# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 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_exp_2092
_database_code_depnum_ccdc_archive 'CCDC 2114293'
loop_
_audit_author_name
_audit_author_address
'LiangNeng Wang'
;Central China Normal University
China
;
_audit_update_record             
;
2021-10-07 deposited with the CCDC.	2021-11-22 downloaded from the CCDC.
;
_audit_creation_date             2019-12-31
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H25 N3 O3 S'
_chemical_formula_sum            'C24 H25 N3 O3 S'
_chemical_formula_weight         435.53
_chemical_absolute_configuration ad
_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'
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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   8.45794(11)
_cell_length_b                   11.87783(15)
_cell_length_c                   22.4725(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2257.63(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13003
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      73.5450
_cell_measurement_theta_min      1.9450
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.519
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54135
_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    1.281
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.14
_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  0.0462
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            16823
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.613
_diffrn_reflns_theta_min         3.934
_diffrn_ambient_temperature      293(2)
_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 0.989
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -66.00  33.00   1.00    1.00    --  -40.98  38.00-180.00   99
  2  ω   -117.00  -8.00   1.00    1.00    --  -40.98 -77.00-150.00  109
  3  ω      2.00  82.00   1.00    1.00    --   40.98-100.00  90.00   80
  4  ω     81.00 178.00   1.00    1.03    --  106.95  45.00 150.00   97
  5  ω     34.00 133.00   1.00    1.03    --  106.95 -45.00 150.00   99
  6  ω     81.00 178.00   1.00    1.03    --  106.95  45.00 -60.00   97
  7  ω     25.00 109.00   1.00    1.03    --  106.95 -95.00   0.00   84
  8  ω     35.00 136.00   1.00    1.03    --  106.95 -61.00   0.00  101
  9  ω   -113.00 -71.00   1.00    1.00    --  -40.98 -57.00  60.00   42
 10  ω    151.00 177.00   1.00    1.03    --  106.95 112.00-150.00   26
 11  ω    115.00 140.00   1.00    1.03    --  106.95  45.00-150.00   25
 12  ω   -113.00 -13.00   1.00    1.00    --  -41.23 -57.00  90.00  100
 13  ω   -113.00 -13.00   1.00    1.00    --  -41.23 -57.00 -60.00  100
 14  ω     25.00  99.00   1.00    1.00    --   41.23-127.00 -30.00   74
 15  ω     31.00 116.00   1.00    1.03    --  106.95-112.00-150.00   85
 16  ω     79.00 168.00   1.00    1.03    --  106.95  30.00-120.00   89
;
_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      -0.0349166000
_diffrn_orient_matrix_UB_12      -0.1115239000
_diffrn_orient_matrix_UB_13      -0.0324478000
_diffrn_orient_matrix_UB_21      -0.0167108000
_diffrn_orient_matrix_UB_22      -0.0602666000
_diffrn_orient_matrix_UB_23      0.0603818000
_diffrn_orient_matrix_UB_31      -0.1779532000
_diffrn_orient_matrix_UB_32      0.0275460000
_diffrn_orient_matrix_UB_33      0.0006883000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.741
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.976
_reflns_number_gt                4371
_reflns_number_total             4484
_reflns_odcompleteness_completeness 99.96
_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 1.171.38.43f (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 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.209
_refine_diff_density_min         -0.329
_refine_diff_density_rms         0.050
_refine_ls_abs_structure_details 
;
 Flack x determined using 1802 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.036(8)
_refine_ls_extinction_coef       0.154(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         4484
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0358
_refine_ls_restrained_S_all      1.064
_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)+(0.0648P)²+0.1011P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0949
_refine_ls_wR_factor_ref         0.0964
_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 Ternary CH refined with riding coordinates:
 C5(H5), C7(H7)
2.b Aromatic/amide H refined with riding coordinates:
 C21(H21), C10(H10), C11(H11), C12(H12), C17(H17), C20(H20), C13(H13),
 C14(H14), C18(H18), C2(H2)
2.c Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C24(H24A,H24B,H24C), C23(H23A,H23B,H23C)
;
_atom_sites_solution_hydrogens   mixed
_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
S1 S 0.87913(6) 0.42307(5) 0.62838(2) 0.0466(2) Uani 1 1 d . . . . .
