# 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. 
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data_a
_database_code_depnum_ccdc_archive 'CCDC 2401773'
loop_
_audit_author_name
_audit_author_address
'Zifeng Guo'
;Shenyang Pharmaceutical university
China
;
_audit_update_record             
;
2024-11-11 deposited with the CCDC.	2025-03-31 downloaded from the CCDC.
;
_audit_creation_date             2024-08-26
_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         'C39 H52 O8'
_chemical_formula_sum            'C39 H52 O8'
_chemical_formula_weight         648.80
_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 0.0181 0.0091 '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 0.0492 0.0322 '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                   17.9929(16)
_cell_length_b                   10.9983(10)
_cell_length_c                   18.0080(17)
_cell_angle_alpha                90
_cell_angle_beta                 97.044(5)
_cell_angle_gamma                90
_cell_volume                     3536.7(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9443
_cell_measurement_temperature    233.00
_cell_measurement_theta_max      68.350
_cell_measurement_theta_min      3.708
_shelx_estimated_absorpt_T_max   0.936
_shelx_estimated_absorpt_T_min   0.917
_exptl_absorpt_coefficient_mu    0.675
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6579
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1484 before and 0.0762 after correction.
The Ratio of minimum to maximum transmission is 0.8736.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1400
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_av_unetI/netI     0.0202
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            63154
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.414
_diffrn_reflns_theta_min         3.277
_diffrn_ambient_temperature      233.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5582
_reflns_number_total             6485
_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         0.381
_refine_diff_density_min         -0.251
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     476
_refine_ls_number_reflns         6485
_refine_ls_number_restraints     110
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0397
_refine_ls_restrained_S_all      1.042
_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)+(0.0576P)²+1.0813P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1039
_refine_ls_wR_factor_ref         0.1088
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C16-C17 \\sim C16-C17A
 with sigma of 0.02
 C17-C18 \\sim C17A-C18A
 with sigma of 0.02
 C18-C19 \\sim C18A-C19A
 with sigma of 0.02
 C18-C20 \\sim C18A-C20A
 with sigma of 0.02
 C16-C18 \\sim C16-C18A
 with sigma of 0.04
 C17-C19 \\sim C17A-C19A
 with sigma of 0.04
 C17-C20 \\sim C17A-C20A
 with sigma of 0.04
 C19-C20 \\sim C19A-C20A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C16 \\sim C17 \\sim C18 \\sim C19 \\sim C20 \\sim C17A \\sim C18A \\sim C19A
\\sim C20A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
4. Others
 Sof(H16C)=Sof(H16D)=Sof(C17A)=Sof(H17A)=Sof(C18A)=Sof(C19A)=Sof(H19D)=
 Sof(H19E)=Sof(H19F)=Sof(C20A)=Sof(H20D)=Sof(H20E)=Sof(H20F)=1-FVAR(1)
 Sof(H16A)=Sof(H16B)=Sof(C17)=Sof(H17)=Sof(C18)=Sof(C19)=Sof(H19A)=Sof(H19B)=
 Sof(H19C)=Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C14(H14), C30(H30), C31(H31), C32(H32)
5.b Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C16(H16A,H16B), C16(H16C,H16D), C24(H24A,H24B), C29(H29A,H29B)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C6(H6), C25(H25), C17(H17), C17A(H17A)
5.d X=CH2 refined with riding coordinates:
 C37(H37A,H37B)
5.e Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C27(H27A,H27B,H27C), C28(H28A,H28B,
 H28C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C38(H38A,H38B,H38C), C39(H39A,
 H39B,H39C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C19A(H19D,H19E,H19F),
 C20A(H20D,H20E,H20F)
5.f Idealised tetrahedral OH refined as rotating group:
 O1(H1), O2(H2), O7(H7)
;
_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 0.22048(5) 0.80923(9) 0.27281(7) 0.0401(3) Uani 1 1 d . . . . .
H1 H 0.214338 0.872921 0.296025 0.060 Uiso 1 1 calc R U . . .
O2 O 0.31871(5) 0.97925(9) 0.32758(6) 0.0389(3) Uani 1 1 d . . . . .
H2 H 0.350294 1.034616 0.331268 0.058 Uiso 1 1 calc R U . . .
O3 O 0.36909(5) 0.47821(9) 0.17279(6) 0.0345(2) Uani 1 1 d . . . . .
O4 O 0.51801(5) 0.62286(9) 0.10726(5) 0.0331(2) Uani 1 1 d . . . . .
