# Electronic Supplementary Material (ESI) for Green 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_180534lt_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2008686'
loop_
_audit_author_name
_audit_author_address
kishore
;National Tsing Hua University, Taiwan
Taiwan
;
_audit_update_record             
;
2020-06-08 deposited with the CCDC.	2021-04-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C13 H12 O3 S2'
_chemical_formula_weight         280.35

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      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                   5.5069(6)
_cell_length_b                   13.3044(16)
_cell_length_c                   35.296(4)
_cell_angle_alpha                84.488(5)
_cell_angle_beta                 88.558(5)
_cell_angle_gamma                89.975(5)
_cell_volume                     2573.2(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7717
_cell_measurement_theta_min      2.4302
_cell_measurement_theta_max      26.3007

_exptl_crystal_description       acicular
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_F_000             1168
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    0.410
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8205
_exptl_absorpt_correction_T_max  0.9485
_exptl_absorpt_process_details   'SADABS V2014/4 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            34484
_diffrn_reflns_av_unetI/netI     0.0739
_diffrn_reflns_av_R_equivalents  0.0626
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_theta_min         1.160
_diffrn_reflns_theta_max         26.479
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             10470
_reflns_number_gt                8563
_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 APEX2'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_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)+57.3237P] 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_number_reflns         10470
_refine_ls_number_parameters     653
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1488
_refine_ls_R_factor_gt           0.1323
_refine_ls_wR_factor_ref         0.3075
_refine_ls_wR_factor_gt          0.3010
_refine_ls_goodness_of_fit_ref   1.214
_refine_ls_restrained_S_all      1.214
_refine_ls_shift/su_max          0.003
_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 1.1696(17) 0.1101(7) 0.2303(3) 0.0216(19) Uani 1 1 d . . . . .
H1A H 1.3415 0.1206 0.2220 0.026 Uiso 1 1 calc R U . . .
H1B H 1.1508 0.1310 0.2564 0.026 Uiso 1 1 calc R U . . .
C2 C 1.1073(17) -0.0019(6) 0.2310(2) 0.0180(18) Uani 1 1 d . . . . .
C3 C 0.9030(17) -0.0413(6) 0.2553(3) 0.0189(18) Uani 1 1 d . . . . .
C4 C 0.7608(18) 0.0056(7) 0.2801(3) 0.023(2) Uani 1 1 d . . . . .
H4 H 0.7759 0.0749 0.2841 0.028 Uiso 1 1 calc R U . . .
C5 C 0.5911(18) -0.0592(8) 0.2990(3) 0.026(2) Uani 1 1 d . . . . .
H5 H 0.4773 -0.0390 0.3175 0.031 Uiso 1 1 calc R U . . .
C6 C 0.604(2) -0.1557(8) 0.2883(3) 0.032(2) Uani 1 1 d . . . . .
H6 H 0.5026 -0.2098 0.2985 0.039 Uiso 1 1 calc R U . . .
C7 C 0.9519(16) 0.1268(6) 0.1568(2) 0.0159(17) Uani 1 1 d . . . . .
C8 C 0.7539(16) 0.0659(6) 0.1528(3) 0.0182(18) Uani 1 1 d . . . . .
H8 H 0.6405 0.0515 0.1733 0.022 Uiso 1 1 calc R U . . .
C9 C 0.7221(18) 0.0259(7) 0.1184(3) 0.023(2) Uani 1 1 d . . . . .
H9 H 0.5839 -0.0150 0.1154 0.028 Uiso 1 1 calc R U . . .
C10 C 0.890(2) 0.0447(7) 0.0883(3) 0.025(2) Uani 1 1 d . . . . .
C11 C 1.0904(18) 0.1036(7) 0.0935(3) 0.023(2) Uani 1 1 d . . . . .
H11 H 1.2080 0.1157 0.0734 0.028 Uiso 1 1 calc R U . . .
C12 C 1.1231(17) 0.1455(7) 0.1274(3) 0.0209(19) Uani 1 1 d . . . . .
H12 H 1.2610 0.1865 0.1306 0.025 Uiso 1 1 calc R U . . .
C13 C 0.852(3) 0.0023(9) 0.0506(3) 0.046(3) Uani 1 1 d . . . . .
H13A H 0.9599 0.0372 0.0311 0.069 Uiso 1 1 calc R U . . .
H13B H 0.6830 0.0122 0.0433 0.069 Uiso 1 1 calc R U . . .
H13C H 0.8898 -0.0700 0.0531 0.069 Uiso 1 1 calc R U . . .
