# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

####################################################################### 
# 
# 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_ta_a
_database_code_depnum_ccdc_archive 'CCDC 2096245'
loop_
_audit_author_name
_audit_author_address
'Jun-Cheng Su'
;Shanghai Jiao Tong University
China
;
_audit_update_record             
;
2021-07-13 deposited with the CCDC.	2021-09-20 downloaded from the CCDC.
;
_audit_creation_date             2021-05-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H34 O6'
_chemical_formula_sum            'C25 H34 O6'
_chemical_formula_weight         430.52
_chemical_absolute_configuration ad
_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      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+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'

_cell_length_a                   11.7508(6)
_cell_length_b                   13.7987(7)
_cell_length_c                   14.1985(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2302.2(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9863
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      68.308
_cell_measurement_theta_min      4.468
_shelx_estimated_absorpt_T_max   0.901
_shelx_estimated_absorpt_T_min   0.883
_exptl_absorpt_coefficient_mu    0.711
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5772
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0969 before and 0.0751 after correction.
The Ratio of minimum to maximum transmission is 0.7664.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0560
_diffrn_reflns_av_unetI/netI     0.0283
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            31876
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.308
_diffrn_reflns_theta_min         4.468
_diffrn_ambient_temperature      296.66
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.760
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                3723
_reflns_number_total             4197
_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 V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.168
_refine_diff_density_min         -0.160
_refine_diff_density_rms         0.027
_refine_ls_abs_structure_details 
;
 Flack x determined using 1454 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.20(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     287
_refine_ls_number_reflns         4197
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0397
_refine_ls_restrained_S_all      1.041
_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)+(0.0622P)²+0.2014P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1068
_refine_ls_wR_factor_ref         0.1122
_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:
 C3(H3), C5(H5)
2.b Secondary CH2 refined with riding coordinates:
 C1(H1a,H1b), C2(H2a,H2b), C6(H6a,H6b), C7(H7a,H7b)
2.c Aromatic/amide H refined with riding coordinates:
 C11(H11)
2.d X=CH2 refined with riding coordinates:
 C20(H20a,H20b)
2.e Idealised Me refined as rotating group:
 C21(H21a,H21b,H21c), C22(H22a,H22b,H22c), C23(H23a,H23b,H23c), C24(H24a,H24b,
 H24c), C25(H25a,H25b,H25c), C2'(H2'a,H2'b,H2'c), C3'(H3'a,H3'b,H3'c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.39045(16) 0.56296(16) 0.51162(14) 0.0744(6) Uani 1 1 d . . . . .
O2 O 0.2746(3) 0.5562(3) 0.3903(3) 0.1682(19) Uani 1 1 d . . . . .
O3 O 0.60858(14) 0.56240(13) 0.75765(12) 0.0586(4) Uani 1 1 d . . . . .
O4 O 0.78861(17) 0.51261(16) 0.76703(14) 0.0730(5) Uani 1 1 d . . . . .
O5 O 0.8552(2) 0.7706(2) 0.91902(15) 0.0947(8) Uani 1 1 d . . . . .
O6 O 0.89028(15) 0.69726(16) 0.78193(14) 0.0727(5) Uani 1 1 d . . . . .
C1 C 0.3712(2) 0.5591(2) 0.7190(2) 0.0675(7) Uani 1 1 d . . . . .
H1A H 0.427635 0.516804 0.690847 0.081 Uiso 1 1 calc R . . . .
H1B H 0.340910 0.526748 0.774178 0.081 Uiso 1 1 calc R . . . .
C2 C 0.2751(2) 0.5755(3) 0.6486(2) 0.0771(8) Uani 1 1 d . . . . .
H2A H 0.243588 0.513372 0.630136 0.092 Uiso 1 1 calc R . . . .
H2B H 0.215005 0.612526 0.678672 0.092 Uiso 1 1 calc R . . . .
