# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_shelx
_audit_block_doi                 10.5517/ccdc.csd.cc1qcvrp
_database_code_depnum_ccdc_archive 'CCDC 1590323'
_audit_update_record             
;
2018-01-30 deposited with the CCDC.
2018-08-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/4
_shelx_SHELXL_version_number     2016/4
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H34 O8'
_chemical_formula_weight         534.58

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           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 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, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   7.3902(4)
_cell_length_b                   8.3748(5)
_cell_length_c                   43.293(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2679.5(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150.01(10)
_cell_measurement_reflns_used    10740
_cell_measurement_theta_min      4.0820
_cell_measurement_theta_max      70.7750

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_F_000             1136
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    0.782
_shelx_estimated_absorpt_T_min   0.885
_shelx_estimated_absorpt_T_max   0.933
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.83891
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150.01(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0450
_diffrn_reflns_number            17966
_diffrn_reflns_av_unetI/netI     0.0300
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_theta_min         4.085
_diffrn_reflns_theta_max         72.657
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5085
_reflns_number_gt                4899
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.706
_reflns_Friedel_fraction_max     0.944
_reflns_Friedel_fraction_full    0.996

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0251P)²+3.5299P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1855 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.17(11)
_chemical_absolute_configuration syn
_refine_ls_number_reflns         5085
_refine_ls_number_parameters     364
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0506
_refine_ls_wR_factor_ref         0.1218
_refine_ls_wR_factor_gt          0.1164
_refine_ls_goodness_of_fit_ref   1.159
_refine_ls_restrained_S_all      1.159
_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 0.5614(4) 0.0813(3) 0.02725(6) 0.0270(6) Uani 1 1 d . . . . .
O2 O 1.1205(4) 0.4625(3) 0.09141(7) 0.0298(7) Uani 1 1 d . . . . .
O3 O 0.6620(3) 0.4628(3) 0.10589(6) 0.0207(6) Uani 1 1 d . . . . .
O4 O 1.2216(4) 0.1212(4) 0.07708(7) 0.0324(7) Uani 1 1 d . . . . .
O5 O 1.0278(4) 0.2847(3) 0.14897(6) 0.0250(6) Uani 1 1 d . . . . .
O6 O 0.8699(4) 0.2486(4) 0.19292(6) 0.0340(7) Uani 1 1 d . . . . .
O7 O 1.9056(4) 0.7132(4) 0.23824(6) 0.0349(7) Uani 1 1 d . . . . .
O8 O 1.6585(4) 0.5936(4) 0.27218(6) 0.0287(6) Uani 1 1 d . . . . .
C1 C 0.6171(5) 0.5544(4) 0.03450(8) 0.0206(8) Uani 1 1 d . . . . .
C2 C 0.5079(5) 0.4633(5) 0.01009(8) 0.0252(8) Uani 1 1 d . . . . .
H2A H 0.591751 0.419806 -0.005650 0.030 Uiso 1 1 calc R U . . .
H2B H 0.424471 0.538148 -0.000402 0.030 Uiso 1 1 calc R U . . .
C3 C 0.3976(6) 0.3250(5) 0.02426(9) 0.0260(9) Uani 1 1 d . . . . .
H3A H 0.313368 0.366526 0.040121 0.031 Uiso 1 1 calc R U . . .
H3B H 0.326024 0.270739 0.008039 0.031 Uiso 1 1 calc R U . . .
C4 C 0.5292(5) 0.2101(5) 0.03861(8) 0.0222(8) Uani 1 1 d . . . . .
C5 C 0.6431(5) 0.2765(4) 0.06530(8) 0.0179(7) Uani 1 1 d . . . . .
C6 C 0.7344(5) 0.4325(4) 0.05316(8) 0.0192(8) Uani 1 1 d . . . . .
H6 H 0.841099 0.401975 0.040234 0.023 Uiso 1 1 calc R U . . .
C7 C 0.8036(5) 0.4954(5) 0.08414(8) 0.0189(8) Uani 1 1 d . . . . .
H7 H 0.829301 0.612467 0.083000 0.023 Uiso 1 1 calc R U . . .
C8 C 0.9729(5) 0.4029(4) 0.09155(8) 0.0199(8) Uani 1 1 d . . . . .
