# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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 1935026'
loop_
_audit_author_name
_audit_author_address
'Zhao Chen'
;Jiangxi Key Laboratory of Organic Chemistry, Jiangxi Science and Technology Normal University
China
;
_audit_update_record             
;
2019-06-19 deposited with the CCDC.	2019-08-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H24 S2'
_chemical_formula_weight         496.65

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'
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                   9.5899(10)
_cell_length_b                   10.0614(10)
_cell_length_c                   14.8767(15)
_cell_angle_alpha                108.0500(10)
_cell_angle_beta                 104.7140(10)
_cell_angle_gamma                91.5680(10)
_cell_volume                     1311.2(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4350
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      27.15

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_F_000             520
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.190
_exptl_absorpt_coefficient_mu    0.224
_shelx_estimated_absorpt_T_min   0.944
_shelx_estimated_absorpt_T_max   0.959
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_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            9893
_diffrn_reflns_av_unetI/netI     0.0315
_diffrn_reflns_av_R_equivalents  0.0244
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.897
_diffrn_reflns_theta_max         25.997
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             5103
_reflns_number_gt                4003
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.1053P)²+0.8822P] 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     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_extinction_coef       0.059(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5103
_refine_ls_number_parameters     345
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.0735
_refine_ls_R_factor_gt           0.0589
_refine_ls_wR_factor_ref         0.1912
_refine_ls_wR_factor_gt          0.1747
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C34 C 0.6885(6) 1.4201(3) 0.5727(3) 0.0778(12) Uani 1 1 d . . . . .
H34 H 0.665711 1.510072 0.600983 0.093 Uiso 1 1 calc R U . . .
C24 C 1.1412(10) 0.0348(13) 0.3063(9) 0.053(2) Uani 0.67(3) 1 d . . P A 1
H24 H 1.186244 -0.046672 0.291006 0.064 Uiso 0.67(3) 1 calc R U P A 1
C1 C 0.3503(4) 0.0845(3) 0.0161(3) 0.0649(9) Uani 1 1 d . . . . .
H1A H 0.336443 -0.012411 -0.014945 0.078 Uiso 1 1 calc R U . . .
C2 C 0.3388(3) 0.1729(3) -0.0382(2) 0.0544(8) Uani 1 1 d . . . . .
H2A H 0.316563 0.136156 -0.106418 0.065 Uiso 1 1 calc R U . . .
C3 C 0.3603(3) 0.3169(3) 0.0079(2) 0.0441(6) Uani 1 1 d . . . . .
H3A H 0.351232 0.376227 -0.029808 0.053 Uiso 1 1 calc R U . . .
C4 C 0.3950(3) 0.3744(3) 0.10935(19) 0.0381(6) Uani 1 1 d . . . . .
C5 C 0.4050(4) 0.2836(3) 0.1643(2) 0.0585(8) Uani 1 1 d . . . . .
H5A H 0.426860 0.319560 0.232535 0.070 Uiso 1 1 calc R U . . .
C6 C 0.3822(5) 0.1390(3) 0.1166(3) 0.0739(10) Uani 1 1 d . . . . .
H6A H 0.388602 0.078377 0.153338 0.089 Uiso 1 1 calc R U . . .
C7 C 0.4207(3) 0.5310(2) 0.15809(18) 0.0353(5) Uani 1 1 d . . . . .
C8 C 0.2930(2) 0.6059(2) 0.13022(16) 0.0339(5) Uani 1 1 d . . . . .
C9 C 0.1589(3) 0.5599(3) 0.1366(2) 0.0456(6) Uani 1 1 d . . . . .
H9A H 0.150395 0.483065 0.157851 0.055 Uiso 1 1 calc R U . . .
C10 C 0.0373(3) 0.6273(3) 0.1116(2) 0.0562(8) Uani 1 1 d . . . . .
H10A H -0.051281 0.596264 0.117271 0.067 Uiso 1 1 calc R U . . .
C11 C 0.0474(3) 0.7391(3) 0.0785(2) 0.0520(7) Uani 1 1 d . . . . .
H11A H -0.034007 0.783824 0.061502 0.062 Uiso 1 1 calc R U . . .
C12 C 0.1792(3) 0.7847(3) 0.0708(2) 0.0464(6) Uani 1 1 d . . . . .
H12A H 0.186052 0.860259 0.048089 0.056 Uiso 1 1 calc R U . . .
C13 C 0.3013(3) 0.7202(3) 0.09629(18) 0.0387(6) Uani 1 1 d . . . . .
H13A H 0.389421 0.752876 0.090870 0.046 Uiso 1 1 calc R U . . .
C14 C 0.5494(2) 0.5948(2) 0.22275(17) 0.0329(5) Uani 1 1 d . . . . .
C15 C 0.6714(2) 0.5083(2) 0.24440(17) 0.0324(5) Uani 1 1 d . . . . .
C16 C 0.7287(3) 0.4263(3) 0.17167(18) 0.0376(6) Uani 1 1 d . . . . .
H16A H 0.695502 0.428392 0.107747 0.045 Uiso 1 1 calc R U . . .
C17 C 0.8350(3) 0.3413(3) 0.19331(18) 0.0382(6) Uani 1 1 d . . . . .
H17A H 0.873031 0.288440 0.143688 0.046 Uiso 1 1 calc R U . . .
C18 C 0.8858(2) 0.3333(2) 0.28752(17) 0.0341(5) Uani 1 1 d . . . . .
C19 C 0.8298(3) 0.4190(3) 0.36111(18) 0.0393(6) Uani 1 1 d . . . . .
H19A H 0.862818 0.417414 0.425149 0.047 Uiso 1 1 calc R U . . .
