# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 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 
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data_mo_191218d_0m
_database_code_depnum_ccdc_archive 'CCDC 1973077'
loop_
_audit_author_name
_audit_author_address
'xianglong chen'
;CollegeofChemistry,CCNU,Wuhan,China
China
;
_audit_update_record             
;
2019-12-19 deposited with the CCDC.	2020-10-08 downloaded from the CCDC.
;
_audit_creation_date             2019-12-19
_audit_creation_method           
; 
Olex2 1.2 
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) 
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H12 O3 S'
_chemical_formula_sum            'C15 H12 O3 S'
_chemical_formula_weight         272.31
_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                   10.049(3)
_cell_length_b                   10.240(3)
_cell_length_c                   13.391(4)
_cell_angle_alpha                76.934(4)
_cell_angle_beta                 77.667(4)
_cell_angle_gamma                71.574(4)
_cell_volume                     1258.4(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9488
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      31.66
_cell_measurement_theta_min      2.16
_shelx_estimated_absorpt_T_max   0.962
_shelx_estimated_absorpt_T_min   0.950
_exptl_absorpt_coefficient_mu    0.257
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_correction_T_min  0.5142
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2008/1 (Bruker,2008)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_unetI/netI     0.0527
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.892
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12995
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.892
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.852
_diffrn_reflns_theta_min         2.128
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.892
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6575
_reflns_number_total             7696
_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       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XM (Sheldrick, 2008)'
_refine_diff_density_max         0.809
_refine_diff_density_min         -0.706
_refine_diff_density_rms         0.194
_refine_ls_extinction_coef       0.108(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.185
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         7696
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0708
_refine_ls_R_factor_gt           0.0634
_refine_ls_restrained_S_all      1.185
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1100P)²+0.1733P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1627
_refine_ls_wR_factor_ref         0.1778
_refine_special_details          ?
_olex2_refinement_description    
; 
1. Fixed Uiso 
 At 1.2 times of: 
  All C(H) groups, All C(H,H) groups 
2.a Ternary CH refined with riding coordinates: 
 C7(H7), C22(H22) 
2.b Secondary CH2 refined with riding coordinates: 
 C8(H8A,H8B), C23(H23A,H23B) 
2.c Aromatic/amide H refined with riding coordinates: 
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C12(H12), C13(H13), C14(H14), 
 C15(H15), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C27(H27), C28(H28), 
  C29(H29), C30(H30) 
;
_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
C1 C 0.74818(15) 0.74063(15) 0.05816(11) 0.0201(3) Uani 1 1 d . . . . .
C2 C 0.78734(16) 0.62202(16) 0.01147(13) 0.0244(3) Uani 1 1 d . . . . .
H2 H 0.8285 0.5328 0.0492 0.029 Uiso 1 1 calc R . . . .
C3 C 0.76627(18) 0.63412(18) -0.08986(13) 0.0276(3) Uani 1 1 d . . . . .
H3 H 0.7925 0.5531 -0.1210 0.033 Uiso 1 1 calc R . . . .
C4 C 0.70691(19) 0.7646(2) -0.14585(13) 0.0307(3) Uani 1 1 d . . . . .
H4 H 0.6926 0.7725 -0.2151 0.037 Uiso 1 1 calc R . . . .
C5 C 0.66859(19) 0.88307(19) -0.10067(13) 0.0311(3) Uani 1 1 d . . . . .
H5 H 0.6282 0.9722 -0.1389 0.037 Uiso 1 1 calc R . . . .
C6 C 0.68954(17) 0.87096(17) 0.00108(12) 0.0250(3) Uani 1 1 d . . . . .
H6 H 0.6636 0.9523 0.0318 0.030 Uiso 1 1 calc R . . . .
C7 C 0.76426(15) 0.73072(14) 0.16969(11) 0.0192(3) Uani 1 1 d . . . . .
H7 H 0.7547 0.8266 0.1812 0.023 Uiso 1 1 calc R . . . .
C8 C 0.90514(15) 0.63355(17) 0.20211(12) 0.0232(3) Uani 1 1 d . . . . .
H8A H 0.9103 0.5364 0.1989 0.028 Uiso 1 1 calc R . . . .
H8B H 0.9844 0.6587 0.1515 0.028 Uiso 1 1 calc R . . . .
C9 C 0.92522(15) 0.63904(15) 0.30947(12) 0.0222(3) Uani 1 1 d . . . . .
