# Supplementary Information (SI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# 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_11
_database_code_depnum_ccdc_archive 'CCDC 2378265'
loop_
_audit_author_name
_audit_author_address
'shiwu lishiwuabcd'
;Shihezi University
China
;
_audit_update_record             
;
2024-08-18 deposited with the CCDC.	2024-09-18 downloaded from the CCDC.
;
_audit_creation_date             2024-05-20
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H30 N2 O2'
_chemical_formula_sum            'C24 H30 N2 O2'
_chemical_formula_weight         378.50
_chemical_absolute_configuration ad
_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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   10.483(2)
_cell_length_b                   9.2579(13)
_cell_length_c                   12.006(2)
_cell_angle_alpha                90
_cell_angle_beta                 112.815(13)
_cell_angle_gamma                90
_cell_volume                     1074.0(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3204
_cell_measurement_temperature    173.0
_cell_measurement_theta_max      71.71
_cell_measurement_theta_min      3.99
_shelx_estimated_absorpt_T_max   0.960
_shelx_estimated_absorpt_T_min   0.907
_exptl_absorpt_coefficient_mu    0.583
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.5954
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1457 before and 0.0753 after correction.
The Ratio of minimum to maximum transmission is 0.7901.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.170
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             408
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0947
_diffrn_reflns_av_unetI/netI     0.0914
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11154
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.228
_diffrn_reflns_theta_min         3.994
_diffrn_ambient_temperature      173.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.1
_diffrn_source_power             0.055
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.806
_reflns_Friedel_fraction_full    0.938
_reflns_Friedel_fraction_max     0.913
_reflns_number_gt                2766
_reflns_number_total             4065
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.427
_refine_diff_density_min         -0.295
_refine_diff_density_rms         0.057
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.0(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         4065
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.1206
_refine_ls_R_factor_gt           0.0704
_refine_ls_restrained_S_all      1.156
_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)+(0.0921P)²+0.3266P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1832
_refine_ls_wR_factor_ref         0.2112
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 1.0(8)
 -0.0(8)
2. 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
3. Uiso/Uaniso restraints and constraints
Uanis(C13) \\sim Ueq, Uanis(C16) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O1) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
4.a Ternary CH refined with riding coordinates:
 C1(H1), C8(H8), C9(H9), C10(H10), C12(H12)
4.b Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B)
4.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C20(H20), C21(H21), C22(H22), C23(H23)
4.d Fitted hexagon refined as free rotating group:
 C19(C20,C21,C22,C23,C18)
4.e Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), 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 0.8273(7) 0.4940(5) 0.8105(5) 0.0912(18) Uani 1 1 d . U . . .
O2 O 0.7966(5) 0.8045(4) 0.8353(4) 0.0534(11) Uani 1 1 d . . . . .
N1 N 0.8392(4) 0.1976(4) 0.7348(3) 0.0379(10) Uani 1 1 d . . . . .
N2 N 0.6842(5) 0.2652(4) 0.5534(4) 0.0437(12) Uani 1 1 d . . . . .
C1 C 0.9377(6) 0.2000(6) 0.8637(5) 0.0445(13) Uani 1 1 d . . . . .
H1 H 0.982406 0.297392 0.880775 0.053 Uiso 1 1 calc R U . . .
C2 C 1.0508(6) 0.0883(6) 0.8856(6) 0.0546(16) Uani 1 1 d . . . . .
H2A H 1.010592 -0.008764 0.875571 0.082 Uiso 1 1 calc R U . . .
H2B H 1.120588 0.098936 0.967884 0.082 Uiso 1 1 calc R U . . .
H2C H 1.094344 0.102563 0.827415 0.082 Uiso 1 1 calc R U . . .
C3 C 0.8613(7) 0.1792(8) 0.9462(6) 0.0611(17) Uani 1 1 d . . . . .
H3A H 0.789108 0.252968 0.928706 0.092 Uiso 1 1 calc R U . . .
H3B H 0.926357 0.188049 1.030482 0.092 Uiso 1 1 calc R U . . .
H3C H 0.818867 0.083086 0.932998 0.092 Uiso 1 1 calc R U . . .
C4 C 0.8053(6) 0.0785(5) 0.6625(5) 0.0457(14) Uani 1 1 d . . . . .
H4 H 0.841261 -0.016285 0.683822 0.055 Uiso 1 1 calc R U . . .
C5 C 0.7100(7) 0.1216(5) 0.5537(5) 0.0492(15) Uani 1 1 d . . . . .
H5 H 0.666987 0.059276 0.486710 0.059 Uiso 1 1 calc R U . . .
C6 C 0.7624(6) 0.3090(5) 0.6648(5) 0.0396(12) Uani 1 1 d . . . . .
