# Electronic Supplementary Material (ESI) 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. 
# 
#######################################################################

data_20230214-sz-02-07
_database_code_depnum_ccdc_archive 'CCDC 2330219'
loop_
_audit_author_name
_audit_author_address
'Shenyou Nie'
;Chongqing Medical University
China
;
_audit_update_record             
;
2024-02-01 deposited with the CCDC.	2024-04-22 downloaded from the CCDC.
;
_audit_creation_date             2023-02-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H20 N2 O3'
_chemical_formula_sum            'C26 H20 N2 O3'
_chemical_formula_weight         408.44
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C26 H20 N2 O3'
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           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   15.6096(3)
_cell_length_b                   16.4461(3)
_cell_length_c                   16.1674(3)
_cell_angle_alpha                90
_cell_angle_beta                 96.7430(10)
_cell_angle_gamma                90
_cell_volume                     4121.74(13)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    6786
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.3990
_cell_measurement_theta_min      3.8530
_shelx_estimated_absorpt_T_max   0.839
_shelx_estimated_absorpt_T_min   0.823
_exptl_absorpt_coefficient_mu    0.700
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44833
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.117a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1712
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0186
_diffrn_reflns_av_unetI/netI     0.0175
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11405
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.491
_diffrn_reflns_theta_min         3.848
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0892
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     11.00  39.00   1.00    1.00    --    0.00  57.00 150.00   28
  2  ω     -1.00  33.00   1.00    1.00    --    0.00  57.00   0.00   34
  3  ω     42.00  67.00   1.00    1.00    --    0.00  57.00   0.00   25
  4  ω    -19.00   6.00   1.00    1.00    --    0.00  57.00 150.00   25
  5  ω     26.00 121.00   1.00    1.00    --   54.00  77.00 -30.00   95
  6  ω     23.00  62.00   1.00    1.00    --   54.00-125.00-150.00   39
  7  ω     26.00 122.00   1.00    1.00    --   54.00  77.00  90.00   96
  8  ω     41.00  80.00   1.00    1.00    --   54.00 -38.00 -60.00   39
  9  ω    140.00 165.00   1.00    1.00    --  108.00  63.00   0.00   25
 10  ω    131.00 177.00   1.00    1.00    --  108.00  25.00 120.00   46
 11  ω     91.00 117.00   1.00    1.00    --  108.00  63.00   0.00   26
 12  ω     79.00 105.00   1.00    1.00    --  108.00 -63.00   0.00   26
 13  ω     81.00 107.00   1.00    1.00    --  108.00-111.00-150.00   26
 14  ω     72.00  98.00   1.00    1.00    --  108.00 -50.00 -90.00   26
 15  ω     58.00  88.00   1.00    1.00    --  108.00 -77.00-120.00   30
 16  ω     38.00  64.00   1.00    1.00    --  108.00 -38.00 120.00   26
 17  ω     55.00 101.00   1.00    1.00    --  108.00-111.00 -30.00   46
 18  ω     90.00 130.00   1.00    1.00    --  108.00 -50.00 150.00   40
 19  ω    126.00 157.00   1.00    1.00    --  108.00  25.00 150.00   31
 20  ω     75.00 107.00   1.00    1.00    --  108.00  25.00 150.00   32
 21  ω     43.00 128.00   1.00    1.00    --  108.00 -50.00  30.00   85
 22  ω    134.00 160.00   1.00    1.00    --  108.00  50.00-120.00   26
 23  ω     79.00 133.00   1.00    1.00    --  108.00 -38.00 120.00   54
