# 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 
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data_240507cyf
_database_code_depnum_ccdc_archive 'CCDC 2355497'
loop_
_audit_author_name
_audit_author_address
'JiangTao Hu'
;East China University of Science and Technology
China
;
_audit_update_record             
;
2024-05-15 deposited with the CCDC.	2024-09-20 downloaded from the CCDC.
;
_audit_creation_date             2024-05-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H29 N O3'
_chemical_formula_sum            'C27 H29 N O3'
_chemical_formula_weight         415.51
_chemical_absolute_configuration rmad
_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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   11.3423(2)
_cell_length_b                   13.4728(2)
_cell_length_c                   14.6164(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2233.57(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9976
_cell_measurement_temperature    170.00
_cell_measurement_theta_max      54.915
_cell_measurement_theta_min      4.434
_shelx_estimated_absorpt_T_max   0.980
_shelx_estimated_absorpt_T_min   0.935
_exptl_absorpt_coefficient_mu    0.403
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.6486
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1533 before and 0.0589 after correction.
The Ratio of minimum to maximum transmission is 0.8639.
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    1.236
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_av_unetI/netI     0.0247
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            28341
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.890
_diffrn_reflns_theta_min         3.882
_diffrn_ambient_temperature      170.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker D8 Venture'
_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             0.1995708
_diffrn_source_voltage           69.78
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.765
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                4167
_reflns_number_total             4228
_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  (Sheldrick, 2015)'
_refine_diff_density_max         0.306
_refine_diff_density_min         -0.353
_refine_diff_density_rms         0.034
_refine_ls_abs_structure_details 
;
 Flack x determined using 1794 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.05(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         4228
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0299
_refine_ls_R_factor_gt           0.0295
_refine_ls_restrained_S_all      1.046
_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)+(0.0445P)²+0.4009P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0790
_refine_ls_wR_factor_ref         0.0794
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C18(H18)
2.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B)
2.c Aromatic/amide H refined with riding coordinates:
 N1(H1), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C12(H12), C13(H13),
 C14(H14), C15(H15), C16(H16), C22(H22), C23(H23), C25(H25), C26(H26)
2.d Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), 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 0.44546(12) 0.54431(9) 0.61517(9) 0.0313(3) Uani 1 1 d . . . . .
O2 O 0.54416(11) 0.40415(9) 0.58345(8) 0.0258(3) Uani 1 1 d . . . . .
O3 O 1.03758(11) 0.51152(10) 0.69417(10) 0.0328(3) Uani 1 1 d . . . . .
N1 N 0.58287(12) 0.36649(10) 0.76050(9) 0.0200(3) Uani 1 1 d . . . . .
H1 H 0.577846 0.306452 0.783897 0.024 Uiso 1 1 calc R U . . .
C1 C 0.47523(13) 0.42007(11) 0.73685(11) 0.0195(3) Uani 1 1 d . . . . .
C2 C 0.37071(14) 0.34436(12) 0.73741(11) 0.0211(3) Uani 1 1 d . . . . .
C3 C 0.28057(15) 0.34767(14) 0.66152(12) 0.0289(4) Uani 1 1 d . . . . .
H3A H 0.197453 0.333482 0.677518 0.035 Uiso 1 1 calc R U . . .
H3B H 0.291463 0.397745 0.612670 0.035 Uiso 1 1 calc R U . . .
C4 C 0.36745(16) 0.26307(14) 0.66613(12) 0.0282(4) Uani 1 1 d . . . . .
H4A H 0.431512 0.261434 0.620146 0.034 Uiso 1 1 calc R U . . .
H4B H 0.337491 0.197163 0.685003 0.034 Uiso 1 1 calc R U . . .
C5 C 0.32422(14) 0.31639(12) 0.83095(11) 0.0216(3) Uani 1 1 d . . . . .
C6 C 0.38226(15) 0.24697(13) 0.88525(12) 0.0264(4) Uani 1 1 d . . . . .
H6 H 0.454274 0.218682 0.864728 0.032 Uiso 1 1 calc R U . . .
C7 C 0.33554(18) 0.21866(15) 0.96947(13) 0.0342(4) Uani 1 1 d . . . . .
H7 H 0.376459 0.172018 1.006448 0.041 Uiso 1 1 calc R U . . .
C8 C 0.22984(18) 0.25819(16) 0.99946(14) 0.0365(4) Uani 1 1 d . . . . .
H8 H 0.197110 0.237486 1.056156 0.044 Uiso 1 1 calc R U . . .
C9 C 0.17224(18) 0.32771(16) 0.94676(14) 0.0357(4) Uani 1 1 d . . . . .
H9 H 0.100330 0.355775 0.967750 0.043 Uiso 1 1 calc R U . . .
