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

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

data_js625b
_database_code_depnum_ccdc_archive 'CCDC 2511983'
loop_
_audit_author_name
_audit_author_address
'Richard J. Staples'
;Department of Chemistry, Michigan State University
United States of America
;
_audit_update_record             
;
2025-11-29 deposited with the CCDC.	2025-12-30 downloaded from the CCDC.
;
_audit_creation_date             2025-06-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.05.31 svn.r86d253d1 for OlexSys, GUI svn.r7254)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
''
staples@chemistry.msu.edu
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C5 H3 N9 O5, H2 O'
_chemical_formula_sum            'C5 H5 N9 O6'
_chemical_formula_weight         287.18
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         C5H3N9O5
_chemical_oxdiff_usercomment     TVK-1535-E-ND
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      orthorhombic
_space_group_IT_number           41
_space_group_name_H-M_alt        'A e a 2'
_space_group_name_Hall           'A 2 -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/2, -y+1, z+1/2'
'-x+1/2, y+1, z+1/2'

_cell_length_a                   10.1090(4)
_cell_length_b                   22.5053(11)
_cell_length_c                   9.9376(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2260.87(16)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3745
_cell_measurement_temperature    99.97(13)
_cell_measurement_theta_max      78.2620
_cell_measurement_theta_min      3.9350
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.357
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.792
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.136a (Rigaku Oxford Diffraction, 2024)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.687
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1168
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 1 0 0.0329
1 -1 0 0.0359
0 0 1 0.0571
-1 1 -1 0.0406
1 -1 -1 0.0550
0 1 0 0.0102
0 -1 0 0.0093

_exptl_crystal_recrystallization_method 'used as received'
_exptl_crystal_size_max          0.128
_exptl_crystal_size_mid          0.084
_exptl_crystal_size_min          0.02
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.9998 1.0079 -0.0024 -0.0292 0.0475 0.1576
0.9998 -1.0079 0.0024 0.0292 -0.0475 -0.1576
-0.0014 -0.0022 0.9993 0.0769 -0.1242 0.0514
-0.9984 1.0101 -1.0017 -0.1061 0.1717 0.1062
1.0012 -1.0057 -0.9969 -0.0477 0.0768 -0.2091
0.0006 1.0006 0.0002 0.0482 0.0409 0.0265
-0.0006 -1.0006 -0.0002 -0.0482 -0.0409 -0.0265

