# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_wzy-20190517
_database_code_depnum_ccdc_archive 'CCDC 2067427'
loop_
_audit_author_name
_audit_author_address
phenylbenzothiophene
;Henan Normal University
China
;
_audit_update_record             
;
2021-03-02 deposited with the CCDC.	2021-08-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C2.69 H1.85 N0 O0.15 S0.15'
_chemical_formula_weight         41.59

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'
N N 0.0311 0.0180 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           ?
_symmetry_space_group_name_H-M   ?

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                   10.2144(2)
_cell_length_b                   15.9350(5)
_cell_length_c                   17.0604(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2776.86(12)
_cell_formula_units_Z            52
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1128
_exptl_absorpt_coefficient_mu    1.975
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\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            8480
_diffrn_reflns_av_R_equivalents  0.0653
_diffrn_reflns_av_sigmaI/netI    0.0756
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.80
_diffrn_reflns_theta_max         72.28
_reflns_number_total             5014
_reflns_number_gt                4289
_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)+(0.1631P)²+12.0189P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.02(5)
_refine_ls_number_reflns         5014
_refine_ls_number_parameters     352
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0940
_refine_ls_R_factor_gt           0.0778
_refine_ls_wR_factor_ref         0.2921
_refine_ls_wR_factor_gt          0.2810
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_restrained_S_all      0.993
_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 0.30737(18) 0.71504(12) 0.34541(11) 0.0412(4) Uani 1 1 d . . .
S2 S 0.18028(17) 0.81261(14) 0.70723(11) 0.0471(5) Uani 1 1 d . . .
O2 O 0.3043(5) 0.6495(3) 0.5795(3) 0.0355(11) Uani 1 1 d . . .
H2B H 0.2562 0.6397 0.5421 0.053 Uiso 1 1 calc R . .
O1 O 0.6101(6) 0.9279(3) 0.5179(4) 0.0516(15) Uani 1 1 d . . .
C15 C 0.4307(6) 0.7326(4) 0.4878(4) 0.0285(14) Uani 1 1 d . . .
C7 C 0.4384(7) 0.5943(4) 0.4115(4) 0.0322(14) Uani 1 1 d U . .
C16 C 0.3805(6) 0.7181(4) 0.5632(4) 0.0268(13) Uani 1 1 d . . .
C14 C 0.4027(6) 0.6758(4) 0.4214(4) 0.0304(14) Uani 1 1 d . . .
C17 C 0.4005(6) 0.7750(4) 0.6225(3) 0.0264(12) Uani 1 1 d U . .
C23 C 0.3730(7) 0.7289(4) 0.7675(4) 0.0310(14) Uani 1 1 d . . .
C19 C 0.5293(6) 0.8605(4) 0.5353(4) 0.0328(15) Uani 1 1 d . . .
C22 C 0.3336(6) 0.7664(4) 0.6999(4) 0.0316(14) Uani 1 1 d . . .
C30 C 0.2771(6) 0.7386(4) 0.8294(4) 0.0305(14) Uani 1 1 d . . .
C20 C 0.5061(6) 0.8046(4) 0.4758(4) 0.0309(14) Uani 1 1 d . . .
H20A H 0.5412 0.8149 0.4264 0.037 Uiso 1 1 calc R . .
C35 C 0.1657(6) 0.7823(5) 0.8043(4) 0.0389(16) Uani 1 1 d . . .
C24 C 0.4961(6) 0.6811(5) 0.7787(4) 0.0321(14) Uani 1 1 d . . .
C6 C 0.3870(7) 0.5607(4) 0.3378(5) 0.0390(16) Uani 1 1 d . . .
C18 C 0.4761(7) 0.8465(5) 0.6095(4) 0.0345(15) Uani 1 1 d . . .
H18A H 0.4909 0.8845 0.6499 0.041 Uiso 1 1 calc R . .
C31 C 0.2810(7) 0.7098(5) 0.9064(4) 0.0385(16) Uani 1 1 d . . .
H31A H 0.3538 0.6807 0.9246 0.046 Uiso 1 1 calc R . .
C8 C 0.5275(7) 0.5468(5) 0.4651(5) 0.0385(16) Uani 1 1 d . . .
C32 C 0.1758(9) 0.7248(5) 0.9557(4) 0.0495(19) Uani 1 1 d . . .
H32A H 0.1780 0.7055 1.0071 0.059 Uiso 1 1 calc R . .
C1 C 0.3139(8) 0.6193(5) 0.2970(5) 0.0417(16) Uani 1 1 d . . .
