# Electronic Supplementary Material (ESI) for Materials Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# 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_js1020u
_database_code_depnum_ccdc_archive 'CCDC 2100986'
loop_
_audit_author_name
_audit_author_address
'Dr. Richard J Staples'
;Michigan State University
United States of America
;
_audit_update_record             
;
2021-08-02 deposited with the CCDC.	2022-02-22 downloaded from the CCDC.
;
_audit_creation_date             2020-10-26
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.10.11 svn.r5b043f8a for OlexSys, GUI svn.r6175)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
''
staples@chemistry.msu.edu
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C6 H4 N6 O8'
_chemical_formula_sum            'C6 H4 N6 O8'
_chemical_formula_weight         288.15
_chemical_absolute_configuration .
_chemical_melting_point          ?
_chemical_oxdiff_formula         C6H4N6O8
_chemical_oxdiff_usercomment     JS57
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           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   15.9214(2)
_cell_length_b                   6.89576(10)
_cell_length_c                   9.14257(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1003.76(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6791
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.3420
_cell_measurement_theta_min      5.5250
_shelx_estimated_absorpt_T_max   0.913
_shelx_estimated_absorpt_T_min   0.841
_exptl_absorpt_coefficient_mu    1.599
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.859
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
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            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.907
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             584
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
5 -3 -3 0.0310
-7 -3 2 0.0178
-6 2 3 0.0482
6 3 -2 0.0378
10 0 0 0.0322
-1 1 -6 0.0331
-10 0 1 0.0399
-2 -1 6 0.0497
9 -2 1 0.0247

_exptl_crystal_recrystallization_method 'used as received'
_exptl_crystal_size_max          0.112
_exptl_crystal_size_mid          0.087
_exptl_crystal_size_min          0.058
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
5.3063 -3.0320 -3.1230 -0.7377 -0.3045 0.6026
-6.7411 -2.9187 2.2926 -0.4822 -0.2009 -0.8527
-6.3676 2.3857 3.4377 0.6226 0.2567 -0.7392
6.3204 3.1906 -2.0372 0.5473 0.2277 0.8054
10.3220 0.1575 0.2757 -0.2454 0.5901 0.7691
-1.2876 0.9366 -5.7543 0.3291 -0.7968 0.5068
-10.2586 -0.3048 0.6133 0.1976 -0.4743 -0.8579
-2.0611 -0.9874 5.6628 -0.2494 0.6051 -0.7561
8.9590 -2.1865 0.6052 -0.7155 0.4378 0.5444

_exptl_special_details           
;
Data was collected using a Rigaku Synergy S Diffractometer diffractometer equipped 
with an Oxford 800 low-temperature apparatus operating at  100 K.  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. Scaling and absorption corrections were applied using SADABS6 
multi-scan technique, supplied by George Sheldrick.  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  0.0463
_diffrn_reflns_av_unetI/netI     0.0320
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            10587
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.084
_diffrn_reflns_theta_min         5.557
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_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    -79.00 -35.00   0.50    0.14    --  -47.57 -50.00-136.00   88
  2  ω    -42.00 -15.00   0.50    0.58    --  -86.25  37.00 -30.00   54
  3  ω    -79.00 -48.00   0.50    0.14    --  -47.57 125.00 -60.00   62
  4  ω    -76.00 -40.00   0.50    0.58    --  -86.25 170.00  21.00   72
  5  ω    -73.00 -38.00   0.50    0.14    --  -47.57 125.00 150.00   70
  6  ω   -114.00 -81.00   0.50    0.14    --  -47.57 -50.00-136.00   66
  7  ω   -157.00 -81.00   0.50    0.58    --  -86.25 -50.00-136.00  152
  8  ω   -159.00-134.00   0.50    0.58    --  -86.25 -77.00 120.00   50
  9  ω     38.00  63.00   0.50    0.58    --  107.11 -72.00  31.00   50
 10  ω     63.00 103.00   0.50    0.58    --  107.11 -99.00  90.00   80
 11  ω     35.00  61.00   0.50    0.58    --  107.11 -57.00  60.00   52
 12  ω     39.00  65.00   0.50    0.58    --  107.11 -57.00  30.00   52
 13  ω     37.00  62.00   0.50    0.58    --  107.11 -57.00 -30.00   50
 14  ω     35.00  60.00   0.50    0.58    --  107.11 -57.00   0.00   50
 15  ω    143.00 172.00   0.50    0.58    --  107.11  57.00  90.00   58
 16  ω     35.00  60.00   0.50    0.58    --  107.11 -57.00-180.00   50
 17  ω    132.00 159.00   0.50    0.58    --  107.11 114.00-120.00   54
 18  ω    -21.00  19.00   0.50    0.14    --  -47.45  19.00 120.00   80
 19  ω    -43.00 -18.00   0.50    0.58    --  -86.25  37.00   0.00   50
 20  ω   -155.00-129.00   0.50    0.58    --  -86.25 -57.00   0.00   52
 21  ω    -43.00 -17.00   0.50    0.58    --  -86.25  37.00 -60.00   52
 22  ω    143.00 176.00   0.50    0.58    --  107.11  57.00  30.00   66
 23  ω    114.00 146.00   0.50    0.58    --  107.11  37.00  30.00   64
 24  ω     42.00  89.00   0.50    0.58    --  107.11-125.00-180.00   94
 25  ω    127.00 170.00   0.50    0.58    --  107.11  57.00 -90.00   86
 26  ω   -135.00-109.00   0.50    0.58    --  -86.25-114.00 148.00   52
 27  ω    -68.00 -35.00   0.50    0.14    --  -47.45 -19.00 120.00   66
 28  ω   -114.00 -81.00   0.50    0.14    --  -47.45 -19.00 120.00   66
 29  ω    -19.00  28.00   0.50    0.14    --  -47.45  19.00 -60.00   94
 30  ω    -15.00  19.00   0.50    0.14    --  -47.45  19.00  30.00   68
 31  ω    -10.00  28.00   0.50    0.14    --  -47.45  19.00 150.00   76
 32  ω     -2.00  24.00   0.50    0.14    --   47.45 -19.00 120.00   52
 33  ω   -134.00 -89.00   0.50    0.58    --  -86.25 -30.00-118.25   90
 34  ω   -102.00 -74.00   0.50    0.58    --  -86.25 -27.00-103.62   56
 35  ω   -158.00-131.00   0.50    0.58    --  -86.25 -57.00  30.00   54
 36  ω   -157.00-121.00   0.50    0.58    --  -86.25 -99.00 -60.00   72
 37  ω   -159.00-124.00   0.50    0.58    --  -86.25 -37.00-120.00   70
 38  ω   -146.00-111.00   0.50    0.58    --  -86.25 -27.00-103.62   70
 39  ω    115.00 145.00   0.50    0.58    --  107.11  37.00 -30.00   60
 40  ω    144.00 177.00   0.50    0.58    --  107.11  19.00 -60.00   66
 41  ω     71.00 104.00   0.50    0.58    --  107.11-125.00  60.00   66
 42  ω     95.00 139.00   0.50    0.58    --  107.11  19.00 -60.00   88
 43  ω     37.00  63.00   0.50    0.58    --  107.11 -57.00-180.00   52
 44  ω     71.00 102.00   0.50    0.58    --  107.11 -99.00 -30.00   62
 45  ω     36.00  67.00   0.50    0.58    --  107.11-125.00  60.00   62
 46  ω     39.00  65.00   0.50    0.58    --  107.11 -57.00-150.00   52
;
_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      -0.0265962000
_diffrn_orient_matrix_UB_12      0.2137105000
_diffrn_orient_matrix_UB_13      -0.0164589000
_diffrn_orient_matrix_UB_21      0.0527380000
_diffrn_orient_matrix_UB_22      0.0533278000
_diffrn_orient_matrix_UB_23      0.1353452000
_diffrn_orient_matrix_UB_31      0.0765924000
_diffrn_orient_matrix_UB_32      0.0374043000
_diffrn_orient_matrix_UB_33      -0.0991211000
_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         0.807
_reflns_Friedel_fraction_full    0.986
_reflns_Friedel_fraction_max     0.904
_reflns_number_gt                1942
_reflns_number_total             2013
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_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 (Sheldrick, Acta Cryst. A64 2008, 112-122)'
_computing_structure_solution    
'SHELXT (Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8)'
_refine_diff_density_max         0.212
_refine_diff_density_min         -0.157
_refine_diff_density_rms         0.042
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.1(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2013
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0307
_refine_ls_R_factor_gt           0.0294
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0422P)²+0.2738P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0767
_refine_ls_wR_factor_ref         0.0779
_refine_special_details          
;
The structure was refined by Least Squares using version 2018/2 
of XL (Sheldrick, 2008) incorporated in Olex2 (Dolomanov et al., 2009). 