 24  ω    120.00 145.00   1.00    1.00    --  108.00 111.00-150.00   25
 25  ω    149.00 175.00   1.00    1.00    --  108.00  38.00-180.00   26
 26  ω     96.00 177.00   1.00    1.00    --  108.00  38.00-150.00   81
 27  ω     86.00 124.00   1.00    1.00    --  108.00 -63.00  60.00   38
 28  ω     44.00  82.00   1.00    1.00    --  108.00-111.00  60.00   38
 29  ω    153.00 178.00   1.00    1.00    --  108.00 111.00  30.00   25
 30  ω     84.00 115.00   1.00    1.00    --  108.00 -63.00  30.00   31
 31  ω    108.00 138.00   1.00    1.00    --  108.00 -77.00-120.00   30
 32  ω     52.00  77.00   1.00    1.00    --  108.00 -25.00-150.00   25
 33  ω     56.00  81.00   1.00    1.00    --  108.00 -28.00  31.99   25
;
_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      0.0509098000
_diffrn_orient_matrix_UB_12      -0.0224931000
_diffrn_orient_matrix_UB_13      -0.0728091000
_diffrn_orient_matrix_UB_21      0.0585470000
_diffrn_orient_matrix_UB_22      0.0746851000
_diffrn_orient_matrix_UB_23      0.0193856000
_diffrn_orient_matrix_UB_31      0.0621413000
_diffrn_orient_matrix_UB_32      -0.0518914000
_diffrn_orient_matrix_UB_33      0.0593553000
_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                3436
_reflns_number_total             3915
_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 1.171.41.117a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_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         0.251
_refine_diff_density_min         -0.306
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         3915
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0456
_refine_ls_restrained_S_all      1.100
_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)+(0.0761P)²+1.4006P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1247
_refine_ls_wR_factor_ref         0.1377
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Rigid bond restraints
 C2, C3, C1, C2
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
3. Uiso/Uaniso restraints and constraints
C2 \\sim C3 \\sim C1 \\sim C2: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.01 within 2A
4.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B)
4.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C20(H20), C10(H10), C4(H4), C1(H1), C3(H3), C13(H13), C2(H2),
 C11(H11), C23(H23), C21(H21), C12(H12), C22(H22)
;
_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
O2 O 0.60356(7) 0.28478(8) 0.44499(8) 0.0613(3) Uani 1 1 d . . . . .
O3 O 0.46241(9) 0.29456(7) 0.29727(6) 0.0636(3) Uani 1 1 d . . . . .
N2 N 0.43367(8) 0.33126(7) 0.42359(7) 0.0441(3) Uani 1 1 d . . . . .
N1 N 0.57143(8) 0.15271(8) 0.41709(8) 0.0484(3) Uani 1 1 d . . . . .
O1 O 0.53951(11) 0.02029(8) 0.39133(10) 0.0819(4) Uani 1 1 d . . . . .
C19 C 0.42196(9) 0.33217(9) 0.56361(8) 0.0446(3) Uani 1 1 d . . . . .
C17 C 0.45510(9) 0.25187(8) 0.54618(8) 0.0407(3) Uani 1 1 d . . . . .
C15 C 0.45672(8) 0.24813(8) 0.45128(8) 0.0376(3) Uani 1 1 d . . . . .
C16 C 0.54971(9) 0.23153(9) 0.43539(8) 0.0422(3) Uani 1 1 d . . . . .
C14 C 0.39205(9) 0.18623(9) 0.41393(8) 0.0428(3) Uani 1 1 d . . . . .
C24 C 0.41158(10) 0.37878(9) 0.49094(9) 0.0478(3) Uani 1 1 d . . . . .
C9 C 0.42011(10) 0.10855(9) 0.39715(9) 0.0475(3) Uani 1 1 d . . . . .
C6 C 0.68550(10) 0.14144(9) 0.32085(11) 0.0516(4) Uani 1 1 d . . . . .
C25 C 0.44007(11) 0.34903(10) 0.34167(9) 0.0520(4) Uani 1 1 d . . . . .
C8 C 0.51291(11) 0.08851(9) 0.40268(10) 0.0529(4) Uani 1 1 d . . . . .
C5 C 0.62479(10) 0.14043(11) 0.25138(11) 0.0559(4) Uani 1 1 d . . . . .
