# Supplementary Information (SI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_acu3f2_a
_database_code_depnum_ccdc_archive 'CCDC 2521660'
loop_
_audit_author_name
_audit_author_address
'Jana Sopkova - de Oliveira Santos'
;CERMN
France
;
_audit_update_record             
;
2026-01-09 deposited with the CCDC.	2026-06-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018
_chemical_name_systematic        ?
_chemical_name_common            CTB-2NMe
_chemical_melting_point          389
_chemical_formula_moiety         'C24 H26 N2 O3'
_chemical_formula_sum            'C24 H26 N2 O3'
_chemical_formula_weight         390.47
_chemical_compound_source        synthetised

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   11.4984(7)
_cell_length_b                   22.3158(13)
_cell_length_c                   7.6236(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.177(2)
_cell_angle_gamma                90
_cell_volume                     1955.77(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7993
_cell_measurement_theta_min      3.36
_cell_measurement_theta_max      31.02

_exptl_crystal_description       prism
_exptl_crystal_colour            'translucent pale brown'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_F_000             832
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.424
_exptl_crystal_size_mid          0.247
_exptl_crystal_size_min          0.132
_exptl_absorpt_coefficient_mu    0.088
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2682
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_process_details   'Bruker SAINT'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'MicroSource type I\mS '
_diffrn_measurement_device_type  'Bruker D8 Ventura'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_diffrn_reflns_number            11169
_diffrn_reflns_av_unetI/netI     0.0828
_diffrn_reflns_av_R_equivalents  0.0654
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         3.363
_diffrn_reflns_theta_max         31.034
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measured_fraction_theta_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.819
_diffrn_reflns_point_group_measured_fraction_full 0.878
_reflns_number_total             5123
_reflns_number_gt                4315
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.679
_reflns_Friedel_fraction_max     0.664
_reflns_Friedel_fraction_full    0.785

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018 (Sheldrick 2018)'
_computing_molecular_graphics    'Mercury 3.1'
_computing_publication_material  'SHELXL-2018 (Sheldrick 2018)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1283P)²+1.8573P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1418 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.2(9)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5123
_refine_ls_number_parameters     267
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0917
_refine_ls_R_factor_gt           0.0776
_refine_ls_wR_factor_ref         0.2176
_refine_ls_wR_factor_gt          0.1999
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
O001 O 0.1675(3) 0.55664(14) 0.3652(4) 0.0274(6) Uani 1 1 d . . . . .
O1 O 0.5287(3) 0.84731(15) 0.1657(5) 0.0368(8) Uani 1 1 d . . . . .
O002 O 0.8617(3) 0.53679(13) 0.9814(4) 0.0291(6) Uani 1 1 d . . . . .
N1 N 0.6962(3) 0.71606(15) 0.7475(5) 0.0264(7) Uani 1 1 d . . . . .
N003 N 0.4740(3) 0.65491(14) 0.6900(4) 0.0187(6) Uani 1 1 d . . . . .
C006 C 0.4317(3) 0.62701(15) 0.5356(4) 0.0172(6) Uani 1 1 d . . . . .
C007 C 0.3179(3) 0.60622(16) 0.5182(4) 0.0191(6) Uani 1 1 d . . . . .
H007 H 0.264714 0.612657 0.609935 0.023 Uiso 1 1 calc R U . . .
C008 C 0.5742(3) 0.62482(16) 0.7649(4) 0.0187(6) Uani 1 1 d . . . . .
C009 C 0.6297(3) 0.64864(16) 0.4008(5) 0.0205(7) Uani 1 1 d . . . . .
H00A H 0.668281 0.641720 0.287689 0.025 Uiso 1 1 calc R U . . .
H00B H 0.677657 0.629581 0.494596 0.025 Uiso 1 1 calc R U . . .
C00A C 0.5100(3) 0.62008(15) 0.3951(4) 0.0187(6) Uani 1 1 d . . . . .
C00B C 0.2816(3) 0.57582(17) 0.3657(5) 0.0214(7) Uani 1 1 d . . . . .
C00C C 0.5669(3) 0.56423(16) 0.8056(4) 0.0189(6) Uani 1 1 d . . . . .
H00C H 0.495793 0.543860 0.781404 0.023 Uiso 1 1 calc R U . . .
C00D C 0.4702(3) 0.58966(17) 0.2466(5) 0.0222(7) Uani 1 1 d . . . . .
H00D H 0.521787 0.584480 0.152050 0.027 Uiso 1 1 calc R U . . .
C00E C 0.7723(3) 0.62356(17) 0.8732(5) 0.0232(7) Uani 1 1 d . . . . .
H00E H 0.843550 0.643669 0.898530 0.028 Uiso 1 1 calc R U . . .
