# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_is-4no2-xy2
_database_code_depnum_ccdc_archive 'CCDC 2406687'
loop_
_audit_author_name
_audit_author_address
Ishu
;Banaras Hindu University
India
;
_audit_update_record             
;
2024-12-01 deposited with the CCDC.	2025-06-09 downloaded from the CCDC.
;
_audit_creation_date             2024-12-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C13 H9 N3 O2'
_chemical_formula_sum            'C13 H9 N3 O2'
_chemical_formula_weight         239.23
_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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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                   7.2977(2)
_cell_length_b                   13.0084(4)
_cell_length_c                   13.3204(4)
_cell_angle_alpha                63.202(3)
_cell_angle_beta                 85.744(2)
_cell_angle_gamma                78.104(2)
_cell_volume                     1104.22(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12558
_cell_measurement_temperature    293
_cell_measurement_theta_max      67.7330
_cell_measurement_theta_min      3.6830
_shelx_estimated_absorpt_T_max   0.984
_shelx_estimated_absorpt_T_min   0.681
_exptl_absorpt_coefficient_mu    0.834
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63565
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.143a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            white
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0640
_diffrn_reflns_av_unetI/netI     0.0320
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            21315
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.145
_diffrn_reflns_theta_min         3.718
_diffrn_ambient_temperature      293
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -94.00 -18.00   0.50    0.83    --  -40.83 135.00  87.00  152
  2  ω    -93.00 -17.00   0.50    0.83    --  -40.83 134.00 -91.00  152
  3  ω     39.00  96.00   0.50    0.83    --   40.83-134.00-158.00  114
  4  ω     39.00  98.00   0.50    0.83    --   40.83-135.00  22.00  118
  5  ω    -93.00 -17.00   0.50    3.31    --  -82.50 134.00 -91.00  152
  6  ω   -148.00 -67.00   0.50    3.31    --  -82.50-134.00-158.00  162
  7  ω   -150.00 -66.00   0.50    3.31    --  -82.50-135.00  22.00  168
  8  ω     89.00 162.00   0.50    3.31    --   96.04 134.00 -91.00  146
  9  ω     88.00 163.00   0.50    3.31    --   96.04 135.00  87.00  150
 10  ω     39.00 119.00   0.50    3.31    --   96.04-134.00-158.00  160
 11  ω     39.00 120.00   0.50    3.31    --   96.04-135.00  22.00  162
 12  ω    -37.00  27.00   0.50    0.83    --  -40.83  32.00  30.00  128
 13  ω   -109.00 -28.00   0.50    0.83    --  -40.83 -32.00 -60.00  162
 14  ω    -24.00  35.00   0.50    0.83    --  -40.83  11.00-180.00  118
 15  ω    -37.00  27.00   0.50    0.83    --  -40.83  32.00 -60.00  128
 16  ω    -24.00  35.00   0.50    0.83    --  -40.83  11.00 -60.00  118
 17  ω    -24.00  35.00   0.50    0.83    --  -40.83  11.00  90.00  118
 18  ω    -28.00  31.00   0.50    0.83    --  -40.83  21.00-120.00  118
 19  ω     18.00  78.00   0.50    0.83    --   40.83-104.00 120.00  120
 20  ω     21.00 108.00   0.50    0.83    --   40.83  54.00  60.00  174
 21  ω    -27.00  64.00   0.50    0.83    --   40.83 -65.00 120.00  182
