# Electronic Supplementary Material (ESI) for Green Chemistry.
# This journal is © The Royal Society of Chemistry 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_gw01-hcg
_database_code_depnum_ccdc_archive 'CCDC 2328961'
loop_
_audit_author_name
_audit_author_address
'Yang Beining'
;Gannan Normal University
China
;
_audit_update_record             
;
2024-01-28 deposited with the CCDC.	2024-03-21 downloaded from the CCDC.
;
_audit_creation_date             2024-01-27
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H17 Cl N2 O S'
_chemical_formula_sum            'C22 H17 Cl N2 O S'
_chemical_formula_weight         392.88
_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   5.71587(8)
_cell_length_b                   16.8188(3)
_cell_length_c                   20.0111(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.7375(13)
_cell_angle_gamma                90
_cell_volume                     1923.59(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10288
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      76.2600
_cell_measurement_theta_min      2.1920
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.880
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79189
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.73a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light colourless'
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0168
_diffrn_reflns_av_unetI/netI     0.0141
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            13250
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.608
_diffrn_reflns_theta_min         3.433
_diffrn_ambient_temperature      293.15
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -5.00  80.00   0.50    0.20    --   48.13-100.00  81.00  170
  2  ω     35.00  76.00   0.50    0.40    --  104.75-100.00  81.00   82
  3  ω     81.00 106.00   0.50    0.40    --  104.75 -99.00 -30.00   50
  4  ω     39.00  64.00   0.50    0.40    --  104.75 -99.00 -30.00   50
  5  ω     33.00  62.00   0.50    0.40    --  104.75 -57.00 -90.00   58
  6  ω     38.00  63.00   0.50    0.40    --  104.75 -57.00-150.00   50
  7  ω     34.00  67.00   0.50    0.40    --  104.75 -57.00-120.00   66
  8  ω     40.00  66.00   0.50    0.40    --  104.75 -57.00 -60.00   52
  9  ω     33.00  68.00   0.50    0.40    --  104.75 -57.00  60.00   70
 10  ω    112.00 138.00   0.50    0.40    --  104.75 100.00-172.00   52
 11  ω     97.00 167.00   0.50    0.40    --  104.75  38.00-150.00  140
 12  ω    141.00 178.00   0.50    0.40    --  104.75  19.00-180.00   74
 13  ω     96.00 122.00   0.50    0.40    --  104.75  19.00-180.00   52
 14  ω    -17.00   9.00   0.50    0.20    --  -48.13  19.00-180.00   52
 15  ω    -25.00  11.00   0.50    0.20    --  -48.13  19.00-150.00   72
 16  ω    -20.00  24.00   0.50    0.20    --  -48.13  19.00 150.00   88
 17  ω    -25.00  25.00   0.50    0.20    --  -48.13  19.00 -60.00  100
 18  ω    -38.00  21.00   0.50    0.20    --  -48.13 100.00-172.00  118
 19  ω    -60.00 -34.00   0.50    0.40    -- -104.00 100.00-172.00   52
 20  ω    -99.00 -64.00   0.50    0.40    -- -104.00 100.00-172.00   70
 21  ω   -103.00 -35.00   0.50    0.40    -- -104.00  77.00-180.00  136
 22  ω    -64.00 -39.00   0.50    0.40    -- -104.00  57.00-180.00   50
 23  ω    -63.00 -33.00   0.50    0.40    -- -104.00  57.00 -60.00   60
 24  ω   -102.00 -32.00   0.50    0.40    -- -104.00  77.00  30.00  140
 25  ω    -62.00 -32.00   0.50    0.40    -- -104.00  57.00  30.00   60
 26  ω   -154.00-129.00   0.50    0.40    -- -104.00-100.00  81.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0409451000
_diffrn_orient_matrix_UB_12      -0.0603613000
_diffrn_orient_matrix_UB_13      0.0568946000
_diffrn_orient_matrix_UB_21      -0.0794791000
_diffrn_orient_matrix_UB_22      0.0623984000
_diffrn_orient_matrix_UB_23      0.0512105000
_diffrn_orient_matrix_UB_31      -0.2544157000
_diffrn_orient_matrix_UB_32      -0.0292299000
_diffrn_orient_matrix_UB_33      -0.0078665000
_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'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3643
_reflns_number_total             3872
_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 1.171.42.73a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_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 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         1.058
_refine_diff_density_min         -0.678
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3872
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0704
_refine_ls_R_factor_gt           0.0685
_refine_ls_restrained_S_all      1.020
_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)+(0.1044P)²+1.7985P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1857
_refine_ls_wR_factor_ref         0.1876
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Rigid bond restraints
 Cl1, C22
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
Cl1 \\sim C22: within 2A with sigma of 0.0004 and sigma for terminal atoms of
0.0008 within 2A
4.a Ternary CH refined with riding coordinates:
 C9(H9)
4.b Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B)
4.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C11(H11), C12(H12), C13(H13),
 C14(H14), C15(H15), C18(H18), C19(H19), C20(H20), C21(H21)
;
_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 0.81638(18) 0.91326(7) 0.70456(5) 0.0886(4) Uani 1 1 d . U . . .
