# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_b
_database_code_depnum_ccdc_archive 'CCDC 1536596'
_audit_update_record             
;
2017-03-08 deposited with the CCDC.
2017-04-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H25 N O5 S2'
_chemical_formula_weight         483.58

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
N N 0.0061 0.0033 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   9.1949(13)
_cell_length_b                   10.8105(16)
_cell_length_c                   13.5437(19)
_cell_angle_alpha                100.222(3)
_cell_angle_beta                 97.215(3)
_cell_angle_gamma                111.349(3)
_cell_volume                     1207.1(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    8450
_cell_measurement_theta_min      2.283
_cell_measurement_theta_max      29.283

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_F_000             508
_exptl_transmission_factor_min   0.6525
_exptl_transmission_factor_max   0.7460
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.210
_exptl_absorpt_coefficient_mu    0.257
_shelx_estimated_absorpt_T_min   0.939
_shelx_estimated_absorpt_T_max   0.948
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.938
_exptl_absorpt_correction_T_max  0.947
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6872
_diffrn_reflns_av_unetI/netI     0.0401
_diffrn_reflns_av_R_equivalents  0.0236
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.084
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             4432
_reflns_number_gt                3780
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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 SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/6 (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)+(0.1303P)²+0.3509P] 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_number_reflns         4432
_refine_ls_number_parameters     301
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0498
_refine_ls_wR_factor_ref         0.1835
_refine_ls_wR_factor_gt          0.1583
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.036
_refine_ls_shift/su_mean         0.001

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 0.74426(7) 0.19683(7) 0.43122(4) 0.0441(2) Uani 1 1 d . . . . .
S2 S 0.54330(7) 0.30096(6) 0.10815(4) 0.0400(2) Uani 1 1 d . . . . .
O1 O 0.7653(2) 0.3261(2) 0.41165(16) 0.0593(5) Uani 1 1 d . . . . .
O2 O 0.7510(2) 0.0925(2) 0.35421(14) 0.0642(6) Uani 1 1 d . . . . .
O3 O 0.57130(19) 0.12821(17) 0.45395(12) 0.0425(4) Uani 1 1 d . . . . .
N1 N 0.5122(2) 0.3804(2) 0.21412(15) 0.0411(5) Uani 1 1 d . . . . .
H1A H 0.5914 0.4345 0.2628 0.049 Uiso 1 1 calc R U . . .
O4 O 0.7116(2) 0.3346(2) 0.12788(14) 0.0533(5) Uani 1 1 d . . . . .
O5 O 0.4714(2) 0.3356(2) 0.02392(14) 0.0552(5) Uani 1 1 d . . . . .
C1 C 0.8925(4) 0.1031(3) 0.5671(2) 0.0605(8) Uani 1 1 d . . . . .
H1 H 0.8337 0.0166 0.5240 0.073 Uiso 1 1 calc R U . . .
C2 C 0.9977(4) 0.1196(3) 0.6540(3) 0.0703(9) Uani 1 1 d . . . . .
H2 H 1.0118 0.0435 0.6689 0.084 Uiso 1 1 calc R U . . .
C3 C 1.0848(3) 0.2481(3) 0.7211(2) 0.0579(7) Uani 1 1 d . . . . .
C4 C 1.2022(5) 0.2630(5) 0.8151(3) 0.0944(13) Uani 1 1 d . . . . .
H4A H 1.2834 0.3543 0.8345 0.142 Uiso 1 1 calc R U . . .
H4B H 1.2505 0.1985 0.8005 0.142 Uiso 1 1 calc R U . . .
H4C H 1.1476 0.2458 0.8703 0.142 Uiso 1 1 calc R U . . .
C5 C 1.0627(3) 0.3586(3) 0.6971(2) 0.0560(7) Uani 1 1 d . . . . .
H5 H 1.1193 0.4446 0.7413 0.067 Uiso 1 1 calc R U . . .
C6 C 0.9593(3) 0.3465(3) 0.6095(2) 0.0471(6) Uani 1 1 d . . . . .
H6 H 0.9462 0.4230 0.5945 0.057 Uiso 1 1 calc R U . . .
C7 C 0.8751(3) 0.2178(3) 0.54422(18) 0.0415(5) Uani 1 1 d . . . . .
C8 C 0.5121(3) 0.2102(3) 0.51899(19) 0.0428(5) Uani 1 1 d . . . . .
