# 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_1_a
_database_code_depnum_ccdc_archive 'CCDC 2378832'
loop_
_audit_author_name
_audit_author_address
'haijian wu'
;Taizhou University
China
;
_audit_update_record             
;
2024-08-21 deposited with the CCDC.	2025-01-20 downloaded from the CCDC.
;
_audit_creation_date             2024-08-20
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6403)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H38 O3'
_chemical_formula_sum            'C33 H38 O3'
_chemical_formula_weight         482.63
_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.9177(13)
_cell_length_b                   10.0286(10)
_cell_length_c                   21.6661(19)
_cell_angle_alpha                90
_cell_angle_beta                 93.906(2)
_cell_angle_gamma                90
_cell_volume                     2800.2(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1793
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      19.94
_cell_measurement_theta_min      2.38
_shelx_estimated_absorpt_T_max   0.987
_shelx_estimated_absorpt_T_min   0.984
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6839
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0738 before and 0.0668 after correction.
The Ratio of minimum to maximum transmission is 0.9177.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.145
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0808
_diffrn_reflns_av_unetI/netI     0.0588
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            43511
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.036
_diffrn_reflns_theta_max         25.036
_diffrn_reflns_theta_min         2.375
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2705
_reflns_number_total             4934
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.217
_refine_diff_density_min         -0.173
_refine_diff_density_rms         0.037
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     332
_refine_ls_number_reflns         4934
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1385
_refine_ls_R_factor_gt           0.0637
_refine_ls_restrained_S_all      1.043
_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)+(0.0635P)²+1.0437P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1302
_refine_ls_wR_factor_ref         0.1643
_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:
 C25(H25)
2.b Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C24(H24A,H24B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C27(H27),
 C28(H28), C29(H29), C30(H30), C31(H31)
2.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C),
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C33(H33A,H33B,H33C)
;
_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
C1 C 0.84999(19) 0.6010(3) 0.62363(13) 0.0534(7) Uani 1 1 d . . . . .
C2 C 0.80392(18) 0.7277(3) 0.59897(11) 0.0445(7) Uani 1 1 d . . . . .
C3 C 0.70368(18) 0.7500(3) 0.60557(11) 0.0458(7) Uani 1 1 d . . . . .
H3 H 0.6768 0.8309 0.5909 0.055 Uiso 1 1 calc R U . . .
C4 C 0.63094(18) 0.6578(3) 0.63418(11) 0.0438(7) Uani 1 1 d . . . . .
C5 C 0.67966(18) 0.5262(3) 0.64862(12) 0.0481(7) Uani 1 1 d . . . . .
H5 H 0.6361 0.4583 0.6604 0.058 Uiso 1 1 calc R U . . .
C6 C 0.78011(18) 0.4962(3) 0.64628(11) 0.0464(7) Uani 1 1 d . . . . .
C7 C 0.8262(2) 0.3617(3) 0.66608(13) 0.0570(8) Uani 1 1 d . . . . .
C8 C 0.8777(3) 0.2967(3) 0.61153(16) 0.0822(10) Uani 1 1 d . . . . .
H8A H 0.8263 0.2808 0.5782 0.123 Uiso 1 1 calc R U . . .
H8B H 0.9088 0.2136 0.6247 0.123 Uiso 1 1 calc R U . . .
H8C H 0.9302 0.3552 0.5977 0.123 Uiso 1 1 calc R U . . .
C9 C 0.9055(2) 0.3790(4) 0.72186(15) 0.0820(10) Uani 1 1 d . . . . .
H9A H 0.9587 0.4400 0.7113 0.123 Uiso 1 1 calc R U . . .
H9B H 0.9361 0.2942 0.7327 0.123 Uiso 1 1 calc R U . . .
H9C H 0.8711 0.4134 0.7564 0.123 Uiso 1 1 calc R U . . .
C10 C 0.7428(2) 0.2653(3) 0.68598(19) 0.0882(11) Uani 1 1 d . . . . .
H10A H 0.7093 0.3027 0.7202 0.132 Uiso 1 1 calc R U . . .
H10B H 0.7744 0.1819 0.6981 0.132 Uiso 1 1 calc R U . . .
H10C H 0.6923 0.2509 0.6520 0.132 Uiso 1 1 calc R U . . .
C11 C 0.8734(2) 0.8270(3) 0.56729(13) 0.0563(8) Uani 1 1 d . . . . .
C12 C 0.9577(2) 0.8806(3) 0.61324(16) 0.0807(10) Uani 1 1 d . . . . .
H12A H 0.9263 0.9232 0.6470 0.121 Uiso 1 1 calc R U . . .
