# Supplementary Information (SI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_ju_auto
_database_code_depnum_ccdc_archive 'CCDC 2407123'
loop_
_audit_author_name
_audit_author_address
'Jun Gong'
;Hubei University of Science and Technology
China
;
_audit_update_record             
;
2024-12-03 deposited with the CCDC.	2025-03-28 downloaded from the CCDC.
;
_audit_creation_date             2024-07-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        cws-1
_chemical_formula_moiety         'C26 H27 N3 O4'
_chemical_formula_sum            'C26 H27 N3 O4'
_chemical_formula_weight         445.50
_chemical_absolute_configuration ab
_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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   10.0143(2)
_cell_length_b                   12.5104(2)
_cell_length_c                   18.6301(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2334.03(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16991
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      67.8770
_cell_measurement_theta_min      2.3630
_shelx_estimated_absorpt_T_max   0.973
_shelx_estimated_absorpt_T_min   0.959
_exptl_absorpt_coefficient_mu    0.701
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.02128
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.102a (Rigaku Oxford Diffraction, 2023)
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    1.268
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0661
_diffrn_reflns_av_unetI/netI     0.0301
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            22713
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.013
_diffrn_reflns_theta_min         4.257
_diffrn_ambient_temperature      293
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     16.00  69.00   0.50    0.50    --   42.20 -82.00 150.00  106
  2  ω    -41.00  69.00   0.50    0.50    --   42.20 -82.00  60.00  220
  3  ω     79.00 131.00   0.50    0.50    --   42.20  54.00 120.00  104
  4  ω     16.00  87.00   0.50    0.50    --   42.20  54.00  30.00  142
  5  ω    -46.00  55.00   0.50    0.50    --   42.20 -82.00-120.00  202
  6  ω     12.00  69.00   0.50    0.50    --   42.20 -82.00 -90.00  114
  7  ω     31.00 132.00   0.50    0.50    --   42.20  65.00-120.00  202
  8  ω    -45.00  21.00   0.50    0.50    --   42.20 -65.00-180.00  132
  9  ω     35.00  72.00   0.50    0.50    --   42.20 -54.00-150.00   74
 10  ω    107.00 132.00   0.50    0.50    --   42.20  54.00  30.00   50
 11  ω    -44.00 -18.00   0.50    0.50    --   42.20 -82.00 150.00   52
 12  ω    107.00 132.00   0.50    0.50    --   42.20  77.00 150.00   50
 13  ω     25.00  80.00   0.50    0.50    --   42.20  77.00 150.00  110
 14  ω     39.00  64.00   0.50    0.50    --   42.20 -82.00 -60.00   50
 15  ω      4.00  70.00   0.50    0.50    --   42.20 -82.00 -30.00  132
 16  ω    -41.00 -15.00   0.50    0.50    --   42.20 -82.00 -30.00   52
 17  ω    -14.00  68.00   0.50    0.50    --   42.20 -82.00  90.00  164
 18  ω     63.00 108.00   0.50    0.50    --   93.40 -82.00 -60.00   90
 19  ω     20.00  46.00   0.50    0.50    --   93.40 -82.00 -60.00   52
 20  ω      4.00 146.00   0.50    0.50    --   93.40   8.00-120.00  284
 21  ω     65.00 183.00   0.50    0.50    --   93.40  42.00  90.00  236
 22  ω     69.00 103.00   0.50    0.50    --   93.40 -82.00-120.00   68
 23  ω      6.00 121.00   0.50    0.50    --   93.40 -82.00-150.00  230
 24  ω     60.00 122.00   0.50    0.50    --   93.40 -50.00   0.00  124
 25  ω     27.00  63.00   0.50    0.50    --   93.40 -82.00-120.00   72
 26  ω      6.00  66.00   0.50    0.50    --   93.40 -82.00-180.00  120
 27  ω     71.00  97.00   0.50    0.50    --   93.40 -82.00-180.00   52
