# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_cd20162
_database_code_depnum_ccdc_archive 'CCDC 1403388'
_audit_update_record             
;
2015-05-27 deposited with the CCDC.
2015-09-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H18 O2 S3'
_chemical_formula_weight         386.52

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.2440(11)
_cell_length_b                   21.127(3)
_cell_length_c                   10.5457(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 114.690(2)
_cell_angle_gamma                90.00
_cell_volume                     1871.3(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1759
_cell_measurement_theta_min      4.668
_cell_measurement_theta_max      47.426

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.214
_exptl_crystal_size_mid          0.193
_exptl_crystal_size_min          0.036
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             808
_exptl_absorpt_coefficient_mu    0.407
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.83643
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9822
_diffrn_reflns_av_R_equivalents  0.0569
_diffrn_reflns_av_sigmaI/netI    0.0715
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         1.93
_diffrn_reflns_theta_max         25.49
_reflns_number_total             3462
_reflns_number_gt                2336
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0648P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3462
_refine_ls_number_parameters     230
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0915
_refine_ls_R_factor_gt           0.0596
_refine_ls_wR_factor_ref         0.1395
_refine_ls_wR_factor_gt          0.1267
_refine_ls_goodness_of_fit_ref   0.973
_refine_ls_restrained_S_all      0.973
_refine_ls_shift/su_max          0.032
_refine_ls_shift/su_mean         0.005

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.05980(11) 0.10535(4) 0.41539(9) 0.0428(3) Uani 1 1 d . . .
S2 S 0.58849(12) 0.12781(5) 0.85080(10) 0.0518(3) Uani 1 1 d . . .
S3 S 0.08710(13) 0.12075(4) 1.03390(9) 0.0496(3) Uani 1 1 d . . .
O1 O 0.1197(3) 0.15554(13) 0.3588(3) 0.0637(8) Uani 1 1 d . . .
O2 O 0.0843(3) 0.04182(12) 0.3816(3) 0.0621(8) Uani 1 1 d . . .
C1 C -0.1403(4) 0.11740(15) 0.3826(4) 0.0394(9) Uani 1 1 d . . .
C2 C -0.2707(5) 0.11522(16) 0.2561(4) 0.0504(10) Uani 1 1 d . . .
H2 H -0.2590 0.1074 0.1741 0.060 Uiso 1 1 calc R . .
C3 C -0.4185(5) 0.12479(17) 0.2538(4) 0.0563(11) Uani 1 1 d . . .
H3 H -0.5083 0.1245 0.1694 0.068 Uiso 1 1 calc R . .
C4 C -0.4338(5) 0.13491(18) 0.3775(4) 0.0568(11) Uani 1 1 d . . .
H4 H -0.5348 0.1401 0.3750 0.068 Uiso 1 1 calc R . .
C5 C -0.3023(5) 0.13752(16) 0.5045(4) 0.0461(9) Uani 1 1 d . . .
H5 H -0.3144 0.1450 0.5864 0.055 Uiso 1 1 calc R . .
C6 C -0.1529(4) 0.12883(14) 0.5078(3) 0.0366(8) Uani 1 1 d . . .
C7 C 0.0053(4) 0.12737(14) 0.6321(3) 0.0350(8) Uani 1 1 d . . .
C8 C 0.1287(4) 0.11563(14) 0.5993(3) 0.0354(8) Uani 1 1 d . . .
C9 C 0.3007(4) 0.11036(15) 0.6821(3) 0.0359(8) Uani 1 1 d . . .
C10 C 0.3924(4) 0.15109(17) 0.7845(4) 0.0435(9) Uani 1 1 d . . .
C11 C 0.5494(5) 0.06304(17) 0.7414(4) 0.0458(9) Uani 1 1 d . . .
C12 C 0.3939(4) 0.06083(17) 0.6584(4) 0.0421(9) Uani 1 1 d . . .
H12 H 0.3492 0.0298 0.5907 0.050 Uiso 1 1 calc R . .
C13 C 0.3470(5) 0.20930(17) 0.8369(4) 0.0607(11) Uani 1 1 d . . .
H13A H 0.2576 0.2287 0.7628 0.091 Uiso 1 1 calc R . .
H13B H 0.4352 0.2382 0.8696 0.091 Uiso 1 1 calc R . .
H13C H 0.3188 0.1988 0.9122 0.091 Uiso 1 1 calc R . .
C14 C 0.6797(5) 0.02008(19) 0.7441(4) 0.0633(12) Uani 1 1 d . . .