C3 C 0.3149(2) 0.6288(2) 0.5619(2) 0.0724(8) Uani 1 1 d . . . . .
H3 H 0.248892 0.643074 0.521994 0.087 Uiso 1 1 calc R . . . .
C4 C 0.3800(2) 0.7239(2) 0.5814(2) 0.0709(7) Uani 1 1 d . . . . .
C5 C 0.4712(2) 0.7068(2) 0.65918(18) 0.0607(6) Uani 1 1 d . . . . .
H5 H 0.526523 0.662504 0.630692 0.073 Uiso 1 1 calc R . . . .
C6 C 0.5397(2) 0.7974(2) 0.6846(2) 0.0687(7) Uani 1 1 d . . . . .
H6A H 0.561536 0.831294 0.627569 0.082 Uiso 1 1 calc R . . . .
H6B H 0.493155 0.840669 0.722200 0.082 Uiso 1 1 calc R . . . .
C7 C 0.6457(2) 0.7694(2) 0.73971(19) 0.0652(7) Uani 1 1 d . . . . .
H7A H 0.688320 0.827559 0.754873 0.078 Uiso 1 1 calc R . . . .
H7B H 0.693625 0.728791 0.700480 0.078 Uiso 1 1 calc R . . . .
C8 C 0.6179(2) 0.7149(2) 0.83136(17) 0.0589(6) Uani 1 1 d . . . . .
C9 C 0.5342(2) 0.63042(19) 0.81194(17) 0.0574(6) Uani 1 1 d . . . . .
C10 C 0.4291(2) 0.6539(2) 0.74955(18) 0.0609(6) Uani 1 1 d . . . . .
C11 C 0.5061(2) 0.5784(2) 0.9025(2) 0.0649(7) Uani 1 1 d . . . . .
H11 H 0.433361 0.553215 0.910441 0.078 Uiso 1 1 calc R . . . .
C12 C 0.5814(2) 0.5674(2) 0.97122(18) 0.0666(7) Uani 1 1 d . . . . .
C13 C 0.6988(3) 0.6045(2) 0.95921(18) 0.0648(7) Uani 1 1 d . . . . .
C14 C 0.7217(2) 0.6510(2) 0.86308(18) 0.0594(6) Uani 1 1 d . . . . .
C15 C 0.7158(2) 0.5683(2) 0.79112(17) 0.0576(6) Uani 1 1 d . . . . .
C19 C 0.8302(2) 0.7119(2) 0.86024(19) 0.0668(7) Uani 1 1 d . . . . .
C20 C 0.7777(3) 0.5942(3) 1.0255(2) 0.0845(10) Uani 1 1 d . . . . .
H20A H 0.760038 0.562881 1.081624 0.101 Uiso 1 1 calc R . . . .
H20B H 0.850684 0.618394 1.015804 0.101 Uiso 1 1 calc R . . . .
C21 C 0.5501(3) 0.5186(3) 1.0627(2) 0.0858(10) Uani 1 1 d . . . . .
H21A H 0.473766 0.494215 1.058694 0.129 Uiso 1 1 calc GR . . . .
H21B H 0.555133 0.564648 1.113197 0.129 Uiso 1 1 calc GR . . . .
H21C H 0.601582 0.465929 1.074355 0.129 Uiso 1 1 calc GR . . . .
C22 C 0.5818(3) 0.7881(2) 0.9073(2) 0.0747(8) Uani 1 1 d . . . . .
H22A H 0.648197 0.818238 0.933559 0.112 Uiso 1 1 calc GR . . . .
H22B H 0.540744 0.755033 0.956123 0.112 Uiso 1 1 calc GR . . . .
H22C H 0.533875 0.836660 0.879538 0.112 Uiso 1 1 calc GR . . . .
C23 C 0.3461(2) 0.7141(3) 0.8100(2) 0.0789(8) Uani 1 1 d . . . . .
