# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# 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_AZO-DPA
_database_code_depnum_ccdc_archive 'CCDC 2214530'
loop_
_audit_author_name
_audit_author_address
'Dr. Munshi Sahid Hossain'
;IISER KOLKATA
India
;
_audit_update_record             
;
2022-10-21 deposited with the CCDC.	2024-02-02 downloaded from the CCDC.
;
_audit_creation_date             2022-02-28
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H16 N4 O, 2(H2 O)'
_chemical_formula_sum            'C19 H20 N4 O3'
_chemical_formula_weight         352.39
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHNO
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                   17.3845(4)
_cell_length_b                   5.02190(10)
_cell_length_c                   20.0170(5)
_cell_angle_alpha                90
_cell_angle_beta                 102.847(3)
_cell_angle_gamma                90
_cell_volume                     1703.80(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7517
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      26.3250
_cell_measurement_theta_min      2.7830
_shelx_estimated_absorpt_T_max   0.991
_shelx_estimated_absorpt_T_min   0.963
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89818
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear reddish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            16124
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.369
_diffrn_reflns_theta_min         2.087
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.9580
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -122.00 -55.00   1.00   90.00    --  -25.61 178.00-180.00   67
  2  ω    -50.00  65.00   1.00   90.00    --   27.09 -57.00   0.00  115
  3  ω    -50.00  65.00   1.00   90.00    --   27.09 -57.00  90.00  115
  4  ω    -20.00  31.00   1.00   90.00    --  -25.61 -99.00 -90.00   51
  5  ω    -11.00 104.00   1.00   90.00    --   27.09  57.00-150.00  115
  6  ω    -11.00 104.00   1.00   90.00    --   27.09  57.00 -30.00  115
  7  ω    -50.00 -12.00   1.00   90.00    --   27.09 -57.00-150.00   38
  8  ω    -11.00 104.00   1.00   90.00    --   27.09  57.00  90.00  115
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0262320000
_diffrn_orient_matrix_UB_12      -0.0315310000
_diffrn_orient_matrix_UB_13      0.0315214000
_diffrn_orient_matrix_UB_21      -0.0087165000
_diffrn_orient_matrix_UB_22      -0.1371759000
_diffrn_orient_matrix_UB_23      -0.0057990000
_diffrn_orient_matrix_UB_31      0.0313934000
_diffrn_orient_matrix_UB_32      -0.0116444000
_diffrn_orient_matrix_UB_33      -0.0171773000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3091
_reflns_number_total             3444
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.63
_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 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.268
_refine_diff_density_min         -0.208
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         3444
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0400
_refine_ls_restrained_S_all      1.053
_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)+(0.0316P)²+1.1372P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0880
_refine_ls_wR_factor_ref         0.0908
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O3(H3A,H3B), O2(H2A,H2B)
2.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B)
2.c Aromatic/amide H refined with riding coordinates:
 C18(H18), C19(H19), C9(H9), C15(H15), C16(H16), C10(H10), C1(H1), C4(H4),
 C12(H12), C11(H11), C2(H2), C3(H3)
;
_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 0.32593(5) 0.7061(2) 0.63133(5) 0.0173(2) Uani 1 1 d . . . . .
N2 N 0.26979(6) 0.7292(2) 0.72242(6) 0.0133(2) Uani 1 1 d . . . . .
N4 N 0.03483(7) -0.0148(2) 0.49655(6) 0.0161(3) Uani 1 1 d . . . . .
N3 N 0.42168(7) 0.9918(3) 0.85886(6) 0.0199(3) Uani 1 1 d . . . . .
N1 N 0.12207(7) 0.9525(3) 0.74360(6) 0.0197(3) Uani 1 1 d . . . . .
C17 C 0.09054(8) 0.1519(3) 0.54057(7) 0.0140(3) Uani 1 1 d . . . . .
C5 C 0.17029(8) 0.8096(3) 0.79178(7) 0.0162(3) Uani 1 1 d . . . . .
C18 C 0.16972(8) 0.0991(3) 0.54248(7) 0.0152(3) Uani 1 1 d . . . . .
