# 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. 
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data_20180829-XSS3-7-11
_database_code_depnum_ccdc_archive 'CCDC 1915464'
loop_
_audit_author_name
_audit_author_address
'Xiaonian Li'
;Kunming Institute of Botany, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2019-05-11 deposited with the CCDC.	2021-03-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H42 O5'
_chemical_formula_sum            'C27 H42 O5'
_chemical_formula_weight         446.60

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_H-M_alt        'P 21 21 2'
_space_group_name_Hall           'P 2 2ab'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z'
'-x, -y, z'

_cell_length_a                   15.67320(10)
_cell_length_b                   18.52290(10)
_cell_length_c                   8.80130(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2555.13(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    57913
_cell_measurement_theta_min      2.8020
_cell_measurement_theta_max      73.8060

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.161
_exptl_crystal_F_000             976
_exptl_transmission_factor_min   0.4015
_exptl_transmission_factor_max   0.5823
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    0.622
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            65846
_diffrn_reflns_av_unetI/netI     0.0078
_diffrn_reflns_av_R_equivalents  0.0249
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         3.694
_diffrn_reflns_theta_max         73.976
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5153
_reflns_number_gt                5139
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.758
_reflns_Friedel_fraction_max     0.989
_reflns_Friedel_fraction_full    0.999

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0349P)²+0.4248P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0041(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 2207 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.02(2)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         5153
_refine_ls_number_parameters     302
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0248
_refine_ls_R_factor_gt           0.0247
_refine_ls_wR_factor_ref         0.0643
_refine_ls_wR_factor_gt          0.0642
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.74060(6) -0.05491(5) 0.62650(10) 0.0181(2) Uani 1 1 d . . . . .
O2 O 0.77749(6) -0.04630(5) 0.77892(10) 0.0205(2) Uani 1 1 d . . . . .
O3 O 0.89576(6) 0.06243(5) 0.59773(12) 0.0250(2) Uani 1 1 d . . . . .
O4 O 0.75705(6) 0.22807(5) 0.57597(11) 0.0217(2) Uani 1 1 d . . . . .
O5 O 0.96950(7) -0.15247(6) 0.70821(13) 0.0276(2) Uani 1 1 d . . . . .
H35 H 1.0180(14) -0.1373(11) 0.670(2) 0.041 Uiso 1 1 d . U . . .
C1 C 0.55862(13) -0.08960(10) -0.07172(19) 0.0402(4) Uani 1 1 d . . . . .
H5 H 0.5848 -0.0416 -0.0679 0.060 Uiso 1 1 calc R U . . .
H4 H 0.4989 -0.0852 -0.1035 0.060 Uiso 1 1 calc R U . . .
H1 H 0.5896 -0.1198 -0.1447 0.060 Uiso 1 1 calc R U . . .
C2 C 0.56262(9) -0.12376(8) 0.08297(17) 0.0245(3) Uani 1 1 d . . . . .
C3 C 0.59725(9) -0.09054(8) 0.20202(16) 0.0231(3) Uani 1 1 d . . . . .
H9 H 0.5991 -0.1165 0.2950 0.028 Uiso 1 1 calc R U . . .
C4 C 0.63370(9) -0.01530(7) 0.20189(16) 0.0226(3) Uani 1 1 d . . . . .
H10 H 0.5869 0.0197 0.1856 0.027 Uiso 1 1 calc R U . . .
H11 H 0.6741 -0.0105 0.1161 0.027 Uiso 1 1 calc R U . . .
C5 C 0.68023(8) 0.00356(7) 0.35069(15) 0.0182(3) Uani 1 1 d . . . . .
H32 H 0.6420 -0.0113 0.4362 0.022 Uiso 1 1 calc R U . . .
C6 C 0.76198(9) -0.04110(7) 0.36412(15) 0.0191(3) Uani 1 1 d . . . . .
H33 H 0.7482 -0.0926 0.3467 0.023 Uiso 1 1 calc R U . . .
H34 H 0.8024 -0.0258 0.2839 0.023 Uiso 1 1 calc R U . . .
C7 C 0.80483(8) -0.03327(7) 0.51844(15) 0.0167(3) Uani 1 1 d . . . . .
