# Supplementary Information (SI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cu_2022489_0m
_database_code_depnum_ccdc_archive 'CCDC 2255800'
loop_
_audit_author_name
_audit_author_address
'Shushuai Chen'
;Shanghai Institute of Materia Medica
China
;
_audit_update_record             
;
2023-04-12 deposited with the CCDC.	2024-11-04 downloaded from the CCDC.
;
_audit_creation_date             2022-06-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H42 O5'
_chemical_formula_sum            'C29 H42 O5'
_chemical_formula_weight         470.62
_chemical_absolute_configuration rmad
_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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.6163(3)
_cell_length_b                   7.9028(2)
_cell_length_c                   17.3878(5)
_cell_angle_alpha                90
_cell_angle_beta                 103.8880(10)
_cell_angle_gamma                90
_cell_volume                     1282.77(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9932
_cell_measurement_temperature    170
_cell_measurement_theta_max      74.49
_cell_measurement_theta_min      2.62
_shelx_estimated_absorpt_T_max   0.968
_shelx_estimated_absorpt_T_min   0.909
_exptl_absorpt_coefficient_mu    0.648
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_correction_T_min  0.5727
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1597 before and 0.0933 after correction. The Ratio of minimum to maximum transmission is 0.7598. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_av_unetI/netI     0.0360
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16663
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.487
_diffrn_reflns_theta_min         2.618
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.987
_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_standards_number         0
_reflns_Friedel_coverage         0.818
_reflns_Friedel_fraction_full    0.973
_reflns_Friedel_fraction_max     0.941
_reflns_number_gt                4954
_reflns_number_total             5052
_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 V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.269
_refine_diff_density_min         -0.147
_refine_diff_density_rms         0.033
_refine_ls_abs_structure_details 
;
 Flack x determined using 2190 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.07(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     314
_refine_ls_number_reflns         5052
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0314
_refine_ls_R_factor_gt           0.0309
_refine_ls_restrained_S_all      1.053
_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)+(0.0459P)²+0.1407P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0817
_refine_ls_wR_factor_ref         0.0822
_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, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C8(H8), C14(H14), C26(H26), C22(H22), C9(H9), C20(H20)
2.b Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C12(H12A,H12B), C23(H23A,H23B), C15(H15A,H15B), C7(H7A,H7B),
 C11(H11A,H11B), C4(H4A,H4B)
2.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C2(H2A), C3(H3)
2.d Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C29(H29A,H29B,H29C), C27(H27A,H27B,
 H27C), C21(H21A,H21B,H21C), C28(H28A,H28B,H28C)
2.e Idealised tetrahedral OH refined as rotating group:
 O2(H2)
;
_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
O2 O 0.50962(11) 0.50940(17) 0.64556(7) 0.0266(3) Uani 1 1 d . . . . .
H2 H 0.556606 0.427807 0.669743 0.040 Uiso 1 1 calc GR . . . .
O3 O 0.34101(13) 0.60874(16) 0.85675(7) 0.0269(3) Uani 1 1 d . . . . .
O4 O 0.57671(13) 0.33796(15) 0.92639(7) 0.0291(3) Uani 1 1 d . . . . .
O5 O 0.28713(13) 0.37498(18) 0.92638(8) 0.0321(3) Uani 1 1 d . . . . .
O1 O 0.31289(19) 0.7367(2) 0.27633(9) 0.0537(5) Uani 1 1 d . . . . .
C6 C 0.15782(19) 0.2074(2) 0.30991(11) 0.0301(4) Uani 1 1 d . . . . .
H6 H 0.141303 0.101837 0.283107 0.036 Uiso 1 1 calc R . . . .
C8 C 0.19832(15) 0.3717(2) 0.43602(9) 0.0217(3) Uani 1 1 d . . . . .
H8 H 0.094590 0.380102 0.436086 0.026 Uiso 1 1 calc R . . . .
