# 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_a
_database_code_depnum_ccdc_archive 'CCDC 2422567'
loop_
_audit_author_name
_audit_author_address
'Chengkou Liu'
;Nanjing university of technology
China
;
_audit_update_record             
;
2025-02-10 deposited with the CCDC.	2025-03-20 downloaded from the CCDC.
;
_audit_creation_date             2021-08-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.07.19 svn.r715e62df for OlexSys, GUI svn.r6383)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H31 N O5'
_chemical_formula_sum            'C25 H31 N O5'
_chemical_formula_weight         425.51
_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 0.0137 0.0067 '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 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 '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                   8.4395(12)
_cell_length_b                   22.775(3)
_cell_length_c                   11.8083(18)
_cell_angle_alpha                90
_cell_angle_beta                 104.783(5)
_cell_angle_gamma                90
_cell_volume                     2194.5(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9647
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      64.059
_cell_measurement_theta_min      4.771
_shelx_estimated_absorpt_T_max   0.955
_shelx_estimated_absorpt_T_min   0.947
_exptl_absorpt_coefficient_mu    0.460
_exptl_absorpt_correction_T_max  0.7524
_exptl_absorpt_correction_T_min  0.6810
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0847 before and 0.0616 after correction.
The Ratio of minimum to maximum transmission is 0.9051.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            21671
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         64.061
_diffrn_reflns_theta_min         4.772
_diffrn_ambient_temperature      193.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker D8 VENTURE Metaljet PHOTON II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           2.86
_diffrn_source_power             0.19937059999999998
_diffrn_source_voltage           69.71
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4970
_reflns_number_total             5423
_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 1.5 (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         0.370
_refine_diff_density_min         -0.214
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         5423
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0412
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0589P)²+0.5253P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1117
_refine_ls_wR_factor_ref         0.1145
_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:
 C10(H10)
2.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C8(H8A,H8B), C6(H6A,H6B), C2(H2A,H2B)
2.c Aromatic/amide H refined with riding coordinates:
 C24(H24), C21(H21), C23(H23), C22(H22)
2.d Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C7(H7A,H7B,
 H7C), C1(H1A,H1B,H1C), C19(H19A,H19B,H19C)
;
_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 0.75558(9) 0.46896(3) 0.51940(7) 0.02813(17) Uani 1 1 d . . . . .
O3 O 0.53877(9) 0.40306(3) 0.31031(6) 0.02890(17) Uani 1 1 d . . . . .
O2 O 0.60366(11) 0.42926(4) 0.62980(8) 0.0393(2) Uani 1 1 d . . . . .
O5 O 0.94549(10) 0.22977(4) 0.46724(8) 0.0380(2) Uani 1 1 d . . . . .
O4 O 0.78875(11) 0.36936(5) 0.31453(8) 0.0452(2) Uani 1 1 d . . . . .
N1 N 0.71244(9) 0.18864(3) 0.49217(7) 0.02120(16) Uani 1 1 d . . . . .
C25 C 0.70984(12) 0.14008(4) 0.41803(8) 0.02263(19) Uani 1 1 d . . . . .
C17 C 0.56982(11) 0.18638(4) 0.53599(8) 0.02216(18) Uani 1 1 d . . . . .
C4 C 0.69518(11) 0.36787(4) 0.49207(8) 0.02287(19) Uani 1 1 d . . . . .
C9 C 0.82168(11) 0.27917(4) 0.60187(8) 0.02146(18) Uani 1 1 d . . . . .
C16 C 0.83258(11) 0.23187(4) 0.51306(8) 0.02311(19) Uani 1 1 d . . . . .
C20 C 0.56660(12) 0.10859(4) 0.41591(8) 0.0257(2) Uani 1 1 d . . . . .
C11 C 0.56418(11) 0.32305(4) 0.50576(9) 0.02416(19) Uani 1 1 d . . . . .
H11A H 0.465574 0.343397 0.516839 0.029 Uiso 1 1 calc R U . . .
H11B H 0.531720 0.297577 0.435711 0.029 Uiso 1 1 calc R U . . .
