# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2020

####################################################################### 
# 
# 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_22_pl
_database_code_depnum_ccdc_archive 'CCDC 2004955'
loop_
_audit_author_name
_audit_author_address
'Farnaz Jafarpour'
;University of Tehran
Iran
;
_audit_update_record             
;
2020-05-20 deposited with the CCDC.	2020-09-08 downloaded from the CCDC.
;
_audit_creation_date             2019-11-06
_audit_creation_method           
;

;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H24 O2 S'
_chemical_formula_sum            'C32 H24 O2 S'
_chemical_formula_weight         472.57
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.0495(15)
_cell_length_b                   12.133(2)
_cell_length_c                   13.828(3)
_cell_angle_alpha                102.84(3)
_cell_angle_beta                 99.71(3)
_cell_angle_gamma                103.73(3)
_cell_volume                     1243.7(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7476
_cell_measurement_temperature    290
_cell_measurement_theta_max      24.5
_cell_measurement_theta_min      2.0
_shelx_estimated_absorpt_T_max   0.969
_shelx_estimated_absorpt_T_min   0.954
_exptl_absorpt_coefficient_mu    0.158
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0957
_diffrn_reflns_av_unetI/netI     0.0843
_diffrn_reflns_Laue_measured_fraction_full 0.908
_diffrn_reflns_Laue_measured_fraction_max 0.908
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7460
_diffrn_reflns_point_group_measured_fraction_full 0.908
_diffrn_reflns_point_group_measured_fraction_max 0.908
_diffrn_reflns_theta_full        24.498
_diffrn_reflns_theta_max         24.498
_diffrn_reflns_theta_min         2.028
_diffrn_ambient_temperature      290
_diffrn_detector                 'image-plate detector'
_diffrn_detector_area_resol_mean 0.81
_diffrn_detector_type            MAR345-dtb
_diffrn_measured_fraction_theta_full 0.908
_diffrn_measured_fraction_theta_max 0.908
_diffrn_measurement_device       'one-circle diffractometer'
_diffrn_measurement_device_type  'Mar345 dtb'
_diffrn_measurement_method       'image-plate detector - phi oscillation'
_diffrn_radiation_monochromator  mirrors
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_target            Mo
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2715
_reflns_number_total             3754
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Automar software package (3.3a, 2015)'
_computing_data_collection       'MAR345 dtb Program (1.24-4, 2013)'
_computing_data_reduction        'Automar software package (3.3a, 2015)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'PLATON (2018)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.390
_refine_diff_density_min         -0.417
_refine_diff_density_rms         0.113
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         3754
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1288
_refine_ls_R_factor_gt           0.0969
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1268P)²+3.0819P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2569
_refine_ls_wR_factor_ref         0.2759
_refine_special_details          ?
_refinement_description          
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C11(H11), C15(H15), C16(H16), C20(H20), C21(H21), C22(H22),
 C23(H23), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30),
  C31(H31), C32(H32)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.76455(18) 0.54140(13) 0.48388(9) 0.0422(5) Uani 1 1 d . . . . .
O1 O 0.6303(5) 0.7038(4) 0.2167(3) 0.0491(11) Uani 1 1 d . . . . .
O2 O 0.7053(7) 0.2925(4) 0.4753(3) 0.0723(15) Uani 1 1 d . . . . .
C1 C 0.0698(9) 0.1324(6) -0.0595(5) 0.068(2) Uani 1 1 d . . . . .
H1A H 0.083427 0.161578 -0.117641 0.103 Uiso 1 1 calc R U . . .
H1B H -0.048314 0.123916 -0.051352 0.103 Uiso 1 1 calc R U . . .
H1C H 0.093004 0.057126 -0.069562 0.103 Uiso 1 1 calc R U . . .
C2 C 0.9126(9) 1.1324(5) 0.6547(5) 0.0577(16) Uani 1 1 d . . . . .
H2A H 0.878835 1.178736 0.611092 0.087 Uiso 1 1 calc R U . . .
H2B H 1.037515 1.160014 0.681949 0.087 Uiso 1 1 calc R U . . .
H2C H 0.853711 1.139792 0.709704 0.087 Uiso 1 1 calc R U . . .
C3 C 0.3336(6) 0.6204(4) 0.2206(3) 0.0282(11) Uani 1 1 d . . . . .
C4 C 0.6549(7) 0.4237(5) 0.3812(4) 0.0340(12) Uani 1 1 d . . . . .
C5 C 0.4397(6) 0.3759(4) 0.2096(3) 0.0307(11) Uani 1 1 d . . . . .
C6 C 0.4548(7) 0.3837(5) 0.1126(4) 0.0384(12) Uani 1 1 d . . . . .
H6 H 0.546238 0.442039 0.105117 0.046 Uiso 1 1 calc R U . . .
C7 C 0.2998(7) 0.2880(5) 0.2186(4) 0.0368(12) Uani 1 1 d . . . . .
H7 H 0.286871 0.281337 0.282820 0.044 Uiso 1 1 calc R U . . .
C8 C 0.5647(6) 0.4568(4) 0.3034(3) 0.0285(11) Uani 1 1 d . . . . .