O3 O 0.9713(2) 0.46204(16) 0.57931(9) 0.0612(5) Uani 1 1 d . . . . .
O1 O 0.4119(3) 0.40892(17) 0.77111(8) 0.0695(6) Uani 1 1 d . . . . .
O2 O 0.94977(19) 0.41663(17) 0.68593(8) 0.0598(5) Uani 1 1 d . . . . .
N3 N 0.7242(2) 0.50855(15) 0.63608(8) 0.0424(4) Uani 1 1 d . . . . .
N2 N 0.2823(2) 0.28613(15) 0.71134(8) 0.0455(4) Uani 1 1 d . . . . .
N1 N 0.2742(3) 0.23543(17) 0.65608(9) 0.0520(5) Uani 1 1 d . . . . .
C6 C 0.6217(3) 0.48270(19) 0.68728(10) 0.0440(5) Uani 1 1 d . . . . .
C9 C 0.6436(3) 0.55303(17) 0.58481(9) 0.0437(5) Uani 1 1 d . . . . .
C5 C 0.4763(2) 0.41758(19) 0.66766(9) 0.0426(4) Uani 1 1 d . . . . .
H5 H 0.510945 0.353357 0.643591 0.051 Uiso 1 1 calc R U . . .
C21 C 0.7626(3) 0.2168(2) 0.65603(10) 0.0509(5) Uani 1 1 d . . . . .
H21 H 0.789361 0.233856 0.695137 0.061 Uiso 1 1 calc R U . . .
C10 C 0.7289(3) 0.61035(19) 0.54098(11) 0.0533(6) Uani 1 1 d . . . . .
H10 H 0.837637 0.619122 0.544965 0.064 Uiso 1 1 calc R U . . .
C1 C 0.1831(3) 0.2334(2) 0.75199(10) 0.0492(5) Uani 1 1 d . . . . .
C11 C 0.6529(4) 0.6539(2) 0.49198(12) 0.0645(7) Uani 1 1 d . . . . .
H11 H 0.710786 0.691536 0.462963 0.077 Uiso 1 1 calc R U . . .
C7 C 0.3748(2) 0.49516(19) 0.62820(10) 0.0463(5) Uani 1 1 d . . . . .
H7 H 0.294469 0.448534 0.608673 0.056 Uiso 1 1 calc R U . . .
C16 C 0.7995(3) 0.29081(19) 0.61063(9) 0.0444(5) Uani 1 1 d . . . . .
C12 C 0.4916(4) 0.6420(3) 0.48559(12) 0.0675(8) Uani 1 1 d . . . . .
H12 H 0.441120 0.668970 0.451707 0.081 Uiso 1 1 calc R U . . .
C17 C 0.7623(3) 0.2652(2) 0.55240(10) 0.0541(6) Uani 1 1 d . . . . .
H17 H 0.788835 0.314460 0.521831 0.065 Uiso 1 1 calc R U . . .
C8 C 0.4790(3) 0.54526(18) 0.58017(10) 0.0448(5) Uani 1 1 d . . . . .
C4 C 0.3895(3) 0.37314(19) 0.72131(10) 0.0468(5) Uani 1 1 d . . . . .
C22 C 0.5609(4) -0.0186(3) 0.57197(16) 0.0744(8) Uani 1 1 d . . . . .
H22A H 0.634451 -0.080024 0.574158 0.112 Uiso 1 1 calc R U . . .
H22B H 0.515823 -0.015519 0.532798 0.112 Uiso 1 1 calc R U . . .
H22C H 0.478383 -0.029579 0.600714 0.112 Uiso 1 1 calc R U . . .
C20 C 0.6859(3) 0.1176(2) 0.64290(11) 0.0565(6) Uani 1 1 d . . . . .
H20 H 0.660732 0.068148 0.673551 0.068 Uiso 1 1 calc R U . . .
C13 C 0.4060(3) 0.5899(2) 0.52989(11) 0.0587(6) Uani 1 1 d . . . . .
H13 H 0.296787 0.584371 0.526109 0.070 Uiso 1 1 calc R U . . .
C24 C 0.1592(4) 0.2711(3) 0.81436(11) 0.0687(8) Uani 1 1 d . . . . .
H24A H 0.257336 0.266145 0.835644 0.103 Uiso 1 1 calc R U . . .
