# 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. 
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data_dw0613
_database_code_depnum_ccdc_archive 'CCDC 2517852'
loop_
_audit_author_name
_audit_author_address
'WEI DU'
;School of Chemistry and Chemical Engineering, Nanjing University of Science and Technology
China
;
_audit_update_record             
;
2025-12-21 deposited with the CCDC.	2026-05-31 downloaded from the CCDC.
;
_audit_creation_date             2025-06-24
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2025.05.31 svn.r86d253d1 for OlexSys, GUI svn.r7254)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C5 H5 N8 O7'
_chemical_formula_sum            'C5 H5 N8 O7'
_chemical_formula_weight         289.17
_chemical_absolute_configuration .
_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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   5.2348(2)
_cell_length_b                   36.8715(5)
_cell_length_c                   10.7675(5)
_cell_angle_alpha                90
_cell_angle_beta                 90.11(3)
_cell_angle_gamma                90
_cell_volume                     2078.28(13)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9540
_cell_measurement_temperature    100
_cell_measurement_theta_max      63.65
_cell_measurement_theta_min      2.40
_shelx_estimated_absorpt_T_max   0.956
_shelx_estimated_absorpt_T_min   0.803
_exptl_absorpt_coefficient_mu    1.526
_exptl_absorpt_correction_T_max  0.1042
_exptl_absorpt_correction_T_min  0.0199
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1509 before and 0.0883 after correction.
The Ratio of minimum to maximum transmission is 0.1910.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.848
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0817
_diffrn_reflns_av_unetI/netI     0.0858
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            14962
_diffrn_reflns_point_group_measured_fraction_full 0.879
_diffrn_reflns_point_group_measured_fraction_max 0.879
_diffrn_reflns_theta_full        63.750
_diffrn_reflns_theta_max         63.750
_diffrn_reflns_theta_min         4.277
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.2
_diffrn_source_power             0.06
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.766
_reflns_Friedel_fraction_full    0.776
_reflns_Friedel_fraction_max     0.776
_reflns_number_gt                5076
_reflns_number_total             6011
_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       'SAINT V8.41 (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.41 (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.577
_refine_diff_density_min         -0.523
_refine_diff_density_rms         0.107
_refine_ls_abs_structure_details 
;
 Flack x determined using 1798 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.2(3)
_refine_ls_extinction_coef       .
_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     721
_refine_ls_number_reflns         6011
_refine_ls_number_restraints     565
_refine_ls_R_factor_all          0.0943
_refine_ls_R_factor_gt           0.0838
_refine_ls_restrained_S_all      1.003
_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)+(0.1436P)²+2.5505P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2209
_refine_ls_wR_factor_ref         0.2344
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(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 Secondary CH2 refined with riding coordinates:
 C73(H73A,H73B), C47(H47A,H47B), C15(H15A,H15B), C26(H26A,H26B), C72(H72A,
 H72B), C46(H46A,H46B), C16(H16A,H16B), C21(H21A,H21B)
3.b Aromatic/amide H refined with riding coordinates:
 N68(H68), N32(H32), N52(H52), N6(H6)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
O76 O 0.8252(14) 0.2759(2) 0.0815(7) 0.0415(17) Uani 1 1 d . . . . .
O48 O 0.1600(16) 0.30101(19) 0.7451(7) 0.0445(18) Uani 1 1 d . . . . .
O50 O 0.3965(15) 0.2791(2) 0.5975(7) 0.0481(18) Uani 1 1 d . . . . .
O74 O 0.6533(16) 0.30251(19) 0.2461(7) 0.0451(18) Uani 1 1 d . . . . .
O34 O 0.9619(14) 0.6431(2) 1.3334(7) 0.0418(16) Uani 1 1 d . . . . .
O8 O -0.1714(14) 0.6427(2) 0.8339(7) 0.0470(18) Uani 1 1 d . . . . .
O20 O 0.3011(15) 0.72516(19) 0.6668(8) 0.0448(18) Uani 1 1 d . . . . .
O13 O 0.1698(15) 0.5231(2) 0.3614(8) 0.0476(19) Uani 1 1 d . . . . .
O9 O -0.2152(14) 0.5959(2) 0.7162(8) 0.0479(19) Uani 1 1 d . . . . .
O40 O 0.6248(15) 0.5230(2) 0.8612(8) 0.0488(19) Uani 1 1 d . . . . .
O35 O 1.0061(15) 0.5959(2) 1.2174(8) 0.0484(19) Uani 1 1 d . . . . .
O60 O -0.2130(15) 0.4517(2) 0.9735(7) 0.0501(19) Uani 1 1 d . . . . .
O80 O 0.6715(15) 0.4763(2) 0.3918(8) 0.0493(19) Uani 1 1 d . . . . .
O22 O 0.6440(15) 0.6980(2) 1.0054(8) 0.0465(18) Uani 1 1 d . . . . .
O79 O 1.0099(17) 0.4529(2) 0.4771(7) 0.0512(19) Uani 1 1 d . . . . .
O17 O 0.1340(15) 0.6973(2) 0.5072(8) 0.0464(18) Uani 1 1 d . . . . .
O70 O 0.2914(15) 0.4036(2) 0.0361(8) 0.0491(18) Uani 1 1 d . . . . .