C9 C 0.5960(6) 0.5818(4) 0.3276(3) 0.0303(11) Uani 1 1 d . . . . .
C10 C 0.7018(6) 0.6401(5) 0.4241(4) 0.0333(12) Uani 1 1 d . . . . .
C11 C 0.3353(7) 0.3057(5) 0.0274(4) 0.0428(13) Uani 1 1 d . . . . .
H11 H 0.347693 0.312227 -0.036976 0.051 Uiso 1 1 calc R U . . .
C12 C 0.7579(6) 0.7665(5) 0.4806(4) 0.0326(12) Uani 1 1 d . . . . .
C13 C 0.5252(6) 0.6417(4) 0.2519(3) 0.0303(11) Uani 1 1 d . . . . .
C14 C 0.8620(7) 1.0053(5) 0.5945(4) 0.0430(14) Uani 1 1 d . . . . .
C15 C 0.2656(7) 0.6429(5) 0.1298(4) 0.0445(14) Uani 1 1 d . . . . .
H15 H 0.340518 0.670108 0.090516 0.053 Uiso 1 1 calc R U . . .
C16 C 0.7183(7) 0.9602(5) 0.5129(4) 0.0481(14) Uani 1 1 d . . . . .
H16 H 0.655281 1.010371 0.494509 0.058 Uiso 1 1 calc R U . . .
C17 C 0.6397(7) 0.2077(5) 0.2987(4) 0.0400(13) Uani 1 1 d . . . . .
C18 C 0.6671(7) 0.3066(5) 0.3903(4) 0.0421(13) Uani 1 1 d . . . . .
C19 C 0.1981(7) 0.2186(5) 0.0354(4) 0.0434(14) Uani 1 1 d . . . . .
C20 C 0.9044(7) 0.8127(5) 0.5614(4) 0.0473(15) Uani 1 1 d . . . . .
H20 H 0.970788 0.763692 0.578344 0.057 Uiso 1 1 calc R U . . .
C21 C 0.2240(7) 0.5806(5) 0.2796(4) 0.0406(13) Uani 1 1 d . . . . .
H21 H 0.268912 0.564280 0.339603 0.049 Uiso 1 1 calc R U . . .
C22 C 0.1806(8) 0.2111(5) 0.1321(4) 0.0459(14) Uani 1 1 d . . . . .
H22 H 0.087321 0.153412 0.138880 0.055 Uiso 1 1 calc R U . . .
C23 C 0.9551(7) 0.9298(5) 0.6176(4) 0.0502(15) Uani 1 1 d . . . . .
H23 H 1.053590 0.957528 0.671813 0.060 Uiso 1 1 calc R U . . .
C24 C 0.7070(8) 0.2241(6) 0.2158(4) 0.0501(15) Uani 1 1 d . . . . .
H24 H 0.765625 0.299541 0.214711 0.060 Uiso 1 1 calc R U . . .
C25 C 0.0865(8) 0.6247(6) 0.0983(5) 0.0592(18) Uani 1 1 d . . . . .
H25 H 0.039845 0.637520 0.036908 0.071 Uiso 1 1 calc R U . . .
C26 C -0.0217(8) 0.5874(6) 0.1586(7) 0.070(2) Uani 1 1 d . . . . .
H26 H -0.141921 0.577026 0.138614 0.085 Uiso 1 1 calc R U . . .
C27 C 0.6649(7) 0.8443(5) 0.4580(4) 0.0448(14) Uani 1 1 d . . . . .
H27 H 0.564952 0.817022 0.404795 0.054 Uiso 1 1 calc R U . . .
C28 C 0.5990(12) 0.0157(8) 0.1357(7) 0.088(3) Uani 1 1 d . . . . .
H28 H 0.585005 -0.049069 0.081176 0.106 Uiso 1 1 calc R U . . .
C29 C 0.0448(8) 0.5653(6) 0.2476(6) 0.0611(18) Uani 1 1 d . . . . .
H29 H -0.030631 0.539733 0.287275 0.073 Uiso 1 1 calc R U . . .
C30 C 0.5331(12) 0.0013(7) 0.2185(7) 0.086(2) Uani 1 1 d . . . . .
H30 H 0.473381 -0.073966 0.219657 0.103 Uiso 1 1 calc R U . . .
C31 C 0.5531(10) 0.0945(6) 0.2988(6) 0.0665(19) Uani 1 1 d . . . . .
H31 H 0.508329 0.082439 0.354597 0.080 Uiso 1 1 calc R U . . .
C32 C 0.6871(10) 0.1281(8) 0.1344(5) 0.072(2) Uani 1 1 d . . . . .
H32 H 0.732831 0.139165 0.078711 0.087 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 C4 1.707(5) . ?
S1 C10 1.720(5) . ?
O1 C13 1.232(6) . ?
O2 C18 1.225(6) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C19 1.518(8) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C2 C14 1.501(8) . ?
C3 C13 1.473(6) . ?
C3 C15 1.393(7) . ?
C3 C21 1.375(7) . ?
C4 C8 1.382(6) . ?
C4 C18 1.479(7) . ?
C5 C6 1.390(6) . ?
C5 C7 1.398(7) . ?
