# Supplementary Information (SI) for Green Chemistry.
# 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_ja_92_11_1
_database_code_depnum_ccdc_archive 'CCDC 2401057'
loop_
_audit_author_name
_audit_author_address
'Tilo Soehnel'
;University of Auckland
New Zealand
;
_audit_update_record             
;
2024-11-06 deposited with the CCDC.	2025-03-20 downloaded from the CCDC.
;
_audit_creation_date             2023-10-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H21 N3 O4'
_chemical_formula_sum            'C19 H21 N3 O4'
_chemical_formula_weight         355.39
_chemical_melting_point          ?
_chemical_oxdiff_formula         C19H21N3O3
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                   9.5658(8)
_cell_length_b                   8.2756(5)
_cell_length_c                   22.671(2)
_cell_angle_alpha                90
_cell_angle_beta                 99.436(9)
_cell_angle_gamma                90
_cell_volume                     1770.4(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2538
_cell_measurement_temperature    120.0(4)
_cell_measurement_theta_max      70.8920
_cell_measurement_theta_min      4.7040
_shelx_estimated_absorpt_T_max   0.962
_shelx_estimated_absorpt_T_min   0.912
_exptl_absorpt_coefficient_mu    0.781
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80594
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             752
_exptl_crystal_preparation       'solvents of acetone & pentane'
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0539
_diffrn_reflns_av_unetI/netI     0.0412
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            10105
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        65.088
_diffrn_reflns_theta_max         65.088
_diffrn_reflns_theta_min         5.617
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.0(4)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     17.00  47.00   0.50    4.46    --   46.23 -42.00 -27.00   60
  2  ω     19.00  44.00   0.50   17.84    --   97.33 -42.00 -27.00   50
  3  ω     20.00  46.00   0.50   17.84    --   97.33 -45.00   0.00   52
  4  ω     38.00  66.00   0.50   17.84    --   97.33 -61.00  30.00   56
  5  ω     23.00  49.00   0.50   17.84    --   97.33 -45.00  60.00   52
  6  ω     20.00  47.00   0.50   17.84    --   97.33 -45.00  30.00   54
  7  ω     66.00 117.00   0.50   17.84    --   97.33  15.00   0.00  102
  8  ω    133.00 176.00   0.50   17.84    --   97.33  15.00   0.00   86
  9  ω    117.00 147.00   0.50   17.84    --   97.33  42.00 125.00   60
 10  ω     48.00  78.00   0.50    4.46    --   46.23  42.00 125.00   60
 11  ω    -16.00  16.00   0.50    4.46    --   46.23 -42.00 -27.00   64
 12  ω     31.00  59.00   0.50   17.84    --   97.33 -61.00-120.00   56
 13  ω     20.00  51.00   0.50   17.84    --   97.33 -45.00-120.00   62
 14  ω     78.00 118.00   0.50   17.84    --   97.33  45.00-150.00   80
 15  ω    142.00 175.00   0.50   17.84    --   97.33  45.00-150.00   66
 16  ω     71.00 123.00   0.50   17.84    --   97.33 178.00 -60.00  104
 17  ω     29.00  77.00   0.50    4.46    --   46.23  57.00-180.00   96
 18  ω    -68.00 -36.00   0.50   17.84    --  -90.25  61.00 -90.00   64
 19  ω    -50.00 -12.00   0.50   17.84    --  -90.25  45.00 -90.00   76
 20  ω    -51.00 -26.00   0.50   17.84    --  -90.25  45.00-150.00   50
 21  ω    -71.00 -23.00   0.50   17.84    --  -90.25  61.00 -60.00   96
