#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/48/2224840.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2224840
loop_
_publ_author_name
'Chen, Huaxiong'
'Li, Lijie'
'Liu, Sufen'
'Chen, Shusen'
'Jin, Shaohua'
_publ_section_title
;10-Formyl-2,4,6,8,12-pentanitro-2,4,6,8,10,12-hexaazatetracyclo[5.5.0.0^5,9^.0^3,11^]dodecane
 acetone solvate
;
_journal_coeditor_code           BG2324
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o452
_journal_paper_doi               10.1107/S1600536810002813
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C7 H7 N11 O11, C3 H6 O'
_chemical_formula_moiety         'C7 H7 N11 O11, C3 H6 O'
_chemical_formula_sum            'C10 H13 N11 O12'
_chemical_formula_weight         479.31
_chemical_name_systematic
;
10-Formyl-2,4,6,8,12-pentanitro-2,4,6,8,10,12-\
hexaazatetracyclo[5.5.0.0^5,9^.0^3,11^]dodecane acetone solvate
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 113.493(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.432(3)
_cell_length_b                   7.9230(19)
_cell_length_c                   12.191(3)
_cell_measurement_reflns_used    3051
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      3.15
_cell_volume                     924.1(4)
_computing_cell_refinement       'CrystalClear (Rigaku, 2008)'
_computing_data_collection       'CrystalClear (Rigaku, 2008)'
_computing_data_reduction        'CrystalClear (Rigaku, 2008)'
_computing_molecular_graphics    'SHELXTL  (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'CrystalClear (Rigaku, 2008)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku Saturn724+'
_diffrn_measurement_method       multi-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_sigmaI/netI    0.0436
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7388
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.15
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.158
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.723
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             492
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.374
_refine_diff_density_min         -0.249
_refine_ls_extinction_coef       0.0080(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         2257
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0349
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0252P)²+0.2660P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0626
_refine_ls_wR_factor_ref         0.0664
_reflns_number_gt                2056
_reflns_number_total             2257
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bg2324.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2224840
_cod_database_fobs_code          2224840
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
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 0.5840(2) 0.7433(3) 0.04548(16) 0.0252(5) Uani d . 1 . .
O O2 0.6865(2) 0.8921(2) 0.20784(17) 0.0208(4) Uani d . 1 . .
O O3 0.7530(2) 0.3757(3) 0.03918(17) 0.0271(5) Uani d . 1 . .
O O4 0.9429(2) 0.3367(3) 0.19951(17) 0.0250(5) Uani d . 1 . .
O O5 0.2870(2) 0.5826(3) 0.15535(18) 0.0406(7) Uani d . 1 . .
O O6 0.3470(2) 0.6539(3) 0.34336(18) 0.0331(6) Uani d . 1 . .
O O7 0.39153(19) 0.0497(3) 0.18497(17) 0.0250(5) Uani d . 1 . .
O O8 0.54005(18) -0.0268(2) 0.36166(16) 0.0192(4) Uani d . 1 . .
O O9 0.64166(18) 0.7130(3) 0.58913(16) 0.0189(4) Uani d . 1 . .
O O10 0.99291(18) 0.1958(3) 0.44466(16) 0.0211(4) Uani d . 1 . .
O O11 0.85172(19) 0.0667(3) 0.50810(17) 0.0256(5) Uani d . 1 . .
O O12 0.9308(2) 0.7045(3) 0.23532(19) 0.0271(5) Uani d . 1 . .
N N1 0.6275(2) 0.6249(3) 0.22275(18) 0.0140(5) Uani d . 1 . .
N N2 0.7407(2) 0.3766(3) 0.21929(18) 0.0136(5) Uani d . 1 . .
N N3 0.4655(2) 0.4602(3) 0.29591(18) 0.0146(5) Uani d . 1 . .
N N4 0.5722(2) 0.2200(3) 0.28704(18) 0.0134(5) Uani d . 1 . .
N N5 0.6735(2) 0.5978(3) 0.43095(17) 0.0120(4) Uani d . 1 . .
N N6 0.7940(2) 0.3236(3) 0.42695(18) 0.0135(5) Uani d . 1 . .
N N7 0.6364(2) 0.7627(3) 0.1538(2) 0.0180(5) Uani d . 1 . .
N N8 0.8190(2) 0.3654(3) 0.1471(2) 0.0188(5) Uani d . 1 . .
N N9 0.3605(2) 0.5725(3) 0.2628(2) 0.0232(5) Uani d . 1 . .
N N10 0.4930(2) 0.0712(3) 0.27833(19) 0.0158(5) Uani d . 1 . .
N N11 0.8852(2) 0.1841(3) 0.46067(19) 0.0171(5) Uani d . 1 . .
