# 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 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. 
# 
#######################################################################

data_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1884023'
loop_
_audit_author_name
_audit_author_address
'Keiko Orisaku'
;kanagawa Univ.
Japan
;
_audit_update_record             
;
2018-12-10 deposited with the CCDC.	2021-06-10 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         'C33 H34 O5 S'
_chemical_formula_sum            'C33 H34 O5 S'
_chemical_formula_weight         542.66

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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                   13.5003(8)
_cell_length_b                   4.5570(3)
_cell_length_c                   23.5269(17)
_cell_angle_alpha                90
_cell_angle_beta                 102.166(7)
_cell_angle_gamma                90
_cell_volume                     1414.89(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    5806
_cell_measurement_theta_min      3.00
_cell_measurement_theta_max      31.34

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_F_000             576
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.166
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_absorpt_coefficient_mu    0.155
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.835
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 28.626
_diffrn_reflns_number            11368
_diffrn_reflns_av_unetI/netI     0.0664
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.583
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_point_group_measured_fraction_full 0.955
_reflns_number_total             6187
_reflns_number_gt                5028
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.715
_reflns_Friedel_fraction_max     0.911
_reflns_Friedel_fraction_full    0.917

_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       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    'SIR2002 (Burla, et al., 2003)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.2.5'
_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0852P)²+0.1752P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1697 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.15(6)
_chemical_absolute_configuration rmad

_refine_ls_number_reflns         6187
_refine_ls_number_parameters     353
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0783
_refine_ls_R_factor_gt           0.0590
_refine_ls_wR_factor_ref         0.1498
_refine_ls_wR_factor_gt          0.1393
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.001
_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
S1 S 0.30707(6) 0.3034(2) 0.65003(4) 0.0285(2) Uani 1 1 d . . . . .
O1 O 0.48123(17) 0.3964(5) 0.61982(11) 0.0230(6) Uani 1 1 d . . . . .
O2 O 0.43656(19) 0.6155(6) 0.76263(11) 0.0285(6) Uani 1 1 d . . . . .
O3 O 0.65211(19) 0.5679(6) 0.78026(11) 0.0293(6) Uani 1 1 d . . . . .
O4 O 0.72401(17) 0.7497(6) 0.67943(11) 0.0241(6) Uani 1 1 d . . . . .
O5 O 0.55313(19) 0.5025(6) 0.51457(11) 0.0278(6) Uani 1 1 d . . . . .
H5A H 0.5193 0.3501 0.5040 0.033 Uiso 1 1 calc R U . . .
C1 C 0.4233(2) 0.5131(9) 0.65937(16) 0.0231(8) Uani 1 1 d . . . . .
H1 H 0.4074 0.7245 0.6503 0.028 Uiso 1 1 calc R U . . .
C2 C 0.4850(3) 0.4827(9) 0.72102(16) 0.0249(8) Uani 1 1 d . . . . .
H2 H 0.4967 0.2700 0.7306 0.030 Uiso 1 1 calc R U . . .
C3 C 0.5873(3) 0.6368(9) 0.72587(16) 0.0237(8) Uani 1 1 d . . . . .
H3 H 0.5755 0.8535 0.7241 0.028 Uiso 1 1 calc R U . . .
C4 C 0.6409(2) 0.5514(8) 0.67736(16) 0.0216(7) Uani 1 1 d . . . . .
H4 H 0.6669 0.3459 0.6835 0.026 Uiso 1 1 calc R U . . .
C5 C 0.5684(2) 0.5746(8) 0.61889(16) 0.0211(7) Uani 1 1 d . . . . .
H5 H 0.5473 0.7835 0.6109 0.025 Uiso 1 1 calc R U . . .
C6 C 0.6145(3) 0.4578(9) 0.57050(16) 0.0238(8) Uani 1 1 d . . . . .
H6A H 0.6808 0.5546 0.5723 0.029 Uiso 1 1 calc R U . . .
H6B H 0.6271 0.2449 0.5765 0.029 Uiso 1 1 calc R U . . .
C7 C 0.2385(3) 0.4678(9) 0.58523(17) 0.0264(8) Uani 1 1 d . . . . .
C8 C 0.2614(3) 0.4026(9) 0.53144(18) 0.0299(9) Uani 1 1 d . . . . .
H8 H 0.3142 0.2686 0.5290 0.036 Uiso 1 1 calc R U . . .