 22  ω    -71.00 -21.00   0.50   17.84    --  -90.25  61.00-120.00  100
 23  ω    -93.00 -65.00   0.50    4.46    --  -46.23 -42.00 -27.00   56
 24  ω    -31.00  -6.00   0.50    4.46    --  -46.23  42.00 125.00   50
 25  ω    -47.00 -22.00   0.50   17.84    --  -90.25  42.00 125.00   50
 26  ω    -50.00 -15.00   0.50   17.84    --  -90.25  45.00 150.00   70
 27  ω    -71.00 -45.00   0.50   17.84    --  -90.25  61.00 150.00   52
 28  ω   -102.00 -76.00   0.50   17.84    --  -90.25 -42.00 -27.00   52
 29  ω   -102.00 -75.00   0.50   17.84    --  -90.25 -77.00 -30.00   54
 30  ω   -123.00 -73.00   0.50    4.46    --  -46.23-125.00 -90.00  100
 31  ω   -122.00 -74.00   0.50    4.46    --  -46.23-125.00 -60.00   96
 32  ω   -119.00 -82.00   0.50    4.46    --  -46.23-125.00  60.00   74
 33  ω   -163.00-126.00   0.50   17.84    --  -90.25 -77.00 -30.00   74
 34  ω   -173.00 -62.00   0.50   17.84    --  -90.25 -15.00   0.00  222
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0999552000
_diffrn_orient_matrix_UB_12      -0.0636442000
_diffrn_orient_matrix_UB_13      0.0553535000
_diffrn_orient_matrix_UB_21      0.0965352000
_diffrn_orient_matrix_UB_22      -0.0748459000
_diffrn_orient_matrix_UB_23      -0.0407294000
_diffrn_orient_matrix_UB_31      0.0860340000
_diffrn_orient_matrix_UB_32      0.1582330000
_diffrn_orient_matrix_UB_33      0.0029367000
_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                2299
_reflns_number_total             2943
_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 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.263
_refine_diff_density_min         -0.284
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.200
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         2943
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1029
_refine_ls_R_factor_gt           0.0823
_refine_ls_restrained_S_all      1.200
_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)+(0.0275P)²+5.4492P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1888
_refine_ls_wR_factor_ref         0.1980
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C10(H10A,H10B), C16(H16A,H16B)
2.b Aromatic/amide H refined with riding coordinates:
 N1(H1), N3(H3), C2(H2), C3(H3A), C6(H6), C8(H8)
2.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C18(H18A,H18B,H18C), C26(H26A,H26B,H26C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.2305(4) -0.8413(4) 0.79016(15) 0.0541(10) Uani 1 1 d . . . . .
O2 O 0.3571(3) -0.1347(4) 0.49964(14) 0.0398(8) Uani 1 1 d . . . . .
O3 O 0.1011(3) 0.3012(4) 0.46768(14) 0.0414(8) Uani 1 1 d . . . . .
O4 O -0.0704(4) 0.1101(4) 0.65163(16) 0.0460(9) Uani 1 1 d . . . . .
N1 N 0.5004(4) -0.7831(4) 0.59564(18) 0.0396(9) Uani 1 1 d . . . . .
H1 H 0.566273 -0.840646 0.582514 0.047 Uiso 1 1 calc R U . . .
N2 N 0.2512(4) -0.1413(4) 0.58299(17) 0.0356(9) Uani 1 1 d . . . . .
N3 N 0.0157(4) 0.2035(4) 0.57055(17) 0.0339(9) Uani 1 1 d . . . . .
H3 H 0.007989 0.280758 0.543551 0.041 Uiso 1 1 calc R U . . .
C1 C 0.2998(5) -0.8196(5) 0.7418(2) 0.0411(11) Uani 1 1 d . . . . .
C2 C 0.4066(5) -0.9331(6) 0.7373(2) 0.0440(12) Uani 1 1 d . . . . .
H2 H 0.427673 -1.013304 0.767451 0.053 Uiso 1 1 calc R U . . .
C3 C 0.4810(5) -0.9312(5) 0.6909(2) 0.0415(11) Uani 1 1 d . . . . .
H3A H 0.553286 -1.008298 0.688175 0.050 Uiso 1 1 calc R U . . .