C10 C 0.64543(11) 0.28675(4) 0.61451(8) 0.02187(18) Uani 1 1 d . . . . .
H10 H 0.650639 0.311724 0.685018 0.026 Uiso 1 1 calc R U . . .
C8 C 0.86150(11) 0.33956(4) 0.55648(9) 0.02537(19) Uani 1 1 d . . . . .
H8A H 0.932384 0.334735 0.502008 0.030 Uiso 1 1 calc R U . . .
H8B H 0.919298 0.364664 0.622603 0.030 Uiso 1 1 calc R U . . .
C3 C 0.67587(12) 0.42502(4) 0.55462(8) 0.02435(19) Uani 1 1 d . . . . .
C5 C 0.68427(12) 0.37993(4) 0.36359(9) 0.02489(19) Uani 1 1 d . . . . .
C24 C 0.82188(13) 0.12154(5) 0.35726(9) 0.0282(2) Uani 1 1 d . . . . .
H24 H 0.918017 0.143508 0.358576 0.034 Uiso 1 1 calc R U . . .
C18 C 0.48004(12) 0.13844(4) 0.49013(9) 0.0273(2) Uani 1 1 d . . . . .
C15 C 0.95331(12) 0.26346(5) 0.71381(9) 0.0298(2) Uani 1 1 d . . . . .
H15A H 0.944693 0.221735 0.731602 0.045 Uiso 1 1 calc R U . . .
H15B H 0.937066 0.287203 0.779156 0.045 Uiso 1 1 calc R U . . .
H15C H 1.062126 0.271434 0.702096 0.045 Uiso 1 1 calc R U . . .
C12 C 0.55106(11) 0.23028(4) 0.62754(8) 0.02333(19) Uani 1 1 d . . . . .
C13 C 0.37041(13) 0.24660(5) 0.61575(11) 0.0327(2) Uani 1 1 d . . . . .
H13A H 0.317014 0.255385 0.533626 0.049 Uiso 1 1 calc R U . . .
H13B H 0.364983 0.281184 0.663997 0.049 Uiso 1 1 calc R U . . .
H13C H 0.314335 0.213619 0.642108 0.049 Uiso 1 1 calc R U . . .
C6 C 0.51574(14) 0.41735(5) 0.18676(9) 0.0301(2) Uani 1 1 d . . . . .
H6A H 0.504977 0.380928 0.139647 0.036 Uiso 1 1 calc R U . . .
H6B H 0.611048 0.439744 0.175419 0.036 Uiso 1 1 calc R U . . .
C21 C 0.53400(14) 0.05655(5) 0.35140(10) 0.0347(2) Uani 1 1 d . . . . .
H21 H 0.437343 0.034665 0.348914 0.042 Uiso 1 1 calc R U . . .
C2 C 0.75639(13) 0.52429(4) 0.58167(9) 0.0284(2) Uani 1 1 d . . . . .
H2A H 0.814622 0.519416 0.665240 0.034 Uiso 1 1 calc R U . . .
H2B H 0.642648 0.536909 0.576994 0.034 Uiso 1 1 calc R U . . .
C23 C 0.78704(14) 0.06948(5) 0.29453(10) 0.0348(2) Uani 1 1 d . . . . .
H23 H 0.861756 0.055305 0.252841 0.042 Uiso 1 1 calc R U . . .
C14 C 0.61717(15) 0.20224(5) 0.74935(9) 0.0341(2) Uani 1 1 d . . . . .
H14A H 0.547495 0.168989 0.757998 0.051 Uiso 1 1 calc R U . . .
H14B H 0.616561 0.231480 0.810123 0.051 Uiso 1 1 calc R U . . .
H14C H 0.729468 0.188435 0.757317 0.051 Uiso 1 1 calc R U . . .
C7 C 0.36278(15) 0.45349(5) 0.14912(10) 0.0352(2) Uani 1 1 d . . . . .
H7A H 0.344127 0.463720 0.066137 0.053 Uiso 1 1 calc R U . . .
H7B H 0.374966 0.489488 0.196031 0.053 Uiso 1 1 calc R U . . .
