# Supplementary Information (SI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# 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_7-cl-ch-xps
_database_code_depnum_ccdc_archive 'CCDC 2354218'
loop_
_audit_author_name
_audit_author_address
'Tong-Liang Hu'
;Nankai University
China
;
_audit_update_record             
;
2024-05-09 deposited with the CCDC.	2024-08-02 downloaded from the CCDC.
;
_audit_creation_date             2023-12-18
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H21 Cl N2 O4 S'
_chemical_formula_sum            'C20 H21 Cl N2 O4 S'
_chemical_formula_weight         420.90
_chemical_absolute_configuration rmad
_chemical_melting_point          ?
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'
N N 0.0311 0.0180 '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'

_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.
;
_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'
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                   7.79102(6)
_cell_length_b                   14.60530(14)
_cell_length_c                   17.34902(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1974.15(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8764
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      75.9120
_cell_measurement_theta_min      3.9330
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.955
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88945
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_av_unetI/netI     0.0315
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            10877
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.219
_diffrn_reflns_theta_min         3.956
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     32.00  57.00   0.50    0.50    --    0.00  38.00-178.00   50
  2  ω    -57.00 -32.00   0.50    0.50    --    0.00 -38.00  25.00   50
  3  ω    134.00 159.00   0.50    0.86    --  101.90  38.00-178.00   50
  4  ω     31.00  92.00   0.50    0.86    --  101.90 -38.00  25.00  122
  5  ω    -33.00  38.00   0.50    0.50    --    0.00  82.00 150.00  142
  6  ω    -27.00  17.00   0.50    0.50    --    0.00  82.00  60.00   88
  7  ω     -2.00  37.00   0.50    0.50    --    0.00  82.00-180.00   78
  8  ω     71.00 191.00   0.50    0.86    --  101.90  19.00 150.00  240
  9  ω     84.00 153.00   0.50    0.86    --  101.90  82.00-180.00  138
 10  ω    159.00 190.00   0.50    0.86    --  101.90  82.00-180.00   62
 11  ω     13.00 128.00   0.50    0.86    --  101.90 -57.00-150.00  230
 12  ω     12.00 122.00   0.50    0.86    --  101.90 -38.00-150.00  220
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1869264000
_diffrn_orient_matrix_UB_12      0.0120782000
_diffrn_orient_matrix_UB_13      -0.0270255000
_diffrn_orient_matrix_UB_21      -0.0637844000
_diffrn_orient_matrix_UB_22      -0.0486612000
_diffrn_orient_matrix_UB_23      0.0733224000
_diffrn_orient_matrix_UB_31      -0.0091908000
_diffrn_orient_matrix_UB_32      0.0928314000
_diffrn_orient_matrix_UB_33      0.0421392000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_reflns_Friedel_coverage         0.718
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.942
_reflns_number_gt                3873
_reflns_number_total             3977
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.205
_refine_diff_density_min         -0.289
_refine_diff_density_rms         0.046
_refine_ls_abs_structure_details 
;
 Flack x determined using 1570 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.000(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         3977
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0277
_refine_ls_R_factor_gt           0.0270
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0422P)²+0.2504P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0705
_refine_ls_wR_factor_ref         0.0709
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.29209(8) 0.36818(4) 1.00972(3) 0.02668(14) Uani 1 1 d . . . . .
S1 S 0.22033(7) 0.45257(4) 0.83462(3) 0.01580(13) Uani 1 1 d . . . . .
O1 O 0.1294(2) 0.52543(12) 0.87251(10) 0.0223(4) Uani 1 1 d . . . . .
O2 O 0.1303(2) 0.36791(12) 0.82531(10) 0.0229(4) Uani 1 1 d . . . . .
O3 O 0.4568(2) 0.63899(12) 0.70700(10) 0.0232(4) Uani 1 1 d . . . . .
O4 O 0.7211(2) 0.58042(11) 0.72356(9) 0.0203(3) Uani 1 1 d . . . . .
N1 N 0.2959(3) 0.48931(15) 0.75214(11) 0.0185(4) Uani 1 1 d . . . . .