 22  ω    -27.00  37.00   0.50    0.83    --   40.83 -32.00-150.00  128
 23  ω    -47.00 -15.00   0.50    3.31    --  -82.50  42.00-120.00   64
 24  ω    -47.00 -15.00   0.50    3.31    --  -82.50  42.00 -30.00   64
 25  ω    -47.00 -15.00   0.50    3.31    --  -82.50  42.00 -90.00   64
 26  ω    -47.00 -15.00   0.50    3.31    --  -82.50  42.00 -60.00   64
 27  ω    -94.00 -18.00   0.50    3.31    --  -82.50 135.00  87.00  152
 28  ω    -47.00 -15.00   0.50    3.31    --  -82.50  42.00  90.00   64
 29  ω   -156.00 -58.00   0.50    3.31    --  -82.50 -17.00 120.00  196
 30  ω    -47.00 -15.00   0.50    3.31    --  -82.50  42.00 150.00   64
 31  ω   -156.00 -58.00   0.50    3.31    --  -82.50 -17.00-150.00  196
 32  ω    -47.00 -15.00   0.50    3.31    --  -82.50  42.00   0.00   64
 33  ω     99.00 160.00   0.50    3.31    --   96.04 117.00-120.00  122
 34  ω     81.00 164.00   0.50    3.31    --   96.04 145.00 120.00  166
 35  ω     99.00 160.00   0.50    3.31    --   96.04 117.00 150.00  122
 36  ω     26.00 127.00   0.50    3.31    --   96.04 -87.00-180.00  202
 37  ω     82.00 164.00   0.50    3.31    --   96.04  33.00-120.00  164
 38  ω     44.00 127.00   0.50    3.31    --   96.04-145.00 -30.00  166
 39  ω     81.00 164.00   0.50    3.31    --   96.04 145.00  60.00  166
 40  ω     99.00 160.00   0.50    3.31    --   96.04 117.00 -90.00  122
 41  ω     99.00 160.00   0.50    3.31    --   96.04 117.00-180.00  122
 42  ω     99.00 160.00   0.50    3.31    --   96.04 117.00-150.00  122
 43  ω     28.00  83.00   0.50    3.31    --   96.04 -68.00-180.00  110
 44  ω     81.00 164.00   0.50    3.31    --   96.04 145.00-150.00  166
 45  ω     79.00 162.00   0.50    3.31    --   96.04  42.00   0.00  166
 46  ω     79.00 162.00   0.50    3.31    --   96.04  42.00-180.00  166
 47  ω     44.00 127.00   0.50    3.31    --   96.04-145.00  90.00  166
 48  ω     99.00 160.00   0.50    3.31    --   96.04 117.00 120.00  122
 49  ω     99.00 160.00   0.50    3.31    --   96.04 117.00  60.00  122
 50  ω     29.00  57.00   0.50    3.31    --   96.04 -50.00 -90.00   56
 51  ω     23.00 106.00   0.50    3.31    --   96.04 -96.00  90.00  166
 52  ω     32.00 110.00   0.50    3.31    --   96.04-117.00  90.00  156
 53  ω     79.00 162.00   0.50    3.31    --   96.04  42.00 -90.00  166
 54  ω     29.00  57.00   0.50    3.31    --   96.04 -50.00-180.00   56
 55  ω     28.00  68.00   0.50    3.31    --   96.04 -59.00-150.00   80
 56  ω     28.00  68.00   0.50    3.31    --   96.04 -59.00-120.00   80
 57  ω     28.00  68.00   0.50    3.31    --   96.04 -59.00 -60.00   80
 58  ω     23.00 106.00   0.50    3.31    --   96.04 -96.00 150.00  166
 59  ω   -108.00 -17.00   0.50    0.83    --  -40.83 -65.00 120.00  182
 60  ω   -109.00 -14.00   0.50    0.83    --  -40.83 -77.00  30.00  190
 61  ω    -64.00  27.00   0.50    0.83    --  -40.83  65.00  60.00  182
 62  ω     14.00 110.00   0.50    0.83    --   40.83  77.00 -60.00  192
 63  ω     14.00 110.00   0.50    0.83    --   40.83  77.00  60.00  192
 64  ω     18.00 109.00   0.50    0.83    --   40.83  65.00 -90.00  182
 65  ω     14.00 110.00   0.50    0.83    --   40.83  77.00   0.00  192
 66  ω     14.00 110.00   0.50    0.83    --   40.83  77.00 120.00  192
 67  ω     14.00 110.00   0.50    0.83    --   40.83  77.00 -30.00  192
