# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_r20211103a
_database_code_depnum_ccdc_archive 'CCDC 2120350'
loop_
_audit_author_name
_audit_author_address
'PAN ZHOU'
;Nankai University
China
;
_audit_update_record             
;
2021-11-05 deposited with the CCDC.	2023-12-04 downloaded from the CCDC.
;
_audit_creation_date             2021-11-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cl, C24 H21 N2 O2 S'
_chemical_formula_sum            'C24 H21 Cl N2 O2 S'
_chemical_formula_weight         436.94
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N O'
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      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   24.2953(6)
_cell_length_b                   24.2953(6)
_cell_length_c                   16.7274(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9873.5(7)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    19460
_cell_measurement_temperature    113.15
_cell_measurement_theta_max      30.3490
_cell_measurement_theta_min      2.2050
_shelx_estimated_absorpt_T_max   0.957
_shelx_estimated_absorpt_T_min   0.943
_exptl_absorpt_coefficient_mu    0.260
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86495
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.176
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3648
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.17
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0828
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            52059
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.361
_diffrn_reflns_theta_min         2.235
_diffrn_ambient_temperature      113.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -115.00  65.00   1.00    2.00    --  -25.00  45.00   0.00  180
  2  ω   -115.00  65.00   1.00    2.00    --  -25.00  45.00  90.00  180
  3  ω   -115.00  65.00   1.00    2.00    --  -25.00  45.00 180.00  180
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  'Rigaku Saturn 70 CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0027051000
_diffrn_orient_matrix_UB_12      -0.0289349000
_diffrn_orient_matrix_UB_13      0.0041011000
_diffrn_orient_matrix_UB_21      0.0021476000
_diffrn_orient_matrix_UB_22      -0.0025770000
_diffrn_orient_matrix_UB_23      -0.0421116000
_diffrn_orient_matrix_UB_31      0.0289882000
_diffrn_orient_matrix_UB_32      0.0029146000
_diffrn_orient_matrix_UB_33      0.0028627000
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'rotating anode'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3785
_reflns_number_total             5031
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.506
_refine_diff_density_min         -0.716
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         5031
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1126
_refine_ls_R_factor_gt           0.0934
_refine_ls_restrained_S_all      1.061
_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)+(0.1376P)²+26.6127P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2617
_refine_ls_wR_factor_ref         0.2778
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C7(H7), C12(H12), C13(H13), C14(H14), C15(H15),
 C19(H19), C20(H20), C22(H22), C23(H23)
2.b Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C24(H24A,H24B,H24C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.40465(7) 0.69899(6) 0.45104(9) 0.0863(5) Uani 1 1 d . . . . .
S1 S 0.33620(5) 0.55472(4) 0.62402(7) 0.0559(3) Uani 1 1 d . . . . .
O1 O 0.37592(13) 0.59758(12) 0.6171(2) 0.0612(8) Uani 1 1 d . . . . .
O2 O 0.31709(17) 0.53737(14) 0.70121(19) 0.0727(10) Uani 1 1 d . . . . .
N1 N 0.45319(14) 0.43638(14) 0.4394(2) 0.0564(10) Uani 1 1 d . . . . .
N2 N 0.36532(15) 0.49884(14) 0.5823(2) 0.0527(9) Uani 1 1 d . . . . .
C1 C 0.46828(19) 0.5765(2) 0.3533(3) 0.0614(12) Uani 1 1 d . . . . .
H1 H 0.454894 0.612777 0.361539 0.074 Uiso 1 1 calc R . . . .
C2 C 0.5049(2) 0.5662(2) 0.2916(4) 0.0747(14) Uani 1 1 d . . . . .
H2 H 0.517179 0.595482 0.258389 0.090 Uiso 1 1 calc R . . . .
C3 C 0.5240(2) 0.5119(2) 0.2782(4) 0.0726(15) Uani 1 1 d . . . . .
C4 C 0.50627(18) 0.4693(2) 0.3258(3) 0.0642(13) Uani 1 1 d . . . . .
H4 H 0.518686 0.432959 0.315324 0.077 Uiso 1 1 calc R . . . .
C5 C 0.47042(15) 0.47879(17) 0.3891(3) 0.0535(11) Uani 1 1 d . . . . .
C6 C 0.45068(16) 0.53368(17) 0.4041(3) 0.0525(10) Uani 1 1 d . . . . .
C7 C 0.41485(16) 0.54409(16) 0.4676(3) 0.0510(10) Uani 1 1 d . . . . .
H7 H 0.401457 0.580204 0.477326 0.061 Uiso 1 1 calc R . . . .
C8 C 0.39948(16) 0.50109(16) 0.5155(3) 0.0503(10) Uani 1 1 d . . . . .
