# Supplementary Information (SI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_wy

_database_code_depnum_ccdc_archive 'CCDC 2456767'
loop_
_audit_author_name
_audit_author_address
'Ying Wang'
;Northwestern Polytechnical University
China
;
_audit_update_record             
;
2025-12-02 deposited with the CCDC.	2025-12-09 downloaded from the CCDC.
;
_audit_creation_date             2025-12-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_chemical_name_common            ?
_chemical_name_systematic        ADN_ohd
_chemical_formula_moiety         'C2 H6 N4 O2, 2(N3 O4), 2(H4 N)'
_chemical_formula_sum            'C2 H14 N12 O10'
_chemical_formula_weight         366.25
_chemical_melting_point          386.3
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   7.9319(12)
_cell_length_b                   6.6921(11)
_cell_length_c                   13.836(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.521(6)
_cell_angle_gamma                90.00
_cell_volume                     707.66(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3703
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      52.808
_cell_measurement_theta_min      5.330
_exptl_absorpt_coefficient_mu    0.167
_exptl_absorpt_correction_T_max  0.4908
_exptl_absorpt_correction_T_min  0.3551
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.1380 before and 0.0766 after correction.
The Ratio of minimum to maximum transmission is 0.7235.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.719
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             380
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0554
_diffrn_reflns_av_unetI/netI     0.0381
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7499
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.40
_diffrn_reflns_theta_min         2.67
_diffrn_ambient_temperature      296.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                1189
_reflns_number_total             1437
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT V8.40B'
_computing_data_collection       
'Bruker BIS 8.5.0.27 Release/2023-03-20 and APEX4 2022.10-1'
_computing_data_reduction        'SAINT V8.40B'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2008)'
_refine_diff_density_max         0.296
_refine_diff_density_min         -0.209
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       0.071(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     131
_refine_ls_number_reflns         1437
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0449
_refine_ls_restrained_S_all      1.049
_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)+(0.0430P)²+0.4504P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1032
_refine_ls_wR_factor_ref         0.1136
_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 > 2sigma(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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H) groups
2.a Rotating group:
 N008(H00A)
2.b Aromatic/amide H refined with riding coordinates:
 N003(H003)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
O001 O 0.51622(18) 0.5346(2) 0.12855(10) 0.0381(4) Uani 1 d . . .
O002 O 0.3075(2) 0.3931(3) 0.50606(12) 0.0522(5) Uani 1 d . . .
N003 N 0.6949(2) 0.3697(2) 0.05410(11) 0.0311(4) Uani 1 d . . .
H003 H 0.7224 0.3451 -0.0008 0.037 Uiso 1 calc . . R
O004 O 0.0875(2) 0.2691(3) 0.35019(12) 0.0595(6) Uani 1 d . . .
N005 N 0.4007(3) 0.4616(3) 0.30579(15) 0.0395(5) Uani 1 d . . .
N006 N 0.2033(2) 0.3326(3) 0.55008(12) 0.0365(4) Uani 1 d . . .
N007 N -0.0074(2) 0.2464(3) 0.40463(13) 0.0370(4) Uani 1 d . . .
N008 N 0.8000(2) 0.2959(3) 0.14586(13) 0.0383(5) Uani 1 d . . .
H00A H 0.9057 0.2797 0.1416 0.046 Uiso 1 d . . GR
O009 O -0.1625(2) 0.2007(3) 0.37327(13) 0.0672(6) Uani 1 d . . .
N00A N 0.0402(2) 0.2608(3) 0.50759(12) 0.0390(5) Uani 1 d . . .
O00B O 0.2367(2) 0.3353(3) 0.64289(12) 0.0611(5) Uani 1 d . . .
C00C C 0.5554(2) 0.4756(3) 0.05221(13) 0.0276(4) Uani 1 d . . .
H00C H 0.318(4) 0.559(5) 0.314(2) 0.083(10) Uiso 1 d . . .
H00D H 0.386(4) 0.340(6) 0.326(3) 0.089(11) Uiso 1 d . . .
H00E H 0.405(4) 0.461(5) 0.242(3) 0.090(11) Uiso 1 d . . .
H00F H 0.511(6) 0.499(6) 0.344(3) 0.109(13) Uiso 1 d . . .
H00B H 0.804(3) 0.390(4) 0.1921(19) 0.045(7) Uiso 1 d . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
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
O001 C00C 1.242(2) . ?
O002 N006 1.220(2) . ?
N003 H003 0.8600 . ?
N003 N008 1.409(2) . ?
N003 C00C 1.308(2) . ?
O004 N007 1.208(2) . ?
N005 H00C 0.95(3) . ?
N005 H00D 0.88(4) . ?
N005 H00E 0.89(4) . ?
N005 H00F 0.92(5) . ?
N006 N00A 1.358(2) . ?
N006 O00B 1.240(2) . ?
N007 O009 1.229(2) . ?
N007 N00A 1.376(2) . ?
N008 H00A 0.8627 . ?
N008 H00B 0.89(3) . ?
C00C C00C 1.512(4) 3_665 ?

