# 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_nmtnpy
_database_code_depnum_ccdc_archive 'CCDC 1885801'
loop_
_audit_author_name
_audit_author_address
'B. Satish Kumar'
;Research Scholar, School of Chemistry, University of Hyderabad
India
;
_audit_update_record             
;
2018-12-18 deposited with the CCDC.	2019-07-04 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         'C5 H3 N5 O8'
_chemical_formula_sum            'C5 H3 N5 O8'
_chemical_formula_weight         261.12

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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_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+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   11.3262(5)
_cell_length_b                   10.6080(4)
_cell_length_c                   15.3741(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1847.17(14)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9888
_cell_measurement_theta_min      2.65
_cell_measurement_theta_max      27.52

_exptl_crystal_description       block
_exptl_crystal_colour            light-yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.878
_exptl_crystal_F_000             1056
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_absorpt_coefficient_mu    0.181
_shelx_estimated_absorpt_T_min   0.6656
_shelx_estimated_absorpt_T_max   0.7456
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6656
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20200
_diffrn_reflns_av_unetI/netI     0.0136
_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.650
_diffrn_reflns_theta_max         27.535
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             2110
_reflns_number_gt                1962
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0479P)²+0.9106P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2110
_refine_ls_number_parameters     164
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0308
_refine_ls_wR_factor_ref         0.0862
_refine_ls_wR_factor_gt          0.0843
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.066
_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
O3 O 0.78212(7) 0.52197(9) 0.49220(5) 0.0177(2) Uani 1 1 d . . . . .
O1 O 0.77874(8) 0.38734(8) 0.65134(6) 0.0200(2) Uani 1 1 d . . . . .
O4 O 0.61659(9) 0.58086(9) 0.43225(5) 0.0238(2) Uani 1 1 d . . . . .
O7 O 0.38032(8) 0.83436(8) 0.68200(6) 0.0208(2) Uani 1 1 d . . . . .
O5 O 0.51225(8) 0.84065(9) 0.49591(6) 0.0204(2) Uani 1 1 d . . . . .
O2 O 0.86799(8) 0.54012(9) 0.71913(6) 0.0235(2) Uani 1 1 d . . . . .
O8 O 0.47697(8) 0.81107(9) 0.80331(6) 0.0248(2) Uani 1 1 d . . . . .
O6 O 0.37390(8) 0.70004(9) 0.50978(7) 0.0273(2) Uani 1 1 d . . . . .
N009 N 0.62633(8) 0.63756(9) 0.72240(6) 0.0099(2) Uani 1 1 d . . . . .
N3 N 0.46933(8) 0.74615(9) 0.52771(6) 0.0135(2) Uani 1 1 d . . . . .
N1 N 0.78548(8) 0.49508(9) 0.67797(6) 0.0124(2) Uani 1 1 d . . . . .
N4 N 0.45933(8) 0.78784(9) 0.72673(6) 0.0135(2) Uani 1 1 d . . . . .
N2 N 0.68247(9) 0.56542(9) 0.49495(6) 0.0134(2) Uani 1 1 d . . . . .
C00E C 0.68638(9) 0.57797(10) 0.65872(7) 0.0104(2) Uani 1 1 d . . . . .
C00F C 0.54107(9) 0.68267(10) 0.59384(7) 0.0109(2) Uani 1 1 d . . . . .
C00G C 0.63753(10) 0.60366(10) 0.57831(7) 0.0110(2) Uani 1 1 d . . . . .
C00H C 0.53626(9) 0.70200(10) 0.68207(7) 0.0106(2) Uani 1 1 d . . . . .
C00I C 0.65005(10) 0.62803(11) 0.81708(7) 0.0141(2) Uani 1 1 d . . . . .
H00A H 0.7097 0.5628 0.8275 0.021 Uiso 1 1 calc R U . . .
H00B H 0.5770 0.6057 0.8476 0.021 Uiso 1 1 calc R U . . .
H00C H 0.6791 0.7092 0.8387 0.021 Uiso 1 1 calc R U . . .


_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
O3 N2 1.2198(14) . ?
O1 N1 1.2165(13) . ?
O4 N2 1.2300(13) . ?
O7 N4 1.2317(13) . ?
O5 N3 1.2167(14) . ?
O2 N1 1.2256(13) . ?
O8 N4 1.2193(13) . ?
O6 N3 1.2180(14) . ?
N009 C00E 1.3493(14) . ?
N009 C00H 1.3757(14) . ?
N009 C00I 1.4836(14) . ?
N3 C00F 1.4654(14) . ?
N1 C00E 1.4562(14) . ?
N4 C00H 1.4352(14) . ?
N2 C00G 1.4374(14) . ?
C00E C00G 1.3816(14) . ?
C00F C00H 1.3730(15) . ?
C00F C00G 1.3975(15) . ?
C00I H00A 0.9800 . ?
C00I H00B 0.9800 . ?
C00I H00C 0.9800 . ?

