#------------------------------------------------------------------------------
#$Date: 2019-11-08 03:01:32 +0200 (Fri, 08 Nov 2019) $
#$Revision: 224945 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/87/7058759.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_7058759
loop_
_publ_author_name
'Wu, Shuo'
'Lin, Guowei'
'Yang, Zhengyi'
'Yang, Qi'
'Wei, Qing'
'Xie, Gang'
'Chen, Sanping'
'Gao, Shengli'
'Lu, Jack Y.'
_publ_section_title
;
 Crystal structures, thermodynamics and accelerating thermal decomposition
 of RDX: two new energetic coordination polymers based on a Y-shaped
 ligand of tris(5-aminotetrazole)triazine
;
_journal_issue                   36
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              14336
_journal_paper_doi               10.1039/C9NJ03387D
_journal_volume                  43
_journal_year                    2019
_chemical_formula_moiety         'C12 H10 N36 O2 Zn2, 3(H2 O)'
_chemical_formula_sum            'C12 H16 N36 O5 Zn2'
_chemical_formula_weight         875.35
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2018-11-22
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-08-13 deposited with the CCDC.    2019-08-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.345(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.4524(16)
_cell_length_b                   9.1886(10)
_cell_length_c                   25.704(3)
_cell_measurement_reflns_used    1318
_cell_measurement_temperature    220
_cell_measurement_theta_max      21.956
_cell_measurement_theta_min      2.725
_cell_volume                     2936.0(6)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      220.0
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_av_unetI/netI     0.2664
_diffrn_reflns_Laue_measured_fraction_full 0.956
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_number            4948
_diffrn_reflns_point_group_measured_fraction_full 0.956
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        25.008
_diffrn_reflns_theta_max         25.008
_diffrn_reflns_theta_min         1.587
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.735
_exptl_absorpt_correction_T_max  0.149524
_exptl_absorpt_correction_T_min  0.107735
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.

Final HKLF 4 output contains 21692 reflections, Rint = 0.1223
 (3343 with I > 3sig(I), Rint = 0.0505)
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.980
_exptl_crystal_description       needle
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.112
_refine_diff_density_min         -1.016
_refine_diff_density_rms         0.230
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     507
_refine_ls_number_reflns         4948
_refine_ls_number_restraints     497
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.1881
_refine_ls_R_factor_gt           0.0869
_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)+(0.1565P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2461
_refine_ls_wR_factor_ref         0.2899
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2348
_reflns_number_total             4948
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9nj03387d2.cif
_cod_data_source_block           mo_20181087-301_0m_4
_cod_depositor_comments
'Adding full bibliography for 7058758--7058759.cif.'
_cod_original_cell_volume        2936.1(6)
_cod_database_code               7058759
_shelx_shelxl_version_number     2014/7
_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_max   0.950
_shelx_estimated_absorpt_t_min   0.874
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Free rotating group:
 O4(H4A,H4B), O1(H1A,H1B), O2(H2A,H2B)
3.b Rotating group:
 O5(H5A,H5B), O3(H3A,H3B)
3.c Aromatic/amide H refined with riding coordinates:
 N27(H27), N9(H9), N32(H32), N23(H23), N14(H14), N5(H5)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
Zn1 Zn 0.22113(11) 0.68828(15) 0.32532(6) 0.0182(4) Uani 1 1 d . U
Zn2 Zn 0.30560(11) 0.18921(15) 0.18315(5) 0.0185(4) Uani 1 1 d . U
N27 N 0.6235(7) 0.4074(11) 0.0209(4) 0.021(2) Uani 1 1 d . U
H27 H 0.6661 0.4769 0.0323 0.025 Uiso 1 1 calc R .
O5 O 0.4242(7) 0.0382(9) 0.1858(4) 0.031(2) Uani 1 1 d . U
H5A H 0.4881 0.0725 0.1990 0.046 Uiso 1 1 d GR .
H5B H 0.4413 0.0115 0.1537 0.046 Uiso 1 1 d GR .