C00F C 0.6792(3) 0.65569(16) 0.7953(5) 0.0204(6) Uani 1 1 d . . . . .
C00G C 0.6220(3) 0.71565(16) 0.4351(5) 0.0211(7) Uani 1 1 d . . . . .
C00H C 0.6591(3) 0.53213(17) 0.8801(5) 0.0219(7) Uani 1 1 d . . . . .
H00H H 0.651755 0.490745 0.906966 0.026 Uiso 1 1 calc R U . . .
C00I C 0.7621(3) 0.56282(17) 0.9137(5) 0.0214(7) Uani 1 1 d . . . . .
C00J C 0.5807(3) 0.74925(17) 0.2918(5) 0.0242(7) Uani 1 1 d . . . . .
H00J H 0.562675 0.729428 0.184313 0.029 Uiso 1 1 calc R U . . .
C00K C 0.6291(4) 0.80683(17) 0.6035(6) 0.0277(8) Uani 1 1 d . . . . .
H00K H 0.644593 0.827131 0.711023 0.033 Uiso 1 1 calc R U . . .
C00L C 0.5652(3) 0.81122(17) 0.3030(6) 0.0273(8) Uani 1 1 d . . . . .
C00M C 0.3577(4) 0.56637(17) 0.2299(5) 0.0240(7) Uani 1 1 d . . . . .
H00M H 0.334122 0.544601 0.128209 0.029 Uiso 1 1 calc R U . . .
C00N C 0.8634(4) 0.47279(19) 0.9843(6) 0.0287(8) Uani 1 1 d . . . . .
H00F H 0.940327 0.458887 1.024073 0.043 Uiso 1 1 calc R U . . .
H00G H 0.846573 0.457408 0.866056 0.043 Uiso 1 1 calc R U . . .
H00I H 0.804349 0.458161 1.064764 0.043 Uiso 1 1 calc R U . . .
C00O C 0.5897(4) 0.83940(17) 0.4606(6) 0.0300(9) Uani 1 1 d . . . . .
H00O H 0.579262 0.881482 0.470650 0.036 Uiso 1 1 calc R U . . .
C00P C 0.6473(3) 0.74444(16) 0.5956(5) 0.0230(7) Uani 1 1 d . . . . .
C00Q C 0.7698(4) 0.7529(2) 0.8628(7) 0.0334(9) Uani 1 1 d . . . . .
H00L H 0.813864 0.781318 0.792083 0.050 Uiso 1 1 calc R U . . .
H00N H 0.824000 0.727077 0.928863 0.050 Uiso 1 1 calc R U . . .
H00P H 0.721106 0.774944 0.944620 0.050 Uiso 1 1 calc R U . . .
C00R C 0.3886(4) 0.6721(2) 0.8205(5) 0.0287(8) Uani 1 1 d . . . . .
H00Q H 0.427743 0.693744 0.916699 0.043 Uiso 1 1 calc R U . . .
H00R H 0.351399 0.636025 0.866724 0.043 Uiso 1 1 calc R U . . .
H00S H 0.329417 0.697963 0.765567 0.043 Uiso 1 1 calc R U . . .
C00S C 0.1352(4) 0.5129(2) 0.2364(6) 0.0360(10) Uani 1 1 d . . . . .
H00T H 0.055456 0.499365 0.256645 0.054 Uiso 1 1 calc R U . . .
H00U H 0.188322 0.478646 0.245101 0.054 Uiso 1 1 calc R U . . .
H00V H 0.139499 0.530641 0.119167 0.054 Uiso 1 1 calc R U . . .
C00T C 0.4728(5) 0.8189(2) 0.0183(6) 0.0391(11) Uani 1 1 d . . . . .
H00W H 0.453095 0.849169 -0.070756 0.059 Uiso 1 1 calc R U . . .
H00X H 0.401641 0.799046 0.056177 0.059 Uiso 1 1 calc R U . . .
H00Y H 0.525423 0.789206 -0.031615 0.059 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
O001 C00B 1.380(5) . ?
O001 C00S 1.429(5) . ?
O1 C00L 1.379(5) . ?
O1 C00T 1.431(7) . ?
O002 C00I 1.374(5) . ?
O002 C00N 1.429(5) . ?
N1 C00F 1.410(5) . ?
N1 C00P 1.426(5) . ?
N1 C00Q 1.461(5) . ?
N003 C006 1.409(4) . ?
N003 C008 1.441(5) . ?
N003 C00R 1.464(5) . ?
C006 C007 1.392(5) . ?
C006 C00A 1.421(4) . ?
C007 C00B 1.402(5) . ?
C008 C00C 1.390(5) . ?
