# Supplementary Information (SI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 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_dabc-oet
_database_code_depnum_ccdc_archive 'CCDC 2387424'
loop_
_audit_author_name
_audit_author_address
'Tomohiko Nishiuchi'
;Osaka University
Japan
;
_audit_update_record             
;
2024-09-28 deposited with the CCDC.	2025-02-10 downloaded from the CCDC.
;
_audit_creation_date             2022-10-06
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C40 H32 O2'
_chemical_formula_sum            'C40 H32 O2'
_chemical_formula_weight         544.65
_chemical_absolute_configuration ?
_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      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+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   9.1458(10)
_cell_length_b                   11.4764(14)
_cell_length_c                   26.799(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2812.8(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5123
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_shelx_estimated_absorpt_T_max   0.996
_shelx_estimated_absorpt_T_min   0.988
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  0.9961
_exptl_absorpt_correction_T_min  0.9885
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0828
_diffrn_reflns_av_unetI/netI     0.0998
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            15254
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.503
_diffrn_reflns_theta_min         3.041
_diffrn_ambient_temperature      113.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku Pilatus 200K'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.742
_reflns_Friedel_fraction_full    0.974
_reflns_Friedel_fraction_max     0.956
_reflns_number_gt                4601
_reflns_number_total             6294
_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       'CrystalClear-SM Expert 2.1 b45 (Rigaku, 2015)'
_computing_data_collection       'CrystalClear-SM Expert 2.1 b45 (Rigaku, 2015)'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b45 (Rigaku, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.236
_refine_diff_density_min         -0.302
_refine_diff_density_rms         0.064
_refine_ls_abs_structure_details 
;
 Flack x determined using 1590 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         6294
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0856
_refine_ls_R_factor_gt           0.0517
_refine_ls_restrained_S_all      0.990
_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)+(0.0517P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1013
_refine_ls_wR_factor_ref         0.1140
_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 Secondary CH2 refined with riding coordinates:
 C29(H29A,H29B), C30(H30A,H30B), C37(H37A,H37B), C39(H39A,H39B)
2.b Me refined with riding coordinates:
 C38(H38A,H38B,H38C), C40(H40A,H40B,H40C)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C10(H10), C11(H11), C12(H12), C13(H13),
 C17(H17), C18(H18), C19(H19), C20(H20), C24(H24), C25(H25), C26(H26), C27(H27),
  C33(H33), C36(H36)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
C1 C -0.9104(3) 0.0041(3) -0.16580(11) 0.0161(6) Uani 1 1 d . . . . .
C2 C -1.0637(3) -0.0011(3) -0.15805(10) 0.0143(6) Uani 1 1 d . . . . .
C3 C -1.1260(3) -0.0721(3) -0.12005(11) 0.0176(7) Uani 1 1 d . . . . .
H3 H -1.064103 -0.120288 -0.100458 0.021 Uiso 1 1 calc R U . . .
C4 C -1.2731(3) -0.0724(3) -0.11116(11) 0.0214(7) Uani 1 1 d . . . . .
H4 H -1.312525 -0.121757 -0.086097 0.026 Uiso 1 1 calc R U . . .
C5 C -1.3673(3) 0.0009(3) -0.13923(11) 0.0216(7) Uani 1 1 d . . . . .
H5 H -1.469680 -0.000517 -0.133306 0.026 Uiso 1 1 calc R U . . .
C6 C -1.3110(3) 0.0733(3) -0.17466(11) 0.0192(7) Uani 1 1 d . . . . .
H6 H -1.374942 0.123690 -0.192393 0.023 Uiso 1 1 calc R U . . .
C7 C -1.1583(3) 0.0754(3) -0.18583(11) 0.0159(7) Uani 1 1 d . . . . .
C8 C -1.0975(3) 0.1570(3) -0.21943(10) 0.0172(7) Uani 1 1 d . . . . .
C9 C -0.9523(3) 0.1378(3) -0.23613(10) 0.0161(7) Uani 1 1 d . . . . .
C10 C -0.8919(3) 0.1981(3) -0.27838(11) 0.0197(7) Uani 1 1 d . . . . .
H10 H -0.951752 0.250673 -0.296629 0.024 Uiso 1 1 calc R U . . .
