . .
    H H23A 0.2094 0.3466 0.4936 0.088 Uiso calc R 1 . .
    C C24 0.1553(4) 0.4515(3) 0.3298(3) 0.0705(8) Uani d . 1 . .
    H H24A 0.0443 0.4358 0.3354 0.085 Uiso calc R 1 . .
    C C25 0.2187(3) 0.5281(2) 0.2255(2) 0.0561(6) Uani d . 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 C2 . 1.367(3) ?
    O1 C1 . 1.418(4) ?
    O2 C9 . 1.347(3) ?
    O2 N1 . 1.401(3) ?
    O3 C15 . 1.355(3) ?
    O3 C16 . 1.412(3) ?
    O4 C17 . 1.221(3) ?
    N1 C8 . 1.298(3) ?
    N2 C9 . 1.298(3) ?
    N2 C8 . 1.381(3) ?
    N3 C17 . 1.344(3) ?
    N3 C20 . 1.430(3) ?
    N3 H3A . 0.8600 ?
    C1 H1B . 0.9600 ?
    C1 H1C . 0.9600 ?
    C1 H1D . 0.9600 ?
    C2 C7 . 1.373(4) ?
    C2 C3 . 1.381(4) ?
    C3 C4 . 1.364(4) ?
    C3 H3B . 0.9300 ?
    C4 C5 . 1.386(4) ?
    C4 H4A . 0.9300 ?
    C5 C6 . 1.375(3) ?
    C5 H5A . 0.9300 ?
    C6 C7 . 1.395(3) ?
    C6 C8 . 1.475(3) ?
    C7 H7A . 0.9300 ?
    C9 C10 . 1.457(3) ?
    C10 C11 . 1.395(3) ?
    C10 C15 . 1.399(3) ?
    C11 C12 . 1.372(4) ?
    C11 H11A . 0.9300 ?
    C12 C13 . 1.365(4) ?
    C12 H12A . 0.9300 ?
    C13 C14 . 1.370(4) ?
    C13 H13A . 0.9300 ?
    C14 C15 . 1.385(3) ?
    C14 H14A . 0.9300 ?
    C16 C17 . 1.507(3) ?
    C16 H16A . 0.9700 ?
    C16 H16B . 0.9700 ?
    C18 C25 . 1.507(4) ?
    C18 H18A . 0.9600 ?
    C18 H18B . 0.9600 ?
    C18 H18C . 0.9600 ?
    C19 C21 . 1.513(4) ?
    C19 H19A . 0.9600 ?
    C19 H19B . 0.9600 ?
    C19 H19C . 0.9600 ?
    C20 C25 . 1.394(4) ?
    C20 C21 . 1.395(4) ?
    C21 C22 . 1.383(4) ?
    C22 C23 . 1.366(4) ?
    C22 H22A . 0.9300 ?
    C23 C24 . 1.376(4) ?
    C23 H23A . 0.9300 ?
    C24 C25 . 1.393(4) ?
    C24 H24A . 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
    C2 O1 C1 . . 118.0(2) ?
    C9 O2 N1 . . 106.57(18) ?
    C15 O3 C16 . . 120.00(19) ?
    C8 N1 O2 . . 103.75(19) ?
    C9 N2 C8 . . 102.74(19) ?
    C17 N3 C20 . . 122.6(2) ?
    C17 N3 H3A . . 118.7 ?
    C20 N3 H3A . . 118.7 ?
    O1 C1 H1B . . 109.5 ?
    O1 C1 H1C . . 109.5 ?
    H1B C1 H1C . . 109.5 ?
    O1 C1 H1D . . 109.5 ?
    H1B C1 H1D . . 109.5 ?
    H1C C1 H1D . . 109.5 ?
    O1 C2 C7 . . 124.6(3) ?
    O1 C2 C3 . . 115.7(2) ?
    C7 C2 C3 . . 119.7(2) ?
    C4 C3 C2 . . 120.7(3) ?
    C4 C3 H3B . . 119.6 ?
    C2 C3 H3B . . 119.6 ?
    C3 C4 C5 . . 120.1(3) ?
    C3 C4 H4A . . 120.0 ?
    C5 C4 H4A . . 120.0 ?
    C6 C5 C4 . . 119.7(2) ?
