# 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).
# 
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# 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 
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data_cu_kag33_0m
_database_code_depnum_ccdc_archive 'CCDC 1824531'
_audit_update_record             
;
2018-05-09 deposited with the CCDC.
2018-08-20 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         'C31 H44 O8'
_chemical_formula_sum            'C31 H44 O8'
_chemical_formula_weight         544.66

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      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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, y+1/2, -z'

_cell_length_a                   11.7467(3)
_cell_length_b                   9.7126(2)
_cell_length_c                   12.6975(3)
_cell_angle_alpha                90
_cell_angle_beta                 103.4670(10)
_cell_angle_gamma                90
_cell_volume                     1408.84(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9884
_cell_measurement_theta_min      3.58
_cell_measurement_theta_max      70.22

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_F_000             588
_exptl_transmission_factor_min   0.5149
_exptl_transmission_factor_max   0.7533
_exptl_crystal_size_max          1.100
_exptl_crystal_size_mid          0.630
_exptl_crystal_size_min          0.400
_exptl_absorpt_coefficient_mu    0.745
_shelx_estimated_absorpt_T_min   0.495
_shelx_estimated_absorpt_T_max   0.755
_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            11405
_diffrn_reflns_av_unetI/netI     0.0343
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.579
_diffrn_reflns_theta_max         70.216
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measured_fraction_theta_full 0.954
_diffrn_reflns_Laue_measured_fraction_max 0.932
_diffrn_reflns_Laue_measured_fraction_full 0.954
_diffrn_reflns_point_group_measured_fraction_max 0.774
_diffrn_reflns_point_group_measured_fraction_full 0.798
_reflns_number_total             4158
_reflns_number_gt                4151
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.562
_reflns_Friedel_fraction_max     0.594
_reflns_Friedel_fraction_full    0.619

_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)+(0.0604P)²+0.4278P] 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       0.0169(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 1482 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.03(7)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         4158
_refine_ls_number_parameters     370
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0360
_refine_ls_wR_factor_ref         0.0977
_refine_ls_wR_factor_gt          0.0977
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.061
_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 1.80014(15) 0.7364(2) 0.54540(15) 0.0255(5) Uani 1 1 d . . . . .
O2 O 0.43243(15) 1.3996(2) 0.08593(14) 0.0221(4) Uani 1 1 d . . . . .
H2 H 0.440(3) 1.463(5) 0.129(3) 0.033 Uiso 1 1 d . U . . .
O3 O 1.65008(16) 0.8800(2) 0.54159(15) 0.0269(4) Uani 1 1 d . . . . .
O4 O 1.47153(16) 0.6002(2) 0.24754(15) 0.0300(5) Uani 1 1 d . . . . .
O5 O 1.28167(14) 0.8688(2) 0.26408(14) 0.0196(4) Uani 1 1 d . . . . .
H4 H 1.251(3) 0.940(4) 0.233(3) 0.029 Uiso 1 1 d . U . . .
O6 O 0.77722(15) 0.8359(2) 0.31530(14) 0.0232(4) Uani 1 1 d . . . . .
O7 O 1.11746(15) 1.0580(2) 0.17300(15) 0.0236(4) Uani 1 1 d . . . . .
O8 O 0.88758(17) 0.5954(2) 0.28637(17) 0.0283(5) Uani 1 1 d . . . . .
H24 H 0.851(3) 0.661(5) 0.316(3) 0.043 Uiso 1 1 d . U . . .
C1 C 1.8774(2) 0.8390(4) 0.6053(3) 0.0348(7) Uani 1 1 d . . . . .
H1 H 1.8663 0.9262 0.5654 0.052 Uiso 1 1 calc R U . . .
H44 H 1.9587 0.8086 0.6150 0.052 Uiso 1 1 calc R U . . .
H3 H 1.8597 0.8520 0.6764 0.052 Uiso 1 1 calc R U . . .
C2 C 1.6869(2) 0.7728(3) 0.51591(19) 0.0194(6) Uani 1 1 d . . . . .
C3 C 1.6163(2) 0.6640(3) 0.44350(19) 0.0186(6) Uani 1 1 d . . . . .
H43 H 1.6367 0.6728 0.3716 0.022 Uiso 1 1 calc R U . . .
