# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_cyg191s
_database_code_depnum_ccdc_archive 'CCDC 1497084'
_audit_update_record             
;
2016-08-01 deposited with the CCDC.
2016-11-29 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C15 H14 O S'
_chemical_formula_iupac          ?
_chemical_formula_weight         242.32
_chemical_absolute_configuration ?

_chemical_melting_point          ?

_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   5.73030(10)
_cell_length_b                   7.7701(2)
_cell_length_c                   27.8613(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1240.52(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6405
_cell_measurement_theta_min      8.3646
_cell_measurement_theta_max      67.3633
_cell_measurement_temperature    103.(2)

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.040
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             512

_exptl_absorpt_coefficient_mu    2.138
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
'TWINABS - Bruker AXS scaling for twinned crystals - Version 2012/1'
_exptl_absorpt_correction_T_min  0.58
_exptl_absorpt_correction_T_max  0.92

_exptl_special_details           
;
;

_diffrn_ambient_temperature      103.(2)

_diffrn_source                   'Incoatec Microfocus Source'
_diffrn_source_type              'Bruker Kappa Duo Apex II'

_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  'Multilayer Mirror'

_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            1300
_diffrn_reflns_av_R_equivalents  0.1736
_diffrn_reflns_av_unetI/netI     0.0396
_diffrn_reflns_theta_min         8.36
_diffrn_reflns_theta_max         67.38
_diffrn_reflns_theta_full        67.38
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measured_fraction_theta_full 0.968
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       32

_refine_special_details          
;

Refined as a 2-component inversion twin.
;

_reflns_number_total             1300
_reflns_number_gt                1258
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0438
_refine_ls_wR_factor_gt          0.1004
_refine_ls_wR_factor_ref         0.1016
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.077
_refine_ls_number_reflns         1300
_refine_ls_number_parameters     155
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0367P)²+1.7476P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.687
_refine_diff_density_min         -0.349
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;

No quotients, so Flack parameter determined by classical intensity fit
;
_refine_ls_abs_structure_Flack   0.53(4)

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'
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'

_computing_data_collection       'APEX3 (Bruker AXS Inc., 2015)'
_computing_cell_refinement       'SAINT V8.35A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.35A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XS, VERSION 2013/1'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP (Bruker AXS Inc., 2015)'
_computing_publication_material  'APEX3 (Bruker AXS Inc., 2015)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.2990(7) 1.0799(5) 0.12455(11) 0.0193(8) Uani d . . . 1 . .
H H1 0.4607 1.1062 0.1262 0.023 Uiso calc U . R 1 . .
C C2 0.2295(7) 0.9305(5) 0.10671(11) 0.0189(8) Uani d . . . 1 . .
H H2 0.0672 0.9061 0.108 0.023 Uiso calc U . R 1 . .
C C3 0.3807(6) 0.7998(4) 0.08521(11) 0.0168(7) Uani d . . . 1 . .
C C4 0.3100(7) 0.6277(5) 0.08428(12) 0.0205(8) Uani d . . . 1 . .
H H4 0.162 0.5975 0.0971 0.025 Uiso calc U . R 1 . .
C C5 0.4500(7) 0.5004(5) 0.06511(11) 0.0201(8) Uani d . . . 1 . .
H H5 0.3975 0.3844 0.0657 0.024 Uiso calc U . R 1 . .
C C6 0.6657(7) 0.5380(4) 0.04493(11) 0.0178(8) Uani d . . . 1 . .
C C7 0.8150(7) 0.3993(5) 0.02353(12) 0.0238(8) Uani d . . . 1 . .
H H7A 0.8116 0.2976 0.0443 0.036 Uiso calc U . R 1 . .
H H7B 0.9759 0.4408 0.0206 0.036 Uiso calc U . R 1 . .
H H7C 0.7551 0.3689 -0.0083 0.036 Uiso calc U . R 1 . .
C C8 0.7361(6) 0.7110(5) 0.04510(11) 0.0180(7) Uani d . . . 1 . .
H H8 0.8812 0.7411 0.0309 0.022 Uiso calc U . R 1 . .
C C9 0.6010(7) 0.8382(5) 0.06520(11) 0.0180(7) Uani d . . . 1 . .
H H9 0.6566 0.9534 0.0656 0.022 Uiso calc U . R 1 . .
C C10 0.1738(6) 1.2266(5) 0.20771(11) 0.0186(7) Uani d . . . 1 . .
C C11 0.0253(8) 1.1514(5) 0.24053(12) 0.0249(9) Uani d . . . 1 . .
H H11 -0.1157 1.0983 0.2304 0.03 Uiso calc U . R 1 . .
C C12 0.0875(9) 1.1552(5) 0.28889(13) 0.0325(10) Uani d . . . 1 . .
H H12 -0.0118 1.1043 0.3122 0.039 Uiso calc U . R 1 . .
C C13 0.2927(9) 1.2327(6) 0.30292(13) 0.0353(10) Uani d . . . 1 . .
H H13 0.3333 1.2355 0.336 0.042 Uiso calc U . R 1 . .
C C14 0.4407(8) 1.3066(6) 0.26939(14) 0.0340(10) Uani d . . . 1 . .
H H14 0.5826 1.3586 0.2794 0.041 Uiso calc U . R 1 . .
C C15 0.3809(7) 1.3043(5) 0.22118(13) 0.0265(9) Uani d . . . 1 . .
H H15 0.4802 1.3552 0.1979 0.032 Uiso calc U . R 1 . .
O O1 -0.1441(5) 1.1495(3) 0.14160(9) 0.0264(6) Uani d . . . 1 . .
S S1 0.08892(16) 1.23159(11) 0.14537(3) 0.0201(2) Uani d . . . 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C2 . 1.324(5) ?
C1 S1 . 1.782(4) ?
C2 C3 . 1.463(5) ?
C3 C4 . 1.397(5) ?
C3 C9 . 1.412(5) ?
C4 C5 . 1.381(5) ?
C5 C6 . 1.389(5) ?
C6 C8 . 1.404(5) ?
C6 C7 . 1.499(5) ?
C8 C9 . 1.374(5) ?
C10 C11 . 1.379(5) ?
C10 C15 . 1.384(5) ?
C10 S1 . 1.804(3) ?
C11 C12 . 1.394(5) ?
C12 C13 . 1.378(6) ?
C13 C14 . 1.386(6) ?
C14 C15 . 1.386(5) ?
O1 S1 . 1.483(3) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 C1 S1 . . 119.9(3) ?
C1 C2 C3 . . 125.8(4) ?
C4 C3 C9 . . 117.0(3) ?
C4 C3 C2 . . 120.0(3) ?
C9 C3 C2 . . 123.0(3) ?
C5 C4 C3 . . 121.6(4) ?
C4 C5 C6 . . 121.5(3) ?
C5 C6 C8 . . 117.1(3) ?
C5 C6 C7 . . 121.2(3) ?
C8 C6 C7 . . 121.7(3) ?
C9 C8 C6 . . 121.9(3) ?
C8 C9 C3 . . 120.8(3) ?
C11 C10 C15 . . 122.3(3) ?
C11 C10 S1 . . 118.8(3) ?
C15 C10 S1 . . 118.9(3) ?
C10 C11 C12 . . 118.3(4) ?
C13 C12 C11 . . 120.1(4) ?
C12 C13 C14 . . 120.8(3) ?
C13 C14 C15 . . 119.8(4) ?
C10 C15 C14 . . 118.7(4) ?
O1 S1 C1 . . 107.49(17) ?
O1 S1 C10 . . 107.55(16) ?
C1 S1 C10 . . 96.73(15) ?