H7C H 0.269275 0.430896 0.160577 0.053 Uiso 1 1 calc R U . . .
C22 C 0.64516(15) 0.03757(5) 0.29131(11) 0.0383(3) Uani 1 1 d . . . . .
H22 H 0.624508 0.002252 0.247175 0.046 Uiso 1 1 calc R U . . .
C1 C 0.84102(18) 0.56912(5) 0.52621(12) 0.0413(3) Uani 1 1 d . . . . .
H1A H 0.777216 0.576185 0.445597 0.062 Uiso 1 1 calc R U . . .
H1B H 0.950380 0.554846 0.525691 0.062 Uiso 1 1 calc R U . . .
H1C H 0.851116 0.605800 0.570863 0.062 Uiso 1 1 calc R U . . .
C19 C 0.32281(16) 0.11567(6) 0.51107(14) 0.0469(3) Uani 1 1 d . . . . .
H19A H 0.325338 0.120191 0.594046 0.070 Uiso 1 1 calc R U . . .
H19B H 0.310233 0.074040 0.489629 0.070 Uiso 1 1 calc R U . . .
H19C H 0.230324 0.137914 0.463195 0.070 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 C3 1.3304(12) . ?
O1 C2 1.4580(11) . ?
O3 C5 1.3367(12) . ?
O3 C6 1.4585(12) . ?
O2 C3 1.2020(12) . ?
O5 C16 1.2109(12) . ?
O4 C5 1.1965(12) . ?
N1 C25 1.4074(12) . ?
N1 C17 1.4272(11) . ?
N1 C16 1.3894(12) . ?
C25 C20 1.4003(13) . ?
C25 C24 1.3905(13) . ?
C17 C18 1.3601(13) . ?
C17 C12 1.5103(13) . ?
C4 C11 1.5432(13) . ?
C4 C8 1.5555(13) . ?
C4 C3 1.5257(13) . ?
C4 C5 1.5213(13) . ?
C9 C16 1.5225(13) . ?
C9 C10 1.5421(12) . ?
C9 C8 1.5440(13) . ?
C9 C15 1.5362(13) . ?
C20 C18 1.4459(14) . ?
C20 C21 1.3977(14) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C10 1.5340(13) . ?
C10 H10 1.0000 . ?
C10 C12 1.5408(13) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C24 H24 0.9500 . ?
C24 C23 1.3891(15) . ?
C18 C19 1.5029(14) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C12 C13 1.5406(14) . ?
C12 C14 1.5422(14) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.4996(15) . ?
C21 H21 0.9500 . ?
C21 C22 1.3822(17) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C1 1.4900(16) . ?
C23 H23 0.9500 . ?
C23 C22 1.3929(17) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C22 H22 0.9500 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 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
C3 O1 C2 115.47(7) . . ?
C5 O3 C6 115.51(8) . . ?
C25 N1 C17 108.45(7) . . ?
C16 N1 C25 124.20(8) . . ?
C16 N1 C17 127.30(8) . . ?
C20 C25 N1 106.85(8) . . ?
C24 C25 N1 130.92(9) . . ?
C24 C25 C20 122.20(9) . . ?
N1 C17 C12 119.19(8) . . ?
C18 C17 N1 108.68(8) . . ?
C18 C17 C12 131.83(8) . . ?
C11 C4 C8 104.82(7) . . ?
C3 C4 C11 110.23(8) . . ?
C3 C4 C8 108.15(8) . . ?
C5 C4 C11 111.18(8) . . ?
C5 C4 C8 112.33(8) . . ?
C5 C4 C3 109.99(8) . . ?
C16 C9 C10 112.04(7) . . ?
C16 C9 C8 109.54(8) . . ?
C16 C9 C15 105.69(8) . . ?
C10 C9 C8 103.57(7) . . ?
C15 C9 C10 116.51(8) . . ?
C15 C9 C8 109.42(8) . . ?
O5 C16 N1 120.97(9) . . ?
O5 C16 C9 121.91(8) . . ?
N1 C16 C9 117.00(8) . . ?
C25 C20 C18 108.41(8) . . ?
C21 C20 C25 119.54(9) . . ?