    C6 C5 H5A . . 120.2 ?
    C4 C5 H5A . . 120.2 ?
    C5 C6 C7 . . 120.0(2) ?
    C5 C6 C8 . . 120.7(2) ?
    C7 C6 C8 . . 119.3(2) ?
    C2 C7 C6 . . 119.8(2) ?
    C2 C7 H7A . . 120.1 ?
    C6 C7 H7A . . 120.1 ?
    N1 C8 N2 . . 114.3(2) ?
    N1 C8 C6 . . 121.7(2) ?
    N2 C8 C6 . . 124.0(2) ?
    N2 C9 O2 . . 112.7(2) ?
    N2 C9 C10 . . 131.7(2) ?
    O2 C9 C10 . . 115.6(2) ?
    C11 C10 C15 . . 117.7(2) ?
    C11 C10 C9 . . 120.0(2) ?
    C15 C10 C9 . . 122.3(2) ?
    C12 C11 C10 . . 121.2(3) ?
    C12 C11 H11A . . 119.4 ?
    C10 C11 H11A . . 119.4 ?
    C13 C12 C11 . . 120.0(3) ?
    C13 C12 H12A . . 120.0 ?
    C11 C12 H12A . . 120.0 ?
    C12 C13 C14 . . 120.7(3) ?
    C12 C13 H13A . . 119.6 ?
    C14 C13 H13A . . 119.6 ?
    C13 C14 C15 . . 119.8(3) ?
    C13 C14 H14A . . 120.1 ?
    C15 C14 H14A . . 120.1 ?
    O3 C15 C14 . . 123.9(2) ?
    O3 C15 C10 . . 115.5(2) ?
    C14 C15 C10 . . 120.5(2) ?
    O3 C16 C17 . . 108.33(19) ?
    O3 C16 H16A . . 110.0 ?
    C17 C16 H16A . . 110.0 ?
    O3 C16 H16B . . 110.0 ?
    C17 C16 H16B . . 110.0 ?
    H16A C16 H16B . . 108.4 ?
    O4 C17 N3 . . 124.3(2) ?
    O4 C17 C16 . . 119.7(2) ?
    N3 C17 C16 . . 116.0(2) ?
    C25 C18 H18A . . 109.5 ?
    C25 C18 H18B . . 109.5 ?
    H18A C18 H18B . . 109.5 ?
    C25 C18 H18C . . 109.5 ?
    H18A C18 H18C . . 109.5 ?
    H18B C18 H18C . . 109.5 ?
    C21 C19 H19A . . 109.5 ?
    C21 C19 H19B . . 109.5 ?
    H19A C19 H19B . . 109.5 ?
    C21 C19 H19C . . 109.5 ?
    H19A C19 H19C . . 109.5 ?
    H19B C19 H19C . . 109.5 ?
    C25 C20 C21 . . 122.3(2) ?
    C25 C20 N3 . . 118.5(2) ?
    C21 C20 N3 . . 119.3(2) ?
    C22 C21 C20 . . 117.8(2) ?
    C22 C21 C19 . . 120.4(3) ?
    C20 C21 C19 . . 121.9(2) ?
    C23 C22 C21 . . 121.4(3) ?
    C23 C22 H22A . . 119.3 ?
    C21 C22 H22A . . 119.3 ?
    C22 C23 C24 . . 120.0(3) ?
    C22 C23 H23A . . 120.0 ?
    C24 C23 H23A . . 120.0 ?
    C23 C24 C25 . . 121.4(3) ?
    C23 C24 H24A . . 119.3 ?
    C25 C24 H24A . . 119.3 ?
    C24 C25 C20 . . 117.1(3) ?
    C24 C25 C18 . . 120.9(3) ?
    C20 C25 C18 . . 122.0(2) ?
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
    C9 O2 N1 C8 . . . . 0.3(3) ?
    C1 O1 C2 C7 . . . . -1.8(4) ?
    C1 O1 C2 C3 . . . . 177.6(3) ?
    O1 C2 C3 C4 . . . . -179.8(3) ?
    C7 C2 C3 C4 . . . . -0.4(4) ?
    C2 C3 C4 C5 . . . . 1.4(5) ?