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
N008 N003 H003 120.0 . . ?
C00C N003 H003 120.0 . . ?
C00C N003 N008 120.09(15) . . ?
H00C N005 H00D 116(3) . . ?
H00C N005 H00E 109(3) . . ?
H00C N005 H00F 109(3) . . ?
H00D N005 H00E 111(3) . . ?
H00D N005 H00F 105(3) . . ?
H00E N005 H00F 106(3) . . ?
O002 N006 N00A 126.58(17) . . ?
O002 N006 O00B 121.79(18) . . ?
O00B N006 N00A 111.61(17) . . ?
O004 N007 O009 122.88(19) . . ?
O004 N007 N00A 126.36(17) . . ?
O009 N007 N00A 110.74(16) . . ?
N003 N008 H00A 109.5 . . ?
N003 N008 H00B 107.2(16) . . ?
H00A N008 H00B 106.8 . . ?
N006 N00A N007 116.00(15) . . ?
O001 C00C N003 123.88(17) . . ?
O001 C00C C00C 122.0(2) . 3_665 ?
N003 C00C C00C 114.06(18) . 3_665 ?

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
O002 N006 N00A N007 3.4(3) . . . . ?
O004 N007 N00A N006 9.2(3) . . . . ?
N008 N003 C00C O001 7.5(3) . . . . ?
N008 N003 C00C C00C -173.39(19) . . . 3_665 ?
O009 N007 N00A N006 -172.75(19) . . . . ?
O00B N006 N00A N007 -178.17(17) . . . . ?
_olex2_submission_original_sample_id WY
_olex2_submission_special_instructions 'No special instructions were received'

_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: water'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_wy2