H12B H 0.9994 0.9441 0.5929 0.121 Uiso 1 1 calc R U . . .
H12C H 1.0007 0.8083 0.6288 0.121 Uiso 1 1 calc R U . . .
C13 C 0.9219(2) 0.7573(4) 0.51307(15) 0.0824(10) Uani 1 1 d . . . . .
H13A H 0.9614 0.6816 0.5282 0.124 Uiso 1 1 calc R U . . .
H13B H 0.9667 0.8185 0.4937 0.124 Uiso 1 1 calc R U . . .
H13C H 0.8679 0.7282 0.4835 0.124 Uiso 1 1 calc R U . . .
C14 C 0.8097(2) 0.9450(3) 0.54042(17) 0.0813(10) Uani 1 1 d . . . . .
H14A H 0.7549 0.9126 0.5122 0.122 Uiso 1 1 calc R U . . .
H14B H 0.8538 1.0034 0.5189 0.122 Uiso 1 1 calc R U . . .
H14C H 0.7803 0.9930 0.5734 0.122 Uiso 1 1 calc R U . . .
C15 C 0.58884(18) 0.7217(3) 0.69489(12) 0.0486(7) Uani 1 1 d . . . . .
C16 C 0.66908(19) 0.7501(3) 0.74572(13) 0.0542(8) Uani 1 1 d . . . . .
C17 C 0.7158(2) 0.8744(4) 0.75038(15) 0.0737(9) Uani 1 1 d . . . . .
H17 H 0.6931 0.9421 0.7234 0.088 Uiso 1 1 calc R U . . .
C18 C 0.7955(3) 0.8990(5) 0.79442(19) 0.0960(13) Uani 1 1 d . . . . .
H18 H 0.8269 0.9825 0.7967 0.115 Uiso 1 1 calc R U . . .
C19 C 0.8284(3) 0.8007(6) 0.83468(19) 0.1032(15) Uani 1 1 d . . . . .
H19 H 0.8820 0.8177 0.8645 0.124 Uiso 1 1 calc R U . . .
C20 C 0.7832(3) 0.6774(5) 0.83166(16) 0.0924(12) Uani 1 1 d . . . . .
H20 H 0.8058 0.6111 0.8594 0.111 Uiso 1 1 calc R U . . .
C21 C 0.7034(2) 0.6517(4) 0.78707(14) 0.0696(9) Uani 1 1 d . . . . .
H21 H 0.6727 0.5678 0.7850 0.084 Uiso 1 1 calc R U . . .
C22 C 0.48941(18) 0.6374(3) 0.70298(12) 0.0549(8) Uani 1 1 d . . . . .
H22A H 0.4987 0.5418 0.6995 0.066 Uiso 1 1 calc R U . . .
H22B H 0.4518 0.6608 0.7387 0.066 Uiso 1 1 calc R U . . .
C23 C 0.45107(18) 0.7083(3) 0.64189(12) 0.0495(7) Uani 1 1 d . . . . .
C24 C 0.51296(19) 0.8292(3) 0.66718(13) 0.0552(8) Uani 1 1 d . . . . .
H24A H 0.4787 0.8813 0.6975 0.066 Uiso 1 1 calc R U . . .
H24B H 0.5409 0.8852 0.6358 0.066 Uiso 1 1 calc R U . . .
C25 C 0.52166(17) 0.6443(3) 0.59531(12) 0.0459(7) Uani 1 1 d . . . . .
H25 H 0.5043 0.5494 0.5917 0.055 Uiso 1 1 calc R U . . .
C26 C 0.51908(18) 0.7028(3) 0.53087(12) 0.0473(7) Uani 1 1 d . . . . .
C27 C 0.5818(2) 0.6447(3) 0.48805(13) 0.0551(7) Uani 1 1 d . . . . .
H27 H 0.6221 0.5709 0.4997 0.066 Uiso 1 1 calc R U . . .
C28 C 0.5848(2) 0.6951(3) 0.42874(14) 0.0644(8) Uani 1 1 d . . . . .
H28 H 0.6280 0.6561 0.4012 0.077 Uiso 1 1 calc R U . . .
C29 C 0.5245(2) 0.8022(3) 0.41039(15) 0.0692(9) Uani 1 1 d . . . . .
H29 H 0.5266 0.8362 0.3706 0.083 Uiso 1 1 calc R U . . .
C30 C 0.4611(2) 0.8584(3) 0.45129(14) 0.0687(9) Uani 1 1 d . . . . .
H30 H 0.4188 0.9297 0.4386 0.082 Uiso 1 1 calc R U . . .
C31 C 0.4589(2) 0.8111(3) 0.51119(14) 0.0589(8) Uani 1 1 d . . . . .
