# Electronic Supplementary Material (ESI) for Chemical Science.
# 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_K433
_database_code_depnum_ccdc_archive 'CCDC 2052657'
loop_
_audit_author_name
_audit_author_address
'YA CHEN'
;National University of Singapore
Singapore
;
_audit_update_record             
;
2020-12-27 deposited with the CCDC.	2021-09-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H16 Cl2 O3 S'
_chemical_formula_weight         443.32

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'

_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                   7.3445(5)
_cell_length_b                   7.5430(5)
_cell_length_c                   18.6349(12)
_cell_angle_alpha                97.717(2)
_cell_angle_beta                 95.887(2)
_cell_angle_gamma                105.087(2)
_cell_volume                     977.50(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7685
_cell_measurement_theta_min      2.84
_cell_measurement_theta_max      28.30

_exptl_crystal_description       Rod
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      'Not Measured'
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_F_000             456
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.058
_exptl_crystal_size_min          0.028
_exptl_absorpt_coefficient_mu    0.462
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.702817
_exptl_absorpt_correction_T_max  0.862105
_exptl_absorpt_process_details   'Sadabs, (Sheldrick 2012)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Microfocus Sealed Tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8693
_diffrn_reflns_av_unetI/netI     0.0899
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.903
_diffrn_reflns_theta_max         28.313
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8693
_reflns_number_gt                6021
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _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_bruker_data_scaling   'SADABS V2012/1 (Bruker AXS Inc.)'
_computing_cell_refinement       'APEX3 v2016.1-0 (Bruker AXS)'
_computing_data_collection       'APEX3 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.32B (Bruker AXS Inc., 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL--2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXT--(Sheldrick 2015)'
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0455P)²+1.3720P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'Dual Space'
_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         8693
_refine_ls_number_parameters     263
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1045
_refine_ls_R_factor_gt           0.0639
_refine_ls_wR_factor_ref         0.1727
_refine_ls_wR_factor_gt          0.1422
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3147(6) 0.3960(5) 0.7887(2) 0.0250(9) Uani 1 1 d . . . . .
O1 O -0.0525(4) 0.2839(4) 0.74675(17) 0.0339(7) Uani 1 1 d . . . . .
Cl1 Cl 0.82280(18) 0.67834(18) 0.95735(7) 0.0438(3) Uani 1 1 d . . . . .
S1 S 0.12270(16) 0.31873(14) 0.71632(6) 0.0264(3) Uani 1 1 d . . . . .
C2 C 0.4947(6) 0.3899(6) 0.7734(2) 0.0292(10) Uani 1 1 d . . . . .
H2 H 0.510114 0.329453 0.727241 0.035 Uiso 1 1 calc R U . . .
O2 O 0.1548(4) 0.1722(4) 0.66625(16) 0.0323(7) Uani 1 1 d . . . . .
Cl2 Cl 0.75258(18) 1.17486(17) 0.93867(7) 0.0416(3) Uani 1 1 d . . . . .
C3 C 0.6516(6) 0.4734(6) 0.8267(2) 0.0321(10) Uani 1 1 d . . . . .
H3 H 0.775774 0.470126 0.817701 0.039 Uiso 1 1 calc R U . . .
O3 O 0.3210(4) 1.1564(4) 0.40401(17) 0.0334(7) Uani 1 1 d . . . . .
C4 C 0.6239(7) 0.5614(6) 0.8929(2) 0.0311(10) Uani 1 1 d . . . . .
C5 C 0.4461(6) 0.5613(6) 0.9095(2) 0.0280(9) Uani 1 1 d . . . . .
H5 H 0.430976 0.617450 0.956508 0.034 Uiso 1 1 calc R U . . .
C6 C 0.2892(6) 0.4781(6) 0.8567(2) 0.0274(9) Uani 1 1 d . . . . .
H6 H 0.164943 0.477280 0.867007 0.033 Uiso 1 1 calc R U . . .
C7 C 0.2642(6) 0.8111(5) 0.7705(2) 0.0265(9) Uani 1 1 d . . . . .
C8 C 0.4531(6) 0.8438(6) 0.7568(2) 0.0276(9) Uani 1 1 d . . . . .
H8 H 0.479425 0.786151 0.712050 0.033 Uiso 1 1 calc R U . . .
C9 C 0.6018(6) 0.9588(6) 0.8075(2) 0.0309(10) Uani 1 1 d . . . . .
H9 H 0.729281 0.980868 0.797456 0.037 Uiso 1 1 calc R U . . .
C10 C 0.5636(7) 1.0417(6) 0.8733(2) 0.0319(10) Uani 1 1 d . . . . .
C11 C 0.3791(7) 1.0157(6) 0.8878(2) 0.0324(10) Uani 1 1 d . . . . .
H11 H 0.353684 1.075226 0.932387 0.039 Uiso 1 1 calc R U . . .
C12 C 0.2309(7) 0.9010(6) 0.8361(2) 0.0289(9) Uani 1 1 d . . . . .