 28  ω     69.00  95.00   0.50    0.50    --   93.40 -82.00 -30.00   52
 29  ω    155.00 180.00   0.50    0.50    --   93.40  68.00-150.00   50
 30  ω      4.00 116.00   0.50    0.50    --   93.40 -59.00 -90.00  224
 31  ω     82.00 108.00   0.50    0.50    --   93.40 -82.00 -90.00   52
 32  ω     46.00  97.00   0.50    0.50    --   93.40 -82.00 120.00  102
 33  ω     99.00 124.00   0.50    0.50    --   93.40 -42.00-150.00   50
 34  ω      4.00  64.00   0.50    0.50    --   93.40 -82.00 -90.00  120
 35  ω     95.00 120.00   0.50    0.50    --   93.40 -42.00  90.00   50
 36  ω     68.00 102.00   0.50    0.50    --   93.40 -82.00   0.00   68
 37  ω     64.00 137.00   0.50    0.50    --   93.40  17.00  90.00  146
 38  ω      9.00  47.00   0.50    0.50    --   93.40  17.00  90.00   76
 39  ω      9.00  40.00   0.50    0.50    --   93.40 -42.00  90.00   62
 40  ω     17.00  98.00   0.50    0.50    --   93.40 -82.00 150.00  162
 41  ω     61.00  94.00   0.50    0.50    --   93.40 -82.00  90.00   66
 42  ω     24.00  49.00   0.50    0.50    --   93.40 -82.00   0.00   50
 43  ω      7.00  40.00   0.50    0.50    --   93.40 -42.00-150.00   66
 44  ω      4.00  39.00   0.50    0.50    --   93.40 -50.00   0.00   70
 45  ω     29.00 104.00   0.50    0.50    --   93.40 -82.00  39.99  150
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro II AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1516295000
_diffrn_orient_matrix_UB_12      0.0062700000
_diffrn_orient_matrix_UB_13      0.0135117000
_diffrn_orient_matrix_UB_21      0.0135869000
_diffrn_orient_matrix_UB_22      -0.0811092000
_diffrn_orient_matrix_UB_23      0.0618793000
_diffrn_orient_matrix_UB_31      0.0222990000
_diffrn_orient_matrix_UB_32      0.0924157000
_diffrn_orient_matrix_UB_33      0.0531667000
_diffrn_oxdiff_digest_frames     
;
010b8bc9b2f58acbf29516fcd4311726ba00030014c
;
_diffrn_oxdiff_digest_hkl        
;
0118670965b8272daa42f041e0c622cfe3bd67
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.746
_reflns_Friedel_fraction_full    0.990
_reflns_Friedel_fraction_max     0.985
_reflns_number_gt                3928
_reflns_number_total             4211
_reflns_odcompleteness_completeness 100.00
_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 1.171.42.102a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.201
_refine_diff_density_min         -0.306
_refine_diff_density_rms         0.083
_refine_ls_abs_structure_details 
;
 Flack x determined using 1557 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.06(17)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         4211
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0509
_refine_ls_restrained_S_all      1.040
_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)+(0.0955P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1256
_refine_ls_wR_factor_ref         0.1273
_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 C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C9(H9), C10(H10), C12(H12), C19(H19)
2.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C14(H14), C15(H15), C16(H16),
 C17(H17), C18(H18), C25(H25), C26(H26)
2.d Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C24(H24A,H24B,H24C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.2395(2) 0.67363(16) 0.64457(12) 0.0694(6) Uani 1 1 d . . . . .
O2 O 0.3126(2) 0.5472(2) 0.80104(10) 0.0814(7) Uani 1 1 d . . . . .
O3 O 0.29239(18) 0.35225(16) 0.73038(9) 0.0610(5) Uani 1 1 d . . . . .
O4 O 0.72450(19) 0.46541(18) 0.63831(15) 0.0825(7) Uani 1 1 d . . . . .
N1 N 0.3442(2) 0.44575(17) 0.69930(10) 0.0517(5) Uani 1 1 d . . . . .
N2 N 0.6389(2) 0.72263(19) 0.57242(13) 0.0622(6) Uani 1 1 d . . . . .