C8 C 0.83861(9) -0.10414(7) 0.80663(15) 0.0214(3) Uani 1 1 d . . . . .
C9 C 0.86548(11) -0.08945(9) 0.96958(17) 0.0313(3) Uani 1 1 d . . . . .
H2 H 0.8844 -0.0392 0.9789 0.047 Uiso 1 1 calc R U . . .
H39 H 0.9124 -0.1218 0.9973 0.047 Uiso 1 1 calc R U . . .
H40 H 0.8170 -0.0978 1.0376 0.047 Uiso 1 1 calc R U . . .
C10 C 0.79716(10) -0.17816(7) 0.79111(18) 0.0257(3) Uani 1 1 d . . . . .
H41 H 0.7473 -0.1809 0.8581 0.039 Uiso 1 1 calc R U . . .
H3 H 0.8383 -0.2156 0.8196 0.039 Uiso 1 1 calc R U . . .
H42 H 0.7791 -0.1855 0.6856 0.039 Uiso 1 1 calc R U . . .
C11 C 0.52220(10) -0.19703(8) 0.0966(2) 0.0334(4) Uani 1 1 d . . . . .
H7 H 0.5326 -0.2164 0.1985 0.050 Uiso 1 1 calc R U . . .
H6 H 0.5470 -0.2295 0.0207 0.050 Uiso 1 1 calc R U . . .
H8 H 0.4606 -0.1929 0.0794 0.050 Uiso 1 1 calc R U . . .
C12 C 0.69676(8) 0.08614(7) 0.36828(15) 0.0176(3) Uani 1 1 d . . . . .
C13 C 0.75992(8) 0.10414(7) 0.50581(14) 0.0161(2) Uani 1 1 d . . . . .
C14 C 0.82674(8) 0.04666(7) 0.54460(14) 0.0171(3) Uani 1 1 d . . . . .
C15 C 0.69957(8) 0.11469(7) 0.64958(15) 0.0188(3) Uani 1 1 d . . . . .
H28 H 0.7129 0.0779 0.7292 0.023 Uiso 1 1 calc R U . . .
C16 C 0.60832(8) 0.10458(7) 0.59061(16) 0.0223(3) Uani 1 1 d . . . . .
H14 H 0.5889 0.0542 0.6059 0.027 Uiso 1 1 calc R U . . .
H15 H 0.5684 0.1376 0.6433 0.027 Uiso 1 1 calc R U . . .
C17 C 0.61369(9) 0.12262(8) 0.42185(16) 0.0221(3) Uani 1 1 d . . . . .
H13 H 0.6163 0.1755 0.4060 0.026 Uiso 1 1 calc R U . . .
H12 H 0.5638 0.1031 0.3664 0.026 Uiso 1 1 calc R U . . .
C18 C 0.72202(9) 0.19171(8) 0.70729(16) 0.0231(3) Uani 1 1 d . . . . .
C19 C 0.80210(8) 0.17820(7) 0.49117(14) 0.0174(3) Uani 1 1 d . . . . .
C20 C 0.87129(9) 0.19936(7) 0.41455(15) 0.0200(3) Uani 1 1 d . . . . .
C21 C 0.90484(10) 0.27520(8) 0.42939(18) 0.0280(3) Uani 1 1 d . . . . .
H16 H 0.8649 0.3041 0.4897 0.042 Uiso 1 1 calc R U . . .
H18 H 0.9109 0.2966 0.3282 0.042 Uiso 1 1 calc R U . . .
H17 H 0.9605 0.2742 0.4799 0.042 Uiso 1 1 calc R U . . .
C22 C 0.92136(9) 0.15203(8) 0.30872(16) 0.0247(3) Uani 1 1 d . . . . .
H20 H 0.8985 0.1028 0.3122 0.037 Uiso 1 1 calc R U . . .
H21 H 0.9814 0.1515 0.3399 0.037 Uiso 1 1 calc R U . . .
H19 H 0.9169 0.1708 0.2050 0.037 Uiso 1 1 calc R U . . .
C23 C 0.64766(11) 0.23796(9) 0.7594(2) 0.0346(4) Uani 1 1 d . . . . .
