# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_Compound_3ai
_audit_block_doi                 10.5517/ccdc.csd.cc1mm7t9
_database_code_depnum_ccdc_archive 'CCDC 1508051'
_audit_update_record             
;
2016-10-04 deposited with the CCDC.
2017-07-19 downloaded from the CCDC.
;

_audit_creation_date             2016-10-4
_audit_creation_method           
'generated by ACTA instruction via SHELXL-2014/7'
_shelx_SHELXL_version_number     2014/7
#-----------------------------------------------------------------------------#


_chemical_formula_moiety         'C19 H20 Cl N O2 S'
_chemical_formula_sum            'C19 H20 Cl N O2 S'
_chemical_formula_weight         361.87

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'
N N 0.0061 0.0033 '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           19
_space_group_name_H-M_alt        'P 21 21 21'
_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, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   10.4650(11)
_cell_length_b                   10.6780(10)
_cell_length_c                   16.0955(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1798.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    8193
_cell_measurement_theta_min      3.1698
_cell_measurement_theta_max      27.4662

_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.300
_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless
_exptl_crystal_preparation       
'mounted on the CryoLoop with Palaton oil and placed in N2 stream at 200(2) K'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_F_000             760
_exptl_special_details           ?

_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_coefficient_mu    0.339
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8194
_shelx_estimated_absorpt_T_min   0.876
_shelx_estimated_absorpt_T_max   0.905

# EXPERIMENTAL DATA
_diffrn_radiation_wavelength     0.71070
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_detector       CCD
_diffrn_measurement_method       'ω and φ'
_diffrn_measurement_device       'Mercury CCD (2x2 bin mode)'
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_device_details 'AFC7: Eulerian 3-circle'
_diffrn_detector_area_resol_mean 7.32
_diffrn_ambient_temperature      200(2)
_diffrn_source_power             15.0000
_diffrn_source_voltage           60.0000
_diffrn_source_current           250.0000


_diffrn_reflns_number            17245
_diffrn_reflns_av_unetI/netI     0.0324
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_min         3.170
_diffrn_reflns_theta_max         27.475
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.980

_diffrn_measurement_details      
;
scan:
	Number of images: 360
	           Slice: -80.0000 - 100.0000
	     Image width: 0.5000
	        Exp time: 4.0000
	   Rotation axis: Phi
	           Omega: 0.0000
	             Chi: 0.0000
	             Phi: 0.0000
	             XTD: 35.1706
	          2theta: 9.7913
scan:
	Number of images: 100
	           Slice: -30.0000 - 20.0000
	     Image width: 0.5000
	        Exp time: 4.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 90.0000
	             Phi: 0.0000
	             XTD: 35.1706
	          2theta: 9.7913
scan:
	Number of images: 100
	           Slice: -30.0000 - 20.0000
	     Image width: 0.5000
	        Exp time: 4.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 90.0000
	             Phi: 90.0000
	             XTD: 35.1706
	          2theta: 9.7913
scan:
	Number of images: 100
	           Slice: -30.0000 - 20.0000
	     Image width: 0.5000
	        Exp time: 4.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 90.0000
	             Phi: 180.0000
	             XTD: 35.1706
	          2theta: 9.7913

;


_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    SIR97
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'


#--------- REFINEMENT INFORMATION ------------------

_reflns_number_total             4049
_reflns_number_gt                3866
_reflns_threshold_expression     'I > 2σ(I)'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0580P)²+0.0138P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_number_reflns         4049
_refine_ls_number_parameters     297
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0348
_refine_ls_wR_factor_ref         0.0906
_refine_ls_wR_factor_gt          0.0885
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_restrained_S_all      1.082
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

_refine_ls_abs_structure_details 
;
 Flack x determined using 1566 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.022(16)
_chemical_absolute_configuration ad

_refine_diff_density_max         0.267
_refine_diff_density_min         -0.231
_refine_diff_density_rms         0.037

_reflns_Friedel_coverage         0.762
_reflns_Friedel_fraction_max     0.988
_reflns_Friedel_fraction_full    0.986

_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.
;

