##############################################################################
###                                                                        ###
###        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
_journal_date_recd_electronic     2008-11-24
_journal_date_accepted     2008-12-09
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2009
_journal_volume     65
_journal_issue      1
_journal_page_first     o144
_journal_page_last     o145
_journal_paper_category     QO
_journal_coeditor_code     HG2449
_publ_contact_author_name     'N. R. Natale'
_publ_contact_author_address
;
Center For Structural and Functional Neuroscience,
Department of Biomedical & Pharmaceutical Sciences, University of Montana,
Missoula, MT 59812
USA
;
_publ_contact_author_email     'nicholas.natale@umontana.edu'
_publ_contact_author_fax     '406 243 5228'
_publ_contact_author_phone     '406 243 4132'
_publ_section_title
;\
Ethyl
4-{1-[(2,4-dinitrophenyl)hydrazono]ethyl}-5-(2-naphthylmethoxymethyl)\
isoxazole-3-carboxylate
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Natale, Nicholas R.' .
;
Center For Structural and Functional Neuroscience,
Department of Biomedical & Pharmaceutical Sciences, University of Montana,
Missoula, MT 59812
USA
;
    'Szabon-Watola, Monica I.' .
;
Department of Chemistry, University of Idaho,
Moscow, ID 83844-2343
USA
;
    'Twamley, Brendan' .
;
Department of Chemistry, University of Idaho,
Moscow, ID 83844-2343
USA
;
    'Bridges, Richard J.' .
;
Center For Structural and Functional Neuroscience,
Department of Biomedical & Pharmaceutical Sciences, University of Montana,
Missoula, MT 59812
USA
;
    'Patel, Sarjubhai' .
;
Center For Structural and Functional Neuroscience,
Department of Biomedical & Pharmaceutical Sciences, University of Montana,
Missoula, MT 59812
USA
;
    'Rajale, Trideep'
;
Formerly at Deptartment Of Chemistry, University of Idaho, 83844-2343, USA.
;
;
Center For Structural and Functional Neuroscience,
Department of Biomedical & Pharmaceutical Sciences, University of Montana,
Missoula, MT 59812
USA
;
_publ_section_synopsis     .
data_I
_chemical_name_systematic
;
Ethyl 4-{1-[(2,4-dinitrophenyl)hydrazono]ethyl}-
5-(2-naphthylmethoxymethyl)isoxazole-3-carboxylate
;
_chemical_name_common     'C26 H23 N5 O8'
_chemical_formula_moiety     'C26 H23 N5 O8'
_chemical_formula_sum     'C26 H23 N5 O8'
_chemical_formula_iupac     'C26 H23 N5 O8'
_chemical_formula_weight     533.49
_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     7.0839(6)
_cell_length_b     12.1760(10)
_cell_length_c     14.184(2)
_cell_angle_alpha     90.5810(10)
_cell_angle_beta     95.925(2)
_cell_angle_gamma     99.251(2)
_cell_volume     1200.7(2)
_cell_formula_units_Z     2
_cell_measurement_reflns_used     6135
_cell_measurement_theta_min     2.25
_cell_measurement_theta_max     30.06
_cell_measurement_temperature     90(2)
_exptl_crystal_description     needle
_exptl_crystal_colour     yellow
_exptl_crystal_size_max     0.47
_exptl_crystal_size_mid     0.33
_exptl_crystal_size_min     0.30
_exptl_crystal_density_diffrn     1.476
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     556
_exptl_absorpt_coefficient_mu     0.112
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Bruker, 2007)'
_exptl_absorpt_correction_T_min     0.9493
_exptl_absorpt_correction_T_max     0.971
_exptl_special_details
;
;
_diffrn_ambient_temperature     90(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'normal-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Bruker SMART APEX'
_diffrn_measurement_method     ω
_diffrn_detector_area_resol_mean     8.3
_diffrn_reflns_number     18560
_diffrn_reflns_av_R_equivalents     0.0226
_diffrn_reflns_av_sigmaI/netI     0.0260
_diffrn_reflns_theta_min     2.20
_diffrn_reflns_theta_max     25.25
_diffrn_reflns_theta_full     25.25
_diffrn_measured_fraction_theta_max     0.999
_diffrn_measured_fraction_theta_full     0.999
_diffrn_reflns_limit_h_min     -8
_diffrn_reflns_limit_h_max     8
_diffrn_reflns_limit_k_min     -14
_diffrn_reflns_limit_k_max     14
_diffrn_reflns_limit_l_min     -17
_diffrn_reflns_limit_l_max     17
_diffrn_standards_number     ?