H24B H 0.081831 0.223954 0.833216 0.103 Uiso 1 1 calc R U . . .
H24C H 0.122850 0.347721 0.814543 0.103 Uiso 1 1 calc R U . . .
C19 C 0.6455(3) 0.0898(2) 0.58484(11) 0.0539(5) Uani 1 1 d . . . . .
C14 C 0.2898(3) 0.5842(2) 0.66430(13) 0.0592(6) Uani 1 1 d . . . . .
H14 H 0.208690 0.559399 0.688954 0.071 Uiso 1 1 calc R U . . .
C3 C 0.1734(3) 0.1527(2) 0.66303(13) 0.0556(6) Uani 1 1 d . . . . .
C15 C 0.3189(4) 0.6930(3) 0.66440(16) 0.0711(8) Uani 1 1 d . . . . .
C18 C 0.6848(4) 0.1648(2) 0.54003(11) 0.0599(6) Uani 1 1 d . . . . .
H18 H 0.658754 0.147572 0.500865 0.072 Uiso 1 1 calc R U . . .
C2 C 0.1153(3) 0.1482(2) 0.72185(12) 0.0556(6) Uani 1 1 d . . . . .
H2 H 0.043564 0.096177 0.736947 0.067 Uiso 1 1 calc R U . . .
C23 C 0.1327(4) 0.0767(3) 0.61204(16) 0.0808(9) Uani 1 1 d . . . . .
H23A H 0.021770 0.082673 0.603505 0.121 Uiso 1 1 calc R U . . .
H23B H 0.157740 0.000369 0.622351 0.121 Uiso 1 1 calc R U . . .
H23C H 0.192402 0.098537 0.577585 0.121 Uiso 1 1 calc R U . . .
H6A H 0.685(3) 0.447(2) 0.7142(11) 0.048(7) Uiso 1 1 d . . . . .
H6B H 0.596(3) 0.550(3) 0.7070(12) 0.054(7) Uiso 1 1 d . . . . .
H15A H 0.399(5) 0.723(3) 0.6384(14) 0.074(10) Uiso 1 1 d . . . . .
H15B H 0.264(5) 0.742(4) 0.6866(16) 0.097(12) Uiso 1 1 d . . . . .


_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 O3 1.4279(19) . ?
S1 O2 1.4266(18) . ?
S1 N3 1.6670(19) . ?
S1 C16 1.755(2) . ?
O1 C4 1.212(3) . ?
N3 C6 1.473(3) . ?
N3 C9 1.439(3) . ?
N2 N1 1.382(3) . ?
N2 C1 1.389(3) . ?
N2 C4 1.393(3) . ?
N1 C3 1.310(3) . ?
C6 C5 1.518(3) . ?
C6 H6A 0.91(3) . ?
C6 H6B 0.94(3) . ?
C9 C10 1.398(3) . ?
C9 C8 1.400(3) . ?
C5 H5 0.9800 . ?
C5 C7 1.540(3) . ?
C5 C4 1.507(3) . ?
C21 H21 0.9300 . ?
C21 C16 1.382(3) . ?
C21 C20 1.377(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.376(4) . ?
C1 C24 1.485(3) . ?
C1 C2 1.347(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.379(5) . ?
C7 H7 0.9800 . ?
C7 C8 1.515(3) . ?
C7 C14 1.514(3) . ?
C16 C17 1.380(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.378(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.389(4) . ?
C8 C13 1.392(3) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C22 C19 1.501(4) . ?
C20 H20 0.9300 . ?
C20 C19 1.388(3) . ?
C13 H13 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C19 C18 1.385(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.315(4) . ?
C3 C2 1.411(4) . ?
C3 C23 1.499(4) . ?
C15 H15A 0.96(4) . ?
C15 H15B 0.90(4) . ?
C18 H18 0.9300 . ?
C2 H2 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 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
O3 S1 N3 108.19(10) . . ?
O3 S1 C16 108.92(11) . . ?
O2 S1 O3 119.26(11) . . ?
O2 S1 N3 105.54(10) . . ?
O2 S1 C16 108.59(11) . . ?
N3 S1 C16 105.48(10) . . ?
C6 N3 S1 114.64(14) . . ?
