##############################################################################
#                                                                            #
# 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     SHELXL-97
_journal_date_recd_electronic     2012-12-03
_journal_date_accepted     2012-12-18
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2013
_journal_volume     69
_journal_issue      1
_journal_page_first     o144
_journal_page_last     o145
_journal_paper_category     QO
_journal_paper_doi     10.1107/S1600536812051161
_journal_coeditor_code     RZ5033
_publ_contact_author_name     'Eichstaedt Katarzyna'
_publ_contact_author_address
;
Department of Organic Chemistry
Gdańsk University of Technology
80-233 Gdaśk
Poland
;
_publ_contact_author_email     kateichs@student.pg.gda.pl
_publ_section_title
;
(R,R)-1-Acetyl-1'-(2,4,6-trinitrophenyl)-2,2'-bipyrrolidine
;
loop_
    _publ_author_name
    _publ_author_address
    'Eichstaedt, Katarzyna'
;
Department of Organic Chemistry
Gdańsk University of Technology
80-233 Gdańsk
Poland
;
    'Olszewska, Teresa'
;
Department of Organic Chemistry
Gdańsk University of Technology
80-233 Gdańsk
Poland
;
    'Gdaniec, Maria'
;
Faculty of Chemistry
Adam Mickiewicz University
60-780 Poznań
Poland
;
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
(R,R)-1-Acetyl-1'-(2,4,6-trinitrophenyl)-2,2'-bipyrrolidine
;
_chemical_name_common     ?
_chemical_formula_moiety     'C16 H19 N5 O7'
_chemical_formula_sum     'C16 H19 N5 O7 '
_chemical_formula_iupac     'C16 H19 N5 O7'
_chemical_formula_weight     393.36
_chemical_melting_point     ?
_symmetry_cell_setting     orthorhombic
_symmetry_space_group_name_H-M     'P 21 21 21'
_symmetry_space_group_name_Hall     'P 2ac 2ab'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x+1/2, -y, z+1/2'
    '-x, y+1/2, -z+1/2'
    'x+1/2, -y+1/2, -z'
_cell_length_a     8.1989(5)
_cell_length_b     10.4442(6)
_cell_length_c     20.8877(13)
_cell_angle_alpha     90.00
_cell_angle_beta     90.00
_cell_angle_gamma     90.00
_cell_volume     1788.63(19)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     1951
_cell_measurement_theta_min     2.92
_cell_measurement_theta_max     28.65
_cell_measurement_temperature     293(2)
_exptl_crystal_description     tabloid
_exptl_crystal_colour     orange
_exptl_crystal_size_max     0.20
_exptl_crystal_size_mid     0.20
_exptl_crystal_size_min     0.15
_exptl_crystal_density_diffrn     1.461
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     824
_exptl_absorpt_coefficient_mu     0.117
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2012)
;
_exptl_absorpt_correction_T_min     0.990
_exptl_absorpt_correction_T_max     1.000
_diffrn_ambient_temperature     293(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator     'graphite'
_diffrn_measurement_device_type     'Oxford Diffraction Xcalibur Eos'
_diffrn_measurement_method     'ω scan'
_diffrn_detector_area_resol_mean     16.1544
_diffrn_reflns_number     7678
_diffrn_reflns_av_R_equivalents     0.0398
_diffrn_reflns_av_sigmaI/netI     0.0396
_diffrn_reflns_theta_min     4.31
_diffrn_reflns_theta_max     25.02
_diffrn_reflns_theta_full     25.02
_diffrn_measured_fraction_theta_max     0.993
_diffrn_measured_fraction_theta_full     0.993
_diffrn_reflns_limit_h_min     -9
_diffrn_reflns_limit_h_max     9
_diffrn_reflns_limit_k_min     -12
_diffrn_reflns_limit_k_max     12
_diffrn_reflns_limit_l_min     -24
_diffrn_reflns_limit_l_max     24
_diffrn_standards_number     0
_diffrn_standards_interval_count     0
_diffrn_standards_interval_time     0
_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     1818
_reflns_number_gt     1477
_reflns_threshold_expression     I>2sigma(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0585
_refine_ls_R_factor_gt     0.0432
_refine_ls_wR_factor_gt     0.0838
_refine_ls_wR_factor_ref     0.0896
_refine_ls_goodness_of_fit_ref     1.062
_refine_ls_restrained_S_all     1.062
_refine_ls_number_reflns     1818
_refine_ls_number_parameters     254
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0351P)²+0.2637P] 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     0.001
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.136
_refine_diff_density_min     -0.157
_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'
    'O' 'O' 0.0106 0.0060
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'S' 'S' 0.1246 0.1234
                         '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'
_computing_data_collection     'CrysAlis PRO (Agilent, 2012)'
_computing_cell_refinement     'CrysAlis PRO (Agilent, 2012)'
_computing_data_reduction     'CrysAlis PRO (Agilent, 2012)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 1997) and
Mercury (Macrae et al., 2006)
;
_computing_publication_material     'SHELXL97 (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_symmetry_multiplicity
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    N N1 0.6350(3) 0.9926(2) 0.95416(11) 0.0336(6) Uani d . 1 1 . .