O3 O 0.0791(6) 0.5943(9) 0.3105(4) 0.026(2) Uani 1 1 d . U
H3A H 0.0830 0.4967 0.3020 0.039 Uiso 1 1 d GR .
H3B H 0.0435 0.6295 0.2810 0.039 Uiso 1 1 d GR .
N11 N 0.2395(7) 1.0643(11) 0.2431(4) 0.019(2) Uani 1 1 d . U
N9 N 0.0679(8) 0.9933(10) 0.3402(4) 0.018(2) Uani 1 1 d . U
H9 H 0.0164 1.0565 0.3349 0.022 Uiso 1 1 calc R .
N6 N 0.0431(7) 0.7596(10) 0.4700(4) 0.019(2) Uani 1 1 d . U
N7 N -0.0213(7) 0.9410(10) 0.4110(4) 0.018(2) Uani 1 1 d . U
N18 N 0.3145(7) 0.6112(10) 0.3853(4) 0.018(2) Uani 1 1 d . U
N19 N 0.2902(7) 0.5677(10) 0.2664(4) 0.017(2) Uani 1 1 d . U
N8 N 0.1336(7) 0.8021(10) 0.3924(4) 0.0140(19) Uani 1 1 d . U
O4 O 0.3928(8) 0.2199(11) 0.3307(4) 0.039(3) Uani 1 1 d . U
H4A H 0.3552 0.2899 0.3179 0.058 Uiso 1 1 d G .
H4B H 0.3812 0.2205 0.3629 0.058 Uiso 1 1 d G .
N36 N 0.2031(7) 0.1254(11) 0.1243(4) 0.019(2) Uani 1 1 d . U
N32 N 0.3298(7) 0.1350(11) 0.0564(4) 0.019(2) Uani 1 1 d . U
H32 H 0.3460 0.0851 0.0292 0.022 Uiso 1 1 calc R .
N25 N 0.3942(7) 0.3016(10) 0.1189(4) 0.017(2) Uani 1 1 d . U
N26 N 0.4730(7) 0.2704(10) 0.0364(4) 0.016(2) Uani 1 1 d . U
N12 N 0.2758(8) 0.9391(11) 0.2564(4) 0.023(2) Uani 1 1 d . U
N24 N 0.5425(8) 0.4464(11) 0.0956(4) 0.021(2) Uani 1 1 d . U
N13 N 0.2202(8) 0.8890(10) 0.2956(4) 0.017(2) Uani 1 1 d . U
N4 N -0.2262(7) 0.8640(11) 0.5519(4) 0.021(2) Uani 1 1 d . U
N28 N 0.7287(8) 0.3971(11) -0.0524(4) 0.024(2) Uani 1 1 d . U
O1 O 0.1124(9) 0.6826(12) 0.1765(5) 0.050(3) Uani 1 1 d . U
H1A H 0.1144 0.7748 0.1794 0.075 Uiso 1 1 d G .
H1B H 0.1477 0.6648 0.1498 0.075 Uiso 1 1 d G .
N15 N 0.3510(8) 0.4965(11) 0.4606(4) 0.022(2) Uani 1 1 d . U
N35 N 0.1058(7) 0.0594(11) 0.1268(4) 0.022(2) Uani 1 1 d . U
N17 N 0.4080(8) 0.5342(10) 0.3822(4) 0.018(2) Uani 1 1 d . U
N23 N 0.4616(8) 0.4901(11) 0.1710(4) 0.023(2) Uani 1 1 d . U
H23 H 0.5167 0.5465 0.1779 0.028 Uiso 1 1 calc R .
N10 N 0.1594(8) 1.1076(11) 0.2723(4) 0.020(2) Uani 1 1 d . U
N30 N 0.6487(8) 0.2235(11) -0.0979(4) 0.027(3) Uani 1 1 d . U
N33 N 0.1634(8) 0.0123(11) 0.0505(4) 0.022(2) Uani 1 1 d . U
N1 N -0.0884(8) 0.7193(10) 0.5557(4) 0.018(2) Uani 1 1 d . U
N20 N 0.3695(8) 0.6113(10) 0.2353(4) 0.022(2) Uani 1 1 d . U
O2 O 0.0221(7) 0.3554(10) 0.2660(4) 0.044(3) Uani 1 1 d . U
H2A H -0.0206 0.3491 0.2391 0.065 Uiso 1 1 d G .