O71 O 0.3338(15) 0.3558(2) -0.0814(7) 0.0477(18) Uani 1 1 d . . . . .
O54 O 0.4711(14) 0.3559(2) 0.4179(7) 0.0438(17) Uani 1 1 d . . . . .
O55 O 0.5152(16) 0.4030(2) 0.5359(7) 0.0498(19) Uani 1 1 d . . . . .
N68 N 0.6194(18) 0.3644(2) 0.0675(8) 0.0367(19) Uani 1 1 d . . . . .
H68 H 0.702014 0.344438 0.047483 0.044 Uiso 1 1 calc R U . . .
O39 O 0.2868(16) 0.5466(2) 0.7774(8) 0.0505(18) Uani 1 1 d . . . . .
O59 O 0.1230(14) 0.4762(2) 0.8884(8) 0.049(2) Uani 1 1 d . . . . .
O14 O 0.5105(15) 0.5469(2) 0.2780(8) 0.051(2) Uani 1 1 d . . . . .
O51 O -0.0133(17) 0.2731(2) 0.5764(8) 0.055(2) Uani 1 1 d . . . . .
N75 N 0.6350(18) 0.2838(2) 0.1350(10) 0.047(2) Uani 1 1 d . . . . .
O25 O 0.8933(14) 0.7218(2) 1.1477(9) 0.0505(19) Uani 1 1 d . . . . .
N45 N -0.1719(17) 0.3952(2) 0.8158(8) 0.0414(19) Uani 1 1 d . . . . .
N33 N 0.8954(14) 0.6241(2) 1.2496(8) 0.0358(17) Uani 1 1 d . . . . .
N69 N 0.4077(17) 0.3753(3) 0.0050(8) 0.0432(19) Uani 1 1 d . . . . .
N49 N 0.1796(19) 0.2827(2) 0.6302(10) 0.046(2) Uani 1 1 d . . . . .
N53 N 0.3978(17) 0.3751(2) 0.5049(9) 0.043(2) Uani 1 1 d . . . . .
N32 N 0.6879(16) 0.6357(2) 1.1855(9) 0.0389(18) Uani 1 1 d . . . . .
H32 H 0.612199 0.656367 1.203072 0.047 Uiso 1 1 calc R U . . .
N1 N 0.3955(14) 0.6261(2) 0.5269(8) 0.0374(18) Uani 1 1 d . . . . .
N28 N 0.3192(16) 0.6031(2) 0.9369(8) 0.0380(18) Uani 1 1 d . . . . .
N78 N 0.8362(18) 0.4533(3) 0.4005(8) 0.0424(19) Uani 1 1 d . . . . .
N52 N 0.1893(18) 0.3637(2) 0.5669(8) 0.0384(19) Uani 1 1 d . . . . .
H52 H 0.108632 0.343618 0.546806 0.046 Uiso 1 1 calc R U . . .
N44 N -0.0909(17) 0.3720(2) 0.7249(9) 0.0402(19) Uani 1 1 d . . . . .
N27 N 0.3982(14) 0.6259(2) 1.0258(8) 0.0371(17) Uani 1 1 d . . . . .
N7 N -0.1005(15) 0.6238(3) 0.7472(8) 0.0397(19) Uani 1 1 d . . . . .
N6 N 0.1065(15) 0.6355(2) 0.6858(9) 0.0371(19) Uani 1 1 d . . . . .
H6 H 0.183769 0.655991 0.704891 0.044 Uiso 1 1 calc R U . . .
O77 O 0.4156(18) 0.2780(3) 0.1014(12) 0.072(3) Uani 1 1 d . . . . .
N63 N 0.9038(17) 0.3741(2) 0.2235(8) 0.0403(18) Uani 1 1 d . . . . .
O24 O 0.4848(15) 0.7264(2) 1.1724(8) 0.051(2) Uani 1 1 d . . . . .
N36 N 0.8385(18) 0.5547(3) 1.0659(9) 0.045(2) Uani 1 1 d . . . . .
N62 N 0.9799(19) 0.3973(2) 0.3167(9) 0.0438(19) Uani 1 1 d . . . . .
N58 N -0.0421(17) 0.4523(3) 0.8988(9) 0.044(2) Uani 1 1 d . . . . .
N2 N 0.4705(15) 0.6028(2) 0.4373(8) 0.0401(19) Uani 1 1 d . . . . .
N56 N 0.3447(18) 0.4440(2) 0.6885(8) 0.044(2) Uani 1 1 d . . . . .
N10 N -0.0449(17) 0.5544(3) 0.5659(9) 0.046(2) Uani 1 1 d . . . . .
N23 N 0.6777(18) 0.7175(3) 1.1230(9) 0.044(2) Uani 1 1 d . . . . .
O19 O -0.1079(16) 0.7200(3) 0.6528(10) 0.060(2) Uani 1 1 d . . . . .
N66 N 0.4549(17) 0.4442(3) 0.1871(9) 0.046(2) Uani 1 1 d . . . . .
N12 N 0.3310(17) 0.5467(2) 0.3548(9) 0.043(2) Uani 1 1 d . . . . .
N38 N 0.4539(17) 0.5463(3) 0.8554(10) 0.045(2) Uani 1 1 d . . . . .