C14 C 0.7071(19) 0.3926(7) 0.2739(3) 0.026(2) Uani 1 1 d . . . . .
H14A H 0.8747 0.3917 0.2834 0.031 Uiso 1 1 calc R U . . .
H14B H 0.7133 0.3683 0.2482 0.031 Uiso 1 1 calc R U . . .
C15 C 0.6133(17) 0.5008(7) 0.2707(2) 0.0177(18) Uani 1 1 d . . . . .
C16 C 0.4154(18) 0.5291(7) 0.2462(2) 0.0210(19) Uani 1 1 d . . . . .
C17 C 0.2926(18) 0.4740(7) 0.2221(2) 0.022(2) Uani 1 1 d . . . . .
H17 H 0.3294 0.4055 0.2189 0.027 Uiso 1 1 calc R U . . .
C18 C 0.1076(19) 0.5277(8) 0.2028(3) 0.026(2) Uani 1 1 d . . . . .
H18 H 0.0062 0.4999 0.1851 0.031 Uiso 1 1 calc R U . . .
C19 C 0.089(2) 0.6242(8) 0.2123(3) 0.030(2) Uani 1 1 d . . . . .
H19 H -0.0267 0.6715 0.2020 0.036 Uiso 1 1 calc R U . . .
C20 C 0.4758(15) 0.3681(6) 0.3469(2) 0.0142(17) Uani 1 1 d . . . . .
C21 C 0.2722(17) 0.4283(7) 0.3507(3) 0.0220(19) Uani 1 1 d . . . . .
H21 H 0.1662 0.4423 0.3301 0.026 Uiso 1 1 calc R U . . .
C22 C 0.2254(19) 0.4680(7) 0.3854(3) 0.025(2) Uani 1 1 d . . . . .
H22 H 0.0850 0.5082 0.3885 0.030 Uiso 1 1 calc R U . . .
C23 C 0.3838(18) 0.4490(7) 0.4156(3) 0.023(2) Uani 1 1 d . . . . .
C24 C 0.5886(19) 0.3905(7) 0.4110(3) 0.024(2) Uani 1 1 d . . . . .
H24 H 0.6968 0.3774 0.4314 0.029 Uiso 1 1 calc R U . . .
C25 C 0.6366(17) 0.3508(6) 0.3765(3) 0.0196(19) Uani 1 1 d . . . . .
H25 H 0.7790 0.3119 0.3732 0.024 Uiso 1 1 calc R U . . .
C26 C 0.325(2) 0.4882(9) 0.4538(3) 0.041(3) Uani 1 1 d . . . . .
H26A H 0.3532 0.4346 0.4743 0.061 Uiso 1 1 calc R U . . .
H26B H 0.1550 0.5093 0.4547 0.061 Uiso 1 1 calc R U . . .
H26C H 0.4303 0.5460 0.4571 0.061 Uiso 1 1 calc R U . . .
C27 C 0.0418(16) 0.7971(6) 0.4047(2) 0.0153(17) Uani 1 1 d . . . . .
C28 C -0.1605(18) 0.7453(7) 0.4189(3) 0.024(2) Uani 1 1 d . . . . .
H28 H -0.2234 0.7485 0.4441 0.029 Uiso 1 1 calc R U . . .
C29 C -0.266(2) 0.6867(7) 0.3924(3) 0.032(2) Uani 1 1 d . . . . .
H29 H -0.4114 0.6486 0.3971 0.038 Uiso 1 1 calc R U . . .
C30 C -0.1319(17) 0.6917(7) 0.3589(3) 0.024(2) Uani 1 1 d . . . . .
H30 H -0.1706 0.6551 0.3380 0.029 Uiso 1 1 calc R U . . .
C31 C 0.1967(16) 0.8663(7) 0.4226(2) 0.0158(17) Uani 1 1 d . . . . .
C32 C 0.1275(16) 0.8923(6) 0.4626(2) 0.0152(17) Uani 1 1 d . . . . .
H32A H -0.0462 0.8765 0.4682 0.018 Uiso 1 1 calc R U . . .
H32B H 0.1521 0.9654 0.4644 0.018 Uiso 1 1 calc R U . . .
C33 C 0.1815(17) 0.8468(7) 0.5406(2) 0.0171(18) Uani 1 1 d . . . . .
C34 C 0.2930(16) 0.9161(6) 0.5617(2) 0.0169(17) Uani 1 1 d . . . . .
H34 H 0.4398 0.9486 0.5527 0.020 Uiso 1 1 calc R U . . .
C35 C 0.1865(17) 0.9364(7) 0.5957(2) 0.0183(18) Uani 1 1 d . . . . .