H12 H 0.103498 0.883535 0.845835 0.035 Uiso 1 1 calc R U . . .
C13 C 0.1055(6) 0.6818(6) 0.7173(2) 0.0281(9) Uani 1 1 d . . . . .
C14 C -0.0696(6) 0.7044(6) 0.7095(3) 0.0332(10) Uani 1 1 d . . . . .
H14A H -0.095882 0.805815 0.738542 0.040 Uiso 1 1 calc R U . . .
H14B H -0.167886 0.619008 0.674867 0.040 Uiso 1 1 calc R U . . .
C15 C 0.1438(6) 0.5195(5) 0.6723(2) 0.0244(9) Uani 1 1 d . . . . .
C16 C 0.1859(6) 0.4997(5) 0.6043(2) 0.0242(9) Uani 1 1 d . . . . .
H16 H 0.199570 0.380590 0.586298 0.029 Uiso 1 1 calc R U . . .
C17 C 0.2145(5) 0.6324(5) 0.5527(2) 0.0232(8) Uani 1 1 d . . . . .
C18 C 0.1774(6) 0.8076(5) 0.5640(2) 0.0259(9) Uani 1 1 d . . . . .
H18 H 0.126074 0.844779 0.606450 0.031 Uiso 1 1 calc R U . . .
C19 C 0.2160(6) 0.9247(5) 0.5134(2) 0.0263(9) Uani 1 1 d . . . . .
H19 H 0.190539 1.042441 0.521261 0.032 Uiso 1 1 calc R U . . .
C20 C 0.2918(6) 0.8734(6) 0.4508(2) 0.0252(9) Uani 1 1 d . . . . .
C21 C 0.3270(6) 0.6997(5) 0.4393(2) 0.0264(9) Uani 1 1 d . . . . .
H21 H 0.378646 0.662773 0.396887 0.032 Uiso 1 1 calc R U . . .
C22 C 0.2867(6) 0.5809(6) 0.4897(2) 0.0243(9) Uani 1 1 d . . . . .
H22 H 0.308921 0.461774 0.480908 0.029 Uiso 1 1 calc R U . . .
C23 C 0.3395(6) 0.9995(6) 0.3974(2) 0.0277(9) Uani 1 1 d . . . . .
H23 H 0.387632 0.955608 0.355124 0.033 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C6 1.387(6) . ?
C1 C2 1.392(6) . ?
C1 S1 1.766(4) . ?
O1 S1 1.435(3) . ?
Cl1 C4 1.744(5) . ?
S1 O2 1.432(3) . ?
S1 C15 1.796(4) . ?
C2 C3 1.389(6) . ?
C2 H2 0.9500 . ?
Cl2 C10 1.737(5) . ?
C3 C4 1.380(6) . ?
C3 H3 0.9500 . ?
O3 C23 1.218(5) . ?
C4 C5 1.373(6) . ?
C5 C6 1.384(6) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.393(6) . ?
C7 C8 1.400(6) . ?
C7 C13 1.484(6) . ?
C8 C9 1.384(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.388(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.378(6) . ?
C11 C12 1.390(6) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.337(6) . ?
C13 C15 1.494(6) . ?
C14 H14A 0.9500 . ?
C14 H14B 0.9500 . ?
C15 C16 1.334(6) . ?
C16 C17 1.471(5) . ?
C16 H16 0.9500 . ?
C17 C22 1.387(6) . ?
C17 C18 1.411(5) . ?
C18 C19 1.378(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.394(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.394(6) . ?
C20 C23 1.473(5) . ?
C21 C22 1.385(6) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 H23 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
C6 C1 C2 121.1(4) . . ?
C6 C1 S1 120.4(3) . . ?
C2 C1 S1 118.1(3) . . ?
O2 S1 O1 118.52(19) . . ?
O2 S1 C1 109.04(19) . . ?
O1 S1 C1 108.68(19) . . ?
O2 S1 C15 108.55(18) . . ?
O1 S1 C15 108.20(19) . . ?
C1 S1 C15 102.70(19) . . ?
C3 C2 C1 119.0(4) . . ?
C3 C2 H2 120.5 . . ?
C1 C2 H2 120.5 . . ?
C4 C3 C2 118.8(4) . . ?
C4 C3 H3 120.6 . . ?
C2 C3 H3 120.6 . . ?
C5 C4 C3 122.5(4) . . ?
C5 C4 Cl1 118.9(3) . . ?
C3 C4 Cl1 118.6(4) . . ?
C4 C5 C6 118.9(4) . . ?
C4 C5 H5 120.6 . . ?
C6 C5 H5 120.6 . . ?
C5 C6 C1 119.5(4) . . ?
C5 C6 H6 120.2 . . ?
C1 C6 H6 120.2 . . ?
C12 C7 C8 117.8(4) . . ?
C12 C7 C13 121.3(4) . . ?
C8 C7 C13 120.9(4) . . ?
C9 C8 C7 121.0(4) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C8 C9 C10 119.5(4) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
C11 C10 C9 120.9(4) . . ?