C10 C 0.80166(15) 0.64250(15) 0.39506(11) 0.0206(3) Uani 1 1 d . . . . .
C11 C 0.66405(15) 0.65745(15) 0.37868(11) 0.0200(3) Uani 1 1 d . . . . .
C12 C 0.55230(17) 0.65643(18) 0.46071(13) 0.0275(3) Uani 1 1 d . . . . .
H12 H 0.4593 0.6683 0.4481 0.033 Uiso 1 1 calc R . . . .
C13 C 0.5794(2) 0.6376(2) 0.56168(13) 0.0322(4) Uani 1 1 d . . . . .
H13 H 0.5050 0.6343 0.6186 0.039 Uiso 1 1 calc R . . . .
C14 C 0.7151(2) 0.6237(2) 0.57919(13) 0.0329(4) Uani 1 1 d . . . . .
H14 H 0.7328 0.6116 0.6481 0.039 Uiso 1 1 calc R . . . .
C15 C 0.82475(18) 0.62732(18) 0.49692(13) 0.0277(3) Uani 1 1 d . . . . .
H15 H 0.9166 0.6194 0.5098 0.033 Uiso 1 1 calc R . . . .
O1 O 0.63569(14) 0.53187(13) 0.23889(10) 0.0297(3) Uani 1 1 d . . . . .
O2 O 0.48993(12) 0.77558(14) 0.24244(9) 0.0297(3) Uani 1 1 d . . . . .
O3 O 1.04085(13) 0.63446(14) 0.32693(10) 0.0317(3) Uani 1 1 d . . . . .
S1 S 0.62324(3) 0.67084(4) 0.25363(3) 0.01883(12) Uani 1 1 d . . . . .
C16 C 0.76291(14) 0.22793(15) 0.10171(11) 0.0187(3) Uani 1 1 d . . . . .
C17 C 0.63112(16) 0.30000(19) 0.07070(13) 0.0275(3) Uani 1 1 d . . . . .
H17 H 0.5547 0.3419 0.1193 0.033 Uiso 1 1 calc R . . . .
C18 C 0.61059(18) 0.3110(2) -0.03059(15) 0.0334(4) Uani 1 1 d . . . . .
H18 H 0.5205 0.3602 -0.0509 0.040 Uiso 1 1 calc R . . . .
C19 C 0.72174(19) 0.2501(2) -0.10201(13) 0.0293(3) Uani 1 1 d . . . . .
H19 H 0.7081 0.2585 -0.1715 0.035 Uiso 1 1 calc R . . . .
C20 C 0.85297(18) 0.17679(18) -0.07192(12) 0.0267(3) Uani 1 1 d . . . . .
H20 H 0.9286 0.1340 -0.1207 0.032 Uiso 1 1 calc R . . . .
C21 C 0.87409(16) 0.16575(17) 0.02979(12) 0.0234(3) Uani 1 1 d . . . . .
H21 H 0.9641 0.1159 0.0500 0.028 Uiso 1 1 calc R . . . .
C22 C 0.78139(14) 0.22015(14) 0.21212(11) 0.0183(3) Uani 1 1 d . . . . .
H22 H 0.7090 0.3016 0.2396 0.022 Uiso 1 1 calc R . . . .
C23 C 0.92749(16) 0.22239(16) 0.22654(11) 0.0218(3) Uani 1 1 d . . . . .
H23A H 0.9981 0.1339 0.2115 0.026 Uiso 1 1 calc R . . . .
H23B H 0.9549 0.2999 0.1759 0.026 Uiso 1 1 calc R . . . .
C24 C 0.93186(16) 0.24039(16) 0.33505(12) 0.0224(3) Uani 1 1 d . . . . .
C25 C 0.85550(15) 0.16231(15) 0.42555(11) 0.0207(3) Uani 1 1 d . . . . .
C26 C 0.77175(15) 0.08160(15) 0.41477(11) 0.0197(3) Uani 1 1 d . . . . .
C27 C 0.70138(18) 0.01140(17) 0.50093(13) 0.0272(3) Uani 1 1 d . . . . .
H27 H 0.6443 -0.0424 0.4922 0.033 Uiso 1 1 calc R . . . .
C28 C 0.7160(2) 0.02122(19) 0.59975(13) 0.0322(4) Uani 1 1 d . . . . .