C20 C 0.7263(3) 0.5057(3) 0.33978(18) 0.0384(6) Uani 1 1 d . . . . .
H20A H 0.692709 0.563453 0.390083 0.046 Uiso 1 1 calc R U . . .
C21 C 0.9932(3) 0.2397(3) 0.31133(19) 0.0389(6) Uani 1 1 d . . . . .
C22 C 1.0779(3) 0.2439(3) 0.4028(2) 0.0437(6) Uani 1 1 d . . . . .
H22A H 1.077871 0.312318 0.461573 0.052 Uiso 1 1 calc R U . . .
C23 C 1.1651(3) 0.1307(4) 0.3962(2) 0.0583(8) Uani 1 1 d . . . . .
H23A H 1.234185 0.123614 0.450603 0.070 Uiso 1 1 calc R U . A 1
C25 C 0.5814(2) 0.7469(2) 0.28220(16) 0.0320(5) Uani 1 1 d . . . . .
C26 C 0.4800(3) 0.8224(3) 0.32385(17) 0.0360(5) Uani 1 1 d . . . . .
H26A H 0.387490 0.778092 0.311596 0.043 Uiso 1 1 calc R U . . .
C27 C 0.5153(3) 0.9615(3) 0.38282(18) 0.0381(6) Uani 1 1 d . . . . .
H27A H 0.445693 1.009406 0.409157 0.046 Uiso 1 1 calc R U . . .
C28 C 0.6530(3) 1.0317(2) 0.40375(17) 0.0358(5) Uani 1 1 d . . . . .
C29 C 0.7542(3) 0.9576(3) 0.36170(19) 0.0414(6) Uani 1 1 d . . . . .
H29A H 0.846316 1.002364 0.373521 0.050 Uiso 1 1 calc R U . . .
C30 C 0.7188(3) 0.8180(3) 0.30255(19) 0.0397(6) Uani 1 1 d . . . . .
H30A H 0.788179 0.770467 0.275722 0.048 Uiso 1 1 calc R U . . .
C31 C 0.6921(3) 1.1759(3) 0.47368(19) 0.0425(6) Uani 1 1 d . U . . .
C32 C 0.8345(3) 1.2326(2) 0.55160(16) 0.0311(5) Uani 1 1 d . U . . .
H32 H 0.915697 1.185576 0.564059 0.037 Uiso 1 1 calc R U . . .
C33 C 0.8167(5) 1.3768(4) 0.6028(3) 0.0746(12) Uani 1 1 d . U . . .
H33A H 0.891094 1.435963 0.654128 0.090 Uiso 1 1 calc R U . . .
S1 S 1.0119(5) 0.0884(3) 0.2231(3) 0.0546(12) Uani 0.67(3) 1 d . . P A 1
S2 S 0.57526(12) 1.29920(9) 0.48100(8) 0.0726(3) Uani 1 1 d . U . . .
S1' S 1.048(3) 0.123(4) 0.2176(8) 0.109(6) Uani 0.33(3) 1 d . . P A 2
C24' C 1.155(4) 0.075(3) 0.297(3) 0.097(10) Uani 0.33(3) 1 d . . P A 2
H24' H 1.213794 0.006486 0.277046 0.117 Uiso 0.33(3) 1 calc R U P A 2


_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
C34 C33 1.331(6) . ?
C34 S2 1.633(5) . ?
C34 H34 0.9300 . ?
C24 C23 1.343(12) . ?
C24 S1 1.740(10) . ?
C24 H24 0.9300 . ?
C1 C2 1.365(5) . ?
C1 C6 1.371(5) . ?
C1 H1A 0.9300 . ?
C2 C3 1.381(4) . ?
C2 H2A 0.9300 . ?
C3 C4 1.384(4) . ?
C3 H3A 0.9300 . ?
C4 C5 1.393(4) . ?
C4 C7 1.500(3) . ?
C5 C6 1.391(4) . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9300 . ?
C7 C14 1.353(3) . ?
C7 C8 1.492(3) . ?
C8 C9 1.391(3) . ?
C8 C13 1.400(4) . ?
C9 C10 1.393(4) . ?
C9 H9A 0.9300 . ?
C10 C11 1.370(5) . ?
C10 H10A 0.9300 . ?
C11 C12 1.377(4) . ?
C11 H11A 0.9300 . ?
C12 C13 1.380(4) . ?
C12 H12A 0.9300 . ?
C13 H13A 0.9300 . ?
C14 C25 1.488(3) . ?
C14 C15 1.506(3) . ?
C15 C16 1.388(3) . ?
C15 C20 1.391(3) . ?
C16 C17 1.388(3) . ?
C16 H16A 0.9300 . ?
C17 C18 1.390(3) . ?
C17 H17A 0.9300 . ?
C18 C19 1.404(3) . ?
C18 C21 1.465(3) . ?
C19 C20 1.380(3) . ?
C19 H19A 0.9300 . ?
C20 H20A 0.9300 . ?
C21 C22 1.384(4) . ?
C21 S1 1.724(4) . ?
C21 S1' 1.728(10) . ?
C22 C23 1.425(4) . ?
C22 H22A 0.9300 . ?
C23 C24' 1.38(4) . ?
C23 H23A 0.9300 . ?
C25 C30 1.397(3) . ?
C25 C26 1.400(3) . ?
C26 C27 1.381(3) . ?
C26 H26A 0.9300 . ?
C27 C28 1.394(4) . ?
C27 H27A 0.9300 . ?
C28 C29 1.396(3) . ?
C28 C31 1.471(3) . ?
C29 C30 1.385(3) . ?
C29 H29A 0.9300 . ?
C30 H30A 0.9300 . ?
C31 C32 1.509(4) . ?