_exptl_special_details           
;
Data was collected using a Rigaku Synergy S Diffractometer diffractometer equipped 
with an Oxford 800 low-temperature apparatus.  A suitable 
crystal was chosen and mounted on a nylon loop using Paratone oil.  Data  were 
measured based on the Pre-Experiment plugin of CrysAlisPro software.  Cell 
parameters were retrieved using CrysAlisPro software and data reduction was 
performed using the intergration software inside the CrysAlisPro which 
corrects for Lp.  The structure was solved by the direct method using the 
SHELXT program and refined by least squares method on F2, SHELXL,
 incorporated in OLEX2. 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_av_unetI/netI     0.0453
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7766
_diffrn_reflns_point_group_measured_fraction_full 0.928
_diffrn_reflns_point_group_measured_fraction_max 0.899
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.865
_diffrn_reflns_theta_min         3.928
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.97(13)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -70.00 -44.00   0.50    1.05    --  -47.59  93.00 -83.00   52
  2  ω    -24.00  25.00   0.50    1.05    --  -47.59  93.00 -83.00   98
  3  ω      3.00  61.00   0.50    1.05    --   47.59 -93.00 164.00  116
  4  ω    -73.00 -48.00   0.50    4.20    --  -91.75  93.00 -83.00   50
  5  ω     64.00 101.00   0.50    4.20    --  113.25 -93.00 164.00   74
  6  ω    107.00 175.00   0.50    4.20    --  113.25  93.00 -83.00  136
  7  ω    -45.00  24.00   0.50    1.05    --  -47.59  37.00  30.00  138
  8  ω    -30.00  25.00   0.50    1.05    --  -47.59  19.00 -90.00  110
  9  ω    -27.00  -2.00   0.50    1.05    --   47.59 -19.00 150.00   50
 10  ω   -136.00-110.00   0.50    4.20    --  -91.75 -45.00-180.00   52
 11  ω   -155.00-106.00   0.50    4.20    --  -91.75 -93.00 164.00   98
 12  ω    -53.00 -28.00   0.50    4.20    --  -91.75  45.00  90.00   50
 13  ω    127.00 160.00   0.50    4.20    --  113.25  15.00-120.00   66
 14  ω     42.00  67.00   0.50    4.20    --  113.25 -61.00 150.00   50
 15  ω     42.00  68.00   0.50    4.20    --  113.25 -61.00  30.00   52
 16  ω     45.00  89.00   0.50    4.20    --  113.25 -77.00-150.00   88
 17  ω     43.00  93.00   0.50    4.20    --  113.25 -77.00 -60.00  100
 18  ω    122.00 178.00   0.50    4.20    --  113.25  77.00-120.00  112
 19  ω     47.00  85.00   0.50    4.20    --  113.25 -77.00-120.00   76
 20  ω    113.00 140.00   0.50    4.20    --  113.25  61.00 -30.00   54
 21  ω     42.00  68.00   0.50    4.20    --  113.25 -61.00  60.00   52
 22  ω    103.00 159.00   0.50    4.20    --  113.25  45.00  60.00  112
 23  ω    153.00 178.00   0.50    4.20    --  113.25 125.00 -30.00   50
 24  ω     44.00  69.00   0.50    4.20    --  113.25 -61.00-120.00   50
 25  ω     44.00  70.00   0.50    4.20    --  113.25 -94.00-150.00   52
 26  ω     79.00 104.00   0.50    4.20    --  113.25 -94.00-150.00   50
 27  ω    107.00 136.00   0.50    4.20    --  113.25 125.00 -30.00   58
 28  ω    147.00 172.00   0.50    4.20    --  113.25  61.00 -30.00   50
 29  ω     42.00  67.00   0.50    4.20    --  113.25 -61.00-150.00   50
 30  ω     43.00  68.00   0.50    4.20    --  113.25 -61.00   0.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0774947000
_diffrn_orient_matrix_UB_12      0.0480998000
_diffrn_orient_matrix_UB_13      0.0771653000
_diffrn_orient_matrix_UB_21      -0.0059543000
_diffrn_orient_matrix_UB_22      0.0408765000
_diffrn_orient_matrix_UB_23      -0.1242463000
_diffrn_orient_matrix_UB_31      -0.1310524000
_diffrn_orient_matrix_UB_32      0.0265272000
_diffrn_orient_matrix_UB_33      0.0513495000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           1
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.721
_reflns_Friedel_fraction_full    0.847
_reflns_Friedel_fraction_max     0.803
_reflns_number_gt                2081
_reflns_number_total             2223
_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       'CrysAlisPro 1.171.43.136a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 44.113a 64-bit (release 02-06-2025))'
_computing_data_reduction        'CrysAlisPro 1.171.43.136a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.361
_refine_diff_density_min         -0.283
_refine_diff_density_rms         0.071
_refine_ls_abs_structure_details 
;
 Flack x determined using 802 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.01(19)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         2223
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0426
_refine_ls_restrained_S_all      1.061
_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)+(0.0597P)²+2.1844P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1077
_refine_ls_wR_factor_ref         0.1097
_refine_special_details          
;
The structure was refined by Least Squares SHELXL incorporated 
in Olex2 software program. All non-hydrogen atoms were refined anisotropically. 
Hydrogen atom positions were calculated geometrically and refined using the 
riding model, except for the hydrogen atom on the non-carbon atom(s) which were found 
by difference Fourier methods and refined isotropically when data permits.
;
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   difmap
_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
C1 C 0.4723(3) 0.33945(16) 0.5726(4) 0.0174(7) Uani 1 1 d . . . . .
N1 N 0.4187(3) 0.36118(13) 0.6792(3) 0.0188(6) Uani 1 1 d . . . . .
O1 O 0.3945(3) 0.42051(12) 0.6694(3) 0.0242(6) Uani 1 1 d . . . . .
H1 H 0.374(6) 0.426(2) 0.758(7) 0.034(14) Uiso 1 1 d . . . . .
C2 C 0.5053(3) 0.37407(15) 0.4513(4) 0.0158(6) Uani 1 1 d . . . . .
N2 N 0.4160(3) 0.40781(14) 0.3867(3) 0.0176(6) Uani 1 1 d . . . . .
H2 H 0.319(5) 0.411(2) 0.408(5) 0.023(11) Uiso 1 1 d . . . . .
O2 O 0.6245(3) 0.45808(12) 0.0642(3) 0.0241(6) Uani 1 1 d . . . . .
C3 C 0.6225(3) 0.38097(15) 0.3811(4) 0.0166(6) Uani 1 1 d . . . . .
N3 N 0.4647(3) 0.43613(13) 0.2792(3) 0.0179(6) Uani 1 1 d . . . . .
O3 O 0.7875(3) 0.45803(14) 0.2065(3) 0.0318(7) Uani 1 1 d . . . . .
C4 C 0.5894(3) 0.41975(14) 0.2748(4) 0.0163(7) Uani 1 1 d . . . . .
N4 N 0.6739(3) 0.44691(13) 0.1746(3) 0.0200(6) Uani 1 1 d . . . . .
O4 O 0.8217(3) 0.34255(16) 0.3166(3) 0.0321(7) Uani 1 1 d . . . . .
C5 C 0.5064(3) 0.27633(15) 0.5792(3) 0.0158(6) Uani 1 1 d . . . . .
N5 N 0.7437(3) 0.35034(13) 0.4092(3) 0.0179(6) Uani 1 1 d . . . . .
O5 O 0.7604(3) 0.33290(12) 0.5252(3) 0.0210(5) Uani 1 1 d . . . . .
N6 N 0.5135(3) 0.24493(13) 0.6927(3) 0.0173(6) Uani 1 1 d . . . . .
H6 H 0.500(6) 0.254(3) 0.769(8) 0.036(14) Uiso 1 1 d . . . . .
N7 N 0.5529(3) 0.18963(13) 0.6629(3) 0.0195(6) Uani 1 1 d . . . . .
N8 N 0.5693(3) 0.18802(13) 0.5334(3) 0.0180(6) Uani 1 1 d . . . . .
N9 N 0.5405(3) 0.24161(14) 0.4776(3) 0.0182(6) Uani 1 1 d . . . . .
O1W O 0.1535(2) 0.42524(13) 0.4349(3) 0.0185(5) Uani 1 1 d . . . . .
H1WA H 0.120(5) 0.390(3) 0.449(6) 0.030(13) Uiso 1 1 d . . . . .
H1WB H 0.141(5) 0.454(3) 0.468(7) 0.032(15) 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
C1 N1 1.286(5) . ?
C1 C2 1.473(5) . ?
C1 C5 1.463(5) . ?
N1 O1 1.361(4) . ?
O1 H1 0.91(7) . ?
C2 N2 1.343(5) . ?
C2 C3 1.384(5) . ?
N2 H2 1.01(5) . ?
N2 N3 1.338(4) . ?
O2 N4 1.231(4) . ?
C3 C4 1.410(5) . ?
C3 N5 1.434(4) . ?
N3 C4 1.315(4) . ?
O3 N4 1.217(4) . ?
C4 N4 1.448(4) . ?
O4 N5 1.225(4) . ?
C5 N6 1.333(5) . ?
C5 N9 1.322(5) . ?
N5 O5 1.230(4) . ?
N6 H6 0.80(8) . ?
N6 N7 1.340(4) . ?
N7 N8 1.298(5) . ?
N8 N9 1.359(4) . ?
O1W H1WA 0.88(6) . ?
O1W H1WB 0.74(7) . ?

