# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_hlf011
_database_code_depnum_ccdc_archive 'CCDC 2113309'
loop_
_audit_author_name
_audit_author_address
'Yuqiao Zhou'
;College of Chemistry, Sichuan University, Chengdu, China
China
;
_audit_update_record             
;
2021-10-01 deposited with the CCDC.	2022-03-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H24 O6 S2'
_chemical_formula_sum            'C28 H24 O6 S2'
_chemical_formula_weight         520.59

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

_cell_length_a                   9.2608(3)
_cell_length_b                   14.3014(5)
_cell_length_c                   18.9339(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2507.65(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9944
_cell_measurement_theta_min      3.87
_cell_measurement_theta_max      68.54

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_F_000             1088
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.564
_exptl_crystal_size_mid          0.345
_exptl_crystal_size_min          0.274
_exptl_absorpt_coefficient_mu    2.281
_shelx_estimated_absorpt_T_min   0.359
_shelx_estimated_absorpt_T_max   0.574
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.3755
_exptl_absorpt_correction_T_max  0.7417
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture Photon II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13915
_diffrn_reflns_av_unetI/netI     0.0522
_diffrn_reflns_av_R_equivalents  0.0519
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.873
_diffrn_reflns_theta_max         68.531
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measured_fraction_theta_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_point_group_measured_fraction_full 0.960
_reflns_number_total             4414
_reflns_number_gt                4222
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.757
_reflns_Friedel_fraction_max     0.956
_reflns_Friedel_fraction_full    0.961

_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 APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0655P)²+0.0302P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0058(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
; 
 Flack x determined using 1746 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.111(6)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         4414
_refine_ls_number_parameters     327
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0373
_refine_ls_wR_factor_ref         0.0973
_refine_ls_wR_factor_gt          0.0885
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_restrained_S_all      1.090
_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 0.31987(6) 0.60307(4) 0.62833(3) 0.0206(2) Uani 1 1 d . . . . .
S2 S 0.42279(8) 0.59918(5) 0.47435(4) 0.0283(2) Uani 1 1 d . . . . .
O1 O 0.3320(2) 0.54837(14) 0.69189(11) 0.0273(4) Uani 1 1 d . . . . .
O2 O 0.1801(2) 0.61776(15) 0.59733(13) 0.0306(5) Uani 1 1 d . . . . .
O3 O 0.4252(3) 0.69852(17) 0.48622(14) 0.0386(6) Uani 1 1 d . . . . .
O4 O 0.5316(3) 0.5591(2) 0.43010(13) 0.0422(6) Uani 1 1 d . . . . .
O5 O 0.4521(3) 0.38665(16) 0.51522(15) 0.0373(5) Uani 1 1 d . . . . .
O6 O 0.2577(2) 0.42293(13) 0.58090(11) 0.0243(4) Uani 1 1 d . . . . .
C1 C 0.3837(3) 0.4403(2) 0.55058(15) 0.0222(6) Uani 1 1 d . . . . .
C2 C 0.4365(3) 0.54222(18) 0.56213(14) 0.0199(5) Uani 1 1 d . . . . .
C3 C 0.2514(4) 0.5677(3) 0.4409(2) 0.0441(9) Uani 1 1 d . . . . .
H3A H 0.235341 0.599036 0.395533 0.066 Uiso 1 1 calc R U . . .
H3B H 0.176345 0.586697 0.474428 0.066 Uiso 1 1 calc R U . . .
H3C H 0.247384 0.499773 0.434105 0.066 Uiso 1 1 calc R U . . .
C4 C 0.5906(3) 0.54187(18) 0.58934(14) 0.0197(5) Uani 1 1 d . . . . .
C5 C 0.6910(3) 0.61045(19) 0.57219(16) 0.0245(5) Uani 1 1 d . . . . .
H5 H 0.666765 0.657854 0.539102 0.029 Uiso 1 1 calc R U . . .
C6 C 0.8274(3) 0.6097(2) 0.60358(18) 0.0293(6) Uani 1 1 d . . . . .
H6 H 0.896931 0.655481 0.590672 0.035 Uiso 1 1 calc R U . . .
C7 C 0.8615(3) 0.5430(2) 0.65306(19) 0.0322(7) Uani 1 1 d . . . . .
H7 H 0.953481 0.543833 0.675226 0.039 Uiso 1 1 calc R U . . .
C8 C 0.7620(4) 0.4746(2) 0.67073(19) 0.0329(7) Uani 1 1 d . . . . .
H8 H 0.786298 0.428405 0.704789 0.040 Uiso 1 1 calc R U . . .
C9 C 0.6274(3) 0.4731(2) 0.63908(17) 0.0269(6) Uani 1 1 d . . . . .
H9 H 0.559989 0.425568 0.650973 0.032 Uiso 1 1 calc R U . . .