C11 C10 Cl2 120.0(4) . . ?
C9 C10 Cl2 119.1(4) . . ?
C10 C11 C12 118.9(4) . . ?
C10 C11 H11 120.5 . . ?
C12 C11 H11 120.5 . . ?
C11 C12 C7 121.7(4) . . ?
C11 C12 H12 119.1 . . ?
C7 C12 H12 119.1 . . ?
C14 C13 C7 122.2(4) . . ?
C14 C13 C15 119.4(4) . . ?
C7 C13 C15 118.3(4) . . ?
C13 C14 H14A 120.0 . . ?
C13 C14 H14B 120.0 . . ?
H14A C14 H14B 120.0 . . ?
C16 C15 C13 129.9(4) . . ?
C16 C15 S1 115.5(3) . . ?
C13 C15 S1 114.5(3) . . ?
C15 C16 C17 130.4(4) . . ?
C15 C16 H16 114.8 . . ?
C17 C16 H16 114.8 . . ?
C22 C17 C18 118.8(4) . . ?
C22 C17 C16 116.8(4) . . ?
C18 C17 C16 124.4(4) . . ?
C19 C18 C17 119.8(4) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C18 C19 C20 121.2(4) . . ?
C18 C19 H19 119.4 . . ?
C20 C19 H19 119.4 . . ?
C21 C20 C19 119.0(4) . . ?
C21 C20 C23 119.2(4) . . ?
C19 C20 C23 121.8(4) . . ?
C22 C21 C20 120.0(4) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C22 C17 121.3(4) . . ?
C21 C22 H22 119.4 . . ?
C17 C22 H22 119.4 . . ?
O3 C23 C20 124.1(4) . . ?
O3 C23 H23 118.0 . . ?
C20 C23 H23 118.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 S1 O2 -154.2(3) . . . . ?
C2 C1 S1 O2 32.4(4) . . . . ?
C6 C1 S1 O1 -23.7(4) . . . . ?
C2 C1 S1 O1 162.9(3) . . . . ?
C6 C1 S1 C15 90.8(4) . . . . ?
C2 C1 S1 C15 -82.6(3) . . . . ?
C6 C1 C2 C3 -2.2(6) . . . . ?
S1 C1 C2 C3 171.1(3) . . . . ?
C1 C2 C3 C4 -0.6(6) . . . . ?
C2 C3 C4 C5 3.4(7) . . . . ?
C2 C3 C4 Cl1 -176.1(3) . . . . ?
C3 C4 C5 C6 -3.3(6) . . . . ?
Cl1 C4 C5 C6 176.2(3) . . . . ?
C4 C5 C6 C1 0.4(6) . . . . ?
C2 C1 C6 C5 2.3(6) . . . . ?
S1 C1 C6 C5 -170.9(3) . . . . ?
C12 C7 C8 C9 1.3(6) . . . . ?
C13 C7 C8 C9 -177.6(4) . . . . ?
C7 C8 C9 C10 0.6(6) . . . . ?
C8 C9 C10 C11 -2.0(6) . . . . ?
C8 C9 C10 Cl2 176.3(3) . . . . ?
C9 C10 C11 C12 1.5(6) . . . . ?
Cl2 C10 C11 C12 -176.8(3) . . . . ?
C10 C11 C12 C7 0.4(6) . . . . ?
C8 C7 C12 C11 -1.8(6) . . . . ?
C13 C7 C12 C11 177.1(4) . . . . ?
C12 C7 C13 C14 31.4(6) . . . . ?
C8 C7 C13 C14 -149.7(4) . . . . ?
C12 C7 C13 C15 -147.3(4) . . . . ?
C8 C7 C13 C15 31.5(5) . . . . ?
C14 C13 C15 C16 84.1(6) . . . . ?
C7 C13 C15 C16 -97.2(5) . . . . ?
C14 C13 C15 S1 -93.9(4) . . . . ?
C7 C13 C15 S1 84.8(4) . . . . ?
O2 S1 C15 C16 -0.7(4) . . . . ?
O1 S1 C15 C16 -130.6(3) . . . . ?
C1 S1 C15 C16 114.6(3) . . . . ?
O2 S1 C15 C13 177.6(3) . . . . ?
O1 S1 C15 C13 47.7(3) . . . . ?
C1 S1 C15 C13 -67.1(3) . . . . ?
C13 C15 C16 C17 2.3(8) . . . . ?
S1 C15 C16 C17 -179.7(3) . . . . ?
C15 C16 C17 C22 170.1(4) . . . . ?
C15 C16 C17 C18 -8.5(7) . . . . ?
C22 C17 C18 C19 -1.0(6) . . . . ?
C16 C17 C18 C19 177.5(4) . . . . ?
C17 C18 C19 C20 -0.1(6) . . . . ?
C18 C19 C20 C21 0.6(6) . . . . ?
C18 C19 C20 C23 -178.0(4) . . . . ?
C19 C20 C21 C22 0.0(6) . . . . ?