C9 C 0.41946(16) 0.44612(15) 0.5013(3) 0.0480(10) Uani 1 1 d . . . . .
C10 C 0.39727(19) 0.41065(17) 0.5605(3) 0.0593(12) Uani 1 1 d . . . . .
C11 C 0.3624(2) 0.44308(18) 0.6098(3) 0.0609(12) Uani 1 1 d . . . . .
C12 C 0.3324(3) 0.4218(2) 0.6728(3) 0.0755(15) Uani 1 1 d . . . . .
H12 H 0.308172 0.444040 0.703602 0.091 Uiso 1 1 calc R . . . .
C13 C 0.3394(3) 0.3667(3) 0.6884(4) 0.0906(19) Uani 1 1 d . . . . .
H13 H 0.319658 0.350817 0.731571 0.109 Uiso 1 1 calc R . . . .
C14 C 0.3738(3) 0.3336(2) 0.6444(4) 0.095(2) Uani 1 1 d . . . . .
H14 H 0.378159 0.295978 0.658647 0.114 Uiso 1 1 calc R . . . .
C15 C 0.4022(3) 0.3545(2) 0.5795(4) 0.0775(16) Uani 1 1 d . . . . .
H15 H 0.424867 0.331104 0.548006 0.093 Uiso 1 1 calc R . . . .
C16 C 0.5640(3) 0.5006(3) 0.2123(4) 0.099(2) Uani 1 1 d . . . . .
H16A H 0.598876 0.519219 0.223852 0.148 Uiso 1 1 calc GR . . . .
H16B H 0.549004 0.514399 0.161747 0.148 Uiso 1 1 calc GR . . . .
H16C H 0.570236 0.460885 0.208230 0.148 Uiso 1 1 calc GR . . . .
C17 C 0.4727(2) 0.37946(18) 0.4222(3) 0.0694(14) Uani 1 1 d . . . . .
H17A H 0.507231 0.372725 0.450788 0.104 Uiso 1 1 calc GR . . . .
H17B H 0.478698 0.375268 0.364637 0.104 Uiso 1 1 calc GR . . . .
H17C H 0.444844 0.352931 0.440021 0.104 Uiso 1 1 calc GR . . . .
C18 C 0.27955(17) 0.57011(18) 0.5641(3) 0.0533(10) Uani 1 1 d . . . . .
C19 C 0.28330(18) 0.61117(18) 0.5087(3) 0.0572(11) Uani 1 1 d . . . . .
H19 H 0.316822 0.630463 0.500295 0.069 Uiso 1 1 calc R . . . .
C20 C 0.2356(2) 0.6239(2) 0.4643(3) 0.0713(14) Uani 1 1 d . . . . .
H20 H 0.236766 0.652258 0.425175 0.086 Uiso 1 1 calc R . . . .
C21 C 0.18679(19) 0.5952(2) 0.4774(3) 0.0684(13) Uani 1 1 d . . . . .
C22 C 0.1846(2) 0.5545(2) 0.5336(4) 0.0739(14) Uani 1 1 d . . . . .
H22 H 0.151015 0.535587 0.542781 0.089 Uiso 1 1 calc R . . . .
C23 C 0.2311(2) 0.5405(2) 0.5775(3) 0.0643(12) Uani 1 1 d . . . . .
H23 H 0.229926 0.511480 0.615588 0.077 Uiso 1 1 calc R . . . .
C24 C 0.1363(3) 0.6114(3) 0.4284(5) 0.108(2) Uani 1 1 d . . . . .
H24A H 0.122895 0.647377 0.446297 0.161 Uiso 1 1 calc GR . . . .
H24B H 0.107360 0.583789 0.435617 0.161 Uiso 1 1 calc GR . . . .
H24C H 0.146358 0.613468 0.371691 0.161 Uiso 1 1 calc GR . . . .


_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
S1 O1 1.424(3) . ?
S1 O2 1.435(4) . ?
S1 N2 1.683(3) . ?
S1 C18 1.743(4) . ?
N1 C5 1.395(6) . ?
N1 C9 1.342(6) . ?
N1 C17 1.489(5) . ?
N2 C8 1.393(6) . ?
N2 C11 1.432(6) . ?
C1 H1 0.9500 . ?
C1 C2 1.386(7) . ?
C1 C6 1.408(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.417(8) . ?
C3 C4 1.374(8) . ?
C3 C16 1.494(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.390(7) . ?
C5 C6 1.439(5) . ?
C6 C7 1.397(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.368(6) . ?
C8 C9 1.441(5) . ?
C9 C10 1.419(7) . ?
C10 C11 1.421(7) . ?
C10 C15 1.406(6) . ?
C11 C12 1.383(8) . ?
C12 H12 0.9500 . ?