C008 C00F 1.405(5) . ?
C009 C00A 1.517(5) . ?
C009 C00G 1.521(5) . ?
C00A C00D 1.389(5) . ?
C00B C00M 1.386(5) . ?
C00C C00H 1.391(5) . ?
C00D C00M 1.397(5) . ?
C00E C00I 1.396(5) . ?
C00E C00F 1.410(5) . ?
C00G C00J 1.400(5) . ?
C00G C00P 1.407(5) . ?
C00H C00I 1.388(5) . ?
C00J C00L 1.397(5) . ?
C00K C00O 1.379(6) . ?
C00K C00P 1.409(5) . ?
C00L C00O 1.380(6) . ?

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
C00B O001 C00S 116.6(3) . . ?
C00L O1 C00T 117.5(3) . . ?
C00I O002 C00N 116.1(3) . . ?
C00F N1 C00P 125.4(3) . . ?
C00F N1 C00Q 117.6(3) . . ?
C00P N1 C00Q 116.9(3) . . ?
C006 N003 C008 112.6(3) . . ?
C006 N003 C00R 117.3(3) . . ?
C008 N003 C00R 113.2(3) . . ?
C007 C006 N003 122.3(3) . . ?
C007 C006 C00A 120.0(3) . . ?
N003 C006 C00A 117.7(3) . . ?
C006 C007 C00B 120.3(3) . . ?
C00C C008 C00F 119.7(3) . . ?
C00C C008 N003 119.3(3) . . ?
C00F C008 N003 120.9(3) . . ?
C00A C009 C00G 111.2(3) . . ?
C00D C00A C006 117.7(3) . . ?
C00D C00A C009 120.8(3) . . ?
C006 C00A C009 121.4(3) . . ?
O001 C00B C00M 124.5(3) . . ?
O001 C00B C007 114.8(3) . . ?
C00M C00B C007 120.7(3) . . ?
C008 C00C C00H 122.9(3) . . ?
C00A C00D C00M 123.0(3) . . ?
C00I C00E C00F 121.4(3) . . ?
C008 C00F C00E 117.6(3) . . ?
C008 C00F N1 123.3(3) . . ?
C00E C00F N1 119.1(3) . . ?
C00J C00G C00P 119.7(3) . . ?
C00J C00G C009 114.4(3) . . ?
C00P C00G C009 125.9(3) . . ?
C00I C00H C00C 117.5(3) . . ?
O002 C00I C00H 124.2(3) . . ?
O002 C00I C00E 114.9(3) . . ?
C00H C00I C00E 120.9(3) . . ?
C00L C00J C00G 121.6(4) . . ?
C00O C00K C00P 122.2(4) . . ?
O1 C00L C00O 116.6(4) . . ?
O1 C00L C00J 124.7(4) . . ?
C00O C00L C00J 118.7(4) . . ?
C00B C00M C00D 118.3(3) . . ?
C00K C00O C00L 120.4(4) . . ?
C00G C00P C00K 117.4(4) . . ?
C00G C00P N1 125.1(3) . . ?
C00K C00P N1 117.4(4) . . ?

_refine_diff_density_max         0.567
_refine_diff_density_min         -0.460
_refine_diff_density_rms         0.087







_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: Ether'
####################################################################### 
# 
# 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_acu401_auto
_database_code_depnum_ccdc_archive 'CCDC 2521662'
loop_
_audit_author_name
_audit_author_address
'Jean-Francois Lohier'
;CRISMAT
France
;
_audit_update_record             
;
2026-01-09 deposited with the CCDC.	2026-06-10 downloaded from the CCDC.
