# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 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. 
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data_a
_database_code_depnum_ccdc_archive 'CCDC 2100043'
loop_
_audit_author_name
_audit_author_address
'Sun Jie'
;CAEP
China
;
_audit_update_record             
;
2021-10-13 deposited with the CCDC.	2022-03-30 downloaded from the CCDC.
;
_audit_creation_date             2021-08-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C6 H6 N12 O12), C H2 O2'
_chemical_formula_sum            'C13 H14 N24 O26'
_chemical_formula_weight         922.48
_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      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+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.762(2)
_cell_length_b                   13.320(3)
_cell_length_c                   23.532(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3059.9(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5573
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.12
_cell_measurement_theta_min      2.73
_shelx_estimated_absorpt_T_max   0.972
_shelx_estimated_absorpt_T_min   0.934
_exptl_absorpt_coefficient_mu    0.193
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5209
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1033 before and 0.0524 after correction.
The Ratio of minimum to maximum transmission is 0.6986.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.002
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1872
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0703
_diffrn_reflns_av_unetI/netI     0.0448
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16876
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.668
_diffrn_reflns_theta_min         1.731
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_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_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2742
_reflns_number_total             3564
_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    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.348
_refine_diff_density_min         -0.258
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         3564
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.0695
_refine_ls_R_factor_gt           0.0518
_refine_ls_restrained_S_all      1.039
_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)+(0.0497P)²+3.3010P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1236
_refine_ls_wR_factor_ref         0.1346
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 O14-C7 \\sim C7-O13
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O14) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(O13) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(O13) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: O14(0.5) O13(0.5) H13(0.5) C7(0.5) H7(0.5)
5.a Riding coordinates:
 O13(H13)
5.b Ternary CH refined with riding coordinates:
 C2(H2), C4(H4), C6(H6), C1(H1), C3(H3), C5(H5)
5.c Aromatic/amide H refined with riding coordinates:
 C7(H7)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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
O11 O 0.69681(18) 0.41876(13) 0.24890(8) 0.0368(4) Uani 1 1 d . . . . .
O10 O 0.18877(19) 0.50626(15) 0.13014(8) 0.0464(5) Uani 1 1 d . . . . .
O1 O 0.17074(19) 0.31134(17) 0.05010(8) 0.0486(5) Uani 1 1 d . . . . .
O12 O 0.5910(2) 0.28326(15) 0.27574(8) 0.0472(5) Uani 1 1 d . . . . .
O9 O 0.3517(2) 0.60014(14) 0.16294(9) 0.0498(5) Uani 1 1 d . . . . .
O2 O 0.3239(2) 0.25413(17) -0.00787(7) 0.0497(5) Uani 1 1 d . . . . .
O3 O 0.4486(2) 0.10822(15) 0.23167(9) 0.0544(6) Uani 1 1 d . . . . .
O6 O 0.8761(2) 0.20572(19) 0.13043(10) 0.0586(6) Uani 1 1 d . . . . .
O5 O 0.9159(2) 0.3653(2) 0.12318(11) 0.0643(7) Uani 1 1 d . . . . .
O8 O 0.5874(3) 0.39449(18) -0.02864(8) 0.0625(6) Uani 1 1 d . . . . .
O7 O 0.6974(3) 0.50684(18) 0.02072(10) 0.0664(7) Uani 1 1 d . . . . .
O4 O 0.6255(3) 0.07080(16) 0.18051(12) 0.0715(7) Uani 1 1 d . . . . .
N11 N 0.50390(18) 0.37458(14) 0.20614(7) 0.0227(4) Uani 1 1 d . . . . .
N1 N 0.38320(18) 0.28996(14) 0.08097(7) 0.0251(4) Uani 1 1 d . . . . .
N12 N 0.60452(19) 0.35732(15) 0.24606(8) 0.0282(4) Uani 1 1 d . . . . .
N3 N 0.50688(19) 0.20897(14) 0.16057(8) 0.0271(4) Uani 1 1 d . . . . .
N9 N 0.40162(19) 0.44526(13) 0.13170(8) 0.0260(4) Uani 1 1 d . . . . .
N10 N 0.3060(2) 0.52327(15) 0.14357(8) 0.0323(5) Uani 1 1 d . . . . .
N5 N 0.69989(18) 0.31242(15) 0.13881(8) 0.0290(4) Uani 1 1 d . . . . .
N2 N 0.2860(2) 0.28659(15) 0.03776(8) 0.0318(4) Uani 1 1 d . . . . .