C23 C20 C21 C22 178.7(4) . . . . ?
C20 C21 C22 C17 -1.2(6) . . . . ?
C18 C17 C22 C21 1.7(6) . . . . ?
C16 C17 C22 C21 -177.0(4) . . . . ?
C21 C20 C23 O3 -177.0(4) . . . . ?
C19 C20 C23 O3 1.6(7) . . . . ?

_refine_diff_density_max         0.708
_refine_diff_density_min         -0.663
_refine_diff_density_rms         0.101



####################################################################### 
# 
# 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_K482
_database_code_depnum_ccdc_archive 'CCDC 2052659'
loop_
_audit_author_name
_audit_author_address
'YA CHEN'
;National University of Singapore
Singapore
;
_audit_update_record             
;
2020-12-27 deposited with the CCDC.	2021-09-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C35 H33 Cl O3 S'
_chemical_formula_weight         569.12

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.6577(3)
_cell_length_b                   27.6265(8)
_cell_length_c                   10.2389(3)
_cell_angle_alpha                90
_cell_angle_beta                 113.3930(10)
_cell_angle_gamma                90
_cell_volume                     3026.51(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9910
_cell_measurement_theta_min      3.20
_cell_measurement_theta_max      69.97

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      'Not Measured'
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_F_000             1200
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.627
_exptl_crystal_size_mid          0.323
_exptl_crystal_size_min          0.266
_exptl_absorpt_coefficient_mu    2.021
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.5957
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_process_details   'Sadabs, (Sheldrick 2012)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22521
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.199
_diffrn_reflns_theta_max         69.966
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5717
_reflns_number_gt                5295
_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_bruker_data_scaling   'SADABS V2012/1 (Bruker AXS Inc.)'
_computing_cell_refinement       'APEX3 v2016.1-0 (Bruker AXS)'
_computing_data_collection       'APEX3 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.32B (Bruker AXS Inc., 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL--2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXT--(Sheldrick 2015)'
_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)+(0.0605P)²+1.9718P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     Dual-space
_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         5717
_refine_ls_number_parameters     395
_refine_ls_number_restraints     39
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0478
_refine_ls_wR_factor_ref         0.1279
_refine_ls_wR_factor_gt          0.1256
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.085
_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 0.07917(5) 0.54570(2) 0.09891(6) 0.05049(17) Uani 1 1 d . . . . .
S1 S 0.41449(4) 0.74245(2) 0.61849(5) 0.03032(14) Uani 1 1 d . . . . .
O1 O 0.61986(19) 0.51671(7) 1.3510(2) 0.0612(5) Uani 1 1 d . . . . .
O2 O 0.43457(14) 0.72491(6) 0.75853(14) 0.0385(3) Uani 1 1 d . . . . .
O3 O 0.44179(14) 0.79244(5) 0.60286(17) 0.0412(3) Uani 1 1 d . . . . .
C1 C 0.5581(2) 0.54561(8) 1.2625(3) 0.0443(5) Uani 1 1 d . . . . .
H1 H 0.491631 0.561278 1.277038 0.053 Uiso 1 1 calc R U . . .
C2 C 0.57837(19) 0.55833(8) 1.1334(2) 0.0365(4) Uani 1 1 d . . . . .
C3 C 0.6646(2) 0.53323(8) 1.0963(3) 0.0447(5) Uani 1 1 d . . . . .
H3 H 0.708530 0.506499 1.152201 0.054 Uiso 1 1 calc R U . . .
C4 C 0.6863(2) 0.54708(8) 0.9786(2) 0.0423(5) Uani 1 1 d . . . . .
H4 H 0.745278 0.529707 0.954103 0.051 Uiso 1 1 calc R U . . .
C5 C 0.62258(18) 0.58645(7) 0.8947(2) 0.0323(4) Uani 1 1 d . . . . .
C6 C 0.53509(18) 0.61123(7) 0.9313(2) 0.0330(4) Uani 1 1 d . . . . .
H6 H 0.490661 0.637851 0.875294 0.040 Uiso 1 1 calc R U . . .
C7 C 0.51287(18) 0.59710(7) 1.0492(2) 0.0343(4) Uani 1 1 d . . . . .
H7 H 0.452638 0.613919 1.072833 0.041 Uiso 1 1 calc R U . . .
C8 C 0.64945(18) 0.60169(7) 0.7700(2) 0.0322(4) Uani 1 1 d . . . . .
C9 C 0.77083(19) 0.58524(8) 0.7619(2) 0.0358(4) Uani 1 1 d . . . . .
H9A H 0.765330 0.550117 0.741166 0.043 Uiso 1 1 calc R U . . .
H9B H 0.840032 0.590237 0.855962 0.043 Uiso 1 1 calc R U . . .
C10 C 0.8017(2) 0.61171(9) 0.6494(2) 0.0427(5) Uani 1 1 d . . . . .
H10A H 0.739997 0.602672 0.553685 0.051 Uiso 1 1 calc R U . . .