C7 C 0.7655(7) 0.4592(6) 0.7047(5) 0.0560(17) Uani 1 1 d . . . . .
C8 C 0.6922(6) 0.5654(5) 0.6092(5) 0.0478(15) Uani 1 1 d . . . . .
H8 H 0.625244 0.523977 0.531594 0.057 Uiso 1 1 calc R U . . .
C9 C 0.6588(6) 0.7153(5) 0.6398(5) 0.0417(13) Uani 1 1 d . . . . .
H9 H 0.572640 0.757227 0.577703 0.050 Uiso 1 1 calc R U . . .
C10 C 0.7739(5) 0.6979(6) 0.5969(5) 0.0427(12) Uani 1 1 d . . . . .
H10 H 0.868717 0.706914 0.661628 0.051 Uiso 1 1 calc R U . . .
C11 C 0.6852(6) 0.7616(5) 0.7661(5) 0.0458(14) Uani 1 1 d . . . . .
C12 C 0.5529(8) 0.7614(7) 0.7907(7) 0.0629(18) Uani 1 1 d . . . . .
H12 H 0.486318 0.695367 0.729741 0.076 Uiso 1 1 calc R U . . .
C13 C 0.5679(9) 0.7089(11) 0.9067(9) 0.099(3) Uani 1 1 d . U . . .
H13A H 0.638117 0.767733 0.969793 0.118 Uiso 1 1 calc R U . . .
H13B H 0.601719 0.608021 0.915714 0.118 Uiso 1 1 calc R U . . .
C14 C 0.4336(9) 0.7139(10) 0.9257(10) 0.096(3) Uani 1 1 d . . . . .
H14A H 0.450984 0.684054 1.009532 0.115 Uiso 1 1 calc R U . . .
H14B H 0.367375 0.644451 0.870220 0.115 Uiso 1 1 calc R U . . .
C15 C 0.3684(10) 0.8671(9) 0.9029(9) 0.090(3) Uani 1 1 d . . . . .
H15A H 0.275253 0.863432 0.905579 0.107 Uiso 1 1 calc R U . . .
H15B H 0.426372 0.933515 0.967308 0.107 Uiso 1 1 calc R U . . .
C16 C 0.3579(10) 0.9199(10) 0.7888(10) 0.096(3) Uani 1 1 d . U . . .
H16A H 0.327216 1.021863 0.781410 0.115 Uiso 1 1 calc R U . . .
H16B H 0.285049 0.864336 0.725036 0.115 Uiso 1 1 calc R U . . .
C17 C 0.4902(8) 0.9122(7) 0.7649(8) 0.0653(19) Uani 1 1 d . . . . .
H17A H 0.557812 0.983172 0.816753 0.078 Uiso 1 1 calc R U . . .
H17B H 0.469378 0.937632 0.679516 0.078 Uiso 1 1 calc R U . . .
C19 C 0.8781(4) 0.7896(5) 0.4538(4) 0.070(2) Uani 1 1 d G . . . .
C20 C 0.8646(6) 0.8432(6) 0.3416(5) 0.093(3) Uani 1 1 d G . . . .
H20 H 0.944606 0.868613 0.327186 0.112 Uiso 1 1 calc R U . . .
C21 C 0.7339(8) 0.8596(6) 0.2506(4) 0.094(3) Uani 1 1 d G . . . .
H21 H 0.724703 0.896209 0.173937 0.113 Uiso 1 1 calc R U . . .
C22 C 0.6168(6) 0.8224(6) 0.2718(4) 0.082(3) Uani 1 1 d G . . . .
H22 H 0.527551 0.833587 0.209535 0.098 Uiso 1 1 calc R U . . .
C23 C 0.6303(4) 0.7688(5) 0.3839(4) 0.0659(19) Uani 1 1 d G . . . .
H23 H 0.550300 0.743368 0.398382 0.079 Uiso 1 1 calc R U . . .
C18 C 0.7610(5) 0.7524(4) 0.4750(3) 0.0512(15) Uani 1 1 d G . . . .
C24 C 1.0213(9) 0.7752(14) 0.5529(9) 0.105(3) Uani 1 1 d . . . . .
H24A H 1.026185 0.832236 0.623173 0.157 Uiso 1 1 calc R U . . .
H24B H 1.090505 0.810622 0.523253 0.157 Uiso 1 1 calc R U . . .
H24C H 1.039672 0.673484 0.576122 0.157 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C7 1.224(8) . ?
O2 C11 1.208(7) . ?
N1 C1 1.491(6) . ?
N1 C4 1.363(6) . ?
N1 C6 1.377(6) . ?
N2 C5 1.356(6) . ?