C C1 0.6046(3) 0.4582(3) 0.1680(2) 0.0152(5) Uani d . 1 . .
H H1 0.5683 0.4648 0.0788 0.018 Uiso calc R 1 . .
C C2 0.7369(3) 0.6089(3) 0.3454(2) 0.0123(5) Uani d . 1 . .
H H2 0.8035 0.7059 0.3646 0.015 Uiso calc R 1 . .
C C3 0.8126(3) 0.4392(3) 0.3415(2) 0.0146(5) Uani d . 1 . .
H H3 0.9141 0.4587 0.3609 0.018 Uiso calc R 1 . .
C C4 0.4998(3) 0.3609(3) 0.2111(2) 0.0155(6) Uani d . 1 . .
H H4 0.4139 0.3231 0.1420 0.019 Uiso calc R 1 . .
C C5 0.5788(2) 0.4581(3) 0.4144(2) 0.0129(5) Uani d . 1 . .
H H5 0.5417 0.4560 0.4784 0.015 Uiso calc R 1 . .
C C6 0.6499(3) 0.2865(3) 0.4086(2) 0.0145(6) Uani d . 1 . .
H H6 0.6463 0.2060 0.4705 0.017 Uiso calc R 1 . .
C C7 0.6967(3) 0.7161(3) 0.5185(2) 0.0147(5) Uani d . 1 . .
H H7 0.7595 0.8058 0.5242 0.018 Uiso calc R 1 . .
C C8 0.9431(3) 0.7608(5) 0.0488(3) 0.0360(8) Uani d . 1 . .
H H8A 0.8787 0.6650 0.0214 0.043 Uiso calc R 1 . .
H H8B 1.0279 0.7365 0.0355 0.043 Uiso calc R 1 . .
H H8C 0.8980 0.8622 0.0040 0.043 Uiso calc R 1 . .
C C9 0.9808(3) 0.7892(4) 0.1793(3) 0.0217(6) Uani d . 1 . .
C C10 1.0817(3) 0.9294(4) 0.2373(3) 0.0312(7) Uani d . 1 . .
H H10A 1.0981 0.9365 0.3221 0.037 Uiso calc R 1 . .
H H10B 1.0427 1.0364 0.1977 0.037 Uiso calc R 1 . .
H H10C 1.1703 0.9071 0.2299 0.037 Uiso calc R 1 . .
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 0.0000 '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 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N7 N1 C1 . . 117.98(19) ?
N7 N1 C2 . . 117.6(2) ?
C1 N1 C2 . . 107.7(2) ?
N8 N2 C1 . . 117.7(2) ?
N8 N2 C3 . . 117.61(19) ?
C1 N2 C3 . . 107.70(19) ?
N9 N3 C4 . . 123.2(2) ?
N9 N3 C5 . . 123.3(2) ?
C4 N3 C5 . . 111.5(2) ?
N10 N4 C4 . . 116.78(19) ?
N10 N4 C6 . . 116.27(19) ?
C4 N4 C6 . . 107.7(2) ?
C7 N5 C5 . . 122.2(2) ?
C7 N5 C2 . . 122.2(2) ?
C5 N5 C2 . . 115.5(2) ?
N11 N6 C3 . . 115.72(19) ?
N11 N6 C6 . . 115.0(2) ?
C3 N6 C6 . . 116.11(19) ?
O2 N7 O1 . . 126.9(2) ?
O2 N7 N1 . . 116.6(2) ?
O1 N7 N1 . . 116.2(2) ?
O4 N8 O3 . . 127.3(2) ?
O4 N8 N2 . . 116.1(2) ?
O3 N8 N2 . . 116.5(2) ?
O6 N9 O5 . . 126.6(2) ?
O6 N9 N3 . . 116.6(2) ?
O5 N9 N3 . . 116.8(2) ?
O8 N10 O7 . . 127.0(2) ?
O8 N10 N4 . . 116.1(2) ?
O7 N10 N4 . . 116.7(2) ?
O10 N11 O11 . . 126.3(2) ?
O10 N11 N6 . . 116.9(2) ?
O11 N11 N6 . . 116.7(2) ?
N2 C1 N1 . . 104.6(2) ?
N2 C1 C4 . . 109.0(2) ?
N1 C1 C4 . . 107.3(2) ?
N2 C1 H1 . . 111.9 ?
N1 C1 H1 . . 111.9 ?
C4 C1 H1 . . 111.9 ?
N5 C2 N1 . . 110.14(19) ?
N5 C2 C3 . . 110.5(2) ?
N1 C2 C3 . . 103.72(19) ?
N5 C2 H2 . . 110.7 ?
N1 C2 H2 . . 110.7 ?