    C C2 0.7856(4) 1.0547(3) 0.93068(14) 0.0360(8) Uani d . 1 1 . .
    H H2 0.8740 0.9915 0.9309 0.043 Uiso calc R 1 1 . .
    C C3 0.8200(5) 1.1543(3) 0.98208(15) 0.0496(10) Uani d . 1 1 . .
    H H3A 0.9361 1.1704 0.9860 0.060 Uiso calc R 1 1 . .
    H H3B 0.7647 1.2343 0.9727 0.060 Uiso calc R 1 1 . .
    C C4 0.7528(5) 1.0932(4) 1.04212(16) 0.0520(10) Uani d . 1 1 . .
    H H4A 0.7335 1.1566 1.0752 0.062 Uiso calc R 1 1 . .
    H H4B 0.8264 1.0283 1.0585 0.062 Uiso calc R 1 1 . .
    C C5 0.5943(5) 1.0343(4) 1.01938(16) 0.0498(10) Uani d . 1 1 . .
    H H5A 0.5628 0.9623 1.0460 0.060 Uiso calc R 1 1 . .
    H H5B 0.5068 1.0968 1.0191 0.060 Uiso calc R 1 1 . .
    C C6 0.7620(4) 1.1031(3) 0.86178(15) 0.0378(8) Uani d . 1 1 . .
    H H6 0.7269 1.0313 0.8349 0.045 Uiso calc R 1 1 . .
    N N7 0.9150(4) 1.1543(3) 0.83607(13) 0.0429(7) Uani d . 1 1 . .
    C C8 0.9020(6) 1.2884(4) 0.81637(19) 0.0625(12) Uani d . 1 1 . .
    H H8A 0.8998 1.2957 0.7701 0.075 Uiso calc R 1 1 . .
    H H8B 0.9928 1.3381 0.8328 0.075 Uiso calc R 1 1 . .
    C C9 0.7443(6) 1.3326(4) 0.8449(2) 0.0804(15) Uani d . 1 1 . .
    H H9A 0.6904 1.3929 0.8166 0.097 Uiso calc R 1 1 . .
    H H9B 0.7632 1.3740 0.8859 0.097 Uiso calc R 1 1 . .
    C C10 0.6410(5) 1.2131(4) 0.85355(18) 0.0562(10) Uani d . 1 1 . .
    H H10A 0.5726 1.1991 0.8163 0.067 Uiso calc R 1 1 . .
    H H10B 0.5719 1.2209 0.8910 0.067 Uiso calc R 1 1 . .
    C C11 0.5621(4) 0.8893(3) 0.92546(13) 0.0300(7) Uani d . 1 1 . .
    C C12 0.6456(4) 0.7851(3) 0.89814(14) 0.0331(7) Uani d . 1 1 . .
    C C13 0.5699(4) 0.6911(3) 0.86275(15) 0.0362(8) Uani d . 1 1 . .
    H H13 0.6310 0.6270 0.8432 0.043 Uiso calc R 1 1 . .
    C C14 0.4047(4) 0.6931(3) 0.85668(14) 0.0330(7) Uani d . 1 1 . .
    C C15 0.3111(4) 0.7849(3) 0.88681(14) 0.0350(8) Uani d . 1 1 . .
    H H15 0.1978 0.7823 0.8849 0.042 Uiso calc R 1 1 . .
    C C16 0.3898(4) 0.8793(3) 0.91946(14) 0.0332(8) Uani d . 1 1 . .
    C C17 1.0360(5) 1.0730(5) 0.81772(16) 0.0562(11) Uani d . 1 1 . .