C25 C 0.5269(9) 0.6130(6) 0.7316(5) 0.050(2) Uani 1 1 d . . .
H25A H 0.4732 0.5999 0.6894 0.060 Uiso 1 1 calc R . .
C13 C 0.6437(7) 0.5799(5) 0.4893(5) 0.0450(19) Uani 1 1 d . . .
H13A H 0.6675 0.6334 0.4728 0.054 Uiso 1 1 calc R . .
C29 C 0.5815(7) 0.6995(6) 0.8410(5) 0.0482(19) Uani 1 1 d . . .
H29A H 0.5641 0.7453 0.8732 0.058 Uiso 1 1 calc R . .
C11 C 0.6906(11) 0.4563(6) 0.5625(6) 0.063(2) Uani 1 1 d . . .
H11A H 0.7460 0.4254 0.5948 0.076 Uiso 1 1 calc R . .
C21 C 0.5925(10) 1.0023(6) 0.5604(8) 0.070(3) Uani 1 1 d . . .
H21A H 0.6539 1.0437 0.5425 0.106 Uiso 1 1 calc R . .
H21B H 0.6066 0.9916 0.6151 0.106 Uiso 1 1 calc R . .
H21C H 0.5049 1.0226 0.5527 0.106 Uiso 1 1 calc R . .
C9 C 0.4910(9) 0.4674(5) 0.4919(7) 0.056(2) Uani 1 1 d . . .
H9A H 0.4108 0.4445 0.4776 0.067 Uiso 1 1 calc R . .
C34 C 0.0594(8) 0.7965(7) 0.8543(5) 0.058(2) Uani 1 1 d . . .
H34A H -0.0148 0.8245 0.8365 0.070 Uiso 1 1 calc R . .
C5 C 0.4048(10) 0.4802(6) 0.3055(6) 0.057(2) Uani 1 1 d . . .
H5A H 0.4559 0.4403 0.3310 0.068 Uiso 1 1 calc R . .
C33 C 0.0673(8) 0.7686(7) 0.9290(6) 0.059(2) Uani 1 1 d . . .
H33A H -0.0017 0.7789 0.9632 0.071 Uiso 1 1 calc R . .
C4 C 0.3447(12) 0.4619(7) 0.2349(6) 0.069(3) Uani 1 1 d . . .
H4A H 0.3548 0.4087 0.2133 0.083 Uiso 1 1 calc R . .
C2 C 0.2534(10) 0.6011(7) 0.2255(6) 0.061(2) Uani 1 1 d . . .
H2A H 0.2040 0.6411 0.1991 0.073 Uiso 1 1 calc R . .
C12 C 0.7266(9) 0.5355(7) 0.5379(6) 0.059(2) Uani 1 1 d . . .
H12A H 0.8058 0.5587 0.5539 0.071 Uiso 1 1 calc R . .
C28 C 0.6911(9) 0.6507(7) 0.8553(6) 0.066(3) Uani 1 1 d . . .
H28A H 0.7457 0.6638 0.8971 0.079 Uiso 1 1 calc R . .
C26 C 0.6353(11) 0.5646(7) 0.7463(7) 0.073(3) Uani 1 1 d . . .
H26A H 0.6528 0.5186 0.7144 0.088 Uiso 1 1 calc R . .
C3 C 0.2697(13) 0.5209(7) 0.1957(6) 0.075(3) Uani 1 1 d . . .
H3A H 0.2298 0.5065 0.1485 0.090 Uiso 1 1 calc R . .
C27 C 0.7201(11) 0.5834(8) 0.8084(7) 0.079(3) Uani 1 1 d . . .
H27A H 0.7942 0.5509 0.8176 0.095 Uiso 1 1 calc R . .
C10 C 0.5744(12) 0.4237(6) 0.5396(8) 0.074(3) Uani 1 1 d . . .
H10A H 0.5507 0.3704 0.5566 0.088 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 C1 1.736(8) . ?
S1 C14 1.738(7) . ?
S2 C22 1.735(6) . ?
S2 C35 1.732(8) . ?
O2 C16 1.371(8) . ?
O2 H2B 0.8200 . ?
O1 C19 1.387(8) . ?
O1 C21 1.402(11) . ?
C15 C20 1.397(9) . ?
C15 C16 1.404(9) . ?
C15 C14 1.478(9) . ?
C7 C14 1.359(10) . ?
C7 C6 1.465(10) . ?
C7 C8 1.495(10) . ?
C16 C17 1.373(9) . ?
C17 C18 1.394(9) . ?
C17 C22 1.494(9) . ?