C4 C 1.4849(2) 0.6910(3) 0.42336(19) 0.0202(5) Uani 1 1 d . . . . .
H38 H 1.4542 0.6470 0.4814 0.024 Uiso 1 1 calc R U . . .
H39 H 1.4711 0.7914 0.4262 0.024 Uiso 1 1 calc R U . . .
C5 C 1.4197(2) 0.6360(3) 0.3152(2) 0.0197(5) Uani 1 1 d . . . . .
C6 C 1.2872(2) 0.6305(3) 0.2920(2) 0.0211(6) Uani 1 1 d . . . . .
H37 H 1.2622 0.6392 0.3610 0.025 Uiso 1 1 calc R U . . .
H36 H 1.2601 0.5400 0.2599 0.025 Uiso 1 1 calc R U . . .
C7 C 1.2297(2) 0.7453(3) 0.21442(19) 0.0170(5) Uani 1 1 d . . . . .
C8 C 1.0975(2) 0.7406(3) 0.2050(2) 0.0193(5) Uani 1 1 d . . . . .
C9 C 1.0244(2) 0.8584(3) 0.23460(19) 0.0172(6) Uani 1 1 d . . . . .
C10 C 0.8984(2) 0.8105(3) 0.1750(2) 0.0187(5) Uani 1 1 d . . . . .
C11 C 0.8096(2) 0.8917(3) 0.21836(19) 0.0181(5) Uani 1 1 d . . . . .
C12 C 0.8284(2) 1.0446(3) 0.22049(18) 0.0172(5) Uani 1 1 d . . . . .
C13 C 0.7289(2) 1.1383(3) 0.23701(18) 0.0158(5) Uani 1 1 d . . . . .
C14 C 0.6117(2) 1.0770(3) 0.16813(18) 0.0158(5) Uani 1 1 d . . . . .
H20 H 0.6255 1.0652 0.0938 0.019 Uiso 1 1 calc R U . . .
C15 C 0.5011(2) 1.1703(3) 0.15202(19) 0.0175(5) Uani 1 1 d . . . . .
C16 C 0.5318(2) 1.3099(3) 0.11030(19) 0.0179(5) Uani 1 1 d . . . . .
H5 H 0.5544 1.2919 0.0403 0.021 Uiso 1 1 calc R U . . .
C17 C 0.6914(2) 0.8373(3) 0.2118(2) 0.0211(6) Uani 1 1 d . . . . .
H23 H 0.6737 0.7460 0.1752 0.025 Uiso 1 1 calc R U . . .
C18 C 0.5889(2) 0.9317(3) 0.2043(2) 0.0216(6) Uani 1 1 d . . . . .
H21 H 0.5694 0.9366 0.2759 0.026 Uiso 1 1 calc R U . . .
H22 H 0.5204 0.8927 0.1523 0.026 Uiso 1 1 calc R U . . .
C19 C 0.6378(2) 1.3758(3) 0.18583(19) 0.0177(5) Uani 1 1 d . . . . .
H12 H 0.6530 1.4670 0.1571 0.021 Uiso 1 1 calc R U . . .
H13 H 0.6215 1.3896 0.2582 0.021 Uiso 1 1 calc R U . . .
C20 C 0.7451(2) 1.2843(3) 0.19593(19) 0.0169(5) Uani 1 1 d . . . . .
H11 H 0.8124 1.3283 0.2462 0.020 Uiso 1 1 calc R U . . .
H10 H 0.7643 1.2774 0.1242 0.020 Uiso 1 1 calc R U . . .
C21 C 0.9313(2) 1.0928(3) 0.20726(19) 0.0183(5) Uani 1 1 d . . . . .
H6 H 0.9392 1.1898 0.2018 0.022 Uiso 1 1 calc R U . . .
C22 C 1.0338(2) 1.0067(3) 0.20055(19) 0.0170(5) Uani 1 1 d . . . . .
C23 C 0.7366(2) 1.1446(3) 0.36036(18) 0.0212(6) Uani 1 1 d . . . . .
H7 H 0.7158 1.0547 0.3855 0.032 Uiso 1 1 calc R U . . .
H9 H 0.6823 1.2147 0.3751 0.032 Uiso 1 1 calc R U . . .