C31 S2 1.691(3) . ?
C32 C33 1.453(4) . ?
C32 H32 0.9300 . ?
C33 H33A 0.9300 . ?
S1' C24' 1.57(3) . ?
C24' H24' 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
C33 C34 S2 113.1(3) . . ?
C33 C34 H34 123.4 . . ?
S2 C34 H34 123.4 . . ?
C23 C24 S1 108.8(7) . . ?
C23 C24 H24 125.6 . . ?
S1 C24 H24 125.6 . . ?
C2 C1 C6 119.9(3) . . ?
C2 C1 H1A 120.1 . . ?
C6 C1 H1A 120.1 . . ?
C1 C2 C3 120.1(3) . . ?
C1 C2 H2A 120.0 . . ?
C3 C2 H2A 120.0 . . ?
C2 C3 C4 121.1(3) . . ?
C2 C3 H3A 119.4 . . ?
C4 C3 H3A 119.4 . . ?
C3 C4 C5 118.5(2) . . ?
C3 C4 C7 120.3(2) . . ?
C5 C4 C7 121.2(2) . . ?
C6 C5 C4 119.6(3) . . ?
C6 C5 H5A 120.2 . . ?
C4 C5 H5A 120.2 . . ?
C1 C6 C5 120.8(3) . . ?
C1 C6 H6A 119.6 . . ?
C5 C6 H6A 119.6 . . ?
C14 C7 C8 124.5(2) . . ?
C14 C7 C4 121.3(2) . . ?
C8 C7 C4 114.19(19) . . ?
C9 C8 C13 118.0(2) . . ?
C9 C8 C7 119.1(2) . . ?
C13 C8 C7 122.9(2) . . ?
C8 C9 C10 120.8(3) . . ?
C8 C9 H9A 119.6 . . ?
C10 C9 H9A 119.6 . . ?
C11 C10 C9 120.4(3) . . ?
C11 C10 H10A 119.8 . . ?
C9 C10 H10A 119.8 . . ?
C10 C11 C12 119.3(3) . . ?
C10 C11 H11A 120.3 . . ?
C12 C11 H11A 120.3 . . ?
C11 C12 C13 121.2(3) . . ?
C11 C12 H12A 119.4 . . ?
C13 C12 H12A 119.4 . . ?
C12 C13 C8 120.3(2) . . ?
C12 C13 H13A 119.9 . . ?
C8 C13 H13A 119.9 . . ?
C7 C14 C25 125.5(2) . . ?
C7 C14 C15 119.8(2) . . ?
C25 C14 C15 114.55(19) . . ?
C16 C15 C20 118.2(2) . . ?
C16 C15 C14 122.4(2) . . ?
C20 C15 C14 119.4(2) . . ?
C17 C16 C15 120.7(2) . . ?
C17 C16 H16A 119.6 . . ?
C15 C16 H16A 119.6 . . ?
C16 C17 C18 121.5(2) . . ?
C16 C17 H17A 119.3 . . ?
C18 C17 H17A 119.3 . . ?
C17 C18 C19 117.4(2) . . ?
C17 C18 C21 122.6(2) . . ?
C19 C18 C21 120.0(2) . . ?
C20 C19 C18 120.9(2) . . ?
C20 C19 H19A 119.5 . . ?
C18 C19 H19A 119.5 . . ?
C19 C20 C15 121.2(2) . . ?
C19 C20 H20A 119.4 . . ?
C15 C20 H20A 119.4 . . ?
C22 C21 C18 128.5(2) . . ?
C22 C21 S1 109.7(2) . . ?
C18 C21 S1 121.3(2) . . ?
C22 C21 S1' 111.5(4) . . ?
C18 C21 S1' 119.2(5) . . ?
C21 C22 C23 111.9(2) . . ?
C21 C22 H22A 124.1 . . ?
C23 C22 H22A 124.1 . . ?
C24 C23 C22 115.7(5) . . ?
C24' C23 C22 104.3(11) . . ?
C24 C23 H23A 122.2 . . ?
C22 C23 H23A 122.2 . . ?
C30 C25 C26 117.4(2) . . ?
C30 C25 C14 120.2(2) . . ?
C26 C25 C14 122.3(2) . . ?
C27 C26 C25 121.0(2) . . ?
C27 C26 H26A 119.5 . . ?
C25 C26 H26A 119.5 . . ?
C26 C27 C28 121.4(2) . . ?
C26 C27 H27A 119.3 . . ?
C28 C27 H27A 119.3 . . ?
C27 C28 C29 117.9(2) . . ?
C27 C28 C31 120.4(2) . . ?
C29 C28 C31 121.6(2) . . ?
C30 C29 C28 120.7(2) . . ?
C30 C29 H29A 119.7 . . ?
C28 C29 H29A 119.7 . . ?
C29 C30 C25 121.6(2) . . ?
C29 C30 H30A 119.2 . . ?
C25 C30 H30A 119.2 . . ?
C28 C31 C32 126.1(2) . . ?
C28 C31 S2 123.2(2) . . ?
C32 C31 S2 110.62(17) . . ?
C33 C32 C31 104.7(3) . . ?
C33 C32 H32 127.7 . . ?
C31 C32 H32 127.7 . . ?
C34 C33 C32 116.7(3) . . ?
C34 C33 H33A 121.6 . . ?
C32 C33 H33A 121.6 . . ?
C21 S1 C24 93.7(5) . . ?
C34 S2 C31 94.88(19) . . ?
C24' S1' C21 88.3(13) . . ?
C23 C24' S1' 123(2) . . ?
C23 C24' H24' 118.7 . . ?
S1' C24' H24' 118.7 . . ?

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
C6 C1 C2 C3 0.4(5) . . . . ?
