# Supplementary Information (SI) for CrystEngComm.
# 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_exp_8555
_database_code_depnum_ccdc_archive 'CCDC 2299438'
loop_
_audit_author_name
_audit_author_address
'Chao Zhang'
;Beijing Institute of Technology
China
;
_audit_update_record             
;
2023-10-05 deposited with the CCDC.	2024-07-31 downloaded from the CCDC.
;
_audit_creation_date             2023-05-31
_audit_creation_method           
;
  Olex2 1.1
  (compiled 2011.02.15 svn.r1672, GUI svn.r3494)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C5 H3 N9 O6'
_chemical_formula_sum            'C5 H3 N9 O6'
_chemical_formula_weight         285.16
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   9.4075(6)
_cell_length_b                   10.5966(7)
_cell_length_c                   10.7909(7)
_cell_angle_alpha                75.498(6)
_cell_angle_beta                 87.290(5)
_cell_angle_gamma                88.701(5)
_cell_volume                     1040.21(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2684
_cell_measurement_temperature    117.40(14)
_cell_measurement_theta_max      28.2540
_cell_measurement_theta_min      3.7460
_exptl_absorpt_coefficient_mu    0.166
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.98074
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.821
_exptl_crystal_density_meas      1.821
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bar
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.13
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_av_unetI/netI     0.0500
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            7528
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.98
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      117.40(14)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0971
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9979
_diffrn_measured_fraction_theta_max 0.8044
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega    1.00   49.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       16.0852   57.0000    0.0000 48

#__ type_ start__ end____ width___ exp.time_
  2 omega    4.00   77.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       16.0852   57.0000   60.0000 73

#__ type_ start__ end____ width___ exp.time_
  3 omega   43.00   74.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       16.0852   57.0000   90.0000 31

#__ type_ start__ end____ width___ exp.time_
  4 omega  -25.00   52.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       16.0852  -99.0000  -90.0000 77

#__ type_ start__ end____ width___ exp.time_
  5 omega  -22.00   13.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -10.8508  -99.0000 -150.0000 35

#__ type_ start__ end____ width___ exp.time_
  6 omega  -11.00   80.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       16.0852   19.0000 -150.0000 91
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0138565000
_diffrn_orient_matrix_UB_12      -0.0656771000
_diffrn_orient_matrix_UB_13      -0.0015513000
_diffrn_orient_matrix_UB_21      -0.0402523000
_diffrn_orient_matrix_UB_22      0.0091740000
_diffrn_orient_matrix_UB_23      -0.0555809000
_diffrn_orient_matrix_UB_31      0.0623465000
_diffrn_orient_matrix_UB_32      0.0195772000
_diffrn_orient_matrix_UB_33      -0.0390756000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                3269
_reflns_number_total             3978
_reflns_odcompleteness_completeness 99.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.07
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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-97 (Sheldrick, 1997)'
_computing_structure_solution    
'A short history of SHELX (Sheldrick, 2007)/Bruker'
_refine_diff_density_max         0.236
_refine_diff_density_min         -0.330
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         3978
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0427
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0389P)²+0.3486P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0953
_refine_ls_wR_factor_ref         0.1039
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O7 O 0.09504(17) 0.88439(15) 0.66231(16) 0.0287(4) Uani 1 1 d . . .
N13 N -0.19498(17) 1.19855(16) 0.59282(16) 0.0157(4) Uani 1 1 d . . .
O11 O 0.06836(17) 1.19274(16) 0.85637(15) 0.0300(4) Uani 1 1 d . . .
O10 O 0.11077(17) 1.24628(16) 0.56232(17) 0.0350(4) Uani 1 1 d . . .
N14 N -0.19511(18) 0.97715(16) 0.63616(17) 0.0184(4) Uani 1 1 d . . .
N15 N -0.31569(18) 1.02757(16) 0.58013(16) 0.0173(4) Uani 1 1 d . . .
H15 H -0.3837 0.9826 0.5630 0.021 Uiso 1 1 calc R . .