C5 C8 1.478(7) . ?
C6 H6 0.9300 . ?
C6 C11 1.378(7) . ?
C7 H7 0.9300 . ?
C7 C22 1.383(7) . ?
C8 C9 1.429(7) . ?
C9 C10 1.385(7) . ?
C9 C13 1.511(6) . ?
C10 C12 1.478(7) . ?
C11 H11 0.9300 . ?
C11 C19 1.374(8) . ?
C12 C20 1.384(7) . ?
C12 C27 1.392(7) . ?
C14 C16 1.377(7) . ?
C14 C23 1.371(8) . ?
C15 H15 0.9300 . ?
C15 C25 1.382(8) . ?
C16 H16 0.9300 . ?
C16 C27 1.366(8) . ?
C17 C18 1.482(8) . ?
C17 C24 1.380(8) . ?
C17 C31 1.386(9) . ?
C19 C22 1.389(8) . ?
C20 H20 0.9300 . ?
C20 C23 1.384(8) . ?
C21 H21 0.9300 . ?
C21 C29 1.390(8) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C24 C32 1.385(9) . ?
C25 H25 0.9300 . ?
C25 C26 1.373(10) . ?
C26 H26 0.9300 . ?
C26 C29 1.366(10) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C28 C30 1.368(13) . ?
C28 C32 1.386(12) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C30 C31 1.354(11) . ?
C31 H31 0.9300 . ?
C32 H32 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
C4 S1 C10 92.7(2) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C19 C1 H1A 109.5 . . ?
C19 C1 H1B 109.5 . . ?
C19 C1 H1C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C14 C2 H2A 109.5 . . ?
C14 C2 H2B 109.5 . . ?
C14 C2 H2C 109.5 . . ?
C15 C3 C13 118.2(4) . . ?
C21 C3 C13 121.2(4) . . ?
C21 C3 C15 120.5(5) . . ?
C8 C4 S1 112.0(4) . . ?
C8 C4 C18 131.3(5) . . ?
C18 C4 S1 116.7(4) . . ?
C6 C5 C7 118.5(5) . . ?
C6 C5 C8 122.7(5) . . ?
C7 C5 C8 118.8(4) . . ?
C5 C6 H6 119.7 . . ?
C11 C6 C5 120.5(5) . . ?
C11 C6 H6 119.7 . . ?
C5 C7 H7 119.9 . . ?
C22 C7 C5 120.1(5) . . ?
C22 C7 H7 119.9 . . ?
C4 C8 C5 125.9(4) . . ?
C4 C8 C9 111.5(4) . . ?
C9 C8 C5 122.5(4) . . ?
C8 C9 C13 122.1(4) . . ?
C10 C9 C8 113.1(4) . . ?
C10 C9 C13 124.7(4) . . ?
C9 C10 S1 110.5(4) . . ?
C9 C10 C12 130.7(4) . . ?
C12 C10 S1 118.7(3) . . ?
C6 C11 H11 119.3 . . ?
C19 C11 C6 121.4(5) . . ?
C19 C11 H11 119.3 . . ?
C20 C12 C10 121.1(5) . . ?
C20 C12 C27 116.4(5) . . ?
C27 C12 C10 122.4(4) . . ?
O1 C13 C3 122.8(4) . . ?
O1 C13 C9 118.4(4) . . ?
C3 C13 C9 118.8(4) . . ?
C16 C14 C2 120.6(6) . . ?
C23 C14 C2 122.1(5) . . ?
C23 C14 C16 117.3(6) . . ?
C3 C15 H15 120.0 . . ?
C25 C15 C3 119.9(6) . . ?
C25 C15 H15 120.0 . . ?
C14 C16 H16 118.8 . . ?
C27 C16 C14 122.4(5) . . ?
C27 C16 H16 118.8 . . ?
C24 C17 C18 121.9(5) . . ?
C24 C17 C31 119.0(6) . . ?
C31 C17 C18 118.9(5) . . ?
O2 C18 C4 119.0(5) . . ?
O2 C18 C17 119.7(5) . . ?
C4 C18 C17 121.3(4) . . ?
C11 C19 C1 120.5(5) . . ?
C11 C19 C22 118.5(5) . . ?
C22 C19 C1 121.0(6) . . ?
C12 C20 H20 119.0 . . ?
C23 C20 C12 121.9(5) . . ?
C23 C20 H20 119.0 . . ?
C3 C21 H21 120.7 . . ?
C3 C21 C29 118.6(6) . . ?
C29 C21 H21 120.7 . . ?
C7 C22 C19 121.0(5) . . ?
C7 C22 H22 119.5 . . ?
C19 C22 H22 119.5 . . ?
C14 C23 C20 120.9(5) . . ?
C14 C23 H23 119.5 . . ?
C20 C23 H23 119.5 . . ?
C17 C24 H24 120.0 . . ?
C17 C24 C32 120.0(6) . . ?
C32 C24 H24 120.0 . . ?
C15 C25 H25 120.4 . . ?
C26 C25 C15 119.2(6) . . ?
C26 C25 H25 120.4 . . ?
C25 C26 H26 119.6 . . ?