C1 C2 C3 C4 0.7(4) . . . . ?
C2 C3 C4 C5 -1.3(4) . . . . ?
C2 C3 C4 C7 178.8(2) . . . . ?
C3 C4 C5 C6 0.9(5) . . . . ?
C7 C4 C5 C6 -179.2(3) . . . . ?
C2 C1 C6 C5 -0.8(6) . . . . ?
C4 C5 C6 C1 0.2(6) . . . . ?
C3 C4 C7 C14 -120.0(3) . . . . ?
C5 C4 C7 C14 60.1(4) . . . . ?
C3 C4 C7 C8 61.1(3) . . . . ?
C5 C4 C7 C8 -118.8(3) . . . . ?
C14 C7 C8 C9 -127.9(3) . . . . ?
C4 C7 C8 C9 50.9(3) . . . . ?
C14 C7 C8 C13 53.0(3) . . . . ?
C4 C7 C8 C13 -128.1(2) . . . . ?
C13 C8 C9 C10 -1.1(4) . . . . ?
C7 C8 C9 C10 179.8(2) . . . . ?
C8 C9 C10 C11 1.1(4) . . . . ?
C9 C10 C11 C12 -0.3(5) . . . . ?
C10 C11 C12 C13 -0.4(4) . . . . ?
C11 C12 C13 C8 0.3(4) . . . . ?
C9 C8 C13 C12 0.4(4) . . . . ?
C7 C8 C13 C12 179.5(2) . . . . ?
C8 C7 C14 C25 5.0(4) . . . . ?
C4 C7 C14 C25 -173.7(2) . . . . ?
C8 C7 C14 C15 -179.3(2) . . . . ?
C4 C7 C14 C15 1.9(4) . . . . ?
C7 C14 C15 C16 59.1(3) . . . . ?
C25 C14 C15 C16 -124.9(2) . . . . ?
C7 C14 C15 C20 -118.7(3) . . . . ?
C25 C14 C15 C20 57.4(3) . . . . ?
C20 C15 C16 C17 1.8(4) . . . . ?
C14 C15 C16 C17 -176.0(2) . . . . ?
C15 C16 C17 C18 1.1(4) . . . . ?
C16 C17 C18 C19 -2.5(4) . . . . ?
C16 C17 C18 C21 177.2(2) . . . . ?
C17 C18 C19 C20 1.1(4) . . . . ?
C21 C18 C19 C20 -178.6(2) . . . . ?
C18 C19 C20 C15 1.7(4) . . . . ?
C16 C15 C20 C19 -3.1(4) . . . . ?
C14 C15 C20 C19 174.7(2) . . . . ?
C17 C18 C21 C22 163.2(3) . . . . ?
C19 C18 C21 C22 -17.1(4) . . . . ?
C17 C18 C21 S1 -25.9(4) . . . . ?
C19 C18 C21 S1 153.9(3) . . . . ?
C17 C18 C21 S1' -5.8(18) . . . . ?
C19 C18 C21 S1' 173.9(18) . . . . ?
C18 C21 C22 C23 177.4(3) . . . . ?
S1 C21 C22 C23 5.6(3) . . . . ?
S1' C21 C22 C23 -12.9(18) . . . . ?
S1 C24 C23 C22 3.1(9) . . . . ?
C21 C22 C23 C24 -5.8(7) . . . . ?
C21 C22 C23 C24' 12.5(18) . . . . ?
C7 C14 C25 C30 -144.8(3) . . . . ?
C15 C14 C25 C30 39.4(3) . . . . ?
C7 C14 C25 C26 38.5(4) . . . . ?
C15 C14 C25 C26 -137.3(2) . . . . ?
C30 C25 C26 C27 -0.1(4) . . . . ?
C14 C25 C26 C27 176.7(2) . . . . ?
C25 C26 C27 C28 -0.5(4) . . . . ?
C26 C27 C28 C29 1.1(4) . . . . ?
C26 C27 C28 C31 -174.6(2) . . . . ?
C27 C28 C29 C30 -1.1(4) . . . . ?
C31 C28 C29 C30 174.5(2) . . . . ?
C28 C29 C30 C25 0.5(4) . . . . ?
C26 C25 C30 C29 0.1(4) . . . . ?
C14 C25 C30 C29 -176.7(2) . . . . ?
C27 C28 C31 C32 137.8(3) . . . . ?
C29 C28 C31 C32 -37.7(4) . . . . ?
C27 C28 C31 S2 -38.2(3) . . . . ?
C29 C28 C31 S2 146.2(2) . . . . ?
C28 C31 C32 C33 -177.9(2) . . . . ?
S2 C31 C32 C33 -1.4(2) . . . . ?
S2 C34 C33 C32 -0.6(4) . . . . ?
C31 C32 C33 C34 1.3(4) . . . . ?
C22 C21 S1 C24 -3.4(4) . . . . ?
C18 C21 S1 C24 -175.9(4) . . . . ?
C23 C24 S1 C21 0.2(7) . . . . ?
C33 C34 S2 C31 -0.2(3) . . . . ?
C28 C31 S2 C34 177.6(2) . . . . ?
C32 C31 S2 C34 1.0(2) . . . . ?
C22 C21 S1' C24' 7.1(17) . . . . ?
C18 C21 S1' C24' 177.8(12) . . . . ?
C22 C23 C24' S1' -8(2) . . . . ?
C21 S1' C24' C23 1(2) . . . . ?