C9 C 0.2066(3) 0.5341(10) 0.48187(19) 0.0329(9) Uani 1 1 d . . . . .
H9 H 0.2224 0.4912 0.4453 0.039 Uiso 1 1 calc R U . . .
C10 C 0.1289(3) 0.7281(9) 0.4849(2) 0.0349(10) Uani 1 1 d . . . . .
H10 H 0.0919 0.8196 0.4507 0.042 Uiso 1 1 calc R U . . .
C11 C 0.1055(3) 0.7877(11) 0.53860(18) 0.0356(9) Uani 1 1 d . . . . .
H11 H 0.0515 0.9179 0.5409 0.043 Uiso 1 1 calc R U . . .
C12 C 0.1599(3) 0.6593(10) 0.58818(19) 0.0317(9) Uani 1 1 d . . . . .
H12 H 0.1438 0.7019 0.6247 0.038 Uiso 1 1 calc R U . . .
C13 C 0.3886(4) 0.4081(13) 0.7951(2) 0.0525(14) Uani 1 1 d . . . . .
H13A H 0.4332 0.2365 0.8067 0.063 Uiso 1 1 calc R U . . .
H13B H 0.3238 0.3382 0.7709 0.063 Uiso 1 1 calc R U . . .
C14 C 0.3697(3) 0.5631(11) 0.84803(19) 0.0388(11) Uani 1 1 d . . . . .
C15 C 0.2835(4) 0.7287(13) 0.8456(2) 0.0533(14) Uani 1 1 d . . . . .
H15 H 0.2359 0.7506 0.8099 0.064 Uiso 1 1 calc R U . . .
C16 C 0.2665(4) 0.8644(15) 0.8961(3) 0.0636(16) Uani 1 1 d . . . . .
H16 H 0.2077 0.9810 0.8948 0.076 Uiso 1 1 calc R U . . .
C17 C 0.3348(5) 0.8277(18) 0.9469(2) 0.0704(17) Uani 1 1 d . . . . .
H17 H 0.3229 0.9178 0.9813 0.084 Uiso 1 1 calc R U . . .
C18 C 0.4186(6) 0.6669(18) 0.9496(3) 0.084(2) Uani 1 1 d . . . . .
H18 H 0.4658 0.6451 0.9854 0.101 Uiso 1 1 calc R U . . .
C19 C 0.4361(4) 0.5345(16) 0.9007(2) 0.0630(16) Uani 1 1 d . . . . .
H19 H 0.4955 0.4198 0.9030 0.076 Uiso 1 1 calc R U . . .
C20 C 0.6610(3) 0.7942(12) 0.82260(16) 0.0370(9) Uani 1 1 d . . . . .
H20A H 0.5951 0.8242 0.8338 0.044 Uiso 1 1 calc R U . . .
H20B H 0.6805 0.9804 0.8063 0.044 Uiso 1 1 calc R U . . .
C21 C 0.7403(3) 0.7086(10) 0.87521(18) 0.0339(10) Uani 1 1 d . . . . .
C22 C 0.7397(4) 0.8420(13) 0.92835(19) 0.0483(12) Uani 1 1 d . . . . .
H22 H 0.6873 0.9760 0.9316 0.058 Uiso 1 1 calc R U . . .
C23 C 0.8153(4) 0.7802(15) 0.97661(19) 0.0551(13) Uani 1 1 d . . . . .
H23 H 0.8153 0.8761 1.0125 0.066 Uiso 1 1 calc R U . . .
C24 C 0.8899(4) 0.5819(13) 0.9730(2) 0.0520(14) Uani 1 1 d . . . . .
H24 H 0.9406 0.5368 1.0064 0.062 Uiso 1 1 calc R U . . .
C25 C 0.8911(4) 0.4478(14) 0.9205(2) 0.0513(13) Uani 1 1 d . . . . .
H25 H 0.9431 0.3117 0.9176 0.062 Uiso 1 1 calc R U . . .
C26 C 0.8162(3) 0.5125(11) 0.87205(18) 0.0379(10) Uani 1 1 d . . . . .
H26 H 0.8174 0.4195 0.8361 0.045 Uiso 1 1 calc R U . . .
C27 C 0.8204(3) 0.6069(10) 0.6929(2) 0.0415(11) Uani 1 1 d . . . . .
H27A H 0.8304 0.4907 0.6590 0.050 Uiso 1 1 calc R U . . .