H1 H 0.273(4) 0.538(2) 0.7431(17) 0.024(8) Uiso 1 1 d . . . . .
N2 N 0.5639(3) 0.23145(13) 0.49202(11) 0.0205(4) Uani 1 1 d . . . . .
C1 C 0.4579(3) 0.39472(17) 0.94680(13) 0.0202(5) Uani 1 1 d . . . . .
C2 C 0.6264(3) 0.37916(19) 0.96771(14) 0.0251(5) Uani 1 1 d . . . . .
H2 H 0.652(4) 0.353(2) 1.0184(17) 0.021(7) Uiso 1 1 d . . . . .
C3 C 0.7577(3) 0.3979(2) 0.91508(14) 0.0259(5) Uani 1 1 d . . . . .
H3 H 0.869(4) 0.390(2) 0.9300(18) 0.028(8) Uiso 1 1 d . . . . .
C4 C 0.7221(3) 0.43074(16) 0.84165(14) 0.0212(5) Uani 1 1 d . . . . .
H4 H 0.811(4) 0.442(2) 0.8068(18) 0.026(8) Uiso 1 1 d . . . . .
C5 C 0.5518(3) 0.44769(16) 0.82139(12) 0.0163(4) Uani 1 1 d . . . . .
C6 C 0.4232(3) 0.43007(15) 0.87448(13) 0.0169(4) Uani 1 1 d . . . . .
C7 C 0.4853(3) 0.48004(16) 0.74341(13) 0.0165(4) Uani 1 1 d . . . . .
C8 C 0.5515(3) 0.57682(16) 0.72315(13) 0.0175(4) Uani 1 1 d . . . . .
C9 C 0.7945(3) 0.67027(15) 0.70491(14) 0.0208(5) Uani 1 1 d . . . . .
H9A H 0.751(4) 0.6887(19) 0.6523(16) 0.020(7) Uiso 1 1 d . . . . .
H9B H 0.752(4) 0.716(2) 0.7401(15) 0.019(7) Uiso 1 1 d . . . . .
C10 C 0.9866(3) 0.65897(18) 0.70771(16) 0.0236(5) Uani 1 1 d . . . . .
H10A H 1.028(4) 0.641(2) 0.7613(19) 0.030(8) Uiso 1 1 d . . . . .
H10B H 1.044(4) 0.715(2) 0.6936(17) 0.026(8) Uiso 1 1 d . . . . .
H10C H 1.026(4) 0.612(2) 0.6673(18) 0.028(8) Uiso 1 1 d . . . . .
C11 C 0.5255(3) 0.41467(15) 0.67709(13) 0.0159(4) Uani 1 1 d . . . . .
C12 C 0.5107(3) 0.44457(16) 0.60121(14) 0.0175(4) Uani 1 1 d . . . . .
H12 H 0.490(3) 0.510(2) 0.5908(15) 0.015(7) Uiso 1 1 d . . . . .
C13 C 0.5246(3) 0.38544(16) 0.53996(13) 0.0183(5) Uani 1 1 d . . . . .
H13 H 0.503(4) 0.407(2) 0.4890(19) 0.024(7) Uiso 1 1 d . . . . .
C14 C 0.5526(3) 0.29095(16) 0.55233(13) 0.0180(5) Uani 1 1 d . . . . .
C15 C 0.5706(3) 0.26108(16) 0.62914(14) 0.0189(5) Uani 1 1 d . . . . .
H15 H 0.591(3) 0.1980(19) 0.6399(15) 0.016(6) Uiso 1 1 d . . . . .
C16 C 0.5576(3) 0.32188(16) 0.69000(14) 0.0177(4) Uani 1 1 d . . . . .
H16 H 0.567(4) 0.2996(19) 0.7427(17) 0.019(7) Uiso 1 1 d . . . . .
C17 C 0.5437(3) 0.25996(17) 0.41196(13) 0.0197(5) Uani 1 1 d . . . . .
H17A H 0.428(4) 0.286(2) 0.4017(17) 0.028(8) Uiso 1 1 d . . . . .
H17B H 0.618(4) 0.309(2) 0.3992(16) 0.019(7) Uiso 1 1 d . . . . .
