# 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. 
# 
#######################################################################

data_exp_1632_auto
_database_code_depnum_ccdc_archive 'CCDC 2211797'
loop_
_audit_author_name
_audit_author_address
'wenjing guan'
;Nanjing Tech University
China
;
_audit_update_record             
;
2022-10-08 deposited with the CCDC.	2023-03-29 downloaded from the CCDC.
;
_audit_creation_date             2022-07-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H15 N O4'
_chemical_formula_sum            'C21 H15 N O4'
_chemical_formula_weight         345.34
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C N O'
_chemical_oxdiff_usercomment     2207062625-1
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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   6.92640(10)
_cell_length_b                   12.02970(10)
_cell_length_c                   19.0496(2)
_cell_angle_alpha                90
_cell_angle_beta                 99.2970(10)
_cell_angle_gamma                90
_cell_volume                     1566.41(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    21829
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.5000
_cell_measurement_theta_min      4.3210
_shelx_estimated_absorpt_T_max   0.921
_shelx_estimated_absorpt_T_min   0.884
_exptl_absorpt_coefficient_mu    0.839
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93089
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.119a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_av_unetI/netI     0.0152
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            29000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.820
_diffrn_reflns_theta_min         4.363
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     38.00 120.00   0.50    0.05    --   47.98  38.00 -60.00  164
  2  ω     26.00 120.00   0.50    0.05    --   47.98  77.00   0.00  188
  3  ω     26.00 120.00   0.50    0.05    --   47.98  77.00 -60.00  188
  4  ω     37.00 120.00   0.50    0.05    --   47.98  45.00-127.00  166
  5  ω    -69.00 -27.00   0.50    0.05    --  -99.00  61.00-120.00   84
  6  ω    -69.00 -27.00   0.50    0.05    --  -99.00  61.00 -90.00   84
  7  ω    -69.00 -27.00   0.50    0.05    --  -99.00  61.00 -30.00   84
  8  ω    -60.00 -28.00   0.50    0.05    --  -99.00  61.00   0.00   64
  9  ω    -69.00 -27.00   0.50    0.05    --  -99.00  61.00  30.00   84
 10  ω    -69.00 -27.00   0.50    0.05    --  -99.00  61.00  90.00   84
 11  ω     94.00 176.00   0.50    0.05    --  104.70  45.00-127.00  164
 12  ω     96.00 168.00   0.50    0.05    --  104.70  45.00 120.00  144
 13  ω    -23.00  53.00   0.50    0.05    --   47.98 -45.00  82.00  152
 14  ω    -25.00  28.00   0.50    0.05    --   47.98 -19.00 -90.00  106
 15  ω     35.00 106.00   0.50    0.05    --  104.70 -77.00-180.00  142
 16  ω     42.00  68.00   0.50    0.05    --  104.70 -61.00 -30.00   52
 17  ω     34.00 107.00   0.50    0.05    --  104.70 -77.00  30.00  146
 18  ω     33.00  59.00   0.50    0.05    --  104.70 -61.00  60.00   52
 19  ω     63.00 103.00   0.50    0.05    --  104.70 -95.00  30.00   80
 20  ω     33.00 104.00   0.50    0.05    --  104.70 -95.00 150.00  142
 21  ω    -49.00  24.00   0.50    0.05    --  -47.98  45.00-127.00  146
 22  ω    -70.00  24.00   0.50    0.05    --  -47.98  77.00  60.00  188
 23  ω   -119.00 -74.00   0.50    0.05    --  -47.98-125.00  60.00   90
 24  ω   -171.00 -77.00   0.50    0.05    --  -99.00 -77.00   0.00  188
