# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_js323b2
_database_code_depnum_ccdc_archive 'CCDC 2253474'
loop_
_audit_author_name
_audit_author_address
'Dr. Richard J. Staples'
;Michigan State University
United States of America
;
_audit_update_record             
;
2023-04-03 deposited with the CCDC.	2023-08-30 downloaded from the CCDC.
;
_audit_creation_date             2023-03-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
staples@chemistry.msu.edu
''
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C3 H N7 O8'
_chemical_formula_sum            'C3 H N7 O8'
_chemical_formula_weight         263.11
_chemical_melting_point          373
_chemical_oxdiff_formula         C3HN7O8
_chemical_oxdiff_usercomment     SOHAN-480
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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   6.5694(2)
_cell_length_b                   20.2409(5)
_cell_length_c                   6.5938(2)
_cell_angle_alpha                90
_cell_angle_beta                 94.206(2)
_cell_angle_gamma                90
_cell_volume                     874.42(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5504
_cell_measurement_temperature    100.0(3)
_cell_measurement_theta_max      79.7330
_cell_measurement_theta_min      6.7410
_shelx_estimated_absorpt_T_max   0.965
_shelx_estimated_absorpt_T_min   0.673
_exptl_absorpt_coefficient_mu    1.790
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.703
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.86a (Rigaku Oxford Diffraction, 2023)
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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.999
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             528
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.1282
0 0 1 0.1060
1 -1 0 0.0175
-1 -1 0 0.0114
0 1 0 0.0101
0 -1 0 0.0323
-1 0 0 0.0074
1 0 0 0.0122
2 9 2 0.0473

_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: MeOH'
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.04
_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
-0.0005 0.0015 -0.9999 -0.2216 -0.0074 -0.0755
0.0005 -0.0015 0.9999 0.2216 0.0074 0.0755
1.0000 -0.9992 -0.0007 -0.0197 0.2297 0.0889
-1.0000 -1.0002 0.0003 0.0547 -0.1330 -0.2011
0.0000 0.9997 0.0002 -0.0175 -0.0484 0.0561
-0.0000 -0.9997 -0.0002 0.0175 0.0484 -0.0561
-1.0000 -0.0005 0.0005 0.0372 -0.1814 -0.1450
1.0000 0.0005 -0.0005 -0.0372 0.1814 0.1450
2.0011 8.9953 2.0003 0.2116 -0.0578 0.9457

_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  ?
_diffrn_reflns_av_unetI/netI     0.0562
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            7932
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.468
_diffrn_reflns_theta_min         4.369
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(3)
_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 0.981
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    119.00 172.00   0.50    1.20    --  113.25  61.00-150.00  106
  2  ω    114.00 143.00   0.50    1.20    --  113.25  61.00  30.00   58
  3  ω    147.00 173.00   0.50    1.20    --  113.25  61.00  30.00   52
  4  ω    110.00 178.00   0.50    1.20    --  113.25  77.00  60.00  136
  5  ω    104.00 152.00   0.50    1.20    --  113.25  45.00  90.00   96
  6  ω    100.00 158.00   0.50    1.20    --  113.25  56.00 141.00  116
  7  ω     34.00  60.00   0.50    0.30    --   47.10  56.00 141.00   52
  8  ω     78.00 105.00   0.50    0.30    --   47.10  56.00 141.00   54
  9  ω    115.00 174.00   0.50    1.20    --  113.25  15.00 -60.00  118
 10  ω     58.00  84.00   0.50    1.20    --  113.25 -77.00  30.00   52
 11  ω     55.00  94.00   0.50    1.20    --  113.25 -77.00  90.00   78
 12  ω     42.00  68.00   0.50    1.20    --  113.25 -77.00   0.00   52
 13  ω     42.00  87.00   0.50    1.20    --  113.25 -77.00  60.00   90
