# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_js1020zzb
_database_code_depnum_ccdc_archive 'CCDC 2133005'
loop_
_audit_author_name
_audit_author_address
'Miaomiao Wu'
;Nanjing University of Science and Technology
China
;
_audit_update_record             
;
2022-01-07 deposited with the CCDC.	2024-09-03 downloaded from the CCDC.
;
_audit_creation_date             2020-11-06
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.11.05 svn.r0a1fe1be for OlexSys, GUI svn.r6182)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
''
staples@chemistry.msu.edu
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C8 H3 N7 O9'
_chemical_formula_sum            'C8 H3 N7 O9'
_chemical_formula_weight         341.17
_chemical_melting_point          ?
_chemical_oxdiff_formula         C8H3N7O9
_chemical_oxdiff_usercomment     QY0044
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           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   12.0361(2)
_cell_length_b                   9.5416(2)
_cell_length_c                   21.1634(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2430.49(9)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    4666
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.7370
_cell_measurement_theta_min      4.1450
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.537
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90720
_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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.865
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1376
_exptl_crystal_recrystallization_method 'used as received'
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_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  0.0374
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            13994
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.144
_diffrn_reflns_theta_min         4.178
_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 0.999
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -43.00  22.00   0.50    2.46    --  -47.57  37.00  90.00  130
  2  ω    -40.00 -14.00   0.50    9.83    --  -86.25  37.00  60.00   52
  3  ω    -64.00  19.00   0.50    2.46    --  -47.57  80.00 122.00  166
  4  ω    -18.00   8.00   0.50    2.46    --   47.57 -19.00   0.00   52
  5  ω     50.00  82.00   0.50    9.83    --  107.11 -69.00 113.00   64
  6  ω     39.00  65.00   0.50    9.83    --  107.11 -57.00  30.00   52
  7  ω     35.00  60.00   0.50    9.83    --  107.11 -57.00   0.00   50
  8  ω     37.00  64.00   0.50    9.83    --  107.11 -57.00  60.00   54
  9  ω     96.00 122.00   0.50    9.83    --  107.11  19.00 -30.00   52
 10  ω    148.00 178.00   0.50    9.83    --  107.11  19.00 -30.00   60
 11  ω    128.00 178.00   0.50    9.83    --  107.11  77.00   0.00  100
 12  ω    144.00 177.00   0.50    9.83    --  107.11  80.00 122.00   66
 13  ω    131.00 173.00   0.50    9.83    --  107.11  57.00 150.00   84
 14  ω    104.00 138.00   0.50    9.83    --  107.11  80.00 122.00   68
 15  ω     96.00 178.00   0.50    9.83    --  107.11  19.00 -60.00  164
 16  ω     37.00  64.00   0.50    9.83    --  107.11 -57.00-120.00   54
 17  ω     35.00  60.00   0.50    9.83    --  107.11 -57.00 -90.00   50
 18  ω     37.00  63.00   0.50    9.83    --  107.11 -57.00 150.00   52
 19  ω    -11.00  14.00   0.50    2.46    --  -47.57  19.00-120.00   50
 20  ω   -119.00 -92.00   0.50    9.83    --  -86.25 -73.00-119.00   54
 21  ω   -150.00-125.00   0.50    9.83    --  -86.25 -37.00-150.00   50
 22  ω   -155.00-127.00   0.50    9.83    --  -86.25 -57.00  90.00   56
 23  ω   -129.00 -67.00   0.50    9.83    --  -86.25 -69.00 113.00  124
;
_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      0.0595433000
_diffrn_orient_matrix_UB_12      -0.0674850000
_diffrn_orient_matrix_UB_13      -0.0568189000
_diffrn_orient_matrix_UB_21      -0.0848374000
_diffrn_orient_matrix_UB_22      -0.1207927000
_diffrn_orient_matrix_UB_23      0.0003061000
_diffrn_orient_matrix_UB_31      -0.0750086000
_diffrn_orient_matrix_UB_32      0.0833010000
_diffrn_orient_matrix_UB_33      -0.0455154000
_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                2284
_reflns_number_total             2520
_reflns_odcompleteness_completeness 99.96
_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         0.204
_refine_diff_density_min         -0.268
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     221
_refine_ls_number_reflns         2520
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0306
_refine_ls_restrained_S_all      1.073
_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)+(0.0335P)²+1.1768P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0746
_refine_ls_wR_factor_ref         0.0767
_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
2.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C7(H7)
;
_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 0.39024(8) 0.42174(9) 0.48695(4) 0.0150(2) Uani 1 1 d . . . . .
O2 O 0.29513(8) 0.64601(10) 0.66135(4) 0.0169(2) Uani 1 1 d . . . . .
O3 O 0.28630(8) 0.41829(10) 0.66371(4) 0.0179(2) Uani 1 1 d . . . . .
O4 O 0.54156(8) 0.17190(11) 0.48551(4) 0.0208(2) Uani 1 1 d . . . . .