C11 C -0.7507(3) 0.1815(3) -0.29277(11) 0.0235(7) Uani 1 1 d . . . . .
H11 H -0.714558 0.220324 -0.321543 0.028 Uiso 1 1 calc R U . . .
C12 C -0.6569(3) 0.1069(3) -0.26533(11) 0.0214(7) Uani 1 1 d . . . . .
H12 H -0.558234 0.096595 -0.275485 0.026 Uiso 1 1 calc R U . . .
C13 C -0.7086(3) 0.0499(3) -0.22434(11) 0.0175(7) Uani 1 1 d . . . . .
H13 H -0.644087 0.002108 -0.205528 0.021 Uiso 1 1 calc R U . . .
C14 C -0.8577(3) 0.0603(3) -0.20903(11) 0.0146(6) Uani 1 1 d . . . . .
C15 C -0.8760(3) 0.1655(3) -0.09056(10) 0.0168(7) Uani 1 1 d . . . . .
C16 C -0.8265(3) 0.2503(3) -0.12492(10) 0.0153(6) Uani 1 1 d . . . . .
C17 C -0.6764(3) 0.2590(3) -0.13903(11) 0.0204(7) Uani 1 1 d . . . . .
H17 H -0.606321 0.209526 -0.123662 0.024 Uiso 1 1 calc R U . . .
C18 C -0.6321(3) 0.3369(3) -0.17411(12) 0.0240(8) Uani 1 1 d . . . . .
H18 H -0.531445 0.341729 -0.182618 0.029 Uiso 1 1 calc R U . . .
C19 C -0.7338(3) 0.4108(3) -0.19809(12) 0.0240(8) Uani 1 1 d . . . . .
H19 H -0.701264 0.465346 -0.222342 0.029 Uiso 1 1 calc R U . . .
C20 C -0.8781(3) 0.4038(3) -0.18642(11) 0.0217(7) Uani 1 1 d . . . . .
H20 H -0.945834 0.452345 -0.203446 0.026 Uiso 1 1 calc R U . . .
C21 C -0.9304(3) 0.3252(3) -0.14917(10) 0.0166(6) Uani 1 1 d . . . . .
C22 C -1.0812(3) 0.3123(3) -0.13865(11) 0.0175(7) Uani 1 1 d . . . . .
C23 C -1.1215(3) 0.2534(3) -0.09473(11) 0.0165(6) Uani 1 1 d . . . . .
C24 C -1.2656(3) 0.2595(3) -0.07352(12) 0.0213(7) Uani 1 1 d . . . . .
H24 H -1.337835 0.306095 -0.089390 0.026 Uiso 1 1 calc R U . . .
C25 C -1.3012(4) 0.2004(3) -0.03136(12) 0.0245(8) Uani 1 1 d . . . . .
H25 H -1.396240 0.208765 -0.017544 0.029 Uiso 1 1 calc R U . . .
C26 C -1.1985(3) 0.1265(3) -0.00771(11) 0.0237(8) Uani 1 1 d . . . . .
H26 H -1.224350 0.086129 0.021958 0.028 Uiso 1 1 calc R U . . .
C27 C -1.0632(3) 0.1136(3) -0.02759(10) 0.0192(7) Uani 1 1 d . . . . .
H27 H -0.997007 0.060185 -0.012643 0.023 Uiso 1 1 calc R U . . .
C28 C -1.0173(3) 0.1782(3) -0.07038(11) 0.0162(7) Uani 1 1 d . . . . .
C29 C -1.1754(3) 0.2717(3) -0.22818(11) 0.0194(7) Uani 1 1 d . . . . .
H29A H -1.273698 0.256068 -0.242125 0.023 Uiso 1 1 calc R U . . .
H29B H -1.120049 0.317807 -0.253028 0.023 Uiso 1 1 calc R U . . .
C30 C -1.1917(3) 0.3455(3) -0.17832(11) 0.0200(7) Uani 1 1 d . . . . .
H30A H -1.180136 0.429218 -0.186334 0.024 Uiso 1 1 calc R U . . .
H30B H -1.291465 0.334244 -0.164787 0.024 Uiso 1 1 calc R U . . .
C31 C -0.8110(3) -0.0291(3) -0.12372(11) 0.0144(6) Uani 1 1 d . . . . .