;
_audit_creation_date             2025-12-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.17 svn.r577a77a9 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            CTB-1NMe
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H25 N O3'
_chemical_formula_sum            'C24 H25 N O3'
_chemical_formula_weight         375.45
_chemical_melting_point          386.5
_chemical_oxdiff_formula         'C24 H25 N 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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.97985(18)
_cell_length_b                   10.8956(2)
_cell_length_c                   11.7699(2)
_cell_angle_alpha                78.5141(17)
_cell_angle_beta                 88.9686(17)
_cell_angle_gamma                72.6942(19)
_cell_volume                     956.51(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    12290
_cell_measurement_temperature    132(15)
_cell_measurement_theta_max      75.9000
_cell_measurement_theta_min      3.8430
_shelx_estimated_absorpt_T_max   0.948
_shelx_estimated_absorpt_T_min   0.876
_exptl_absorpt_coefficient_mu    0.681
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.137a (Rigaku Oxford Diffraction, 2024)
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    1.304
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             400
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_av_unetI/netI     0.0213
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            16738
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.391
_diffrn_reflns_theta_min         3.836
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      132(15)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 13.3333
_diffrn_detector_type            'Eiger 1M'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -36.00  43.00   0.50    0.30    --   -2.25  85.00 158.00  158
  2  ω    -22.00  77.00   0.50    0.30    --   42.54 -85.00  39.00  198
  3  ω     40.00 144.00   0.50    1.00    --  110.00 -85.00  39.00  208
  4  ω    100.00 178.00   0.50    1.00    --  110.00  85.00 158.00  156
  5  ω    100.00 178.00   0.50    1.00    --  110.00  85.00 158.00  156
  6  ω    -22.00  32.00   0.50    0.30    --   -2.25 -85.00  39.00  108
  7  ω    -26.00  62.00   0.50    0.30    --   42.54 -57.00 150.00  176
  8  ω    -33.00  43.00   0.50    0.30    --   42.54 -38.00  30.00  152
  9  ω    -37.00  27.00   0.50    0.30    --   42.54 -19.00 -90.00  128
 10  ω     23.00 112.00   0.50    0.30    --   42.54  57.00 -30.00  178
 11  ω     23.00 112.00   0.50    0.30    --   42.54  57.00 -60.00  178
 12  ω     23.00 112.00   0.50    0.30    --   42.54  57.00 -30.00  178
 13  ω    -26.00  62.00   0.50    0.30    --   42.54 -57.00 150.00  176
 14  ω     -2.00  83.00   0.50    0.30    --   42.54 -99.00-120.00  170
 15  ω     23.00 112.00   0.50    0.30    --   42.54  57.00 -60.00  178
 16  ω     -2.00  83.00   0.50    0.30    --   42.54 -99.00-120.00  170
 17  ω    -37.00  27.00   0.50    0.30    --   42.54 -19.00 150.00  128
 18  ω     35.00 107.00   0.50    1.00    --  110.00 -94.00   0.00  144
 19  ω     44.00 105.00   0.50    1.00    --  110.00 -77.00  90.00  122
 20  ω     43.00  71.00   0.50    1.00    --  110.00 -61.00 150.00   56
 21  ω     43.00  71.00   0.50    1.00    --  110.00 -61.00-120.00   56
 22  ω     61.00 178.00   0.50    1.00    --  110.00  15.00   0.00  234
 23  ω     35.00 107.00   0.50    1.00    --  110.00 -94.00 -30.00  144
 24  ω     44.00 105.00   0.50    1.00    --  110.00 -77.00-120.00  122
 25  ω     61.00 178.00   0.50    1.00    --  110.00  15.00  60.00  234
 26  ω     61.00 178.00   0.50    1.00    --  110.00  15.00  60.00  234
 27  ω     87.00 178.00   0.50    1.00    --  110.00  30.00 -90.00  182
 28  ω     95.00 178.00   0.50    1.00    --  110.00  45.00-180.00  166
 29  ω     44.00 105.00   0.50    1.00    --  110.00 -77.00-150.00  122
 30  ω     87.00 178.00   0.50    1.00    --  110.00  30.00  30.00  182
 31  ω    123.00 175.00   0.50    1.00    --  110.00 125.00 -30.00  104
 32  ω     45.00  71.00   0.50    1.00    --  110.00 -77.00  30.00   52
 33  ω    119.00 156.00   0.50    1.00    --  110.00 125.00-120.00   74
 34  ω    115.00 141.00   0.50    1.00    --  110.00 125.00  90.00   52
 35  ω     89.00 166.00   0.50    1.00    --  110.00  61.00 -60.00  154
 36  ω     72.00 111.00   0.50    1.00    --  110.00-125.00-180.00   78
 37  ω     40.00  66.00   0.50    1.00    --  110.00-125.00-180.00   52
 38  ω     43.00  69.00   0.50    1.00    --  110.00 -61.00 -30.00   52
 39  ω    130.00 156.00   0.50    1.00    --  110.00  15.00-150.00   52
