#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/70/2207097.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_2207097
loop_
_publ_author_name
'Zhou, Bao-Han'
'Qu, Jiang-Lan'
'Wu, An-Xin'
_publ_section_title
;Diethyl
 5,10-dihydro-9-methoxy-6-nitro-4,11-dioxo-cis-1H,3H,4H,11H-2-oxa-3a,4a,10a,11a-tetraazabenz[f]indeno[2,1,7-ija]azulene-11b,11c-dicarboxylate
;
_journal_coeditor_code           WW6404
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3297
_journal_page_last               o3298
_journal_paper_doi               10.1107/S1600536805028977
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C21 H23 N5 O10'
_chemical_formula_moiety         'C21 H23 N5 O10'
_chemical_formula_sum            'C21 H23 N5 O10'
_chemical_formula_weight         505.44
_chemical_name_systematic
;
Diethyl
5,10-dihydro-9-methoxy-6-nitro-4,11-dioxo-cis-1H,3H,4H,11H-2-oxa-
3a,4a,10a,11a-tetraazabenz[f]indeno[2,1,7-ija]azulene-11b,11c-dicarboxylate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                110.123(4)
_cell_angle_beta                 98.754(4)
_cell_angle_gamma                92.119(4)
_cell_formula_units_Z            2
_cell_length_a                   9.756(2)
_cell_length_b                   10.608(2)
_cell_length_c                   11.716(3)
_cell_measurement_reflns_used    4159
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      2.56
_cell_volume                     1120.0(4)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0185
_diffrn_reflns_av_sigmaI/netI    0.0291
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8700
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.88
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.121
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.257
_refine_diff_density_min         -0.165
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         4340
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0448
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.073P)²+0.1853P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1257
_refine_ls_wR_factor_ref         0.1346
_reflns_number_gt                3412
_reflns_number_total             4340
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ww6404.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Triclinic' changed to 'triclinic'
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_cell_volume        1119.9(4)
_cod_database_code               2207097
_cod_database_fobs_code          2207097
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_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_type_symbol
C1 0.6843(3) -0.2774(2) 0.4461(2) 0.0717(7) Uani d . 1 C
H1A 0.7116 -0.2796 0.5276 0.108 Uiso calc R 1 H
H1B 0.7015 -0.3607 0.3862 0.108 Uiso calc R 1 H
H1C 0.5869 -0.2654 0.4326 0.108 Uiso calc R 1 H
C2 0.7505(2) -0.0408(2) 0.50995(19) 0.0472(5) Uani d . 1 C
C3 0.6793(2) -0.0129(2) 0.6080(2) 0.0591(6) Uani d . 1 C
H3 0.6339 -0.0829 0.6228 0.071 Uiso calc R 1 H
C4 0.6757(2) 0.1178(2) 0.6835(2) 0.0594(6) Uani d . 1 C
