# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 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_zz
_audit_block_doi                 10.5517/ccdc.csd.cc2j57ts
_database_code_depnum_ccdc_archive 'CCDC 2328745'
loop_
_audit_author_name
_audit_author_address
zz
;School of Chemistry and Chemical Engineering, Shandong University of Technology
China
;
_audit_update_record             
;
2024-01-27 deposited with the CCDC.	2024-03-07 downloaded from the CCDC.
;
_audit_creation_date             2023-04-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H26 O'
_chemical_formula_sum            'C45 H26 O'
_chemical_formula_weight         582.66
_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 0.0033 0.0016 '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'
O O 0.0106 0.0060 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.7621(8)
_cell_length_b                   10.6742(11)
_cell_length_c                   16.7270(18)
_cell_angle_alpha                80.613(3)
_cell_angle_beta                 82.954(3)
_cell_angle_gamma                70.163(3)
_cell_volume                     1448.1(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7188
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.09
_cell_measurement_theta_min      2.47
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             608
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0733
_diffrn_reflns_av_unetI/netI     0.0527
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            27715
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         2.249
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3712
_reflns_number_total             5686
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.173
_refine_diff_density_min         -0.162
_refine_diff_density_rms         0.035
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         5686
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0856
_refine_ls_R_factor_gt           0.0466
_refine_ls_restrained_S_all      1.070
_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)+(0.0548P)²+0.0989P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1156
_refine_ls_wR_factor_ref         0.1295
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C7(H7), C8(H8), C12(H12), C13(H13), C15(H15),
 C16(H16), C18(H18), C19(H19), C21(H21), C22(H22), C25(H25), C26(H26), C28(H28),
  C29(H29), C31(H31), C32(H32), C36(H36), C37(H37), C41(H41), C42(H42),
 C43(H43), C44(H44), C45(H45)
;
_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 0.44945(16) -0.09440(13) 0.13054(8) 0.0572(4) Uani 1 1 d . . . . .
C1 C -0.2148(3) 0.4938(2) 0.63844(13) 0.0616(6) Uani 1 1 d . . . . .
H1 H -0.130440 0.520187 0.650743 0.074 Uiso 1 1 calc R . . . .
C2 C -0.3684(3) 0.5445(2) 0.67585(14) 0.0709(7) Uani 1 1 d . . . . .
H2 H -0.387339 0.606272 0.712253 0.085 Uiso 1 1 calc R . . . .
C3 C -0.4938(3) 0.5042(2) 0.65961(13) 0.0658(6) Uani 1 1 d . . . . .
H3 H -0.596892 0.540818 0.684615 0.079 Uiso 1 1 calc R . . . .
C4 C -0.4699(2) 0.4099(2) 0.60660(12) 0.0540(5) Uani 1 1 d . . . . .
C5 C -0.3132(2) 0.36029(18) 0.56568(10) 0.0440(4) Uani 1 1 d . . . . .
C6 C -0.1848(2) 0.40301(18) 0.58212(11) 0.0465(5) Uani 1 1 d . . . . .
C7 C -0.0306(2) 0.3511(2) 0.54013(11) 0.0508(5) Uani 1 1 d . . . . .
H7 H 0.055900 0.375408 0.551739 0.061 Uiso 1 1 calc R . . . .
C8 C -0.0055(2) 0.26734(19) 0.48372(11) 0.0453(4) Uani 1 1 d . . . . .
H8 H 0.096944 0.237606 0.456705 0.054 Uiso 1 1 calc R . . . .
C9 C -0.1320(2) 0.22301(17) 0.46431(10) 0.0397(4) Uani 1 1 d . . . . .
C10 C -0.2856(2) 0.26694(18) 0.50907(10) 0.0415(4) Uani 1 1 d . . . . .
C11 C -0.4115(2) 0.2169(2) 0.49792(11) 0.0493(5) Uani 1 1 d . . . . .
C12 C -0.5667(2) 0.2661(2) 0.54225(13) 0.0638(6) Uani 1 1 d . . . . .