C10 C 0.21868(16) 0.35696(14) 0.86317(13) 0.0285(4) Uani 1 1 d . . . . .
H10 H 0.178311 0.405085 0.827457 0.034 Uiso 1 1 calc R U . . .
C11 C 0.44804(14) 0.50074(12) 0.80838(11) 0.0220(3) Uani 1 1 d . . . . .
C12 C 0.50702(16) 0.50108(13) 0.89180(12) 0.0263(4) Uani 1 1 d . . . . .
H12 H 0.569351 0.455255 0.901826 0.032 Uiso 1 1 calc R U . . .
C13 C 0.4763(2) 0.56738(15) 0.96086(14) 0.0376(5) Uani 1 1 d . . . . .
H13 H 0.517657 0.566617 1.017395 0.045 Uiso 1 1 calc R U . . .
C14 C 0.3859(2) 0.63416(15) 0.94713(15) 0.0420(5) Uani 1 1 d . . . . .
H14 H 0.364643 0.679416 0.994159 0.050 Uiso 1 1 calc R U . . .
C15 C 0.32635(19) 0.63493(14) 0.86458(15) 0.0395(5) Uani 1 1 d . . . . .
H15 H 0.264276 0.681128 0.855047 0.047 Uiso 1 1 calc R U . . .
C16 C 0.35630(16) 0.56899(13) 0.79561(14) 0.0314(4) Uani 1 1 d . . . . .
H16 H 0.314380 0.570066 0.739350 0.038 Uiso 1 1 calc R U . . .
C17 C 0.48534(14) 0.46546(12) 0.63897(12) 0.0220(3) Uani 1 1 d . . . . .
C18 C 0.56533(18) 0.43694(15) 0.48893(13) 0.0337(4) Uani 1 1 d . . . . .
H18 H 0.546270 0.509194 0.483816 0.040 Uiso 1 1 calc R U . . .
C19 C 0.6937(2) 0.4221(2) 0.47055(15) 0.0476(6) Uani 1 1 d . . . . .
H19A H 0.740025 0.460095 0.515013 0.071 Uiso 1 1 calc R U . . .
H19B H 0.712255 0.445022 0.408569 0.071 Uiso 1 1 calc R U . . .
H19C H 0.713035 0.351454 0.476014 0.071 Uiso 1 1 calc R U . . .
C20 C 0.4850(3) 0.3796(3) 0.42777(16) 0.0738(11) Uani 1 1 d . . . . .
H20A H 0.499232 0.398560 0.364008 0.111 Uiso 1 1 calc R U . . .
H20B H 0.402867 0.394025 0.443873 0.111 Uiso 1 1 calc R U . . .
H20C H 0.500012 0.308388 0.435275 0.111 Uiso 1 1 calc R U . . .
C21 C 0.69504(14) 0.40957(12) 0.74639(10) 0.0197(3) Uani 1 1 d . . . . .
C22 C 0.79507(15) 0.35001(13) 0.75828(12) 0.0248(4) Uani 1 1 d . . . . .
H22 H 0.785895 0.283482 0.778601 0.030 Uiso 1 1 calc R U . . .
C23 C 0.90686(15) 0.38619(13) 0.74101(13) 0.0271(4) Uani 1 1 d . . . . .
H23 H 0.973356 0.344225 0.749075 0.033 Uiso 1 1 calc R U . . .
C24 C 0.92286(14) 0.48380(13) 0.71184(11) 0.0241(3) Uani 1 1 d . . . . .
C25 C 0.82553(15) 0.54528(12) 0.70384(11) 0.0231(3) Uani 1 1 d . . . . .
H25 H 0.835428 0.612666 0.686298 0.028 Uiso 1 1 calc R U . . .
C26 C 0.71259(14) 0.50813(12) 0.72162(11) 0.0219(3) Uani 1 1 d . . . . .
H26 H 0.646535 0.551144 0.716652 0.026 Uiso 1 1 calc R U . . .
C27 C 1.05521(18) 0.60471(15) 0.65050(16) 0.0386(5) Uani 1 1 d . . . . .
H27A H 1.004936 0.608929 0.596116 0.058 Uiso 1 1 calc R U . . .
H27B H 1.138050 0.611064 0.632363 0.058 Uiso 1 1 calc R U . . .
H27C H 1.034806 0.658327 0.692952 0.058 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 C17 1.206(2) . ?
O2 C17 1.336(2) . ?
O2 C18 1.470(2) . ?
O3 C24 1.378(2) . ?
O3 C27 1.422(2) . ?
N1 H1 0.8800 . ?
N1 C1 1.4598(19) . ?
N1 C21 1.414(2) . ?
C1 C2 1.564(2) . ?
C1 C11 1.539(2) . ?