C4 C 0.129(2) 0.5806(3) 0.5364(11) 0.041(2) Uani 1 1 d . . . . .
C30 C 0.660(2) 0.5801(3) 1.0358(10) 0.039(2) Uani 1 1 d . . . . .
N18 N 0.1091(18) 0.7164(3) 0.6208(9) 0.041(2) Uani 1 1 d . . . . .
C31 C 0.6025(18) 0.6139(3) 1.0928(10) 0.035(2) Uani 1 1 d . . . . .
C43 C 0.114(2) 0.3843(3) 0.6583(11) 0.039(2) Uani 1 1 d . . . . .
N37 N 0.969(2) 0.5317(3) 1.0861(10) 0.055(2) Uani 1 1 d . . . . .
N57 N 0.468(2) 0.4673(3) 0.6698(10) 0.055(3) Uani 1 1 d . . . . .
C42 C 0.169(2) 0.4190(3) 0.7170(10) 0.039(2) Uani 1 1 d . . . . .
C41 C -0.020(2) 0.4225(3) 0.8119(11) 0.040(2) Uani 1 1 d . . . . .
C5 C 0.1882(18) 0.6139(3) 0.5928(10) 0.036(2) Uani 1 1 d . . . . .
C73 C 0.922(2) 0.3088(3) 0.2826(11) 0.046(2) Uani 1 1 d . . . . .
H73A H 1.022007 0.286337 0.268459 0.055 Uiso 1 1 calc R U . . .
H73B H 0.930303 0.314581 0.372243 0.055 Uiso 1 1 calc R U . . .
C29 C 0.479(2) 0.5757(3) 0.9414(10) 0.039(2) Uani 1 1 d . . . . .
N67 N 0.324(2) 0.4672(3) 0.1727(10) 0.057(2) Uani 1 1 d . . . . .
N11 N -0.179(2) 0.5323(3) 0.5826(10) 0.055(3) Uani 1 1 d . . . . .
C64 C 0.694(2) 0.3851(3) 0.1595(10) 0.0369(19) Uani 1 1 d . . . . .
C47 C -0.100(2) 0.3076(3) 0.7801(11) 0.046(2) Uani 1 1 d . . . . .
H47A H -0.105525 0.312986 0.870154 0.056 Uiso 1 1 calc R U . . .
H47B H -0.199863 0.285100 0.766180 0.056 Uiso 1 1 calc R U . . .
C15 C 0.523(2) 0.6611(3) 0.5436(10) 0.043(2) Uani 1 1 d . . . . .
H15A H 0.703635 0.658917 0.516912 0.051 Uiso 1 1 calc R U . . .
H15B H 0.522837 0.667557 0.632884 0.051 Uiso 1 1 calc R U . . .
C3 C 0.315(2) 0.5758(3) 0.4412(10) 0.040(2) Uani 1 1 d . . . . .
C61 C 0.820(2) 0.4233(3) 0.3138(11) 0.043(2) Uani 1 1 d . . . . .
C65 C 0.6341(19) 0.4195(3) 0.2176(10) 0.038(2) Uani 1 1 d . . . . .
C26 C 0.263(2) 0.6598(3) 1.0423(11) 0.041(2) Uani 1 1 d . . . . .
H26A H 0.260091 0.666166 1.131633 0.050 Uiso 1 1 calc R U . . .
H26B H 0.084232 0.656981 1.013867 0.050 Uiso 1 1 calc R U . . .
C72 C 1.039(2) 0.3395(3) 0.2089(11) 0.045(2) Uani 1 1 d . . . . .
H72A H 1.218651 0.342759 0.235541 0.054 Uiso 1 1 calc R U . . .
H72B H 1.039771 0.332845 0.119897 0.054 Uiso 1 1 calc R U . . .
C46 C -0.227(2) 0.3380(3) 0.7114(12) 0.046(3) Uani 1 1 d . . . . .
H46A H -0.237236 0.331666 0.622184 0.056 Uiso 1 1 calc R U . . .
H46B H -0.403177 0.340973 0.742695 0.056 Uiso 1 1 calc R U . . .
C16 C 0.397(2) 0.6909(3) 0.4711(11) 0.043(2) Uani 1 1 d . . . . .
H16A H 0.495893 0.713581 0.482705 0.051 Uiso 1 1 calc R U . . .
H16B H 0.402128 0.684673 0.381724 0.051 Uiso 1 1 calc R U . . .
C21 C 0.389(2) 0.6905(3) 0.9697(13) 0.047(3) Uani 1 1 d . . . . .
H21A H 0.387226 0.684106 0.880414 0.056 Uiso 1 1 calc R U . . .
H21B H 0.286146 0.712738 0.980223 0.056 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
O76 N75 1.187(11) . ?
O48 N49 1.414(12) . ?
O48 C47 1.435(14) . ?
O50 N49 1.197(12) . ?
O74 N75 1.385(13) . ?
O74 C73 1.479(15) . ?
O34 N33 1.193(11) . ?
O8 N7 1.224(11) . ?
O20 N18 1.164(12) . ?
O13 N12 1.213(12) . ?
O9 N7 1.237(12) . ?
O40 N38 1.241(13) . ?
O35 N33 1.241(11) . ?
O60 N58 1.204(11) . ?
O80 N78 1.211(12) . ?