N7 N 0.5886(2) 0.38505(17) 0.06438(8) 0.0371(5) Uani 1 1 d . . . . .
N4 N 0.5297(3) 0.12322(16) 0.19401(10) 0.0418(6) Uani 1 1 d . . . . .
N8 N 0.6277(2) 0.43102(17) 0.01546(10) 0.0403(5) Uani 1 1 d . . . . .
N6 N 0.8428(2) 0.2927(2) 0.12875(9) 0.0424(6) Uani 1 1 d . . . . .
C2 C 0.4246(2) 0.28908(16) 0.18319(8) 0.0225(4) Uani 1 1 d . . . . .
H2 H 0.359536 0.263685 0.211444 0.027 Uiso 1 1 calc R . . . .
C4 C 0.5269(2) 0.28569(17) 0.06640(9) 0.0274(5) Uani 1 1 d . . . . .
H4 H 0.541694 0.248951 0.030844 0.033 Uiso 1 1 calc R . . . .
C6 C 0.5322(2) 0.44730(16) 0.16112(9) 0.0242(4) Uani 1 1 d . . . . .
H6 H 0.552428 0.514017 0.176531 0.029 Uiso 1 1 calc R . . . .
C1 C 0.3478(2) 0.34177(16) 0.13274(8) 0.0222(4) Uani 1 1 d . . . . .
H1 H 0.248468 0.341424 0.138878 0.027 Uiso 1 1 calc R . . . .
C3 C 0.6047(2) 0.23470(17) 0.11751(9) 0.0270(5) Uani 1 1 d . . . . .
H3 H 0.654915 0.175124 0.104749 0.032 Uiso 1 1 calc R . . . .
C5 C 0.6491(2) 0.40972(17) 0.11919(10) 0.0287(5) Uani 1 1 d . . . . .
H5 H 0.723099 0.459048 0.115538 0.034 Uiso 1 1 calc R . . . .
O14 O 0.9884(16) 0.5747(8) 0.0382(6) 0.111(4) Uani 0.5 1 d D U P A -1
O13 O 0.9858(11) 0.4622(8) -0.0318(4) 0.079(3) Uani 0.5 1 d D U P A -1
H13 H 0.990062 0.400900 -0.034768 0.119 Uiso 0.5 1 d R . P A -1
C7 C 1.0033(13) 0.4940(7) 0.0179(4) 0.064(3) Uani 0.5 1 d D U P A -1
H7 H 1.033497 0.445442 0.043385 0.077 Uiso 0.5 1 calc R . 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
O11 N12 1.219(2) . ?
O10 N10 1.209(3) . ?
O1 N2 1.208(3) . ?
O12 N12 1.216(3) . ?
O9 N10 1.206(3) . ?
O2 N2 1.215(3) . ?
O3 N4 1.205(3) . ?
O6 N6 1.204(3) . ?
O5 N6 1.209(3) . ?
O8 N8 1.212(3) . ?
O7 N8 1.224(3) . ?
O4 N4 1.210(3) . ?
N11 N12 1.378(2) . ?
N11 C2 1.479(3) . ?
N11 C6 1.462(3) . ?
N1 N2 1.391(3) . ?
N1 C4 1.445(3) . ?
N1 C1 1.442(3) . ?
N3 N4 1.405(3) . ?
N3 C2 1.438(3) . ?
N3 C3 1.434(3) . ?
N9 N10 1.424(3) . ?
N9 C6 1.451(3) . ?
N9 C1 1.475(3) . ?
N5 N6 1.439(3) . ?
N5 C3 1.479(3) . ?
N5 C5 1.462(3) . ?
N7 N8 1.358(3) . ?
N7 C4 1.455(3) . ?
N7 C5 1.456(3) . ?
C2 H2 0.9800 . ?
C2 C1 1.570(3) . ?
C4 H4 0.9800 . ?
C4 C3 1.576(3) . ?
C6 H6 0.9800 . ?
C6 C5 1.590(3) . ?
C1 H1 0.9800 . ?
C3 H3 0.9800 . ?
C5 H5 0.9800 . ?
O14 C7 1.186(11) . ?
O13 H13 0.8201 . ?
O13 C7 1.256(11) . ?
C7 H7 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
N12 N11 C2 119.55(17) . . ?
N12 N11 C6 118.02(17) . . ?
C6 N11 C2 110.14(16) . . ?
N2 N1 C4 119.16(17) . . ?