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
N1 C1 C2 124.6(3) . . ?
N1 C1 C5 115.6(3) . . ?
C5 C1 C2 119.8(3) . . ?
C1 N1 O1 113.0(3) . . ?
N1 O1 H1 95(3) . . ?
N2 C2 C1 122.5(3) . . ?
N2 C2 C3 105.7(3) . . ?
C3 C2 C1 131.8(3) . . ?
C2 N2 H2 126(3) . . ?
N3 N2 C2 113.8(3) . . ?
N3 N2 H2 120(3) . . ?
C2 C3 C4 104.2(3) . . ?
C2 C3 N5 125.4(3) . . ?
C4 C3 N5 130.3(3) . . ?
C4 N3 N2 104.2(3) . . ?
C3 C4 N4 129.6(3) . . ?
N3 C4 C3 112.1(3) . . ?
N3 C4 N4 118.0(3) . . ?
O2 N4 C4 117.4(3) . . ?
O3 N4 O2 125.0(3) . . ?
O3 N4 C4 117.6(3) . . ?
N6 C5 C1 124.4(3) . . ?
N9 C5 C1 126.9(3) . . ?
N9 C5 N6 108.6(3) . . ?
O4 N5 C3 118.2(3) . . ?
O4 N5 O5 124.8(3) . . ?
O5 N5 C3 117.0(3) . . ?
C5 N6 H6 131(4) . . ?
C5 N6 N7 108.8(3) . . ?
N7 N6 H6 120(4) . . ?
N8 N7 N6 106.4(3) . . ?
N7 N8 N9 110.7(3) . . ?
C5 N9 N8 105.6(3) . . ?
H1WA O1W H1WB 132(6) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1 H1 O1W 0.91(7) 1.78(7) 2.685(4) 172(5) 8_545 yes
N2 H2 O1W 1.01(5) 1.72(5) 2.725(4) 172(4) . yes
N6 H6 N9 0.80(8) 2.11(8) 2.899(4) 167(6) 6_655 yes
O1W H1WA N8 0.88(6) 2.01(6) 2.860(4) 163(6) 3_455 yes
O1W H1WB O2 0.74(7) 2.20(7) 2.938(4) 175(6) 7_455 yes