O5 O 0.59729(8) 0.01176(10) 0.41975(5) 0.0212(2) Uani 1 1 d . . . . .
O6 O 0.57714(11) 0.11492(13) 0.19861(5) 0.0354(3) Uani 1 1 d . . . . .
O7 O 0.47340(9) 0.28609(11) 0.16665(5) 0.0239(2) Uani 1 1 d . . . . .
O8 O 0.18589(9) 0.45054(12) 0.30323(5) 0.0295(3) Uani 1 1 d . . . . .
O9 O 0.20964(9) 0.44906(12) 0.40429(5) 0.0274(3) Uani 1 1 d . . . . .
N1 N 0.29847(9) 0.29530(12) 0.55310(5) 0.0142(2) Uani 1 1 d . . . . .
H1 H 0.2686(16) 0.263(2) 0.5870(10) 0.030(5) Uiso 1 1 d . . . . .
N2 N 0.30085(9) 0.21852(11) 0.49727(5) 0.0150(2) Uani 1 1 d . . . . .
N3 N 0.36274(9) 0.53333(11) 0.58002(5) 0.0151(2) Uani 1 1 d . . . . .
N4 N 0.31261(9) 0.52891(11) 0.63719(5) 0.0134(2) Uani 1 1 d . . . . .
N5 N 0.54404(9) 0.11684(12) 0.43328(5) 0.0152(2) Uani 1 1 d . . . . .
N6 N 0.50745(10) 0.20650(12) 0.20726(5) 0.0185(2) Uani 1 1 d . . . . .
N7 N 0.23578(9) 0.41511(12) 0.35078(5) 0.0167(2) Uani 1 1 d . . . . .
C1 C 0.34956(10) 0.41741(13) 0.54617(6) 0.0134(2) Uani 1 1 d . . . . .
C2 C 0.35613(10) 0.29779(13) 0.46034(6) 0.0132(2) Uani 1 1 d . . . . .
C3 C 0.39020(10) 0.26944(13) 0.39449(6) 0.0133(2) Uani 1 1 d . . . . .
C4 C 0.48097(10) 0.18319(13) 0.38142(6) 0.0131(2) Uani 1 1 d . . . . .
C5 C 0.51885(10) 0.15794(13) 0.32080(6) 0.0144(3) Uani 1 1 d . . . . .
H5 H 0.579203 0.099380 0.313321 0.017 Uiso 1 1 calc R U . . .
C6 C 0.46358(11) 0.22303(13) 0.27191(6) 0.0144(3) Uani 1 1 d . . . . .
C7 C 0.37005(11) 0.30499(13) 0.28066(6) 0.0151(3) Uani 1 1 d . . . . .
H7 H 0.332337 0.344453 0.246686 0.018 Uiso 1 1 calc R U . . .
C8 C 0.33517(10) 0.32560(13) 0.34220(6) 0.0142(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 C1 1.3460(15) . ?
O1 C2 1.3727(15) . ?
O2 N4 1.2466(14) . ?
O3 N4 1.2367(14) . ?
O4 N5 1.2242(15) . ?
O5 N5 1.2239(15) . ?
O6 N6 1.2250(16) . ?
O7 N6 1.2179(15) . ?
O8 N7 1.2196(15) . ?
O9 N7 1.2192(15) . ?
N1 H1 0.86(2) . ?
N1 N2 1.3905(15) . ?
N1 C1 1.3256(17) . ?
N2 C2 1.2750(17) . ?
N3 N4 1.3527(15) . ?
N3 C1 1.3274(17) . ?
N5 C4 1.4770(16) . ?
N6 C6 1.4750(16) . ?
N7 C8 1.4810(16) . ?
C2 C3 1.4778(17) . ?
C3 C4 1.3954(18) . ?
C3 C8 1.3966(18) . ?
C4 C5 1.3828(18) . ?
C5 H5 0.9300 . ?
C5 C6 1.3780(18) . ?
C6 C7 1.3832(18) . ?
C7 H7 0.9300 . ?
C7 C8 1.3823(18) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 O1 C2 104.28(10) . . ?
N2 N1 H1 121.8(13) . . ?
C1 N1 H1 127.1(13) . . ?
C1 N1 N2 111.07(10) . . ?
C2 N2 N1 102.65(10) . . ?
C1 N3 N4 113.80(10) . . ?
O2 N4 N3 114.47(10) . . ?
O3 N4 O2 122.39(10) . . ?
O3 N4 N3 123.15(11) . . ?
O4 N5 C4 118.32(11) . . ?
O5 N5 O4 125.14(11) . . ?
O5 N5 C4 116.51(11) . . ?
O6 N6 C6 117.38(11) . . ?
O7 N6 O6 124.74(12) . . ?
O7 N6 C6 117.87(11) . . ?
O8 N7 O9 124.45(11) . . ?
O8 N7 C8 117.15(11) . . ?