C11 C 0.3965(3) 0.71392(19) 0.64657(16) 0.0236(6) Uani 1 1 d . . . . .
C12 C 0.3260(4) 0.7924(2) 0.62123(19) 0.0346(7) Uani 1 1 d . . . . .
H12 H 0.247306 0.786348 0.589367 0.042 Uiso 1 1 calc R U . . .
C13 C 0.3724(5) 0.8805(2) 0.6432(2) 0.0452(9) Uani 1 1 d . . . . .
H13 H 0.324817 0.935215 0.626863 0.054 Uiso 1 1 calc R U . . .
C14 C 0.4877(5) 0.8875(3) 0.6889(2) 0.0445(9) Uani 1 1 d . . . . .
H14 H 0.519862 0.947596 0.703507 0.053 Uiso 1 1 calc R U . . .
C15 C 0.5570(4) 0.8092(3) 0.71368(19) 0.0399(8) Uani 1 1 d . . . . .
H15 H 0.636431 0.815574 0.745086 0.048 Uiso 1 1 calc R U . . .
C16 C 0.5117(4) 0.7202(2) 0.69307(17) 0.0303(6) Uani 1 1 d . . . . .
H16 H 0.558290 0.665681 0.710372 0.036 Uiso 1 1 calc R U . . .
C21 C 0.1930(3) 0.33032(19) 0.56766(16) 0.0255(6) Uani 1 1 d . . . . .
H21 H 0.272039 0.284396 0.558134 0.031 Uiso 1 1 calc R U . . .
C22 C 0.1145(3) 0.3015(2) 0.63417(16) 0.0251(6) Uani 1 1 d . . . . .
C23 C 0.1063(3) 0.3580(2) 0.69394(18) 0.0284(6) Uani 1 1 d . . . . .
H23 H 0.150047 0.418091 0.693764 0.034 Uiso 1 1 calc R U . . .
C24 C 0.0341(4) 0.3267(3) 0.75389(18) 0.0354(7) Uani 1 1 d . . . . .
H24 H 0.028793 0.365471 0.794571 0.042 Uiso 1 1 calc R U . . .
C25 C -0.0301(4) 0.2390(3) 0.7544(2) 0.0404(8) Uani 1 1 d . . . . .
H25 H -0.078873 0.217413 0.795423 0.048 Uiso 1 1 calc R U . . .
C26 C -0.0227(5) 0.1829(3) 0.6946(2) 0.0482(10) Uani 1 1 d . . . . .
H26 H -0.067302 0.123037 0.694704 0.058 Uiso 1 1 calc R U . . .
C27 C 0.0493(4) 0.2135(2) 0.6347(2) 0.0403(8) Uani 1 1 d . . . . .
H27 H 0.054216 0.174652 0.594016 0.048 Uiso 1 1 calc R U . . .
C31 C 0.0998(3) 0.33860(19) 0.50259(16) 0.0268(6) Uani 1 1 d . . . . .
C32 C 0.1503(4) 0.3067(2) 0.43812(18) 0.0348(7) Uani 1 1 d . . . . .
H32 H 0.241370 0.276406 0.435378 0.042 Uiso 1 1 calc R U . . .
C33 C 0.0679(5) 0.3189(3) 0.37729(19) 0.0432(8) Uani 1 1 d . . . . .
H33 H 0.102884 0.297272 0.333049 0.052 Uiso 1 1 calc R U . . .
C34 C -0.0656(5) 0.3627(3) 0.3815(2) 0.0433(8) Uani 1 1 d . . . . .
H34 H -0.121900 0.370980 0.340033 0.052 Uiso 1 1 calc R U . . .
C35 C -0.1170(4) 0.3945(3) 0.4458(2) 0.0381(7) Uani 1 1 d . . . . .
H35 H -0.208498 0.424266 0.448475 0.046 Uiso 1 1 calc R U . . .
C36 C -0.0340(4) 0.3827(2) 0.50644(18) 0.0319(7) Uani 1 1 d . . . . .
H36 H -0.068842 0.404756 0.550590 0.038 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 1.437(2) . ?
S1 O1 1.440(2) . ?
S1 C11 1.771(3) . ?
S1 C2 1.870(3) . ?
S2 O4 1.431(3) . ?
S2 O3 1.439(3) . ?
S2 C3 1.768(4) . ?
S2 C2 1.855(3) . ?
O5 C1 1.199(4) . ?
O6 C1 1.324(4) . ?
O6 C21 1.475(3) . ?
C1 C2 1.553(4) . ?
C2 C4 1.517(4) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5 1.390(4) . ?
C4 C9 1.404(4) . ?
C5 C6 1.396(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.374(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.385(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.383(5) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C11 C12 1.384(5) . ?
C11 C16 1.386(5) . ?
C12 C13 1.395(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.378(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.374(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.395(5) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C21 C31 1.509(4) . ?