C9 C 0.5433(4) 0.2177(4) 0.6177(2) 0.0669(8) Uani 1 1 d . . . . .
H9A H 0.6014 0.1710 0.6424 0.080 Uiso 1 1 calc R U . . .
H9B H 0.5072 0.2697 0.6628 0.080 Uiso 1 1 calc R U . . .
C10 C 0.4146(3) 0.2685(2) 0.46484(18) 0.0403(5) Uani 1 1 d . . . . .
C11 C 0.3561(4) 0.3586(3) 0.5328(2) 0.0602(7) Uani 1 1 d . . . . .
H11A H 0.3185 0.4107 0.4936 0.090 Uiso 1 1 calc R U . . .
H11B H 0.4421 0.4197 0.5884 0.090 Uiso 1 1 calc R U . . .
H11C H 0.2706 0.3027 0.5598 0.090 Uiso 1 1 calc R U . . .
C12 C 0.3829(3) 0.2408(2) 0.36227(18) 0.0406(5) Uani 1 1 d . . . . .
H12 H 0.4250 0.1833 0.3285 0.049 Uiso 1 1 calc R U . . .
C13 C 0.2881(3) 0.2922(2) 0.29744(18) 0.0384(5) Uani 1 1 d . . . . .
C14 C 0.1314(3) 0.2748(3) 0.3069(2) 0.0530(7) Uani 1 1 d . . . . .
H14 H 0.0873 0.2329 0.3566 0.064 Uiso 1 1 calc R U . . .
C15 C 0.0432(3) 0.3194(3) 0.2432(3) 0.0590(7) Uani 1 1 d . . . . .
H15 H -0.0611 0.3052 0.2488 0.071 Uiso 1 1 calc R U . . .
C16 C 0.1078(4) 0.3845(3) 0.1715(3) 0.0604(8) Uani 1 1 d . . . . .
H16 H 0.0472 0.4142 0.1288 0.073 Uiso 1 1 calc R U . . .
C17 C 0.2632(3) 0.4062(3) 0.1623(2) 0.0495(6) Uani 1 1 d . . . . .
H17 H 0.3079 0.4529 0.1150 0.059 Uiso 1 1 calc R U . . .
C18 C 0.3515(3) 0.3581(2) 0.22398(18) 0.0379(5) Uani 1 1 d . . . . .
C19 C 0.4410(3) 0.1260(2) 0.09862(17) 0.0389(5) Uani 1 1 d . . . . .
C20 C 0.2795(3) 0.0617(3) 0.0549(2) 0.0548(7) Uani 1 1 d . . . . .
H20 H 0.2264 0.1093 0.0259 0.066 Uiso 1 1 calc R U . . .
C21 C 0.1988(4) -0.0731(3) 0.0548(3) 0.0632(8) Uani 1 1 d . . . . .
H21 H 0.0907 -0.1166 0.0248 0.076 Uiso 1 1 calc R U . . .
C22 C 0.2753(4) -0.1457(3) 0.0986(2) 0.0557(7) Uani 1 1 d . . . . .
C23 C 0.1861(5) -0.2935(3) 0.0990(3) 0.0794(11) Uani 1 1 d . . . . .
H23A H 0.2384 -0.3478 0.0680 0.119 Uiso 1 1 calc R U . . .
H23B H 0.0786 -0.3254 0.0609 0.119 Uiso 1 1 calc R U . . .
H23C H 0.1844 -0.3014 0.1684 0.119 Uiso 1 1 calc R U . . .
C24 C 0.4366(4) -0.0804(3) 0.1403(2) 0.0554(7) Uani 1 1 d . . . . .
H24 H 0.4900 -0.1284 0.1685 0.066 Uiso 1 1 calc R U . . .
C25 C 0.5201(3) 0.0549(3) 0.14094(19) 0.0481(6) Uani 1 1 d . . . . .
H25 H 0.6288 0.0978 0.1696 0.058 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 O1 1.417(2) . ?
S1 O2 1.419(2) . ?
S1 O3 1.5872(17) . ?
S1 C7 1.749(2) . ?
S2 O5 1.4216(18) . ?
S2 O4 1.4316(18) . ?
S2 N1 1.650(2) . ?
S2 C19 1.752(2) . ?
O3 C8 1.432(3) . ?
N1 C18 1.436(3) . ?