C23 C22 1.360(9) . ?
C23 C30 1.449(9) . ?
C23 C24 1.484(9) . ?
C19 C20 1.370(10) . ?
C19 C18 1.396(10) . ?
C30 C31 1.392(10) . ?
C30 C35 1.400(10) . ?
C20 H20A 0.9300 . ?
C35 C34 1.398(10) . ?
C24 C25 1.386(11) . ?
C24 C29 1.406(10) . ?
C6 C1 1.384(11) . ?
C6 C5 1.408(11) . ?
C18 H18A 0.9300 . ?
C31 C32 1.386(11) . ?
C31 H31A 0.9300 . ?
C8 C13 1.363(11) . ?
C8 C9 1.396(11) . ?
C32 C33 1.386(13) . ?
C32 H32A 0.9300 . ?
C1 C2 1.397(12) . ?
C25 C26 1.372(12) . ?
C25 H25A 0.9300 . ?
C13 C12 1.381(12) . ?
C13 H13A 0.9300 . ?
C29 C28 1.384(12) . ?
C29 H29A 0.9300 . ?
C11 C10 1.353(15) . ?
C11 C12 1.380(14) . ?
C11 H11A 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C9 C10 1.369(14) . ?
C9 H9A 0.9300 . ?
C34 C33 1.353(14) . ?
C34 H34A 0.9300 . ?
C5 C4 1.383(14) . ?
C5 H5A 0.9300 . ?
C33 H33A 0.9300 . ?
C4 C3 1.385(17) . ?
C4 H4A 0.9300 . ?
C2 C3 1.386(15) . ?
C2 H2A 0.9300 . ?
C12 H12A 0.9300 . ?
C28 C27 1.371(16) . ?
C28 H28A 0.9300 . ?
C26 C27 1.401(16) . ?
C26 H26A 0.9300 . ?
C3 H3A 0.9300 . ?
C27 H27A 0.9300 . ?
C10 H10A 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
C1 S1 C14 91.0(4) . . ?
C22 S2 C35 91.6(3) . . ?
C16 O2 H2B 109.5 . . ?
C19 O1 C21 117.9(7) . . ?
C20 C15 C16 118.1(6) . . ?
C20 C15 C14 119.9(6) . . ?
C16 C15 C14 122.0(6) . . ?
C14 C7 C6 111.1(6) . . ?
C14 C7 C8 124.9(7) . . ?
C6 C7 C8 123.9(6) . . ?
C17 C16 O2 117.5(5) . . ?
C17 C16 C15 120.8(6) . . ?
O2 C16 C15 121.6(6) . . ?
C7 C14 C15 128.9(6) . . ?
C7 C14 S1 113.7(5) . . ?
C15 C14 S1 117.4(5) . . ?
C16 C17 C18 120.3(6) . . ?
C16 C17 C22 121.5(6) . . ?
C18 C17 C22 117.9(6) . . ?
C22 C23 C30 111.8(6) . . ?
C22 C23 C24 125.9(6) . . ?
C30 C23 C24 122.3(6) . . ?
C20 C19 O1 116.6(6) . . ?
C20 C19 C18 120.0(6) . . ?
O1 C19 C18 123.3(6) . . ?
C23 C22 C17 131.0(6) . . ?
C23 C22 S2 113.1(5) . . ?
C17 C22 S2 116.0(5) . . ?
C31 C30 C35 118.4(6) . . ?
C31 C30 C23 129.3(7) . . ?
C35 C30 C23 112.3(6) . . ?
C19 C20 C15 121.4(6) . . ?
C19 C20 H20A 119.3 . . ?
C15 C20 H20A 119.3 . . ?
C34 C35 C30 121.7(7) . . ?
C34 C35 S2 127.2(6) . . ?
C30 C35 S2 111.2(5) . . ?
C25 C24 C29 117.5(7) . . ?
C25 C24 C23 121.3(6) . . ?
C29 C24 C23 121.1(6) . . ?
C1 C6 C5 119.2(8) . . ?
C1 C6 C7 112.3(6) . . ?
C5 C6 C7 128.5(8) . . ?
C19 C18 C17 119.3(6) . . ?
C19 C18 H18A 120.3 . . ?
C17 C18 H18A 120.3 . . ?
C32 C31 C30 119.6(7) . . ?
C32 C31 H31A 120.2 . . ?
C30 C31 H31A 120.2 . . ?
C13 C8 C9 118.9(8) . . ?
C13 C8 C7 121.3(7) . . ?
C9 C8 C7 119.8(7) . . ?
C31 C32 C33 120.4(8) . . ?