C9 C 0.9367(5) 0.2261(5) 0.09816(8) 0.0203(8) Uani 1 1 d . . . . .
C10 C 0.7920(5) 0.1564(5) 0.07500(8) 0.0196(8) Uani 1 1 d . . . . .
H10 H 0.860606 0.132467 0.055636 0.023 Uiso 1 1 calc R U . . .
C11 C 0.7183(6) -0.0078(5) 0.08630(9) 0.0246(8) Uani 1 1 d . . . . .
H11A H 0.590091 -0.015797 0.079830 0.030 Uiso 1 1 calc R U . . .
H11B H 0.785469 -0.092557 0.075234 0.030 Uiso 1 1 calc R U . . .
C12 C 0.7275(6) -0.0451(5) 0.12103(9) 0.0274(9) Uani 1 1 d . . . . .
H12A H 0.619681 0.000471 0.131357 0.033 Uiso 1 1 calc R U . . .
H12B H 0.724573 -0.162323 0.123999 0.033 Uiso 1 1 calc R U . . .
C13 C 0.8982(5) 0.0222(5) 0.13620(9) 0.0253(8) Uani 1 1 d . . . . .
H13 H 0.907200 -0.009492 0.158417 0.030 Uiso 1 1 calc R U . . .
C14 C 0.8863(5) 0.2027(5) 0.13248(8) 0.0214(8) Uani 1 1 d . . . . .
H14 H 0.763261 0.245194 0.137496 0.026 Uiso 1 1 calc R U . . .
C15 C 0.7491(6) 0.6675(5) 0.01804(9) 0.0286(9) Uani 1 1 d . . . . .
H15A H 0.680736 0.744463 0.005607 0.043 Uiso 1 1 calc R U . . .
H15B H 0.829218 0.605469 0.004579 0.043 Uiso 1 1 calc R U . . .
H15C H 0.821506 0.724705 0.033435 0.043 Uiso 1 1 calc R U . . .
C16 C 0.4871(5) 0.6544(5) 0.05423(9) 0.0247(8) Uani 1 1 d . . . . .
H16A H 0.382707 0.588949 0.060148 0.037 Uiso 1 1 calc R U . . .
H16B H 0.445596 0.746824 0.042302 0.037 Uiso 1 1 calc R U . . .
H16C H 0.549845 0.691146 0.072859 0.037 Uiso 1 1 calc R U . . .
C17 C 0.5428(5) 0.3413(5) 0.09365(8) 0.0210(8) Uani 1 1 d . . . . .
H17A H 0.424672 0.387730 0.087692 0.025 Uiso 1 1 calc R U . . .
H17B H 0.522264 0.255725 0.109030 0.025 Uiso 1 1 calc R U . . .
C18 C 1.0990(5) 0.1129(5) 0.09540(9) 0.0245(8) Uani 1 1 d . . . . .
C19 C 1.0699(6) -0.0174(5) 0.11862(10) 0.0296(9) Uani 1 1 d . . . . .
C20 C 1.1779(8) -0.1443(7) 0.12108(14) 0.0458(13) Uani 1 1 d . . . . .
C21 C 1.0018(5) 0.3009(5) 0.17998(8) 0.0252(9) Uani 1 1 d . . . . .
C22 C 1.1511(5) 0.3849(5) 0.19509(9) 0.0278(9) Uani 1 1 d . . . . .
H22 H 1.144790 0.397019 0.216881 0.033 Uiso 1 1 calc R U . . .
C23 C 1.2951(5) 0.4458(5) 0.18084(9) 0.0261(9) Uani 1 1 d . . . . .
H23 H 1.296012 0.440396 0.158920 0.031 Uiso 1 1 calc R U . . .
C24 C 1.4516(5) 0.5199(5) 0.19552(9) 0.0254(8) Uani 1 1 d . . . . .
C25 C 1.5864(6) 0.5877(5) 0.17756(9) 0.0281(9) Uani 1 1 d . . . . .
H25 H 1.573376 0.588999 0.155734 0.034 Uiso 1 1 calc R U . . .
C26 C 1.7407(6) 0.6541(5) 0.19088(9) 0.0281(9) Uani 1 1 d . . . . .