S1 S 0.50847(15) 0.63000(4) 0.46477(3) 0.0570(2) Uani 1 1 d . . . . .
O1 O 0.9306(4) 0.80888(14) 0.45764(11) 0.0619(5) Uani 1 1 d . . . . .
N1 N 0.4586(4) 0.66755(14) 0.59728(11) 0.0503(5) Uani 1 1 d . . . . .
N2 N 0.6890(4) 0.74827(13) 0.53176(10) 0.0457(5) Uani 1 1 d . . . . .
C1 C 0.3076(5) 0.60256(16) 0.60742(12) 0.0465(6) Uani 1 1 d . . . . .
C2 C 0.3568(5) 0.55161(18) 0.66096(14) 0.0546(6) Uani 1 1 d . . . . .
H2 H 0.492817 0.558574 0.686273 0.066 Uiso 1 1 calc R U . . .
C3 C 0.2045(6) 0.49123(18) 0.67632(16) 0.0611(8) Uani 1 1 d . . . . .
H3 H 0.239420 0.457369 0.711814 0.073 Uiso 1 1 calc R U . . .
C4 C 0.0009(6) 0.48015(18) 0.63986(16) 0.0597(7) Uani 1 1 d . . . . .
H4 H -0.102063 0.439594 0.651018 0.072 Uiso 1 1 calc R U . . .
C5 C -0.0489(5) 0.5299(2) 0.58649(16) 0.0590(7) Uani 1 1 d . . . . .
H5 H -0.185354 0.522621 0.561435 0.071 Uiso 1 1 calc R U . . .
C6 C 0.1033(5) 0.59028(18) 0.57041(14) 0.0547(7) Uani 1 1 d . . . . .
H6 H 0.068853 0.623260 0.534298 0.066 Uiso 1 1 calc R U . . .
C7 C 0.5412(5) 0.68342(15) 0.54035(12) 0.0441(5) Uani 1 1 d . . . . .
C8 C 0.7908(4) 0.75704(16) 0.47080(13) 0.0459(6) Uani 1 1 d . . . . .
C9 C 0.7119(5) 0.69410(16) 0.42085(13) 0.0481(6) Uani 1 1 d . . . . .
H9 H 0.848578 0.662265 0.408766 0.058 Uiso 1 1 calc R U . . .
C10 C 0.6126(5) 0.73138(16) 0.35773(13) 0.0476(6) Uani 1 1 d . . . . .
C11 C 0.7429(6) 0.72922(18) 0.29979(15) 0.0578(7) Uani 1 1 d . . . . .
H11 H 0.883911 0.701658 0.299231 0.069 Uiso 1 1 calc R U . . .
C12 C 0.6642(8) 0.7678(2) 0.24292(16) 0.0742(10) Uani 1 1 d . . . . .
H12 H 0.752373 0.766010 0.204223 0.089 Uiso 1 1 calc R U . . .
C13 C 0.4579(7) 0.8086(2) 0.24309(17) 0.0741(10) Uani 1 1 d . . . . .
H13 H 0.407163 0.835185 0.204844 0.089 Uiso 1 1 calc R U . . .
C14 C 0.3244(6) 0.8103(2) 0.30023(19) 0.0696(9) Uani 1 1 d . . . . .
H14 H 0.182564 0.837383 0.300200 0.084 Uiso 1 1 calc R U . . .
C15 C 0.4018(5) 0.7716(2) 0.35748(16) 0.0600(7) Uani 1 1 d . . . . .
H15 H 0.311640 0.772680 0.395828 0.072 Uiso 1 1 calc R U . . .
C16 C 0.7429(5) 0.80232(17) 0.58701(13) 0.0503(6) Uani 1 1 d . . . . .
H16A H 0.901806 0.821636 0.582442 0.060 Uiso 1 1 calc R U . . .
H16B H 0.734780 0.773205 0.628755 0.060 Uiso 1 1 calc R U . . .