    C C18 1.1766(6) 1.1325(5) 0.78229(19) 0.0863(16) Uani d . 1 1 . .
    H H18A 1.2647 1.0721 0.7796 0.129 Uiso calc R 1 1 . .
    H H18B 1.2127 1.2076 0.8047 0.129 Uiso calc R 1 1 . .
    H H18C 1.1423 1.1557 0.7399 0.129 Uiso calc R 1 1 . .
    O O1 0.8695(3) 0.7949(2) 0.96552(12) 0.0539(7) Uani d . 1 1 . .
    O O2 0.8947(3) 0.6887(3) 0.87822(14) 0.0715(9) Uani d . 1 1 . .
    O O3 0.4126(4) 0.5153(3) 0.79145(14) 0.0718(9) Uani d . 1 1 . .
    O O4 0.1779(3) 0.5873(3) 0.81795(14) 0.0696(9) Uani d . 1 1 . .
    O O5 0.3003(4) 1.0886(2) 0.92558(14) 0.0613(8) Uani d . 1 1 . .
    O O6 0.1894(3) 0.9500(3) 0.98862(14) 0.0702(9) Uani d . 1 1 . .
    O O7 1.0284(4) 0.9579(3) 0.82913(13) 0.0685(8) Uani d . 1 1 . .
    N N2 0.8176(4) 0.7573(3) 0.91450(16) 0.0424(7) Uani d . 1 1 . .
    N N3 0.3249(4) 0.5912(3) 0.81954(13) 0.0425(7) Uani d . 1 1 . .
    N N4 0.2857(4) 0.9810(3) 0.94709(15) 0.0451(7) Uani d . 1 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
    N1 C11 . 1.371(4) ?
    N1 C5 . 1.469(4) ?
    N1 C2 . 1.479(4) ?
    C2 C3 . 1.522(4) ?
    C2 C6 . 1.538(4) ?
    C2 H2 . 0.9800 ?
    C3 C4 . 1.512(5) ?
    C3 H3A . 0.9700 ?
    C3 H3B . 0.9700 ?
    C4 C5 . 1.514(5) ?
    C4 H4A . 0.9700 ?
    C4 H4B . 0.9700 ?
    C5 H5A . 0.9700 ?
    C5 H5B . 0.9700 ?
    C6 N7 . 1.466(4) ?
    C6 C10 . 1.527(5) ?
    C6 H6 . 0.9800 ?
    N7 C17 . 1.361(5) ?
    N7 C8 . 1.463(4) ?
    C8 C9 . 1.497(6) ?
    C8 H8A . 0.9700 ?
    C8 H8B . 0.9700 ?
    C9 C10 . 1.519(6) ?
    C9 H9A . 0.9700 ?
    C9 H9B . 0.9700 ?
    C10 H10A . 0.9700 ?
    C10 H10B . 0.9700 ?
    C11 C12 . 1.407(4) ?
    C11 C16 . 1.422(4) ?
    C12 C13 . 1.376(5) ?
    C12 N2 . 1.479(4) ?
    C13 C14 . 1.361(4) ?
    C13 H13 . 0.9300 ?
    C14 C15 . 1.380(4) ?
    C14 N3 . 1.471(4) ?
    C15 C16 . 1.362(4) ?
    C15 H15 . 0.9300 ?
    C16 N4 . 1.479(4) ?
    C17 O7 . 1.227(5) ?
    C17 C18 . 1.504(6) ?
    C18 H18A . 0.9600 ?
    C18 H18B . 0.9600 ?
    C18 H18C . 0.9600 ?
    O1 N2 . 1.213(4) ?
    O2 N2 . 1.220(4) ?
    O3 N3 . 1.220(4) ?
    O4 N3 . 1.206(4) ?
    O5 N4 . 1.216(4) ?
    O6 N4 . 1.217(4) ?
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
    C11 N1 C5 . . 122.7(3) ?
    C11 N1 C2 . . 124.3(2) ?
    C5 N1 C2 . . 111.6(2) ?
    N1 C2 C3 . . 102.8(3) ?
    N1 C2 C6 . . 110.5(3) ?
    C3 C2 C6 . . 117.3(3) ?
    N1 C2 H2 . . 108.7 ?
    C3 C2 H2 . . 108.7 ?
    C6 C2 H2 . . 108.7 ?