H4 0.6249 0.1373 0.7475 0.071 Uiso calc R 1 H
C5 0.7479(2) 0.2202(2) 0.66358(17) 0.0486(5) Uani d . 1 C
C6 0.81973(19) 0.19730(19) 0.56482(16) 0.0412(4) Uani d . 1 C
C7 0.81672(18) 0.06393(18) 0.48470(17) 0.0404(4) Uani d . 1 C
C8 0.87676(19) 0.03312(19) 0.36697(17) 0.0417(4) Uani d . 1 C
H8A 0.9741 0.0684 0.3878 0.050 Uiso calc R 1 H
H8B 0.8722 -0.0639 0.3261 0.050 Uiso calc R 1 H
C9 0.8897(2) 0.30903(19) 0.53468(16) 0.0434(4) Uani d . 1 C
H9A 0.8947 0.3935 0.6033 0.052 Uiso calc R 1 H
H9B 0.9841 0.2895 0.5234 0.052 Uiso calc R 1 H
C10 0.67423(18) 0.03475(17) 0.21357(16) 0.0379(4) Uani d . 1 C
C11 0.6829(2) 0.36657(17) 0.42607(16) 0.0390(4) Uani d . 1 C
C12 0.82507(18) 0.23392(17) 0.30060(15) 0.0354(4) Uani d . 1 C
C13 0.96537(19) 0.26171(19) 0.26505(18) 0.0433(4) Uani d . 1 C
C14 1.0811(3) 0.2167(3) 0.0922(3) 0.0732(7) Uani d . 1 C
H14A 1.1550 0.1670 0.1156 0.088 Uiso calc R 1 H
H14B 1.1152 0.3114 0.1220 0.088 Uiso calc R 1 H
C15 1.0384(4) 0.1660(3) -0.0441(3) 0.0982(10) Uani d . 1 C
H15A 0.9939 0.0758 -0.0716 0.147 Uiso calc R 1 H
H15B 1.1191 0.1659 -0.0818 0.147 Uiso calc R 1 H
H15C 0.9745 0.2234 -0.0671 0.147 Uiso calc R 1 H
C16 0.69285(18) 0.25597(17) 0.21718(15) 0.0358(4) Uani d . 1 C
C17 0.7186(2) 0.31826(19) 0.12066(17) 0.0435(4) Uani d . 1 C
C18 0.8069(3) 0.5209(3) 0.1019(3) 0.0697(7) Uani d . 1 C
H18A 0.8904 0.5827 0.1392 0.084 Uiso calc R 1 H
H18B 0.8189 0.4627 0.0203 0.084 Uiso calc R 1 H
C19 0.6869(3) 0.5974(3) 0.0909(3) 0.0929(9) Uani d . 1 C
H19A 0.6031 0.5369 0.0612 0.139 Uiso calc R 1 H
H19B 0.6970 0.6426 0.0339 0.139 Uiso calc R 1 H
H19C 0.6818 0.6628 0.1703 0.139 Uiso calc R 1 H
C20 0.46796(19) 0.1200(2) 0.12854(18) 0.0470(5) Uani d . 1 C
H20A 0.4446 0.1535 0.0614 0.056 Uiso calc R 1 H
H20B 0.4266 0.0276 0.1011 0.056 Uiso calc R 1 H
C21 0.4703(2) 0.3364(2) 0.27194(19) 0.0483(5) Uani d . 1 C
H21A 0.4307 0.3907 0.3419 0.058 Uiso calc R 1 H
H21B 0.4469 0.3713 0.2057 0.058 Uiso calc R 1 H
N1 0.7426(2) 0.3560(2) 0.75081(16) 0.0600(5) Uani d . 1 N
N2 0.80236(15) 0.09153(14) 0.28193(13) 0.0360(3) Uani d . 1 N
N3 0.81338(16) 0.32315(14) 0.42234(13) 0.0387(4) Uani d . 1 N
N4 0.61829(15) 0.12341(14) 0.15920(13) 0.0379(3) Uani d . 1 N
N5 0.61892(16) 0.34618(14) 0.30650(13) 0.0384(4) Uani d . 1 N
O1 0.76296(16) -0.16808(14) 0.43397(14) 0.0594(4) Uani d . 1 O
O2 0.8501(2) 0.42990(19) 0.79215(16) 0.0834(6) Uani d . 1 O
O3 0.6308(2) 0.38728(18) 0.78133(16) 0.0791(5) Uani d . 1 O
O4 0.62129(14) -0.07552(13) 0.19868(14) 0.0545(4) Uani d . 1 O
O5 0.63453(16) 0.41730(14) 0.51834(12) 0.0541(4) Uani d . 1 O
O6 1.06315(16) 0.32901(19) 0.33582(15) 0.0732(5) Uani d . 1 O
O7 0.95947(14) 0.19839(14) 0.14557(13) 0.0517(4) Uani d . 1 O
O8 0.67792(18) 0.26598(17) 0.01277(13) 0.0667(4) Uani d . 1 O
O9 0.78743(16) 0.43882(14) 0.17747(13) 0.0563(4) Uani d . 1 O
O10 0.41237(13) 0.20003(14) 0.23236(13) 0.0502(3) Uani d . 1 O
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
O1 C1 H1A 109.5 ?
O1 C1 H1B 109.5 ?
H1A C1 H1B 109.5 ?
O1 C1 H1C 109.5 ?
H1A C1 H1C 109.5 ?
H1B C1 H1C 109.5 ?
O1 C2 C3 123.38(18) ?