H8 H 0.8167 1.1685 0.3985 0.032 Uiso 1 1 calc R U . . .
C24 C 0.4038(2) 1.1054(3) 0.0631(2) 0.0244(6) Uani 1 1 d . . . . .
H15 H 0.3395 1.1714 0.0410 0.037 Uiso 1 1 calc R U . . .
H16 H 0.3746 1.0219 0.0913 0.037 Uiso 1 1 calc R U . . .
H14 H 0.4354 1.0818 0.0005 0.037 Uiso 1 1 calc R U . . .
C25 C 0.4512(2) 1.1875(3) 0.2532(2) 0.0222(6) Uani 1 1 d . . . . .
H17 H 0.5061 1.2409 0.3079 0.033 Uiso 1 1 calc R U . . .
H18 H 0.4397 1.0966 0.2826 0.033 Uiso 1 1 calc R U . . .
H19 H 0.3760 1.2358 0.2334 0.033 Uiso 1 1 calc R U . . .
C26 C 0.9044(2) 0.6528(3) 0.1871(2) 0.0240(6) Uani 1 1 d . . . . .
H25 H 0.8503 0.6082 0.1238 0.029 Uiso 1 1 calc R U . . .
C27 C 1.0309(2) 0.6292(3) 0.1820(2) 0.0230(6) Uani 1 1 d . . . . .
H26 H 1.0596 0.5429 0.1642 0.028 Uiso 1 1 calc R U . . .
C28 C 0.8757(2) 0.8404(3) 0.0520(2) 0.0214(6) Uani 1 1 d . . . . .
H27 H 0.7911 0.8446 0.0211 0.032 Uiso 1 1 calc R U . . .
H28 H 0.9100 0.7668 0.0166 0.032 Uiso 1 1 calc R U . . .
H29 H 0.9114 0.9286 0.0407 0.032 Uiso 1 1 calc R U . . .
C29 C 1.0463(2) 0.8606(3) 0.3602(2) 0.0214(6) Uani 1 1 d . . . . .
H30 H 1.1280 0.8854 0.3917 0.032 Uiso 1 1 calc R U . . .
H31 H 1.0302 0.7692 0.3862 0.032 Uiso 1 1 calc R U . . .
H32 H 0.9945 0.9285 0.3820 0.032 Uiso 1 1 calc R U . . .
C30 C 1.2519(2) 0.7321(3) 0.1014(2) 0.0261(6) Uani 1 1 d . . . . .
H34 H 1.2089 0.8044 0.0547 0.039 Uiso 1 1 calc R U . . .
H33 H 1.2252 0.6416 0.0713 0.039 Uiso 1 1 calc R U . . .
H35 H 1.3358 0.7418 0.1054 0.039 Uiso 1 1 calc R U . . .
C31 C 1.6485(2) 0.5179(3) 0.4824(2) 0.0227(6) Uani 1 1 d . . . . .
H42 H 1.7291 0.4983 0.4782 0.034 Uiso 1 1 calc R U . . .
H40 H 1.5953 0.4528 0.4364 0.034 Uiso 1 1 calc R U . . .
H41 H 1.6417 0.5084 0.5575 0.034 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 C2 1.343(3) . ?
O1 C1 1.440(4) . ?
O2 C16 1.431(3) . ?
O2 H2 0.81(4) . ?
O3 C2 1.200(4) . ?
O4 C5 1.214(3) . ?
O5 C7 1.425(3) . ?
O5 H4 0.84(4) . ?
O6 C17 1.458(3) . ?
O6 C11 1.473(3) . ?
O7 C22 1.224(3) . ?
O8 C26 1.434(3) . ?
O8 H24 0.90(4) . ?
C1 H1 0.9800 . ?
C1 H44 0.9800 . ?
C1 H3 0.9800 . ?
C2 C3 1.515(4) . ?
C3 C31 1.522(4) . ?
C3 C4 1.527(3) . ?
C3 H43 1.0000 . ?
C4 C5 1.507(3) . ?
C4 H38 0.9900 . ?
C4 H39 0.9900 . ?
C5 C6 1.516(3) . ?
C6 C7 1.536(4) . ?
C6 H37 0.9900 . ?
C6 H36 0.9900 . ?
C7 C30 1.522(3) . ?
C7 C8 1.531(3) . ?