H31 H 0.4165 0.8524 0.5385 0.071 Uiso 1 1 calc R U . . .
C32 C 0.3371(2) 0.7210(4) 0.62535(14) 0.0594(8) Uani 1 1 d . . . . .
C33 C 0.1911(2) 0.6253(4) 0.57106(18) 0.0942(12) Uani 1 1 d . . . . .
H33A H 0.1725 0.5472 0.5472 0.141 Uiso 1 1 calc R U . . .
H33B H 0.1781 0.7033 0.5461 0.141 Uiso 1 1 calc R U . . .
H33C H 0.1504 0.6291 0.6065 0.141 Uiso 1 1 calc R U . . .
O1 O 0.94395(14) 0.5821(2) 0.62455(12) 0.0877(8) Uani 1 1 d . . . . .
O2 O 0.30023(13) 0.6194(2) 0.59137(10) 0.0708(6) Uani 1 1 d . . . . .
O3 O 0.28470(16) 0.8115(3) 0.64088(12) 0.1012(9) Uani 1 1 d . . . . .


_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 1.487(4) . ?
C1 C6 1.490(4) . ?
C1 O1 1.227(3) . ?
C2 C3 1.331(3) . ?
C2 C11 1.534(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.484(3) . ?
C4 C5 1.487(4) . ?
C4 C15 1.592(3) . ?
C4 C25 1.600(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.336(3) . ?
C6 C7 1.524(4) . ?
C7 C8 1.540(4) . ?
C7 C9 1.540(4) . ?
C7 C10 1.531(4) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.523(4) . ?
C11 C13 1.537(4) . ?
C11 C14 1.534(4) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.488(4) . ?
C15 C22 1.558(4) . ?
C15 C24 1.550(4) . ?
C16 C17 1.385(4) . ?
C16 C21 1.385(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.377(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.365(6) . ?
C19 H19 0.9300 . ?
C19 C20 1.366(6) . ?
C20 H20 0.9300 . ?
C20 C21 1.388(4) . ?
C21 H21 0.9300 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.554(4) . ?
C23 C24 1.533(4) . ?
C23 C25 1.545(3) . ?
C23 C32 1.497(4) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 H25 0.9800 . ?
C25 C26 1.513(4) . ?
C26 C27 1.400(4) . ?
C26 C31 1.386(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.384(4) . ?
C28 H28 0.9300 . ?
C28 C29 1.370(4) . ?
C29 H29 0.9300 . ?
C29 C30 1.368(4) . ?
C30 H30 0.9300 . ?
C30 C31 1.384(4) . ?
C31 H31 0.9300 . ?
C32 O2 1.326(4) . ?
C32 O3 1.194(3) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C33 O2 1.449(3) . ?

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 C6 119.0(2) . . ?
O1 C1 C2 120.6(2) . . ?
O1 C1 C6 120.4(3) . . ?
C1 C2 C11 118.9(2) . . ?
C3 C2 C1 118.3(2) . . ?
C3 C2 C11 122.8(2) . . ?
C2 C3 H3 117.0 . . ?
C2 C3 C4 126.0(2) . . ?
C4 C3 H3 117.0 . . ?
C3 C4 C5 111.7(2) . . ?
C3 C4 C15 110.9(2) . . ?
C3 C4 C25 113.2(2) . . ?
C5 C4 C15 110.3(2) . . ?
C5 C4 C25 112.4(2) . . ?
C15 C4 C25 97.48(17) . . ?
C4 C5 H5 116.9 . . ?
C6 C5 C4 126.2(2) . . ?
C6 C5 H5 116.9 . . ?
C1 C6 C7 118.9(2) . . ?
C5 C6 C1 117.7(2) . . ?
C5 C6 C7 123.4(2) . . ?
C6 C7 C8 109.9(2) . . ?
C6 C7 C9 110.4(2) . . ?
C6 C7 C10 111.7(2) . . ?
C9 C7 C8 110.5(2) . . ?
C10 C7 C8 107.3(3) . . ?
C10 C7 C9 107.0(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C2 C11 C13 109.2(2) . . ?
C2 C11 C14 110.8(2) . . ?
C12 C11 C2 110.6(2) . . ?
C12 C11 C13 110.5(2) . . ?
C12 C11 C14 108.5(3) . . ?
C14 C11 C13 107.3(3) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C4 115.4(2) . . ?
C16 C15 C22 124.0(2) . . ?
C16 C15 C24 122.9(2) . . ?
C22 C15 C4 101.8(2) . . ?
C24 C15 C4 101.7(2) . . ?
