#------------------------------------------------------------------------------
#$Date: 2021-07-05 20:05:20 +0200 (lun 05 de jul de 2021) $
#$Revision: 267218 $
#$URL: svn://www.crystallography.net/cod/cif/7/06/06/7060694.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7060694
loop_
_publ_author_name
'Yang, Rui'
'Liu, Yifei'
'Dong, Zhen'
'Li, Haiyan'
'Ye, Zhiwen'
_publ_section_title
;
 3-R-4-(5-Methyleneazide-1,2,4-oxadiazol-3-yl)furazan and its ionic salts
 as low-sensitivity and high-detonation energetic materials
;
_journal_issue                   25
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              11380
_journal_page_last               11389
_journal_paper_doi               10.1039/D1NJ01099A
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C5 H2 N9 O4, H4 N'
_chemical_formula_sum            'C5 H6 N10 O4'
_chemical_formula_weight         270.20
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_block_doi                 10.5517/ccdc.csd.cc26nh6l
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-11-20 deposited with the CCDC.	2021-05-25 downloaded from the CCDC.
;
_cell_angle_alpha                93.199(5)
_cell_angle_beta                 99.554(4)
_cell_angle_gamma                106.901(4)
_cell_formula_units_Z            4
_cell_length_a                   8.2548(13)
_cell_length_b                   10.4530(17)
_cell_length_c                   13.508(2)
_cell_measurement_reflns_used    4561
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      2.42
_cell_volume                     1093.1(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 10.42
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON 100'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_av_unetI/netI     0.0801
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15368
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.552
_diffrn_reflns_theta_min         2.423
_diffrn_source.source            'Ius 2.0'
_diffrn_source.type              microfocus
_exptl_absorpt_coefficient_mu    0.142
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6711
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.642
_exptl_crystal_description       plate
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.428
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     367
_refine_ls_number_reflns         4980
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.1521
_refine_ls_R_factor_gt           0.0688
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0825P)²+0.5691P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1551
_refine_ls_wR_factor_ref         0.1897
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2573
_reflns_number_total             4980
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj01099a2.cif
_cod_data_source_block           Yr201117_2_a
_cod_depositor_comments
'Adding full bibliography for 7060694--7060695.cif.'
_cod_database_code               7060694
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.972
_shelx_estimated_absorpt_t_max   0.999
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2416(4) 0.7903(4) 0.1180(3) 0.0540(9) Uani 1 1 d . U . . .
C2 C 0.1986(4) 0.6842(4) 0.0379(3) 0.0600(9) Uani 1 1 d . U . . .
C3 C 0.2425(5) 0.5600(4) 0.0332(3) 0.0648(10) Uani 1 1 d . U . . .
C4 C 0.3095(5) 0.3900(5) 0.0749(4) 0.0751(12) Uani 1 1 d . . . . .
C5 C 0.3510(6) 0.2794(5) 0.1254(4) 0.0908(14) Uani 1 1 d . . . . .
H5A H 0.416977 0.312848 0.192967 0.109 Uiso 1 1 calc R U . . .
H5B H 0.245529 0.210863 0.130785 0.109 Uiso 1 1 calc R U . . .
C6 C 0.1232(4) 0.6549(3) 0.5869(2) 0.0364(7) Uani 1 1 d . . . . .
C7 C 0.2204(3) 0.5739(3) 0.6355(2) 0.0360(7) Uani 1 1 d . . . . .
C8 C 0.1630(3) 0.4492(3) 0.6794(2) 0.0340(7) Uani 1 1 d . . . . .
C9 C 0.1739(4) 0.2755(3) 0.7429(2) 0.0395(7) Uani 1 1 d . . . . .
C10 C 0.2144(5) 0.1582(3) 0.7858(3) 0.0547(9) Uani 1 1 d . . . . .
H10A H 0.163899 0.139710 0.845430 0.066 Uiso 1 1 calc R U . . .
