# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

####################################################################### 
# 
# 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_20210480
_database_code_depnum_ccdc_archive 'CCDC 2078508'
loop_
_audit_author_name
_audit_author_address
syc
;zzu
China
;
_audit_update_record             
;
2021-04-19 deposited with the CCDC.	2021-08-10 downloaded from the CCDC.
;
_audit_creation_date             2021-04-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H16 N2 O3 S'
_chemical_formula_sum            'C22 H16 N2 O3 S'
_chemical_formula_weight         388.43
_chemical_melting_point          ?
_chemical_oxdiff_formula         C30H3O5N2
_chemical_oxdiff_usercomment     r
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'
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/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                   8.8921(4)
_cell_length_b                   14.4512(7)
_cell_length_c                   14.9303(6)
_cell_angle_alpha                90
_cell_angle_beta                 105.182(4)
_cell_angle_gamma                90
_cell_volume                     1851.62(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2671
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.6510
_cell_measurement_theta_min      4.3260
_shelx_estimated_absorpt_T_max   0.842
_shelx_estimated_absorpt_T_min   0.777
_exptl_absorpt_coefficient_mu    1.775
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92021
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
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    1.393
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.15
_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  0.0249
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7015
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.010
_diffrn_reflns_theta_max         67.010
_diffrn_reflns_theta_min         4.333
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2312
_diffrn_detector_type            Eos
_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    -58.00  36.00   1.00    2.00    --  -33.50   0.00   0.00   94
  2  ω    -17.00  34.00   1.00    2.00    --  -33.50  57.00   0.00   51
  3  ω     85.00 110.00   1.00    2.00    --   36.47 178.00 150.00   25
  4  ω     36.00  98.00   1.00    2.00    --   36.47  37.00 150.00   62
  5  ω     66.00 110.00   1.00    2.00    --   36.47 178.00-150.00   44
  6  ω     23.00 104.00   1.00    2.00    --   36.47  57.00  60.00   81
  7  ω     63.00 118.00   1.00    4.50    --  108.00 -61.00 -90.00   55
  8  ω     51.00  90.00   1.00    4.50    --  108.00 -94.00  30.00   39
  9  ω     44.00 110.00   1.00    4.50    --  108.00-111.00-180.00   66
 10  ω     50.00  76.00   1.00    4.50    --  108.00 -94.00-120.00   26
 11  ω     79.00 134.00   1.00    4.50    --  108.00  77.00 120.00   55
 12  ω     80.00 170.00   1.00    4.50    --  108.00  15.00  30.00   90
 13  ω     88.00 175.00   1.00    4.50    --  108.00  45.00 -90.00   87
 14  ω     63.00 102.00   1.00    4.50    --  108.00 -94.00  60.00   39
 15  ω     42.00 124.00   1.00    4.50    --  108.00 -30.00 -30.00   82
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0190866000
_diffrn_orient_matrix_UB_12      0.0398218000
_diffrn_orient_matrix_UB_13      0.0981083000
_diffrn_orient_matrix_UB_21      -0.0550060000
_diffrn_orient_matrix_UB_22      0.0953825000
_diffrn_orient_matrix_UB_23      -0.0423564000
_diffrn_orient_matrix_UB_31      -0.1698216000
_diffrn_orient_matrix_UB_32      -0.0264614000
_diffrn_orient_matrix_UB_33      -0.0049832000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2743
_reflns_number_total             3301
_reflns_odcompleteness_completeness 99.94
_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 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.346
_refine_diff_density_min         -0.288
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         3301
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0486
_refine_ls_restrained_S_all      1.035
_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)+(0.0843P)²+0.2823P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1342
_refine_ls_wR_factor_ref         0.1457
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 N1-H1
 0.87 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C8(H8), C9(H9), C10(H10), C13(H13), C14(H14),
 C15(H15), C16(H16), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22)
;
_atom_sites_solution_hydrogens   mixed
_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
S1 S 0.17382(6) 0.65455(4) 0.39771(4) 0.0471(2) Uani 1 1 d . . . . .
O1 O 0.1290(2) 0.74437(12) 0.35735(13) 0.0571(4) Uani 1 1 d . . . . .
O2 O 0.1451(2) 0.63686(16) 0.48666(13) 0.0672(5) Uani 1 1 d . . . . .
O3 O 0.3717(2) 0.60231(16) 0.12615(17) 0.0798(6) Uani 1 1 d . . . . .