O5 O 0.70347(5) 0.49966(9) 0.28404(5) 0.0341(2) Uani 1 1 d . . . . .
O6 O 0.47163(5) 0.37901(9) 0.30613(5) 0.0318(2) Uani 1 1 d . . . . .
O7 O 0.39086(6) 0.19100(9) 0.33943(6) 0.0395(2) Uani 1 1 d . . . . .
H7 H 0.374114 0.237994 0.305364 0.059 Uiso 1 1 calc R U . . .
O8 O 0.41290(7) 0.39560(12) 0.50365(6) 0.0527(3) Uani 1 1 d . . . . .
C1 C 0.34744(7) 0.87964(12) 0.29683(7) 0.0280(3) Uani 1 1 d . . . . .
C2 C 0.29503(7) 0.79149(12) 0.26978(7) 0.0274(3) Uani 1 1 d . . . . .
C3 C 0.31822(7) 0.68582(12) 0.23914(8) 0.0282(3) Uani 1 1 d . . . . .
H3 H 0.282684 0.627183 0.220624 0.034 Uiso 1 1 calc R U . . .
C4 C 0.39431(7) 0.66474(11) 0.23525(7) 0.0245(3) Uani 1 1 d . . . . .
C5 C 0.44641(7) 0.75254(12) 0.26216(8) 0.0296(3) Uani 1 1 d . . . . .
H5 H 0.497689 0.739235 0.259865 0.036 Uiso 1 1 calc R U . . .
C6 C 0.42271(8) 0.85987(13) 0.29242(8) 0.0328(3) Uani 1 1 d . . . . .
H6 H 0.458013 0.919432 0.310000 0.039 Uiso 1 1 calc R U . . .
C7 C 0.41565(7) 0.54802(11) 0.20386(7) 0.0242(3) Uani 1 1 d . . . . .
C8 C 0.49675(7) 0.50897(11) 0.21197(7) 0.0227(3) Uani 1 1 d . . . . .
C9 C 0.52113(7) 0.42185(11) 0.26145(7) 0.0230(3) Uani 1 1 d . . . . .
C10 C 0.59803(7) 0.36561(11) 0.26509(7) 0.0245(3) Uani 1 1 d . . . . .
C11 C 0.64920(7) 0.46666(11) 0.24303(7) 0.0246(3) Uani 1 1 d . . . . .
C12 C 0.62683(7) 0.51763(12) 0.16502(7) 0.0249(3) Uani 1 1 d . . . . .
C13 C 0.63961(7) 0.41060(13) 0.10840(7) 0.0300(3) Uani 1 1 d . . . . .
C14 C 0.59242(8) 0.29587(12) 0.12328(7) 0.0294(3) Uani 1 1 d . . . . .
H14 H 0.617862 0.228821 0.099774 0.035 Uiso 1 1 calc R U . . .
C15 C 0.60049(8) 0.26098(12) 0.20688(7) 0.0290(3) Uani 1 1 d . . . . .
H15A H 0.648144 0.217887 0.218683 0.035 Uiso 1 1 calc R U . . .
H15B H 0.560484 0.203280 0.214056 0.035 Uiso 1 1 calc R U . . .
C16 C 0.51030(8) 0.28786(13) 0.08600(8) 0.0338(3) Uani 1 1 d D U . . .
H16A H 0.476713 0.323634 0.118968 0.041 Uiso 0.525(5) 1 calc R U P A 1
H16B H 0.504543 0.333122 0.038767 0.041 Uiso 0.525(5) 1 calc R U P A 1
H16C H 0.479585 0.346366 0.109757 0.041 Uiso 0.475(5) 1 calc R U P A 2
H16D H 0.508022 0.309273 0.032944 0.041 Uiso 0.475(5) 1 calc R U P A 2
C21 C 0.62304(9) 0.45232(15) 0.02676(8) 0.0412(4) Uani 1 1 d . . . . .
H21A H 0.574145 0.490620 0.019049 0.062 Uiso 1 1 calc R U . . .
H21B H 0.623613 0.382569 -0.006130 0.062 Uiso 1 1 calc R U . . .
H21C H 0.660900 0.510141 0.015743 0.062 Uiso 1 1 calc R U . . .
C22 C 0.72261(8) 0.37280(15) 0.12126(9) 0.0412(4) Uani 1 1 d . . . . .