H14A H 0.6529 0.0036 0.6522 0.095 Uiso 1 1 calc R . .
H14B H 0.6922 -0.0143 0.8074 0.095 Uiso 1 1 calc R . .
H14C H 0.7776 0.0434 0.7746 0.095 Uiso 1 1 calc R . .
C15 C 0.0176(4) 0.13533(15) 0.7751(3) 0.0353(8) Uani 1 1 d . . .
C16 C -0.0498(4) 0.18807(16) 0.8182(4) 0.0433(9) Uani 1 1 d . . .
H16 H -0.1084 0.2199 0.7577 0.052 Uiso 1 1 calc R . .
C17 C -0.0196(4) 0.18688(16) 0.9553(4) 0.0423(9) Uani 1 1 d . . .
C18 C 0.0958(4) 0.09412(16) 0.8815(3) 0.0397(9) Uani 1 1 d . . .
C19 C 0.1783(5) 0.03378(16) 0.8814(4) 0.0529(10) Uani 1 1 d . . .
H19A H 0.1500 0.0205 0.7869 0.079 Uiso 1 1 calc R . .
H19B H 0.1469 0.0019 0.9297 0.079 Uiso 1 1 calc R . .
H19C H 0.2914 0.0400 0.9276 0.079 Uiso 1 1 calc R . .
C20 C -0.0715(6) 0.23316(18) 1.0368(4) 0.0625(12) Uani 1 1 d . . .
H20A H 0.0204 0.2532 1.1067 0.094 Uiso 1 1 calc R . .
H20B H -0.1288 0.2111 1.0810 0.094 Uiso 1 1 calc R . .
H20C H -0.1393 0.2647 0.9747 0.094 Uiso 1 1 calc R . .


_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 1.431(2) . ?
S1 O1 1.437(3) . ?
S1 C1 1.752(4) . ?
S1 C8 1.784(3) . ?
S2 C10 1.720(4) . ?
S2 C11 1.728(4) . ?
S3 C17 1.712(4) . ?
S3 C18 1.736(3) . ?
C1 C2 1.375(5) . ?
C1 C6 1.394(5) . ?
C2 C3 1.371(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.386(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.384(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.379(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.502(5) . ?
C7 C8 1.346(5) . ?
C7 C15 1.473(4) . ?
C8 C9 1.464(5) . ?
C9 C10 1.364(4) . ?
C9 C12 1.442(5) . ?
C10 C13 1.479(5) . ?
C11 C12 1.336(5) . ?
C11 C14 1.499(5) . ?
C12 H12 0.9300 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C18 1.365(5) . ?
C15 C16 1.440(4) . ?
C16 C17 1.353(5) . ?
C16 H16 0.9300 . ?
C17 C20 1.507(5) . ?
C18 C19 1.486(5) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 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 117.39(17) . . ?
O2 S1 C1 110.55(16) . . ?
O1 S1 C1 111.67(16) . . ?
O2 S1 C8 111.31(15) . . ?
O1 S1 C8 109.73(16) . . ?
C1 S1 C8 93.72(16) . . ?
C10 S2 C11 93.68(18) . . ?
C17 S3 C18 93.24(16) . . ?
C2 C1 C6 122.5(4) . . ?
C2 C1 S1 127.7(3) . . ?
C6 C1 S1 109.7(3) . . ?
C3 C2 C1 118.4(4) . . ?
C3 C2 H2 120.8 . . ?
C1 C2 H2 120.8 . . ?
C2 C3 C4 119.9(4) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 121.6(4) . . ?
C5 C4 H4 119.2 . . ?
C3 C4 H4 119.2 . . ?
C6 C5 C4 119.0(4) . . ?
C6 C5 H5 120.5 . . ?
C4 C5 H5 120.5 . . ?
C5 C6 C1 118.6(3) . . ?
C5 C6 C7 128.6(3) . . ?
C1 C6 C7 112.8(3) . . ?
C8 C7 C15 124.9(3) . . ?
C8 C7 C6 113.6(3) . . ?
C15 C7 C6 121.4(3) . . ?
C7 C8 C9 133.4(3) . . ?
C7 C8 S1 110.2(3) . . ?
C9 C8 S1 116.4(2) . . ?
C10 C9 C12 112.1(3) . . ?
C10 C9 C8 125.8(3) . . ?
C12 C9 C8 122.1(3) . . ?
C9 C10 C13 129.9(4) . . ?