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
C00E N009 C00H 106.23(9) . . ?
C00E N009 C00I 126.07(9) . . ?
C00H N009 C00I 127.61(9) . . ?
O5 N3 O6 126.47(10) . . ?
O5 N3 C00F 115.85(9) . . ?
O6 N3 C00F 117.68(10) . . ?
O1 N1 O2 126.00(10) . . ?
O1 N1 C00E 116.78(9) . . ?
O2 N1 C00E 117.21(9) . . ?
O8 N4 O7 125.25(10) . . ?
O8 N4 C00H 119.39(10) . . ?
O7 N4 C00H 115.35(9) . . ?
O3 N2 O4 125.76(10) . . ?
O3 N2 C00G 117.73(9) . . ?
O4 N2 C00G 116.51(10) . . ?
N009 C00E C00G 110.79(9) . . ?
N009 C00E N1 121.59(9) . . ?
C00G C00E N1 127.57(10) . . ?
C00H C00F C00G 106.82(9) . . ?
C00H C00F N3 126.50(10) . . ?
C00G C00F N3 126.20(10) . . ?
C00E C00G C00F 106.17(9) . . ?
C00E C00G N2 126.89(10) . . ?
C00F C00G N2 126.76(10) . . ?
C00F C00H N009 109.98(9) . . ?
C00F C00H N4 126.26(10) . . ?
N009 C00H N4 123.36(10) . . ?
N009 C00I H00A 109.5 . . ?
N009 C00I H00B 109.5 . . ?
H00A C00I H00B 109.5 . . ?
N009 C00I H00C 109.5 . . ?
H00A C00I H00C 109.5 . . ?
H00B C00I H00C 109.5 . . ?

_refine_diff_density_max         0.349
_refine_diff_density_min         -0.263
_refine_diff_density_rms         0.051

####################################################################### 
# 
# 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_34dnpy
_database_code_depnum_ccdc_archive 'CCDC 1885803'
loop_
_audit_author_name
_audit_author_address
'B. Satish Kumar'
;Research Scholar, School of Chemistry, University of Hyderabad
India
;
_audit_update_record             
;
2018-12-18 deposited with the CCDC.	2019-07-04 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         'C4 H3 N3 O4'
_chemical_formula_sum            'C4 H3 N3 O4'
_chemical_formula_weight         157.09

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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   6.5935(11)
_cell_length_b                   7.7118(14)
_cell_length_c                   11.559(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     587.75(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    301(2)
_cell_measurement_reflns_used    52221
_cell_measurement_theta_min      4.07
_cell_measurement_theta_max      26.36

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.775
_exptl_crystal_F_000             320
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    0.161
_shelx_estimated_absorpt_T_min   0.6581
_shelx_estimated_absorpt_T_max   0.7454
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6581
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      301(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6178
_diffrn_reflns_av_unetI/netI     0.0144
_diffrn_reflns_av_R_equivalents  0.0203
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.557
_diffrn_reflns_theta_max         25.651
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measured_fraction_theta_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 0.977
_reflns_number_total             1091
_reflns_number_gt                1073
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.664
_reflns_Friedel_fraction_max     0.991
_reflns_Friedel_fraction_full    0.990