C4 C 0.4466(5) -0.8111(5) 0.6472(2) 0.0369(10) Uani 1 1 d . . . . .
C5 C 0.3438(5) -0.6921(5) 0.6524(2) 0.0358(10) Uani 1 1 d . . . . .
C6 C 0.2679(5) -0.6967(5) 0.7001(2) 0.0376(11) Uani 1 1 d . . . . .
H6 H 0.197142 -0.618535 0.703851 0.045 Uiso 1 1 calc R U . . .
C7 C 0.3372(5) -0.5894(5) 0.6008(2) 0.0356(10) Uani 1 1 d . . . . .
C8 C 0.4332(5) -0.6490(5) 0.5679(2) 0.0379(11) Uani 1 1 d . . . . .
H8 H 0.451086 -0.604632 0.531179 0.045 Uiso 1 1 calc R U . . .
C9 C 0.2471(5) -0.4417(5) 0.5848(2) 0.0397(11) Uani 1 1 d . . . . .
H9A H 0.157894 -0.452891 0.601272 0.048 Uiso 1 1 calc R U . . .
H9B H 0.222347 -0.433942 0.540793 0.048 Uiso 1 1 calc R U . . .
C10 C 0.3225(5) -0.2863(5) 0.6091(2) 0.0375(11) Uani 1 1 d . . . . .
H10A H 0.327458 -0.282828 0.653013 0.045 Uiso 1 1 calc R U . . .
H10B H 0.420769 -0.287612 0.600560 0.045 Uiso 1 1 calc R U . . .
C11 C 0.2761(5) -0.0763(5) 0.5310(2) 0.0347(10) Uani 1 1 d . . . . .
C12 C 0.1889(4) 0.0712(5) 0.5205(2) 0.0314(10) Uani 1 1 d . . . . .
C13 C 0.1884(5) 0.1896(5) 0.4727(2) 0.0365(11) Uani 1 1 d . . . . .
C14 C 0.2925(5) 0.1741(6) 0.4307(2) 0.0413(11) Uani 1 1 d . . . . .
H14A H 0.264562 0.084460 0.403030 0.062 Uiso 1 1 calc R U . . .
H14B H 0.386955 0.153101 0.453448 0.062 Uiso 1 1 calc R U . . .
H14C H 0.294237 0.274688 0.407999 0.062 Uiso 1 1 calc R U . . .
C15 C 0.1097(5) 0.0822(5) 0.5651(2) 0.0337(10) Uani 1 1 d . . . . .
C16 C 0.1433(5) -0.0537(5) 0.6091(2) 0.0356(10) Uani 1 1 d . . . . .
H16A H 0.181335 -0.013052 0.649675 0.043 Uiso 1 1 calc R U . . .
H16B H 0.059050 -0.121822 0.611010 0.043 Uiso 1 1 calc R U . . .
C17 C -0.0684(5) 0.2162(5) 0.6144(2) 0.0375(11) Uani 1 1 d . . . . .
C18 C -0.1549(5) 0.3675(5) 0.6114(2) 0.0468(13) Uani 1 1 d . . . . .
H18A H -0.101985 0.456647 0.597014 0.070 Uiso 1 1 calc R U . . .
H18B H -0.175291 0.393552 0.651285 0.070 Uiso 1 1 calc R U . . .
H18C H -0.244106 0.351524 0.583857 0.070 Uiso 1 1 calc R U . . .
C26 C 0.1009(6) -0.7538(7) 0.7892(3) 0.0574(15) Uani 1 1 d . . . . .
H26A H 0.036783 -0.776298 0.751808 0.086 Uiso 1 1 calc R U . . .
H26B H 0.121124 -0.637687 0.792145 0.086 Uiso 1 1 calc R U . . .
H26C H 0.056089 -0.787464 0.823157 0.086 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
O1 C1 1.382(6) . ?
O1 C26 1.433(6) . ?
O2 C11 1.233(5) . ?
