# 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_s
_database_code_depnum_ccdc_archive 'CCDC 2427959'
loop_
_audit_author_name
_audit_author_address
Frank
;china west
China
;
_audit_update_record             
;
2025-02-28 deposited with the CCDC.	2025-05-21 downloaded from the CCDC.
;
_audit_creation_date             2025-02-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H31 N3 O3'
_chemical_formula_sum            'C28 H31 N3 O3'
_chemical_formula_weight         457.56
_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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.1640(5)
_cell_length_b                   12.2391(6)
_cell_length_c                   20.0638(9)
_cell_angle_alpha                90
_cell_angle_beta                 95.683(2)
_cell_angle_gamma                90
_cell_volume                     2483.6(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9955
_cell_measurement_temperature    257.00
_cell_measurement_theta_max      68.465
_cell_measurement_theta_min      5.094
_shelx_estimated_absorpt_T_max   0.939
_shelx_estimated_absorpt_T_min   0.831
_exptl_absorpt_coefficient_mu    0.639
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6818
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0717 before and 0.0521 after correction.
The Ratio of minimum to maximum transmission is 0.9053.
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    1.224
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_av_unetI/netI     0.0183
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            36134
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.672
_diffrn_reflns_theta_min         5.094
_diffrn_ambient_temperature      257.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.980
_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_source_current           50.0
_diffrn_source_power             2.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4208
_reflns_number_total             4496
_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 V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.221
_refine_diff_density_min         -0.144
_refine_diff_density_rms         0.029
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         4496
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0380
_refine_ls_restrained_S_all      1.050
_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)+(0.0464P)²+0.6865P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0975
_refine_ls_wR_factor_ref         0.0991
_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:
 C12(H12)
2.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C18(H18A,H18B), C20(H20A,H20B), C2(H2A,H2B)
2.c Aromatic/amide H refined with riding coordinates:
 C16(H16), C28(H28), C7(H7), C15(H15), C17(H17), C19(H19), C21(H21), C11(H11),
 C25(H25), C13(H13)
2.d Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C23(H23A,H23B,H23C), C3(H3A,H3B,H3C), C27(H27A,H27B,H27C)
;
_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 0.24318(8) 0.41712(7) 0.24248(4) 0.0352(2) Uani 1 1 d . . . . .
O3 O 0.22568(10) 0.43137(9) 0.35238(5) 0.0518(3) Uani 1 1 d . . . . .
N1 N 0.51663(9) 0.38564(8) 0.29966(4) 0.0286(2) Uani 1 1 d . . . . .
O2 O 0.83362(10) 0.42196(9) 0.15913(5) 0.0557(3) Uani 1 1 d . . . . .
N3 N 0.71319(10) 0.27490(9) 0.12009(5) 0.0346(2) Uani 1 1 d . . . . .
N2 N 0.62337(10) 0.19615(9) 0.13485(5) 0.0366(2) Uani 1 1 d . . . . .
C1 C 0.28048(11) 0.39565(9) 0.30686(6) 0.0310(2) Uani 1 1 d . . . . .
C4 C 0.40070(11) 0.32307(9) 0.31494(6) 0.0312(2) Uani 1 1 d . . . . .
H4A H 0.413855 0.295782 0.360508 0.037 Uiso 1 1 calc R U . . .
H4B H 0.388111 0.261021 0.284912 0.037 Uiso 1 1 calc R U . . .
C6 C 0.65947(11) 0.32223(10) 0.40265(6) 0.0325(3) Uani 1 1 d . . . . .
C8 C 0.50803(11) 0.49923(10) 0.19419(6) 0.0343(3) Uani 1 1 d . . . . .
C10 C 0.61087(12) 0.13136(10) 0.08254(6) 0.0347(3) Uani 1 1 d . . . . .
C12 C 0.53522(11) 0.38908(10) 0.22667(5) 0.0297(2) Uani 1 1 d . . . . .
