# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_153
_database_code_depnum_ccdc_archive 'CCDC 2164175'
loop_
_audit_author_name
_audit_author_address
ededre
;wqrewer
China
;
_audit_update_record             
;
2022-04-04 deposited with the CCDC.	2022-06-08 downloaded from the CCDC.
;
_audit_creation_date             2022-04-04
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H17 Cl2 N3 O2 S2'
_chemical_formula_sum            'C22 H17 Cl2 N3 O2 S2'
_chemical_formula_weight         490.40
_chemical_absolute_configuration ?
_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 0.0033 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'
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'

_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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.0271(6)
_cell_length_b                   10.9083(6)
_cell_length_c                   11.1404(8)
_cell_angle_alpha                90
_cell_angle_beta                 105.790(7)
_cell_angle_gamma                90
_cell_volume                     1055.60(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2584
_cell_measurement_temperature    169.99(10)
_cell_measurement_theta_max      28.2310
_cell_measurement_theta_min      2.6660
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.532
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84017
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
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    1.543
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0231
_diffrn_reflns_av_unetI/netI     0.0540
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.852
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5127
_diffrn_reflns_point_group_measured_fraction_full 0.830
_diffrn_reflns_point_group_measured_fraction_max 0.665
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.428
_diffrn_reflns_theta_min         2.345
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      169.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.852
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -59.00  37.00   1.00    1.00    --   11.90 -57.00 -60.00   96
  2  ω    -48.00  32.00   1.00    1.00    --   11.90 -57.00-180.00   80
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0345180000
_diffrn_orient_matrix_UB_12      -0.0281259000
_diffrn_orient_matrix_UB_13      -0.0431057000
_diffrn_orient_matrix_UB_21      -0.0470884000
_diffrn_orient_matrix_UB_22      0.0357605000
_diffrn_orient_matrix_UB_23      -0.0488508000
_diffrn_orient_matrix_UB_31      0.0570952000
_diffrn_orient_matrix_UB_32      0.0464564000
_diffrn_orient_matrix_UB_33      0.0115226000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.487
_reflns_Friedel_fraction_full    0.640
_reflns_Friedel_fraction_max     0.459
_reflns_number_gt                3533
_reflns_number_total             3901
_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 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.259
_refine_diff_density_min         -0.235
_refine_diff_density_rms         0.056
_refine_ls_abs_structure_details 
;
 Flack x determined using 1076 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.01(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         3901
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0359
_refine_ls_restrained_S_all      0.978
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0290P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0685
_refine_ls_wR_factor_ref         0.0709
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C11(H11)
2.b Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C14(H14A,H14B)
2.c Aromatic/amide H refined with riding coordinates:
 N3(H3), C2(H2), C3(H3A), C4(H4), C5(H5), C6(H6), C17(H17), C18(H18), C20(H20)
2.d Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.39253(10) 0.54616(7) 0.15788(9) 0.0317(2) Uani 1 1 d . . . . .
Cl2 Cl 0.65121(11) 0.10403(7) 0.17771(9) 0.0339(2) Uani 1 1 d . . . . .
S1 S 0.77318(11) 0.89458(8) 0.60519(8) 0.0311(2) Uani 1 1 d . . . . .
S2 S 0.79845(11) 0.65435(8) 0.06642(8) 0.0279(2) Uani 1 1 d . . . . .
O1 O 0.9627(2) 0.5684(2) 0.5896(2) 0.0222(5) Uani 1 1 d . . . . .
O2 O 0.6353(3) 0.8289(2) 0.1327(2) 0.0294(6) Uani 1 1 d . . . . .
N1 N 0.7470(3) 0.5508(3) 0.6619(2) 0.0227(6) Uani 1 1 d . . . . .
N2 N 0.5895(3) 0.5875(3) 0.6255(3) 0.0242(6) Uani 1 1 d . . . . .
N3 N 0.8164(3) 0.8213(2) 0.3876(3) 0.0222(6) Uani 1 1 d . . . . .