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: 0.9(3)
 0.1(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5)
;
_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 1.18406(13) 2.0962(3) 1.7449(3) 0.0385(5) Uani 1 1 d . . . . .
O2 O 1.30631(13) 2.1656(3) 1.6512(2) 0.0313(4) Uani 1 1 d . . . . .
O3 O 1.53226(13) 2.1013(3) 1.5781(3) 0.0352(5) Uani 1 1 d . . . . .
O4 O 1.63623(11) 2.0590(3) 1.4270(2) 0.0307(4) Uani 1 1 d . . . . .
O5 O 1.55672(13) 1.5498(3) 1.2527(3) 0.0353(5) Uani 1 1 d . . . . .
O6 O 1.47901(13) 1.2974(3) 1.2876(3) 0.0340(5) Uani 1 1 d . . . . .
O7 O 1.20418(13) 1.3644(3) 1.4314(3) 0.0395(5) Uani 1 1 d . . . . .
O8 O 1.16759(12) 1.5535(3) 1.6074(2) 0.0301(4) Uani 1 1 d . . . . .
N1 N 1.25896(15) 1.8590(3) 1.6590(3) 0.0260(5) Uani 1 1 d . . . . .
N2 N 1.25051(16) 2.0539(3) 1.6849(3) 0.0255(5) Uani 1 1 d . . . . .
N3 N 1.53377(14) 1.8500(3) 1.4212(3) 0.0256(5) Uani 1 1 d . . . . .
N4 N 1.56802(14) 2.0138(3) 1.4809(3) 0.0255(5) Uani 1 1 d . . . . .
N5 N 1.49493(14) 1.4690(3) 1.3070(2) 0.0239(5) Uani 1 1 d . . . . .
N6 N 1.21839(13) 1.4975(3) 1.5149(3) 0.0249(5) Uani 1 1 d . . . . .
C1 C 1.31824(15) 1.7743(4) 1.5672(3) 0.0207(5) Uani 1 1 d . . . . .
C2 C 1.39626(16) 1.8584(4) 1.5403(3) 0.0234(5) Uani 1 1 d . . . . .
H2 H 1.408996 1.980812 1.582516 0.028 Uiso 1 1 calc R U . . .
C3 C 1.45602(15) 1.7671(4) 1.4531(3) 0.0206(5) Uani 1 1 d . . . . .
C4 C 1.43697(15) 1.5828(4) 1.3963(3) 0.0204(5) Uani 1 1 d . . . . .
C5 C 1.35995(15) 1.4985(3) 1.4211(3) 0.0216(5) Uani 1 1 d . . . . .
H5 H 1.348034 1.374025 1.381672 0.026 Uiso 1 1 calc R U . . .
C6 C 1.29987(16) 1.5938(4) 1.5029(3) 0.0218(5) Uani 1 1 d . . . . .
H1 H 1.207(2) 1.798(5) 1.669(4) 0.034(9) Uiso 1 1 d . . . . .
H3 H 1.562(3) 1.794(8) 1.351(6) 0.081(17) 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 N2 1.227(3) . ?
O2 N2 1.216(3) . ?
O3 N4 1.216(3) . ?
O4 N4 1.233(3) . ?
O5 N5 1.235(3) . ?
O6 N5 1.223(3) . ?
O7 N6 1.215(3) . ?
O8 N6 1.232(3) . ?
N1 N2 1.371(3) . ?
N1 C1 1.392(3) . ?
N1 H1 0.93(4) . ?
N3 N4 1.368(3) . ?
N3 C3 1.394(3) . ?
N3 H3 0.87(6) . ?
N5 C4 1.460(3) . ?
N6 C6 1.462(3) . ?
C1 C2 1.393(4) . ?
C1 C6 1.407(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.392(4) . ?
C3 C4 1.406(3) . ?
C4 C5 1.376(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.381(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 N1 C1 125.6(2) . . ?
N2 N1 H1 110(2) . . ?
C1 N1 H1 118(2) . . ?
O1 N2 N1 113.2(2) . . ?
O2 N2 O1 126.4(2) . . ?
O2 N2 N1 120.4(2) . . ?
N4 N3 C3 127.6(2) . . ?
N4 N3 H3 117(4) . . ?
C3 N3 H3 115(4) . . ?
O3 N4 O4 125.4(2) . . ?
O3 N4 N3 121.0(2) . . ?
O4 N4 N3 113.6(2) . . ?
O5 N5 C4 119.1(2) . . ?
O6 N5 O5 122.9(2) . . ?
O6 N5 C4 118.0(2) . . ?
O7 N6 O8 123.1(2) . . ?
O7 N6 C6 117.5(2) . . ?
O8 N6 C6 119.4(2) . . ?
N1 C1 C2 122.4(2) . . ?
N1 C1 C6 118.8(2) . . ?
C2 C1 C6 118.7(2) . . ?
C1 C2 H2 119.3 . . ?
C3 C2 C1 121.5(2) . . ?
C3 C2 H2 119.3 . . ?
N3 C3 C4 119.0(2) . . ?
C2 C3 N3 122.7(2) . . ?
C2 C3 C4 118.2(2) . . ?
C3 C4 N5 123.8(2) . . ?
C5 C4 N5 115.4(2) . . ?
C5 C4 C3 120.9(2) . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.4(2) . . ?
C6 C5 H5 119.8 . . ?
C1 C6 N6 123.7(2) . . ?
C5 C6 N6 116.0(2) . . ?
C5 C6 C1 120.2(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
C2 H2 O2 0.95 2.17 2.751(3) 118.6 . yes
C2 H2 O3 0.95 2.13 2.759(3) 122.4 . yes
N1 H1 O8 0.93(4) 1.89(4) 2.603(3) 132(3) . yes
N3 H3 O5 0.87(6) 1.91(6) 2.606(3) 136(5) . yes
N3 H3 O7 0.87(6) 2.62(5) 3.091(3) 115(4) 3_585 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
O5 N5 C4 C3 -15.3(4) . . . . ?
O5 N5 C4 C5 163.9(2) . . . . ?
O6 N5 C4 C3 165.9(2) . . . . ?
O6 N5 C4 C5 -14.9(3) . . . . ?
O7 N6 C6 C1 165.1(3) . . . . ?
O7 N6 C6 C5 -13.9(4) . . . . ?
O8 N6 C6 C1 -14.8(4) . . . . ?
O8 N6 C6 C5 166.2(2) . . . . ?
N1 C1 C2 C3 177.2(2) . . . . ?
N1 C1 C6 N6 6.4(4) . . . . ?
N1 C1 C6 C5 -174.7(2) . . . . ?
N2 N1 C1 C2 28.7(4) . . . . ?
N2 N1 C1 C6 -153.6(3) . . . . ?
N3 C3 C4 N5 1.3(4) . . . . ?
N3 C3 C4 C5 -177.9(2) . . . . ?
N4 N3 C3 C2 8.7(4) . . . . ?
N4 N3 C3 C4 -170.7(2) . . . . ?
N5 C4 C5 C6 -179.4(2) . . . . ?
C1 N1 N2 O1 165.9(3) . . . . ?
C1 N1 N2 O2 -15.3(4) . . . . ?
C1 C2 C3 N3 178.3(2) . . . . ?
C1 C2 C3 C4 -2.3(4) . . . . ?
C2 C1 C6 N6 -175.7(2) . . . . ?
C2 C1 C6 C5 3.2(4) . . . . ?
C2 C3 C4 N5 -178.1(2) . . . . ?
C2 C3 C4 C5 2.7(4) . . . . ?
C3 N3 N4 O3 3.5(4) . . . . ?
C3 N3 N4 O4 -176.7(2) . . . . ?
C3 C4 C5 C6 -0.2(4) . . . . ?
C4 C5 C6 N6 176.2(2) . . . . ?
C4 C5 C6 C1 -2.9(4) . . . . ?
