# 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_sc139_autored
_database_code_depnum_ccdc_archive 'CCDC 2180492'
loop_
_audit_author_name
_audit_author_address
'Nathan Halcovitch'
;Lancaster University
United Kingdom
;
_audit_update_record             
;
2022-06-20 deposited with the CCDC.	2022-12-20 downloaded from the CCDC.
;
_audit_creation_date             2022-06-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H23 N O7 S'
_chemical_formula_sum            'C18 H23 N O7 S'
_chemical_formula_weight         397.43
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O S '
_chemical_oxdiff_usercomment     WM-06-55
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           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   19.2318(2)
_cell_length_b                   8.22860(10)
_cell_length_c                   24.0575(2)
_cell_angle_alpha                90
_cell_angle_beta                 94.6890(10)
_cell_angle_gamma                90
_cell_volume                     3794.38(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    12407
_cell_measurement_temperature    100.00(16)
_cell_measurement_theta_max      76.1100
_cell_measurement_theta_min      4.6030
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.877
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63457
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.51a (Rigaku Oxford Diffraction, 2022)
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    1.391
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0185
_diffrn_reflns_av_unetI/netI     0.0127
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            15169
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.264
_diffrn_reflns_theta_min         3.687
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(16)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4563
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -65.00  30.00   1.00    1.00    --  -42.28  38.00 120.00   95
  2  ω    -87.00  -6.00   1.00    1.00    --  -42.28 125.00   0.00   81
  3  ω    -69.00  28.00   1.00    1.00    --  -42.28  57.00-150.00   97
  4  ω     20.00 115.00   1.00    1.00    --   42.28  38.00   0.00   95
  5  ω     27.00  97.00   1.00    1.00    --   42.28-125.00-150.00   70
  6  ω     36.00 135.00   1.00    4.00    --  111.00 -30.00-150.00   99
  7  ω     41.00 139.00   1.00    4.00    --  111.00 -61.00-180.00   98
  8  ω     40.00 135.00   1.00    4.00    --  111.00 -45.00  30.00   95
  9  ω    103.00 178.00   1.00    4.00    --  111.00  77.00-180.00   75
 10  ω     30.00 107.00   1.00    4.00    --  111.00 -94.00-120.00   77
 11  ω     41.00 139.00   1.00    4.00    --  111.00 -61.00 -60.00   98
 12  ω     37.00 142.00   1.00    4.00    --  111.00 -77.00  60.00  105
 13  ω     83.00 178.00   1.00    4.00    --  111.00  61.00-180.00   95
 14  ω     41.00 139.00   1.00    4.00    --  111.00 -61.00-120.00   98
 15  ω     37.00 101.00   1.00    4.00    --  111.00 -77.00  30.00   64
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0236583000
_diffrn_orient_matrix_UB_12      -0.0273973000
_diffrn_orient_matrix_UB_13      -0.0620467000
_diffrn_orient_matrix_UB_21      0.0665478000
_diffrn_orient_matrix_UB_22      0.0851059000
_diffrn_orient_matrix_UB_23      -0.0166415000
_diffrn_orient_matrix_UB_31      0.0384007000
_diffrn_orient_matrix_UB_32      -0.1644212000
_diffrn_orient_matrix_UB_33      0.0016445000
_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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3868
_reflns_number_total             3948
_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 1.171.42.51a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.51a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.51a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         1.114
_refine_diff_density_min         -0.526
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         3948
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0356
_refine_ls_restrained_S_all      1.079
_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)+(0.0546P)²+3.6283P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0958
_refine_ls_wR_factor_ref         0.0962
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C13(H13), C14(H14)
2.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C9(H9A,H9B), C11(H11A,H11B), C12(H12A,H12B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6)
2.d Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C16(H16A,H16B,H16C), C18(H18A,H18B,H18C)
;
_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
S1 S 0.47392(2) 0.29270(4) 0.60647(2) 0.01648(10) Uani 1 1 d . . . . .
O1 O 0.43738(5) 0.15254(12) 0.58392(4) 0.0244(2) Uani 1 1 d . . . . .
O2 O 0.54880(5) 0.29354(12) 0.61104(4) 0.0214(2) Uani 1 1 d . . . . .
O3 O 0.36526(5) 0.59341(11) 0.75421(4) 0.0177(2) Uani 1 1 d . . . . .