_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 >
σ(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     4357
_reflns_number_gt     4009
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0381
_refine_ls_R_factor_gt     0.0350
_refine_ls_wR_factor_gt     0.0898
_refine_ls_wR_factor_ref     0.0923
_refine_ls_goodness_of_fit_ref     1.019
_refine_ls_restrained_S_all     1.019
_refine_ls_number_reflns     4357
_refine_ls_number_parameters     354
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0462P)²+0.5022P] 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     0.277
_refine_diff_density_min     -0.229
_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     'SMART (Bruker, 2007)'
_computing_cell_refinement     'SAINT-Plus (Bruker, 2007)'
_computing_data_reduction     'SAINT-Plus (Bruker, 2007)'
_computing_structure_solution     'XS in SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement     'XL in SHELXTL (Sheldrick, 2008)'
_computing_molecular_graphics     'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material     'publCIF (Westrip, 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_disorder_assembly
    _atom_site_disorder_group
    C C1 0.86385(19) 0.87869(12) 0.65591(10) 0.0225(3) Uani d . 1 . .
    H H1A 0.8404 0.9531 0.6498 0.027 Uiso calc R 1 . .
    C C2 0.9219(2) 0.84176(12) 0.74301(10) 0.0243(3) Uani d . 1 . .
    H H2A 0.9396 0.8910 0.7967 0.029 Uiso calc R 1 . .
    C C3 0.95619(18) 0.73084(12) 0.75441(10) 0.0223(3) Uani d . 1 . .
    C C4 1.0160(2) 0.68877(14) 0.84368(10) 0.0279(3) Uani d . 1 . .
    H H4A 1.0362 0.7363 0.8985 0.034 Uiso calc R 1 . .
    C C5 1.0451(2) 0.58036(14) 0.85179(11) 0.0300(4) Uani d . 1 . .
    H H5A 1.0835 0.5532 0.9121 0.036 Uiso calc R 1 . .
    C C6 1.01822(19) 0.50944(13) 0.77116(11) 0.0272(3) Uani d . 1 . .
    H H6A 1.0391 0.4346 0.7772 0.033 Uiso calc R 1 . .
    C C7 0.96224(19) 0.54760(12) 0.68412(10) 0.0230(3) Uani d . 1 . .
    H H7A 0.9457 0.4990 0.6301 0.028 Uiso calc R 1 . .
    C C8 0.92856(18) 0.65841(11) 0.67329(10) 0.0199(3) Uani d . 1 . .
    C C9 0.86964(18) 0.69966(11) 0.58372(9) 0.0186(3) Uani d . 1 . .
    H H9A 0.8517 0.6517 0.5292 0.022 Uiso calc R 1 . .
    C C10 0.83807(18) 0.80712(11) 0.57424(9) 0.0187(3) Uani d . 1 . .
    C C12 0.78057(19) 0.85335(11) 0.47991(9) 0.0199(3) Uani d . 1 . .
    H H12A 0.6616 0.8857 0.4827 0.024 Uiso calc R 1 . .
    H H12B 0.8835 0.9130 0.4636 0.024 Uiso calc R 1 . .
    O O13 0.74889(14) 0.76632(8) 0.40973(7) 0.0234(2) Uani d . 1 . .
    C C14 0.7541(2) 0.80387(11) 0.31558(9) 0.0210(3) Uani d . 1 . .
    H H14A 0.8040 0.7487 0.2772 0.025 Uiso calc R 1 . .
    H H14B 0.8446 0.8749 0.3162 0.025 Uiso calc R 1 . .
    C C15 0.56224(19) 0.82104(11) 0.26945(9) 0.0183(3) Uani d . 1 . .
    O O16 0.50754(14) 0.92145(7) 0.28170(7) 0.0218(2) Uani d . 1 . .
    N N17 0.32990(17) 0.92234(9) 0.22939(8) 0.0214(3) Uani d . 1 . .
