# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# 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_04_3
_database_code_depnum_ccdc_archive 'CCDC 2210453'
loop_
_audit_author_name
_audit_author_address
'Gong Jianye'
;Inner Mongolia University
China
;
_audit_update_record             
;
2022-09-30 deposited with the CCDC.	2023-07-31 downloaded from the CCDC.
;
_audit_creation_date             2020-06-26
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H24 N4 O2'
_chemical_formula_sum            'C26 H24 N4 O2'
_chemical_formula_weight         424.49
_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      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                   21.4658(15)
_cell_length_b                   11.4890(6)
_cell_length_c                   8.7489(5)
_cell_angle_alpha                90
_cell_angle_beta                 95.255(6)
_cell_angle_gamma                90
_cell_volume                     2148.6(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3351
_cell_measurement_temperature    100.0(3)
_cell_measurement_theta_max      73.0870
_cell_measurement_theta_min      4.3510
_shelx_estimated_absorpt_T_max   0.941
_shelx_estimated_absorpt_T_min   0.923
_exptl_absorpt_coefficient_mu    0.680
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.29132
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0524
_diffrn_reflns_av_unetI/netI     0.0507
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            8594
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.448
_diffrn_reflns_theta_min         2.067
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -77.00 -16.00   1.00    1.00    --  -40.98 -57.00   0.00   61
  2  ω     23.00  95.00   1.00    1.00    --   40.98-125.00-120.00   72
  3  ω     34.00 109.00   1.00    1.20    --  106.95 -95.00-150.00   75
  4  ω     32.00  98.00   1.00    1.20    --  106.95-103.00  19.00   66
  5  ω     61.00 136.00   1.00    1.20    --  106.95 -77.00  30.00   75
  6  ω     97.00 124.00   1.00    1.20    --  106.95  30.00  30.00   27
  7  ω     87.00 178.00   1.00    1.20    --  106.95  45.00  60.00   91
  8  ω     96.00 129.00   1.00    1.20    --  106.95 125.00 -30.00   33
  9  ω     81.00 177.00   1.00    1.20    --  106.95  77.00 150.00   96
 10  ω    -57.00  -9.00   1.00    1.00    --  -40.98 125.00-120.00   48
 11  ω   -108.00 -44.00   1.00    1.00    --  -40.98 -77.00 -30.00   64
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0687062000
_diffrn_orient_matrix_UB_12      0.0407492000
_diffrn_orient_matrix_UB_13      -0.0199539000
_diffrn_orient_matrix_UB_21      0.0213746000
_diffrn_orient_matrix_UB_22      0.1221031000
_diffrn_orient_matrix_UB_23      -0.0460330000
_diffrn_orient_matrix_UB_31      -0.0045824000
_diffrn_orient_matrix_UB_32      -0.0376234000
_diffrn_orient_matrix_UB_33      -0.1694669000
_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              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3328
_reflns_number_total             4205
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_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  (Sheldrick, 2015)'
_refine_diff_density_max         0.515
_refine_diff_density_min         -0.567
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     303
_refine_ls_number_reflns         4205
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.1022
_refine_ls_R_factor_gt           0.0867
_refine_ls_restrained_S_all      1.105
_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)+(0.1414P)²+2.0283P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2371
_refine_ls_wR_factor_ref         0.2628
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C23-C24
 1.55 with sigma of 0.02
3. Rigid bond restraints
 C23, C24
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C23 \\sim C24: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.004 within 2A
5. Others
 Sof(C26B)=Sof(H26C)=Sof(H26D)=1-FVAR(1)
 Sof(C26)=Sof(H26A)=Sof(H26B)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B), C25(H25A,H25B), C26(H26A,H26B), C24(H24A,H24B), C26B(H26C,H26D)
6.b Aromatic/amide H refined with riding coordinates:
 C2(H2A), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C14(H14), C15(H15), C17(H17), C18(H18), C20(H20)
;
_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 0.58235(11) 0.83841(18) 0.1397(3) 0.0468(7) Uani 1 1 d . . . . .
O2 O 0.72640(12) 0.5598(2) -0.0443(3) 0.0502(7) Uani 1 1 d . . . . .
N1 N 0.17891(12) 0.6404(2) 0.4089(3) 0.0326(6) Uani 1 1 d . . . . .
N2 N 0.47271(11) 0.5523(2) 0.3194(3) 0.0323(6) Uani 1 1 d . . . . .