C9 C10 S2 110.0(3) . . ?
C13 C10 S2 120.1(3) . . ?
C12 C11 C14 128.9(4) . . ?
C12 C11 S2 109.4(3) . . ?
C14 C11 S2 121.6(3) . . ?
C11 C12 C9 114.7(3) . . ?
C11 C12 H12 122.6 . . ?
C9 C12 H12 122.6 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C18 C15 C16 112.6(3) . . ?
C18 C15 C7 123.8(3) . . ?
C16 C15 C7 123.6(3) . . ?
C17 C16 C15 113.6(3) . . ?
C17 C16 H16 123.2 . . ?
C15 C16 H16 123.2 . . ?
C16 C17 C20 128.7(4) . . ?
C16 C17 S3 110.6(3) . . ?
C20 C17 S3 120.7(3) . . ?
C15 C18 C19 130.0(3) . . ?
C15 C18 S3 110.0(3) . . ?
C19 C18 S3 120.1(3) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 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
O2 S1 C1 C2 -64.2(4) . . . . ?
O1 S1 C1 C2 68.4(4) . . . . ?
C8 S1 C1 C2 -178.6(3) . . . . ?
O2 S1 C1 C6 114.4(2) . . . . ?
O1 S1 C1 C6 -112.9(2) . . . . ?
C8 S1 C1 C6 0.0(3) . . . . ?
C6 C1 C2 C3 0.1(5) . . . . ?
S1 C1 C2 C3 178.6(3) . . . . ?
C1 C2 C3 C4 -1.4(6) . . . . ?
C2 C3 C4 C5 1.9(6) . . . . ?
C3 C4 C5 C6 -1.0(6) . . . . ?
C4 C5 C6 C1 -0.3(5) . . . . ?
C4 C5 C6 C7 -177.7(3) . . . . ?
C2 C1 C6 C5 0.8(5) . . . . ?
S1 C1 C6 C5 -178.0(3) . . . . ?
C2 C1 C6 C7 178.6(3) . . . . ?
S1 C1 C6 C7 -0.2(3) . . . . ?
C5 C6 C7 C8 177.8(3) . . . . ?
C1 C6 C7 C8 0.3(4) . . . . ?
C5 C6 C7 C15 0.4(5) . . . . ?
C1 C6 C7 C15 -177.1(3) . . . . ?
C15 C7 C8 C9 -3.5(6) . . . . ?
C6 C7 C8 C9 179.3(3) . . . . ?
C15 C7 C8 S1 177.0(3) . . . . ?
C6 C7 C8 S1 -0.2(3) . . . . ?
O2 S1 C8 C7 -113.6(3) . . . . ?
O1 S1 C8 C7 114.7(3) . . . . ?
C1 S1 C8 C7 0.1(3) . . . . ?
O2 S1 C8 C9 66.7(3) . . . . ?
O1 S1 C8 C9 -64.9(3) . . . . ?
C1 S1 C8 C9 -179.5(3) . . . . ?
C7 C8 C9 C10 -46.1(6) . . . . ?
S1 C8 C9 C10 133.4(3) . . . . ?
C7 C8 C9 C12 136.3(4) . . . . ?
S1 C8 C9 C12 -44.2(4) . . . . ?
C12 C9 C10 C13 177.0(3) . . . . ?
C8 C9 C10 C13 -0.9(6) . . . . ?
C12 C9 C10 S2 -0.7(4) . . . . ?
C8 C9 C10 S2 -178.5(3) . . . . ?
C11 S2 C10 C9 0.0(3) . . . . ?
C11 S2 C10 C13 -177.9(3) . . . . ?
C10 S2 C11 C12 0.7(3) . . . . ?
C10 S2 C11 C14 178.7(3) . . . . ?
C14 C11 C12 C9 -179.1(3) . . . . ?
S2 C11 C12 C9 -1.2(4) . . . . ?
C10 C9 C12 C11 1.3(4) . . . . ?
C8 C9 C12 C11 179.2(3) . . . . ?
C8 C7 C15 C18 -49.8(5) . . . . ?
C6 C7 C15 C18 127.2(4) . . . . ?
C8 C7 C15 C16 129.2(4) . . . . ?
C6 C7 C15 C16 -53.7(5) . . . . ?
C18 C15 C16 C17 1.2(4) . . . . ?
C7 C15 C16 C17 -177.9(3) . . . . ?
C15 C16 C17 C20 -179.3(3) . . . . ?