O9 N7 C8 118.40(11) . . ?
N1 C1 O1 107.39(11) . . ?
N1 C1 N3 136.73(12) . . ?
N3 C1 O1 115.69(11) . . ?
O1 C2 C3 117.49(11) . . ?
N2 C2 O1 114.57(11) . . ?
N2 C2 C3 127.90(12) . . ?
C4 C3 C2 120.80(11) . . ?
C4 C3 C8 116.14(11) . . ?
C8 C3 C2 123.06(11) . . ?
C3 C4 N5 120.53(11) . . ?
C5 C4 N5 116.44(11) . . ?
C5 C4 C3 123.01(12) . . ?
C4 C5 H5 121.3 . . ?
C6 C5 C4 117.32(12) . . ?
C6 C5 H5 121.3 . . ?
C5 C6 N6 118.39(11) . . ?
C7 C6 N6 118.43(11) . . ?
C7 C6 C5 123.17(12) . . ?
C6 C7 H7 121.5 . . ?
C6 C7 C8 116.99(12) . . ?
C8 C7 H7 121.5 . . ?
C3 C8 N7 120.47(11) . . ?
C7 C8 N7 116.29(11) . . ?
C7 C8 C3 123.22(12) . . ?

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
N1 H1 O2 0.86(2) 2.07(2) 2.9234(15) 168.7(18) 8_655 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 C2 C3 C4 98.97(14) . . . . ?
O1 C2 C3 C8 -81.06(15) . . . . ?
O4 N5 C4 C3 -24.13(17) . . . . ?
O4 N5 C4 C5 154.14(12) . . . . ?
O5 N5 C4 C3 157.61(11) . . . . ?
O5 N5 C4 C5 -24.12(16) . . . . ?
O6 N6 C6 C5 13.80(18) . . . . ?
O6 N6 C6 C7 -167.25(13) . . . . ?
O7 N6 C6 C5 -164.97(12) . . . . ?
O7 N6 C6 C7 13.98(18) . . . . ?
O8 N7 C8 C3 -173.66(12) . . . . ?
O8 N7 C8 C7 7.78(17) . . . . ?
O9 N7 C8 C3 6.77(18) . . . . ?
O9 N7 C8 C7 -171.80(12) . . . . ?
N1 N2 C2 O1 -0.38(14) . . . . ?
N1 N2 C2 C3 177.21(12) . . . . ?
N2 N1 C1 O1 -2.34(14) . . . . ?
N2 N1 C1 N3 172.03(14) . . . . ?
N2 C2 C3 C4 -78.56(17) . . . . ?
N2 C2 C3 C8 101.41(17) . . . . ?
N4 N3 C1 O1 174.71(10) . . . . ?
N4 N3 C1 N1 0.7(2) . . . . ?
N5 C4 C5 C6 -177.70(11) . . . . ?
N6 C6 C7 C8 -176.03(11) . . . . ?
C1 O1 C2 N2 -0.98(14) . . . . ?
C1 O1 C2 C3 -178.84(11) . . . . ?
C1 N1 N2 C2 1.68(14) . . . . ?
C1 N3 N4 O2 -159.67(11) . . . . ?
C1 N3 N4 O3 20.52(16) . . . . ?
C2 O1 C1 N1 1.96(13) . . . . ?
C2 O1 C1 N3 -173.77(11) . . . . ?
C2 C3 C4 N5 0.83(18) . . . . ?
C2 C3 C4 C5 -177.33(12) . . . . ?
C2 C3 C8 N7 -1.78(19) . . . . ?
C2 C3 C8 C7 176.68(12) . . . . ?
C3 C4 C5 C6 0.53(19) . . . . ?
C4 C3 C8 N7 178.19(11) . . . . ?
C4 C3 C8 C7 -3.35(18) . . . . ?
C4 C5 C6 N6 175.43(11) . . . . ?
C4 C5 C6 C7 -3.47(19) . . . . ?
C5 C6 C7 C8 2.87(19) . . . . ?
C6 C7 C8 N7 179.23(11) . . . . ?
C6 C7 C8 C3 0.71(19) . . . . ?
C8 C3 C4 N5 -179.14(11) . . . . ?
C8 C3 C4 C5 2.70(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 QY-0045
_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 1.828
_oxdiff_exptl_absorpt_empirical_full_min 0.673
####################################################################### 
# 
# 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_a_a
_database_code_depnum_ccdc_archive 'CCDC 2286868'
loop_
_audit_author_name
_audit_author_address
'Yucong Chen'
;Nanjing University of Science and Technology
China
;
_audit_update_record             
;
2024-08-31 deposited with the CCDC.	2024-09-03 downloaded from the CCDC.