 14  ω     45.00  86.00   0.50    1.20    --  113.25 -77.00 -60.00   82
 15  ω     52.00  83.00   0.50    1.20    --  113.25 -77.00 -90.00   62
 16  ω     49.00  87.00   0.50    1.20    --  113.25 -77.00-150.00   76
 17  ω     43.00  68.00   0.50    1.20    --  113.25 -77.00-120.00   50
 18  ω     42.00  67.00   0.50    1.20    --  113.25 -61.00 -60.00   50
 19  ω     43.00  68.00   0.50    1.20    --  113.25 -61.00 -30.00   50
 20  ω     42.00  68.00   0.50    1.20    --  113.25 -61.00   0.00   52
 21  ω     42.00  67.00   0.50    1.20    --  113.25 -61.00  30.00   50
 22  ω     42.00  67.00   0.50    1.20    --  113.25 -61.00  90.00   50
 23  ω     43.00  69.00   0.50    1.20    --  113.25 -61.00 120.00   52
 24  ω     42.00  67.00   0.50    1.20    --  113.25 -61.00 150.00   50
 25  ω     -3.00  61.00   0.50    0.30    --   47.10 -56.00  -1.00  128
 26  ω     47.00  79.00   0.50    1.20    --  113.25-125.00 -60.00   64
 27  ω     83.00 108.00   0.50    1.20    --  113.25-125.00 -60.00   50
 28  ω     53.00  79.00   0.50    1.20    --  113.25-125.00   0.00   52
 29  ω     46.00  95.00   0.50    1.20    --  113.25-125.00  30.00   98
 30  ω     82.00 108.00   0.50    1.20    --  113.25-125.00   0.00   52
 31  ω     50.00  88.00   0.50    0.30    --   47.10-125.00-150.00   76
 32  ω    -39.00  -1.00   0.50    0.30    --  -47.10  19.00 -60.00   76
 33  ω    -47.00  25.00   0.50    0.30    --  -47.10  56.00 141.00  144
 34  ω    -58.00 -33.00   0.50    1.20    --  -91.75  56.00 141.00   50
 35  ω   -135.00-108.00   0.50    1.20    --  -91.75 -94.00 120.00   54
 36  ω   -142.00-116.00   0.50    1.20    --  -91.75 -56.00  -1.00   52
 37  ω   -118.00 -32.00   0.50    0.30    --  -47.10 -56.00  -1.00  172
;
_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      -0.0370503914
_diffrn_orient_matrix_UB_12      -0.0175215597
_diffrn_orient_matrix_UB_13      0.2216392098
_diffrn_orient_matrix_UB_21      0.1813860080
_diffrn_orient_matrix_UB_22      -0.0483769306
_diffrn_orient_matrix_UB_23      0.0072028735
_diffrn_orient_matrix_UB_31      0.1450087082
_diffrn_orient_matrix_UB_32      0.0560815522
_diffrn_orient_matrix_UB_33      0.0755007122
_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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7045
_reflns_number_total             7932
_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.86a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.86a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.86a (Rigaku OD, 2023)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.377
_refine_diff_density_min         -0.309
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         7932
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0382
_refine_ls_restrained_S_all      1.069
_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)+(0.0468P)²+0.1712P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1036
_refine_ls_wR_factor_ref         0.1071
_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    
;
1. Twinned data refinement
 Scales: 0.699(5)
 0.301(5)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3.a 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
O1 O 1.05309(19) 0.34341(6) 0.8512(2) 0.0259(3) Uani 1 1 d . . . . .
O2 O 1.0855(2) 0.45027(7) 0.8201(2) 0.0291(3) Uani 1 1 d . . . . .
O3 O 0.7565(2) 0.48824(6) 0.5301(2) 0.0263(3) Uani 1 1 d . . . . .
O4 O 0.6265(2) 0.50886(6) 0.8192(2) 0.0265(3) Uani 1 1 d . . . . .
O5 O 0.7709(2) 0.40823(7) 1.1218(2) 0.0243(3) Uani 1 1 d . . . . .
O6 O 0.49727(19) 0.36729(6) 0.9604(2) 0.0223(3) Uani 1 1 d . . . . .
O7 O 0.14213(19) 0.34720(7) 0.3186(2) 0.0260(3) Uani 1 1 d . . . . .
O8 O 0.26867(19) 0.26115(6) 0.1759(2) 0.0232(3) Uani 1 1 d . . . . .
N1 N 0.6898(2) 0.35893(7) 0.6126(2) 0.0167(3) Uani 1 1 d . . . . .
N2 N 0.4950(2) 0.36932(7) 0.5307(2) 0.0182(3) Uani 1 1 d . . . . .