H12 H -0.649464 0.232912 0.536214 0.077 Uiso 1 1 calc R . . . .
C13 C -0.5939(2) 0.3591(2) 0.59216(14) 0.0665(6) Uani 1 1 d . . . . .
H13 H -0.696927 0.391528 0.618216 0.080 Uiso 1 1 calc R . . . .
C14 C -0.1080(2) 0.13426(18) 0.40640(10) 0.0415(4) Uani 1 1 d . . . . .
C15 C -0.2318(2) 0.0820(2) 0.40009(11) 0.0496(5) Uani 1 1 d . . . . .
H15 H -0.213871 0.018571 0.364904 0.060 Uiso 1 1 calc R . . . .
C16 C -0.3800(2) 0.1219(2) 0.44461(12) 0.0538(5) Uani 1 1 d . . . . .
H16 H -0.459458 0.084951 0.438913 0.065 Uiso 1 1 calc R . . . .
C17 C 0.0405(2) 0.09838(18) 0.35012(10) 0.0392(4) Uani 1 1 d . . . . .
C18 C 0.0965(2) 0.19809(18) 0.30443(10) 0.0422(4) Uani 1 1 d . . . . .
H18 H 0.043475 0.287522 0.311678 0.051 Uiso 1 1 calc R . . . .
C19 C 0.2297(2) 0.16593(17) 0.24854(10) 0.0406(4) Uani 1 1 d . . . . .
H19 H 0.266425 0.233648 0.219647 0.049 Uiso 1 1 calc R . . . .
C20 C 0.3093(2) 0.03297(17) 0.23521(10) 0.0371(4) Uani 1 1 d . . . . .
C21 C 0.2529(2) -0.06623(18) 0.28033(11) 0.0434(4) Uani 1 1 d . . . . .
H21 H 0.304226 -0.155492 0.272233 0.052 Uiso 1 1 calc R . . . .
C22 C 0.1220(2) -0.03396(18) 0.33685(11) 0.0438(4) Uani 1 1 d . . . . .
H22 H 0.087396 -0.102134 0.366722 0.053 Uiso 1 1 calc R . . . .
C23 C 0.4405(2) -0.00333(17) 0.16892(10) 0.0398(4) Uani 1 1 d . . . . .
C24 C 0.55975(19) 0.07063(16) 0.14899(10) 0.0364(4) Uani 1 1 d . . . . .
C25 C 0.6371(2) 0.07702(17) 0.07132(10) 0.0412(4) Uani 1 1 d . . . . .
H25 H 0.610453 0.038015 0.031554 0.049 Uiso 1 1 calc R . . . .
C26 C 0.7529(2) 0.14050(17) 0.05257(10) 0.0411(4) Uani 1 1 d . . . . .
H26 H 0.801654 0.144659 0.000025 0.049 Uiso 1 1 calc R . . . .
C27 C 0.7985(2) 0.19868(16) 0.11077(10) 0.0374(4) Uani 1 1 d . . . . .
C28 C 0.7232(2) 0.18892(18) 0.18903(10) 0.0415(4) Uani 1 1 d . . . . .
H28 H 0.753316 0.224416 0.229438 0.050 Uiso 1 1 calc R . . . .
C29 C 0.6047(2) 0.12752(17) 0.20788(10) 0.0396(4) Uani 1 1 d . . . . .
H29 H 0.554690 0.124232 0.260186 0.048 Uiso 1 1 calc R . . . .
C30 C 0.92537(19) 0.26431(17) 0.09068(10) 0.0375(4) Uani 1 1 d . . . . .
C31 C 1.0707(2) 0.19855(19) 0.04798(11) 0.0451(4) Uani 1 1 d . . . . .
H31 H 1.081653 0.118530 0.029012 0.054 Uiso 1 1 calc R . . . .
C32 C 1.1980(2) 0.24923(19) 0.03333(11) 0.0481(5) Uani 1 1 d . . . . .
