# Supplementary Information (SI) for Organic & Biomolecular 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. 
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data_cu_d8v23455_0m
_database_code_depnum_ccdc_archive 'CCDC 2368262'
loop_
_audit_author_name
_audit_author_address
yangeone
;Changzhou University
China
;
_audit_update_record             
;
2024-07-05 deposited with the CCDC.	2025-04-17 downloaded from the CCDC.
;
_audit_creation_date             2023-08-23
_audit_creation_method           
; 
Olex2 1.2 
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) 
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
; 
 ? 
;
_chemical_formula_moiety         'C24 H29 N O2'
_chemical_formula_sum            'C24 H29 N O2'
_chemical_formula_weight         363.48
_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      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   31.5114(3)
_cell_length_b                   31.5114(3)
_cell_length_c                   9.2754(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9210.2(3)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    6858
_cell_measurement_temperature    293
_cell_measurement_theta_max      116.174
_cell_measurement_theta_min      5.659
_shelx_estimated_absorpt_T_max   0.946
_shelx_estimated_absorpt_T_min   0.922
_exptl_absorpt_coefficient_mu    0.514
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_correction_T_min  0.3813
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.049
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3136
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_exptl_special_details           
; 
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1971
_diffrn_reflns_av_unetI/netI     0.0677
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            51855
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.112
_diffrn_reflns_theta_min         2.804
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2531
_reflns_number_total             4338
_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 Structure factors included contributions from the .fab file. 
  
 _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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.138
_refine_diff_density_min         -0.183
_refine_diff_density_rms         0.037
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.167
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     249
_refine_ls_number_reflns         4338
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1206
_refine_ls_R_factor_gt           0.0743
_refine_ls_restrained_S_all      1.167
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1870
_refine_ls_wR_factor_ref         0.2147
_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: 
 C19(H19) 
2.b Secondary CH2 refined with riding coordinates: 
 C20(H20A,H20B), C22(H22A,H22B) 
2.c Aromatic/amide H refined with riding coordinates: 
 C2(H2), C3(H3), C4(H4), C5(H5), C10(H10), C11(H11), C12(H12), C13(H13), 
 C14(H14) 
2.d Idealised Me refined as rotating group: 
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C23(H23A,H23B, 
 H23C), C24(H24A,H24B,H24C) 
;
_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
O1 O 0.34418(5) 0.75160(7) 0.4800(2) 0.0808(6) Uani 1 1 d . . . . .
O2 O 0.40191(5) 0.74948(6) 0.63404(18) 0.0684(5) Uani 1 1 d . . . . .
N1 N 0.30388(6) 0.68949(6) 0.9000(2) 0.0612(6) Uani 1 1 d . . . . .
C1 C 0.31517(8) 0.65820(8) 0.7997(3) 0.0641(7) Uani 1 1 d . . . . .
C2 C 0.30950(10) 0.61423(9) 0.8009(4) 0.0849(9) Uani 1 1 d . . . . .
H2 H 0.2960 0.6008 0.8775 0.102 Uiso 1 1 calc R . . . .
C3 C 0.32456(12) 0.59147(10) 0.6857(5) 0.1036(11) Uani 1 1 d . . . . .
H3 H 0.3207 0.5622 0.6851 0.124 Uiso 1 1 calc R . . . .
C4 C 0.34499(11) 0.60993(11) 0.5716(4) 0.0973(10) Uani 1 1 d . . . . .
H4 H 0.3551 0.5932 0.4964 0.117 Uiso 1 1 calc R . . . .
C5 C 0.35051(9) 0.65313(10) 0.5682(3) 0.0792(8) Uani 1 1 d . . . . .
H5 H 0.3639 0.6659 0.4900 0.095 Uiso 1 1 calc R . . . .
C6 C 0.33597(8) 0.67771(8) 0.6827(3) 0.0616(7) Uani 1 1 d . . . . .
C7 C 0.33692(8) 0.72192(8) 0.7130(3) 0.0599(6) Uani 1 1 d . . . . .
C8 C 0.31781(7) 0.72852(7) 0.8436(3) 0.0560(6) Uani 1 1 d . . . . .
C9 C 0.31281(8) 0.77092(8) 0.9092(2) 0.0572(6) Uani 1 1 d . . . . .
C10 C 0.34821(9) 0.79134(9) 0.9649(3) 0.0727(8) Uani 1 1 d . . . . .