H2B H 0.0754 0.3024 0.2591 0.065 Uiso 1 1 d G .
N2 N -0.1459(8) 0.6970(11) 0.5984(4) 0.025(2) Uani 1 1 d . U
N21 N 0.2594(7) 0.4332(10) 0.2553(4) 0.021(2) Uani 1 1 d . U
N29 N 0.7266(8) 0.3186(12) -0.0974(4) 0.027(2) Uani 1 1 d . U
N3 N -0.2252(8) 0.7842(11) 0.5946(4) 0.025(2) Uani 1 1 d . U
N31 N 0.5944(8) 0.2454(11) -0.0529(4) 0.018(2) Uani 1 1 d . U
N14 N 0.1910(8) 0.6304(11) 0.4548(4) 0.022(2) Uani 1 1 d . U
H14 H 0.1765 0.5863 0.4835 0.026 Uiso 1 1 calc R .
N16 N 0.4280(8) 0.4657(11) 0.4274(4) 0.024(2) Uani 1 1 d . U
N22 N 0.3188(7) 0.3880(10) 0.2174(4) 0.017(2) Uani 1 1 d . U
C3 C 0.0592(9) 0.9081(13) 0.3816(5) 0.018(2) Uani 1 1 d . U
C2 C -0.0295(9) 0.8592(13) 0.4535(5) 0.019(2) Uani 1 1 d . U
N5 N -0.1152(8) 0.8892(11) 0.4818(4) 0.023(2) Uani 1 1 d . U
H5 H -0.1592 0.9569 0.4702 0.027 Uiso 1 1 calc R .
C1 C -0.1378(9) 0.8228(13) 0.5265(5) 0.018(2) Uani 1 1 d . U
C8 C 0.4651(8) 0.4097(12) 0.1270(5) 0.015(2) Uani 1 1 d . U
N34 N 0.0834(8) -0.0062(12) 0.0830(4) 0.029(3) Uani 1 1 d . U
C5 C 0.1471(9) 0.9964(13) 0.3041(5) 0.016(2) Uani 1 1 d . U
C6 C 0.2819(9) 0.5846(13) 0.4324(5) 0.020(2) Uani 1 1 d . U
C7 C 0.3843(10) 0.4949(13) 0.2057(5) 0.021(3) Uani 1 1 d . U
C10 C 0.5430(9) 0.3712(12) 0.0530(5) 0.016(2) Uani 1 1 d . U
C12 C 0.2354(9) 0.0942(12) 0.0778(5) 0.016(2) Uani 1 1 d . U
C4 C 0.1204(9) 0.7353(12) 0.4383(5) 0.017(2) Uani 1 1 d . U
C11 C 0.6470(9) 0.3500(12) -0.0268(5) 0.017(2) Uani 1 1 d . U
C9 C 0.4005(9) 0.2395(13) 0.0709(5) 0.016(2) Uani 1 1 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'
Zn Zn 0.2839 1.4301 '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
O3 Zn1 N18 117.7(4) . .
O3 Zn1 N19 91.7(4) . .
O3 Zn1 N8 83.5(3) . .
O3 Zn1 N13 110.1(4) . .
N18 Zn1 N19 97.1(4) . .
N18 Zn1 N8 82.3(4) . .
N19 Zn1 N8 174.2(3) . .
N13 Zn1 N18 127.6(4) . .
N13 Zn1 N19 101.9(4) . .
N13 Zn1 N8 82.9(4) . .
O5 Zn2 N11 85.3(4) . 1_545
O5 Zn2 N25 87.3(3) . .
O5 Zn2 N22 124.2(4) . .
N11 Zn2 N25 172.5(4) 1_545 .
N36 Zn2 O5 104.8(4) . .