 68  ω     14.00 110.00   0.50    0.83    --   40.83  77.00-150.00  192
 69  ω     14.00 110.00   0.50    0.83    --   40.83  77.00 -90.00  192
 70  ω     14.00 110.00   0.50    0.83    --   40.83  77.00  30.00  192
 71  ω     14.00 110.00   0.50    0.83    --   40.83  77.00-120.00  192
 72  ω     14.00 110.00   0.50    0.83    --   40.83  77.00  90.00  192
 73  ω     14.00 110.00   0.50    0.83    --   40.83  77.00-180.00  192
 74  ω     18.00 109.00   0.50    0.83    --   40.83  65.00-180.00  182
 75  ω     18.00 109.00   0.50    0.83    --   40.83  65.00 120.00  182
 76  ω     18.00 109.00   0.50    0.83    --   40.83  65.00-120.00  182
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0729477000
_diffrn_orient_matrix_UB_12      0.1337114000
_diffrn_orient_matrix_UB_13      -0.0537918000
_diffrn_orient_matrix_UB_21      0.0059945000
_diffrn_orient_matrix_UB_22      -0.0019797000
_diffrn_orient_matrix_UB_23      0.1162326000
_diffrn_orient_matrix_UB_31      0.2029911000
_diffrn_orient_matrix_UB_32      0.0202207000
_diffrn_orient_matrix_UB_33      -0.0198102000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3231
_reflns_number_total             4006
_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 1.171.43.143a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 42.90a 64-bit (release 14-04-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.143a (Rigaku OD, 2024)'
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.377
_refine_diff_density_min         -0.262
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         4006
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0790
_refine_ls_R_factor_gt           0.0698
_refine_ls_restrained_S_all      1.064
_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)+(0.1611P)²+0.0110P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2001
_refine_ls_wR_factor_ref         0.2107
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C10(H10), C18(H18), C22(H22), C24(H24), C26(H26), C13(H13), C7(H7),
 C15(H15), C17(H17), C9(H9), C19(H19), C5(H5), C21(H21), C11(H11), C23(H23),
 C3(H3), C25(H25)
;
_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
N1 N 0.2887(2) 1.12674(14) 0.70744(12) 0.0454(4) Uani 1 1 d . . . . .
N4 N 0.8212(2) -0.12916(13) 0.79173(12) 0.0462(4) Uani 1 1 d . . . . .
N6 N 0.3507(3) 1.12238(15) 0.87265(13) 0.0563(5) Uani 1 1 d . . . . .
N3 N 0.8769(3) -0.12502(17) 0.62129(14) 0.0613(5) Uani 1 1 d . . . . .
O1 O 0.7678(4) 0.48195(14) 0.70732(15) 0.0975(7) Uani 1 1 d . . . . .
N2 N 0.7980(3) 0.38600(16) 0.78929(16) 0.0672(6) Uani 1 1 d . . . . .
O4 O 0.8300(4) 0.37240(16) 0.88340(16) 0.0986(7) Uani 1 1 d . . . . .
C1 C 0.8096(3) 0.08547(17) 0.74105(14) 0.0457(5) Uani 1 1 d . . . . .
C4 C 0.3405(3) 0.90825(17) 0.76377(14) 0.0457(5) Uani 1 1 d . . . . .
C6 C 0.8686(3) 0.17285(17) 0.85793(15) 0.0513(5) Uani 1 1 d . . . . .
H6 H 0.911629 0.165200 0.925407 0.062 Uiso 1 1 calc R U . . .
C8 C 0.3329(3) 1.00911(16) 0.78541(14) 0.0456(4) Uani 1 1 d . . . . .
C10 C 0.8746(3) 0.07523(16) 0.84191(15) 0.0487(5) Uani 1 1 d . . . . .
H10 H 0.922543 0.001318 0.898819 0.058 Uiso 1 1 calc R U . . .
C12 C 0.3021(3) 1.19258(18) 0.76465(16) 0.0515(5) Uani 1 1 d . . . . .
O2 O 0.3607(4) 0.61772(18) 0.61947(18) 0.1089(8) Uani 1 1 d . . . . .
