# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2020

####################################################################### 
# 
# 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_SYYK_OLD6
_database_code_depnum_ccdc_archive 'CCDC 1974770'
loop_
_audit_author_name
_audit_author_address
'Tripfordsinine A'
;Shenyang Pharmaceutical University
China
;
_audit_update_record             
;
2019-12-30 deposited with the CCDC.	2020-05-20 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H40 O13'
_chemical_formula_iupac          ?
_chemical_formula_weight         608.62
_chemical_absolute_configuration ad

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_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                   8.9583(5)
_cell_length_b                   18.5150(9)
_cell_length_c                   9.0555(5)
_cell_angle_alpha                90
_cell_angle_beta                 91.470(2)
_cell_angle_gamma                90
_cell_volume                     1501.48(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9973
_cell_measurement_theta_min      4.2950
_cell_measurement_theta_max      56.3312
_cell_measurement_temperature    210.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             648

_exptl_absorpt_coefficient_mu    0.570
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.65
_exptl_absorpt_correction_T_max  0.75

_exptl_special_details           
;
;

_diffrn_ambient_temperature      210.(2)

_diffrn_source                   MetalJet
_diffrn_source_type              'Liquid Metal source'

_diffrn_radiation_type           ' Ga K\a'
_diffrn_radiation_wavelength     1.34139
_diffrn_radiation_monochromator  'Helios Multi-layer Optic'

_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON II'
_diffrn_measurement_method       ?

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            23576
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_av_unetI/netI     0.0371
_diffrn_reflns_theta_min         4.29
_diffrn_reflns_theta_max         57.00
_diffrn_reflns_theta_full        57.00
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11

_refine_special_details          
;
;

_reflns_number_total             6118
_reflns_number_gt                5138
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_gt           0.0471
_refine_ls_wR_factor_gt          0.1178
_refine_ls_wR_factor_ref         0.1293
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_number_reflns         6118
_refine_ls_number_parameters     401
_refine_ls_number_restraints     1
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0689P)²+0.3742P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.058
_refine_ls_shift/su_mean         0.003
_refine_diff_density_max         0.206
_refine_diff_density_min         -0.445
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0048(10)
_refine_ls_abs_structure_details 
;

Flack x determined using 2023 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.03(10)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0148 0.0070 '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 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       ?
_computing_cell_refinement       'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 946)'
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O O1S 0.2329(6) 0.5063(3) 1.1610(6) 0.1079(16) Uani d . . G 1 . .
H H1SA 0.264456 0.549913 1.171016 0.162 Uiso d U . G 1 . .
H H1SB 0.29252 0.477415 1.207883 0.162 Uiso d U . G 1 . .
O O1 0.7181(3) 0.51296(14) 0.6589(3) 0.0384(6) Uani d . . . 1 . .
O O2 0.4242(3) 0.48445(13) 0.7684(3) 0.0392(6) Uani d . . . 1 . .
O O3 0.5690(4) 0.5117(2) 0.9672(3) 0.0629(9) Uani d . . . 1 . .
O O4 0.4608(3) 0.70232(13) 0.6605(3) 0.0347(5) Uani d . . . 1 . .
O O5 0.2016(3) 0.57453(15) 0.8842(3) 0.0395(6) Uani d . . . 1 . .
H H5 0.109061 0.573165 0.887015 0.059 Uiso calc U . R 1 . .
O O6 0.2051(4) 0.70804(18) 0.4202(4) 0.0578(8) Uani d . . . 1 . .
H H6 0.268491 0.740219 0.409795 0.087 Uiso calc U . R 1 . .
O O7 0.4807(4) 0.76449(17) 0.3989(4) 0.0591(8) Uani d . . . 1 . .
H H7 0.515481 0.787451 0.470631 0.089 Uiso calc U . R 1 . .
O O8 0.7505(3) 0.56722(19) 0.3754(3) 0.0524(8) Uani d . . . 1 . .
O O9 0.9903(4) 0.5492(3) 0.3899(7) 0.131(3) Uani d . . . 1 . .
O O10 0.8977(3) 0.56167(15) 0.8062(3) 0.0426(6) Uani d . . . 1 . .