O22 N23 1.466(14) . ?
O22 C21 1.414(14) . ?
O79 N78 1.227(13) . ?
O17 N18 1.418(14) . ?
O17 C16 1.452(13) . ?
O70 N69 1.254(12) . ?
O71 N69 1.238(12) . ?
O54 N53 1.236(12) . ?
O55 N53 1.243(12) . ?
N68 H68 0.8800 . ?
N68 N69 1.357(14) . ?
N68 C64 1.311(14) . ?
O39 N38 1.211(13) . ?
O59 N58 1.241(12) . ?
O14 N12 1.253(11) . ?
O51 N49 1.215(14) . ?
N75 O77 1.222(14) . ?
O25 N23 1.170(12) . ?
N45 N44 1.368(12) . ?
N45 C41 1.283(14) . ?
N33 N32 1.355(13) . ?
N53 N52 1.347(13) . ?
N32 H32 0.8800 . ?
N32 C31 1.357(15) . ?
N1 N2 1.353(12) . ?
N1 C5 1.374(13) . ?
N1 C15 1.465(14) . ?
N28 N27 1.338(13) . ?
N28 C29 1.313(14) . ?
N78 C61 1.450(14) . ?
N52 H52 0.8800 . ?
N52 C43 1.303(14) . ?
N44 C43 1.367(14) . ?
N44 C46 1.450(14) . ?
N27 C31 1.363(14) . ?
N27 C26 1.450(14) . ?
N7 N6 1.342(12) . ?
N6 H6 0.8800 . ?
N6 C5 1.351(14) . ?
N63 N62 1.377(13) . ?
N63 C64 1.358(15) . ?
N63 C72 1.466(14) . ?
O24 N23 1.188(12) . ?
N36 C30 1.362(14) . ?
N36 N37 1.108(14) . ?
N62 C61 1.275(15) . ?
N58 C41 1.447(14) . ?
N2 C3 1.287(14) . ?
N56 N57 1.094(13) . ?
N56 C42 1.339(14) . ?
N10 C4 1.364(14) . ?
N10 N11 1.091(13) . ?
O19 N18 1.195(12) . ?
N66 N67 1.100(14) . ?
N66 C65 1.347(15) . ?
N12 C3 1.423(15) . ?
N38 C29 1.433(15) . ?
C4 C5 1.404(16) . ?
C4 C3 1.427(15) . ?
C30 C31 1.422(15) . ?
C30 C29 1.398(17) . ?
C43 C42 1.456(15) . ?
C42 C41 1.427(15) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73 C72 1.514(16) . ?
C64 C65 1.448(15) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C46 1.497(17) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.500(16) . ?
C61 C65 1.426(17) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C21 1.524(16) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?

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
N49 O48 C47 112.4(9) . . ?
N75 O74 C73 111.8(8) . . ?
C21 O22 N23 116.3(8) . . ?
N18 O17 C16 113.6(8) . . ?
N69 N68 H68 121.8 . . ?
C64 N68 H68 121.8 . . ?
C64 N68 N69 116.3(9) . . ?
O76 N75 O74 119.0(10) . . ?
O76 N75 O77 127.1(11) . . ?
O77 N75 O74 113.9(9) . . ?
C41 N45 N44 105.9(8) . . ?
O34 N33 O35 124.6(9) . . ?
O34 N33 N32 115.7(8) . . ?
O35 N33 N32 119.7(9) . . ?
O70 N69 N68 120.7(9) . . ?
O71 N69 O70 122.3(10) . . ?
O71 N69 N68 117.0(9) . . ?
O50 N49 O48 112.4(9) . . ?
O50 N49 O51 128.0(10) . . ?
O51 N49 O48 119.6(9) . . ?
O54 N53 O55 121.6(9) . . ?
O54 N53 N52 116.7(9) . . ?
O55 N53 N52 121.7(9) . . ?
N33 N32 H32 121.6 . . ?
N33 N32 C31 116.8(9) . . ?
C31 N32 H32 121.6 . . ?
N2 N1 C5 113.0(9) . . ?
N2 N1 C15 121.0(8) . . ?
C5 N1 C15 126.0(9) . . ?
C29 N28 N27 105.1(9) . . ?
O80 N78 O79 126.0(9) . . ?
O80 N78 C61 116.2(9) . . ?
O79 N78 C61 117.8(9) . . ?
N53 N52 H52 122.0 . . ?
C43 N52 N53 116.1(9) . . ?
C43 N52 H52 122.0 . . ?
N45 N44 C46 117.4(8) . . ?
C43 N44 N45 114.4(8) . . ?
C43 N44 C46 128.2(9) . . ?
N28 N27 C31 114.6(9) . . ?
N28 N27 C26 118.7(9) . . ?
C31 N27 C26 126.7(10) . . ?
O8 N7 O9 122.2(8) . . ?
O8 N7 N6 115.9(9) . . ?
O9 N7 N6 121.9(9) . . ?
N7 N6 H6 122.2 . . ?
N7 N6 C5 115.6(9) . . ?
C5 N6 H6 122.2 . . ?
N62 N63 C72 118.6(9) . . ?
C64 N63 N62 114.6(8) . . ?
C64 N63 C72 126.6(9) . . ?
N37 N36 C30 173.7(12) . . ?