 25  ω   -171.00 -77.00   0.50    0.05    --  -99.00 -77.00  30.00  188
 26  ω   -171.00 -79.00   0.50    0.05    --  -99.00 -72.00  37.04  184
 27  ω   -163.00-130.00   0.50    0.05    --  -99.00 -69.00  10.68   66
 28  ω   -171.00 -78.00   0.50    0.05    --  -99.00 -74.00 -18.75  186
 29  ω   -171.00 -78.00   0.50    0.05    --  -99.00 -75.00  -4.39  186
 30  ω   -171.00 -81.00   0.50    0.05    --  -99.00 -67.00  23.71  180
 31  ω   -113.00 -80.00   0.50    0.05    --  -99.00 -69.00  10.68   66
 32  ω   -119.00 -86.00   0.50    0.05    --  -99.00 -55.00 -13.61   66
 33  ω   -171.00 -85.00   0.50    0.05    --  -99.00 -57.00  42.58  172
 34  ω   -171.00 -87.00   0.50    0.05    --  -99.00 -48.00  68.82  168
 35  ω   -171.00 -88.00   0.50    0.05    --  -99.00 -45.00  82.00  166
 36  ω   -161.00 -89.00   0.50    0.05    --  -99.00 -55.00 -62.78  144
 37  ω   -171.00 -86.00   0.50    0.05    --  -99.00 -55.00 -53.92  170
 38  ω   -119.00 -37.00   0.50    0.05    --  -47.98 -45.00  82.00  164
 39  ω   -111.00 -27.00   0.50    0.05    --  -99.00 125.00 -30.00  168
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1832734000
_diffrn_orient_matrix_UB_12      -0.0668193000
_diffrn_orient_matrix_UB_13      0.0316544000
_diffrn_orient_matrix_UB_21      -0.0370170000
_diffrn_orient_matrix_UB_22      0.0281761000
_diffrn_orient_matrix_UB_23      0.0755857000
_diffrn_orient_matrix_UB_31      -0.1259535000
_diffrn_orient_matrix_UB_32      -0.1055170000
_diffrn_orient_matrix_UB_33      0.0001343000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3004
_reflns_number_total             3206
_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 1.171.41.119a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.119a (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 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.293
_refine_diff_density_min         -0.191
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       0.0039(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         3206
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0340
_refine_ls_restrained_S_all      1.075
_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)+(0.0438P)²+0.6365P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0889
_refine_ls_wR_factor_ref         0.0901
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C22(H22), C26(H26), C25(H25), C24(H24), C6(H6), C9(H9), C23(H23), C7(H7),
 C8(H8)
2.b Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C19(H19A,H19B,H19C)
;
_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
O13 O 0.78553(12) 0.64570(7) 0.57155(4) 0.01853(19) Uani 1 1 d . . . . .
O16 O 0.68078(13) 0.59290(7) 0.32806(4) 0.0241(2) Uani 1 1 d . . . . .
O17 O 0.81171(13) 0.41180(7) 0.59306(4) 0.0243(2) Uani 1 1 d . . . . .
O15 O 0.90048(13) 0.88856(8) 0.42506(5) 0.0301(2) Uani 1 1 d . . . . .
N18 N 0.78770(14) 0.83490(8) 0.58224(5) 0.0207(2) Uani 1 1 d . . . . .
C22 C 0.41035(17) 0.80318(10) 0.35012(6) 0.0194(2) Uani 1 1 d . . . . .
H22 H 0.391479 0.743746 0.381146 0.023 Uiso 1 1 calc R U . . .
C21 C 0.59269(17) 0.85478(9) 0.35571(6) 0.0179(2) Uani 1 1 d . . . . .
C26 C 0.61987(17) 0.94041(10) 0.30852(6) 0.0196(2) Uani 1 1 d . . . . .
H26 H 0.743702 0.975789 0.312125 0.024 Uiso 1 1 calc R U . . .
C12 C 0.75743(16) 0.56809(10) 0.51790(6) 0.0176(2) Uani 1 1 d . . . . .
C10 C 0.74351(16) 0.38051(10) 0.46717(6) 0.0177(2) Uani 1 1 d . . . . .
C5 C 0.70702(16) 0.42809(10) 0.39864(6) 0.0177(2) Uani 1 1 d . . . . .