C12 C13 1.375(8) . ?
C13 H13 0.9500 . ?
C13 C14 1.374(10) . ?
C14 H14 0.9500 . ?
C14 C15 1.382(9) . ?
C15 H15 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.365(7) . ?
C18 C23 1.399(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.411(7) . ?
C20 H20 0.9500 . ?
C20 C21 1.394(8) . ?
C21 C22 1.365(8) . ?
C21 C24 1.527(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.388(7) . ?
C23 H23 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?

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 O2 120.5(2) . . ?
O1 S1 N2 105.72(19) . . ?
O1 S1 C18 109.3(2) . . ?
O2 S1 N2 105.8(2) . . ?
O2 S1 C18 108.9(2) . . ?
N2 S1 C18 105.45(19) . . ?
C5 N1 C17 118.3(4) . . ?
C9 N1 C5 121.3(3) . . ?
C9 N1 C17 120.4(4) . . ?
C8 N2 S1 123.5(3) . . ?
C8 N2 C11 108.9(3) . . ?
C11 N2 S1 127.5(3) . . ?
C2 C1 H1 119.6 . . ?
C2 C1 C6 120.7(5) . . ?
C6 C1 H1 119.6 . . ?
C1 C2 H2 120.2 . . ?
C1 C2 C3 119.7(5) . . ?
C3 C2 H2 120.2 . . ?
C2 C3 C16 120.0(6) . . ?
C4 C3 C2 120.5(5) . . ?
C4 C3 C16 119.5(5) . . ?
C3 C4 H4 119.6 . . ?
C3 C4 C5 120.9(4) . . ?
C5 C4 H4 119.6 . . ?
N1 C5 C6 118.6(4) . . ?
C4 C5 N1 121.7(4) . . ?
C4 C5 C6 119.7(5) . . ?
C1 C6 C5 118.5(4) . . ?
C7 C6 C1 120.9(4) . . ?
C7 C6 C5 120.5(4) . . ?
C6 C7 H7 120.7 . . ?
C8 C7 C6 118.5(4) . . ?
C8 C7 H7 120.7 . . ?
N2 C8 C9 107.2(4) . . ?
C7 C8 N2 131.5(4) . . ?
C7 C8 C9 121.3(4) . . ?
N1 C9 C8 119.7(4) . . ?
N1 C9 C10 131.6(4) . . ?
C10 C9 C8 108.7(4) . . ?
C9 C10 C11 107.1(4) . . ?
C15 C10 C9 135.6(5) . . ?
C15 C10 C11 117.3(5) . . ?
C10 C11 N2 108.0(4) . . ?
C12 C11 N2 128.6(5) . . ?
C12 C11 C10 123.4(4) . . ?
C11 C12 H12 121.9 . . ?
C13 C12 C11 116.3(6) . . ?
C13 C12 H12 121.9 . . ?
C12 C13 H13 118.5 . . ?
C12 C13 C14 123.0(6) . . ?
C14 C13 H13 118.5 . . ?
C13 C14 H14 119.7 . . ?
C13 C14 C15 120.6(5) . . ?
C15 C14 H14 119.7 . . ?
C10 C15 H15 120.3 . . ?
C14 C15 C10 119.4(5) . . ?
C14 C15 H15 120.3 . . ?
C3 C16 H16A 109.5 . . ?
C3 C16 H16B 109.5 . . ?
C3 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N1 C17 H17A 109.5 . . ?
N1 C17 H17B 109.5 . . ?
N1 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 S1 119.6(4) . . ?
C19 C18 C23 122.8(4) . . ?
C23 C18 S1 117.6(4) . . ?
C18 C19 H19 121.2 . . ?
C18 C19 C20 117.6(5) . . ?
C20 C19 H19 121.2 . . ?
C19 C20 H20 119.8 . . ?
C21 C20 C19 120.4(5) . . ?
C21 C20 H20 119.8 . . ?
C20 C21 C24 118.0(6) . . ?
C22 C21 C20 120.2(5) . . ?
C22 C21 C24 121.8(5) . . ?
C21 C22 H22 119.6 . . ?
C21 C22 C23 120.8(5) . . ?
C23 C22 H22 119.6 . . ?
C18 C23 H23 120.9 . . ?
C22 C23 C18 118.2(5) . . ?
C22 C23 H23 120.9 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 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
S1 N2 C8 C7 -3.8(6) . . . . ?
S1 N2 C8 C9 175.8(3) . . . . ?
S1 N2 C11 C10 -174.6(3) . . . . ?
S1 N2 C11 C12 4.9(7) . . . . ?
S1 C18 C19 C20 -177.0(3) . . . . ?
S1 C18 C23 C22 176.2(4) . . . . ?
