# Supplementary Information (SI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound
_database_code_depnum_ccdc_archive 'CCDC 2421695'
loop_
_audit_author_name
_audit_author_address
'Jeremy Forte'
;Sorbonne Universite, CNRS
France
;
_audit_update_record             
;
2025-02-05 deposited with the CCDC.	2025-03-18 downloaded from the CCDC.
;
_audit_creation_date             2025-02-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H31 N2 O2'
_chemical_formula_sum            'C25 H31 N2 O2'
_chemical_formula_weight         391.52
_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      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                   17.5972(6)
_cell_length_b                   11.7114(4)
_cell_length_c                   10.8619(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.893(2)
_cell_angle_gamma                90
_cell_volume                     2237.28(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7330
_cell_measurement_temperature    199.99
_cell_measurement_theta_max      64.588
_cell_measurement_theta_min      4.536
_shelx_estimated_absorpt_T_max   0.903
_shelx_estimated_absorpt_T_min   0.888
_exptl_absorpt_coefficient_mu    0.576
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.6775
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0635 before and 0.0550 after correction.
The Ratio of minimum to maximum transmission is 0.9000.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.162
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             844
_exptl_crystal_size_max          0.211
_exptl_crystal_size_mid          0.205
_exptl_crystal_size_min          0.181
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_av_unetI/netI     0.0250
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            33675
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        66.710
_diffrn_reflns_theta_max         66.710
_diffrn_reflns_theta_min         4.536
_diffrn_ambient_temperature      199.99
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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                   micro-focus
_diffrn_source_current           0.65
_diffrn_source_power             0.02925
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3113
_reflns_number_total             3937
_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       'Bruker APEX3'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.434
_refine_diff_density_min         -0.453
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         3937
_refine_ls_number_restraints     120
_refine_ls_R_factor_all          0.0765
_refine_ls_R_factor_gt           0.0605
_refine_ls_restrained_S_all      1.057
_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)+(0.0513P)²+1.9791P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1437
_refine_ls_wR_factor_ref         0.1524
_refine_special_details          
;
The phenyl group is disordered over 2 positions with an occupancy rate of 65/35.
Restraint commands are applied on them to have correct ADPs parameters and bond lengths.
;
_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 0.65738(10) 0.33396(14) 0.46921(16) 0.0481(5) Uani 1 1 d . . . . .
O2 O 0.72140(11) 0.70967(14) 0.51975(16) 0.0498(5) Uani 1 1 d . . . . .
N1 N 0.68961(11) 0.52596(15) 0.46187(17) 0.0350(4) Uani 1 1 d . . . . .
N2 N 0.65834(11) 0.54836(18) 0.24685(19) 0.0447(5) Uani 1 1 d . . . . .
H2 H 0.676732 0.549939 0.172501 0.054 Uiso 1 1 calc R U . . .
C1 C 0.67238(13) 0.42231(18) 0.5214(2) 0.0354(5) Uani 1 1 d . . . . .
C2 C 0.67626(12) 0.44767(18) 0.6552(2) 0.0341(5) Uani 1 1 d . . . . .
C3 C 0.66542(13) 0.3780(2) 0.7551(2) 0.0400(6) Uani 1 1 d . . . . .
H3 H 0.653684 0.299332 0.744720 0.048 Uiso 1 1 calc R U . . .
C4 C 0.67222(14) 0.4266(2) 0.8716(2) 0.0447(6) Uani 1 1 d . . . . .
H4 H 0.665152 0.380255 0.942154 0.054 Uiso 1 1 calc R U . . .
C5 C 0.68906(14) 0.5409(2) 0.8867(2) 0.0455(6) Uani 1 1 d . . . . .
H5 H 0.693099 0.572158 0.967412 0.055 Uiso 1 1 calc R U . . .
C6 C 0.70020(14) 0.6110(2) 0.7857(2) 0.0424(6) Uani 1 1 d . . . . .
H6 H 0.711766 0.689793 0.795778 0.051 Uiso 1 1 calc R U . . .
C7 C 0.69391(13) 0.56249(19) 0.6708(2) 0.0360(5) Uani 1 1 d . . . . .
C8 C 0.70416(13) 0.61308(19) 0.5475(2) 0.0374(5) Uani 1 1 d . . . . .