H5 H 0.566538 0.137017 0.258086 0.067 Uiso 1 1 calc R U . . .
C20 C 0.40053(11) 0.36390(12) 0.63827(10) 0.0608(4) Uani 1 1 d . . . . .
H20 H 0.406150 0.332597 0.686506 0.073 Uiso 1 1 calc R U . . .
C18 C 0.48006(12) 0.19189(11) 0.59811(10) 0.0570(4) Uani 1 1 d . . . . .
C10 C 0.36034(14) 0.04840(11) 0.37022(12) 0.0666(5) Uani 1 1 d . . . . .
H10 H 0.379104 -0.003797 0.359459 0.080 Uiso 1 1 calc R U . . .
C4 C 0.64943(13) 0.14442(11) 0.17182(12) 0.0634(4) Uani 1 1 d . . . . .
H4 H 0.607700 0.143765 0.125759 0.076 Uiso 1 1 calc R U . . .
C1 C 0.77210(11) 0.14712(10) 0.30836(14) 0.0652(5) Uani 1 1 d . U . . .
H1 H 0.814264 0.148729 0.354034 0.078 Uiso 1 1 calc R U . . .
C3 C 0.73499(14) 0.14934(11) 0.16074(15) 0.0714(5) Uani 1 1 d . U . . .
H3 H 0.751374 0.151934 0.107327 0.086 Uiso 1 1 calc R U . . .
C13 C 0.30474(11) 0.20387(13) 0.40266(12) 0.0635(5) Uani 1 1 d . . . . .
H13 H 0.285451 0.255857 0.413503 0.076 Uiso 1 1 calc R U . . .
C7 C 0.66290(11) 0.13621(13) 0.40893(11) 0.0648(5) Uani 1 1 d . . . . .
H7A H 0.677182 0.082211 0.430410 0.078 Uiso 1 1 calc R U . . .
H7B H 0.698254 0.174761 0.443149 0.078 Uiso 1 1 calc R U . . .
C2 C 0.79604(13) 0.15041(11) 0.22851(17) 0.0751(6) Uani 1 1 d . U . . .
H2 H 0.854135 0.153368 0.221055 0.090 Uiso 1 1 calc R U . . .
C26 C 0.4200(2) 0.43302(13) 0.30975(13) 0.0768(6) Uani 1 1 d . . . . .
C11 C 0.27391(14) 0.06613(15) 0.35957(15) 0.0815(6) Uani 1 1 d . . . . .
H11 H 0.234021 0.025922 0.341883 0.098 Uiso 1 1 calc R U . . .
C23 C 0.38255(16) 0.45845(12) 0.49236(13) 0.0772(6) Uani 1 1 d . . . . .
H23 H 0.376330 0.490054 0.444327 0.093 Uiso 1 1 calc R U . . .
C21 C 0.37075(16) 0.44291(15) 0.63913(13) 0.0836(7) Uani 1 1 d . . . . .
H21 H 0.355681 0.465003 0.688370 0.100 Uiso 1 1 calc R U . . .
C12 C 0.24627(13) 0.14354(16) 0.37511(16) 0.0838(7) Uani 1 1 d . . . . .
H12 H 0.187646 0.155482 0.367022 0.101 Uiso 1 1 calc R U . . .
C22 C 0.36314(19) 0.48937(15) 0.56761(15) 0.0953(8) Uani 1 1 d . . . . .
H22 H 0.344461 0.542924 0.569997 0.114 Uiso 1 1 calc R U . . .
H18A H 0.5008(14) 0.1370(13) 0.5768(13) 0.070(6) Uiso 1 1 d . . . . .
H18B H 0.4801(13) 0.1974(13) 0.6579(14) 0.070(6) Uiso 1 1 d . . . . .
H26A H 0.4291(17) 0.4378(16) 0.2520(18) 0.100(8) Uiso 1 1 d . . . . .
H26B H 0.4547(15) 0.4696(15) 0.3417(15) 0.081(7) Uiso 1 1 d . . . . .