    C4 C3 C2 . . 103.2(3) ?
    C4 C3 H3A . . 111.1 ?
    C2 C3 H3A . . 111.1 ?
    C4 C3 H3B . . 111.1 ?
    C2 C3 H3B . . 111.1 ?
    H3A C3 H3B . . 109.1 ?
    C3 C4 C5 . . 103.0(3) ?
    C3 C4 H4A . . 111.2 ?
    C5 C4 H4A . . 111.2 ?
    C3 C4 H4B . . 111.2 ?
    C5 C4 H4B . . 111.2 ?
    H4A C4 H4B . . 109.1 ?
    N1 C5 C4 . . 102.5(3) ?
    N1 C5 H5A . . 111.3 ?
    C4 C5 H5A . . 111.3 ?
    N1 C5 H5B . . 111.3 ?
    C4 C5 H5B . . 111.3 ?
    H5A C5 H5B . . 109.2 ?
    N7 C6 C10 . . 103.9(3) ?
    N7 C6 C2 . . 110.8(3) ?
    C10 C6 C2 . . 115.8(3) ?
    N7 C6 H6 . . 108.7 ?
    C10 C6 H6 . . 108.7 ?
    C2 C6 H6 . . 108.7 ?
    C17 N7 C8 . . 124.8(3) ?
    C17 N7 C6 . . 119.9(3) ?
    C8 N7 C6 . . 113.0(3) ?
    N7 C8 C9 . . 104.2(3) ?
    N7 C8 H8A . . 110.9 ?
    C9 C8 H8A . . 110.9 ?
    N7 C8 H8B . . 110.9 ?
    C9 C8 H8B . . 110.9 ?
    H8A C8 H8B . . 108.9 ?
    C8 C9 C10 . . 106.0(3) ?
    C8 C9 H9A . . 110.5 ?
    C10 C9 H9A . . 110.5 ?
    C8 C9 H9B . . 110.5 ?
    C10 C9 H9B . . 110.5 ?
    H9A C9 H9B . . 108.7 ?
    C9 C10 C6 . . 105.6(3) ?
    C9 C10 H10A . . 110.6 ?
    C6 C10 H10A . . 110.6 ?
    C9 C10 H10B . . 110.6 ?
    C6 C10 H10B . . 110.6 ?
    H10A C10 H10B . . 108.7 ?
    N1 C11 C12 . . 125.0(3) ?
    N1 C11 C16 . . 122.0(3) ?
    C12 C11 C16 . . 113.0(3) ?
    C13 C12 C11 . . 123.4(3) ?
    C13 C12 N2 . . 114.5(3) ?
    C11 C12 N2 . . 121.5(3) ?
    C14 C13 C12 . . 119.2(3) ?
    C14 C13 H13 . . 120.4 ?
    C12 C13 H13 . . 120.4 ?
    C13 C14 C15 . . 121.4(3) ?
    C13 C14 N3 . . 118.8(3) ?
    C15 C14 N3 . . 119.7(3) ?
    C16 C15 C14 . . 117.9(3) ?
    C16 C15 H15 . . 121.0 ?
    C14 C15 H15 . . 121.0 ?
    C15 C16 C11 . . 124.6(3) ?
    C15 C16 N4 . . 116.2(3) ?
    C11 C16 N4 . . 119.1(3) ?
    O7 C17 N7 . . 121.3(4) ?
    O7 C17 C18 . . 122.6(4) ?
    N7 C17 C18 . . 116.1(4) ?
    C17 C18 H18A . . 109.5 ?
    C17 C18 H18B . . 109.5 ?
    H18A C18 H18B . . 109.5 ?
    C17 C18 H18C . . 109.5 ?
    H18A C18 H18C . . 109.5 ?
    H18B C18 H18C . . 109.5 ?
    O1 N2 O2 . . 123.6(3) ?
    O1 N2 C12 . . 118.3(3) ?
    O2 N2 C12 . . 117.8(3) ?
    O4 N3 O3 . . 123.6(3) ?
    O4 N3 C14 . . 118.9(3) ?
    O3 N3 C14 . . 117.5(3) ?
    O5 N4 O6 . . 124.9(3) ?
    O5 N4 C16 . . 117.5(3) ?
    O6 N4 C16 . . 117.5(3) ?
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
    C11 N1 C2 C3 . . . . -175.5(3) ?