C3 C2 H2 . . 110.7 ?
N6 C3 N2 . . 110.8(2) ?
N6 C3 C2 . . 107.71(19) ?
N2 C3 C2 . . 105.15(19) ?
N6 C3 H3 . . 111.0 ?
N2 C3 H3 . . 111.0 ?
C2 C3 H3 . . 111.0 ?
N3 C4 N4 . . 100.13(19) ?
N3 C4 C1 . . 111.7(2) ?
N4 C4 C1 . . 109.3(2) ?
N3 C4 H4 . . 111.7 ?
N4 C4 H4 . . 111.7 ?
C1 C4 H4 . . 111.7 ?
N5 C5 N3 . . 111.7(2) ?
N5 C5 C6 . . 111.27(18) ?
N3 C5 C6 . . 100.23(19) ?
N5 C5 H5 . . 111.1 ?
N3 C5 H5 . . 111.1 ?
C6 C5 H5 . . 111.1 ?
N6 C6 N4 . . 110.3(2) ?
N6 C6 C5 . . 107.2(2) ?
N4 C6 C5 . . 106.0(2) ?
N6 C6 H6 . . 111.1 ?
N4 C6 H6 . . 111.1 ?
C5 C6 H6 . . 111.1 ?
O9 C7 N5 . . 123.7(2) ?
O9 C7 H7 . . 118.2 ?
N5 C7 H7 . . 118.2 ?
C9 C8 H8A . . 109.5 ?
C9 C8 H8B . . 109.5 ?
H8A C8 H8B . . 109.5 ?
C9 C8 H8C . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
O12 C9 C8 . . 121.7(3) ?
O12 C9 C10 . . 121.5(3) ?
C8 C9 C10 . . 116.8(3) ?
C9 C10 H10A . . 109.5 ?
C9 C10 H10B . . 109.5 ?
H10A C10 H10B . . 109.5 ?
C9 C10 H10C . . 109.5 ?
H10A C10 H10C . . 109.5 ?
H10B C10 H10C . . 109.5 ?
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 N7 . 1.221(3) ?
O2 N7 . 1.218(3) ?
O3 N8 . 1.220(3) ?
O4 N8 . 1.213(3) ?
O5 N9 . 1.229(3) ?
O6 N9 . 1.229(3) ?
O7 N10 . 1.219(3) ?
O8 N10 . 1.216(3) ?
O9 C7 . 1.211(3) ?
O10 N11 . 1.218(3) ?
O11 N11 . 1.218(3) ?
O12 C9 . 1.213(3) ?
N1 N7 . 1.403(3) ?
N1 C1 . 1.456(3) ?
N1 C2 . 1.481(3) ?
N2 N8 . 1.423(3) ?
N2 C1 . 1.455(3) ?
N2 C3 . 1.462(3) ?
N3 N9 . 1.342(3) ?
N3 C4 . 1.453(3) ?
N3 C5 . 1.457(3) ?
N4 N10 . 1.419(3) ?
N4 C4 . 1.455(3) ?
N4 C6 . 1.474(3) ?
N5 C7 . 1.368(3) ?
N5 C5 . 1.443(3) ?
N5 C2 . 1.443(3) ?
N6 N11 . 1.409(3) ?
N6 C3 . 1.458(3) ?
N6 C6 . 1.458(3) ?
C1 C4 . 1.589(4) ?
C1 H1 . 1.0000 ?
C2 C3 . 1.570(4) ?
C2 H2 . 1.0000 ?
C3 H3 . 1.0000 ?
C4 H4 . 1.0000 ?
C5 C6 . 1.564(4) ?
C5 H5 . 1.0000 ?
C6 H6 . 1.0000 ?
C7 H7 . 0.9500 ?
C8 C9 . 1.496(4) ?
C8 H8A . 0.9800 ?
C8 H8B . 0.9800 ?
C8 H8C . 0.9800 ?
C9 C10 . 1.499(4) ?
C10 H10A . 0.9800 ?
C10 H10B . 0.9800 ?
C10 H10C . 0.9800 ?
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
C1 N1 N7 O2 . . . . -163.7(2) ?
C2 N1 N7 O2 . . . . -31.9(3) ?
C1 N1 N7 O1 . . . . 21.3(3) ?
C2 N1 N7 O1 . . . . 153.1(2) ?
C1 N2 N8 O4 . . . . 162.3(2) ?
C3 N2 N8 O4 . . . . 30.8(3) ?
C1 N2 N8 O3 . . . . -22.0(3) ?
C3 N2 N8 O3 . . . . -153.4(2) ?
C4 N3 N9 O6 . . . . -176.6(2) ?
C5 N3 N9 O6 . . . . -14.2(4) ?