H27B H 0.8228 0.4710 0.7260 0.050 Uiso 1 1 calc R U . . .
C28 C 0.9034(2) 0.8313(9) 0.70832(17) 0.0268(8) Uani 1 1 d . . . . .
C29 C 0.9289(3) 0.9438(11) 0.7639(2) 0.0402(11) Uani 1 1 d . . . . .
H29 H 0.8923 0.8843 0.7923 0.048 Uiso 1 1 calc R U . . .
C30 C 1.0073(4) 1.1425(12) 0.7785(2) 0.0515(13) Uani 1 1 d . . . . .
H30 H 1.0247 1.2191 0.8169 0.062 Uiso 1 1 calc R U . . .
C31 C 1.0610(3) 1.2307(11) 0.7370(3) 0.0514(14) Uani 1 1 d . . . . .
H31 H 1.1151 1.3670 0.7470 0.062 Uiso 1 1 calc R U . . .
C32 C 1.0354(3) 1.1202(11) 0.6820(2) 0.0449(12) Uani 1 1 d . . . . .
H32 H 1.0715 1.1815 0.6535 0.054 Uiso 1 1 calc R U . . .
C33 C 0.9574(3) 0.9200(10) 0.66733(19) 0.0331(9) Uani 1 1 d . . . . .
H33 H 0.9408 0.8427 0.6290 0.040 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
S1 C7 1.774(4) . ?
S1 C1 1.811(4) . ?
O1 C5 1.433(4) . ?
O1 C1 1.438(4) . ?
O2 C2 1.422(4) . ?
O2 C13 1.451(6) . ?
O3 C20 1.421(5) . ?
O3 C3 1.425(4) . ?
O4 C27 1.430(4) . ?
O4 C4 1.434(4) . ?
O5 C6 1.414(4) . ?
O5 H5A 0.8400 . ?
C1 C2 1.519(5) . ?
C1 H1 1.0000 . ?
C2 C3 1.531(5) . ?
C2 H2 1.0000 . ?
C3 C4 1.525(5) . ?
C3 H3 1.0000 . ?
C4 C5 1.515(5) . ?
C4 H4 1.0000 . ?
C5 C6 1.506(5) . ?
C5 H5 1.0000 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C12 1.387(5) . ?
C7 C8 1.396(6) . ?
C8 C9 1.379(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.385(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.392(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.372(6) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.499(7) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C19 1.373(7) . ?
C14 C15 1.377(7) . ?
C15 C16 1.401(8) . ?
C15 H15 0.9500 . ?
C16 C17 1.358(8) . ?
C16 H16 0.9500 . ?
C17 C18 1.338(9) . ?
C17 H17 0.9500 . ?
C18 C19 1.363(8) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.507(6) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C26 1.373(6) . ?
C21 C22 1.392(6) . ?
C22 C23 1.386(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.369(8) . ?
C23 H23 0.9500 . ?
C24 C25 1.381(8) . ?
C24 H24 0.9500 . ?
C25 C26 1.386(6) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.504(6) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.379(6) . ?
C28 C33 1.386(6) . ?
C29 C30 1.380(7) . ?
C29 H29 0.9500 . ?
C30 C31 1.391(8) . ?
C30 H30 0.9500 . ?
C31 C32 1.364(7) . ?
C31 H31 0.9500 . ?
C32 C33 1.380(6) . ?
C32 H32 0.9500 . ?
C33 H33 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
C7 S1 C1 99.40(17) . . ?
C5 O1 C1 111.1(3) . . ?
C2 O2 C13 114.0(3) . . ?
C20 O3 C3 114.5(3) . . ?
C27 O4 C4 113.0(3) . . ?
C6 O5 H5A 109.5 . . ?
O1 C1 C2 108.7(3) . . ?
O1 C1 S1 107.6(2) . . ?
C2 C1 S1 110.8(3) . . ?
O1 C1 H1 109.9 . . ?
C2 C1 H1 109.9 . . ?
S1 C1 H1 109.9 . . ?
O2 C2 C1 112.3(3) . . ?
O2 C2 C3 107.0(3) . . ?
C1 C2 C3 109.5(3) . . ?
O2 C2 H2 109.3 . . ?
C1 C2 H2 109.3 . . ?
C3 C2 H2 109.3 . . ?
O3 C3 C4 108.5(3) . . ?
O3 C3 C2 109.8(3) . . ?
C4 C3 C2 112.9(3) . . ?