 40  ω     45.00  79.00   0.50    1.00    --  110.00-125.00   0.00   68
 41  ω     40.00  93.00   0.50    1.00    --  110.00 -94.00  90.00  106
 42  ω     77.00 111.00   0.50    1.00    --  110.00-125.00 -30.00   68
 43  ω     76.00 111.00   0.50    1.00    --  110.00-125.00 -60.00   70
 44  ω     84.00 111.00   0.50    1.00    --  110.00-125.00   0.00   54
 45  ω     63.00 111.00   0.50    1.00    --  110.00-125.00  30.00   96
 46  ω     96.00 135.00   0.50    1.00    --  110.00  45.00  60.00   78
 47  ω    145.00 175.00   0.50    1.00    --  110.00  45.00  60.00   60
 48  ω     40.00 111.00   0.50    1.00    --  110.00-125.00-150.00  142
 49  ω     41.00  67.00   0.50    1.00    --  110.00-125.00 150.00   52
 50  ω     87.00 112.00   0.50    1.00    --  110.00-125.00 150.00   50
 51  ω     74.00 106.00   0.50    1.00    --  110.00  15.00   0.00   64
 52  ω     48.00  73.00   0.50    1.00    --  110.00-125.00 -30.00   50
 53  ω     45.00  70.00   0.50    1.00    --  110.00 -61.00  30.00   50
 54  ω     95.00 143.00   0.50    1.00    --  110.00  45.00   0.00   96
 55  ω     99.00 177.00   0.50    1.00    --  110.00  77.00-150.00  156
 56  ω     36.00  99.00   0.50    1.00    --  110.00 -94.00  30.00  126
 57  ω     36.00  84.00   0.50    1.00    --  110.00 -94.00 150.00   96
 58  ω    146.00 172.00   0.50    1.00    --  110.00  30.00  30.00   52
 59  ω     67.00  93.00   0.50    1.00    --  110.00 -77.00   0.00   52
 60  ω     83.00 109.00   0.50    1.00    --  110.00-125.00 120.00   52
 61  ω     78.00 112.00   0.50    1.00    --  110.00-125.00-120.00   68
 62  ω     59.00  85.00   0.50    1.00    --  110.00 -94.00-180.00   52
 63  ω    134.00 160.00   0.50    1.00    --  110.00 125.00 -90.00   52
 64  ω     63.00 103.00   0.50    1.00    --  110.00  15.00-150.00   80
 65  ω     87.00 125.00   0.50    1.00    --  110.00  61.00-150.00   76
 66  ω    112.00 138.00   0.50    1.00    --  110.00  61.00 -90.00   52
 67  ω    119.00 144.00   0.50    1.00    --  110.00 -84.00 -49.44   50
 68  ω    106.00 178.00   0.50    1.00    --  110.00  45.00  90.00  144
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, Eiger 1M'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1301854000
_diffrn_orient_matrix_UB_12      -0.0812982000
_diffrn_orient_matrix_UB_13      0.0172377000
_diffrn_orient_matrix_UB_21      0.0489872000
_diffrn_orient_matrix_UB_22      -0.0412163000
_diffrn_orient_matrix_UB_23      -0.1170013000
_diffrn_orient_matrix_UB_31      0.1470398000
_diffrn_orient_matrix_UB_32      -0.1206954000
_diffrn_orient_matrix_UB_33      0.0623523000
_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                3537
_reflns_number_total             3907
_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 1.171.43.137a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.137a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.137a (Rigaku OD, 2024)'
_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         1.070
_refine_diff_density_min         -0.382
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       0.0026(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     258
_refine_ls_number_reflns         3907
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0508
_refine_ls_restrained_S_all      1.066
_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)+(0.0815P)²+0.5344P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1441
_refine_ls_wR_factor_ref         0.1507
_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 Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C16(H16A,H16B)
2.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C11(H11), C3(H3), C13(H13), C21(H21), C5(H5), C19(H19), C22(H22),
 C6(H6)
2.c Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C15(H15A,H15B,H15C), C23(H23A,H23B,H23C), C7(H7A,H7B,H7C)
;
_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
N1 N 0.36916(18) 0.53007(14) 0.83103(13) 0.0288(3) Uani 1 1 d . . . A 1
C24 C 0.3447(3) 0.40172(18) 0.86122(18) 0.0385(4) Uani 1 1 d . . . A 1
H24A H 0.346187 0.366029 0.790954 0.058 Uiso 1 1 calc R U . A 1
H24B H 0.231643 0.408710 0.897456 0.058 Uiso 1 1 calc R U . A 1
H24C H 0.439801 0.343253 0.915747 0.058 Uiso 1 1 calc R U . A 1
C8 C 0.2298(2) 0.77263(16) 0.65052(14) 0.0256(3) Uani 1 1 d . . . B 1
H8A H 0.137179 0.791345 0.589152 0.031 Uiso 1 1 calc R U . B 1
H8B H 0.323988 0.692716 0.641368 0.031 Uiso 1 1 calc R U . B 1
O2 O 0.45764(16) 1.22303(11) 0.62670(10) 0.0292(3) Uani 1 1 d . . . . .
O1 O -0.18512(16) 0.95012(12) 0.92216(10) 0.0309(3) Uani 1 1 d . . . . .
O3 O 0.93598(16) 0.32356(12) 0.68979(11) 0.0329(3) Uani 1 1 d . . . . .