C14 C 0.8525(3) -0.19381(19) 0.72969(17) 0.0539(5) Uani 1 1 d . . . . .
N5 N 0.3500(4) 0.60743(18) 0.71552(19) 0.0784(6) Uani 1 1 d . . . . .
C16 C 0.7980(3) 0.28269(17) 0.77317(16) 0.0518(5) Uani 1 1 d . . . . .
C18 C 0.3983(3) 0.80881(19) 0.64573(17) 0.0565(5) Uani 1 1 d . . . . .
H18 H 0.431430 0.809467 0.576699 0.068 Uiso 1 1 calc R U . . .
C20 C 0.8252(3) -0.01374(17) 0.71578(15) 0.0475(5) Uani 1 1 d . . . . .
C22 C 0.7375(3) 0.19822(18) 0.65784(16) 0.0546(5) Uani 1 1 d . . . . .
H22 H 0.691798 0.206728 0.590625 0.065 Uiso 1 1 calc R U . . .
C24 C 0.2296(3) 1.18121(18) 0.59660(15) 0.0545(5) Uani 1 1 d . . . . .
H24 H 0.214183 1.136996 0.560204 0.065 Uiso 1 1 calc R U . . .
C26 C 0.3931(3) 0.90684(17) 0.66116(16) 0.0518(5) Uani 1 1 d . . . . .
H26 H 0.425016 0.973546 0.602310 0.062 Uiso 1 1 calc R U . . .
O3 O 0.3382(4) 0.51559(17) 0.79818(19) 0.1178(9) Uani 1 1 d . . . . .
C13 C 0.3682(3) 1.01237(18) 0.88394(15) 0.0520(5) Uani 1 1 d . . . . .
H13 H 0.400887 0.945437 0.951521 0.062 Uiso 1 1 calc R U . . .
C7 C 0.7852(3) -0.18142(18) 0.90506(15) 0.0535(5) Uani 1 1 d . . . . .
H7 H 0.760648 -0.137137 0.944913 0.064 Uiso 1 1 calc R U . . .
C15 C 0.8601(3) -0.01685(19) 0.61381(16) 0.0547(5) Uani 1 1 d . . . . .
H15 H 0.870764 0.049070 0.546829 0.066 Uiso 1 1 calc R U . . .
C2 C 0.3540(3) 0.70965(18) 0.73346(17) 0.0566(5) Uani 1 1 d . . . . .
C17 C 0.3014(3) 0.80465(18) 0.85159(17) 0.0577(5) Uani 1 1 d . . . . .
H17 H 0.269573 0.802885 0.921183 0.069 Uiso 1 1 calc R U . . .
C9 C 0.7324(3) 0.29642(18) 0.67264(16) 0.0573(5) Uani 1 1 d . . . . .
H9 H 0.685583 0.370760 0.616024 0.069 Uiso 1 1 calc R U . . .
C19 C 0.2655(3) 1.31490(19) 0.70579(19) 0.0617(6) Uani 1 1 d . . . . .
H19 H 0.276608 1.359886 0.742167 0.074 Uiso 1 1 calc R U . . .
C5 C 0.8519(4) -0.3141(2) 0.7852(2) 0.0671(6) Uani 1 1 d . . . . .
H5 H 0.873343 -0.358705 0.745604 0.081 Uiso 1 1 calc R U . . .
C21 C 0.3086(4) 0.70625(19) 0.83800(18) 0.0638(6) Uani 1 1 d . . . . .
H21 H 0.283599 0.637849 0.897702 0.077 Uiso 1 1 calc R U . . .
C11 C 0.7861(4) -0.2977(2) 0.95738(18) 0.0665(6) Uani 1 1 d . . . . .
H11 H 0.764280 -0.333892 1.034124 0.080 Uiso 1 1 calc R U . . .
C23 C 0.1944(4) 1.2994(2) 0.54139(18) 0.0675(6) Uani 1 1 d . . . . .
H23 H 0.156621 1.336416 0.466074 0.081 Uiso 1 1 calc R U . . .