H28 H 0.6686 -0.0261 0.6591 0.039 Uiso 1 1 calc R . . . .
C29 C 0.7992(2) 0.0996(2) 0.61201(13) 0.0317(4) Uani 1 1 d . . . . .
H29 H 0.8095 0.1047 0.6798 0.038 Uiso 1 1 calc R . . . .
C30 C 0.86778(19) 0.17097(19) 0.52614(13) 0.0281(3) Uani 1 1 d . . . . .
H30 H 0.9232 0.2258 0.5356 0.034 Uiso 1 1 calc R . . . .
O4 O 0.86136(15) -0.05416(12) 0.25857(10) 0.0307(3) Uani 1 1 d . . . . .
O5 O 0.60539(14) 0.06369(17) 0.29519(10) 0.0373(3) Uani 1 1 d . . . . .
O6 O 0.99646(15) 0.31576(15) 0.34814(10) 0.0339(3) Uani 1 1 d . . . . .
S2 S 0.74949(4) 0.06372(4) 0.29122(3) 0.02046(12) Uani 1 1 d . . . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.399(2) . ?
C1 C6 1.395(2) . ?
C1 C7 1.514(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.390(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.392(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.387(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.395(2) . ?
C6 H6 0.9500 . ?
C7 H7 1.0000 . ?
C7 C8 1.536(2) . ?
C7 S1 1.7903(14) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.509(2) . ?
C9 C10 1.496(2) . ?
C9 O3 1.2182(18) . ?
C10 C11 1.402(2) . ?
C10 C15 1.398(2) . ?
C11 C12 1.394(2) . ?
C11 S1 1.7734(16) . ?
C12 H12 0.9500 . ?
C12 C13 1.395(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.391(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.385(3) . ?
C15 H15 0.9500 . ?
O1 S1 1.4434(13) . ?
O2 S1 1.4396(12) . ?
C16 C17 1.396(2) . ?
C16 C21 1.396(2) . ?
C16 C22 1.510(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.390(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.387(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.389(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.397(2) . ?
C21 H21 0.9500 . ?
C22 H22 1.0000 . ?
C22 C23 1.529(2) . ?
C22 S2 1.7897(15) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.517(2) . ?
C24 C25 1.500(2) . ?
C24 O6 1.2143(18) . ?
C25 C26 1.399(2) . ?
C25 C30 1.403(2) . ?
C26 C27 1.395(2) . ?
C26 S2 1.7725(16) . ?
C27 H27 0.9500 . ?
C27 C28 1.391(2) . ?
C28 H28 0.9500 . ?
C28 C29 1.383(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.390(2) . ?
C30 H30 0.9500 . ?
O4 S2 1.4432(13) . ?
O5 S2 1.4378(13) . ?

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 C7 121.72(13) . . ?
C6 C1 C2 119.03(14) . . ?
C6 C1 C7 119.24(13) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 C1 120.28(15) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C4 120.18(15) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.08(16) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 120.1 . . ?
C4 C5 C6 119.77(16) . . ?
C6 C5 H5 120.1 . . ?
C1 C6 H6 119.7 . . ?
C5 C6 C1 120.66(15) . . ?
C5 C6 H6 119.7 . . ?
C1 C7 H7 108.1 . . ?
C1 C7 C8 115.55(12) . . ?
C1 C7 S1 108.95(9) . . ?
C8 C7 H7 108.1 . . ?
C8 C7 S1 107.82(10) . . ?
S1 C7 H7 108.1 . . ?
C7 C8 H8A 108.7 . . ?
C7 C8 H8B 108.7 . . ?
H8A C8 H8B 107.6 . . ?
C9 C8 C7 114.22(12) . . ?
C9 C8 H8A 108.7 . . ?
C9 C8 H8B 108.7 . . ?
C10 C9 C8 118.38(12) . . ?
O3 C9 C8 120.76(14) . . ?
O3 C9 C10 120.78(15) . . ?
C11 C10 C9 123.35(13) . . ?
C15 C10 C9 118.52(13) . . ?
C15 C10 C11 118.12(14) . . ?
C10 C11 S1 122.21(11) . . ?
C12 C11 C10 121.72(14) . . ?
C12 C11 S1 116.01(12) . . ?
C11 C12 H12 120.6 . . ?
C11 C12 C13 118.83(15) . . ?