N36 Zn2 N11 97.6(4) . 1_545
N36 Zn2 N25 84.3(4) . .
N36 Zn2 N22 128.4(4) . .
N22 Zn2 N11 101.3(4) . 1_545
N22 Zn2 N25 82.9(4) . .
C10 N27 H27 115.1 . .
C10 N27 C11 129.7(10) . .
C11 N27 H27 115.1 . .
Zn2 O5 H5A 113.4 . .
Zn2 O5 H5B 111.5 . .
H5A O5 H5B 101.0 . .
Zn1 O3 H3A 114.1 . .
Zn1 O3 H3B 112.9 . .
H3A O3 H3B 100.2 . .
N12 N11 Zn2 122.3(8) . 1_565
N12 N11 N10 112.4(10) . .
N10 N11 Zn2 125.2(8) . 1_565
C3 N9 H9 115.2 . .
C3 N9 C5 129.6(10) . .
C5 N9 H9 115.2 . .
C4 N6 C2 115.2(10) . .
C3 N7 C2 115.8(10) . .
N17 N18 Zn1 126.5(8) . .
C6 N18 Zn1 125.0(8) . .
C6 N18 N17 105.4(9) . .
N20 N19 Zn1 127.4(7) . .
N21 N19 Zn1 121.6(7) . .
N21 N19 N20 111.0(9) . .
C3 N8 Zn1 120.7(8) . .
C4 N8 Zn1 121.8(7) . .
C4 N8 C3 112.8(10) . .
H4A O4 H4B 104.5 . .
N35 N36 Zn2 128.5(8) . .
C12 N36 Zn2 122.2(8) . .
C12 N36 N35 105.5(10) . .
C12 N32 H32 114.9 . .
C9 N32 H32 114.9 . .
C9 N32 C12 130.2(10) . .
C8 N25 Zn2 124.4(8) . .
C8 N25 C9 112.3(10) . .
C9 N25 Zn2 121.3(8) . .
C10 N26 C9 113.2(10) . .
N11 N12 N13 108.7(9) . .
C10 N24 C8 114.6(10) . .
N12 N13 Zn1 127.9(8) . .
N12 N13 C5 104.5(9) . .
C5 N13 Zn1 126.5(8) . .
N3 N4 C1 105.9(9) . .
C11 N28 N29 105.8(10) . .
H1A O1 H1B 104.4 . .
N16 N15 C6 103.8(10) . .
N34 N35 N36 108.3(10) . .
N16 N17 N18 108.1(10) . .
C8 N23 H23 115.5 . .
C7 N23 H23 115.5 . .
C7 N23 C8 128.9(10) . .
C5 N10 N11 103.5(10) . .
N29 N30 N31 106.9(10) . .
C12 N33 N34 104.0(10) . .
C1 N1 N2 108.2(9) . .
C7 N20 N19 103.2(9) . .
H2A O2 H2B 104.5 . .
N3 N2 N1 106.6(9) . .
N19 N21 N22 106.6(9) . .
N30 N29 N28 110.0(10) . .
N2 N3 N4 112.6(10) . .
C11 N31 N30 106.1(9) . .
C6 N14 H14 115.7 . .
C4 N14 H14 115.7 . .
C4 N14 C6 128.7(11) . .
N17 N16 N15 110.4(9) . .
N21 N22 Zn2 124.5(7) . .
C7 N22 Zn2 127.2(9) . .
C7 N22 N21 108.3(9) . .
N9 C3 N8 119.9(11) . .
N7 C3 N9 114.9(10) . .
N7 C3 N8 125.1(11) . .
N6 C2 N5 120.5(11) . .
N7 C2 N6 124.2(11) . .
N7 C2 N5 115.2(10) . .
C2 N5 H5 117.4 . .
C1 N5 C2 125.3(10) . .
C1 N5 H5 117.4 . .
N1 C1 N4 106.6(11) . .
N1 C1 N5 133.5(11) . .
N5 C1 N4 119.8(10) . .
N25 C8 N24 125.8(11) . .
N25 C8 N23 118.9(11) . .
N24 C8 N23 115.3(10) . .
