# Supplementary Information (SI) for ChemComm.
# 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. 
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data_tri1_a_tw
_database_code_depnum_ccdc_archive 'CCDC 2358964'
loop_
_audit_author_name
_audit_author_address
'Dharmendra Kumar Tiwari'
;Centre of Biomedical Research Lucknow
India
;
_audit_update_record             
;
2024-05-29 deposited with the CCDC.	2024-10-06 downloaded from the CCDC.
;
_audit_creation_date             2024-03-31
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C13 H11 N3 O2'
_chemical_formula_sum            'C13 H11 N3 O2'
_chemical_formula_weight         241.25
_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                   8.252(2)
_cell_length_b                   10.694(3)
_cell_length_c                   12.745(3)
_cell_angle_alpha                81.615(13)
_cell_angle_beta                 82.031(12)
_cell_angle_gamma                80.082(14)
_cell_volume                     1088.5(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1504
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      25.18
_cell_measurement_theta_min      2.38
_shelx_estimated_absorpt_T_max   0.983
_shelx_estimated_absorpt_T_min   0.963
_exptl_absorpt_coefficient_mu    0.103
_exptl_absorpt_correction_T_max  0.6271
_exptl_absorpt_correction_T_min  0.5685
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1671 before and 0.1281 after correction.
The Ratio of minimum to maximum transmission is 0.9066.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.368
_exptl_crystal_size_mid          0.285
_exptl_crystal_size_min          0.166
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.1824
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4193
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.036
_diffrn_reflns_theta_min         2.377
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.981
_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           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2392
_reflns_number_total             4193
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.320
_refine_diff_density_min         -0.323
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       0.35(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         4193
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1704
_refine_ls_R_factor_gt           0.1079
_refine_ls_restrained_S_all      1.060
_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)+(0.0750P)²+0.7036P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2378
_refine_ls_wR_factor_ref         0.2694
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.552(5)
 0.448(5)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C19(H19), C1(H1), C5(H5), C20(H20), C7(H7), C18(H18), C2(H2), C6(H6),
 C15(H15), C14(H14)
3.b Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C13(H13A,H13B,H13C), C25(H25A,H25B,H25C), C12(H12A,H12B,
 H12C)
;
_atom_sites_solution_hydrogens   geom
_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
O3 O 0.7824(4) 0.9539(3) 0.5102(2) 0.0290(9) Uani 1 1 d . . . . .
O4 O 0.5941(4) 0.6148(3) 0.4171(2) 0.0310(9) Uani 1 1 d . . . . .
O2 O 0.5351(4) 0.1525(3) 0.8386(2) 0.0300(9) Uani 1 1 d . . . . .
O1 O 0.8759(4) 0.1125(3) 1.0965(2) 0.0317(9) Uani 1 1 d . . . . .
N5 N 0.8856(4) 0.7565(3) 0.5868(3) 0.0224(9) Uani 1 1 d . . . . .
N3 N 0.7076(5) 0.1327(4) 0.9672(3) 0.0262(9) Uani 1 1 d . . . . .
N2 N 0.7910(4) 0.3132(4) 1.0189(3) 0.0229(9) Uani 1 1 d . . . . .
N6 N 0.6919(4) 0.7854(3) 0.4611(3) 0.0233(9) Uani 1 1 d . . . . .
N4 N 0.9726(4) 0.5571(4) 0.6780(3) 0.0227(9) Uani 1 1 d . . . . .
N1 N 0.7106(4) 0.5184(4) 0.9364(3) 0.0231(9) Uani 1 1 d . . . . .
C24 C 0.7878(6) 0.8389(4) 0.5199(3) 0.0227(10) Uani 1 1 d . . . . .
C11 C 0.6118(5) 0.2040(4) 0.8919(3) 0.0234(11) Uani 1 1 d . . . . .
C16 C 0.9697(5) 0.4279(4) 0.6938(3) 0.0216(10) Uani 1 1 d . . . . .
C19 C 0.9728(6) 0.1620(5) 0.7344(4) 0.0302(12) Uani 1 1 d . . . . .
H19 H 0.974939 0.072111 0.748735 0.036 Uiso 1 1 calc R U . . .