N1 H1A 0.8600 . ?
C1 C2 1.367(4) . ?
C1 C7 1.388(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.398(5) . ?
C2 H2 0.9300 . ?
C3 C5 1.368(4) . ?
C3 C4 1.506(4) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 C6 1.378(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.387(4) . ?
C6 H6 0.9300 . ?
C8 C9 1.313(4) . ?
C8 C10 1.466(3) . ?
C9 H9A 0.9300 . ?
C9 H9B 0.9300 . ?
C10 C12 1.338(3) . ?
C10 C11 1.508(3) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.474(3) . ?
C12 H12 0.9300 . ?
C13 C18 1.390(3) . ?
C13 C14 1.409(3) . ?
C14 C15 1.375(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.368(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.387(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.385(3) . ?
C17 H17 0.9300 . ?
C19 C25 1.381(3) . ?
C19 C20 1.386(3) . ?
C20 C21 1.373(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.387(4) . ?
C21 H21 0.9300 . ?
C22 C24 1.379(4) . ?
C22 C23 1.509(4) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C25 1.380(4) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?

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
O1 S1 O2 120.05(13) . . ?
O1 S1 O3 109.09(10) . . ?
O2 S1 O3 102.97(11) . . ?
O1 S1 C7 110.07(12) . . ?
O2 S1 C7 108.69(12) . . ?
O3 S1 C7 104.74(10) . . ?
O5 S2 O4 119.91(12) . . ?
O5 S2 N1 107.99(11) . . ?
O4 S2 N1 104.58(10) . . ?
O5 S2 C19 108.40(11) . . ?
O4 S2 C19 109.42(11) . . ?
N1 S2 C19 105.61(10) . . ?
C8 O3 S1 119.23(14) . . ?
C18 N1 S2 119.20(15) . . ?
C18 N1 H1A 120.4 . . ?
S2 N1 H1A 120.4 . . ?
C2 C1 C7 118.7(3) . . ?
C2 C1 H1 120.6 . . ?
C7 C1 H1 120.6 . . ?
C1 C2 C3 121.7(3) . . ?
C1 C2 H2 119.2 . . ?
C3 C2 H2 119.2 . . ?
C5 C3 C2 118.1(2) . . ?
C5 C3 C4 121.7(3) . . ?
C2 C3 C4 120.3(3) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 C6 122.0(3) . . ?
C3 C5 H5 119.0 . . ?
C6 C5 H5 119.0 . . ?
C5 C6 C7 118.6(2) . . ?
C5 C6 H6 120.7 . . ?
C7 C6 H6 120.7 . . ?
C1 C7 C6 120.9(2) . . ?
C1 C7 S1 118.6(2) . . ?
C6 C7 S1 120.50(19) . . ?
C9 C8 O3 117.0(3) . . ?
C9 C8 C10 128.1(3) . . ?
O3 C8 C10 114.8(2) . . ?
C8 C9 H9A 120.0 . . ?
C8 C9 H9B 120.0 . . ?
H9A C9 H9B 120.0 . . ?
C12 C10 C8 120.4(2) . . ?
C12 C10 C11 124.4(2) . . ?
C8 C10 C11 115.2(2) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 C13 126.6(2) . . ?
C10 C12 H12 116.7 . . ?
C13 C12 H12 116.7 . . ?
C18 C13 C14 118.2(2) . . ?
C18 C13 C12 120.3(2) . . ?
C14 C13 C12 121.5(2) . . ?
C15 C14 C13 120.4(3) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C16 C15 C14 120.5(2) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C15 C16 C17 120.3(2) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C18 C17 C16 119.7(3) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C17 C18 C13 120.8(2) . . ?
C17 C18 N1 119.6(2) . . ?
C13 C18 N1 119.6(2) . . ?
C25 C19 C20 120.3(2) . . ?
C25 C19 S2 119.41(19) . . ?
C20 C19 S2 120.14(19) . . ?
C21 C20 C19 119.3(3) . . ?
C21 C20 H20 120.3 . . ?
C19 C20 H20 120.3 . . ?
C20 C21 C22 121.3(3) . . ?
C20 C21 H21 119.3 . . ?
C22 C21 H21 119.3 . . ?
C24 C22 C21 118.4(3) . . ?
C24 C22 C23 120.3(3) . . ?