N3 N 0.52906(12) 0.5641(2) 0.2642(3) 0.0343(6) Uani 1 1 d . . . . .
N4 N 0.62885(15) 0.6713(2) 0.0941(5) 0.0572(10) Uani 1 1 d . . . . .
C1 C 0.13974(14) 0.7401(3) 0.4014(3) 0.0324(7) Uani 1 1 d . . . . .
C2 C 0.16134(15) 0.8462(3) 0.4627(3) 0.0339(7) Uani 1 1 d . . . . .
H2A H 0.202194 0.852509 0.507466 0.041 Uiso 1 1 calc R U . . .
C3 C 0.12216(17) 0.9421(3) 0.4572(3) 0.0405(8) Uani 1 1 d . . . . .
H3 H 0.137297 1.013120 0.495792 0.049 Uiso 1 1 calc R U . . .
C4 C 0.06028(16) 0.9334(3) 0.3944(4) 0.0423(8) Uani 1 1 d . . . . .
H4 H 0.033719 0.997385 0.393564 0.051 Uiso 1 1 calc R U . . .
C5 C 0.03908(15) 0.8286(3) 0.3338(4) 0.0438(8) Uani 1 1 d . . . . .
H5 H -0.002188 0.821947 0.292012 0.053 Uiso 1 1 calc R U . . .
C6 C 0.07836(15) 0.7325(3) 0.3340(4) 0.0395(7) Uani 1 1 d . . . . .
H6 H 0.063772 0.663121 0.289273 0.047 Uiso 1 1 calc R U . . .
C7 C 0.15180(13) 0.5280(3) 0.4237(3) 0.0305(6) Uani 1 1 d . . . . .
C8 C 0.16723(14) 0.4359(3) 0.3302(3) 0.0342(7) Uani 1 1 d . . . . .
H8 H 0.195736 0.447176 0.257706 0.041 Uiso 1 1 calc R U . A 2
C9 C 0.14019(16) 0.3281(3) 0.3455(4) 0.0386(7) Uani 1 1 d . . . . .
H9 H 0.150631 0.266976 0.283069 0.046 Uiso 1 1 calc R U . B 2
C10 C 0.09764(16) 0.3101(3) 0.4529(4) 0.0424(8) Uani 1 1 d . . . . .
H10 H 0.079387 0.237379 0.462534 0.051 Uiso 1 1 calc R U . C 2
C11 C 0.08258(16) 0.4015(3) 0.5458(4) 0.0431(8) Uani 1 1 d . . . . .
H11 H 0.053883 0.390110 0.617886 0.052 Uiso 1 1 calc R U . . .
C12 C 0.10987(15) 0.5094(3) 0.5323(4) 0.0389(7) Uani 1 1 d . . . . .
H12 H 0.100022 0.569853 0.596519 0.047 Uiso 1 1 calc R U . . .
C13 C 0.24365(13) 0.6482(2) 0.3900(3) 0.0275(6) Uani 1 1 d . . . . .
C14 C 0.26704(13) 0.7306(2) 0.2932(3) 0.0294(6) Uani 1 1 d . . . . .
H14 H 0.240230 0.785230 0.243925 0.035 Uiso 1 1 calc R U . . .
C15 C 0.33002(13) 0.7316(2) 0.2699(3) 0.0292(6) Uani 1 1 d . . . . .
H15 H 0.344811 0.786735 0.204376 0.035 Uiso 1 1 calc R U . . .
C16 C 0.37156(13) 0.6520(2) 0.3424(3) 0.0273(6) Uani 1 1 d . . . . .
C17 C 0.34877(13) 0.5716(2) 0.4436(3) 0.0285(6) Uani 1 1 d . . . . .
H17 H 0.375958 0.518807 0.495251 0.034 Uiso 1 1 calc R U . . .
C18 C 0.28580(13) 0.5704(2) 0.4672(3) 0.0291(6) Uani 1 1 d . . . . .
H18 H 0.271276 0.517003 0.535426 0.035 Uiso 1 1 calc R U . . .
C19 C 0.43688(13) 0.6492(2) 0.3024(3) 0.0279(6) Uani 1 1 d . . . . .
C20 C 0.47207(13) 0.7305(2) 0.2346(4) 0.0316(6) Uani 1 1 d . . . . .
H20 H 0.460953 0.806803 0.209102 0.038 Uiso 1 1 calc R U . . .