H26 H 1.831751 0.699681 0.178137 0.034 Uiso 1 1 calc R U . . .
C27 C 1.7615(5) 0.6538(5) 0.22253(9) 0.0257(9) Uani 1 1 d . . . . .
C28 C 1.6249(5) 0.5859(5) 0.24131(9) 0.0237(8) Uani 1 1 d . . . . .
C29 C 1.4728(5) 0.5212(5) 0.22791(9) 0.0248(8) Uani 1 1 d . . . . .
H29 H 1.380928 0.476908 0.240628 0.030 Uiso 1 1 calc R U . . .
C30 C 1.5230(7) 0.5352(7) 0.29253(9) 0.0429(12) Uani 1 1 d . . . . .
H30A H 1.409160 0.591883 0.288702 0.064 Uiso 1 1 calc R U . . .
H30B H 1.560986 0.552710 0.313947 0.064 Uiso 1 1 calc R U . . .
H30C H 1.505359 0.420690 0.288966 0.064 Uiso 1 1 calc R U . . .
C31 C 2.0397(6) 0.8019(6) 0.22172(11) 0.0403(12) Uani 1 1 d . . . . .
H31A H 2.091147 0.734987 0.205363 0.060 Uiso 1 1 calc R U . . .
H31B H 2.135827 0.834650 0.235966 0.060 Uiso 1 1 calc R U . . .
H31C H 1.983926 0.896825 0.212527 0.060 Uiso 1 1 calc R U . . .
H20A H 1.290(8) -0.153(7) 0.1071(13) 0.062(18) Uiso 1 1 d . . . . .
H20B H 1.152(8) -0.232(7) 0.1372(13) 0.065(18) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C4 1.209(5) . ?
O2 C8 1.200(5) . ?
O3 C7 1.434(4) . ?
O3 C17 1.446(4) . ?
O4 C18 1.206(5) . ?
O5 C21 1.363(4) . ?
O5 C14 1.441(4) . ?
O6 C21 1.206(5) . ?
O7 C27 1.358(5) . ?
O7 C31 1.430(5) . ?
O8 C28 1.361(4) . ?
O8 C30 1.421(5) . ?
C1 C2 1.533(5) . ?
C1 C16 1.534(5) . ?
C1 C15 1.535(5) . ?
C1 C6 1.564(5) . ?
C2 C3 1.543(6) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.502(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.534(5) . ?
C5 C17 1.533(5) . ?
C5 C10 1.549(5) . ?
C5 C6 1.562(5) . ?
C6 C7 1.529(5) . ?
C6 H6 1.0000 . ?
C7 C8 1.506(5) . ?
C7 H7 1.0000 . ?
C8 C9 1.532(5) . ?
C9 C18 1.533(5) . ?
C9 C14 1.544(5) . ?
C9 C10 1.578(5) . ?
C10 C11 1.558(5) . ?
C10 H10 1.0000 . ?
C11 C12 1.537(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.531(6) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C19 1.516(6) . ?
C13 C14 1.523(6) . ?
C13 H13 1.0000 . ?
C14 H14 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.500(6) . ?
C19 C20 1.334(7) . ?
C20 H20A 1.03(6) . ?
C20 H20B 1.03(6) . ?
C21 C22 1.463(6) . ?
C22 C23 1.332(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.458(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.386(6) . ?
C24 C29 1.411(5) . ?
C25 C26 1.394(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.379(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.416(6) . ?
C28 C29 1.375(5) . ?
C29 H29 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?

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 O3 C17 109.7(3) . . ?
C21 O5 C14 115.6(3) . . ?
C27 O7 C31 118.9(3) . . ?
C28 O8 C30 117.6(3) . . ?
C2 C1 C16 109.0(3) . . ?
C2 C1 C15 108.8(3) . . ?
C16 C1 C15 108.7(3) . . ?
C2 C1 C6 108.8(3) . . ?
C16 C1 C6 114.6(3) . . ?
C15 C1 C6 106.8(3) . . ?
C1 C2 C3 112.2(3) . . ?
C1 C2 H2A 109.2 . . ?
C3 C2 H2A 109.2 . . ?
C1 C2 H2B 109.2 . . ?
C3 C2 H2B 109.2 . . ?
H2A C2 H2B 107.9 . . ?