N2 N1 C1 117.98(17) . . ?
C1 N1 C4 116.87(17) . . ?
O11 N12 N11 116.87(18) . . ?
O12 N12 O11 126.4(2) . . ?
O12 N12 N11 116.72(19) . . ?
N4 N3 C2 118.99(19) . . ?
N4 N3 C3 119.0(2) . . ?
C3 N3 C2 117.13(17) . . ?
N10 N9 C6 117.93(17) . . ?
N10 N9 C1 116.41(17) . . ?
C6 N9 C1 108.82(16) . . ?
O10 N10 N9 115.62(19) . . ?
O9 N10 O10 127.4(2) . . ?
O9 N10 N9 116.8(2) . . ?
N6 N5 C3 115.21(18) . . ?
N6 N5 C5 115.97(19) . . ?
C5 N5 C3 107.48(17) . . ?
O1 N2 O2 126.4(2) . . ?
O1 N2 N1 116.79(19) . . ?
O2 N2 N1 116.7(2) . . ?
N8 N7 C4 123.6(2) . . ?
N8 N7 C5 122.3(2) . . ?
C4 N7 C5 110.13(18) . . ?
O3 N4 O4 127.3(2) . . ?
O3 N4 N3 116.3(2) . . ?
O4 N4 N3 116.4(2) . . ?
O8 N8 O7 126.7(2) . . ?
O8 N8 N7 117.0(2) . . ?
O7 N8 N7 116.3(2) . . ?
O6 N6 O5 127.9(2) . . ?
O6 N6 N5 115.6(2) . . ?
O5 N6 N5 116.4(2) . . ?
N11 C2 H2 110.9 . . ?
N11 C2 C1 100.48(16) . . ?
N3 C2 N11 114.50(17) . . ?
N3 C2 H2 110.9 . . ?
N3 C2 C1 108.60(16) . . ?
C1 C2 H2 110.9 . . ?
N1 C4 N7 111.97(19) . . ?
N1 C4 H4 111.4 . . ?
N1 C4 C3 107.67(17) . . ?
N7 C4 H4 111.4 . . ?
N7 C4 C3 102.56(17) . . ?
C3 C4 H4 111.4 . . ?
N11 C6 H6 111.8 . . ?
N11 C6 C5 112.14(17) . . ?
N9 C6 N11 99.63(16) . . ?
N9 C6 H6 111.8 . . ?
N9 C6 C5 109.21(17) . . ?
C5 C6 H6 111.8 . . ?
N1 C1 N9 110.33(17) . . ?
N1 C1 C2 108.06(17) . . ?
N1 C1 H1 111.1 . . ?
N9 C1 C2 105.06(16) . . ?
N9 C1 H1 111.1 . . ?
C2 C1 H1 111.1 . . ?
N3 C3 N5 110.26(17) . . ?
N3 C3 C4 108.76(17) . . ?
N3 C3 H3 110.9 . . ?
N5 C3 C4 105.06(18) . . ?
N5 C3 H3 110.9 . . ?
C4 C3 H3 110.9 . . ?
N5 C5 C6 109.05(17) . . ?
N5 C5 H5 111.9 . . ?
N7 C5 N5 102.54(18) . . ?
N7 C5 C6 109.24(18) . . ?
N7 C5 H5 111.9 . . ?
C6 C5 H5 111.9 . . ?
C7 O13 H13 114.0 . . ?
O14 C7 O13 131.7(14) . . ?
O14 C7 H7 114.2 . . ?
O13 C7 H7 114.2 . . ?

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
N11 C2 C1 N1 121.98(17) . . . . ?
N11 C2 C1 N9 4.19(19) . . . . ?
N11 C6 C5 N5 -1.9(2) . . . . ?
N11 C6 C5 N7 109.5(2) . . . . ?
N1 C4 C3 N3 0.6(2) . . . . ?
N1 C4 C3 N5 -117.39(18) . . . . ?
N12 N11 C2 N3 -53.2(2) . . . . ?
N12 N11 C2 C1 -169.36(17) . . . . ?
N12 N11 C6 N9 -177.49(17) . . . . ?
N12 N11 C6 C5 67.1(2) . . . . ?
N3 C2 C1 N1 1.5(2) . . . . ?
N3 C2 C1 N9 -116.29(18) . . . . ?
N9 C6 C5 N5 -111.31(19) . . . . ?
N9 C6 C5 N7 0.0(2) . . . . ?