C21 C 0.52875(14) 0.6739(2) 0.2119(4) 0.0309(6) Uani 1 1 d . . . . .
C22 C 0.58149(14) 0.7323(3) 0.1452(4) 0.0341(7) Uani 1 1 d . . . . .
C23 C 0.6800(2) 0.7364(4) 0.0350(9) 0.1002(18) Uani 1 1 d D U . . .
H23A H 0.664068 0.775667 -0.058693 0.120 Uiso 1 1 calc R U . D 2
H23B H 0.693926 0.795805 0.109210 0.120 Uiso 1 1 calc R U . D 2
C25 C 0.6768(2) 0.4972(4) 0.0136(6) 0.0647(12) Uani 1 1 d . . . . .
H25A H 0.690215 0.474648 0.118307 0.078 Uiso 1 1 calc R U . E 2
H25B H 0.670738 0.426053 -0.045691 0.078 Uiso 1 1 calc R U . E 2
C26 C 0.6462(4) 0.5452(7) 0.1263(10) 0.032(3) Uani 0.361(11) 1 d . . P F 1
H26A H 0.672403 0.540547 0.222405 0.038 Uiso 0.361(11) 1 calc R U P F 1
H26B H 0.608388 0.500957 0.137639 0.038 Uiso 0.361(11) 1 calc R U P F 1
C24 C 0.7299(3) 0.6710(4) 0.0051(10) 0.1054(18) Uani 1 1 d D U . G 2
H24A H 0.751148 0.713894 -0.070234 0.126 Uiso 1 1 calc R U . G 2
H24B H 0.757883 0.670704 0.098694 0.126 Uiso 1 1 calc R U . G 2
C26B C 0.6177(3) 0.5526(4) 0.0143(6) 0.0382(16) Uani 0.639(11) 1 d . . P F 2
H26C H 0.589663 0.505462 0.069424 0.046 Uiso 0.639(11) 1 calc R U P F 2
H26D H 0.598997 0.563440 -0.089972 0.046 Uiso 0.639(11) 1 calc R U P F 2
H2 H 0.4622(17) 0.481(3) 0.348(4) 0.040(9) Uiso 1 1 d . . . . .


_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 C22 1.220(4) . ?
O2 C25 1.417(5) . ?
O2 C24 1.349(5) . ?
N1 C1 1.419(4) . ?
N1 C7 1.427(4) . ?
N1 C13 1.417(4) . ?
N2 N3 1.350(3) . ?
N2 C19 1.354(4) . ?
N2 H2 0.89(4) . ?
N3 C21 1.342(4) . ?
N4 C22 1.345(4) . ?
N4 C23 1.462(5) . ?
N4 C26 1.515(8) . ?
N4 C26B 1.541(6) . ?
C1 C2 1.393(4) . ?
C1 C6 1.396(4) . ?
C2 H2A 0.9300 . ?
C2 C3 1.385(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.394(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.377(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.388(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.395(4) . ?
C7 C12 1.384(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.379(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.385(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.384(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.381(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.394(4) . ?
C13 C18 1.400(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.385(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.389(4) . ?
C16 C17 1.398(4) . ?
C16 C19 1.476(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.386(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.370(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.410(4) . ?
C21 C22 1.481(4) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.353(6) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.352(9) . ?
C25 C26B 1.420(7) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C26B H26C 0.9700 . ?
C26B H26D 0.9700 . ?

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 O2 C25 112.8(3) . . ?
C1 N1 C7 119.3(2) . . ?
C13 N1 C1 121.8(2) . . ?
C13 N1 C7 118.7(2) . . ?
N3 N2 C19 113.4(2) . . ?
N3 N2 H2 117(2) . . ?
C19 N2 H2 129(2) . . ?
C21 N3 N2 103.9(2) . . ?
C22 N4 C23 117.7(3) . . ?
C22 N4 C26 128.1(4) . . ?
C22 N4 C26B 121.4(3) . . ?
C23 N4 C26 112.1(4) . . ?
C23 N4 C26B 112.6(3) . . ?
C2 C1 N1 120.9(3) . . ?
C2 C1 C6 119.0(3) . . ?
C6 C1 N1 120.1(3) . . ?
C1 C2 H2A 119.9 . . ?
C3 C2 C1 120.2(3) . . ?
C3 C2 H2A 119.9 . . ?