C29 C26 C25 120.9(6) . . ?
C29 C26 H26 119.6 . . ?
C12 C27 H27 119.5 . . ?
C16 C27 C12 121.0(5) . . ?
C16 C27 H27 119.5 . . ?
C30 C28 H28 120.5 . . ?
C30 C28 C32 119.0(8) . . ?
C32 C28 H28 120.5 . . ?
C21 C29 H29 119.6 . . ?
C26 C29 C21 120.8(6) . . ?
C26 C29 H29 119.6 . . ?
C28 C30 H30 119.4 . . ?
C31 C30 C28 121.2(8) . . ?
C31 C30 H30 119.4 . . ?
C17 C31 H31 119.7 . . ?
C30 C31 C17 120.6(7) . . ?
C30 C31 H31 119.7 . . ?
C24 C32 C28 120.1(7) . . ?
C24 C32 H32 119.9 . . ?
C28 C32 H32 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
S1 C4 C8 C5 -172.0(4) . . . . ?
S1 C4 C8 C9 3.5(5) . . . . ?
S1 C4 C18 O2 21.7(7) . . . . ?
S1 C4 C18 C17 -156.3(4) . . . . ?
S1 C10 C12 C20 23.4(6) . . . . ?
S1 C10 C12 C27 -154.7(4) . . . . ?
C1 C19 C22 C7 178.6(5) . . . . ?
C2 C14 C16 C27 -178.0(5) . . . . ?
C2 C14 C23 C20 179.3(5) . . . . ?
C3 C15 C25 C26 1.7(9) . . . . ?
C3 C21 C29 C26 1.1(9) . . . . ?
C4 S1 C10 C9 1.0(4) . . . . ?
C4 S1 C10 C12 178.5(4) . . . . ?
C4 C8 C9 C10 -2.8(6) . . . . ?
C4 C8 C9 C13 174.8(4) . . . . ?
C5 C6 C11 C19 0.2(8) . . . . ?
C5 C7 C22 C19 0.6(8) . . . . ?
C5 C8 C9 C10 172.9(4) . . . . ?
C5 C8 C9 C13 -9.5(7) . . . . ?
C6 C5 C7 C22 0.2(8) . . . . ?
C6 C5 C8 C4 -127.1(6) . . . . ?
C6 C5 C8 C9 57.9(7) . . . . ?
C6 C11 C19 C1 -179.0(5) . . . . ?
C6 C11 C19 C22 0.7(8) . . . . ?
C7 C5 C6 C11 -0.6(8) . . . . ?
C7 C5 C8 C4 53.3(7) . . . . ?
C7 C5 C8 C9 -121.8(5) . . . . ?
C8 C4 C18 O2 -156.4(6) . . . . ?
C8 C4 C18 C17 25.6(9) . . . . ?
C8 C5 C6 C11 179.7(5) . . . . ?
C8 C5 C7 C22 179.9(5) . . . . ?
C8 C9 C10 S1 0.8(5) . . . . ?
C8 C9 C10 C12 -176.3(5) . . . . ?
C8 C9 C13 O1 -111.5(5) . . . . ?
C8 C9 C13 C3 66.5(6) . . . . ?
C9 C10 C12 C20 -159.6(5) . . . . ?
C9 C10 C12 C27 22.3(8) . . . . ?
C10 S1 C4 C8 -2.6(4) . . . . ?
C10 S1 C4 C18 178.9(4) . . . . ?
C10 C9 C13 O1 65.8(7) . . . . ?
C10 C9 C13 C3 -116.2(5) . . . . ?
C10 C12 C20 C23 -177.5(5) . . . . ?
C10 C12 C27 C16 178.8(5) . . . . ?
C11 C19 C22 C7 -1.1(8) . . . . ?
C12 C20 C23 C14 -0.7(9) . . . . ?
C13 C3 C15 C25 -179.6(5) . . . . ?
C13 C3 C21 C29 178.2(5) . . . . ?
C13 C9 C10 S1 -176.7(4) . . . . ?
C13 C9 C10 C12 6.2(8) . . . . ?
C14 C16 C27 C12 -2.0(9) . . . . ?
C15 C3 C13 O1 18.1(7) . . . . ?
C15 C3 C13 C9 -159.8(5) . . . . ?
C15 C3 C21 C29 -1.1(8) . . . . ?
C15 C25 C26 C29 -1.7(10) . . . . ?
C16 C14 C23 C20 -0.6(9) . . . . ?
C17 C24 C32 C28 0.3(10) . . . . ?
C18 C4 C8 C5 6.1(9) . . . . ?
C18 C4 C8 C9 -178.3(5) . . . . ?
C18 C17 C24 C32 176.2(5) . . . . ?
C18 C17 C31 C30 -176.8(6) . . . . ?
C20 C12 C27 C16 0.6(8) . . . . ?
C21 C3 C13 O1 -161.2(5) . . . . ?
C21 C3 C13 C9 20.9(7) . . . . ?
C21 C3 C15 C25 -0.3(8) . . . . ?
C23 C14 C16 C27 1.9(9) . . . . ?
C24 C17 C18 O2 -136.8(6) . . . . ?