O12 O -0.13200(17) 1.08862(17) 0.89147(15) 0.0314(4) Uani 1 1 d . . .
O9 O 0.25154(15) 1.09821(15) 0.67122(15) 0.0271(4) Uani 1 1 d . . .
N17 N 0.13554(18) 1.14489(18) 0.64038(17) 0.0207(4) Uani 1 1 d . . .
N16 N 0.05122(19) 0.92820(17) 0.75117(18) 0.0215(4) Uani 1 1 d . . .
C9 C -0.1269(2) 1.08406(19) 0.64029(19) 0.0157(4) Uani 1 1 d . . .
N10 N -0.53252(18) 1.19154(16) 0.43213(17) 0.0183(4) Uani 1 1 d . . .
O8 O 0.03797(19) 0.87164(16) 0.86326(15) 0.0339(4) Uani 1 1 d . . .
N11 N -0.56676(18) 1.39666(16) 0.42576(17) 0.0196(4) Uani 1 1 d . . .
H11 H -0.6055 1.4730 0.4083 0.023 Uiso 1 1 calc R . .
N18 N -0.02057(19) 1.12227(17) 0.83286(17) 0.0201(4) Uani 1 1 d . . .
N12 N -0.44708(18) 1.36372(16) 0.49329(17) 0.0187(4) Uani 1 1 d . . .
C7 C -0.4315(2) 1.23888(19) 0.49425(19) 0.0147(4) Uani 1 1 d . . .
C8 C -0.3145(2) 1.15809(19) 0.55496(19) 0.0145(4) Uani 1 1 d . . .
C6 C -0.6155(2) 1.2952(2) 0.3905(2) 0.0188(5) Uani 1 1 d . . .
H6 H -0.6960 1.2964 0.3435 0.023 Uiso 1 1 calc R . .
C10 C 0.0060(2) 1.07130(19) 0.7113(2) 0.0170(5) Uani 1 1 d . . .
O6 O -0.54024(17) 1.17711(16) 1.14185(15) 0.0287(4) Uani 1 1 d . . .
O3 O -0.66888(17) 1.33999(15) 0.75308(16) 0.0304(4) Uani 1 1 d . . .
N5 N -0.30007(18) 1.32310(16) 1.02833(16) 0.0178(4) Uani 1 1 d . . .
O2 O -0.63147(16) 1.08181(14) 0.93811(15) 0.0251(4) Uani 1 1 d . . .
N9 N -0.5924(2) 1.26140(18) 1.05784(18) 0.0223(4) Uani 1 1 d . . .
O4 O -0.58863(16) 1.49158(14) 0.83464(16) 0.0264(4) Uani 1 1 d . . .
N2 N 0.06980(18) 1.56774(17) 0.60957(17) 0.0196(4) Uani 1 1 d . . .
H2 H 0.1063 1.5912 0.5328 0.024 Uiso 1 1 calc R . .
N4 N -0.30041(17) 1.38407(16) 0.81022(16) 0.0156(4) Uani 1 1 d . . .
N1 N 0.04377(17) 1.54510(16) 0.81585(16) 0.0173(4) Uani 1 1 d . . .
O1 O -0.44054(17) 1.12724(15) 0.81327(15) 0.0269(4) Uani 1 1 d . . .
N6 N -0.17776(17) 1.38356(16) 0.97793(16) 0.0165(4) Uani 1 1 d . . .
H6A H -0.1085 1.3973 1.0220 0.020 Uiso 1 1 calc R . .
N7 N -0.53038(18) 1.14885(16) 0.88951(16) 0.0179(4) Uani 1 1 d . . .
N3 N -0.05198(18) 1.49828(17) 0.64391(17) 0.0202(4) Uani 1 1 d . . .
O5 O -0.69529(18) 1.33007(17) 1.06681(17) 0.0365(4) Uani 1 1 d . . .
N8 N -0.60075(18) 1.37931(17) 0.82831(17) 0.0193(4) Uani 1 1 d . . .