O1 C2 C7 115.93(18) ?
C3 C2 C7 120.68(19) ?
C4 C3 C2 120.0(2) ?
C4 C3 H3 120.0 ?
C2 C3 H3 120.0 ?
C3 C4 C5 119.4(2) ?
C3 C4 H4 120.3 ?
C5 C4 H4 120.3 ?
C4 C5 C6 122.67(19) ?
C4 C5 N1 115.84(19) ?
C6 C5 N1 121.47(18) ?
C5 C6 C7 117.35(17) ?
C5 C6 C9 123.66(17) ?
C7 C6 C9 118.80(16) ?
C6 C7 C2 119.67(17) ?
C6 C7 C8 120.29(16) ?
C2 C7 C8 119.94(17) y
N2 C8 C7 112.31(14) y
N2 C8 H8A 109.1 ?
C7 C8 H8A 109.1 ?
N2 C8 H8B 109.1 ?
C7 C8 H8B 109.1 ?
H8A C8 H8B 107.9 ?
N3 C9 C6 111.48(14) ?
N3 C9 H9A 109.3 ?
C6 C9 H9A 109.3 ?
N3 C9 H9B 109.3 ?
C6 C9 H9B 109.3 ?
H9A C9 H9B 108.0 ?
O4 C10 N2 125.98(17) ?
O4 C10 N4 125.68(17) ?
N2 C10 N4 108.27(14) y
O5 C11 N3 125.57(17) ?
O5 C11 N5 126.22(17) ?
N3 C11 N5 108.18(15) ?
N3 C12 N2 114.23(14) ?
N3 C12 C13 112.07(14) ?
N2 C12 C13 109.38(14) ?
N3 C12 C16 103.11(13) ?
N2 C12 C16 102.39(13) y
C13 C12 C16 115.31(14) ?
O6 C13 O7 126.17(18) ?
O6 C13 C12 124.39(18) ?
O7 C13 C12 109.44(15) ?
O7 C14 C15 107.9(2) ?
O7 C14 H14A 110.1 ?
C15 C14 H14A 110.1 ?
O7 C14 H14B 110.1 ?
C15 C14 H14B 110.1 ?
H14A C14 H14B 108.4 ?
C14 C15 H15A 109.5 ?
C14 C15 H15B 109.5 ?
H15A C15 H15B 109.5 ?
C14 C15 H15C 109.5 ?
H15A C15 H15C 109.5 ?
H15B C15 H15C 109.5 ?
N4 C16 N5 111.54(14) ?
N4 C16 C17 111.24(14) ?
N5 C16 C17 109.63(14) ?
N4 C16 C12 104.10(13) ?
N5 C16 C12 103.10(13) ?
C17 C16 C12 116.90(14) ?
O8 C17 O9 126.44(18) ?
O8 C17 C16 124.30(18) ?
O9 C17 C16 109.22(15) ?
C19 C18 O9 110.8(2) ?
C19 C18 H18A 109.5 ?
O9 C18 H18A 109.5 ?
C19 C18 H18B 109.5 ?
O9 C18 H18B 109.5 ?
H18A C18 H18B 108.1 ?
C18 C19 H19A 109.5 ?
C18 C19 H19B 109.5 ?
H19A C19 H19B 109.5 ?
C18 C19 H19C 109.5 ?
H19A C19 H19C 109.5 ?
H19B C19 H19C 109.5 ?
O10 C20 N4 110.87(15) y
O10 C20 H20A 109.5 ?
N4 C20 H20A 109.5 ?
O10 C20 H20B 109.5 ?
N4 C20 H20B 109.5 ?
H20A C20 H20B 108.1 ?
O10 C21 N5 110.72(14) ?
O10 C21 H21A 109.5 ?
N5 C21 H21A 109.5 ?
O10 C21 H21B 109.5 ?
N5 C21 H21B 109.5 ?
H21A C21 H21B 108.1 ?
O2 N1 O3 123.6(2) ?
O2 N1 C5 118.3(2) ?
O3 N1 C5 118.0(2) ?
C10 N2 C12 112.36(14) ?
C10 N2 C8 120.97(14) ?
C12 N2 C8 121.83(14) ?