C13 C12 H12 120.6 . . ?
C12 C13 H13 119.9 . . ?
C14 C13 C12 120.14(16) . . ?
C14 C13 H13 119.9 . . ?
C13 C14 H14 119.8 . . ?
C15 C14 C13 120.48(16) . . ?
C15 C14 H14 119.8 . . ?
C10 C15 H15 119.7 . . ?
C14 C15 C10 120.68(15) . . ?
C14 C15 H15 119.7 . . ?
C11 S1 C7 102.58(7) . . ?
O1 S1 C7 109.02(7) . . ?
O1 S1 C11 107.72(7) . . ?
O2 S1 C7 109.70(7) . . ?
O2 S1 C11 109.01(7) . . ?
O2 S1 O1 117.72(8) . . ?
C17 C16 C21 119.17(14) . . ?
C17 C16 C22 119.00(13) . . ?
C21 C16 C22 121.82(13) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 C16 120.66(15) . . ?
C18 C17 H17 119.7 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 119.96(15) . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 120.0 . . ?
C18 C19 C20 119.98(15) . . ?
C20 C19 H19 120.0 . . ?
C19 C20 H20 119.9 . . ?
C19 C20 C21 120.22(14) . . ?
C21 C20 H20 119.9 . . ?
C16 C21 C20 120.00(14) . . ?
C16 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C16 C22 H22 108.0 . . ?
C16 C22 C23 115.55(11) . . ?
C16 C22 S2 110.22(9) . . ?
C23 C22 H22 108.0 . . ?
C23 C22 S2 106.87(10) . . ?
S2 C22 H22 108.0 . . ?
C22 C23 H23A 109.0 . . ?
C22 C23 H23B 109.0 . . ?
H23A C23 H23B 107.8 . . ?
C24 C23 C22 113.05(12) . . ?
C24 C23 H23A 109.0 . . ?
C24 C23 H23B 109.0 . . ?
C25 C24 C23 118.49(12) . . ?
O6 C24 C23 120.61(14) . . ?
O6 C24 C25 120.89(14) . . ?
C26 C25 C24 123.25(13) . . ?
C26 C25 C30 118.19(14) . . ?
C30 C25 C24 118.56(14) . . ?
C25 C26 S2 121.74(11) . . ?
C27 C26 C25 121.55(14) . . ?
C27 C26 S2 116.71(12) . . ?
C26 C27 H27 120.5 . . ?
C28 C27 C26 119.05(16) . . ?
C28 C27 H27 120.5 . . ?
C27 C28 H28 119.9 . . ?
C29 C28 C27 120.27(15) . . ?
C29 C28 H28 119.9 . . ?
C28 C29 H29 119.7 . . ?
C28 C29 C30 120.63(16) . . ?
C30 C29 H29 119.7 . . ?
C25 C30 H30 119.8 . . ?
C29 C30 C25 120.30(16) . . ?
C29 C30 H30 119.8 . . ?
C26 S2 C22 101.59(7) . . ?
O4 S2 C22 108.43(7) . . ?
O4 S2 C26 108.38(7) . . ?
O5 S2 C22 110.56(8) . . ?
O5 S2 C26 108.93(7) . . ?
O5 S2 O4 117.72(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
C1 C2 C3 C4 0.4(2) . . . . ?
C1 C7 C8 C9 173.08(11) . . . . ?
C1 C7 S1 C11 177.20(9) . . . . ?
C1 C7 S1 O1 63.20(11) . . . . ?
C1 C7 S1 O2 -67.04(11) . . . . ?
C2 C1 C6 C5 0.7(2) . . . . ?
C2 C1 C7 C8 44.17(18) . . . . ?
C2 C1 C7 S1 -77.34(15) . . . . ?
C2 C3 C4 C5 0.0(3) . . . . ?
C3 C4 C5 C6 -0.1(3) . . . . ?
C4 C5 C6 C1 -0.3(2) . . . . ?
C6 C1 C2 C3 -0.8(2) . . . . ?
C6 C1 C7 C8 -137.45(14) . . . . ?
C6 C1 C7 S1 101.04(14) . . . . ?
C7 C1 C2 C3 177.58(13) . . . . ?
C7 C1 C6 C5 -177.70(14) . . . . ?
C7 C8 C9 C10 42.48(18) . . . . ?
C7 C8 C9 O3 -140.75(15) . . . . ?