C31 C32 H32A 119.8 . . ?
C33 C32 H32A 119.8 . . ?
C6 C1 C2 122.5(8) . . ?
C6 C1 S1 112.0(6) . . ?
C2 C1 S1 125.5(7) . . ?
C26 C25 C24 121.1(9) . . ?
C26 C25 H25A 119.4 . . ?
C24 C25 H25A 119.4 . . ?
C8 C13 C12 121.2(8) . . ?
C8 C13 H13A 119.4 . . ?
C12 C13 H13A 119.4 . . ?
C28 C29 C24 121.1(8) . . ?
C28 C29 H29A 119.4 . . ?
C24 C29 H29A 119.4 . . ?
C10 C11 C12 119.8(9) . . ?
C10 C11 H11A 120.1 . . ?
C12 C11 H11A 120.1 . . ?
O1 C21 H21A 109.5 . . ?
O1 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O1 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C10 C9 C8 119.3(8) . . ?
C10 C9 H9A 120.3 . . ?
C8 C9 H9A 120.3 . . ?
C33 C34 C35 118.3(8) . . ?
C33 C34 H34A 120.9 . . ?
C35 C34 H34A 120.9 . . ?
C4 C5 C6 118.4(10) . . ?
C4 C5 H5A 120.8 . . ?
C6 C5 H5A 120.8 . . ?
C34 C33 C32 121.6(8) . . ?
C34 C33 H33A 119.2 . . ?
C32 C33 H33A 119.2 . . ?
C3 C4 C5 121.5(9) . . ?
C3 C4 H4A 119.2 . . ?
C5 C4 H4A 119.2 . . ?
C3 C2 C1 117.3(10) . . ?
C3 C2 H2A 121.3 . . ?
C1 C2 H2A 121.3 . . ?
C11 C12 C13 119.2(9) . . ?
C11 C12 H12A 120.4 . . ?
C13 C12 H12A 120.4 . . ?
C27 C28 C29 120.8(9) . . ?
C27 C28 H28A 119.6 . . ?
C29 C28 H28A 119.6 . . ?
C25 C26 C27 121.1(10) . . ?
C25 C26 H26A 119.4 . . ?
C27 C26 H26A 119.4 . . ?
C2 C3 C4 121.0(9) . . ?
C2 C3 H3A 119.5 . . ?
C4 C3 H3A 119.5 . . ?
C28 C27 C26 118.3(9) . . ?
C28 C27 H27A 120.8 . . ?
C26 C27 H27A 120.8 . . ?
C11 C10 C9 121.5(9) . . ?
C11 C10 H10A 119.2 . . ?
C9 C10 H10A 119.2 . . ?

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
C20 C15 C16 C17 2.6(9) . . . . ?
C14 C15 C16 C17 -175.4(6) . . . . ?
C20 C15 C16 O2 179.1(6) . . . . ?
C14 C15 C16 O2 1.1(9) . . . . ?
C6 C7 C14 C15 178.5(7) . . . . ?
C8 C7 C14 C15 -6.2(12) . . . . ?
C6 C7 C14 S1 0.4(8) . . . . ?
C8 C7 C14 S1 175.7(6) . . . . ?
C20 C15 C14 C7 116.9(8) . . . . ?
C16 C15 C14 C7 -65.1(10) . . . . ?
C20 C15 C14 S1 -65.0(7) . . . . ?
C16 C15 C14 S1 113.0(6) . . . . ?
C1 S1 C14 C7 0.0(6) . . . . ?
C1 S1 C14 C15 -178.4(5) . . . . ?
O2 C16 C17 C18 -179.4(6) . . . . ?
C15 C16 C17 C18 -2.8(10) . . . . ?
O2 C16 C17 C22 -4.7(9) . . . . ?
C15 C16 C17 C22 171.9(6) . . . . ?
C21 O1 C19 C20 152.5(8) . . . . ?
C21 O1 C19 C18 -29.6(12) . . . . ?
C30 C23 C22 C17 177.9(6) . . . . ?
C24 C23 C22 C17 -3.9(12) . . . . ?
C30 C23 C22 S2 -1.1(8) . . . . ?
C24 C23 C22 S2 177.1(6) . . . . ?
C16 C17 C22 C23 93.2(9) . . . . ?
C18 C17 C22 C23 -91.9(9) . . . . ?
C16 C17 C22 S2 -87.8(7) . . . . ?
C18 C17 C22 S2 87.1(7) . . . . ?
C35 S2 C22 C23 0.3(6) . . . . ?