H3 H 0.848247 0.892321 0.372268 0.027 Uiso 1 1 calc R U . . .
C1 C 0.7985(4) 0.4818(3) 0.7735(3) 0.0221(7) Uani 1 1 d . . . . .
C2 C 0.9546(4) 0.4853(3) 0.8405(3) 0.0256(8) Uani 1 1 d . . . . .
H2 H 1.024736 0.532283 0.812833 0.031 Uiso 1 1 calc R U . . .
C3 C 1.0013(5) 0.4169(3) 0.9489(3) 0.0301(8) Uani 1 1 d . . . . .
H3A H 1.104413 0.418073 0.994173 0.036 Uiso 1 1 calc R U . . .
C4 C 0.8991(5) 0.3472(3) 0.9914(3) 0.0315(9) Uani 1 1 d . . . . .
H4 H 0.933196 0.300983 1.063821 0.038 Uiso 1 1 calc R U . . .
C5 C 0.7447(4) 0.3464(3) 0.9254(3) 0.0287(8) Uani 1 1 d . . . . .
H5 H 0.674810 0.300414 0.954376 0.034 Uiso 1 1 calc R U . . .
C6 C 0.6943(4) 0.4138(3) 0.8164(3) 0.0272(8) Uani 1 1 d . . . . .
H6 H 0.590816 0.413205 0.772294 0.033 Uiso 1 1 calc R U . . .
C7 C 0.8281(4) 0.5902(3) 0.5827(3) 0.0184(7) Uani 1 1 d . . . . .
C8 C 0.7136(4) 0.6666(3) 0.4842(3) 0.0194(7) Uani 1 1 d . . . . .
C9 C 0.5700(4) 0.6528(3) 0.5273(3) 0.0216(7) Uani 1 1 d . . . . .
C10 C 0.7703(4) 0.7999(3) 0.4896(3) 0.0216(7) Uani 1 1 d . . . . .
C11 C 0.6926(4) 0.6332(3) 0.3451(3) 0.0176(7) Uani 1 1 d . . . . .
H11 H 0.591664 0.667072 0.301885 0.021 Uiso 1 1 calc R U . . .
C12 C 0.8101(4) 0.7178(3) 0.3035(3) 0.0186(7) Uani 1 1 d . . . . .
C13 C 0.9705(4) 0.6707(3) 0.3067(3) 0.0229(7) Uani 1 1 d . . . . .
H13A H 1.009442 0.619461 0.379662 0.027 Uiso 1 1 calc R U . . .
H13B H 1.040318 0.739259 0.311838 0.027 Uiso 1 1 calc R U . . .
C14 C 0.9618(4) 0.5962(3) 0.1880(3) 0.0272(8) Uani 1 1 d . . . . .
H14A H 0.947690 0.509889 0.202702 0.033 Uiso 1 1 calc R U . . .
H14B H 1.056146 0.605701 0.163153 0.033 Uiso 1 1 calc R U . . .
C15 C 0.7333(4) 0.7511(3) 0.1665(3) 0.0205(7) Uani 1 1 d . . . . .
C16 C 0.6818(4) 0.4995(3) 0.3077(3) 0.0167(7) Uani 1 1 d . . . . .
C17 C 0.8022(4) 0.4174(3) 0.3523(3) 0.0214(7) Uani 1 1 d . . . . .
H17 H 0.891032 0.444744 0.409998 0.026 Uiso 1 1 calc R U . . .
C18 C 0.7941(4) 0.2964(3) 0.3140(3) 0.0235(8) Uani 1 1 d . . . . .
H18 H 0.876790 0.243736 0.344777 0.028 Uiso 1 1 calc R U . . .
C19 C 0.6625(4) 0.2548(3) 0.2297(3) 0.0229(8) Uani 1 1 d . . . . .
C20 C 0.5383(4) 0.3317(3) 0.1836(3) 0.0232(7) Uani 1 1 d . . . . .