C8 C7 S1 C11 51.10(11) . . . . ?
C8 C7 S1 O1 -62.91(12) . . . . ?
C8 C7 S1 O2 166.85(10) . . . . ?
C8 C9 C10 C11 -7.8(2) . . . . ?
C8 C9 C10 C15 170.92(13) . . . . ?
C9 C10 C11 C12 178.23(14) . . . . ?
C9 C10 C11 S1 1.1(2) . . . . ?
C9 C10 C15 C14 -177.17(15) . . . . ?
C10 C11 C12 C13 -1.1(2) . . . . ?
C10 C11 S1 C7 -22.54(14) . . . . ?
C10 C11 S1 O1 92.41(13) . . . . ?
C10 C11 S1 O2 -138.79(13) . . . . ?
C11 C10 C15 C14 1.6(2) . . . . ?
C11 C12 C13 C14 1.6(3) . . . . ?
C12 C11 S1 C7 160.20(12) . . . . ?
C12 C11 S1 O1 -84.85(14) . . . . ?
C12 C11 S1 O2 43.95(15) . . . . ?
C12 C13 C14 C15 -0.5(3) . . . . ?
C13 C14 C15 C10 -1.1(3) . . . . ?
C15 C10 C11 C12 -0.5(2) . . . . ?
C15 C10 C11 S1 -177.56(12) . . . . ?
O3 C9 C10 C11 175.46(15) . . . . ?
O3 C9 C10 C15 -5.8(2) . . . . ?
S1 C7 C8 C9 -64.81(14) . . . . ?
S1 C11 C12 C13 176.17(13) . . . . ?
C16 C17 C18 C19 -0.1(3) . . . . ?
C16 C22 C23 C24 169.74(12) . . . . ?
C16 C22 S2 C26 -178.26(9) . . . . ?
C16 C22 S2 O4 67.68(11) . . . . ?
C16 C22 S2 O5 -62.75(12) . . . . ?
C17 C16 C21 C20 0.4(2) . . . . ?
C17 C16 C22 C23 -145.19(14) . . . . ?
C17 C16 C22 S2 93.55(14) . . . . ?
C17 C18 C19 C20 0.8(3) . . . . ?
C18 C19 C20 C21 -0.9(3) . . . . ?
C19 C20 C21 C16 0.3(2) . . . . ?
C21 C16 C17 C18 -0.5(2) . . . . ?
C21 C16 C22 C23 34.46(19) . . . . ?
C21 C16 C22 S2 -86.80(14) . . . . ?
C22 C16 C17 C18 179.15(15) . . . . ?
C22 C16 C21 C20 -179.26(13) . . . . ?
C22 C23 C24 C25 41.16(19) . . . . ?
C22 C23 C24 O6 -139.24(16) . . . . ?
C23 C22 S2 C26 55.43(11) . . . . ?
C23 C22 S2 O4 -58.62(11) . . . . ?
C23 C22 S2 O5 170.95(10) . . . . ?
C23 C24 C25 C26 -4.8(2) . . . . ?
C23 C24 C25 C30 175.52(14) . . . . ?
C24 C25 C26 C27 -179.46(14) . . . . ?
C24 C25 C26 S2 0.4(2) . . . . ?
C24 C25 C30 C29 -179.70(15) . . . . ?
C25 C26 C27 C28 -0.5(2) . . . . ?
C25 C26 S2 C22 -25.08(14) . . . . ?
C25 C26 S2 O4 89.02(13) . . . . ?
C25 C26 S2 O5 -141.78(13) . . . . ?
C26 C25 C30 C29 0.6(2) . . . . ?
C26 C27 C28 C29 0.0(3) . . . . ?
C27 C26 S2 C22 154.80(12) . . . . ?
C27 C26 S2 O4 -91.11(13) . . . . ?
C27 C26 S2 O5 38.10(14) . . . . ?
C27 C28 C29 C30 0.8(3) . . . . ?
C28 C29 C30 C25 -1.1(3) . . . . ?
C30 C25 C26 C27 0.2(2) . . . . ?
C30 C25 C26 S2 -179.93(12) . . . . ?
O6 C24 C25 C26 175.58(15) . . . . ?
O6 C24 C25 C30 -4.1(2) . . . . ?
S2 C22 C23 C24 -67.21(14) . . . . ?
S2 C26 C27 C28 179.61(13) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