H23A H 0.348713 0.691749 0.874014 0.118 Uiso 1 1 calc GR . . . .
H23B H 0.270179 0.706851 0.785975 0.118 Uiso 1 1 calc GR . . . .
H23C H 0.367611 0.781164 0.807719 0.118 Uiso 1 1 calc GR . . . .
C24 C 0.2926(3) 0.8034(3) 0.6034(3) 0.0966(11) Uani 1 1 d . . . . .
H24A H 0.331471 0.860705 0.624399 0.145 Uiso 1 1 calc GR . . . .
H24B H 0.242024 0.781338 0.651991 0.145 Uiso 1 1 calc GR . . . .
H24C H 0.249648 0.818027 0.547686 0.145 Uiso 1 1 calc GR . . . .
C25 C 0.4415(3) 0.7550(3) 0.4900(2) 0.0895(10) Uani 1 1 d . . . . .
H25A H 0.503900 0.711794 0.478071 0.134 Uiso 1 1 calc GR . . . .
H25B H 0.469637 0.819861 0.496953 0.134 Uiso 1 1 calc GR . . . .
H25C H 0.389035 0.752479 0.438194 0.134 Uiso 1 1 calc GR . . . .
C1' C 0.3598(3) 0.5326(3) 0.4278(2) 0.0800(9) Uani 1 1 d . . . . .
C2' C 0.4469(4) 0.4689(3) 0.3831(3) 0.1028(12) Uani 1 1 d . . . . .
H2'A H 0.439082 0.404129 0.406948 0.154 Uiso 1 1 calc GR . . . .
H2'B H 0.521583 0.492877 0.397470 0.154 Uiso 1 1 calc GR . . . .
H2'C H 0.436034 0.468629 0.316090 0.154 Uiso 1 1 calc GR . . . .
C3' C 0.9862(3) 0.7614(3) 0.7689(3) 0.0920(10) Uani 1 1 d . . . . .
H3'A H 0.959429 0.826699 0.761776 0.138 Uiso 1 1 calc GR . . . .
H3'B H 1.027411 0.742539 0.713449 0.138 Uiso 1 1 calc GR . . . .
H3'C H 1.035379 0.757465 0.822705 0.138 Uiso 1 1 calc GR . . . .


_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 C3 1.457(3) . ?
O1 C1' 1.311(4) . ?
O2 C1' 1.181(4) . ?
O3 C9 1.496(3) . ?
O3 C15 1.349(3) . ?
O4 C15 1.199(3) . ?
O5 C19 1.199(3) . ?
O6 C19 1.333(3) . ?
O6 C3' 1.444(4) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.525(4) . ?
C1 C10 1.537(4) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.508(5) . ?
C3 H3 0.9800 . ?
C3 C4 1.544(5) . ?
C4 C5 1.557(4) . ?
C4 C24 1.535(4) . ?
C4 C25 1.546(5) . ?
C5 H5 0.9800 . ?
C5 C6 1.530(4) . ?
C5 C10 1.557(4) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.521(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.538(4) . ?
C8 C9 1.549(3) . ?
C8 C14 1.571(4) . ?
C8 C22 1.537(3) . ?
C9 C10 1.555(4) . ?
C9 C11 1.510(4) . ?
C10 C23 1.542(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.325(4) . ?
C12 C13 1.481(4) . ?
C12 C21 1.508(4) . ?
C13 C14 1.532(4) . ?
C13 C20 1.330(4) . ?
C14 C15 1.533(4) . ?
C14 C19 1.527(4) . ?
C20 H20A 0.9300 . ?
C20 H20B 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C1' C2' 1.491(5) . ?
C2' H2'A 0.9600 . ?
C2' H2'B 0.9600 . ?
C2' H2'C 0.9600 . ?
C3' H3'A 0.9600 . ?
C3' H3'B 0.9600 . ?
C3' H3'C 0.9600 . ?