C61 N62 N63 105.1(9) . . ?
O60 N58 O59 126.2(9) . . ?
O60 N58 C41 118.6(9) . . ?
O59 N58 C41 115.2(8) . . ?
C3 N2 N1 106.5(8) . . ?
N57 N56 C42 171.6(11) . . ?
N11 N10 C4 175.3(11) . . ?
O25 N23 O22 112.1(8) . . ?
O25 N23 O24 133.0(11) . . ?
O24 N23 O22 114.9(9) . . ?
N67 N66 C65 171.0(12) . . ?
O13 N12 O14 124.5(9) . . ?
O13 N12 C3 117.4(8) . . ?
O14 N12 C3 118.1(9) . . ?
O40 N38 C29 115.2(9) . . ?
O39 N38 O40 124.2(10) . . ?
O39 N38 C29 120.3(9) . . ?
N10 C4 C5 131.7(10) . . ?
N10 C4 C3 122.4(10) . . ?
C5 C4 C3 105.6(9) . . ?
N36 C30 C31 130.3(11) . . ?
N36 C30 C29 123.8(10) . . ?
C29 C30 C31 105.8(9) . . ?
O20 N18 O17 115.0(9) . . ?
O20 N18 O19 131.8(12) . . ?
O19 N18 O17 113.1(10) . . ?
N32 C31 N27 117.0(9) . . ?
N32 C31 C30 140.1(10) . . ?
N27 C31 C30 102.9(10) . . ?
N52 C43 N44 116.3(9) . . ?
N52 C43 C42 141.2(10) . . ?
N44 C43 C42 102.5(9) . . ?
N56 C42 C43 129.8(9) . . ?
N56 C42 C41 125.4(10) . . ?
C41 C42 C43 104.8(9) . . ?
N45 C41 N58 121.6(9) . . ?
N45 C41 C42 112.4(9) . . ?
C42 C41 N58 126.0(9) . . ?
N1 C5 C4 103.8(9) . . ?
N6 C5 N1 116.1(10) . . ?
N6 C5 C4 140.1(10) . . ?
O74 C73 H73A 109.4 . . ?
O74 C73 H73B 109.4 . . ?
O74 C73 C72 111.3(9) . . ?
H73A C73 H73B 108.0 . . ?
C72 C73 H73A 109.4 . . ?
C72 C73 H73B 109.4 . . ?
N28 C29 N38 120.1(10) . . ?
N28 C29 C30 111.7(9) . . ?
C30 C29 N38 128.3(10) . . ?
N68 C64 N63 116.6(9) . . ?
N68 C64 C65 140.6(11) . . ?
N63 C64 C65 102.7(9) . . ?
O48 C47 H47A 108.6 . . ?
O48 C47 H47B 108.6 . . ?
O48 C47 C46 114.5(8) . . ?
H47A C47 H47B 107.6 . . ?
C46 C47 H47A 108.6 . . ?
C46 C47 H47B 108.6 . . ?
N1 C15 H15A 109.1 . . ?
N1 C15 H15B 109.1 . . ?
N1 C15 C16 112.4(9) . . ?
H15A C15 H15B 107.9 . . ?
C16 C15 H15A 109.1 . . ?
C16 C15 H15B 109.1 . . ?
N2 C3 N12 121.6(9) . . ?
N2 C3 C4 111.1(10) . . ?
N12 C3 C4 127.2(9) . . ?
N62 C61 N78 121.4(10) . . ?
N62 C61 C65 113.0(10) . . ?
C65 C61 N78 125.6(10) . . ?
N66 C65 C64 129.6(10) . . ?
N66 C65 C61 125.8(10) . . ?
C61 C65 C64 104.5(9) . . ?
N27 C26 H26A 109.3 . . ?
N27 C26 H26B 109.3 . . ?
N27 C26 C21 111.4(8) . . ?
H26A C26 H26B 108.0 . . ?
C21 C26 H26A 109.3 . . ?
C21 C26 H26B 109.3 . . ?
N63 C72 C73 113.6(9) . . ?
N63 C72 H72A 108.9 . . ?
N63 C72 H72B 108.9 . . ?
C73 C72 H72A 108.9 . . ?
C73 C72 H72B 108.9 . . ?
H72A C72 H72B 107.7 . . ?
N44 C46 C47 112.5(10) . . ?
N44 C46 H46A 109.1 . . ?
N44 C46 H46B 109.1 . . ?
C47 C46 H46A 109.1 . . ?
C47 C46 H46B 109.1 . . ?
H46A C46 H46B 107.8 . . ?
O17 C16 C15 113.4(9) . . ?
O17 C16 H16A 108.9 . . ?
O17 C16 H16B 108.9 . . ?
C15 C16 H16A 108.9 . . ?
C15 C16 H16B 108.9 . . ?
H16A C16 H16B 107.7 . . ?
O22 C21 C26 114.6(10) . . ?
O22 C21 H21A 108.6 . . ?
O22 C21 H21B 108.6 . . ?
C26 C21 H21A 108.6 . . ?
C26 C21 H21B 108.6 . . ?
H21A C21 H21B 107.6 . . ?

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
O48 C47 C46 N44 -57.4(13) . . . . ?
O74 C73 C72 N63 58.9(13) . . . . ?