H10B H 0.338252 0.177360 0.805289 0.066 Uiso 1 1 calc R U . . .
N1 N 0.1716(4) 0.8829(4) 0.0878(3) 0.0727(9) Uani 1 1 d . . . . .
N2 N 0.1047(5) 0.7128(4) -0.0402(3) 0.0849(11) Uani 1 1 d . . . . .
N3 N 0.2892(4) 0.4972(3) 0.1156(2) 0.0638(8) Uani 1 1 d . . . . .
N4 N 0.2354(6) 0.4962(4) -0.0531(3) 0.0993(13) Uani 1 1 d . . . . .
N5 N 0.4492(8) 0.2232(6) 0.0675(5) 0.154(2) Uani 1 1 d . . . . .
N6 N 0.5188(7) 0.1507(6) 0.1100(5) 0.141(2) Uani 1 1 d . . . . .
N7 N 0.5834(8) 0.0723(7) 0.1307(7) 0.185(3) Uani 1 1 d . . . . .
N8 N 0.3391(3) 0.7817(3) 0.2085(2) 0.0496(7) Uani 1 1 d . . . . .
N9 N 0.3588(3) 0.8754(3) 0.2815(2) 0.0489(7) Uani 1 1 d . . . . .
N10 N 0.2313(3) 0.7581(3) 0.5580(2) 0.0511(7) Uani 1 1 d . . . . .
N11 N 0.3834(3) 0.6275(3) 0.6341(2) 0.0527(7) Uani 1 1 d . . . . .
N12 N 0.2739(3) 0.3783(2) 0.71357(18) 0.0378(6) Uani 1 1 d . . . . .
N13 N 0.0048(3) 0.3941(3) 0.6873(2) 0.0503(7) Uani 1 1 d . . . . .
N14 N 0.1413(5) 0.0371(3) 0.7065(2) 0.0675(9) Uani 1 1 d . U . . .
N15 N 0.0573(6) -0.0569(4) 0.7345(3) 0.0805(10) Uani 1 1 d . U . . .
N16 N -0.0292(7) -0.1587(5) 0.7494(3) 0.1172(16) Uani 1 1 d . U . . .
N17 N -0.0532(3) 0.6165(2) 0.57624(19) 0.0387(6) Uani 1 1 d . . . . .
N18 N -0.1303(3) 0.7000(2) 0.53569(19) 0.0382(6) Uani 1 1 d . . . . .
O1 O 0.0859(4) 0.8350(4) -0.0112(2) 0.0938(10) Uani 1 1 d . . . . .
O2 O 0.2812(5) 0.3816(3) -0.0258(2) 0.0972(10) Uani 1 1 d . . . . .
O3 O 0.4347(3) 0.8583(2) 0.36640(18) 0.0606(7) Uani 1 1 d . . . . .
O4 O 0.3059(3) 0.9742(2) 0.2731(2) 0.0668(7) Uani 1 1 d . . . . .
O5 O 0.3943(3) 0.7410(2) 0.5871(2) 0.0639(7) Uani 1 1 d . . . . .
O6 O 0.0101(3) 0.2761(2) 0.73022(18) 0.0532(6) Uani 1 1 d . . . . .
O7 O -0.2900(3) 0.6658(2) 0.52668(18) 0.0542(6) Uani 1 1 d . . . . .
O8 O -0.0514(3) 0.8084(2) 0.50703(17) 0.0481(6) Uani 1 1 d . . . . .
N19 N 0.3621(3) 0.5661(3) 0.3470(2) 0.0511(8) Uani 1 1 d D . . . .
H19A H 0.346(4) 0.557(3) 0.2870(14) 0.077 Uiso 1 1 d D U . . .
H19B H 0.279(3) 0.525(3) 0.366(2) 0.077 Uiso 1 1 d D U . . .
H19C H 0.437(3) 0.535(3) 0.368(2) 0.077 Uiso 1 1 d D U . . .