H18 H 0.183484 -0.040061 0.516795 0.018 Uiso 1 1 calc R U . . .
C19 C 0.22773(8) 0.2543(3) 0.58268(7) 0.0148(3) Uani 1 1 d . . . . .
H19 H 0.280545 0.219765 0.583753 0.018 Uiso 1 1 calc R U . . .
C6 C 0.22387(8) 0.6101(3) 0.76782(7) 0.0151(3) Uani 1 1 d . . . . .
H6A H 0.259728 0.534897 0.807459 0.018 Uiso 1 1 calc R U . . .
H6B H 0.192083 0.466066 0.743847 0.018 Uiso 1 1 calc R U . . .
C9 C 0.43905(8) 0.6155(3) 0.79060(7) 0.0177(3) Uani 1 1 d . . . . .
H9 H 0.421260 0.514739 0.751213 0.021 Uiso 1 1 calc R U . . .
C15 C 0.12783(8) 0.5167(3) 0.61861(7) 0.0153(3) Uani 1 1 d . . . . .
H15 H 0.113976 0.657021 0.643898 0.018 Uiso 1 1 calc R U . . .
C7 C 0.32491(8) 0.9384(3) 0.75324(7) 0.0145(3) Uani 1 1 d . . . . .
H7A H 0.297418 1.062002 0.776991 0.017 Uiso 1 1 calc R U . . .
H7B H 0.341104 1.035956 0.716860 0.017 Uiso 1 1 calc R U . . .
C16 C 0.06988(8) 0.3629(3) 0.57831(7) 0.0156(3) Uani 1 1 d . . . . .
H16 H 0.017001 0.399933 0.576297 0.019 Uiso 1 1 calc R U . . .
C13 C 0.27212(8) 0.6397(3) 0.65919(7) 0.0137(3) Uani 1 1 d . . . . .
C10 C 0.50689(8) 0.5435(3) 0.83765(8) 0.0218(3) Uani 1 1 d . . . . .
H10 H 0.535198 0.392938 0.830590 0.026 Uiso 1 1 calc R U . . .
C1 C 0.07534(9) 1.1304(3) 0.76508(9) 0.0240(3) Uani 1 1 d . . . . .
H1 H 0.041211 1.230588 0.732186 0.029 Uiso 1 1 calc R U . . .
C4 C 0.17318(9) 0.8370(4) 0.86104(8) 0.0257(4) Uani 1 1 d . . . . .
H4 H 0.206924 0.731932 0.892984 0.031 Uiso 1 1 calc R U . . .
C12 C 0.48805(9) 0.9208(3) 0.90325(8) 0.0256(4) Uani 1 1 d . . . . .
H12 H 0.505621 1.027071 0.941669 0.031 Uiso 1 1 calc R U . . .
C11 C 0.53179(9) 0.6989(3) 0.89519(8) 0.0251(4) Uani 1 1 d . . . . .
H11 H 0.577032 0.655056 0.927797 0.030 Uiso 1 1 calc R U . . .
C2 C 0.07487(9) 1.1738(3) 0.83315(9) 0.0277(4) Uani 1 1 d . . . . .
H2 H 0.041736 1.300625 0.845719 0.033 Uiso 1 1 calc R U . . .
C3 C 0.12494(9) 1.0237(4) 0.88188(9) 0.0323(4) Uani 1 1 d . . . . .
H3 H 0.126255 1.047650 0.928196 0.039 Uiso 1 1 calc R U . . .
C8 C 0.39796(8) 0.8403(3) 0.80306(7) 0.0142(3) Uani 1 1 d . . . . .
C14 C 0.20755(8) 0.4620(3) 0.62155(7) 0.0136(3) Uani 1 1 d . . . . .
O3 O 0.32453(7) 1.2033(2) 0.42962(6) 0.0282(3) Uani 1 1 d G . . . .
H3A H 0.337196 1.050606 0.446868 0.042 Uiso 1 1 d G U . . .
H3B H 0.358794 1.236757 0.406375 0.042 Uiso 1 1 d G U . . .
O2 O 0.33455(8) 0.7081(2) 0.49408(5) 0.0287(3) Uani 1 1 d G . . . .