C21 C22 1.511(4) . ?
C21 H21 1.0000 . ?
C22 C23 1.393(5) . ?
C22 C27 1.396(4) . ?
C23 C24 1.391(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.389(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.390(7) . ?
C25 H25 0.9500 . ?
C26 C27 1.387(6) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C31 C32 1.384(5) . ?
C31 C36 1.392(5) . ?
C32 C33 1.393(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.388(7) . ?
C33 H33 0.9500 . ?
C34 C35 1.383(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.392(5) . ?
C35 H35 0.9500 . ?
C36 H36 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
O2 S1 O1 119.43(13) . . ?
O2 S1 C11 108.05(14) . . ?
O1 S1 C11 106.97(14) . . ?
O2 S1 C2 108.35(13) . . ?
O1 S1 C2 105.21(12) . . ?
C11 S1 C2 108.41(12) . . ?
O4 S2 O3 118.46(17) . . ?
O4 S2 C3 108.7(2) . . ?
O3 S2 C3 108.75(19) . . ?
O4 S2 C2 107.48(14) . . ?
O3 S2 C2 107.03(13) . . ?
C3 S2 C2 105.71(15) . . ?
C1 O6 C21 116.9(2) . . ?
O5 C1 O6 126.0(3) . . ?
O5 C1 C2 120.8(3) . . ?
O6 C1 C2 113.1(2) . . ?
C4 C2 C1 109.9(2) . . ?
C4 C2 S2 111.72(17) . . ?
C1 C2 S2 105.34(18) . . ?
C4 C2 S1 108.50(18) . . ?
C1 C2 S1 110.44(18) . . ?
S2 C2 S1 110.89(14) . . ?
S2 C3 H3A 109.5 . . ?
S2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
S2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 C4 C9 119.3(3) . . ?
C5 C4 C2 123.2(2) . . ?
C9 C4 C2 117.3(2) . . ?
C4 C5 C6 120.0(3) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C7 C6 C5 120.2(3) . . ?
C7 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C6 C7 C8 120.2(3) . . ?
C6 C7 H7 119.9 . . ?
C8 C7 H7 119.9 . . ?
C9 C8 C7 120.4(3) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C8 C9 C4 119.9(3) . . ?
C8 C9 H9 120.0 . . ?
C4 C9 H9 120.0 . . ?
C12 C11 C16 122.0(3) . . ?
C12 C11 S1 118.0(2) . . ?
C16 C11 S1 119.4(2) . . ?
C11 C12 C13 118.9(3) . . ?
C11 C12 H12 120.5 . . ?
C13 C12 H12 120.5 . . ?
C14 C13 C12 119.5(4) . . ?
C14 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
C15 C14 C13 121.1(3) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C14 C15 C16 120.5(3) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C11 C16 C15 118.0(3) . . ?
C11 C16 H16 121.0 . . ?
C15 C16 H16 121.0 . . ?
O6 C21 C31 107.5(2) . . ?
O6 C21 C22 107.4(2) . . ?
C31 C21 C22 115.3(3) . . ?
O6 C21 H21 108.8 . . ?
C31 C21 H21 108.8 . . ?
C22 C21 H21 108.8 . . ?
C23 C22 C27 119.6(3) . . ?
C23 C22 C21 123.0(3) . . ?
C27 C22 C21 117.4(3) . . ?
C24 C23 C22 120.2(3) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C25 C24 C23 120.1(3) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C24 C25 C26 119.7(3) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 H25 120.2 . . ?
C27 C26 C25 120.5(3) . . ?
C27 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C26 C27 C22 119.9(4) . . ?
C26 C27 H27 120.1 . . ?
C22 C27 H27 120.1 . . ?
C32 C31 C36 119.7(3) . . ?
C32 C31 C21 120.1(3) . . ?
C36 C31 C21 120.1(3) . . ?
C31 C32 C33 120.2(4) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
C34 C33 C32 119.8(3) . . ?
C34 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
C35 C34 C33 120.3(3) . . ?
C35 C34 H34 119.8 . . ?
C33 C34 H34 119.8 . . ?
C34 C35 C36 119.7(4) . . ?
C34 C35 H35 120.1 . . ?
C36 C35 H35 120.1 . . ?
C31 C36 C35 120.2(3) . . ?
C31 C36 H36 119.9 . . ?
C35 C36 H36 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
C21 O6 C1 O5 -2.5(4) . . . . ?
C21 O6 C1 C2 174.9(2) . . . . ?
O5 C1 C2 C4 -53.1(4) . . . . ?
O6 C1 C2 C4 129.3(2) . . . . ?
O5 C1 C2 S2 67.4(3) . . . . ?
O6 C1 C2 S2 -110.2(2) . . . . ?
O5 C1 C2 S1 -172.8(3) . . . . ?