N3 N 0.8394(2) 0.6482(2) 0.56565(11) 0.0569(5) Uani 1 1 d . . . . .
C1 C 0.1717(3) 0.8828(3) 0.60973(18) 0.0679(7) Uani 1 1 d . . . . .
H1 H 0.103144 0.832668 0.610042 0.082 Uiso 1 1 calc R . . . .
C2 C 0.1484(4) 0.9846(3) 0.5834(2) 0.0811(9) Uani 1 1 d . . . . .
H2 H 0.064804 1.002221 0.565136 0.097 Uiso 1 1 calc R . . . .
C3 C 0.2488(4) 1.0600(3) 0.5842(2) 0.0821(9) Uani 1 1 d . . . . .
H3 H 0.232500 1.128735 0.567352 0.099 Uiso 1 1 calc R . . . .
C4 C 0.3735(4) 1.0334(3) 0.61009(19) 0.0785(9) Uani 1 1 d . . . . .
H4 H 0.441383 1.084092 0.610218 0.094 Uiso 1 1 calc R . . . .
C5 C 0.3981(3) 0.9315(2) 0.63583(16) 0.0654(7) Uani 1 1 d . . . . .
H5 H 0.482314 0.914066 0.653306 0.079 Uiso 1 1 calc R . . . .
C6 C 0.2970(3) 0.8552(2) 0.63563(13) 0.0550(6) Uani 1 1 d . . . . .
C7 C 0.3188(3) 0.7432(2) 0.66064(15) 0.0547(6) Uani 1 1 d . . . . .
C8 C 0.4378(3) 0.7180(2) 0.70746(15) 0.0597(6) Uani 1 1 d . . . . .
H8A H 0.419438 0.742571 0.755844 0.072 Uiso 1 1 calc R . . . .
H8B H 0.514315 0.757590 0.689802 0.072 Uiso 1 1 calc R . . . .
C9 C 0.4735(2) 0.6003(2) 0.71021(12) 0.0530(6) Uani 1 1 d . . . . .
H9 H 0.552918 0.593833 0.740632 0.064 Uiso 1 1 calc R . . . .
C10 C 0.5064(2) 0.54426(19) 0.63828(11) 0.0438(5) Uani 1 1 d . . . . .
H10 H 0.459361 0.580825 0.599236 0.053 Uiso 1 1 calc R . . . .
C11 C 0.3663(3) 0.5314(3) 0.74373(13) 0.0569(6) Uani 1 1 d . . . . .
C12 C 0.4499(2) 0.42973(19) 0.64639(11) 0.0452(5) Uani 1 1 d . . . . .
H12 H 0.518887 0.383234 0.666849 0.054 Uiso 1 1 calc R . . . .
C13 C 0.4041(2) 0.38415(17) 0.57583(12) 0.0443(5) Uani 1 1 d . . . . .
C14 C 0.4762(3) 0.3023(2) 0.54403(16) 0.0600(7) Uani 1 1 d . . . . .
H14 H 0.547699 0.271477 0.568259 0.072 Uiso 1 1 calc R . . . .
C15 C 0.4414(4) 0.2661(3) 0.47536(19) 0.0789(9) Uani 1 1 d . . . . .
H15 H 0.489319 0.210452 0.454504 0.095 Uiso 1 1 calc R . . . .
C16 C 0.3380(4) 0.3116(3) 0.43882(17) 0.0762(9) Uani 1 1 d . . . . .
H16 H 0.316183 0.287521 0.393073 0.091 Uiso 1 1 calc R . . . .
C17 C 0.2661(3) 0.3930(3) 0.46957(15) 0.0671(8) Uani 1 1 d . . . . .
H17 H 0.196097 0.424401 0.444410 0.081 Uiso 1 1 calc R . . . .
C18 C 0.2974(3) 0.4286(2) 0.53816(13) 0.0538(6) Uani 1 1 d . . . . .
H18 H 0.246863 0.482575 0.559112 0.065 Uiso 1 1 calc R . . . .