C9 C 0.70656(13) 0.53787(19) 0.3321(2) 0.0353(5) Uani 1 1 d . . . . .
C10 C 0.57451(14) 0.5586(2) 0.2512(2) 0.0477(6) Uani 1 1 d . . . . .
C11 C 0.55143(16) 0.6353(3) 0.1432(3) 0.0653(9) Uani 1 1 d . . . . .
H11A H 0.574576 0.710759 0.154905 0.098 Uiso 1 1 calc R U . . .
H11B H 0.495954 0.642890 0.138610 0.098 Uiso 1 1 calc R U . . .
H11C H 0.568906 0.601491 0.066607 0.098 Uiso 1 1 calc R U . . .
C12 C 0.54183(19) 0.4401(3) 0.2326(4) 0.0792(10) Uani 1 1 d . . . . .
H12A H 0.560765 0.407319 0.156467 0.119 Uiso 1 1 calc R U . . .
H12B H 0.486216 0.444589 0.226787 0.119 Uiso 1 1 calc R U . . .
H12C H 0.557347 0.391575 0.302533 0.119 Uiso 1 1 calc R U . . .
C13 C 0.54541(16) 0.6132(3) 0.3683(3) 0.0691(9) Uani 1 1 d . . . . .
H13A H 0.551216 0.559205 0.436863 0.104 Uiso 1 1 calc R U . . .
H13B H 0.491590 0.633000 0.355856 0.104 Uiso 1 1 calc R U . . .
H13C H 0.574748 0.682499 0.387296 0.104 Uiso 1 1 calc R U . . .
C14 C 0.79213(14) 0.5395(2) 0.3143(2) 0.0454(6) Uani 1 1 d . . . . .
H14 H 0.812166 0.605482 0.364080 0.054 Uiso 1 1 calc R U . . .
C15 C 0.81266(15) 0.5637(2) 0.1834(2) 0.0490(6) Uani 1 1 d . . . . .
H15A H 0.774961 0.618766 0.148840 0.059 Uiso 1 1 calc R U . . .
H15B H 0.806211 0.491882 0.136218 0.059 Uiso 1 1 calc R U . . .
C16 C 0.89174(14) 0.6105(2) 0.1584(2) 0.0469(6) Uani 1 1 d . . . . .
C17 C 0.89490(19) 0.6216(3) 0.0186(3) 0.0702(9) Uani 1 1 d . . . . .
H17A H 0.889341 0.545924 -0.019193 0.105 Uiso 1 1 calc R U . . .
H17B H 0.943836 0.654665 -0.003044 0.105 Uiso 1 1 calc R U . . .
H17C H 0.853547 0.671251 -0.011694 0.105 Uiso 1 1 calc R U . . .
C18 C 0.9044(2) 0.7275(3) 0.2147(4) 0.0842(11) Uani 1 1 d . . . . .
H18A H 0.861973 0.777681 0.190467 0.126 Uiso 1 1 calc R U . . .
H18B H 0.951969 0.759665 0.185513 0.126 Uiso 1 1 calc R U . . .
H18C H 0.907550 0.720774 0.304694 0.126 Uiso 1 1 calc R U . . .
C19 C 0.95576(15) 0.5311(3) 0.2042(3) 0.0593(8) Uani 1 1 d . . . . .
H19A H 0.957744 0.530243 0.294485 0.089 Uiso 1 1 calc R U . . .
H19B H 1.004375 0.558670 0.174232 0.089 Uiso 1 1 calc R U . . .
H19C H 0.946134 0.453700 0.173269 0.089 Uiso 1 1 calc R U . . .
C20 C 0.82732(13) 0.4332(2) 0.3733(2) 0.0415(6) Uani 1 1 d D U . . .