C1 C17 1.560(2) . ?
C2 C3 1.509(2) . ?
C2 C4 1.512(2) . ?
C2 C5 1.513(2) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.508(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.392(2) . ?
C5 C10 1.398(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.393(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.383(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.377(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.388(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.391(2) . ?
C11 C16 1.401(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.392(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.379(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.383(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.386(3) . ?
C16 H16 0.9500 . ?
C18 H18 1.0000 . ?
C18 C19 1.494(3) . ?
C18 C20 1.493(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.401(2) . ?
C21 C26 1.391(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.382(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.394(2) . ?
C24 C25 1.385(2) . ?
C25 H25 0.9500 . ?
C25 C26 1.400(2) . ?
C26 H26 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 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
C17 O2 C18 117.80(14) . . ?
C24 O3 C27 117.13(14) . . ?
C1 N1 H1 119.5 . . ?
C21 N1 H1 119.5 . . ?
C21 N1 C1 121.00(13) . . ?
N1 C1 C2 108.07(12) . . ?
N1 C1 C11 110.84(13) . . ?
N1 C1 C17 110.46(13) . . ?
C11 C1 C2 107.77(12) . . ?
C11 C1 C17 111.15(13) . . ?
C17 C1 C2 108.43(12) . . ?
C3 C2 C1 119.36(14) . . ?
C3 C2 C4 59.89(12) . . ?
C3 C2 C5 115.82(13) . . ?
C4 C2 C1 119.16(13) . . ?
C4 C2 C5 115.70(14) . . ?
C5 C2 C1 115.55(13) . . ?
C2 C3 H3A 117.8 . . ?
C2 C3 H3B 117.8 . . ?
H3A C3 H3B 114.9 . . ?
C4 C3 C2 60.15(11) . . ?
C4 C3 H3A 117.8 . . ?
C4 C3 H3B 117.8 . . ?
C2 C4 H4A 117.8 . . ?
C2 C4 H4B 117.8 . . ?
C3 C4 C2 59.96(11) . . ?
C3 C4 H4A 117.8 . . ?
C3 C4 H4B 117.8 . . ?
H4A C4 H4B 114.9 . . ?
C6 C5 C2 121.18(15) . . ?
C6 C5 C10 118.40(16) . . ?
C10 C5 C2 120.36(15) . . ?
C5 C6 H6 119.7 . . ?
C5 C6 C7 120.51(17) . . ?
C7 C6 H6 119.7 . . ?
C6 C7 H7 119.9 . . ?
C8 C7 C6 120.28(18) . . ?
C8 C7 H7 119.9 . . ?
C7 C8 H8 120.1 . . ?
C9 C8 C7 119.72(18) . . ?
C9 C8 H8 120.1 . . ?
C8 C9 H9 119.8 . . ?
C8 C9 C10 120.36(18) . . ?
C10 C9 H9 119.8 . . ?
C5 C10 H10 119.6 . . ?
C9 C10 C5 120.71(18) . . ?
C9 C10 H10 119.6 . . ?
C12 C11 C1 120.10(15) . . ?
C12 C11 C16 118.16(16) . . ?
C16 C11 C1 121.44(15) . . ?
C11 C12 H12 119.4 . . ?
C11 C12 C13 121.17(18) . . ?
C13 C12 H12 119.4 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 119.9(2) . . ?
C14 C13 H13 120.0 . . ?
C13 C14 H14 120.2 . . ?
C13 C14 C15 119.69(18) . . ?
C15 C14 H14 120.2 . . ?
C14 C15 H15 119.7 . . ?
C14 C15 C16 120.67(19) . . ?
C16 C15 H15 119.7 . . ?
C11 C16 H16 119.8 . . ?
C15 C16 C11 120.38(19) . . ?
C15 C16 H16 119.8 . . ?
O1 C17 O2 123.83(16) . . ?
O1 C17 C1 125.61(15) . . ?
O2 C17 C1 110.56(13) . . ?
O2 C18 H18 109.1 . . ?
O2 C18 C19 106.74(17) . . ?
O2 C18 C20 107.91(17) . . ?
C19 C18 H18 109.1 . . ?
C20 C18 H18 109.1 . . ?
C20 C18 C19 114.7(2) . . ?
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 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 N1 118.41(14) . . ?
C26 C21 N1 123.98(15) . . ?
C26 C21 C22 117.61(15) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 C21 121.24(15) . . ?
C23 C22 H22 119.4 . . ?
C22 C23 H23 119.7 . . ?
C22 C23 C24 120.54(16) . . ?
C24 C23 H23 119.7 . . ?
O3 C24 C23 115.84(15) . . ?
O3 C24 C25 125.07(15) . . ?
C25 C24 C23 119.09(15) . . ?