C4 C3 C2 107.6(3) . . ?
C4 C3 H3A 110.2 . . ?
C2 C3 H3A 110.2 . . ?
C4 C3 H3B 110.2 . . ?
C2 C3 H3B 110.2 . . ?
H3A C3 H3B 108.5 . . ?
O1 C4 C3 122.1(3) . . ?
O1 C4 C5 121.4(4) . . ?
C3 C4 C5 115.7(3) . . ?
C17 C5 C4 117.8(3) . . ?
C17 C5 C10 110.9(3) . . ?
C4 C5 C10 111.0(3) . . ?
C17 C5 C6 100.5(3) . . ?
C4 C5 C6 106.7(3) . . ?
C10 C5 C6 109.1(3) . . ?
C7 C6 C5 97.9(3) . . ?
C7 C6 C1 114.4(3) . . ?
C5 C6 C1 118.7(3) . . ?
C7 C6 H6 108.4 . . ?
C5 C6 H6 108.4 . . ?
C1 C6 H6 108.4 . . ?
O3 C7 C8 111.6(3) . . ?
O3 C7 C6 105.4(3) . . ?
C8 C7 C6 106.7(3) . . ?
O3 C7 H7 110.9 . . ?
C8 C7 H7 110.9 . . ?
C6 C7 H7 110.9 . . ?
O2 C8 C7 122.7(3) . . ?
O2 C8 C9 124.2(4) . . ?
C7 C8 C9 113.1(3) . . ?
C8 C9 C18 116.5(3) . . ?
C8 C9 C14 110.2(3) . . ?
C18 C9 C14 100.7(3) . . ?
C8 C9 C10 110.9(3) . . ?
C18 C9 C10 104.6(3) . . ?
C14 C9 C10 113.7(3) . . ?
C5 C10 C11 114.2(3) . . ?
C5 C10 C9 114.4(3) . . ?
C11 C10 C9 111.3(3) . . ?
C5 C10 H10 105.3 . . ?
C11 C10 H10 105.3 . . ?
C9 C10 H10 105.3 . . ?
C12 C11 C10 118.1(3) . . ?
C12 C11 H11A 107.8 . . ?
C10 C11 H11A 107.8 . . ?
C12 C11 H11B 107.8 . . ?
C10 C11 H11B 107.8 . . ?
H11A C11 H11B 107.1 . . ?
C13 C12 C11 112.4(3) . . ?
C13 C12 H12A 109.1 . . ?
C11 C12 H12A 109.1 . . ?
C13 C12 H12B 109.1 . . ?
C11 C12 H12B 109.1 . . ?
H12A C12 H12B 107.9 . . ?
C19 C13 C14 102.3(3) . . ?
C19 C13 C12 113.2(3) . . ?
C14 C13 C12 105.8(3) . . ?
C19 C13 H13 111.7 . . ?
C14 C13 H13 111.7 . . ?
C12 C13 H13 111.7 . . ?
O5 C14 C13 112.2(3) . . ?
O5 C14 C9 104.0(3) . . ?
C13 C14 C9 102.3(3) . . ?
O5 C14 H14 112.5 . . ?
C13 C14 H14 112.5 . . ?
C9 C14 H14 112.5 . . ?
C1 C15 H15A 109.5 . . ?
C1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C1 C16 H16A 109.5 . . ?
C1 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C1 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O3 C17 C5 104.4(3) . . ?
O3 C17 H17A 110.9 . . ?
C5 C17 H17A 110.9 . . ?
O3 C17 H17B 110.9 . . ?
C5 C17 H17B 110.9 . . ?
H17A C17 H17B 108.9 . . ?
O4 C18 C19 126.2(4) . . ?
O4 C18 C9 127.1(4) . . ?
C19 C18 C9 106.6(3) . . ?
C20 C19 C18 123.2(4) . . ?
C20 C19 C13 129.4(4) . . ?
C18 C19 C13 107.3(3) . . ?
C19 C20 H20A 119(3) . . ?
C19 C20 H20B 121(3) . . ?
H20A C20 H20B 120(5) . . ?
O6 C21 O5 122.4(4) . . ?
O6 C21 C22 125.2(4) . . ?
O5 C21 C22 112.4(3) . . ?