C21A C 0.8690(6) 0.4312(6) 0.4856(8) 0.0500(17) Uani 0.65 1 d D U P A 1
H21A H 0.877929 0.501149 0.528032 0.060 Uiso 0.65 1 calc R U P A 1
C22A C 0.8981(4) 0.3292(6) 0.5381(7) 0.0561(16) Uani 0.65 1 d . U P A 1
H22A H 0.925494 0.329539 0.614977 0.067 Uiso 0.65 1 calc R U P A 1
C23A C 0.8857(4) 0.2306(6) 0.4749(8) 0.0552(17) Uani 0.65 1 d . U P A 1
H23A H 0.905499 0.161184 0.507955 0.066 Uiso 0.65 1 calc R U P A 1
C24A C 0.8442(4) 0.2281(7) 0.3615(6) 0.0517(15) Uani 0.65 1 d . U P A 1
H24A H 0.835475 0.158460 0.318446 0.062 Uiso 0.65 1 calc R U P A 1
C25A C 0.8170(10) 0.3290(8) 0.3160(15) 0.049(2) Uani 0.65 1 d D U P A 1
H25A H 0.789037 0.327481 0.239634 0.059 Uiso 0.65 1 calc R U P A 1
C21B C 0.8630(12) 0.4673(13) 0.4844(15) 0.055(3) Uani 0.35 1 d D U P A 2
H21B H 0.863911 0.544367 0.511774 0.066 Uiso 0.35 1 calc R U P A 2
C22B C 0.8982(10) 0.3757(12) 0.5535(16) 0.064(3) Uani 0.35 1 d . U P A 2
H22B H 0.925661 0.390038 0.628713 0.077 Uiso 0.35 1 calc R U P A 2
C23B C 0.8912(10) 0.2677(16) 0.5081(14) 0.061(3) Uani 0.35 1 d . U P A 2
H23B H 0.912981 0.208634 0.557685 0.074 Uiso 0.35 1 calc R U P A 2
C24B C 0.8586(9) 0.2362(15) 0.4063(15) 0.061(3) Uani 0.35 1 d . U P A 2
H24B H 0.857632 0.158197 0.382227 0.073 Uiso 0.35 1 calc R U P A 2
C25B C 0.824(2) 0.3222(15) 0.330(3) 0.075(8) Uani 0.35 1 d D U P A 2
H25B H 0.799163 0.303954 0.253566 0.091 Uiso 0.35 1 calc R U P A 2


_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 1.205(3) . ?
O2 C8 1.212(3) . ?
N1 C1 1.413(3) . ?
N1 C8 1.399(3) . ?
N1 C9 1.456(3) . ?
N2 H2 0.8800 . ?
N2 C9 1.242(3) . ?
N2 C10 1.482(3) . ?
C1 C2 1.483(3) . ?
C2 C3 1.376(3) . ?
C2 C7 1.389(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.389(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.380(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.390(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.373(3) . ?
C7 C8 1.481(3) . ?
C9 C14 1.525(3) . ?
C10 C11 1.521(4) . ?
C10 C12 1.514(4) . ?
C10 C13 1.527(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14 1.0000 . ?
C14 C15 1.506(4) . ?
C14 C20 1.523(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.528(4) . ?
C16 C17 1.527(4) . ?
C16 C18 1.514(4) . ?
C16 C19 1.531(4) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21A 1.403(7) . ?
C20 C25A 1.379(8) . ?
C20 C21B 1.401(12) . ?
C20 C25B 1.382(13) . ?
C21A H21A 0.9500 . ?
C21A C22A 1.413(9) . ?
C22A H22A 0.9500 . ?
C22A C23A 1.357(8) . ?
C23A H23A 0.9500 . ?
C23A C24A 1.412(9) . ?
C24A H24A 0.9500 . ?
C24A C25A 1.361(15) . ?
C25A H25A 0.9500 . ?
C21B H21B 0.9500 . ?
C21B C22B 1.439(18) . ?
C22B H22B 0.9500 . ?
C22B C23B 1.361(18) . ?
C23B H23B 0.9500 . ?
C23B C24B 1.283(19) . ?
C24B H24B 0.9500 . ?
C24B C25B 1.43(3) . ?
C25B H25B 0.9500 . ?

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 N1 C9 125.36(18) . . ?
C8 N1 C1 111.10(19) . . ?
C8 N1 C9 122.32(18) . . ?
C9 N2 H2 115.1 . . ?
C9 N2 C10 129.8(2) . . ?
C10 N2 H2 115.1 . . ?
O1 C1 N1 124.7(2) . . ?
O1 C1 C2 129.4(2) . . ?
N1 C1 C2 105.83(18) . . ?