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
C1' O1 C3 118.4(2) . . ?
C15 O3 C9 109.04(18) . . ?
C19 O6 C3' 115.3(3) . . ?
H1A C1 H1B 107.8 . . ?
C2 C1 H1A 109.0 . . ?
C2 C1 H1B 109.0 . . ?
C2 C1 C10 112.8(3) . . ?
C10 C1 H1A 109.0 . . ?
C10 C1 H1B 109.0 . . ?
C1 C2 H2A 109.2 . . ?
C1 C2 H2B 109.2 . . ?
H2A C2 H2B 107.9 . . ?
C3 C2 C1 112.2(2) . . ?
C3 C2 H2A 109.2 . . ?
C3 C2 H2B 109.2 . . ?
O1 C3 C2 106.6(3) . . ?
O1 C3 H3 108.9 . . ?
O1 C3 C4 108.4(2) . . ?
C2 C3 H3 108.9 . . ?
C2 C3 C4 114.9(3) . . ?
C4 C3 H3 108.9 . . ?
C3 C4 C5 109.9(2) . . ?
C3 C4 C25 108.5(3) . . ?
C24 C4 C3 108.2(3) . . ?
C24 C4 C5 115.1(3) . . ?
C24 C4 C25 106.6(3) . . ?
C25 C4 C5 108.4(2) . . ?
C4 C5 H5 105.0 . . ?
C4 C5 C10 115.9(2) . . ?
C6 C5 C4 114.0(2) . . ?
C6 C5 H5 105.0 . . ?
C6 C5 C10 110.8(2) . . ?
C10 C5 H5 105.0 . . ?
C5 C6 H6A 109.6 . . ?
C5 C6 H6B 109.6 . . ?
H6A C6 H6B 108.1 . . ?
C7 C6 C5 110.2(2) . . ?
C7 C6 H6A 109.6 . . ?
C7 C6 H6B 109.6 . . ?
C6 C7 H7A 109.1 . . ?
C6 C7 H7B 109.1 . . ?
C6 C7 C8 112.6(2) . . ?
H7A C7 H7B 107.8 . . ?
C8 C7 H7A 109.1 . . ?
C8 C7 H7B 109.1 . . ?
C7 C8 C9 110.6(2) . . ?
C7 C8 C14 110.6(2) . . ?
C9 C8 C14 97.0(2) . . ?
C22 C8 C7 109.3(2) . . ?
C22 C8 C9 116.4(2) . . ?
C22 C8 C14 112.5(2) . . ?
O3 C9 C8 101.13(18) . . ?
O3 C9 C10 107.54(18) . . ?
O3 C9 C11 105.6(2) . . ?
C8 C9 C10 116.7(2) . . ?
C11 C9 C8 110.2(2) . . ?
C11 C9 C10 114.3(2) . . ?
C1 C10 C5 107.9(2) . . ?
C1 C10 C9 109.6(2) . . ?
C1 C10 C23 109.6(2) . . ?
C9 C10 C5 108.3(2) . . ?
C23 C10 C5 114.0(2) . . ?
C23 C10 C9 107.3(2) . . ?
C9 C11 H11 118.8 . . ?
C12 C11 C9 122.4(2) . . ?
C12 C11 H11 118.8 . . ?
C11 C12 C13 119.8(3) . . ?
C11 C12 C21 121.5(3) . . ?
C13 C12 C21 118.7(3) . . ?
C12 C13 C14 114.3(2) . . ?
C20 C13 C12 122.1(3) . . ?
C20 C13 C14 123.5(3) . . ?
C13 C14 C8 110.7(2) . . ?
C13 C14 C15 105.9(2) . . ?
C15 C14 C8 101.0(2) . . ?
C19 C14 C8 109.4(2) . . ?
C19 C14 C13 113.6(2) . . ?
C19 C14 C15 115.5(2) . . ?
O3 C15 C14 108.8(2) . . ?