H10B H 0.795290 0.647052 0.661017 0.051 Uiso 1 1 calc R U . . .
C11 C 0.9315(2) 0.59969(8) 0.6600(2) 0.0413(5) Uani 1 1 d . . . . .
C12 C 0.9501(3) 0.56872(9) 0.5641(3) 0.0532(6) Uani 1 1 d . . . . .
H12 H 0.880380 0.555127 0.488354 0.064 Uiso 1 1 calc R U . . .
C13 C 1.0719(3) 0.55735(10) 0.5787(4) 0.0642(8) Uani 1 1 d . . . . .
H13 H 1.084108 0.536130 0.512315 0.077 Uiso 1 1 calc R U . . .
C14 C 1.1733(3) 0.57653(9) 0.6876(3) 0.0581(7) Uani 1 1 d . . . . .
H14 H 1.255439 0.568606 0.696597 0.070 Uiso 1 1 calc R U . . .
C15 C 1.1561(2) 0.60735(10) 0.7840(3) 0.0535(6) Uani 1 1 d . . . . .
H15 H 1.226139 0.620625 0.860075 0.064 Uiso 1 1 calc R U . . .
C16 C 1.0357(2) 0.61886(9) 0.7694(2) 0.0466(5) Uani 1 1 d . . . . .
H16 H 1.024350 0.640354 0.835655 0.056 Uiso 1 1 calc R U . . .
C17 C 0.57085(18) 0.62865(7) 0.6686(2) 0.0327(4) Uani 1 1 d . . . . .
C18 C 0.49269(17) 0.65284(7) 0.55809(19) 0.0291(4) Uani 1 1 d . . . . .
C19 C 0.39159(17) 0.62679(7) 0.44147(19) 0.0282(4) Uani 1 1 d . . . . .
C20 C 0.32771(19) 0.64742(7) 0.3076(2) 0.0339(4) Uani 1 1 d . . . . .
H20 H 0.349726 0.678966 0.288611 0.041 Uiso 1 1 calc R U . . .
C21 C 0.2327(2) 0.62254(8) 0.2020(2) 0.0374(5) Uani 1 1 d . . . . .
H21 H 0.189809 0.636847 0.111148 0.045 Uiso 1 1 calc R U . . .
C22 C 0.20085(19) 0.57673(7) 0.2300(2) 0.0354(4) Uani 1 1 d . . . . .
C23 C 0.26376(19) 0.55500(7) 0.3612(2) 0.0353(4) Uani 1 1 d . . . . .
H23 H 0.241700 0.523349 0.379185 0.042 Uiso 1 1 calc R U . . .
C24 C 0.35910(19) 0.58004(7) 0.4654(2) 0.0320(4) Uani 1 1 d . . . . .
H24 H 0.403318 0.565119 0.555086 0.038 Uiso 1 1 calc R U . . .
C25 C 0.50808(18) 0.70706(7) 0.5521(2) 0.0303(4) Uani 1 1 d . . . . .
H25A H 0.487443 0.716426 0.451951 0.036 Uiso 1 1 calc R U . . .
H25B H 0.597016 0.715236 0.607307 0.036 Uiso 1 1 calc R U . . .
C26 C 0.25878(18) 0.73057(7) 0.5044(2) 0.0297(4) Uani 1 1 d . . . . .
C27 C 0.2034(2) 0.75727(8) 0.3805(2) 0.0375(5) Uani 1 1 d . . . . .
H27 H 0.247420 0.783049 0.359797 0.045 Uiso 1 1 calc R U . . .
C28 C 0.0832(2) 0.74590(9) 0.2876(2) 0.0449(5) Uani 1 1 d . . . . .
H28 H 0.044848 0.764187 0.202704 0.054 Uiso 1 1 calc R U . . .
C29 C 0.0168(2) 0.70806(9) 0.3159(2) 0.0441(5) Uani 1 1 d . . . . .
C30 C 0.0748(2) 0.68227(8) 0.4417(2) 0.0410(5) Uani 1 1 d . . . . .
H30 H 0.030730 0.656758 0.463592 0.049 Uiso 1 1 calc R U . . .
C31 C 0.19495(19) 0.69293(7) 0.5354(2) 0.0346(4) Uani 1 1 d . . . . .
H31 H 0.233598 0.674673 0.620303 0.042 Uiso 1 1 calc R U . . .
C32 C -0.1143(2) 0.69441(11) 0.2102(3) 0.0618(7) Uani 1 1 d . . . . .