_refine_diff_density_max         0.881
_refine_diff_density_min         -0.621
_refine_diff_density_rms         0.061

####################################################################### 
# 
# 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_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1935027'
loop_
_audit_author_name
_audit_author_address
'Zhao Chen'
;Jiangxi Key Laboratory of Organic Chemistry, Jiangxi Science and Technology Normal University
China
;
_audit_update_record             
;
2019-06-19 deposited with the CCDC.	2019-08-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H24 O2 S2'
_chemical_formula_weight         552.67

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      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                   9.0738(19)
_cell_length_b                   11.139(2)
_cell_length_c                   28.078(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2837.9(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2969
_cell_measurement_theta_min      2.90
_cell_measurement_theta_max      21.56

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_F_000             1152
_exptl_transmission_factor_min   0.6566
_exptl_transmission_factor_max   0.7456
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    0.220
_shelx_estimated_absorpt_T_min   0.947
_shelx_estimated_absorpt_T_max   0.976
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_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            17176
_diffrn_reflns_av_unetI/netI     0.0987
_diffrn_reflns_av_R_equivalents  0.0696
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         2.673
_diffrn_reflns_theta_max         27.558
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6468
_reflns_number_gt                3699
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.763
_reflns_Friedel_fraction_max     0.981
_reflns_Friedel_fraction_full    1.000

_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.0346P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 1134 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.03(5)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         6468
_refine_ls_number_parameters     361
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1181
_refine_ls_R_factor_gt           0.0474
_refine_ls_wR_factor_ref         0.0938
_refine_ls_wR_factor_gt          0.0756
_refine_ls_goodness_of_fit_ref   0.928
_refine_ls_restrained_S_all      0.928
_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
C1 C 0.4879(5) 0.0651(4) 0.52620(18) 0.0621(13) Uani 1 1 d . . . . .
H1A H 0.491912 -0.011015 0.539780 0.075 Uiso 1 1 calc R U . . .
O1 O 0.8449(5) 1.2325(3) 0.33140(16) 0.1143(15) Uani 1 1 d . . . . .
S1 S 0.70031(13) 0.98882(10) 0.35078(4) 0.0592(3) Uani 1 1 d . . . . .
C2 C 0.5475(5) 0.0852(4) 0.48188(17) 0.0567(12) Uani 1 1 d . . . . .
H2A H 0.591777 0.022435 0.465353 0.068 Uiso 1 1 calc R U . . .
O2 O 0.0289(4) 0.0519(3) 0.13700(11) 0.0739(10) Uani 1 1 d . . . . .
S2 S 0.16075(13) 0.13443(9) 0.23042(3) 0.0493(3) Uani 1 1 d . . . . .
C3 C 0.5418(4) 0.1982(3) 0.46191(14) 0.0448(10) Uani 1 1 d . . . . .
H3A H 0.581996 0.210695 0.431844 0.054 Uiso 1 1 calc R U . . .
C4 C 0.4771(4) 0.2938(3) 0.48587(13) 0.0347(9) Uani 1 1 d . . . . .
C5 C 0.4183(4) 0.2717(4) 0.53085(13) 0.0427(10) Uani 1 1 d . . . . .
H5A H 0.375717 0.334198 0.547959 0.051 Uiso 1 1 calc R U . . .
C6 C 0.4225(5) 0.1581(4) 0.55021(15) 0.0550(12) Uani 1 1 d . . . . .
H6A H 0.380569 0.144417 0.579937 0.066 Uiso 1 1 calc R U . . .
C7 C 0.4736(4) 0.4167(3) 0.46489(13) 0.0338(9) Uani 1 1 d . . . . .
C8 C 0.5076(4) 0.5158(3) 0.49869(12) 0.0370(9) Uani 1 1 d . . . . .
C9 C 0.6338(4) 0.5138(4) 0.52685(13) 0.0465(10) Uani 1 1 d . . . . .
H9A H 0.698620 0.449281 0.524869 0.056 Uiso 1 1 calc R U . . .
C10 C 0.6632(6) 0.6072(4) 0.55768(14) 0.0643(13) Uani 1 1 d . . . . .
H10A H 0.748393 0.605509 0.576063 0.077 Uiso 1 1 calc R U . . .
C11 C 0.5684(7) 0.7024(4) 0.56156(17) 0.0717(15) Uani 1 1 d . . . . .
H11A H 0.589209 0.764733 0.582557 0.086 Uiso 1 1 calc R U . . .
C12 C 0.4427(6) 0.7057(4) 0.53440(16) 0.0616(13) Uani 1 1 d . . . . .
H12A H 0.378097 0.770146 0.537089 0.074 Uiso 1 1 calc R U . . .
C13 C 0.4121(5) 0.6134(3) 0.50311(13) 0.0461(11) Uani 1 1 d . . . . .
H13A H 0.326899 0.616361 0.484743 0.055 Uiso 1 1 calc R U . . .
C14 C 0.4390(4) 0.4393(3) 0.41886(12) 0.0347(9) Uani 1 1 d . . . . .
C15 C 0.4699(4) 0.5591(3) 0.39692(12) 0.0352(9) Uani 1 1 d . . . . .
C16 C 0.3625(4) 0.6215(3) 0.37120(12) 0.0398(9) Uani 1 1 d . . . . .
H16A H 0.268504 0.589004 0.368350 0.048 Uiso 1 1 calc R U . . .
C17 C 0.3930(4) 0.7299(3) 0.35005(13) 0.0400(10) Uani 1 1 d . . . . .
H17A H 0.319032 0.770235 0.333639 0.048 Uiso 1 1 calc R U . . .
C18 C 0.5329(4) 0.7802(3) 0.35284(12) 0.0366(9) Uani 1 1 d . . . . .
C19 C 0.6401(5) 0.7187(4) 0.37802(13) 0.0460(10) Uani 1 1 d . . . . .
H19A H 0.734309 0.751102 0.380413 0.055 Uiso 1 1 calc R U . . .