#---------ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS-----------
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.97698(5) 0.73386(5) 0.54671(3) 0.03338(16) Uani 1 1 d . . . . .
O1 O 0.91454(18) 0.67119(16) 0.47934(11) 0.0458(4) Uani 1 1 d . . . . .
O2 O 1.10702(16) 0.70494(17) 0.56646(12) 0.0457(4) Uani 1 1 d . . . . .
N1 N 0.89345(16) 0.70657(15) 0.62985(11) 0.0294(4) Uani 1 1 d . . . . .
C1 C 0.7519(2) 0.69969(18) 0.62498(13) 0.0285(4) Uani 1 1 d . . . . .
H1A H 0.734(2) 0.685(2) 0.5701(17) 0.030(6) Uiso 1 1 d . . . . .
C2 C 0.6921(2) 0.8254(2) 0.64870(14) 0.0323(4) Uani 1 1 d . . . . .
H2A H 0.600(3) 0.812(2) 0.6599(16) 0.034(6) Uiso 1 1 d . . . . .
H2B H 0.688(3) 0.875(3) 0.5992(19) 0.045(7) Uiso 1 1 d . . . . .
C3 C 0.7606(2) 0.89799(17) 0.71507(14) 0.0323(4) Uani 1 1 d . . . . .
C4 C 0.8744(2) 0.86380(18) 0.74390(13) 0.0317(4) Uani 1 1 d . . . . .
C5 C 0.94282(19) 0.7498(2) 0.70994(13) 0.0316(4) Uani 1 1 d . . . . .
H5A H 1.040(3) 0.774(2) 0.7031(17) 0.045(7) Uiso 1 1 d . . . . .
H5B H 0.938(3) 0.675(2) 0.7499(18) 0.038(7) Uiso 1 1 d . . . . .
C6 C 0.6895(3) 1.0141(3) 0.7423(2) 0.0534(7) Uani 1 1 d . . . . .
H6A H 0.607(3) 0.987(3) 0.775(2) 0.062(9) Uiso 1 1 d . . . . .
H6B H 0.748(4) 1.069(3) 0.778(2) 0.069(10) Uiso 1 1 d . . . . .
H6C H 0.661(5) 1.061(4) 0.691(3) 0.112(16) Uiso 1 1 d . . . . .
C7 C 0.9483(3) 0.9277(3) 0.81090(18) 0.0503(6) Uani 1 1 d . . . . .
H7A H 0.971(3) 0.867(3) 0.855(2) 0.061(9) Uiso 1 1 d . . . . .
H7B H 0.900(4) 0.997(4) 0.839(3) 0.094(13) Uiso 1 1 d . . . . .
H7C H 1.034(4) 0.960(3) 0.789(2) 0.071(10) Uiso 1 1 d . . . . .
C8 C 0.71217(19) 0.58758(19) 0.67690(14) 0.0296(4) Uani 1 1 d . . . . .
C9 C 0.6741(2) 0.5952(2) 0.75945(15) 0.0363(5) Uani 1 1 d . . . . .
H9A H 0.668(3) 0.678(3) 0.7866(18) 0.046(8) Uiso 1 1 d . . . . .
C10 C 0.6486(2) 0.4874(2) 0.80542(17) 0.0430(5) Uani 1 1 d . . . . .
H10A H 0.624(3) 0.488(3) 0.863(2) 0.053(8) Uiso 1 1 d . . . . .
C11 C 0.6592(3) 0.3706(2) 0.76852(18) 0.0464(6) Uani 1 1 d . . . . .
H11A H 0.635(3) 0.295(3) 0.8031(19) 0.053(8) Uiso 1 1 d . . . . .
C12 C 0.6940(3) 0.3625(2) 0.6861(2) 0.0500(6) Uani 1 1 d . . . . .
H12A H 0.706(3) 0.291(3) 0.659(2) 0.065(10) Uiso 1 1 d . . . . .
C13 C 0.7212(2) 0.4696(2) 0.64069(17) 0.0412(5) Uani 1 1 d . . . . .
H13A H 0.751(3) 0.462(3) 0.581(2) 0.051(8) Uiso 1 1 d . . . . .
C14 C 0.9725(2) 0.8970(2) 0.52617(13) 0.0334(4) Uani 1 1 d . . . . .
C15 C 0.8779(3) 0.9449(2) 0.47505(17) 0.0441(6) Uani 1 1 d . . . . .
H15A H 0.814(3) 0.891(3) 0.450(2) 0.072(10) Uiso 1 1 d . . . . .
C16 C 0.8735(3) 1.0726(3) 0.46024(18) 0.0497(6) Uani 1 1 d . . . . .
H16A H 0.813(3) 1.114(3) 0.424(2) 0.065(9) Uiso 1 1 d . . . . .
C17 C 0.9629(3) 1.1491(2) 0.49641(16) 0.0468(6) Uani 1 1 d . . . . .
C18 C 1.0570(3) 1.1025(2) 0.54874(17) 0.0458(6) Uani 1 1 d . . . . .
H18A H 1.125(3) 1.155(3) 0.5777(17) 0.041(7) Uiso 1 1 d . . . . .
C19 C 1.0617(2) 0.9744(2) 0.56351(16) 0.0413(5) Uani 1 1 d . . . . .
H19A H 1.129(3) 0.938(3) 0.595(2) 0.057(9) Uiso 1 1 d . . . . .
Cl1 Cl 0.95974(11) 1.30924(6) 0.47503(5) 0.0713(3) Uani 1 1 d . . . . .