;
_audit_creation_date             2024-08-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H4 N12 O14, 2.5(C4 H8 O2)'
_chemical_formula_sum            'C26 H24 N12 O19'
_chemical_formula_weight         808.57
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   8.217(2)
_cell_length_b                   9.115(2)
_cell_length_c                   12.762(4)
_cell_angle_alpha                87.690(9)
_cell_angle_beta                 75.875(9)
_cell_angle_gamma                67.078(6)
_cell_volume                     852.1(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    6230
_cell_measurement_temperature    301.00
_cell_measurement_theta_max      26.11
_cell_measurement_theta_min      2.17
_shelx_estimated_absorpt_T_max   0.990
_shelx_estimated_absorpt_T_min   0.982
_exptl_absorpt_coefficient_mu    0.137
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             416
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_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  0.0883
_diffrn_reflns_av_unetI/netI     0.0446
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            31063
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.943
_diffrn_reflns_theta_min         2.431
_diffrn_ambient_temperature      301.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2557
_reflns_number_total             3699
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.731
_refine_diff_density_min         -0.346
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         3699
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0877
_refine_ls_R_factor_gt           0.0579
_refine_ls_restrained_S_all      1.035
_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)+(0.0830P)²+0.5273P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1527
_refine_ls_wR_factor_ref         0.1770
_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, All C(H,H) groups
2. Rigid body (RIGU) restrains
 O2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O5
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Fixed Sof: O2(0.5) C5(0.5) H5A(0.5) H5B(0.5) C11(0.5) H11A(0.5) H11B(0.5)
 O5(0.5) O9(0.5) C3(0.5) H3A(0.5) H3B(0.5) C7(0.5) H7A(0.5) H7B(0.5) C13(0.5)
 H13A(0.5) H13B(0.5) C15(0.5) H15A(0.5) H15B(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C9(H9A,H9B), C5(H5A,H5B), C11(H11A,H11B), C3(H3A,H3B), C7(H7A,
 H7B), C13(H13A,H13B), C15(H15A,H15B)
4.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C16(H16)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.4464(2) 0.84847(19) 0.36993(13) 0.0377(4) Uani 1 1 d . . . . .
O3 O 0.7608(3) 0.6335(3) 0.2134(2) 0.0796(8) Uani 1 1 d . . . . .
O4 O 0.4162(3) 0.2370(2) 0.03906(17) 0.0596(6) Uani 1 1 d . . . . .
O6 O 0.1631(3) 0.3063(3) 0.16183(19) 0.0619(6) Uani 1 1 d . . . . .
O7 O 0.0836(3) 0.9411(3) 0.3548(2) 0.0879(9) Uani 1 1 d . . . . .
O10 O 0.8300(3) 0.4878(3) 0.06988(19) 0.0691(7) Uani 1 1 d . . . . .
O11 O -0.0887(3) 0.8380(3) 0.3180(2) 0.0709(7) Uani 1 1 d . . . . .
N1 N 0.5004(3) 1.0443(2) 0.46102(16) 0.0384(5) Uani 1 1 d . . . . .
N2 N 0.4406(4) 0.9574(3) 0.21296(18) 0.0506(6) Uani 1 1 d . . . . .
N3 N 0.0594(3) 0.8382(3) 0.31245(19) 0.0468(5) Uani 1 1 d . . . . .
N4 N 0.3022(3) 0.3222(3) 0.11591(18) 0.0430(5) Uani 1 1 d . . . . .
N5 N 0.4712(4) 1.0548(3) 0.28139(19) 0.0514(6) Uani 1 1 d . . . . .
N6 N 0.7240(3) 0.5633(3) 0.15076(19) 0.0447(5) Uani 1 1 d . . . . .
C1 C 0.4265(3) 0.8414(3) 0.26867(19) 0.0353(5) Uani 1 1 d . . . . .
C4 C 0.5107(3) 0.4482(3) 0.13201(18) 0.0360(5) Uani 1 1 d . . . . .
H4 H 0.608310 0.362852 0.090900 0.043 Uiso 1 1 calc R U . . .
C6 C 0.4736(3) 0.9857(3) 0.3708(2) 0.0372(5) Uani 1 1 d . . . . .
C8 C 0.5346(3) 0.5738(3) 0.17257(18) 0.0334(5) Uani 1 1 d . . . . .
C10 C 0.3358(3) 0.4547(3) 0.15513(18) 0.0351(5) Uani 1 1 d . . . . .
C12 C 0.2196(3) 0.7051(3) 0.25010(19) 0.0345(5) Uani 1 1 d . . . . .
C14 C 0.3929(3) 0.7059(3) 0.23234(18) 0.0324(5) Uani 1 1 d . . . . .
C16 C 0.1882(3) 0.5808(3) 0.21315(19) 0.0366(5) Uani 1 1 d . . . . .
H16 H 0.070985 0.582410 0.227066 0.044 Uiso 1 1 calc R U . . .
O8 O 0.1137(3) 0.8636(3) 0.0403(2) 0.0722(7) Uani 1 1 d . . . . .