C24 C15 C22 85.21(19) . . ?
C17 C16 C15 120.3(3) . . ?
C21 C16 C15 121.2(3) . . ?
C21 C16 C17 118.4(3) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 C16 120.9(4) . . ?
C18 C17 H17 119.6 . . ?
C17 C18 H18 120.1 . . ?
C19 C18 C17 119.9(4) . . ?
C19 C18 H18 120.1 . . ?
C18 C19 H19 119.7 . . ?
C18 C19 C20 120.6(4) . . ?
C20 C19 H19 119.7 . . ?
C19 C20 H20 120.1 . . ?
C19 C20 C21 119.7(4) . . ?
C21 C20 H20 120.1 . . ?
C16 C21 C20 120.5(4) . . ?
C16 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C15 C22 H22A 114.8 . . ?
C15 C22 H22B 114.8 . . ?
H22A C22 H22B 111.9 . . ?
C23 C22 C15 82.71(19) . . ?
C23 C22 H22A 114.8 . . ?
C23 C22 H22B 114.8 . . ?
C24 C23 C22 85.9(2) . . ?
C24 C23 C25 104.20(19) . . ?
C25 C23 C22 101.4(2) . . ?
C32 C23 C22 119.6(2) . . ?
C32 C23 C24 119.9(3) . . ?
C32 C23 C25 119.6(2) . . ?
C15 C24 H24A 114.7 . . ?
C15 C24 H24B 114.7 . . ?
C23 C24 C15 83.6(2) . . ?
C23 C24 H24A 114.7 . . ?
C23 C24 H24B 114.7 . . ?
H24A C24 H24B 111.8 . . ?
C4 C25 H25 108.2 . . ?
C23 C25 C4 99.20(19) . . ?
C23 C25 H25 108.2 . . ?
C26 C25 C4 114.61(19) . . ?
C26 C25 C23 117.7(2) . . ?
C26 C25 H25 108.2 . . ?
C27 C26 C25 118.2(2) . . ?
C31 C26 C25 124.4(2) . . ?
C31 C26 C27 117.4(3) . . ?
C26 C27 H27 119.4 . . ?
C28 C27 C26 121.2(3) . . ?
C28 C27 H27 119.4 . . ?
C27 C28 H28 119.9 . . ?
C29 C28 C27 120.3(3) . . ?
C29 C28 H28 119.9 . . ?
C28 C29 H29 120.4 . . ?
C30 C29 C28 119.3(3) . . ?
C30 C29 H29 120.4 . . ?
C29 C30 H30 119.4 . . ?
C29 C30 C31 121.2(3) . . ?
C31 C30 H30 119.4 . . ?
C26 C31 H31 119.7 . . ?
C30 C31 C26 120.7(3) . . ?
C30 C31 H31 119.7 . . ?
O2 C32 C23 112.2(3) . . ?
O3 C32 C23 124.4(3) . . ?
O3 C32 O2 123.5(3) . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O2 C33 H33A 109.5 . . ?
O2 C33 H33B 109.5 . . ?
O2 C33 H33C 109.5 . . ?
C32 O2 C33 116.3(3) . . ?

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 -1.8(4) . . . . ?
C1 C2 C11 C12 -64.4(3) . . . . ?
C1 C2 C11 C13 57.3(3) . . . . ?
C1 C2 C11 C14 175.2(2) . . . . ?
C1 C6 C7 C8 -59.2(3) . . . . ?
C1 C6 C7 C9 62.9(3) . . . . ?
C1 C6 C7 C10 -178.2(3) . . . . ?
C2 C1 C6 C5 -6.1(4) . . . . ?
C2 C1 C6 C7 174.5(2) . . . . ?
C2 C3 C4 C5 -7.0(4) . . . . ?
C2 C3 C4 C15 116.4(3) . . . . ?
C2 C3 C4 C25 -135.2(3) . . . . ?
C3 C2 C11 C12 115.4(3) . . . . ?
C3 C2 C11 C13 -122.9(3) . . . . ?
C3 C2 C11 C14 -4.9(4) . . . . ?
C3 C4 C5 C6 10.1(4) . . . . ?
C3 C4 C15 C16 -62.3(3) . . . . ?
C3 C4 C15 C22 160.6(2) . . . . ?
C3 C4 C15 C24 73.1(2) . . . . ?
C3 C4 C25 C23 -114.1(2) . . . . ?
C3 C4 C25 C26 12.3(3) . . . . ?
C4 C5 C6 C1 -3.8(4) . . . . ?
C4 C5 C6 C7 175.5(2) . . . . ?
C4 C15 C16 C17 92.5(3) . . . . ?