C11 N3 C12 111.60(14) ?
C11 N3 C9 117.68(15) ?
C12 N3 C9 122.33(15) ?
C10 N4 C16 110.76(14) ?
C10 N4 C20 119.12(15) ?
C16 N4 C20 115.74(14) ?
C11 N5 C21 122.03(15) ?
C11 N5 C16 110.98(14) ?
C21 N5 C16 116.37(14) ?
C2 O1 C1 118.21(18) ?
C13 O7 C14 118.00(17) ?
C17 O9 C18 117.11(17) ?
C20 O10 C21 109.93(14) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
C1 O1 1.426(3) ?
C1 H1A 0.9600 ?
C1 H1B 0.9600 ?
C1 H1C 0.9600 ?
C2 O1 1.359(2) ?
C2 C3 1.383(3) y
C2 C7 1.404(3) y
C3 C4 1.369(3) ?
C3 H3 0.9300 ?
C4 C5 1.377(3) ?
C4 H4 0.9300 ?
C5 C6 1.398(3) ?
C5 N1 1.460(3) ?
C6 C7 1.399(3) ?
C6 C9 1.515(3) ?
C7 C8 1.517(3) y
C8 N2 1.463(2) y
C8 H8A 0.9700 ?
C8 H8B 0.9700 ?
C9 N3 1.468(2) ?
C9 H9A 0.9700 ?
C9 H9B 0.9700 ?
C10 O4 1.205(2) y
C10 N2 1.369(2) y
C10 N4 1.390(2) y
C11 O5 1.206(2) ?
C11 N3 1.372(2) ?
C11 N5 1.384(2) ?
C12 N3 1.439(2) ?
C12 N2 1.453(2) y
C12 C13 1.537(2) ?
C12 C16 1.571(2) y
C13 O6 1.187(2) ?
C13 O7 1.319(2) ?
C14 O7 1.459(2) ?
C14 C15 1.484(4) ?
C14 H14A 0.9700 ?
C14 H14B 0.9700 ?
C15 H15A 0.9600 ?
C15 H15B 0.9600 ?
C15 H15C 0.9600 ?
C16 N4 1.444(2) y
C16 N5 1.457(2) ?
C16 C17 1.538(2) ?
C17 O8 1.188(2) ?
C17 O9 1.321(2) ?
C18 C19 1.463(4) ?
C18 O9 1.465(2) ?
C18 H18A 0.9700 ?
C18 H18B 0.9700 ?
C19 H19A 0.9600 ?
C19 H19B 0.9600 ?
C19 H19C 0.9600 ?
C20 O10 1.421(2) ?
C20 N4 1.452(2) y
C20 H20A 0.9700 ?
C20 H20B 0.9700 ?
C21 O10 1.423(2) y
C21 N5 1.435(2) ?
C21 H21A 0.9700 ?
C21 H21B 0.9700 ?
N1 O2 1.213(3) ?
N1 O3 1.221(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
C3 H3 O10 2_656 0.93 2.50 3.342(3) 150 y
C21 H21A O5 2_666 0.97 2.31 3.233(2) 158 y
C18 H18A O2 2_766 0.97 2.56 3.343(3) 138 y
C14 H14B O2 2_766 0.97 2.57 3.519(3) 167 y
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
O1 C2 C3 C4 177.5(2)
C7 C2 C3 C4 -1.5(3)
C2 C3 C4 C5 -2.6(4)
C3 C4 C5 C6 3.5(3)
C3 C4 C5 N1 -177.9(2)
C4 C5 C6 C7 -0.2(3)
N1 C5 C6 C7 -178.78(18)
C4 C5 C6 C9 174.65(19)
N1 C5 C6 C9 -3.9(3)
C5 C6 C7 C2 -3.8(3)
C9 C6 C7 C2 -178.99(17)
C5 C6 C7 C8 172.41(17)
C9 C6 C7 C8 -2.8(3)
O1 C2 C7 C6 -174.30(16)
C3 C2 C7 C6 4.8(3)
O1 C2 C7 C8 9.4(3)
C3 C2 C7 C8 -171.46(18)