N10 N9 C6 N11 99.2(2) . . . . ?
N10 N9 C6 C5 -143.17(19) . . . . ?
N10 N9 C1 N1 128.02(18) . . . . ?
N10 N9 C1 C2 -115.73(18) . . . . ?
N2 N1 C4 N7 97.5(2) . . . . ?
N2 N1 C4 C3 -150.52(18) . . . . ?
N2 N1 C1 N9 -96.8(2) . . . . ?
N2 N1 C1 C2 148.86(18) . . . . ?
N7 C4 C3 N3 118.89(18) . . . . ?
N7 C4 C3 N5 0.8(2) . . . . ?
N4 N3 C2 N11 100.0(2) . . . . ?
N4 N3 C2 C1 -148.69(19) . . . . ?
N4 N3 C3 N5 -97.8(2) . . . . ?
N4 N3 C3 C4 147.48(19) . . . . ?
N8 N7 C4 N1 -108.8(2) . . . . ?
N8 N7 C4 C3 136.1(2) . . . . ?
N8 N7 C5 N5 -123.5(2) . . . . ?
N8 N7 C5 C6 120.9(2) . . . . ?
N6 N5 C3 N3 132.3(2) . . . . ?
N6 N5 C3 C4 -110.7(2) . . . . ?
N6 N5 C5 N7 97.3(2) . . . . ?
N6 N5 C5 C6 -147.01(18) . . . . ?
C2 N11 N12 O11 154.55(19) . . . . ?
C2 N11 N12 O12 -26.8(3) . . . . ?
C2 N11 C6 N9 40.3(2) . . . . ?
C2 N11 C6 C5 -75.1(2) . . . . ?
C2 N3 N4 O3 21.3(3) . . . . ?
C2 N3 N4 O4 -161.3(2) . . . . ?
C2 N3 C3 N5 57.2(2) . . . . ?
C2 N3 C3 C4 -57.5(2) . . . . ?
C4 N1 N2 O1 -164.8(2) . . . . ?
C4 N1 N2 O2 18.9(3) . . . . ?
C4 N1 C1 N9 55.8(2) . . . . ?
C4 N1 C1 C2 -58.6(2) . . . . ?
C4 N7 N8 O8 13.0(4) . . . . ?
C4 N7 N8 O7 -168.8(2) . . . . ?
C4 N7 C5 N5 35.0(2) . . . . ?
C4 N7 C5 C6 -80.6(2) . . . . ?
C6 N11 N12 O11 16.0(3) . . . . ?
C6 N11 N12 O12 -165.4(2) . . . . ?
C6 N11 C2 N3 88.3(2) . . . . ?
C6 N11 C2 C1 -27.8(2) . . . . ?
C6 N9 N10 O10 -162.0(2) . . . . ?
C6 N9 N10 O9 21.7(3) . . . . ?
C6 N9 C1 N1 -95.76(19) . . . . ?
C6 N9 C1 C2 20.5(2) . . . . ?
C1 N1 N2 O1 -12.9(3) . . . . ?
C1 N1 N2 O2 170.8(2) . . . . ?
C1 N1 C4 N7 -54.8(2) . . . . ?
C1 N1 C4 C3 57.2(2) . . . . ?
C1 N9 N10 O10 -29.8(3) . . . . ?
C1 N9 N10 O9 153.9(2) . . . . ?
C1 N9 C6 N11 -36.3(2) . . . . ?
C1 N9 C6 C5 81.4(2) . . . . ?
C3 N3 N4 O3 175.9(2) . . . . ?
C3 N3 N4 O4 -6.7(3) . . . . ?
C3 N3 C2 N11 -55.1(2) . . . . ?
C3 N3 C2 C1 56.3(2) . . . . ?
C3 N5 N6 O6 -34.0(3) . . . . ?
C3 N5 N6 O5 150.4(2) . . . . ?
C3 N5 C5 N7 -33.3(2) . . . . ?
C3 N5 C5 C6 82.4(2) . . . . ?
C5 N5 N6 O6 -160.8(2) . . . . ?
C5 N5 N6 O5 23.7(3) . . . . ?
C5 N5 C3 N3 -96.8(2) . . . . ?
C5 N5 C3 C4 20.3(2) . . . . ?
C5 N7 N8 O8 168.6(2) . . . . ?
C5 N7 N8 O7 -13.2(4) . . . . ?
C5 N7 C4 N1 93.0(2) . . . . ?
C5 N7 C4 C3 -22.1(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