N2 C6 1.332(7) . ?
C1 H1 1.0000 . ?
C1 C2 1.517(8) . ?
C1 C3 1.508(9) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4 0.9500 . ?
C4 C5 1.361(8) . ?
C5 H5 0.9500 . ?
C6 C7 1.467(7) . ?
C7 C8 1.479(7) . ?
C8 H8 1.0000 . ?
C8 C9 1.511(7) . ?
C8 C10 1.535(8) . ?
C9 H9 1.0000 . ?
C9 C10 1.493(8) . ?
C9 C11 1.495(8) . ?
C10 H10 1.0000 . ?
C10 C18 1.504(7) . ?
C11 C12 1.526(10) . ?
C12 H12 1.0000 . ?
C12 C13 1.425(10) . ?
C12 C17 1.523(8) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.512(12) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.552(12) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.418(13) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.523(11) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C19 C20 1.3900 . ?
C19 C18 1.3900 . ?
C19 C24 1.517(10) . ?
C20 H20 0.9500 . ?
C20 C21 1.3900 . ?
C21 H21 0.9500 . ?
C21 C22 1.3900 . ?
C22 H22 0.9500 . ?
C22 C23 1.3900 . ?
C23 H23 0.9500 . ?
C23 C18 1.3900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 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
C4 N1 C1 125.3(4) . . ?
C4 N1 C6 105.7(4) . . ?
C6 N1 C1 129.0(4) . . ?
C6 N2 C5 104.6(5) . . ?
N1 C1 H1 107.9 . . ?
N1 C1 C2 110.5(5) . . ?
N1 C1 C3 110.4(4) . . ?
C2 C1 H1 107.9 . . ?
C3 C1 H1 107.9 . . ?
C3 C1 C2 112.2(5) . . ?
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 . . ?
N1 C4 H4 126.7 . . ?
C5 C4 N1 106.7(4) . . ?
C5 C4 H4 126.7 . . ?
N2 C5 C4 111.2(5) . . ?
N2 C5 H5 124.4 . . ?
C4 C5 H5 124.4 . . ?
N1 C6 C7 125.2(5) . . ?
N2 C6 N1 111.8(4) . . ?
N2 C6 C7 122.9(5) . . ?
O1 C7 C6 121.6(5) . . ?
O1 C7 C8 122.4(5) . . ?
C6 C7 C8 116.0(5) . . ?
C7 C8 H8 115.7 . . ?
C7 C8 C9 121.4(5) . . ?
C7 C8 C10 117.7(5) . . ?
C9 C8 H8 115.7 . . ?
C9 C8 C10 58.7(4) . . ?
C10 C8 H8 115.7 . . ?
C8 C9 H9 113.7 . . ?
C10 C9 C8 61.5(4) . . ?
C10 C9 H9 113.7 . . ?
C10 C9 C11 121.7(5) . . ?
C11 C9 C8 122.7(4) . . ?
C11 C9 H9 113.7 . . ?
C8 C10 H10 114.6 . . ?
C9 C10 C8 59.9(3) . . ?
C9 C10 H10 114.6 . . ?
C9 C10 C18 121.3(4) . . ?
C18 C10 C8 121.2(4) . . ?
C18 C10 H10 114.6 . . ?
O2 C11 C9 122.8(6) . . ?
O2 C11 C12 125.2(6) . . ?
C9 C11 C12 111.8(5) . . ?
C11 C12 H12 106.7 . . ?
C13 C12 C11 115.2(6) . . ?
C13 C12 H12 106.7 . . ?
C13 C12 C17 112.8(7) . . ?
C17 C12 C11 108.2(5) . . ?
C17 C12 H12 106.7 . . ?
C12 C13 H13A 109.1 . . ?
C12 C13 H13B 109.1 . . ?
C12 C13 C14 112.4(7) . . ?
H13A C13 H13B 107.9 . . ?
C14 C13 H13A 109.1 . . ?
C14 C13 H13B 109.1 . . ?
C13 C14 H14A 109.2 . . ?
C13 C14 H14B 109.2 . . ?
C13 C14 C15 111.9(7) . . ?
H14A C14 H14B 107.9 . . ?
C15 C14 H14A 109.2 . . ?
C15 C14 H14B 109.2 . . ?
C14 C15 H15A 109.6 . . ?
C14 C15 H15B 109.6 . . ?
H15A C15 H15B 108.1 . . ?
C16 C15 C14 110.4(8) . . ?
C16 C15 H15A 109.6 . . ?
C16 C15 H15B 109.6 . . ?
C15 C16 H16A 108.4 . . ?
C15 C16 H16B 108.4 . . ?
C15 C16 C17 115.5(8) . . ?