H22A H 0.753759 0.441651 0.111681 0.062 Uiso 1 1 calc R U . . .
H22B H 0.731168 0.306827 0.087581 0.062 Uiso 1 1 calc R U . . .
H22C H 0.735178 0.346126 0.172602 0.062 Uiso 1 1 calc R U . . .
C23 C 0.54370(7) 0.55449(11) 0.15702(7) 0.0240(3) Uani 1 1 d . . . . .
C24 C 0.67292(8) 0.63347(13) 0.15408(8) 0.0328(3) Uani 1 1 d . . . . .
H24A H 0.726440 0.614408 0.163692 0.039 Uiso 1 1 calc R U . . .
H24B H 0.662203 0.661175 0.102145 0.039 Uiso 1 1 calc R U . . .
C25 C 0.65464(7) 0.73321(13) 0.20576(8) 0.0333(3) Uani 1 1 d . . . . .
H25 H 0.654492 0.711994 0.256307 0.040 Uiso 1 1 calc R U . . .
C26 C 0.63870(8) 0.84792(14) 0.18786(9) 0.0407(4) Uani 1 1 d . . . . .
C27 C 0.61721(9) 0.93586(15) 0.24534(12) 0.0528(5) Uani 1 1 d . . . . .
H27A H 0.616295 0.894014 0.292639 0.079 Uiso 1 1 calc R U . . .
H27B H 0.567974 0.968931 0.228860 0.079 Uiso 1 1 calc R U . . .
H27C H 0.653492 1.001426 0.251666 0.079 Uiso 1 1 calc R U . . .
C28 C 0.64082(13) 0.89976(19) 0.11112(12) 0.0694(6) Uani 1 1 d . . . . .
H28A H 0.671402 0.848299 0.083350 0.104 Uiso 1 1 calc R U . . .
H28B H 0.662056 0.980899 0.115261 0.104 Uiso 1 1 calc R U . . .
H28C H 0.590360 0.903630 0.085131 0.104 Uiso 1 1 calc R U . . .
C29 C 0.62427(8) 0.31911(12) 0.34408(7) 0.0296(3) Uani 1 1 d . . . . .
H29A H 0.636484 0.388435 0.377553 0.036 Uiso 1 1 calc R U . . .
H29B H 0.669786 0.270439 0.343287 0.036 Uiso 1 1 calc R U . . .
C30 C 0.56369(8) 0.24144(12) 0.37408(7) 0.0300(3) Uani 1 1 d . . . . .
H30 H 0.548947 0.175610 0.337746 0.036 Uiso 1 1 calc R U . . .
C31 C 0.49597(8) 0.32394(12) 0.37865(7) 0.0289(3) Uani 1 1 d . . . . .
H31 H 0.510478 0.389423 0.415299 0.035 Uiso 1 1 calc R U . . .
C32 C 0.42669(8) 0.25938(13) 0.40077(8) 0.0326(3) Uani 1 1 d . . . . .
H32 H 0.445442 0.199172 0.439465 0.039 Uiso 1 1 calc R U . . .
C33 C 0.37174(9) 0.34261(15) 0.43736(8) 0.0401(4) Uani 1 1 d . . . . .
C34 C 0.34618(10) 0.45245(15) 0.39058(9) 0.0456(4) Uani 1 1 d . . . . .
H34A H 0.323058 0.426053 0.341748 0.068 Uiso 1 1 calc R U . . .
H34B H 0.388963 0.503673 0.384736 0.068 Uiso 1 1 calc R U . . .
H34C H 0.310119 0.498102 0.415238 0.068 Uiso 1 1 calc R U . . .
C35 C 0.30382(11) 0.2690(2) 0.45411(12) 0.0618(5) Uani 1 1 d . . . . .
H35A H 0.274689 0.316485 0.485576 0.093 Uiso 1 1 calc R U . . .
H35B H 0.320508 0.194580 0.479807 0.093 Uiso 1 1 calc R U . . .
H35C H 0.273094 0.249302 0.407592 0.093 Uiso 1 1 calc R U . . .
C36 C 0.59214(9) 0.18435(14) 0.44905(8) 0.0406(4) Uani 1 1 d . . . . .
C37 C 0.58929(14) 0.06389(18) 0.45780(12) 0.0701(6) Uani 1 1 d . . . . .
H37A H 0.608161 0.028468 0.503780 0.084 Uiso 1 1 calc R U . . .