C21 C22 C23 121.2(3) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 C22 121.2(3) . . ?
C25 C24 H24 119.4 . . ?
C22 C24 H24 119.4 . . ?
C24 C25 C19 119.4(3) . . ?
C24 C25 H25 120.3 . . ?
C19 C25 H25 120.3 . . ?

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
O1 S1 O3 C8 -43.11(19) . . . . ?
O2 S1 O3 C8 -171.68(17) . . . . ?
C7 S1 O3 C8 74.71(18) . . . . ?
O5 S2 N1 C18 56.8(2) . . . . ?
O4 S2 N1 C18 -174.39(18) . . . . ?
C19 S2 N1 C18 -59.0(2) . . . . ?
C7 C1 C2 C3 1.5(5) . . . . ?
C1 C2 C3 C5 -0.4(5) . . . . ?
C1 C2 C3 C4 -178.8(3) . . . . ?
C2 C3 C5 C6 -0.5(4) . . . . ?
C4 C3 C5 C6 177.9(3) . . . . ?
C3 C5 C6 C7 0.2(4) . . . . ?
C2 C1 C7 C6 -1.8(5) . . . . ?
C2 C1 C7 S1 178.4(3) . . . . ?
C5 C6 C7 C1 1.0(4) . . . . ?
C5 C6 C7 S1 -179.2(2) . . . . ?
O1 S1 C7 C1 -168.9(2) . . . . ?
O2 S1 C7 C1 -35.6(3) . . . . ?
O3 S1 C7 C1 73.9(2) . . . . ?
O1 S1 C7 C6 11.2(3) . . . . ?
O2 S1 C7 C6 144.5(2) . . . . ?
O3 S1 C7 C6 -106.0(2) . . . . ?
S1 O3 C8 C9 -89.5(3) . . . . ?
S1 O3 C8 C10 94.2(2) . . . . ?
C9 C8 C10 C12 -173.9(3) . . . . ?
O3 C8 C10 C12 1.9(3) . . . . ?
C9 C8 C10 C11 6.0(4) . . . . ?
O3 C8 C10 C11 -178.1(2) . . . . ?
C8 C10 C12 C13 -179.6(2) . . . . ?
C11 C10 C12 C13 0.4(4) . . . . ?
C10 C12 C13 C18 126.4(3) . . . . ?
C10 C12 C13 C14 -54.4(4) . . . . ?
C18 C13 C14 C15 1.5(4) . . . . ?
C12 C13 C14 C15 -177.7(3) . . . . ?
C13 C14 C15 C16 -1.7(5) . . . . ?
C14 C15 C16 C17 0.0(5) . . . . ?
C15 C16 C17 C18 1.9(4) . . . . ?
C16 C17 C18 C13 -2.2(4) . . . . ?
C16 C17 C18 N1 179.8(2) . . . . ?
C14 C13 C18 C17 0.5(4) . . . . ?
C12 C13 C18 C17 179.7(2) . . . . ?
C14 C13 C18 N1 178.5(2) . . . . ?
C12 C13 C18 N1 -2.3(3) . . . . ?
S2 N1 C18 C17 -67.9(3) . . . . ?
S2 N1 C18 C13 114.0(2) . . . . ?
O5 S2 C19 C25 152.9(2) . . . . ?
O4 S2 C19 C25 20.5(2) . . . . ?
N1 S2 C19 C25 -91.6(2) . . . . ?
O5 S2 C19 C20 -31.3(2) . . . . ?
O4 S2 C19 C20 -163.7(2) . . . . ?
N1 S2 C19 C20 84.2(2) . . . . ?
C25 C19 C20 C21 0.5(4) . . . . ?
S2 C19 C20 C21 -175.3(2) . . . . ?
C19 C20 C21 C22 0.7(5) . . . . ?
C20 C21 C22 C24 -1.7(4) . . . . ?
C20 C21 C22 C23 179.6(3) . . . . ?
C21 C22 C24 C25 1.5(4) . . . . ?
C23 C22 C24 C25 -179.8(2) . . . . ?
C22 C24 C25 C19 -0.3(4) . . . . ?
C20 C19 C25 C24 -0.7(4) . . . . ?
S2 C19 C25 C24 175.13(19) . . . . ?

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
C25 H25 O2 0.93 2.63 3.229(3) 122.9 .
C17 H17 O5 0.93 2.59 3.036(3) 110.3 .