H20 H 0.448934 0.303142 0.127400 0.028 Uiso 1 1 calc R U . . .
C21 C 0.5510(4) 0.4526(3) 0.2234(3) 0.0195(7) Uani 1 1 d . . . . .
C22 C 0.4187(4) 0.7114(3) 0.4663(3) 0.0292(8) Uani 1 1 d . . . . .
H22A H 0.344204 0.686994 0.508897 0.044 Uiso 1 1 calc R U . . .
H22B H 0.384735 0.685842 0.380714 0.044 Uiso 1 1 calc R U . . .
H22C H 0.429909 0.798899 0.470089 0.044 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
Cl1 C21 1.747(3) . ?
Cl2 C19 1.737(3) . ?
S1 C10 1.645(3) . ?
S2 C14 1.823(3) . ?
S2 C15 1.749(3) . ?
O1 C7 1.220(4) . ?
O2 C15 1.210(4) . ?
N1 N2 1.426(4) . ?
N1 C1 1.419(4) . ?
N1 C7 1.360(4) . ?
N2 C9 1.276(4) . ?
N3 H3 0.8600 . ?
N3 C10 1.333(4) . ?
N3 C12 1.458(4) . ?
C1 C2 1.405(5) . ?
C1 C6 1.381(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.384(5) . ?
C3 H3A 0.9300 . ?
C3 C4 1.375(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.388(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.386(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.532(4) . ?
C8 C9 1.508(4) . ?
C8 C10 1.537(4) . ?
C8 C11 1.553(4) . ?
C9 C22 1.493(5) . ?
C11 H11 0.9800 . ?
C11 C12 1.568(4) . ?
C11 C16 1.512(4) . ?
C12 C13 1.528(5) . ?
C12 C15 1.539(4) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.536(5) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C16 C17 1.392(5) . ?
C16 C21 1.391(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.383(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.375(5) . ?
C19 C20 1.382(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.386(4) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 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
C15 S2 C14 94.63(16) . . ?
C1 N1 N2 117.4(3) . . ?
C7 N1 N2 113.4(3) . . ?
C7 N1 C1 129.1(3) . . ?
C9 N2 N1 107.1(3) . . ?
C10 N3 H3 121.8 . . ?
C10 N3 C12 116.5(3) . . ?
C12 N3 H3 121.8 . . ?
C2 C1 N1 119.6(3) . . ?
C6 C1 N1 119.8(3) . . ?
C6 C1 C2 120.6(3) . . ?
C1 C2 H2 120.9 . . ?
C3 C2 C1 118.2(3) . . ?
C3 C2 H2 120.9 . . ?
C2 C3 H3A 119.2 . . ?
C4 C3 C2 121.6(4) . . ?
C4 C3 H3A 119.2 . . ?
C3 C4 H4 120.2 . . ?
C3 C4 C5 119.5(3) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 H5 119.9 . . ?
C6 C5 C4 120.2(3) . . ?
C6 C5 H5 119.9 . . ?
C1 C6 C5 119.8(3) . . ?
C1 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
O1 C7 N1 126.9(3) . . ?
O1 C7 C8 128.1(3) . . ?
N1 C7 C8 105.0(3) . . ?
C7 C8 C10 109.5(3) . . ?
C7 C8 C11 117.6(3) . . ?
C9 C8 C7 100.9(3) . . ?
C9 C8 C10 112.8(3) . . ?
C9 C8 C11 114.4(3) . . ?
C10 C8 C11 102.1(2) . . ?
N2 C9 C8 113.5(3) . . ?
N2 C9 C22 121.6(3) . . ?
C22 C9 C8 124.9(3) . . ?
N3 C10 S1 128.0(3) . . ?
N3 C10 C8 108.0(3) . . ?
C8 C10 S1 124.0(2) . . ?
C8 C11 H11 104.3 . . ?