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
C1 C2 N2 N3 179.7(3) . . . . ?
C1 C2 C3 C4 -179.9(4) . . . . ?
C1 C2 C3 N5 4.6(6) . . . . ?
C1 C5 N6 N7 -177.2(3) . . . . ?
C1 C5 N9 N8 177.0(3) . . . . ?
N1 C1 C2 N2 -53.8(5) . . . . ?
N1 C1 C2 C3 125.3(4) . . . . ?
N1 C1 C5 N6 -15.6(5) . . . . ?
N1 C1 C5 N9 167.4(3) . . . . ?
C2 C1 N1 O1 0.1(5) . . . . ?
C2 C1 C5 N6 161.7(3) . . . . ?
C2 C1 C5 N9 -15.3(5) . . . . ?
C2 N2 N3 C4 0.1(4) . . . . ?
C2 C3 C4 N3 0.8(4) . . . . ?
C2 C3 C4 N4 174.4(3) . . . . ?
C2 C3 N5 O4 153.1(4) . . . . ?
C2 C3 N5 O5 -25.7(5) . . . . ?
N2 C2 C3 C4 -0.6(4) . . . . ?
N2 C2 C3 N5 -176.1(3) . . . . ?
N2 N3 C4 C3 -0.6(4) . . . . ?
N2 N3 C4 N4 -175.0(3) . . . . ?
C3 C2 N2 N3 0.3(4) . . . . ?
C3 C4 N4 O2 150.6(4) . . . . ?
C3 C4 N4 O3 -30.8(5) . . . . ?
N3 C4 N4 O2 -36.0(4) . . . . ?
N3 C4 N4 O3 142.5(3) . . . . ?
C4 C3 N5 O4 -21.2(5) . . . . ?
C4 C3 N5 O5 160.0(4) . . . . ?
C5 C1 N1 O1 177.3(3) . . . . ?
C5 C1 C2 N2 129.1(4) . . . . ?
C5 C1 C2 C3 -51.7(5) . . . . ?
C5 N6 N7 N8 0.0(4) . . . . ?
N5 C3 C4 N3 176.0(3) . . . . ?
N5 C3 C4 N4 -10.4(6) . . . . ?
N6 C5 N9 N8 -0.3(4) . . . . ?
N6 N7 N8 N9 -0.3(4) . . . . ?
N7 N8 N9 C5 0.4(4) . . . . ?
N9 C5 N6 N7 0.2(4) . . . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a nylon loop with paratone oil'
_olex2_submission_original_sample_id TVK-1535
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.653
_oxdiff_exptl_absorpt_empirical_full_min 0.587
_vrf_PLAT417_js625b              
;
PROBLEM: Short Inter D-H..H-D       H1       ..H1WA     .       2.07 Ang.  
RESPONSE: Occasionally we see this in our small molecules of this type.  The hydrogen atoms 
were located and refined isotropically and we see no alternative positons for these.
;