O O11 0.3206(3) 0.48444(13) 0.4827(3) 0.0377(6) Uani d . . . 1 . .
O O12 0.4083(4) 0.37842(17) 0.4080(5) 0.0703(10) Uani d . . . 1 . .
C C1 1.1453(6) 0.2090(3) 1.0048(6) 0.0683(14) Uani d . . . 1 . .
H H1 1.180907 0.1633 1.03411 0.082 Uiso calc U . R 1 . .
C C2 1.1934(6) 0.2696(3) 1.0790(6) 0.0630(12) Uani d . . . 1 . .
H H2 1.261904 0.265229 1.158935 0.076 Uiso calc U . R 1 . .
C C3 1.1412(5) 0.3374(2) 1.0366(5) 0.0496(10) Uani d . . . 1 . .
H H3 1.173978 0.378788 1.087994 0.059 Uiso calc U . R 1 . .
C C4 1.0402(4) 0.3438(2) 0.9176(4) 0.0391(8) Uani d . . . 1 . .
C C5 0.9879(4) 0.4168(2) 0.8758(4) 0.0390(8) Uani d . . . 1 . .
H H5A 1.036778 0.455797 0.922605 0.047 Uiso calc U . R 1 . .
C C6 0.8796(4) 0.4332(2) 0.7797(5) 0.0404(9) Uani d . . . 1 . .
H H6A 0.829223 0.396152 0.727847 0.048 Uiso calc U . R 1 . .
C C7 0.8376(4) 0.5086(2) 0.7533(4) 0.0360(8) Uani d . . . 1 . .
C C8 0.6621(4) 0.58408(18) 0.6220(4) 0.0336(8) Uani d . . . 1 . .
H H8 0.674371 0.615109 0.71054 0.04 Uiso calc U . R 1 . .
C C9 0.4920(4) 0.57667(18) 0.5856(4) 0.0315(7) Uani d . . . 1 . .
C C10 0.4121(4) 0.56044(18) 0.7320(4) 0.0307(7) Uani d . . . 1 . .
H H10 0.464333 0.587943 0.811603 0.037 Uiso calc U . R 1 . .
C C11 0.5055(5) 0.4677(2) 0.8912(5) 0.0482(10) Uani d . . . 1 . .
C C12 0.5086(6) 0.3883(3) 0.9175(7) 0.0739(16) Uani d . . . 1 . .
H H12A 0.600466 0.375421 0.970138 0.111 Uiso calc U . R 1 . .
H H12B 0.503555 0.363165 0.82351 0.111 Uiso calc U . R 1 . .
H H12C 0.423899 0.374618 0.975903 0.111 Uiso calc U . R 1 . .
C C13 0.4375(4) 0.65438(19) 0.5351(4) 0.0338(8) Uani d . . . 1 . .
C C14 0.3206(4) 0.71494(18) 0.7365(4) 0.0373(8) Uani d . . . 1 . .
C C15 0.2196(4) 0.65620(19) 0.6718(4) 0.0361(8) Uani d . . . 1 . .
H H15 0.113199 0.670116 0.678042 0.043 Uiso calc U . R 1 . .
C C16 0.2457(4) 0.58053(19) 0.7350(4) 0.0328(7) Uani d . . . 1 . .
H H16 0.188085 0.545301 0.674214 0.039 Uiso calc U . R 1 . .
C C17 0.2665(4) 0.6520(2) 0.5103(4) 0.0394(8) Uani d . . . 1 . .
H H17 0.237148 0.604555 0.46844 0.047 Uiso calc U . R 1 . .
C C18 0.2639(6) 0.7919(2) 0.7039(6) 0.0562(12) Uani d . . . 1 . .
H H18A 0.340988 0.826545 0.73136 0.084 Uiso calc U . R 1 . .
H H18B 0.175413 0.801247 0.760476 0.084 Uiso calc U . R 1 . .
H H18C 0.239484 0.796527 0.599346 0.084 Uiso calc U . R 1 . .
C C19 0.3574(5) 0.7128(2) 0.9025(4) 0.0443(9) Uani d . . . 1 . .