    C C18 0.28435(19) 0.82377(11) 0.18738(9) 0.0178(3) Uani d . 1 . .
    C C19 0.09928(19) 0.79318(11) 0.12615(9) 0.0183(3) Uani d . 1 . .
    O O20 0.04690(14) 0.70128(8) 0.09134(7) 0.0255(2) Uani d . 1 . .
    O O21 0.00088(13) 0.87728(8) 0.11528(7) 0.0221(2) Uani d . 1 . .
    C C22 -0.1807(2) 0.85128(12) 0.05412(10) 0.0248(3) Uani d . 1 . .
    H H22A -0.2644 0.7876 0.0792 0.030 Uiso calc R 1 . .
    H H22B -0.1561 0.8310 -0.0107 0.030 Uiso calc R 1 . .
    C C23 -0.2763(2) 0.95228(13) 0.05216(11) 0.0303(3) Uani d . 1 . .
    H H23A -0.3983 0.9371 0.0112 0.045 Uiso calc R 1 . .
    H H23B -0.1922 1.0148 0.0274 0.045 Uiso calc R 1 . .
    H H23C -0.3012 0.9712 0.1166 0.045 Uiso calc R 1 . .
    C C24 0.42658(18) 0.75465(11) 0.21070(9) 0.0166(3) Uani d . 1 . .
    C C25 0.43276(18) 0.63811(11) 0.18367(9) 0.0163(3) Uani d . 1 . .
    C C26 0.4029(2) 0.59917(11) 0.08182(9) 0.0211(3) Uani d . 1 . .
    H H26A 0.2937 0.5381 0.0727 0.032 Uiso calc R 1 . .
    H H26B 0.5190 0.5731 0.0647 0.032 Uiso calc R 1 . .
    H H26C 0.3763 0.6609 0.0414 0.032 Uiso calc R 1 . .
    N N27 0.47840(15) 0.57795(9) 0.25405(8) 0.0166(2) Uani d . 1 . .
    N N28 0.49202(15) 0.47000(9) 0.23163(8) 0.0169(2) Uani d . 1 . .
    H H28A 0.4652 0.4444 0.1727 0.020 Uiso calc R 1 . .
    C C29 0.54745(17) 0.40296(10) 0.30165(9) 0.0159(3) Uani d . 1 . .
    C C30 0.56433(18) 0.29033(10) 0.28470(9) 0.0165(3) Uani d . 1 . .
    C C31 0.62357(18) 0.22374(11) 0.35731(10) 0.0179(3) Uani d . 1 . .
    H H31A 0.6335 0.1482 0.3449 0.022 Uiso calc R 1 . .
    C C32 0.66733(18) 0.26928(11) 0.44716(9) 0.0184(3) Uani d . 1 . .
    C C33 0.65367(18) 0.37992(11) 0.46714(9) 0.0186(3) Uani d . 1 . .
    H H33A 0.6844 0.4096 0.5301 0.022 Uiso calc R 1 . .
    C C34 0.59579(18) 0.44555(11) 0.39560(9) 0.0180(3) Uani d . 1 . .
    H H34A 0.5880 0.5211 0.4093 0.022 Uiso calc R 1 . .
    N N35 0.52605(15) 0.23912(9) 0.19029(8) 0.0186(2) Uani d . 1 . .
    O O36 0.56216(15) 0.14538(8) 0.17852(7) 0.0263(2) Uani d . 1 . .
    O O37 0.45844(14) 0.29207(8) 0.12397(7) 0.0222(2) Uani d . 1 . .
    N N38 0.73724(16) 0.20206(10) 0.52367(8) 0.0215(3) Uani d . 1 . .
    O O39 0.79957(15) 0.24887(9) 0.60029(7) 0.0288(2) Uani d . 1 . .
    O O40 0.73174(15) 0.10215(8) 0.50788(8) 0.0292(2) Uani d . 1 . .
_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
    C1 C2 . 1.365(2) ?
    C1 C10 . 1.4210(19) ?
    C1 H1A . 0.9500 ?
    C2 C3 . 1.418(2) ?
    C2 H2A . 0.9500 ?
    C3 C4 . 1.420(2) ?