O4 C15 O3 121.8(2) . . ?
O4 C15 C14 129.4(2) . . ?
O5 C19 O6 123.6(3) . . ?
O5 C19 C14 123.9(3) . . ?
O6 C19 C14 112.4(2) . . ?
C13 C20 H20A 120.0 . . ?
C13 C20 H20B 120.0 . . ?
H20A C20 H20B 120.0 . . ?
C12 C21 H21A 109.5 . . ?
C12 C21 H21B 109.5 . . ?
C12 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C8 C22 H22A 109.5 . . ?
C8 C22 H22B 109.5 . . ?
C8 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C10 C23 H23A 109.5 . . ?
C10 C23 H23B 109.5 . . ?
C10 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C4 C24 H24A 109.5 . . ?
C4 C24 H24B 109.5 . . ?
C4 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C4 C25 H25A 109.5 . . ?
C4 C25 H25B 109.5 . . ?
C4 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O1 C1' C2' 112.7(3) . . ?
O2 C1' O1 123.7(3) . . ?
O2 C1' C2' 123.5(3) . . ?
C1' C2' H2'A 109.5 . . ?
C1' C2' H2'B 109.5 . . ?
C1' C2' H2'C 109.5 . . ?
H2'A C2' H2'B 109.5 . . ?
H2'A C2' H2'C 109.5 . . ?
H2'B C2' H2'C 109.5 . . ?
O6 C3' H3'A 109.5 . . ?
O6 C3' H3'B 109.5 . . ?
O6 C3' H3'C 109.5 . . ?
H3'A C3' H3'B 109.5 . . ?
H3'A C3' H3'C 109.5 . . ?
H3'B C3' H3'C 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 C3 C4 C5 -72.1(3) . . . . ?
O1 C3 C4 C24 161.5(3) . . . . ?
O1 C3 C4 C25 46.2(3) . . . . ?
O3 C9 C10 C1 54.5(3) . . . . ?
O3 C9 C10 C5 -63.0(3) . . . . ?
O3 C9 C10 C23 173.4(2) . . . . ?
O3 C9 C11 C12 73.8(3) . . . . ?
C1 C2 C3 O1 68.1(3) . . . . ?
C1 C2 C3 C4 -51.9(4) . . . . ?
C2 C1 C10 C5 -55.8(3) . . . . ?
C2 C1 C10 C9 -173.6(2) . . . . ?
C2 C1 C10 C23 68.8(3) . . . . ?
C2 C3 C4 C5 46.9(3) . . . . ?
C2 C3 C4 C24 -79.5(3) . . . . ?
C2 C3 C4 C25 165.2(3) . . . . ?
C3 O1 C1' O2 0.6(6) . . . . ?
C3 O1 C1' C2' 177.8(3) . . . . ?
C3 C4 C5 C6 -179.3(2) . . . . ?
C3 C4 C5 C10 -48.8(3) . . . . ?
C4 C5 C6 C7 -164.6(2) . . . . ?
C4 C5 C10 C1 53.4(3) . . . . ?
C4 C5 C10 C9 172.0(2) . . . . ?
C4 C5 C10 C23 -68.6(3) . . . . ?
C5 C6 C7 C8 -59.1(3) . . . . ?
C6 C5 C10 C1 -174.7(2) . . . . ?
C6 C5 C10 C9 -56.1(3) . . . . ?
C6 C5 C10 C23 63.3(3) . . . . ?
C6 C7 C8 C9 49.9(3) . . . . ?
C6 C7 C8 C14 156.2(2) . . . . ?
C6 C7 C8 C22 -79.4(3) . . . . ?
C7 C8 C9 O3 69.5(2) . . . . ?
C7 C8 C9 C10 -46.7(3) . . . . ?
C7 C8 C9 C11 -179.1(2) . . . . ?
C7 C8 C14 C13 174.4(2) . . . . ?