H H19A 0.402371 0.666647 0.927938 0.066 Uiso calc U . R 1 . .
H H19B 0.266471 0.719048 0.956987 0.066 Uiso calc U . R 1 . .
H H19C 0.426742 0.751382 0.927812 0.066 Uiso calc U . R 1 . .
C C20 0.5281(5) 0.6903(2) 0.4093(4) 0.0460(10) Uani d . . . 1 . .
C C21 0.6940(5) 0.6894(2) 0.4518(5) 0.0483(10) Uani d . . . 1 . .
H H21A 0.750501 0.706038 0.366948 0.058 Uiso calc U . R 1 . .
H H21B 0.711723 0.723936 0.53233 0.058 Uiso calc U . R 1 . .
C C22 0.7544(5) 0.6161(2) 0.5000(4) 0.0436(9) Uani d . . . 1 . .
H H22 0.858977 0.621767 0.536255 0.052 Uiso calc U . R 1 . .
C C23 0.8754(5) 0.5360(2) 0.3331(5) 0.0474(10) Uani d . . . 1 . .
C C24 0.8476(6) 0.4860(3) 0.2070(6) 0.0632(13) Uani d . . . 1 . .
H H24A 0.938171 0.459404 0.187312 0.095 Uiso calc U . R 1 . .
H H24B 0.817655 0.513601 0.120118 0.095 Uiso calc U . R 1 . .
H H24C 0.768778 0.452484 0.231331 0.095 Uiso calc U . R 1 . .
C C25 1.0451(6) 0.2148(2) 0.8873(6) 0.0628(13) Uani d . . . 1 . .
H H25 1.012112 0.173221 0.836694 0.075 Uiso calc U . R 1 . .
C C26 0.9938(5) 0.2817(2) 0.8446(5) 0.0514(10) Uani d . . . 1 . .
H H26 0.92571 0.28542 0.7642 0.062 Uiso calc U . R 1 . .
C C27 0.4969(6) 0.6609(3) 0.2549(5) 0.0602(12) Uani d . . . 1 . .
H H27A 0.389967 0.656736 0.237809 0.09 Uiso calc U . R 1 . .
H H27B 0.542851 0.613756 0.245637 0.09 Uiso calc U . R 1 . .
H H27C 0.538111 0.693579 0.182755 0.09 Uiso calc U . R 1 . .
C C28 0.4681(4) 0.5158(2) 0.4704(4) 0.0391(8) Uani d . . . 1 . .
H H28A 0.479246 0.535526 0.370779 0.047 Uiso calc U . R 1 . .
H H28B 0.543991 0.478322 0.486088 0.047 Uiso calc U . R 1 . .
C C29 0.3074(5) 0.4144(2) 0.4523(5) 0.0447(9) Uani d . . . 1 . .
C C30 0.1551(5) 0.3874(3) 0.4800(6) 0.0582(12) Uani d . . . 1 . .
H H30A 0.1295 0.349789 0.409193 0.087 Uiso calc U . R 1 . .
H H30B 0.084198 0.426796 0.469684 0.087 Uiso calc U . R 1 . .
H H30C 0.15171 0.367906 0.579294 0.087 Uiso calc U . R 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1S H1SA . 0.86 ?
O1S H1SB . 0.86 ?
O1 C7 . 1.355(4) ?
O1 C8 . 1.445(4) ?
O2 C11 . 1.350(5) ?
O2 C10 . 1.448(4) ?
O3 C11 . 1.201(6) ?
O4 C13 . 1.453(4) ?
O4 C14 . 1.467(4) ?
O5 C16 . 1.422(4) ?
O5 H5 . 0.83 ?
O6 C17 . 1.421(4) ?
O6 H6 . 0.83 ?
O7 C20 . 1.441(5) ?
O7 H7 . 0.83 ?
O8 C23 . 1.325(5) ?
O8 C22 . 1.447(5) ?
O9 C23 . 1.164(5) ?
O10 C7 . 1.213(4) ?
O11 C29 . 1.330(5) ?
O11 C28 . 1.450(4) ?
O12 C29 . 1.200(5) ?
C1 C2 . 1.371(8) ?
C1 C25 . 1.379(8) ?
C1 H1 . 0.94 ?