C6 C1 C2 C3 -0.6(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 JC57
_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 1.839
_oxdiff_exptl_absorpt_empirical_full_min 0.709
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.9(3)
2 0.1(3)

####################################################################### 
# 
# 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_js1220b
_database_code_depnum_ccdc_archive 'CCDC 2100987'
loop_
_audit_author_name
_audit_author_address
'Dr. Richard J. Staples'
;Michigan State University
United States of America
;
_audit_update_record             
;
2021-08-02 deposited with the CCDC.	2022-02-22 downloaded from the CCDC.
;
_audit_creation_date             2020-12-10
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
''
staples@chemistry.msu.edu
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C6 H2 N6 O8, 2(H5 N2), 0.5(C2 H3 N)'
_chemical_formula_sum            'C7 H13.50 N10.50 O8'
_chemical_formula_weight         372.78
_chemical_melting_point          ?
_chemical_oxdiff_formula         C6H7N8O8
_chemical_oxdiff_usercomment     JS59
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.7679(2)
_cell_length_b                   10.3865(4)
_cell_length_c                   11.1358(5)
_cell_angle_alpha                114.135(4)
_cell_angle_beta                 92.458(3)
_cell_angle_gamma                91.245(3)
_cell_volume                     713.04(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2873
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.8570
_cell_measurement_theta_min      4.6940
_shelx_estimated_absorpt_T_max   0.974
_shelx_estimated_absorpt_T_min   0.916
_exptl_absorpt_coefficient_mu    1.371
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90299
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
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    1.736
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             386
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-3 -4 4 0.0156
-2 -2 -5 0.0042
3 4 -3 0.0153
0 0 7 0.0454
1 -7 3 0.0085
4 -1 0 0.0080
-4 1 0 0.0107

_exptl_crystal_recrystallization_method 'used as received'
_exptl_crystal_size_max          0.065
_exptl_crystal_size_mid          0.048
_exptl_crystal_size_min          0.019
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
-3.1831 -4.2026 3.8161 0.1336 -0.1920 0.9723
-1.6447 -1.7813 -4.9142 -0.5082 0.7408 0.4392
3.2776 4.2792 -3.0806 -0.0664 0.0941 -0.9933
0.1763 -0.1550 6.6321 0.5663 -0.8242 0.0089
1.1261 -6.5376 3.2107 -0.6835 -0.5830 0.4392
4.3835 -0.5564 0.0445 -0.5324 -0.4557 -0.7134
-4.3835 0.5564 -0.0445 0.5324 0.4557 0.7134

_exptl_special_details           
;
Data was collected using a Rigaku Synergy S Diffractometer diffractometer equipped 
with an Oxford 800 low-temperature apparatus operating at  100 K.  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. Scaling and absorption corrections were applied using SADABS6 
multi-scan technique, supplied by George Sheldrick.  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  0.0327
_diffrn_reflns_av_unetI/netI     0.0415
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.931
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7238
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.931
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.362
_diffrn_reflns_theta_min         4.670
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     45.00  87.00   0.50    4.12    --   47.20  66.00 101.00   84
  2  ω     91.00 120.00   0.50    4.12    --   47.20  66.00 101.00   58
  3  ω    123.00 162.00   0.50   16.47    --  106.49  66.00 101.00   78
  4  ω    147.00 174.00   0.50   16.47    --  106.49  77.00 120.00   54
  5  ω    151.00 178.00   0.50   16.47    --  106.49 125.00  60.00   54
  6  ω    125.00 154.00   0.50   16.47    --  106.49  45.00 -30.00   58
  7  ω    123.00 172.00   0.50   16.47    --  106.49  45.00   0.00   98
  8  ω    108.00 144.00   0.50   16.47    --  106.49 125.00  60.00   72
  9  ω    108.00 162.00   0.50   16.47    --  106.49 125.00   0.00  108
 10  ω    135.00 171.00   0.50   16.47    --  106.49  61.00-120.00   72
 11  ω    144.00 169.00   0.50   16.47    --  106.49  61.00-180.00   50
 12  ω    134.00 174.00   0.50   16.47    --  106.49  61.00-150.00   80
 13  ω     74.00 102.00   0.50   16.47    --  106.49 -94.00-150.00   56
 14  ω     45.00  96.00   0.50   16.47    --  106.49-125.00-150.00  102
 15  ω     35.00  77.00   0.50   16.47    --  106.49 -66.00 -33.00   84
 16  ω     77.00 103.00   0.50   16.47    --  106.49 -94.00  30.00   52
 17  ω     66.00 107.00   0.50   16.47    --  106.49-125.00  90.00   82
 18  ω     36.00  70.00   0.50   16.47    --  106.49 -61.00  90.00   68
 19  ω     35.00  69.00   0.50   16.47    --  106.49 -61.00 150.00   68
 20  ω    -14.00  63.00   0.50    4.12    --   47.20 -66.00 -33.00  154
 21  ω     34.00  60.00   0.50   16.47    --  106.49 -61.00 -90.00   52
 22  ω     40.00  85.00   0.50    4.12    --   47.20-125.00-180.00   90
 23  ω    -23.00  25.00   0.50    4.12    --   47.20 -19.00 -30.00   96
 24  ω    -25.00  16.00   0.50    4.12    --   47.20 -19.00  60.00   82
 25  ω    -26.00  -1.00   0.50    4.12    --   47.20 -19.00-180.00   50
 26  ω    107.00 133.00   0.50   16.47    --  107.75  66.00 101.00   52
 27  ω    107.00 147.00   0.50   16.47    --  107.75 125.00 -90.00   80
 28  ω    152.00 178.00   0.50   16.47    --  107.75 125.00 -90.00   52
 29  ω     43.00  95.00   0.50   16.47    --  107.75 -77.00  60.00  104
 30  ω     77.00 103.00   0.50   16.47    --  107.75 -94.00-120.00   52
 31  ω    139.00 172.00   0.50   16.47    --  107.75  66.00  50.08   66
 32  ω     35.00  60.00   0.50   16.47    --  107.75 -61.00-180.00   50
 33  ω   -120.00 -67.00   0.50    4.12    --  -47.45-138.00 -84.00  106
 34  ω   -157.00-129.00   0.50   16.47    --  -86.25 -77.00  60.00   56
 35  ω   -159.00-130.00   0.50   16.47    --  -86.25 -61.00-150.00   58
 36  ω   -155.00-122.00   0.50   16.47    --  -86.25 -45.00  90.00   66
 37  ω     34.00  62.00   0.50   16.47    --  106.49 -94.00 -30.00   56
 38  ω     34.00  59.00   0.50   16.47    --  106.49 -61.00-150.00   50
 39  ω     78.00 103.00   0.50   16.47    --  106.49 -94.00 -30.00   50
 40  ω     35.00  69.00   0.50   16.47    --  106.49 -61.00   0.00   68
;
_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      -0.1057313000
_diffrn_orient_matrix_UB_12      0.1311619000
_diffrn_orient_matrix_UB_13      0.0912638000
_diffrn_orient_matrix_UB_21      -0.1011840000
_diffrn_orient_matrix_UB_22      0.0121727000
_diffrn_orient_matrix_UB_23      -0.1212942000
_diffrn_orient_matrix_UB_31      -0.1748952000
_diffrn_orient_matrix_UB_32      -0.0954671000
_diffrn_orient_matrix_UB_33      0.0037621000
_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
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2424
_reflns_number_total             2825
_reflns_odcompleteness_completeness 97.64
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.401
_refine_diff_density_min         -0.710
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         2825
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0606
_refine_ls_R_factor_gt           0.0519
_refine_ls_restrained_S_all      1.093
_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)+(0.0698P)²+0.6593P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1386
_refine_ls_wR_factor_ref         0.1442
_refine_special_details          
;
The structure was refined by Least Squares using version 2018/2 
of XL (Sheldrick, 2008) incorporated in Olex2 (Dolomanov et al., 2009). 
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
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C2S-C1S
 1.456 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uiso(C1S) = Uiso(C2S) = Uiso(N1S)
4. Rigid body (RIGU) restrains
 N1S, C1S, C2S
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: N1S(0.5) C1S(0.5) H1SA(0.5) H1SB(0.5) H1SC(0.5) C2S(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5)
6.b Idealised Me refined as rotating group:
 C1S(H1SA,H1SB,H1SC)
;
_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 0.1205(3) 0.13950(18) 0.31632(17) 0.0256(4) Uani 1 1 d . . . . .
O2 O 0.2318(3) 0.06953(18) 0.11944(17) 0.0278(4) Uani 1 1 d . . . . .