O34 N33 N32 C31 -177.5(8) . . . . ?
O8 N7 N6 C5 178.0(9) . . . . ?
O13 N12 C3 N2 -176.7(10) . . . . ?
O13 N12 C3 C4 0.1(17) . . . . ?
O9 N7 N6 C5 -3.4(14) . . . . ?
O40 N38 C29 N28 175.1(9) . . . . ?
O40 N38 C29 C30 -4.9(15) . . . . ?
O35 N33 N32 C31 4.3(12) . . . . ?
O60 N58 C41 N45 -2.4(16) . . . . ?
O60 N58 C41 C42 179.4(11) . . . . ?
O80 N78 C61 N62 -178.4(10) . . . . ?
O80 N78 C61 C65 2.6(15) . . . . ?
O79 N78 C61 N62 0.0(15) . . . . ?
O79 N78 C61 C65 -179.0(10) . . . . ?
O54 N53 N52 C43 -180.0(10) . . . . ?
O55 N53 N52 C43 2.1(15) . . . . ?
N68 C64 C65 N66 -1(2) . . . . ?
N68 C64 C65 C61 -177.6(12) . . . . ?
O39 N38 C29 N28 0.8(14) . . . . ?
O39 N38 C29 C30 -179.2(10) . . . . ?
O59 N58 C41 N45 177.1(11) . . . . ?
O59 N58 C41 C42 -1.1(16) . . . . ?
O14 N12 C3 N2 3.8(16) . . . . ?
O14 N12 C3 C4 -179.4(11) . . . . ?
N75 O74 C73 C72 77.6(11) . . . . ?
N45 N44 C43 N52 -176.8(9) . . . . ?
N45 N44 C43 C42 1.1(13) . . . . ?
N45 N44 C46 C47 -95.3(11) . . . . ?
N33 N32 C31 N27 -178.2(8) . . . . ?
N33 N32 C31 C30 0.6(18) . . . . ?
N69 N68 C64 N63 179.1(9) . . . . ?
N69 N68 C64 C65 -5.5(18) . . . . ?
N49 O48 C47 C46 -76.3(11) . . . . ?
N53 N52 C43 N44 -177.3(10) . . . . ?
N53 N52 C43 C42 6(2) . . . . ?
N1 N2 C3 N12 177.0(9) . . . . ?
N1 N2 C3 C4 -0.3(13) . . . . ?
N1 C15 C16 O17 61.2(12) . . . . ?
N28 N27 C31 N32 -179.0(8) . . . . ?
N28 N27 C31 C30 1.8(11) . . . . ?
N28 N27 C26 C21 -94.0(11) . . . . ?
N78 C61 C65 N66 4.4(17) . . . . ?
N78 C61 C65 C64 -178.7(9) . . . . ?
N52 C43 C42 N56 -1(2) . . . . ?
N52 C43 C42 C41 176.4(15) . . . . ?
N44 N45 C41 N58 -177.8(10) . . . . ?
N44 N45 C41 C42 0.7(13) . . . . ?
N44 C43 C42 N56 -177.5(12) . . . . ?
N44 C43 C42 C41 -0.6(12) . . . . ?
N27 N28 C29 N38 -178.5(8) . . . . ?
N27 N28 C29 C30 1.5(11) . . . . ?
N27 C26 C21 O22 -61.2(14) . . . . ?
N7 N6 C5 N1 178.2(9) . . . . ?
N7 N6 C5 C4 -1.9(19) . . . . ?
N63 N62 C61 N78 179.3(9) . . . . ?
N63 N62 C61 C65 -1.6(12) . . . . ?
N63 C64 C65 N66 174.9(10) . . . . ?
N63 C64 C65 C61 -1.8(10) . . . . ?
N36 C30 C31 N32 5(2) . . . . ?
N36 C30 C31 N27 -176.6(10) . . . . ?
N36 C30 C29 N28 175.7(9) . . . . ?
N36 C30 C29 N38 -4.3(17) . . . . ?
N62 N63 C64 N68 178.0(8) . . . . ?
N62 N63 C64 C65 1.1(11) . . . . ?
N62 N63 C72 C73 90.7(12) . . . . ?
N62 C61 C65 N66 -174.6(10) . . . . ?
N62 C61 C65 C64 2.3(12) . . . . ?
N2 N1 C5 N6 178.6(9) . . . . ?
N2 N1 C5 C4 -1.3(11) . . . . ?
N2 N1 C15 C16 91.9(11) . . . . ?
N56 C42 C41 N45 177.1(11) . . . . ?
N56 C42 C41 N58 -4.6(19) . . . . ?
N10 C4 C5 N1 174.4(12) . . . . ?
N10 C4 C5 N6 -5(2) . . . . ?
N10 C4 C3 N2 -174.7(11) . . . . ?
N10 C4 C3 N12 8.3(19) . . . . ?
N23 O22 C21 C26 -74.8(12) . . . . ?
N18 O17 C16 C15 76.1(11) . . . . ?
C31 N27 C26 C21 86.4(13) . . . . ?
C31 C30 C29 N28 -0.5(11) . . . . ?
C31 C30 C29 N38 179.5(9) . . . . ?
C43 N44 C46 C47 83.9(14) . . . . ?
C43 C42 C41 N45 0.0(13) . . . . ?