C2 C3 . 1.391(7) ?
C2 H2 . 0.94 ?
C3 C4 . 1.394(6) ?
C3 H3 . 0.94 ?
C4 C26 . 1.385(6) ?
C4 C5 . 1.476(5) ?
C5 C6 . 1.322(5) ?
C5 H5A . 0.94 ?
C6 C7 . 1.463(5) ?
C6 H6A . 0.94 ?
C8 C22 . 1.518(5) ?
C8 C9 . 1.556(5) ?
C8 H8 . 0.99 ?
C9 C28 . 1.546(5) ?
C9 C10 . 1.552(5) ?
C9 C13 . 1.583(5) ?
C10 C16 . 1.538(5) ?
C10 H10 . 0.99 ?
C11 C12 . 1.489(6) ?
C12 H12A . 0.97 ?
C12 H12B . 0.97 ?
C12 H12C . 0.97 ?
C13 C17 . 1.544(5) ?
C13 C20 . 1.563(5) ?
C14 C15 . 1.523(5) ?
C14 C19 . 1.531(6) ?
C14 C18 . 1.539(5) ?
C15 C16 . 1.529(5) ?
C15 C17 . 1.534(6) ?
C15 H15 . 0.99 ?
C16 H16 . 0.99 ?
C17 H17 . 0.99 ?
C18 H18A . 0.97 ?
C18 H18B . 0.97 ?
C18 H18C . 0.97 ?
C19 H19A . 0.97 ?
C19 H19B . 0.97 ?
C19 H19C . 0.97 ?
C20 C27 . 1.519(6) ?
C20 C21 . 1.526(6) ?
C21 C22 . 1.520(6) ?
C21 H21A . 0.98 ?
C21 H21B . 0.98 ?
C22 H22 . 0.99 ?
C23 C24 . 1.485(6) ?
C24 H24A . 0.97 ?
C24 H24B . 0.97 ?
C24 H24C . 0.97 ?
C25 C26 . 1.373(7) ?
C25 H25 . 0.94 ?
C26 H26 . 0.94 ?
C27 H27A . 0.97 ?
C27 H27B . 0.97 ?
C27 H27C . 0.97 ?
C28 H28A . 0.98 ?
C28 H28B . 0.98 ?
C29 C30 . 1.481(6) ?
C30 H30A . 0.97 ?
C30 H30B . 0.97 ?
C30 H30C . 0.97 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
H1SA O1S H1SB . . 109.5 ?
C7 O1 C8 . . 117.7(3) ?
C11 O2 C10 . . 116.5(3) ?
C13 O4 C14 . . 110.9(3) ?
C16 O5 H5 . . 109.5 ?
C17 O6 H6 . . 109.5 ?
C20 O7 H7 . . 109.5 ?
C23 O8 C22 . . 119.7(3) ?
C29 O11 C28 . . 116.8(3) ?
C2 C1 C25 . . 120.3(4) ?
C2 C1 H1 . . 119.8 ?
C25 C1 H1 . . 119.8 ?
C1 C2 C3 . . 120.2(5) ?
C1 C2 H2 . . 119.9 ?
C3 C2 H2 . . 119.9 ?
C2 C3 C4 . . 119.9(4) ?
C2 C3 H3 . . 120.1 ?
C4 C3 H3 . . 120.1 ?
C26 C4 C3 . . 118.6(4) ?
C26 C4 C5 . . 123.2(4) ?
C3 C4 C5 . . 118.2(4) ?
C6 C5 C4 . . 127.0(4) ?
C6 C5 H5A . . 116.5 ?
C4 C5 H5A . . 116.5 ?
C5 C6 C7 . . 120.5(4) ?
C5 C6 H6A . . 119.7 ?
C7 C6 H6A . . 119.7 ?
O10 C7 O1 . . 122.4(3) ?
O10 C7 C6 . . 126.8(3) ?
O1 C7 C6 . . 110.8(3) ?
O1 C8 C22 . . 109.4(3) ?
O1 C8 C9 . . 107.5(3) ?
C22 C8 C9 . . 115.4(3) ?
O1 C8 H8 . . 108.1 ?
