# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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. 
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data_mo_dd18153_0m
_database_code_depnum_ccdc_archive 'CCDC 1856001'
_audit_update_record             
;
2018-07-16 deposited with the CCDC.
2018-11-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H20 Cl F N2 O3 S'
_chemical_formula_weight         458.92

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'
F F 0.0171 0.0103 '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'

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

_cell_length_a                   9.5099(3)
_cell_length_b                   9.7883(3)
_cell_length_c                   23.6429(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2200.82(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5307
_cell_measurement_theta_min      4.504
_cell_measurement_theta_max      54.182

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_F_000             952
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.304
_shelx_estimated_absorpt_T_min   0.947
_shelx_estimated_absorpt_T_max   0.970
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6458
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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 ?
_diffrn_reflns_number            12346
_diffrn_reflns_av_unetI/netI     0.0390
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.702
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             4289
_reflns_number_gt                3756
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.744
_reflns_Friedel_fraction_max     0.990
_reflns_Friedel_fraction_full    0.993

_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       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_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)+(0.0360P)²+0.5746P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       ?
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
; 
 Flack x determined using 1453 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons and Flack (2004), Acta Cryst. A60, s61). 
;
_refine_ls_abs_structure_Flack   0.03(3)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         4289
_refine_ls_number_parameters     287
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0387
_refine_ls_wR_factor_ref         0.0903
_refine_ls_wR_factor_gt          0.0834
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.014
_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 0.95673(14) 0.83675(18) 0.69031(6) 0.0946(5) Uani 1 1 d . . . . .
S1 S 0.66474(7) 0.75292(8) 0.48390(3) 0.0289(2) Uani 1 1 d . . . . .
F1 F 0.6469(3) 0.9397(2) 0.64112(9) 0.0579(6) Uani 1 1 d . . . . .
O1 O 0.3731(3) 0.8121(3) 0.62936(11) 0.0627(8) Uani 1 1 d . . . . .
O2 O 0.8060(2) 0.8029(2) 0.48649(10) 0.0373(5) Uani 1 1 d . . . . .
O3 O 0.5648(2) 0.8162(2) 0.44717(9) 0.0387(6) Uani 1 1 d . . . . .
N1 N 0.4560(3) 0.6941(3) 0.70626(12) 0.0482(8) Uani 1 1 d . . . . .
N2 N 0.6009(3) 0.7692(3) 0.54740(11) 0.0316(6) Uani 1 1 d . . . . .
C1 C 0.5859(4) 0.6812(4) 0.73401(15) 0.0449(9) Uani 1 1 d . . . . .
C2 C 0.6130(5) 0.6110(5) 0.78358(16) 0.0602(12) Uani 1 1 d . . . . .
H2A H 0.5427 0.5632 0.8025 0.072 Uiso 1 1 calc R U . . .
C3 C 0.7486(6) 0.6149(6) 0.80365(17) 0.0715(14) Uani 1 1 d . . . . .
H3 H 0.7697 0.5694 0.8371 0.086 Uiso 1 1 calc R U . . .
C4 C 0.8536(5) 0.6834(5) 0.77608(18) 0.0713(13) Uani 1 1 d . . . . .