C33 C -0.1908(5) 0.7378(2) 0.1661(7) 0.0695(12) Uani 0.510(3) 1 d D U P A 1
H33A H -0.153363 0.760175 0.119902 0.104 Uiso 0.510(3) 1 calc R U P A 1
H33B H -0.195542 0.753475 0.249697 0.104 Uiso 0.510(3) 1 calc R U P A 1
H33C H -0.275101 0.728994 0.099041 0.104 Uiso 0.510(3) 1 calc R U P A 1
C34 C -0.0933(4) 0.6771(2) 0.0630(5) 0.0573(11) Uani 0.510(3) 1 d D U P A 1
H34A H -0.174655 0.670135 -0.013677 0.086 Uiso 0.510(3) 1 calc R U P A 1
H34B H -0.041284 0.647880 0.084025 0.086 Uiso 0.510(3) 1 calc R U P A 1
H34C H -0.051911 0.703082 0.033160 0.086 Uiso 0.510(3) 1 calc R U P A 1
C35 C -0.1649(5) 0.6507(3) 0.2517(7) 0.0705(12) Uani 0.510(3) 1 d D U P A 1
H35A H -0.245348 0.642209 0.175705 0.106 Uiso 0.510(3) 1 calc R U P A 1
H35B H -0.176819 0.657211 0.339586 0.106 Uiso 0.510(3) 1 calc R U P A 1
H35C H -0.106200 0.623812 0.267283 0.106 Uiso 0.510(3) 1 calc R U P A 1
C33A C -0.1738(5) 0.7256(3) 0.0855(7) 0.0652(12) Uani 0.490(3) 1 d D U P A 2
H33D H -0.129727 0.722438 0.021938 0.098 Uiso 0.490(3) 1 calc R U P A 2
H33E H -0.170120 0.759380 0.116428 0.098 Uiso 0.490(3) 1 calc R U P A 2
H33F H -0.261253 0.715956 0.034821 0.098 Uiso 0.490(3) 1 calc R U P A 2
C34A C -0.1203(5) 0.6410(2) 0.1796(7) 0.0689(12) Uani 0.490(3) 1 d D U P A 2
H34D H -0.206740 0.631750 0.121014 0.103 Uiso 0.490(3) 1 calc R U P A 2
H34E H -0.090936 0.622926 0.269376 0.103 Uiso 0.490(3) 1 calc R U P A 2
H34F H -0.067045 0.633385 0.128487 0.103 Uiso 0.490(3) 1 calc R U P A 2
C35A C -0.2109(5) 0.7001(3) 0.2983(6) 0.0635(11) Uani 0.490(3) 1 d D U P A 2
H35D H -0.294394 0.688191 0.237857 0.095 Uiso 0.490(3) 1 calc R U P A 2
H35E H -0.216252 0.734266 0.321203 0.095 Uiso 0.490(3) 1 calc R U P A 2
H35F H -0.177566 0.681179 0.386415 0.095 Uiso 0.490(3) 1 calc R U P A 2


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 C22 1.743(2) . ?
S1 O3 1.4404(15) . ?
S1 O2 1.4418(15) . ?
S1 C26 1.7560(19) . ?
S1 C25 1.7881(19) . ?
O1 C1 1.208(3) . ?
C1 C2 1.474(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.392(3) . ?
C2 C7 1.397(3) . ?
C3 C4 1.381(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.402(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.398(3) . ?
C5 C8 1.492(3) . ?
C6 C7 1.387(3) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C17 1.310(3) . ?
C8 C9 1.519(3) . ?
C9 C10 1.524(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.510(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.383(3) . ?
C11 C16 1.389(4) . ?
C12 C13 1.403(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.370(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.378(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.387(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.319(3) . ?
C18 C19 1.488(3) . ?
C18 C25 1.513(3) . ?
C19 C24 1.395(3) . ?
C19 C20 1.396(3) . ?
C20 C21 1.385(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.381(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.385(3) . ?
C23 C24 1.382(3) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.386(3) . ?
C26 C31 1.387(3) . ?
C27 C28 1.381(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.398(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.390(3) . ?
C29 C32 1.528(3) . ?
C30 C31 1.379(3) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C33 1.455(7) . ?
C32 C33A 1.467(7) . ?
C32 C35 1.478(7) . ?
C32 C34A 1.505(7) . ?
C32 C34 1.689(6) . ?
C32 C35A 1.708(6) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C33A H33D 0.9800 . ?
C33A H33E 0.9800 . ?
C33A H33F 0.9800 . ?
C34A H34D 0.9800 . ?
C34A H34E 0.9800 . ?
C34A H34F 0.9800 . ?
C35A H35D 0.9800 . ?
C35A H35E 0.9800 . ?
C35A H35F 0.9800 . ?

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
O3 S1 O2 118.49(9) . . ?
O3 S1 C26 108.72(9) . . ?
O2 S1 C26 108.39(9) . . ?
O3 S1 C25 106.67(9) . . ?
O2 S1 C25 108.17(9) . . ?
C26 S1 C25 105.70(9) . . ?
O1 C1 C2 124.8(2) . . ?
O1 C1 H1 117.6 . . ?
C2 C1 H1 117.6 . . ?
C3 C2 C7 119.39(19) . . ?
C3 C2 C1 121.02(19) . . ?
C7 C2 C1 119.56(19) . . ?
C4 C3 C2 120.2(2) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 120.87(19) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C6 C5 C4 118.79(18) . . ?
C6 C5 C8 121.01(17) . . ?
C4 C5 C8 120.20(18) . . ?