_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component perfect inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0365P)²+0.1030P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as a perfect inversion twin.
;
_refine_ls_abs_structure_Flack   0.5
_chemical_absolute_configuration ?
_refine_ls_number_reflns         1091
_refine_ls_number_parameters     104
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0251
_refine_ls_R_factor_gt           0.0246
_refine_ls_wR_factor_ref         0.0661
_refine_ls_wR_factor_gt          0.0656
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_restrained_S_all      1.102
_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
O3 O 0.8058(3) 0.7272(2) 0.56900(12) 0.0437(4) Uani 1 1 d . . . . .
O2 O 0.9487(3) 1.0429(2) 0.47624(13) 0.0424(4) Uani 1 1 d . . . . .
N1 N 0.7103(3) 0.7143(3) 0.19004(15) 0.0374(4) Uani 1 1 d . . . . .
C2 C 0.7880(3) 0.8874(2) 0.33379(15) 0.0258(4) Uani 1 1 d . . . . .
N3 N 0.8532(2) 0.64360(19) 0.48324(13) 0.0282(4) Uani 1 1 d . . . . .
N2 N 0.8363(3) 1.0463(2) 0.39151(14) 0.0312(4) Uani 1 1 d . . . . .
C4 C 0.7602(3) 0.6085(3) 0.27881(17) 0.0327(4) Uani 1 1 d . . . . .
H4 H 0.7596 0.4879 0.2778 0.039 Uiso 1 1 calc R U . . .
O4 O 0.9292(2) 0.49762(18) 0.48784(13) 0.0409(4) Uani 1 1 d . . . . .
O1 O 0.7645(3) 1.17980(19) 0.35094(18) 0.0569(5) Uani 1 1 d . . . . .
C1 C 0.7269(3) 0.8825(3) 0.22077(16) 0.0338(4) Uani 1 1 d . . . . .
H1 H 0.7013 0.9778 0.1737 0.041 Uiso 1 1 calc R U . . .
C3 C 0.8119(3) 0.7123(2) 0.37073(15) 0.0257(4) Uani 1 1 d . . . . .
H1X H 0.666(5) 0.683(4) 0.124(3) 0.060(8) Uiso 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
O3 N3 1.223(2) . ?
O2 N2 1.229(2) . ?
N1 C1 1.349(3) . ?
N1 C4 1.351(3) . ?
N1 H1X 0.85(3) . ?
C2 C1 1.368(3) . ?
C2 C3 1.425(2) . ?
C2 N2 1.431(2) . ?
N3 O4 1.233(2) . ?
N3 C3 1.431(2) . ?
N2 O1 1.226(2) . ?
C4 C3 1.373(3) . ?
C4 H4 0.9300 . ?
C1 H1 0.9300 . ?

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
C1 N1 C4 111.14(17) . . ?
C1 N1 H1X 123(2) . . ?
C4 N1 H1X 126(2) . . ?
C1 C2 C3 107.01(17) . . ?
C1 C2 N2 122.31(16) . . ?
C3 C2 N2 130.34(16) . . ?
O3 N3 O4 123.38(16) . . ?
O3 N3 C3 119.52(14) . . ?
O4 N3 C3 117.05(16) . . ?
O1 N2 O2 123.75(18) . . ?
O1 N2 C2 117.05(17) . . ?
O2 N2 C2 119.18(16) . . ?
N1 C4 C3 107.21(17) . . ?
N1 C4 H4 126.4 . . ?
C3 C4 H4 126.4 . . ?
N1 C1 C2 107.58(17) . . ?
N1 C1 H1 126.2 . . ?
C2 C1 H1 126.2 . . ?
C4 C3 C2 107.05(16) . . ?
C4 C3 N3 122.33(16) . . ?
C2 C3 N3 130.12(16) . . ?

_refine_diff_density_max         0.163
_refine_diff_density_min         -0.128
_refine_diff_density_rms         0.033

####################################################################### 
# 
# 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_24dnpy
_database_code_depnum_ccdc_archive 'CCDC 1885802'
loop_
_audit_author_name
_audit_author_address
'B. Satish Kumar'
;Research Scholar, School of Chemistry, University of Hyderabad
India
;
_audit_update_record             
;
2018-12-18 deposited with the CCDC.	2019-07-04 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         'C4 H3 N3 O4'
_chemical_formula_sum            'C4 H3 N3 O4'
_chemical_formula_weight         157.09

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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_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+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   9.0328(6)
_cell_length_b                   10.8978(9)
_cell_length_c                   12.4228(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1222.87(16)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6307
_cell_measurement_theta_min      3.36
_cell_measurement_theta_max      30.45

