# Supplementary Information (SI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_yinduo
_database_code_depnum_ccdc_archive 'CCDC 2301432'
_audit_update_record             
;
2023-10-14 deposited with the CCDC.	2026-04-14 downloaded from the CCDC.
;
_audit_creation_date             2023-10-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6429)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H18 Cl2 N3 S'
_chemical_formula_sum            'C22 H18 Cl2 N3 S'
_chemical_formula_weight         427.35
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C1 H1 S1 N1'
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'
N N 0.0061 0.0033 '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'

_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   8.5113(9)
_cell_length_b                   22.4784(19)
_cell_length_c                   10.1545(9)
_cell_angle_alpha                90
_cell_angle_beta                 99.787(9)
_cell_angle_gamma                90
_cell_volume                     1914.5(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4856
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.8290
_cell_measurement_theta_min      2.2560
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.462
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89519
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             884
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0553
_diffrn_reflns_av_unetI/netI     0.0544
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            27693
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.554
_diffrn_reflns_theta_min         2.228
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -74.00 110.00   0.50    2.70    --   20.00  54.00  90.00  368
  2  ω    -74.00 110.00   0.50    2.70    --   20.00  54.00 -30.00  368
  3  ω    -74.00 110.00   0.50    2.70    --   20.00  54.00 120.00  368
  4  ω    -74.00 110.00   0.50    2.70    --   20.00  54.00-150.00  368
  5  ω    -69.00  31.00   0.50    2.70    --   20.00  54.00 -90.00  200
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini II'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0012874000
_diffrn_orient_matrix_UB_12      0.0295709000
_diffrn_orient_matrix_UB_13      -0.0242868000
_diffrn_orient_matrix_UB_21      0.0712367000
_diffrn_orient_matrix_UB_22      0.0062347000
_diffrn_orient_matrix_UB_23      0.0452485000
_diffrn_orient_matrix_UB_31      0.0457227000
_diffrn_orient_matrix_UB_32      -0.0089411000
_diffrn_orient_matrix_UB_33      -0.0488734000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3346
_reflns_number_total             5690
_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 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.322
_refine_diff_density_min         -0.609
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         5690
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1057
_refine_ls_R_factor_gt           0.0555
_refine_ls_restrained_S_all      1.041
_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)+(0.0860P)²+0.1601P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1453
_refine_ls_wR_factor_ref         0.1684
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups, All Cl(H) groups
2.a Ternary CH refined with riding coordinates:
 C10(H10)
2.b Aromatic/amide H refined with riding coordinates:
 N13(H13), N11(H11), C8(H8), C3(H3), C9(H9), C22(H22), C25(H25), C6(H6),
 C23(H23), C4(H4), C15(H15), C18(H18), C16(H16), C5(H5), C17(H17)
2.c Idealised tetrahedral OH refined as rotating group:
 Cl27(H27), Cl28(H28)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
Cl27 Cl 0.29261(8) 0.57947(3) 0.40255(7) 0.0511(2) Uani 1 1 d . . . . .
H27 H 0.261959 0.544896 0.402954 0.061 Uiso 1 1 calc R U . . .
S20 S 0.28812(9) 0.85350(3) 0.52516(7) 0.0498(2) Uani 1 1 d . . . . .
Cl28 Cl 0.60729(13) 0.50243(4) 0.87278(7) 0.0716(3) Uani 1 1 d . . . . .
H28 H 0.695031 0.507341 0.919201 0.086 Uiso 1 1 calc R U . . .
N1 N 0.6370(2) 0.71340(9) 0.41523(19) 0.0367(4) Uani 1 1 d . . . . .
N13 N 0.2877(2) 0.78605(9) 0.3175(2) 0.0385(5) Uani 1 1 d . . . . .
H13 H 0.308086 0.757276 0.267205 0.046 Uiso 1 1 calc R U . . .
N11 N 0.4239(3) 0.74621(9) 0.5207(2) 0.0420(5) Uani 1 1 d . . . . .
H11 H 0.440160 0.749366 0.606338 0.050 Uiso 1 1 calc R U . . .
C2 C 0.7126(3) 0.67806(10) 0.3333(2) 0.0353(5) Uani 1 1 d . . . . .
C12 C 0.3370(3) 0.78916(11) 0.4448(2) 0.0365(5) Uani 1 1 d . . . . .
C21 C 0.5167(3) 0.64585(10) 0.5610(2) 0.0351(5) Uani 1 1 d . . . . .
C7 C 0.8633(3) 0.70415(11) 0.3289(2) 0.0373(5) Uani 1 1 d . . . . .