C32 C -0.7939(3) 0.0535(3) -0.08514(10) 0.0149(6) Uani 1 1 d . . . . .
C33 C -0.7071(3) 0.0249(3) -0.04345(11) 0.0165(7) Uani 1 1 d . . . . .
H33 H -0.695311 0.079989 -0.017299 0.020 Uiso 1 1 calc R U . . .
C34 C -0.6390(3) -0.0822(3) -0.04014(11) 0.0171(7) Uani 1 1 d . . . . .
C35 C -0.6535(3) -0.1640(3) -0.07923(11) 0.0158(6) Uani 1 1 d . . . . .
C36 C -0.7394(3) -0.1365(3) -0.12042(11) 0.0159(6) Uani 1 1 d . . . . .
H36 H -0.749511 -0.191515 -0.146685 0.019 Uiso 1 1 calc R U . . .
O1 O -0.5789(2) -0.26567(19) -0.07282(7) 0.0211(5) Uani 1 1 d . . . . .
C37 C -0.5592(3) -0.3393(3) -0.11553(11) 0.0209(7) Uani 1 1 d . . . . .
H37A H -0.522211 -0.293549 -0.144190 0.025 Uiso 1 1 calc R U . . .
H37B H -0.652976 -0.376047 -0.125144 0.025 Uiso 1 1 calc R U . . .
C38 C -0.4494(4) -0.4308(3) -0.10048(13) 0.0320(9) Uani 1 1 d . . . . .
H38A H -0.432098 -0.483672 -0.128585 0.048 Uiso 1 1 calc R U . . .
H38B H -0.357406 -0.393103 -0.091008 0.048 Uiso 1 1 calc R U . . .
H38C H -0.487509 -0.475184 -0.072059 0.048 Uiso 1 1 calc R U . . .
O2 O -0.5540(2) -0.1181(2) -0.00126(7) 0.0239(5) Uani 1 1 d . . . . .
C39 C -0.5374(3) -0.0403(3) 0.04011(11) 0.0217(7) Uani 1 1 d . . . . .
H39A H -0.633857 -0.020753 0.054631 0.026 Uiso 1 1 calc R U . . .
H39B H -0.488934 0.032684 0.029426 0.026 Uiso 1 1 calc R U . . .
C40 C -0.4448(5) -0.1038(4) 0.07741(14) 0.0468(11) Uani 1 1 d . . . . .
H40A H -0.429730 -0.054303 0.106767 0.070 Uiso 1 1 calc R U . . .
H40B H -0.494195 -0.175853 0.087465 0.070 Uiso 1 1 calc R U . . .
H40C H -0.350060 -0.122706 0.062397 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
C1 C2 1.418(4) . ?
C1 C14 1.411(4) . ?
C1 C31 1.498(4) . ?
C2 C3 1.424(4) . ?
C2 C7 1.440(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.366(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.419(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.363(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.428(4) . ?
C7 C8 1.414(4) . ?
C8 C9 1.419(4) . ?
C8 C29 1.515(4) . ?
C9 C10 1.437(4) . ?
C9 C14 1.437(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.361(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.418(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.363(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.429(4) . ?
C15 C16 1.414(4) . ?
C15 C28 1.408(4) . ?
C15 C32 1.496(4) . ?
C16 C17 1.428(4) . ?
C16 C21 1.437(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.359(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.413(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.359(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.428(4) . ?
C21 C22 1.415(4) . ?
C22 C23 1.406(4) . ?
C22 C30 1.516(4) . ?
C23 C24 1.437(4) . ?
C23 C28 1.443(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.357(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.415(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.356(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.428(4) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.589(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.411(4) . ?
C31 C36 1.399(4) . ?
C32 C33 1.409(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.380(4) . ?
C34 C35 1.413(4) . ?
C34 O2 1.364(3) . ?
C35 C36 1.391(4) . ?
C35 O1 1.363(4) . ?
C36 H36 0.9500 . ?
O1 C37 1.434(4) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.508(5) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
O2 C39 1.431(4) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.499(5) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 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
C2 C1 C31 118.6(3) . . ?
C14 C1 C2 118.5(3) . . ?
C14 C1 C31 121.8(3) . . ?
C1 C2 C3 121.7(3) . . ?