    C3 C8 . 1.420(2) ?
    C4 C5 . 1.373(2) ?
    C4 H4A . 0.9500 ?
    C5 C6 . 1.404(2) ?
    C5 H5A . 0.9500 ?
    C6 C7 . 1.366(2) ?
    C6 H6A . 0.9500 ?
    C7 C8 . 1.415(2) ?
    C7 H7A . 0.9500 ?
    C8 C9 . 1.4182(19) ?
    C9 C10 . 1.3682(19) ?
    C9 H9A . 0.9500 ?
    C10 C12 . 1.4998(18) ?
    C12 O13 . 1.4214(16) ?
    C12 H12A . 0.9900 ?
    C12 H12B . 0.9900 ?
    O13 C14 . 1.4181(16) ?
    C14 C15 . 1.4930(19) ?
    C14 H14A . 0.9900 ?
    C14 H14B . 0.9900 ?
    C15 O16 . 1.3554(16) ?
    C15 C24 . 1.3575(19) ?
    O16 N17 . 1.3950(15) ?
    N17 C18 . 1.3120(17) ?
    C18 C24 . 1.4291(18) ?
    C18 C19 . 1.4876(19) ?
    C19 O20 . 1.2047(16) ?
    C19 O21 . 1.3300(16) ?
    O21 C22 . 1.4628(16) ?
    C22 C23 . 1.496(2) ?
    C22 H22A . 0.9900 ?
    C22 H22B . 0.9900 ?
    C23 H23A . 0.9800 ?
    C23 H23B . 0.9800 ?
    C23 H23C . 0.9800 ?
    C24 C25 . 1.4749(18) ?
    C25 N27 . 1.2893(17) ?
    C25 C26 . 1.4991(18) ?
    C26 H26A . 0.9800 ?
    C26 H26B . 0.9800 ?
    C26 H26C . 0.9800 ?
    N27 N28 . 1.3700(15) ?
    N28 C29 . 1.3587(17) ?
    N28 H28A . 0.8800 ?
    C29 C34 . 1.4130(19) ?
    C29 C30 . 1.4160(18) ?
    C30 C31 . 1.3898(18) ?
    C30 N35 . 1.4524(17) ?
    C31 C32 . 1.3699(19) ?
    C31 H31A . 0.9500 ?
    C32 C33 . 1.3945(19) ?
    C32 N38 . 1.4596(17) ?
    C33 C34 . 1.3684(18) ?
    C33 H33A . 0.9500 ?
    C34 H34A . 0.9500 ?
    N35 O36 . 1.2227(14) ?
    N35 O37 . 1.2443(14) ?
    N38 O39 . 1.2282(15) ?
    N38 O40 . 1.2284(15) ?
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 C1 C10 . . 120.75(13) ?
    C2 C1 H1A . . 119.6 ?
    C10 C1 H1A . . 119.6 ?
    C1 C2 C3 . . 120.89(13) ?
    C1 C2 H2A . . 119.6 ?
    C3 C2 H2A . . 119.6 ?
    C2 C3 C4 . . 122.80(13) ?
    C2 C3 C8 . . 118.70(13) ?
    C4 C3 C8 . . 118.50(13) ?
    C5 C4 C3 . . 120.92(14) ?
    C5 C4 H4A . . 119.5 ?
    C3 C4 H4A . . 119.5 ?
    C4 C5 C6 . . 120.20(14) ?
    C4 C5 H5A . . 119.9 ?
    C6 C5 H5A . . 119.9 ?
    C7 C6 C5 . . 120.32(14) ?
    C7 C6 H6A . . 119.8 ?
    C5 C6 H6A . . 119.8 ?
    C6 C7 C8 . . 121.02(14) ?
    C6 C7 H7A . . 119.5 ?
    C8 C7 H7A . . 119.5 ?
    C7 C8 C9 . . 121.98(13) ?
    C7 C8 C3 . . 119.02(13) ?
    C9 C8 C3 . . 118.99(13) ?
    C10 C9 C8 . . 121.36(12) ?
    C10 C9 H9A . . 119.3 ?
    C8 C9 H9A . . 119.3 ?
    C9 C10 C1 . . 119.31(12) ?
    C9 C10 C12 . . 122.27(12) ?