_exptl_crystal_description       block
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.707
_exptl_crystal_F_000             640
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_exptl_absorpt_coefficient_mu    0.155
_shelx_estimated_absorpt_T_min   0.6068
_shelx_estimated_absorpt_T_max   0.7461
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6068
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10229
_diffrn_reflns_av_unetI/netI     0.0451
_diffrn_reflns_av_R_equivalents  0.0601
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.357
_diffrn_reflns_theta_max         30.550
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             1849
_reflns_number_gt                1583
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.1000P)²+0.2656P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.081(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1849
_refine_ls_number_parameters     101
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0457
_refine_ls_wR_factor_ref         0.1499
_refine_ls_wR_factor_gt          0.1429
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_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
O2 O 0.26513(12) 0.37716(9) 0.89654(8) 0.0331(3) Uani 1 1 d . . . . .
O1 O 0.15885(13) 0.53034(10) 0.81740(8) 0.0349(3) Uani 1 1 d . . . . .
O4 O 0.55229(12) 0.25807(10) 0.43905(8) 0.0358(3) Uani 1 1 d . . . . .
O3 O 0.55616(14) 0.12823(10) 0.57217(11) 0.0467(4) Uani 1 1 d . . . . .
N1 N 0.36406(12) 0.40623(10) 0.54573(8) 0.0255(3) Uani 1 1 d . . . . .
H1X H 0.3732 0.4280 0.4778 0.031 Uiso 1 1 calc R U . . .
N2 N 0.23978(12) 0.43881(10) 0.81595(8) 0.0235(3) Uani 1 1 d . . . . .
N3 N 0.51775(13) 0.22466(10) 0.53006(9) 0.0283(3) Uani 1 1 d . . . . .
C2 C 0.30425(14) 0.40314(10) 0.71657(10) 0.0219(3) Uani 1 1 d . . . . .
C3 C 0.39277(14) 0.29881(11) 0.69959(9) 0.0238(3) Uani 1 1 d . . . . .
H3 H 0.4223 0.2386 0.7505 0.029 Uiso 1 1 calc R U . . .
C4 C 0.42631(13) 0.30453(10) 0.59218(9) 0.0228(3) Uani 1 1 d . . . . .
C1 C 0.28705(14) 0.46694(11) 0.62079(10) 0.0254(3) Uani 1 1 d . . . . .
H1 H 0.2312 0.5399 0.6104 0.031 Uiso 1 1 calc R U . . .


_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
O2 N2 1.2272(14) . ?
O1 N2 1.2368(14) . ?
O4 N3 1.2280(15) . ?
O3 N3 1.2241(16) . ?
N1 C1 1.3383(16) . ?
N1 C4 1.3701(15) . ?
N1 H1X 0.8800 . ?
N2 C2 1.4193(15) . ?
N3 C4 1.4267(16) . ?
C2 C1 1.3869(16) . ?
C2 C3 1.4058(16) . ?
C3 C4 1.3697(16) . ?
C3 H3 0.9500 . ?
C1 H1 0.9500 . ?

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
C1 N1 C4 108.65(10) . . ?
C1 N1 H1X 125.7 . . ?
C4 N1 H1X 125.7 . . ?
O2 N2 O1 122.68(11) . . ?
O2 N2 C2 118.89(10) . . ?
O1 N2 C2 118.43(10) . . ?
O3 N3 O4 125.16(12) . . ?
O3 N3 C4 117.18(12) . . ?
O4 N3 C4 117.66(11) . . ?
C1 C2 C3 109.90(11) . . ?
C1 C2 N2 124.26(11) . . ?
C3 C2 N2 125.83(11) . . ?
C4 C3 C2 103.60(10) . . ?
C4 C3 H3 128.2 . . ?
C2 C3 H3 128.2 . . ?
C3 C4 N1 110.87(11) . . ?
C3 C4 N3 128.85(11) . . ?
N1 C4 N3 120.21(11) . . ?
N1 C1 C2 106.96(10) . . ?
N1 C1 H1 126.5 . . ?
C2 C1 H1 126.5 . . ?

_refine_diff_density_max         0.444
_refine_diff_density_min         -0.271
_refine_diff_density_rms         0.059

####################################################################### 
# 
# 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_nmtrnpy
_database_code_depnum_ccdc_archive 'CCDC 1885804'
loop_
_audit_author_name
_audit_author_address
'B. Satish Kumar'
;Research Scholar, School of Chemistry, University of Hyderabad
India
;
_audit_update_record             
;
2018-12-18 deposited with the CCDC.	2019-07-04 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         'C5 H4 N4 O6'
_chemical_formula_sum            'C5 H4 N4 O6'
_chemical_formula_weight         216.12

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      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'