C17 C 0.5786(5) 0.87247(15) 0.58984(14) 0.0489(6) Uani 1 1 d . . . . .
C18 C 0.4040(7) 0.8853(2) 0.54299(19) 0.0737(10) Uani 1 1 d . . . . .
H18 H 0.383453 0.848822 0.508447 0.088 Uiso 1 1 calc R U . . .
C19 C 0.2592(9) 0.9505(3) 0.5459(3) 0.1039(16) Uani 1 1 d . . . . .
H19 H 0.141798 0.957308 0.513836 0.125 Uiso 1 1 calc R U . . .
C20 C 0.2873(10) 1.0055(3) 0.5959(3) 0.1005(15) Uani 1 1 d . . . . .
H20 H 0.191848 1.050268 0.597194 0.121 Uiso 1 1 calc R U . . .
C21 C 0.4572(9) 0.9943(2) 0.6441(2) 0.0848(12) Uani 1 1 d . . . . .
H21 H 0.475702 1.030822 0.678649 0.102 Uiso 1 1 calc R U . . .
C22 C 0.6007(8) 0.9281(3) 0.6409(2) 0.0856(5) Uani 1 1 d . 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 C22 1.779(4) . ?
S1 C7 1.767(2) . ?
S1 C9 1.820(3) . ?
O1 C8 1.214(3) . ?
N1 C1 1.409(4) . ?
N1 C7 1.267(3) . ?
N2 C7 1.392(3) . ?
N2 C8 1.366(3) . ?
N2 C16 1.461(3) . ?
C1 C2 1.398(4) . ?
C1 C6 1.390(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.375(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.378(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.384(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.378(4) . ?
C6 H6 0.9300 . ?
C8 C9 1.520(4) . ?
C9 H9 0.9800 . ?
C9 C10 1.514(4) . ?
C10 C11 1.387(4) . ?
C10 C15 1.382(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.381(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.363(6) . ?
C13 H13 0.9300 . ?
C13 C14 1.383(6) . ?
C14 H14 0.9300 . ?
C14 C15 1.385(5) . ?
C15 H15 0.9300 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.509(4) . ?
C17 C18 1.377(5) . ?
C17 C22 1.391(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.376(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.371(7) . ?
C20 H20 0.9300 . ?
C20 C21 1.372(7) . ?
C21 H21 0.9300 . ?
C21 C22 1.384(6) . ?

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
C7 S1 C9 92.91(12) . . ?
C7 N1 C1 121.9(2) . . ?
C7 N2 C16 121.1(2) . . ?
C8 N2 C7 117.5(2) . . ?
C8 N2 C16 121.4(2) . . ?
C2 C1 N1 118.0(3) . . ?
C6 C1 N1 123.4(2) . . ?
C6 C1 C2 118.4(3) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 C1 120.2(3) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 H3 119.5 . . ?
C2 C3 C4 120.9(3) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 H4 120.3 . . ?
C3 C4 C5 119.4(3) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 H5 119.9 . . ?
C6 C5 C4 120.1(3) . . ?
C6 C5 H5 119.9 . . ?
C1 C6 H6 119.5 . . ?
C5 C6 C1 120.9(3) . . ?
C5 C6 H6 119.5 . . ?
N1 C7 S1 128.7(2) . . ?
N1 C7 N2 120.7(2) . . ?
N2 C7 S1 110.52(17) . . ?
O1 C8 N2 124.1(3) . . ?
O1 C8 C9 123.2(2) . . ?
N2 C8 C9 112.7(2) . . ?
S1 C9 H9 108.2 . . ?
C8 C9 S1 106.32(17) . . ?
C8 C9 H9 108.2 . . ?
C10 C9 S1 114.4(2) . . ?
C10 C9 C8 111.4(2) . . ?
C10 C9 H9 108.2 . . ?
C11 C10 C9 119.2(3) . . ?
C15 C10 C9 121.5(2) . . ?
C15 C10 C11 119.2(3) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.3(3) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.5(3) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 H13 120.0 . . ?
C12 C13 C14 119.9(3) . . ?
C14 C13 H13 120.0 . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C15 120.0(3) . . ?
C15 C14 H14 120.0 . . ?
C10 C15 C14 120.1(3) . . ?
C10 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
N2 C16 H16A 109.0 . . ?
N2 C16 H16B 109.0 . . ?
N2 C16 C17 112.9(2) . . ?
H16A C16 H16B 107.8 . . ?
C17 C16 H16A 109.0 . . ?