C22 C8 H8 . . 108.1 ?
C9 C8 H8 . . 108.1 ?
C28 C9 C10 . . 112.1(3) ?
C28 C9 C8 . . 109.0(3) ?
C10 C9 C8 . . 107.8(3) ?
C28 C9 C13 . . 115.5(3) ?
C10 C9 C13 . . 106.1(3) ?
C8 C9 C13 . . 105.9(3) ?
O2 C10 C16 . . 107.3(3) ?
O2 C10 C9 . . 110.4(3) ?
C16 C10 C9 . . 115.9(3) ?
O2 C10 H10 . . 107.6 ?
C16 C10 H10 . . 107.6 ?
C9 C10 H10 . . 107.6 ?
O3 C11 O2 . . 123.6(4) ?
O3 C11 C12 . . 124.9(4) ?
O2 C11 C12 . . 111.5(4) ?
C11 C12 H12A . . 109.5 ?
C11 C12 H12B . . 109.5 ?
H12A C12 H12B . . 109.5 ?
C11 C12 H12C . . 109.5 ?
H12A C12 H12C . . 109.5 ?
H12B C12 H12C . . 109.5 ?
O4 C13 C17 . . 104.7(3) ?
O4 C13 C20 . . 104.1(3) ?
C17 C13 C20 . . 116.0(3) ?
O4 C13 C9 . . 107.0(3) ?
C17 C13 C9 . . 108.3(3) ?
C20 C13 C9 . . 115.7(3) ?
O4 C14 C15 . . 102.3(3) ?
O4 C14 C19 . . 106.9(3) ?
C15 C14 C19 . . 118.1(3) ?
O4 C14 C18 . . 109.9(3) ?
C15 C14 C18 . . 113.4(3) ?
C19 C14 C18 . . 105.9(3) ?
C14 C15 C16 . . 115.2(3) ?
C14 C15 C17 . . 103.2(3) ?
C16 C15 C17 . . 105.5(3) ?
C14 C15 H15 . . 110.8 ?
C16 C15 H15 . . 110.8 ?
C17 C15 H15 . . 110.8 ?
O5 C16 C15 . . 112.6(3) ?
O5 C16 C10 . . 106.9(3) ?
C15 C16 C10 . . 110.8(3) ?
O5 C16 H16 . . 108.8 ?
C15 C16 H16 . . 108.8 ?
C10 C16 H16 . . 108.8 ?
O6 C17 C15 . . 113.5(3) ?
O6 C17 C13 . . 115.5(3) ?
C15 C17 C13 . . 98.9(3) ?
O6 C17 H17 . . 109.5 ?
C15 C17 H17 . . 109.5 ?
C13 C17 H17 . . 109.5 ?
C14 C18 H18A . . 109.5 ?
C14 C18 H18B . . 109.5 ?
H18A C18 H18B . . 109.5 ?
C14 C18 H18C . . 109.5 ?
H18A C18 H18C . . 109.5 ?
H18B C18 H18C . . 109.5 ?
C14 C19 H19A . . 109.5 ?
C14 C19 H19B . . 109.5 ?
H19A C19 H19B . . 109.5 ?
C14 C19 H19C . . 109.5 ?
H19A C19 H19C . . 109.5 ?
H19B C19 H19C . . 109.5 ?
O7 C20 C27 . . 103.5(3) ?
O7 C20 C21 . . 108.1(3) ?
C27 C20 C21 . . 112.5(4) ?
O7 C20 C13 . . 107.2(3) ?
C27 C20 C13 . . 115.6(4) ?
C21 C20 C13 . . 109.5(3) ?
C22 C21 C20 . . 114.8(3) ?
C22 C21 H21A . . 108.6 ?
C20 C21 H21A . . 108.6 ?
C22 C21 H21B . . 108.6 ?
C20 C21 H21B . . 108.6 ?
H21A C21 H21B . . 107.6 ?
O8 C22 C21 . . 109.5(3) ?
O8 C22 C8 . . 108.7(3) ?
C21 C22 C8 . . 111.2(3) ?
O8 C22 H22 . . 109.2 ?
C21 C22 H22 . . 109.2 ?
C8 C22 H22 . . 109.2 ?