C7 C8 C14 C15 -73.7(2) . . . . ?
C7 C8 C14 C19 48.5(3) . . . . ?
C8 C9 C10 C1 167.1(2) . . . . ?
C8 C9 C10 C5 49.7(3) . . . . ?
C8 C9 C10 C23 -73.9(3) . . . . ?
C8 C9 C11 C12 -34.6(4) . . . . ?
C8 C14 C15 O3 -23.2(3) . . . . ?
C8 C14 C15 O4 159.3(3) . . . . ?
C8 C14 C19 O5 77.2(4) . . . . ?
C8 C14 C19 O6 -98.7(3) . . . . ?
C9 O3 C15 O4 170.9(2) . . . . ?
C9 O3 C15 C14 -6.8(3) . . . . ?
C9 C8 C14 C13 -70.4(2) . . . . ?
C9 C8 C14 C15 41.4(2) . . . . ?
C9 C8 C14 C19 163.6(2) . . . . ?
C9 C11 C12 C13 -1.7(4) . . . . ?
C9 C11 C12 C21 177.6(3) . . . . ?
C10 C1 C2 C3 56.8(3) . . . . ?
C10 C5 C6 C7 62.5(3) . . . . ?
C10 C9 C11 C12 -168.2(3) . . . . ?
C11 C9 C10 C1 -62.4(3) . . . . ?
C11 C9 C10 C5 -179.8(2) . . . . ?
C11 C9 C10 C23 56.6(3) . . . . ?
C11 C12 C13 C14 -1.8(4) . . . . ?
C11 C12 C13 C20 -179.2(3) . . . . ?
C12 C13 C14 C8 41.2(3) . . . . ?
C12 C13 C14 C15 -67.5(3) . . . . ?
C12 C13 C14 C19 164.7(2) . . . . ?
C13 C14 C15 O3 92.3(3) . . . . ?
C13 C14 C15 O4 -85.2(3) . . . . ?
C13 C14 C19 O5 -47.1(4) . . . . ?
C13 C14 C19 O6 137.1(3) . . . . ?
C14 C8 C9 O3 -45.6(2) . . . . ?
C14 C8 C9 C10 -161.9(2) . . . . ?
C14 C8 C9 C11 65.7(2) . . . . ?
C15 O3 C9 C8 34.6(2) . . . . ?
C15 O3 C9 C10 157.4(2) . . . . ?
C15 O3 C9 C11 -80.2(2) . . . . ?
C15 C14 C19 O5 -169.7(3) . . . . ?
C15 C14 C19 O6 14.4(4) . . . . ?
C19 C14 C15 O3 -141.1(2) . . . . ?
C19 C14 C15 O4 41.5(4) . . . . ?
C20 C13 C14 C8 -141.4(3) . . . . ?
C20 C13 C14 C15 109.9(3) . . . . ?
C20 C13 C14 C19 -17.9(4) . . . . ?
C21 C12 C13 C14 179.0(3) . . . . ?
C21 C12 C13 C20 1.6(5) . . . . ?
C22 C8 C9 O3 -165.0(2) . . . . ?
C22 C8 C9 C10 78.7(3) . . . . ?
C22 C8 C9 C11 -53.6(3) . . . . ?
C22 C8 C14 C13 51.9(3) . . . . ?
C22 C8 C14 C15 163.8(2) . . . . ?
C22 C8 C14 C19 -74.0(3) . . . . ?
C24 C4 C5 C6 -56.9(4) . . . . ?
C24 C4 C5 C10 73.6(4) . . . . ?
C25 C4 C5 C6 62.3(3) . . . . ?
C25 C4 C5 C10 -167.2(3) . . . . ?
C1' O1 C3 C2 115.6(3) . . . . ?
C1' O1 C3 C4 -120.2(3) . . . . ?
C3' O6 C19 O5 -3.4(4) . . . . ?
C3' O6 C19 C14 172.4(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
