# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_201803-7
_database_code_depnum_ccdc_archive 'CCDC 1845217'
loop_
_audit_author_name
_audit_author_address
'Penghao Lv'
;Beijing Institute of Technology
China
;
_audit_update_record             
;
2018-05-24 deposited with the CCDC.	2021-10-18 downloaded from the CCDC.
;
_audit_creation_date             2018-03-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C6 H6 N12 O12, 2(C H3 N O2)'
_chemical_formula_sum            'C8 H12 N14 O16'
_chemical_formula_weight         560.32
_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.9053(18)
_cell_length_b                   12.585(3)
_cell_length_c                   17.847(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.73(3)
_cell_angle_gamma                90
_cell_volume                     1999.9(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6788
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.4855
_cell_measurement_theta_min      1.9802
_shelx_estimated_absorpt_T_max   0.969
_shelx_estimated_absorpt_T_min   0.960
_exptl_absorpt_coefficient_mu    0.179
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9114
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2008)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.861
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_av_unetI/netI     0.0285
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            13110
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.487
_diffrn_reflns_theta_min         1.980
_diffrn_ambient_temperature      153.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4251
_reflns_number_total             4547
_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 (Sheldrick, 2015)'
_refine_diff_density_max         0.636
_refine_diff_density_min         -0.619
_refine_diff_density_rms         0.180
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.187
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         4547
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0458
_refine_ls_restrained_S_all      1.189
_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)+(0.1094P)²+0.9211P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1482
_refine_ls_wR_factor_ref         0.1848
_refine_special_details          ?
_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. Uiso/Uaniso restraints and constraints
O14A \\sim O14: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.01
Uanis(O14A) \\sim Ueq, Uanis(O14) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.01
3. Others
 Sof(O14A)=1-FVAR(1)
 Sof(O14)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6)
4.b Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O -0.05767(17) 0.88349(13) 0.32215(9) 0.0239(4) Uani 1 1 d . . . A 1
O2 O 0.0540(2) 0.79792(16) 0.41397(9) 0.0321(4) Uani 1 1 d . . . . .
O3 O 0.36491(18) 1.04425(12) 0.32941(9) 0.0260(4) Uani 1 1 d . . . B 1
O4 O 0.43969(19) 0.93000(14) 0.41357(8) 0.0267(4) Uani 1 1 d . . . . .
O5 O 0.1322(2) 1.04623(14) 0.18749(13) 0.0394(5) Uani 1 1 d . . . . .
O6 O -0.05800(18) 0.94312(14) 0.16205(9) 0.0273(4) Uani 1 1 d . . . . .
O7 O 0.2734(2) 0.64709(17) 0.04434(10) 0.0390(5) Uani 1 1 d . . . . .
O8 O 0.4836(2) 0.73362(15) 0.06039(10) 0.0350(4) Uani 1 1 d . . . . .
O9 O 0.33342(18) 0.49034(13) 0.19213(10) 0.0278(4) Uani 1 1 d . . . C 2
O10 O 0.38161(18) 0.51071(14) 0.31164(10) 0.0287(4) Uani 1 1 d . . . C 2
O11 O 0.70343(17) 0.76097(13) 0.22878(10) 0.0251(4) Uani 1 1 d . . . . .
O12 O 0.66115(18) 0.72993(14) 0.34653(9) 0.0281(4) Uani 1 1 d . . . . .
N1 N 0.02353(19) 0.81481(15) 0.34788(10) 0.0204(4) Uani 1 1 d . . . . .
N2 N 0.08551(19) 0.74487(14) 0.29721(10) 0.0178(4) Uani 1 1 d . . . . .
N3 N 0.31389(19) 0.87216(14) 0.31193(9) 0.0168(4) Uani 1 1 d . . . . .
N4 N 0.38061(19) 0.95467(15) 0.35461(10) 0.0195(4) Uani 1 1 d . . . B 1
N5 N 0.0705(2) 0.96026(15) 0.18320(10) 0.0225(4) Uani 1 1 d . . . . .