C4 C -0.3682(2) 1.32606(19) 0.92298(19) 0.0155(4) Uani 1 1 d . . .
C3 C -0.1796(2) 1.41895(19) 0.85027(19) 0.0144(4) Uani 1 1 d . . .
C1 C 0.1240(2) 1.5941(2) 0.7109(2) 0.0177(5) Uani 1 1 d . . .
H1 H 0.2071 1.6405 0.7090 0.021 Uiso 1 1 calc R . .
C2 C -0.0622(2) 1.48770(19) 0.76855(19) 0.0150(4) Uani 1 1 d . . .
C5 C -0.5167(2) 1.2788(2) 0.92663(19) 0.0167(5) 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
O7 N16 1.217(2) . ?
N13 C9 1.352(3) . ?
N13 C8 1.329(3) . ?
O11 N18 1.210(2) . ?
O10 N17 1.213(2) . ?
N14 N15 1.347(2) . ?
N14 C9 1.326(3) . ?
N15 H15 0.8600 . ?
N15 C8 1.341(2) . ?
O12 N18 1.211(2) . ?
O9 N17 1.214(2) . ?
N17 C10 1.528(3) . ?
N16 O8 1.210(2) . ?
N16 C10 1.525(3) . ?
C9 C10 1.483(3) . ?
N10 C7 1.362(3) . ?
N10 C6 1.329(3) . ?
N11 H11 0.8600 . ?
N11 N12 1.361(2) . ?
N11 C6 1.324(3) . ?
N18 C10 1.547(3) . ?
N12 C7 1.325(3) . ?
C7 C8 1.456(3) . ?
C6 H6 0.9300 . ?
O6 N9 1.215(2) . ?
O3 N8 1.214(2) . ?
N5 N6 1.353(2) . ?
N5 C4 1.325(3) . ?
O2 N7 1.217(2) . ?
N9 O5 1.212(2) . ?
N9 C5 1.525(3) . ?
O4 N8 1.217(2) . ?
N2 H2 0.8600 . ?
N2 N3 1.361(2) . ?
N2 C1 1.321(3) . ?
N4 C4 1.355(3) . ?
N4 C3 1.327(3) . ?
N1 C1 1.328(3) . ?
N1 C2 1.362(3) . ?
O1 N7 1.210(2) . ?
N6 H6A 0.8600 . ?
N6 C3 1.335(3) . ?
N7 C5 1.537(3) . ?
N3 C2 1.320(3) . ?
N8 C5 1.537(3) . ?
C4 C5 1.490(3) . ?
C3 C2 1.467(3) . ?
C1 H1 0.9300 . ?

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
C8 N13 C9 101.38(16) . . ?
C9 N14 N15 101.55(16) . . ?
N14 N15 H15 124.9 . . ?
C8 N15 N14 110.18(16) . . ?
C8 N15 H15 124.9 . . ?
O10 N17 O9 127.19(18) . . ?
O10 N17 C10 116.03(17) . . ?
O9 N17 C10 116.73(17) . . ?
O7 N16 C10 113.84(17) . . ?
O8 N16 O7 127.90(19) . . ?
O8 N16 C10 118.24(18) . . ?
N13 C9 C10 124.10(18) . . ?
N14 C9 N13 116.24(18) . . ?
N14 C9 C10 119.07(18) . . ?
C6 N10 C7 102.56(17) . . ?
N12 N11 H11 124.6 . . ?
C6 N11 H11 124.6 . . ?
C6 N11 N12 110.82(17) . . ?
O11 N18 O12 127.82(19) . . ?
O11 N18 C10 117.39(17) . . ?
O12 N18 C10 114.76(17) . . ?
C7 N12 N11 101.59(16) . . ?
N10 C7 C8 122.09(18) . . ?
N12 C7 N10 114.92(17) . . ?
N12 C7 C8 122.99(18) . . ?
N13 C8 N15 110.64(17) . . ?
N13 C8 C7 127.05(17) . . ?