C20 C 0.6095(4) 0.6096(4) 0.39975(13) 0.0431(10) Uani 1 1 d . . . . .
H20A H 0.683399 0.569851 0.416417 0.052 Uiso 1 1 calc R U . . .
C21 C 0.5672(4) 0.8943(3) 0.32891(13) 0.0396(10) Uani 1 1 d . . . . .
C22 C 0.5096(5) 0.9393(4) 0.28778(14) 0.0489(11) Uani 1 1 d . . . . .
H22A H 0.434221 0.901950 0.270938 0.059 Uiso 1 1 calc R U . . .
C23 C 0.5749(5) 1.0471(4) 0.27332(15) 0.0558(12) Uani 1 1 d . . . . .
H23A H 0.548779 1.087765 0.245643 0.067 Uiso 1 1 calc R U . . .
C24 C 0.6797(5) 1.0860(4) 0.30380(15) 0.0503(11) Uani 1 1 d . . . . .
C25 C 0.7621(6) 1.1968(5) 0.3008(2) 0.0770(16) Uani 1 1 d . . . . .
H25A H 0.750631 1.243538 0.273658 0.092 Uiso 1 1 calc R U . . .
C26 C 0.3711(4) 0.3495(3) 0.38645(12) 0.0335(9) Uani 1 1 d . . . . .
C27 C 0.2610(4) 0.2715(3) 0.40173(13) 0.0376(10) Uani 1 1 d . . . . .
H27A H 0.231164 0.273373 0.433409 0.045 Uiso 1 1 calc R U . . .
C28 C 0.1954(4) 0.1918(3) 0.37088(13) 0.0389(10) Uani 1 1 d . . . . .
H28A H 0.122888 0.140017 0.382169 0.047 Uiso 1 1 calc R U . . .
C29 C 0.2353(4) 0.1872(3) 0.32338(12) 0.0366(9) Uani 1 1 d . . . . .
C30 C 0.3428(5) 0.2666(3) 0.30776(12) 0.0420(10) Uani 1 1 d . . . . .
H30A H 0.370640 0.265962 0.275880 0.050 Uiso 1 1 calc R U . . .
C31 C 0.4090(4) 0.3462(3) 0.33847(13) 0.0408(10) Uani 1 1 d . . . . .
H31A H 0.480292 0.398725 0.326978 0.049 Uiso 1 1 calc R U . . .
C32 C 0.1621(4) 0.1041(3) 0.29035(12) 0.0398(9) Uani 1 1 d . . . . .
C33 C 0.0871(4) 0.0008(4) 0.29981(14) 0.0513(11) Uani 1 1 d . . . . .
H33A H 0.077139 -0.031299 0.330215 0.062 Uiso 1 1 calc R U . . .
C34 C 0.0268(5) -0.0518(4) 0.25915(17) 0.0583(12) Uani 1 1 d . . . . .
H34A H -0.027968 -0.122417 0.259818 0.070 Uiso 1 1 calc R U . . .
C35 C 0.0556(4) 0.0098(4) 0.21853(14) 0.0455(10) Uani 1 1 d . . . . .
C36 C 0.0054(5) -0.0140(4) 0.17065(17) 0.0593(13) Uani 1 1 d . . . . .
H36A H -0.047991 -0.083954 0.165237 0.071 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
C1 C2 1.375(6) . ?
C1 C6 1.372(6) . ?
C1 H1A 0.9300 . ?
O1 C25 1.208(6) . ?
S1 C21 1.716(4) . ?
S1 C24 1.717(4) . ?
C2 C3 1.379(5) . ?
C2 H2A 0.9300 . ?
O2 C36 1.216(5) . ?
S2 C32 1.716(4) . ?
S2 C35 1.717(4) . ?
C3 C4 1.389(5) . ?
C3 H3A 0.9300 . ?
C4 C5 1.393(5) . ?
C4 C7 1.491(5) . ?
C5 C6 1.377(5) . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9300 . ?
C7 C14 1.354(5) . ?
C7 C8 1.488(5) . ?
C8 C9 1.392(5) . ?
C8 C13 1.396(5) . ?
C9 C10 1.379(5) . ?
C9 H9A 0.9300 . ?
C10 C11 1.370(6) . ?
C10 H10A 0.9300 . ?
C11 C12 1.372(6) . ?
C11 H11A 0.9300 . ?
C12 C13 1.380(5) . ?
C12 H12A 0.9300 . ?
C13 H13A 0.9300 . ?
C14 C26 1.486(5) . ?
C14 C15 1.497(5) . ?
C15 C20 1.388(5) . ?
C15 C16 1.398(5) . ?
C16 C17 1.374(5) . ?
C16 H16A 0.9300 . ?
C17 C18 1.389(5) . ?
C17 H17A 0.9300 . ?
C18 C19 1.384(5) . ?
C18 C21 1.471(5) . ?
C19 C20 1.388(5) . ?
C19 H19A 0.9300 . ?
C20 H20A 0.9300 . ?
C21 C22 1.363(5) . ?
C22 C23 1.399(5) . ?
C22 H22A 0.9300 . ?
C23 C24 1.351(5) . ?
C23 H23A 0.9300 . ?
C24 C25 1.445(6) . ?
C25 H25A 0.9300 . ?
C26 C27 1.391(5) . ?
C26 C31 1.391(5) . ?
C27 C28 1.376(5) . ?
C27 H27A 0.9300 . ?
C28 C29 1.383(5) . ?
C28 H28A 0.9300 . ?
C29 C30 1.388(5) . ?
C29 C32 1.469(5) . ?
C30 C31 1.375(5) . ?
C30 H30A 0.9300 . ?