C2 C -0.0672(5) 0.8886(4) 0.0386(3) 0.0745(10) Uani 1 1 d . . . . .
H2A H -0.147960 0.936098 0.108480 0.089 Uiso 1 1 calc R U . . .
H2B H -0.072819 0.786052 0.027934 0.089 Uiso 1 1 calc R U . . .
C9 C 0.1317(6) 1.0103(4) 0.0445(4) 0.0789(11) Uani 1 1 d . . . . .
H9A H 0.259082 0.990442 0.036663 0.095 Uiso 1 1 calc R U . . .
H9B H 0.063583 1.065199 0.114737 0.095 Uiso 1 1 calc R U . . .
O2 O 0.121(3) 0.586(2) 0.4617(11) 0.076(4) Uani 0.5 1 d . . P A 1
C5 C -0.0453(11) 0.6474(9) 0.5499(6) 0.075(2) Uani 0.5 1 d . . P A 1
H5A H -0.096290 0.763097 0.552546 0.090 Uiso 0.5 1 calc R U P A 1
H5B H -0.014720 0.614517 0.618228 0.090 Uiso 0.5 1 calc R U P A 1
C11 C 0.1842(11) 0.4118(9) 0.4646(7) 0.081(2) Uani 0.5 1 d . . P A 1
H11A H 0.213436 0.380033 0.533410 0.097 Uiso 0.5 1 calc R U P A 1
H11B H 0.294905 0.362667 0.407747 0.097 Uiso 0.5 1 calc R U P A 1
O5 O 0.151(3) 0.597(3) 0.4733(15) 0.087(5) Uani 0.5 1 d . . P A -1
O9 O 0.3673(9) 0.5620(7) 0.6198(5) 0.0913(17) Uani 0.5 1 d . . P A -1
C3 C 0.2131(13) 0.7051(10) 0.6225(7) 0.085(2) Uani 0.5 1 d . . P A -1
H3A H 0.251082 0.782983 0.581296 0.103 Uiso 0.5 1 calc R U P A -1
H3B H 0.156705 0.748402 0.696729 0.103 Uiso 0.5 1 calc R U P A -1
C7 C 0.0761(12) 0.6744(10) 0.5755(6) 0.0746(19) Uani 0.5 1 d . . P A -1
H7A H 0.023994 0.610400 0.623905 0.089 Uiso 0.5 1 calc R U P A -1
H7B H -0.022161 0.775528 0.571438 0.089 Uiso 0.5 1 calc R U P A -1
C13 C 0.3058(12) 0.4571(9) 0.4704(7) 0.079(2) Uani 0.5 1 d . . P A -1
H13A H 0.359242 0.412114 0.396427 0.095 Uiso 0.5 1 calc R U P A -1
H13B H 0.269886 0.379662 0.513612 0.095 Uiso 0.5 1 calc R U P A -1
C15 C 0.4430(12) 0.4871(11) 0.5118(7) 0.081(2) Uani 0.5 1 d . . P A -1
H15A H 0.544696 0.386752 0.512186 0.097 Uiso 0.5 1 calc R U P A -1
H15B H 0.488820 0.555325 0.463954 0.097 Uiso 0.5 1 calc R U P A -1


_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 C1 1.349(3) . ?
O1 C6 1.355(3) . ?
O3 N6 1.204(3) . ?
O4 N4 1.220(3) . ?
O6 N4 1.211(3) . ?
O7 N3 1.204(3) . ?
O10 N6 1.204(3) . ?
O11 N3 1.202(3) . ?
N1 N1 1.256(4) 2_676 ?
N1 C6 1.387(3) . ?
N2 N5 1.399(3) . ?
N2 C1 1.277(3) . ?
N3 C12 1.470(3) . ?
N4 C10 1.470(3) . ?
N5 C6 1.281(3) . ?
N6 C8 1.478(3) . ?
C1 C14 1.480(3) . ?
C4 H4 0.9300 . ?
C4 C8 1.375(3) . ?
C4 C10 1.372(3) . ?
C8 C14 1.391(3) . ?
C10 C16 1.373(3) . ?
C12 C14 1.389(3) . ?
C12 C16 1.379(3) . ?
C16 H16 0.9300 . ?
O8 C2 1.419(4) . ?
O8 C9 1.406(4) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C9 1.439(5) 2_575 ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
O2 C5 1.466(18) . ?
O2 C11 1.47(2) . ?
O2 C7 1.58(2) . ?
O2 C13 1.54(2) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C11 1.490(12) 2_566 ?
C5 O5 1.57(2) . ?
C5 C7 1.232(11) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 O5 1.60(2) . ?
C11 C13 1.238(12) . ?
O5 C7 1.39(2) . ?
O5 C13 1.40(2) . ?
O9 C3 1.414(11) . ?
O9 C15 1.442(11) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C7 1.515(12) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C15 1.472(12) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 O1 C6 101.12(18) . . ?
N1 N1 C6 112.9(2) 2_676 . ?