H12 H 0.478534 0.333920 0.202929 0.036 Uiso 1 1 calc R U . . .
C14 C 0.64612(11) 0.33850(10) 0.32843(6) 0.0313(3) Uani 1 1 d . . . . .
C16 C 0.69163(13) 0.16738(11) 0.03279(6) 0.0387(3) Uani 1 1 d . . . . .
H16 H 0.698877 0.134863 -0.008575 0.046 Uiso 1 1 calc R U . . .
C18 C 0.74215(11) 0.41275(11) 0.29370(6) 0.0344(3) Uani 1 1 d . . . . .
H18A H 0.721554 0.490113 0.294145 0.041 Uiso 1 1 calc R U . . .
H18B H 0.835268 0.398811 0.306234 0.041 Uiso 1 1 calc R U . . .
C20 C 0.67532(12) 0.24871(10) 0.27746(6) 0.0332(3) Uani 1 1 d . . . . .
H20A H 0.602661 0.199037 0.265022 0.040 Uiso 1 1 calc R U . . .
H20B H 0.758440 0.210414 0.287637 0.040 Uiso 1 1 calc R U . . .
C22 C 0.75091(11) 0.35424(11) 0.16852(6) 0.0365(3) Uani 1 1 d . . . . .
C24 C 0.68188(11) 0.35031(10) 0.23119(6) 0.0321(3) Uani 1 1 d . . . . .
C26 C 0.75588(12) 0.25805(11) 0.05720(6) 0.0369(3) Uani 1 1 d . . . . .
C28 C 0.70090(13) 0.22332(11) 0.43121(7) 0.0413(3) Uani 1 1 d . . . . .
H28 H 0.716168 0.164245 0.403857 0.050 Uiso 1 1 calc R U . . .
C7 C 0.48988(12) 0.59300(11) 0.23094(7) 0.0394(3) Uani 1 1 d . . . . .
H7 H 0.496030 0.589354 0.277439 0.047 Uiso 1 1 calc R U . . .
C15 C 0.63531(13) 0.40835(11) 0.44501(6) 0.0395(3) Uani 1 1 d . . . . .
H15 H 0.606629 0.475139 0.426851 0.047 Uiso 1 1 calc R U . . .
C2 C 0.13558(12) 0.49459(11) 0.22820(7) 0.0412(3) Uani 1 1 d . . . . .
H2A H 0.152051 0.560034 0.254995 0.049 Uiso 1 1 calc R U . . .
H2B H 0.052933 0.462594 0.238909 0.049 Uiso 1 1 calc R U . . .
C17 C 0.71978(15) 0.21184(12) 0.50042(7) 0.0465(3) Uani 1 1 d . . . . .
H17 H 0.748382 0.145120 0.518718 0.056 Uiso 1 1 calc R U . . .
C9 C 0.69689(14) 0.29763(12) 0.54262(6) 0.0431(3) Uani 1 1 d . . . . .
C19 C 0.65343(14) 0.39581(11) 0.51376(6) 0.0433(3) Uani 1 1 d . . . . .
H19 H 0.636168 0.454290 0.541177 0.052 Uiso 1 1 calc R U . . .
C5 C 0.52146(14) 0.03549(12) 0.08248(6) 0.0446(3) Uani 1 1 d . . . . .
H5A H 0.493635 0.025768 0.126443 0.067 Uiso 1 1 calc R U . . .
H5B H 0.567464 -0.028710 0.070018 0.067 Uiso 1 1 calc R U . . .
H5C H 0.445458 0.047383 0.050942 0.067 Uiso 1 1 calc R U . . .
C21 C 0.49830(13) 0.50726(13) 0.12453(7) 0.0465(3) Uani 1 1 d . . . . .
H21 H 0.508799 0.445181 0.098865 0.056 Uiso 1 1 calc R U . . .
C11 C 0.46260(13) 0.69236(12) 0.19906(8) 0.0500(4) Uani 1 1 d . . . . .