O3 C3 H3 108.5 . . ?
C4 C3 H3 108.5 . . ?
C2 C3 H3 108.5 . . ?
O4 C4 C5 109.8(3) . . ?
O4 C4 C3 107.8(3) . . ?
C5 C4 C3 110.1(3) . . ?
O4 C4 H4 109.7 . . ?
C5 C4 H4 109.7 . . ?
C3 C4 H4 109.7 . . ?
O1 C5 C6 106.4(3) . . ?
O1 C5 C4 108.8(3) . . ?
C6 C5 C4 111.7(3) . . ?
O1 C5 H5 109.9 . . ?
C6 C5 H5 109.9 . . ?
C4 C5 H5 109.9 . . ?
O5 C6 C5 113.4(3) . . ?
O5 C6 H6A 108.9 . . ?
C5 C6 H6A 108.9 . . ?
O5 C6 H6B 108.9 . . ?
C5 C6 H6B 108.9 . . ?
H6A C6 H6B 107.7 . . ?
C12 C7 C8 119.8(4) . . ?
C12 C7 S1 119.3(3) . . ?
C8 C7 S1 120.9(3) . . ?
C9 C8 C7 119.5(4) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C8 C9 C10 120.7(4) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C9 C10 C11 119.4(4) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 H10 120.3 . . ?
C12 C11 C10 120.3(4) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C11 C12 C7 120.3(4) . . ?
C11 C12 H12 119.9 . . ?
C7 C12 H12 119.9 . . ?
O2 C13 C14 107.6(4) . . ?
O2 C13 H13A 110.2 . . ?
C14 C13 H13A 110.2 . . ?
O2 C13 H13B 110.2 . . ?
C14 C13 H13B 110.2 . . ?
H13A C13 H13B 108.5 . . ?
C19 C14 C15 118.3(5) . . ?
C19 C14 C13 120.7(5) . . ?
C15 C14 C13 120.9(5) . . ?
C14 C15 C16 119.7(5) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
C17 C16 C15 119.3(5) . . ?
C17 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
C18 C17 C16 121.2(6) . . ?
C18 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
C17 C18 C19 119.9(6) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C18 C19 C14 121.5(6) . . ?
C18 C19 H19 119.2 . . ?
C14 C19 H19 119.2 . . ?
O3 C20 C21 109.2(4) . . ?
O3 C20 H20A 109.8 . . ?
C21 C20 H20A 109.8 . . ?
O3 C20 H20B 109.8 . . ?
C21 C20 H20B 109.8 . . ?
H20A C20 H20B 108.3 . . ?
C26 C21 C22 118.6(4) . . ?
C26 C21 C20 122.2(4) . . ?
C22 C21 C20 119.1(4) . . ?
C23 C22 C21 120.3(5) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C24 C23 C22 120.5(5) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C23 C24 C25 119.7(5) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
C24 C25 C26 119.8(5) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C21 C26 C25 121.1(4) . . ?
C21 C26 H26 119.4 . . ?
C25 C26 H26 119.4 . . ?
O4 C27 C28 109.9(3) . . ?
O4 C27 H27A 109.7 . . ?
C28 C27 H27A 109.7 . . ?
O4 C27 H27B 109.7 . . ?
C28 C27 H27B 109.7 . . ?
H27A C27 H27B 108.2 . . ?
C29 C28 C33 119.2(4) . . ?
C29 C28 C27 120.4(4) . . ?
C33 C28 C27 120.3(4) . . ?
C28 C29 C30 120.4(4) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
C29 C30 C31 120.0(5) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
C32 C31 C30 119.6(4) . . ?
C32 C31 H31 120.2 . . ?
C30 C31 H31 120.2 . . ?
C31 C32 C33 120.6(4) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 H32 119.7 . . ?
C32 C33 C28 120.3(4) . . ?
C32 C33 H33 119.9 . . ?
C28 C33 H33 119.9 . . ?

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
C5 O1 C1 C2 -67.7(4) . . . . ?
C5 O1 C1 S1 172.4(2) . . . . ?
C7 S1 C1 O1 -78.2(3) . . . . ?
C7 S1 C1 C2 163.2(3) . . . . ?
C13 O2 C2 C1 103.1(4) . . . . ?
C13 O2 C2 C3 -136.7(4) . . . . ?
O1 C1 C2 O2 175.1(3) . . . . ?
S1 C1 C2 O2 -66.9(3) . . . . ?