O4 O 0.23434(5) 0.69093(11) 0.84648(4) 0.0189(2) Uani 1 1 d . . . . .
O5 O 0.22074(5) 0.55997(12) 0.76383(4) 0.0204(2) Uani 1 1 d . . . . .
O6 O 0.35824(5) 0.18449(11) 0.85628(4) 0.0195(2) Uani 1 1 d . . . . .
O7 O 0.26803(5) 0.35007(13) 0.86724(5) 0.0278(2) Uani 1 1 d . . . . .
N1 N 0.45018(5) 0.31873(13) 0.67013(4) 0.0154(2) Uani 1 1 d . . . . .
C1 C 0.44426(7) 0.46432(16) 0.56741(5) 0.0174(3) Uani 1 1 d . . . . .
C2 C 0.48469(7) 0.60501(17) 0.56870(5) 0.0196(3) Uani 1 1 d . . . . .
H2 H 0.5294 0.6067 0.5887 0.024 Uiso 1 1 calc R U . . .
C3 C 0.45916(7) 0.74276(18) 0.54060(6) 0.0224(3) Uani 1 1 d . . . . .
H3 H 0.4868 0.8386 0.5415 0.027 Uiso 1 1 calc R U . . .
C4 C 0.39359(7) 0.74265(19) 0.51110(5) 0.0231(3) Uani 1 1 d . . . . .
C5 C 0.35459(7) 0.60022(19) 0.50998(6) 0.0246(3) Uani 1 1 d . . . . .
H5 H 0.3102 0.5981 0.4896 0.029 Uiso 1 1 calc R U . . .
C6 C 0.37884(7) 0.46089(18) 0.53792(6) 0.0217(3) Uani 1 1 d . . . . .
H6 H 0.3513 0.3650 0.5369 0.026 Uiso 1 1 calc R U . . .
C7 C 0.36532(9) 0.8942(2) 0.48215(6) 0.0324(4) Uani 1 1 d . . . . .
H7A H 0.3438 0.9636 0.5090 0.049 Uiso 1 1 calc R U . . .
H7B H 0.3303 0.8641 0.4520 0.049 Uiso 1 1 calc R U . . .
H7C H 0.4035 0.9532 0.4666 0.049 Uiso 1 1 calc R U . . .
C8 C 0.37361(6) 0.32516(16) 0.67384(5) 0.0173(3) Uani 1 1 d . . . . .
H8A H 0.3506 0.2384 0.6505 0.021 Uiso 1 1 calc R U . . .
H8B H 0.3553 0.4313 0.6599 0.021 Uiso 1 1 calc R U . . .
C9 C 0.35786(7) 0.30232(15) 0.73435(5) 0.0167(3) Uani 1 1 d . . . . .
H9A H 0.3069 0.3086 0.7373 0.020 Uiso 1 1 calc R U . . .
H9B H 0.3741 0.1938 0.7476 0.020 Uiso 1 1 calc R U . . .
C10 C 0.39445(6) 0.43331(15) 0.77031(5) 0.0144(2) Uani 1 1 d . . . . .
C11 C 0.47243(6) 0.43058(15) 0.76451(5) 0.0165(2) Uani 1 1 d . . . . .
H11A H 0.4923 0.3272 0.7797 0.020 Uiso 1 1 calc R U . . .
H11B H 0.4950 0.5209 0.7864 0.020 Uiso 1 1 calc R U . . .
C12 C 0.48762(6) 0.44726(15) 0.70342(5) 0.0169(3) Uani 1 1 d . . . . .
H12A H 0.4723 0.5555 0.6892 0.020 Uiso 1 1 calc R U . . .
H12B H 0.5384 0.4375 0.7001 0.020 Uiso 1 1 calc R U . . .
C13 C 0.37121(6) 0.45673(15) 0.83018(5) 0.0152(2) Uani 1 1 d . . . . .
H13 H 0.4122 0.4814 0.8572 0.018 Uiso 1 1 calc R U . . .
C14 C 0.33645(7) 0.61524(15) 0.80720(5) 0.0162(2) Uani 1 1 d . . . . .
H14 H 0.3562 0.7133 0.8274 0.019 Uiso 1 1 calc R U . . .