H10 H 0.3743 0.7775 0.9654 0.087 Uiso 1 1 calc R . . . .
C11 C 0.34511(12) 0.83175(10) 1.0193(4) 0.0926(10) Uani 1 1 d . . . . .
H11 H 0.3690 0.8451 1.0564 0.111 Uiso 1 1 calc R . . . .
C12 C 0.30692(12) 0.85240(10) 1.0190(3) 0.0885(10) Uani 1 1 d . . . . .
H12 H 0.3048 0.8795 1.0580 0.106 Uiso 1 1 calc R . . . .
C13 C 0.27198(11) 0.83343(10) 0.9618(3) 0.0898(10) Uani 1 1 d . . . . .
H13 H 0.2461 0.8477 0.9601 0.108 Uiso 1 1 calc R . . . .
C14 C 0.27508(9) 0.79301(9) 0.9065(3) 0.0779(8) Uani 1 1 d . . . . .
H14 H 0.2512 0.7803 0.8665 0.093 Uiso 1 1 calc R . . . .
C15 C 0.28496(9) 0.67944(9) 1.0441(3) 0.0706(8) Uani 1 1 d . . . . .
C16 C 0.27755(17) 0.71797(12) 1.1355(4) 0.1409(18) Uani 1 1 d . . . . .
H16A H 0.3041 0.7320 1.1532 0.211 Uiso 1 1 calc GR . . . .
H16B H 0.2651 0.7096 1.2255 0.211 Uiso 1 1 calc GR . . . .
H16C H 0.2587 0.7370 1.0862 0.211 Uiso 1 1 calc GR . . . .
C17 C 0.24151(11) 0.65946(13) 1.0193(4) 0.1166(13) Uani 1 1 d . . . . .
H17A H 0.2245 0.6781 0.9614 0.175 Uiso 1 1 calc GR . . . .
H17B H 0.2278 0.6549 1.1104 0.175 Uiso 1 1 calc GR . . . .
H17C H 0.2449 0.6328 0.9704 0.175 Uiso 1 1 calc GR . . . .
C18 C 0.31490(12) 0.65008(14) 1.1241(4) 0.1222(14) Uani 1 1 d . . . . .
H18A H 0.3210 0.6258 1.0653 0.183 Uiso 1 1 calc GR . . . .
H18B H 0.3019 0.6410 1.2124 0.183 Uiso 1 1 calc GR . . . .
H18C H 0.3408 0.6649 1.1454 0.183 Uiso 1 1 calc GR . . . .
C19 C 0.35766(8) 0.75500(8) 0.6234(3) 0.0612(6) Uani 1 1 d . . . . .
H19 H 0.3500 0.7831 0.6606 0.073 Uiso 1 1 calc R . . . .
C20 C 0.36394(9) 0.78326(11) 0.3923(3) 0.0860(9) Uani 1 1 d . . . . .
H20A H 0.3558 0.8112 0.4267 0.103 Uiso 1 1 calc R . . . .
H20B H 0.3540 0.7804 0.2938 0.103 Uiso 1 1 calc R . . . .
C21 C 0.41213(8) 0.77940(9) 0.3951(3) 0.0685(7) Uani 1 1 d . . . . .
C22 C 0.42433(9) 0.78060(9) 0.5513(3) 0.0730(8) Uani 1 1 d . . . . .
H22A H 0.4546 0.7756 0.5601 0.088 Uiso 1 1 calc R . . . .
H22B H 0.4183 0.8086 0.5899 0.088 Uiso 1 1 calc R . . . .
C23 C 0.42639(13) 0.73800(12) 0.3262(5) 0.1250(15) Uani 1 1 d . . . . .
H23A H 0.4568 0.7374 0.3213 0.188 Uiso 1 1 calc GR . . . .
H23B H 0.4148 0.7359 0.2307 0.188 Uiso 1 1 calc GR . . . .
H23C H 0.4165 0.7146 0.3832 0.188 Uiso 1 1 calc GR . . . .
C24 C 0.43210(10) 0.81731(11) 0.3172(3) 0.0927(10) Uani 1 1 d . . . . .
H24A H 0.4225 0.8432 0.3611 0.139 Uiso 1 1 calc GR . . . .
H24B H 0.4238 0.8170 0.2176 0.139 Uiso 1 1 calc GR . . . .
H24C H 0.4624 0.8156 0.3240 0.139 Uiso 1 1 calc GR . . . .