C26 C 0.4338(3) 0.59264(11) 0.5443(2) 0.0371(5) Uani 1 1 d . . . . .
C14 C 0.1973(3) 0.83568(11) 0.2735(2) 0.0384(5) Uani 1 1 d . . . . .
C8 C 0.8763(3) 0.75484(11) 0.4145(3) 0.0432(6) Uani 1 1 d . . . . .
H8 H 0.962624 0.780700 0.431980 0.052 Uiso 1 1 calc R U . . .
C10 C 0.4882(3) 0.69610(10) 0.4603(2) 0.0357(5) Uani 1 1 d . . . . .
H10 H 0.410919 0.683009 0.382949 0.043 Uiso 1 1 calc R U . . .
C3 C 0.6629(3) 0.62654(12) 0.2655(2) 0.0418(6) Uani 1 1 d . . . . .
H3 H 0.563517 0.610134 0.269385 0.050 Uiso 1 1 calc R U . . .
C9 C 0.7395(3) 0.75833(11) 0.4657(2) 0.0415(6) Uani 1 1 d . . . . .
H9 H 0.718002 0.786991 0.526305 0.050 Uiso 1 1 calc R U . . .
C22 C 0.6286(3) 0.65373(11) 0.6773(2) 0.0423(6) Uani 1 1 d . . . . .
H22 H 0.686140 0.689055 0.689579 0.051 Uiso 1 1 calc R U . . .
C25 C 0.4600(3) 0.54788(11) 0.6398(2) 0.0442(6) Uani 1 1 d . . . . .
H25 H 0.404017 0.512213 0.627929 0.053 Uiso 1 1 calc R U . . .
C24 C 0.5729(3) 0.55808(12) 0.7541(2) 0.0442(6) Uani 1 1 d . . . . .
C19 C 0.1853(3) 0.87826(11) 0.3720(3) 0.0427(6) Uani 1 1 d . . . . .
C6 C 0.9642(3) 0.67655(13) 0.2527(3) 0.0482(6) Uani 1 1 d . . . . .
H6 H 1.063361 0.692786 0.247141 0.058 Uiso 1 1 calc R U . . .
C23 C 0.6558(3) 0.61019(12) 0.7745(3) 0.0452(6) Uani 1 1 d . . . . .
H23 H 0.729162 0.616258 0.852283 0.054 Uiso 1 1 calc R U . . .
C4 C 0.7652(4) 0.60015(13) 0.1919(3) 0.0502(7) Uani 1 1 d . . . . .
H4 H 0.734892 0.565273 0.145147 0.060 Uiso 1 1 calc R U . . .
C15 C 0.1171(3) 0.84524(13) 0.1444(3) 0.0478(6) Uani 1 1 d . . . . .
H15 H 0.122640 0.817274 0.077871 0.057 Uiso 1 1 calc R U . . .
C18 C 0.0992(3) 0.92991(13) 0.3427(3) 0.0567(7) Uani 1 1 d . . . . .
H18 H 0.093493 0.958176 0.408654 0.068 Uiso 1 1 calc R U . . .
C16 C 0.0289(4) 0.89676(15) 0.1156(3) 0.0596(8) Uani 1 1 d . . . . .
H16 H -0.025901 0.903048 0.029353 0.072 Uiso 1 1 calc R U . . .
C5 C 0.9146(3) 0.62524(14) 0.1866(3) 0.0546(7) Uani 1 1 d . . . . .
H5 H 0.981909 0.606399 0.136621 0.065 Uiso 1 1 calc R U . . .
C17 C 0.0212(4) 0.93882(15) 0.2129(3) 0.0633(8) Uani 1 1 d . . . . .
H17 H -0.036888 0.973546 0.191229 0.076 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
Cl27 H27 0.8200 . ?
Cl27 C26 1.736(2) . ?
S20 C12 1.745(2) . ?
S20 C19 1.741(3) . ?
Cl28 H28 0.8200 . ?
Cl28 C24 1.727(3) . ?
N1 C2 1.385(3) . ?
N1 C10 1.471(3) . ?
N1 C9 1.375(3) . ?
N13 H13 0.8600 . ?
N13 C12 1.291(3) . ?
N13 C14 1.386(3) . ?
N11 H11 0.8600 . ?
N11 C12 1.371(3) . ?
N11 C10 1.435(3) . ?
C2 C7 1.418(3) . ?
C2 C3 1.377(3) . ?
C21 C26 1.384(3) . ?
C21 C10 1.515(3) . ?
C21 C22 1.397(3) . ?