H26C H 0.357(2) 0.4469(18) 0.3149(19) 0.115(10) 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
O2 C16 1.2112(18) . ?
O3 C25 1.2240(19) . ?
N2 C15 1.4701(17) . ?
N2 C24 1.4154(17) . ?
N2 C25 1.3714(18) . ?
N1 C16 1.3806(19) . ?
N1 C8 1.398(2) . ?
N1 C7 1.474(2) . ?
O1 C8 1.2177(19) . ?
C19 C17 1.458(2) . ?
C19 C24 1.396(2) . ?
C19 C20 1.391(2) . ?
C17 C15 1.5388(16) . ?
C17 C18 1.324(2) . ?
C15 C16 1.5280(18) . ?
C15 C14 1.5090(19) . ?
C14 C9 1.388(2) . ?
C14 C13 1.384(2) . ?
C24 C23 1.387(2) . ?
C9 C8 1.478(2) . ?
C9 C10 1.394(2) . ?
C6 C5 1.382(2) . ?
C6 C1 1.393(2) . ?
C6 C7 1.509(3) . ?
C25 C26 1.495(2) . ?
C5 H5 0.9300 . ?
C5 C4 1.387(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.381(3) . ?
C18 H18A 1.03(2) . ?
C18 H18B 0.97(2) . ?
C10 H10 0.9300 . ?
C10 C11 1.371(3) . ?
C4 H4 0.9300 . ?
C4 C3 1.371(3) . ?
C1 H1 0.9300 . ?
C1 C2 1.387(3) . ?
C3 H3 0.9300 . ?
C3 C2 1.365(3) . ?
C13 H13 0.9300 . ?
C13 C12 1.386(3) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C2 H2 0.9300 . ?
C26 H26A 0.96(3) . ?
C26 H26B 0.93(2) . ?
C26 H26C 1.02(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.377(3) . ?
C23 H23 0.9300 . ?
C23 C22 1.385(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.379(4) . ?
C12 H12 0.9300 . ?
C22 H22 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
C24 N2 C15 110.63(11) . . ?
C25 N2 C15 116.69(11) . . ?
C25 N2 C24 132.63(13) . . ?
C16 N1 C8 124.95(12) . . ?
C16 N1 C7 117.18(14) . . ?
C8 N1 C7 117.83(13) . . ?
C24 C19 C17 110.09(12) . . ?
C20 C19 C17 129.37(15) . . ?
C20 C19 C24 120.53(15) . . ?
C19 C17 C15 106.06(11) . . ?
C18 C17 C19 129.57(13) . . ?
C18 C17 C15 124.37(13) . . ?
N2 C15 C17 103.55(10) . . ?
N2 C15 C16 108.57(11) . . ?
N2 C15 C14 112.16(11) . . ?
C16 C15 C17 107.57(11) . . ?
C14 C15 C17 109.71(10) . . ?
C14 C15 C16 114.60(11) . . ?
O2 C16 N1 121.47(13) . . ?
O2 C16 C15 120.52(13) . . ?
N1 C16 C15 117.77(12) . . ?
C9 C14 C15 119.18(13) . . ?
C13 C14 C15 120.89(13) . . ?
C13 C14 C9 119.71(15) . . ?
C19 C24 N2 109.24(13) . . ?
C23 C24 N2 130.06(15) . . ?
C23 C24 C19 120.69(14) . . ?
C14 C9 C8 121.54(13) . . ?
C14 C9 C10 119.96(16) . . ?
C10 C9 C8 118.42(15) . . ?
C5 C6 C1 117.87(17) . . ?
C5 C6 C7 123.52(14) . . ?
C1 C6 C7 118.60(16) . . ?
O3 C25 N2 117.94(14) . . ?
O3 C25 C26 122.45(15) . . ?
N2 C25 C26 119.61(15) . . ?
N1 C8 C9 117.28(12) . . ?
O1 C8 N1 119.57(16) . . ?