C14 C 0.2465(2) 0.99278(16) 0.54560(13) 0.0246(3) Uani 1 1 d . . . . .
H14 H 0.171418 0.987137 0.486376 0.030 Uiso 1 1 calc R U . . .
C18 C 0.5342(2) 0.54170(15) 0.79298(13) 0.0227(3) Uani 1 1 d . . . . .
C10 C 0.4207(2) 0.89386(15) 0.72320(13) 0.0227(3) Uani 1 1 d . . . . .
C16 C 0.4948(2) 0.78126(15) 0.82631(13) 0.0234(3) Uani 1 1 d . . . . .
H16A H 0.397014 0.767957 0.875249 0.028 Uiso 1 1 calc R U . . .
H16B H 0.575668 0.806204 0.873808 0.028 Uiso 1 1 calc R U . . .
C12 C 0.4045(2) 1.11505(15) 0.62303(14) 0.0242(3) Uani 1 1 d . . . . .
C4 C -0.0508(2) 0.84277(15) 0.90627(14) 0.0246(3) Uani 1 1 d . . . . .
C2 C 0.1534(2) 0.74971(15) 0.76838(13) 0.0232(3) Uani 1 1 d . . . . .
C20 C 0.8173(2) 0.42901(15) 0.72234(13) 0.0251(3) Uani 1 1 d . . . . .
C11 C 0.4696(2) 1.00755(15) 0.71407(13) 0.0235(3) Uani 1 1 d . . . . .
H11 H 0.549032 1.012225 0.771053 0.028 Uiso 1 1 calc R U . . .
C3 C 0.0163(2) 0.85099(15) 0.79617(13) 0.0240(3) Uani 1 1 d . . . . .
H3 H -0.032801 0.927712 0.738428 0.029 Uiso 1 1 calc R U . . .
C13 C 0.2949(2) 1.10711(16) 0.53635(13) 0.0248(3) Uani 1 1 d . . . . .
H13 H 0.253766 1.178051 0.472076 0.030 Uiso 1 1 calc R U . . .
C21 C 0.8768(2) 0.53676(16) 0.72117(14) 0.0270(4) Uani 1 1 d . . . . .
H21 H 0.991645 0.536035 0.697972 0.032 Uiso 1 1 calc R U . . .
C5 C 0.0181(2) 0.73035(17) 0.99052(14) 0.0272(4) Uani 1 1 d . . . . .
H5 H -0.027387 0.722968 1.065884 0.033 Uiso 1 1 calc R U . . .
C1 C 0.2256(2) 0.63676(15) 0.85361(14) 0.0241(3) Uani 1 1 d . . . . .
C19 C 0.6497(2) 0.43159(15) 0.75651(13) 0.0244(3) Uani 1 1 d . . . . .
H19 H 0.610919 0.357373 0.755473 0.029 Uiso 1 1 calc R U . . .
C17 C 0.5933(2) 0.65201(15) 0.79144(13) 0.0231(3) Uani 1 1 d . . . . .
C9 C 0.3036(2) 0.88692(15) 0.63793(13) 0.0231(3) Uani 1 1 d . . . . .
C22 C 0.7631(2) 0.64508(15) 0.75491(13) 0.0252(3) Uani 1 1 d . . . . .
H22 H 0.802724 0.719446 0.753191 0.030 Uiso 1 1 calc R U . . .
C6 C 0.1551(2) 0.62829(16) 0.96309(14) 0.0269(4) Uani 1 1 d . . . . .
H6 H 0.201671 0.550876 1.020560 0.032 Uiso 1 1 calc R U . . .
C15 C 0.3745(3) 1.33995(17) 0.54416(15) 0.0334(4) Uani 1 1 d . . . . .
H15A H 0.403694 1.325601 0.465660 0.050 Uiso 1 1 calc R U . . .
H15B H 0.415796 1.411799 0.558804 0.050 Uiso 1 1 calc R U . . .
H15C H 0.246894 1.362779 0.551288 0.050 Uiso 1 1 calc R U . . .
C23 C 0.8872(3) 0.20722(18) 0.6983(2) 0.0405(5) Uani 1 1 d . . . . .
H23A H 0.785618 0.224420 0.645507 0.061 Uiso 1 1 calc R U . . .
H23B H 0.856604 0.178572 0.778162 0.061 Uiso 1 1 calc R U . . .
H23C H 0.985748 0.138253 0.677217 0.061 Uiso 1 1 calc R U . . .
C7 C -0.2474(3) 0.95034(19) 1.03641(16) 0.0366(4) Uani 1 1 d . . . . .
H7A H -0.340926 1.032406 1.036662 0.055 Uiso 1 1 calc R U . . .