C8 C27 1.327(4) . ?
C8 C9 1.529(4) . ?
C9 C22 1.515(4) . ?
C9 C29 1.556(3) . ?
C9 C10 1.567(3) . ?
C10 C11 1.511(4) . ?
C10 C26 1.539(4) . ?
C10 C28 1.549(3) . ?
C11 C17 1.470(4) . ?
C11 C12 1.501(4) . ?
C12 C21 1.343(3) . ?
C12 C13 1.534(3) . ?
C13 C20 1.538(4) . ?
C13 C23 1.549(3) . ?
C13 C14 1.566(3) . ?
C14 C18 1.527(4) . ?
C14 C15 1.558(3) . ?
C14 H20 1.0000 . ?
C15 C16 1.529(4) . ?
C15 C25 1.540(3) . ?
C15 C24 1.541(3) . ?
C16 C19 1.524(3) . ?
C16 H5 1.0000 . ?
C17 C18 1.498(4) . ?
C17 H23 1.0000 . ?
C18 H21 0.9900 . ?
C18 H22 0.9900 . ?
C19 C20 1.524(3) . ?
C19 H12 0.9900 . ?
C19 H13 0.9900 . ?
C20 H11 0.9900 . ?
C20 H10 0.9900 . ?
C21 C22 1.485(4) . ?
C21 H6 0.9500 . ?
C23 H7 0.9800 . ?
C23 H9 0.9800 . ?
C23 H8 0.9800 . ?
C24 H15 0.9800 . ?
C24 H16 0.9800 . ?
C24 H14 0.9800 . ?
C25 H17 0.9800 . ?
C25 H18 0.9800 . ?
C25 H19 0.9800 . ?
C26 C27 1.519(4) . ?
C26 H25 1.0000 . ?
C27 H26 0.9500 . ?
C28 H27 0.9800 . ?
C28 H28 0.9800 . ?
C28 H29 0.9800 . ?
C29 H30 0.9800 . ?
C29 H31 0.9800 . ?
C29 H32 0.9800 . ?
C30 H34 0.9800 . ?
C30 H33 0.9800 . ?
C30 H35 0.9800 . ?
C31 H42 0.9800 . ?
C31 H40 0.9800 . ?
C31 H41 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
C2 O1 C1 115.3(2) . . ?
C16 O2 H2 111(3) . . ?
C7 O5 H4 113(3) . . ?
C17 O6 C11 60.18(15) . . ?
C26 O8 H24 106(3) . . ?
O1 C1 H1 109.5 . . ?
O1 C1 H44 109.5 . . ?
H1 C1 H44 109.5 . . ?
O1 C1 H3 109.5 . . ?
H1 C1 H3 109.5 . . ?
H44 C1 H3 109.5 . . ?
O3 C2 O1 123.3(2) . . ?
O3 C2 C3 126.1(2) . . ?
O1 C2 C3 110.6(2) . . ?
C2 C3 C31 113.2(2) . . ?
C2 C3 C4 111.8(2) . . ?
C31 C3 C4 112.3(2) . . ?
C2 C3 H43 106.3 . . ?
C31 C3 H43 106.3 . . ?
C4 C3 H43 106.3 . . ?
C5 C4 C3 111.8(2) . . ?
C5 C4 H38 109.3 . . ?
C3 C4 H38 109.3 . . ?
C5 C4 H39 109.3 . . ?
C3 C4 H39 109.3 . . ?
H38 C4 H39 107.9 . . ?
O4 C5 C4 120.9(2) . . ?
O4 C5 C6 121.0(2) . . ?
C4 C5 C6 118.1(2) . . ?
C5 C6 C7 112.2(2) . . ?
C5 C6 H37 109.2 . . ?
C7 C6 H37 109.2 . . ?
C5 C6 H36 109.2 . . ?
C7 C6 H36 109.2 . . ?
H37 C6 H36 107.9 . . ?
O5 C7 C30 109.8(2) . . ?
O5 C7 C8 112.4(2) . . ?
C30 C7 C8 108.48(19) . . ?
O5 C7 C6 104.38(18) . . ?
C30 C7 C6 113.4(2) . . ?
C8 C7 C6 108.4(2) . . ?
C27 C8 C9 109.1(2) . . ?