C14 C 0.28707(15) 0.3781(2) 0.52142(9) 0.0211(3) Uani 1 1 d . . . . .
H14 H 0.389753 0.375240 0.518708 0.025 Uiso 1 1 calc R . . . .
C26 C 0.36753(18) 0.5255(2) 0.93002(10) 0.0259(3) Uani 1 1 d . . . . .
H26 H 0.336867 0.602981 0.968337 0.031 Uiso 1 1 calc R . . . .
C16 C 0.32360(17) 0.3091(2) 0.66085(10) 0.0250(3) Uani 1 1 d . . . . .
H16A H 0.408961 0.245946 0.690000 0.030 Uiso 1 1 calc R . . . .
H16B H 0.248659 0.301349 0.691034 0.030 Uiso 1 1 calc R . . . .
C18 C 0.11195(17) 0.5647(2) 0.57233(10) 0.0295(4) Uani 1 1 d . . . . .
H18A H 0.048470 0.562865 0.519025 0.044 Uiso 1 1 calc GR . . . .
H18B H 0.102408 0.673450 0.597642 0.044 Uiso 1 1 calc GR . . . .
H18C H 0.085567 0.472805 0.603941 0.044 Uiso 1 1 calc GR . . . .
C12 C 0.3160(2) 0.6879(2) 0.52171(10) 0.0281(4) Uani 1 1 d . . . . .
H12A H 0.419442 0.676436 0.523944 0.034 Uiso 1 1 calc R . . . .
H12B H 0.301593 0.796083 0.547418 0.034 Uiso 1 1 calc R . . . .
C23 C 0.57413(18) 0.5748(2) 0.83297(10) 0.0282(4) Uani 1 1 d . . . . .
H23A H 0.629386 0.522311 0.797952 0.034 Uiso 1 1 calc R . . . .
H23B H 0.589342 0.698639 0.832775 0.034 Uiso 1 1 calc R . . . .
C15 C 0.2680(2) 0.2338(2) 0.57701(10) 0.0287(4) Uani 1 1 d . . . . .
H15A H 0.324856 0.133462 0.569379 0.034 Uiso 1 1 calc R . . . .
H15B H 0.166042 0.200862 0.567859 0.034 Uiso 1 1 calc R . . . .
C7 C 0.22331(18) 0.2053(2) 0.39701(10) 0.0262(3) Uani 1 1 d . . . . .
H7A H 0.327586 0.184875 0.406248 0.031 Uiso 1 1 calc R . . . .
H7B H 0.181463 0.111353 0.421647 0.031 Uiso 1 1 calc R . . . .
C22 C 0.41565(17) 0.5359(2) 0.80157(9) 0.0245(3) Uani 1 1 d . . . . .
H22 H 0.401876 0.410470 0.800360 0.029 Uiso 1 1 calc R . . . .
C9 C 0.23837(16) 0.5237(2) 0.38990(9) 0.0221(3) Uani 1 1 d . . . . .
H9 H 0.340867 0.507960 0.388385 0.027 Uiso 1 1 calc R . . . .
C5 C 0.12122(18) 0.3473(2) 0.26759(10) 0.0281(4) Uani 1 1 d . . . . .
C1 C 0.23035(18) 0.6238(2) 0.25003(10) 0.0293(4) Uani 1 1 d . . . . .
C11 C 0.2304(2) 0.6906(2) 0.43421(10) 0.0278(3) Uani 1 1 d . . . . .
H11A H 0.128756 0.715657 0.432392 0.033 Uiso 1 1 calc R . . . .
H11B H 0.267308 0.783355 0.406357 0.033 Uiso 1 1 calc R . . . .
C17 C 0.36291(16) 0.4972(2) 0.65101(9) 0.0221(3) Uani 1 1 d . . . . .
C19 C 0.00334(18) 0.6173(3) 0.29192(11) 0.0333(4) Uani 1 1 d . . . . .