C24 C17 C18 C4 41.2(8) . . . . ?
C24 C17 C31 C30 -0.6(10) . . . . ?
C25 C26 C29 C21 0.3(10) . . . . ?
C27 C12 C20 C23 0.7(8) . . . . ?
C28 C30 C31 C17 0.7(12) . . . . ?
C30 C28 C32 C24 -0.2(11) . . . . ?
C31 C17 C18 O2 39.3(8) . . . . ?
C31 C17 C18 C4 -142.7(6) . . . . ?
C31 C17 C24 C32 0.1(8) . . . . ?
C32 C28 C30 C31 -0.3(13) . . . . ?

_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_pl
_database_code_depnum_ccdc_archive 'CCDC 2004957'
loop_
_audit_author_name
_audit_author_address
'Farnaz Jafarpour'
;University of Tehran
Iran
;
_audit_update_record             
;
2020-05-20 deposited with the CCDC.	2020-09-08 downloaded from the CCDC.
;
_audit_creation_date             2020-01-27
_audit_creation_method           
;

;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H18 Cl2 O2 S'
_chemical_formula_sum            'C30 H18 Cl2 O2 S'
_chemical_formula_weight         513.40
_chemical_melting_point          ?
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'
Cl Cl 0.1484 0.1585 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_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                   11.465(2)
_cell_length_b                   8.7843(18)
_cell_length_c                   24.642(5)
_cell_angle_alpha                90
_cell_angle_beta                 96.29(3)
_cell_angle_gamma                90
_cell_volume                     2466.8(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16039
_cell_measurement_temperature    290
_cell_measurement_theta_max      25.9
_cell_measurement_theta_min      2.5
_shelx_estimated_absorpt_T_max   0.964
_shelx_estimated_absorpt_T_min   0.896
_exptl_absorpt_coefficient_mu    0.374
_exptl_absorpt_correction_T_max  1.09797
_exptl_absorpt_correction_T_min  0.92347
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'R.H. Blessing, Acta Crystallogr., Sect A 1995, 51, 33-38'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_av_unetI/netI     0.0275
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            16039
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.930
_diffrn_reflns_theta_min         2.463
_diffrn_ambient_temperature      290
_diffrn_detector                 'image-plate detector'
_diffrn_detector_area_resol_mean 0.81
_diffrn_detector_type            MAR345-dtb
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device       'one-circle diffractometer'
_diffrn_measurement_device_type  MAR345
_diffrn_measurement_method       'image-plate detector - phi oscillation'
_diffrn_radiation_monochromator  mirrors
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_target            Mo
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4356
_reflns_number_total             4720
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Automar software package (3.3a, 2015)'
_computing_data_collection       'MAR345 dtb Program (1.24-4, 2013)'
_computing_data_reduction        'Automar software package (3.3a, 2015)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'PLATON (2018)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.334
_refine_diff_density_min         -0.346
_refine_diff_density_rms         0.037
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         4720
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0498
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0500P)²+1.0113P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1213
_refine_ls_wR_factor_ref         0.1248
_refine_special_details          ?
_refinement_description          
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C26(H26), C24(H24), C17(H17), C2(H2), C10(H10), C30(H30), C14(H14), C11(H11),
 C3(H3), C29(H29), C28(H28), C20(H20), C25(H25), C18(H18), C13(H13), C12(H12),
 C27(H27), C21(H21)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Cl1 Cl 0.86119(6) 0.17573(10) 0.86118(3) 0.0895(3) Uani 1 1 d . . . . .
Cl2 Cl 0.42052(7) -0.08194(8) 0.56098(3) 0.0927(3) Uani 1 1 d . . . . .
S1 S 0.34035(5) 0.76720(7) 0.71483(2) 0.06313(18) Uani 1 1 d . . . . .
O2 O 0.4918(2) 0.9107(2) 0.80116(8) 0.0970(7) Uani 1 1 d . . . . .
O1 O 0.15833(17) 0.7244(2) 0.62750(8) 0.0874(6) Uani 1 1 d . . . . .
C26 C 0.6307(3) 0.5790(4) 0.95745(11) 0.0815(8) Uani 1 1 d . . . . .
H26 H 0.659841 0.537359 0.990897 0.098 Uiso 1 1 calc R U . . .
C4 C 0.57133(17) 0.4412(2) 0.76626(7) 0.0479(4) Uani 1 1 d . . . . .
C6 C 0.44909(19) 0.6803(2) 0.75724(8) 0.0556(5) Uani 1 1 d . . . . .
C24 C 0.50205(19) 0.5639(3) 0.87472(9) 0.0572(5) Uani 1 1 d . . . . .
H24 H 0.444029 0.512491 0.852553 0.069 Uiso 1 1 calc R U . . .
C5 C 0.47513(17) 0.5362(2) 0.73920(8) 0.0504(4) Uani 1 1 d . . . . .
C8 C 0.23436(19) 0.6267(3) 0.62584(9) 0.0609(5) Uani 1 1 d . . . . .
C7 C 0.32540(18) 0.6108(3) 0.67300(8) 0.0558(5) Uani 1 1 d . . . . .