C15 C16 C17 S3 -1.5(4) . . . . ?
C18 S3 C17 C16 1.0(3) . . . . ?
C18 S3 C17 C20 179.1(3) . . . . ?
C16 C15 C18 C19 178.6(3) . . . . ?
C7 C15 C18 C19 -2.2(6) . . . . ?
C16 C15 C18 S3 -0.4(4) . . . . ?
C7 C15 C18 S3 178.7(3) . . . . ?
C17 S3 C18 C15 -0.3(3) . . . . ?
C17 S3 C18 C19 -179.5(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
C20 H20C O1 0.96 2.65 3.567(5) 159.9 4_566
C19 H19A O2 0.96 2.52 3.242(4) 131.7 3_556

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.49
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.428
_refine_diff_density_min         -0.343
_refine_diff_density_rms         0.064

####################################################################### 
# 
# 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_p212121
_database_code_depnum_ccdc_archive 'CCDC 1403389'
_audit_update_record             
;
2015-05-27 deposited with the CCDC.
2015-09-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H22 O2 S3'
_chemical_formula_weight         510.66

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'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   P212121

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.973(4)
_cell_length_b                   12.164(4)
_cell_length_c                   21.090(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2558.3(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    573(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1064
_exptl_absorpt_coefficient_mu    0.316
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9366
_exptl_absorpt_correction_T_max  0.9512
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      573(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8766
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_av_sigmaI/netI    0.0599
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.93
_diffrn_reflns_theta_max         25.01
_reflns_number_total             4187
_reflns_number_gt                2991
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0352P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_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 H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.06(8)
_refine_ls_number_reflns         4187
_refine_ls_number_parameters     318
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0716
_refine_ls_R_factor_gt           0.0419
_refine_ls_wR_factor_ref         0.0906
_refine_ls_wR_factor_gt          0.0795
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.016
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.61695(10) 0.21396(7) 0.21832(4) 0.0517(3) Uani 1 1 d . . .
S2 S 1.16249(10) -0.00322(9) 0.32023(4) 0.0633(3) Uani 1 1 d . . .
S3 S 0.80873(11) -0.16080(8) 0.14139(5) 0.0646(3) Uani 1 1 d . . .
O2 O 0.6306(3) 0.2769(2) 0.16139(10) 0.0753(9) Uani 1 1 d . . .
C15 C 0.6550(4) 0.2931(3) 0.28582(15) 0.0495(9) Uani 1 1 d . . .
O1 O 0.4951(3) 0.1535(2) 0.22657(12) 0.0686(7) Uani 1 1 d . . .
C7 C 0.8287(4) -0.0522(3) 0.08955(15) 0.0533(9) Uani 1 1 d . . .
C24 C 1.0549(4) -0.0086(3) 0.38486(14) 0.0506(9) Uani 1 1 d . . .
C8 C 0.8057(4) 0.0450(3) 0.12052(15) 0.0552(10) Uani 1 1 d . . .
H8 H 0.8096 0.1132 0.1006 0.066 Uiso 1 1 calc R . .
C20 C 0.9374(4) 0.0919(3) 0.30862(15) 0.0490(9) Uani 1 1 d . . .
C19 C 0.8119(4) 0.2991(3) 0.36978(16) 0.0593(10) Uani 1 1 d . . .
H19 H 0.8860 0.2708 0.3910 0.071 Uiso 1 1 calc R . .
C14 C 0.7651(4) 0.2493(3) 0.31575(16) 0.0481(9) Uani 1 1 d . . .
C12 C 0.7546(4) 0.1237(3) 0.22967(16) 0.0490(9) Uani 1 1 d . . .
C13 C 0.8210(3) 0.1505(3) 0.28311(15) 0.0471(8) Uani 1 1 d . . .
C17 C 0.6399(5) 0.4357(3) 0.3609(2) 0.0745(12) Uani 1 1 d . . .
H17 H 0.5987 0.4988 0.3764 0.089 Uiso 1 1 calc R . .
C10 C 0.7741(4) -0.0766(3) 0.20443(17) 0.0543(10) Uani 1 1 d . . .
C21 C 1.0511(4) 0.0707(3) 0.27552(16) 0.0522(9) Uani 1 1 d . . .
C23 C 0.9405(4) 0.0473(3) 0.37082(16) 0.0537(9) Uani 1 1 d . . .
H23 H 0.8704 0.0556 0.3995 0.064 Uiso 1 1 calc R . .