H7B H -0.150510 0.942938 1.089859 0.055 Uiso 1 1 calc R U . . .
H7C H -0.293626 0.875823 1.061259 0.055 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
N1 C24 1.443(2) . ?
N1 C18 1.416(2) . ?
N1 C1 1.433(2) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C2 1.510(2) . ?
C8 C9 1.510(2) . ?
O2 C12 1.3727(19) . ?
O2 C15 1.426(2) . ?
O1 C4 1.3732(19) . ?
O1 C7 1.425(2) . ?
O3 C20 1.371(2) . ?
O3 C23 1.418(2) . ?
C14 H14 0.9500 . ?
C14 C13 1.394(2) . ?
C14 C9 1.387(2) . ?
C18 C19 1.416(2) . ?
C18 C17 1.413(2) . ?
C10 C16 1.526(2) . ?
C10 C11 1.389(2) . ?
C10 C9 1.411(2) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.526(2) . ?
C12 C11 1.396(2) . ?
C12 C13 1.387(2) . ?
C4 C3 1.390(2) . ?
C4 C5 1.386(2) . ?
C2 C3 1.391(2) . ?
C2 C1 1.400(2) . ?
C20 C21 1.389(2) . ?
C20 C19 1.383(2) . ?
C11 H11 0.9500 . ?
C3 H3 0.9500 . ?
C13 H13 0.9500 . ?
C21 H21 0.9500 . ?
C21 C22 1.382(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.394(2) . ?
C1 C6 1.394(2) . ?
C19 H19 0.9500 . ?
C17 C22 1.399(2) . ?
C22 H22 0.9500 . ?
C6 H6 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 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
C18 N1 C24 119.44(14) . . ?
C18 N1 C1 124.50(13) . . ?
C1 N1 C24 115.76(14) . . ?
N1 C24 H24A 109.5 . . ?
N1 C24 H24B 109.5 . . ?
N1 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
H8A C8 H8B 108.2 . . ?
C2 C8 H8A 109.7 . . ?
C2 C8 H8B 109.7 . . ?
C2 C8 C9 109.94(12) . . ?
C9 C8 H8A 109.7 . . ?
C9 C8 H8B 109.7 . . ?
C12 O2 C15 116.68(13) . . ?
C4 O1 C7 117.34(13) . . ?
C20 O3 C23 117.70(13) . . ?
C13 C14 H14 118.7 . . ?
C9 C14 H14 118.7 . . ?
C9 C14 C13 122.57(14) . . ?
C19 C18 N1 116.57(14) . . ?
C17 C18 N1 125.36(14) . . ?
C17 C18 C19 118.05(14) . . ?
C11 C10 C16 118.48(13) . . ?
C11 C10 C9 119.12(14) . . ?
C9 C10 C16 122.40(14) . . ?
C10 C16 H16A 108.8 . . ?
C10 C16 H16B 108.8 . . ?
C10 C16 C17 113.60(12) . . ?
H16A C16 H16B 107.7 . . ?
C17 C16 H16A 108.8 . . ?
C17 C16 H16B 108.8 . . ?
O2 C12 C11 115.59(14) . . ?
O2 C12 C13 124.62(14) . . ?
C13 C12 C11 119.79(14) . . ?
O1 C4 C3 115.62(14) . . ?
O1 C4 C5 124.81(14) . . ?
C5 C4 C3 119.56(15) . . ?
C3 C2 C8 117.93(14) . . ?
C3 C2 C1 119.08(14) . . ?
C1 C2 C8 122.70(14) . . ?
O3 C20 C21 115.35(14) . . ?
O3 C20 C19 124.22(15) . . ?
C19 C20 C21 120.42(15) . . ?
C10 C11 C12 121.45(14) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 H11 119.3 . . ?
C4 C3 C2 121.66(15) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C14 C13 H13 120.7 . . ?
C12 C13 C14 118.56(14) . . ?
C12 C13 H13 120.7 . . ?
C20 C21 H21 121.1 . . ?
C22 C21 C20 117.71(15) . . ?
C22 C21 H21 121.1 . . ?
C4 C5 H5 120.5 . . ?
C4 C5 C6 119.06(15) . . ?
C6 C5 H5 120.5 . . ?
C2 C1 N1 121.75(14) . . ?
C6 C1 N1 119.40(14) . . ?
C6 C1 C2 118.85(15) . . ?
C18 C19 H19 119.1 . . ?
C20 C19 C18 121.89(15) . . ?
C20 C19 H19 119.1 . . ?
C18 C17 C16 128.04(14) . . ?
C22 C17 C18 117.84(14) . . ?
C22 C17 C16 114.12(13) . . ?
C14 C9 C8 120.01(14) . . ?