C21 C20 C18 132.02(10) . . ?
C4 C11 H11A 110.7 . . ?
C4 C11 H11B 110.7 . . ?
H11A C11 H11B 108.8 . . ?
C10 C11 C4 105.37(7) . . ?
C10 C11 H11A 110.7 . . ?
C10 C11 H11B 110.7 . . ?
C9 C10 H10 107.8 . . ?
C11 C10 C9 102.44(7) . . ?
C11 C10 H10 107.8 . . ?
C11 C10 C12 113.66(8) . . ?
C12 C10 C9 116.88(8) . . ?
C12 C10 H10 107.8 . . ?
C4 C8 H8A 110.4 . . ?
C4 C8 H8B 110.4 . . ?
C9 C8 C4 106.84(7) . . ?
C9 C8 H8A 110.4 . . ?
C9 C8 H8B 110.4 . . ?
H8A C8 H8B 108.6 . . ?
O1 C3 C4 111.44(8) . . ?
O2 C3 O1 124.24(9) . . ?
O2 C3 C4 124.25(9) . . ?
O3 C5 C4 110.80(8) . . ?
O4 C5 O3 123.59(10) . . ?
O4 C5 C4 125.59(9) . . ?
C25 C24 H24 121.5 . . ?
C23 C24 C25 117.07(10) . . ?
C23 C24 H24 121.5 . . ?
C17 C18 C20 107.61(8) . . ?
C17 C18 C19 129.58(10) . . ?
C20 C18 C19 122.77(9) . . ?
C9 C15 H15A 109.5 . . ?
C9 C15 H15B 109.5 . . ?
C9 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C12 C10 109.26(7) . . ?
C17 C12 C13 112.15(8) . . ?
C17 C12 C14 108.32(8) . . ?
C10 C12 C14 111.44(8) . . ?
C13 C12 C10 108.33(8) . . ?
C13 C12 C14 107.36(8) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O3 C6 H6A 110.2 . . ?
O3 C6 H6B 110.2 . . ?
O3 C6 C7 107.70(8) . . ?
H6A C6 H6B 108.5 . . ?
C7 C6 H6A 110.2 . . ?
C7 C6 H6B 110.2 . . ?
C20 C21 H21 120.7 . . ?
C22 C21 C20 118.69(10) . . ?
C22 C21 H21 120.7 . . ?
O1 C2 H2A 110.1 . . ?
O1 C2 H2B 110.1 . . ?
O1 C2 C1 108.15(8) . . ?
H2A C2 H2B 108.4 . . ?
C1 C2 H2A 110.1 . . ?
C1 C2 H2B 110.1 . . ?
C24 C23 H23 119.2 . . ?
C24 C23 C22 121.56(10) . . ?
C22 C23 H23 119.2 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C21 C22 C23 120.94(10) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 H22 119.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C25 C20 C18 -0.01(11) . . . . ?
N1 C25 C20 C21 -178.02(9) . . . . ?
N1 C25 C24 C23 177.15(10) . . . . ?
N1 C17 C18 C20 0.55(11) . . . . ?
N1 C17 C18 C19 178.18(12) . . . . ?
N1 C17 C12 C10 27.29(11) . . . . ?
N1 C17 C12 C13 147.41(9) . . . . ?
N1 C17 C12 C14 -94.28(10) . . . . ?
C25 N1 C17 C18 -0.57(11) . . . . ?
C25 N1 C17 C12 173.92(8) . . . . ?
C25 N1 C16 O5 -0.28(15) . . . . ?
C25 N1 C16 C9 -176.24(8) . . . . ?
C25 C20 C18 C17 -0.34(11) . . . . ?
C25 C20 C18 C19 -178.17(11) . . . . ?
C25 C20 C21 C22 0.09(16) . . . . ?
C25 C24 C23 C22 0.80(16) . . . . ?
C17 N1 C25 C20 0.34(10) . . . . ?
C17 N1 C25 C24 -177.81(10) . . . . ?
C17 N1 C16 O5 -177.43(10) . . . . ?
C17 N1 C16 C9 6.62(14) . . . . ?