C19 C 0.1550(3) 0.3336(3) 0.71042(17) 0.0715(9) Uani 1 1 d . . . . .
H19 H 0.148336 0.329226 0.658020 0.086 Uiso 1 1 calc R . . . .
C20 C 0.1226(4) 0.2259(3) 0.7425(2) 0.0939(12) Uani 1 1 d . . . . .
H20A H 0.185965 0.174004 0.725848 0.141 Uiso 1 1 calc GR . . . .
H20B H 0.034299 0.204836 0.728231 0.141 Uiso 1 1 calc GR . . . .
H20C H 0.126777 0.230422 0.793916 0.141 Uiso 1 1 calc GR . . . .
C21 C 0.0661(4) 0.4210(4) 0.7369(3) 0.1091(15) Uani 1 1 d . . . . .
H21A H 0.068829 0.423075 0.788437 0.164 Uiso 1 1 calc GR . . . .
H21B H -0.023806 0.407841 0.721380 0.164 Uiso 1 1 calc GR . . . .
H21C H 0.096117 0.488234 0.718073 0.164 Uiso 1 1 calc GR . . . .
C22 C 0.6552(2) 0.5416(2) 0.62159(13) 0.0518(6) Uani 1 1 d . . . . .
C23 C 0.7098(2) 0.6354(2) 0.58631(13) 0.0495(5) Uani 1 1 d . . . . .
C24 C 0.9495(3) 0.5730(3) 0.57160(19) 0.0799(9) Uani 1 1 d . . . . .
H24A H 0.947987 0.540210 0.618169 0.120 Uiso 1 1 calc GR . . . .
H24B H 1.032503 0.610272 0.565222 0.120 Uiso 1 1 calc GR . . . .
H24C H 0.940840 0.518964 0.535329 0.120 Uiso 1 1 calc GR . . . .
C25 C 0.8496(3) 0.7475(3) 0.53737(17) 0.0690(8) Uani 1 1 d . . . . .
H25 H 0.925762 0.779045 0.518209 0.083 Uiso 1 1 calc R . . . .
C26 C 0.7265(3) 0.7918(3) 0.5426(2) 0.0763(9) Uani 1 1 d . . . . .
H26 H 0.705140 0.860611 0.527616 0.092 Uiso 1 1 calc R . . . .


_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 C7 1.216(3) . ?
O2 C11 1.212(3) . ?
O3 N1 1.404(3) . ?
O3 C19 1.444(4) . ?
O4 C22 1.220(3) . ?
N1 C11 1.372(4) . ?
N1 C12 1.461(3) . ?
N2 C23 1.328(3) . ?
N2 C26 1.352(4) . ?
N3 C23 1.363(3) . ?
N3 C24 1.454(4) . ?
N3 C25 1.354(4) . ?
C1 H1 0.9300 . ?
C1 C2 1.385(5) . ?
C1 C6 1.388(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.378(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.379(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.383(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.392(4) . ?
C6 C7 1.492(4) . ?
C7 C8 1.510(4) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.516(4) . ?
C9 H9 0.9800 . ?
C9 C10 1.548(3) . ?
C9 C11 1.512(4) . ?
C10 H10 0.9800 . ?
C10 C12 1.548(3) . ?
C10 C22 1.522(3) . ?
C12 H12 0.9800 . ?
C12 C13 1.505(3) . ?
C13 C14 1.386(4) . ?
C13 C18 1.393(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.401(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.365(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.372(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.389(4) . ?
C18 H18 0.9300 . ?
C19 H19 0.9800 . ?
C19 C20 1.509(5) . ?
C19 C21 1.494(6) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.451(4) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25 0.9300 . ?
C25 C26 1.355(5) . ?
C26 H26 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
N1 O3 C19 112.34(19) . . ?
O3 N1 C12 115.57(19) . . ?
C11 N1 O3 117.47(19) . . ?
C11 N1 C12 113.4(2) . . ?
C23 N2 C26 105.0(2) . . ?
C23 N3 C24 128.7(2) . . ?
C25 N3 C23 106.8(2) . . ?