    C5 N1 C2 C3 . . . . -8.9(3) ?
    C11 N1 C2 C6 . . . . 58.6(4) ?
    C5 N1 C2 C6 . . . . -134.7(3) ?
    N1 C2 C3 C4 . . . . 30.8(3) ?
    C6 C2 C3 C4 . . . . 152.1(3) ?
    C2 C3 C4 C5 . . . . -41.6(4) ?
    C11 N1 C5 C4 . . . . 150.3(3) ?
    C2 N1 C5 C4 . . . . -16.5(4) ?
    C3 C4 C5 N1 . . . . 35.4(4) ?
    N1 C2 C6 N7 . . . . -174.9(2) ?
    C3 C2 C6 N7 . . . . 67.9(4) ?
    N1 C2 C6 C10 . . . . 67.2(4) ?
    C3 C2 C6 C10 . . . . -50.0(4) ?
    C10 C6 N7 C17 . . . . -160.1(3) ?
    C2 C6 N7 C17 . . . . 74.9(4) ?
    C10 C6 N7 C8 . . . . 3.5(4) ?
    C2 C6 N7 C8 . . . . -121.4(3) ?
    C17 N7 C8 C9 . . . . 176.1(3) ?
    C6 N7 C8 C9 . . . . 13.3(4) ?
    N7 C8 C9 C10 . . . . -24.7(4) ?
    C8 C9 C10 C6 . . . . 27.4(4) ?
    N7 C6 C10 C9 . . . . -18.8(4) ?
    C2 C6 C10 C9 . . . . 102.9(4) ?
    C5 N1 C11 C12 . . . . -126.2(3) ?
    C2 N1 C11 C12 . . . . 39.0(4) ?
    C5 N1 C11 C16 . . . . 55.2(4) ?
    C2 N1 C11 C16 . . . . -139.6(3) ?
    N1 C11 C12 C13 . . . . -171.6(3) ?
    C16 C11 C12 C13 . . . . 7.2(4) ?
    N1 C11 C12 N2 . . . . 18.7(5) ?
    C16 C11 C12 N2 . . . . -162.5(3) ?
    C11 C12 C13 C14 . . . . -4.3(5) ?
    N2 C12 C13 C14 . . . . 166.1(3) ?
    C12 C13 C14 C15 . . . . -2.0(5) ?
    C12 C13 C14 N3 . . . . -179.1(3) ?
    C13 C14 C15 C16 . . . . 4.4(5) ?
    N3 C14 C15 C16 . . . . -178.5(3) ?
    C14 C15 C16 C11 . . . . -0.9(5) ?
    C14 C15 C16 N4 . . . . 175.7(3) ?
    N1 C11 C16 C15 . . . . 174.2(3) ?
    C12 C11 C16 C15 . . . . -4.6(5) ?
    N1 C11 C16 N4 . . . . -2.3(5) ?
    C12 C11 C16 N4 . . . . 178.9(3) ?
    C8 N7 C17 O7 . . . . -170.4(4) ?
    C6 N7 C17 O7 . . . . -8.8(5) ?
    C8 N7 C17 C18 . . . . 8.8(5) ?
    C6 N7 C17 C18 . . . . 170.5(3) ?
    C13 C12 N2 O1 . . . . -146.0(3) ?
    C11 C12 N2 O1 . . . . 24.5(4) ?
    C13 C12 N2 O2 . . . . 28.0(4) ?
    C11 C12 N2 O2 . . . . -161.5(3) ?
    C13 C14 N3 O4 . . . . 174.7(3) ?
    C15 C14 N3 O4 . . . . -2.5(5) ?
    C13 C14 N3 O3 . . . . -5.9(5) ?
    C15 C14 N3 O3 . . . . 176.9(3) ?
    C15 C16 N4 O5 . . . . -114.2(3) ?
    C11 C16 N4 O5 . . . . 62.5(4) ?
    C15 C16 N4 O6 . . . . 64.1(4) ?
    C11 C16 N4 O6 . . . . -119.1(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
    C2 H2 O1 . 0.98 2.18 2.891(4) 129 y
    C5 H5B O5 . 0.97 2.59 3.157(5) 118 ?
    C2 H2 O7 . 0.98 2.50 3.079(4) 118 ?
    C18 H18C O2 3_756 0.96 2.51 3.454(5) 168 y