O3 O 0.2932(2) 0.40976(18) 0.87250(16) 0.0235(4) Uani 1 1 d . . . . .
O4 O 0.1397(2) 0.30548(17) 0.67831(17) 0.0248(4) Uani 1 1 d . . . . .
O5 O 0.3464(3) 0.88462(18) 0.71877(18) 0.0296(4) Uani 1 1 d . . . . .
O6 O 0.1980(3) 0.78197(19) 0.82656(17) 0.0279(4) Uani 1 1 d . . . . .
O7 O 0.1473(3) 0.48192(19) 0.15481(17) 0.0324(4) Uani 1 1 d . . . . .
O8 O 0.3153(3) 0.67898(19) 0.26075(18) 0.0295(4) Uani 1 1 d . . . . .
N1 N 0.2755(3) 0.2936(2) 0.24911(19) 0.0212(4) Uani 1 1 d . . . . .
N2 N 0.2099(3) 0.1683(2) 0.23228(19) 0.0218(4) Uani 1 1 d . . . . .
N3 N 0.3135(3) 0.5141(2) 0.73834(19) 0.0201(4) Uani 1 1 d . . . . .
N4 N 0.2483(3) 0.4067(2) 0.75915(19) 0.0207(4) Uani 1 1 d . . . . .
N5 N 0.2703(3) 0.7797(2) 0.72667(19) 0.0217(4) Uani 1 1 d . . . . .
N6 N 0.2364(3) 0.5681(2) 0.2541(2) 0.0226(4) Uani 1 1 d . . . . .
C1 C 0.2540(3) 0.4057(2) 0.3719(2) 0.0194(5) Uani 1 1 d . . . . .
C2 C 0.2674(3) 0.3960(2) 0.4936(2) 0.0204(5) Uani 1 1 d . . . . .
H2 H 0.273396 0.305234 0.494716 0.024 Uiso 1 1 calc R U . . .
C3 C 0.2721(3) 0.5150(2) 0.6140(2) 0.0187(5) Uani 1 1 d . . . . .
C4 C 0.2647(3) 0.6479(2) 0.6082(2) 0.0194(5) Uani 1 1 d . . . . .
C5 C 0.2531(3) 0.6621(2) 0.4907(2) 0.0203(5) Uani 1 1 d . . . . .
H5 H 0.249013 0.753056 0.489783 0.024 Uiso 1 1 calc R U . . .
C6 C 0.2474(3) 0.5425(2) 0.3741(2) 0.0190(5) Uani 1 1 d . . . . .
H9A H 0.071(5) 1.180(3) 0.761(3) 0.030(8) Uiso 1 1 d . . . . .
N1S N 0.0626(11) 0.9867(10) 0.4974(9) 0.0769(14) Uiso 0.5 1 d . . P A -2
C1S C 0.4249(12) 1.0162(11) 0.4984(11) 0.0769(14) Uiso 0.5 1 d D . P A -2
H1SA H 0.450252 1.027791 0.417304 0.115 Uiso 0.5 1 calc R U P A -2
H1SB H 0.492178 0.933453 0.498095 0.115 Uiso 0.5 1 calc R U P A -2
H1SC H 0.475137 1.100589 0.574812 0.115 Uiso 0.5 1 calc R U P A -2
C2S C 0.2171(13) 0.9969(11) 0.5056(11) 0.0769(14) Uiso 0.5 1 d D . P A -2
N7 N 0.5838(3) 0.2944(2) 0.9859(2) 0.0234(4) Uani 1 1 d . . . . .
H7A H 0.516(4) 0.346(3) 0.948(3) 0.024(7) Uiso 1 1 d . . . . .
H7B H 0.702(5) 0.280(3) 0.953(3) 0.033(8) Uiso 1 1 d . . . . .
H7C H 0.594(5) 0.349(3) 1.071(3) 0.027(7) Uiso 1 1 d . . . . .
N8 N 0.4722(3) 0.1620(2) 0.9497(2) 0.0264(5) Uani 1 1 d . . . . .
H8A H 0.561(5) 0.089(4) 0.916(3) 0.039(9) Uiso 1 1 d . . . . .
H8B H 0.426(5) 0.156(3) 1.020(4) 0.034(8) Uiso 1 1 d . . . . .
N9 N 0.0797(3) 1.1303(2) 0.8145(2) 0.0251(5) Uani 1 1 d . . . . .
H9B H 0.006(5) 1.041(4) 0.777(4) 0.042(9) Uiso 1 1 d . . . . .
H9C H 0.209(6) 1.115(4) 0.837(4) 0.051(10) Uiso 1 1 d . . . . .
N10 N -0.0061(3) 1.2197(3) 0.9350(2) 0.0282(5) Uani 1 1 d . . . . .
H10A H 0.019(5) 1.177(3) 0.986(3) 0.032(8) Uiso 1 1 d . . . . .
H10B H 0.065(5) 1.306(4) 0.968(4) 0.043(9) 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 N2 1.265(3) . ?
O2 N2 1.274(3) . ?
O3 N4 1.273(3) . ?
O4 N4 1.261(3) . ?
O5 N5 1.232(3) . ?
O6 N5 1.226(3) . ?
O7 N6 1.224(3) . ?
O8 N6 1.232(3) . ?
N1 N2 1.301(3) . ?
N1 C1 1.404(3) . ?
N3 N4 1.301(3) . ?
N3 C3 1.404(3) . ?
N5 C4 1.460(3) . ?
N6 C6 1.463(3) . ?
C1 C2 1.399(3) . ?
C1 C6 1.413(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.402(3) . ?
C3 C4 1.410(3) . ?
C4 C5 1.375(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.380(3) . ?
N1S C2S 1.045(10) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
C1S C2S 1.427(8) . ?
N7 H7A 0.93(3) . ?
N7 H7B 0.88(4) . ?
N7 H7C 0.89(3) . ?
N7 N8 1.449(3) . ?
N8 H8A 0.94(4) . ?
N8 H8B 0.88(4) . ?
N9 H9A 0.93(3) . ?
N9 H9B 0.97(4) . ?
N9 H9C 0.94(4) . ?
N9 N10 1.439(3) . ?
N10 H10A 0.87(4) . ?
N10 H10B 0.93(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 N1 C1 118.03(19) . . ?
O1 N2 O2 118.57(19) . . ?
O1 N2 N1 125.27(19) . . ?
O2 N2 N1 116.09(19) . . ?
N4 N3 C3 118.45(19) . . ?
O3 N4 N3 115.93(19) . . ?
O4 N4 O3 119.06(19) . . ?
O4 N4 N3 124.9(2) . . ?
O5 N5 C4 116.81(19) . . ?
O6 N5 O5 123.5(2) . . ?
O6 N5 C4 119.6(2) . . ?
O7 N6 O8 123.6(2) . . ?
O7 N6 C6 119.4(2) . . ?
O8 N6 C6 117.00(19) . . ?
N1 C1 C6 116.9(2) . . ?
C2 C1 N1 125.3(2) . . ?
C2 C1 C6 117.1(2) . . ?
C1 C2 H2 118.7 . . ?
C1 C2 C3 122.6(2) . . ?
C3 C2 H2 118.7 . . ?
N3 C3 C4 117.1(2) . . ?
C2 C3 N3 125.2(2) . . ?
C2 C3 C4 117.0(2) . . ?
C3 C4 N5 122.2(2) . . ?
C5 C4 N5 115.6(2) . . ?
C5 C4 C3 122.2(2) . . ?
C4 C5 H5 120.4 . . ?
C4 C5 C6 119.2(2) . . ?
C6 C5 H5 120.4 . . ?
C1 C6 N6 122.9(2) . . ?
C5 C6 N6 115.3(2) . . ?
C5 C6 C1 121.8(2) . . ?
H1SA C1S H1SB 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
C2S C1S H1SA 109.5 . . ?
C2S C1S H1SB 109.5 . . ?
C2S C1S H1SC 109.5 . . ?
N1S C2S C1S 170.6(13) . . ?
H7A N7 H7B 107(3) . . ?
H7A N7 H7C 105(3) . . ?
H7B N7 H7C 111(3) . . ?
N8 N7 H7A 107.2(18) . . ?
N8 N7 H7B 111(2) . . ?
N8 N7 H7C 115(2) . . ?
N7 N8 H8A 108(2) . . ?
N7 N8 H8B 110(2) . . ?