C25 C 1.0913(4) -0.0684(3) 0.44251(16) 0.0526(9) Uani 1 1 d . . .
C22 C 1.0878(4) 0.1036(3) 0.20952(16) 0.0682(12) Uani 1 1 d . . .
H22A H 1.0631 0.0460 0.1806 0.102 Uiso 1 1 calc R . .
H22B H 1.1827 0.1160 0.2071 0.102 Uiso 1 1 calc R . .
H22C H 1.0411 0.1699 0.1984 0.102 Uiso 1 1 calc R . .
C9 C 0.7754(3) 0.0318(3) 0.18561(15) 0.0482(8) Uani 1 1 d . . .
C4 C 0.8756(4) -0.0674(4) 0.02421(17) 0.0600(10) Uani 1 1 d . . .
C27 C 1.0254(5) -0.1659(4) 0.53661(19) 0.0788(13) Uani 1 1 d . . .
H27 H 0.9568 -0.1914 0.5626 0.095 Uiso 1 1 calc R . .
C16 C 0.5913(4) 0.3872(3) 0.30601(18) 0.0619(11) Uani 1 1 d . . .
H16 H 0.5191 0.4168 0.2839 0.074 Uiso 1 1 calc R . .
C30 C 1.2215(5) -0.0894(3) 0.45858(18) 0.0695(12) Uani 1 1 d . . .
H30 H 1.2899 -0.0639 0.4325 0.083 Uiso 1 1 calc R . .
C5 C 0.8882(4) 0.0203(4) -0.01658(17) 0.0731(12) Uani 1 1 d . . .
H5 H 0.8610 0.0898 -0.0035 0.088 Uiso 1 1 calc R . .
C11 C 0.7471(4) -0.1228(3) 0.26814(18) 0.0732(12) Uani 1 1 d . . .
H11A H 0.8306 -0.1381 0.2891 0.110 Uiso 1 1 calc R . .
H11B H 0.6967 -0.1896 0.2640 0.110 Uiso 1 1 calc R . .
H11C H 0.6967 -0.0708 0.2927 0.110 Uiso 1 1 calc R . .
C18 C 0.7472(5) 0.3925(3) 0.3923(2) 0.0700(12) Uani 1 1 d . . .
H18 H 0.7774 0.4260 0.4293 0.084 Uiso 1 1 calc R . .
C29 C 1.2538(5) -0.1475(4) 0.5125(2) 0.0767(13) Uani 1 1 d . . .
H29 H 1.3433 -0.1610 0.5222 0.092 Uiso 1 1 calc R . .
C28 C 1.1547(6) -0.1857(3) 0.55195(19) 0.0757(14) Uani 1 1 d . . .
H28 H 1.1762 -0.2245 0.5886 0.091 Uiso 1 1 calc R . .
C2 C 0.9713(6) -0.1823(5) -0.0578(3) 0.1014(19) Uani 1 1 d . . .
H2 H 0.9999 -0.2509 -0.0717 0.122 Uiso 1 1 calc R . .
C26 C 0.9954(5) -0.1080(4) 0.48242(19) 0.0748(12) Uani 1 1 d . . .
H26 H 0.9058 -0.0953 0.4726 0.090 Uiso 1 1 calc R . .
C3 C 0.9170(5) -0.1712(4) 0.0037(2) 0.0862(14) Uani 1 1 d . . .
H3 H 0.9091 -0.2320 0.0302 0.103 Uiso 1 1 calc R . .
C6 C 0.9408(5) 0.0066(5) -0.0766(2) 0.0941(16) Uani 1 1 d . . .
H6 H 0.9479 0.0670 -0.1035 0.113 Uiso 1 1 calc R . .
C1 C 0.9823(6) -0.0936(6) -0.0973(3) 0.109(2) Uani 1 1 d . . .
H1 H 1.0179 -0.1017 -0.1378 0.130 Uiso 1 1 calc R . .


_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 1.430(2) . ?
S1 O1 1.431(3) . ?
S1 C15 1.760(3) . ?
S1 C12 1.774(4) . ?
S2 C21 1.712(4) . ?
S2 C24 1.736(3) . ?
S3 C10 1.713(3) . ?
S3 C7 1.726(4) . ?
C15 C14 1.374(5) . ?
C15 C16 1.377(5) . ?
C7 C8 1.371(4) . ?
C7 C4 1.467(5) . ?
C24 C23 1.361(5) . ?
C24 C25 1.462(5) . ?
C8 C9 1.415(4) . ?