C3 C 0.6247(5) 0.5984(4) 0.8623(3) 0.0228(11) Uani 1 1 d . . . . .
C1 C 0.5459(6) 0.8140(5) 0.7796(4) 0.0313(12) Uani 1 1 d . . . . .
H1 H 0.550099 0.902983 0.774480 0.038 Uiso 1 1 calc R U . . .
C9 C 0.7045(5) 0.3952(4) 0.9435(3) 0.0219(10) Uani 1 1 d . . . . .
C22 C 0.8826(5) 0.6249(4) 0.6057(3) 0.0227(11) Uani 1 1 d . . . . .
C5 C 0.4466(5) 0.6435(4) 0.7185(3) 0.0239(11) Uani 1 1 d . . . . .
H5 H 0.384145 0.614204 0.672361 0.029 Uiso 1 1 calc R U . . .
C20 C 0.7817(5) 0.4446(4) 0.5627(3) 0.0236(11) Uani 1 1 d . . . . .
H20 H 0.716638 0.407789 0.523156 0.028 Uiso 1 1 calc R U . . .
C4 C 0.5314(5) 0.5540(4) 0.7938(3) 0.0241(11) Uani 1 1 d . . . . .
C23 C 0.6822(5) 0.6565(4) 0.4699(3) 0.0224(11) Uani 1 1 d . . . . .
C10 C 0.7978(5) 0.1832(5) 1.0324(3) 0.0247(11) Uani 1 1 d . . . . .
C26 C 0.9918(6) 0.8144(5) 0.6437(4) 0.0294(11) Uani 1 1 d . . . . .
H26A H 1.022210 0.892209 0.600308 0.044 Uiso 1 1 calc R U . . .
H26B H 1.092375 0.753401 0.656549 0.044 Uiso 1 1 calc R U . . .
H26C H 0.931602 0.836038 0.712144 0.044 Uiso 1 1 calc R U . . .
C7 C 0.5267(5) 0.4217(4) 0.8052(3) 0.0232(11) Uani 1 1 d . . . . .
H7 H 0.465276 0.388036 0.761162 0.028 Uiso 1 1 calc R U . . .
C21 C 0.7832(5) 0.5731(4) 0.5460(3) 0.0227(11) Uani 1 1 d . . . . .
C18 C 0.8801(6) 0.2316(4) 0.6596(4) 0.0290(12) Uani 1 1 d . . . . .
H18 H 0.818082 0.190149 0.621569 0.035 Uiso 1 1 calc R U . . .
C2 C 0.6296(6) 0.7311(5) 0.8527(4) 0.0295(12) Uani 1 1 d . . . . .
H2 H 0.691714 0.762724 0.897628 0.035 Uiso 1 1 calc R U . . .
C6 C 0.4536(6) 0.7701(5) 0.7116(4) 0.0303(12) Uani 1 1 d . . . . .
H6 H 0.396230 0.829060 0.660893 0.036 Uiso 1 1 calc R U . . .
C13 C 0.8934(6) 0.3649(5) 1.0827(3) 0.0297(11) Uani 1 1 d . . . . .
H13A H 1.001825 0.372263 1.041820 0.045 Uiso 1 1 calc R U . . .
H13B H 0.908311 0.307284 1.149038 0.045 Uiso 1 1 calc R U . . .
H13C H 0.838503 0.449530 1.099668 0.045 Uiso 1 1 calc R U . . .
C17 C 0.8758(6) 0.3657(4) 0.6382(3) 0.0247(11) Uani 1 1 d . . . . .
C8 C 0.6108(5) 0.3423(4) 0.8799(3) 0.0210(10) Uani 1 1 d . . . . .
C15 C 1.0649(6) 0.3529(5) 0.7717(3) 0.0291(12) Uani 1 1 d . . . . .
H15 H 1.127724 0.392544 0.810635 0.035 Uiso 1 1 calc R U . . .
C14 C 1.0661(6) 0.2230(5) 0.7909(4) 0.0316(12) Uani 1 1 d . . . . .
H14 H 1.130612 0.173284 0.842889 0.038 Uiso 1 1 calc R U . . .