C6 C7 C8 N2 -63.0(2)
C2 C7 C8 N2 113.21(19)
C5 C6 C9 N3 -108.2(2)
C7 C6 C9 N3 66.6(2)
N3 C12 C13 O6 13.8(3)
N2 C12 C13 O6 -113.9(2)
C16 C12 C13 O6 131.4(2)
N3 C12 C13 O7 -166.84(15)
N2 C12 C13 O7 65.42(18)
C16 C12 C13 O7 -49.3(2)
N3 C12 C16 N4 -121.48(13)
N2 C12 C16 N4 -2.63(16)
C13 C12 C16 N4 116.05(15)
N3 C12 C16 N5 -4.92(16)
N2 C12 C16 N5 113.93(14)
C13 C12 C16 N5 -127.39(15)
N3 C12 C16 C17 115.40(16)
N2 C12 C16 C17 -125.75(15)
C13 C12 C16 C17 -7.1(2)
N4 C16 C17 O8 2.5(3)
N5 C16 C17 O8 -121.3(2)
C12 C16 C17 O8 121.9(2)
N4 C16 C17 O9 -179.71(15)
N5 C16 C17 O9 56.45(19)
C12 C16 C17 O9 -60.3(2)
C4 C5 N1 O2 135.0(2)
C6 C5 N1 O2 -46.4(3)
C4 C5 N1 O3 -42.5(3)
C6 C5 N1 O3 136.1(2)
O4 C10 N2 C12 -169.24(17)
N4 C10 N2 C12 13.63(19)
O4 C10 N2 C8 -13.5(3)
N4 C10 N2 C8 169.41(14)
N3 C12 N2 C10 104.18(17)
C13 C12 N2 C10 -129.30(15)
C16 C12 N2 C10 -6.52(18)
N3 C12 N2 C8 -51.4(2)
C13 C12 N2 C8 75.16(19)
C16 C12 N2 C8 -162.06(14)
C7 C8 N2 C10 -75.8(2)
C7 C8 N2 C12 77.7(2)
O5 C11 N3 C12 163.25(17)
N5 C11 N3 C12 -18.73(19)
O5 C11 N3 C9 14.2(3)
N5 C11 N3 C9 -167.75(14)
N2 C12 N3 C11 -95.88(17)
C13 C12 N3 C11 139.01(15)
C16 C12 N3 C11 14.39(17)
N2 C12 N3 C9 51.5(2)
C13 C12 N3 C9 -73.64(19)
C16 C12 N3 C9 161.74(14)
C6 C9 N3 C11 66.5(2)
C6 C9 N3 C12 -79.0(2)
O4 C10 N4 C16 167.50(17)
N2 C10 N4 C16 -15.36(18)
O4 C10 N4 C20 29.5(3)
N2 C10 N4 C20 -153.33(15)
N5 C16 N4 C10 -99.68(16)
C17 C16 N4 C10 137.58(15)
C12 C16 N4 C10 10.84(17)
N5 C16 N4 C20 39.8(2)
C17 C16 N4 C20 -82.92(18)
C12 C16 N4 C20 150.34(14)
O10 C20 N4 C10 84.80(19)
O10 C20 N4 C16 -51.2(2)
O5 C11 N5 C21 -23.8(3)
N3 C11 N5 C21 158.19(15)
O5 C11 N5 C16 -167.04(17)
N3 C11 N5 C16 14.96(19)
O10 C21 N5 C11 -90.42(19)
O10 C21 N5 C16 51.0(2)
N4 C16 N5 C11 105.40(16)
C17 C16 N5 C11 -130.93(15)
C12 C16 N5 C11 -5.74(17)
N4 C16 N5 C21 -40.1(2)
C17 C16 N5 C21 83.56(18)
C12 C16 N5 C21 -151.25(15)
C3 C2 O1 C1 8.2(3)
C7 C2 O1 C1 -172.69(19)
O6 C13 O7 C14 -3.2(3)
C12 C13 O7 C14 177.43(18)
C15 C14 O7 C13 -166.0(2)
O8 C17 O9 C18 4.9(3)
C16 C17 O9 C18 -172.78(17)
C19 C18 O9 C17 86.1(3)
N4 C20 O10 C21 60.3(2)
N5 C21 O10 C20 -60.17(19)