H19D H 0.391(4) 0.643(2) 0.367(2) 0.077 Uiso 1 1 d D U . . .
N20 N 0.7333(3) 0.9768(2) 0.5154(2) 0.0446(7) Uani 1 1 d D . . . .
H20A H 0.780(3) 1.058(2) 0.500(2) 0.067 Uiso 1 1 d D U . . .
H20B H 0.708(3) 0.980(3) 0.5763(15) 0.067 Uiso 1 1 d D U . . .
H20C H 0.801(3) 0.926(2) 0.511(2) 0.067 Uiso 1 1 d D U . . .
H20D H 0.633(3) 0.939(3) 0.4709(18) 0.067 Uiso 1 1 d D U . . .
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 N8 131.3(3) . . ?
N1 C1 C2 108.9(3) . . ?
N8 C1 C2 119.8(3) . . ?
N2 C2 C1 109.4(4) . . ?
N2 C2 C3 120.1(4) . . ?
C1 C2 C3 130.5(3) . . ?
N4 C3 N3 114.3(4) . . ?
N4 C3 C2 120.4(4) . . ?
N3 C3 C2 125.3(3) . . ?
N3 C4 O2 112.7(4) . . ?
N3 C4 C5 128.1(4) . . ?
O2 C4 C5 119.2(4) . . ?
N5 C5 C4 108.9(4) . . ?
N5 C5 H5A 109.9 . . ?
C4 C5 H5A 109.9 . . ?
N5 C5 H5B 109.9 . . ?
C4 C5 H5B 109.9 . . ?
H5A C5 H5B 108.3 . . ?
N10 C6 N17 131.3(3) . . ?
N10 C6 C7 108.2(2) . . ?
N17 C6 C7 120.5(2) . . ?
N11 C7 C6 109.6(2) . . ?
N11 C7 C8 120.1(2) . . ?
C6 C7 C8 130.3(2) . . ?
N13 C8 N12 114.8(3) . . ?
N13 C8 C7 123.2(2) . . ?
N12 C8 C7 122.0(2) . . ?
N12 C9 O6 113.3(2) . . ?
N12 C9 C10 129.3(3) . . ?
O6 C9 C10 117.4(3) . . ?
C9 C10 N14 108.7(3) . . ?
C9 C10 H10A 110.0 . . ?
N14 C10 H10A 110.0 . . ?
C9 C10 H10B 110.0 . . ?
N14 C10 H10B 110.0 . . ?
H10A C10 H10B 108.3 . . ?
C1 N1 O1 104.9(3) . . ?
C2 N2 O1 105.6(3) . . ?
C4 N3 C3 103.0(3) . . ?
C3 N4 O2 103.1(3) . . ?
N6 N5 C5 115.0(6) . . ?
N7 N6 N5 166.0(9) . . ?
N9 N8 C1 116.4(3) . . ?
O4 N9 O3 119.6(3) . . ?
O4 N9 N8 125.1(3) . . ?
O3 N9 N8 115.2(3) . . ?
C6 N10 O5 105.1(2) . . ?
C7 N11 O5 105.7(2) . . ?
C9 N12 C8 102.4(2) . . ?
C8 N13 O6 102.9(2) . . ?
N15 N14 C10 114.1(3) . . ?
N16 N15 N14 170.7(4) . . ?
N18 N17 C6 116.2(2) . . ?
O7 N18 O8 120.4(2) . . ?
O7 N18 N17 116.3(2) . . ?
O8 N18 N17 123.3(2) . . ?
N2 O1 N1 111.3(3) . . ?
C4 O2 N4 106.9(3) . . ?
N11 O5 N10 111.3(2) . . ?
C9 O6 N13 106.5(2) . . ?
H19A N19 H19B 111(2) . . ?
H19A N19 H19C 108.2(19) . . ?
H19B N19 H19C 107.0(19) . . ?
H19A N19 H19D 110.0(19) . . ?
H19B N19 H19D 112(2) . . ?
H19C N19 H19D 109(2) . . ?