C25 N3 C24 124.5(3) . . ?
C2 C1 H1 119.8 . . ?
C2 C1 C6 120.3(3) . . ?
C6 C1 H1 119.8 . . ?
C1 C2 H2 119.9 . . ?
C3 C2 C1 120.1(3) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 119.9(3) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 119.8 . . ?
C3 C4 C5 120.3(3) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 120.1(3) . . ?
C6 C5 H5 120.0 . . ?
C1 C6 C5 119.2(3) . . ?
C1 C6 C7 118.3(3) . . ?
C5 C6 C7 122.5(3) . . ?
O1 C7 C6 120.0(2) . . ?
O1 C7 C8 120.5(3) . . ?
C6 C7 C8 119.5(2) . . ?
C7 C8 H8A 108.7 . . ?
C7 C8 H8B 108.7 . . ?
C7 C8 C9 114.1(2) . . ?
H8A C8 H8B 107.6 . . ?
C9 C8 H8A 108.7 . . ?
C9 C8 H8B 108.7 . . ?
C8 C9 H9 106.9 . . ?
C8 C9 C10 117.4(2) . . ?
C10 C9 H9 106.9 . . ?
C11 C9 C8 113.6(2) . . ?
C11 C9 H9 106.9 . . ?
C11 C9 C10 104.5(2) . . ?
C9 C10 H10 109.2 . . ?
C9 C10 C12 104.88(18) . . ?
C12 C10 H10 109.2 . . ?
C22 C10 C9 113.27(19) . . ?
C22 C10 H10 109.2 . . ?
C22 C10 C12 110.95(19) . . ?
O2 C11 N1 126.0(3) . . ?
O2 C11 C9 125.9(3) . . ?
N1 C11 C9 108.1(2) . . ?
N1 C12 C10 101.76(18) . . ?
N1 C12 H12 109.3 . . ?
N1 C12 C13 114.8(2) . . ?
C10 C12 H12 109.3 . . ?
C13 C12 C10 112.15(17) . . ?
C13 C12 H12 109.3 . . ?
C14 C13 C12 119.6(2) . . ?
C14 C13 C18 118.6(2) . . ?
C18 C13 C12 121.5(2) . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C15 120.0(3) . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.6(3) . . ?
C16 C15 H15 119.7 . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 120.0(3) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 119.9 . . ?
C16 C17 C18 120.2(3) . . ?
C18 C17 H17 119.9 . . ?
C13 C18 H18 119.7 . . ?
C17 C18 C13 120.6(3) . . ?
C17 C18 H18 119.7 . . ?
O3 C19 H19 109.3 . . ?
O3 C19 C20 104.3(3) . . ?
O3 C19 C21 111.4(3) . . ?
C20 C19 H19 109.3 . . ?
C21 C19 H19 109.3 . . ?
C21 C19 C20 113.2(3) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O4 C22 C10 121.4(2) . . ?
O4 C22 C23 122.2(2) . . ?
C23 C22 C10 116.3(2) . . ?
N2 C23 N3 110.9(2) . . ?
N2 C23 C22 123.5(2) . . ?
N3 C23 C22 125.6(2) . . ?
N3 C24 H24A 109.5 . . ?
N3 C24 H24B 109.5 . . ?
N3 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N3 C25 H25 126.9 . . ?
N3 C25 C26 106.2(3) . . ?
C26 C25 H25 126.9 . . ?
N2 C26 C25 111.0(3) . . ?
N2 C26 H26 124.5 . . ?
C25 C26 H26 124.5 . . ?

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 C7 C8 C9 19.6(4) . . . . ?
O3 N1 C11 O2 -22.7(4) . . . . ?
O3 N1 C11 C9 154.94(19) . . . . ?
O3 N1 C12 C10 -166.37(17) . . . . ?
O3 N1 C12 C13 72.2(2) . . . . ?
O4 C22 C23 N2 -174.7(3) . . . . ?
O4 C22 C23 N3 2.6(4) . . . . ?
N1 O3 C19 C20 174.6(3) . . . . ?