C25 C 0.46745(18) 0.97389(10) 0.25661(6) 0.0225(3) Uani 1 1 d . . . . .
H25 H 0.487460 1.030746 0.223923 0.027 Uiso 1 1 calc R U . . .
C3 C 0.72489(16) 0.61949(10) 0.45294(6) 0.0176(2) Uani 1 1 d . . . . .
C4 C 0.70128(16) 0.55174(10) 0.38734(6) 0.0183(2) Uani 1 1 d . . . . .
C1 C 0.77446(16) 0.74711(9) 0.53925(6) 0.0180(2) Uani 1 1 d . . . . .
C24 C 0.28522(18) 0.92399(11) 0.25254(6) 0.0240(3) Uani 1 1 d . . . . .
H24 H 0.179604 0.948176 0.217747 0.029 Uiso 1 1 calc R U . . .
C14 C 0.75535(17) 0.82886(10) 0.41454(6) 0.0199(2) Uani 1 1 d . . . . .
C6 C 0.67996(16) 0.35890(10) 0.33956(6) 0.0199(2) Uani 1 1 d . . . . .
H6 H 0.655316 0.390493 0.293268 0.024 Uiso 1 1 calc R U . . .
C9 C 0.75499(17) 0.26531(10) 0.47456(6) 0.0201(2) Uani 1 1 d . . . . .
H9 H 0.781897 0.233212 0.520668 0.024 Uiso 1 1 calc R U . . .
C23 C 0.25645(18) 0.83890(10) 0.29907(6) 0.0225(3) Uani 1 1 d . . . . .
H23 H 0.131409 0.805093 0.295991 0.027 Uiso 1 1 calc R U . . .
C2 C 0.73852(16) 0.73623(10) 0.46491(6) 0.0181(2) Uani 1 1 d . . . . .
C11 C 0.77460(16) 0.45112(10) 0.53285(6) 0.0180(2) Uani 1 1 d . . . . .
C7 C 0.68844(17) 0.24388(10) 0.34722(6) 0.0216(3) Uani 1 1 d . . . . .
H7 H 0.667737 0.197425 0.306368 0.026 Uiso 1 1 calc R U . . .
C8 C 0.72727(17) 0.19703(10) 0.41479(6) 0.0222(3) Uani 1 1 d . . . . .
H8 H 0.734850 0.118563 0.420133 0.027 Uiso 1 1 calc R U . . .
C20 C 0.84120(18) 0.82403(11) 0.65929(6) 0.0231(3) Uani 1 1 d . . . . .
H20A H 0.722884 0.827066 0.681330 0.035 Uiso 1 1 calc R U . . .
H20B H 0.929019 0.884953 0.677619 0.035 Uiso 1 1 calc R U . . .
H20C H 0.907587 0.752793 0.670612 0.035 Uiso 1 1 calc R U . . .
C19 C 0.72499(19) 0.94403(10) 0.55466(7) 0.0260(3) Uani 1 1 d . . . . .
H19A H 0.836942 0.983916 0.541276 0.039 Uiso 1 1 calc R U . . .
H19B H 0.672359 0.986178 0.591340 0.039 Uiso 1 1 calc R U . . .
H19C H 0.623416 0.935549 0.512789 0.039 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
O13 C12 1.3747(13) . ?
O13 C1 1.3629(14) . ?
O16 C4 1.2201(14) . ?
O17 C11 1.2289(14) . ?
O15 C14 1.2253(15) . ?
N18 C1 1.3305(15) . ?
N18 C20 1.4604(15) . ?
N18 C19 1.4542(16) . ?
C22 H22 0.9500 . ?
C22 C21 1.3958(16) . ?
C22 C23 1.3899(17) . ?
C21 C26 1.3999(16) . ?
C21 C14 1.4880(16) . ?
C26 H26 0.9500 . ?
C26 C25 1.3847(17) . ?
C12 C3 1.3691(16) . ?
C12 C11 1.4368(16) . ?