C43 C42 C41 N58 178.3(10) . . . . ?
C41 N45 N44 C43 -1.1(13) . . . . ?
C41 N45 N44 C46 178.2(10) . . . . ?
C5 N1 N2 C3 1.0(12) . . . . ?
C5 N1 C15 C16 -85.3(12) . . . . ?
C5 C4 C3 N2 -0.5(13) . . . . ?
C5 C4 C3 N12 -177.6(11) . . . . ?
C73 O74 N75 O76 -1.9(13) . . . . ?
C73 O74 N75 O77 179.9(10) . . . . ?
C29 N28 N27 C31 -2.1(11) . . . . ?
C29 N28 N27 C26 178.2(8) . . . . ?
C29 C30 C31 N32 -179.6(12) . . . . ?
C29 C30 C31 N27 -0.7(10) . . . . ?
C64 N68 N69 O70 -0.8(13) . . . . ?
C64 N68 N69 O71 -179.3(8) . . . . ?
C64 N63 N62 C61 0.3(12) . . . . ?
C64 N63 C72 C73 -84.2(13) . . . . ?
C47 O48 N49 O50 175.8(8) . . . . ?
C47 O48 N49 O51 -3.0(13) . . . . ?
C15 N1 N2 C3 -176.5(9) . . . . ?
C15 N1 C5 N6 -4.0(15) . . . . ?
C15 N1 C5 C4 176.0(10) . . . . ?
C3 C4 C5 N1 1.1(11) . . . . ?
C3 C4 C5 N6 -178.8(13) . . . . ?
C26 N27 C31 N32 0.6(14) . . . . ?
C26 N27 C31 C30 -178.6(9) . . . . ?
C72 N63 N62 C61 -175.2(9) . . . . ?
C72 N63 C64 N68 -6.9(14) . . . . ?
C72 N63 C64 C65 176.1(9) . . . . ?
C46 N44 C43 N52 4.0(18) . . . . ?
C46 N44 C43 C42 -178.1(11) . . . . ?
C16 O17 N18 O20 2.1(12) . . . . ?
C16 O17 N18 O19 -176.6(9) . . . . ?
C21 O22 N23 O25 177.8(9) . . . . ?
C21 O22 N23 O24 -3.6(12) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_dw06242_0m
_database_code_depnum_ccdc_archive 'CCDC 2517851'
loop_
_audit_author_name
_audit_author_address
'WEI DU'
;School of Chemistry and Chemical Engineering, Nanjing University of Science and Technology
China
;
_audit_update_record             
;
2025-12-21 deposited with the CCDC.	2026-05-31 downloaded from the CCDC.
;
_audit_creation_date             2025-06-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.05.31 svn.r86d253d1 for OlexSys, GUI svn.r7254)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C5 H5 N7 O5'
_chemical_formula_sum            'C5 H5 N7 O5'
_chemical_formula_weight         243.16
_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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.4800(8)
_cell_length_b                   8.5207(6)
_cell_length_c                   10.7177(7)
_cell_angle_alpha                90
_cell_angle_beta                 92.191(3)
_cell_angle_gamma                90
_cell_volume                     956.36(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3693
_cell_measurement_temperature    170
_cell_measurement_theta_max      26.42
_cell_measurement_theta_min      2.67
_shelx_estimated_absorpt_T_max   0.994
_shelx_estimated_absorpt_T_min   0.982
_exptl_absorpt_coefficient_mu    0.151
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5451
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0900 before and 0.0700 after correction.
The Ratio of minimum to maximum transmission is 0.7313.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.689
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0704
_diffrn_reflns_av_unetI/netI     0.0532
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8227
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.439
_diffrn_reflns_theta_min         2.668
_diffrn_ambient_temperature      170
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.989
_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_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1600
_reflns_number_total             1947
_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       'SAINT V8.41 (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.41 (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.287
_refine_diff_density_min         -0.241
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         1947
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_gt           0.0474
_refine_ls_restrained_S_all      1.064
_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)+(0.0336P)²+0.6175P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1036
_refine_ls_wR_factor_ref         0.1115
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C6(H6A,H6B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
O3 O 0.80670(13) 0.84529(16) 0.57445(12) 0.0276(3) Uani 1 1 d . . . . .
O1 O 0.33088(12) 0.41853(17) 0.64157(14) 0.0316(4) Uani 1 1 d . . . . .
O2 O 0.47892(15) 0.24164(16) 0.63086(15) 0.0384(4) Uani 1 1 d . . . . .
N3 N 0.59537(14) 0.74021(17) 0.70316(14) 0.0212(4) Uani 1 1 d . . . . .
O4 O 0.93989(15) 0.7445(2) 0.43970(14) 0.0413(4) Uani 1 1 d . . . . .
N2 N 0.54037(14) 0.48433(18) 0.66036(14) 0.0214(4) Uani 1 1 d . . . . .
N7 N 0.55540(15) 0.89424(18) 0.70086(16) 0.0275(4) Uani 1 1 d . . . . .
N1 N 0.44557(15) 0.37961(18) 0.64367(14) 0.0230(4) Uani 1 1 d . . . . .
O5 O 0.86857(17) 0.9827(2) 0.41876(16) 0.0520(5) Uani 1 1 d . . . . .