N6 N 0.15860(19) 0.87146(14) 0.20066(9) 0.0176(4) Uani 1 1 d . . . . .
N7 N 0.3624(2) 0.69931(16) 0.08069(10) 0.0254(4) Uani 1 1 d . . . . .
N8 N 0.3203(2) 0.72520(15) 0.15322(9) 0.0195(4) Uani 1 1 d . . . . .
N9 N 0.31964(19) 0.53536(14) 0.25222(11) 0.0216(4) Uani 1 1 d . . . C 2
N10 N 0.22288(19) 0.61984(14) 0.25390(10) 0.0179(4) Uani 1 1 d . . . . .
N11 N 0.62321(19) 0.74584(14) 0.28170(10) 0.0193(4) Uani 1 1 d . . . . .
N12 N 0.46550(18) 0.73796(14) 0.26586(9) 0.0164(4) Uani 1 1 d . . . . .
C1 C 0.0857(2) 0.77151(16) 0.21715(11) 0.0174(4) Uani 1 1 d . . . . .
H1 H -0.0180 0.7688 0.1951 0.021 Uiso 1 1 calc R . . . .
C2 C 0.1869(2) 0.68004(16) 0.18521(11) 0.0175(4) Uani 1 1 d . . . . .
H2 H 0.1306 0.6354 0.1479 0.021 Uiso 1 1 calc R . . . .
C3 C 0.4105(2) 0.79503(16) 0.19874(11) 0.0164(4) Uani 1 1 d . . . . .
H3 H 0.4960 0.8246 0.1695 0.020 Uiso 1 1 calc R . . . .
C4 C 0.3088(2) 0.88676(16) 0.23001(11) 0.0165(4) Uani 1 1 d . . . . .
H4 H 0.3488 0.9581 0.2157 0.020 Uiso 1 1 calc R . . . .
C5 C 0.2200(2) 0.68774(16) 0.31964(11) 0.0177(4) Uani 1 1 d . . . . .
H5 H 0.2040 0.6457 0.3664 0.021 Uiso 1 1 calc R . . . .
C6 C 0.3637(2) 0.76343(16) 0.32724(11) 0.0173(4) Uani 1 1 d . . . . .
H6 H 0.4141 0.7569 0.3774 0.021 Uiso 1 1 calc R . . . .
O13 O 0.6091(3) 0.47339(17) 0.42586(11) 0.0452(5) Uani 1 1 d . . . . .
O14 O 0.739(3) 0.3941(14) 0.5090(13) 0.053(3) Uani 0.30(4) 1 d . U P D 1
N13 N 0.7080(3) 0.47827(18) 0.47322(12) 0.0342(5) Uani 1 1 d . . . . .
C7 C 0.7481(4) 0.5827(2) 0.50521(16) 0.0417(7) Uani 1 1 d . . . . .
H7A H 0.6920 0.6386 0.4787 0.063 Uiso 1 1 calc GR . . . .
H7B H 0.8560 0.5949 0.4997 0.063 Uiso 1 1 calc GR . . . .
H7C H 0.7227 0.5841 0.5585 0.063 Uiso 1 1 calc GR . . . .
O15 O 0.8879(2) 0.77824(15) 0.57035(11) 0.0384(5) Uani 1 1 d . . . . .
O16 O 0.9303(2) 0.94405(15) 0.58637(12) 0.0390(5) Uani 1 1 d . . . . .
N14 N 0.8692(2) 0.87063(15) 0.55333(10) 0.0235(4) Uani 1 1 d . . . . .
C8 C 0.7676(3) 0.89679(19) 0.48964(12) 0.0248(5) Uani 1 1 d . . . . .
H8A H 0.7441 0.8319 0.4614 0.037 Uiso 1 1 calc GR . . . .