C18 C 0.5760(3) 0.17212(17) 0.36680(14) 0.0220(5) Uani 1 1 d . . . . .
H18A H 0.519(4) 0.174(2) 0.3143(19) 0.029(8) Uiso 1 1 d . . . . .
H18B H 0.702(4) 0.168(2) 0.3612(18) 0.032(8) Uiso 1 1 d . . . . .
C19 C 0.5063(3) 0.09762(18) 0.42006(14) 0.0230(5) Uani 1 1 d . . . . .
H19A H 0.560(4) 0.039(2) 0.4089(16) 0.021(7) Uiso 1 1 d . . . . .
H19B H 0.380(5) 0.095(2) 0.4133(19) 0.035(9) Uiso 1 1 d . . . . .
C20 C 0.5513(3) 0.13194(16) 0.50119(14) 0.0205(5) Uani 1 1 d . . . . .
H20A H 0.463(4) 0.116(2) 0.5390(17) 0.023(7) Uiso 1 1 d . . . . .
H20B H 0.660(4) 0.1075(18) 0.5222(15) 0.015(6) 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 C1 1.735(2) . ?
S1 O1 1.4375(16) . ?
S1 O2 1.4308(18) . ?
S1 N1 1.638(2) . ?
S1 C6 1.756(2) . ?
O3 C8 1.203(3) . ?
O4 C8 1.322(3) . ?
O4 C9 1.468(3) . ?
N1 H1 0.74(3) . ?
N1 C7 1.490(3) . ?
N2 C14 1.363(3) . ?
N2 C17 1.459(3) . ?
N2 C20 1.465(3) . ?
C1 C2 1.381(3) . ?
C1 C6 1.384(3) . ?
C2 H2 0.98(3) . ?
C2 C3 1.398(4) . ?
C3 H3 0.91(3) . ?
C3 C4 1.389(3) . ?
C4 H4 0.93(3) . ?
C4 C5 1.395(3) . ?
C5 C6 1.385(3) . ?
C5 C7 1.524(3) . ?
C7 C8 1.545(3) . ?
C7 C11 1.527(3) . ?
C9 H9A 1.01(3) . ?
C9 H9B 0.97(3) . ?
C9 C10 1.506(4) . ?
C10 H10A 1.02(3) . ?
C10 H10B 0.96(3) . ?
C10 H10C 1.03(3) . ?
C11 C12 1.392(3) . ?
C11 C16 1.396(3) . ?
C12 H12 0.98(3) . ?
C12 C13 1.374(3) . ?
C13 H13 0.96(3) . ?
C13 C14 1.414(3) . ?
C14 C15 1.409(3) . ?
C15 H15 0.95(3) . ?
C15 C16 1.383(3) . ?
C16 H16 0.97(3) . ?
C17 H17A 1.00(3) . ?
C17 H17B 0.95(3) . ?
C17 C18 1.524(3) . ?
C18 H18A 1.01(3) . ?
C18 H18B 0.99(3) . ?
C18 C19 1.527(4) . ?
C19 H19A 0.98(3) . ?
C19 H19B 0.99(4) . ?
C19 C20 1.535(3) . ?
C20 H20A 0.98(3) . ?
C20 H20B 0.99(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 S1 N1 109.51(11) . . ?
O1 S1 C6 113.71(10) . . ?
O2 S1 O1 116.73(10) . . ?
O2 S1 N1 111.14(10) . . ?
O2 S1 C6 108.91(10) . . ?
N1 S1 C6 94.70(11) . . ?
C8 O4 C9 115.06(19) . . ?
S1 N1 H1 114(2) . . ?
C7 N1 S1 114.52(16) . . ?
C7 N1 H1 108(3) . . ?
C14 N2 C17 122.83(19) . . ?
C14 N2 C20 123.0(2) . . ?
C17 N2 C20 112.30(19) . . ?
C2 C1 Cl1 120.39(18) . . ?
C2 C1 C6 119.1(2) . . ?
C6 C1 Cl1 120.55(18) . . ?
C1 C2 H2 119.7(18) . . ?
C1 C2 C3 119.5(2) . . ?
C3 C2 H2 120.8(18) . . ?