C15 C 0.25717(7) 0.61675(15) 0.80199(5) 0.0158(2) Uani 1 1 d . . . . .
C16 C 0.16019(7) 0.67539(17) 0.85236(6) 0.0230(3) Uani 1 1 d . . . . .
H16A H 0.1341 0.7015 0.8168 0.034 Uiso 1 1 calc R U . . .
H16B H 0.1467 0.7505 0.8812 0.034 Uiso 1 1 calc R U . . .
H16C H 0.1497 0.5637 0.8631 0.034 Uiso 1 1 calc R U . . .
C17 C 0.32572(7) 0.32809(16) 0.85310(5) 0.0159(2) Uani 1 1 d . . . . .
C18 C 0.31584(7) 0.04821(16) 0.87216(6) 0.0217(3) Uani 1 1 d . . . . .
H18A H 0.2845 0.0144 0.8401 0.033 Uiso 1 1 calc R U . . .
H18B H 0.2882 0.0812 0.9027 0.033 Uiso 1 1 calc R U . . .
H18C H 0.3463 -0.0427 0.8844 0.033 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
S1 O1 1.4339(10) . ?
S1 O2 1.4352(10) . ?
S1 N1 1.6474(11) . ?
S1 C1 1.7651(13) . ?
O3 C10 1.4715(14) . ?
O3 C14 1.4423(15) . ?
O4 C15 1.3370(15) . ?
O4 C16 1.4502(16) . ?
O5 C15 1.2028(16) . ?
O6 C17 1.3363(16) . ?
O6 C18 1.4558(16) . ?
O7 C17 1.2004(17) . ?
N1 C8 1.4835(16) . ?
N1 C12 1.4780(16) . ?
C1 C2 1.3935(19) . ?
C1 C6 1.3931(18) . ?
C2 H2 0.9500 . ?
C2 C3 1.3887(19) . ?
C3 H3 0.9500 . ?
C3 C4 1.395(2) . ?
C4 C5 1.391(2) . ?
C4 C7 1.508(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.390(2) . ?
C6 H6 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.5226(17) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.5184(17) . ?
C10 C11 1.5177(16) . ?
C10 C13 1.5546(16) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.5278(17) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13 1.0000 . ?
C13 C14 1.5471(17) . ?
C13 C17 1.5062(17) . ?
C14 H14 1.0000 . ?
C14 C15 1.5195(17) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 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 119.37(6) . . ?
O1 S1 N1 106.97(6) . . ?
O1 S1 C1 108.36(6) . . ?
O2 S1 N1 106.31(6) . . ?
O2 S1 C1 108.39(6) . . ?
N1 S1 C1 106.79(6) . . ?
C14 O3 C10 92.56(9) . . ?
C15 O4 C16 115.32(10) . . ?
C17 O6 C18 115.25(10) . . ?
C8 N1 S1 114.36(8) . . ?
C12 N1 S1 115.91(8) . . ?
C12 N1 C8 112.58(10) . . ?
C2 C1 S1 119.83(10) . . ?
C6 C1 S1 119.61(11) . . ?
C6 C1 C2 120.48(12) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 C1 119.53(12) . . ?
C3 C2 H2 120.2 . . ?
C2 C3 H3 119.5 . . ?
C2 C3 C4 121.05(13) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 C7 120.74(14) . . ?
C5 C4 C3 118.29(13) . . ?
C5 C4 C7 120.96(13) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 C4 121.78(13) . . ?
C6 C5 H5 119.1 . . ?
C1 C6 H6 120.6 . . ?
C5 C6 C1 118.87(13) . . ?
C5 C6 H6 120.6 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 H8A 109.8 . . ?
N1 C8 H8B 109.8 . . ?
N1 C8 C9 109.21(10) . . ?
H8A C8 H8B 108.3 . . ?
C9 C8 H8A 109.8 . . ?
C9 C8 H8B 109.8 . . ?
C8 C9 H9A 109.7 . . ?
C8 C9 H9B 109.7 . . ?
H9A C9 H9B 108.2 . . ?
C10 C9 C8 109.75(10) . . ?
C10 C9 H9A 109.7 . . ?
C10 C9 H9B 109.7 . . ?
O3 C10 C9 109.67(10) . . ?
O3 C10 C11 110.34(9) . . ?