C3 C 0.2136(4) 1.3680(2) 0.5956(2) 0.0701(6) Uani 1 1 d . . . . .
H3 H 0.190807 1.449419 0.555833 0.084 Uiso 1 1 calc R U . . .
C25 C 0.8198(4) -0.3651(2) 0.8970(2) 0.0730(7) Uani 1 1 d . . . . .
H25 H 0.819963 -0.445201 0.934254 0.088 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
N1 C8 1.392(2) . ?
N1 C12 1.399(2) . ?
N1 C24 1.376(2) . ?
N4 C14 1.401(2) . ?
N4 C20 1.387(2) . ?
N4 C7 1.378(2) . ?
N6 C12 1.337(2) . ?
N6 C13 1.349(3) . ?
N3 C14 1.334(3) . ?
N3 C15 1.345(3) . ?
O1 N2 1.221(2) . ?
N2 O4 1.218(2) . ?
N2 C16 1.453(3) . ?
C1 C10 1.398(3) . ?
C1 C20 1.455(3) . ?
C1 C22 1.400(3) . ?
C4 C8 1.455(3) . ?
C4 C26 1.399(2) . ?
C4 C17 1.398(3) . ?
C6 H6 0.9300 . ?
C6 C10 1.371(3) . ?
C6 C16 1.382(3) . ?
C8 C13 1.377(3) . ?
C10 H10 0.9300 . ?
C12 C19 1.396(3) . ?
O2 N5 1.223(3) . ?
C14 C5 1.398(3) . ?
N5 O3 1.220(3) . ?
N5 C2 1.459(3) . ?
C16 C9 1.378(3) . ?
C18 H18 0.9300 . ?
C18 C26 1.373(3) . ?
C18 C2 1.375(3) . ?
C20 C15 1.380(3) . ?
C22 H22 0.9300 . ?
C22 C9 1.371(3) . ?
C24 H24 0.9300 . ?
C24 C23 1.348(3) . ?
C26 H26 0.9300 . ?
C13 H13 0.9300 . ?
C7 H7 0.9300 . ?
C7 C11 1.349(3) . ?
C15 H15 0.9300 . ?
C2 C21 1.390(3) . ?
C17 H17 0.9300 . ?
C17 C21 1.362(3) . ?
C9 H9 0.9300 . ?
C19 H19 0.9300 . ?
C19 C3 1.355(3) . ?
C5 H5 0.9300 . ?
C5 C25 1.354(3) . ?
C21 H21 0.9300 . ?
C11 H11 0.9300 . ?
C11 C25 1.413(3) . ?
C23 H23 0.9300 . ?
C23 C3 1.408(3) . ?
C3 H3 0.9300 . ?
C25 H25 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 N1 C12 106.72(15) . . ?
C24 N1 C8 132.43(16) . . ?
C24 N1 C12 120.73(17) . . ?
C20 N4 C14 106.42(16) . . ?
C7 N4 C14 121.19(17) . . ?
C7 N4 C20 132.30(16) . . ?
C12 N6 C13 105.03(16) . . ?
C14 N3 C15 105.04(16) . . ?
O1 N2 C16 118.16(19) . . ?
O4 N2 O1 123.4(2) . . ?
O4 N2 C16 118.40(18) . . ?
C10 C1 C20 123.33(17) . . ?
C10 C1 C22 117.80(18) . . ?
C22 C1 C20 118.73(17) . . ?
C26 C4 C8 123.82(16) . . ?
C17 C4 C8 118.53(17) . . ?
C17 C4 C26 117.59(18) . . ?
C10 C6 H6 120.2 . . ?
C10 C6 C16 119.57(18) . . ?
C16 C6 H6 120.2 . . ?
N1 C8 C4 126.46(16) . . ?
C13 C8 N1 104.15(17) . . ?
C13 C8 C4 129.38(18) . . ?
C1 C10 H10 119.6 . . ?
C6 C10 C1 120.79(17) . . ?
C6 C10 H10 119.6 . . ?
N6 C12 N1 110.83(17) . . ?