H35 H 0.2605 0.9841 0.6102 0.022 Uiso 1 1 calc R U . . .
C36 C -0.0259(16) 0.8891(6) 0.6094(2) 0.0170(18) Uani 1 1 d . . . . .
C37 C -0.1349(17) 0.8189(6) 0.5875(2) 0.0175(18) Uani 1 1 d . . . . .
H37 H -0.2806 0.7858 0.5966 0.021 Uiso 1 1 calc R U . . .
C38 C -0.0340(17) 0.7978(7) 0.5532(2) 0.0187(18) Uani 1 1 d . . . . .
H38 H -0.1088 0.7510 0.5384 0.022 Uiso 1 1 calc R U . . .
C39 C -0.1392(17) 0.9098(7) 0.6468(2) 0.0217(19) Uani 1 1 d . . . . .
H39A H -0.0901 0.8575 0.6666 0.033 Uiso 1 1 calc R U . . .
H39B H -0.3165 0.9096 0.6450 0.033 Uiso 1 1 calc R U . . .
H39C H -0.0852 0.9760 0.6534 0.033 Uiso 1 1 calc R U . . .
C40 C 0.6279(16) 0.6058(6) 1.0382(2) 0.0149(17) Uani 1 1 d . . . . .
H40A H 0.4561 0.6233 1.0333 0.018 Uiso 1 1 calc R U . . .
H40B H 0.6499 0.5330 1.0355 0.018 Uiso 1 1 calc R U . . .
C41 C 0.6906(16) 0.6280(6) 1.0788(2) 0.0158(17) Uani 1 1 d . . . . .
C42 C 0.5324(16) 0.6966(7) 1.0974(2) 0.0181(18) Uani 1 1 d . . . . .
C43 C 0.3258(18) 0.7472(7) 1.0846(3) 0.025(2) Uani 1 1 d . . . . .
H43 H 0.2601 0.7426 1.0602 0.030 Uiso 1 1 calc R U . . .
C44 C 0.2252(18) 0.8058(7) 1.1119(3) 0.026(2) Uani 1 1 d . . . . .
H44 H 0.0840 0.8461 1.1079 0.031 Uiso 1 1 calc R U . . .
C45 C 0.3506(19) 0.7989(7) 1.1445(3) 0.027(2) Uani 1 1 d . . . . .
H45 H 0.3069 0.8341 1.1659 0.032 Uiso 1 1 calc R U . . .
C46 C 0.6952(16) 0.6568(6) 0.9609(2) 0.0159(17) Uani 1 1 d . . . . .
C47 C 0.8002(16) 0.5874(6) 0.9390(2) 0.0169(18) Uani 1 1 d . . . . .
H47 H 0.9417 0.5516 0.9472 0.020 Uiso 1 1 calc R U . . .
C48 C 0.6957(16) 0.5704(7) 0.9046(2) 0.0181(18) Uani 1 1 d . . . . .
H48 H 0.7687 0.5235 0.8892 0.022 Uiso 1 1 calc R U . . .
C49 C 0.4860(16) 0.6211(7) 0.8926(2) 0.0164(17) Uani 1 1 d . . . . .
C50 C 0.3835(16) 0.6914(7) 0.9156(2) 0.0181(18) Uani 1 1 d . . . . .
H50 H 0.2416 0.7272 0.9075 0.022 Uiso 1 1 calc R U . . .
C51 C 0.4850(16) 0.7094(6) 0.9495(2) 0.0165(17) Uani 1 1 d . . . . .
H51 H 0.4136 0.7567 0.9649 0.020 Uiso 1 1 calc R U . . .
C52 C 0.3751(18) 0.6037(7) 0.8556(2) 0.023(2) Uani 1 1 d . . . . .
H52A H 0.4317 0.6559 0.8358 0.034 Uiso 1 1 calc R U . . .
H52B H 0.1977 0.6068 0.8582 0.034 Uiso 1 1 calc R U . . .
H52C H 0.4230 0.5371 0.8484 0.034 Uiso 1 1 calc R U . . .
O1 O 1.1137(13) 0.2809(4) 0.18922(19) 0.0241(15) Uani 1 1 d . . . . .
O2 O 0.7395(12) 0.1934(5) 0.21594(18) 0.0224(14) Uani 1 1 d . . . . .
O3 O 1.2274(14) -0.0546(5) 0.21128(19) 0.0296(16) Uani 1 1 d . . . . .
O4 O 0.2901(12) 0.2998(5) 0.28813(19) 0.0221(14) Uani 1 1 d . . . . .