C9 N3 S1 120.84(14) . . ?
C9 N3 C6 115.06(17) . . ?
N1 N2 C1 111.39(19) . . ?
N1 N2 C4 120.02(18) . . ?
C1 N2 C4 128.42(19) . . ?
C3 N1 N2 104.6(2) . . ?
N3 C6 C5 110.85(17) . . ?
N3 C6 H6A 105.6(16) . . ?
N3 C6 H6B 108.9(17) . . ?
C5 C6 H6A 115.8(17) . . ?
C5 C6 H6B 112.8(18) . . ?
H6A C6 H6B 102(2) . . ?
C10 C9 N3 119.9(2) . . ?
C10 C9 C8 119.5(2) . . ?
C8 C9 N3 120.42(19) . . ?
C6 C5 H5 108.3 . . ?
C6 C5 C7 108.29(18) . . ?
C7 C5 H5 108.3 . . ?
C4 C5 C6 109.91(18) . . ?
C4 C5 H5 108.3 . . ?
C4 C5 C7 113.49(18) . . ?
C16 C21 H21 120.2 . . ?
C20 C21 H21 120.2 . . ?
C20 C21 C16 119.5(2) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 C9 120.4(3) . . ?
C11 C10 H10 119.8 . . ?
N2 C1 C24 124.5(2) . . ?
C2 C1 N2 105.4(2) . . ?
C2 C1 C24 130.0(2) . . ?
C10 C11 H11 119.8 . . ?
C10 C11 C12 120.5(3) . . ?
C12 C11 H11 119.8 . . ?
C5 C7 H7 107.8 . . ?
C8 C7 C5 108.71(17) . . ?
C8 C7 H7 107.8 . . ?
C14 C7 C5 111.95(19) . . ?
C14 C7 H7 107.8 . . ?
C14 C7 C8 112.53(19) . . ?
C21 C16 S1 119.22(17) . . ?
C17 C16 S1 120.03(18) . . ?
C17 C16 C21 120.5(2) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 C11 119.4(3) . . ?
C13 C12 H12 120.3 . . ?
C16 C17 H17 120.4 . . ?
C16 C17 C18 119.1(2) . . ?
C18 C17 H17 120.4 . . ?
C9 C8 C7 123.5(2) . . ?
C13 C8 C9 118.4(2) . . ?
C13 C8 C7 118.0(2) . . ?
O1 C4 N2 120.7(2) . . ?
O1 C4 C5 122.7(2) . . ?
N2 C4 C5 116.62(18) . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
C21 C20 H20 119.3 . . ?
C21 C20 C19 121.4(2) . . ?
C19 C20 H20 119.3 . . ?
C12 C13 C8 121.6(3) . . ?
C12 C13 H13 119.2 . . ?
C8 C13 H13 119.2 . . ?
C1 C24 H24A 109.5 . . ?
C1 C24 H24B 109.5 . . ?
C1 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C20 C19 C22 120.1(3) . . ?
C18 C19 C22 121.7(2) . . ?
C18 C19 C20 118.1(2) . . ?
C7 C14 H14 116.6 . . ?
C15 C14 C7 126.8(3) . . ?
C15 C14 H14 116.6 . . ?
N1 C3 C2 111.5(2) . . ?
N1 C3 C23 120.7(2) . . ?
C2 C3 C23 127.8(2) . . ?
C14 C15 H15A 120(2) . . ?
C14 C15 H15B 123(3) . . ?
H15A C15 H15B 117(3) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 C17 121.3(2) . . ?
C19 C18 H18 119.3 . . ?
C1 C2 C3 107.1(2) . . ?
C1 C2 H2 126.4 . . ?
C3 C2 H2 126.4 . . ?
C3 C23 H23A 109.5 . . ?
C3 C23 H23B 109.5 . . ?
C3 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 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 N3 C6 C5 -100.03(19) . . . . ?
S1 N3 C9 C10 -53.9(3) . . . . ?
S1 N3 C9 C8 129.91(19) . . . . ?
S1 C16 C17 C18 -173.5(2) . . . . ?
O3 S1 N3 C6 -176.84(15) . . . . ?
O3 S1 N3 C9 38.42(19) . . . . ?
O3 S1 C16 C21 153.85(19) . . . . ?