C1 C2 C7 119.5(3) . . ?
C3 C2 C7 118.5(3) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 C2 121.4(3) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 H4 119.9 . . ?
C3 C4 C5 120.3(3) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 120.1(3) . . ?
C6 C5 H5 120.0 . . ?
C5 C6 H6 119.1 . . ?
C5 C6 C7 121.7(3) . . ?
C7 C6 H6 119.1 . . ?
C6 C7 C2 118.0(3) . . ?
C8 C7 C2 119.8(3) . . ?
C8 C7 C6 121.9(3) . . ?
C7 C8 C9 117.8(3) . . ?
C7 C8 C29 119.3(3) . . ?
C9 C8 C29 121.8(3) . . ?
C8 C9 C10 122.2(3) . . ?
C8 C9 C14 120.0(3) . . ?
C14 C9 C10 117.7(3) . . ?
C9 C10 H10 119.3 . . ?
C11 C10 C9 121.3(3) . . ?
C11 C10 H10 119.3 . . ?
C10 C11 H11 119.6 . . ?
C10 C11 C12 120.8(3) . . ?
C12 C11 H11 119.6 . . ?
C11 C12 H12 120.1 . . ?
C13 C12 C11 119.9(3) . . ?
C13 C12 H12 120.1 . . ?
C12 C13 H13 119.3 . . ?
C12 C13 C14 121.5(3) . . ?
C14 C13 H13 119.3 . . ?
C1 C14 C9 119.5(3) . . ?
C1 C14 C13 121.6(3) . . ?
C13 C14 C9 118.8(3) . . ?
C16 C15 C32 119.6(3) . . ?
C28 C15 C16 118.2(3) . . ?
C28 C15 C32 120.8(3) . . ?
C15 C16 C17 121.9(3) . . ?
C15 C16 C21 119.6(3) . . ?
C17 C16 C21 118.3(3) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 C16 121.1(3) . . ?
C18 C17 H17 119.5 . . ?
C17 C18 H18 119.6 . . ?
C17 C18 C19 120.9(3) . . ?
C19 C18 H18 119.6 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 119.9(3) . . ?
C20 C19 H19 120.0 . . ?
C19 C20 H20 119.2 . . ?
C19 C20 C21 121.6(3) . . ?
C21 C20 H20 119.2 . . ?
C20 C21 C16 118.2(3) . . ?
C22 C21 C16 119.5(3) . . ?
C22 C21 C20 122.1(3) . . ?
C21 C22 C30 118.9(3) . . ?
C23 C22 C21 118.2(3) . . ?
C23 C22 C30 122.2(3) . . ?
C22 C23 C24 123.3(3) . . ?
C22 C23 C28 119.5(3) . . ?
C24 C23 C28 117.2(3) . . ?
C23 C24 H24 119.2 . . ?
C25 C24 C23 121.6(3) . . ?
C25 C24 H24 119.2 . . ?
C24 C25 H25 119.5 . . ?
C24 C25 C26 120.9(3) . . ?
C26 C25 H25 119.5 . . ?
C25 C26 H26 120.2 . . ?
C27 C26 C25 119.7(3) . . ?
C27 C26 H26 120.2 . . ?
C26 C27 H27 119.1 . . ?
C26 C27 C28 121.8(3) . . ?
C28 C27 H27 119.1 . . ?
C15 C28 C23 119.6(3) . . ?
C15 C28 C27 121.6(3) . . ?
C27 C28 C23 118.7(3) . . ?
C8 C29 H29A 109.2 . . ?
C8 C29 H29B 109.2 . . ?
C8 C29 C30 112.2(2) . . ?
H29A C29 H29B 107.9 . . ?
C30 C29 H29A 109.2 . . ?
C30 C29 H29B 109.2 . . ?
C22 C30 C29 113.1(2) . . ?
C22 C30 H30A 109.0 . . ?
C22 C30 H30B 109.0 . . ?
C29 C30 H30A 109.0 . . ?
C29 C30 H30B 109.0 . . ?
H30A C30 H30B 107.8 . . ?
C32 C31 C1 116.7(3) . . ?
C36 C31 C1 123.8(3) . . ?
C36 C31 C32 119.6(3) . . ?