N4 N 0.27532(17) 0.6936(2) 0.61072(18) 0.0344(4) Uani 1 1 d . . . . .
N6 N 0.87807(16) 0.8563(2) 0.46933(16) 0.0325(4) Uani 1 1 d . . . . .
C3 C 0.50408(16) 0.6355(2) 0.66872(16) 0.0189(4) Uani 1 1 d . . . . .
C2 C 0.39533(18) 0.7329(2) 0.64496(18) 0.0236(4) Uani 1 1 d . . . . .
C5 C 0.72709(17) 0.7048(2) 0.74204(17) 0.0212(4) Uani 1 1 d . . . . .
H5A H 0.729301 0.604924 0.789321 0.025 Uiso 1 1 calc R U . . .
H5B H 0.759856 0.788675 0.798551 0.025 Uiso 1 1 calc R U . . .
C6 C 0.81269(18) 0.6911(2) 0.63314(18) 0.0227(4) Uani 1 1 d . . . . .
H6A H 0.901199 0.665509 0.661750 0.027 Uiso 1 1 calc R U . . .
H6B H 0.781466 0.608753 0.574363 0.027 Uiso 1 1 calc R U . . .
C1 C 0.43561(19) 0.8905(2) 0.6655(2) 0.0295(5) Uani 1 1 d . . . . .
H1 H 0.382444 0.980143 0.654767 0.035 Uiso 1 1 calc R U . . .
N5 N 0.1734(2) 0.6751(3) 0.5842(3) 0.0648(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
O3 N6 1.379(2) . ?
O3 C6 1.457(2) . ?
O1 N1 1.246(2) . ?
O2 N1 1.236(2) . ?
N3 N7 1.378(2) . ?
N3 C3 1.349(2) . ?
N3 C5 1.458(2) . ?
O4 N6 1.201(2) . ?
N2 N1 1.342(2) . ?
N2 C3 1.347(2) . ?
N7 C1 1.298(3) . ?
O5 N6 1.208(2) . ?
N4 C2 1.339(3) . ?
N4 N5 1.106(3) . ?
C3 C2 1.425(3) . ?
C2 C1 1.422(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.504(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
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
N6 O3 C6 113.46(14) . . ?
N7 N3 C5 119.10(14) . . ?
C3 N3 N7 114.39(15) . . ?
C3 N3 C5 126.51(15) . . ?
N1 N2 C3 115.80(15) . . ?
C1 N7 N3 105.76(15) . . ?
O1 N1 N2 122.27(15) . . ?
O2 N1 O1 121.86(15) . . ?
O2 N1 N2 115.87(16) . . ?
N5 N4 C2 173.5(2) . . ?
O4 N6 O3 118.49(17) . . ?
O4 N6 O5 128.61(18) . . ?
O5 N6 O3 112.90(17) . . ?
N3 C3 C2 102.59(16) . . ?
N2 C3 N3 116.83(16) . . ?
N2 C3 C2 140.43(17) . . ?
N4 C2 C3 129.76(17) . . ?
N4 C2 C1 123.29(17) . . ?
C1 C2 C3 106.95(16) . . ?
N3 C5 H5A 109.1 . . ?
N3 C5 H5B 109.1 . . ?
N3 C5 C6 112.37(15) . . ?
H5A C5 H5B 107.9 . . ?
C6 C5 H5A 109.1 . . ?
C6 C5 H5B 109.1 . . ?
O3 C6 C5 104.36(14) . . ?
O3 C6 H6A 110.9 . . ?
O3 C6 H6B 110.9 . . ?
C5 C6 H6A 110.9 . . ?
C5 C6 H6B 110.9 . . ?
H6A C6 H6B 108.9 . . ?
N7 C1 C2 110.28(17) . . ?
N7 C1 H1 124.9 . . ?
C2 C1 H1 124.9 . . ?

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
N3 N7 C1 C2 0.4(2) . . . . ?
N3 C3 C2 N4 -178.0(2) . . . . ?
N3 C3 C2 C1 1.5(2) . . . . ?
N3 C5 C6 O3 61.37(18) . . . . ?
N2 C3 C2 N4 6.8(4) . . . . ?
N2 C3 C2 C1 -173.7(2) . . . . ?
N7 N3 C3 N2 175.22(15) . . . . ?
N7 N3 C3 C2 -1.3(2) . . . . ?
N7 N3 C5 C6 -94.61(19) . . . . ?
N1 N2 C3 N3 170.80(15) . . . . ?
N1 N2 C3 C2 -14.5(3) . . . . ?
N4 C2 C1 N7 178.31(19) . . . . ?
N6 O3 C6 C5 -178.76(14) . . . . ?
C3 N3 N7 C1 0.6(2) . . . . ?
C3 N3 C5 C6 86.0(2) . . . . ?
C3 N2 N1 O1 -3.1(2) . . . . ?
C3 N2 N1 O2 177.15(16) . . . . ?
C3 C2 C1 N7 -1.2(2) . . . . ?
C5 N3 N7 C1 -178.90(16) . . . . ?
C5 N3 C3 N2 -5.3(3) . . . . ?
C5 N3 C3 C2 178.14(17) . . . . ?
C6 O3 N6 O4 -2.7(2) . . . . ?
C6 O3 N6 O5 177.36(17) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