H22 H 0.6690 0.2849 0.7940 0.052 Uiso 1 1 calc R U . . .
H24 H 0.6180 0.2138 0.8433 0.052 Uiso 1 1 calc R U . . .
H23 H 0.6080 0.2451 0.6747 0.052 Uiso 1 1 calc R U . . .
C24 C 0.79080(11) 0.18854(10) 0.82978(17) 0.0323(4) Uani 1 1 d . . . . .
H27 H 0.8397 0.1609 0.7920 0.048 Uiso 1 1 calc R U . . .
H25 H 0.7677 0.1650 0.9207 0.048 Uiso 1 1 calc R U . . .
H26 H 0.8091 0.2377 0.8553 0.048 Uiso 1 1 calc R U . . .
C25 C 0.72531(9) 0.11786(7) 0.21537(15) 0.0219(3) Uani 1 1 d . . . . .
H29 H 0.6775 0.1166 0.1436 0.033 Uiso 1 1 calc R U . . .
H30 H 0.7728 0.0893 0.1749 0.033 Uiso 1 1 calc R U . . .
H31 H 0.7438 0.1679 0.2300 0.033 Uiso 1 1 calc R U . . .
C26 C 0.88220(8) -0.08267(7) 0.53383(16) 0.0203(3) Uani 1 1 d . . . . .
H38 H 0.8676 -0.1307 0.4921 0.024 Uiso 1 1 calc R U . . .
H37 H 0.9294 -0.0628 0.4719 0.024 Uiso 1 1 calc R U . . .
C27 C 0.91317(8) -0.09192(7) 0.69692(16) 0.0205(3) Uani 1 1 d . . . . .
H36 H 0.9446 -0.0474 0.7283 0.025 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C7 1.4418(15) . ?
O1 O2 1.4694(12) . ?
O2 C8 1.4578(16) . ?
O3 C14 1.2142(16) . ?
O4 C19 1.3817(16) . ?
O4 C18 1.4460(16) . ?
O5 C27 1.4307(16) . ?
O5 H35 0.88(2) . ?
C1 C2 1.503(2) . ?
C1 H5 0.9800 . ?
C1 H4 0.9800 . ?
C1 H1 0.9800 . ?
C2 C3 1.331(2) . ?
C2 C11 1.503(2) . ?
C3 C4 1.5062(19) . ?
C3 H9 0.9500 . ?
C4 C5 1.5391(17) . ?
C4 H10 0.9900 . ?
C4 H11 0.9900 . ?
C5 C6 1.5296(18) . ?
C5 C12 1.5591(17) . ?
C5 H32 1.0000 . ?
C6 C7 1.5221(18) . ?
C6 H33 0.9900 . ?
C6 H34 0.9900 . ?
C7 C26 1.5251(18) . ?
C7 C14 1.5372(17) . ?
C8 C9 1.519(2) . ?
C8 C10 1.5233(19) . ?
C8 C27 1.5328(19) . ?
C9 H2 0.9800 . ?
C9 H39 0.9800 . ?
C9 H40 0.9800 . ?
C10 H41 0.9800 . ?
C10 H3 0.9800 . ?
C10 H42 0.9800 . ?
C11 H7 0.9800 . ?
C11 H6 0.9800 . ?
C11 H8 0.9800 . ?
C12 C25 1.5352(18) . ?
C12 C17 1.5408(18) . ?
C12 C13 1.5988(17) . ?
C13 C19 1.5282(17) . ?
C13 C14 1.5320(17) . ?
C13 C15 1.5918(17) . ?
C15 C16 1.5330(18) . ?
C15 C18 1.5546(19) . ?
C15 H28 1.0000 . ?
C16 C17 1.525(2) . ?
C16 H14 0.9900 . ?
C16 H15 0.9900 . ?
C17 H13 0.9900 . ?
C17 H12 0.9900 . ?
C18 C23 1.518(2) . ?
C18 C24 1.526(2) . ?
C19 C20 1.3359(19) . ?
C20 C22 1.501(2) . ?
C20 C21 1.5057(19) . ?
C21 H16 0.9800 . ?
C21 H18 0.9800 . ?