N6 C12 C19 130.2(2) . . ?
C19 C12 N1 119.01(19) . . ?
N3 C14 N4 111.06(18) . . ?
N3 C14 C5 130.0(2) . . ?
C5 C14 N4 118.93(19) . . ?
O2 N5 C2 118.7(2) . . ?
O3 N5 O2 123.6(2) . . ?
O3 N5 C2 117.7(2) . . ?
C6 C16 N2 119.25(18) . . ?
C9 C16 N2 119.35(18) . . ?
C9 C16 C6 121.38(19) . . ?
C26 C18 H18 120.4 . . ?
C26 C18 C2 119.28(19) . . ?
C2 C18 H18 120.4 . . ?
N4 C20 C1 127.02(16) . . ?
C15 C20 N4 104.42(17) . . ?
C15 C20 C1 128.43(18) . . ?
C1 C22 H22 119.1 . . ?
C9 C22 C1 121.85(18) . . ?
C9 C22 H22 119.1 . . ?
N1 C24 H24 120.4 . . ?
C23 C24 N1 119.2(2) . . ?
C23 C24 H24 120.4 . . ?
C4 C26 H26 119.4 . . ?
C18 C26 C4 121.23(18) . . ?
C18 C26 H26 119.4 . . ?
N6 C13 C8 113.27(17) . . ?
N6 C13 H13 123.4 . . ?
C8 C13 H13 123.4 . . ?
N4 C7 H7 120.5 . . ?
C11 C7 N4 119.08(19) . . ?
C11 C7 H7 120.5 . . ?
N3 C15 C20 113.07(18) . . ?
N3 C15 H15 123.5 . . ?
C20 C15 H15 123.5 . . ?
C18 C2 N5 119.3(2) . . ?
C18 C2 C21 121.1(2) . . ?
C21 C2 N5 119.5(2) . . ?
C4 C17 H17 119.1 . . ?
C21 C17 C4 121.78(19) . . ?
C21 C17 H17 119.1 . . ?
C16 C9 H9 120.7 . . ?
C22 C9 C16 118.60(18) . . ?
C22 C9 H9 120.7 . . ?
C12 C19 H19 120.1 . . ?
C3 C19 C12 119.9(2) . . ?
C3 C19 H19 120.1 . . ?
C14 C5 H5 120.3 . . ?
C25 C5 C14 119.5(2) . . ?
C25 C5 H5 120.3 . . ?
C2 C21 H21 120.5 . . ?
C17 C21 C2 118.94(19) . . ?
C17 C21 H21 120.5 . . ?
C7 C11 H11 119.6 . . ?
C7 C11 C25 120.8(2) . . ?
C25 C11 H11 119.6 . . ?
C24 C23 H23 119.4 . . ?
C24 C23 C3 121.3(2) . . ?
C3 C23 H23 119.4 . . ?
C19 C3 C23 119.8(2) . . ?
C19 C3 H3 120.1 . . ?
C23 C3 H3 120.1 . . ?
C5 C25 C11 120.5(2) . . ?
C5 C25 H25 119.7 . . ?
C11 C25 H25 119.7 . . ?

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
N1 C8 C13 N6 -0.5(2) . . . . ?
N1 C12 C19 C3 1.5(3) . . . . ?
N1 C24 C23 C3 -1.2(4) . . . . ?
N4 C14 C5 C25 0.5(3) . . . . ?
N4 C20 C15 N3 0.2(2) . . . . ?
N4 C7 C11 C25 -1.2(4) . . . . ?
N6 C12 C19 C3 -178.4(2) . . . . ?
N3 C14 C5 C25 -178.6(2) . . . . ?
O1 N2 C16 C6 166.8(2) . . . . ?
O1 N2 C16 C9 -11.5(3) . . . . ?
N2 C16 C9 C22 178.48(19) . . . . ?
O4 N2 C16 C6 -12.4(3) . . . . ?
O4 N2 C16 C9 169.4(2) . . . . ?
C1 C20 C15 N3 176.17(19) . . . . ?
C1 C22 C9 C16 -0.9(3) . . . . ?