C7 C6 C5 120.24(18) . . ?
C7 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C6 C7 C2 120.51(19) . . ?
C6 C7 H7 119.7 . . ?
C2 C7 H7 119.7 . . ?
C17 C8 C5 121.34(18) . . ?
C17 C8 C9 120.05(18) . . ?
C5 C8 C9 118.61(17) . . ?
C8 C9 C10 113.73(17) . . ?
C8 C9 H9A 108.8 . . ?
C10 C9 H9A 108.8 . . ?
C8 C9 H9B 108.8 . . ?
C10 C9 H9B 108.8 . . ?
H9A C9 H9B 107.7 . . ?
C11 C10 C9 111.75(18) . . ?
C11 C10 H10A 109.3 . . ?
C9 C10 H10A 109.3 . . ?
C11 C10 H10B 109.3 . . ?
C9 C10 H10B 109.3 . . ?
H10A C10 H10B 107.9 . . ?
C12 C11 C16 118.3(2) . . ?
C12 C11 C10 121.3(2) . . ?
C16 C11 C10 120.4(2) . . ?
C11 C12 C13 120.0(3) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C14 C13 C12 120.7(3) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C13 C14 C15 119.9(2) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C14 C15 C16 119.5(3) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
C15 C16 C11 121.6(2) . . ?
C15 C16 H16 119.2 . . ?
C11 C16 H16 119.2 . . ?
C8 C17 C18 174.6(2) . . ?
C17 C18 C19 120.06(18) . . ?
C17 C18 C25 118.94(17) . . ?
C19 C18 C25 121.00(16) . . ?
C24 C19 C20 118.34(18) . . ?
C24 C19 C18 119.37(16) . . ?
C20 C19 C18 122.29(17) . . ?
C21 C20 C19 120.89(19) . . ?
C21 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
C22 C21 C20 119.39(18) . . ?
C22 C21 H21 120.3 . . ?
C20 C21 H21 120.3 . . ?
C21 C22 C23 121.07(19) . . ?
C21 C22 Cl1 119.64(16) . . ?
C23 C22 Cl1 119.29(16) . . ?
C24 C23 C22 119.05(19) . . ?
C24 C23 H23 120.5 . . ?
C22 C23 H23 120.5 . . ?
C23 C24 C19 121.24(18) . . ?
C23 C24 H24 119.4 . . ?
C19 C24 H24 119.4 . . ?
C18 C25 S1 115.20(13) . . ?
C18 C25 H25A 108.5 . . ?
S1 C25 H25A 108.5 . . ?
C18 C25 H25B 108.5 . . ?
S1 C25 H25B 108.5 . . ?
H25A C25 H25B 107.5 . . ?
C27 C26 C31 120.74(19) . . ?
C27 C26 S1 119.50(15) . . ?
C31 C26 S1 119.67(15) . . ?
C28 C27 C26 119.1(2) . . ?
C28 C27 H27 120.5 . . ?
C26 C27 H27 120.5 . . ?
C27 C28 C29 121.4(2) . . ?
C27 C28 H28 119.3 . . ?
C29 C28 H28 119.3 . . ?
C30 C29 C28 118.0(2) . . ?
C30 C29 C32 120.8(2) . . ?
C28 C29 C32 121.2(2) . . ?
C31 C30 C29 121.4(2) . . ?
C31 C30 H30 119.3 . . ?
C29 C30 H30 119.3 . . ?
C30 C31 C26 119.35(19) . . ?
C30 C31 H31 120.3 . . ?
C26 C31 H31 120.3 . . ?
C33 C32 C35 119.7(4) . . ?
C33A C32 C34A 115.4(4) . . ?
C33 C32 C29 109.5(3) . . ?
C33A C32 C29 117.8(3) . . ?
C35 C32 C29 113.5(3) . . ?
C34A C32 C29 109.9(3) . . ?
C33 C32 C34 104.2(4) . . ?
C35 C32 C34 103.9(4) . . ?
C29 C32 C34 104.1(3) . . ?
C33A C32 C35A 102.8(4) . . ?
C34A C32 C35A 102.4(4) . . ?
C29 C32 C35A 106.7(3) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C32 C33A H33D 109.5 . . ?
C32 C33A H33E 109.5 . . ?
H33D C33A H33E 109.5 . . ?
C32 C33A H33F 109.5 . . ?
H33D C33A H33F 109.5 . . ?
H33E C33A H33F 109.5 . . ?
C32 C34A H34D 109.5 . . ?
C32 C34A H34E 109.5 . . ?
H34D C34A H34E 109.5 . . ?
C32 C34A H34F 109.5 . . ?
H34D C34A H34F 109.5 . . ?
H34E C34A H34F 109.5 . . ?
C32 C35A H35D 109.5 . . ?
C32 C35A H35E 109.5 . . ?
H35D C35A H35E 109.5 . . ?
C32 C35A H35F 109.5 . . ?
H35D C35A H35F 109.5 . . ?
H35E C35A H35F 109.5 . . ?