C1 N2 N5 105.7(2) . . ?
O7 N3 C12 118.4(2) . . ?
O11 N3 O7 123.7(2) . . ?
O11 N3 C12 117.9(2) . . ?
O4 N4 C10 117.5(2) . . ?
O6 N4 O4 124.9(2) . . ?
O6 N4 C10 117.6(2) . . ?
C6 N5 N2 105.6(2) . . ?
O3 N6 C8 118.0(2) . . ?
O10 N6 O3 124.5(2) . . ?
O10 N6 C8 117.5(2) . . ?
O1 C1 C14 119.4(2) . . ?
N2 C1 O1 114.0(2) . . ?
N2 C1 C14 126.6(2) . . ?
C8 C4 H4 121.6 . . ?
C10 C4 H4 121.6 . . ?
C10 C4 C8 116.8(2) . . ?
O1 C6 N1 122.3(2) . . ?
N5 C6 O1 113.6(2) . . ?
N5 C6 N1 124.1(2) . . ?
C4 C8 N6 116.5(2) . . ?
C4 C8 C14 123.9(2) . . ?
C14 C8 N6 119.6(2) . . ?
C4 C10 N4 119.3(2) . . ?
C4 C10 C16 123.0(2) . . ?
C16 C10 N4 117.7(2) . . ?
C14 C12 N3 120.5(2) . . ?
C16 C12 N3 116.6(2) . . ?
C16 C12 C14 122.8(2) . . ?
C8 C14 C1 121.3(2) . . ?
C12 C14 C1 122.9(2) . . ?
C12 C14 C8 115.7(2) . . ?
C10 C16 C12 117.7(2) . . ?
C10 C16 H16 121.1 . . ?
C12 C16 H16 121.1 . . ?
C9 O8 C2 110.5(3) . . ?
O8 C2 H2A 108.9 . . ?
O8 C2 H2B 108.9 . . ?
O8 C2 C9 113.6(3) . 2_575 ?
H2A C2 H2B 107.7 . . ?
C9 C2 H2A 108.9 2_575 . ?
C9 C2 H2B 108.9 2_575 . ?
O8 C9 C2 112.5(3) . 2_575 ?
O8 C9 H9A 109.1 . . ?
O8 C9 H9B 109.1 . . ?
C2 C9 H9A 109.1 2_575 . ?
C2 C9 H9B 109.1 2_575 . ?
H9A C9 H9B 107.8 . . ?
C5 O2 C11 104.5(10) . . ?
C5 O2 C7 47.6(6) . . ?
C5 O2 C13 125.7(11) . . ?
C11 O2 C7 113.8(10) . . ?
C11 O2 C13 48.5(8) . . ?
C13 O2 C7 95.6(12) . . ?
O2 C5 H5A 109.3 . . ?
O2 C5 H5B 109.3 . . ?
O2 C5 C11 111.7(10) . 2_566 ?
O2 C5 O5 13.2(16) . . ?
H5A C5 H5B 107.9 . . ?
C11 C5 H5A 109.3 2_566 . ?
C11 C5 H5B 109.3 2_566 . ?
C11 C5 O5 124.5(10) 2_566 . ?
O5 C5 H5A 104.7 . . ?
O5 C5 H5B 99.9 . . ?
C7 C5 O2 71.1(10) . . ?
C7 C5 H5A 79.8 . . ?
C7 C5 H5B 59.5 . . ?
C7 C5 C11 168.0(8) . 2_566 ?
C7 C5 O5 57.9(9) . . ?
O2 C11 C5 112.3(10) . 2_566 ?
O2 C11 H11A 109.1 . . ?
O2 C11 H11B 109.1 . . ?
O2 C11 O5 12.6(16) . . ?
C5 C11 H11A 109.1 2_566 . ?
C5 C11 H11B 109.1 2_566 . ?
C5 C11 O5 124.3(10) 2_566 . ?
H11A C11 H11B 107.9 . . ?
O5 C11 H11A 99.7 . . ?
O5 C11 H11B 105.5 . . ?
C13 C11 O2 68.9(10) . . ?
C13 C11 C5 176.1(9) . 2_566 ?
C13 C11 H11A 73.4 . . ?
C13 C11 H11B 67.1 . . ?
C13 C11 O5 57.2(10) . . ?
C5 O5 C11 94.0(12) . . ?
C7 O5 C5 48.8(8) . . ?
C7 O5 C11 117.1(13) . . ?
C7 O5 C13 112.3(14) . . ?
C13 O5 C5 129.0(14) . . ?
C13 O5 C11 48.1(9) . . ?
C3 O9 C15 110.6(6) . . ?
O9 C3 H3A 109.5 . . ?
O9 C3 H3B 109.5 . . ?
O9 C3 C7 110.5(7) . . ?
H3A C3 H3B 108.1 . . ?
C7 C3 H3A 109.5 . . ?