N35 N34 N33 110.6(9) . .
N13 C5 N9 126.5(11) . .
N10 C5 N9 122.6(11) . .
N10 C5 N13 110.9(11) . .
N18 C6 N15 112.3(10) . .
N18 C6 N14 129.5(11) . .
N15 C6 N14 118.2(11) . .
N20 C7 N23 122.1(11) . .
N22 C7 N23 126.8(11) . .
N22 C7 N20 110.9(11) . .
N26 C10 N27 117.7(11) . .
N24 C10 N27 114.7(10) . .
N24 C10 N26 127.5(11) . .
N36 C12 N32 128.1(11) . .
N36 C12 N33 111.6(10) . .
N33 C12 N32 120.3(11) . .
N6 C4 N8 126.5(10) . .
N6 C4 N14 114.3(11) . .
N8 C4 N14 119.2(10) . .
N28 C11 N27 121.8(11) . .
N28 C11 N31 111.1(11) . .
N31 C11 N27 127.1(11) . .
N32 C9 N25 118.6(10) . .
N26 C9 N32 115.3(10) . .
N26 C9 N25 126.1(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O3 1.984(8) .
Zn1 N18 2.006(10) .
Zn1 N19 2.100(10) .
Zn1 N8 2.339(10) .
Zn1 N13 1.996(10) .
Zn2 O5 2.025(8) .
Zn2 N11 2.126(10) 1_545
Zn2 N36 2.010(10) .
Zn2 N25 2.285(10) .
Zn2 N22 2.031(9) .
N27 H27 0.8700 .
N27 C10 1.376(14) .
N27 C11 1.381(15) .
O5 H5A 0.9044 .
O5 H5B 0.8992 .
O3 H3A 0.9247 .
O3 H3B 0.9145 .
N11 Zn2 2.126(10) 1_565
N11 N12 1.275(12) .
N11 N10 1.343(13) .
N9 H9 0.8700 .
N9 C3 1.330(15) .
N9 C5 1.393(15) .
N6 C2 1.338(14) .
N6 C4 1.316(14) .
N7 C3 1.325(14) .
N7 C2 1.335(16) .
N18 N17 1.368(13) .
N18 C6 1.322(16) .
N19 N20 1.366(13) .
N19 N21 1.320(12) .
N8 C3 1.361(14) .
N8 C4 1.349(15) .
O4 H4A 0.8498 .
O4 H4B 0.8497 .
N36 N35 1.360(13) .
N36 C12 1.314(15) .
N32 H32 0.8700 .
N32 C12 1.378(14) .
N32 C9 1.342(14) .
N25 C8 1.337(14) .
N25 C9 1.366(15) .
N26 C10 1.326(14) .
N26 C9 1.332(14) .
N12 N13 1.338(13) .
N24 C8 1.337(14) .
N24 C10 1.295(15) .
N13 C5 1.368(15) .
N4 N3 1.317(14) .
N4 C1 1.366(14) .
N28 N29 1.362(14) .
N28 C11 1.317(14) .
O1 H1A 0.8501 .
O1 H1B 0.8506 .
N15 N16 1.351(14) .
N15 C6 1.359(15) .
N35 N34 1.292(14) .
N17 N16 1.332(13) .
N23 H23 0.8700 .
N23 C8 1.353(15) .
N23 C7 1.349(15) .
N10 C5 1.323(15) .
N30 N29 1.305(14) .
N30 N31 1.389(14) .
N33 N34 1.350(14) .
N33 C12 1.337(14) .
N1 N2 1.361(13) .
N1 C1 1.338(15) .
N20 C7 1.332(15) .
O2 H2A 0.8499 .
O2 H2B 0.8501 .
N2 N3 1.271(13) .
N21 N22 1.323(13) .
N31 C11 1.323(15) .
N14 H14 0.8700 .
N14 C6 1.366(15) .
N14 C4 1.356(14) .
N22 C7 1.323(14) .
C2 N5 1.355(14) .
N5 H5 0.8700 .
N5 C1 1.345(15) .