C14 C9 C10 118.41(14) . . ?
C10 C9 C8 121.40(14) . . ?
C21 C22 C17 124.06(14) . . ?
C21 C22 H22 118.0 . . ?
C17 C22 H22 118.0 . . ?
C5 C6 H6 119.1 . . ?
C1 C6 C5 121.77(15) . . ?
C1 C6 H6 119.1 . . ?
O2 C15 H15A 109.5 . . ?
O2 C15 H15B 109.5 . . ?
O2 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O3 C23 H23A 109.5 . . ?
O3 C23 H23B 109.5 . . ?
O3 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O1 C7 H7A 109.5 . . ?
O1 C7 H7B 109.5 . . ?
O1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 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
N1 C18 C19 C20 -177.12(14) . . . . ?
N1 C18 C17 C16 -1.6(2) . . . . ?
N1 C18 C17 C22 177.73(14) . . . . ?
N1 C1 C6 C5 178.54(14) . . . . ?
C24 N1 C18 C19 16.9(2) . . . . ?
C24 N1 C18 C17 -161.43(16) . . . . ?
C24 N1 C1 C2 -128.78(17) . . . . ?
C24 N1 C1 C6 51.1(2) . . . . ?
C8 C2 C3 C4 -174.04(13) . . . . ?
C8 C2 C1 N1 -5.1(2) . . . . ?
C8 C2 C1 C6 175.02(14) . . . . ?
O2 C12 C11 C10 177.53(14) . . . . ?
O2 C12 C13 C14 -177.82(14) . . . . ?
O1 C4 C3 C2 179.50(13) . . . . ?
O1 C4 C5 C6 -179.83(14) . . . . ?
O3 C20 C21 C22 -179.07(14) . . . . ?
O3 C20 C19 C18 177.88(14) . . . . ?
C18 N1 C1 C2 57.6(2) . . . . ?
C18 N1 C1 C6 -122.52(17) . . . . ?
C18 C17 C22 C21 -0.5(2) . . . . ?
C10 C16 C17 C18 -102.69(17) . . . . ?
C10 C16 C17 C22 77.94(17) . . . . ?
C16 C10 C11 C12 -178.94(14) . . . . ?
C16 C10 C9 C8 6.5(2) . . . . ?
C16 C10 C9 C14 -178.37(13) . . . . ?
C16 C17 C22 C21 178.93(14) . . . . ?
C4 C5 C6 C1 0.6(2) . . . . ?
C2 C8 C9 C14 -124.36(15) . . . . ?
C2 C8 C9 C10 50.70(19) . . . . ?
C2 C1 C6 C5 -1.6(2) . . . . ?
C20 C21 C22 C17 0.9(2) . . . . ?
C11 C10 C16 C17 -123.34(15) . . . . ?
C11 C10 C9 C8 -172.88(14) . . . . ?
C11 C10 C9 C14 2.3(2) . . . . ?
C11 C12 C13 C14 2.8(2) . . . . ?
C3 C4 C5 C6 0.7(2) . . . . ?
C3 C2 C1 N1 -178.84(14) . . . . ?
C3 C2 C1 C6 1.3(2) . . . . ?
C13 C14 C9 C8 172.70(14) . . . . ?
C13 C14 C9 C10 -2.5(2) . . . . ?
C13 C12 C11 C10 -3.0(2) . . . . ?
C21 C20 C19 C18 -1.0(2) . . . . ?
C5 C4 C3 C2 -1.0(2) . . . . ?
C1 N1 C18 C19 -169.73(14) . . . . ?
C1 N1 C18 C17 11.9(2) . . . . ?
C1 C2 C3 C4 0.0(2) . . . . ?
C19 C18 C17 C16 -179.93(14) . . . . ?
C19 C18 C17 C22 -0.6(2) . . . . ?
C19 C20 C21 C22 -0.1(2) . . . . ?
C17 C18 C19 C20 1.3(2) . . . . ?
C9 C8 C2 C3 60.51(18) . . . . ?
C9 C8 C2 C1 -113.27(16) . . . . ?
C9 C14 C13 C12 0.0(2) . . . . ?
C9 C10 C16 C17 57.28(19) . . . . ?
C9 C10 C11 C12 0.5(2) . . . . ?
C15 O2 C12 C11 -171.61(14) . . . . ?
C15 O2 C12 C13 9.0(2) . . . . ?
C23 O3 C20 C21 175.05(16) . . . . ?
C23 O3 C20 C19 -3.9(2) . . . . ?
C7 O1 C4 C3 -174.78(14) . . . . ?
C7 O1 C4 C5 5.8(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 3.767
_oxdiff_exptl_absorpt_empirical_full_min 0.782