H11 H 0.449576 0.754385 0.224365 0.060 Uiso 1 1 calc R U . . .
C23 C 0.12758(13) 0.52231(12) 0.15548(7) 0.0453(3) Uani 1 1 d . . . . .
H23A H 0.113535 0.456808 0.129426 0.068 Uiso 1 1 calc R U . . .
H23B H 0.208675 0.556155 0.145696 0.068 Uiso 1 1 calc R U . . .
H23C H 0.055384 0.571799 0.144546 0.068 Uiso 1 1 calc R U . . .
C3 C 0.85193(16) 0.33014(14) 0.02661(7) 0.0557(4) Uani 1 1 d . . . . .
H3A H 0.819333 0.403811 0.024826 0.084 Uiso 1 1 calc R U . . .
H3B H 0.862527 0.305256 -0.017913 0.084 Uiso 1 1 calc R U . . .
H3C H 0.935712 0.327746 0.053254 0.084 Uiso 1 1 calc R U . . .
C25 C 0.47305(15) 0.60733(16) 0.09326(8) 0.0591(4) Uani 1 1 d . . . . .
H25 H 0.468473 0.611993 0.046824 0.071 Uiso 1 1 calc R U . . .
C13 C 0.45471(15) 0.69977(14) 0.13041(9) 0.0581(4) Uani 1 1 d . . . . .
H13 H 0.437166 0.766547 0.109247 0.070 Uiso 1 1 calc R U . . .
C27 C 0.7188(2) 0.28555(15) 0.61768(7) 0.0656(5) Uani 1 1 d . . . . .
H27A H 0.635236 0.276291 0.635436 0.098 Uiso 1 1 calc R U . . .
H27B H 0.761768 0.349801 0.636711 0.098 Uiso 1 1 calc R U . . .
H27C H 0.773471 0.222860 0.628702 0.098 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.3358(14) . ?
O1 C2 1.4544(15) . ?
O3 C1 1.1983(15) . ?
N1 C4 1.4630(14) . ?
N1 C12 1.4956(14) . ?
N1 C14 1.4993(14) . ?
O2 C22 1.2086(16) . ?
N3 N2 1.3798(14) . ?
N3 C22 1.4001(16) . ?
N3 C26 1.3898(15) . ?
N2 C10 1.3114(16) . ?
C1 C4 1.5065(16) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C6 C14 1.4951(16) . ?
C6 C28 1.3868(18) . ?
C6 C15 1.3910(17) . ?
C8 C12 1.5109(17) . ?
C8 C7 1.3863(19) . ?
C8 C21 1.3947(18) . ?
C10 C16 1.4236(17) . ?
C10 C5 1.4841(18) . ?
C12 H12 0.9800 . ?
C12 C24 1.5585(15) . ?
C14 C18 1.5489(17) . ?
C14 C20 1.5497(16) . ?
C14 C24 2.0250(16) . ?
C16 H16 0.9300 . ?
C16 C26 1.3543(19) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C24 1.5428(15) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C24 1.5572(17) . ?
C22 C24 1.5000(16) . ?
C26 C3 1.4923(19) . ?
C28 H28 0.9300 . ?
C28 C17 1.3900(19) . ?
C7 H7 0.9300 . ?
C7 C11 1.3891(19) . ?
C15 H15 0.9300 . ?
C15 C19 1.3819(18) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C23 1.4922(19) . ?
C17 H17 0.9300 . ?
C17 C9 1.383(2) . ?
C9 C19 1.387(2) . ?
C9 C27 1.5078(19) . ?
C19 H19 0.9300 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C21 H21 0.9300 . ?
C21 C25 1.388(2) . ?
C11 H11 0.9300 . ?
C11 C13 1.375(2) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C25 H25 0.9300 . ?
C25 C13 1.378(3) . ?