C21 H17 0.9800 . ?
C22 H20 0.9800 . ?
C22 H21 0.9800 . ?
C22 H19 0.9800 . ?
C23 H22 0.9800 . ?
C23 H24 0.9800 . ?
C23 H23 0.9800 . ?
C24 H27 0.9800 . ?
C24 H25 0.9800 . ?
C24 H26 0.9800 . ?
C25 H29 0.9800 . ?
C25 H30 0.9800 . ?
C25 H31 0.9800 . ?
C26 C27 1.5249(19) . ?
C26 H38 0.9900 . ?
C26 H37 0.9900 . ?
C27 H36 1.0000 . ?

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
C7 O1 O2 107.30(9) . . ?
C8 O2 O1 109.36(9) . . ?
C19 O4 C18 108.32(10) . . ?
C27 O5 H35 104.9(14) . . ?
C2 C1 H5 109.5 . . ?
C2 C1 H4 109.5 . . ?
H5 C1 H4 109.5 . . ?
C2 C1 H1 109.5 . . ?
H5 C1 H1 109.5 . . ?
H4 C1 H1 109.5 . . ?
C3 C2 C11 121.79(14) . . ?
C3 C2 C1 122.39(14) . . ?
C11 C2 C1 115.78(13) . . ?
C2 C3 C4 125.59(13) . . ?
C2 C3 H9 117.2 . . ?
C4 C3 H9 117.2 . . ?
C3 C4 C5 112.89(11) . . ?
C3 C4 H10 109.0 . . ?
C5 C4 H10 109.0 . . ?
C3 C4 H11 109.0 . . ?
C5 C4 H11 109.0 . . ?
H10 C4 H11 107.8 . . ?
C6 C5 C4 109.87(11) . . ?
C6 C5 C12 112.56(10) . . ?
C4 C5 C12 112.69(11) . . ?
C6 C5 H32 107.1 . . ?
C4 C5 H32 107.1 . . ?
C12 C5 H32 107.1 . . ?
C7 C6 C5 112.77(10) . . ?
C7 C6 H33 109.0 . . ?
C5 C6 H33 109.0 . . ?
C7 C6 H34 109.0 . . ?
C5 C6 H34 109.0 . . ?
H33 C6 H34 107.8 . . ?
O1 C7 C6 104.72(10) . . ?
O1 C7 C26 109.26(10) . . ?
C6 C7 C26 111.90(11) . . ?
O1 C7 C14 108.96(10) . . ?
C6 C7 C14 108.90(10) . . ?
C26 C7 C14 112.76(11) . . ?
O2 C8 C9 102.03(11) . . ?
O2 C8 C10 111.48(11) . . ?
C9 C8 C10 111.35(12) . . ?
O2 C8 C27 106.68(10) . . ?
C9 C8 C27 110.91(12) . . ?
C10 C8 C27 113.68(12) . . ?
C8 C9 H2 109.5 . . ?
C8 C9 H39 109.5 . . ?
H2 C9 H39 109.5 . . ?
C8 C9 H40 109.5 . . ?
H2 C9 H40 109.5 . . ?
H39 C9 H40 109.5 . . ?
C8 C10 H41 109.5 . . ?
C8 C10 H3 109.5 . . ?
H41 C10 H3 109.5 . . ?
C8 C10 H42 109.5 . . ?
H41 C10 H42 109.5 . . ?
H3 C10 H42 109.5 . . ?
C2 C11 H7 109.5 . . ?
C2 C11 H6 109.5 . . ?
H7 C11 H6 109.5 . . ?
C2 C11 H8 109.5 . . ?
H7 C11 H8 109.5 . . ?
H6 C11 H8 109.5 . . ?
C25 C12 C17 110.29(11) . . ?
C25 C12 C5 109.69(11) . . ?
C17 C12 C5 108.68(10) . . ?
C25 C12 C13 113.79(10) . . ?
C17 C12 C13 101.54(10) . . ?
C5 C12 C13 112.50(10) . . ?
C19 C13 C14 110.29(10) . . ?
C19 C13 C15 102.35(10) . . ?
C14 C13 C15 108.33(10) . . ?