C4 C11 C10 C9 -39.39(9) . . . . ?
C4 C11 C10 C12 -166.42(7) . . . . ?
C9 C10 C12 C17 -47.17(11) . . . . ?
C9 C10 C12 C13 -169.61(8) . . . . ?
C9 C10 C12 C14 72.49(10) . . . . ?
C16 N1 C25 C20 -177.27(9) . . . . ?
C16 N1 C25 C24 4.58(16) . . . . ?
C16 N1 C17 C18 176.94(9) . . . . ?
C16 N1 C17 C12 -8.57(14) . . . . ?
C16 C9 C10 C11 -78.30(9) . . . . ?
C16 C9 C10 C12 46.63(11) . . . . ?
C16 C9 C8 C4 94.14(9) . . . . ?
C20 C25 C24 C23 -0.76(15) . . . . ?
C20 C21 C22 C23 -0.05(18) . . . . ?
C11 C4 C8 C9 1.50(10) . . . . ?
C11 C4 C3 O1 -163.37(8) . . . . ?
C11 C4 C3 O2 19.59(14) . . . . ?
C11 C4 C5 O3 61.57(10) . . . . ?
C11 C4 C5 O4 -116.94(12) . . . . ?
C11 C10 C12 C17 71.90(10) . . . . ?
C11 C10 C12 C13 -50.55(10) . . . . ?
C11 C10 C12 C14 -168.44(8) . . . . ?
C10 C9 C16 O5 159.68(9) . . . . ?
C10 C9 C16 N1 -24.41(11) . . . . ?
C10 C9 C8 C4 -25.54(9) . . . . ?
C8 C4 C11 C10 23.43(9) . . . . ?
C8 C4 C3 O1 82.57(10) . . . . ?
C8 C4 C3 O2 -94.47(12) . . . . ?
C8 C4 C5 O3 178.68(8) . . . . ?
C8 C4 C5 O4 0.17(14) . . . . ?
C8 C9 C16 O5 45.33(12) . . . . ?
C8 C9 C16 N1 -138.76(8) . . . . ?
C8 C9 C10 C11 39.66(9) . . . . ?
C8 C9 C10 C12 164.59(8) . . . . ?
C3 O1 C2 C1 -176.45(9) . . . . ?
C3 C4 C11 C10 -92.73(9) . . . . ?
C3 C4 C8 C9 119.09(8) . . . . ?
C3 C4 C5 O3 -60.81(10) . . . . ?
C3 C4 C5 O4 120.68(12) . . . . ?
C5 O3 C6 C7 -168.59(9) . . . . ?
C5 C4 C11 C10 145.03(8) . . . . ?
C5 C4 C8 C9 -119.34(8) . . . . ?
C5 C4 C3 O1 -40.43(11) . . . . ?
C5 C4 C3 O2 142.53(11) . . . . ?
C24 C25 C20 C18 178.34(9) . . . . ?
C24 C25 C20 C21 0.33(15) . . . . ?
C24 C23 C22 C21 -0.41(19) . . . . ?
C18 C17 C12 C10 -159.73(10) . . . . ?
C18 C17 C12 C13 -39.61(15) . . . . ?
C18 C17 C12 C14 78.70(13) . . . . ?
C18 C20 C21 C22 -177.37(11) . . . . ?
C15 C9 C16 O5 -72.45(12) . . . . ?
C15 C9 C16 N1 103.46(9) . . . . ?
C15 C9 C10 C11 159.83(8) . . . . ?
C15 C9 C10 C12 -75.24(11) . . . . ?
C15 C9 C8 C4 -150.43(8) . . . . ?
C12 C17 C18 C20 -172.98(10) . . . . ?
C12 C17 C18 C19 4.6(2) . . . . ?
C6 O3 C5 O4 -2.44(15) . . . . ?
C6 O3 C5 C4 179.02(8) . . . . ?
C21 C20 C18 C17 177.33(11) . . . . ?
C21 C20 C18 C19 -0.50(19) . . . . ?
C2 O1 C3 O2 2.21(15) . . . . ?
C2 O1 C3 C4 -174.83(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