C4 C8 C13 N6 178.87(18) . . . . ?
C4 C17 C21 C2 -0.8(4) . . . . ?
C6 C16 C9 C22 0.2(3) . . . . ?
C8 N1 C12 N6 -0.4(2) . . . . ?
C8 N1 C12 C19 179.70(18) . . . . ?
C8 N1 C24 C23 179.1(2) . . . . ?
C8 C4 C26 C18 179.78(19) . . . . ?
C8 C4 C17 C21 -179.0(2) . . . . ?
C10 C1 C20 N4 31.5(3) . . . . ?
C10 C1 C20 C15 -143.6(2) . . . . ?
C10 C1 C22 C9 1.0(3) . . . . ?
C10 C6 C16 N2 -177.90(18) . . . . ?
C10 C6 C16 C9 0.3(3) . . . . ?
C12 N1 C8 C4 -178.88(17) . . . . ?
C12 N1 C8 C13 0.5(2) . . . . ?
C12 N1 C24 C23 3.6(3) . . . . ?
C12 N6 C13 C8 0.3(2) . . . . ?
C12 C19 C3 C23 0.9(4) . . . . ?
O2 N5 C2 C18 -9.9(4) . . . . ?
O2 N5 C2 C21 168.5(3) . . . . ?
C14 N4 C20 C1 -176.47(18) . . . . ?
C14 N4 C20 C15 -0.5(2) . . . . ?
C14 N4 C7 C11 2.1(3) . . . . ?
C14 N3 C15 C20 0.1(3) . . . . ?
C14 C5 C25 C11 0.3(4) . . . . ?
N5 C2 C21 C17 -175.9(2) . . . . ?
C16 C6 C10 C1 -0.3(3) . . . . ?
C18 C2 C21 C17 2.5(4) . . . . ?
C20 N4 C14 N3 0.6(2) . . . . ?
C20 N4 C14 C5 -178.68(18) . . . . ?
C20 N4 C7 C11 178.1(2) . . . . ?
C20 C1 C10 C6 175.23(18) . . . . ?
C20 C1 C22 C9 -174.84(19) . . . . ?
C22 C1 C10 C6 -0.4(3) . . . . ?
C22 C1 C20 N4 -152.91(19) . . . . ?
C22 C1 C20 C15 32.0(3) . . . . ?
C24 N1 C8 C4 5.2(3) . . . . ?
C24 N1 C8 C13 -175.4(2) . . . . ?
C24 N1 C12 N6 176.13(17) . . . . ?
C24 N1 C12 C19 -3.8(3) . . . . ?
C24 C23 C3 C19 -1.1(4) . . . . ?
C26 C4 C8 N1 32.1(3) . . . . ?
C26 C4 C8 C13 -147.1(2) . . . . ?
C26 C4 C17 C21 -1.8(3) . . . . ?
C26 C18 C2 N5 176.8(2) . . . . ?
C26 C18 C2 C21 -1.6(4) . . . . ?
O3 N5 C2 C18 169.2(3) . . . . ?
O3 N5 C2 C21 -12.3(4) . . . . ?
C13 N6 C12 N1 0.1(2) . . . . ?
C13 N6 C12 C19 180.0(2) . . . . ?
C7 N4 C14 N3 177.53(18) . . . . ?
C7 N4 C14 C5 -1.7(3) . . . . ?
C7 N4 C20 C1 7.0(3) . . . . ?
C7 N4 C20 C15 -176.9(2) . . . . ?
C7 C11 C25 C5 0.0(4) . . . . ?
C15 N3 C14 N4 -0.4(2) . . . . ?
C15 N3 C14 C5 178.7(2) . . . . ?
C2 C18 C26 C4 -1.1(3) . . . . ?
C17 C4 C8 N1 -150.9(2) . . . . ?
C17 C4 C8 C13 29.9(3) . . . . ?
C17 C4 C26 C18 2.7(3) . . . . ?

_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 1.550
_oxdiff_exptl_absorpt_empirical_full_min 0.738