C25 C 0.5924(6) 0.8745(5) 0.3874(4) 0.0337(12) Uani 1 1 d . . . . .
H25A H 0.493579 0.917059 0.427645 0.051 Uiso 1 1 calc R U . . .
H25B H 0.558939 0.827240 0.335706 0.051 Uiso 1 1 calc R U . . .
H25C H 0.658290 0.938739 0.349385 0.051 Uiso 1 1 calc R U . . .
C12 C 0.7233(6) -0.0070(5) 0.9794(4) 0.0350(13) Uani 1 1 d . . . . .
H12A H 0.661684 -0.032503 0.927744 0.053 Uiso 1 1 calc R U . . .
H12B H 0.678330 -0.037917 1.051999 0.053 Uiso 1 1 calc R U . . .
H12C H 0.840432 -0.044011 0.966772 0.053 Uiso 1 1 calc R U . . .


_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
O3 C24 1.211(5) . ?
O4 C23 1.231(5) . ?
O2 C11 1.230(5) . ?
O1 C10 1.205(5) . ?
N5 C24 1.371(6) . ?
N5 C22 1.397(6) . ?
N5 C26 1.474(5) . ?
N3 C11 1.384(6) . ?
N3 C10 1.406(6) . ?
N3 C12 1.464(6) . ?
N2 C9 1.390(5) . ?
N2 C10 1.368(6) . ?
N2 C13 1.471(5) . ?
N6 C24 1.401(6) . ?
N6 C23 1.381(6) . ?
N6 C25 1.466(5) . ?
N4 C16 1.370(6) . ?
N4 C22 1.318(5) . ?
N1 C3 1.366(5) . ?
N1 C9 1.316(6) . ?
C11 C8 1.464(6) . ?
C16 C17 1.418(6) . ?
C16 C15 1.419(6) . ?
C19 H19 0.9500 . ?
C19 C18 1.359(6) . ?
C19 C14 1.414(7) . ?
C3 C4 1.419(6) . ?
C3 C2 1.414(6) . ?
C1 H1 0.9500 . ?
C1 C2 1.363(7) . ?
C1 C6 1.407(7) . ?
C9 C8 1.426(6) . ?
C22 C21 1.418(6) . ?
C5 H5 0.9500 . ?
C5 C4 1.420(6) . ?
C5 C6 1.354(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.362(6) . ?
C20 C17 1.410(6) . ?
C4 C7 1.408(6) . ?
C23 C21 1.465(6) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C7 H7 0.9500 . ?
C7 C8 1.361(6) . ?
C18 H18 0.9500 . ?
C18 C17 1.415(6) . ?
C2 H2 0.9500 . ?
C6 H6 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C15 H15 0.9500 . ?
C15 C14 1.374(7) . ?
C14 H14 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 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
C24 N5 C22 123.3(4) . . ?
C24 N5 C26 116.5(4) . . ?
C22 N5 C26 120.1(4) . . ?
C11 N3 C10 125.3(4) . . ?
C11 N3 C12 118.8(4) . . ?
C10 N3 C12 115.8(4) . . ?
C9 N2 C13 119.5(4) . . ?
C10 N2 C9 123.6(4) . . ?
C10 N2 C13 116.7(4) . . ?
C24 N6 C25 116.7(4) . . ?
C23 N6 C24 124.7(4) . . ?
C23 N6 C25 118.6(4) . . ?
C22 N4 C16 116.5(4) . . ?
C9 N1 C3 117.6(4) . . ?
O3 C24 N5 122.7(4) . . ?
O3 C24 N6 119.9(4) . . ?
N5 C24 N6 117.4(4) . . ?
O2 C11 N3 121.4(4) . . ?
O2 C11 C8 123.2(4) . . ?
N3 C11 C8 115.5(4) . . ?
N4 C16 C17 124.0(4) . . ?
N4 C16 C15 117.6(4) . . ?
C17 C16 C15 118.4(4) . . ?
C18 C19 H19 119.9 . . ?
C18 C19 C14 120.3(5) . . ?
C14 C19 H19 119.9 . . ?
N1 C3 C4 122.9(4) . . ?
N1 C3 C2 118.8(4) . . ?