_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 C19 1.400(3) . ?
O1 C20 1.430(3) . ?
O2 C19 1.409(3) . ?
O2 C22 1.432(3) . ?
N1 C1 1.402(3) . ?
N1 C8 1.407(3) . ?
N1 C15 1.497(3) . ?
C1 C2 1.397(4) . ?
C1 C6 1.408(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.372(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.369(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.373(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.392(3) . ?
C6 C7 1.421(3) . ?
C7 C8 1.369(3) . ?
C7 C19 1.485(3) . ?
C8 C9 1.477(3) . ?
C9 C10 1.388(3) . ?
C9 C14 1.378(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.373(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.368(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.360(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.377(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.499(4) . ?
C15 C17 1.524(4) . ?
C15 C18 1.516(4) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19 0.9800 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.524(4) . ?
C21 C22 1.500(4) . ?
C21 C23 1.521(4) . ?
C21 C24 1.531(4) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?

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
C19 O1 C20 110.8(2) . . ?
C19 O2 C22 111.51(19) . . ?
C1 N1 C8 106.77(19) . . ?
C1 N1 C15 123.0(2) . . ?
C8 N1 C15 129.9(2) . . ?
N1 C1 C6 108.8(2) . . ?
C2 C1 N1 131.3(3) . . ?
C2 C1 C6 119.9(2) . . ?
C1 C2 H2 121.1 . . ?
C3 C2 C1 117.9(3) . . ?
C3 C2 H2 121.1 . . ?
C2 C3 H3 118.6 . . ?
C4 C3 C2 122.9(3) . . ?
C4 C3 H3 118.6 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 119.9(3) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 120.2 . . ?
C4 C5 C6 119.5(3) . . ?
C6 C5 H5 120.2 . . ?
C1 C6 C7 106.6(2) . . ?
C5 C6 C1 119.9(3) . . ?
C5 C6 C7 133.5(3) . . ?
C6 C7 C19 126.0(2) . . ?
C8 C7 C6 108.3(2) . . ?
C8 C7 C19 125.6(2) . . ?
N1 C8 C9 127.2(2) . . ?
C7 C8 N1 109.5(2) . . ?
C7 C8 C9 123.3(2) . . ?
C10 C9 C8 119.2(2) . . ?
C14 C9 C8 122.8(2) . . ?
C14 C9 C10 117.8(2) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 C9 120.6(3) . . ?
C11 C10 H10 119.7 . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.2(3) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.2(3) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 120.2 . . ?
C12 C13 C14 119.6(3) . . ?
C14 C13 H13 120.2 . . ?
C9 C14 H14 119.3 . . ?
C13 C14 C9 121.5(3) . . ?
C13 C14 H14 119.3 . . ?
N1 C15 C16 113.3(2) . . ?
N1 C15 C17 108.1(2) . . ?
N1 C15 C18 108.6(2) . . ?
C16 C15 C17 106.3(3) . . ?
C16 C15 C18 108.3(3) . . ?
C18 C15 C17 112.4(3) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O1 C19 O2 110.9(2) . . ?
O1 C19 C7 110.1(2) . . ?
O1 C19 H19 109.2 . . ?
O2 C19 C7 108.1(2) . . ?
O2 C19 H19 109.2 . . ?
C7 C19 H19 109.2 . . ?
O1 C20 H20A 109.3 . . ?
O1 C20 H20B 109.3 . . ?
O1 C20 C21 111.6(2) . . ?
H20A C20 H20B 108.0 . . ?
C21 C20 H20A 109.3 . . ?
C21 C20 H20B 109.3 . . ?
C20 C21 C24 109.8(2) . . ?
C22 C21 C20 105.6(2) . . ?
C22 C21 C23 110.6(3) . . ?
C22 C21 C24 109.3(2) . . ?
C23 C21 C20 110.9(3) . . ?
C23 C21 C24 110.5(3) . . ?
O2 C22 C21 112.0(2) . . ?
O2 C22 H22A 109.2 . . ?
O2 C22 H22B 109.2 . . ?
C21 C22 H22A 109.2 . . ?
C21 C22 H22B 109.2 . . ?
H22A C22 H22B 107.9 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.250 0.625 7.3 0.0 ?
2 0.000 0.750 0.375 7.3 0.0 ?
3 0.250 0.000 -0.366 322.1 66.3 ?
4 0.250 0.500 -0.368 322.1 66.3 ?