C17 C16 H16B 109.0 . . ?
C18 C17 C16 122.8(3) . . ?
C18 C17 C22 117.0(3) . . ?
C22 C17 C16 120.2(3) . . ?
C17 C18 H18 119.1 . . ?
C19 C18 C17 121.8(4) . . ?
C19 C18 H18 119.1 . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.3(4) . . ?
C20 C19 H19 119.8 . . ?
C19 C20 H20 120.2 . . ?
C19 C20 C21 119.6(4) . . ?
C21 C20 H20 120.2 . . ?
C20 C21 H21 120.2 . . ?
C20 C21 C22 119.5(4) . . ?
C22 C21 H21 120.2 . . ?
C17 C22 Cl1 119.2(3) . . ?
C21 C22 Cl1 119.1(3) . . ?
C21 C22 C17 121.8(4) . . ?

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
S1 C9 C10 C11 -132.8(2) . . . . ?
S1 C9 C10 C15 51.1(3) . . . . ?
O1 C8 C9 S1 179.0(2) . . . . ?
O1 C8 C9 C10 -55.8(3) . . . . ?
N1 C1 C2 C3 174.7(3) . . . . ?
N1 C1 C6 C5 -173.9(3) . . . . ?
N2 C8 C9 S1 -0.5(3) . . . . ?
N2 C8 C9 C10 124.7(2) . . . . ?
N2 C16 C17 C18 -2.9(4) . . . . ?
N2 C16 C17 C22 177.7(3) . . . . ?
C1 N1 C7 S1 -3.9(4) . . . . ?
C1 N1 C7 N2 179.7(2) . . . . ?
C1 C2 C3 C4 -0.5(5) . . . . ?
C2 C1 C6 C5 0.7(4) . . . . ?
C2 C3 C4 C5 0.9(5) . . . . ?
C3 C4 C5 C6 -0.5(5) . . . . ?
C4 C5 C6 C1 -0.4(5) . . . . ?
C6 C1 C2 C3 -0.3(4) . . . . ?
C7 S1 C9 C8 -1.24(19) . . . . ?
C7 S1 C9 C10 -124.6(2) . . . . ?
C7 N1 C1 C2 131.5(3) . . . . ?
C7 N1 C1 C6 -53.8(4) . . . . ?
C7 N2 C8 O1 -176.7(3) . . . . ?
C7 N2 C8 C9 2.8(3) . . . . ?
C7 N2 C16 C17 -92.0(3) . . . . ?
C8 N2 C7 S1 -3.7(3) . . . . ?
C8 N2 C7 N1 173.3(2) . . . . ?
C8 N2 C16 C17 91.4(3) . . . . ?
C8 C9 C10 C11 106.6(3) . . . . ?
C8 C9 C10 C15 -69.5(3) . . . . ?
C9 S1 C7 N1 -174.0(3) . . . . ?
C9 S1 C7 N2 2.7(2) . . . . ?
C9 C10 C11 C12 -175.2(3) . . . . ?
C9 C10 C15 C14 175.0(3) . . . . ?
C10 C11 C12 C13 0.1(5) . . . . ?
C11 C10 C15 C14 -1.1(5) . . . . ?
C11 C12 C13 C14 -1.1(6) . . . . ?
C12 C13 C14 C15 1.0(5) . . . . ?
C13 C14 C15 C10 0.1(5) . . . . ?
C15 C10 C11 C12 1.0(4) . . . . ?
C16 N2 C7 S1 179.57(19) . . . . ?
C16 N2 C7 N1 -3.4(4) . . . . ?
C16 N2 C8 O1 0.0(4) . . . . ?
C16 N2 C8 C9 179.5(2) . . . . ?
C16 C17 C18 C19 -178.7(4) . . . . ?
C16 C17 C22 Cl1 -2.6(5) . . . . ?
C16 C17 C22 C21 178.2(4) . . . . ?
C17 C18 C19 C20 0.7(8) . . . . ?
C18 C17 C22 Cl1 177.9(3) . . . . ?
C18 C17 C22 C21 -1.2(6) . . . . ?
C18 C19 C20 C21 -1.6(9) . . . . ?
C19 C20 C21 C22 1.1(8) . . . . ?
C20 C21 C22 Cl1 -178.8(4) . . . . ?
C20 C21 C22 C17 0.3(7) . . . . ?
C22 C17 C18 C19 0.7(6) . . . . ?

_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 1.299
_oxdiff_exptl_absorpt_empirical_full_min 0.665