# start Validation Reply Form
_vrf_PLAT987_cyg191s             
;
PROBLEM: The Flack x is >> 0 -  Do a BASF/TWIN Refinement     Please Check
RESPONSE: Racemic twinning.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_cyg190
_database_code_depnum_ccdc_archive 'CCDC 1497085'
_audit_update_record             
;
2016-08-01 deposited with the CCDC.
2016-11-29 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H11 Cl O S'
_chemical_formula_iupac          ?
_chemical_formula_weight         262.74
_chemical_absolute_configuration ?

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   26.557(4)
_cell_length_b                   5.7283(9)
_cell_length_c                   8.4734(14)
_cell_angle_alpha                90
_cell_angle_beta                 105.676(3)
_cell_angle_gamma                90
_cell_volume                     1241.1(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4106
_cell_measurement_theta_min      3.1869
_cell_measurement_theta_max      26.3963
_cell_measurement_temperature    103.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             544

_exptl_absorpt_coefficient_mu    0.455
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.77
_exptl_absorpt_correction_T_max  0.96

_exptl_special_details           
;
;

_diffrn_ambient_temperature      103.(2)

_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'Bruker KappaCCD'

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            6199
_diffrn_reflns_av_R_equivalents  0.0228
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_theta_min         1.59
_diffrn_reflns_theta_max         26.41
_diffrn_reflns_theta_full        26.41
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10

_refine_special_details          
;
;

_reflns_number_total             2479
_reflns_number_gt                2372
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0291
_refine_ls_R_factor_gt           0.0265
_refine_ls_wR_factor_gt          0.0624
_refine_ls_wR_factor_ref         0.0639
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_refine_ls_number_reflns         2479
_refine_ls_number_parameters     154
_refine_ls_number_restraints     2
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0257P)²+1.1584P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.375
_refine_diff_density_min         -0.226
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;

Flack x determined using 1090 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.01(3)

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'