N1 N 0.2272(2) 0.68753(14) 0.20023(14) 0.0459(4) Uani 1 1 d D . . . .
H1 H 0.224(3) 0.7353(14) 0.2319(15) 0.042(6) Uiso 1 1 d D . . . .
N2 N 0.4571(2) 0.81248(15) 0.24948(16) 0.0556(5) Uani 1 1 d . . . . .
C1 C 0.0704(2) 0.56835(15) 0.31978(16) 0.0434(5) Uani 1 1 d . . . . .
C2 C 0.0135(3) 0.49810(18) 0.36357(18) 0.0552(6) Uani 1 1 d . . . . .
H2 H 0.0503 0.4917 0.4276 0.066 Uiso 1 1 calc R . . . .
C3 C -0.0982(3) 0.43616(18) 0.3142(2) 0.0630(7) Uani 1 1 d . . . . .
H3 H -0.1317 0.3873 0.3446 0.076 Uiso 1 1 calc R . . . .
C4 C -0.1574(3) 0.44759(17) 0.2218(2) 0.0579(6) Uani 1 1 d . . . . .
H4 H -0.2374 0.4090 0.1899 0.069 Uiso 1 1 calc R . . . .
C5 C -0.1002(2) 0.51709(16) 0.17240(17) 0.0495(5) Uani 1 1 d . . . . .
C6 C 0.0233(2) 0.57747(15) 0.22053(15) 0.0420(5) Uani 1 1 d . . . . .
C7 C 0.0865(3) 0.63771(16) 0.16401(16) 0.0457(5) Uani 1 1 d . . . . .
C8 C 0.0202(3) 0.6439(2) 0.07060(18) 0.0617(7) Uani 1 1 d . . . . .
H8 H 0.0597 0.6861 0.0356 0.074 Uiso 1 1 calc R . . . .
C9 C -0.1069(3) 0.5874(2) 0.0264(2) 0.0695(8) Uani 1 1 d . . . . .
H9 H -0.1514 0.5932 -0.0370 0.083 Uiso 1 1 calc R . . . .
C10 C -0.1638(3) 0.5251(2) 0.0760(2) 0.0635(7) Uani 1 1 d . . . . .
H10 H -0.2460 0.4870 0.0462 0.076 Uiso 1 1 calc R . . . .
C11 C 0.3577(3) 0.66864(17) 0.17381(18) 0.0510(6) Uani 1 1 d . . . . .
C12 C 0.4892(3) 0.73540(17) 0.20951(17) 0.0491(5) Uani 1 1 d . . . . .
C13 C 0.6351(3) 0.7152(2) 0.1988(2) 0.0658(7) Uani 1 1 d . . . . .
H13 H 0.6531 0.6599 0.1714 0.079 Uiso 1 1 calc R . . . .
C14 C 0.7532(3) 0.7779(3) 0.2294(2) 0.0749(8) Uani 1 1 d . . . . .
H14 H 0.8525 0.7662 0.2226 0.090 Uiso 1 1 calc R . . . .
C15 C 0.7220(3) 0.8580(2) 0.2702(2) 0.0722(8) Uani 1 1 d . . . . .
H15 H 0.7997 0.9018 0.2917 0.087 Uiso 1 1 calc R . . . .
C16 C 0.5739(3) 0.8725(2) 0.2790(2) 0.0676(7) Uani 1 1 d . . . . .
H16 H 0.5538 0.9269 0.3069 0.081 Uiso 1 1 calc R . . . .
C17 C 0.3764(3) 0.63939(18) 0.41152(16) 0.0496(5) Uani 1 1 d . . . . .
C18 C 0.4356(3) 0.5578(2) 0.3867(2) 0.0645(7) Uani 1 1 d . . . . .
H18 H 0.3696 0.5093 0.3610 0.077 Uiso 1 1 calc R . . . .
C19 C 0.5949(4) 0.5498(3) 0.4009(2) 0.0815(9) Uani 1 1 d . . . . .
H19 H 0.6365 0.4957 0.3838 0.098 Uiso 1 1 calc R . . . .
C20 C 0.6919(3) 0.6205(3) 0.4398(2) 0.0814(10) Uani 1 1 d . . . . .
H20 H 0.7989 0.6147 0.4483 0.098 Uiso 1 1 calc R . . . .