O5 O 0.6651(13) 0.2201(5) 0.3138(2) 0.0275(16) Uani 1 1 d . . . . .
O6 O 0.7140(13) 0.5605(5) 0.29012(18) 0.0272(16) Uani 1 1 d . . . . .
O7 O 0.5543(12) 0.8589(6) 0.49377(18) 0.0314(18) Uani 1 1 d . . . . .
O8 O 0.2754(16) 0.7160(5) 0.49183(19) 0.0362(19) Uani 1 1 d . . . . .
O9 O 0.3759(12) 0.9048(5) 0.40653(18) 0.0226(14) Uani 1 1 d . . . . .
O10 O 1.0624(12) 0.6382(6) 1.00641(19) 0.0318(17) Uani 1 1 d . . . . .
O11 O 0.7906(17) 0.7827(5) 1.0109(2) 0.039(2) Uani 1 1 d . . . . .
O12 O 0.8662(12) 0.5891(5) 1.09416(18) 0.0225(14) Uani 1 1 d . . . . .
S1 S 0.9795(4) 0.18830(16) 0.19881(6) 0.0175(5) Uani 1 1 d . . . . .
S2 S 0.8256(5) -0.16620(18) 0.25446(7) 0.0282(6) Uani 1 1 d . . . . .
S3 S 0.5230(4) 0.30862(16) 0.30484(6) 0.0192(5) Uani 1 1 d . . . . .
S4 S 0.2990(5) 0.65018(17) 0.24480(7) 0.0261(5) Uani 1 1 d . . . . .
S5 S 0.3113(4) 0.82108(17) 0.49661(6) 0.0202(5) Uani 1 1 d . . . . .
S6 S 0.1087(5) 0.76971(19) 0.35901(7) 0.0265(6) Uani 1 1 d . . . . .
S7 S 0.8206(4) 0.67812(18) 1.00478(6) 0.0208(5) Uani 1 1 d . . . . .
S8 S 0.5951(5) 0.72056(19) 1.14336(7) 0.0257(5) 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 1.528(12) . ?
C1 S1 1.802(9) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 O3 1.218(11) . ?
C2 C3 1.463(13) . ?
C3 C4 1.357(13) . ?
C3 S2 1.719(9) . ?
C4 C5 1.385(14) . ?
C4 H4 0.9500 . ?
C5 C6 1.375(14) . ?
C5 H5 0.9500 . ?
C6 S2 1.699(11) . ?
C6 H6 0.9500 . ?
C7 C8 1.377(12) . ?
C7 C12 1.387(13) . ?
C7 S1 1.772(9) . ?
C8 C9 1.384(12) . ?
C8 H8 0.9500 . ?
C9 C10 1.395(13) . ?
C9 H9 0.9500 . ?
C10 C11 1.381(14) . ?
C10 C13 1.513(13) . ?
C11 C12 1.384(13) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.524(13) . ?
C14 S3 1.783(10) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 O6 1.237(11) . ?
C15 C16 1.437(13) . ?
C16 C17 1.365(12) . ?
C16 S4 1.731(9) . ?
C17 C18 1.398(15) . ?
C17 H17 0.9500 . ?
C18 C19 1.360(14) . ?
C18 H18 0.9500 . ?
C19 S4 1.708(11) . ?
C19 H19 0.9500 . ?
C20 C25 1.388(12) . ?
C20 C21 1.389(12) . ?
C20 S3 1.761(8) . ?
C21 C22 1.397(13) . ?
C21 H21 0.9500 . ?
C22 C23 1.399(14) . ?
C22 H22 0.9500 . ?
C23 C24 1.386(14) . ?
C23 C26 1.518(13) . ?
C24 C25 1.393(13) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.368(13) . ?
C27 C31 1.453(12) . ?
C27 S6 1.719(8) . ?
C28 C29 1.411(14) . ?
C28 H28 0.9500 . ?
C29 C30 1.374(15) . ?
C29 H29 0.9500 . ?
C30 S6 1.684(10) . ?
C30 H30 0.9500 . ?
C31 O9 1.214(11) . ?
C31 C32 1.527(11) . ?
C32 S5 1.789(9) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.391(12) . ?
C33 C38 1.397(13) . ?
C33 S5 1.757(9) . ?
C34 C35 1.374(12) . ?
C34 H34 0.9500 . ?
C35 C36 1.382(13) . ?
C35 H35 0.9500 . ?
C36 C37 1.411(12) . ?
C36 C39 1.496(12) . ?
C37 C38 1.373(12) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.538(11) . ?
C40 S7 1.778(8) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 O12 1.213(11) . ?