#--------------MOLECULAR GEOMETRY------------------

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O2 1.4313(18) . ?
S1 O1 1.4320(18) . ?
S1 N1 1.6247(18) . ?
S1 C14 1.773(2) . ?
N1 C5 1.463(3) . ?
N1 C1 1.485(3) . ?
C1 C8 1.518(3) . ?
C1 C2 1.529(3) . ?
C1 H1A 0.92(3) . ?
C2 C3 1.502(3) . ?
C2 H2A 0.99(3) . ?
C2 H2B 0.96(3) . ?
C3 C4 1.330(3) . ?
C3 C6 1.511(3) . ?
C4 C7 1.492(3) . ?
C4 C5 1.515(3) . ?
C5 H5A 1.05(3) . ?
C5 H5B 1.03(3) . ?
C6 H6A 1.05(4) . ?
C6 H6B 1.02(4) . ?
C6 H6C 1.01(5) . ?
C7 H7A 1.00(3) . ?
C7 H7B 1.00(5) . ?
C7 H7C 1.02(4) . ?
C8 C9 1.390(3) . ?
C8 C13 1.391(3) . ?
C9 C10 1.394(3) . ?
C9 H9A 0.99(3) . ?
C10 C11 1.386(4) . ?
C10 H10A 0.96(3) . ?
C11 C12 1.378(4) . ?
C11 H11A 1.01(3) . ?
C12 C13 1.387(4) . ?
C12 H12A 0.89(3) . ?
C13 H13A 1.01(3) . ?
C14 C19 1.384(3) . ?
C14 C15 1.386(3) . ?
C15 C16 1.385(4) . ?
C15 H15A 0.97(4) . ?
C16 C17 1.371(4) . ?
C16 H16A 0.97(4) . ?
C17 C18 1.388(4) . ?
C17 Cl1 1.745(2) . ?
C18 C19 1.388(4) . ?
C18 H18A 1.02(3) . ?
C19 H19A 0.95(4) . ?

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
O2 S1 O1 120.08(11) . . ?
O2 S1 N1 106.85(10) . . ?
O1 S1 N1 107.12(10) . . ?
O2 S1 C14 106.16(11) . . ?
O1 S1 C14 107.81(11) . . ?
N1 S1 C14 108.39(10) . . ?
C5 N1 C1 114.47(16) . . ?
C5 N1 S1 118.63(13) . . ?
C1 N1 S1 120.14(14) . . ?
N1 C1 C8 106.44(17) . . ?
N1 C1 C2 110.58(17) . . ?
C8 C1 C2 116.27(18) . . ?
N1 C1 H1A 105.5(16) . . ?
C8 C1 H1A 109.7(15) . . ?
C2 C1 H1A 107.9(15) . . ?
C3 C2 C1 115.80(18) . . ?
C3 C2 H2A 114.1(15) . . ?
C1 C2 H2A 108.6(14) . . ?
C3 C2 H2B 109.3(17) . . ?
C1 C2 H2B 107.3(18) . . ?
H2A C2 H2B 101(2) . . ?
C4 C3 C2 122.28(18) . . ?
C4 C3 C6 124.4(2) . . ?
C2 C3 C6 113.3(2) . . ?
C3 C4 C7 126.2(2) . . ?
C3 C4 C5 121.21(19) . . ?
C7 C4 C5 112.6(2) . . ?
N1 C5 C4 113.86(17) . . ?
N1 C5 H5A 108.9(15) . . ?
C4 C5 H5A 107.4(15) . . ?
N1 C5 H5B 106.8(15) . . ?
C4 C5 H5B 112.1(15) . . ?
H5A C5 H5B 108(2) . . ?
C3 C6 H6A 108.8(18) . . ?
C3 C6 H6B 110(2) . . ?
H6A C6 H6B 112(3) . . ?
C3 C6 H6C 108(3) . . ?
H6A C6 H6C 108(3) . . ?
H6B C6 H6C 110(3) . . ?
C4 C7 H7A 110.5(19) . . ?
C4 C7 H7B 113(3) . . ?
H7A C7 H7B 106(3) . . ?
C4 C7 H7C 111(2) . . ?
H7A C7 H7C 105(3) . . ?
H7B C7 H7C 110(3) . . ?
C9 C8 C13 118.2(2) . . ?
C9 C8 C1 123.97(19) . . ?
C13 C8 C1 117.7(2) . . ?
C8 C9 C10 120.9(2) . . ?
C8 C9 H9A 119.5(17) . . ?
C10 C9 H9A 119.5(17) . . ?
C11 C10 C9 120.0(2) . . ?
C11 C10 H10A 115.9(19) . . ?
C9 C10 H10A 124.0(19) . . ?
C12 C11 C10 119.3(2) . . ?
C12 C11 H11A 123.1(17) . . ?
C10 C11 H11A 117.5(17) . . ?
C11 C12 C13 120.7(2) . . ?
C11 C12 H12A 124(2) . . ?
C13 C12 H12A 115(2) . . ?
C12 C13 C8 120.8(2) . . ?
C12 C13 H13A 119.7(16) . . ?
C8 C13 H13A 119.5(16) . . ?
C19 C14 C15 121.2(2) . . ?
C19 C14 S1 119.23(17) . . ?
C15 C14 S1 119.50(18) . . ?
C16 C15 C14 119.3(2) . . ?
C16 C15 H15A 120(2) . . ?
C14 C15 H15A 121(2) . . ?
C17 C16 C15 119.4(2) . . ?
C17 C16 H16A 115(2) . . ?
C15 C16 H16A 125(2) . . ?
C16 C17 C18 121.8(2) . . ?
C16 C17 Cl1 119.1(2) . . ?
C18 C17 Cl1 119.0(2) . . ?
C17 C18 C19 118.9(2) . . ?
C17 C18 H18A 125.2(15) . . ?
C19 C18 H18A 115.9(15) . . ?
C14 C19 C18 119.3(2) . . ?
C14 C19 H19A 119.1(19) . . ?
C18 C19 H19A 121.3(19) . . ?