O1 C8 C9 123.05(16) . . ?
C6 C5 H5 119.5 . . ?
C6 C5 C4 120.99(16) . . ?
C4 C5 H5 119.5 . . ?
C19 C20 H20 120.7 . . ?
C21 C20 C19 118.51(18) . . ?
C21 C20 H20 120.7 . . ?
C17 C18 H18A 121.4(12) . . ?
C17 C18 H18B 121.8(13) . . ?
H18A C18 H18B 116.8(17) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.06(18) . . ?
C11 C10 H10 120.0 . . ?
C5 C4 H4 119.8 . . ?
C3 C4 C5 120.3(2) . . ?
C3 C4 H4 119.8 . . ?
C6 C1 H1 119.7 . . ?
C2 C1 C6 120.64(19) . . ?
C2 C1 H1 119.7 . . ?
C4 C3 H3 120.2 . . ?
C2 C3 C4 119.67(19) . . ?
C2 C3 H3 120.2 . . ?
C14 C13 H13 120.2 . . ?
C14 C13 C12 119.57(18) . . ?
C12 C13 H13 120.2 . . ?
N1 C7 C6 114.21(13) . . ?
N1 C7 H7A 108.7 . . ?
N1 C7 H7B 108.7 . . ?
C6 C7 H7A 108.7 . . ?
C6 C7 H7B 108.7 . . ?
H7A C7 H7B 107.6 . . ?
C1 C2 H2 119.7 . . ?
C3 C2 C1 120.51(16) . . ?
C3 C2 H2 119.7 . . ?
C25 C26 H26A 111.1(16) . . ?
C25 C26 H26B 108.8(15) . . ?
C25 C26 H26C 110.1(17) . . ?
H26A C26 H26B 110(2) . . ?
H26A C26 H26C 108(2) . . ?
H26B C26 H26C 108(2) . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 119.90(18) . . ?
C12 C11 H11 120.0 . . ?
C24 C23 H23 121.1 . . ?
C22 C23 C24 117.84(19) . . ?
C22 C23 H23 121.1 . . ?
C20 C21 H21 119.7 . . ?
C22 C21 C20 120.58(17) . . ?
C22 C21 H21 119.7 . . ?
C13 C12 H12 119.6 . . ?
C11 C12 C13 120.80(19) . . ?
C11 C12 H12 119.6 . . ?
C23 C22 H22 119.1 . . ?
C21 C22 C23 121.8(2) . . ?
C21 C22 H22 119.1 . . ?

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
N2 C15 C16 O2 36.81(17) . . . . ?
N2 C15 C16 N1 -148.74(11) . . . . ?
N2 C15 C14 C9 147.82(12) . . . . ?
N2 C15 C14 C13 -37.49(18) . . . . ?
N2 C24 C23 C22 178.1(2) . . . . ?
C19 C17 C15 N2 6.51(14) . . . . ?
C19 C17 C15 C16 121.34(12) . . . . ?
C19 C17 C15 C14 -113.40(12) . . . . ?
C19 C24 C23 C22 -1.0(3) . . . . ?
C19 C20 C21 C22 -0.5(3) . . . . ?
C17 C19 C24 N2 2.23(17) . . . . ?
C17 C19 C24 C23 -178.52(17) . . . . ?
C17 C19 C20 C21 179.45(18) . . . . ?
C17 C15 C16 O2 -74.64(16) . . . . ?
C17 C15 C16 N1 99.81(13) . . . . ?
C17 C15 C14 C9 -97.68(14) . . . . ?
C17 C15 C14 C13 77.01(17) . . . . ?
C15 N2 C24 C19 2.27(17) . . . . ?
C15 N2 C24 C23 -176.88(19) . . . . ?
C15 N2 C25 O3 1.6(2) . . . . ?
C15 N2 C25 C26 -178.34(18) . . . . ?
C15 C14 C9 C8 -9.5(2) . . . . ?