C7 C8 1.426(3) . ?
C7 C6 1.395(3) . ?
C26 C25 1.389(3) . ?
C14 C19 1.401(3) . ?
C14 C15 1.388(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.356(3) . ?
C10 H10 0.9800 . ?
C3 H3 0.9300 . ?
C3 C4 1.375(4) . ?
C9 H9 0.9300 . ?
C22 H22 0.9300 . ?
C22 C23 1.381(3) . ?
C25 H25 0.9300 . ?
C25 C24 1.394(4) . ?
C24 C23 1.365(4) . ?
C19 C18 1.378(4) . ?
C6 H6 0.9300 . ?
C6 C5 1.365(4) . ?
C23 H23 0.9300 . ?
C4 H4 0.9300 . ?
C4 C5 1.400(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.384(4) . ?
C18 H18 0.9300 . ?
C18 C17 1.387(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.377(4) . ?
C5 H5 0.9300 . ?
C17 H17 0.9300 . ?

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
C26 Cl27 H27 109.5 . . ?
C19 S20 C12 88.34(12) . . ?
C24 Cl28 H28 109.5 . . ?
C2 N1 C10 123.23(19) . . ?
C9 N1 C2 108.4(2) . . ?
C9 N1 C10 127.1(2) . . ?
C12 N13 H13 124.8 . . ?
C12 N13 C14 110.3(2) . . ?
C14 N13 H13 124.8 . . ?
C12 N11 H11 119.3 . . ?
C12 N11 C10 121.4(2) . . ?
C10 N11 H11 119.3 . . ?
N1 C2 C7 107.3(2) . . ?
C3 C2 N1 130.4(2) . . ?
C3 C2 C7 122.3(2) . . ?
N13 C12 S20 116.74(19) . . ?
N13 C12 N11 125.3(2) . . ?
N11 C12 S20 118.00(17) . . ?
C26 C21 C10 122.8(2) . . ?
C26 C21 C22 118.3(2) . . ?
C22 C21 C10 118.9(2) . . ?
C2 C7 C8 106.7(2) . . ?
C6 C7 C2 118.6(2) . . ?
C6 C7 C8 134.6(2) . . ?
C21 C26 Cl27 121.03(19) . . ?
C21 C26 C25 121.5(2) . . ?
C25 C26 Cl27 117.50(19) . . ?
N13 C14 C19 115.1(2) . . ?
N13 C14 C15 125.9(2) . . ?
C15 C14 C19 119.0(2) . . ?
C7 C8 H8 126.3 . . ?
C9 C8 C7 107.3(2) . . ?
C9 C8 H8 126.3 . . ?
N1 C10 C21 111.07(19) . . ?
N1 C10 H10 109.0 . . ?
N11 C10 N1 109.68(19) . . ?
N11 C10 C21 109.01(19) . . ?
N11 C10 H10 109.0 . . ?
C21 C10 H10 109.0 . . ?
C2 C3 H3 121.1 . . ?
C4 C3 C2 117.8(2) . . ?
C4 C3 H3 121.1 . . ?
N1 C9 H9 124.9 . . ?
C8 C9 N1 110.2(2) . . ?
C8 C9 H9 124.9 . . ?
C21 C22 H22 119.3 . . ?
C23 C22 C21 121.4(2) . . ?
C23 C22 H22 119.3 . . ?
C26 C25 H25 121.0 . . ?
C26 C25 C24 117.9(2) . . ?
C24 C25 H25 121.0 . . ?
C25 C24 Cl28 118.2(2) . . ?
C23 C24 Cl28 119.6(2) . . ?
C23 C24 C25 122.2(2) . . ?
C14 C19 S20 109.44(18) . . ?
C18 C19 S20 129.1(2) . . ?
C18 C19 C14 121.5(3) . . ?
C7 C6 H6 120.7 . . ?
C5 C6 C7 118.7(3) . . ?
C5 C6 H6 120.7 . . ?
C22 C23 H23 120.6 . . ?
C24 C23 C22 118.7(2) . . ?
C24 C23 H23 120.6 . . ?
C3 C4 H4 119.7 . . ?
C3 C4 C5 120.7(3) . . ?
C5 C4 H4 119.7 . . ?
C14 C15 H15 120.3 . . ?
C16 C15 C14 119.4(3) . . ?
C16 C15 H15 120.3 . . ?
C19 C18 H18 120.7 . . ?
C19 C18 C17 118.6(3) . . ?
C17 C18 H18 120.7 . . ?
C15 C16 H16 119.6 . . ?
C17 C16 C15 120.8(3) . . ?