C41 C42 1.452(12) . ?
C42 C43 1.385(14) . ?
C42 S8 1.727(9) . ?
C43 C44 1.400(13) . ?
C43 H43 0.9500 . ?
C44 C45 1.354(15) . ?
C44 H44 0.9500 . ?
C45 S8 1.705(10) . ?
C45 H45 0.9500 . ?
C46 C47 1.379(12) . ?
C46 C51 1.400(12) . ?
C46 S7 1.761(9) . ?
C47 C48 1.392(12) . ?
C47 H47 0.9500 . ?
C48 C49 1.392(12) . ?
C48 H48 0.9500 . ?
C49 C50 1.405(12) . ?
C49 C52 1.494(12) . ?
C50 C51 1.375(12) . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
O1 S1 1.445(6) . ?
O2 S1 1.444(7) . ?
O4 S3 1.435(7) . ?
O5 S3 1.429(7) . ?
O7 S5 1.428(7) . ?
O8 S5 1.438(7) . ?
O10 S7 1.434(7) . ?
O11 S7 1.437(7) . ?

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 S1 112.4(6) . . ?
C2 C1 H1A 109.1 . . ?
S1 C1 H1A 109.1 . . ?
C2 C1 H1B 109.1 . . ?
S1 C1 H1B 109.1 . . ?
H1A C1 H1B 107.9 . . ?
O3 C2 C3 122.7(8) . . ?
O3 C2 C1 119.1(9) . . ?
C3 C2 C1 118.2(8) . . ?
C4 C3 C2 129.9(8) . . ?
C4 C3 S2 112.1(7) . . ?
C2 C3 S2 118.0(6) . . ?
C3 C4 C5 112.3(8) . . ?
C3 C4 H4 123.9 . . ?
C5 C4 H4 123.9 . . ?
C6 C5 C4 113.0(9) . . ?
C6 C5 H5 123.5 . . ?
C4 C5 H5 123.5 . . ?
C5 C6 S2 111.6(8) . . ?
C5 C6 H6 124.2 . . ?
S2 C6 H6 124.2 . . ?
C8 C7 C12 120.9(8) . . ?
C8 C7 S1 119.6(7) . . ?
C12 C7 S1 119.3(7) . . ?
C7 C8 C9 119.2(8) . . ?
C7 C8 H8 120.4 . . ?
C9 C8 H8 120.4 . . ?
C8 C9 C10 121.0(9) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 H9 119.5 . . ?
C11 C10 C9 118.6(8) . . ?
C11 C10 C13 120.6(10) . . ?
C9 C10 C13 120.8(10) . . ?
C10 C11 C12 121.1(9) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 H11 119.4 . . ?
C11 C12 C7 119.1(9) . . ?
C11 C12 H12 120.4 . . ?
C7 C12 H12 120.4 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 S3 112.9(7) . . ?
C15 C14 H14A 109.0 . . ?
S3 C14 H14A 109.0 . . ?
C15 C14 H14B 109.0 . . ?
S3 C14 H14B 109.0 . . ?
H14A C14 H14B 107.8 . . ?
O6 C15 C16 123.2(8) . . ?
O6 C15 C14 117.0(9) . . ?
C16 C15 C14 119.8(8) . . ?
C17 C16 C15 130.2(9) . . ?
C17 C16 S4 110.3(8) . . ?
C15 C16 S4 119.5(7) . . ?
C16 C17 C18 113.7(9) . . ?
C16 C17 H17 123.2 . . ?
C18 C17 H17 123.2 . . ?
C19 C18 C17 112.5(9) . . ?
C19 C18 H18 123.8 . . ?
C17 C18 H18 123.8 . . ?
C18 C19 S4 111.9(8) . . ?
C18 C19 H19 124.0 . . ?
S4 C19 H19 124.0 . . ?
C25 C20 C21 120.7(8) . . ?
C25 C20 S3 119.6(7) . . ?
C21 C20 S3 119.6(7) . . ?
C20 C21 C22 119.1(9) . . ?
C20 C21 H21 120.4 . . ?
C22 C21 H21 120.4 . . ?
C21 C22 C23 120.5(9) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 H22 119.7 . . ?
C24 C23 C22 119.5(9) . . ?
C24 C23 C26 120.2(9) . . ?
C22 C23 C26 120.2(9) . . ?
C23 C24 C25 120.3(9) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C20 C25 C24 119.8(9) . . ?
C20 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C31 129.9(8) . . ?
C28 C27 S6 110.6(7) . . ?
C31 C27 S6 119.5(7) . . ?