C31 H31A 0.9300 . ?
C32 C33 1.363(5) . ?
C33 C34 1.395(5) . ?
C33 H33A 0.9300 . ?
C34 C35 1.357(5) . ?
C34 H34A 0.9300 . ?
C35 C36 1.444(5) . ?
C36 H36A 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
C2 C1 C6 119.5(4) . . ?
C2 C1 H1A 120.3 . . ?
C6 C1 H1A 120.3 . . ?
C21 S1 C24 92.0(2) . . ?
C1 C2 C3 120.1(4) . . ?
C1 C2 H2A 119.9 . . ?
C3 C2 H2A 119.9 . . ?
C32 S2 C35 92.0(2) . . ?
C2 C3 C4 121.2(4) . . ?
C2 C3 H3A 119.4 . . ?
C4 C3 H3A 119.4 . . ?
C3 C4 C5 117.8(4) . . ?
C3 C4 C7 121.4(3) . . ?
C5 C4 C7 120.8(4) . . ?
C6 C5 C4 120.6(4) . . ?
C6 C5 H5A 119.7 . . ?
C4 C5 H5A 119.7 . . ?
C1 C6 C5 120.8(4) . . ?
C1 C6 H6A 119.6 . . ?
C5 C6 H6A 119.6 . . ?
C14 C7 C8 121.3(3) . . ?
C14 C7 C4 123.5(3) . . ?
C8 C7 C4 115.1(3) . . ?
C9 C8 C13 118.2(3) . . ?
C9 C8 C7 121.4(4) . . ?
C13 C8 C7 120.4(3) . . ?
C10 C9 C8 120.2(4) . . ?
C10 C9 H9A 119.9 . . ?
C8 C9 H9A 119.9 . . ?
C11 C10 C9 120.9(4) . . ?
C11 C10 H10A 119.6 . . ?
C9 C10 H10A 119.6 . . ?
C10 C11 C12 119.9(4) . . ?
C10 C11 H11A 120.1 . . ?
C12 C11 H11A 120.1 . . ?
C11 C12 C13 120.1(4) . . ?
C11 C12 H12A 120.0 . . ?
C13 C12 H12A 120.0 . . ?
C12 C13 C8 120.8(4) . . ?
C12 C13 H13A 119.6 . . ?
C8 C13 H13A 119.6 . . ?
C7 C14 C26 123.8(3) . . ?
C7 C14 C15 121.0(3) . . ?
C26 C14 C15 115.2(3) . . ?
C20 C15 C16 117.7(3) . . ?
C20 C15 C14 120.6(3) . . ?
C16 C15 C14 121.7(4) . . ?
C17 C16 C15 121.3(4) . . ?
C17 C16 H16A 119.3 . . ?
C15 C16 H16A 119.3 . . ?
C16 C17 C18 120.9(4) . . ?
C16 C17 H17A 119.5 . . ?
C18 C17 H17A 119.5 . . ?
C19 C18 C17 118.2(3) . . ?
C19 C18 C21 120.8(4) . . ?
C17 C18 C21 121.0(4) . . ?
C18 C19 C20 121.1(4) . . ?
C18 C19 H19A 119.4 . . ?
C20 C19 H19A 119.4 . . ?
C19 C20 C15 120.8(4) . . ?
C19 C20 H20A 119.6 . . ?
C15 C20 H20A 119.6 . . ?
C22 C21 C18 128.6(4) . . ?
C22 C21 S1 110.3(3) . . ?
C18 C21 S1 121.0(3) . . ?
C21 C22 C23 113.5(4) . . ?
C21 C22 H22A 123.2 . . ?
C23 C22 H22A 123.2 . . ?
C24 C23 C22 112.9(4) . . ?
C24 C23 H23A 123.5 . . ?
C22 C23 H23A 123.5 . . ?
C23 C24 C25 127.0(4) . . ?
C23 C24 S1 111.2(3) . . ?
C25 C24 S1 121.8(4) . . ?
O1 C25 C24 124.2(5) . . ?
O1 C25 H25A 117.9 . . ?
C24 C25 H25A 117.9 . . ?
C27 C26 C31 117.4(3) . . ?
C27 C26 C14 121.9(3) . . ?
C31 C26 C14 120.6(3) . . ?
C28 C27 C26 121.3(3) . . ?
C28 C27 H27A 119.4 . . ?
C26 C27 H27A 119.4 . . ?
C27 C28 C29 121.1(4) . . ?
C27 C28 H28A 119.4 . . ?
C29 C28 H28A 119.4 . . ?
C28 C29 C30 117.8(3) . . ?
C28 C29 C32 120.9(4) . . ?
C30 C29 C32 121.3(3) . . ?
C31 C30 C29 121.3(3) . . ?
C31 C30 H30A 119.3 . . ?
C29 C30 H30A 119.3 . . ?
C30 C31 C26 121.1(3) . . ?
C30 C31 H31A 119.5 . . ?
C26 C31 H31A 119.5 . . ?
C33 C32 C29 129.4(3) . . ?
C33 C32 S2 110.7(3) . . ?
C29 C32 S2 119.9(3) . . ?
C32 C33 C34 113.0(4) . . ?
C32 C33 H33A 123.5 . . ?
C34 C33 H33A 123.5 . . ?
C35 C34 C33 113.5(4) . . ?
C35 C34 H34A 123.2 . . ?
C33 C34 H34A 123.2 . . ?
C34 C35 C36 128.9(4) . . ?
C34 C35 S2 110.7(3) . . ?
C36 C35 S2 120.3(3) . . ?
O2 C36 C35 123.9(4) . . ?
O2 C36 H36A 118.1 . . ?
C35 C36 H36A 118.1 . . ?