H32 H 1.291126 0.204844 0.002823 0.058 Uiso 1 1 calc R . . . .
C33 C 1.18984(19) 0.36552(18) 0.06331(10) 0.0413(4) Uani 1 1 d . . . . .
C34 C 1.04177(19) 0.43812(17) 0.10394(10) 0.0364(4) Uani 1 1 d . . . . .
C35 C 0.90735(19) 0.38851(17) 0.11597(10) 0.0355(4) Uani 1 1 d . . . . .
C36 C 0.7564(2) 0.47281(18) 0.15095(11) 0.0422(4) Uani 1 1 d . . . . .
H36 H 0.664954 0.445740 0.156236 0.051 Uiso 1 1 calc R . . . .
C37 C 0.7438(2) 0.58988(18) 0.17627(12) 0.0474(5) Uani 1 1 d . . . . .
H37 H 0.643605 0.641834 0.197763 0.057 Uiso 1 1 calc R . . . .
C38 C 0.8799(2) 0.63611(18) 0.17097(11) 0.0464(5) Uani 1 1 d . . . . .
C39 C 1.0292(2) 0.55902(18) 0.13370(10) 0.0406(4) Uani 1 1 d . . . . .
C40 C 1.1658(2) 0.6050(2) 0.12534(11) 0.0493(5) Uani 1 1 d . . . . .
C41 C 1.3137(2) 0.5269(2) 0.08614(13) 0.0576(6) Uani 1 1 d . . . . .
H41 H 1.404660 0.554468 0.081422 0.069 Uiso 1 1 calc R . . . .
C42 C 1.3249(2) 0.4155(2) 0.05611(12) 0.0533(5) Uani 1 1 d . . . . .
H42 H 1.422715 0.368785 0.029811 0.064 Uiso 1 1 calc R . . . .
C43 C 1.1490(3) 0.7246(2) 0.15501(13) 0.0632(6) Uani 1 1 d . . . . .
H43 H 1.238004 0.754633 0.150688 0.076 Uiso 1 1 calc R . . . .
C44 C 1.0035(3) 0.7983(2) 0.19035(14) 0.0692(6) Uani 1 1 d . . . . .
H44 H 0.994439 0.878438 0.208607 0.083 Uiso 1 1 calc R . . . .
C45 C 0.8702(3) 0.7547(2) 0.19910(13) 0.0611(6) Uani 1 1 d . . . . .
H45 H 0.772880 0.805062 0.224037 0.073 Uiso 1 1 calc R . . . .


_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 C23 1.2258(19) . ?
C1 H1 0.9300 . ?
C1 C2 1.380(3) . ?
C1 C6 1.400(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.378(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.395(3) . ?
C4 C5 1.425(2) . ?
C4 C13 1.428(3) . ?
C5 C6 1.419(2) . ?
C5 C10 1.427(2) . ?
C6 C7 1.419(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.353(2) . ?
C8 H8 0.9300 . ?
C8 C9 1.433(2) . ?
C9 C10 1.425(2) . ?
C9 C14 1.412(2) . ?
C10 C11 1.422(2) . ?
C11 C12 1.439(3) . ?
C11 C16 1.394(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.342(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.398(2) . ?
C14 C17 1.485(2) . ?
C15 H15 0.9300 . ?
C15 C16 1.383(2) . ?
C16 H16 0.9300 . ?
C17 C18 1.398(2) . ?
C17 C22 1.390(2) . ?
C18 H18 0.9300 . ?
C18 C19 1.385(2) . ?
C19 H19 0.9300 . ?
C19 C20 1.394(2) . ?
C20 C21 1.392(2) . ?
C20 C23 1.492(2) . ?
C21 H21 0.9300 . ?
C21 C22 1.378(2) . ?
C22 H22 0.9300 . ?
C23 C24 1.488(2) . ?
C24 C25 1.392(2) . ?
C24 C29 1.395(2) . ?
C25 H25 0.9300 . ?