H37B H 0.568404 0.014548 0.417991 0.084 Uiso 1 1 calc R U . . .
C38 C 0.62415(16) 0.2645(2) 0.50951(10) 0.0771(7) Uani 1 1 d . . . . .
H38A H 0.634820 0.217853 0.555303 0.116 Uiso 1 1 calc R U . . .
H38B H 0.588717 0.328530 0.516822 0.116 Uiso 1 1 calc R U . . .
H38C H 0.670131 0.300125 0.496492 0.116 Uiso 1 1 calc R U . . .
C39 C 0.42444(17) 0.3245(2) 0.56866(11) 0.0858(8) Uani 1 1 d . . . . .
H39A H 0.445083 0.246307 0.556884 0.129 Uiso 1 1 calc R U . . .
H39B H 0.377101 0.312238 0.588195 0.129 Uiso 1 1 calc R U . . .
H39C H 0.459131 0.365604 0.605876 0.129 Uiso 1 1 calc R U . . .
C17 C 0.4907(4) 0.1567(6) 0.0716(3) 0.0350(11) Uani 0.525(5) 1 d D U P A 1
H17 H 0.520896 0.114209 0.041379 0.042 Uiso 0.525(5) 1 calc R U P A 1
C18 C 0.4364(3) 0.0938(4) 0.0960(3) 0.0417(11) Uani 0.525(5) 1 d D U P A 1
C19 C 0.4237(3) -0.0384(5) 0.0768(4) 0.0594(14) Uani 0.525(5) 1 d D U P A 1
H19A H 0.374553 -0.048417 0.048676 0.089 Uiso 0.525(5) 1 calc R U P A 1
H19B H 0.426694 -0.085843 0.122454 0.089 Uiso 0.525(5) 1 calc R U P A 1
H19C H 0.461678 -0.066046 0.046819 0.089 Uiso 0.525(5) 1 calc R U P A 1
C20 C 0.3826(3) 0.1462(4) 0.1436(3) 0.089(2) Uani 0.525(5) 1 d D U P A 1
H20A H 0.396762 0.229341 0.156540 0.134 Uiso 0.525(5) 1 calc R U P A 1
H20B H 0.383232 0.098377 0.188933 0.134 Uiso 0.525(5) 1 calc R U P A 1
H20C H 0.332615 0.145100 0.116372 0.134 Uiso 0.525(5) 1 calc R U P A 1
C17A C 0.4787(4) 0.1596(7) 0.0932(4) 0.0414(14) Uani 0.475(5) 1 d D U P A 2
H17A H 0.515027 0.098228 0.102464 0.050 Uiso 0.475(5) 1 calc R U P A 2
C18A C 0.4091(3) 0.1217(6) 0.0886(4) 0.0451(13) Uani 0.475(5) 1 d D U P A 2
C19A C 0.3907(4) -0.0129(6) 0.0906(4) 0.0740(19) Uani 0.475(5) 1 d D U P A 2
H19D H 0.363297 -0.036941 0.043129 0.111 Uiso 0.475(5) 1 calc R U P A 2
H19E H 0.360256 -0.028379 0.130511 0.111 Uiso 0.475(5) 1 calc R U P A 2
H19F H 0.436724 -0.059414 0.099531 0.111 Uiso 0.475(5) 1 calc R U P A 2
C20A C 0.3432(2) 0.2052(5) 0.0772(3) 0.0723(17) Uani 0.475(5) 1 d D U P A 2
H20D H 0.360171 0.288758 0.082943 0.109 Uiso 0.475(5) 1 calc R U P A 2
H20E H 0.309607 0.187402 0.114045 0.109 Uiso 0.475(5) 1 calc R U P A 2
H20F H 0.317020 0.193585 0.027381 0.109 Uiso 0.475(5) 1 calc R U P A 2


_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 H1 0.8300 . ?
O1 C2 1.3632(16) . ?
O2 H2 0.8300 . ?
O2 C1 1.3580(16) . ?
O3 C7 1.2205(16) . ?
O4 C23 1.2167(15) . ?
O5 C11 1.2058(16) . ?
O6 C9 1.3559(15) . ?
O6 C31 1.4572(15) . ?
O7 H7 0.8300 . ?
O7 C32 1.4237(17) . ?
O8 C33 1.4479(19) . ?
O8 C39 1.402(2) . ?
C1 C2 1.3979(19) . ?
C1 C6 1.3834(19) . ?