C35 S2 C22 C17 -178.8(5) . . . . ?
C22 C23 C30 C31 -179.9(7) . . . . ?
C24 C23 C30 C31 1.9(11) . . . . ?
C22 C23 C30 C35 1.5(8) . . . . ?
C24 C23 C30 C35 -176.8(6) . . . . ?
O1 C19 C20 C15 177.2(6) . . . . ?
C18 C19 C20 C15 -0.7(10) . . . . ?
C16 C15 C20 C19 -0.9(10) . . . . ?
C14 C15 C20 C19 177.2(6) . . . . ?
C31 C30 C35 C34 -0.6(11) . . . . ?
C23 C30 C35 C34 178.2(8) . . . . ?
C31 C30 C35 S2 179.9(5) . . . . ?
C23 C30 C35 S2 -1.3(8) . . . . ?
C22 S2 C35 C34 -178.9(8) . . . . ?
C22 S2 C35 C30 0.6(6) . . . . ?
C22 C23 C24 C25 -56.1(11) . . . . ?
C30 C23 C24 C25 121.9(8) . . . . ?
C22 C23 C24 C29 128.4(8) . . . . ?
C30 C23 C24 C29 -53.6(10) . . . . ?
C14 C7 C6 C1 -0.7(9) . . . . ?
C8 C7 C6 C1 -176.0(7) . . . . ?
C14 C7 C6 C5 178.3(8) . . . . ?
C8 C7 C6 C5 2.9(12) . . . . ?
C20 C19 C18 C17 0.6(10) . . . . ?
O1 C19 C18 C17 -177.2(6) . . . . ?
C16 C17 C18 C19 1.2(10) . . . . ?
C22 C17 C18 C19 -173.7(6) . . . . ?
C35 C30 C31 C32 0.0(10) . . . . ?
C23 C30 C31 C32 -178.5(7) . . . . ?
C14 C7 C8 C13 -47.9(11) . . . . ?
C6 C7 C8 C13 126.8(8) . . . . ?
C14 C7 C8 C9 131.2(9) . . . . ?
C6 C7 C8 C9 -54.1(11) . . . . ?
C30 C31 C32 C33 -0.3(12) . . . . ?
C5 C6 C1 C2 2.0(12) . . . . ?
C7 C6 C1 C2 -179.0(8) . . . . ?
C5 C6 C1 S1 -178.4(6) . . . . ?
C7 C6 C1 S1 0.6(8) . . . . ?
C14 S1 C1 C6 -0.4(6) . . . . ?
C14 S1 C1 C2 179.3(8) . . . . ?
C29 C24 C25 C26 1.2(13) . . . . ?
C23 C24 C25 C26 -174.5(9) . . . . ?
C9 C8 C13 C12 1.8(13) . . . . ?
C7 C8 C13 C12 -179.1(8) . . . . ?
C25 C24 C29 C28 -0.9(13) . . . . ?
C23 C24 C29 C28 174.8(8) . . . . ?
C13 C8 C9 C10 -2.3(14) . . . . ?
C7 C8 C9 C10 178.6(9) . . . . ?
C30 C35 C34 C33 1.4(14) . . . . ?
S2 C35 C34 C33 -179.2(8) . . . . ?
C1 C6 C5 C4 -2.1(13) . . . . ?
C7 C6 C5 C4 179.1(9) . . . . ?
C35 C34 C33 C32 -1.7(15) . . . . ?
C31 C32 C33 C34 1.2(15) . . . . ?
C6 C5 C4 C3 0.8(16) . . . . ?
C6 C1 C2 C3 -0.5(14) . . . . ?
S1 C1 C2 C3 179.9(8) . . . . ?
C10 C11 C12 C13 -0.8(16) . . . . ?
C8 C13 C12 C11 -0.3(14) . . . . ?
C24 C29 C28 C27 0.6(16) . . . . ?
C24 C25 C26 C27 -1.3(18) . . . . ?
C1 C2 C3 C4 -0.8(17) . . . . ?
C5 C4 C3 C2 0.6(18) . . . . ?
C29 C28 C27 C26 -0.7(18) . . . . ?
C25 C26 C27 C28 1.0(19) . . . . ?
C12 C11 C10 C9 0.3(18) . . . . ?
C8 C9 C10 C11 1.3(18) . . . . ?

_diffrn_measured_fraction_theta_max 0.972
_diffrn_reflns_theta_full        72.28
_diffrn_measured_fraction_theta_full 0.972
_refine_diff_density_max         0.510
_refine_diff_density_min         -0.545
_refine_diff_density_rms         0.092