H19A H -0.049814 0.566772 0.327714 0.050 Uiso 1 1 calc GR . . . .
H19B H -0.052444 0.605758 0.237060 0.050 Uiso 1 1 calc GR . . . .
H19C H 0.020217 0.737425 0.304739 0.050 Uiso 1 1 calc GR . . . .
C25 C 0.52380(18) 0.4790(2) 0.96521(10) 0.0258(3) Uani 1 1 d . . . . .
C20 C 0.34110(18) 0.6092(2) 0.72018(10) 0.0263(3) Uani 1 1 d . . . . .
H20 H 0.236111 0.606365 0.717588 0.032 Uiso 1 1 calc R . . . .
C29 C 0.1375(2) 0.4044(3) 0.90128(13) 0.0415(5) Uani 1 1 d . . . . .
H29A H 0.113811 0.443559 0.846187 0.062 Uiso 1 1 calc GR . . . .
H29B H 0.109612 0.490871 0.935091 0.062 Uiso 1 1 calc GR . . . .
H29C H 0.085826 0.299138 0.905214 0.062 Uiso 1 1 calc GR . . . .
C27 C 0.5629(2) 0.4749(2) 1.05440(11) 0.0324(4) Uani 1 1 d . . . . .
H27A H 0.489720 0.411946 1.073234 0.049 Uiso 1 1 calc GR . . . .
H27B H 0.568402 0.590827 1.074935 0.049 Uiso 1 1 calc GR . . . .
H27C H 0.655964 0.419276 1.073083 0.049 Uiso 1 1 calc GR . . . .
C24 C 0.62737(17) 0.5075(2) 0.91634(10) 0.0276(3) Uani 1 1 d . . . . .
C21 C 0.3789(3) 0.7955(3) 0.71267(11) 0.0395(4) Uani 1 1 d . . . . .
H21A H 0.381447 0.853935 0.762701 0.059 Uiso 1 1 calc GR . . . .
H21B H 0.306507 0.848211 0.670016 0.059 Uiso 1 1 calc GR . . . .
H21C H 0.473033 0.803769 0.700473 0.059 Uiso 1 1 calc GR . . . .
C10 C 0.14912(16) 0.5251(2) 0.30184(9) 0.0240(3) Uani 1 1 d . . . . .
C28 C 0.78385(19) 0.5371(3) 0.95341(12) 0.0389(4) Uani 1 1 d . . . . .
H28A H 0.809763 0.482393 1.005483 0.058 Uiso 1 1 calc GR . . . .
H28B H 0.802086 0.658945 0.959575 0.058 Uiso 1 1 calc GR . . . .
H28C H 0.841513 0.489196 0.919305 0.058 Uiso 1 1 calc GR . . . .
C13 C 0.26820(16) 0.5409(2) 0.56667(9) 0.0219(3) Uani 1 1 d . . . . .
C2 C 0.2018(2) 0.5836(3) 0.16489(11) 0.0384(4) Uani 1 1 d . . . . .
H2A H 0.244985 0.651278 0.131887 0.046 Uiso 1 1 calc R . . . .
C4 C 0.0520(2) 0.3369(3) 0.17986(11) 0.0405(5) Uani 1 1 d . . . . .
H4A H 0.061337 0.220025 0.161194 0.049 Uiso 1 1 calc R . . . .
H4B H -0.051397 0.362604 0.170971 0.049 Uiso 1 1 calc R . . . .
C3 C 0.1181(3) 0.4567(3) 0.13279(12) 0.0418(5) Uani 1 1 d . . . . .
H3 H 0.099183 0.441163 0.077063 0.050 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O2 H2 0.8400 . ?
O2 C17 1.4397(18) . ?
O3 C26 1.402(2) . ?
O3 C22 1.4482(19) . ?
O4 C25 1.457(2) . ?
O4 C24 1.451(2) . ?
O5 C26 1.412(2) . ?