C25 H25 O2 0.93 2.63 3.229(3) 122.9 .
C17 H17 O5 0.93 2.59 3.036(3) 110.3 .
C25 H25 O2 0.93 2.63 3.229(3) 122.9 .
C17 H17 O5 0.93 2.59 3.036(3) 110.3 .
C25 H25 O2 0.93 2.63 3.229(3) 122.9 .
C17 H17 O5 0.93 2.59 3.036(3) 110.3 .
C25 H25 O2 0.93 2.63 3.229(3) 122.9 .
C17 H17 O5 0.93 2.59 3.036(3) 110.3 .
C25 H25 O2 0.93 2.63 3.229(3) 122.9 .
C17 H17 O5 0.93 2.59 3.036(3) 110.3 .
C25 H25 O2 0.93 2.63 3.229(3) 122.9 .
C17 H17 O5 0.93 2.59 3.036(3) 110.3 .
C25 H25 O2 0.93 2.63 3.229(3) 122.9 .
C17 H17 O5 0.93 2.59 3.036(3) 110.3 .
C25 H25 O2 0.93 2.63 3.229(3) 122.9 .
C17 H17 O5 0.93 2.59 3.036(3) 110.3 .
C25 H25 O2 0.93 2.63 3.229(3) 122.9 .
C17 H17 O5 0.93 2.59 3.036(3) 110.3 .
C25 H25 O2 0.93 2.63 3.229(3) 122.9 .
C17 H17 O5 0.93 2.59 3.036(3) 110.3 .
C17 H17 O5 0.93 2.59 3.036(3) 110.3 .
C25 H25 O2 0.93 2.63 3.229(3) 122.9 .
C17 H17 O5 0.93 2.59 3.036(3) 110.3 .
C25 H25 O2 0.93 2.63 3.229(3) 122.9 .
C17 H17 O5 0.93 2.59 3.036(3) 110.3 .
C25 H25 O2 0.93 2.63 3.229(3) 122.9 .
C17 H17 O5 0.93 2.59 3.036(3) 110.3 .
C25 H25 O2 0.93 2.63 3.229(3) 122.9 .
C17 H17 O5 0.93 2.59 3.036(3) 110.3 .
C25 H25 O2 0.93 2.63 3.229(3) 122.9 .
C17 H17 O5 0.93 2.59 3.036(3) 110.3 .
C25 H25 O2 0.93 2.63 3.229(3) 122.9 .
C17 H17 O5 0.93 2.59 3.036(3) 110.3 .
C25 H25 O2 0.93 2.63 3.229(3) 122.9 .
C17 H17 O5 0.93 2.59 3.036(3) 110.3 .
C25 H25 O2 0.93 2.63 3.229(3) 122.9 .
C17 H17 O5 0.93 2.59 3.036(3) 110.3 .
C25 H25 O2 0.93 2.63 3.229(3) 122.9 .
C17 H17 O5 0.93 2.59 3.036(3) 110.3 .
C25 H25 O2 0.93 2.63 3.229(3) 122.9 .

_refine_diff_density_max         0.609
_refine_diff_density_min         -0.471
_refine_diff_density_rms         0.075

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1536595'
_audit_update_record             
;
2017-03-08 deposited with the CCDC.
2017-04-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H20 O5 S'
_chemical_formula_weight         372.42

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           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.141(2)
_cell_length_b                   17.015(4)
_cell_length_c                   14.611(2)
_cell_angle_alpha                90
_cell_angle_beta                 132.351(8)
_cell_angle_gamma                90
_cell_volume                     1863.2(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6288
_cell_measurement_theta_min      2.235
_cell_measurement_theta_max      29.822

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_F_000             784
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.201
_shelx_estimated_absorpt_T_min   0.951
_shelx_estimated_absorpt_T_max   0.970
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.953
_exptl_absorpt_correction_T_max  0.971
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9872
_diffrn_reflns_av_unetI/netI     0.0486
_diffrn_reflns_av_R_equivalents  0.0561
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.234
_diffrn_reflns_theta_max         24.993
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.967
_reflns_number_total             3249
_reflns_number_gt                2717
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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-2014/6 (Sheldrick, 2014)'
_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)+(0.0587P)²+0.3775P] 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_number_reflns         3249
_refine_ls_number_parameters     237
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0452
_refine_ls_wR_factor_ref         0.1165
_refine_ls_wR_factor_gt          0.1110
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.074
_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
S1 S 0.21747(6) 0.23522(3) 0.21219(5) 0.05146(18) Uani 1 1 d . . . . .