C2 C3 H3 119(2) . . ?
C4 C3 C2 121.4(2) . . ?
C4 C3 H3 119(2) . . ?
C3 C4 H4 120.3(19) . . ?
C3 C4 C5 118.8(2) . . ?
C5 C4 H4 120.9(19) . . ?
C4 C5 C7 127.0(2) . . ?
C6 C5 C4 119.2(2) . . ?
C6 C5 C7 113.7(2) . . ?
C1 C6 S1 127.07(18) . . ?
C1 C6 C5 122.1(2) . . ?
C5 C6 S1 110.75(17) . . ?
N1 C7 C5 105.93(19) . . ?
N1 C7 C8 105.70(19) . . ?
N1 C7 C11 109.65(18) . . ?
C5 C7 C8 111.85(19) . . ?
C5 C7 C11 113.92(19) . . ?
C11 C7 C8 109.40(18) . . ?
O3 C8 O4 125.7(2) . . ?
O3 C8 C7 122.6(2) . . ?
O4 C8 C7 111.64(19) . . ?
O4 C9 H9A 107.8(16) . . ?
O4 C9 H9B 110.4(17) . . ?
O4 C9 C10 106.4(2) . . ?
H9A C9 H9B 106(2) . . ?
C10 C9 H9A 113.1(17) . . ?
C10 C9 H9B 113.4(17) . . ?
C9 C10 H10A 111.8(18) . . ?
C9 C10 H10B 110.9(19) . . ?
C9 C10 H10C 110.4(17) . . ?
H10A C10 H10B 108(3) . . ?
H10A C10 H10C 111(3) . . ?
H10B C10 H10C 105(2) . . ?
C12 C11 C7 120.0(2) . . ?
C12 C11 C16 118.1(2) . . ?
C16 C11 C7 121.5(2) . . ?
C11 C12 H12 119.5(16) . . ?
C13 C12 C11 121.9(2) . . ?
C13 C12 H12 118.7(16) . . ?
C12 C13 H13 119.4(18) . . ?
C12 C13 C14 120.6(2) . . ?
C14 C13 H13 119.7(18) . . ?
N2 C14 C13 121.1(2) . . ?
N2 C14 C15 121.5(2) . . ?
C15 C14 C13 117.5(2) . . ?
C14 C15 H15 120.1(16) . . ?
C16 C15 C14 121.0(2) . . ?
C16 C15 H15 118.9(16) . . ?
C11 C16 H16 119.2(17) . . ?
C15 C16 C11 120.9(2) . . ?
C15 C16 H16 119.8(17) . . ?
N2 C17 H17A 112.1(17) . . ?
N2 C17 H17B 112.0(17) . . ?
N2 C17 C18 103.38(19) . . ?
H17A C17 H17B 103(3) . . ?
C18 C17 H17A 112.3(18) . . ?
C18 C17 H17B 114.7(17) . . ?
C17 C18 H18A 111.6(18) . . ?
C17 C18 H18B 105.4(18) . . ?
C17 C18 C19 103.29(19) . . ?
H18A C18 H18B 110(3) . . ?
C19 C18 H18A 113.9(18) . . ?
C19 C18 H18B 111.7(18) . . ?
C18 C19 H19A 110.8(17) . . ?
C18 C19 H19B 108(2) . . ?
C18 C19 C20 103.9(2) . . ?
H19A C19 H19B 111(3) . . ?
C20 C19 H19A 111.8(17) . . ?
C20 C19 H19B 110.4(19) . . ?
N2 C20 C19 103.87(19) . . ?
N2 C20 H20A 110.9(18) . . ?
N2 C20 H20B 109.9(16) . . ?
C19 C20 H20A 112.1(17) . . ?
C19 C20 H20B 114.5(16) . . ?
H20A C20 H20B 106(2) . . ?

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
Cl1 C1 C2 C3 177.7(2) . . . . ?
Cl1 C1 C6 S1 -0.5(3) . . . . ?
Cl1 C1 C6 C5 -176.69(18) . . . . ?
S1 N1 C7 C5 -6.5(2) . . . . ?
S1 N1 C7 C8 -125.30(17) . . . . ?