H4 H 0.9443 0.6840 0.7908 0.086 Uiso 1 1 calc R U . . .
C5 C 0.8240(4) 0.7522(5) 0.72588(15) 0.0544(9) Uani 1 1 d . . . . .
C6 C 0.6896(3) 0.7502(4) 0.70414(13) 0.0401(8) Uani 1 1 d . . . . .
C7 C 0.6259(4) 0.8005(3) 0.64974(14) 0.0382(8) Uani 1 1 d . . . . .
C8 C 0.4680(4) 0.7729(4) 0.65943(14) 0.0443(9) Uani 1 1 d . . . . .
C9 C 0.3248(5) 0.6331(7) 0.7239(2) 0.0884(17) Uani 1 1 d . . . . .
H9A H 0.3389 0.5376 0.7313 0.133 Uiso 1 1 calc R U . . .
H9B H 0.2560 0.6439 0.6946 0.133 Uiso 1 1 calc R U . . .
H9C H 0.2922 0.6773 0.7577 0.133 Uiso 1 1 calc R U . . .
C10 C 0.6802(3) 0.7230(3) 0.59704(12) 0.0323(7) Uani 1 1 d . . . . .
H10 H 0.7784 0.7500 0.5913 0.039 Uiso 1 1 calc R U . . .
C11 C 0.6788(4) 0.5698(3) 0.60752(12) 0.0341(7) Uani 1 1 d . . . . .
C12 C 0.5575(4) 0.4925(4) 0.60105(14) 0.0453(9) Uani 1 1 d . . . . .
H12 H 0.4745 0.5338 0.5892 0.054 Uiso 1 1 calc R U . . .
C13 C 0.5604(6) 0.3545(4) 0.61226(18) 0.0663(12) Uani 1 1 d . . . . .
H13 H 0.4791 0.3030 0.6075 0.080 Uiso 1 1 calc R U . . .
C14 C 0.6804(7) 0.2924(4) 0.63014(19) 0.0756(15) Uani 1 1 d . . . . .
H14 H 0.6809 0.1992 0.6377 0.091 Uiso 1 1 calc R U . . .
C15 C 0.8008(6) 0.3681(5) 0.63696(18) 0.0673(13) Uani 1 1 d . . . . .
H15 H 0.8829 0.3256 0.6490 0.081 Uiso 1 1 calc R U . . .
C16 C 0.8009(4) 0.5060(4) 0.62610(14) 0.0456(9) Uani 1 1 d . . . . .
H16 H 0.8827 0.5566 0.6312 0.055 Uiso 1 1 calc R U . . .
C17 C 0.6706(3) 0.5765(3) 0.46866(11) 0.0295(7) Uani 1 1 d . . . . .
C18 C 0.5486(4) 0.5123(4) 0.45013(14) 0.0372(8) Uani 1 1 d . . . . .
H18 H 0.4680 0.5628 0.4425 0.045 Uiso 1 1 calc R U . . .
C19 C 0.5490(4) 0.3726(4) 0.44332(15) 0.0455(9) Uani 1 1 d . . . . .
H19 H 0.4678 0.3293 0.4307 0.055 Uiso 1 1 calc R U . . .
C20 C 0.6674(4) 0.2947(3) 0.45471(16) 0.0459(9) Uani 1 1 d . . . . .
C21 C 0.7869(4) 0.3626(4) 0.47239(15) 0.0454(9) Uani 1 1 d . . . . .
H21 H 0.8679 0.3122 0.4796 0.054 Uiso 1 1 calc R U . . .
C22 C 0.7905(3) 0.5018(3) 0.47977(14) 0.0360(7) Uani 1 1 d . . . . .
H22 H 0.8722 0.5449 0.4920 0.043 Uiso 1 1 calc R U . . .
C23 C 0.6654(6) 0.1413(4) 0.4485(3) 0.0842(15) Uani 1 1 d . . . . .
H23A H 0.6188 0.1015 0.4805 0.126 Uiso 1 1 calc R U . . .
H23B H 0.7602 0.1078 0.4466 0.126 Uiso 1 1 calc R U . . .
H23C H 0.6161 0.1170 0.4145 0.126 Uiso 1 1 calc R U . . .
H2 H 0.517(4) 0.764(4) 0.5478(15) 0.049(11) Uiso 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
Cl1 C5 1.728(4) . ?
S1 O3 1.429(2) . ?
S1 O2 1.431(2) . ?
S1 N2 1.627(3) . ?
S1 C17 1.765(3) . ?
F1 C7 1.392(4) . ?
O1 C8 1.211(4) . ?
N1 C8 1.355(5) . ?
N1 C1 1.404(5) . ?
N1 C9 1.445(5) . ?
N2 C10 1.466(4) . ?
N2 H2 0.80(4) . ?
C1 C2 1.383(5) . ?
C1 C6 1.389(5) . ?
C2 C3 1.374(6) . ?
C2 H2A 0.9300 . ?
C3 C4 1.368(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.393(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.378(5) . ?
C6 C7 1.504(5) . ?
C7 C8 1.543(5) . ?
C7 C10 1.547(4) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.520(4) . ?
C10 H10 0.9800 . ?
C11 C12 1.388(5) . ?
C11 C16 1.390(5) . ?
C12 C13 1.377(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.361(7) . ?
C13 H13 0.9300 . ?
C14 C15 1.373(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.374(6) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C22 1.380(4) . ?
C17 C18 1.391(5) . ?
C18 C19 1.377(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.386(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.381(5) . ?
C20 C23 1.509(5) . ?
C21 C22 1.374(5) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?