H8A N8 H8B 106(3) . . ?
H9A N9 H9B 113(3) . . ?
H9A N9 H9C 115(3) . . ?
H9B N9 H9C 109(3) . . ?
N10 N9 H9A 105(2) . . ?
N10 N9 H9B 109(2) . . ?
N10 N9 H9C 107(2) . . ?
N9 N10 H10A 103(2) . . ?
N9 N10 H10B 107(2) . . ?
H10A N10 H10B 109(3) . . ?

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
C2 H2 O1 0.95 2.22 2.720(3) 111.8 . yes
C2 H2 O4 0.95 2.27 2.750(3) 110.4 . yes
N9 H9A O4 0.93(3) 1.94(3) 2.838(3) 161(3) 1_565 yes
N7 H7A O3 0.93(3) 1.95(3) 2.833(3) 159(3) . yes
N7 H7B N10 0.88(4) 2.08(4) 2.914(3) 158(3) 1_645 yes
N7 H7C O3 0.89(3) 2.42(3) 2.904(3) 115(2) 2_667 yes
N7 H7C N3 0.89(3) 2.07(3) 2.938(3) 166(3) 2_667 yes
N8 H8A O2 0.94(4) 2.10(4) 3.036(3) 169(3) 2_656 yes
N8 H8B O2 0.88(4) 2.16(4) 2.970(3) 154(3) 1_556 yes
N9 H9B O1 0.97(4) 1.89(4) 2.853(3) 173(3) 2_566 yes
N9 H9C O5 0.94(4) 2.44(4) 3.008(3) 119(3) . yes
N9 H9C N8 0.94(4) 2.06(4) 2.940(3) 156(3) 1_565 yes
N10 H10A O6 0.87(4) 2.50(3) 3.012(3) 118(3) 2_577 yes
N10 H10B O3 0.93(4) 2.38(4) 3.091(3) 133(3) 1_565 yes
N10 H10B O7 0.93(4) 2.18(4) 2.949(3) 140(3) 1_566 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
O5 N5 C4 C3 149.6(2) . . . . ?
O5 N5 C4 C5 -30.0(3) . . . . ?
O6 N5 C4 C3 -31.6(3) . . . . ?
O6 N5 C4 C5 148.8(2) . . . . ?
O7 N6 C6 C1 32.7(3) . . . . ?
O7 N6 C6 C5 -147.9(2) . . . . ?
O8 N6 C6 C1 -148.9(2) . . . . ?
O8 N6 C6 C5 30.4(3) . . . . ?
N1 C1 C2 C3 170.8(2) . . . . ?
N1 C1 C6 N6 8.0(3) . . . . ?
N1 C1 C6 C5 -171.3(2) . . . . ?
N2 N1 C1 C2 35.1(3) . . . . ?
N2 N1 C1 C6 -154.6(2) . . . . ?
N3 C3 C4 N5 -8.8(3) . . . . ?
N3 C3 C4 C5 170.7(2) . . . . ?
N4 N3 C3 C2 -36.7(3) . . . . ?
N4 N3 C3 C4 153.4(2) . . . . ?
N5 C4 C5 C6 179.91(19) . . . . ?
C1 N1 N2 O1 2.9(3) . . . . ?
C1 N1 N2 O2 179.86(19) . . . . ?
C1 C2 C3 N3 -170.4(2) . . . . ?
C1 C2 C3 C4 -0.6(3) . . . . ?
C2 C1 C6 N6 179.08(19) . . . . ?
C2 C1 C6 C5 -0.2(3) . . . . ?
C2 C3 C4 N5 -179.48(19) . . . . ?
C2 C3 C4 C5 0.0(3) . . . . ?
C3 N3 N4 O3 178.63(18) . . . . ?
C3 N3 N4 O4 -4.4(3) . . . . ?
C3 C4 C5 C6 0.4(3) . . . . ?
C4 C5 C6 N6 -179.61(19) . . . . ?
C4 C5 C6 C1 -0.3(3) . . . . ?
C6 C1 C2 C3 0.6(3) . . . . ?

_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 JS59
_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 1.297
_oxdiff_exptl_absorpt_empirical_full_min 0.795
####################################################################### 
# 
# 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_js721d
_database_code_depnum_ccdc_archive 'CCDC 2100988'
loop_
_audit_author_name
_audit_author_address
'Dr. Richard J. Staples'
;Michigan State University
United States of America
;
_audit_update_record             
;
2021-08-02 deposited with the CCDC.	2022-02-22 downloaded from the CCDC.
;
_audit_creation_date             2021-07-23
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
''
staples@chemistry.msu.edu
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C6 H2 N6 O8, 2(C3 H7 N8)'
_chemical_formula_sum            'C12 H16 N22 O8'
_chemical_formula_weight         596.47
_chemical_melting_point          ?
_chemical_oxdiff_formula         C12H16N22O8
_chemical_oxdiff_usercomment     JS57F
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.74834(15)
_cell_length_b                   8.47996(19)
_cell_length_c                   20.5330(3)
_cell_angle_alpha                92.5744(15)
_cell_angle_beta                 94.2528(16)
_cell_angle_gamma                109.608(2)
_cell_volume                     1100.78(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9141
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      79.4380
_cell_measurement_theta_min      4.3180
_shelx_estimated_absorpt_T_max   0.962
_shelx_estimated_absorpt_T_min   0.775
_exptl_absorpt_coefficient_mu    1.331
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.636
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021)
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    1.800
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             612
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 1 0.0242
0 0 -1 0.0174
0 1 0 0.0204
0 -1 0 0.0085
1 -1 -1 0.0667
-1 1 1 0.0871
0 -1 1 0.0095
0 5 -6 0.0214
0 3 -11 0.0148

_exptl_crystal_recrystallization_method 'used as received'
_exptl_crystal_size_max          0.202
_exptl_crystal_size_mid          0.042
_exptl_crystal_size_min          0.029
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
-0.0006 0.0008 0.9998 -0.0571 -0.0033 0.0492
0.0006 -0.0008 -0.9998 0.0571 0.0033 -0.0492
0.0013 0.9997 0.0002 -0.0895 0.1563 -0.0706
-0.0013 -0.9997 -0.0002 0.0895 -0.1563 0.0706
1.0001 -1.0010 -0.9993 0.2131 0.0449 0.1471
-1.0001 1.0010 0.9993 -0.2131 -0.0449 -0.1471
-0.0019 -0.9989 0.9996 0.0324 -0.1596 0.1199
-0.4423 4.9278 -6.0000 -0.1291 0.7017 -0.7007
-0.0239 3.2579 -10.9456 0.3300 0.5404 -0.7740

_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  0.0411
_diffrn_reflns_av_unetI/netI     0.0450
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            14565
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.222
_diffrn_reflns_theta_min         4.330
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -104.00 -30.00   0.50    0.29    --  -47.36 -66.00 -64.00  148
  2  ω    -25.00  25.00   0.50    0.29    --  -47.36  66.00  70.00  100
  3  ω    -61.00 -30.00   0.50    0.29    --  -47.36  66.00  70.00   62
  4  ω     65.00 115.00   0.50    0.29    --   47.36  66.00  70.00  100
  5  ω     30.00  59.00   0.50    0.29    --   47.36  66.00  70.00   58
  6  ω    -54.00 -28.00   0.50    1.17    --  -91.75  66.00  70.00   52
  7  ω     42.00  67.00   0.50    1.17    --  113.25 -66.00 -64.00   50
  8  ω     95.00 121.00   0.50    1.17    --  113.25  66.00  70.00   52
  9  ω    -77.00 -32.00   0.50    0.29    --  -47.36 125.00-150.00   90
 10  ω    -25.00  18.00   0.50    0.29    --  -47.36  19.00  60.00   86
 11  ω    -27.00  22.00   0.50    0.29    --   47.36 -19.00  30.00   98
 12  ω     35.00  65.00   0.50    0.29    --   47.36 -66.00 -64.00   60
 13  ω    -20.00  10.00   0.50    0.29    --   47.36 -66.00 -64.00   60
 14  ω   -155.00-128.00   0.50    1.17    --  -91.75 -61.00  30.00   54
 15  ω    -77.00 -29.00   0.50    1.17    --  -91.75 125.00  60.00   96
 16  ω   -162.00-122.00   0.50    1.17    --  -91.75 -45.00-180.00   80