C25 C26 1.381(2) . ?
C26 H26 0.9300 . ?
C26 C27 1.398(2) . ?
C27 C28 1.396(2) . ?
C27 C30 1.483(2) . ?
C28 H28 0.9300 . ?
C28 C29 1.387(2) . ?
C29 H29 0.9300 . ?
C30 C31 1.400(2) . ?
C30 C35 1.409(2) . ?
C31 H31 0.9300 . ?
C31 C32 1.377(2) . ?
C32 H32 0.9300 . ?
C32 C33 1.390(3) . ?
C33 C34 1.421(2) . ?
C33 C42 1.440(2) . ?
C34 C35 1.428(2) . ?
C34 C39 1.423(2) . ?
C35 C36 1.441(2) . ?
C36 H36 0.9300 . ?
C36 C37 1.349(2) . ?
C37 H37 0.9300 . ?
C37 C38 1.426(2) . ?
C38 C39 1.419(2) . ?
C38 C45 1.394(3) . ?
C39 C40 1.424(2) . ?
C40 C41 1.429(3) . ?
C40 C43 1.399(3) . ?
C41 H41 0.9300 . ?
C41 C42 1.334(3) . ?
C42 H42 0.9300 . ?
C43 H43 0.9300 . ?
C43 C44 1.371(3) . ?
C44 H44 0.9300 . ?
C44 C45 1.380(3) . ?
C45 H45 0.9300 . ?

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
C2 C1 H1 119.7 . . ?
C2 C1 C6 120.6(2) . . ?
C6 C1 H1 119.7 . . ?
C1 C2 H2 119.8 . . ?
C3 C2 C1 120.4(2) . . ?
C3 C2 H2 119.8 . . ?
C2 C3 H3 119.2 . . ?
C2 C3 C4 121.6(2) . . ?
C4 C3 H3 119.2 . . ?
C3 C4 C5 118.3(2) . . ?
C3 C4 C13 123.4(2) . . ?
C5 C4 C13 118.33(19) . . ?
C4 C5 C10 119.89(18) . . ?
C6 C5 C4 119.74(18) . . ?
C6 C5 C10 120.36(16) . . ?
C1 C6 C5 119.23(18) . . ?
C1 C6 C7 122.82(18) . . ?
C7 C6 C5 117.95(17) . . ?
C6 C7 H7 119.0 . . ?
C8 C7 C6 121.96(17) . . ?
C8 C7 H7 119.0 . . ?
C7 C8 H8 119.0 . . ?
C7 C8 C9 122.01(17) . . ?
C9 C8 H8 119.0 . . ?
C10 C9 C8 117.26(16) . . ?
C14 C9 C8 122.95(16) . . ?
C14 C9 C10 119.72(16) . . ?
C9 C10 C5 120.24(16) . . ?
C11 C10 C5 119.76(16) . . ?
C11 C10 C9 119.99(17) . . ?
C10 C11 C12 118.69(18) . . ?
C16 C11 C10 118.82(17) . . ?
C16 C11 C12 122.49(18) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 C11 121.0(2) . . ?
C13 C12 H12 119.5 . . ?
C4 C13 H13 118.9 . . ?
C12 C13 C4 122.17(19) . . ?
C12 C13 H13 118.9 . . ?
C9 C14 C17 122.59(15) . . ?
C15 C14 C9 118.49(16) . . ?
C15 C14 C17 118.89(16) . . ?
C14 C15 H15 119.0 . . ?
C16 C15 C14 121.96(18) . . ?
C16 C15 H15 119.0 . . ?
C11 C16 H16 119.6 . . ?
C15 C16 C11 120.74(17) . . ?
C15 C16 H16 119.6 . . ?
C18 C17 C14 120.78(16) . . ?
C22 C17 C14 121.36(16) . . ?
C22 C17 C18 117.71(16) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 C17 121.12(17) . . ?
C19 C18 H18 119.4 . . ?
C18 C19 H19 119.7 . . ?