5 0.500 0.250 0.875 7.3 0.0 ?
6 0.500 0.750 0.125 7.3 0.0 ?
7 0.750 0.000 -0.867 322.1 66.3 ?
8 0.750 0.500 -0.859 322.1 66.3 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_1_a
_database_code_depnum_ccdc_archive 'CCDC 2368365'
loop_
_audit_author_name
_audit_author_address
yangetwo
;Changzhou University
China
;
_audit_update_record             
;
2024-07-05 deposited with the CCDC.	2025-04-17 downloaded from the CCDC.
;
_audit_creation_date             2024-01-18
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6403)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H28 N2 O2'
_chemical_formula_sum            'C25 H28 N2 O2'
_chemical_formula_weight         388.49
_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 0.0033 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'

_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                   9.734
_cell_length_b                   10.474(4)
_cell_length_c                   11.936(4)
_cell_angle_alpha                78.427(5)
_cell_angle_beta                 66.163(9)
_cell_angle_gamma                81.294(9)
_cell_volume                     1087.2(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1707
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      19.91
_cell_measurement_theta_min      2.75
_shelx_estimated_absorpt_T_max   0.987
_shelx_estimated_absorpt_T_min   0.984
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6424
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0771 before and 0.0668 after correction.
The Ratio of minimum to maximum transmission is 0.8621.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.187
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             416
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_av_unetI/netI     0.1841
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_number            3842
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.119
_diffrn_reflns_theta_max         25.119
_diffrn_reflns_theta_min         2.295
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1684
_reflns_number_total             3842
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.286
_refine_diff_density_min         -0.311
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     267
_refine_ls_number_reflns         3842
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2168
_refine_ls_R_factor_gt           0.1043
_refine_ls_restrained_S_all      1.044
_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)+(0.1611P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2641
_refine_ls_wR_factor_ref         0.3097
_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:
 C20(H20)
2.b Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C23(H23A,H23B)
2.c Aromatic/amide H refined with riding coordinates:
 C9(H9), C11(H11), C12(H12), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19)
2.d Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C24(H24A,H24B,H24C),
 C25(H25A,H25B,H25C)
;
_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
C1 C 0.1219(6) 0.4633(5) 0.7566(4) 0.0587(14) Uani 1 1 d . . . . .
C2 C -0.0445(6) 0.4406(6) 0.8217(5) 0.0774(17) Uani 1 1 d . . . . .
H2A H -0.0559 0.3484 0.8460 0.116 Uiso 1 1 calc R U . . .
H2B H -0.0947 0.4757 0.7662 0.116 Uiso 1 1 calc R U . . .
H2C H -0.0881 0.4831 0.8938 0.116 Uiso 1 1 calc R U . . .
C3 C 0.2080(6) 0.4061(6) 0.8409(5) 0.0740(16) Uani 1 1 d . . . . .
H3A H 0.1666 0.4466 0.9142 0.111 Uiso 1 1 calc R U . . .
H3B H 0.3125 0.4222 0.7974 0.111 Uiso 1 1 calc R U . . .
H3C H 0.1988 0.3136 0.8637 0.111 Uiso 1 1 calc R U . . .
C4 C 0.1381(7) 0.6089(5) 0.7240(5) 0.0835(18) Uani 1 1 d . . . . .
H4A H 0.0913 0.6463 0.6665 0.125 Uiso 1 1 calc R U . . .
H4B H 0.2430 0.6245 0.6869 0.125 Uiso 1 1 calc R U . . .
H4C H 0.0902 0.6485 0.7978 0.125 Uiso 1 1 calc R U . . .
C5 C 0.2506(5) 0.4431(4) 0.5189(4) 0.0492(12) Uani 1 1 d . . . . .
C6 C 0.3050(5) 0.3420(4) 0.4515(4) 0.0506(12) Uani 1 1 d . . . . .
C7 C 0.2732(5) 0.2231(5) 0.5365(4) 0.0526(13) Uani 1 1 d . . . . .
C8 C 0.1968(5) 0.2571(4) 0.6554(4) 0.0508(12) Uani 1 1 d . . . . .
C9 C 0.1382(6) 0.1622(5) 0.7585(5) 0.0599(14) Uani 1 1 d . . . . .
H9 H 0.0872 0.1844 0.8375 0.072 Uiso 1 1 calc R U . . .
C10 C 0.1585(6) 0.0341(5) 0.7390(5) 0.0639(14) Uani 1 1 d . . . . .