_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+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   15.7046(10)
_cell_length_b                   19.0277(10)
_cell_length_c                   8.4560(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2526.8(3)
_cell_formula_units_Z            12
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9814
_cell_measurement_theta_min      2.64
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.704
_exptl_crystal_F_000             1320
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    0.158
_shelx_estimated_absorpt_T_min   0.6119
_shelx_estimated_absorpt_T_max   0.7456
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6119
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30783
_diffrn_reflns_av_unetI/netI     0.0175
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.594
_diffrn_reflns_theta_max         27.536
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.980
_reflns_number_total             2938
_reflns_number_gt                2801
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.1000P)²+0.3170P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2938
_refine_ls_number_parameters     231
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0375
_refine_ls_wR_factor_ref         0.1399
_refine_ls_wR_factor_gt          0.1373
_refine_ls_goodness_of_fit_ref   1.173
_refine_ls_restrained_S_all      1.173
_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
O10 O 0.31774(9) 0.2500 0.22183(14) 0.0248(3) Uani 1 2 d S T P . .
O3 O 0.32041(6) 0.40416(5) 0.38588(11) 0.0238(2) Uani 1 1 d . . . . .
O2 O 0.47150(6) 0.40231(5) 0.62285(12) 0.0275(3) Uani 1 1 d . . . . .
O5 O 0.27119(7) 0.56106(5) 0.24358(10) 0.0272(3) Uani 1 1 d . . . . .
O11 O 0.22041(9) 0.2500 0.40376(17) 0.0282(3) Uani 1 2 d S T P . .
O4 O 0.42273(6) 0.46334(5) 0.27477(11) 0.0283(3) Uani 1 1 d . . . . .
O1 O 0.44127(7) 0.43601(5) 0.86323(12) 0.0313(3) Uani 1 1 d . . . . .
N1 N 0.36927(7) 0.55903(5) 0.73966(11) 0.0158(2) Uani 1 1 d . . . . .
O6 O 0.23113(8) 0.65053(6) 0.38509(13) 0.0367(3) Uani 1 1 d . . . . .
O9 O 0.50792(7) 0.19297(6) 0.24533(12) 0.0340(3) Uani 1 1 d . . . . .
N5 N 0.42146(10) 0.2500 0.71417(15) 0.0180(3) Uani 1 2 d S T P . .
N8 N 0.29534(10) 0.2500 0.36108(16) 0.0179(3) Uani 1 2 d S T P . .
N3 N 0.36988(7) 0.45344(5) 0.37842(11) 0.0171(2) Uani 1 1 d . . . . .
N4 N 0.27083(7) 0.59590(6) 0.36617(12) 0.0206(3) Uani 1 1 d . . . . .
O8 O 0.62068(10) 0.2500 0.51664(18) 0.0387(4) Uani 1 2 d S T P . .
N2 N 0.43885(7) 0.44268(5) 0.71894(13) 0.0202(3) Uani 1 1 d . . . . .
N7 N 0.49175(10) 0.2500 0.30282(17) 0.0221(3) Uani 1 2 d S T P . .
C3 C 0.31854(7) 0.56972(6) 0.49694(12) 0.0153(3) Uani 1 1 d . . . . .
C2 C 0.36322(7) 0.50622(5) 0.50331(13) 0.0139(2) Uani 1 1 d . . . . .
C9 C 0.34545(12) 0.2500 0.64096(18) 0.0177(3) Uani 1 2 d S T P . .
H9 H 0.2914 0.2500 0.6913 0.021 Uiso 1 2 calc R U P . .
N6 N 0.57348(12) 0.2500 0.6332(2) 0.0312(4) Uani 1 2 d S T P . .
C7 C 0.44784(11) 0.2500 0.45430(18) 0.0159(3) Uani 1 2 d S T P . .
C1 C 0.39381(7) 0.50083(6) 0.65483(13) 0.0149(3) Uani 1 1 d . . . . .
C8 C 0.35986(11) 0.2500 0.47901(18) 0.0153(3) Uani 1 2 d S T P . .
C6 C 0.48469(11) 0.2500 0.60135(19) 0.0185(3) Uani 1 2 d S T P . .
O7 O 0.59780(13) 0.2500 0.7701(2) 0.0652(7) Uani 1 2 d S T P . .
C4 C 0.32427(7) 0.60140(6) 0.64390(13) 0.0168(3) Uani 1 1 d . . . . .
H4 H 0.3005 0.6455 0.6722 0.020 Uiso 1 1 calc R U . . .
C5 C 0.38904(8) 0.57613(7) 0.90573(13) 0.0219(3) Uani 1 1 d . . . . .
H5A H 0.3683 0.6235 0.9301 0.033 Uiso 1 1 calc R U . . .
H5B H 0.4508 0.5742 0.9219 0.033 Uiso 1 1 calc R U . . .
H5C H 0.3611 0.5421 0.9755 0.033 Uiso 1 1 calc R U . . .
C10 C 0.43162(15) 0.2500 0.88780(19) 0.0248(4) Uani 1 2 d S T P . .
H1D H 0.3780(16) 0.2500 0.931(3) 0.018(5) Uiso 1 2 d S . P . .
H2D H 0.4603(12) 0.2895(9) 0.922(2) 0.033(4) Uiso 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
O10 N8 1.2290(19) . ?
O3 N3 1.2193(13) . ?
O2 N2 1.2302(15) . ?
O5 N4 1.2305(15) . ?
O11 N8 1.231(2) . ?
O4 N3 1.2217(14) . ?
O1 N2 1.2272(15) . ?
N1 C4 1.3435(15) . ?
N1 C1 1.3745(14) . ?
N1 C5 1.4745(14) . ?
O6 N4 1.2226(15) . ?
O9 N7 1.2158(12) . ?
N5 C9 1.345(2) . ?
N5 C6 1.377(2) . ?
N5 C10 1.4769(19) . ?
N8 C8 1.422(2) . ?
N3 C2 1.4612(14) . ?
N4 C3 1.4256(14) . ?
O8 N6 1.233(2) . ?
N2 C1 1.4207(14) . ?
N7 O9 1.2157(12) 7_565 ?
N7 C7 1.455(2) . ?
C3 C4 1.3841(15) . ?
C3 C2 1.3984(15) . ?
C2 C1 1.3721(15) . ?
C9 C8 1.388(2) . ?
C9 H9 0.9500 . ?
N6 O7 1.219(2) . ?
N6 C6 1.420(2) . ?
C7 C6 1.371(2) . ?
C7 C8 1.397(2) . ?
C4 H4 0.9500 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C10 H1D 0.92(2) . ?
C10 H2D 0.923(18) . ?