C2 C3 1.3733(19) . ?
C3 H3 0.9400 . ?
C3 C4 1.3987(18) . ?
C4 C5 1.3909(18) . ?
C4 C7 1.4725(18) . ?
C5 H5 0.9400 . ?
C5 C6 1.3890(19) . ?
C6 H6 0.9400 . ?
C7 C8 1.5109(17) . ?
C8 C9 1.3449(17) . ?
C8 C23 1.4657(17) . ?
C9 C10 1.5096(17) . ?
C10 C11 1.5266(18) . ?
C10 C15 1.5608(18) . ?
C10 C29 1.5308(17) . ?
C11 C12 1.5202(18) . ?
C12 C13 1.5923(18) . ?
C12 C23 1.5394(17) . ?
C12 C24 1.5458(18) . ?
C13 C14 1.5623(19) . ?
C13 C21 1.5341(19) . ?
C13 C22 1.5401(19) . ?
C14 H14 0.9900 . ?
C14 C15 1.5430(18) . ?
C14 C16 1.5488(19) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C16 H16D 0.9800 . ?
C16 C17 1.500(6) . ?
C16 C17A 1.532(7) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 H21C 0.9700 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 H22C 0.9700 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 C25 1.501(2) . ?
C25 H25 0.9400 . ?
C25 C26 1.325(2) . ?
C26 C27 1.502(3) . ?
C26 C28 1.500(3) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 H27C 0.9700 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 H28C 0.9700 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 C30 1.5344(19) . ?
C30 H30 0.9900 . ?
C30 C31 1.5295(19) . ?
C30 C36 1.5196(19) . ?
C31 H31 0.9900 . ?
C31 C32 1.5293(19) . ?
C32 H32 0.9900 . ?
C32 C33 1.552(2) . ?
C33 C34 1.512(2) . ?
C33 C35 1.526(2) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 H34C 0.9700 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 H35C 0.9700 . ?
C36 C37 1.336(2) . ?
C36 C38 1.463(3) . ?
C37 H37A 0.9400 . ?
C37 H37B 0.9400 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 H38C 0.9700 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 H39C 0.9700 . ?
C17 H17 0.9400 . ?
C17 C18 1.315(7) . ?
C18 C19 1.505(6) . ?
C18 C20 1.486(7) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 H19C 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 H20C 0.9700 . ?
C17A H17A 0.9400 . ?
C17A C18A 1.313(8) . ?
C18A C19A 1.519(8) . ?
C18A C20A 1.494(7) . ?
C19A H19D 0.9700 . ?
C19A H19E 0.9700 . ?
C19A H19F 0.9700 . ?
C20A H20D 0.9700 . ?
C20A H20E 0.9700 . ?
C20A H20F 0.9700 . ?

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 O1 H1 109.5 . . ?
C1 O2 H2 109.5 . . ?
C9 O6 C31 121.95(10) . . ?
C32 O7 H7 109.5 . . ?
C39 O8 C33 118.17(16) . . ?
O2 C1 C2 115.29(11) . . ?
O2 C1 C6 125.06(12) . . ?
C6 C1 C2 119.62(12) . . ?
O1 C2 C1 120.79(12) . . ?
O1 C2 C3 119.10(12) . . ?
C3 C2 C1 120.11(12) . . ?
C2 C3 H3 119.7 . . ?
C2 C3 C4 120.52(12) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 C7 117.81(11) . . ?
C5 C4 C3 119.31(12) . . ?
C5 C4 C7 122.86(11) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 120.02(12) . . ?
C6 C5 H5 120.0 . . ?
C1 C6 C5 120.40(12) . . ?
C1 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
O3 C7 C4 121.85(11) . . ?
O3 C7 C8 117.78(11) . . ?
C4 C7 C8 120.33(11) . . ?
C9 C8 C7 119.95(11) . . ?
C9 C8 C23 121.50(11) . . ?
C23 C8 C7 117.86(10) . . ?
O6 C9 C10 119.81(10) . . ?
C8 C9 O6 117.14(11) . . ?
C8 C9 C10 122.91(11) . . ?
C9 C10 C11 105.62(10) . . ?
C9 C10 C15 111.98(10) . . ?
C9 C10 C29 110.72(10) . . ?
C11 C10 C15 107.11(10) . . ?
C11 C10 C29 110.97(10) . . ?
C29 C10 C15 110.30(10) . . ?
O5 C11 C10 121.92(12) . . ?