C11 C 0.2425(7) -0.0027(5) 0.6226(5) 0.0719(16) Uani 1 1 d . . . . .
H11 H 0.2607 -0.0906 0.6139 0.086 Uiso 1 1 calc R U . . .
C12 C 0.2976(6) 0.0905(5) 0.5220(5) 0.0660(15) Uani 1 1 d . . . . .
H12 H 0.3512 0.0666 0.4439 0.079 Uiso 1 1 calc R U . . .
C13 C 0.0890(8) -0.0636(6) 0.8418(6) 0.0785(18) Uani 1 1 d . . . . .
C14 C 0.2530(5) 0.5840(4) 0.4639(4) 0.0504(12) Uani 1 1 d . . . . .
C15 C 0.1269(6) 0.6541(5) 0.4523(5) 0.0680(15) Uani 1 1 d . . . . .
H15 H 0.0380 0.6133 0.4800 0.082 Uiso 1 1 calc R U . . .
C16 C 0.1304(7) 0.7839(5) 0.4002(6) 0.0747(17) Uani 1 1 d . . . . .
H16 H 0.0437 0.8307 0.3944 0.090 Uiso 1 1 calc R U . . .
C17 C 0.2604(7) 0.8436(5) 0.3572(5) 0.0683(15) Uani 1 1 d . . . . .
H17 H 0.2627 0.9311 0.3212 0.082 Uiso 1 1 calc R U . . .
C18 C 0.3875(7) 0.7766(5) 0.3665(5) 0.0697(16) Uani 1 1 d . . . . .
H18 H 0.4760 0.8182 0.3376 0.084 Uiso 1 1 calc R U . . .
C19 C 0.3843(6) 0.6455(5) 0.4194(5) 0.0633(14) Uani 1 1 d . . . . .
H19 H 0.4714 0.5991 0.4247 0.076 Uiso 1 1 calc R U . . .
C20 C 0.3723(6) 0.3524(5) 0.3139(4) 0.0557(13) Uani 1 1 d . . . . .
H20 H 0.3666 0.4445 0.2770 0.067 Uiso 1 1 calc R U . . .
C21 C 0.3426(6) 0.2892(6) 0.1479(5) 0.0697(15) Uani 1 1 d . . . . .
H21A H 0.3314 0.3793 0.1105 0.084 Uiso 1 1 calc R U . . .
H21B H 0.2834 0.2381 0.1271 0.084 Uiso 1 1 calc R U . . .
C22 C 0.5069(6) 0.2389(5) 0.0947(4) 0.0587(14) Uani 1 1 d . . . . .
C23 C 0.5901(6) 0.3137(5) 0.1409(5) 0.0661(15) Uani 1 1 d . . . . .
H23A H 0.6947 0.2794 0.1154 0.079 Uiso 1 1 calc R U . . .
H23B H 0.5875 0.4051 0.1043 0.079 Uiso 1 1 calc R U . . .
C24 C 0.5661(7) 0.2683(6) -0.0469(5) 0.0858(19) Uani 1 1 d . . . . .
H24A H 0.5105 0.2237 -0.0759 0.129 Uiso 1 1 calc R U . . .
H24B H 0.6709 0.2387 -0.0811 0.129 Uiso 1 1 calc R U . . .
H24C H 0.5539 0.3607 -0.0727 0.129 Uiso 1 1 calc R U . . .
C25 C 0.5288(8) 0.0921(5) 0.1350(5) 0.0875(19) Uani 1 1 d . . . . .
H25A H 0.4983 0.0741 0.2235 0.131 Uiso 1 1 calc R U . . .
H25B H 0.6331 0.0629 0.0962 0.131 Uiso 1 1 calc R U . . .
H25C H 0.4688 0.0470 0.1109 0.131 Uiso 1 1 calc R U . . .
N1 N 0.0341(7) -0.1427(5) 0.9232(5) 0.1016(19) Uani 1 1 d . . . . .
N2 N 0.1866(4) 0.3938(3) 0.6449(3) 0.0513(10) Uani 1 1 d . . . . .
O1 O 0.2864(4) 0.2819(3) 0.2792(3) 0.0670(10) Uani 1 1 d . . . . .
O2 O 0.5229(4) 0.3030(3) 0.2737(3) 0.0610(10) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.520(7) . ?
C1 C3 1.537(7) . ?