C15 C 0.40255(16) 0.4938(2) 0.69063(8) 0.0497(4) Uani 1 1 d . . . . .
C9 C 0.23470(19) 0.5275(3) 0.57707(8) 0.0570(5) Uani 1 1 d . . . . .
C23 C 0.54598(19) 0.7001(2) 0.85712(8) 0.0545(5) Uani 1 1 d . . . . .
C17 C 0.31204(18) 0.2532(3) 0.65160(9) 0.0558(5) Uani 1 1 d . . . . .
H17 H 0.242183 0.281242 0.664785 0.067 Uiso 1 1 calc R U . . .
C2 C 0.77427(19) 0.4179(3) 0.80338(9) 0.0616(5) Uani 1 1 d . . . . .
H2 H 0.850167 0.456724 0.808312 0.074 Uiso 1 1 calc R U . . .
C1 C 0.74927(19) 0.2783(3) 0.82404(8) 0.0591(5) Uani 1 1 d . . . . .
C10 C 0.1304(2) 0.4609(3) 0.55540(10) 0.0690(6) Uani 1 1 d . . . . .
H10 H 0.061624 0.481279 0.570888 0.083 Uiso 1 1 calc R U . . .
C19 C 0.4188(2) 0.0794(3) 0.60197(9) 0.0614(5) Uani 1 1 d . . . . .
C30 C 0.6397(2) 0.2157(2) 0.81523(9) 0.0612(5) Uani 1 1 d . . . . .
H30 H 0.625003 0.119972 0.829081 0.073 Uiso 1 1 calc R U . . .
C14 C 0.3360(2) 0.5004(3) 0.55247(9) 0.0611(5) Uani 1 1 d . . . . .
H14 H 0.406484 0.544996 0.566483 0.073 Uiso 1 1 calc R U . . .
C11 C 0.1274(3) 0.3647(3) 0.51111(12) 0.0810(7) Uani 1 1 d . . . . .
H11 H 0.057520 0.317854 0.497536 0.097 Uiso 1 1 calc R U . . .
C3 C 0.68426(18) 0.5000(3) 0.77502(8) 0.0559(5) Uani 1 1 d . . . . .
H3 H 0.699633 0.596089 0.761626 0.067 Uiso 1 1 calc R U . . .
C22 C 0.4978(2) 0.7726(3) 0.80480(9) 0.0613(5) Uani 1 1 d . . . . .
C29 C 0.55071(19) 0.2964(2) 0.78549(8) 0.0548(5) Uani 1 1 d . . . . .
H29 H 0.476560 0.253217 0.778355 0.066 Uiso 1 1 calc R U . . .
C16 C 0.41025(17) 0.3449(2) 0.66273(8) 0.0498(4) Uani 1 1 d . . . . .
C28 C 0.6324(2) 0.7766(3) 0.89087(10) 0.0671(6) Uani 1 1 d . . . . .
H28 H 0.661746 0.868869 0.879778 0.080 Uiso 1 1 calc R U . . .
C20 C 0.5191(2) 0.1644(3) 0.61406(10) 0.0627(5) Uani 1 1 d . . . . .
H20 H 0.589256 0.133641 0.601741 0.075 Uiso 1 1 calc R U . . .
C25 C 0.5437(2) 0.5040(3) 0.92479(10) 0.0720(6) Uani 1 1 d . . . . .
H25 H 0.513167 0.413222 0.936535 0.086 Uiso 1 1 calc R U . . .
C18 C 0.3156(2) 0.1210(3) 0.62134(9) 0.0621(5) Uani 1 1 d . . . . .
H18 H 0.248889 0.061001 0.614186 0.074 Uiso 1 1 calc R U . . .
C13 C 0.3321(2) 0.4073(3) 0.50727(10) 0.0732(6) Uani 1 1 d . . . . .
H13 H 0.399612 0.391007 0.490311 0.088 Uiso 1 1 calc R U . . .
C12 C 0.2279(3) 0.3381(3) 0.48712(11) 0.0832(8) Uani 1 1 d . . . . .
H12 H 0.225923 0.273335 0.457176 0.100 Uiso 1 1 calc R U . . .
C27 C 0.6746(2) 0.7150(3) 0.94091(11) 0.0793(7) Uani 1 1 d . . . . .
H27 H 0.732621 0.765541 0.963351 0.095 Uiso 1 1 calc R U . . .
C21 C 0.51494(18) 0.2956(3) 0.64459(9) 0.0574(5) Uani 1 1 d . . . . .
H21 H 0.583056 0.352056 0.653223 0.069 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
Cl1 C1 1.743(2) . ?
Cl2 C19 1.742(2) . ?
S1 C6 1.716(2) . ?
S1 C7 1.715(2) . ?
O2 C22 1.218(3) . ?
O1 C8 1.227(3) . ?
C26 H26 0.9300 . ?
C26 C25 1.378(4) . ?
C26 C27 1.375(4) . ?
C4 C5 1.482(3) . ?
C4 C3 1.389(3) . ?
C4 C29 1.386(3) . ?
C6 C5 1.384(3) . ?
C6 C22 1.483(3) . ?
C24 H24 0.9300 . ?
C24 C23 1.386(3) . ?