O5 C29 1.419(2) . ?
O1 C1 1.209(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.494(2) . ?
C6 C5 1.328(3) . ?
C8 H8 1.0000 . ?
C8 C14 1.526(2) . ?
C8 C7 1.524(2) . ?
C8 C9 1.544(2) . ?
C14 H14 1.0000 . ?
C14 C15 1.534(2) . ?
C14 C13 1.542(2) . ?
C26 H26 1.0000 . ?
C26 C25 1.525(2) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C15 1.546(2) . ?
C16 C17 1.553(2) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C18 C13 1.541(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C11 1.547(2) . ?
C12 C13 1.531(2) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C22 1.522(2) . ?
C23 C24 1.513(2) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C22 H22 1.0000 . ?
C22 C20 1.538(2) . ?
C9 H9 1.0000 . ?
C9 C11 1.539(2) . ?
C9 C10 1.565(2) . ?
C5 C10 1.525(2) . ?
C5 C4 1.513(2) . ?
C1 C10 1.538(2) . ?
C1 C2 1.474(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C17 C20 1.548(2) . ?
C17 C13 1.568(2) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C19 C10 1.552(2) . ?
C25 C27 1.506(2) . ?
C25 C24 1.473(2) . ?
C20 H20 1.0000 . ?
C20 C21 1.530(3) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C24 C28 1.506(2) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C2 H2A 0.9500 . ?
C2 C3 1.323(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C3 1.490(3) . ?
C3 H3 0.9500 . ?

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
C17 O2 H2 109.5 . . ?
C26 O3 C22 113.87(12) . . ?
C24 O4 C25 60.90(11) . . ?
C26 O5 C29 112.31(15) . . ?
C7 C6 H6 117.9 . . ?
C5 C6 H6 117.9 . . ?
C5 C6 C7 124.18(16) . . ?
C14 C8 H8 108.8 . . ?
C14 C8 C9 109.18(13) . . ?
C7 C8 H8 108.8 . . ?
C7 C8 C14 110.54(13) . . ?
C7 C8 C9 110.74(12) . . ?
C9 C8 H8 108.8 . . ?
C8 C14 H14 106.3 . . ?
C8 C14 C15 117.71(13) . . ?
C8 C14 C13 114.69(13) . . ?
C15 C14 H14 106.3 . . ?
C15 C14 C13 104.61(12) . . ?
C13 C14 H14 106.3 . . ?
O3 C26 O5 112.11(14) . . ?
O3 C26 H26 107.5 . . ?
O3 C26 C25 115.12(14) . . ?
O5 C26 H26 107.5 . . ?
O5 C26 C25 106.93(13) . . ?
C25 C26 H26 107.5 . . ?
H16A C16 H16B 108.5 . . ?
C15 C16 H16A 110.2 . . ?
C15 C16 H16B 110.2 . . ?
C15 C16 C17 107.61(13) . . ?
C17 C16 H16A 110.2 . . ?
C17 C16 H16B 110.2 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H12A C12 H12B 108.0 . . ?
C11 C12 H12A 109.4 . . ?
C11 C12 H12B 109.4 . . ?
C13 C12 H12A 109.4 . . ?
C13 C12 H12B 109.4 . . ?
C13 C12 C11 111.02(14) . . ?
H23A C23 H23B 108.1 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
C24 C23 C22 110.63(14) . . ?
C14 C15 C16 103.98(13) . . ?
C14 C15 H15A 111.0 . . ?
C14 C15 H15B 111.0 . . ?
C16 C15 H15A 111.0 . . ?
C16 C15 H15B 111.0 . . ?
H15A C15 H15B 109.0 . . ?
C6 C7 C8 111.64(14) . . ?
C6 C7 H7A 109.3 . . ?
C6 C7 H7B 109.3 . . ?
C8 C7 H7A 109.3 . . ?
C8 C7 H7B 109.3 . . ?
H7A C7 H7B 108.0 . . ?