C1 C4 1.512(7) . ?
C1 N2 1.509(6) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 C6 1.371(6) . ?
C5 C14 1.489(6) . ?
C5 N2 1.394(5) . ?
C6 C7 1.425(6) . ?
C6 C20 1.490(6) . ?
C7 C8 1.402(6) . ?
C7 C12 1.407(6) . ?
C8 C9 1.393(6) . ?
C8 N2 1.403(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.379(7) . ?
C10 C11 1.396(7) . ?
C10 C13 1.430(8) . ?
C11 H11 0.9300 . ?
C11 C12 1.360(7) . ?
C12 H12 0.9300 . ?
C13 N1 1.144(7) . ?
C14 C15 1.374(7) . ?
C14 C19 1.376(7) . ?
C15 H15 0.9300 . ?
C15 C16 1.376(7) . ?
C16 H16 0.9300 . ?
C16 C17 1.358(7) . ?
C17 H17 0.9300 . ?
C17 C18 1.361(7) . ?
C18 H18 0.9300 . ?
C18 C19 1.390(7) . ?
C19 H19 0.9300 . ?
C20 H20 0.9800 . ?
C20 O1 1.417(6) . ?
C20 O2 1.395(6) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.515(7) . ?
C21 O1 1.426(6) . ?
C22 C23 1.517(7) . ?
C22 C24 1.530(7) . ?
C22 C25 1.526(7) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 O2 1.437(6) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?

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
C2 C1 C3 111.5(4) . . ?
C4 C1 C2 108.8(4) . . ?
C4 C1 C3 107.7(4) . . ?
N2 C1 C2 107.9(4) . . ?
N2 C1 C3 107.8(4) . . ?
N2 C1 C4 113.2(4) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 C14 124.4(4) . . ?
C6 C5 N2 109.7(4) . . ?
N2 C5 C14 125.8(4) . . ?
C5 C6 C7 107.6(4) . . ?
C5 C6 C20 126.8(4) . . ?
C7 C6 C20 125.3(4) . . ?
C8 C7 C6 107.0(4) . . ?
C8 C7 C12 119.4(5) . . ?
C12 C7 C6 133.5(4) . . ?
C7 C8 N2 108.3(4) . . ?
C9 C8 C7 121.0(4) . . ?
C9 C8 N2 130.6(4) . . ?
C8 C9 H9 121.2 . . ?
C10 C9 C8 117.6(5) . . ?
C10 C9 H9 121.2 . . ?
C9 C10 C11 122.3(5) . . ?
C9 C10 C13 118.5(5) . . ?
C11 C10 C13 119.2(5) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 C10 119.8(5) . . ?
C12 C11 H11 120.1 . . ?
C7 C12 H12 120.1 . . ?
C11 C12 C7 119.8(5) . . ?
C11 C12 H12 120.1 . . ?
N1 C13 C10 179.3(7) . . ?
C15 C14 C5 121.3(4) . . ?
C15 C14 C19 118.5(5) . . ?
C19 C14 C5 120.2(4) . . ?
C14 C15 H15 119.5 . . ?
C14 C15 C16 121.0(5) . . ?
C16 C15 H15 119.5 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 119.9(5) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 119.7 . . ?
C16 C17 C18 120.5(5) . . ?
C18 C17 H17 119.7 . . ?
C17 C18 H18 120.2 . . ?
C17 C18 C19 119.7(5) . . ?
C19 C18 H18 120.2 . . ?
C14 C19 C18 120.4(5) . . ?
C14 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C6 C20 H20 109.2 . . ?
O1 C20 C6 107.8(4) . . ?
O1 C20 H20 109.2 . . ?
O2 C20 C6 110.4(4) . . ?
O2 C20 H20 109.2 . . ?
O2 C20 O1 111.1(4) . . ?
H21A C21 H21B 107.9 . . ?
C22 C21 H21A 109.2 . . ?
C22 C21 H21B 109.2 . . ?
O1 C21 H21A 109.2 . . ?
O1 C21 H21B 109.2 . . ?
O1 C21 C22 112.0(4) . . ?
C21 C22 C23 106.4(4) . . ?
C21 C22 C24 109.1(4) . . ?
C21 C22 C25 111.7(5) . . ?
C23 C22 C24 109.5(4) . . ?
C23 C22 C25 110.7(5) . . ?
C25 C22 C24 109.3(4) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 108.1 . . ?