S1 N1 C7 C11 116.88(18) . . . . ?
O1 S1 N1 C7 122.71(18) . . . . ?
O1 S1 C6 C1 67.1(2) . . . . ?
O1 S1 C6 C5 -116.38(17) . . . . ?
O2 S1 N1 C7 -106.86(17) . . . . ?
O2 S1 C6 C1 -65.0(2) . . . . ?
O2 S1 C6 C5 111.58(17) . . . . ?
N1 S1 C6 C1 -179.2(2) . . . . ?
N1 S1 C6 C5 -2.67(18) . . . . ?
N1 C7 C8 O3 -10.2(3) . . . . ?
N1 C7 C8 O4 171.90(18) . . . . ?
N1 C7 C11 C12 77.1(3) . . . . ?
N1 C7 C11 C16 -95.3(3) . . . . ?
N2 C14 C15 C16 -179.5(2) . . . . ?
N2 C17 C18 C19 33.0(2) . . . . ?
C1 C2 C3 C4 -0.9(4) . . . . ?
C2 C1 C6 S1 178.2(2) . . . . ?
C2 C1 C6 C5 2.1(4) . . . . ?
C2 C3 C4 C5 1.9(4) . . . . ?
C3 C4 C5 C6 -1.0(3) . . . . ?
C3 C4 C5 C7 -177.5(2) . . . . ?
C4 C5 C6 S1 -177.77(18) . . . . ?
C4 C5 C6 C1 -1.0(3) . . . . ?
C4 C5 C7 N1 -178.9(2) . . . . ?
C4 C5 C7 C8 -64.3(3) . . . . ?
C4 C5 C7 C11 60.4(3) . . . . ?
C5 C7 C8 O3 -125.0(2) . . . . ?
C5 C7 C8 O4 57.1(2) . . . . ?
C5 C7 C11 C12 -164.4(2) . . . . ?
C5 C7 C11 C16 23.2(3) . . . . ?
C6 S1 N1 C7 5.50(18) . . . . ?
C6 C1 C2 C3 -1.1(4) . . . . ?
C6 C5 C7 N1 4.4(3) . . . . ?
C6 C5 C7 C8 119.1(2) . . . . ?
C6 C5 C7 C11 -116.2(2) . . . . ?
C7 C5 C6 S1 -0.8(3) . . . . ?
C7 C5 C6 C1 175.9(2) . . . . ?
C7 C11 C12 C13 -171.7(2) . . . . ?
C7 C11 C16 C15 171.1(2) . . . . ?
C8 O4 C9 C10 -179.4(2) . . . . ?
C8 C7 C11 C12 -38.4(3) . . . . ?
C8 C7 C11 C16 149.2(2) . . . . ?
C9 O4 C8 O3 2.2(3) . . . . ?
C9 O4 C8 C7 -179.94(17) . . . . ?
C11 C7 C8 O3 107.8(2) . . . . ?
C11 C7 C8 O4 -70.1(2) . . . . ?
C11 C12 C13 C14 0.8(4) . . . . ?
C12 C11 C16 C15 -1.4(4) . . . . ?
C12 C13 C14 N2 179.0(2) . . . . ?
C12 C13 C14 C15 -1.9(3) . . . . ?
C13 C14 C15 C16 1.4(3) . . . . ?
C14 N2 C17 C18 177.1(2) . . . . ?
C14 N2 C20 C19 160.4(2) . . . . ?
C14 C15 C16 C11 0.2(4) . . . . ?
C16 C11 C12 C13 0.9(3) . . . . ?
C17 N2 C14 C13 -1.7(4) . . . . ?
C17 N2 C14 C15 179.2(2) . . . . ?
C17 N2 C20 C19 -4.4(3) . . . . ?
C17 C18 C19 C20 -36.0(2) . . . . ?
C18 C19 C20 N2 25.0(3) . . . . ?
C20 N2 C14 C13 -164.9(2) . . . . ?
C20 N2 C14 C15 16.0(4) . . . . ?
C20 N2 C17 C18 -18.1(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.191
_oxdiff_exptl_absorpt_empirical_full_min 0.712