C19 C13 C12 113.03(10) . . ?
C14 C13 C12 116.55(10) . . ?
C15 C13 C12 105.05(10) . . ?
O3 C14 C13 121.85(12) . . ?
O3 C14 C7 119.24(11) . . ?
C13 C14 C7 118.90(11) . . ?
C16 C15 C18 115.71(11) . . ?
C16 C15 C13 105.68(10) . . ?
C18 C15 C13 103.77(10) . . ?
C16 C15 H28 110.4 . . ?
C18 C15 H28 110.4 . . ?
C13 C15 H28 110.4 . . ?
C17 C16 C15 104.57(11) . . ?
C17 C16 H14 110.8 . . ?
C15 C16 H14 110.8 . . ?
C17 C16 H15 110.8 . . ?
C15 C16 H15 110.8 . . ?
H14 C16 H15 108.9 . . ?
C16 C17 C12 104.40(11) . . ?
C16 C17 H13 110.9 . . ?
C12 C17 H13 110.9 . . ?
C16 C17 H12 110.9 . . ?
C12 C17 H12 110.9 . . ?
H13 C17 H12 108.9 . . ?
O4 C18 C23 105.68(12) . . ?
O4 C18 C24 108.33(12) . . ?
C23 C18 C24 110.52(13) . . ?
O4 C18 C15 104.61(10) . . ?
C23 C18 C15 116.30(12) . . ?
C24 C18 C15 110.82(12) . . ?
C20 C19 O4 119.43(12) . . ?
C20 C19 C13 131.09(12) . . ?
O4 C19 C13 109.49(10) . . ?
C19 C20 C22 124.50(12) . . ?
C19 C20 C21 120.90(13) . . ?
C22 C20 C21 114.60(12) . . ?
C20 C21 H16 109.5 . . ?
C20 C21 H18 109.5 . . ?
H16 C21 H18 109.5 . . ?
C20 C21 H17 109.5 . . ?
H16 C21 H17 109.5 . . ?
H18 C21 H17 109.5 . . ?
C20 C22 H20 109.5 . . ?
C20 C22 H21 109.5 . . ?
H20 C22 H21 109.5 . . ?
C20 C22 H19 109.5 . . ?
H20 C22 H19 109.5 . . ?
H21 C22 H19 109.5 . . ?
C18 C23 H22 109.5 . . ?
C18 C23 H24 109.5 . . ?
H22 C23 H24 109.5 . . ?
C18 C23 H23 109.5 . . ?
H22 C23 H23 109.5 . . ?
H24 C23 H23 109.5 . . ?
C18 C24 H27 109.5 . . ?
C18 C24 H25 109.5 . . ?
H27 C24 H25 109.5 . . ?
C18 C24 H26 109.5 . . ?
H27 C24 H26 109.5 . . ?
H25 C24 H26 109.5 . . ?
C12 C25 H29 109.5 . . ?
C12 C25 H30 109.5 . . ?
H29 C25 H30 109.5 . . ?
C12 C25 H31 109.5 . . ?
H29 C25 H31 109.5 . . ?
H30 C25 H31 109.5 . . ?
C27 C26 C7 113.84(11) . . ?
C27 C26 H38 108.8 . . ?
C7 C26 H38 108.8 . . ?
C27 C26 H37 108.8 . . ?
C7 C26 H37 108.8 . . ?
H38 C26 H37 107.7 . . ?
O5 C27 C26 110.48(11) . . ?
O5 C27 C8 108.12(11) . . ?
C26 C27 C8 111.52(11) . . ?
O5 C27 H36 108.9 . . ?
C26 C27 H36 108.9 . . ?
C8 C27 H36 108.9 . . ?

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
C7 O1 O2 C8 -74.37(11) . . . . ?
C11 C2 C3 C4 -175.57(14) . . . . ?
C1 C2 C3 C4 2.2(2) . . . . ?
C2 C3 C4 C5 -171.90(14) . . . . ?
C3 C4 C5 C6 68.69(14) . . . . ?
C3 C4 C5 C12 -164.92(11) . . . . ?
C4 C5 C6 C7 -171.84(11) . . . . ?