H8B H 0.8167 0.9480 0.4567 0.037 Uiso 1 1 calc GR . . . .
H8C H 0.6745 0.9277 0.5087 0.037 Uiso 1 1 calc GR . . . .
O14A O 0.7900(16) 0.4035(8) 0.4894(7) 0.061(2) Uani 0.70(4) 1 d . U P D 2


_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 N1 1.213(2) . ?
O2 N1 1.225(2) . ?
O3 N4 1.221(2) . ?
O4 N4 1.211(2) . ?
O5 N5 1.216(3) . ?
O6 N5 1.219(2) . ?
O7 N7 1.211(3) . ?
O8 N7 1.222(3) . ?
O9 N9 1.220(3) . ?
O10 N9 1.229(3) . ?
O11 N11 1.207(3) . ?
O12 N11 1.218(2) . ?
N1 N2 1.382(2) . ?
N2 C1 1.468(2) . ?
N2 C5 1.449(3) . ?
N3 N4 1.414(2) . ?
N3 C4 1.474(2) . ?
N3 C6 1.463(3) . ?
N5 N6 1.398(2) . ?
N6 C1 1.448(3) . ?
N6 C4 1.443(2) . ?
N7 N8 1.391(2) . ?
N8 C2 1.441(3) . ?
N8 C3 1.436(2) . ?
N9 N10 1.369(2) . ?
N10 C2 1.473(3) . ?
N10 C5 1.452(3) . ?
N11 N12 1.433(2) . ?
N12 C3 1.475(2) . ?
N12 C6 1.466(3) . ?
C1 H1 1.0000 . ?
C1 C2 1.574(3) . ?
C2 H2 1.0000 . ?
C3 H3 1.0000 . ?
C3 C4 1.574(3) . ?
C4 H4 1.0000 . ?
C5 H5 1.0000 . ?
C5 C6 1.599(3) . ?
C6 H6 1.0000 . ?
O13 N13 1.215(3) . ?
O14 N13 1.265(16) . ?
N13 C7 1.475(3) . ?
N13 O14A 1.223(7) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
O15 N14 1.213(3) . ?
O16 N14 1.220(3) . ?
N14 C8 1.481(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?

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
O1 N1 O2 127.68(18) . . ?
O1 N1 N2 116.56(17) . . ?
O2 N1 N2 115.73(18) . . ?
N1 N2 C1 119.80(16) . . ?
N1 N2 C5 118.09(16) . . ?
C5 N2 C1 111.78(16) . . ?
N4 N3 C4 116.76(16) . . ?
N4 N3 C6 117.52(15) . . ?
C6 N3 C4 107.90(15) . . ?
O3 N4 N3 115.73(17) . . ?
O4 N4 O3 127.10(19) . . ?
O4 N4 N3 117.04(18) . . ?
O5 N5 O6 126.79(19) . . ?
O5 N5 N6 116.42(17) . . ?
O6 N5 N6 116.70(18) . . ?
N5 N6 C1 119.19(17) . . ?
N5 N6 C4 119.29(17) . . ?
C4 N6 C1 117.27(16) . . ?
O7 N7 O8 127.4(2) . . ?
O7 N7 N8 116.34(19) . . ?
O8 N7 N8 116.26(18) . . ?
N7 N8 C2 120.61(17) . . ?
N7 N8 C3 120.98(17) . . ?
C3 N8 C2 118.38(16) . . ?
O9 N9 O10 126.29(19) . . ?
O9 N9 N10 116.75(18) . . ?
O10 N9 N10 116.94(18) . . ?
N9 N10 C2 120.76(17) . . ?
N9 N10 C5 119.48(17) . . ?
C5 N10 C2 111.35(16) . . ?
O11 N11 O12 127.57(18) . . ?
O11 N11 N12 116.44(17) . . ?
O12 N11 N12 115.82(17) . . ?
N11 N12 C3 116.16(16) . . ?
N11 N12 C6 116.85(15) . . ?