C31 C32 C15 116.7(2) . . ?
C33 C32 C15 124.0(3) . . ?
C33 C32 C31 119.2(3) . . ?
C32 C33 H33 119.6 . . ?
C34 C33 C32 120.8(3) . . ?
C34 C33 H33 119.6 . . ?
C33 C34 C35 120.1(3) . . ?
O2 C34 C33 125.1(3) . . ?
O2 C34 C35 114.8(3) . . ?
C36 C35 C34 119.4(3) . . ?
O1 C35 C34 115.4(2) . . ?
O1 C35 C36 125.2(3) . . ?
C31 C36 H36 119.5 . . ?
C35 C36 C31 120.9(3) . . ?
C35 C36 H36 119.5 . . ?
C35 O1 C37 117.8(2) . . ?
O1 C37 H37A 110.5 . . ?
O1 C37 H37B 110.5 . . ?
O1 C37 C38 106.3(2) . . ?
H37A C37 H37B 108.7 . . ?
C38 C37 H37A 110.5 . . ?
C38 C37 H37B 110.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C34 O2 C39 117.6(2) . . ?
O2 C39 H39A 110.6 . . ?
O2 C39 H39B 110.6 . . ?
O2 C39 C40 105.9(3) . . ?
H39A C39 H39B 108.7 . . ?
C40 C39 H39A 110.6 . . ?
C40 C39 H39B 110.6 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 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
C1 C2 C3 C4 176.7(3) . . . . ?
C1 C2 C7 C6 -175.8(3) . . . . ?
C1 C2 C7 C8 -1.8(4) . . . . ?
C1 C31 C32 C15 -0.4(4) . . . . ?
C1 C31 C32 C33 177.1(3) . . . . ?
C1 C31 C36 C35 -177.1(3) . . . . ?
C2 C1 C14 C9 17.5(4) . . . . ?
C2 C1 C14 C13 -167.8(3) . . . . ?
C2 C1 C31 C32 -76.4(4) . . . . ?
C2 C1 C31 C36 101.9(4) . . . . ?
C2 C3 C4 C5 -1.4(5) . . . . ?
C2 C7 C8 C9 19.0(4) . . . . ?
C2 C7 C8 C29 -149.0(3) . . . . ?
C3 C2 C7 C6 -1.8(4) . . . . ?
C3 C2 C7 C8 172.3(3) . . . . ?
C3 C4 C5 C6 -1.1(5) . . . . ?
C4 C5 C6 C7 2.1(5) . . . . ?
C5 C6 C7 C2 -0.6(5) . . . . ?
C5 C6 C7 C8 -174.5(3) . . . . ?
C6 C7 C8 C9 -167.2(3) . . . . ?
C6 C7 C8 C29 24.8(4) . . . . ?
C7 C2 C3 C4 2.8(4) . . . . ?
C7 C8 C9 C10 165.2(3) . . . . ?
C7 C8 C9 C14 -18.1(4) . . . . ?
C7 C8 C29 C30 60.0(3) . . . . ?
C8 C9 C10 C11 177.7(3) . . . . ?
C8 C9 C14 C1 -0.1(4) . . . . ?
C8 C9 C14 C13 -175.0(3) . . . . ?
C8 C29 C30 C22 22.1(4) . . . . ?
C9 C8 C29 C30 -107.6(3) . . . . ?
C9 C10 C11 C12 -2.3(5) . . . . ?
C10 C9 C14 C1 176.7(3) . . . . ?
C10 C9 C14 C13 1.8(4) . . . . ?
C10 C11 C12 C13 0.7(5) . . . . ?
C11 C12 C13 C14 2.1(5) . . . . ?
C12 C13 C14 C1 -178.2(3) . . . . ?
C12 C13 C14 C9 -3.4(5) . . . . ?
C14 C1 C2 C3 169.6(3) . . . . ?
C14 C1 C2 C7 -16.6(4) . . . . ?
C14 C1 C31 C32 91.5(4) . . . . ?
C14 C1 C31 C36 -90.2(4) . . . . ?
C14 C9 C10 C11 0.9(5) . . . . ?
C15 C16 C17 C18 176.4(3) . . . . ?
C15 C16 C21 C20 -175.3(3) . . . . ?
C15 C16 C21 C22 -0.6(4) . . . . ?