O1 S1 N2 C8 -36.2(4) . . . . ?
O1 S1 N2 C11 140.1(4) . . . . ?
O1 S1 C18 C19 13.1(4) . . . . ?
O1 S1 C18 C23 -164.7(3) . . . . ?
O2 S1 N2 C8 -165.1(3) . . . . ?
O2 S1 N2 C11 11.3(4) . . . . ?
O2 S1 C18 C19 146.7(3) . . . . ?
O2 S1 C18 C23 -31.2(4) . . . . ?
N1 C5 C6 C1 179.8(4) . . . . ?
N1 C5 C6 C7 -0.2(5) . . . . ?
N1 C9 C10 C11 -178.0(4) . . . . ?
N1 C9 C10 C15 2.3(8) . . . . ?
N2 S1 C18 C19 -100.1(4) . . . . ?
N2 S1 C18 C23 82.0(4) . . . . ?
N2 C8 C9 N1 179.4(3) . . . . ?
N2 C8 C9 C10 -0.3(4) . . . . ?
N2 C11 C12 C13 -176.9(5) . . . . ?
C1 C2 C3 C4 0.3(7) . . . . ?
C1 C2 C3 C16 -179.3(5) . . . . ?
C1 C6 C7 C8 -179.4(4) . . . . ?
C2 C1 C6 C5 -1.6(6) . . . . ?
C2 C1 C6 C7 178.4(4) . . . . ?
C2 C3 C4 C5 -1.6(7) . . . . ?
C3 C4 C5 N1 -178.2(4) . . . . ?
C3 C4 C5 C6 1.2(6) . . . . ?
C4 C5 C6 C1 0.4(6) . . . . ?
C4 C5 C6 C7 -179.7(4) . . . . ?
C5 N1 C9 C8 1.4(5) . . . . ?
C5 N1 C9 C10 -179.0(4) . . . . ?
C5 C6 C7 C8 0.6(5) . . . . ?
C6 C1 C2 C3 1.4(7) . . . . ?
C6 C7 C8 N2 179.5(4) . . . . ?
C6 C7 C8 C9 -0.1(5) . . . . ?
C7 C8 C9 N1 -1.0(5) . . . . ?
C7 C8 C9 C10 179.3(4) . . . . ?
C8 N2 C11 C10 2.2(4) . . . . ?
C8 N2 C11 C12 -178.3(5) . . . . ?
C8 C9 C10 C11 1.7(4) . . . . ?
C8 C9 C10 C15 -178.1(5) . . . . ?
C9 N1 C5 C4 178.6(4) . . . . ?
C9 N1 C5 C6 -0.8(5) . . . . ?
C9 C10 C11 N2 -2.4(4) . . . . ?
C9 C10 C11 C12 178.1(4) . . . . ?
C9 C10 C15 C14 179.3(5) . . . . ?
C10 C11 C12 C13 2.5(8) . . . . ?
C11 N2 C8 C7 179.2(4) . . . . ?
C11 N2 C8 C9 -1.2(4) . . . . ?
C11 C10 C15 C14 -0.5(7) . . . . ?
C11 C12 C13 C14 -0.5(9) . . . . ?
C12 C13 C14 C15 -2.0(10) . . . . ?
C13 C14 C15 C10 2.4(9) . . . . ?
C15 C10 C11 N2 177.4(4) . . . . ?
C15 C10 C11 C12 -2.1(7) . . . . ?
C16 C3 C4 C5 178.0(5) . . . . ?
C17 N1 C5 C4 -2.1(6) . . . . ?
C17 N1 C5 C6 178.5(4) . . . . ?
C17 N1 C9 C8 -177.9(3) . . . . ?
C17 N1 C9 C10 1.7(6) . . . . ?
C18 S1 N2 C8 79.5(4) . . . . ?
C18 S1 N2 C11 -104.1(4) . . . . ?
C18 C19 C20 C21 0.0(7) . . . . ?
C19 C18 C23 C22 -1.6(7) . . . . ?
C19 C20 C21 C22 0.2(8) . . . . ?
C19 C20 C21 C24 179.1(5) . . . . ?
C20 C21 C22 C23 -1.1(8) . . . . ?
C21 C22 C23 C18 1.8(8) . . . . ?
C23 C18 C19 C20 0.7(6) . . . . ?
C24 C21 C22 C23 -180.0(6) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.377 -0.040 -0.029 1926.7 712.7 ?
2 0.000 0.250 0.125 39.4 35.8 ?
3 0.000 0.750 0.875 39.4 35.8 ?
4 0.500 0.250 0.375 39.4 35.8 ?
5 0.500 0.750 0.625 39.4 35.8 ?

_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.291
_oxdiff_exptl_absorpt_empirical_full_min 0.856