C20 C21 1.356(5) . ?
C20 C23 1.420(4) . ?
C20 C13 1.465(5) . ?
C19 C14 1.373(5) . ?
C19 C18 1.391(5) . ?
C14 C13 1.493(4) . ?
C12 C13 1.347(5) . ?
C12 C9 1.468(4) . ?
C17 C18 1.364(6) . ?
C17 C16 1.386(5) . ?
C10 C9 1.377(4) . ?
C10 C11 1.481(5) . ?
C21 C22 1.493(4) . ?
C25 C26 1.362(5) . ?
C25 C30 1.366(5) . ?
C4 C5 1.377(5) . ?
C4 C3 1.396(6) . ?
C27 C28 1.351(7) . ?
C27 C26 1.376(5) . ?
C30 C29 1.377(5) . ?
C5 C6 1.381(5) . ?
C29 C28 1.373(6) . ?
C2 C1 1.367(7) . ?
C2 C3 1.412(7) . ?
C6 C1 1.358(8) . ?

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 117.24(17) . . ?
O2 S1 C15 111.47(14) . . ?
O1 S1 C15 111.44(17) . . ?
O2 S1 C12 111.77(17) . . ?
O1 S1 C12 108.83(16) . . ?
C15 S1 C12 93.58(17) . . ?
C21 S2 C24 92.95(18) . . ?
C10 S3 C7 93.29(17) . . ?
C14 C15 C16 123.3(3) . . ?
C14 C15 S1 109.4(2) . . ?
C16 C15 S1 127.3(3) . . ?
C8 C7 C4 127.6(3) . . ?
C8 C7 S3 109.8(2) . . ?
C4 C7 S3 122.4(3) . . ?
C23 C24 C25 129.6(3) . . ?
C23 C24 S2 109.2(3) . . ?
C25 C24 S2 121.2(3) . . ?
C7 C8 C9 113.6(3) . . ?
C21 C20 C23 112.7(3) . . ?
C21 C20 C13 124.5(3) . . ?
C23 C20 C13 122.8(3) . . ?
C14 C19 C18 119.1(4) . . ?
C19 C14 C15 118.8(3) . . ?
C19 C14 C13 127.7(3) . . ?
C15 C14 C13 113.5(3) . . ?
C13 C12 C9 130.1(3) . . ?
C13 C12 S1 110.1(2) . . ?
C9 C12 S1 119.7(3) . . ?
C12 C13 C20 125.4(3) . . ?
C12 C13 C14 113.4(3) . . ?
C20 C13 C14 121.2(3) . . ?
C18 C17 C16 121.1(4) . . ?
C9 C10 C11 128.8(3) . . ?
C9 C10 S3 110.3(3) . . ?
C11 C10 S3 120.9(3) . . ?
C20 C21 C22 129.3(3) . . ?
C20 C21 S2 111.0(3) . . ?
C22 C21 S2 119.7(3) . . ?
C24 C23 C20 114.2(3) . . ?
C26 C25 C30 116.6(4) . . ?
C26 C25 C24 121.0(4) . . ?
C30 C25 C24 122.3(4) . . ?
C10 C9 C8 113.0(3) . . ?
C10 C9 C12 123.0(3) . . ?
C8 C9 C12 123.9(3) . . ?
C5 C4 C3 118.7(4) . . ?
C5 C4 C7 121.2(4) . . ?
C3 C4 C7 119.9(4) . . ?
C28 C27 C26 119.9(5) . . ?
C15 C16 C17 116.8(4) . . ?
C25 C30 C29 121.6(4) . . ?
C4 C5 C6 120.9(5) . . ?
C17 C18 C19 120.8(4) . . ?
C28 C29 C30 120.4(4) . . ?
C27 C28 C29 118.8(4) . . ?
C1 C2 C3 121.0(5) . . ?
C25 C26 C27 122.8(4) . . ?
C4 C3 C2 118.9(5) . . ?
C1 C6 C5 121.2(6) . . ?
C6 C1 C2 119.2(5) . . ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         0.176
_refine_diff_density_min         -0.170
_refine_diff_density_rms         0.035
####################################################################### 
# 
# 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_mo_zw_cs_02_0m
_database_code_depnum_ccdc_archive 'CCDC 1403390'
_audit_update_record             
;
2015-05-27 deposited with the CCDC.