H20A N20 H20B 110.7(17) . . ?
H20A N20 H20C 111.5(17) . . ?
H20B N20 H20C 110.9(17) . . ?
H20A N20 H20D 107.9(16) . . ?
H20B N20 H20D 107.5(17) . . ?
H20C N20 H20D 108.1(17) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.314(5) . ?
C1 N8 1.370(4) . ?
C1 C2 1.428(5) . ?
C2 N2 1.304(5) . ?
C2 C3 1.447(6) . ?
C3 N4 1.294(5) . ?
C3 N3 1.380(5) . ?
C4 N3 1.287(5) . ?
C4 O2 1.335(5) . ?
C4 C5 1.469(6) . ?
C5 N5 1.432(7) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 N10 1.310(4) . ?
C6 N17 1.374(4) . ?
C6 C7 1.439(4) . ?
C7 N11 1.302(4) . ?
C7 C8 1.448(4) . ?
C8 N13 1.290(4) . ?
C8 N12 1.377(3) . ?
C9 N12 1.278(4) . ?
C9 O6 1.336(3) . ?
C9 C10 1.485(4) . ?
C10 N14 1.518(5) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
N1 O1 1.395(4) . ?
N2 O1 1.375(5) . ?
N4 O2 1.407(5) . ?
N5 N6 1.194(7) . ?
N6 N7 1.125(7) . ?
N8 N9 1.305(4) . ?
N9 O4 1.237(3) . ?
N9 O3 1.261(3) . ?
N10 O5 1.403(3) . ?
N11 O5 1.364(3) . ?
N13 O6 1.401(3) . ?
N14 N15 1.149(5) . ?
N15 N16 1.146(5) . ?
N17 N18 1.315(3) . ?
N18 O7 1.244(3) . ?
N18 O8 1.250(3) . ?
N19 H19A 0.794(18) . ?
N19 H19B 0.791(19) . ?
N19 H19C 0.804(19) . ?
N19 H19D 0.788(19) . ?
N20 H20A 0.878(18) . ?
N20 H20B 0.883(18) . ?
N20 H20C 0.881(18) . ?
N20 H20D 0.905(18) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C5 H5A N11 0.97 2.55 3.514(6) 170.5 2_666 yes
C5 H5B N16 0.97 2.57 3.360(7) 138.8 2_556 yes
C10 H10B N8 0.97 2.61 3.542(4) 160.6 2_666 yes
N19 H19A N3 0.794(18) 2.298(19) 3.086(4) 171(3) . yes
N19 H19A N8 0.794(18) 2.64(3) 3.036(4) 113(2) . yes
N19 H19B N17 0.791(19) 2.295(19) 3.080(4) 172(3) 2_566 yes
N19 H19B O7 0.791(19) 2.54(3) 3.017(3) 120(3) 2_566 yes
N19 H19C N11 0.804(19) 2.55(2) 3.305(4) 156(3) 2_666 yes
N19 H19D O3 0.788(19) 2.17(2) 2.925(4) 159(3) . yes
N20 H20A N10 0.878(18) 2.13(2) 2.946(3) 153(2) 2_676 yes
N20 H20A O8 0.878(18) 2.29(2) 2.990(3) 137(2) 2_676 yes
N20 H20B N9 0.883(18) 2.60(2) 3.376(4) 146(2) 2_676 yes
N20 H20B O3 0.883(18) 2.48(2) 3.043(3) 122(2) 2_676 yes
N20 H20B O4 0.883(18) 2.092(19) 2.961(4) 168(3) 2_676 yes
N20 H20C N18 0.881(18) 2.61(2) 3.405(3) 150(2) 1_655 yes
N20 H20C O7 0.881(18) 2.63(2) 3.215(3) 125(2) 1_655 yes
N20 H20C O8 0.881(18) 1.972(18) 2.852(3) 177(3) 1_655 yes
N20 H20D O3 0.905(18) 1.920(19) 2.822(4) 174(2) . yes
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 N2 0.5(4) . . . . ?