C18 C19 C20 120.60(16) . . ?
C20 C19 H19 119.7 . . ?
C19 C20 C23 121.86(15) . . ?
C21 C20 C19 118.27(16) . . ?
C21 C20 C23 119.58(15) . . ?
C20 C21 H21 119.5 . . ?
C22 C21 C20 120.91(17) . . ?
C22 C21 H21 119.5 . . ?
C17 C22 H22 119.3 . . ?
C21 C22 C17 121.38(16) . . ?
C21 C22 H22 119.3 . . ?
O1 C23 C20 119.64(16) . . ?
O1 C23 C24 119.94(15) . . ?
C24 C23 C20 120.42(14) . . ?
C25 C24 C23 119.99(15) . . ?
C25 C24 C29 118.31(15) . . ?
C29 C24 C23 121.57(15) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 C24 120.86(15) . . ?
C26 C25 H25 119.6 . . ?
C25 C26 H26 119.3 . . ?
C25 C26 C27 121.50(16) . . ?
C27 C26 H26 119.3 . . ?
C26 C27 C30 121.24(15) . . ?
C28 C27 C26 117.26(16) . . ?
C28 C27 C30 121.48(15) . . ?
C27 C28 H28 119.2 . . ?
C29 C28 C27 121.52(16) . . ?
C29 C28 H28 119.2 . . ?
C24 C29 H29 119.7 . . ?
C28 C29 C24 120.52(16) . . ?
C28 C29 H29 119.7 . . ?
C31 C30 C27 119.08(15) . . ?
C31 C30 C35 118.67(16) . . ?
C35 C30 C27 122.20(14) . . ?
C30 C31 H31 119.1 . . ?
C32 C31 C30 121.71(17) . . ?
C32 C31 H31 119.1 . . ?
C31 C32 H32 119.4 . . ?
C31 C32 C33 121.19(16) . . ?
C33 C32 H32 119.4 . . ?
C32 C33 C34 118.61(16) . . ?
C32 C33 C42 123.19(17) . . ?
C34 C33 C42 118.19(17) . . ?
C33 C34 C35 120.00(16) . . ?
C33 C34 C39 119.69(15) . . ?
C39 C34 C35 120.30(15) . . ?
C30 C35 C34 119.49(15) . . ?
C30 C35 C36 123.30(15) . . ?
C34 C35 C36 117.16(15) . . ?
C35 C36 H36 119.0 . . ?
C37 C36 C35 121.94(16) . . ?
C37 C36 H36 119.0 . . ?
C36 C37 H37 119.1 . . ?
C36 C37 C38 121.81(17) . . ?
C38 C37 H37 119.1 . . ?
C39 C38 C37 118.06(16) . . ?
C45 C38 C37 122.54(18) . . ?
C45 C38 C39 119.38(18) . . ?
C34 C39 C40 120.35(17) . . ?
C38 C39 C34 120.41(15) . . ?
C38 C39 C40 119.24(17) . . ?
C39 C40 C41 118.06(18) . . ?
C43 C40 C39 118.82(19) . . ?
C43 C40 C41 123.12(19) . . ?
C40 C41 H41 119.1 . . ?
C42 C41 C40 121.89(17) . . ?
C42 C41 H41 119.1 . . ?
C33 C42 H42 119.1 . . ?
C41 C42 C33 121.77(18) . . ?
C41 C42 H42 119.1 . . ?
C40 C43 H43 119.4 . . ?
C44 C43 C40 121.15(19) . . ?
C44 C43 H43 119.4 . . ?
C43 C44 H44 119.7 . . ?
C43 C44 C45 120.7(2) . . ?
C45 C44 H44 119.7 . . ?
C38 C45 H45 119.6 . . ?
C44 C45 C38 120.7(2) . . ?
C44 C45 H45 119.6 . . ?

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 C23 C24 C25 25.3(3) . . . . ?
O1 C23 C24 C29 -150.58(17) . . . . ?
C1 C2 C3 C4 1.2(3) . . . . ?