O9 C23 O8 . . 121.6(4) ?
O9 C23 C24 . . 126.8(4) ?
O8 C23 C24 . . 111.6(4) ?
C23 C24 H24A . . 109.5 ?
C23 C24 H24B . . 109.5 ?
H24A C24 H24B . . 109.5 ?
C23 C24 H24C . . 109.5 ?
H24A C24 H24C . . 109.5 ?
H24B C24 H24C . . 109.5 ?
C26 C25 C1 . . 119.6(5) ?
C26 C25 H25 . . 120.2 ?
C1 C25 H25 . . 120.2 ?
C25 C26 C4 . . 121.3(4) ?
C25 C26 H26 . . 119.3 ?
C4 C26 H26 . . 119.3 ?
C20 C27 H27A . . 109.5 ?
C20 C27 H27B . . 109.5 ?
H27A C27 H27B . . 109.5 ?
C20 C27 H27C . . 109.5 ?
H27A C27 H27C . . 109.5 ?
H27B C27 H27C . . 109.5 ?
O11 C28 C9 . . 110.5(3) ?
O11 C28 H28A . . 109.5 ?
C9 C28 H28A . . 109.5 ?
O11 C28 H28B . . 109.5 ?
C9 C28 H28B . . 109.5 ?
H28A C28 H28B . . 108.1 ?
O12 C29 O11 . . 123.1(4) ?
O12 C29 C30 . . 125.0(4) ?
O11 C29 C30 . . 111.8(4) ?
C29 C30 H30A . . 109.5 ?
C29 C30 H30B . . 109.5 ?
H30A C30 H30B . . 109.5 ?
C29 C30 H30C . . 109.5 ?
H30A C30 H30C . . 109.5 ?
H30B C30 H30C . . 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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C25 C1 C2 C3 . . . . 0.1(8) ?
C1 C2 C3 C4 . . . . -0.3(7) ?
C2 C3 C4 C26 . . . . 0.2(6) ?
C2 C3 C4 C5 . . . . -179.8(4) ?
C26 C4 C5 C6 . . . . 9.0(6) ?
C3 C4 C5 C6 . . . . -170.9(4) ?
C4 C5 C6 C7 . . . . 178.2(4) ?
C8 O1 C7 O10 . . . . -0.2(5) ?
C8 O1 C7 C6 . . . . 179.7(3) ?
C5 C6 C7 O10 . . . . 4.1(6) ?
C5 C6 C7 O1 . . . . -175.8(4) ?
C7 O1 C8 C22 . . . . 82.6(4) ?
C7 O1 C8 C9 . . . . -151.4(3) ?
O1 C8 C9 C28 . . . . -51.3(4) ?
C22 C8 C9 C28 . . . . 71.1(4) ?
O1 C8 C9 C10 . . . . 70.6(3) ?
C22 C8 C9 C10 . . . . -167.0(3) ?
O1 C8 C9 C13 . . . . -176.1(3) ?
C22 C8 C9 C13 . . . . -53.8(4) ?
C11 O2 C10 C16 . . . . -118.8(3) ?
C11 O2 C10 C9 . . . . 114.0(3) ?
C28 C9 C10 O2 . . . . 38.8(4) ?
C8 C9 C10 O2 . . . . -81.2(3) ?
C13 C9 C10 O2 . . . . 165.7(3) ?
C28 C9 C10 C16 . . . . -83.5(4) ?
C8 C9 C10 C16 . . . . 156.5(3) ?
C13 C9 C10 C16 . . . . 43.4(4) ?
C10 O2 C11 O3 . . . . -1.7(6) ?
C10 O2 C11 C12 . . . . 179.5(4) ?
C14 O4 C13 C17 . . . . 14.0(4) ?
C14 O4 C13 C20 . . . . 136.2(3) ?
C14 O4 C13 C9 . . . . -100.8(3) ?
C28 C9 C13 O4 . . . . 176.5(3) ?
C10 C9 C13 O4 . . . . 51.6(3) ?
C8 C9 C13 O4 . . . . -62.8(3) ?
C28 C9 C13 C17 . . . . 64.1(4) ?
C10 C9 C13 C17 . . . . -60.7(3) ?