C8 C11 C12 104.4(2) . . ?
C12 C11 H11 104.3 . . ?
C16 C11 C8 118.8(3) . . ?
C16 C11 H11 104.3 . . ?
C16 C11 C12 119.0(3) . . ?
N3 C12 C11 100.2(2) . . ?
N3 C12 C13 112.0(3) . . ?
N3 C12 C15 112.5(3) . . ?
C13 C12 C11 120.5(3) . . ?
C13 C12 C15 105.7(3) . . ?
C15 C12 C11 105.9(3) . . ?
C12 C13 H13A 109.8 . . ?
C12 C13 H13B 109.8 . . ?
C12 C13 C14 109.4(3) . . ?
H13A C13 H13B 108.2 . . ?
C14 C13 H13A 109.8 . . ?
C14 C13 H13B 109.8 . . ?
S2 C14 H14A 110.3 . . ?
S2 C14 H14B 110.3 . . ?
C13 C14 S2 107.3(2) . . ?
C13 C14 H14A 110.3 . . ?
C13 C14 H14B 110.3 . . ?
H14A C14 H14B 108.5 . . ?
O2 C15 S2 124.7(3) . . ?
O2 C15 C12 124.6(3) . . ?
C12 C15 S2 110.6(2) . . ?
C17 C16 C11 122.5(3) . . ?
C21 C16 C11 121.4(3) . . ?
C21 C16 C17 116.2(3) . . ?
C16 C17 H17 118.9 . . ?
C18 C17 C16 122.3(3) . . ?
C18 C17 H17 118.9 . . ?
C17 C18 H18 120.4 . . ?
C19 C18 C17 119.3(3) . . ?
C19 C18 H18 120.4 . . ?
C18 C19 Cl2 120.1(3) . . ?
C18 C19 C20 121.1(3) . . ?
C20 C19 Cl2 118.8(3) . . ?
C19 C20 H20 121.0 . . ?
C19 C20 C21 118.1(3) . . ?
C21 C20 H20 121.0 . . ?
C16 C21 Cl1 121.0(2) . . ?
C20 C21 Cl1 115.8(3) . . ?
C20 C21 C16 123.2(3) . . ?
C9 C22 H22A 109.5 . . ?
C9 C22 H22B 109.5 . . ?
C9 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 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
Cl2 C19 C20 C21 -178.2(2) . . . . ?
O1 C7 C8 C9 178.1(3) . . . . ?
O1 C7 C8 C10 -62.8(4) . . . . ?
O1 C7 C8 C11 53.0(4) . . . . ?
N1 N2 C9 C8 0.8(4) . . . . ?
N1 N2 C9 C22 -177.4(3) . . . . ?
N1 C1 C2 C3 -179.9(3) . . . . ?
N1 C1 C6 C5 179.9(3) . . . . ?
N1 C7 C8 C9 -1.7(3) . . . . ?
N1 C7 C8 C10 117.4(3) . . . . ?
N1 C7 C8 C11 -126.8(3) . . . . ?
N2 N1 C1 C2 -154.2(3) . . . . ?
N2 N1 C1 C6 24.7(4) . . . . ?
N2 N1 C7 O1 -177.4(3) . . . . ?
N2 N1 C7 C8 2.4(3) . . . . ?
N3 C12 C13 C14 -160.1(3) . . . . ?
N3 C12 C15 S2 154.6(2) . . . . ?
N3 C12 C15 O2 -29.2(5) . . . . ?
C1 N1 N2 C9 176.9(3) . . . . ?
C1 N1 C7 O1 3.8(5) . . . . ?
C1 N1 C7 C8 -176.4(3) . . . . ?
C1 C2 C3 C4 -0.2(5) . . . . ?
C2 C1 C6 C5 -1.2(5) . . . . ?
C2 C3 C4 C5 -0.9(5) . . . . ?
C3 C4 C5 C6 1.0(5) . . . . ?