C21 C 0.6314(4) 0.7001(3) 0.4663(3) 0.0868(11) Uani 1 1 d . . . . .
H21 H 0.6984 0.7474 0.4942 0.104 Uiso 1 1 calc R . . . .
C22 C 0.4719(4) 0.7112(2) 0.4523(2) 0.0709(8) Uani 1 1 d . . . . .
H22 H 0.4308 0.7654 0.4699 0.085 Uiso 1 1 calc R . . . .


_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 1.4426(18) . ?
S1 O2 1.4393(19) . ?
S1 C1 1.786(2) . ?
S1 C17 1.772(2) . ?
O3 C11 1.219(3) . ?
N1 H1 0.840(16) . ?
N1 C7 1.422(3) . ?
N1 C11 1.348(3) . ?
N2 C12 1.329(3) . ?
N2 C16 1.335(3) . ?
C1 C2 1.373(3) . ?
C1 C6 1.437(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.396(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.352(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.417(4) . ?
C5 C6 1.439(3) . ?
C5 C10 1.407(4) . ?
C6 C7 1.426(3) . ?
C7 C8 1.367(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.410(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.345(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.502(3) . ?
C12 C13 1.379(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.372(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.370(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.373(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.381(4) . ?
C17 C22 1.378(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.381(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.365(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.371(6) . ?
C21 H21 0.9300 . ?
C21 C22 1.388(5) . ?
C22 H22 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
O1 S1 C1 108.46(11) . . ?
O1 S1 C17 108.72(11) . . ?
O2 S1 O1 116.67(12) . . ?
O2 S1 C1 106.96(12) . . ?
O2 S1 C17 106.92(12) . . ?
C17 S1 C1 108.90(11) . . ?
C7 N1 H1 118.3(17) . . ?
C11 N1 H1 119.2(17) . . ?
C11 N1 C7 121.7(2) . . ?
C12 N2 C16 116.9(2) . . ?
C2 C1 S1 113.35(18) . . ?
C2 C1 C6 121.0(2) . . ?
C6 C1 S1 124.68(17) . . ?
C1 C2 H2 119.3 . . ?
C1 C2 C3 121.5(2) . . ?
C3 C2 H2 119.3 . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.6(2) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4 119.3 . . ?
C3 C4 C5 121.4(2) . . ?
C5 C4 H4 119.3 . . ?
C4 C5 C6 120.1(2) . . ?
C10 C5 C4 119.2(2) . . ?
C10 C5 C6 120.7(2) . . ?
C1 C6 C5 115.9(2) . . ?
C7 C6 C1 127.8(2) . . ?
C7 C6 C5 116.2(2) . . ?
N1 C7 C6 121.8(2) . . ?
C8 C7 N1 117.2(2) . . ?
C8 C7 C6 120.8(2) . . ?
C7 C8 H8 119.4 . . ?
C7 C8 C9 121.2(3) . . ?
C9 C8 H8 119.4 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.1(3) . . ?
C10 C9 H9 120.0 . . ?
C5 C10 H10 119.7 . . ?
C9 C10 C5 120.6(2) . . ?
C9 C10 H10 119.7 . . ?
O3 C11 N1 123.9(2) . . ?
O3 C11 C12 121.5(2) . . ?
N1 C11 C12 114.6(2) . . ?
N2 C12 C11 117.3(2) . . ?
N2 C12 C13 123.3(2) . . ?
C13 C12 C11 119.4(2) . . ?
C12 C13 H13 120.6 . . ?
C14 C13 C12 118.9(3) . . ?
C14 C13 H13 120.6 . . ?
C13 C14 H14 120.7 . . ?
C15 C14 C13 118.7(3) . . ?
C15 C14 H14 120.7 . . ?
C14 C15 H15 120.6 . . ?
C14 C15 C16 118.8(3) . . ?
C16 C15 H15 120.6 . . ?
N2 C16 C15 123.5(3) . . ?
N2 C16 H16 118.2 . . ?
C15 C16 H16 118.2 . . ?
C18 C17 S1 121.4(2) . . ?
C22 C17 S1 116.6(2) . . ?
C22 C17 C18 121.9(3) . . ?
C17 C18 H18 120.7 . . ?
C17 C18 C19 118.5(3) . . ?
C19 C18 H18 120.7 . . ?
C18 C19 H19 119.6 . . ?
C20 C19 C18 120.8(3) . . ?
C20 C19 H19 119.6 . . ?