C10 C5 1.4104(16) . ?
C10 C9 1.3939(16) . ?
C10 C11 1.4988(16) . ?
C5 C4 1.5026(16) . ?
C5 C6 1.3879(16) . ?
C25 H25 0.9500 . ?
C25 C24 1.3885(18) . ?
C3 C4 1.4788(15) . ?
C3 C2 1.4234(16) . ?
C1 C2 1.4037(16) . ?
C24 H24 0.9500 . ?
C24 C23 1.3893(18) . ?
C14 C2 1.4874(16) . ?
C6 H6 0.9500 . ?
C6 C7 1.3916(17) . ?
C9 H9 0.9500 . ?
C9 C8 1.3919(17) . ?
C23 H23 0.9500 . ?
C7 H7 0.9500 . ?
C7 C8 1.3910(17) . ?
C8 H8 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 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
C1 O13 C12 106.34(9) . . ?
C1 N18 C20 121.92(10) . . ?
C1 N18 C19 120.49(10) . . ?
C19 N18 C20 117.15(10) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
C23 C22 C21 119.88(11) . . ?
C22 C21 C26 119.48(11) . . ?
C22 C21 C14 122.00(10) . . ?
C26 C21 C14 118.29(10) . . ?
C21 C26 H26 119.8 . . ?
C25 C26 C21 120.44(11) . . ?
C25 C26 H26 119.8 . . ?
O13 C12 C11 121.37(10) . . ?
C3 C12 O13 110.37(10) . . ?
C3 C12 C11 128.15(11) . . ?
C5 C10 C11 121.52(11) . . ?
C9 C10 C5 119.72(11) . . ?
C9 C10 C11 118.75(10) . . ?
C10 C5 C4 122.07(10) . . ?
C6 C5 C10 119.20(11) . . ?
C6 C5 C4 118.72(10) . . ?
C26 C25 H25 120.2 . . ?
C26 C25 C24 119.70(11) . . ?
C24 C25 H25 120.2 . . ?
C12 C3 C4 119.64(11) . . ?
C12 C3 C2 107.69(10) . . ?
C2 C3 C4 132.42(10) . . ?
O16 C4 C5 122.06(10) . . ?
O16 C4 C3 122.61(11) . . ?
C3 C4 C5 115.33(10) . . ?
O13 C1 C2 111.10(10) . . ?
N18 C1 O13 116.06(10) . . ?
N18 C1 C2 132.71(11) . . ?
C25 C24 H24 119.8 . . ?
C25 C24 C23 120.38(11) . . ?
C23 C24 H24 119.8 . . ?
O15 C14 C21 120.11(11) . . ?
O15 C14 C2 118.77(11) . . ?
C2 C14 C21 120.94(10) . . ?
C5 C6 H6 119.6 . . ?
C5 C6 C7 120.88(11) . . ?
C7 C6 H6 119.6 . . ?
C10 C9 H9 119.8 . . ?
C8 C9 C10 120.40(11) . . ?
C8 C9 H9 119.8 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 120.09(11) . . ?
C24 C23 H23 120.0 . . ?
C3 C2 C14 130.23(10) . . ?
C1 C2 C3 104.48(10) . . ?
C1 C2 C14 124.15(10) . . ?
O17 C11 C12 124.06(11) . . ?
O17 C11 C10 122.77(11) . . ?
C12 C11 C10 113.17(10) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 C6 119.90(11) . . ?
C8 C7 H7 120.0 . . ?
C9 C8 H8 120.1 . . ?
C7 C8 C9 119.89(11) . . ?
C7 C8 H8 120.1 . . ?
N18 C20 H20A 109.5 . . ?
N18 C20 H20B 109.5 . . ?
N18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N18 C19 H19A 109.5 . . ?
N18 C19 H19B 109.5 . . ?
N18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 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
O13 C12 C3 C4 176.77(9) . . . . ?
O13 C12 C3 C2 1.86(13) . . . . ?