    C1 C10 C12 . . 118.41(12) ?
    O13 C12 C10 . . 109.06(10) ?
    O13 C12 H12A . . 109.9 ?
    C10 C12 H12A . . 109.9 ?
    O13 C12 H12B . . 109.9 ?
    C10 C12 H12B . . 109.9 ?
    H12A C12 H12B . . 108.3 ?
    C14 O13 C12 . . 114.09(10) ?
    O13 C14 C15 . . 113.35(11) ?
    O13 C14 H14A . . 108.9 ?
    C15 C14 H14A . . 108.9 ?
    O13 C14 H14B . . 108.9 ?
    C15 C14 H14B . . 108.9 ?
    H14A C14 H14B . . 107.7 ?
    O16 C15 C24 . . 109.91(11) ?
    O16 C15 C14 . . 118.15(11) ?
    C24 C15 C14 . . 131.86(12) ?
    C15 O16 N17 . . 109.21(10) ?
    C18 N17 O16 . . 105.26(10) ?
    N17 C18 C24 . . 112.27(12) ?
    N17 C18 C19 . . 120.58(12) ?
    C24 C18 C19 . . 127.11(12) ?
    O20 C19 O21 . . 124.76(12) ?
    O20 C19 C18 . . 122.48(12) ?
    O21 C19 C18 . . 112.76(11) ?
    C19 O21 C22 . . 114.54(11) ?
    O21 C22 C23 . . 107.90(12) ?
    O21 C22 H22A . . 110.1 ?
    C23 C22 H22A . . 110.1 ?
    O21 C22 H22B . . 110.1 ?
    C23 C22 H22B . . 110.1 ?
    H22A C22 H22B . . 108.4 ?
    C22 C23 H23A . . 109.5 ?
    C22 C23 H23B . . 109.5 ?
    H23A C23 H23B . . 109.5 ?
    C22 C23 H23C . . 109.5 ?
    H23A C23 H23C . . 109.5 ?
    H23B C23 H23C . . 109.5 ?
    C15 C24 C18 . . 103.34(11) ?
    C15 C24 C25 . . 125.47(12) ?
    C18 C24 C25 . . 131.16(12) ?
    N27 C25 C24 . . 113.88(11) ?
    N27 C25 C26 . . 124.68(12) ?
    C24 C25 C26 . . 121.28(11) ?
    C25 C26 H26A . . 109.5 ?
    C25 C26 H26B . . 109.5 ?
    H26A C26 H26B . . 109.5 ?
    C25 C26 H26C . . 109.5 ?
    H26A C26 H26C . . 109.5 ?
    H26B C26 H26C . . 109.5 ?
    C25 N27 N28 . . 115.76(11) ?
    C29 N28 N27 . . 119.06(11) ?
    C29 N28 H28A . . 120.5 ?
    N27 N28 H28A . . 120.5 ?
    N28 C29 C34 . . 120.13(11) ?
    N28 C29 C30 . . 122.70(12) ?
    C34 C29 C30 . . 117.16(12) ?
    C31 C30 C29 . . 121.66(12) ?
    C31 C30 N35 . . 116.43(11) ?
    C29 C30 N35 . . 121.90(11) ?
    C32 C31 C30 . . 118.64(12) ?
    C32 C31 H31A . . 120.7 ?
    C30 C31 H31A . . 120.7 ?
    C31 C32 C33 . . 121.72(12) ?
    C31 C32 N38 . . 119.48(12) ?
    C33 C32 N38 . . 118.76(12) ?
    C34 C33 C32 . . 119.63(12) ?
    C34 C33 H33A . . 120.2 ?
    C32 C33 H33A . . 120.2 ?
    C33 C34 C29 . . 121.19(12) ?
    C33 C34 H34A . . 119.4 ?
    C29 C34 H34A . . 119.4 ?
    O36 N35 O37 . . 122.13(11) ?
    O36 N35 C30 . . 118.81(11) ?
    O37 N35 C30 . . 119.06(10) ?
    O39 N38 O40 . . 123.59(11) ?
    O39 N38 C32 . . 118.01(11) ?
    O40 N38 C32 . . 118.39(11) ?
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
    N28 H28A O37 . 0.88 1.96 2.6028(14) 128