N3 N 0.6358(2) 0.27788(7) 0.3961(2) 0.0189(3) Uani 1 1 d . . . . .
N4 N 0.9913(2) 0.39908(8) 0.8144(2) 0.0201(3) Uani 1 1 d . . . . .
N5 N 0.7080(2) 0.47472(7) 0.6985(2) 0.0195(3) Uani 1 1 d . . . . .
N6 N 0.6658(2) 0.39150(7) 0.9711(2) 0.0181(3) Uani 1 1 d . . . . .
N7 N 0.2806(2) 0.30878(7) 0.2899(2) 0.0191(3) Uani 1 1 d . . . . .
C1 C 0.7700(3) 0.30337(8) 0.5299(3) 0.0179(4) Uani 1 1 d . . . . .
H1 H 0.902452 0.286099 0.564472 0.022 Uiso 1 1 calc R U . . .
C2 C 0.4756(2) 0.31963(8) 0.4059(3) 0.0172(4) Uani 1 1 d . . . . .
C3 C 0.7610(2) 0.40344(8) 0.7662(3) 0.0167(4) 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
O1 N4 1.216(2) . ?
O2 N4 1.206(2) . ?
O3 N5 1.208(2) . ?
O4 N5 1.209(2) . ?
O5 N6 1.216(2) . ?
O6 N6 1.208(2) . ?
O7 N7 1.222(2) . ?
O8 N7 1.222(2) . ?
N1 N2 1.368(2) . ?
N1 C1 1.372(2) . ?
N1 C3 1.410(2) . ?
N2 C2 1.300(2) . ?
N3 C1 1.307(2) . ?
N3 C2 1.355(2) . ?
N4 C3 1.526(2) . ?
N5 C3 1.543(2) . ?
N6 C3 1.548(2) . ?
N7 C2 1.459(2) . ?
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
N2 N1 C1 110.15(14) . . ?
N2 N1 C3 115.88(13) . . ?
C1 N1 C3 133.86(14) . . ?
C2 N2 N1 100.16(13) . . ?
C1 N3 C2 102.09(14) . . ?
O1 N4 C3 113.97(14) . . ?
O2 N4 O1 128.83(16) . . ?
O2 N4 C3 117.11(15) . . ?
O3 N5 O4 129.42(15) . . ?
O3 N5 C3 114.13(14) . . ?
O4 N5 C3 116.45(14) . . ?
O5 N6 C3 115.37(14) . . ?
O6 N6 O5 128.57(16) . . ?
O6 N6 C3 116.05(14) . . ?
O7 N7 C2 117.27(15) . . ?
O8 N7 O7 125.60(14) . . ?
O8 N7 C2 117.11(14) . . ?
N1 C1 H1 125.3 . . ?
N3 C1 N1 109.42(14) . . ?
N3 C1 H1 125.3 . . ?
N2 C2 N3 118.18(15) . . ?
N2 C2 N7 119.33(15) . . ?
N3 C2 N7 122.42(16) . . ?
N1 C3 N4 112.59(14) . . ?
N1 C3 N5 109.50(14) . . ?
N1 C3 N6 113.18(13) . . ?
N4 C3 N5 108.26(12) . . ?
N4 C3 N6 105.49(13) . . ?
N5 C3 N6 107.56(13) . . ?

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
O1 N4 C3 N1 -52.2(2) . . . . ?
O1 N4 C3 N5 -173.43(15) . . . . ?
O1 N4 C3 N6 71.66(17) . . . . ?
O2 N4 C3 N1 130.99(17) . . . . ?
O2 N4 C3 N5 9.8(2) . . . . ?
O2 N4 C3 N6 -105.12(17) . . . . ?
O3 N5 C3 N1 -49.74(18) . . . . ?
O3 N5 C3 N4 73.36(17) . . . . ?
O3 N5 C3 N6 -173.11(13) . . . . ?
O4 N5 C3 N1 130.71(15) . . . . ?
O4 N5 C3 N4 -106.19(16) . . . . ?
O4 N5 C3 N6 7.35(19) . . . . ?
O5 N6 C3 N1 152.27(14) . . . . ?
O5 N6 C3 N4 28.75(17) . . . . ?
O5 N6 C3 N5 -86.64(16) . . . . ?
O6 N6 C3 N1 -28.2(2) . . . . ?