O13 C12 C11 O17 1.15(17) . . . . ?
O13 C12 C11 C10 -178.58(9) . . . . ?
O13 C1 C2 C3 0.84(12) . . . . ?
O13 C1 C2 C14 -168.02(10) . . . . ?
O15 C14 C2 C3 -119.06(14) . . . . ?
O15 C14 C2 C1 46.75(17) . . . . ?
N18 C1 C2 C3 -174.68(12) . . . . ?
N18 C1 C2 C14 16.5(2) . . . . ?
C22 C21 C26 C25 -0.01(17) . . . . ?
C22 C21 C14 O15 -167.27(11) . . . . ?
C22 C21 C14 C2 7.80(17) . . . . ?
C21 C22 C23 C24 1.57(18) . . . . ?
C21 C26 C25 C24 1.60(18) . . . . ?
C21 C14 C2 C3 65.80(17) . . . . ?
C21 C14 C2 C1 -128.39(12) . . . . ?
C26 C21 C14 O15 7.14(17) . . . . ?
C26 C21 C14 C2 -177.78(10) . . . . ?
C26 C25 C24 C23 -1.61(18) . . . . ?
C12 O13 C1 N18 176.58(10) . . . . ?
C12 O13 C1 C2 0.25(12) . . . . ?
C12 C3 C4 O16 -176.62(11) . . . . ?
C12 C3 C4 C5 2.57(15) . . . . ?
C12 C3 C2 C1 -1.61(12) . . . . ?
C12 C3 C2 C14 166.30(11) . . . . ?
C10 C5 C4 O16 175.75(11) . . . . ?
C10 C5 C4 C3 -3.44(15) . . . . ?
C10 C5 C6 C7 -0.01(17) . . . . ?
C10 C9 C8 C7 0.19(17) . . . . ?
C5 C10 C9 C8 -1.13(17) . . . . ?
C5 C10 C11 O17 -178.03(11) . . . . ?
C5 C10 C11 C12 1.70(15) . . . . ?
C5 C6 C7 C8 -0.93(18) . . . . ?
C25 C24 C23 C22 0.03(18) . . . . ?
C3 C12 C11 O17 177.00(11) . . . . ?
C3 C12 C11 C10 -2.73(17) . . . . ?
C4 C5 C6 C7 178.52(10) . . . . ?
C4 C3 C2 C1 -175.61(11) . . . . ?
C4 C3 C2 C14 -7.7(2) . . . . ?
C1 O13 C12 C3 -1.32(12) . . . . ?
C1 O13 C12 C11 175.20(10) . . . . ?
C14 C21 C26 C25 -174.57(10) . . . . ?
C6 C5 C4 O16 -2.73(17) . . . . ?
C6 C5 C4 C3 178.08(10) . . . . ?
C6 C7 C8 C9 0.84(17) . . . . ?
C9 C10 C5 C4 -177.44(10) . . . . ?
C9 C10 C5 C6 1.03(16) . . . . ?
C9 C10 C11 O17 0.71(17) . . . . ?
C9 C10 C11 C12 -179.56(10) . . . . ?
C23 C22 C21 C26 -1.57(17) . . . . ?
C23 C22 C21 C14 172.77(11) . . . . ?
C2 C3 C4 O16 -3.20(19) . . . . ?
C2 C3 C4 C5 175.99(11) . . . . ?
C11 C12 C3 C4 0.54(18) . . . . ?
C11 C12 C3 C2 -174.36(11) . . . . ?
C11 C10 C5 C4 1.29(16) . . . . ?
C11 C10 C5 C6 179.76(10) . . . . ?
C11 C10 C9 C8 -179.90(10) . . . . ?
C20 N18 C1 O13 9.20(16) . . . . ?
C20 N18 C1 C2 -175.46(12) . . . . ?
C19 N18 C1 O13 -162.95(10) . . . . ?
C19 N18 C1 C2 12.4(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 1.179
_oxdiff_exptl_absorpt_empirical_full_min 0.875