C15 C32 C33 C34 177.4(3) . . . . ?
C16 C15 C28 C23 17.9(4) . . . . ?
C16 C15 C28 C27 -165.3(3) . . . . ?
C16 C15 C32 C31 -74.9(3) . . . . ?
C16 C15 C32 C33 107.7(3) . . . . ?
C16 C17 C18 C19 -0.7(5) . . . . ?
C16 C21 C22 C23 19.2(4) . . . . ?
C16 C21 C22 C30 -151.7(3) . . . . ?
C17 C16 C21 C20 0.5(4) . . . . ?
C17 C16 C21 C22 175.2(3) . . . . ?
C17 C18 C19 C20 -0.5(5) . . . . ?
C18 C19 C20 C21 1.8(5) . . . . ?
C19 C20 C21 C16 -1.7(5) . . . . ?
C19 C20 C21 C22 -176.3(3) . . . . ?
C20 C21 C22 C23 -166.3(3) . . . . ?
C20 C21 C22 C30 22.8(5) . . . . ?
C21 C16 C17 C18 0.7(5) . . . . ?
C21 C22 C23 C24 163.9(3) . . . . ?
C21 C22 C23 C28 -19.2(4) . . . . ?
C21 C22 C30 C29 60.7(4) . . . . ?
C22 C23 C24 C25 179.2(3) . . . . ?
C22 C23 C28 C15 0.7(4) . . . . ?
C22 C23 C28 C27 -176.2(3) . . . . ?
C23 C22 C30 C29 -109.8(3) . . . . ?
C23 C24 C25 C26 -2.5(5) . . . . ?
C24 C23 C28 C15 177.7(3) . . . . ?
C24 C23 C28 C27 0.9(4) . . . . ?
C24 C25 C26 C27 -0.6(5) . . . . ?
C25 C26 C27 C28 3.9(5) . . . . ?
C26 C27 C28 C15 179.3(3) . . . . ?
C26 C27 C28 C23 -4.0(5) . . . . ?
C28 C15 C16 C17 166.4(3) . . . . ?
C28 C15 C16 C21 -17.9(4) . . . . ?
C28 C15 C32 C31 91.4(3) . . . . ?
C28 C15 C32 C33 -86.0(4) . . . . ?
C28 C23 C24 C25 2.3(5) . . . . ?
C29 C8 C9 C10 -27.1(4) . . . . ?
C29 C8 C9 C14 149.6(3) . . . . ?
C30 C22 C23 C24 -25.5(5) . . . . ?
C30 C22 C23 C28 151.4(3) . . . . ?
C31 C1 C2 C3 -22.1(4) . . . . ?
C31 C1 C2 C7 151.8(3) . . . . ?
C31 C1 C14 C9 -150.5(3) . . . . ?
C31 C1 C14 C13 24.3(4) . . . . ?
C31 C32 C33 C34 0.1(4) . . . . ?
C32 C15 C16 C17 -27.0(4) . . . . ?
C32 C15 C16 C21 148.7(3) . . . . ?
C32 C15 C28 C23 -148.6(3) . . . . ?
C32 C15 C28 C27 28.2(4) . . . . ?
C32 C31 C36 C35 1.1(4) . . . . ?
C32 C33 C34 C35 1.2(4) . . . . ?
C32 C33 C34 O2 -179.5(3) . . . . ?
C33 C34 C35 C36 -1.4(4) . . . . ?
C33 C34 C35 O1 178.4(3) . . . . ?
C33 C34 O2 C39 2.0(4) . . . . ?
C34 C35 C36 C31 0.2(4) . . . . ?
C34 C35 O1 C37 -164.9(3) . . . . ?
C34 O2 C39 C40 177.8(3) . . . . ?
C35 C34 O2 C39 -178.7(3) . . . . ?
C35 O1 C37 C38 168.8(3) . . . . ?
C36 C31 C32 C15 -178.8(3) . . . . ?
C36 C31 C32 C33 -1.3(4) . . . . ?
C36 C35 O1 C37 14.9(4) . . . . ?
O1 C35 C36 C31 -179.5(3) . . . . ?
O2 C34 C35 C36 179.2(3) . . . . ?
O2 C34 C35 O1 -1.0(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