C13 H13 0.9300 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 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
C1 O1 C2 117.05(9) . . ?
C4 N1 C12 113.73(8) . . ?
C4 N1 C14 114.35(9) . . ?
C12 N1 C14 101.34(8) . . ?
N2 N3 C22 118.49(9) . . ?
N2 N3 C26 111.33(10) . . ?
C26 N3 C22 130.13(10) . . ?
C10 N2 N3 105.33(9) . . ?
O1 C1 C4 111.69(9) . . ?
O3 C1 O1 123.80(11) . . ?
O3 C1 C4 124.50(11) . . ?
N1 C4 C1 109.29(9) . . ?
N1 C4 H4A 109.8 . . ?
N1 C4 H4B 109.8 . . ?
C1 C4 H4A 109.8 . . ?
C1 C4 H4B 109.8 . . ?
H4A C4 H4B 108.3 . . ?
C28 C6 C14 121.44(11) . . ?
C28 C6 C15 118.28(11) . . ?
C15 C6 C14 120.23(11) . . ?
C7 C8 C12 122.52(11) . . ?
C7 C8 C21 118.33(12) . . ?
C21 C8 C12 119.14(12) . . ?
N2 C10 C16 110.91(11) . . ?
N2 C10 C5 119.30(11) . . ?
C16 C10 C5 129.78(11) . . ?
N1 C12 C8 114.33(9) . . ?
N1 C12 H12 109.4 . . ?
N1 C12 C24 98.47(8) . . ?
C8 C12 H12 109.4 . . ?
C8 C12 C24 115.46(9) . . ?
C24 C12 H12 109.4 . . ?
N1 C14 C18 99.74(9) . . ?
N1 C14 C20 103.71(9) . . ?
N1 C14 C24 80.56(7) . . ?
C6 C14 N1 115.11(9) . . ?
C6 C14 C18 121.81(9) . . ?
C6 C14 C20 123.94(10) . . ?
C6 C14 C24 164.13(9) . . ?
C18 C14 C20 87.06(9) . . ?
C18 C14 C24 48.95(6) . . ?
C20 C14 C24 49.49(6) . . ?
C10 C16 H16 126.5 . . ?
C26 C16 C10 106.93(11) . . ?
C26 C16 H16 126.5 . . ?
C14 C18 H18A 115.0 . . ?
C14 C18 H18B 115.0 . . ?
H18A C18 H18B 112.0 . . ?
C24 C18 C14 81.84(8) . . ?
C24 C18 H18A 115.0 . . ?
C24 C18 H18B 115.0 . . ?
C14 C20 H20A 115.1 . . ?
C14 C20 H20B 115.1 . . ?
C14 C20 C24 81.35(8) . . ?
H20A C20 H20B 112.1 . . ?
C24 C20 H20A 115.1 . . ?
C24 C20 H20B 115.1 . . ?
O2 C22 N3 120.95(11) . . ?
O2 C22 C24 122.88(11) . . ?
N3 C22 C24 116.16(10) . . ?
C12 C24 C14 79.39(7) . . ?
C18 C24 C12 101.36(9) . . ?
C18 C24 C14 49.21(6) . . ?
C18 C24 C20 87.01(9) . . ?
C20 C24 C12 100.41(9) . . ?
C20 C24 C14 49.17(6) . . ?
C22 C24 C12 117.75(10) . . ?
C22 C24 C14 162.45(9) . . ?
C22 C24 C18 118.98(10) . . ?
C22 C24 C20 125.21(10) . . ?
N3 C26 C3 124.15(12) . . ?
C16 C26 N3 105.50(11) . . ?
C16 C26 C3 130.35(12) . . ?
C6 C28 H28 119.8 . . ?
C6 C28 C17 120.48(12) . . ?
C17 C28 H28 119.8 . . ?
C8 C7 H7 119.6 . . ?
C8 C7 C11 120.72(13) . . ?
C11 C7 H7 119.6 . . ?