 17  ω   -160.00-133.00   0.50    1.17    --  -91.75 -61.00 -90.00   54
 18  ω    -49.00 -22.00   0.50    1.17    --  -91.75  45.00 -90.00   54
 19  ω   -159.00-133.00   0.50    1.17    --  -91.75 -77.00  60.00   52
 20  ω   -117.00 -74.00   0.50    1.17    --  -91.75 -66.00 -64.00   86
 21  ω    -52.00 -26.00   0.50    1.17    --  -91.75  45.00  60.00   52
 22  ω     43.00  93.00   0.50    1.17    --  113.25-125.00  30.00  100
 23  ω     43.00 100.00   0.50    1.17    --  113.25-125.00-180.00  114
 24  ω     76.00 108.00   0.50    1.17    --  113.25-125.00-150.00   64
 25  ω    123.00 175.00   0.50    1.17    --  113.25  45.00   0.00  104
 26  ω     42.00  71.00   0.50    1.17    --  113.25 -94.00-150.00   58
 27  ω     44.00 102.00   0.50    1.17    --  113.25 -94.00  30.00  116
 28  ω     43.00  94.00   0.50    1.17    --  113.25 -94.00 -60.00  102
 29  ω    122.00 156.00   0.50    1.17    --  113.25  45.00 150.00   68
 30  ω    122.00 156.00   0.50    1.17    --  113.25  45.00 -60.00   68
 31  ω    127.00 153.00   0.50    1.17    --  113.25  77.00 150.00   52
 32  ω    122.00 166.00   0.50    1.17    --  113.25  45.00  90.00   88
 33  ω     72.00  98.00   0.50    1.17    --  113.25 -94.00-150.00   52
 34  ω    142.00 167.00   0.50    1.17    --  113.25  77.00   0.00   50
 35  ω     79.00 104.00   0.50    1.17    --  113.25 -94.00-120.00   50
 36  ω     42.00  67.00   0.50    1.17    --  113.25 -61.00  90.00   50
 37  ω     77.00 103.00   0.50    1.17    --  113.25 -94.00  90.00   52
 38  ω     45.00  70.00   0.50    1.17    --  113.25 -61.00 120.00   50
 39  ω     79.00 104.00   0.50    1.17    --  113.25 -94.00 120.00   50
 40  ω     58.00 103.00   0.50    1.17    --  113.25 -98.00   5.04   90
 41  ω     42.00  70.00   0.50    1.17    --  113.25 -61.00-180.00   56
 42  ω     47.00  75.00   0.50    1.17    --  113.25 -94.00-120.00   56
 43  ω     76.00 104.00   0.50    1.17    --  113.25 -94.00-180.00   56
 44  ω     44.00  70.00   0.50    1.17    --  113.25 -94.00 120.00   52
 45  ω     46.00  72.00   0.50    1.17    --  113.25 -77.00-120.00   52
 46  ω    123.00 177.00   0.50    1.17    --  113.25  45.00  60.00  108
 47  ω     44.00  99.00   0.50    1.17    --  113.25 -94.00  60.00  110
 48  ω    136.00 167.00   0.50    1.17    --  113.25  61.00 -90.00   62
 49  ω     42.00  68.00   0.50    1.17    --  113.25 -94.00-180.00   52
 50  ω     42.00  67.00   0.50    1.17    --  113.25 -61.00 -60.00   50
 51  ω    134.00 175.00   0.50    1.17    --  113.25  61.00-180.00   82
 52  ω    141.00 178.00   0.50    1.17    --  113.25  61.00  30.00   74
 53  ω     50.00  93.00   0.50    1.17    --  113.25 -94.00 -90.00   86
 54  ω     77.00 103.00   0.50    1.17    --  113.25 -97.00 -38.67   52
 55  ω    137.00 178.00   0.50    1.17    --  113.25  45.00 -30.00   82
;
_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      0.0664822000
_diffrn_orient_matrix_UB_12      -0.0895959000
_diffrn_orient_matrix_UB_13      -0.0569633000
_diffrn_orient_matrix_UB_21      0.1977440000
_diffrn_orient_matrix_UB_22      0.1560558000
_diffrn_orient_matrix_UB_23      -0.0033537000
_diffrn_orient_matrix_UB_31      0.1254549000
_diffrn_orient_matrix_UB_32      -0.0708401000
_diffrn_orient_matrix_UB_33      0.0493537000
_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                4085
_reflns_number_total             4679
_reflns_odcompleteness_completeness 99.56
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_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 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.279
_refine_diff_density_min         -0.283
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         4679
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0377
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0469P)²+0.4227P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0975
_refine_ls_wR_factor_ref         0.1013
_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:
 C2(H2), C5(H5)
;
_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 1.34502(16) 0.57571(13) 0.81565(5) 0.0211(2) Uani 1 1 d . . . . .
O2 O 1.08031(16) 0.40886(13) 0.86245(5) 0.0191(2) Uani 1 1 d . . . . .
O3 O 0.19537(17) 0.01477(14) 0.61077(5) 0.0197(2) Uani 1 1 d . . . . .
O4 O 0.30220(17) -0.16893(15) 0.55817(5) 0.0241(2) Uani 1 1 d . . . . .
O5 O 0.19047(17) -0.14677(13) 0.72570(5) 0.0216(2) Uani 1 1 d . . . . .
O6 O 0.07252(17) 0.04420(15) 0.76333(6) 0.0231(2) Uani 1 1 d . . . . .
O7 O 0.65616(17) 0.47187(14) 0.89359(5) 0.0207(2) Uani 1 1 d . . . . .
O8 O 0.86141(17) 0.64027(13) 0.83087(5) 0.0211(2) Uani 1 1 d . . . . .
N1 N 1.05219(19) 0.44381(16) 0.75347(6) 0.0179(3) Uani 1 1 d . . . . .
N2 N 1.15471(19) 0.47554(15) 0.81065(6) 0.0164(2) Uani 1 1 d . . . . .
N3 N 0.51429(19) -0.01160(16) 0.63841(6) 0.0174(3) Uani 1 1 d . . . . .
N4 N 0.33209(19) -0.05338(16) 0.60328(6) 0.0174(2) Uani 1 1 d . . . . .
N5 N 0.21162(19) -0.00010(16) 0.74108(6) 0.0169(2) Uani 1 1 d . . . . .
N6 N 0.74155(19) 0.50200(15) 0.84236(6) 0.0169(2) Uani 1 1 d . . . . .
C1 C 0.8382(2) 0.34388(18) 0.75104(7) 0.0162(3) Uani 1 1 d . . . . .
C2 C 0.7642(2) 0.21873(18) 0.70000(7) 0.0167(3) Uani 1 1 d . . . . .
H2 H 0.860570 0.206897 0.670279 0.020 Uiso 1 1 calc R U . . .
C3 C 0.5548(2) 0.10968(18) 0.69044(7) 0.0159(3) Uani 1 1 d . . . . .
C4 C 0.4179(2) 0.12728(18) 0.73666(7) 0.0160(3) Uani 1 1 d . . . . .
C5 C 0.4820(2) 0.25637(18) 0.78554(7) 0.0162(3) Uani 1 1 d . . . . .
H5 H 0.385065 0.270368 0.814625 0.019 Uiso 1 1 calc R U . . .
C6 C 0.6886(2) 0.36473(17) 0.79158(7) 0.0158(3) Uani 1 1 d . . . . .
N7 N 0.84479(19) 0.07905(16) 0.91781(6) 0.0174(3) Uani 1 1 d . . . . .
N8 N 1.0376(2) 0.05555(18) 0.91093(7) 0.0208(3) Uani 1 1 d . . . . .
H8A H 1.025(3) -0.058(3) 0.9119(10) 0.027(5) Uiso 1 1 d . . . . .
H8B H 1.076(4) 0.090(3) 0.8744(12) 0.031(6) Uiso 1 1 d . . . . .
N9 N 0.9197(2) 0.28877(17) 1.01432(6) 0.0198(3) Uani 1 1 d . . . . .
N10 N 0.7575(2) 0.33879(17) 1.03780(6) 0.0191(3) Uani 1 1 d . . . . .
H10 H 0.789(3) 0.418(3) 1.0704(11) 0.029(5) Uiso 1 1 d . . . . .
N11 N 0.60484(19) 0.15676(15) 0.95885(6) 0.0159(2) Uani 1 1 d . . . . .
N12 N 0.49448(19) 0.04517(16) 0.90546(6) 0.0170(3) Uani 1 1 d . . . . .