C1 C6 C7 C8 -177.49(19) . . . . ?
C2 C1 C6 C5 -1.9(3) . . . . ?
C2 C1 C6 C7 178.01(19) . . . . ?
C2 C3 C4 C5 -3.2(3) . . . . ?
C2 C3 C4 C13 175.8(2) . . . . ?
C3 C4 C5 C6 2.6(3) . . . . ?
C3 C4 C5 C10 -178.03(17) . . . . ?
C3 C4 C13 C12 -178.4(2) . . . . ?
C4 C5 C6 C1 -0.1(3) . . . . ?
C4 C5 C6 C7 179.94(17) . . . . ?
C4 C5 C10 C9 176.24(16) . . . . ?
C4 C5 C10 C11 -4.3(3) . . . . ?
C5 C4 C13 C12 0.6(3) . . . . ?
C5 C6 C7 C8 2.4(3) . . . . ?
C5 C10 C11 C12 2.3(3) . . . . ?
C5 C10 C11 C16 -177.60(17) . . . . ?
C6 C1 C2 C3 1.4(3) . . . . ?
C6 C5 C10 C9 -4.4(3) . . . . ?
C6 C5 C10 C11 175.04(16) . . . . ?
C6 C7 C8 C9 -1.6(3) . . . . ?
C7 C8 C9 C10 -2.2(3) . . . . ?
C7 C8 C9 C14 -179.17(18) . . . . ?
C8 C9 C10 C5 5.1(2) . . . . ?
C8 C9 C10 C11 -174.33(16) . . . . ?
C8 C9 C14 C15 171.02(17) . . . . ?
C8 C9 C14 C17 -11.3(3) . . . . ?
C9 C10 C11 C12 -178.22(17) . . . . ?
C9 C10 C11 C16 1.9(3) . . . . ?
C9 C14 C15 C16 4.6(3) . . . . ?
C9 C14 C17 C18 -50.0(2) . . . . ?
C9 C14 C17 C22 134.48(18) . . . . ?
C10 C5 C6 C1 -179.46(17) . . . . ?
C10 C5 C6 C7 0.6(3) . . . . ?
C10 C9 C14 C15 -5.9(2) . . . . ?
C10 C9 C14 C17 171.82(16) . . . . ?
C10 C11 C12 C13 1.1(3) . . . . ?
C10 C11 C16 C15 -3.3(3) . . . . ?
C11 C12 C13 C4 -2.6(3) . . . . ?
C12 C11 C16 C15 176.79(19) . . . . ?
C13 C4 C5 C6 -176.47(17) . . . . ?
C13 C4 C5 C10 2.9(3) . . . . ?
C14 C9 C10 C5 -177.79(16) . . . . ?
C14 C9 C10 C11 2.7(2) . . . . ?
C14 C15 C16 C11 0.1(3) . . . . ?
C14 C17 C18 C19 -176.41(15) . . . . ?
C14 C17 C22 C21 175.29(16) . . . . ?
C15 C14 C17 C18 127.70(19) . . . . ?
C15 C14 C17 C22 -47.8(2) . . . . ?
C16 C11 C12 C13 -179.0(2) . . . . ?
C17 C14 C15 C16 -173.22(17) . . . . ?
C17 C18 C19 C20 1.4(3) . . . . ?
C18 C17 C22 C21 -0.4(3) . . . . ?
C18 C19 C20 C21 -1.0(2) . . . . ?
C18 C19 C20 C23 172.78(15) . . . . ?
C19 C20 C21 C22 -0.1(2) . . . . ?
C19 C20 C23 O1 -141.73(18) . . . . ?
C19 C20 C23 C24 38.0(2) . . . . ?
C20 C21 C22 C17 0.8(3) . . . . ?
C20 C23 C24 C25 -154.42(16) . . . . ?
C20 C23 C24 C29 29.7(2) . . . . ?
C21 C20 C23 O1 31.9(2) . . . . ?