C2 C3 H3 119.7 . . ?
C2 C3 C4 120.7(3) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 120.5 . . ?
C5 C4 C3 119.0(3) . . ?
C5 C4 H4 120.5 . . ?
C4 C5 H5 119.5 . . ?
C4 C5 C6 121.0(3) . . ?
C6 C5 H5 119.5 . . ?
C1 C6 H6 120.0 . . ?
C5 C6 C1 120.0(3) . . ?
C5 C6 H6 120.0 . . ?
C8 C7 N1 120.8(3) . . ?
C12 C7 N1 119.9(3) . . ?
C12 C7 C8 119.3(3) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 120.0(3) . . ?
C9 C8 H8 120.0 . . ?
C8 C9 H9 119.7 . . ?
C8 C9 C10 120.6(3) . . ?
C10 C9 H9 119.7 . . ?
C9 C10 H10 120.4 . . ?
C11 C10 C9 119.3(3) . . ?
C11 C10 H10 120.4 . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.4(3) . . ?
C12 C11 H11 119.8 . . ?
C7 C12 H12 119.8 . . ?
C11 C12 C7 120.4(3) . . ?
C11 C12 H12 119.8 . . ?
C14 C13 N1 121.7(3) . . ?
C14 C13 C18 118.3(3) . . ?
C18 C13 N1 120.0(3) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 C13 120.3(3) . . ?
C15 C14 H14 119.8 . . ?
C14 C15 H15 119.3 . . ?
C14 C15 C16 121.5(3) . . ?
C16 C15 H15 119.3 . . ?
C15 C16 C17 118.4(3) . . ?
C15 C16 C19 119.4(3) . . ?
C17 C16 C19 122.1(3) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.2(3) . . ?
C18 C17 H17 119.9 . . ?
C13 C18 H18 119.4 . . ?
C17 C18 C13 121.2(3) . . ?
C17 C18 H18 119.4 . . ?
N2 C19 C16 122.3(2) . . ?
N2 C19 C20 106.1(2) . . ?
C20 C19 C16 131.4(3) . . ?
C19 C20 H20 127.4 . . ?
C19 C20 C21 105.3(2) . . ?
C21 C20 H20 127.4 . . ?
N3 C21 C20 111.3(3) . . ?
N3 C21 C22 125.5(3) . . ?
C20 C21 C22 123.1(3) . . ?
O1 C22 N4 119.6(3) . . ?
O1 C22 C21 118.9(3) . . ?
N4 C22 C21 121.5(3) . . ?
N4 C23 H23A 108.6 . . ?
N4 C23 H23B 108.6 . . ?
H23A C23 H23B 107.6 . . ?
C24 C23 N4 114.7(4) . . ?
C24 C23 H23A 108.6 . . ?
C24 C23 H23B 108.6 . . ?
O2 C25 H25A 107.7 . . ?
O2 C25 H25B 107.7 . . ?
O2 C25 C26B 118.3(4) . . ?
H25A C25 H25B 107.1 . . ?
C26 C25 O2 119.0(5) . . ?
C26B C25 H25A 107.7 . . ?
C26B C25 H25B 107.7 . . ?
N4 C26 H26A 109.1 . . ?
N4 C26 H26B 109.1 . . ?
C25 C26 N4 112.5(6) . . ?
C25 C26 H26A 109.1 . . ?
C25 C26 H26B 109.1 . . ?
H26A C26 H26B 107.8 . . ?
O2 C24 C23 124.5(5) . . ?
O2 C24 H24A 106.2 . . ?
O2 C24 H24B 106.2 . . ?
C23 C24 H24A 106.2 . . ?
C23 C24 H24B 106.2 . . ?
H24A C24 H24B 106.4 . . ?
N4 C26B H26C 110.3 . . ?
N4 C26B H26D 110.3 . . ?
C25 C26B N4 107.3(4) . . ?
C25 C26B H26C 110.3 . . ?
C25 C26B H26D 110.3 . . ?
H26C C26B H26D 108.5 . . ?

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
O2 C25 C26 N4 46.4(8) . . . . ?
O2 C25 C26B N4 -51.8(6) . . . . ?
N1 C1 C2 C3 -178.7(3) . . . . ?
N1 C1 C6 C5 176.7(3) . . . . ?
N1 C7 C8 C9 -179.5(3) . . . . ?