N13 N 0.6283(2) -0.09964(17) 0.82853(6) 0.0197(3) Uani 1 1 d . . . . .
H13A H 0.501(4) -0.178(3) 0.8163(10) 0.028(5) Uiso 1 1 d . . . . .
H13B H 0.739(4) -0.124(3) 0.8167(10) 0.025(5) Uiso 1 1 d . . . . .
N14 N 0.3821(2) 0.27506(18) 1.01288(7) 0.0215(3) Uani 1 1 d . . . . .
H14A H 0.281(4) 0.228(3) 0.9843(11) 0.025(5) Uiso 1 1 d . . . . .
H14B H 0.364(4) 0.347(3) 1.0424(11) 0.030(5) Uiso 1 1 d . . . . .
C7 C 0.6489(2) 0.00232(18) 0.88208(7) 0.0168(3) Uani 1 1 d . . . . .
C8 C 0.8142(2) 0.18024(19) 0.96630(7) 0.0167(3) Uani 1 1 d . . . . .
C9 C 0.5683(2) 0.26090(18) 1.00442(7) 0.0174(3) Uani 1 1 d . . . . .
N15 N 0.49706(19) 0.53100(16) 0.63201(6) 0.0174(3) Uani 1 1 d . . . . .
N16 N 0.5157(2) 0.64756(17) 0.68431(6) 0.0198(3) Uani 1 1 d . . . . .
H16A H 0.497(3) 0.736(3) 0.6693(10) 0.019(5) Uiso 1 1 d . . . . .
H16B H 0.422(4) 0.601(3) 0.7135(12) 0.034(6) Uiso 1 1 d . . . . .
N17 N 0.1220(2) 0.40412(16) 0.58170(6) 0.0197(3) Uani 1 1 d . . . . .
N18 N 0.0692(2) 0.28565(16) 0.52755(6) 0.0191(3) Uani 1 1 d . . . . .
H18 H -0.061(4) 0.251(3) 0.5055(12) 0.035(6) Uiso 1 1 d . . . . .
N19 N 0.40058(19) 0.34781(16) 0.54906(6) 0.0161(2) Uani 1 1 d . . . . .
N20 N 0.61993(19) 0.38602(16) 0.55816(6) 0.0175(2) Uani 1 1 d . . . . .
N21 N 0.2397(2) 0.14523(17) 0.45883(6) 0.0214(3) Uani 1 1 d . . . . .
H21A H 0.119(4) 0.093(3) 0.4315(11) 0.031(5) Uiso 1 1 d . . . . .
H21B H 0.351(4) 0.137(3) 0.4491(12) 0.034(6) Uiso 1 1 d . . . . .
N22 N 0.8648(2) 0.58491(17) 0.63556(7) 0.0189(3) Uani 1 1 d . . . . .
H22A H 0.966(4) 0.545(3) 0.6235(11) 0.029(5) Uiso 1 1 d . . . . .
H22B H 0.879(3) 0.644(3) 0.6716(12) 0.028(5) Uiso 1 1 d . . . . .
C10 C 0.6696(2) 0.49938(18) 0.60888(7) 0.0166(3) Uani 1 1 d . . . . .
C11 C 0.3250(2) 0.43484(18) 0.59168(7) 0.0170(3) Uani 1 1 d . . . . .
C12 C 0.2355(2) 0.25127(19) 0.50754(7) 0.0177(3) 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 N2 1.2736(16) . ?
O2 N2 1.2830(17) . ?
O3 N4 1.2569(16) . ?
O4 N4 1.2716(16) . ?
O5 N5 1.2271(17) . ?
O6 N5 1.2312(17) . ?
O7 N6 1.2324(17) . ?
O8 N6 1.2254(17) . ?
N1 N2 1.2867(18) . ?
N1 C1 1.4039(19) . ?
N3 N4 1.3080(17) . ?
N3 C3 1.3939(18) . ?
N5 C4 1.4601(19) . ?
N6 C6 1.4583(17) . ?
C1 C2 1.393(2) . ?
C1 C6 1.405(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.398(2) . ?
C3 C4 1.409(2) . ?
C4 C5 1.383(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.381(2) . ?
N7 N8 1.3966(17) . ?
N7 C7 1.3947(18) . ?
N7 C8 1.3575(19) . ?
N8 H8A 0.94(2) . ?
N8 H8B 0.85(2) . ?
N9 N10 1.4081(17) . ?
N9 C8 1.304(2) . ?
N10 H10 0.89(2) . ?
N10 C9 1.3414(19) . ?
N11 N12 1.4016(16) . ?
N11 C8 1.3547(18) . ?
N11 C9 1.3500(19) . ?
N12 C7 1.3270(19) . ?
N13 H13A 0.90(2) . ?
N13 H13B 0.89(2) . ?
N13 C7 1.3369(19) . ?
N14 H14A 0.84(2) . ?
N14 H14B 0.88(2) . ?
N14 C9 1.325(2) . ?
N15 N16 1.3956(17) . ?
N15 C10 1.3904(18) . ?
N15 C11 1.3639(19) . ?
N16 H16A 0.87(2) . ?
N16 H16B 0.91(3) . ?
N17 N18 1.4048(17) . ?
N17 C11 1.3043(19) . ?
N18 H18 0.90(2) . ?
N18 C12 1.338(2) . ?
N19 N20 1.4010(16) . ?
N19 C11 1.3533(19) . ?
N19 C12 1.3499(19) . ?
N20 C10 1.3278(19) . ?
N21 H21A 0.92(2) . ?
N21 H21B 0.81(3) . ?
N21 C12 1.323(2) . ?
N22 H22A 0.90(2) . ?
N22 H22B 0.85(2) . ?
N22 C10 1.3332(19) . ?

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 115.76(12) . . ?
O1 N2 O2 117.90(11) . . ?
O1 N2 N1 117.68(12) . . ?
O2 N2 N1 124.38(12) . . ?
N4 N3 C3 117.86(12) . . ?
O3 N4 O4 120.75(12) . . ?
O3 N4 N3 124.59(12) . . ?
O4 N4 N3 114.64(12) . . ?
O5 N5 O6 123.67(13) . . ?
O5 N5 C4 117.91(12) . . ?
O6 N5 C4 118.29(12) . . ?
O7 N6 C6 117.25(12) . . ?
O8 N6 O7 124.21(12) . . ?
O8 N6 C6 118.49(12) . . ?
N1 C1 C6 126.84(13) . . ?
C2 C1 N1 116.08(13) . . ?
C2 C1 C6 116.91(13) . . ?
C1 C2 H2 118.4 . . ?
C1 C2 C3 123.11(13) . . ?
C3 C2 H2 118.4 . . ?
N3 C3 C2 114.40(13) . . ?
N3 C3 C4 128.49(13) . . ?
C2 C3 C4 116.91(13) . . ?
C3 C4 N5 122.18(13) . . ?
C5 C4 N5 115.84(13) . . ?
C5 C4 C3 121.53(13) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 C4 119.22(13) . . ?
C6 C5 H5 120.4 . . ?
C1 C6 N6 122.15(13) . . ?
C5 C6 N6 115.96(12) . . ?
C5 C6 C1 121.89(13) . . ?
C7 N7 N8 129.71(13) . . ?
C8 N7 N8 123.72(12) . . ?
C8 N7 C7 106.46(12) . . ?
N7 N8 H8A 111.9(13) . . ?
N7 N8 H8B 107.3(15) . . ?
H8A N8 H8B 109(2) . . ?
C8 N9 N10 100.64(11) . . ?
N9 N10 H10 119.4(14) . . ?
C9 N10 N9 113.17(12) . . ?
C9 N10 H10 127.3(14) . . ?
C8 N11 N12 113.93(12) . . ?
C9 N11 N12 138.65(12) . . ?
C9 N11 C8 107.22(12) . . ?
C7 N12 N11 100.97(11) . . ?
H13A N13 H13B 116(2) . . ?
C7 N13 H13A 118.5(14) . . ?
C7 N13 H13B 119.7(14) . . ?
H14A N14 H14B 117(2) . . ?
C9 N14 H14A 118.2(14) . . ?
C9 N14 H14B 123.4(15) . . ?
N12 C7 N7 113.54(13) . . ?
N12 C7 N13 125.35(13) . . ?
N13 C7 N7 121.09(13) . . ?
N9 C8 N7 140.52(14) . . ?