O3 C22 C23 107.17(13) . . ?
O3 C22 H22 108.9 . . ?
O3 C22 C20 105.33(13) . . ?
C23 C22 H22 108.9 . . ?
C23 C22 C20 117.38(14) . . ?
C20 C22 H22 108.9 . . ?
C8 C9 H9 106.7 . . ?
C8 C9 C10 111.56(13) . . ?
C11 C9 C8 111.01(12) . . ?
C11 C9 H9 106.7 . . ?
C11 C9 C10 113.68(13) . . ?
C10 C9 H9 106.7 . . ?
C6 C5 C10 123.54(15) . . ?
C6 C5 C4 120.50(17) . . ?
C4 C5 C10 115.93(16) . . ?
O1 C1 C10 122.14(16) . . ?
O1 C1 C2 119.09(17) . . ?
C2 C1 C10 118.72(16) . . ?
C12 C11 H11A 108.8 . . ?
C12 C11 H11B 108.8 . . ?
C9 C11 C12 113.67(14) . . ?
C9 C11 H11A 108.8 . . ?
C9 C11 H11B 108.8 . . ?
H11A C11 H11B 107.7 . . ?
O2 C17 C16 109.87(13) . . ?
O2 C17 C20 109.29(13) . . ?
O2 C17 C13 106.38(12) . . ?
C16 C17 C13 102.25(13) . . ?
C20 C17 C16 112.32(13) . . ?
C20 C17 C13 116.36(13) . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C10 C19 H19A 109.5 . . ?
C10 C19 H19B 109.5 . . ?
C10 C19 H19C 109.5 . . ?
O4 C25 C26 114.74(14) . . ?
O4 C25 C27 115.60(14) . . ?
O4 C25 C24 59.35(11) . . ?
C27 C25 C26 113.37(14) . . ?
C24 C25 C26 117.97(14) . . ?
C24 C25 C27 124.13(15) . . ?
C22 C20 C17 112.31(14) . . ?
C22 C20 H20 106.0 . . ?
C17 C20 H20 106.0 . . ?
C21 C20 C22 111.90(15) . . ?
C21 C20 C17 113.88(15) . . ?
C21 C20 H20 106.0 . . ?
O5 C29 H29A 109.5 . . ?
O5 C29 H29B 109.5 . . ?
O5 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O4 C24 C23 113.17(14) . . ?
O4 C24 C25 59.75(10) . . ?
O4 C24 C28 114.93(15) . . ?
C25 C24 C23 119.09(14) . . ?
C25 C24 C28 121.40(15) . . ?
C28 C24 C23 115.41(15) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C5 C10 C9 112.26(14) . . ?
C5 C10 C1 107.74(13) . . ?
C5 C10 C19 108.63(14) . . ?
C1 C10 C9 109.90(13) . . ?
C1 C10 C19 105.63(15) . . ?
C19 C10 C9 112.37(13) . . ?
C24 C28 H28A 109.5 . . ?
C24 C28 H28B 109.5 . . ?
C24 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C14 C13 C17 100.37(12) . . ?
C18 C13 C14 111.74(13) . . ?
C18 C13 C17 108.88(13) . . ?
C12 C13 C14 106.61(12) . . ?
C12 C13 C18 110.94(14) . . ?
C12 C13 C17 117.82(13) . . ?
C1 C2 H2A 118.8 . . ?
C3 C2 C1 122.34(18) . . ?
C3 C2 H2A 118.8 . . ?
C5 C4 H4A 109.2 . . ?
C5 C4 H4B 109.2 . . ?
H4A C4 H4B 107.9 . . ?
C3 C4 C5 112.14(16) . . ?
C3 C4 H4A 109.2 . . ?
C3 C4 H4B 109.2 . . ?
C2 C3 C4 123.14(18) . . ?
C2 C3 H3 118.4 . . ?
C4 C3 H3 118.4 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