_computing_data_collection       'APEX3 (Bruker AXS Inc., 2015)'
_computing_cell_refinement       'SAINT V8.35A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.35A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT, VERSION 2014/4'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP (Bruker AXS Inc., 2015)'
_computing_publication_material  'APEX3 (Bruker AXS Inc., 2015)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.38581(12) 0.4805(5) 0.3755(4) 0.0151(6) Uani d . . . 1 . .
H H1 0.3853 0.6294 0.4245 0.018 Uiso calc U . R 1 . .
C C2 0.34517(12) 0.4192(5) 0.2401(4) 0.0168(6) Uani d . . . 1 . .
H H2 0.3172 0.5242 0.1963 0.02 Uiso calc U . R 1 . .
C C3 0.34658(12) 0.2016(6) 0.1711(4) 0.0157(7) Uani d . . . 1 . .
C C4 0.38799(12) 0.0491(5) 0.2298(4) 0.0155(6) Uani d . . . 1 . .
H H4 0.3889 -0.0975 0.1782 0.019 Uiso calc U . R 1 . .
C C5 0.42816(12) 0.1140(5) 0.3649(4) 0.0157(6) Uani d . . . 1 . .
H H5 0.4566 0.0105 0.406 0.019 Uiso calc U . R 1 . .
C C6 0.42721(11) 0.3287(5) 0.4408(4) 0.0139(6) Uani d . . . 1 . .
C C7 0.46681(12) 0.3970(5) 0.5918(4) 0.0141(6) Uani d . . . 1 . .
H H7 0.4647 0.5507 0.6317 0.017 Uiso calc U . R 1 . .
C C8 0.50525(12) 0.2617(5) 0.6771(4) 0.0143(6) Uani d . . . 1 . .
H H8 0.5114 0.112 0.6377 0.017 Uiso calc U . R 1 . .
C C9 0.60749(11) 0.3008(5) 0.8351(3) 0.0139(6) Uani d . . . 1 . .
C C10 0.63290(13) 0.0983(5) 0.9023(4) 0.0203(7) Uani d . . . 1 . .
H H10 0.6172 -0.0064 0.9617 0.024 Uiso calc U . R 1 . .
C C11 0.68187(13) 0.0520(6) 0.8808(4) 0.0253(7) Uani d . . . 1 . .
H H11 0.7 -0.0858 0.9261 0.03 Uiso calc U . R 1 . .
C C12 0.70457(12) 0.2059(6) 0.7937(4) 0.0242(7) Uani d . . . 1 . .
H H12 0.7381 0.1725 0.7793 0.029 Uiso calc U . R 1 . .
C C13 0.67868(12) 0.4072(6) 0.7278(4) 0.0231(7) Uani d . . . 1 . .
H H13 0.6943 0.5112 0.6674 0.028 Uiso calc U . R 1 . .
C C14 0.62987(12) 0.4577(5) 0.7496(4) 0.0179(6) Uani d . . . 1 . .
H H14 0.6121 0.5974 0.7066 0.021 Uiso calc U . R 1 . .
Cl Cl1 0.29538(3) 0.11408(14) 0.00610(8) 0.0236(2) Uani d . . . 1 . .
O O1 0.53738(8) 0.2023(4) 0.9945(2) 0.0199(5) Uani d . . . 1 . .
S S1 0.54478(3) 0.36869(12) 0.86644(7) 0.01403(17) Uani d . . . 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C2 . 1.391(4) ?
C1 C6 . 1.394(4) ?
C2 C3 . 1.381(4) ?
C3 C4 . 1.387(4) ?
C3 Cl1 . 1.740(3) ?
C4 C5 . 1.388(4) ?
C5 C6 . 1.391(4) ?
C6 C7 . 1.473(4) ?
C7 C8 . 1.329(4) ?
C8 S1 . 1.773(3) ?
C9 C10 . 1.385(4) ?
C9 C14 . 1.385(4) ?
C9 S1 . 1.798(3) ?
C10 C11 . 1.386(5) ?
C11 C12 . 1.388(5) ?
C12 C13 . 1.381(5) ?
C13 C14 . 1.388(5) ?
O1 S1 . 1.496(2) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 C1 C6 . . 121.5(3) ?
C3 C2 C1 . . 118.2(3) ?
C2 C3 C4 . . 121.7(3) ?
C2 C3 Cl1 . . 119.7(2) ?
C4 C3 Cl1 . . 118.6(2) ?
C3 C4 C5 . . 119.0(3) ?
C4 C5 C6 . . 120.8(3) ?
C5 C6 C1 . . 118.6(3) ?
C5 C6 C7 . . 122.6(3) ?
C1 C6 C7 . . 118.7(3) ?
C8 C7 C6 . . 125.5(3) ?
C7 C8 S1 . . 118.0(2) ?
C10 C9 C14 . . 121.9(3) ?
C10 C9 S1 . . 119.2(2) ?
C14 C9 S1 . . 118.8(2) ?
C9 C10 C11 . . 118.5(3) ?
C10 C11 C12 . . 120.4(3) ?
C13 C12 C11 . . 120.3(3) ?
C12 C13 C14 . . 120.1(3) ?
C9 C14 C13 . . 118.9(3) ?
O1 S1 C8 . . 105.91(13) ?
O1 S1 C9 . . 106.12(13) ?
C8 S1 C9 . . 97.89(14) ?