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
C6 C1 C2 C3 0.2(7) . . . . ?
C1 C2 C3 C4 0.3(6) . . . . ?
C2 C3 C4 C5 0.1(6) . . . . ?
C2 C3 C4 C7 178.6(4) . . . . ?
C3 C4 C5 C6 -1.1(6) . . . . ?
C7 C4 C5 C6 -179.6(4) . . . . ?
C2 C1 C6 C5 -1.2(7) . . . . ?
C4 C5 C6 C1 1.6(6) . . . . ?
C3 C4 C7 C14 44.2(6) . . . . ?
C5 C4 C7 C14 -137.4(4) . . . . ?
C3 C4 C7 C8 -137.3(4) . . . . ?
C5 C4 C7 C8 41.1(5) . . . . ?
C14 C7 C8 C9 -129.7(4) . . . . ?
C4 C7 C8 C9 51.8(5) . . . . ?
C14 C7 C8 C13 50.7(5) . . . . ?
C4 C7 C8 C13 -127.8(4) . . . . ?
C13 C8 C9 C10 -0.8(6) . . . . ?
C7 C8 C9 C10 179.6(4) . . . . ?
C8 C9 C10 C11 0.8(6) . . . . ?
C9 C10 C11 C12 -0.2(7) . . . . ?
C10 C11 C12 C13 -0.2(7) . . . . ?
C11 C12 C13 C8 0.2(6) . . . . ?
C9 C8 C13 C12 0.3(6) . . . . ?
C7 C8 C13 C12 179.9(3) . . . . ?
C8 C7 C14 C26 -165.3(3) . . . . ?
C4 C7 C14 C26 13.1(6) . . . . ?
C8 C7 C14 C15 15.6(6) . . . . ?
C4 C7 C14 C15 -166.0(3) . . . . ?
C7 C14 C15 C20 52.1(5) . . . . ?
C26 C14 C15 C20 -127.1(4) . . . . ?
C7 C14 C15 C16 -130.8(4) . . . . ?
C26 C14 C15 C16 50.0(5) . . . . ?
C20 C15 C16 C17 -1.0(5) . . . . ?
C14 C15 C16 C17 -178.1(3) . . . . ?
C15 C16 C17 C18 1.2(5) . . . . ?
C16 C17 C18 C19 -0.8(5) . . . . ?
C16 C17 C18 C21 178.0(3) . . . . ?
C17 C18 C19 C20 0.3(5) . . . . ?
C21 C18 C19 C20 -178.5(3) . . . . ?
C18 C19 C20 C15 -0.2(6) . . . . ?
C16 C15 C20 C19 0.5(5) . . . . ?
C14 C15 C20 C19 177.7(3) . . . . ?
C19 C18 C21 C22 147.3(4) . . . . ?
C17 C18 C21 C22 -31.5(6) . . . . ?
C19 C18 C21 S1 -29.9(5) . . . . ?
C17 C18 C21 S1 151.4(3) . . . . ?
C24 S1 C21 C22 -1.2(3) . . . . ?
C24 S1 C21 C18 176.4(3) . . . . ?
C18 C21 C22 C23 -175.7(4) . . . . ?
S1 C21 C22 C23 1.6(4) . . . . ?
C21 C22 C23 C24 -1.4(5) . . . . ?
C22 C23 C24 C25 -176.3(4) . . . . ?
C22 C23 C24 S1 0.5(5) . . . . ?
C21 S1 C24 C23 0.4(3) . . . . ?
C21 S1 C24 C25 177.4(4) . . . . ?
C23 C24 C25 O1 172.8(5) . . . . ?
S1 C24 C25 O1 -3.7(8) . . . . ?
C7 C14 C26 C27 40.3(6) . . . . ?
C15 C14 C26 C27 -140.5(4) . . . . ?
C7 C14 C26 C31 -144.1(4) . . . . ?
C15 C14 C26 C31 35.0(5) . . . . ?
C31 C26 C27 C28 1.9(5) . . . . ?
C14 C26 C27 C28 177.6(4) . . . . ?
C26 C27 C28 C29 -0.8(6) . . . . ?
C27 C28 C29 C30 -0.6(6) . . . . ?
C27 C28 C29 C32 -178.4(3) . . . . ?
C28 C29 C30 C31 0.8(6) . . . . ?
C32 C29 C30 C31 178.5(4) . . . . ?
C29 C30 C31 C26 0.4(6) . . . . ?
C27 C26 C31 C30 -1.7(5) . . . . ?
C14 C26 C31 C30 -177.5(3) . . . . ?
C28 C29 C32 C33 -22.3(6) . . . . ?
C30 C29 C32 C33 160.1(4) . . . . ?
C28 C29 C32 S2 156.2(3) . . . . ?
C30 C29 C32 S2 -21.5(5) . . . . ?
C35 S2 C32 C33 1.3(3) . . . . ?
C35 S2 C32 C29 -177.4(3) . . . . ?
C29 C32 C33 C34 177.4(4) . . . . ?
S2 C32 C33 C34 -1.2(5) . . . . ?
C32 C33 C34 C35 0.4(5) . . . . ?
C33 C34 C35 C36 -176.5(4) . . . . ?
C33 C34 C35 S2 0.6(5) . . . . ?
C32 S2 C35 C34 -1.1(3) . . . . ?
C32 S2 C35 C36 176.3(3) . . . . ?
C34 C35 C36 O2 174.4(5) . . . . ?
S2 C35 C36 O2 -2.5(6) . . . . ?

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
C34 H34A S2 0.93 2.98 3.898(4) 170.7 3_545

_refine_diff_density_max         0.232
_refine_diff_density_min         -0.294
_refine_diff_density_rms         0.043