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
O1 C1 C2 C3 7.1(4) . . . . ?
O1 C1 C2 C7 -170.9(2) . . . . ?
C7 C2 C3 C4 1.0(4) . . . . ?
C1 C2 C3 C4 -177.1(2) . . . . ?
C2 C3 C4 C5 0.1(4) . . . . ?
C3 C4 C5 C6 -0.8(3) . . . . ?
C3 C4 C5 C8 178.5(2) . . . . ?
C4 C5 C6 C7 0.4(3) . . . . ?
C8 C5 C6 C7 -178.85(18) . . . . ?
C5 C6 C7 C2 0.6(3) . . . . ?
C3 C2 C7 C6 -1.3(3) . . . . ?
C1 C2 C7 C6 176.7(2) . . . . ?
C6 C5 C8 C17 -19.6(3) . . . . ?
C4 C5 C8 C17 161.1(2) . . . . ?
C6 C5 C8 C9 160.44(19) . . . . ?
C4 C5 C8 C9 -18.8(3) . . . . ?
C17 C8 C9 C10 12.9(3) . . . . ?
C5 C8 C9 C10 -167.12(19) . . . . ?
C8 C9 C10 C11 171.43(19) . . . . ?
C9 C10 C11 C12 104.5(3) . . . . ?
C9 C10 C11 C16 -74.1(3) . . . . ?
C16 C11 C12 C13 0.0(4) . . . . ?
C10 C11 C12 C13 -178.5(2) . . . . ?
C11 C12 C13 C14 0.2(4) . . . . ?
C12 C13 C14 C15 0.0(4) . . . . ?
C13 C14 C15 C16 -0.3(4) . . . . ?
C14 C15 C16 C11 0.6(4) . . . . ?
C12 C11 C16 C15 -0.4(3) . . . . ?
C10 C11 C16 C15 178.2(2) . . . . ?
C17 C18 C19 C24 16.7(3) . . . . ?
C25 C18 C19 C24 -163.52(17) . . . . ?
C17 C18 C19 C20 -163.02(19) . . . . ?
C25 C18 C19 C20 16.7(3) . . . . ?
C24 C19 C20 C21 1.3(3) . . . . ?
C18 C19 C20 C21 -178.94(18) . . . . ?
C19 C20 C21 C22 0.1(3) . . . . ?
C20 C21 C22 C23 -1.1(3) . . . . ?
C20 C21 C22 Cl1 178.66(16) . . . . ?
C21 C22 C23 C24 0.6(3) . . . . ?
Cl1 C22 C23 C24 -179.14(15) . . . . ?
C22 C23 C24 C19 0.9(3) . . . . ?
C20 C19 C24 C23 -1.8(3) . . . . ?
C18 C19 C24 C23 178.44(18) . . . . ?
C17 C18 C25 S1 -94.53(19) . . . . ?
C19 C18 C25 S1 85.69(19) . . . . ?
O3 S1 C25 C18 -179.65(14) . . . . ?
O2 S1 C25 C18 51.87(16) . . . . ?
C26 S1 C25 C18 -64.05(16) . . . . ?
O3 S1 C26 C27 28.11(19) . . . . ?
O2 S1 C26 C27 158.15(16) . . . . ?
C25 S1 C26 C27 -86.09(18) . . . . ?
O3 S1 C26 C31 -155.33(16) . . . . ?
O2 S1 C26 C31 -25.29(19) . . . . ?
C25 S1 C26 C31 90.47(17) . . . . ?
C31 C26 C27 C28 -0.1(3) . . . . ?
S1 C26 C27 C28 176.46(17) . . . . ?
C26 C27 C28 C29 -0.1(3) . . . . ?
C27 C28 C29 C30 0.7(4) . . . . ?
C27 C28 C29 C32 -177.7(2) . . . . ?
C28 C29 C30 C31 -1.0(3) . . . . ?
C32 C29 C30 C31 177.4(2) . . . . ?
C29 C30 C31 C26 0.8(3) . . . . ?
C27 C26 C31 C30 -0.3(3) . . . . ?
S1 C26 C31 C30 -176.79(16) . . . . ?
C30 C29 C32 C33 132.9(4) . . . . ?
C28 C29 C32 C33 -48.8(5) . . . . ?
C30 C29 C32 C33A 175.0(4) . . . . ?
C28 C29 C32 C33A -6.6(5) . . . . ?
C30 C29 C32 C35 -3.8(5) . . . . ?
C28 C29 C32 C35 174.5(4) . . . . ?
C30 C29 C32 C34A -50.1(5) . . . . ?
C28 C29 C32 C34A 128.3(4) . . . . ?
C30 C29 C32 C34 -116.1(3) . . . . ?
C28 C29 C32 C34 62.2(4) . . . . ?
C30 C29 C32 C35A 60.2(4) . . . . ?
C28 C29 C32 C35A -121.4(3) . . . . ?

_refine_diff_density_max         0.701
_refine_diff_density_min         -0.377
_refine_diff_density_rms         0.052