O5 C11 C12 123.90(12) . . ?
C12 C11 C10 114.15(10) . . ?
C11 C12 C13 106.04(10) . . ?
C11 C12 C23 109.13(10) . . ?
C11 C12 C24 109.66(11) . . ?
C23 C12 C13 110.47(10) . . ?
C23 C12 C24 107.54(10) . . ?
C24 C12 C13 113.94(10) . . ?
C14 C13 C12 111.29(10) . . ?
C21 C13 C12 111.48(11) . . ?
C21 C13 C14 111.11(11) . . ?
C21 C13 C22 107.20(12) . . ?
C22 C13 C12 108.47(11) . . ?
C22 C13 C14 107.07(12) . . ?
C13 C14 H14 103.8 . . ?
C15 C14 C13 112.34(11) . . ?
C15 C14 H14 103.8 . . ?
C15 C14 C16 112.29(11) . . ?
C16 C14 C13 118.77(11) . . ?
C16 C14 H14 103.8 . . ?
C10 C15 H15A 107.9 . . ?
C10 C15 H15B 107.9 . . ?
C14 C15 C10 117.70(11) . . ?
C14 C15 H15A 107.9 . . ?
C14 C15 H15B 107.9 . . ?
H15A C15 H15B 107.2 . . ?
C14 C16 H16A 109.9 . . ?
C14 C16 H16B 109.9 . . ?
C14 C16 H16C 109.4 . . ?
C14 C16 H16D 109.4 . . ?
H16A C16 H16B 108.3 . . ?
H16C C16 H16D 108.0 . . ?
C17 C16 C14 108.8(3) . . ?
C17 C16 H16A 109.9 . . ?
C17 C16 H16B 109.9 . . ?
C17A C16 C14 111.1(3) . . ?
C17A C16 H16C 109.4 . . ?
C17A C16 H16D 109.4 . . ?
C13 C21 H21A 109.5 . . ?
C13 C21 H21B 109.5 . . ?
C13 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C13 C22 H22A 109.5 . . ?
C13 C22 H22B 109.5 . . ?
C13 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O4 C23 C8 120.66(11) . . ?
O4 C23 C12 120.58(11) . . ?
C8 C23 C12 118.73(10) . . ?
C12 C24 H24A 109.4 . . ?
C12 C24 H24B 109.4 . . ?
H24A C24 H24B 108.0 . . ?
C25 C24 C12 111.20(11) . . ?
C25 C24 H24A 109.4 . . ?
C25 C24 H24B 109.4 . . ?
C24 C25 H25 116.5 . . ?
C26 C25 C24 127.04(14) . . ?
C26 C25 H25 116.5 . . ?
C25 C26 C27 120.79(15) . . ?
C25 C26 C28 123.86(17) . . ?
C28 C26 C27 115.35(15) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C10 C29 H29A 109.4 . . ?
C10 C29 H29B 109.4 . . ?
C10 C29 C30 111.20(11) . . ?
H29A C29 H29B 108.0 . . ?
C30 C29 H29A 109.4 . . ?
C30 C29 H29B 109.4 . . ?
C29 C30 H30 108.6 . . ?
C31 C30 C29 107.07(11) . . ?
C31 C30 H30 108.6 . . ?
C36 C30 C29 111.49(12) . . ?
C36 C30 H30 108.6 . . ?
C36 C30 C31 112.41(12) . . ?
O6 C31 C30 110.63(10) . . ?
O6 C31 H31 108.7 . . ?
O6 C31 C32 105.16(11) . . ?
C30 C31 H31 108.7 . . ?
C32 C31 C30 114.75(11) . . ?
C32 C31 H31 108.7 . . ?
O7 C32 C31 110.44(11) . . ?
O7 C32 H32 106.0 . . ?
O7 C32 C33 112.92(12) . . ?
C31 C32 H32 106.0 . . ?
C31 C32 C33 114.76(12) . . ?
C33 C32 H32 106.0 . . ?
O8 C33 C32 107.41(12) . . ?
O8 C33 C34 103.16(13) . . ?
O8 C33 C35 113.05(13) . . ?
C34 C33 C32 113.63(12) . . ?
C34 C33 C35 109.73(15) . . ?
C35 C33 C32 109.78(14) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 C30 120.07(16) . . ?
C37 C36 C38 121.79(16) . . ?
C38 C36 C30 118.12(14) . . ?