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 120.15(14) . . ?
O3 S1 N2 105.67(14) . . ?
O2 S1 N2 106.10(14) . . ?
O3 S1 C17 108.75(14) . . ?
O2 S1 C17 108.26(14) . . ?
N2 S1 C17 107.23(14) . . ?
C8 N1 C1 111.1(3) . . ?
C8 N1 C9 123.0(3) . . ?
C1 N1 C9 126.0(3) . . ?
C10 N2 S1 121.1(2) . . ?
C10 N2 H2 119(3) . . ?
S1 N2 H2 112(3) . . ?
C2 C1 C6 122.7(4) . . ?
C2 C1 N1 127.2(4) . . ?
C6 C1 N1 110.1(3) . . ?
C3 C2 C1 117.0(4) . . ?
C3 C2 H2A 121.5 . . ?
C1 C2 H2A 121.5 . . ?
C4 C3 C2 122.3(4) . . ?
C4 C3 H3 118.9 . . ?
C2 C3 H3 118.9 . . ?
C3 C4 C5 119.7(4) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C6 C5 C4 119.9(4) . . ?
C6 C5 Cl1 120.2(3) . . ?
C4 C5 Cl1 119.9(3) . . ?
C5 C6 C1 118.4(3) . . ?
C5 C6 C7 133.4(3) . . ?
C1 C6 C7 108.0(3) . . ?
F1 C7 C6 112.8(3) . . ?
F1 C7 C8 109.4(3) . . ?
C6 C7 C8 102.0(3) . . ?
F1 C7 C10 108.3(3) . . ?
C6 C7 C10 113.2(3) . . ?
C8 C7 C10 111.0(3) . . ?
O1 C8 N1 126.7(4) . . ?
O1 C8 C7 125.6(3) . . ?
N1 C8 C7 107.6(3) . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C10 C11 115.5(3) . . ?
N2 C10 C7 108.8(3) . . ?
C11 C10 C7 110.4(2) . . ?
N2 C10 H10 107.3 . . ?
C11 C10 H10 107.3 . . ?
C7 C10 H10 107.3 . . ?
C12 C11 C16 118.9(3) . . ?
C12 C11 C10 121.8(3) . . ?
C16 C11 C10 119.2(3) . . ?
C13 C12 C11 119.8(4) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C14 C13 C12 121.0(4) . . ?
C14 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C13 C14 C15 119.7(4) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C14 C15 C16 120.6(4) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C15 C16 C11 120.0(4) . . ?
C15 C16 H16 120.0 . . ?
C11 C16 H16 120.0 . . ?
C22 C17 C18 120.7(3) . . ?
C22 C17 S1 120.4(2) . . ?
C18 C17 S1 118.7(2) . . ?
C19 C18 C17 118.9(3) . . ?
C19 C18 H18 120.6 . . ?
C17 C18 H18 120.6 . . ?
C18 C19 C20 121.7(3) . . ?
C18 C19 H19 119.1 . . ?
C20 C19 H19 119.1 . . ?
C21 C20 C19 117.6(3) . . ?
C21 C20 C23 121.2(4) . . ?
C19 C20 C23 121.2(4) . . ?
C22 C21 C20 122.4(3) . . ?
C22 C21 H21 118.8 . . ?
C20 C21 H21 118.8 . . ?
C21 C22 C17 118.7(3) . . ?
C21 C22 H22 120.6 . . ?
C17 C22 H22 120.6 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 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
O3 S1 N2 C10 -176.2(2) . . . . ?
O2 S1 N2 C10 -47.6(3) . . . . ?
C17 S1 N2 C10 67.9(3) . . . . ?
C8 N1 C1 C2 178.6(4) . . . . ?
C9 N1 C1 C2 -1.4(7) . . . . ?