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
O2 S1 N1 C5 44.20(18) . . . . ?
O1 S1 N1 C5 174.08(16) . . . . ?
C14 S1 N1 C5 -69.83(17) . . . . ?
O2 S1 N1 C1 -166.21(15) . . . . ?
O1 S1 N1 C1 -36.32(18) . . . . ?
C14 S1 N1 C1 79.77(17) . . . . ?
C5 N1 C1 C8 -72.9(2) . . . . ?
S1 N1 C1 C8 136.34(15) . . . . ?
C5 N1 C1 C2 54.3(2) . . . . ?
S1 N1 C1 C2 -96.52(19) . . . . ?
N1 C1 C2 C3 -34.8(3) . . . . ?
C8 C1 C2 C3 86.7(2) . . . . ?
C1 C2 C3 C4 8.4(3) . . . . ?
C1 C2 C3 C6 -173.8(2) . . . . ?
C2 C3 C4 C7 -178.4(2) . . . . ?
C6 C3 C4 C7 4.0(4) . . . . ?
C2 C3 C4 C5 1.0(3) . . . . ?
C6 C3 C4 C5 -176.6(2) . . . . ?
C1 N1 C5 C4 -45.8(2) . . . . ?
S1 N1 C5 C4 105.42(18) . . . . ?
C3 C4 C5 N1 17.3(3) . . . . ?
C7 C4 C5 N1 -163.22(19) . . . . ?
N1 C1 C8 C9 95.4(2) . . . . ?
C2 C1 C8 C9 -28.3(3) . . . . ?
N1 C1 C8 C13 -81.0(2) . . . . ?
C2 C1 C8 C13 155.3(2) . . . . ?
C13 C8 C9 C10 1.6(3) . . . . ?
C1 C8 C9 C10 -174.8(2) . . . . ?
C8 C9 C10 C11 -1.0(4) . . . . ?
C9 C10 C11 C12 -0.6(4) . . . . ?
C10 C11 C12 C13 1.5(4) . . . . ?
C11 C12 C13 C8 -0.9(4) . . . . ?
C9 C8 C13 C12 -0.6(4) . . . . ?
C1 C8 C13 C12 176.0(2) . . . . ?
O2 S1 C14 C19 -27.4(2) . . . . ?
O1 S1 C14 C19 -157.25(19) . . . . ?
N1 S1 C14 C19 87.1(2) . . . . ?
O2 S1 C14 C15 154.45(19) . . . . ?
O1 S1 C14 C15 24.6(2) . . . . ?
N1 S1 C14 C15 -91.1(2) . . . . ?
C19 C14 C15 C16 0.8(4) . . . . ?
S1 C14 C15 C16 179.0(2) . . . . ?
C14 C15 C16 C17 0.0(4) . . . . ?
C15 C16 C17 C18 -1.0(4) . . . . ?
C15 C16 C17 Cl1 178.1(2) . . . . ?
C16 C17 C18 C19 1.2(4) . . . . ?
Cl1 C17 C18 C19 -178.0(2) . . . . ?
C15 C14 C19 C18 -0.7(4) . . . . ?
S1 C14 C19 C18 -178.8(2) . . . . ?
C17 C18 C19 C14 -0.3(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C1 H1A O1 0.92(3) 2.40(3) 2.913(3) 115.7(19) .
C15 H15A O2 0.97(4) 2.41(4) 3.323(3) 157(3) 3_466