H2A H 0.330439 0.687717 0.535291 0.043 Uiso 1 1 d G U . . .
H2B H 0.329598 0.551930 0.477273 0.043 Uiso 1 1 d G 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
O1 C13 1.2368(16) . ?
N2 C6 1.4640(17) . ?
N2 C7 1.4628(17) . ?
N2 C13 1.3522(17) . ?
N4 N4 1.258(2) 3_556 ?
N4 C17 1.4267(18) . ?
N3 C12 1.339(2) . ?
N3 C8 1.3385(18) . ?
N1 C5 1.3373(19) . ?
N1 C1 1.3409(19) . ?
C17 C18 1.3940(19) . ?
C17 C16 1.394(2) . ?
C5 C6 1.5165(19) . ?
C5 C4 1.383(2) . ?
C18 H18 0.9300 . ?
C18 C19 1.3823(19) . ?
C19 H19 0.9300 . ?
C19 C14 1.392(2) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C9 H9 0.9300 . ?
C9 C10 1.384(2) . ?
C9 C8 1.388(2) . ?
C15 H15 0.9300 . ?
C15 C16 1.3787(19) . ?
C15 C14 1.4012(19) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.5122(18) . ?
C16 H16 0.9300 . ?
C13 C14 1.4993(19) . ?
C10 H10 0.9300 . ?
C10 C11 1.379(2) . ?
C1 H1 0.9300 . ?
C1 C2 1.382(2) . ?
C4 H4 0.9300 . ?
C4 C3 1.383(2) . ?
C12 H12 0.9300 . ?
C12 C11 1.379(2) . ?
C11 H11 0.9300 . ?
C2 H2 0.9300 . ?
C2 C3 1.378(3) . ?
C3 H3 0.9300 . ?
O3 H3A 0.8498 . ?
O3 H3B 0.8501 . ?
O2 H2A 0.8499 . ?
O2 H2B 0.8500 . ?

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
C7 N2 C6 115.34(11) . . ?
C13 N2 C6 125.40(12) . . ?
C13 N2 C7 118.71(11) . . ?
N4 N4 C17 113.62(15) 3_556 . ?
C8 N3 C12 117.56(13) . . ?
C5 N1 C1 116.98(13) . . ?
C18 C17 N4 115.85(12) . . ?
C18 C17 C16 120.09(13) . . ?
C16 C17 N4 124.02(12) . . ?
N1 C5 C6 117.20(12) . . ?
N1 C5 C4 123.13(14) . . ?
C4 C5 C6 119.66(13) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 C17 119.80(13) . . ?
C19 C18 H18 120.1 . . ?
C18 C19 H19 119.8 . . ?
C18 C19 C14 120.39(13) . . ?
C14 C19 H19 119.8 . . ?
N2 C6 C5 112.61(11) . . ?
N2 C6 H6A 109.1 . . ?
N2 C6 H6B 109.1 . . ?
C5 C6 H6A 109.1 . . ?
C5 C6 H6B 109.1 . . ?
H6A C6 H6B 107.8 . . ?
C10 C9 H9 120.5 . . ?
C10 C9 C8 119.02(14) . . ?
C8 C9 H9 120.5 . . ?
C16 C15 H15 119.9 . . ?
C16 C15 C14 120.12(13) . . ?
C14 C15 H15 119.9 . . ?
N2 C7 H7A 108.6 . . ?
N2 C7 H7B 108.6 . . ?
N2 C7 C8 114.80(11) . . ?
H7A C7 H7B 107.5 . . ?
C8 C7 H7A 108.6 . . ?
C8 C7 H7B 108.6 . . ?
C17 C16 H16 120.0 . . ?
C15 C16 C17 120.02(13) . . ?
C15 C16 H16 120.0 . . ?
O1 C13 N2 121.03(12) . . ?
O1 C13 C14 119.40(12) . . ?
N2 C13 C14 119.56(12) . . ?
C9 C10 H10 120.6 . . ?
C11 C10 C9 118.84(14) . . ?
C11 C10 H10 120.6 . . ?
N1 C1 H1 118.0 . . ?