O6 C1 C2 S1 9.6(3) . . . . ?
O4 S2 C2 C4 49.4(2) . . . . ?
O3 S2 C2 C4 -78.8(2) . . . . ?
C3 S2 C2 C4 165.4(2) . . . . ?
O4 S2 C2 C1 -69.9(2) . . . . ?
O3 S2 C2 C1 161.87(19) . . . . ?
C3 S2 C2 C1 46.1(2) . . . . ?
O4 S2 C2 S1 170.62(16) . . . . ?
O3 S2 C2 S1 42.37(19) . . . . ?
C3 S2 C2 S1 -73.4(2) . . . . ?
O2 S1 C2 C4 170.11(18) . . . . ?
O1 S1 C2 C4 -61.1(2) . . . . ?
C11 S1 C2 C4 53.1(2) . . . . ?
O2 S1 C2 C1 -69.3(2) . . . . ?
O1 S1 C2 C1 59.5(2) . . . . ?
C11 S1 C2 C1 173.64(19) . . . . ?
O2 S1 C2 S2 47.06(17) . . . . ?
O1 S1 C2 S2 175.86(13) . . . . ?
C11 S1 C2 S2 -69.98(17) . . . . ?
C1 C2 C4 C5 146.2(3) . . . . ?
S2 C2 C4 C5 29.6(3) . . . . ?
S1 C2 C4 C5 -93.0(3) . . . . ?
C1 C2 C4 C9 -39.7(3) . . . . ?
S2 C2 C4 C9 -156.2(2) . . . . ?
S1 C2 C4 C9 81.2(3) . . . . ?
C9 C4 C5 C6 0.9(4) . . . . ?
C2 C4 C5 C6 174.9(3) . . . . ?
C4 C5 C6 C7 -2.0(5) . . . . ?
C5 C6 C7 C8 1.7(5) . . . . ?
C6 C7 C8 C9 -0.4(6) . . . . ?
C7 C8 C9 C4 -0.7(5) . . . . ?
C5 C4 C9 C8 0.5(5) . . . . ?
C2 C4 C9 C8 -173.9(3) . . . . ?
O2 S1 C11 C12 -8.5(3) . . . . ?
O1 S1 C11 C12 -138.2(3) . . . . ?
C2 S1 C11 C12 108.8(3) . . . . ?
O2 S1 C11 C16 162.8(2) . . . . ?
O1 S1 C11 C16 33.0(3) . . . . ?
C2 S1 C11 C16 -80.0(3) . . . . ?
C16 C11 C12 C13 0.0(5) . . . . ?
S1 C11 C12 C13 171.0(3) . . . . ?
C11 C12 C13 C14 0.7(6) . . . . ?
C12 C13 C14 C15 -0.6(6) . . . . ?
C13 C14 C15 C16 -0.1(5) . . . . ?
C12 C11 C16 C15 -0.7(5) . . . . ?
S1 C11 C16 C15 -171.5(2) . . . . ?
C14 C15 C16 C11 0.7(5) . . . . ?
C1 O6 C21 C31 -90.0(3) . . . . ?
C1 O6 C21 C22 145.5(3) . . . . ?
O6 C21 C22 C23 1.9(4) . . . . ?
C31 C21 C22 C23 -117.8(3) . . . . ?
O6 C21 C22 C27 -177.5(3) . . . . ?
C31 C21 C22 C27 62.8(4) . . . . ?
C27 C22 C23 C24 0.4(5) . . . . ?
C21 C22 C23 C24 -179.1(3) . . . . ?
C22 C23 C24 C25 0.0(5) . . . . ?
C23 C24 C25 C26 -0.4(5) . . . . ?
C24 C25 C26 C27 0.5(6) . . . . ?
C25 C26 C27 C22 -0.2(6) . . . . ?
C23 C22 C27 C26 -0.2(5) . . . . ?
C21 C22 C27 C26 179.2(4) . . . . ?
O6 C21 C31 C32 101.0(3) . . . . ?
C22 C21 C31 C32 -139.3(3) . . . . ?
O6 C21 C31 C36 -75.6(3) . . . . ?
C22 C21 C31 C36 44.1(4) . . . . ?
C36 C31 C32 C33 0.2(5) . . . . ?
C21 C31 C32 C33 -176.4(3) . . . . ?
C31 C32 C33 C34 -0.3(5) . . . . ?
C32 C33 C34 C35 0.1(6) . . . . ?
C33 C34 C35 C36 0.2(6) . . . . ?
C32 C31 C36 C35 0.1(5) . . . . ?
C21 C31 C36 C35 176.8(3) . . . . ?
C34 C35 C36 C31 -0.4(5) . . . . ?

_refine_diff_density_max         0.307
_refine_diff_density_min         -0.316
_refine_diff_density_rms         0.071



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DCM, PE'