C36 C37 H37A 120.0 . . ?
C36 C37 H37B 120.0 . . ?
H37A C37 H37B 120.0 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O8 C39 H39A 109.5 . . ?
O8 C39 H39B 109.5 . . ?
O8 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C16 C17 H17 115.9 . . ?
C18 C17 C16 128.1(4) . . ?
C18 C17 H17 115.9 . . ?
C17 C18 C19 122.0(5) . . ?
C17 C18 C20 123.5(5) . . ?
C20 C18 C19 114.6(4) . . ?
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 . . ?
C16 C17A H17A 114.8 . . ?
C18A C17A C16 130.4(7) . . ?
C18A C17A H17A 114.8 . . ?
C17A C18A C19A 121.2(6) . . ?
C17A C18A C20A 123.3(6) . . ?
C20A C18A C19A 115.5(5) . . ?
C18A C19A H19D 109.5 . . ?
C18A C19A H19E 109.5 . . ?
C18A C19A H19F 109.5 . . ?
H19D C19A H19E 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
C18A C20A H20D 109.5 . . ?
C18A C20A H20E 109.5 . . ?
C18A C20A H20F 109.5 . . ?
H20D C20A H20E 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 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
O1 C2 C3 C4 -179.93(12) . . . . ?
O2 C1 C2 O1 2.03(19) . . . . ?
O2 C1 C2 C3 -178.48(12) . . . . ?
O2 C1 C6 C5 177.67(13) . . . . ?
O3 C7 C8 C9 -72.74(16) . . . . ?
O3 C7 C8 C23 97.91(14) . . . . ?
O5 C11 C12 C13 111.38(13) . . . . ?
O5 C11 C12 C23 -129.61(13) . . . . ?
O5 C11 C12 C24 -12.06(17) . . . . ?
O6 C9 C10 C11 -151.53(11) . . . . ?
O6 C9 C10 C15 92.21(13) . . . . ?
O6 C9 C10 C29 -31.33(16) . . . . ?
O6 C31 C32 O7 46.31(14) . . . . ?
O6 C31 C32 C33 -82.70(14) . . . . ?
O7 C32 C33 O8 173.39(11) . . . . ?
O7 C32 C33 C34 -73.18(16) . . . . ?
O7 C32 C33 C35 50.11(17) . . . . ?
C1 C2 C3 C4 0.6(2) . . . . ?
C2 C1 C6 C5 -0.8(2) . . . . ?
C2 C3 C4 C5 -0.60(19) . . . . ?
C2 C3 C4 C7 178.17(12) . . . . ?
C3 C4 C5 C6 -0.1(2) . . . . ?
C3 C4 C7 O3 9.83(18) . . . . ?
C3 C4 C7 C8 -167.84(11) . . . . ?
C4 C5 C6 C1 0.8(2) . . . . ?
C4 C7 C8 C9 105.02(14) . . . . ?
C4 C7 C8 C23 -84.32(15) . . . . ?
C5 C4 C7 O3 -171.45(13) . . . . ?
C5 C4 C7 C8 10.88(18) . . . . ?
C6 C1 C2 O1 -179.37(13) . . . . ?
C6 C1 C2 C3 0.1(2) . . . . ?
C7 C4 C5 C6 -178.77(12) . . . . ?
C7 C8 C9 O6 -4.68(17) . . . . ?
C7 C8 C9 C10 171.05(11) . . . . ?
C7 C8 C23 O4 1.00(18) . . . . ?
C7 C8 C23 C12 178.96(11) . . . . ?
C8 C9 C10 C11 32.84(16) . . . . ?
C8 C9 C10 C15 -83.41(15) . . . . ?
C8 C9 C10 C29 153.04(12) . . . . ?
C9 O6 C31 C30 -41.18(16) . . . . ?
C9 O6 C31 C32 -165.62(11) . . . . ?
C9 C8 C23 O4 171.51(12) . . . . ?
C9 C8 C23 C12 -10.54(18) . . . . ?
C9 C10 C11 O5 121.73(13) . . . . ?
C9 C10 C11 C12 -60.05(13) . . . . ?
C9 C10 C15 C14 69.00(15) . . . . ?
C9 C10 C29 C30 49.06(14) . . . . ?
C10 C11 C12 C13 -66.79(13) . . . . ?
C10 C11 C12 C23 52.22(13) . . . . ?
C10 C11 C12 C24 169.77(10) . . . . ?