N1 C7 C12 C11 178.9(3) . . . . ?
N1 C13 C14 C15 -176.1(3) . . . . ?
N1 C13 C18 C17 176.0(3) . . . . ?
N2 N3 C21 C20 0.0(3) . . . . ?
N2 N3 C21 C22 177.2(3) . . . . ?
N2 C19 C20 C21 1.1(3) . . . . ?
N3 N2 C19 C16 174.5(3) . . . . ?
N3 N2 C19 C20 -1.2(3) . . . . ?
N3 C21 C22 O1 -160.6(3) . . . . ?
N3 C21 C22 N4 17.8(5) . . . . ?
N4 C23 C24 O2 32.8(11) . . . . ?
C1 N1 C7 C8 132.5(3) . . . . ?
C1 N1 C7 C12 -47.8(4) . . . . ?
C1 N1 C13 C14 -32.8(4) . . . . ?
C1 N1 C13 C18 148.6(3) . . . . ?
C1 C2 C3 C4 1.8(5) . . . . ?
C2 C1 C6 C5 -2.4(5) . . . . ?
C2 C3 C4 C5 -1.9(5) . . . . ?
C3 C4 C5 C6 -0.2(5) . . . . ?
C4 C5 C6 C1 2.3(5) . . . . ?
C6 C1 C2 C3 0.3(4) . . . . ?
C7 N1 C1 C2 147.2(3) . . . . ?
C7 N1 C1 C6 -31.8(4) . . . . ?
C7 N1 C13 C14 142.2(3) . . . . ?
C7 N1 C13 C18 -36.4(4) . . . . ?
C7 C8 C9 C10 0.0(5) . . . . ?
C8 C7 C12 C11 -1.4(5) . . . . ?
C8 C9 C10 C11 -0.3(5) . . . . ?
C9 C10 C11 C12 -0.3(5) . . . . ?
C10 C11 C12 C7 1.2(5) . . . . ?
C12 C7 C8 C9 0.8(5) . . . . ?
C13 N1 C1 C2 -37.8(4) . . . . ?
C13 N1 C1 C6 143.2(3) . . . . ?
C13 N1 C7 C8 -42.7(4) . . . . ?
C13 N1 C7 C12 137.0(3) . . . . ?
C13 C14 C15 C16 -0.5(4) . . . . ?
C14 C13 C18 C17 -2.6(4) . . . . ?
C14 C15 C16 C17 -1.6(4) . . . . ?
C14 C15 C16 C19 174.1(2) . . . . ?
C15 C16 C17 C18 1.6(4) . . . . ?
C15 C16 C19 N2 -154.4(3) . . . . ?
C15 C16 C19 C20 20.1(5) . . . . ?
C16 C17 C18 C13 0.5(4) . . . . ?
C16 C19 C20 C21 -174.0(3) . . . . ?
C17 C16 C19 N2 21.2(4) . . . . ?
C17 C16 C19 C20 -164.3(3) . . . . ?
C18 C13 C14 C15 2.6(4) . . . . ?
C19 N2 N3 C21 0.8(3) . . . . ?
C19 C16 C17 C18 -174.0(3) . . . . ?
C19 C20 C21 N3 -0.7(4) . . . . ?
C19 C20 C21 C22 -178.0(3) . . . . ?
C20 C21 C22 O1 16.3(5) . . . . ?
C20 C21 C22 N4 -165.3(3) . . . . ?
C22 N4 C23 C24 171.4(6) . . . . ?
C22 N4 C26 C25 153.8(5) . . . . ?
C22 N4 C26B C25 -164.0(4) . . . . ?
C23 N4 C22 O1 0.5(6) . . . . ?
C23 N4 C22 C21 -177.9(5) . . . . ?
C23 N4 C26 C25 -43.3(8) . . . . ?
C23 N4 C26B C25 48.4(6) . . . . ?
C25 O2 C24 C23 -32.5(10) . . . . ?
C26 N4 C22 O1 162.7(5) . . . . ?
C26 N4 C22 C21 -15.8(7) . . . . ?
C24 O2 C25 C26B 43.6(7) . . . . ?
C26B N4 C22 O1 -145.5(4) . . . . ?
C26B N4 C22 C21 36.1(6) . . . . ?
C26B N4 C23 C24 -39.7(8) . . . . ?

_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.378
_oxdiff_exptl_absorpt_empirical_full_min 0.321