O6 N6 C3 N4 -151.68(14) . . . . ?
O6 N6 C3 N5 92.93(16) . . . . ?
O7 N7 C2 N2 -0.9(2) . . . . ?
O7 N7 C2 N3 175.82(16) . . . . ?
O8 N7 C2 N2 -179.34(16) . . . . ?
O8 N7 C2 N3 -2.6(2) . . . . ?
N1 N2 C2 N3 -0.2(2) . . . . ?
N1 N2 C2 N7 176.71(14) . . . . ?
N2 N1 C1 N3 0.8(2) . . . . ?
N2 N1 C3 N4 -166.59(14) . . . . ?
N2 N1 C3 N5 -46.09(19) . . . . ?
N2 N1 C3 N6 73.89(18) . . . . ?
C1 N1 N2 C2 -0.35(18) . . . . ?
C1 N1 C3 N4 17.5(3) . . . . ?
C1 N1 C3 N5 138.04(18) . . . . ?
C1 N1 C3 N6 -102.0(2) . . . . ?
C1 N3 C2 N2 0.6(2) . . . . ?
C1 N3 C2 N7 -176.15(16) . . . . ?
C2 N3 C1 N1 -0.80(19) . . . . ?
C3 N1 N2 C2 -177.18(15) . . . . ?
C3 N1 C1 N3 176.82(18) . . . . ?

_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 SOHAN-480
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.445
_oxdiff_exptl_absorpt_empirical_full_min 0.740
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.699(5)
2 0.301(5)

_vrf_PLAT430_js323b2             
;
PROBLEM: Short Inter D...A Contact O1 ..O8 . 2.84 Ang.
RESPONSE: We have seen this in some related complexes where the molecules are small
 and pack very densely.
;
####################################################################### 
# 
# 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_js323e
_database_code_depnum_ccdc_archive 'CCDC 2255083'
loop_
_audit_author_name
_audit_author_address
'Dr. Richard J. Staples'
;Michigan State University
United States of America
;
_audit_update_record             
;
2023-04-10 deposited with the CCDC.	2023-08-30 downloaded from the CCDC.
;
_audit_creation_date             2023-03-31
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
''
staples@chemistry.msu.edu
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C3 H N6 O6, H5 N2'
_chemical_formula_sum            'C3 H6 N8 O6'
_chemical_formula_weight         250.16
_chemical_melting_point          401
_chemical_oxdiff_formula         C2N2H3O2
_chemical_oxdiff_usercomment     SOHAN-480-Hz
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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   6.46056(13)
_cell_length_b                   14.9402(3)
_cell_length_c                   9.66552(18)
_cell_angle_alpha                90
_cell_angle_beta                 100.0185(19)
_cell_angle_gamma                90
_cell_volume                     918.71(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4582
_cell_measurement_temperature    99.9(3)
_cell_measurement_theta_max      79.8740
_cell_measurement_theta_min      5.4810
_shelx_estimated_absorpt_T_max   0.940
_shelx_estimated_absorpt_T_min   0.833
_exptl_absorpt_coefficient_mu    1.516
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.742
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.88a (Rigaku Oxford Diffraction, 2023)
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    1.809
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             512
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 -1 0.0568
0 -1 1 0.0568
-1 0 0 0.0204
1 0 0 0.0204
0 0 -1 0.0583
0 0 1 0.0443
-1 -8 -3 0.0290
1 7 4 0.0277

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Methanol'
_exptl_crystal_size_max          0.125
_exptl_crystal_size_mid          0.084
_exptl_crystal_size_min          0.041
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
0.0000 1.0000 -1.0000 0.0029 -0.1212 0.1488
-0.0000 -1.0000 1.0000 -0.0029 0.1212 -0.1488
-1.0000 0.0000 -0.0000 -0.1587 0.1149 0.1424
1.0000 -0.0000 0.0000 0.1587 -0.1149 -0.1424
0.0000 -0.0000 -1.0000 0.0612 -0.0362 0.1453
-0.0000 0.0000 1.0000 -0.0612 0.0362 -0.1453
-0.7401 -8.3995 -2.7040 0.5376 0.7013 0.4682
1.1125 7.0540 3.6286 -0.4566 -0.5962 -0.6603

_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  0.0324
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6794
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.244
_diffrn_reflns_theta_min         5.511
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.9(3)
_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 0.969
