# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2019

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1572565'
_audit_update_record             
;
2017-09-04 deposited with the CCDC.	2019-04-18 downloaded from the CCDC.
;
_audit_creation_date             2017-09-01
_audit_creation_method           
;
  Olex2 1.2
  (compiled Dec  5 2012 16:20:19, GUI svn.r4385)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C4 H2 N6 O5'
_chemical_formula_sum            'C4 H2 N6 O5'
_chemical_formula_weight         214.12
_chemical_melting_point          ?
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_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   6.0977(4)
_cell_length_b                   8.2774(6)
_cell_length_c                   15.1568(10)
_cell_angle_alpha                90
_cell_angle_beta                 97.006(3)
_cell_angle_gamma                90
_cell_volume                     759.30(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2247
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.29
_cell_measurement_theta_min      2.81
_exptl_absorpt_coefficient_mu    0.172
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6933
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.873
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0495
_diffrn_reflns_av_unetI/netI     0.0343
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6683
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.405
_diffrn_reflns_theta_min         2.809
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_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'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1065
_reflns_number_total             1397
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    ?
_refine_diff_density_max         0.215
_refine_diff_density_min         -0.281
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     142
_refine_ls_number_reflns         1397
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0363
_refine_ls_restrained_S_all      1.043
_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)+(0.0366P)²+0.2990P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0749
_refine_ls_wR_factor_ref         0.0831
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H5A(0.029) H5B(0.029)
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.7669(3) 0.0552(2) 0.76659(12) 0.0177(4) Uani 1 1 d . . . . .
C2 C 0.8230(3) 0.0789(2) 0.85877(12) 0.0179(4) Uani 1 1 d . . . . .
C3 C 0.5759(3) 0.1038(2) 0.70526(12) 0.0179(4) Uani 1 1 d . . . . .
C4 C 0.3524(3) 0.1274(2) 0.59154(12) 0.0190(4) Uani 1 1 d . . . . .
N1 N 0.9389(3) -0.0229(2) 0.74072(10) 0.0214(4) Uani 1 1 d . . . . .
N2 N 1.0144(3) 0.0229(2) 0.89038(11) 0.0232(4) Uani 1 1 d . . . . .
N3 N 0.4346(3) 0.2047(2) 0.73235(11) 0.0274(4) Uani 1 1 d . . . . .
N4 N 0.5368(3) 0.05094(19) 0.61973(10) 0.0190(4) Uani 1 1 d . . . . .
N5 N 0.2356(3) 0.1222(2) 0.51310(12) 0.0242(4) Uani 1 1 d . . . . .
H5A H 0.287(4) 0.072(3) 0.4719(15) 0.029 Uiso 1 1 d . U . . .
H5B H 0.114(4) 0.176(3) 0.5042(14) 0.029 Uiso 1 1 d . U . . .
N6 N 0.6841(3) 0.1438(2) 0.92212(11) 0.0227(4) Uani 1 1 d . . . . .
O1 O 1.1004(2) -0.04450(18) 0.81979(9) 0.0263(4) Uani 1 1 d . . . . .
O2 O 0.9880(2) -0.07799(19) 0.67148(9) 0.0305(4) Uani 1 1 d . . . . .
O3 O 0.2784(2) 0.22110(17) 0.65438(9) 0.0265(4) Uani 1 1 d . . . . .
O4 O 0.7670(2) 0.23827(18) 0.97778(9) 0.0306(4) Uani 1 1 d . . . . .
O5 O 0.4964(2) 0.0925(2) 0.91559(10) 0.0415(5) Uani 1 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
C1 C2 1.411(3) . ?
C1 C3 1.455(3) . ?
C1 N1 1.331(2) . ?
C2 N2 1.293(2) . ?
C2 N6 1.458(2) . ?
C3 N3 1.302(3) . ?
C3 N4 1.361(2) . ?
C4 N4 1.316(2) . ?
C4 N5 1.310(2) . ?
C4 O3 1.348(2) . ?
N1 O1 1.466(2) . ?
N1 O2 1.215(2) . ?
N2 O1 1.367(2) . ?
N3 O3 1.431(2) . ?
N5 H5A 0.84(2) . ?
N5 H5B 0.86(2) . ?
N6 O4 1.214(2) . ?
N6 O5 1.213(2) . ?

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
C2 C1 C3 132.24(18) . . ?
N1 C1 C2 104.77(16) . . ?
N1 C1 C3 122.96(17) . . ?
C1 C2 N6 127.84(17) . . ?
N2 C2 C1 114.56(18) . . ?
N2 C2 N6 117.31(16) . . ?
N3 C3 C1 118.99(17) . . ?
N3 C3 N4 117.44(17) . . ?
N4 C3 C1 123.57(18) . . ?
N4 C4 O3 113.19(16) . . ?
N5 C4 N4 128.85(19) . . ?
N5 C4 O3 117.96(17) . . ?
C1 N1 O1 107.05(14) . . ?
O2 N1 C1 136.26(16) . . ?
O2 N1 O1 116.68(15) . . ?
C2 N2 O1 105.78(15) . . ?
C3 N3 O3 101.53(14) . . ?
C4 N4 C3 101.43(16) . . ?
C4 N5 H5A 118.7(15) . . ?
C4 N5 H5B 119.2(15) . . ?
H5A N5 H5B 122(2) . . ?
O4 N6 C2 117.94(16) . . ?
O5 N6 C2 115.80(16) . . ?
O5 N6 O4 126.21(18) . . ?
N2 O1 N1 107.84(12) . . ?
C4 O3 N3 106.41(14) . . ?