2015-09-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H14 O4 S3'
_chemical_formula_weight         414.49

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   19.5864(18)
_cell_length_b                   12.1795(11)
_cell_length_c                   15.8503(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.133(2)
_cell_angle_gamma                90.00
_cell_volume                     3775.5(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    166(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1712
_exptl_absorpt_coefficient_mu    0.416
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9288
_exptl_absorpt_correction_T_max  0.9596
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      166(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11698
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_av_sigmaI/netI    0.0289
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.97
_diffrn_reflns_theta_max         27.49
_reflns_number_total             4295
_reflns_number_gt                3365
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0488P)²+2.7516P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4295
_refine_ls_number_parameters     246
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0378
_refine_ls_wR_factor_ref         0.1039
_refine_ls_wR_factor_gt          0.0953
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.41694(12) 0.60857(16) 0.20304(14) 0.0450(5) Uani 1 1 d . . .
H1 H 0.4266 0.5811 0.2585 0.054 Uiso 1 1 calc R . .
C2 C 0.43022(13) 0.54536(18) 0.13267(15) 0.0535(6) Uani 1 1 d . . .
H2 H 0.4499 0.4746 0.1407 0.064 Uiso 1 1 calc R . .
C3 C 0.41563(13) 0.58259(18) 0.05183(15) 0.0521(6) Uani 1 1 d . . .
H3 H 0.4249 0.5373 0.0050 0.063 Uiso 1 1 calc R . .
C4 C 0.38738(12) 0.68618(17) 0.03840(13) 0.0453(5) Uani 1 1 d . . .
H4 H 0.3767 0.7127 -0.0171 0.054 Uiso 1 1 calc R . .
C5 C 0.37542(10) 0.74903(15) 0.10817(12) 0.0354(4) Uani 1 1 d . . .
C6 C 0.38930(10) 0.71281(15) 0.19046(12) 0.0353(4) Uani 1 1 d . . .
C7 C 0.35573(10) 0.89442(15) 0.22291(11) 0.0339(4) Uani 1 1 d . . .
C8 C 0.37640(10) 0.79733(15) 0.25529(11) 0.0336(4) Uani 1 1 d . . .
C9 C 0.34339(10) 1.00045(15) 0.26347(11) 0.0348(4) Uani 1 1 d . . .
C10 C 0.29976(10) 1.01807(16) 0.32733(12) 0.0390(4) Uani 1 1 d . . .
C11 C 0.25363(13) 0.9385(2) 0.36840(17) 0.0614(7) Uani 1 1 d . . .
H11A H 0.2393 0.8812 0.3278 0.092 Uiso 1 1 calc R . .
H11B H 0.2133 0.9774 0.3869 0.092 Uiso 1 1 calc R . .
H11C H 0.2781 0.9049 0.4174 0.092 Uiso 1 1 calc R . .
C12 C 0.37714(11) 1.09716(16) 0.24011(12) 0.0402(4) Uani 1 1 d . . .
H12 H 0.4085 1.0997 0.1965 0.048 Uiso 1 1 calc R . .
C13 C 0.36042(11) 1.18663(17) 0.28628(12) 0.0415(5) Uani 1 1 d . . .
C14 C 0.39074(13) 1.29518(18) 0.28083(15) 0.0544(6) Uani 1 1 d . . .
H14 H 0.4219 1.3064 0.2378 0.065 Uiso 1 1 calc R . .
C15 C 0.48874(12) 0.8403(2) 0.54810(13) 0.0531(6) Uani 1 1 d . . .
H15 H 0.5197 0.8980 0.5374 0.064 Uiso 1 1 calc R . .
C16 C 0.44276(10) 0.80350(17) 0.47917(12) 0.0394(4) Uani 1 1 d . . .
C17 C 0.39027(10) 0.77681(15) 0.34646(11) 0.0352(4) Uani 1 1 d . . .
C18 C 0.43963(10) 0.83532(16) 0.39688(12) 0.0377(4) Uani 1 1 d . . .
H18 H 0.4678 0.8912 0.3754 0.045 Uiso 1 1 calc R . .
C19 C 0.35607(11) 0.70059(17) 0.39218(13) 0.0432(5) Uani 1 1 d . . .
C20 C 0.29865(14) 0.6264(2) 0.36343(16) 0.0647(7) Uani 1 1 d . . .
H20A H 0.2594 0.6391 0.3980 0.097 Uiso 1 1 calc R . .
H20B H 0.3134 0.5497 0.3694 0.097 Uiso 1 1 calc R . .
H20C H 0.2855 0.6415 0.3040 0.097 Uiso 1 1 calc R . .