C12 C5 C6 C7 61.69(14) . . . . ?
O2 O1 C7 C6 -178.25(9) . . . . ?
O2 O1 C7 C26 61.73(12) . . . . ?
O2 O1 C7 C14 -61.87(11) . . . . ?
C5 C6 C7 O1 57.29(13) . . . . ?
C5 C6 C7 C26 175.52(11) . . . . ?
C5 C6 C7 C14 -59.14(13) . . . . ?
O1 O2 C8 C9 -176.67(10) . . . . ?
O1 O2 C8 C10 -57.73(13) . . . . ?
O1 O2 C8 C27 66.92(12) . . . . ?
C6 C5 C12 C25 83.48(13) . . . . ?
C4 C5 C12 C25 -41.46(15) . . . . ?
C6 C5 C12 C17 -155.88(11) . . . . ?
C4 C5 C12 C17 79.19(13) . . . . ?
C6 C5 C12 C13 -44.25(14) . . . . ?
C4 C5 C12 C13 -169.19(10) . . . . ?
C25 C12 C13 C19 33.60(15) . . . . ?
C17 C12 C13 C19 -84.87(12) . . . . ?
C5 C12 C13 C19 159.13(10) . . . . ?
C25 C12 C13 C14 -95.73(13) . . . . ?
C17 C12 C13 C14 145.80(11) . . . . ?
C5 C12 C13 C14 29.80(15) . . . . ?
C25 C12 C13 C15 144.38(11) . . . . ?
C17 C12 C13 C15 25.91(12) . . . . ?
C5 C12 C13 C15 -90.09(12) . . . . ?
C19 C13 C14 O3 19.29(17) . . . . ?
C15 C13 C14 O3 -91.97(14) . . . . ?
C12 C13 C14 O3 149.92(12) . . . . ?
C19 C13 C14 C7 -162.00(11) . . . . ?
C15 C13 C14 C7 86.74(13) . . . . ?
C12 C13 C14 C7 -31.38(16) . . . . ?
O1 C7 C14 O3 109.55(13) . . . . ?
C6 C7 C14 O3 -136.77(12) . . . . ?
C26 C7 C14 O3 -11.94(17) . . . . ?
O1 C7 C14 C13 -69.19(14) . . . . ?
C6 C7 C14 C13 44.49(15) . . . . ?
C26 C7 C14 C13 169.33(11) . . . . ?
C19 C13 C15 C16 116.99(11) . . . . ?
C14 C13 C15 C16 -126.49(11) . . . . ?
C12 C13 C15 C16 -1.27(13) . . . . ?
C19 C13 C15 C18 -5.19(13) . . . . ?
C14 C13 C15 C18 111.33(12) . . . . ?
C12 C13 C15 C18 -123.45(11) . . . . ?
C18 C15 C16 C17 89.71(13) . . . . ?
C13 C15 C16 C17 -24.45(13) . . . . ?
C15 C16 C17 C12 42.26(13) . . . . ?
C25 C12 C17 C16 -162.76(11) . . . . ?
C5 C12 C17 C16 76.96(13) . . . . ?
C13 C12 C17 C16 -41.80(13) . . . . ?
C19 O4 C18 C23 -158.16(11) . . . . ?
C19 O4 C18 C24 83.38(13) . . . . ?
C19 O4 C18 C15 -34.87(14) . . . . ?
C16 C15 C18 O4 -92.04(13) . . . . ?
C13 C15 C18 O4 23.22(13) . . . . ?
C16 C15 C18 C23 24.09(18) . . . . ?
C13 C15 C18 C23 139.35(13) . . . . ?
C16 C15 C18 C24 151.42(12) . . . . ?
C13 C15 C18 C24 -93.32(13) . . . . ?
C18 O4 C19 C20 -147.07(12) . . . . ?
C18 O4 C19 C13 32.52(14) . . . . ?
C14 C13 C19 C20 48.71(19) . . . . ?
C15 C13 C19 C20 163.80(14) . . . . ?
C12 C13 C19 C20 -83.76(17) . . . . ?
C14 C13 C19 O4 -130.82(11) . . . . ?
C15 C13 C19 O4 -15.73(13) . . . . ?