C17 C16 H16 119.6 . . ?
C6 C5 C4 121.9(3) . . ?
C6 C5 H5 119.0 . . ?
C4 C5 H5 119.0 . . ?
C18 C17 H17 119.7 . . ?
C16 C17 C18 120.7(3) . . ?
C16 C17 H17 119.7 . . ?

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
Cl27 C26 C25 C24 -179.87(19) . . . . ?
S20 C19 C18 C17 -177.2(2) . . . . ?
Cl28 C24 C23 C22 178.9(2) . . . . ?
N1 C2 C7 C8 2.0(2) . . . . ?
N1 C2 C7 C6 179.6(2) . . . . ?
N1 C2 C3 C4 -179.2(2) . . . . ?
N13 C14 C19 S20 -1.4(3) . . . . ?
N13 C14 C19 C18 180.0(2) . . . . ?
N13 C14 C15 C16 178.9(2) . . . . ?
C2 N1 C10 N11 -168.6(2) . . . . ?
C2 N1 C10 C21 70.8(3) . . . . ?
C2 N1 C9 C8 2.7(3) . . . . ?
C2 C7 C8 C9 -0.4(3) . . . . ?
C2 C7 C6 C5 -0.6(4) . . . . ?
C2 C3 C4 C5 -0.1(4) . . . . ?
C12 S20 C19 C14 -0.08(19) . . . . ?
C12 S20 C19 C18 178.4(3) . . . . ?
C12 N13 C14 C19 2.7(3) . . . . ?
C12 N13 C14 C15 -175.6(2) . . . . ?
C12 N11 C10 N1 81.0(3) . . . . ?
C12 N11 C10 C21 -157.2(2) . . . . ?
C21 C26 C25 C24 0.1(4) . . . . ?
C21 C22 C23 C24 1.3(4) . . . . ?
C7 C2 C3 C4 0.2(4) . . . . ?
C7 C8 C9 N1 -1.4(3) . . . . ?
C7 C6 C5 C4 0.8(4) . . . . ?
C26 C21 C10 N1 -124.4(2) . . . . ?
C26 C21 C10 N11 114.6(2) . . . . ?
C26 C21 C22 C23 -0.7(4) . . . . ?
C26 C25 C24 Cl28 -179.52(19) . . . . ?
C26 C25 C24 C23 0.5(4) . . . . ?
C14 N13 C12 S20 -2.8(3) . . . . ?
C14 N13 C12 N11 177.2(2) . . . . ?
C14 C19 C18 C17 1.1(4) . . . . ?
C14 C15 C16 C17 0.7(4) . . . . ?
C8 C7 C6 C5 176.2(3) . . . . ?
C10 N1 C2 C7 -170.7(2) . . . . ?
C10 N1 C2 C3 8.8(4) . . . . ?
C10 N1 C9 C8 169.9(2) . . . . ?
C10 N11 C12 S20 -171.03(18) . . . . ?
C10 N11 C12 N13 9.0(4) . . . . ?
C10 C21 C26 Cl27 1.4(3) . . . . ?
C10 C21 C26 C25 -178.5(2) . . . . ?
C10 C21 C22 C23 177.9(2) . . . . ?
C3 C2 C7 C8 -177.5(2) . . . . ?
C3 C2 C7 C6 0.1(3) . . . . ?
C3 C4 C5 C6 -0.4(4) . . . . ?
C9 N1 C2 C7 -2.9(3) . . . . ?
C9 N1 C2 C3 176.6(2) . . . . ?
C9 N1 C10 N11 25.9(3) . . . . ?
C9 N1 C10 C21 -94.6(3) . . . . ?
C22 C21 C26 Cl27 179.98(18) . . . . ?
C22 C21 C26 C25 0.0(4) . . . . ?
C22 C21 C10 N1 57.0(3) . . . . ?
C22 C21 C10 N11 -63.9(3) . . . . ?
C25 C24 C23 C22 -1.2(4) . . . . ?
C19 S20 C12 N13 1.7(2) . . . . ?
C19 S20 C12 N11 -178.3(2) . . . . ?
C19 C14 C15 C16 0.7(4) . . . . ?
C19 C18 C17 C16 0.4(5) . . . . ?
C6 C7 C8 C9 -177.5(3) . . . . ?
C15 C14 C19 S20 176.98(19) . . . . ?
C15 C14 C19 C18 -1.6(4) . . . . ?
C15 C16 C17 C18 -1.3(5) . . . . ?


_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 1.353
_oxdiff_exptl_absorpt_empirical_full_min 0.771