C8 N1 C1 C6 -1.7(4) . . . . ?
C9 N1 C1 C6 178.3(4) . . . . ?
C6 C1 C2 C3 1.8(6) . . . . ?
N1 C1 C2 C3 -178.6(4) . . . . ?
C1 C2 C3 C4 -0.7(8) . . . . ?
C2 C3 C4 C5 0.1(8) . . . . ?
C3 C4 C5 C6 -0.4(7) . . . . ?
C3 C4 C5 Cl1 -179.0(4) . . . . ?
C4 C5 C6 C1 1.4(6) . . . . ?
Cl1 C5 C6 C1 -180.0(3) . . . . ?
C4 C5 C6 C7 -173.2(4) . . . . ?
Cl1 C5 C6 C7 5.4(7) . . . . ?
C2 C1 C6 C5 -2.1(6) . . . . ?
N1 C1 C6 C5 178.2(3) . . . . ?
C2 C1 C6 C7 173.8(4) . . . . ?
N1 C1 C6 C7 -5.9(4) . . . . ?
C5 C6 C7 F1 -57.6(6) . . . . ?
C1 C6 C7 F1 127.4(3) . . . . ?
C5 C6 C7 C8 -174.8(4) . . . . ?
C1 C6 C7 C8 10.2(4) . . . . ?
C5 C6 C7 C10 65.9(5) . . . . ?
C1 C6 C7 C10 -109.1(3) . . . . ?
C1 N1 C8 O1 -173.5(4) . . . . ?
C9 N1 C8 O1 6.5(6) . . . . ?
C1 N1 C8 C7 8.4(4) . . . . ?
C9 N1 C8 C7 -171.6(4) . . . . ?
F1 C7 C8 O1 51.0(5) . . . . ?
C6 C7 C8 O1 170.7(4) . . . . ?
C10 C7 C8 O1 -68.5(5) . . . . ?
F1 C7 C8 N1 -130.9(3) . . . . ?
C6 C7 C8 N1 -11.2(4) . . . . ?
C10 C7 C8 N1 109.6(3) . . . . ?
S1 N2 C10 C11 -77.7(3) . . . . ?
S1 N2 C10 C7 157.5(2) . . . . ?
F1 C7 C10 N2 -60.2(3) . . . . ?
C6 C7 C10 N2 173.9(3) . . . . ?
C8 C7 C10 N2 59.9(3) . . . . ?
F1 C7 C10 C11 172.1(3) . . . . ?
C6 C7 C10 C11 46.2(4) . . . . ?
C8 C7 C10 C11 -67.8(4) . . . . ?
N2 C10 C11 C12 -41.5(4) . . . . ?
C7 C10 C11 C12 82.4(4) . . . . ?
N2 C10 C11 C16 140.9(3) . . . . ?
C7 C10 C11 C16 -95.2(4) . . . . ?
C16 C11 C12 C13 -0.9(5) . . . . ?
C10 C11 C12 C13 -178.5(3) . . . . ?
C11 C12 C13 C14 0.6(6) . . . . ?
C12 C13 C14 C15 -0.2(7) . . . . ?
C13 C14 C15 C16 0.2(7) . . . . ?
C14 C15 C16 C11 -0.6(6) . . . . ?
C12 C11 C16 C15 0.9(5) . . . . ?
C10 C11 C16 C15 178.6(3) . . . . ?
O3 S1 C17 C22 153.8(2) . . . . ?
O2 S1 C17 C22 21.7(3) . . . . ?
N2 S1 C17 C22 -92.4(3) . . . . ?
O3 S1 C17 C18 -32.0(3) . . . . ?
O2 S1 C17 C18 -164.1(2) . . . . ?
N2 S1 C17 C18 81.9(3) . . . . ?
C22 C17 C18 C19 0.3(5) . . . . ?
S1 C17 C18 C19 -173.9(3) . . . . ?
C17 C18 C19 C20 0.4(5) . . . . ?
C18 C19 C20 C21 -1.1(6) . . . . ?
C18 C19 C20 C23 178.4(4) . . . . ?
C19 C20 C21 C22 1.2(6) . . . . ?
C23 C20 C21 C22 -178.3(4) . . . . ?
C20 C21 C22 C17 -0.5(5) . . . . ?
C18 C17 C22 C21 -0.2(5) . . . . ?
S1 C17 C22 C21 173.9(3) . . . . ?

_refine_diff_density_max         0.265
_refine_diff_density_min         -0.283
_refine_diff_density_rms         0.040

_shelxl_version_number           2013-4