O2 C23 C22 110.8(4) . . ?
O2 C23 H23A 109.5 . . ?
O2 C23 H23B 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C5 N2 C1 130.4(4) . . ?
C5 N2 C8 107.2(4) . . ?
C8 N2 C1 122.3(4) . . ?
C20 O1 C21 111.1(4) . . ?
C20 O2 C23 111.1(4) . . ?

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
C2 C1 N2 C5 116.9(5) . . . . ?
C2 C1 N2 C8 -66.0(6) . . . . ?
C3 C1 N2 C5 -122.6(5) . . . . ?
C3 C1 N2 C8 54.5(6) . . . . ?
C4 C1 N2 C5 -3.5(7) . . . . ?
C4 C1 N2 C8 173.5(4) . . . . ?
C5 C6 C7 C8 0.9(5) . . . . ?
C5 C6 C7 C12 177.9(5) . . . . ?
C5 C6 C20 O1 -122.0(5) . . . . ?
C5 C6 C20 O2 116.5(5) . . . . ?
C5 C14 C15 C16 -179.3(5) . . . . ?
C5 C14 C19 C18 179.2(4) . . . . ?
C6 C5 C14 C15 99.9(6) . . . . ?
C6 C5 C14 C19 -77.8(6) . . . . ?
C6 C5 N2 C1 175.2(4) . . . . ?
C6 C5 N2 C8 -2.2(5) . . . . ?
C6 C7 C8 C9 174.3(4) . . . . ?
C6 C7 C8 N2 -2.2(5) . . . . ?
C6 C7 C12 C11 -174.6(5) . . . . ?
C6 C20 O1 C21 179.0(4) . . . . ?
C6 C20 O2 C23 -179.3(4) . . . . ?
C7 C6 C20 O1 51.9(6) . . . . ?
C7 C6 C20 O2 -69.7(6) . . . . ?
C7 C8 C9 C10 0.1(7) . . . . ?
C7 C8 N2 C1 -174.9(4) . . . . ?
C7 C8 N2 C5 2.7(5) . . . . ?
C8 C7 C12 C11 2.2(8) . . . . ?
C8 C9 C10 C11 4.0(8) . . . . ?
C8 C9 C10 C13 -175.0(5) . . . . ?
C9 C8 N2 C1 9.0(8) . . . . ?
C9 C8 N2 C5 -173.4(5) . . . . ?
C9 C10 C11 C12 -5.1(9) . . . . ?
C10 C11 C12 C7 1.8(8) . . . . ?
C12 C7 C8 C9 -3.2(7) . . . . ?
C12 C7 C8 N2 -179.8(4) . . . . ?
C13 C10 C11 C12 174.0(5) . . . . ?
C14 C5 C6 C7 -176.0(4) . . . . ?
C14 C5 C6 C20 -1.3(8) . . . . ?
C14 C5 N2 C1 -8.0(7) . . . . ?
C14 C5 N2 C8 174.6(4) . . . . ?
C14 C15 C16 C17 1.3(9) . . . . ?
C15 C14 C19 C18 1.4(7) . . . . ?
C15 C16 C17 C18 -0.8(9) . . . . ?
C16 C17 C18 C19 0.6(8) . . . . ?
C17 C18 C19 C14 -0.9(8) . . . . ?
C19 C14 C15 C16 -1.6(8) . . . . ?
C20 C6 C7 C8 -174.0(4) . . . . ?
C20 C6 C7 C12 3.1(9) . . . . ?
C21 C22 C23 O2 54.0(5) . . . . ?
C22 C21 O1 C20 57.3(6) . . . . ?
C22 C23 O2 C20 -59.6(5) . . . . ?
C24 C22 C23 O2 171.8(4) . . . . ?
C25 C22 C23 O2 -67.6(5) . . . . ?
N2 C5 C6 C7 0.8(5) . . . . ?
N2 C5 C6 C20 175.6(4) . . . . ?
N2 C5 C14 C15 -76.5(6) . . . . ?
N2 C5 C14 C19 105.8(6) . . . . ?
N2 C8 C9 C10 175.8(5) . . . . ?
O1 C20 O2 C23 61.2(5) . . . . ?
O1 C21 C22 C23 -53.5(6) . . . . ?
O1 C21 C22 C24 -171.6(4) . . . . ?
O1 C21 C22 C25 67.4(6) . . . . ?
O2 C20 O1 C21 -59.9(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