H16A C16 H16B 107.5 . . ?
C17 C16 H16A 108.4 . . ?
C17 C16 H16B 108.4 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C16 C17 C12 110.9(6) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 108.0 . . ?
C20 C19 C18 120.0 . . ?
C20 C19 C24 119.3(5) . . ?
C18 C19 C24 120.7(5) . . ?
C19 C20 H20 120.0 . . ?
C19 C20 C21 120.0 . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 120.0 . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 120.0 . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 120.0 . . ?
C18 C23 C22 120.0 . . ?
C18 C23 H23 120.0 . . ?
C19 C18 C10 120.5(4) . . ?
C23 C18 C10 119.4(4) . . ?
C23 C18 C19 120.0 . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C7 C8 C9 -15.4(11) . . . . ?
O1 C7 C8 C10 53.0(10) . . . . ?
O2 C11 C12 C13 -45.7(9) . . . . ?
O2 C11 C12 C17 81.5(8) . . . . ?
N1 C4 C5 N2 1.4(8) . . . . ?
N1 C6 C7 O1 -8.4(12) . . . . ?
N1 C6 C7 C8 170.4(6) . . . . ?
N2 C6 C7 O1 172.6(7) . . . . ?
N2 C6 C7 C8 -8.7(10) . . . . ?
C1 N1 C4 C5 178.2(5) . . . . ?
C1 N1 C6 N2 -179.2(5) . . . . ?
C1 N1 C6 C7 1.6(10) . . . . ?
C4 N1 C1 C2 31.8(7) . . . . ?
C4 N1 C1 C3 -93.0(7) . . . . ?
C4 N1 C6 N2 -0.5(7) . . . . ?
C4 N1 C6 C7 -179.6(6) . . . . ?
C5 N2 C6 N1 1.3(7) . . . . ?
C5 N2 C6 C7 -179.5(6) . . . . ?
C6 N1 C1 C2 -149.8(6) . . . . ?
C6 N1 C1 C3 85.5(7) . . . . ?
C6 N1 C4 C5 -0.5(7) . . . . ?
C6 N2 C5 C4 -1.7(8) . . . . ?
C6 C7 C8 C9 165.8(6) . . . . ?
C6 C7 C8 C10 -125.7(6) . . . . ?
C7 C8 C9 C10 105.3(6) . . . . ?
C7 C8 C9 C11 -5.8(9) . . . . ?
C7 C8 C10 C9 -111.7(6) . . . . ?
C7 C8 C10 C18 137.8(5) . . . . ?
C8 C9 C10 C18 110.4(5) . . . . ?
C8 C9 C11 O2 83.8(7) . . . . ?
C8 C9 C11 C12 -101.7(6) . . . . ?
C8 C10 C18 C19 -134.6(4) . . . . ?
C8 C10 C18 C23 47.0(6) . . . . ?
C9 C8 C10 C18 -110.5(5) . . . . ?
C9 C10 C18 C19 154.0(4) . . . . ?
C9 C10 C18 C23 -24.5(6) . . . . ?
C9 C11 C12 C13 139.9(7) . . . . ?
C9 C11 C12 C17 -92.9(6) . . . . ?
C10 C8 C9 C11 -111.1(6) . . . . ?
C10 C9 C11 O2 9.5(7) . . . . ?
C10 C9 C11 C12 -176.0(5) . . . . ?
C11 C9 C10 C8 112.8(5) . . . . ?
C11 C9 C10 C18 -136.8(5) . . . . ?
C11 C12 C13 C14 179.1(7) . . . . ?
C11 C12 C17 C16 -179.5(7) . . . . ?
C12 C13 C14 C15 -54.3(13) . . . . ?
C13 C12 C17 C16 -50.9(11) . . . . ?
C13 C14 C15 C16 51.8(13) . . . . ?
C14 C15 C16 C17 -51.1(12) . . . . ?
C15 C16 C17 C12 50.9(12) . . . . ?
C17 C12 C13 C14 54.2(11) . . . . ?
C19 C20 C21 C22 0.0 . . . . ?
C20 C19 C18 C10 -178.4(4) . . . . ?
C20 C19 C18 C23 0.0 . . . . ?
C20 C21 C22 C23 0.0 . . . . ?
C21 C22 C23 C18 0.0 . . . . ?
C22 C23 C18 C10 178.4(4) . . . . ?
C22 C23 C18 C19 0.0 . . . . ?
C18 C19 C20 C21 0.0 . . . . ?
C24 C19 C20 C21 -178.8(7) . . . . ?
C24 C19 C18 C10 0.4(7) . . . . ?
C24 C19 C18 C23 178.8(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 1.0(8)
2 -0.0(8)