N8 C1 C2 N2 179.5(3) . . . . ?
N1 C1 C2 C3 -179.5(4) . . . . ?
N8 C1 C2 C3 -0.5(6) . . . . ?
N2 C2 C3 N4 20.5(6) . . . . ?
C1 C2 C3 N4 -159.6(4) . . . . ?
N2 C2 C3 N3 -157.6(4) . . . . ?
C1 C2 C3 N3 22.3(6) . . . . ?
N3 C4 C5 N5 -149.1(5) . . . . ?
O2 C4 C5 N5 33.9(6) . . . . ?
N10 C6 C7 N11 -0.8(4) . . . . ?
N17 C6 C7 N11 178.0(3) . . . . ?
N10 C6 C7 C8 -179.2(3) . . . . ?
N17 C6 C7 C8 -0.4(5) . . . . ?
N11 C7 C8 N13 176.8(3) . . . . ?
C6 C7 C8 N13 -5.0(5) . . . . ?
N11 C7 C8 N12 -5.2(4) . . . . ?
C6 C7 C8 N12 173.1(3) . . . . ?
N12 C9 C10 N14 -106.5(4) . . . . ?
O6 C9 C10 N14 72.1(4) . . . . ?
N8 C1 N1 O1 -179.2(3) . . . . ?
C2 C1 N1 O1 -0.3(4) . . . . ?
C1 C2 N2 O1 -0.4(4) . . . . ?
C3 C2 N2 O1 179.6(3) . . . . ?
O2 C4 N3 C3 0.7(4) . . . . ?
C5 C4 N3 C3 -176.5(4) . . . . ?
N4 C3 N3 C4 -0.4(5) . . . . ?
C2 C3 N3 C4 177.8(4) . . . . ?
N3 C3 N4 O2 0.0(5) . . . . ?
C2 C3 N4 O2 -178.3(3) . . . . ?
C4 C5 N5 N6 166.2(6) . . . . ?
C5 N5 N6 N7 157(2) . . . . ?
N1 C1 N8 N9 5.4(5) . . . . ?
C2 C1 N8 N9 -173.3(3) . . . . ?
C1 N8 N9 O4 -4.7(4) . . . . ?
C1 N8 N9 O3 173.5(3) . . . . ?
N17 C6 N10 O5 -178.0(3) . . . . ?
C7 C6 N10 O5 0.7(3) . . . . ?
C6 C7 N11 O5 0.5(3) . . . . ?
C8 C7 N11 O5 179.1(3) . . . . ?
O6 C9 N12 C8 -0.1(3) . . . . ?
C10 C9 N12 C8 178.5(3) . . . . ?
N13 C8 N12 C9 0.1(3) . . . . ?
C7 C8 N12 C9 -178.1(3) . . . . ?
N12 C8 N13 O6 -0.1(3) . . . . ?
C7 C8 N13 O6 178.1(3) . . . . ?
C9 C10 N14 N15 -128.6(4) . . . . ?
N10 C6 N17 N18 -4.9(5) . . . . ?
C7 C6 N17 N18 176.6(3) . . . . ?
C6 N17 N18 O7 -179.5(2) . . . . ?
C6 N17 N18 O8 0.5(4) . . . . ?
C2 N2 O1 N1 0.2(4) . . . . ?
C1 N1 O1 N2 0.1(4) . . . . ?
N3 C4 O2 N4 -0.7(5) . . . . ?
C5 C4 O2 N4 176.8(4) . . . . ?
C3 N4 O2 C4 0.4(5) . . . . ?
C7 N11 O5 N10 -0.1(4) . . . . ?
C6 N10 O5 N11 -0.4(3) . . . . ?
N12 C9 O6 N13 0.0(3) . . . . ?
C10 C9 O6 N13 -178.8(3) . . . . ?
C8 N13 O6 C9 0.0(3) . . . . ?