C23 C22 C21 125.4(4) . . ?
C23 C22 H22 117.3 . . ?
C21 C22 H22 117.3 . . ?
C22 C23 C24 126.5(4) . . ?
C22 C23 H23 116.8 . . ?
C24 C23 H23 116.8 . . ?
C25 C24 C29 118.3(4) . . ?
C25 C24 C23 120.0(3) . . ?
C29 C24 C23 121.7(4) . . ?
C24 C25 C26 121.3(4) . . ?
C24 C25 H25 119.3 . . ?
C26 C25 H25 119.3 . . ?
C27 C26 C25 120.1(4) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
O7 C27 C26 125.7(4) . . ?
O7 C27 C28 114.8(3) . . ?
C26 C27 C28 119.5(4) . . ?
O8 C28 C29 125.6(4) . . ?
O8 C28 C27 114.5(3) . . ?
C29 C28 C27 119.9(3) . . ?
C28 C29 C24 120.9(4) . . ?
C28 C29 H29 119.6 . . ?
C24 C29 H29 119.6 . . ?
O8 C30 H30A 109.5 . . ?
O8 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
O8 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O7 C31 H31A 109.5 . . ?
O7 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
O7 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 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
C16 C1 C2 C3 -72.3(4) . . . . ?
C15 C1 C2 C3 169.4(3) . . . . ?
C6 C1 C2 C3 53.3(4) . . . . ?
C1 C2 C3 C4 -61.5(4) . . . . ?
C2 C3 C4 O1 -107.5(4) . . . . ?
C2 C3 C4 C5 62.7(4) . . . . ?
O1 C4 C5 C17 -130.8(4) . . . . ?
C3 C4 C5 C17 59.0(5) . . . . ?
O1 C4 C5 C10 -1.5(5) . . . . ?
C3 C4 C5 C10 -171.7(3) . . . . ?
O1 C4 C5 C6 117.3(4) . . . . ?
C3 C4 C5 C6 -52.9(4) . . . . ?
C17 C5 C6 C7 45.1(3) . . . . ?
C4 C5 C6 C7 168.5(3) . . . . ?
C10 C5 C6 C7 -71.5(3) . . . . ?
C17 C5 C6 C1 -78.4(4) . . . . ?
C4 C5 C6 C1 45.0(4) . . . . ?
C10 C5 C6 C1 165.0(3) . . . . ?
C2 C1 C6 C7 -161.8(3) . . . . ?
C16 C1 C6 C7 -39.5(4) . . . . ?
C15 C1 C6 C7 80.9(4) . . . . ?
C2 C1 C6 C5 -46.9(4) . . . . ?
C16 C1 C6 C5 75.4(4) . . . . ?
C15 C1 C6 C5 -164.2(3) . . . . ?
C17 O3 C7 C8 -96.4(3) . . . . ?
C17 O3 C7 C6 19.1(4) . . . . ?
C5 C6 C7 O3 -39.9(3) . . . . ?
C1 C6 C7 O3 86.6(4) . . . . ?
C5 C6 C7 C8 78.9(3) . . . . ?
C1 C6 C7 C8 -154.5(3) . . . . ?
O3 C7 C8 O2 -134.4(4) . . . . ?
C6 C7 C8 O2 110.9(4) . . . . ?
O3 C7 C8 C9 47.4(4) . . . . ?
C6 C7 C8 C9 -67.3(4) . . . . ?
O2 C8 C9 C18 -17.7(5) . . . . ?
C7 C8 C9 C18 160.5(3) . . . . ?
O2 C8 C9 C14 96.1(4) . . . . ?
C7 C8 C9 C14 -85.7(4) . . . . ?
O2 C8 C9 C10 -137.1(4) . . . . ?
C7 C8 C9 C10 41.1(4) . . . . ?
C17 C5 C10 C11 72.7(4) . . . . ?
C4 C5 C10 C11 -60.3(4) . . . . ?
C6 C5 C10 C11 -177.5(3) . . . . ?
C17 C5 C10 C9 -57.3(4) . . . . ?
C4 C5 C10 C9 169.8(3) . . . . ?
C6 C5 C10 C9 52.5(4) . . . . ?
C8 C9 C10 C5 -34.4(4) . . . . ?