N9 C8 N11 114.39(13) . . ?
N11 C8 N7 105.08(12) . . ?
N10 C9 N11 104.56(12) . . ?
N14 C9 N10 129.90(14) . . ?
N14 C9 N11 125.53(14) . . ?
C10 N15 N16 123.05(12) . . ?
C11 N15 N16 130.87(12) . . ?
C11 N15 C10 105.99(12) . . ?
N15 N16 H16A 109.2(13) . . ?
N15 N16 H16B 110.4(15) . . ?
H16A N16 H16B 111.3(19) . . ?
C11 N17 N18 100.81(11) . . ?
N17 N18 H18 121.3(15) . . ?
C12 N18 N17 113.26(12) . . ?
C12 N18 H18 124.8(15) . . ?
C11 N19 N20 114.01(12) . . ?
C12 N19 N20 138.55(12) . . ?
C12 N19 C11 107.38(12) . . ?
C10 N20 N19 100.72(11) . . ?
H21A N21 H21B 119(2) . . ?
C12 N21 H21A 119.4(14) . . ?
C12 N21 H21B 121.2(17) . . ?
H22A N22 H22B 122(2) . . ?
C10 N22 H22A 115.4(15) . . ?
C10 N22 H22B 118.2(15) . . ?
N20 C10 N15 114.06(12) . . ?
N20 C10 N22 125.58(13) . . ?
N22 C10 N15 120.30(13) . . ?
N17 C11 N15 140.75(14) . . ?
N17 C11 N19 114.08(13) . . ?
N19 C11 N15 105.16(12) . . ?
N18 C12 N19 104.47(13) . . ?
N21 C12 N18 128.45(14) . . ?
N21 C12 N19 127.07(14) . . ?

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
N8 H8B O6 0.85(2) 2.29(2) 3.0569(18) 151(2) 1_655 yes
N10 H10 O2 0.89(2) 1.90(2) 2.7701(17) 167(2) 2_767 yes
N13 H13A O1 0.90(2) 2.00(2) 2.7625(17) 141.9(19) 1_445 yes
N14 H14A N8 0.84(2) 2.22(2) 3.0459(19) 167.5(19) 1_455 yes
N14 H14B O7 0.88(2) 2.02(2) 2.9045(17) 175(2) 2_667 yes
N16 H16A N3 0.87(2) 2.22(2) 3.0827(19) 168.6(18) 1_565 yes
N16 H16B O1 0.91(3) 2.20(2) 3.0176(18) 149(2) 1_455 yes
N18 H18 O4 0.90(2) 1.92(3) 2.8077(17) 167(2) 2_556 yes
N21 H21A O3 0.92(2) 2.11(2) 3.0057(17) 165.4(19) 2_556 yes
N21 H21B O4 0.81(3) 2.28(3) 3.0769(18) 165(2) 2_656 yes
N21 H21B N3 0.81(3) 2.43(3) 3.0946(18) 140(2) 2_656 yes
N22 H22A N17 0.90(2) 2.04(2) 2.9161(18) 164(2) 1_655 yes
N22 H22B O5 0.85(2) 2.40(2) 3.0158(17) 129.1(19) 1_665 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
O5 N5 C4 C3 30.06(19) . . . . ?
O5 N5 C4 C5 -142.37(13) . . . . ?
O6 N5 C4 C3 -153.82(13) . . . . ?
O6 N5 C4 C5 33.74(18) . . . . ?
O7 N6 C6 C1 -143.91(13) . . . . ?
O7 N6 C6 C5 36.26(18) . . . . ?
O8 N6 C6 C1 38.47(19) . . . . ?
O8 N6 C6 C5 -141.36(13) . . . . ?
N1 C1 C2 C3 -179.45(13) . . . . ?
N1 C1 C6 N6 1.4(2) . . . . ?
N1 C1 C6 C5 -178.77(13) . . . . ?
N2 N1 C1 C2 -137.06(13) . . . . ?
N2 N1 C1 C6 47.9(2) . . . . ?
N3 C3 C4 N5 8.5(2) . . . . ?
N3 C3 C4 C5 -179.50(13) . . . . ?
N4 N3 C3 C2 -143.07(14) . . . . ?
N4 N3 C3 C4 42.3(2) . . . . ?
N5 C4 C5 C6 168.63(12) . . . . ?
C1 N1 N2 O1 -174.99(12) . . . . ?
C1 N1 N2 O2 7.4(2) . . . . ?
C1 C2 C3 N3 -177.27(13) . . . . ?
C1 C2 C3 C4 -2.0(2) . . . . ?
C2 C1 C6 N6 -173.61(12) . . . . ?
C2 C1 C6 C5 6.2(2) . . . . ?
C2 C3 C4 N5 -166.02(13) . . . . ?
C2 C3 C4 C5 6.0(2) . . . . ?
C3 N3 N4 O3 4.2(2) . . . . ?
C3 N3 N4 O4 -177.54(12) . . . . ?
C3 C4 C5 C6 -3.9(2) . . . . ?
C4 C5 C6 N6 177.35(12) . . . . ?
C4 C5 C6 C1 -2.5(2) . . . . ?
C6 C1 C2 C3 -3.9(2) . . . . ?
N8 N7 C7 N12 174.85(14) . . . . ?
N8 N7 C7 N13 -7.1(2) . . . . ?
N8 N7 C8 N9 6.6(3) . . . . ?
N8 N7 C8 N11 -174.87(13) . . . . ?
N9 N10 C9 N11 0.71(16) . . . . ?
N9 N10 C9 N14 179.36(15) . . . . ?
N10 N9 C8 N7 177.32(19) . . . . ?
N10 N9 C8 N11 -1.13(16) . . . . ?
N11 N12 C7 N7 0.45(15) . . . . ?
N11 N12 C7 N13 -177.50(14) . . . . ?
N12 N11 C8 N7 -1.48(16) . . . . ?
N12 N11 C8 N9 177.49(12) . . . . ?
N12 N11 C9 N10 -175.58(16) . . . . ?
N12 N11 C9 N14 5.7(3) . . . . ?
C7 N7 C8 N9 -176.91(19) . . . . ?
C7 N7 C8 N11 1.63(15) . . . . ?
C8 N7 C7 N12 -1.37(17) . . . . ?
C8 N7 C7 N13 176.68(13) . . . . ?
C8 N9 N10 C9 0.23(16) . . . . ?
C8 N11 N12 C7 0.65(15) . . . . ?
C8 N11 C9 N10 -1.33(16) . . . . ?
C8 N11 C9 N14 179.93(15) . . . . ?
C9 N11 N12 C7 174.64(17) . . . . ?
C9 N11 C8 N7 -177.33(12) . . . . ?
C9 N11 C8 N9 1.65(17) . . . . ?
N16 N15 C10 N20 -179.05(13) . . . . ?
N16 N15 C10 N22 -1.8(2) . . . . ?
N16 N15 C11 N17 -0.2(3) . . . . ?
N16 N15 C11 N19 178.80(14) . . . . ?
N17 N18 C12 N19 0.17(16) . . . . ?
N17 N18 C12 N21 179.26(15) . . . . ?
N18 N17 C11 N15 179.23(19) . . . . ?
N18 N17 C11 N19 0.25(16) . . . . ?
N19 N20 C10 N15 1.02(15) . . . . ?
N19 N20 C10 N22 -176.08(14) . . . . ?
N20 N19 C11 N15 -1.80(16) . . . . ?
N20 N19 C11 N17 177.53(12) . . . . ?
N20 N19 C12 N18 -176.83(16) . . . . ?
N20 N19 C12 N21 4.1(3) . . . . ?
C10 N15 C11 N17 -176.79(19) . . . . ?
C10 N15 C11 N19 2.24(15) . . . . ?
C11 N15 C10 N20 -2.15(17) . . . . ?
C11 N15 C10 N22 175.11(13) . . . . ?
C11 N17 N18 C12 -0.25(16) . . . . ?
C11 N19 N20 C10 0.51(15) . . . . ?
C11 N19 C12 N18 -0.01(16) . . . . ?
C11 N19 C12 N21 -179.12(15) . . . . ?
C12 N19 N20 C10 177.19(17) . . . . ?
C12 N19 C11 N15 -179.50(12) . . . . ?
C12 N19 C11 N17 -0.16(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 JS57F
_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 1.897
_oxdiff_exptl_absorpt_empirical_full_min 0.641