_database_code_depnum_ccdc_archive 'CCDC 2456768'
loop_
_audit_author_name
_audit_author_address
'Ying Wang'
;Northwestern Polytechnical University
China
;
_audit_update_record             
;
2025-12-02 deposited with the CCDC.	2025-12-09 downloaded from the CCDC.
;
_audit_creation_date             2025-12-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_chemical_name_common            ?
_chemical_name_systematic        wy2
_chemical_formula_moiety         'C2 H6 N4 O2, 2(N3 O4), 2(H4 N)'
_chemical_formula_sum            'C2 H14 N12 O10'
_chemical_formula_weight         366.25
_chemical_melting_point          386.3
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   7.9187(3)
_cell_length_b                   6.5616(2)
_cell_length_c                   13.8804(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.5860(10)
_cell_angle_gamma                90.00
_cell_volume                     694.70(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3456
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      52.684
_cell_measurement_theta_min      5.340
_exptl_absorpt_coefficient_mu    0.170
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5490
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.0974 before and 0.0718 after correction.
The Ratio of minimum to maximum transmission is 0.7365.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.751
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             380
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0663
_diffrn_reflns_av_unetI/netI     0.0460
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7410
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.67
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                1171
_reflns_number_total             1409
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT V8.40B'
_computing_data_collection       
'Bruker BIS 8.5.0.27 Release/2023-03-20 and APEX4 2022.10-1'
_computing_data_reduction        'SAINT V8.40B'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2008)'
_refine_diff_density_max         0.253
_refine_diff_density_min         -0.256
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       0.064(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     131
_refine_ls_number_reflns         1409
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0414
_refine_ls_restrained_S_all      1.117
_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)+(0.0290P)²+0.4786P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0918
_refine_ls_wR_factor_ref         0.0995
_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 > 2sigma(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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H) groups
2.a Rotating group:
 N009(H00A)
2.b Aromatic/amide H refined with riding coordinates:
 N006(H006)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
O001 O 0.48054(17) 0.5349(2) 0.37118(9) 0.0205(4) Uani 1 d . . .
O002 O 0.69245(18) 0.1076(2) 0.49566(10) 0.0278(4) Uani 1 d . . .
O003 O 1.16940(19) 0.2900(3) 0.62924(11) 0.0356(4) Uani 1 d . . .
O004 O 0.91449(19) 0.2346(3) 0.65229(10) 0.0319(4) Uani 1 d . . .
O005 O 0.7625(2) 0.1748(2) 0.35866(10) 0.0343(4) Uani 1 d . . .
N006 N 0.3035(2) 0.3670(2) 0.44732(11) 0.0171(4) Uani 1 d . . .
H006 H 0.2764 0.3415 0.5036 0.021 Uiso 1 calc . . R
N007 N 0.7976(2) 0.1723(2) 0.45195(12) 0.0207(4) Uani 1 d . . .
N008 N 0.5951(3) 0.4619(3) 0.19371(13) 0.0211(4) Uani 1 d . . .
N009 N 0.1970(2) 0.2920(3) 0.35595(12) 0.0213(4) Uani 1 d . . .
H00A H 0.0879 0.2771 0.3596 0.026 Uiso 1 d . . GR
N00A N 1.0115(2) 0.2523(2) 0.59807(12) 0.0203(4) Uani 1 d . . .
N00B N 0.9616(2) 0.2420(3) 0.49446(11) 0.0218(4) Uani 1 d . . .
C00C C 0.4433(2) 0.4752(3) 0.44811(13) 0.0153(4) Uani 1 d . . .
H00C H 0.674(4) 0.555(4) 0.183(2) 0.051(8) Uiso 1 d . . .
H00D H 0.603(4) 0.457(4) 0.259(2) 0.055(8) Uiso 1 d . . .
H00E H 0.603(4) 0.334(5) 0.171(2) 0.051(8) Uiso 1 d . . .
H00F H 0.483(5) 0.506(5) 0.160(3) 0.070(10) Uiso 1 d . . .
H00B H 0.191(3) 0.386(4) 0.3096(19) 0.033(6) Uiso 1 d . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
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
O001 C00C 1.245(2) . ?
O002 N007 1.230(2) . ?
O003 N00A 1.233(2) . ?
O004 N00A 1.217(2) . ?
O005 N007 1.249(2) . ?
N006 H006 0.8800 . ?
N006 N009 1.410(2) . ?
N006 C00C 1.312(2) . ?
N007 N00B 1.354(2) . ?
N008 H00C 0.91(3) . ?
N008 H00D 0.89(3) . ?
N008 H00E 0.91(3) . ?
N008 H00F 0.93(4) . ?
N009 H00A 0.8842 . ?
N009 H00B 0.88(3) . ?
N00A N00B 1.387(2) . ?
C00C C00C 1.514(3) 3_666 ?

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
N009 N006 H006 120.1 . . ?
C00C N006 H006 120.1 . . ?
C00C N006 N009 119.74(15) . . ?
O002 N007 O005 121.61(17) . . ?
O002 N007 N00B 126.79(15) . . ?
O005 N007 N00B 111.57(15) . . ?
H00C N008 H00D 109(2) . . ?
H00C N008 H00E 117(2) . . ?
H00C N008 H00F 108(3) . . ?
H00D N008 H00E 109(2) . . ?
H00D N008 H00F 108(3) . . ?
H00E N008 H00F 105(3) . . ?
N006 N009 H00A 110.2 . . ?
N006 N009 H00B 108.2(16) . . ?
H00A N009 H00B 104.8 . . ?
O003 N00A N00B 110.68(15) . . ?
O004 N00A O003 123.45(17) . . ?
O004 N00A N00B 125.82(16) . . ?
N007 N00B N00A 116.17(14) . . ?
O001 C00C N006 123.82(16) . . ?
O001 C00C C00C 122.1(2) . 3_666 ?
N006 C00C C00C 114.06(18) . 3_666 ?

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
O002 N007 N00B N00A -4.1(3) . . . . ?
O003 N00A N00B N007 170.65(16) . . . . ?
O004 N00A N00B N007 -11.9(3) . . . . ?
O005 N007 N00B N00A 177.81(16) . . . . ?
N009 N006 C00C O001 7.5(3) . . . . ?
N009 N006 C00C C00C -173.24(18) . . . 3_666 ?
_olex2_submission_special_instructions 'No special instructions were received'

_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: water'