C27 C28 C29 113.2(9) . . ?
C27 C28 H28 123.4 . . ?
C29 C28 H28 123.4 . . ?
C30 C29 C28 111.4(9) . . ?
C30 C29 H29 124.3 . . ?
C28 C29 H29 124.3 . . ?
C29 C30 S6 112.5(7) . . ?
C29 C30 H30 123.7 . . ?
S6 C30 H30 123.7 . . ?
O9 C31 C27 122.2(8) . . ?
O9 C31 C32 119.3(8) . . ?
C27 C31 C32 118.4(7) . . ?
C31 C32 S5 109.6(6) . . ?
C31 C32 H32A 109.8 . . ?
S5 C32 H32A 109.8 . . ?
C31 C32 H32B 109.8 . . ?
S5 C32 H32B 109.8 . . ?
H32A C32 H32B 108.2 . . ?
C34 C33 C38 121.8(8) . . ?
C34 C33 S5 119.5(7) . . ?
C38 C33 S5 118.7(7) . . ?
C35 C34 C33 118.6(8) . . ?
C35 C34 H34 120.7 . . ?
C33 C34 H34 120.7 . . ?
C34 C35 C36 121.5(8) . . ?
C34 C35 H35 119.3 . . ?
C36 C35 H35 119.3 . . ?
C35 C36 C37 118.7(8) . . ?
C35 C36 C39 121.5(8) . . ?
C37 C36 C39 119.8(8) . . ?
C38 C37 C36 121.1(8) . . ?
C38 C37 H37 119.4 . . ?
C36 C37 H37 119.4 . . ?
C37 C38 C33 118.2(8) . . ?
C37 C38 H38 120.9 . . ?
C33 C38 H38 120.9 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40 S7 109.5(6) . . ?
C41 C40 H40A 109.8 . . ?
S7 C40 H40A 109.8 . . ?
C41 C40 H40B 109.8 . . ?
S7 C40 H40B 109.8 . . ?
H40A C40 H40B 108.2 . . ?
O12 C41 C42 122.2(8) . . ?
O12 C41 C40 120.4(8) . . ?
C42 C41 C40 117.4(7) . . ?
C43 C42 C41 130.4(8) . . ?
C43 C42 S8 111.3(7) . . ?
C41 C42 S8 118.3(7) . . ?
C42 C43 C44 112.1(9) . . ?
C42 C43 H43 124.0 . . ?
C44 C43 H43 124.0 . . ?
C45 C44 C43 112.8(9) . . ?
C45 C44 H44 123.6 . . ?
C43 C44 H44 123.6 . . ?
C44 C45 S8 112.9(7) . . ?
C44 C45 H45 123.5 . . ?
S8 C45 H45 123.5 . . ?
C47 C46 C51 121.3(8) . . ?
C47 C46 S7 119.9(7) . . ?
C51 C46 S7 118.7(7) . . ?
C46 C47 C48 119.0(8) . . ?
C46 C47 H47 120.5 . . ?
C48 C47 H47 120.5 . . ?
C47 C48 C49 121.0(8) . . ?
C47 C48 H48 119.5 . . ?
C49 C48 H48 119.5 . . ?
C48 C49 C50 118.6(8) . . ?
C48 C49 C52 121.1(8) . . ?
C50 C49 C52 120.3(8) . . ?
C51 C50 C49 121.1(8) . . ?
C51 C50 H50 119.5 . . ?
C49 C50 H50 119.5 . . ?
C50 C51 C46 118.9(8) . . ?
C50 C51 H51 120.5 . . ?
C46 C51 H51 120.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O2 S1 O1 118.9(4) . . ?
O2 S1 C7 107.3(4) . . ?
O1 S1 C7 108.1(4) . . ?
O2 S1 C1 109.2(4) . . ?
O1 S1 C1 105.8(4) . . ?
C7 S1 C1 107.1(4) . . ?
C6 S2 C3 91.0(5) . . ?
O5 S3 O4 119.5(4) . . ?
O5 S3 C20 108.2(4) . . ?
O4 S3 C20 107.0(4) . . ?
O5 S3 C14 106.5(5) . . ?
O4 S3 C14 108.7(4) . . ?
C20 S3 C14 106.2(4) . . ?
C19 S4 C16 91.6(5) . . ?
O7 S5 O8 117.6(5) . . ?
O7 S5 C33 108.9(4) . . ?
O8 S5 C33 108.9(4) . . ?
O7 S5 C32 109.7(4) . . ?
O8 S5 C32 107.3(4) . . ?
C33 S5 C32 103.4(4) . . ?