C6 C15 H15 119.6 . . ?
C19 C15 C6 120.76(12) . . ?
C19 C15 H15 119.6 . . ?
O1 C2 H2A 110.1 . . ?
O1 C2 H2B 110.1 . . ?
O1 C2 C23 107.94(11) . . ?
H2A C2 H2B 108.4 . . ?
C23 C2 H2A 110.1 . . ?
C23 C2 H2B 110.1 . . ?
C28 C17 H17 119.3 . . ?
C9 C17 C28 121.33(13) . . ?
C9 C17 H17 119.3 . . ?
C17 C9 C19 117.91(12) . . ?
C17 C9 C27 121.32(13) . . ?
C19 C9 C27 120.76(13) . . ?
C15 C19 C9 121.23(12) . . ?
C15 C19 H19 119.4 . . ?
C9 C19 H19 119.4 . . ?
C10 C5 H5A 109.5 . . ?
C10 C5 H5B 109.5 . . ?
C10 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C8 C21 H21 119.8 . . ?
C25 C21 C8 120.44(15) . . ?
C25 C21 H21 119.8 . . ?
C7 C11 H11 119.7 . . ?
C13 C11 C7 120.55(15) . . ?
C13 C11 H11 119.7 . . ?
C2 C23 H23A 109.5 . . ?
C2 C23 H23B 109.5 . . ?
C2 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C26 C3 H3A 109.5 . . ?
C26 C3 H3B 109.5 . . ?
C26 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C21 C25 H25 119.7 . . ?
C13 C25 C21 120.59(14) . . ?
C13 C25 H25 119.7 . . ?
C11 C13 C25 119.36(14) . . ?
C11 C13 H13 120.3 . . ?
C25 C13 H13 120.3 . . ?
C9 C27 H27A 109.5 . . ?
C9 C27 H27B 109.5 . . ?
C9 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C4 N1 72.04(12) . . . . ?
O3 C1 C4 N1 -106.92(13) . . . . ?
N1 C12 C24 C14 3.38(7) . . . . ?
N1 C12 C24 C18 -40.93(10) . . . . ?
N1 C12 C24 C20 48.08(10) . . . . ?
N1 C12 C24 C22 -172.55(10) . . . . ?
N1 C14 C18 C24 -68.27(9) . . . . ?
N1 C14 C20 C24 64.50(9) . . . . ?
O2 C22 C24 C12 106.05(14) . . . . ?
O2 C22 C24 C14 -60.6(4) . . . . ?
O2 C22 C24 C18 -17.03(19) . . . . ?
O2 C22 C24 C20 -125.56(14) . . . . ?
N3 N2 C10 C16 -0.41(14) . . . . ?
N3 N2 C10 C5 179.12(11) . . . . ?
N3 C22 C24 C12 -73.25(14) . . . . ?
N3 C22 C24 C14 120.1(3) . . . . ?
N3 C22 C24 C18 163.68(11) . . . . ?
N3 C22 C24 C20 55.14(16) . . . . ?
N2 N3 C22 O2 176.68(12) . . . . ?
N2 N3 C22 C24 -4.01(16) . . . . ?
N2 N3 C26 C16 -0.11(14) . . . . ?
N2 N3 C26 C3 179.27(13) . . . . ?
N2 C10 C16 C26 0.35(15) . . . . ?
C1 O1 C2 C23 169.40(10) . . . . ?
C4 N1 C12 C8 109.24(10) . . . . ?
C4 N1 C12 C24 -127.78(9) . . . . ?
C4 N1 C14 C6 -56.28(13) . . . . ?
C4 N1 C14 C18 171.56(9) . . . . ?
C4 N1 C14 C20 82.23(11) . . . . ?
C4 N1 C14 C24 126.30(9) . . . . ?
C6 C14 C18 C24 163.90(11) . . . . ?
C6 C14 C20 C24 -161.80(11) . . . . ?