C6 N12 C3 107.35(15) . . ?
N2 C1 H1 111.3 . . ?
N2 C1 C2 101.15(15) . . ?
N6 C1 N2 113.73(16) . . ?
N6 C1 H1 111.3 . . ?
N6 C1 C2 107.54(16) . . ?
C2 C1 H1 111.3 . . ?
N8 C2 N10 111.16(16) . . ?
N8 C2 C1 109.51(16) . . ?
N8 C2 H2 111.5 . . ?
N10 C2 C1 101.19(15) . . ?
N10 C2 H2 111.5 . . ?
C1 C2 H2 111.5 . . ?
N8 C3 N12 109.82(16) . . ?
N8 C3 H3 110.9 . . ?
N8 C3 C4 109.22(16) . . ?
N12 C3 H3 110.9 . . ?
N12 C3 C4 104.81(15) . . ?
C4 C3 H3 110.9 . . ?
N3 C4 C3 104.46(15) . . ?
N3 C4 H4 111.0 . . ?
N6 C4 N3 111.11(16) . . ?
N6 C4 C3 107.96(16) . . ?
N6 C4 H4 111.0 . . ?
C3 C4 H4 111.0 . . ?
N2 C5 N10 95.26(15) . . ?
N2 C5 H5 111.5 . . ?
N2 C5 C6 112.67(16) . . ?
N10 C5 H5 111.5 . . ?
N10 C5 C6 113.39(16) . . ?
C6 C5 H5 111.5 . . ?
N3 C6 N12 104.70(15) . . ?
N3 C6 C5 107.53(15) . . ?
N3 C6 H6 112.1 . . ?
N12 C6 C5 107.94(16) . . ?
N12 C6 H6 112.1 . . ?
C5 C6 H6 112.1 . . ?
O13 N13 O14 117.5(9) . . ?
O13 N13 C7 118.9(2) . . ?
O13 N13 O14A 123.5(4) . . ?
O14 N13 C7 120.0(8) . . ?
O14A N13 C7 116.9(5) . . ?
N13 C7 H7A 109.5 . . ?
N13 C7 H7B 109.5 . . ?
N13 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O15 N14 O16 123.1(2) . . ?
O15 N14 C8 119.08(19) . . ?
O16 N14 C8 117.8(2) . . ?
N14 C8 H8A 109.5 . . ?
N14 C8 H8B 109.5 . . ?
N14 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?

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 N1 N2 C1 16.2(3) . . . . ?
O1 N1 N2 C5 158.46(18) . . . . ?
O2 N1 N2 C1 -165.84(18) . . . . ?
O2 N1 N2 C5 -23.6(3) . . . . ?
O5 N5 N6 C1 162.9(2) . . . . ?
O5 N5 N6 C4 6.7(3) . . . . ?
O6 N5 N6 C1 -20.3(3) . . . . ?
O6 N5 N6 C4 -176.53(18) . . . . ?
O7 N7 N8 C2 7.6(3) . . . . ?
O7 N7 N8 C3 -174.1(2) . . . . ?
O8 N7 N8 C2 -173.7(2) . . . . ?
O8 N7 N8 C3 4.5(3) . . . . ?
O9 N9 N10 C2 -24.3(3) . . . . ?
O9 N9 N10 C5 -169.67(18) . . . . ?
O10 N9 N10 C2 157.31(18) . . . . ?
O10 N9 N10 C5 11.9(3) . . . . ?
O11 N11 N12 C3 -27.1(2) . . . . ?
O11 N11 N12 C6 -155.53(18) . . . . ?
O12 N11 N12 C3 157.21(18) . . . . ?
O12 N11 N12 C6 28.8(2) . . . . ?
N1 N2 C1 N6 56.7(2) . . . . ?
N1 N2 C1 C2 171.65(16) . . . . ?
N1 N2 C5 N10 172.86(17) . . . . ?