C24 C25 1.377(3) . ?
C5 C15 1.430(3) . ?
C8 C7 1.481(3) . ?
C8 C9 1.485(3) . ?
C7 C15 1.394(3) . ?
C15 C16 1.485(3) . ?
C9 C10 1.385(3) . ?
C9 C14 1.388(3) . ?
C23 C22 1.489(3) . ?
C23 C28 1.395(3) . ?
C17 H17 0.9300 . ?
C17 C16 1.387(3) . ?
C17 C18 1.383(3) . ?
C2 H2 0.9300 . ?
C2 C1 1.370(3) . ?
C2 C3 1.384(3) . ?
C1 C30 1.367(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.378(4) . ?
C19 C20 1.376(3) . ?
C19 C18 1.373(3) . ?
C30 H30 0.9300 . ?
C30 C29 1.384(3) . ?
C14 H14 0.9300 . ?
C14 C13 1.378(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.371(4) . ?
C3 H3 0.9300 . ?
C29 H29 0.9300 . ?
C16 C21 1.395(3) . ?
C28 H28 0.9300 . ?
C28 C27 1.384(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.380(3) . ?
C25 H25 0.9300 . ?
C18 H18 0.9300 . ?
C13 H13 0.9300 . ?
C13 C12 1.384(4) . ?
C12 H12 0.9300 . ?
C27 H27 0.9300 . ?
C21 H21 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
C7 S1 C6 91.58(10) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 H26 119.8 . . ?
C27 C26 C25 120.5(2) . . ?
C3 C4 C5 119.69(18) . . ?
C29 C4 C5 121.61(18) . . ?
C29 C4 C3 118.64(18) . . ?
C5 C6 S1 112.28(15) . . ?
C5 C6 C22 132.69(19) . . ?
C22 C6 S1 115.02(16) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C25 C24 C23 120.5(2) . . ?
C6 C5 C4 123.12(18) . . ?
C6 C5 C15 112.38(18) . . ?
C15 C5 C4 124.45(18) . . ?
O1 C8 C7 118.8(2) . . ?
O1 C8 C9 120.2(2) . . ?
C7 C8 C9 121.04(19) . . ?
C8 C7 S1 114.30(16) . . ?
C15 C7 S1 112.66(15) . . ?
C15 C7 C8 133.0(2) . . ?
C5 C15 C16 123.94(17) . . ?
C7 C15 C5 111.08(18) . . ?
C7 C15 C16 124.98(18) . . ?
C10 C9 C8 118.8(2) . . ?
C10 C9 C14 119.2(2) . . ?
C14 C9 C8 122.0(2) . . ?
C24 C23 C22 121.81(19) . . ?
C24 C23 C28 119.2(2) . . ?
C28 C23 C22 118.8(2) . . ?
C16 C17 H17 119.2 . . ?
C18 C17 H17 119.2 . . ?
C18 C17 C16 121.5(2) . . ?
C1 C2 H2 120.7 . . ?
C1 C2 C3 118.6(2) . . ?
C3 C2 H2 120.7 . . ?
C2 C1 Cl1 119.06(18) . . ?
C30 C1 Cl1 119.12(19) . . ?
C30 C1 C2 121.8(2) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 C9 120.6(2) . . ?
C11 C10 H10 119.7 . . ?
C20 C19 Cl2 120.31(18) . . ?
C18 C19 Cl2 118.90(18) . . ?
C18 C19 C20 120.8(2) . . ?
C1 C30 H30 120.3 . . ?
C1 C30 C29 119.3(2) . . ?
C29 C30 H30 120.3 . . ?
C9 C14 H14 120.0 . . ?
C13 C14 C9 120.0(2) . . ?
C13 C14 H14 120.0 . . ?
C10 C11 H11 120.1 . . ?
C12 C11 C10 119.8(2) . . ?
C12 C11 H11 120.1 . . ?
C4 C3 H3 119.5 . . ?
C2 C3 C4 121.0(2) . . ?
C2 C3 H3 119.5 . . ?
O2 C22 C6 118.3(2) . . ?
O2 C22 C23 120.2(2) . . ?
C6 C22 C23 121.45(19) . . ?
C4 C29 H29 119.8 . . ?
C30 C29 C4 120.5(2) . . ?
C30 C29 H29 119.8 . . ?
C17 C16 C15 121.00(18) . . ?
C17 C16 C21 117.70(19) . . ?
C21 C16 C15 121.24(18) . . ?
C23 C28 H28 120.0 . . ?
C27 C28 C23 119.9(2) . . ?
C27 C28 H28 120.0 . . ?
C19 C20 H20 120.2 . . ?
C19 C20 C21 119.5(2) . . ?
C21 C20 H20 120.2 . . ?
C26 C25 H25 120.1 . . ?
C24 C25 C26 119.9(3) . . ?
C24 C25 H25 120.1 . . ?
C17 C18 H18 120.4 . . ?
C19 C18 C17 119.3(2) . . ?
C19 C18 H18 120.4 . . ?
C14 C13 H13 120.0 . . ?
C14 C13 C12 120.1(2) . . ?
C12 C13 H13 120.0 . . ?