O3 S1 C16 C17 -31.4(2) . . . . ?
O2 S1 N3 C6 -48.13(16) . . . . ?
O2 S1 N3 C9 167.13(17) . . . . ?
O2 S1 C16 C21 22.5(2) . . . . ?
O2 S1 C16 C17 -162.8(2) . . . . ?
N3 S1 C16 C21 -90.2(2) . . . . ?
N3 S1 C16 C17 84.5(2) . . . . ?
N3 C6 C5 C7 -66.2(2) . . . . ?
N3 C6 C5 C4 169.31(18) . . . . ?
N3 C9 C10 C11 -179.6(2) . . . . ?
N3 C9 C8 C7 2.4(3) . . . . ?
N3 C9 C8 C13 179.7(2) . . . . ?
N2 N1 C3 C2 0.0(3) . . . . ?
N2 N1 C3 C23 -180.0(2) . . . . ?
N2 C1 C2 C3 -1.0(3) . . . . ?
N1 N2 C1 C24 -177.0(2) . . . . ?
N1 N2 C1 C2 1.1(3) . . . . ?
N1 N2 C4 O1 -170.8(2) . . . . ?
N1 N2 C4 C5 8.1(3) . . . . ?
N1 C3 C2 C1 0.6(3) . . . . ?
C6 N3 C9 C10 161.4(2) . . . . ?
C6 N3 C9 C8 -14.7(3) . . . . ?
C6 C5 C7 C8 51.1(2) . . . . ?
C6 C5 C7 C14 -73.9(2) . . . . ?
C6 C5 C4 O1 16.9(3) . . . . ?
C6 C5 C4 N2 -162.0(2) . . . . ?
C9 N3 C6 C5 46.8(2) . . . . ?
C9 C10 C11 C12 0.3(4) . . . . ?
C9 C8 C13 C12 -0.8(4) . . . . ?
C5 C7 C8 C9 -21.5(3) . . . . ?
C5 C7 C8 C13 161.2(2) . . . . ?
C5 C7 C14 C15 110.4(3) . . . . ?
C21 C16 C17 C18 1.1(4) . . . . ?
C21 C20 C19 C22 -179.6(3) . . . . ?
C21 C20 C19 C18 0.2(4) . . . . ?
C10 C9 C8 C7 -173.8(2) . . . . ?
C10 C9 C8 C13 3.6(3) . . . . ?
C10 C11 C12 C13 2.5(4) . . . . ?
C1 N2 N1 C3 -0.7(3) . . . . ?
C1 N2 C4 O1 4.0(4) . . . . ?
C1 N2 C4 C5 -177.1(2) . . . . ?
C11 C12 C13 C8 -2.2(4) . . . . ?
C7 C5 C4 O1 -104.5(3) . . . . ?
C7 C5 C4 N2 76.6(2) . . . . ?
C7 C8 C13 C12 176.7(2) . . . . ?
C16 S1 N3 C6 66.72(16) . . . . ?
C16 S1 N3 C9 -78.02(17) . . . . ?
C16 C21 C20 C19 0.4(4) . . . . ?
C16 C17 C18 C19 -0.6(4) . . . . ?
C8 C9 C10 C11 -3.4(3) . . . . ?
C8 C7 C14 C15 -12.4(4) . . . . ?
C4 N2 N1 C3 174.9(2) . . . . ?
C4 N2 C1 C24 7.9(4) . . . . ?
C4 N2 C1 C2 -174.1(2) . . . . ?
C4 C5 C7 C8 173.41(17) . . . . ?
C4 C5 C7 C14 48.5(3) . . . . ?
C22 C19 C18 C17 179.7(3) . . . . ?
C20 C21 C16 S1 173.7(2) . . . . ?
C20 C21 C16 C17 -1.0(4) . . . . ?
C20 C19 C18 C17 -0.1(4) . . . . ?
C24 C1 C2 C3 176.9(3) . . . . ?
C14 C7 C8 C9 103.1(2) . . . . ?
C14 C7 C8 C13 -74.2(3) . . . . ?
C23 C3 C2 C1 -179.3(3) . . . . ?

_olex2_date_sample_data_collection 2019-12-31
_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 1.645
_oxdiff_exptl_absorpt_empirical_full_min 0.606