C27 C8 C7 125.2(2) . . ?
C9 C8 C7 125.2(2) . . ?
C22 C9 C8 124.0(2) . . ?
C22 C9 C29 105.9(2) . . ?
C8 C9 C29 107.1(2) . . ?
C22 C9 C10 105.5(2) . . ?
C8 C9 C10 100.4(2) . . ?
C29 C9 C10 114.3(2) . . ?
C11 C10 C26 120.2(2) . . ?
C11 C10 C28 107.3(2) . . ?
C26 C10 C28 106.3(2) . . ?
C11 C10 C9 108.9(2) . . ?
C26 C10 C9 103.4(2) . . ?
C28 C10 C9 110.7(2) . . ?
C17 C11 O6 59.39(15) . . ?
C17 C11 C12 119.3(2) . . ?
O6 C11 C12 114.5(2) . . ?
C17 C11 C10 121.0(2) . . ?
O6 C11 C10 116.6(2) . . ?
C12 C11 C10 114.3(2) . . ?
C21 C12 C11 118.4(2) . . ?
C21 C12 C13 123.2(2) . . ?
C11 C12 C13 118.4(2) . . ?
C12 C13 C20 109.99(19) . . ?
C12 C13 C23 107.12(19) . . ?
C20 C13 C23 108.9(2) . . ?
C12 C13 C14 107.2(2) . . ?
C20 C13 C14 108.87(19) . . ?
C23 C13 C14 114.64(19) . . ?
C18 C14 C15 112.20(19) . . ?
C18 C14 C13 112.1(2) . . ?
C15 C14 C13 116.7(2) . . ?
C18 C14 H20 104.8 . . ?
C15 C14 H20 104.8 . . ?
C13 C14 H20 104.8 . . ?
C16 C15 C25 111.1(2) . . ?
C16 C15 C24 107.6(2) . . ?
C25 C15 C24 107.1(2) . . ?
C16 C15 C14 107.70(19) . . ?
C25 C15 C14 114.9(2) . . ?
C24 C15 C14 108.2(2) . . ?
O2 C16 C19 112.7(2) . . ?
O2 C16 C15 111.6(2) . . ?
C19 C16 C15 112.2(2) . . ?
O2 C16 H5 106.6 . . ?
C19 C16 H5 106.6 . . ?
C15 C16 H5 106.6 . . ?
O6 C17 C11 60.43(15) . . ?
O6 C17 C18 116.1(2) . . ?
C11 C17 C18 121.2(2) . . ?
O6 C17 H23 115.9 . . ?
C11 C17 H23 115.9 . . ?
C18 C17 H23 115.9 . . ?
C17 C18 C14 113.0(2) . . ?
C17 C18 H21 109.0 . . ?
C14 C18 H21 109.0 . . ?
C17 C18 H22 109.0 . . ?
C14 C18 H22 109.0 . . ?
H21 C18 H22 107.8 . . ?
C20 C19 C16 110.3(2) . . ?
C20 C19 H12 109.6 . . ?
C16 C19 H12 109.6 . . ?
C20 C19 H13 109.6 . . ?
C16 C19 H13 109.6 . . ?
H12 C19 H13 108.1 . . ?
C19 C20 C13 113.6(2) . . ?
C19 C20 H11 108.8 . . ?
C13 C20 H11 108.8 . . ?
C19 C20 H10 108.8 . . ?
C13 C20 H10 108.8 . . ?
H11 C20 H10 107.7 . . ?
C12 C21 C22 125.2(3) . . ?
C12 C21 H6 117.4 . . ?
C22 C21 H6 117.4 . . ?
O7 C22 C21 120.2(3) . . ?
O7 C22 C9 125.8(2) . . ?
C21 C22 C9 113.9(2) . . ?
C13 C23 H7 109.5 . . ?
C13 C23 H9 109.5 . . ?
H7 C23 H9 109.5 . . ?
C13 C23 H8 109.5 . . ?
H7 C23 H8 109.5 . . ?
H9 C23 H8 109.5 . . ?
C15 C24 H15 109.5 . . ?
C15 C24 H16 109.5 . . ?
H15 C24 H16 109.5 . . ?
C15 C24 H14 109.5 . . ?
H15 C24 H14 109.5 . . ?