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     47.00  73.00   0.50    0.24    --   47.10  37.00 -60.00   52
  2  ω     88.00 118.00   0.50    0.24    --   47.10  37.00 -60.00   60
  3  ω    106.00 167.00   0.50    0.96    --  113.25  61.00 -30.00  122
  4  ω    110.00 172.00   0.50    0.96    --  113.25  61.00   0.00  124
  5  ω    146.00 174.00   0.50    0.96    --  113.25  15.00  90.00   56
  6  ω    100.00 130.00   0.50    0.96    --  113.25  15.00  90.00   60
  7  ω     42.00  67.00   0.50    0.96    --  113.25 -61.00  30.00   50
  8  ω     64.00  89.00   0.50    0.96    --  113.25 -77.00  90.00   50
  9  ω     45.00  90.00   0.50    0.96    --  113.25 -77.00  60.00   90
 10  ω     42.00  67.00   0.50    0.96    --  113.25 -61.00  60.00   50
 11  ω     42.00  67.00   0.50    0.96    --  113.25 -61.00 -30.00   50
 12  ω     42.00  67.00   0.50    0.96    --  113.25 -61.00   0.00   50
 13  ω     42.00  67.00   0.50    0.96    --  113.25 -61.00 150.00   50
 14  ω     95.00 141.00   0.50    0.96    --  113.25 130.00  91.00   92
 15  ω    123.00 150.00   0.50    0.96    --  113.25 139.00 -94.00   54
 16  ω     54.00  91.00   0.50    0.96    --  113.25 -77.00 -90.00   74
 17  ω     42.00  67.00   0.50    0.96    --  113.25 -94.00-150.00   50
 18  ω     92.00 118.00   0.50    0.96    --  113.25-139.00-155.00   52
 19  ω     45.00 100.00   0.50    0.24    --   47.10-139.00-155.00  110
 20  ω     44.00  70.00   0.50    0.96    --  113.25-125.00 -60.00   52
 21  ω     77.00 106.00   0.50    0.96    --  113.25-125.00 -60.00   58
 22  ω     72.00 104.00   0.50    0.96    --  113.25 -94.00-150.00   64
 23  ω     74.00 104.00   0.50    0.96    --  113.25 -97.00 -29.86   60
 24  ω     54.00  79.00   0.50    0.96    --  113.25-130.00  19.00   50
 25  ω     58.00  84.00   0.50    0.96    --  113.25-125.00  60.00   52
 26  ω     43.00  68.00   0.50    0.24    --   47.10-130.00  19.00   50
 27  ω    -36.00  28.00   0.50    0.24    --  -47.10  19.00-120.00  128
 28  ω    -83.00 -48.00   0.50    0.24    --  -47.10 139.00 -94.00   70
 29  ω    -73.00 -36.00   0.50    0.24    --  -47.10 -37.00 -90.00   74
 30  ω   -120.00 -90.00   0.50    0.24    --  -47.10 -37.00 -90.00   60
 31  ω   -162.00-114.00   0.50    0.96    --  -91.75 -77.00 120.00   96
 32  ω   -134.00-104.00   0.50    0.96    --  -91.75-130.00  19.00   60
 33  ω   -109.00 -84.00   0.50    0.24    --  -47.10-130.00  19.00   50
 34  ω   -117.00 -92.00   0.50    0.24    --  -47.10-139.00-155.00   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      0.1587341000
_diffrn_orient_matrix_UB_12      -0.0582838000
_diffrn_orient_matrix_UB_13      -0.0612020000
_diffrn_orient_matrix_UB_21      -0.1149385000
_diffrn_orient_matrix_UB_22      -0.0850250000
_diffrn_orient_matrix_UB_23      0.0362241000
_diffrn_orient_matrix_UB_31      -0.1423573000
_diffrn_orient_matrix_UB_32      0.0035675000
_diffrn_orient_matrix_UB_33      -0.1452751000
_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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1760
_reflns_number_total             1949
_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 1.171.42.88a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.88a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.88a (Rigaku OD, 2023)'
_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         0.274
_refine_diff_density_min         -0.299
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         1949
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0336
_refine_ls_restrained_S_all      1.099
_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)+(0.0502P)²+0.2707P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0895
_refine_ls_wR_factor_ref         0.0920
_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    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1)
;
_atom_sites_solution_hydrogens   mixed
_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
O1 O 1.09648(15) 0.11541(7) 0.65598(10) 0.0190(2) Uani 1 1 d . . . . .