C18 C9 C10 C5 -160.7(3) . . . . ?
C14 C9 C10 C5 90.4(4) . . . . ?
C8 C9 C10 C11 -165.7(3) . . . . ?
C18 C9 C10 C11 67.9(4) . . . . ?
C14 C9 C10 C11 -41.0(4) . . . . ?
C5 C10 C11 C12 -107.0(4) . . . . ?
C9 C10 C11 C12 24.5(5) . . . . ?
C10 C11 C12 C13 -36.1(5) . . . . ?
C11 C12 C13 C19 -48.8(5) . . . . ?
C11 C12 C13 C14 62.4(4) . . . . ?
C21 O5 C14 C13 -78.9(4) . . . . ?
C21 O5 C14 C9 171.3(3) . . . . ?
C19 C13 C14 O5 -68.2(4) . . . . ?
C12 C13 C14 O5 173.0(3) . . . . ?
C19 C13 C14 C9 42.6(4) . . . . ?
C12 C13 C14 C9 -76.1(4) . . . . ?
C8 C9 C14 O5 -50.6(4) . . . . ?
C18 C9 C14 O5 72.9(3) . . . . ?
C10 C9 C14 O5 -175.8(3) . . . . ?
C8 C9 C14 C13 -167.6(3) . . . . ?
C18 C9 C14 C13 -44.0(4) . . . . ?
C10 C9 C14 C13 67.2(4) . . . . ?
C7 O3 C17 C5 11.0(4) . . . . ?
C4 C5 C17 O3 -151.0(3) . . . . ?
C10 C5 C17 O3 79.6(3) . . . . ?
C6 C5 C17 O3 -35.7(3) . . . . ?
C8 C9 C18 O4 -35.8(6) . . . . ?
C14 C9 C18 O4 -154.8(4) . . . . ?
C10 C9 C18 O4 87.1(5) . . . . ?
C8 C9 C18 C19 147.9(3) . . . . ?
C14 C9 C18 C19 28.8(4) . . . . ?
C10 C9 C18 C19 -89.3(3) . . . . ?
O4 C18 C19 C20 -1.7(7) . . . . ?
C9 C18 C19 C20 174.7(4) . . . . ?
O4 C18 C19 C13 -179.4(4) . . . . ?
C9 C18 C19 C13 -3.0(4) . . . . ?
C14 C13 C19 C20 157.9(5) . . . . ?
C12 C13 C19 C20 -88.7(6) . . . . ?
C14 C13 C19 C18 -24.6(4) . . . . ?
C12 C13 C19 C18 88.8(4) . . . . ?
C14 O5 C21 O6 0.8(6) . . . . ?
C14 O5 C21 C22 179.9(3) . . . . ?
O6 C21 C22 C23 -178.5(4) . . . . ?
O5 C21 C22 C23 2.4(6) . . . . ?
C21 C22 C23 C24 -175.3(4) . . . . ?
C22 C23 C24 C25 -175.7(4) . . . . ?
C22 C23 C24 C29 6.0(7) . . . . ?
C29 C24 C25 C26 0.8(6) . . . . ?
C23 C24 C25 C26 -177.6(4) . . . . ?
C24 C25 C26 C27 -0.2(7) . . . . ?
C31 O7 C27 C26 8.2(7) . . . . ?
C31 O7 C27 C28 -172.2(4) . . . . ?
C25 C26 C27 O7 179.4(4) . . . . ?
C25 C26 C27 C28 -0.1(6) . . . . ?
C30 O8 C28 C29 -2.3(6) . . . . ?
C30 O8 C28 C27 176.8(4) . . . . ?
O7 C27 C28 O8 1.1(5) . . . . ?
C26 C27 C28 O8 -179.3(4) . . . . ?
O7 C27 C28 C29 -179.7(4) . . . . ?
C26 C27 C28 C29 -0.1(6) . . . . ?
O8 C28 C29 C24 179.8(4) . . . . ?
C27 C28 C29 C24 0.7(6) . . . . ?
C25 C24 C29 C28 -1.0(6) . . . . ?
C23 C24 C29 C28 177.3(4) . . . . ?

_refine_diff_density_max         0.298
_refine_diff_density_min         -0.264
_refine_diff_density_rms         0.061