C10 C29 C30 C31 -62.51(14) . . . . ?
C10 C29 C30 C36 174.16(11) . . . . ?
C11 C10 C15 C14 -46.34(14) . . . . ?
C11 C10 C29 C30 166.01(10) . . . . ?
C11 C12 C13 C14 58.43(13) . . . . ?
C11 C12 C13 C21 -176.91(11) . . . . ?
C11 C12 C13 C22 -59.11(13) . . . . ?
C11 C12 C23 O4 162.41(12) . . . . ?
C11 C12 C23 C8 -15.54(15) . . . . ?
C11 C12 C24 C25 -64.95(14) . . . . ?
C12 C13 C14 C15 -48.14(14) . . . . ?
C12 C13 C14 C16 85.77(14) . . . . ?
C12 C24 C25 C26 -131.64(15) . . . . ?
C13 C12 C23 O4 -81.38(14) . . . . ?
C13 C12 C23 C8 100.67(13) . . . . ?
C13 C12 C24 C25 176.39(11) . . . . ?
C13 C14 C15 C10 43.28(16) . . . . ?
C13 C14 C16 C17 149.3(2) . . . . ?
C13 C14 C16 C17A 168.0(3) . . . . ?
C14 C16 C17 C18 121.9(7) . . . . ?
C14 C16 C17A C18A 159.2(6) . . . . ?
C15 C10 C11 O5 -118.74(13) . . . . ?
C15 C10 C11 C12 59.47(13) . . . . ?
C15 C10 C29 C30 -75.46(13) . . . . ?
C15 C14 C16 C17 -76.8(3) . . . . ?
C15 C14 C16 C17A -58.1(3) . . . . ?
C16 C14 C15 C10 -93.68(14) . . . . ?
C16 C17 C18 C19 -179.9(5) . . . . ?
C16 C17 C18 C20 0.8(11) . . . . ?
C16 C17A C18A C19A 174.3(5) . . . . ?
C16 C17A C18A C20A -2.5(11) . . . . ?
C21 C13 C14 C15 -173.00(11) . . . . ?
C21 C13 C14 C16 -39.09(16) . . . . ?
C22 C13 C14 C15 70.25(13) . . . . ?
C22 C13 C14 C16 -155.84(12) . . . . ?
C23 C8 C9 O6 -174.99(11) . . . . ?
C23 C8 C9 C10 0.74(19) . . . . ?
C23 C12 C13 C14 -59.69(13) . . . . ?
C23 C12 C13 C21 64.97(14) . . . . ?
C23 C12 C13 C22 -177.23(11) . . . . ?
C23 C12 C24 C25 53.59(14) . . . . ?
C24 C12 C13 C14 179.13(11) . . . . ?
C24 C12 C13 C21 -56.21(15) . . . . ?
C24 C12 C13 C22 61.59(15) . . . . ?
C24 C12 C23 O4 43.53(16) . . . . ?
C24 C12 C23 C8 -134.42(12) . . . . ?
C24 C25 C26 C27 176.49(13) . . . . ?
C24 C25 C26 C28 -3.8(2) . . . . ?
C29 C10 C11 O5 1.70(17) . . . . ?
C29 C10 C11 C12 179.91(10) . . . . ?
C29 C10 C15 C14 -167.21(11) . . . . ?
C29 C30 C31 O6 55.87(14) . . . . ?
C29 C30 C31 C32 174.63(11) . . . . ?
C29 C30 C36 C37 -123.93(19) . . . . ?
C29 C30 C36 C38 54.4(2) . . . . ?
C30 C31 C32 O7 -75.48(14) . . . . ?
C30 C31 C32 C33 155.51(12) . . . . ?
C31 O6 C9 C8 -155.34(11) . . . . ?
C31 O6 C9 C10 28.79(17) . . . . ?
C31 C30 C36 C37 115.83(19) . . . . ?
C31 C30 C36 C38 -65.9(2) . . . . ?
C31 C32 C33 O8 -58.84(15) . . . . ?
C31 C32 C33 C34 54.59(17) . . . . ?
C31 C32 C33 C35 177.87(13) . . . . ?
C36 C30 C31 O6 178.64(11) . . . . ?
C36 C30 C31 C32 -62.60(16) . . . . ?
C39 O8 C33 C32 -79.53(19) . . . . ?
C39 O8 C33 C34 160.16(18) . . . . ?
C39 O8 C33 C35 41.7(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