O1 C1 C2 C3 56.4(4) . . . . ?
S1 C1 C2 C3 174.4(2) . . . . ?
C20 O3 C3 C4 133.6(3) . . . . ?
C20 O3 C3 C2 -102.5(4) . . . . ?
O2 C2 C3 O3 67.9(4) . . . . ?
C1 C2 C3 O3 -170.2(3) . . . . ?
O2 C2 C3 C4 -170.9(3) . . . . ?
C1 C2 C3 C4 -49.0(4) . . . . ?
C27 O4 C4 C5 -124.1(4) . . . . ?
C27 O4 C4 C3 116.0(4) . . . . ?
O3 C3 C4 O4 -69.5(4) . . . . ?
C2 C3 C4 O4 168.5(3) . . . . ?
O3 C3 C4 C5 170.8(3) . . . . ?
C2 C3 C4 C5 48.8(4) . . . . ?
C1 O1 C5 C6 -172.2(3) . . . . ?
C1 O1 C5 C4 67.2(3) . . . . ?
O4 C4 C5 O1 -174.4(3) . . . . ?
C3 C4 C5 O1 -55.9(4) . . . . ?
O4 C4 C5 C6 68.3(4) . . . . ?
C3 C4 C5 C6 -173.2(3) . . . . ?
O1 C5 C6 O5 67.4(4) . . . . ?
C4 C5 C6 O5 -174.0(3) . . . . ?
C1 S1 C7 C12 -105.8(3) . . . . ?
C1 S1 C7 C8 75.4(3) . . . . ?
C12 C7 C8 C9 1.2(6) . . . . ?
S1 C7 C8 C9 180.0(3) . . . . ?
C7 C8 C9 C10 -0.5(6) . . . . ?
C8 C9 C10 C11 -0.7(6) . . . . ?
C9 C10 C11 C12 1.1(6) . . . . ?
C10 C11 C12 C7 -0.3(6) . . . . ?
C8 C7 C12 C11 -0.8(6) . . . . ?
S1 C7 C12 C11 -179.6(3) . . . . ?
C2 O2 C13 C14 162.9(4) . . . . ?
O2 C13 C14 C19 -97.2(6) . . . . ?
O2 C13 C14 C15 85.3(6) . . . . ?
C19 C14 C15 C16 0.6(8) . . . . ?
C13 C14 C15 C16 178.2(5) . . . . ?
C14 C15 C16 C17 -0.8(9) . . . . ?
C15 C16 C17 C18 0.7(11) . . . . ?
C16 C17 C18 C19 -0.6(12) . . . . ?
C17 C18 C19 C14 0.4(12) . . . . ?
C15 C14 C19 C18 -0.5(10) . . . . ?
C13 C14 C19 C18 -178.0(6) . . . . ?
C3 O3 C20 C21 -173.5(3) . . . . ?
O3 C20 C21 C26 23.8(6) . . . . ?
O3 C20 C21 C22 -159.2(4) . . . . ?
C26 C21 C22 C23 1.0(7) . . . . ?
C20 C21 C22 C23 -176.2(5) . . . . ?
C21 C22 C23 C24 -1.7(8) . . . . ?
C22 C23 C24 C25 1.5(9) . . . . ?
C23 C24 C25 C26 -0.7(8) . . . . ?
C22 C21 C26 C25 -0.2(7) . . . . ?
C20 C21 C26 C25 176.9(5) . . . . ?
C24 C25 C26 C21 0.0(8) . . . . ?
C4 O4 C27 C28 -166.6(3) . . . . ?
O4 C27 C28 C29 83.1(5) . . . . ?
O4 C27 C28 C33 -99.1(5) . . . . ?
C33 C28 C29 C30 0.0(6) . . . . ?
C27 C28 C29 C30 177.8(4) . . . . ?
C28 C29 C30 C31 0.1(7) . . . . ?
C29 C30 C31 C32 0.2(7) . . . . ?
C30 C31 C32 C33 -0.6(7) . . . . ?
C31 C32 C33 C28 0.7(7) . . . . ?
C29 C28 C33 C32 -0.4(6) . . . . ?
C27 C28 C33 C32 -178.3(4) . . . . ?

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
O5 H5A O5 0.84 1.86 2.703(3) 176.2 2_646

_refine_diff_density_max         0.469
_refine_diff_density_min         -0.312
_refine_diff_density_rms         0.058