N15 C8 C7 122.30(17) . . ?
N10 C6 H6 124.9 . . ?
N11 C6 N10 110.11(19) . . ?
N11 C6 H6 124.9 . . ?
N17 C10 N18 105.70(15) . . ?
N16 C10 N17 106.06(15) . . ?
N16 C10 N18 108.92(16) . . ?
C9 C10 N17 116.90(17) . . ?
C9 C10 N16 109.56(16) . . ?
C9 C10 N18 109.41(17) . . ?
C4 N5 N6 100.92(16) . . ?
O6 N9 C5 114.02(17) . . ?
O5 N9 O6 127.90(19) . . ?
O5 N9 C5 118.07(18) . . ?
N3 N2 H2 124.8 . . ?
C1 N2 H2 124.8 . . ?
C1 N2 N3 110.38(17) . . ?
C3 N4 C4 101.19(17) . . ?
C1 N1 C2 101.83(18) . . ?
N5 N6 H6A 124.7 . . ?
C3 N6 N5 110.50(16) . . ?
C3 N6 H6A 124.7 . . ?
O2 N7 C5 116.26(17) . . ?
O1 N7 O2 128.03(18) . . ?
O1 N7 C5 115.69(16) . . ?
C2 N3 N2 101.64(16) . . ?
O3 N8 O4 127.44(18) . . ?
O3 N8 C5 117.89(17) . . ?
O4 N8 C5 114.66(17) . . ?
N5 C4 N4 116.60(17) . . ?
N5 C4 C5 122.41(18) . . ?
N4 C4 C5 120.79(18) . . ?
N4 C3 N6 110.77(17) . . ?
N4 C3 C2 126.01(18) . . ?
N6 C3 C2 123.22(18) . . ?
N2 C1 N1 110.79(18) . . ?
N2 C1 H1 124.6 . . ?
N1 C1 H1 124.6 . . ?
N1 C2 C3 122.38(18) . . ?
N3 C2 N1 115.36(18) . . ?
N3 C2 C3 122.26(18) . . ?
N9 C5 N7 106.47(15) . . ?
N9 C5 N8 108.40(16) . . ?
N8 C5 N7 105.68(16) . . ?
C4 C5 N9 112.84(17) . . ?
C4 C5 N7 114.84(17) . . ?
C4 C5 N8 108.23(15) . . ?

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
O7 N16 C10 N17 -56.3(2) . . . . ?
O7 N16 C10 C9 70.7(2) . . . . ?
O7 N16 C10 N18 -169.62(16) . . . . ?
N13 C9 C10 N17 -59.9(3) . . . . ?
N13 C9 C10 N16 179.46(17) . . . . ?
N13 C9 C10 N18 60.1(2) . . . . ?
O11 N18 C10 N17 -8.4(2) . . . . ?
O11 N18 C10 N16 105.23(19) . . . . ?
O11 N18 C10 C9 -135.03(19) . . . . ?
O10 N17 C10 N16 153.81(19) . . . . ?
O10 N17 C10 C9 31.3(3) . . . . ?
O10 N17 C10 N18 -90.6(2) . . . . ?
N14 N15 C8 N13 0.0(2) . . . . ?
N14 N15 C8 C7 179.97(18) . . . . ?
N14 C9 C10 N17 129.3(2) . . . . ?
N14 C9 C10 N16 8.7(3) . . . . ?
N14 C9 C10 N18 -110.7(2) . . . . ?
N15 N14 C9 N13 0.8(2) . . . . ?
N15 N14 C9 C10 172.29(18) . . . . ?
O12 N18 C10 N17 169.66(16) . . . . ?
O12 N18 C10 N16 -76.8(2) . . . . ?
O12 N18 C10 C9 43.0(2) . . . . ?
O9 N17 C10 N16 -28.7(2) . . . . ?
O9 N17 C10 C9 -151.12(19) . . . . ?
O9 N17 C10 N18 86.9(2) . . . . ?
C9 N13 C8 N15 0.5(2) . . . . ?