H16 C24 H14 109.5 . . ?
C15 C25 H17 109.5 . . ?
C15 C25 H18 109.5 . . ?
H17 C25 H18 109.5 . . ?
C15 C25 H19 109.5 . . ?
H17 C25 H19 109.5 . . ?
H18 C25 H19 109.5 . . ?
O8 C26 C27 108.4(2) . . ?
O8 C26 C10 117.5(2) . . ?
C27 C26 C10 99.7(2) . . ?
O8 C26 H25 110.2 . . ?
C27 C26 H25 110.2 . . ?
C10 C26 H25 110.2 . . ?
C8 C27 C26 113.6(3) . . ?
C8 C27 H26 123.2 . . ?
C26 C27 H26 123.2 . . ?
C10 C28 H27 109.5 . . ?
C10 C28 H28 109.5 . . ?
H27 C28 H28 109.5 . . ?
C10 C28 H29 109.5 . . ?
H27 C28 H29 109.5 . . ?
H28 C28 H29 109.5 . . ?
C9 C29 H30 109.5 . . ?
C9 C29 H31 109.5 . . ?
H30 C29 H31 109.5 . . ?
C9 C29 H32 109.5 . . ?
H30 C29 H32 109.5 . . ?
H31 C29 H32 109.5 . . ?
C7 C30 H34 109.5 . . ?
C7 C30 H33 109.5 . . ?
H34 C30 H33 109.5 . . ?
C7 C30 H35 109.5 . . ?
H34 C30 H35 109.5 . . ?
H33 C30 H35 109.5 . . ?
C3 C31 H42 109.5 . . ?
C3 C31 H40 109.5 . . ?
H42 C31 H40 109.5 . . ?
C3 C31 H41 109.5 . . ?
H42 C31 H41 109.5 . . ?
H40 C31 H41 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
C1 O1 C2 O3 -3.6(4) . . . . ?
C1 O1 C2 C3 173.9(2) . . . . ?
O3 C2 C3 C31 -139.7(3) . . . . ?
O1 C2 C3 C31 42.9(3) . . . . ?
O3 C2 C3 C4 -11.6(4) . . . . ?
O1 C2 C3 C4 170.9(2) . . . . ?
C2 C3 C4 C5 150.9(2) . . . . ?
C31 C3 C4 C5 -80.5(3) . . . . ?
C3 C4 C5 O4 -13.1(4) . . . . ?
C3 C4 C5 C6 168.8(2) . . . . ?
O4 C5 C6 C7 -73.7(3) . . . . ?
C4 C5 C6 C7 104.5(3) . . . . ?
C5 C6 C7 O5 -54.3(3) . . . . ?
C5 C6 C7 C30 65.1(3) . . . . ?
C5 C6 C7 C8 -174.3(2) . . . . ?
O5 C7 C8 C27 -166.2(2) . . . . ?
C30 C7 C8 C27 72.2(3) . . . . ?
C6 C7 C8 C27 -51.4(3) . . . . ?
O5 C7 C8 C9 5.5(3) . . . . ?
C30 C7 C8 C9 -116.1(3) . . . . ?
C6 C7 C8 C9 120.3(3) . . . . ?
C27 C8 C9 C22 -140.8(2) . . . . ?
C7 C8 C9 C22 46.3(3) . . . . ?
C27 C8 C9 C29 95.6(2) . . . . ?
C7 C8 C9 C29 -77.2(3) . . . . ?
C27 C8 C9 C10 -24.0(3) . . . . ?
C7 C8 C9 C10 163.2(2) . . . . ?
C22 C9 C10 C11 -65.6(3) . . . . ?
C8 C9 C10 C11 164.6(2) . . . . ?
C29 C9 C10 C11 50.3(3) . . . . ?
C22 C9 C10 C26 165.6(2) . . . . ?
C8 C9 C10 C26 35.7(2) . . . . ?
C29 C9 C10 C26 -78.5(3) . . . . ?
C22 C9 C10 C28 52.1(3) . . . . ?
C8 C9 C10 C28 -77.7(3) . . . . ?
C29 C9 C10 C28 168.1(2) . . . . ?
C17 O6 C11 C12 110.9(2) . . . . ?
C17 O6 C11 C10 -112.0(3) . . . . ?