N1 C1 C2 123.93(15) . . ?
C2 C1 H1 118.0 . . ?
C5 C4 H4 120.6 . . ?
C3 C4 C5 118.74(16) . . ?
C3 C4 H4 120.6 . . ?
N3 C12 H12 118.2 . . ?
N3 C12 C11 123.64(14) . . ?
C11 C12 H12 118.2 . . ?
C10 C11 H11 120.8 . . ?
C12 C11 C10 118.45(14) . . ?
C12 C11 H11 120.8 . . ?
C1 C2 H2 121.0 . . ?
C3 C2 C1 118.05(15) . . ?
C3 C2 H2 121.0 . . ?
C4 C3 H3 120.4 . . ?
C2 C3 C4 119.15(15) . . ?
C2 C3 H3 120.4 . . ?
N3 C8 C9 122.48(13) . . ?
N3 C8 C7 115.01(12) . . ?
C9 C8 C7 122.47(12) . . ?
C19 C14 C15 119.56(13) . . ?
C19 C14 C13 118.25(12) . . ?
C15 C14 C13 121.83(13) . . ?
H3A O3 H3B 104.5 . . ?
H2A O2 H2B 104.5 . . ?

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 C13 C14 C19 39.51(19) . . . . ?
O1 C13 C14 C15 -133.50(14) . . . . ?
N2 C7 C8 N3 -140.45(12) . . . . ?
N2 C7 C8 C9 41.90(18) . . . . ?
N2 C13 C14 C19 -141.84(13) . . . . ?
N2 C13 C14 C15 45.15(19) . . . . ?
N4 N4 C17 C18 170.73(14) 3_556 . . . ?
N4 N4 C17 C16 -11.6(2) 3_556 . . . ?
N4 C17 C18 C19 178.68(12) . . . . ?
N4 C17 C16 C15 -178.79(13) . . . . ?
N3 C12 C11 C10 1.3(2) . . . . ?
N1 C5 C6 N2 52.34(16) . . . . ?
N1 C5 C4 C3 -1.0(2) . . . . ?
N1 C1 C2 C3 -0.6(2) . . . . ?
C17 C18 C19 C14 0.4(2) . . . . ?
C5 N1 C1 C2 0.4(2) . . . . ?
C5 C4 C3 C2 0.8(2) . . . . ?
C18 C17 C16 C15 -1.2(2) . . . . ?
C18 C19 C14 C15 -1.3(2) . . . . ?
C18 C19 C14 C13 -174.52(12) . . . . ?
C6 N2 C7 C8 73.86(15) . . . . ?
C6 N2 C13 O1 -161.68(13) . . . . ?
C6 N2 C13 C14 19.69(19) . . . . ?
C6 C5 C4 C3 178.76(14) . . . . ?
C9 C10 C11 C12 -0.3(2) . . . . ?
C7 N2 C6 C5 62.77(15) . . . . ?
C7 N2 C13 O1 9.40(19) . . . . ?
C7 N2 C13 C14 -169.23(12) . . . . ?
C16 C17 C18 C19 0.9(2) . . . . ?
C16 C15 C14 C19 1.0(2) . . . . ?
C16 C15 C14 C13 173.96(12) . . . . ?
C13 N2 C6 C5 -125.89(14) . . . . ?
C13 N2 C7 C8 -98.09(14) . . . . ?
C10 C9 C8 N3 0.4(2) . . . . ?
C10 C9 C8 C7 177.86(13) . . . . ?
C1 N1 C5 C6 -179.39(12) . . . . ?
C1 N1 C5 C4 0.4(2) . . . . ?
C1 C2 C3 C4 -0.1(2) . . . . ?
C4 C5 C6 N2 -127.48(14) . . . . ?
C12 N3 C8 C9 0.5(2) . . . . ?
C12 N3 C8 C7 -177.12(13) . . . . ?
C8 N3 C12 C11 -1.4(2) . . . . ?
C8 C9 C10 C11 -0.5(2) . . . . ?
C14 C15 C16 C17 0.2(2) . . . . ?

_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 1.258
_oxdiff_exptl_absorpt_empirical_full_min 0.702