C19 C20 H20 120.1 . . ?
C19 C20 C21 119.9(3) . . ?
C21 C20 H20 120.1 . . ?
C20 C21 H21 119.4 . . ?
C20 C21 C22 121.1(3) . . ?
C22 C21 H21 119.4 . . ?
C17 C22 C21 117.8(3) . . ?
C17 C22 H22 121.1 . . ?
C21 C22 H22 121.1 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 O1 0.840(16) 2.25(2) 2.831(3) 126(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
S1 C1 C2 C3 165.5(2) . . . . ?
S1 C1 C6 C5 -159.97(16) . . . . ?
S1 C1 C6 C7 21.5(3) . . . . ?
S1 C17 C18 C19 -178.8(2) . . . . ?
S1 C17 C22 C21 178.2(3) . . . . ?
O1 S1 C1 C2 -137.55(17) . . . . ?
O1 S1 C1 C6 31.2(2) . . . . ?
O1 S1 C17 C18 -135.1(2) . . . . ?
O1 S1 C17 C22 48.0(2) . . . . ?
O2 S1 C1 C2 -10.9(2) . . . . ?
O2 S1 C1 C6 157.78(19) . . . . ?
O2 S1 C17 C18 98.2(2) . . . . ?
O2 S1 C17 C22 -78.7(2) . . . . ?
O3 C11 C12 N2 170.7(3) . . . . ?
O3 C11 C12 C13 -8.7(4) . . . . ?
N1 C7 C8 C9 171.3(3) . . . . ?
N1 C11 C12 N2 -10.5(3) . . . . ?
N1 C11 C12 C13 170.2(2) . . . . ?
N2 C12 C13 C14 -1.1(4) . . . . ?
C1 S1 C17 C18 -17.1(2) . . . . ?
C1 S1 C17 C22 166.0(2) . . . . ?
C1 C2 C3 C4 -3.0(4) . . . . ?
C1 C6 C7 N1 10.9(3) . . . . ?
C1 C6 C7 C8 -174.5(2) . . . . ?
C2 C1 C6 C5 7.9(3) . . . . ?
C2 C1 C6 C7 -170.6(2) . . . . ?
C2 C3 C4 C5 4.8(4) . . . . ?
C3 C4 C5 C6 -0.1(4) . . . . ?
C3 C4 C5 C10 178.9(2) . . . . ?
C4 C5 C6 C1 -6.1(3) . . . . ?
C4 C5 C6 C7 172.6(2) . . . . ?
C4 C5 C10 C9 -176.8(3) . . . . ?
C5 C6 C7 N1 -167.6(2) . . . . ?
C5 C6 C7 C8 7.0(3) . . . . ?
C6 C1 C2 C3 -3.6(3) . . . . ?
C6 C5 C10 C9 2.2(4) . . . . ?
C6 C7 C8 C9 -3.6(4) . . . . ?
C7 N1 C11 O3 -8.5(4) . . . . ?
C7 N1 C11 C12 172.7(2) . . . . ?
C7 C8 C9 C10 -0.9(5) . . . . ?
C8 C9 C10 C5 1.6(5) . . . . ?
C10 C5 C6 C1 174.9(2) . . . . ?
C10 C5 C6 C7 -6.3(3) . . . . ?
C11 N1 C7 C6 112.4(3) . . . . ?
C11 N1 C7 C8 -62.4(3) . . . . ?
C11 C12 C13 C14 178.2(3) . . . . ?
C12 N2 C16 C15 -0.3(4) . . . . ?
C12 C13 C14 C15 0.6(5) . . . . ?
C13 C14 C15 C16 0.0(5) . . . . ?
C14 C15 C16 N2 -0.2(5) . . . . ?
C16 N2 C12 C11 -178.4(2) . . . . ?
C16 N2 C12 C13 0.9(4) . . . . ?
C17 S1 C1 C2 104.29(18) . . . . ?
C17 S1 C1 C6 -87.0(2) . . . . ?
C17 C18 C19 C20 0.9(5) . . . . ?
C18 C17 C22 C21 1.3(4) . . . . ?
C18 C19 C20 C21 0.9(5) . . . . ?
C19 C20 C21 C22 -1.6(6) . . . . ?
C20 C21 C22 C17 0.5(5) . . . . ?
C22 C17 C18 C19 -2.0(4) . . . . ?

_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 0.916