O1 O 0.39699(9) 0.95693(12) 0.07380(9) 0.0552(4) Uani 1 1 d . . .
O2 O 0.48993(9) 0.80171(18) 0.61844(10) 0.0718(6) Uani 1 1 d . . .
O3 O 0.38000(11) 1.37207(14) 0.32579(13) 0.0741(6) Uani 1 1 d . . .
O4 O 0.27787(9) 0.89757(13) 0.08028(10) 0.0569(4) Uani 1 1 d . . .
S1 S 0.34761(3) 0.88640(4) 0.11014(3) 0.03807(14) Uani 1 1 d . . .
S2 S 0.30111(3) 1.15317(5) 0.35851(3) 0.04578(15) Uani 1 1 d . . .
S3 S 0.38394(3) 0.70224(5) 0.49671(3) 0.05012(16) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C6 1.390(3) . ?
C1 C2 1.391(3) . ?
C2 C3 1.374(3) . ?
C3 C4 1.389(3) . ?
C4 C5 1.376(3) . ?
C5 C6 1.390(3) . ?
C5 S1 1.7604(19) . ?
C6 C8 1.486(3) . ?
C7 C8 1.343(3) . ?
C7 C9 1.468(3) . ?
C7 S1 1.7884(18) . ?
C8 C17 1.477(2) . ?
C9 C10 1.377(3) . ?
C9 C12 1.410(3) . ?
C10 C11 1.498(3) . ?
C10 S2 1.718(2) . ?
C12 C13 1.362(3) . ?
C13 C14 1.454(3) . ?
C13 S2 1.724(2) . ?
C14 O3 1.202(3) . ?
C15 O2 1.209(3) . ?
C15 C16 1.448(3) . ?
C16 C18 1.359(3) . ?
C16 S3 1.721(2) . ?
C17 C19 1.374(3) . ?
C17 C18 1.413(3) . ?
C19 C20 1.494(3) . ?
C19 S3 1.716(2) . ?
O1 S1 1.4374(16) . ?
O4 S1 1.4274(17) . ?

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
C6 C1 C2 118.6(2) . . ?
C3 C2 C1 121.8(2) . . ?
C2 C3 C4 120.2(2) . . ?
C5 C4 C3 117.8(2) . . ?
C4 C5 C6 123.02(18) . . ?
C4 C5 S1 127.56(16) . . ?
C6 C5 S1 109.26(14) . . ?
C5 C6 C1 118.62(18) . . ?
C5 C6 C8 113.41(16) . . ?
C1 C6 C8 127.81(18) . . ?
C8 C7 C9 131.35(17) . . ?
C8 C7 S1 110.02(13) . . ?
C9 C7 S1 118.54(13) . . ?
C7 C8 C17 123.94(17) . . ?
C7 C8 C6 113.89(16) . . ?
C17 C8 C6 122.03(16) . . ?
C10 C9 C12 112.43(17) . . ?
C10 C9 C7 125.63(18) . . ?
C12 C9 C7 121.94(17) . . ?
C9 C10 C11 129.21(19) . . ?
C9 C10 S2 111.12(15) . . ?
C11 C10 S2 119.66(16) . . ?
C13 C12 C9 113.41(18) . . ?
C12 C13 C14 125.8(2) . . ?
C12 C13 S2 110.98(16) . . ?
C14 C13 S2 123.15(17) . . ?
O3 C14 C13 126.0(2) . . ?
O2 C15 C16 123.7(2) . . ?
C18 C16 C15 129.0(2) . . ?
C18 C16 S3 111.35(15) . . ?
C15 C16 S3 119.60(17) . . ?
C19 C17 C18 112.36(17) . . ?
C19 C17 C8 124.15(17) . . ?
C18 C17 C8 123.48(17) . . ?
C16 C18 C17 113.12(18) . . ?
C17 C19 C20 128.91(19) . . ?
C17 C19 S3 111.27(15) . . ?
C20 C19 S3 119.73(16) . . ?
O4 S1 O1 117.57(10) . . ?
O4 S1 C5 112.09(10) . . ?
O1 S1 C5 110.19(9) . . ?
O4 S1 C7 110.95(9) . . ?
O1 S1 C7 110.05(9) . . ?
C5 S1 C7 93.38(9) . . ?
C10 S2 C13 92.05(10) . . ?
C19 S3 C16 91.88(10) . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.340
_refine_diff_density_min         -0.353
_refine_diff_density_rms         0.045