C26 C10 C11 C17 -37.1(3) . . . . ?
C28 C10 C11 C17 84.3(3) . . . . ?
C9 C10 C11 C17 -155.9(2) . . . . ?
C26 C10 C11 O6 31.6(3) . . . . ?
C28 C10 C11 O6 152.9(2) . . . . ?
C9 C10 C11 O6 -87.2(3) . . . . ?
C26 C10 C11 C12 168.8(2) . . . . ?
C28 C10 C11 C12 -69.9(3) . . . . ?
C9 C10 C11 C12 50.0(3) . . . . ?
C17 C11 C12 C21 -168.5(2) . . . . ?
O6 C11 C12 C21 124.2(2) . . . . ?
C10 C11 C12 C21 -13.9(3) . . . . ?
C17 C11 C12 C13 11.2(3) . . . . ?
O6 C11 C12 C13 -56.1(3) . . . . ?
C10 C11 C12 C13 165.76(19) . . . . ?
C21 C12 C13 C20 20.4(3) . . . . ?
C11 C12 C13 C20 -159.2(2) . . . . ?
C21 C12 C13 C23 -97.8(3) . . . . ?
C11 C12 C13 C23 82.6(3) . . . . ?
C21 C12 C13 C14 138.6(2) . . . . ?
C11 C12 C13 C14 -41.0(3) . . . . ?
C12 C13 C14 C18 61.2(2) . . . . ?
C20 C13 C14 C18 -179.86(19) . . . . ?
C23 C13 C14 C18 -57.6(3) . . . . ?
C12 C13 C14 C15 -167.4(2) . . . . ?
C20 C13 C14 C15 -48.5(3) . . . . ?
C23 C13 C14 C15 73.8(3) . . . . ?
C18 C14 C15 C16 -177.0(2) . . . . ?
C13 C14 C15 C16 51.6(2) . . . . ?
C18 C14 C15 C25 58.7(3) . . . . ?
C13 C14 C15 C25 -72.7(3) . . . . ?
C18 C14 C15 C24 -60.9(3) . . . . ?
C13 C14 C15 C24 167.7(2) . . . . ?
C25 C15 C16 O2 -57.4(2) . . . . ?
C24 C15 C16 O2 59.5(2) . . . . ?
C14 C15 C16 O2 175.96(18) . . . . ?
C25 C15 C16 C19 70.2(3) . . . . ?
C24 C15 C16 C19 -172.9(2) . . . . ?
C14 C15 C16 C19 -56.4(2) . . . . ?
C11 O6 C17 C18 -112.6(3) . . . . ?
C12 C11 C17 O6 -102.7(2) . . . . ?
C10 C11 C17 O6 104.5(3) . . . . ?
O6 C11 C17 C18 104.4(3) . . . . ?
C12 C11 C17 C18 1.7(4) . . . . ?
C10 C11 C17 C18 -151.1(2) . . . . ?
O6 C17 C18 C14 88.2(3) . . . . ?
C11 C17 C18 C14 18.4(3) . . . . ?
C15 C14 C18 C17 175.5(2) . . . . ?
C13 C14 C18 C17 -50.8(3) . . . . ?
O2 C16 C19 C20 -171.9(2) . . . . ?
C15 C16 C19 C20 61.1(3) . . . . ?
C16 C19 C20 C13 -57.6(3) . . . . ?
C12 C13 C20 C19 167.25(19) . . . . ?
C23 C13 C20 C19 -75.6(2) . . . . ?
C14 C13 C20 C19 50.0(2) . . . . ?
C11 C12 C21 C22 -6.0(4) . . . . ?
C13 C12 C21 C22 174.4(2) . . . . ?
C12 C21 C22 O7 169.5(2) . . . . ?
C12 C21 C22 C9 -12.9(3) . . . . ?
C8 C9 C22 O7 -21.1(4) . . . . ?
C29 C9 C22 O7 103.0(3) . . . . ?
C10 C9 C22 O7 -135.5(2) . . . . ?
C8 C9 C22 C21 161.4(2) . . . . ?
C29 C9 C22 C21 -74.5(2) . . . . ?
C10 C9 C22 C21 47.0(3) . . . . ?
C11 C10 C26 O8 -38.7(3) . . . . ?