C15 C14 C9 C10 173.83(14) . . . . ?
C15 C14 C13 C12 -174.34(17) . . . . ?
C16 N1 C8 O1 -176.15(15) . . . . ?
C16 N1 C8 C9 7.4(2) . . . . ?
C16 N1 C7 C6 -93.67(17) . . . . ?
C16 C15 C14 C9 23.44(17) . . . . ?
C16 C15 C14 C13 -161.87(14) . . . . ?
C14 C15 C16 O2 163.07(13) . . . . ?
C14 C15 C16 N1 -22.47(17) . . . . ?
C14 C9 C8 N1 -6.4(2) . . . . ?
C14 C9 C8 O1 177.22(16) . . . . ?
C14 C9 C10 C11 0.6(3) . . . . ?
C14 C13 C12 C11 0.6(3) . . . . ?
C24 N2 C15 C17 -5.45(15) . . . . ?
C24 N2 C15 C16 -119.57(12) . . . . ?
C24 N2 C15 C14 112.77(13) . . . . ?
C24 N2 C25 O3 178.82(16) . . . . ?
C24 N2 C25 C26 -1.1(3) . . . . ?
C24 C19 C17 C15 -5.56(16) . . . . ?
C24 C19 C17 C18 174.23(17) . . . . ?
C24 C19 C20 C21 -1.4(3) . . . . ?
C24 C23 C22 C21 -1.0(4) . . . . ?
C9 C14 C13 C12 0.3(3) . . . . ?
C9 C10 C11 C12 0.3(3) . . . . ?
C6 C5 C4 C3 0.1(3) . . . . ?
C6 C1 C2 C3 1.0(3) . . . . ?
C25 N2 C15 C17 172.37(13) . . . . ?
C25 N2 C15 C16 58.25(16) . . . . ?
C25 N2 C15 C14 -69.41(16) . . . . ?
C25 N2 C24 C19 -175.08(16) . . . . ?
C25 N2 C24 C23 5.8(3) . . . . ?
C8 N1 C16 O2 -177.98(14) . . . . ?
C8 N1 C16 C15 7.6(2) . . . . ?
C8 N1 C7 C6 83.9(2) . . . . ?
C8 C9 C10 C11 -176.13(17) . . . . ?
C5 C6 C1 C2 -0.9(2) . . . . ?
C5 C6 C7 N1 -16.2(3) . . . . ?
C5 C4 C3 C2 -0.1(3) . . . . ?
C20 C19 C17 C15 173.62(15) . . . . ?
C20 C19 C17 C18 -6.6(3) . . . . ?
C20 C19 C24 N2 -177.03(14) . . . . ?
C20 C19 C24 C23 2.2(3) . . . . ?
C20 C21 C22 C23 1.8(4) . . . . ?
C18 C17 C15 N2 -173.29(15) . . . . ?
C18 C17 C15 C16 -58.46(18) . . . . ?
C18 C17 C15 C14 66.80(18) . . . . ?
C10 C9 C8 N1 170.24(14) . . . . ?
C10 C9 C8 O1 -6.1(2) . . . . ?
C10 C11 C12 C13 -0.9(4) . . . . ?
C4 C3 C2 C1 -0.4(3) . . . . ?
C1 C6 C5 C4 0.4(2) . . . . ?
C1 C6 C7 N1 164.23(15) . . . . ?
C13 C14 C9 C8 175.70(15) . . . . ?
C13 C14 C9 C10 -0.9(2) . . . . ?
C7 N1 C16 O2 -0.6(2) . . . . ?
C7 N1 C16 C15 -174.96(12) . . . . ?
C7 N1 C8 O1 6.4(2) . . . . ?
C7 N1 C8 C9 -170.04(13) . . . . ?
C7 C6 C5 C4 -179.21(17) . . . . ?
C7 C6 C1 C2 178.70(16) . . . . ?


_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 2.252
_oxdiff_exptl_absorpt_empirical_full_min 0.739