O1 O 0.1778(2) 0.17738(8) 0.12703(15) 0.0716(4) Uani 1 1 d . . . . .
O2 O 0.38690(19) 0.23724(8) 0.33407(14) 0.0692(4) Uani 1 1 d . . . . .
O7 O 0.41171(17) 0.53369(8) 0.35223(13) 0.0624(4) Uani 1 1 d . . . . .
O8 O 0.66718(15) 0.47076(7) 0.44479(11) 0.0516(3) Uani 1 1 d . . . . .
C24 C 0.9545(3) 0.51636(16) 0.6186(2) 0.0838(8) Uani 1 1 d . . . . .
H24A H 0.9665 0.4741 0.6672 0.126 Uiso 1 1 calc R U . . .
H24B H 1.0224 0.5607 0.6711 0.126 Uiso 1 1 calc R U . . .
H24C H 0.9980 0.4998 0.5802 0.126 Uiso 1 1 calc R U . . .
C25 C 0.7649(3) 0.53861(12) 0.52207(19) 0.0584(5) Uani 1 1 d . . . . .
H25A H 0.7196 0.5555 0.5599 0.070 Uiso 1 1 calc R U . . .
H25B H 0.7514 0.5816 0.4728 0.070 Uiso 1 1 calc R U . . .
C27 C 0.4895(2) 0.47628(10) 0.36296(16) 0.0447(4) Uani 1 1 d . . . . .
C29 C 0.4120(2) 0.40265(10) 0.29344(15) 0.0447(4) Uani 1 1 d . . . . .
H29 H 0.4902 0.3625 0.3140 0.054 Uiso 1 1 calc R U . . .
C30 C 0.2374(2) 0.38878(9) 0.20264(14) 0.0396(4) Uani 1 1 d . . . . .
C31 C 0.0908(2) 0.44127(10) 0.14947(15) 0.0412(4) Uani 1 1 d . . . . .
H31 H 0.1171 0.4920 0.1814 0.049 Uiso 1 1 calc R U . . .
O6 O 0.18641(15) 0.31521(7) 0.14273(10) 0.0469(3) Uani 1 1 d . . . . .
C33 C -0.0794(2) 0.42283(10) 0.05819(15) 0.0426(4) Uani 1 1 d . . . . .
H33 H -0.1033 0.3716 0.0284 0.051 Uiso 1 1 calc R U . . .
C34 C -0.2334(2) 0.47397(9) -0.00079(15) 0.0391(4) Uani 1 1 d . . . . .
C35 C -0.2199(2) 0.55142(10) 0.03401(16) 0.0464(4) Uani 1 1 d . . . . .
H35 H -0.1081 0.5732 0.0971 0.056 Uiso 1 1 calc R U . . .
C36 C -0.3699(2) 0.59618(11) -0.02368(18) 0.0545(5) Uani 1 1 d . . . . .
H36 H -0.3590 0.6478 0.0016 0.065 Uiso 1 1 calc R U . . .
C37 C -0.5370(2) 0.56542(12) -0.11888(18) 0.0558(5) Uani 1 1 d . . . . .
H37 H -0.6384 0.5961 -0.1580 0.067 Uiso 1 1 calc R U . . .
C38 C -0.5519(2) 0.48944(12) -0.15516(18) 0.0539(5) Uani 1 1 d . . . . .
H38 H -0.6639 0.4684 -0.2199 0.065 Uiso 1 1 calc R U . . .
C39 C -0.4020(2) 0.44398(11) -0.09631(17) 0.0491(4) Uani 1 1 d . . . . .
H39 H -0.4140 0.3921 -0.1211 0.059 Uiso 1 1 calc R U . . .
C40 C 0.0526(2) 0.23501(9) 0.21872(16) 0.0464(4) Uani 1 1 d . . . . .
C41 C -0.1123(3) 0.20297(13) 0.12303(18) 0.0620(5) Uani 1 1 d . . . . .
H41 H -0.1373 0.1832 0.0534 0.074 Uiso 1 1 calc R U . . .
C42 C -0.2390(3) 0.20043(14) 0.1309(2) 0.0691(6) Uani 1 1 d . . . . .