C6 C28 C17 C9 0.6(2) . . . . ?
C6 C15 C19 C9 0.4(2) . . . . ?
C8 C12 C24 C14 125.54(10) . . . . ?
C8 C12 C24 C18 81.23(11) . . . . ?
C8 C12 C24 C20 170.24(9) . . . . ?
C8 C12 C24 C22 -50.38(14) . . . . ?
C8 C7 C11 C13 -0.81(19) . . . . ?
C8 C21 C25 C13 -1.2(2) . . . . ?
C10 C16 C26 N3 -0.13(14) . . . . ?
C10 C16 C26 C3 -179.46(14) . . . . ?
C12 N1 C4 C1 -85.01(11) . . . . ?
C12 N1 C14 C6 -179.06(10) . . . . ?
C12 N1 C14 C18 48.78(10) . . . . ?
C12 N1 C14 C20 -40.55(10) . . . . ?
C12 N1 C14 C24 3.53(8) . . . . ?
C12 C8 C7 C11 -178.78(11) . . . . ?
C12 C8 C21 C25 179.84(12) . . . . ?
C14 N1 C4 C1 159.22(9) . . . . ?
C14 N1 C12 C8 -127.56(10) . . . . ?
C14 N1 C12 C24 -4.58(10) . . . . ?
C14 C6 C28 C17 176.36(12) . . . . ?
C14 C6 C15 C19 -176.89(12) . . . . ?
C14 C18 C24 C12 65.07(9) . . . . ?
C14 C18 C24 C20 -34.95(8) . . . . ?
C14 C18 C24 C22 -164.07(11) . . . . ?
C14 C20 C24 C12 -66.03(9) . . . . ?
C14 C20 C24 C18 34.97(8) . . . . ?
C14 C20 C24 C22 158.82(11) . . . . ?
C18 C14 C20 C24 -34.81(8) . . . . ?
C20 C14 C18 C24 35.14(8) . . . . ?
C22 N3 N2 C10 -177.46(11) . . . . ?
C22 N3 C26 C16 177.35(12) . . . . ?
C22 N3 C26 C3 -3.3(2) . . . . ?
C26 N3 N2 C10 0.33(14) . . . . ?
C26 N3 C22 O2 -0.6(2) . . . . ?
C26 N3 C22 C24 178.68(12) . . . . ?
C28 C6 C14 N1 129.62(12) . . . . ?
C28 C6 C14 C18 -109.66(14) . . . . ?
C28 C6 C14 C20 0.50(17) . . . . ?
C28 C6 C14 C24 -59.8(4) . . . . ?
C28 C6 C15 C19 0.62(19) . . . . ?
C28 C17 C9 C19 0.4(2) . . . . ?
C28 C17 C9 C27 -179.30(15) . . . . ?
C7 C8 C12 N1 10.56(15) . . . . ?
C7 C8 C12 C24 -102.67(13) . . . . ?
C7 C8 C21 C25 0.97(19) . . . . ?
C7 C11 C13 C25 0.5(2) . . . . ?
C15 C6 C14 N1 -52.95(15) . . . . ?
C15 C6 C14 C18 67.77(15) . . . . ?
C15 C6 C14 C20 177.93(11) . . . . ?
C15 C6 C14 C24 117.7(3) . . . . ?
C15 C6 C28 C17 -1.11(19) . . . . ?
C2 O1 C1 O3 4.50(17) . . . . ?
C2 O1 C1 C4 -174.47(10) . . . . ?
C17 C9 C19 C15 -0.9(2) . . . . ?
C5 C10 C16 C26 -179.11(13) . . . . ?
C21 C8 C12 N1 -168.26(10) . . . . ?
C21 C8 C12 C24 78.51(14) . . . . ?
C21 C8 C7 C11 0.05(18) . . . . ?
C21 C25 C13 C11 0.5(2) . . . . ?
C27 C9 C19 C15 178.81(15) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