C12 C13 C19 O4 96.72(12) . . . . ?
O4 C19 C20 C22 -174.79(12) . . . . ?
C13 C19 C20 C22 5.7(2) . . . . ?
O4 C19 C20 C21 4.98(19) . . . . ?
C13 C19 C20 C21 -174.51(13) . . . . ?
O1 C7 C26 C27 -49.29(14) . . . . ?
C6 C7 C26 C27 -164.79(11) . . . . ?
C14 C7 C26 C27 72.03(14) . . . . ?
C7 C26 C27 O5 164.48(11) . . . . ?
C7 C26 C27 C8 44.21(15) . . . . ?
O2 C8 C27 O5 -173.16(10) . . . . ?
C9 C8 C27 O5 76.51(14) . . . . ?
C10 C8 C27 O5 -49.87(15) . . . . ?
O2 C8 C27 C26 -51.51(14) . . . . ?
C9 C8 C27 C26 -161.84(12) . . . . ?
C10 C8 C27 C26 71.78(14) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C27 H36 O3 1.00 2.46 3.0018(16) 113.6 .
C24 H27 O3 0.98 2.65 3.512(2) 146.9 .
C15 H28 O2 1.00 2.55 3.4175(16) 144.9 .
C15 H28 O1 1.00 2.66 3.2130(16) 115.3 .
O5 H35 O3 0.88(2) 2.04(2) 2.8612(14) 155.8(19) 4_755
C27 H36 O3 1.00 2.46 3.0018(16) 113.6 .
C24 H27 O3 0.98 2.65 3.512(2) 146.9 .
C15 H28 O2 1.00 2.55 3.4175(16) 144.9 .
O5 H35 O3 0.88(2) 2.04(2) 2.8612(14) 155.8(19) 4_755
C27 H36 O3 1.00 2.46 3.0018(16) 113.6 .
C15 H28 O2 1.00 2.55 3.4175(16) 144.9 .
O5 H35 O3 0.88(2) 2.04(2) 2.8612(14) 155.8(19) 4_755
C27 H36 O3 1.00 2.46 3.0018(16) 113.6 .
C15 H28 O2 1.00 2.55 3.4175(16) 144.9 .
O5 H35 O3 0.88(2) 2.04(2) 2.8612(14) 155.8(19) 4_755
C27 H36 O3 1.00 2.46 3.0018(16) 113.6 .
C15 H28 O2 1.00 2.55 3.4175(16) 144.9 .
O5 H35 O3 0.88(2) 2.04(2) 2.8612(14) 155.8(19) 4_755
O5 H35 O3 0.88(2) 2.04(2) 2.8612(14) 155.8(19) 4_755
C15 H28 O2 1.00 2.55 3.4175(16) 144.9 .
C27 H36 O3 1.00 2.46 3.0018(16) 113.6 .
O5 H35 O3 0.88(2) 2.04(2) 2.8612(14) 155.8(19) 4_755
C15 H28 O2 1.00 2.55 3.4175(16) 144.9 .
C27 H36 O3 1.00 2.46 3.0018(16) 113.6 .
O5 H35 O3 0.88(2) 2.04(2) 2.8612(14) 155.8(19) 4_755
C15 H28 O2 1.00 2.55 3.4175(16) 144.9 .
C27 H36 O3 1.00 2.46 3.0018(16) 113.6 .
O5 H35 O3 0.88(2) 2.04(2) 2.8612(14) 155.8(19) 4_755
C15 H28 O2 1.00 2.55 3.4175(16) 144.9 .
C27 H36 O3 1.00 2.46 3.0018(16) 113.6 .
O5 H35 O3 0.88(2) 2.04(2) 2.8612(14) 155.8(19) 4_755
C15 H28 O1 1.00 2.66 3.2130(16) 115.3 .
C15 H28 O2 1.00 2.55 3.4175(16) 144.9 .
C24 H27 O3 0.98 2.65 3.512(2) 146.9 .
C27 H36 O3 1.00 2.46 3.0018(16) 113.6 .

_refine_diff_density_max         0.193
_refine_diff_density_min         -0.160
_refine_diff_density_rms         0.042