N1 N2 C5 C6 -69.1(2) . . . . ?
N2 C1 C2 N8 -117.16(17) . . . . ?
N2 C1 C2 N10 0.26(18) . . . . ?
N2 C5 C6 N3 2.4(2) . . . . ?
N2 C5 C6 N12 -110.01(18) . . . . ?
N4 N3 C4 N6 -127.96(17) . . . . ?
N4 N3 C4 C3 115.87(17) . . . . ?
N4 N3 C6 N12 -102.52(18) . . . . ?
N4 N3 C6 C5 142.84(16) . . . . ?
N5 N6 C1 N2 -104.2(2) . . . . ?
N5 N6 C1 C2 144.70(17) . . . . ?
N5 N6 C4 N3 101.0(2) . . . . ?
N5 N6 C4 C3 -145.06(17) . . . . ?
N6 C1 C2 N8 2.3(2) . . . . ?
N6 C1 C2 N10 119.77(16) . . . . ?
N7 N8 C2 N10 120.9(2) . . . . ?
N7 N8 C2 C1 -128.1(2) . . . . ?
N7 N8 C3 N12 -117.9(2) . . . . ?
N7 N8 C3 C4 127.7(2) . . . . ?
N8 C3 C4 N3 116.84(17) . . . . ?
N8 C3 C4 N6 -1.5(2) . . . . ?
N9 N10 C2 N8 -59.3(2) . . . . ?
N9 N10 C2 C1 -175.51(16) . . . . ?
N9 N10 C5 N2 -169.54(17) . . . . ?
N9 N10 C5 C6 73.0(2) . . . . ?
N10 C5 C6 N3 109.23(18) . . . . ?
N10 C5 C6 N12 -3.2(2) . . . . ?
N11 N12 C3 N8 130.17(17) . . . . ?
N11 N12 C3 C4 -112.62(18) . . . . ?
N11 N12 C6 N3 100.11(18) . . . . ?
N11 N12 C6 C5 -145.55(16) . . . . ?
N12 C3 C4 N3 -0.78(19) . . . . ?
N12 C3 C4 N6 -119.11(16) . . . . ?
C1 N2 C5 N10 -42.1(2) . . . . ?
C1 N2 C5 C6 76.0(2) . . . . ?
C1 N6 C4 N3 -55.7(2) . . . . ?
C1 N6 C4 C3 58.3(2) . . . . ?
C2 N8 C3 N12 60.5(2) . . . . ?
C2 N8 C3 C4 -54.0(2) . . . . ?
C2 N10 C5 N2 42.06(19) . . . . ?
C2 N10 C5 C6 -75.4(2) . . . . ?
C3 N8 C2 N10 -57.4(2) . . . . ?
C3 N8 C2 C1 53.6(2) . . . . ?
C3 N12 C6 N3 -32.42(19) . . . . ?
C3 N12 C6 C5 81.93(18) . . . . ?
C4 N3 N4 O3 32.6(2) . . . . ?
C4 N3 N4 O4 -151.20(18) . . . . ?
C4 N3 C6 N12 32.04(19) . . . . ?
C4 N3 C6 C5 -82.60(18) . . . . ?
C4 N6 C1 N2 52.5(2) . . . . ?
C4 N6 C1 C2 -58.6(2) . . . . ?
C5 N2 C1 N6 -87.7(2) . . . . ?
C5 N2 C1 C2 27.2(2) . . . . ?
C5 N10 C2 N8 88.6(2) . . . . ?
C5 N10 C2 C1 -27.6(2) . . . . ?
C6 N3 N4 O3 163.16(17) . . . . ?
C6 N3 N4 O4 -20.6(3) . . . . ?
C6 N3 C4 N6 97.09(18) . . . . ?
C6 N3 C4 C3 -19.08(19) . . . . ?
C6 N12 C3 N8 -96.94(18) . . . . ?
C6 N12 C3 C4 20.27(19) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