C4 N3 N9 O5 . . . . 3.9(4) ?
C5 N3 N9 O5 . . . . 166.3(3) ?
C4 N4 N10 O8 . . . . -160.9(2) ?
C6 N4 N10 O8 . . . . -32.0(3) ?
C4 N4 N10 O7 . . . . 24.3(3) ?
C6 N4 N10 O7 . . . . 153.2(2) ?
C3 N6 N11 O10 . . . . 20.2(3) ?
C6 N6 N11 O10 . . . . 160.0(2) ?
C3 N6 N11 O11 . . . . -163.0(2) ?
C6 N6 N11 O11 . . . . -23.3(3) ?
N8 N2 C1 N1 . . . . -103.0(2) ?
C3 N2 C1 N1 . . . . 32.7(2) ?
N8 N2 C1 C4 . . . . 142.5(2) ?
C3 N2 C1 C4 . . . . -81.7(2) ?
N7 N1 C1 N2 . . . . 103.4(2) ?
C2 N1 C1 N2 . . . . -32.6(2) ?
N7 N1 C1 C4 . . . . -140.9(2) ?
C2 N1 C1 C4 . . . . 83.0(2) ?
C7 N5 C2 N1 . . . . -117.8(2) ?
C5 N5 C2 N1 . . . . 59.3(3) ?
C7 N5 C2 C3 . . . . 128.1(2) ?
C5 N5 C2 C3 . . . . -54.7(3) ?
N7 N1 C2 N5 . . . . 125.2(2) ?
C1 N1 C2 N5 . . . . -98.5(2) ?
N7 N1 C2 C3 . . . . -116.5(2) ?
C1 N1 C2 C3 . . . . 19.8(2) ?
N11 N6 C3 N2 . . . . 82.5(2) ?
C6 N6 C3 N2 . . . . -56.8(3) ?
N11 N6 C3 C2 . . . . -163.00(19) ?
C6 N6 C3 C2 . . . . 57.7(3) ?
N8 N2 C3 N6 . . . . -128.2(2) ?
C1 N2 C3 N6 . . . . 96.0(2) ?
N8 N2 C3 C2 . . . . 115.7(2) ?
C1 N2 C3 C2 . . . . -20.1(2) ?
N5 C2 C3 N6 . . . . 0.0(3) ?
N1 C2 C3 N6 . . . . -118.0(2) ?
N5 C2 C3 N2 . . . . 118.2(2) ?
N1 C2 C3 N2 . . . . 0.2(2) ?
N9 N3 C4 N4 . . . . -157.0(2) ?
C5 N3 C4 N4 . . . . 38.7(3) ?
N9 N3 C4 C1 . . . . 87.3(3) ?
C5 N3 C4 C1 . . . . -76.9(3) ?
N10 N4 C4 N3 . . . . 98.0(2) ?
C6 N4 C4 N3 . . . . -34.9(2) ?
N10 N4 C4 C1 . . . . -144.5(2) ?
C6 N4 C4 C1 . . . . 82.6(2) ?
N2 C1 C4 N3 . . . . 109.2(2) ?
N1 C1 C4 N3 . . . . -3.5(3) ?
N2 C1 C4 N4 . . . . -0.7(3) ?
N1 C1 C4 N4 . . . . -113.4(2) ?
C7 N5 C5 N3 . . . . 119.7(2) ?
C2 N5 C5 N3 . . . . -57.4(3) ?
C7 N5 C5 C6 . . . . -129.2(2) ?
C2 N5 C5 C6 . . . . 53.7(3) ?
N9 N3 C5 N5 . . . . -72.2(3) ?
C4 N3 C5 N5 . . . . 92.0(2) ?
N9 N3 C5 C6 . . . . 169.9(2) ?
C4 N3 C5 C6 . . . . -25.9(3) ?
N11 N6 C6 N4 . . . . -83.5(2) ?
C3 N6 C6 N4 . . . . 56.1(3) ?
N11 N6 C6 C5 . . . . 161.54(19) ?
C3 N6 C6 C5 . . . . -58.9(3) ?
N10 N4 C6 N6 . . . . 131.7(2) ?
C4 N4 C6 N6 . . . . -95.1(2) ?
N10 N4 C6 C5 . . . . -112.6(2) ?
C4 N4 C6 C5 . . . . 20.6(3) ?
N5 C5 C6 N6 . . . . 2.2(3) ?
N3 C5 C6 N6 . . . . 120.5(2) ?
N5 C5 C6 N4 . . . . -115.5(2) ?
N3 C5 C6 N4 . . . . 2.7(2) ?
C5 N5 C7 O9 . . . . 0.7(4) ?
C2 N5 C7 O9 . . . . 177.6(2) ?