C24 C25 H25 120.0 . . ?
C24 C25 C26 119.99(15) . . ?
C26 C25 H25 120.0 . . ?
C21 C26 C25 121.39(15) . . ?
C21 C26 H26 119.3 . . ?
C25 C26 H26 119.3 . . ?
O3 C27 H27A 109.5 . . ?
O3 C27 H27B 109.5 . . ?
O3 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
O3 C24 C25 C26 178.49(16) . . . . ?
N1 C1 C2 C3 -136.71(15) . . . . ?
N1 C1 C2 C4 -66.90(18) . . . . ?
N1 C1 C2 C5 77.92(17) . . . . ?
N1 C1 C11 C12 -13.4(2) . . . . ?
N1 C1 C11 C16 173.10(15) . . . . ?
N1 C1 C17 O1 -143.73(16) . . . . ?
N1 C1 C17 O2 36.83(17) . . . . ?
N1 C21 C22 C23 176.65(16) . . . . ?
N1 C21 C26 C25 -176.55(15) . . . . ?
C1 N1 C21 C22 -171.26(14) . . . . ?
C1 N1 C21 C26 9.0(2) . . . . ?
C1 C2 C3 C4 108.67(16) . . . . ?
C1 C2 C4 C3 -109.00(16) . . . . ?
C1 C2 C5 C6 -79.50(19) . . . . ?
C1 C2 C5 C10 103.21(17) . . . . ?
C1 C11 C12 C13 -173.90(16) . . . . ?
C1 C11 C16 C15 173.94(16) . . . . ?
C2 C1 C11 C12 104.71(16) . . . . ?
C2 C1 C11 C16 -68.83(19) . . . . ?
C2 C1 C17 O1 98.02(18) . . . . ?
C2 C1 C17 O2 -81.42(15) . . . . ?
C2 C5 C6 C7 -177.10(16) . . . . ?
C2 C5 C10 C9 176.55(16) . . . . ?
C3 C2 C5 C6 133.87(17) . . . . ?
C3 C2 C5 C10 -43.4(2) . . . . ?
C4 C2 C5 C6 66.6(2) . . . . ?
C4 C2 C5 C10 -110.74(18) . . . . ?
C5 C2 C3 C4 -106.05(16) . . . . ?
C5 C2 C4 C3 106.24(16) . . . . ?
C5 C6 C7 C8 1.0(3) . . . . ?
C6 C5 C10 C9 -0.8(3) . . . . ?
C6 C7 C8 C9 -1.7(3) . . . . ?
C7 C8 C9 C10 1.1(3) . . . . ?
C8 C9 C10 C5 0.2(3) . . . . ?
C10 C5 C6 C7 0.2(3) . . . . ?
C11 C1 C2 C3 103.45(17) . . . . ?
C11 C1 C2 C4 173.26(15) . . . . ?
C11 C1 C2 C5 -41.92(18) . . . . ?
C11 C1 C17 O1 -20.3(2) . . . . ?
C11 C1 C17 O2 160.30(13) . . . . ?
C11 C12 C13 C14 0.1(3) . . . . ?
C12 C11 C16 C15 0.3(3) . . . . ?
C12 C13 C14 C15 -0.1(3) . . . . ?
C13 C14 C15 C16 0.3(3) . . . . ?
C14 C15 C16 C11 -0.3(3) . . . . ?
C16 C11 C12 C13 -0.2(2) . . . . ?
C17 O2 C18 C19 129.97(18) . . . . ?
C17 O2 C18 C20 -106.3(2) . . . . ?
C17 C1 C2 C3 -16.96(19) . . . . ?
C17 C1 C2 C4 52.85(19) . . . . ?
C17 C1 C2 C5 -162.33(13) . . . . ?
C17 C1 C11 C12 -136.61(15) . . . . ?
C17 C1 C11 C16 49.85(19) . . . . ?
C18 O2 C17 O1 2.6(2) . . . . ?
C18 O2 C17 C1 -177.99(14) . . . . ?
C21 N1 C1 C2 166.12(14) . . . . ?
C21 N1 C1 C11 -75.99(18) . . . . ?
C21 N1 C1 C17 47.66(19) . . . . ?
C21 C22 C23 C24 0.5(3) . . . . ?
C22 C21 C26 C25 3.7(2) . . . . ?
C22 C23 C24 O3 -178.29(17) . . . . ?
C22 C23 C24 C25 2.5(3) . . . . ?
C23 C24 C25 C26 -2.4(2) . . . . ?
C24 C25 C26 C21 -0.8(2) . . . . ?
C26 C21 C22 C23 -3.6(2) . . . . ?
C27 O3 C24 C23 170.14(16) . . . . ?
C27 O3 C24 C25 -10.7(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