C21 C20 C23 C24 -148.33(16) . . . . ?
C22 C17 C18 C19 -0.7(2) . . . . ?
C23 C20 C21 C22 -174.02(15) . . . . ?
C23 C24 C25 C26 -177.37(15) . . . . ?
C23 C24 C29 C28 176.09(15) . . . . ?
C24 C25 C26 C27 1.0(3) . . . . ?
C25 C24 C29 C28 0.1(3) . . . . ?
C25 C26 C27 C28 0.6(3) . . . . ?
C25 C26 C27 C30 178.75(15) . . . . ?
C26 C27 C28 C29 -1.8(3) . . . . ?
C26 C27 C30 C31 -46.4(2) . . . . ?
C26 C27 C30 C35 136.23(17) . . . . ?
C27 C28 C29 C24 1.5(3) . . . . ?
C27 C30 C31 C32 -174.67(16) . . . . ?
C27 C30 C35 C34 171.91(15) . . . . ?
C27 C30 C35 C36 -10.8(3) . . . . ?
C28 C27 C30 C31 131.72(18) . . . . ?
C28 C27 C30 C35 -45.7(2) . . . . ?
C29 C24 C25 C26 -1.3(3) . . . . ?
C30 C27 C28 C29 -179.97(16) . . . . ?
C30 C31 C32 C33 2.6(3) . . . . ?
C30 C35 C36 C37 178.49(17) . . . . ?
C31 C30 C35 C34 -5.5(2) . . . . ?
C31 C30 C35 C36 171.84(16) . . . . ?
C31 C32 C33 C34 -5.2(3) . . . . ?
C31 C32 C33 C42 174.04(17) . . . . ?
C32 C33 C34 C35 2.4(2) . . . . ?
C32 C33 C34 C39 -178.69(15) . . . . ?
C32 C33 C42 C41 -179.43(18) . . . . ?
C33 C34 C35 C30 3.0(2) . . . . ?
C33 C34 C35 C36 -174.54(15) . . . . ?
C33 C34 C39 C38 176.99(15) . . . . ?
C33 C34 C39 C40 -2.1(2) . . . . ?
C34 C33 C42 C41 -0.2(3) . . . . ?
C34 C35 C36 C37 -4.1(3) . . . . ?
C34 C39 C40 C41 0.3(2) . . . . ?
C34 C39 C40 C43 179.75(16) . . . . ?
C35 C30 C31 C32 2.8(3) . . . . ?
C35 C34 C39 C38 -4.1(2) . . . . ?
C35 C34 C39 C40 176.84(15) . . . . ?
C35 C36 C37 C38 -0.9(3) . . . . ?
C36 C37 C38 C39 3.6(3) . . . . ?
C36 C37 C38 C45 -178.00(19) . . . . ?
C37 C38 C39 C34 -1.0(3) . . . . ?
C37 C38 C39 C40 178.09(16) . . . . ?
C37 C38 C45 C44 -177.80(19) . . . . ?
C38 C39 C40 C41 -178.77(16) . . . . ?
C38 C39 C40 C43 0.6(3) . . . . ?
C39 C34 C35 C30 -175.98(15) . . . . ?
C39 C34 C35 C36 6.5(2) . . . . ?
C39 C38 C45 C44 0.6(3) . . . . ?
C39 C40 C41 C42 1.6(3) . . . . ?
C39 C40 C43 C44 -1.1(3) . . . . ?
C40 C41 C42 C33 -1.6(3) . . . . ?
C40 C43 C44 C45 1.4(3) . . . . ?
C41 C40 C43 C44 178.27(19) . . . . ?
C42 C33 C34 C35 -176.90(15) . . . . ?
C42 C33 C34 C39 2.0(2) . . . . ?
C43 C40 C41 C42 -177.83(19) . . . . ?
C43 C44 C45 C38 -1.1(3) . . . . ?
C45 C38 C39 C34 -179.51(17) . . . . ?
C45 C38 C39 C40 -0.4(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