C2 C3 C4 118.4(4) . . ?
C2 C1 H1 119.5 . . ?
C2 C1 C6 121.1(5) . . ?
C6 C1 H1 119.5 . . ?
N2 C9 C8 118.5(4) . . ?
N1 C9 N2 118.0(4) . . ?
N1 C9 C8 123.5(4) . . ?
N5 C22 C21 118.0(4) . . ?
N4 C22 N5 117.6(4) . . ?
N4 C22 C21 124.4(4) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C6 C5 C4 120.8(4) . . ?
C21 C20 H20 119.7 . . ?
C21 C20 C17 120.5(4) . . ?
C17 C20 H20 119.7 . . ?
C3 C4 C5 119.3(4) . . ?
C7 C4 C3 117.6(4) . . ?
C7 C4 C5 123.1(4) . . ?
O4 C23 N6 122.0(4) . . ?
O4 C23 C21 122.3(4) . . ?
N6 C23 C21 115.8(4) . . ?
O1 C10 N3 119.9(4) . . ?
O1 C10 N2 123.2(4) . . ?
N2 C10 N3 116.9(4) . . ?
N5 C26 H26A 109.5 . . ?
N5 C26 H26B 109.5 . . ?
N5 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C4 C7 H7 120.3 . . ?
C8 C7 C4 119.5(4) . . ?
C8 C7 H7 120.3 . . ?
C22 C21 C23 120.6(4) . . ?
C20 C21 C22 118.3(4) . . ?
C20 C21 C23 121.0(4) . . ?
C19 C18 H18 120.0 . . ?
C19 C18 C17 120.1(5) . . ?
C17 C18 H18 120.0 . . ?
C3 C2 H2 119.7 . . ?
C1 C2 C3 120.6(5) . . ?
C1 C2 H2 119.7 . . ?
C1 C6 H6 120.1 . . ?
C5 C6 C1 119.9(4) . . ?
C5 C6 H6 120.1 . . ?
N2 C13 H13A 109.5 . . ?
N2 C13 H13B 109.5 . . ?
N2 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C20 C17 C16 116.2(4) . . ?
C20 C17 C18 123.5(5) . . ?
C18 C17 C16 120.2(4) . . ?
C9 C8 C11 120.1(4) . . ?
C7 C8 C11 120.8(4) . . ?
C7 C8 C9 119.0(4) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 C16 120.0(5) . . ?
C14 C15 H15 120.0 . . ?
C19 C14 H14 119.5 . . ?
C15 C14 C19 121.0(5) . . ?
C15 C14 H14 119.5 . . ?
N6 C25 H25A 109.5 . . ?
N6 C25 H25B 109.5 . . ?
N6 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N3 C12 H12A 109.5 . . ?
N3 C12 H12B 109.5 . . ?
N3 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 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
O4 C23 C21 C22 -179.7(4) . . . . ?
O4 C23 C21 C20 -1.0(6) . . . . ?
O2 C11 C8 C9 -179.2(4) . . . . ?
O2 C11 C8 C7 -1.9(7) . . . . ?
N5 C22 C21 C20 179.0(4) . . . . ?
N5 C22 C21 C23 -2.3(6) . . . . ?
N3 C11 C8 C9 0.0(6) . . . . ?
N3 C11 C8 C7 177.2(4) . . . . ?
N2 C9 C8 C11 -2.2(6) . . . . ?
N2 C9 C8 C7 -179.5(4) . . . . ?
N6 C23 C21 C22 0.2(6) . . . . ?
N6 C23 C21 C20 178.9(4) . . . . ?
N4 C16 C17 C20 0.1(6) . . . . ?
N4 C16 C17 C18 180.0(4) . . . . ?
N4 C16 C15 C14 179.9(4) . . . . ?
N4 C22 C21 C20 -1.1(6) . . . . ?
N4 C22 C21 C23 177.7(4) . . . . ?
N1 C3 C4 C5 -179.6(4) . . . . ?
N1 C3 C4 C7 1.1(6) . . . . ?
N1 C3 C2 C1 179.8(4) . . . . ?
N1 C9 C8 C11 179.4(4) . . . . ?
N1 C9 C8 C7 2.1(6) . . . . ?