C4 C15 C16 C21 -83.6(3) . . . . ?
C4 C15 C22 C23 -66.5(2) . . . . ?
C4 C15 C24 C23 66.2(2) . . . . ?
C4 C25 C26 C27 64.7(3) . . . . ?
C4 C25 C26 C31 -115.0(3) . . . . ?
C5 C4 C15 C16 62.0(3) . . . . ?
C5 C4 C15 C22 -75.1(2) . . . . ?
C5 C4 C15 C24 -162.6(2) . . . . ?
C5 C4 C25 C23 118.2(2) . . . . ?
C5 C4 C25 C26 -115.5(2) . . . . ?
C5 C6 C7 C8 121.4(3) . . . . ?
C5 C6 C7 C9 -116.5(3) . . . . ?
C5 C6 C7 C10 2.4(4) . . . . ?
C6 C1 C2 C3 8.8(4) . . . . ?
C6 C1 C2 C11 -171.4(2) . . . . ?
C11 C2 C3 C4 178.4(2) . . . . ?
C15 C4 C5 C6 -113.7(3) . . . . ?
C15 C4 C25 C23 2.5(2) . . . . ?
C15 C4 C25 C26 128.8(2) . . . . ?
C15 C16 C17 C18 -175.2(3) . . . . ?
C15 C16 C21 C20 175.7(3) . . . . ?
C15 C22 C23 C24 -34.84(18) . . . . ?
C15 C22 C23 C25 68.8(2) . . . . ?
C15 C22 C23 C32 -157.2(3) . . . . ?
C16 C15 C22 C23 161.4(3) . . . . ?
C16 C15 C24 C23 -162.8(2) . . . . ?
C16 C17 C18 C19 -0.9(5) . . . . ?
C17 C16 C21 C20 -0.5(4) . . . . ?
C17 C18 C19 C20 0.2(6) . . . . ?
C18 C19 C20 C21 0.3(6) . . . . ?
C19 C20 C21 C16 -0.1(5) . . . . ?
C21 C16 C17 C18 1.0(4) . . . . ?
C22 C15 C16 C17 -141.0(3) . . . . ?
C22 C15 C16 C21 42.9(4) . . . . ?
C22 C15 C24 C23 -34.89(18) . . . . ?
C22 C23 C24 C15 34.95(18) . . . . ?
C22 C23 C25 C4 -47.0(2) . . . . ?
C22 C23 C25 C26 -171.1(2) . . . . ?
C22 C23 C32 O2 -91.2(3) . . . . ?
C22 C23 C32 O3 88.6(4) . . . . ?
C23 C25 C26 C27 -179.3(2) . . . . ?
C23 C25 C26 C31 1.0(4) . . . . ?
C23 C32 O2 C33 -177.8(3) . . . . ?
C24 C15 C16 C17 -32.6(4) . . . . ?
C24 C15 C16 C21 151.4(3) . . . . ?
C24 C15 C22 C23 34.42(18) . . . . ?
C24 C23 C25 C4 41.7(2) . . . . ?
C24 C23 C25 C26 -82.5(3) . . . . ?
C24 C23 C32 O2 165.4(2) . . . . ?
C24 C23 C32 O3 -14.9(4) . . . . ?
C25 C4 C5 C6 138.7(3) . . . . ?
C25 C4 C15 C16 179.3(2) . . . . ?
C25 C4 C15 C22 42.2(2) . . . . ?
C25 C4 C15 C24 -45.2(2) . . . . ?
C25 C23 C24 C15 -65.8(2) . . . . ?
C25 C23 C32 O2 34.7(4) . . . . ?
C25 C23 C32 O3 -145.6(3) . . . . ?
C25 C26 C27 C28 -178.6(2) . . . . ?
C25 C26 C31 C30 180.0(3) . . . . ?
C26 C27 C28 C29 -1.2(4) . . . . ?
C27 C26 C31 C30 0.3(4) . . . . ?
C27 C28 C29 C30 -0.1(5) . . . . ?
C28 C29 C30 C31 1.6(5) . . . . ?
C29 C30 C31 C26 -1.6(5) . . . . ?
C31 C26 C27 C28 1.1(4) . . . . ?
C32 C23 C24 C15 157.0(2) . . . . ?
C32 C23 C25 C4 179.0(2) . . . . ?
C32 C23 C25 C26 54.9(3) . . . . ?
O1 C1 C2 C3 -172.2(3) . . . . ?
O1 C1 C2 C11 7.6(4) . . . . ?
O1 C1 C6 C5 174.9(3) . . . . ?
O1 C1 C6 C7 -4.5(4) . . . . ?
O3 C32 O2 C33 2.4(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