C4 C5 C6 C1 0.1(5) . . . . ?
C6 C1 C2 C3 1.3(5) . . . . ?
C7 N1 N2 C9 -2.1(4) . . . . ?
C7 N1 C1 C2 24.6(5) . . . . ?
C7 N1 C1 C6 -156.5(3) . . . . ?
C7 C8 C9 N2 0.6(3) . . . . ?
C7 C8 C9 C22 178.7(3) . . . . ?
C7 C8 C10 S1 -69.8(3) . . . . ?
C7 C8 C10 N3 109.3(3) . . . . ?
C7 C8 C11 C12 -92.6(3) . . . . ?
C7 C8 C11 C16 42.8(4) . . . . ?
C8 C11 C12 N3 -28.3(3) . . . . ?
C8 C11 C12 C13 95.0(3) . . . . ?
C8 C11 C12 C15 -145.4(3) . . . . ?
C8 C11 C16 C17 -62.9(4) . . . . ?
C8 C11 C16 C21 118.7(3) . . . . ?
C9 C8 C10 S1 41.7(4) . . . . ?
C9 C8 C10 N3 -139.3(3) . . . . ?
C9 C8 C11 C12 149.4(3) . . . . ?
C9 C8 C11 C16 -75.2(4) . . . . ?
C10 N3 C12 C11 20.1(4) . . . . ?
C10 N3 C12 C13 -108.9(3) . . . . ?
C10 N3 C12 C15 132.2(3) . . . . ?
C10 C8 C9 N2 -116.1(3) . . . . ?
C10 C8 C9 C22 62.0(4) . . . . ?
C10 C8 C11 C12 27.3(3) . . . . ?
C10 C8 C11 C16 162.7(3) . . . . ?
C11 C8 C9 N2 127.7(3) . . . . ?
C11 C8 C9 C22 -54.1(4) . . . . ?
C11 C8 C10 S1 164.9(2) . . . . ?
C11 C8 C10 N3 -16.1(3) . . . . ?
C11 C12 C13 C14 82.5(4) . . . . ?
C11 C12 C15 S2 -96.9(3) . . . . ?
C11 C12 C15 O2 79.3(4) . . . . ?
C11 C16 C17 C18 -177.3(3) . . . . ?
C11 C16 C21 Cl1 -0.4(4) . . . . ?
C11 C16 C21 C20 177.8(3) . . . . ?
C12 N3 C10 S1 176.2(3) . . . . ?
C12 N3 C10 C8 -2.9(4) . . . . ?
C12 C11 C16 C17 66.0(4) . . . . ?
C12 C11 C16 C21 -112.3(3) . . . . ?
C12 C13 C14 S2 27.0(3) . . . . ?
C13 C12 C15 S2 32.0(3) . . . . ?
C13 C12 C15 O2 -151.8(3) . . . . ?
C14 S2 C15 O2 169.0(3) . . . . ?
C14 S2 C15 C12 -14.8(3) . . . . ?
C15 S2 C14 C13 -6.9(3) . . . . ?
C15 C12 C13 C14 -37.2(3) . . . . ?
C16 C11 C12 N3 -163.6(3) . . . . ?
C16 C11 C12 C13 -40.3(4) . . . . ?
C16 C11 C12 C15 79.3(3) . . . . ?
C16 C17 C18 C19 -0.7(5) . . . . ?
C17 C16 C21 Cl1 -178.9(2) . . . . ?
C17 C16 C21 C20 -0.6(5) . . . . ?
C17 C18 C19 Cl2 178.7(2) . . . . ?
C17 C18 C19 C20 -0.4(5) . . . . ?
C18 C19 C20 C21 0.8(5) . . . . ?
C19 C20 C21 Cl1 178.0(3) . . . . ?
C19 C20 C21 C16 -0.3(5) . . . . ?
C21 C16 C17 C18 1.1(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 1.180
_oxdiff_exptl_absorpt_empirical_full_min 0.730