H42 H -0.3499 0.1785 0.0662 0.083 Uiso 1 1 calc R U . . .
C43 C -0.2060(3) 0.22960(11) 0.2327(2) 0.0610(5) Uani 1 1 d . . . . .
C44 C -0.0413(4) 0.26173(12) 0.3267(2) 0.0674(6) Uani 1 1 d . . . . .
H44 H -0.0173 0.2820 0.3958 0.081 Uiso 1 1 calc R U . . .
C45 C 0.0893(3) 0.26478(11) 0.32149(19) 0.0587(5) Uani 1 1 d . . . . .
H45 H 0.2003 0.2866 0.3863 0.070 Uiso 1 1 calc R U . . .
C46 C -0.3464(4) 0.22478(16) 0.2399(3) 0.0911(8) Uani 1 1 d . . . . .
H46A H -0.4571 0.2447 0.1646 0.137 Uiso 1 1 calc R U . . .
H46B H -0.3104 0.2555 0.3086 0.137 Uiso 1 1 calc R U . . .
H46C H -0.3617 0.1710 0.2510 0.137 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 O2 1.4149(16) . ?
S1 O1 1.4157(15) . ?
S1 O6 1.5971(12) . ?
S1 C40 1.737(2) . ?
O7 C27 1.198(2) . ?
O8 C27 1.335(2) . ?
O8 C25 1.443(2) . ?
C24 C25 1.475(3) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C27 C29 1.464(2) . ?
C29 C30 1.336(2) . ?
C29 H29 0.9300 . ?
C30 O6 1.4110(19) . ?
C30 C31 1.434(2) . ?
C31 C33 1.325(2) . ?
C31 H31 0.9300 . ?
C33 C34 1.458(2) . ?
C33 H33 0.9300 . ?
C34 C39 1.384(2) . ?
C34 C35 1.386(2) . ?
C35 C36 1.370(2) . ?
C35 H35 0.9300 . ?
C36 C37 1.380(3) . ?
C36 H36 0.9300 . ?
C37 C38 1.366(3) . ?
C37 H37 0.9300 . ?
C38 C39 1.374(2) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C40 C45 1.378(3) . ?
C40 C41 1.378(3) . ?
C41 C42 1.365(3) . ?
C41 H41 0.9300 . ?
C42 C43 1.378(3) . ?
C42 H42 0.9300 . ?
C43 C44 1.373(3) . ?
C43 C46 1.498(3) . ?
C44 C45 1.378(3) . ?
C44 H44 0.9300 . ?
C45 H45 0.9300 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?

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
O2 S1 O1 120.54(9) . . ?
O2 S1 O6 109.36(8) . . ?
O1 S1 O6 102.49(8) . . ?
O2 S1 C40 109.18(10) . . ?
O1 S1 C40 109.43(9) . . ?
O6 S1 C40 104.57(7) . . ?
C27 O8 C25 116.44(14) . . ?
C25 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C25 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O8 C25 C24 107.94(18) . . ?
O8 C25 H25A 110.1 . . ?
C24 C25 H25A 110.1 . . ?
O8 C25 H25B 110.1 . . ?
C24 C25 H25B 110.1 . . ?
H25A C25 H25B 108.4 . . ?
O7 C27 O8 123.17(16) . . ?
O7 C27 C29 127.51(16) . . ?
O8 C27 C29 109.31(14) . . ?
C30 C29 C27 124.94(15) . . ?
C30 C29 H29 117.5 . . ?
C27 C29 H29 117.5 . . ?
C29 C30 O6 117.35(14) . . ?
C29 C30 C31 128.66(16) . . ?
O6 C30 C31 113.80(13) . . ?
C33 C31 C30 124.77(16) . . ?
C33 C31 H31 117.6 . . ?
C30 C31 H31 117.6 . . ?
C30 O6 S1 121.93(10) . . ?
C31 C33 C34 127.17(16) . . ?
C31 C33 H33 116.4 . . ?
C34 C33 H33 116.4 . . ?
C39 C34 C35 118.05(15) . . ?
C39 C34 C33 118.66(15) . . ?
C35 C34 C33 123.29(15) . . ?
C36 C35 C34 120.57(16) . . ?
C36 C35 H35 119.7 . . ?
C34 C35 H35 119.7 . . ?