C11 C12 C13 120.2(3) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C26 C27 C28 120.0(2) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C16 C21 H21 119.4 . . ?
C20 C21 C16 121.1(2) . . ?
C20 C21 H21 119.4 . . ?

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
Cl1 C1 C30 C29 -179.63(17) . . . . ?
Cl2 C19 C20 C21 177.16(18) . . . . ?
Cl2 C19 C18 C17 -176.75(17) . . . . ?
S1 C6 C5 C4 175.62(15) . . . . ?
S1 C6 C5 C15 -1.8(2) . . . . ?
S1 C6 C22 O2 -25.6(3) . . . . ?
S1 C6 C22 C23 150.54(18) . . . . ?
S1 C7 C15 C5 -0.5(2) . . . . ?
S1 C7 C15 C16 -179.85(15) . . . . ?
O1 C8 C7 S1 -19.2(3) . . . . ?
O1 C8 C7 C15 160.9(2) . . . . ?
O1 C8 C9 C10 -46.7(3) . . . . ?
O1 C8 C9 C14 132.9(3) . . . . ?
C4 C5 C15 C7 -175.92(18) . . . . ?
C4 C5 C15 C16 3.5(3) . . . . ?
C6 S1 C7 C8 179.67(17) . . . . ?
C6 S1 C7 C15 -0.44(17) . . . . ?
C6 C5 C15 C7 1.4(2) . . . . ?
C6 C5 C15 C16 -179.18(18) . . . . ?
C24 C23 C22 O2 144.6(3) . . . . ?
C24 C23 C22 C6 -31.5(3) . . . . ?
C24 C23 C28 C27 1.0(3) . . . . ?
C5 C4 C3 C2 175.68(19) . . . . ?
C5 C4 C29 C30 -173.7(2) . . . . ?
C5 C6 C22 O2 153.2(3) . . . . ?
C5 C6 C22 C23 -30.6(4) . . . . ?
C5 C15 C16 C17 125.7(2) . . . . ?
C5 C15 C16 C21 -57.3(3) . . . . ?
C8 C7 C15 C5 179.4(2) . . . . ?
C8 C7 C15 C16 0.0(4) . . . . ?
C8 C9 C10 C11 -178.2(2) . . . . ?
C8 C9 C14 C13 179.9(2) . . . . ?
C7 S1 C6 C5 1.28(17) . . . . ?
C7 S1 C6 C22 -179.67(17) . . . . ?
C7 C8 C9 C10 133.7(2) . . . . ?
C7 C8 C9 C14 -46.7(3) . . . . ?
C7 C15 C16 C17 -55.0(3) . . . . ?
C7 C15 C16 C21 121.9(2) . . . . ?
C15 C16 C21 C20 -173.6(2) . . . . ?
C9 C8 C7 S1 160.38(18) . . . . ?
C9 C8 C7 C15 -19.5(4) . . . . ?
C9 C10 C11 C12 -2.1(4) . . . . ?
C9 C14 C13 C12 -1.4(4) . . . . ?
C23 C24 C25 C26 -0.8(4) . . . . ?
C23 C28 C27 C26 -0.4(4) . . . . ?
C17 C16 C21 C20 3.5(3) . . . . ?
C2 C1 C30 C29 -1.2(3) . . . . ?
C1 C2 C3 C4 -1.7(3) . . . . ?
C1 C30 C29 C4 -2.0(3) . . . . ?
C10 C9 C14 C13 -0.4(3) . . . . ?
C10 C11 C12 C13 0.1(4) . . . . ?
C19 C20 C21 C16 -1.0(3) . . . . ?
C14 C9 C10 C11 2.2(4) . . . . ?
C14 C13 C12 C11 1.6(4) . . . . ?
C3 C4 C5 C6 -53.7(3) . . . . ?
C3 C4 C5 C15 123.4(2) . . . . ?
C3 C4 C29 C30 3.3(3) . . . . ?
C3 C2 C1 Cl1 -178.53(16) . . . . ?
C3 C2 C1 C30 3.0(3) . . . . ?
C22 C6 C5 C4 -3.2(4) . . . . ?
C22 C6 C5 C15 179.4(2) . . . . ?
C22 C23 C28 C27 176.9(2) . . . . ?
C29 C4 C5 C6 123.3(2) . . . . ?
C29 C4 C5 C15 -59.6(3) . . . . ?
C29 C4 C3 C2 -1.4(3) . . . . ?
C16 C17 C18 C19 0.1(3) . . . . ?
C28 C23 C22 O2 -31.2(4) . . . . ?
C28 C23 C22 C6 152.8(2) . . . . ?
C20 C19 C18 C17 2.5(3) . . . . ?
C25 C26 C27 C28 -0.8(4) . . . . ?
C25 C24 C23 C22 -176.2(2) . . . . ?
C25 C24 C23 C28 -0.4(3) . . . . ?
C18 C17 C16 C15 174.06(19) . . . . ?
C18 C17 C16 C21 -3.0(3) . . . . ?
C18 C19 C20 C21 -2.0(4) . . . . ?
C27 C26 C25 C24 1.4(4) . . . . ?

_submission_special_instructions 'No special instructions were received'