C30 S6 C27 92.2(5) . . ?
O10 S7 O11 117.2(5) . . ?
O10 S7 C46 109.3(4) . . ?
O11 S7 C46 109.0(4) . . ?
O10 S7 C40 109.8(4) . . ?
O11 S7 C40 107.8(4) . . ?
C46 S7 C40 102.7(4) . . ?
C45 S8 C42 90.9(5) . . ?

_refine_diff_density_max         1.451
_refine_diff_density_min         -0.852
_refine_diff_density_rms         0.161

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_210103LT
_database_code_depnum_ccdc_archive 'CCDC 2057129'
loop_
_audit_author_name
_audit_author_address
Vaibhav
;NTHU
Taiwan
;
_audit_update_record             
;
2021-01-19 deposited with the CCDC.	2021-04-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H11 Cl O3 S'
_chemical_formula_weight         294.74

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_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+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'
'-x, -y, -z'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'
'x-1/2, y, -z-1/2'

_cell_length_a                   13.3682(5)
_cell_length_b                   7.2588(3)
_cell_length_c                   26.6061(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2581.78(17)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7374
_cell_measurement_theta_min      3.0476
_cell_measurement_theta_max      26.3012

_exptl_crystal_description       tabular
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_F_000             1216
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    0.457
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6680
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'SADABS V2014/4 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            21704
_diffrn_reflns_av_unetI/netI     0.0209
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.160
_diffrn_reflns_theta_max         26.415
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2647
_reflns_number_gt                2391
_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       'APEX2 (Bruker AXS, 2010)'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  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)+(0.0348P)²+1.9970P] 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_number_reflns         2647
_refine_ls_number_parameters     172
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0295
_refine_ls_wR_factor_ref         0.0771
_refine_ls_wR_factor_gt          0.0744
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_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
Cl1 Cl 0.20506(3) 0.96138(6) 0.06999(2) 0.02497(12) Uani 1 1 d . . . . .
S1 S 0.39975(3) 1.17120(5) 0.27486(2) 0.01315(11) Uani 1 1 d . . . . .
O1 O 0.50504(8) 1.19916(16) 0.26651(4) 0.0181(2) Uani 1 1 d . . . . .
O2 O 0.34146(8) 1.31817(15) 0.29663(4) 0.0190(3) Uani 1 1 d . . . . .
O3 O 0.45892(8) 1.13232(16) 0.37988(4) 0.0195(3) Uani 1 1 d . . . . .
C1 C 0.25982(12) 1.0191(2) 0.12696(6) 0.0173(3) Uani 1 1 d . . . . .
C2 C 0.19874(11) 1.0758(2) 0.16598(6) 0.0162(3) Uani 1 1 d . . . . .
H11 H 0.1283 1.0831 0.1615 0.019 Uiso 1 1 calc R U . . .
C3 C 0.24170(12) 1.1218(2) 0.21144(6) 0.0157(3) Uani 1 1 d . . . . .
H2 H 0.2012 1.1616 0.2387 0.019 Uiso 1 1 calc R U . . .
C4 C 0.34482(11) 1.1093(2) 0.21698(5) 0.0134(3) Uani 1 1 d . . . . .
C5 C 0.38331(11) 0.9695(2) 0.31165(6) 0.0143(3) Uani 1 1 d . . . . .
H7 H 0.3115 0.9358 0.3117 0.017 Uiso 1 1 calc R U . . .
H8 H 0.4207 0.8669 0.2959 0.017 Uiso 1 1 calc R U . . .
C6 C 0.41838(11) 0.9916(2) 0.36567(6) 0.0144(3) Uani 1 1 d . . . . .
C7 C 0.40143(11) 0.8321(2) 0.39969(6) 0.0160(3) Uani 1 1 d . . . . .
C8 C 0.36452(11) 0.6636(2) 0.38260(6) 0.0178(3) Uani 1 1 d . . . . .
H3 H 0.3476 0.6489 0.3482 0.021 Uiso 1 1 calc R U . . .
C9 C 0.35248(12) 0.5177(2) 0.41555(7) 0.0227(4) Uani 1 1 d . . . . .
H6 H 0.3287 0.4024 0.4036 0.027 Uiso 1 1 calc R U . . .
C10 C 0.37525(14) 0.5406(3) 0.46584(7) 0.0276(4) Uani 1 1 d . . . . .
H1 H 0.3664 0.4409 0.4886 0.033 Uiso 1 1 calc R U . . .
C11 C 0.41095(15) 0.7081(3) 0.48331(7) 0.0300(4) Uani 1 1 d . . . . .