O3 C13 1.238(5) . ?
O4 C17 1.220(5) . ?
N1 H1 0.8800 . ?
N1 C4 1.372(6) . ?
N1 C8 1.381(6) . ?
N2 C10 1.457(5) . ?
N2 C11 1.351(6) . ?
N2 C16 1.464(5) . ?
N3 H3 0.8800 . ?
N3 C15 1.366(5) . ?
N3 C17 1.382(6) . ?
C1 C2 1.404(7) . ?
C1 C6 1.389(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.365(7) . ?
C3 H3A 0.9500 . ?
C3 C4 1.403(6) . ?
C4 C5 1.410(6) . ?
C5 C6 1.399(6) . ?
C5 C7 1.438(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.367(6) . ?
C7 C9 1.505(6) . ?
C8 H8 0.9500 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.532(6) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.476(6) . ?
C12 C13 1.460(6) . ?
C12 C15 1.363(6) . ?
C13 C14 1.493(6) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.503(6) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.496(6) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 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 O1 C26 116.7(4) . . ?
C4 N1 H1 125.9 . . ?
C4 N1 C8 108.2(4) . . ?
C8 N1 H1 125.9 . . ?
C10 N2 C16 123.9(4) . . ?
C11 N2 C10 122.9(4) . . ?
C11 N2 C16 113.1(3) . . ?
C15 N3 H3 116.9 . . ?
C15 N3 C17 126.2(4) . . ?
C17 N3 H3 116.9 . . ?
O1 C1 C2 114.9(4) . . ?
O1 C1 C6 123.7(4) . . ?
C6 C1 C2 121.4(4) . . ?
C1 C2 H2 119.1 . . ?
C3 C2 C1 121.8(4) . . ?
C3 C2 H2 119.1 . . ?
C2 C3 H3A 121.3 . . ?
C2 C3 C4 117.4(4) . . ?
C4 C3 H3A 121.3 . . ?
N1 C4 C3 130.0(4) . . ?
N1 C4 C5 108.5(4) . . ?
C3 C4 C5 121.5(4) . . ?
C4 C5 C7 106.5(4) . . ?
C6 C5 C4 120.2(4) . . ?
C6 C5 C7 133.3(4) . . ?
C1 C6 C5 117.6(4) . . ?
C1 C6 H6 121.2 . . ?
C5 C6 H6 121.2 . . ?
C5 C7 C9 128.5(4) . . ?
C8 C7 C5 106.7(4) . . ?
C8 C7 C9 124.8(4) . . ?
N1 C8 H8 124.9 . . ?
C7 C8 N1 110.2(4) . . ?
C7 C8 H8 124.9 . . ?
C7 C9 H9A 109.2 . . ?
C7 C9 H9B 109.2 . . ?
C7 C9 C10 112.3(4) . . ?
H9A C9 H9B 107.9 . . ?
C10 C9 H9A 109.2 . . ?
C10 C9 H9B 109.2 . . ?
N2 C10 C9 112.6(4) . . ?
N2 C10 H10A 109.1 . . ?
N2 C10 H10B 109.1 . . ?
C9 C10 H10A 109.1 . . ?
C9 C10 H10B 109.1 . . ?
H10A C10 H10B 107.8 . . ?
O2 C11 N2 124.4(4) . . ?
O2 C11 C12 128.5(4) . . ?
N2 C11 C12 107.1(4) . . ?
C13 C12 C11 127.5(4) . . ?
C15 C12 C11 107.7(4) . . ?
C15 C12 C13 124.8(4) . . ?
O3 C13 C12 119.3(4) . . ?
O3 C13 C14 121.0(4) . . ?
C12 C13 C14 119.6(4) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N3 C15 C16 124.2(4) . . ?
C12 C15 N3 124.8(4) . . ?
C12 C15 C16 111.0(4) . . ?
N2 C16 C15 101.0(3) . . ?
N2 C16 H16A 111.6 . . ?