O2 O 1.04211(15) 0.23222(7) 0.77911(10) 0.0187(2) Uani 1 1 d . . . . .
O3 O 0.18582(16) 0.44090(7) 0.47803(10) 0.0191(2) Uani 1 1 d . . . . .
O4 O 0.28037(16) 0.31453(7) 0.58271(10) 0.0188(2) Uani 1 1 d . . . . .
O5 O 0.43410(15) 0.49890(6) 0.30870(11) 0.0189(2) Uani 1 1 d . . . . .
O6 O 0.69021(16) 0.40876(7) 0.28392(11) 0.0217(2) Uani 1 1 d . . . . .
N1 N 0.59463(17) 0.28831(8) 0.45534(11) 0.0148(2) Uani 1 1 d . . . . .
N2 N 0.74808(18) 0.29084(8) 0.57141(12) 0.0155(2) Uani 1 1 d . . . . .
N3 N 0.74691(18) 0.15673(8) 0.45930(12) 0.0169(2) Uani 1 1 d . . . . .
N4 N 1.00231(17) 0.18441(8) 0.67508(12) 0.0154(2) Uani 1 1 d . . . . .
N5 N 0.30365(17) 0.37389(8) 0.49602(11) 0.0149(2) Uani 1 1 d . . . . .
N6 N 0.52920(18) 0.42723(7) 0.33411(12) 0.0152(2) Uani 1 1 d . . . . .
C1 C 0.5953(2) 0.20781(9) 0.39140(14) 0.0167(3) Uani 1 1 d . . . . .
H1 H 0.500420 0.190446 0.309391 0.020 Uiso 1 1 calc R U . . .
C2 C 0.8295(2) 0.21112(9) 0.56600(14) 0.0147(3) Uani 1 1 d . . . . .
C6 C 0.4636(2) 0.36237(9) 0.42005(14) 0.0153(3) Uani 1 1 d . . . . .
N7 N -0.00522(19) 0.56413(8) 0.26452(13) 0.0173(3) Uani 1 1 d . . . . .
H7A H 0.092(4) 0.5199(16) 0.274(2) 0.037(6) Uiso 1 1 d . . . . .
H7B H 0.074(4) 0.6173(17) 0.278(2) 0.042(6) Uiso 1 1 d . . . . .
H7C H -0.073(5) 0.5558(18) 0.342(3) 0.057(7) Uiso 1 1 d . . . . .
N8 N -0.1653(2) 0.56966(9) 0.14079(13) 0.0214(3) Uani 1 1 d . . . . .
H8A H -0.102(4) 0.5723(15) 0.066(3) 0.042(6) Uiso 1 1 d . . . . .
H8B H -0.232(4) 0.5131(16) 0.134(2) 0.042(6) 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
O1 N4 1.2272(15) . ?
O2 N4 1.2237(15) . ?
O3 N5 1.2513(15) . ?
O4 N5 1.2471(15) . ?
O5 N6 1.2377(15) . ?
O6 N6 1.2526(15) . ?
N1 N2 1.3624(16) . ?
N1 C1 1.3524(18) . ?
N1 C6 1.3989(17) . ?
N2 C2 1.3067(17) . ?
N3 C1 1.3224(18) . ?
N3 C2 1.3480(17) . ?
N4 C2 1.4519(17) . ?
N5 C6 1.3785(17) . ?
N6 C6 1.3897(17) . ?
C1 H1 0.9500 . ?
N7 H7A 0.91(2) . ?
N7 H7B 0.94(3) . ?
N7 H7C 0.94(3) . ?
N7 N8 1.4412(17) . ?
N8 H8A 0.89(3) . ?
N8 H8B 0.95(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 N1 C6 120.11(11) . . ?
C1 N1 N2 109.95(11) . . ?
C1 N1 C6 129.94(12) . . ?
C2 N2 N1 100.48(11) . . ?
C1 N3 C2 101.07(11) . . ?
O1 N4 C2 117.41(11) . . ?