C3 C2 C1 130.6(2) . . ?
C3 C2 C7 121.0(2) . . ?
C7 C2 C1 108.40(19) . . ?
C2 C3 H3 121.1 . . ?
C2 C3 C4 117.8(2) . . ?
C4 C3 H3 121.1 . . ?
C3 C4 H4 119.4 . . ?
C5 C4 C3 121.1(2) . . ?
C5 C4 H4 119.4 . . ?
C4 C5 H5 119.5 . . ?
C4 C5 C6 121.0(2) . . ?
C6 C5 H5 119.5 . . ?
C5 C6 H6 121.2 . . ?
C7 C6 C5 117.6(2) . . ?
C7 C6 H6 121.2 . . ?
C2 C7 C8 108.1(2) . . ?
C6 C7 C2 121.5(2) . . ?
C6 C7 C8 130.4(2) . . ?
O2 C8 N1 123.9(2) . . ?
O2 C8 C7 129.6(2) . . ?
N1 C8 C7 106.52(19) . . ?
N1 C9 C14 111.01(19) . . ?
N2 C9 N1 125.1(2) . . ?
N2 C9 C14 123.9(2) . . ?
N2 C10 C11 105.3(2) . . ?
N2 C10 C12 107.2(2) . . ?
N2 C10 C13 115.0(2) . . ?
C11 C10 C13 107.9(3) . . ?
C12 C10 C11 110.3(3) . . ?
C12 C10 C13 111.0(3) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C9 C14 H14 105.9 . . ?
C15 C14 C9 113.0(2) . . ?
C15 C14 H14 105.9 . . ?
C15 C14 C20 116.4(2) . . ?
C20 C14 C9 109.02(19) . . ?
C20 C14 H14 105.9 . . ?
C14 C15 H15A 107.6 . . ?
C14 C15 H15B 107.6 . . ?
C14 C15 C16 118.9(2) . . ?
H15A C15 H15B 107.0 . . ?
C16 C15 H15A 107.6 . . ?
C16 C15 H15B 107.6 . . ?
C15 C16 C19 112.9(2) . . ?
C17 C16 C15 105.7(2) . . ?
C17 C16 C19 108.9(2) . . ?
C18 C16 C15 112.0(2) . . ?
C18 C16 C17 108.4(3) . . ?
C18 C16 C19 108.7(3) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21A C20 C14 124.9(3) . . ?
C25A C20 C14 119.2(6) . . ?
C25A C20 C21A 115.8(6) . . ?
C21B C20 C14 107.1(7) . . ?
C25B C20 C14 127.9(12) . . ?
C25B C20 C21B 125.0(14) . . ?
C20 C21A H21A 118.8 . . ?
C20 C21A C22A 122.5(6) . . ?
C22A C21A H21A 118.8 . . ?
C21A C22A H22A 121.1 . . ?
C23A C22A C21A 117.7(6) . . ?
C23A C22A H22A 121.1 . . ?
C22A C23A H23A 119.0 . . ?
C22A C23A C24A 121.9(7) . . ?
C24A C23A H23A 119.0 . . ?
C23A C24A H24A 121.1 . . ?
C25A C24A C23A 117.7(7) . . ?
C25A C24A H24A 121.1 . . ?
C20 C25A H25A 117.8 . . ?
C24A C25A C20 124.4(9) . . ?
C24A C25A H25A 117.8 . . ?
C20 C21B H21B 122.9 . . ?
C20 C21B C22B 114.2(12) . . ?
C22B C21B H21B 122.9 . . ?
C21B C22B H22B 120.9 . . ?
C23B C22B C21B 118.1(15) . . ?
C23B C22B H22B 120.9 . . ?
C22B C23B H23B 116.1 . . ?
C24B C23B C22B 127.8(17) . . ?
C24B C23B H23B 116.1 . . ?
C23B C24B H24B 121.1 . . ?
C23B C24B C25B 117.8(15) . . ?
C25B C24B H24B 121.1 . . ?
C20 C25B C24B 117.0(19) . . ?
C20 C25B H25B 121.5 . . ?
C24B C25B H25B 121.5 . . ?

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 1.4(4) . . . . ?
O1 C1 C2 C7 -178.5(2) . . . . ?