C35 C36 C37 120.65(18) . . ?
C35 C36 H36 119.7 . . ?
C37 C36 H36 119.7 . . ?
C38 C37 C36 119.34(16) . . ?
C38 C37 H37 120.3 . . ?
C36 C37 H37 120.3 . . ?
C37 C38 C39 120.19(16) . . ?
C37 C38 H38 119.9 . . ?
C39 C38 H38 119.9 . . ?
C38 C39 C34 121.19(17) . . ?
C38 C39 H39 119.4 . . ?
C34 C39 H39 119.4 . . ?
C45 C40 C41 120.19(19) . . ?
C45 C40 S1 119.75(15) . . ?
C41 C40 S1 120.03(15) . . ?
C42 C41 C40 119.68(19) . . ?
C42 C41 H41 120.2 . . ?
C40 C41 H41 120.2 . . ?
C41 C42 C43 121.4(2) . . ?
C41 C42 H42 119.3 . . ?
C43 C42 H42 119.3 . . ?
C44 C43 C42 118.1(2) . . ?
C44 C43 C46 121.6(2) . . ?
C42 C43 C46 120.3(2) . . ?
C43 C44 C45 121.8(2) . . ?
C43 C44 H44 119.1 . . ?
C45 C44 H44 119.1 . . ?
C40 C45 C44 118.9(2) . . ?
C40 C45 H45 120.6 . . ?
C44 C45 H45 120.6 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 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
C27 O8 C25 C24 170.74(18) . . . . ?
C25 O8 C27 O7 0.0(3) . . . . ?
C25 O8 C27 C29 -179.55(15) . . . . ?
O7 C27 C29 C30 1.8(3) . . . . ?
O8 C27 C29 C30 -178.70(16) . . . . ?
C27 C29 C30 O6 177.96(15) . . . . ?
C27 C29 C30 C31 3.3(3) . . . . ?
C29 C30 C31 C33 179.27(17) . . . . ?
O6 C30 C31 C33 4.5(2) . . . . ?
C29 C30 O6 S1 67.73(18) . . . . ?
C31 C30 O6 S1 -116.82(13) . . . . ?
O2 S1 O6 C30 -40.97(15) . . . . ?
O1 S1 O6 C30 -169.98(12) . . . . ?
C40 S1 O6 C30 75.84(13) . . . . ?
C30 C31 C33 C34 -178.88(16) . . . . ?
C31 C33 C34 C39 179.31(17) . . . . ?
C31 C33 C34 C35 -0.7(3) . . . . ?
C39 C34 C35 C36 1.0(3) . . . . ?
C33 C34 C35 C36 -178.95(17) . . . . ?
C34 C35 C36 C37 -1.1(3) . . . . ?
C35 C36 C37 C38 0.2(3) . . . . ?
C36 C37 C38 C39 0.7(3) . . . . ?
C37 C38 C39 C34 -0.8(3) . . . . ?
C35 C34 C39 C38 0.0(3) . . . . ?
C33 C34 C39 C38 179.92(18) . . . . ?
O2 S1 C40 C45 23.71(17) . . . . ?
O1 S1 C40 C45 157.58(15) . . . . ?
O6 S1 C40 C45 -93.24(15) . . . . ?
O2 S1 C40 C41 -154.32(16) . . . . ?
O1 S1 C40 C41 -20.44(18) . . . . ?
O6 S1 C40 C41 88.74(16) . . . . ?
C45 C40 C41 C42 -0.4(3) . . . . ?
S1 C40 C41 C42 177.61(17) . . . . ?
C40 C41 C42 C43 0.3(3) . . . . ?
C41 C42 C43 C44 0.2(3) . . . . ?
C41 C42 C43 C46 -178.9(2) . . . . ?
C42 C43 C44 C45 -0.4(3) . . . . ?
C46 C43 C44 C45 178.6(2) . . . . ?
C41 C40 C45 C44 0.1(3) . . . . ?
S1 C40 C45 C44 -177.89(15) . . . . ?
C43 C44 C45 C40 0.3(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
C31 H31 O7 0.93 2.37 2.975(2) 122.6 .
C25 H25B O1 0.97 2.59 3.516(3) 159.9 2_655

_refine_diff_density_max         0.252
_refine_diff_density_min         -0.483
_refine_diff_density_rms         0.073

_shelxl_version_number           2014/6