C7 C3 H3B 109.5 . . ?
O2 C7 H7A 101.8 . . ?
O2 C7 H7B 103.2 . . ?
C5 C7 O2 61.4(9) . . ?
C5 C7 O5 73.3(11) . . ?
C5 C7 C3 172.3(8) . . ?
C5 C7 H7A 64.2 . . ?
C5 C7 H7B 71.5 . . ?
O5 C7 O2 11.9(16) . . ?
O5 C7 C3 113.2(12) . . ?
O5 C7 H7A 108.9 . . ?
O5 C7 H7B 108.9 . . ?
C3 C7 O2 125.1(9) . . ?
C3 C7 H7A 108.9 . . ?
C3 C7 H7B 108.9 . . ?
H7A C7 H7B 107.8 . . ?
O2 C13 H13A 101.8 . . ?
O2 C13 H13B 102.6 . . ?
C11 C13 O2 62.6(9) . . ?
C11 C13 O5 74.6(11) . . ?
C11 C13 H13A 83.9 . . ?
C11 C13 H13B 52.5 . . ?
C11 C13 C15 161.1(9) . . ?
O5 C13 O2 13.0(17) . . ?
O5 C13 H13A 109.2 . . ?
O5 C13 H13B 109.2 . . ?
O5 C13 C15 111.9(12) . . ?
H13A C13 H13B 107.9 . . ?
C15 C13 O2 124.8(10) . . ?
C15 C13 H13A 109.2 . . ?
C15 C13 H13B 109.2 . . ?
O9 C15 C13 111.4(7) . . ?
O9 C15 H15A 109.3 . . ?
O9 C15 H15B 109.3 . . ?
C13 C15 H15A 109.3 . . ?
C13 C15 H15B 109.3 . . ?
H15A C15 H15B 108.0 . . ?

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 C1 C14 C8 -97.0(3) . . . . ?
O1 C1 C14 C12 86.5(3) . . . . ?
O3 N6 C8 C4 -153.4(3) . . . . ?
O3 N6 C8 C14 26.0(4) . . . . ?
O4 N4 C10 C4 -21.7(3) . . . . ?
O4 N4 C10 C16 157.8(2) . . . . ?
O6 N4 C10 C4 158.7(2) . . . . ?
O6 N4 C10 C16 -21.8(3) . . . . ?
O7 N3 C12 C14 -5.8(4) . . . . ?
O7 N3 C12 C16 172.9(3) . . . . ?
O10 N6 C8 C4 28.4(3) . . . . ?
O10 N6 C8 C14 -152.2(2) . . . . ?
O11 N3 C12 C14 174.0(3) . . . . ?
O11 N3 C12 C16 -7.3(4) . . . . ?
N1 N1 C6 O1 1.2(4) 2_676 . . . ?
N1 N1 C6 N5 -179.2(3) 2_676 . . . ?
N2 N5 C6 O1 -0.2(3) . . . . ?
N2 N5 C6 N1 -179.9(2) . . . . ?
N2 C1 C14 C8 82.6(3) . . . . ?
N2 C1 C14 C12 -94.0(3) . . . . ?
N3 C12 C14 C1 -3.4(4) . . . . ?
N3 C12 C14 C8 179.8(2) . . . . ?
N3 C12 C16 C10 -179.7(2) . . . . ?
N4 C10 C16 C12 179.9(2) . . . . ?
N5 N2 C1 O1 -0.6(3) . . . . ?
N5 N2 C1 C14 179.8(2) . . . . ?
N6 C8 C14 C1 4.0(3) . . . . ?
N6 C8 C14 C12 -179.2(2) . . . . ?
C1 O1 C6 N1 179.6(2) . . . . ?
C1 O1 C6 N5 -0.1(3) . . . . ?
C1 N2 N5 C6 0.5(3) . . . . ?
C4 C8 C14 C1 -176.6(2) . . . . ?
C4 C8 C14 C12 0.1(3) . . . . ?
C4 C10 C16 C12 -0.6(4) . . . . ?
C6 O1 C1 N2 0.5(3) . . . . ?
C6 O1 C1 C14 -179.9(2) . . . . ?
C8 C4 C10 N4 -178.7(2) . . . . ?
C8 C4 C10 C16 1.7(4) . . . . ?
C10 C4 C8 N6 177.8(2) . . . . ?
C10 C4 C8 C14 -1.5(4) . . . . ?
C14 C12 C16 C10 -1.0(4) . . . . ?
C16 C12 C14 C1 177.9(2) . . . . ?
C16 C12 C14 C8 1.2(3) . . . . ?
C2 O8 C9 C2 -51.9(5) . . . 2_575 ?
C9 O8 C2 C9 52.5(5) . . . 2_575 ?
O2 C5 O5 C11 -57(6) . . . . ?
O2 C5 O5 C7 180(7) . . . . ?
O2 C5 O5 C13 -94(7) . . . . ?