N2 C16 H16B 111.6 . . ?
C15 C16 H16A 111.6 . . ?
C15 C16 H16B 111.6 . . ?
H16A C16 H16B 109.4 . . ?
O4 C17 N3 121.3(4) . . ?
O4 C17 C18 124.3(4) . . ?
N3 C17 C18 114.4(4) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O1 C26 H26A 109.5 . . ?
O1 C26 H26B 109.5 . . ?
O1 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 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
O1 C1 C2 C3 177.6(5) . . . . ?
O1 C1 C6 C5 -178.1(4) . . . . ?
O2 C11 C12 C13 -5.8(7) . . . . ?
O2 C11 C12 C15 176.2(4) . . . . ?
N1 C4 C5 C6 177.4(4) . . . . ?
N1 C4 C5 C7 0.2(5) . . . . ?
N2 C11 C12 C13 174.6(4) . . . . ?
N2 C11 C12 C15 -3.4(5) . . . . ?
N3 C15 C16 N2 -178.0(4) . . . . ?
C1 C2 C3 C4 -0.1(7) . . . . ?
C2 C1 C6 C5 1.6(7) . . . . ?
C2 C3 C4 N1 -178.1(5) . . . . ?
C2 C3 C4 C5 2.8(7) . . . . ?
C3 C4 C5 C6 -3.4(7) . . . . ?
C3 C4 C5 C7 179.4(4) . . . . ?
C4 N1 C8 C7 0.2(5) . . . . ?
C4 C5 C6 C1 1.1(6) . . . . ?
C4 C5 C7 C8 0.0(5) . . . . ?
C4 C5 C7 C9 -178.6(4) . . . . ?
C5 C7 C8 N1 -0.1(5) . . . . ?
C5 C7 C9 C10 91.1(6) . . . . ?
C6 C1 C2 C3 -2.1(7) . . . . ?
C6 C5 C7 C8 -176.7(5) . . . . ?
C6 C5 C7 C9 4.7(8) . . . . ?
C7 C5 C6 C1 177.5(5) . . . . ?
C7 C9 C10 N2 167.0(4) . . . . ?
C8 N1 C4 C3 -179.4(5) . . . . ?
C8 N1 C4 C5 -0.2(5) . . . . ?
C8 C7 C9 C10 -87.3(6) . . . . ?
C9 C7 C8 N1 178.5(4) . . . . ?
C10 N2 C11 O2 2.4(7) . . . . ?
C10 N2 C11 C12 -177.9(4) . . . . ?
C10 N2 C16 C15 179.3(4) . . . . ?
C11 N2 C10 C9 -86.5(5) . . . . ?
C11 N2 C16 C15 -2.2(5) . . . . ?
C11 C12 C13 O3 174.8(4) . . . . ?
C11 C12 C13 C14 -5.0(7) . . . . ?
C11 C12 C15 N3 180.0(4) . . . . ?
C11 C12 C15 C16 2.0(5) . . . . ?
C12 C15 C16 N2 0.0(5) . . . . ?
C13 C12 C15 N3 1.9(7) . . . . ?
C13 C12 C15 C16 -176.0(4) . . . . ?
C15 N3 C17 O4 -4.1(7) . . . . ?
C15 N3 C17 C18 176.4(4) . . . . ?
C15 C12 C13 O3 -7.5(7) . . . . ?
C15 C12 C13 C14 172.7(4) . . . . ?
C16 N2 C10 C9 91.9(5) . . . . ?
C16 N2 C11 O2 -176.1(4) . . . . ?
C16 N2 C11 C12 3.5(5) . . . . ?
C17 N3 C15 C12 178.4(4) . . . . ?
C17 N3 C15 C16 -3.9(7) . . . . ?
C26 O1 C1 C2 -166.0(4) . . . . ?
C26 O1 C1 C6 13.7(7) . . . . ?

_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 1.854
_oxdiff_exptl_absorpt_empirical_full_min 0.368