_shelx_estimated_absorpt_T_max   0.970
_shelx_estimated_absorpt_T_min   0.958
_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.
;
####################################################################### 
# 
# 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_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1850981'
loop_
_audit_author_name
_audit_author_address
'hualin xiong'
;Nanjing University of Science and Technology
China
;
_audit_update_record             
;
2019-03-31 deposited with the CCDC.	2019-04-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C8 N12 O10'
_chemical_formula_sum            'C8 N12 O10'
_chemical_formula_weight         424.20

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'
O O 0.0106 0.0060 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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'

_cell_length_a                   11.2116(12)
_cell_length_b                   5.9944(8)
_cell_length_c                   10.8652(11)
_cell_angle_alpha                90
_cell_angle_beta                 95.429(4)
_cell_angle_gamma                90
_cell_volume                     726.94(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    1836
_cell_measurement_theta_min      3.65
_cell_measurement_theta_max      25.33

_exptl_crystal_description       sheet
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.938
_exptl_crystal_F_000             424
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.179
_shelx_estimated_absorpt_T_min   0.945
_shelx_estimated_absorpt_T_max   0.993
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6245
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'PHOTON 100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5466
_diffrn_reflns_av_unetI/netI     0.0425
_diffrn_reflns_av_R_equivalents  0.0555
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.651
_diffrn_reflns_theta_max         25.463
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             1330
_reflns_number_gt                1021
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0549P)²+1.5364P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1330
_refine_ls_number_parameters     136
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0764
_refine_ls_R_factor_gt           0.0525
_refine_ls_wR_factor_ref         0.1349
_refine_ls_wR_factor_gt          0.1229
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.3285(3) 0.9310(5) 0.2830(3) 0.0158(7) Uani 1 1 d . . . . .
C2 C 0.4165(3) 0.9626(5) 0.1259(3) 0.0159(7) Uani 1 1 d . . . . .
C3 C 0.2379(3) 0.8761(6) 0.3667(3) 0.0185(7) Uani 1 1 d . . . . .
C4 C 0.1564(3) 0.6982(6) 0.3738(3) 0.0196(7) Uani 1 1 d . . . . .
N1 N 0.4519(2) 0.9486(5) 0.0054(2) 0.0177(6) Uani 1 1 d . . . . .
N2 N 0.4216(2) 1.0510(5) 0.3216(2) 0.0211(7) Uani 1 1 d . . . . .
N3 N 0.3207(2) 0.8711(5) 0.1601(2) 0.0166(6) Uani 1 1 d . . . . .
N4 N 0.2164(2) 1.0138(5) 0.4584(2) 0.0211(7) Uani 1 1 d . . . . .
N5 N 0.0865(2) 0.7188(5) 0.4608(3) 0.0252(7) Uani 1 1 d . . . . .
N6 N 0.1514(3) 0.4931(5) 0.3019(3) 0.0247(7) Uani 1 1 d . . . . .
O1 O 0.48281(19) 1.0735(4) 0.21509(19) 0.0204(6) Uani 1 1 d . . . . .
O2 O 0.1171(2) 0.9144(4) 0.5183(2) 0.0271(6) Uani 1 1 d . . . . .
O3 O 0.2561(2) 1.1904(4) 0.4973(2) 0.0312(6) Uani 1 1 d . . . . .
O4 O 0.2435(2) 0.4410(4) 0.2576(2) 0.0301(6) Uani 1 1 d . . . . .
O5 O 0.0584(3) 0.3868(5) 0.2949(3) 0.0433(8) Uani 1 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
C1 N2 1.303(4) . ?
C1 N3 1.378(4) . ?
C1 C3 1.463(4) . ?
C2 N3 1.292(4) . ?
C2 O1 1.340(4) . ?
C2 N1 1.407(4) . ?
C3 N4 1.333(4) . ?
C3 C4 1.411(5) . ?
C4 N5 1.290(4) . ?
C4 N6 1.455(4) . ?
N1 N1 1.257(5) 3_675 ?
N2 O1 1.406(3) . ?
N4 O3 1.210(4) . ?
N4 O2 1.467(3) . ?
N5 O2 1.358(4) . ?
N6 O5 1.219(4) . ?
N6 O4 1.220(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
N2 C1 N3 115.5(3) . . ?
N2 C1 C3 120.4(3) . . ?
N3 C1 C3 124.0(3) . . ?
N3 C2 O1 115.0(3) . . ?
N3 C2 N1 123.9(3) . . ?
O1 C2 N1 121.1(3) . . ?
N4 C3 C4 105.2(3) . . ?
N4 C3 C1 120.7(3) . . ?
C4 C3 C1 134.0(3) . . ?
N5 C4 C3 114.1(3) . . ?
N5 C4 N6 118.7(3) . . ?
C3 C4 N6 127.0(3) . . ?
N1 N1 C2 112.1(3) 3_675 . ?
C1 N2 O1 103.1(2) . . ?
C2 N3 C1 100.9(3) . . ?
O3 N4 C3 135.8(3) . . ?
O3 N4 O2 118.0(3) . . ?
C3 N4 O2 106.2(3) . . ?
C4 N5 O2 106.0(3) . . ?
O5 N6 O4 126.3(3) . . ?
O5 N6 C4 117.7(3) . . ?
O4 N6 C4 115.9(3) . . ?
C2 O1 N2 105.5(2) . . ?
N5 O2 N4 108.4(2) . . ?

_refine_diff_density_max         0.283
_refine_diff_density_min         -0.274
_refine_diff_density_rms         0.075