H5 H 0.4262 0.7231 0.5179 0.036 Uiso 1 1 calc R U . . .
C12 C 0.42438(13) 0.8533(2) 0.45038(6) 0.0232(4) Uani 1 1 d . . . . .
H4 H 0.4493 0.9677 0.4624 0.028 Uiso 1 1 calc R U . . .
C13 C 0.40557(11) 1.0509(2) 0.17775(6) 0.0165(3) Uani 1 1 d . . . . .
H10 H 0.4759 1.0418 0.1823 0.020 Uiso 1 1 calc R U . . .
C14 C 0.36288(12) 1.0062(2) 0.13217(6) 0.0189(3) Uani 1 1 d . . . . .
H9 H 0.4033 0.9672 0.1048 0.023 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 1.7344(16) . ?
S1 O1 1.4394(11) . ?
S1 O2 1.4424(11) . ?
S1 C4 1.7646(15) . ?
S1 C5 1.7750(15) . ?
O3 C6 1.2163(19) . ?
C1 C2 1.384(2) . ?
C1 C14 1.388(2) . ?
C2 C3 1.380(2) . ?
C2 H11 0.9500 . ?
C3 C4 1.389(2) . ?
C3 H2 0.9500 . ?
C4 C13 1.389(2) . ?
C5 C6 1.520(2) . ?
C5 H7 0.9900 . ?
C5 H8 0.9900 . ?
C6 C7 1.487(2) . ?
C7 C12 1.392(2) . ?
C7 C8 1.395(2) . ?
C8 C9 1.384(2) . ?
C8 H3 0.9500 . ?
C9 C10 1.382(3) . ?
C9 H6 0.9500 . ?
C10 C11 1.387(3) . ?
C10 H1 0.9500 . ?
C11 C12 1.382(3) . ?
C11 H5 0.9500 . ?
C12 H4 0.9500 . ?
C13 C14 1.379(2) . ?
C13 H10 0.9500 . ?
C14 H9 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 S1 O2 119.08(7) . . ?
O1 S1 C4 107.95(7) . . ?
O2 S1 C4 108.30(7) . . ?
O1 S1 C5 108.82(7) . . ?
O2 S1 C5 108.78(7) . . ?
C4 S1 C5 102.68(7) . . ?
C2 C1 C14 122.07(14) . . ?
C2 C1 Cl1 118.59(12) . . ?
C14 C1 Cl1 119.34(12) . . ?
C3 C2 C1 118.96(14) . . ?
C3 C2 H11 120.5 . . ?
C1 C2 H11 120.5 . . ?
C2 C3 C4 119.34(14) . . ?
C2 C3 H2 120.3 . . ?
C4 C3 H2 120.3 . . ?
C13 C4 C3 121.37(14) . . ?
C13 C4 S1 119.37(12) . . ?
C3 C4 S1 119.26(11) . . ?
C6 C5 S1 113.31(11) . . ?
C6 C5 H7 108.9 . . ?
S1 C5 H7 108.9 . . ?
C6 C5 H8 108.9 . . ?
S1 C5 H8 108.9 . . ?
H7 C5 H8 107.7 . . ?
O3 C6 C7 122.18(14) . . ?
O3 C6 C5 121.34(14) . . ?
C7 C6 C5 116.47(13) . . ?
C12 C7 C8 119.39(15) . . ?
C12 C7 C6 118.03(15) . . ?
C8 C7 C6 122.58(14) . . ?
C9 C8 C7 120.36(15) . . ?
C9 C8 H3 119.8 . . ?
C7 C8 H3 119.8 . . ?
C10 C9 C8 119.74(16) . . ?
C10 C9 H6 120.1 . . ?
C8 C9 H6 120.1 . . ?
C9 C10 C11 120.36(16) . . ?
C9 C10 H1 119.8 . . ?
C11 C10 H1 119.8 . . ?
C12 C11 C10 120.06(16) . . ?
C12 C11 H5 120.0 . . ?
C10 C11 H5 120.0 . . ?
C11 C12 C7 120.09(17) . . ?
C11 C12 H4 120.0 . . ?
C7 C12 H4 120.0 . . ?
C14 C13 C4 119.39(14) . . ?
C14 C13 H10 120.3 . . ?
C4 C13 H10 120.3 . . ?
C13 C14 C1 118.87(15) . . ?
C13 C14 H9 120.6 . . ?
C1 C14 H9 120.6 . . ?

_refine_diff_density_max         0.431
_refine_diff_density_min         -0.360
_refine_diff_density_rms         0.051

_shelxl_version_number           2014/6