O2 C5 C7 O5 -0.1(16) . . . . ?
O2 C11 O5 C5 61(5) . . . . ?
O2 C11 O5 C7 106(6) . . . . ?
O2 C11 O5 C13 -157(6) . . . . ?
O2 C11 C13 O5 5.2(13) . . . . ?
O2 C11 C13 C15 118(3) . . . . ?
O2 C13 C15 O9 56.5(11) . . . . ?
C5 O2 C11 C5 58.7(14) . . . 2_566 ?
C5 O2 C11 O5 -105(5) . . . . ?
C5 O2 C11 C13 -125.2(14) . . . . ?
C5 O2 C7 O5 180(7) . . . . ?
C5 O2 C7 C3 175.1(11) . . . . ?
C5 O2 C13 C11 77.0(17) . . . . ?
C5 O2 C13 O5 -80(5) . . . . ?
C5 O2 C13 C15 -82.6(19) . . . . ?
C5 C11 O5 C5 42.7(14) 2_566 . . . ?
C5 C11 O5 C7 87.8(18) 2_566 . . . ?
C5 C11 O5 C13 -175.7(11) 2_566 . . . ?
C5 O5 C7 O2 0(7) . . . . ?
C5 O5 C7 C3 175.6(10) . . . . ?
C5 O5 C13 O2 74(5) . . . . ?
C5 O5 C13 C11 52.9(19) . . . . ?
C5 O5 C13 C15 -108.4(19) . . . . ?
C11 O2 C5 C11 -58.3(15) . . . 2_566 ?
C11 O2 C5 O5 109(7) . . . . ?
C11 O2 C5 C7 109.2(13) . . . . ?
C11 O2 C7 C5 -88.1(13) . . . . ?
C11 O2 C7 O5 91(7) . . . . ?
C11 O2 C7 C3 86.9(14) . . . . ?
C11 O2 C13 O5 -157(5) . . . . ?
C11 O2 C13 C15 -159.6(11) . . . . ?
C11 C5 O5 C11 -42.8(15) 2_566 . . . ?
C11 C5 O5 C7 -165.9(10) 2_566 . . . ?
C11 C5 O5 C13 -79(2) 2_566 . . . ?
C11 C5 C7 O2 105(4) 2_566 . . . ?
C11 C5 C7 O5 105(4) 2_566 . . . ?
C11 O5 C7 O2 -70(7) . . . . ?
C11 O5 C7 C5 -69.9(15) . . . . ?
C11 O5 C7 C3 105.7(15) . . . . ?
C11 O5 C13 O2 21(5) . . . . ?
C11 O5 C13 C15 -161.2(10) . . . . ?
C11 C13 C15 O9 -51(3) . . . . ?
O5 C5 C7 O2 0.1(16) . . . . ?
O5 C11 C13 O2 -5.2(13) . . . . ?
O5 C11 C13 C15 113(3) . . . . ?
O5 C13 C15 O9 55.9(12) . . . . ?
O9 C3 C7 O2 -51.8(13) . . . . ?
O9 C3 C7 O5 -52.8(13) . . . . ?
C3 O9 C15 C13 -56.2(8) . . . . ?
C7 O2 C5 C11 -167.5(9) . . . 2_566 ?
C7 O2 C5 O5 0(6) . . . . ?
C7 O2 C11 C5 108.4(13) . . . 2_566 ?
C7 O2 C11 O5 -55(5) . . . . ?
C7 O2 C11 C13 -75.6(13) . . . . ?
C7 O2 C13 C11 117.1(9) . . . . ?
C7 O2 C13 O5 -40(5) . . . . ?
C7 O2 C13 C15 -42.5(12) . . . . ?
C7 C5 O5 C11 123.1(13) . . . . ?
C7 C5 O5 C13 87(2) . . . . ?
C7 O5 C13 O2 128(6) . . . . ?
C7 O5 C13 C11 107.1(16) . . . . ?
C7 O5 C13 C15 -54.1(18) . . . . ?
C13 O2 C5 C11 -107.2(17) . . . 2_566 ?
C13 O2 C5 O5 60(6) . . . . ?
C13 O2 C5 C7 60.3(17) . . . . ?
C13 O2 C11 C5 -176.1(10) . . . 2_566 ?
C13 O2 C11 O5 20(5) . . . . ?
C13 O2 C7 C5 -134.9(11) . . . . ?
C13 O2 C7 O5 45(7) . . . . ?
C13 O2 C7 C3 40.2(13) . . . . ?
C13 C11 O5 C5 -141.6(13) . . . . ?
C13 C11 O5 C7 -96.5(17) . . . . ?
C13 O5 C7 O2 -123(8) . . . . ?
C13 O5 C7 C5 -123.0(17) . . . . ?
C13 O5 C7 C3 52.6(18) . . . . ?
C15 O9 C3 C7 53.6(8) . . . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_submission_special_instructions 'No special instructions were received'