    C3 C4 C5 C6 . . . . -1.3(5) ?
    C4 C5 C6 C7 . . . . 0.2(4) ?
    C4 C5 C6 C8 . . . . 178.2(2) ?
    O1 C2 C7 C6 . . . . 178.7(2) ?
    C3 C2 C7 C6 . . . . -0.7(4) ?
    C5 C6 C7 C2 . . . . 0.8(4) ?
    C8 C6 C7 C2 . . . . -177.2(2) ?
    O2 N1 C8 N2 . . . . -0.1(3) ?
    O2 N1 C8 C6 . . . . 179.1(2) ?
    C9 N2 C8 N1 . . . . -0.2(3) ?
    C9 N2 C8 C6 . . . . -179.3(2) ?
    C5 C6 C8 N1 . . . . -175.3(2) ?
    C7 C6 C8 N1 . . . . 2.7(4) ?
    C5 C6 C8 N2 . . . . 3.8(4) ?
    C7 C6 C8 N2 . . . . -178.2(2) ?
    C8 N2 C9 O2 . . . . 0.4(3) ?
    C8 N2 C9 C10 . . . . -179.5(3) ?
    N1 O2 C9 N2 . . . . -0.4(3) ?
    N1 O2 C9 C10 . . . . 179.4(2) ?
    N2 C9 C10 C11 . . . . 172.6(3) ?
    O2 C9 C10 C11 . . . . -7.3(3) ?
    N2 C9 C10 C15 . . . . -7.5(4) ?
    O2 C9 C10 C15 . . . . 172.6(2) ?
    C15 C10 C11 C12 . . . . 0.1(4) ?
    C9 C10 C11 C12 . . . . -180.0(3) ?
    C10 C11 C12 C13 . . . . -0.7(5) ?
    C11 C12 C13 C14 . . . . 0.8(5) ?
    C12 C13 C14 C15 . . . . -0.5(4) ?
    C16 O3 C15 C14 . . . . 4.9(4) ?
    C16 O3 C15 C10 . . . . -175.1(2) ?
    C13 C14 C15 O3 . . . . 179.9(3) ?
    C13 C14 C15 C10 . . . . -0.1(4) ?
    C11 C10 C15 O3 . . . . -179.7(2) ?
    C9 C10 C15 O3 . . . . 0.4(3) ?
    C11 C10 C15 C14 . . . . 0.2(4) ?
    C9 C10 C15 C14 . . . . -179.7(2) ?
    C15 O3 C16 C17 . . . . -172.4(2) ?
    C20 N3 C17 O4 . . . . -4.8(4) ?
    C20 N3 C17 C16 . . . . 175.1(2) ?
    O3 C16 C17 O4 . . . . 179.4(2) ?
    O3 C16 C17 N3 . . . . -0.5(3) ?
    C17 N3 C20 C25 . . . . -114.2(3) ?
    C17 N3 C20 C21 . . . . 66.7(3) ?
    C25 C20 C21 C22 . . . . 2.1(4) ?
    N3 C20 C21 C22 . . . . -178.8(2) ?
    C25 C20 C21 C19 . . . . -177.6(2) ?
    N3 C20 C21 C19 . . . . 1.5(3) ?
    C20 C21 C22 C23 . . . . -1.5(4) ?
    C19 C21 C22 C23 . . . . 178.2(3) ?
    C21 C22 C23 C24 . . . . 0.1(5) ?
    C22 C23 C24 C25 . . . . 0.9(5) ?
    C23 C24 C25 C20 . . . . -0.4(4) ?
    C23 C24 C25 C18 . . . . -179.7(3) ?
    C21 C20 C25 C24 . . . . -1.2(4) ?
    N3 C20 C25 C24 . . . . 179.7(2) ?
    C21 C20 C25 C18 . . . . 178.1(2) ?
    N3 C20 C25 C18 . . . . -1.0(4) ?
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
    C19 H19A N3 . 0.96 2.42 2.893(4) 110
    C18 H18A N3 . 0.96 2.40 2.873(4) 110
    C11 H11A O2 . 0.93 2.41 2.741(3) 101
    N3 H3A N2 . 0.86 2.53 3.385(3) 179
    N3 H3A O3 . 0.86 2.12 2.543(3) 110