O2 N4 O1 125.11(11) . . ?
O2 N4 C2 117.48(11) . . ?
O3 N5 C6 121.34(11) . . ?
O4 N5 O3 121.38(11) . . ?
O4 N5 C6 117.27(11) . . ?
O5 N6 O6 122.06(11) . . ?
O5 N6 C6 121.96(11) . . ?
O6 N6 C6 115.99(11) . . ?
N1 C1 H1 124.8 . . ?
N3 C1 N1 110.34(12) . . ?
N3 C1 H1 124.8 . . ?
N2 C2 N3 118.14(12) . . ?
N2 C2 N4 119.04(12) . . ?
N3 C2 N4 122.81(11) . . ?
N5 C6 N1 116.54(11) . . ?
N5 C6 N6 124.48(12) . . ?
N6 C6 N1 117.56(11) . . ?
H7A N7 H7B 105(2) . . ?
H7A N7 H7C 103(2) . . ?
H7B N7 H7C 109(2) . . ?
N8 N7 H7A 120.8(14) . . ?
N8 N7 H7B 111.0(14) . . ?
N8 N7 H7C 107.6(17) . . ?
N7 N8 H8A 108.2(15) . . ?
N7 N8 H8B 105.1(14) . . ?
H8A N8 H8B 104(2) . . ?

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
N7 H7A O1 0.91(2) 2.32(2) 2.9945(16) 130.7(17) 4_465 yes
N7 H7A O3 0.91(2) 2.29(2) 2.8784(16) 122.8(18) . yes
N7 H7A O5 0.91(2) 2.20(2) 2.9607(16) 141.2(19) . yes
N7 H7B O2 0.94(3) 2.40(2) 3.0753(16) 128.2(18) 3_666 yes
N7 H7B N2 0.94(3) 2.18(2) 3.0088(16) 146(2) 3_666 yes
N7 H7C O3 0.94(3) 2.00(3) 2.9274(16) 169(2) 3_566 yes
N7 H7C O4 0.94(3) 2.53(3) 3.0887(16) 118(2) 3_566 yes
N8 H8A O1 0.89(3) 2.24(3) 3.0557(16) 151(2) 2_655 yes
N8 H8B O6 0.95(2) 2.25(2) 3.0021(16) 136.4(19) 1_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
O1 N4 C2 N2 -168.95(12) . . . . ?
O1 N4 C2 N3 11.77(18) . . . . ?
O2 N4 C2 N2 11.36(17) . . . . ?
O2 N4 C2 N3 -167.92(12) . . . . ?
O3 N5 C6 N1 175.76(11) . . . . ?
O3 N5 C6 N6 9.73(19) . . . . ?
O4 N5 C6 N1 -4.70(17) . . . . ?
O4 N5 C6 N6 -170.73(12) . . . . ?
O5 N6 C6 N1 -172.82(11) . . . . ?
O5 N6 C6 N5 -6.9(2) . . . . ?
O6 N6 C6 N1 7.20(17) . . . . ?
O6 N6 C6 N5 173.11(12) . . . . ?
N1 N2 C2 N3 0.14(16) . . . . ?
N1 N2 C2 N4 -179.18(11) . . . . ?
N2 N1 C1 N3 -1.17(15) . . . . ?
N2 N1 C6 N5 -78.01(15) . . . . ?
N2 N1 C6 N6 89.02(15) . . . . ?
C1 N1 N2 C2 0.61(14) . . . . ?
C1 N1 C6 N5 100.92(16) . . . . ?
C1 N1 C6 N6 -92.05(17) . . . . ?
C1 N3 C2 N2 -0.80(16) . . . . ?
C1 N3 C2 N4 178.48(12) . . . . ?
C2 N3 C1 N1 1.13(15) . . . . ?
C6 N1 N2 C2 179.74(11) . . . . ?
C6 N1 C1 N3 179.81(12) . . . . ?

_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 SOHAN-480-HZ
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.573
_oxdiff_exptl_absorpt_empirical_full_min 0.770
_vrf_PLAT430_js323e              
;
PROBLEM: Short Inter D...A Contact  O6       ..N4       .       2.80 Ang.  
RESPONSE: These type of compounds often pack with some short distances, 
in this case we checked and there was no residual electron density to 
suggest a hydrogen atom.
;