C8 C9 C13 C17 . . . . -175.1(3) ?
C28 C9 C13 C20 . . . . -68.1(4) ?
C10 C9 C13 C20 . . . . 167.0(3) ?
C8 C9 C13 C20 . . . . 52.6(4) ?
C13 O4 C14 C15 . . . . 14.0(3) ?
C13 O4 C14 C19 . . . . 138.7(3) ?
C13 O4 C14 C18 . . . . -106.8(3) ?
O4 C14 C15 C16 . . . . 77.8(4) ?
C19 C14 C15 C16 . . . . -39.2(5) ?
C18 C14 C15 C16 . . . . -163.9(4) ?
O4 C14 C15 C17 . . . . -36.7(3) ?
C19 C14 C15 C17 . . . . -153.6(3) ?
C18 C14 C15 C17 . . . . 81.6(4) ?
C14 C15 C16 O5 . . . . 69.2(4) ?
C17 C15 C16 O5 . . . . -177.7(3) ?
C14 C15 C16 C10 . . . . -50.4(4) ?
C17 C15 C16 C10 . . . . 62.7(4) ?
O2 C10 C16 O5 . . . . 66.9(3) ?
C9 C10 C16 O5 . . . . -169.2(3) ?
O2 C10 C16 C15 . . . . -170.1(3) ?
C9 C10 C16 C15 . . . . -46.2(4) ?
C14 C15 C17 O6 . . . . -78.8(4) ?
C16 C15 C17 O6 . . . . 159.9(3) ?
C14 C15 C17 C13 . . . . 44.2(3) ?
C16 C15 C17 C13 . . . . -77.1(3) ?
O4 C13 C17 O6 . . . . 86.1(4) ?
C20 C13 C17 O6 . . . . -28.0(5) ?
C9 C13 C17 O6 . . . . -160.1(3) ?
O4 C13 C17 C15 . . . . -35.5(3) ?
C20 C13 C17 C15 . . . . -149.5(3) ?
C9 C13 C17 C15 . . . . 78.4(3) ?
O4 C13 C20 O7 . . . . -52.3(4) ?
C17 C13 C20 O7 . . . . 62.1(4) ?
C9 C13 C20 O7 . . . . -169.4(3) ?
O4 C13 C20 C27 . . . . -167.1(4) ?
C17 C13 C20 C27 . . . . -52.7(5) ?
C9 C13 C20 C27 . . . . 75.9(5) ?
O4 C13 C20 C21 . . . . 64.7(4) ?
C17 C13 C20 C21 . . . . 179.1(3) ?
C9 C13 C20 C21 . . . . -52.4(4) ?
O7 C20 C21 C22 . . . . 167.3(3) ?
C27 C20 C21 C22 . . . . -79.1(4) ?
C13 C20 C21 C22 . . . . 50.9(5) ?
C23 O8 C22 C21 . . . . 122.3(4) ?
C23 O8 C22 C8 . . . . -116.1(4) ?
C20 C21 C22 O8 . . . . 67.1(4) ?
C20 C21 C22 C8 . . . . -53.0(4) ?
O1 C8 C22 O8 . . . . 56.4(4) ?
C9 C8 C22 O8 . . . . -65.0(4) ?
O1 C8 C22 C21 . . . . 176.9(3) ?
C9 C8 C22 C21 . . . . 55.6(4) ?
C22 O8 C23 O9 . . . . -3.2(7) ?
C22 O8 C23 C24 . . . . 178.1(4) ?
C2 C1 C25 C26 . . . . 0.2(8) ?
C1 C25 C26 C4 . . . . -0.2(7) ?
C3 C4 C26 C25 . . . . 0.0(7) ?
C5 C4 C26 C25 . . . . -179.9(4) ?
C29 O11 C28 C9 . . . . -147.0(3) ?
C10 C9 C28 O11 . . . . 34.3(4) ?
C8 C9 C28 O11 . . . . 153.6(3) ?
C13 C9 C28 O11 . . . . -87.3(4) ?
C28 O11 C29 O12 . . . . -4.4(6) ?
C28 O11 C29 C30 . . . . 175.5(4) ?