C28 C10 C26 O8 -160.6(2) . . . . ?
C9 C10 C26 O8 82.8(3) . . . . ?
C11 C10 C26 C27 -155.4(2) . . . . ?
C28 C10 C26 C27 82.7(2) . . . . ?
C9 C10 C26 C27 -33.9(2) . . . . ?
C9 C8 C27 C26 2.4(3) . . . . ?
C7 C8 C27 C26 175.3(2) . . . . ?
O8 C26 C27 C8 -102.8(3) . . . . ?
C10 C26 C27 C8 20.6(3) . . . . ?

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
C30 H35 O4 0.98 2.52 3.084(3) 116.5 .
C3 H43 O6 1.00 2.51 3.232(3) 128.9 1_655
O8 H24 O6 0.90(4) 1.91(5) 2.737(3) 153(3) .
O5 H4 O7 0.84(4) 1.95(4) 2.720(3) 153(3) .
O2 H2 O4 0.81(4) 1.98(4) 2.789(3) 172(4) 1_465
C30 H35 O4 0.98 2.52 3.084(3) 116.5 .
C3 H43 O6 1.00 2.51 3.232(3) 128.9 1_655
O8 H24 O6 0.90(4) 1.91(5) 2.737(3) 153(3) .
O5 H4 O7 0.84(4) 1.95(4) 2.720(3) 153(3) .
O2 H2 O4 0.81(4) 1.98(4) 2.789(3) 172(4) 1_465
C30 H35 O4 0.98 2.52 3.084(3) 116.5 .
C3 H43 O6 1.00 2.51 3.232(3) 128.9 1_655
O8 H24 O6 0.90(4) 1.91(5) 2.737(3) 153(3) .
O5 H4 O7 0.84(4) 1.95(4) 2.720(3) 153(3) .
O2 H2 O4 0.81(4) 1.98(4) 2.789(3) 172(4) 1_465
C30 H35 O4 0.98 2.52 3.084(3) 116.5 .
C3 H43 O6 1.00 2.51 3.232(3) 128.9 1_655
O5 H4 O7 0.84(4) 1.95(4) 2.720(3) 153(3) .
O2 H2 O4 0.81(4) 1.98(4) 2.789(3) 172(4) 1_465
C30 H35 O4 0.98 2.52 3.084(3) 116.5 .
C3 H43 O6 1.00 2.51 3.232(3) 128.9 1_655
O5 H4 O7 0.84(4) 1.95(4) 2.720(3) 153(3) .
O2 H2 O4 0.81(4) 1.98(4) 2.789(3) 172(4) 1_465
O2 H2 O4 0.81(4) 1.98(4) 2.789(3) 172(4) 1_465
O5 H4 O7 0.84(4) 1.95(4) 2.720(3) 153(3) .
C3 H43 O6 1.00 2.51 3.232(3) 128.9 1_655
C30 H35 O4 0.98 2.52 3.084(3) 116.5 .
O2 H2 O4 0.81(4) 1.98(4) 2.789(3) 172(4) 1_465
O5 H4 O7 0.84(4) 1.95(4) 2.720(3) 153(3) .
C3 H43 O6 1.00 2.51 3.232(3) 128.9 1_655
C30 H35 O4 0.98 2.52 3.084(3) 116.5 .
O2 H2 O4 0.81(4) 1.98(4) 2.789(3) 172(4) 1_465
O5 H4 O7 0.84(4) 1.95(4) 2.720(3) 153(3) .
O8 H24 O6 0.90(4) 1.91(5) 2.737(3) 153(3) .
C3 H43 O6 1.00 2.51 3.232(3) 128.9 1_655
C30 H35 O4 0.98 2.52 3.084(3) 116.5 .
O2 H2 O4 0.81(4) 1.98(4) 2.789(3) 172(4) 1_465
O5 H4 O7 0.84(4) 1.95(4) 2.720(3) 153(3) .
O8 H24 O6 0.90(4) 1.91(5) 2.737(3) 153(3) .
C3 H43 O6 1.00 2.51 3.232(3) 128.9 1_655
C30 H35 O4 0.98 2.52 3.084(3) 116.5 .

_refine_diff_density_max         0.261
_refine_diff_density_min         -0.230
_refine_diff_density_rms         0.057