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
C4 N1 C1 108.45(9) . . ?
C4 N1 C5 123.52(10) . . ?
C1 N1 C5 128.01(10) . . ?
C9 N5 C6 108.73(13) . . ?
C9 N5 C10 123.62(16) . . ?
C6 N5 C10 127.65(16) . . ?
O10 N8 O11 123.69(15) . . ?
O10 N8 C8 117.90(15) . . ?
O11 N8 C8 118.41(14) . . ?
O3 N3 O4 126.06(10) . . ?
O3 N3 C2 116.46(9) . . ?
O4 N3 C2 117.46(9) . . ?
O6 N4 O5 124.80(11) . . ?
O6 N4 C3 117.62(11) . . ?
O5 N4 C3 117.56(10) . . ?
O1 N2 O2 125.39(11) . . ?
O1 N2 C1 118.38(11) . . ?
O2 N2 C1 116.22(10) . . ?
O9 N7 O9 126.37(16) 7_565 . ?
O9 N7 C7 116.82(8) 7_565 . ?
O9 N7 C7 116.81(8) . . ?
C4 C3 C2 108.00(10) . . ?
C4 C3 N4 125.35(11) . . ?
C2 C3 N4 126.55(10) . . ?
C1 C2 C3 106.04(9) . . ?
C1 C2 N3 126.76(10) . . ?
C3 C2 N3 127.01(10) . . ?
N5 C9 C8 108.03(15) . . ?
N5 C9 H9 126.0 . . ?
C8 C9 H9 126.0 . . ?
O7 N6 O8 124.79(19) . . ?
O7 N6 C6 119.19(19) . . ?
O8 N6 C6 116.03(16) . . ?
C6 C7 C8 106.36(14) . . ?
C6 C7 N7 126.75(16) . . ?
C8 C7 N7 126.89(15) . . ?
C2 C1 N1 109.21(9) . . ?
C2 C1 N2 126.07(10) . . ?
N1 C1 N2 124.60(10) . . ?
C9 C8 C7 107.98(15) . . ?
C9 C8 N8 125.16(16) . . ?
C7 C8 N8 126.86(14) . . ?
C7 C6 N5 108.90(15) . . ?
C7 C6 N6 125.88(16) . . ?
N5 C6 N6 125.22(15) . . ?
N1 C4 C3 108.30(10) . . ?
N1 C4 H4 125.8 . . ?
C3 C4 H4 125.8 . . ?
N1 C5 H5A 109.5 . . ?
N1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N5 C10 H1D 107.4(14) . . ?
N5 C10 H2D 111.4(11) . . ?
H1D C10 H2D 108.7(13) . . ?

_refine_diff_density_max         0.387
_refine_diff_density_min         -0.240
_refine_diff_density_rms         0.048