N1 C1 C2 C3 -179.2(2) . . . . ?
N1 C1 C2 C7 0.9(2) . . . . ?
N1 C9 C14 C15 -174.1(2) . . . . ?
N1 C9 C14 C20 54.8(3) . . . . ?
N2 C9 C14 C15 4.1(4) . . . . ?
N2 C9 C14 C20 -126.9(3) . . . . ?
C1 N1 C8 O2 178.9(2) . . . . ?
C1 N1 C8 C7 -1.3(2) . . . . ?
C1 N1 C9 N2 85.0(3) . . . . ?
C1 N1 C9 C14 -96.7(3) . . . . ?
C1 C2 C3 C4 -179.5(2) . . . . ?
C1 C2 C7 C6 179.0(2) . . . . ?
C1 C2 C7 C8 -1.7(2) . . . . ?
C2 C3 C4 C5 0.2(4) . . . . ?
C2 C7 C8 O2 -178.3(2) . . . . ?
C2 C7 C8 N1 1.9(2) . . . . ?
C3 C2 C7 C6 -0.9(3) . . . . ?
C3 C2 C7 C8 178.4(2) . . . . ?
C3 C4 C5 C6 -0.4(4) . . . . ?
C4 C5 C6 C7 0.0(4) . . . . ?
C5 C6 C7 C2 0.7(3) . . . . ?
C5 C6 C7 C8 -178.4(2) . . . . ?
C6 C7 C8 O2 0.8(4) . . . . ?
C6 C7 C8 N1 -179.0(2) . . . . ?
C7 C2 C3 C4 0.4(3) . . . . ?
C8 N1 C1 O1 179.7(2) . . . . ?
C8 N1 C1 C2 0.3(2) . . . . ?
C8 N1 C9 N2 -108.8(3) . . . . ?
C8 N1 C9 C14 69.5(3) . . . . ?
C9 N1 C1 O1 -12.7(4) . . . . ?
C9 N1 C1 C2 167.81(19) . . . . ?
C9 N1 C8 O2 10.9(4) . . . . ?
C9 N1 C8 C7 -169.28(19) . . . . ?
C9 N2 C10 C11 147.3(3) . . . . ?
C9 N2 C10 C12 -95.2(3) . . . . ?
C9 N2 C10 C13 28.7(4) . . . . ?
C9 C14 C15 C16 158.0(2) . . . . ?
C9 C14 C20 C21A -104.4(6) . . . . ?
C9 C14 C20 C25A 73.9(11) . . . . ?
C9 C14 C20 C21B -103.8(10) . . . . ?
C9 C14 C20 C25B 74(2) . . . . ?
C10 N2 C9 N1 4.1(4) . . . . ?
C10 N2 C9 C14 -174.0(2) . . . . ?
C14 C15 C16 C17 178.2(3) . . . . ?
C14 C15 C16 C18 -63.9(3) . . . . ?
C14 C15 C16 C19 59.2(3) . . . . ?
C14 C20 C21A C22A 177.7(6) . . . . ?
C14 C20 C25A C24A -178.3(13) . . . . ?
C14 C20 C21B C22B 178.8(13) . . . . ?
C14 C20 C25B C24B -176.9(16) . . . . ?
C15 C14 C20 C21A 126.4(6) . . . . ?
C15 C14 C20 C25A -55.4(11) . . . . ?
C15 C14 C20 C21B 127.0(11) . . . . ?
C15 C14 C20 C25B -55(2) . . . . ?
C20 C14 C15 C16 -74.7(3) . . . . ?
C20 C21A C22A C23A 1.0(13) . . . . ?
C20 C21B C22B C23B -2(2) . . . . ?
C21A C20 C25A C24A 0(2) . . . . ?
C21A C22A C23A C24A -1.0(11) . . . . ?
C22A C23A C24A C25A 0.5(14) . . . . ?
C23A C24A C25A C20 0(2) . . . . ?
C25A C20 C21A C22A -0.6(15) . . . . ?
C21B C20 C25B C24B 1(4) . . . . ?
C21B C22B C23B C24B 3(3) . . . . ?
C22B C23B C24B C25B -1(3) . . . . ?
C23B C24B C25B C20 -1(4) . . . . ?
C25B C20 C21B C22B 1(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