C9 N13 C8 C7 -179.5(2) . . . . ?
C9 N14 N15 C8 -0.4(2) . . . . ?
N10 C7 C8 N13 164.1(2) . . . . ?
N10 C7 C8 N15 -16.0(3) . . . . ?
O8 N16 C10 N17 124.94(19) . . . . ?
O8 N16 C10 C9 -108.1(2) . . . . ?
O8 N16 C10 N18 11.6(2) . . . . ?
N11 N12 C7 N10 0.1(2) . . . . ?
N11 N12 C7 C8 179.12(18) . . . . ?
N12 N11 C6 N10 0.1(2) . . . . ?
N12 C7 C8 N13 -14.9(3) . . . . ?
N12 C7 C8 N15 165.08(19) . . . . ?
C7 N10 C6 N11 0.0(2) . . . . ?
C8 N13 C9 N14 -0.8(2) . . . . ?
C8 N13 C9 C10 -171.84(19) . . . . ?
C6 N10 C7 N12 0.0(2) . . . . ?
C6 N10 C7 C8 -179.08(18) . . . . ?
C6 N11 N12 C7 -0.1(2) . . . . ?
O6 N9 C5 N7 62.0(2) . . . . ?
O6 N9 C5 N8 175.27(17) . . . . ?
O6 N9 C5 C4 -64.9(2) . . . . ?
O3 N8 C5 N9 -107.2(2) . . . . ?
O3 N8 C5 N7 6.6(2) . . . . ?
O3 N8 C5 C4 130.09(19) . . . . ?
N5 N6 C3 N4 -0.3(2) . . . . ?
N5 N6 C3 C2 179.42(17) . . . . ?
N5 C4 C5 N9 15.0(3) . . . . ?
N5 C4 C5 N7 -107.3(2) . . . . ?
N5 C4 C5 N8 134.9(2) . . . . ?
O2 N7 C5 N9 25.5(2) . . . . ?
O2 N7 C5 N8 -89.69(19) . . . . ?
O2 N7 C5 C4 151.11(17) . . . . ?
O4 N8 C5 N9 73.8(2) . . . . ?
O4 N8 C5 N7 -172.35(16) . . . . ?
O4 N8 C5 C4 -48.9(2) . . . . ?
N2 N3 C2 N1 0.0(2) . . . . ?
N2 N3 C2 C3 179.95(17) . . . . ?
N4 C4 C5 N9 -159.76(18) . . . . ?
N4 C4 C5 N7 78.0(2) . . . . ?
N4 C4 C5 N8 -39.8(2) . . . . ?
N4 C3 C2 N1 165.30(19) . . . . ?
N4 C3 C2 N3 -14.7(3) . . . . ?
O1 N7 C5 N9 -156.02(16) . . . . ?
O1 N7 C5 N8 88.84(19) . . . . ?
O1 N7 C5 C4 -30.4(2) . . . . ?
N6 N5 C4 N4 -0.5(2) . . . . ?
N6 N5 C4 C5 -175.47(17) . . . . ?
N6 C3 C2 N1 -14.3(3) . . . . ?
N6 C3 C2 N3 165.7(2) . . . . ?
N3 N2 C1 N1 0.0(2) . . . . ?
O5 N9 C5 N7 -117.5(2) . . . . ?
O5 N9 C5 N8 -4.2(2) . . . . ?
O5 N9 C5 C4 115.6(2) . . . . ?
C4 N5 N6 C3 0.5(2) . . . . ?
C4 N4 C3 N6 -0.1(2) . . . . ?
C4 N4 C3 C2 -179.74(19) . . . . ?
C3 N4 C4 N5 0.4(2) . . . . ?
C3 N4 C4 C5 175.42(18) . . . . ?
C1 N2 N3 C2 0.0(2) . . . . ?
C1 N1 C2 N3 0.0(2) . . . . ?
C1 N1 C2 C3 -179.97(18) . . . . ?
C2 N1 C1 N2 0.0(2) . . . . ?