C24 N5 C22 N4 -174.7(4) . . . . ?
C24 N5 C22 C21 5.3(6) . . . . ?
C24 N6 C23 O4 179.1(4) . . . . ?
C24 N6 C23 C21 -0.8(6) . . . . ?
C11 N3 C10 O1 179.1(4) . . . . ?
C11 N3 C10 N2 -0.7(6) . . . . ?
C16 N4 C22 N5 -179.0(3) . . . . ?
C16 N4 C22 C21 1.1(6) . . . . ?
C16 C15 C14 C19 -0.4(7) . . . . ?
C19 C18 C17 C16 0.8(6) . . . . ?
C19 C18 C17 C20 -179.4(4) . . . . ?
C3 N1 C9 N2 -179.8(3) . . . . ?
C3 N1 C9 C8 -1.3(6) . . . . ?
C3 C4 C7 C8 -0.3(6) . . . . ?
C9 N2 C10 O1 178.4(4) . . . . ?
C9 N2 C10 N3 -1.8(6) . . . . ?
C9 N1 C3 C4 -0.3(6) . . . . ?
C9 N1 C3 C2 -179.8(4) . . . . ?
C22 N5 C24 O3 174.4(4) . . . . ?
C22 N5 C24 N6 -5.8(6) . . . . ?
C22 N4 C16 C17 -0.6(6) . . . . ?
C22 N4 C16 C15 -179.6(4) . . . . ?
C5 C4 C7 C8 -179.6(4) . . . . ?
C4 C3 C2 C1 0.3(6) . . . . ?
C4 C5 C6 C1 0.0(7) . . . . ?
C4 C7 C8 C11 -178.5(4) . . . . ?
C4 C7 C8 C9 -1.2(6) . . . . ?
C23 N6 C24 O3 -176.6(4) . . . . ?
C23 N6 C24 N5 3.5(6) . . . . ?
C10 N3 C11 O2 -179.3(4) . . . . ?
C10 N3 C11 C8 1.6(6) . . . . ?
C10 N2 C9 N1 -178.3(4) . . . . ?
C10 N2 C9 C8 3.2(6) . . . . ?
C26 N5 C24 O3 -2.8(6) . . . . ?
C26 N5 C24 N6 177.0(4) . . . . ?
C26 N5 C22 N4 2.4(6) . . . . ?
C26 N5 C22 C21 -177.7(4) . . . . ?
C21 C20 C17 C16 -0.1(6) . . . . ?
C21 C20 C17 C18 -180.0(4) . . . . ?
C18 C19 C14 C15 0.1(7) . . . . ?
C2 C3 C4 C5 0.0(6) . . . . ?
C2 C3 C4 C7 -179.4(4) . . . . ?
C2 C1 C6 C5 0.2(7) . . . . ?
C6 C1 C2 C3 -0.3(7) . . . . ?
C6 C5 C4 C3 -0.1(6) . . . . ?
C6 C5 C4 C7 179.2(4) . . . . ?
C13 N2 C9 N1 -3.8(6) . . . . ?
C13 N2 C9 C8 177.7(4) . . . . ?
C13 N2 C10 O1 3.7(6) . . . . ?
C13 N2 C10 N3 -176.4(3) . . . . ?
C17 C16 C15 C14 0.8(6) . . . . ?
C17 C20 C21 C22 0.5(6) . . . . ?
C17 C20 C21 C23 -178.3(4) . . . . ?
C15 C16 C17 C20 179.2(4) . . . . ?
C15 C16 C17 C18 -1.0(6) . . . . ?
C14 C19 C18 C17 -0.3(7) . . . . ?
C25 N6 C24 O3 1.9(6) . . . . ?
C25 N6 C24 N5 -178.0(4) . . . . ?
C25 N6 C23 O4 0.6(6) . . . . ?
C25 N6 C23 C21 -179.3(4) . . . . ?
C12 N3 C11 O2 2.9(6) . . . . ?
C12 N3 C11 C8 -176.3(4) . . . . ?
C12 N3 C10 O1 -3.0(6) . . . . ?
C12 N3 C10 N2 177.2(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.552(5)
2 0.448(5)