N1 O3 C19 C21 -63.0(3) . . . . ?
N1 C12 C13 C14 -135.2(2) . . . . ?
N1 C12 C13 C18 50.7(3) . . . . ?
N3 C25 C26 N2 -0.8(4) . . . . ?
C1 C2 C3 C4 1.2(6) . . . . ?
C1 C6 C7 O1 15.5(4) . . . . ?
C1 C6 C7 C8 -163.0(3) . . . . ?
C2 C1 C6 C5 1.0(5) . . . . ?
C2 C1 C6 C7 -177.5(3) . . . . ?
C2 C3 C4 C5 -0.6(6) . . . . ?
C3 C4 C5 C6 0.1(5) . . . . ?
C4 C5 C6 C1 -0.4(4) . . . . ?
C4 C5 C6 C7 178.1(3) . . . . ?
C5 C6 C7 O1 -163.0(3) . . . . ?
C5 C6 C7 C8 18.6(4) . . . . ?
C6 C1 C2 C3 -1.4(5) . . . . ?
C6 C7 C8 C9 -162.0(2) . . . . ?
C7 C8 C9 C10 58.3(3) . . . . ?
C7 C8 C9 C11 -64.0(3) . . . . ?
C8 C9 C10 C12 -144.4(2) . . . . ?
C8 C9 C10 C22 94.4(3) . . . . ?
C8 C9 C11 O2 -50.9(4) . . . . ?
C8 C9 C11 N1 131.4(2) . . . . ?
C9 C10 C12 N1 25.6(2) . . . . ?
C9 C10 C12 C13 148.85(19) . . . . ?
C9 C10 C22 O4 93.5(3) . . . . ?
C9 C10 C22 C23 -85.2(3) . . . . ?
C10 C9 C11 O2 179.8(3) . . . . ?
C10 C9 C11 N1 2.2(3) . . . . ?
C10 C12 C13 C14 109.2(2) . . . . ?
C10 C12 C13 C18 -64.8(3) . . . . ?
C10 C22 C23 N2 4.0(4) . . . . ?
C10 C22 C23 N3 -178.7(2) . . . . ?
C11 N1 C12 C10 -26.5(2) . . . . ?
C11 N1 C12 C13 -147.9(2) . . . . ?
C11 C9 C10 C12 -17.6(2) . . . . ?
C11 C9 C10 C22 -138.7(2) . . . . ?
C12 N1 C11 O2 -161.8(3) . . . . ?
C12 N1 C11 C9 15.9(3) . . . . ?
C12 C10 C22 O4 -24.1(3) . . . . ?
C12 C10 C22 C23 157.2(2) . . . . ?
C12 C13 C14 C15 -174.2(2) . . . . ?
C12 C13 C18 C17 172.8(2) . . . . ?
C13 C14 C15 C16 0.9(5) . . . . ?
C14 C13 C18 C17 -1.3(4) . . . . ?
C14 C15 C16 C17 -0.6(5) . . . . ?
C15 C16 C17 C18 -0.6(5) . . . . ?
C16 C17 C18 C13 1.6(4) . . . . ?
C18 C13 C14 C15 0.1(4) . . . . ?
C19 O3 N1 C11 108.4(3) . . . . ?
C19 O3 N1 C12 -113.4(3) . . . . ?
C22 C10 C12 N1 148.26(18) . . . . ?
C22 C10 C12 C13 -88.5(2) . . . . ?
C23 N2 C26 C25 0.7(4) . . . . ?
C23 N3 C25 C26 0.7(3) . . . . ?
C24 N3 C23 N2 179.6(3) . . . . ?
C24 N3 C23 C22 2.0(4) . . . . ?
C24 N3 C25 C26 -179.2(3) . . . . ?
C25 N3 C23 N2 -0.3(3) . . . . ?
C25 N3 C23 C22 -177.9(3) . . . . ?
C26 N2 C23 N3 -0.2(3) . . . . ?
C26 N2 C23 C22 177.4(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 26.662
_oxdiff_exptl_absorpt_empirical_full_min 0.423