O3 C10 C13 90.03(9) . . ?
C9 C10 C13 117.44(10) . . ?
C11 C10 C9 110.64(10) . . ?
C11 C10 C13 116.62(10) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 C12 110.80(10) . . ?
H11A C11 H11B 108.1 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
N1 C12 C11 109.51(10) . . ?
N1 C12 H12A 109.8 . . ?
N1 C12 H12B 109.8 . . ?
C11 C12 H12A 109.8 . . ?
C11 C12 H12B 109.8 . . ?
H12A C12 H12B 108.2 . . ?
C10 C13 H13 110.8 . . ?
C14 C13 C10 85.53(9) . . ?
C14 C13 H13 110.8 . . ?
C17 C13 C10 118.14(10) . . ?
C17 C13 H13 110.8 . . ?
C17 C13 C14 118.45(10) . . ?
O3 C14 C13 91.42(9) . . ?
O3 C14 H14 111.8 . . ?
O3 C14 C15 112.55(10) . . ?
C13 C14 H14 111.8 . . ?
C15 C14 C13 115.96(10) . . ?
C15 C14 H14 111.8 . . ?
O4 C15 C14 109.31(10) . . ?
O5 C15 O4 125.40(12) . . ?
O5 C15 C14 125.29(11) . . ?
O4 C16 H16A 109.5 . . ?
O4 C16 H16B 109.5 . . ?
O4 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O6 C17 C13 111.05(11) . . ?
O7 C17 O6 123.79(12) . . ?
O7 C17 C13 125.15(12) . . ?
O6 C18 H18A 109.5 . . ?
O6 C18 H18B 109.5 . . ?
O6 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 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 N1 C8 C9 164.49(9) . . . . ?
S1 N1 C12 C11 -166.94(8) . . . . ?
S1 C1 C2 C3 -176.11(10) . . . . ?
S1 C1 C6 C5 176.35(10) . . . . ?
O1 S1 N1 C8 -52.77(10) . . . . ?
O1 S1 N1 C12 173.71(9) . . . . ?
O1 S1 C1 C2 -160.32(10) . . . . ?
O1 S1 C1 C6 23.14(12) . . . . ?
O2 S1 N1 C8 178.65(9) . . . . ?
O2 S1 N1 C12 45.13(10) . . . . ?
O2 S1 C1 C2 -29.41(12) . . . . ?
O2 S1 C1 C6 154.05(10) . . . . ?
O3 C10 C11 C12 -65.87(13) . . . . ?
O3 C10 C13 C14 4.92(8) . . . . ?
O3 C10 C13 C17 124.93(11) . . . . ?
O3 C14 C15 O4 -158.81(10) . . . . ?
O3 C14 C15 O5 21.24(17) . . . . ?
N1 S1 C1 C2 84.76(11) . . . . ?
N1 S1 C1 C6 -91.77(11) . . . . ?
N1 C8 C9 C10 58.25(13) . . . . ?
C1 S1 N1 C8 63.07(10) . . . . ?
C1 S1 N1 C12 -70.44(10) . . . . ?
C1 C2 C3 C4 0.0(2) . . . . ?
C2 C1 C6 C5 -0.17(19) . . . . ?
C2 C3 C4 C5 -0.7(2) . . . . ?
C2 C3 C4 C7 178.13(13) . . . . ?
C3 C4 C5 C6 0.9(2) . . . . ?
C4 C5 C6 C1 -0.5(2) . . . . ?
C6 C1 C2 C3 0.40(19) . . . . ?
C7 C4 C5 C6 -177.89(13) . . . . ?
C8 N1 C12 C11 58.74(13) . . . . ?
C8 C9 C10 O3 65.00(13) . . . . ?
C8 C9 C10 C11 -56.94(13) . . . . ?
C8 C9 C10 C13 165.73(10) . . . . ?
C9 C10 C11 C12 55.68(13) . . . . ?
C9 C10 C13 C14 -107.38(11) . . . . ?
C9 C10 C13 C17 12.62(16) . . . . ?
C10 O3 C14 C13 5.30(9) . . . . ?
C10 O3 C14 C15 -113.67(10) . . . . ?
C10 C11 C12 N1 -55.46(13) . . . . ?
C10 C13 C14 O3 -5.02(8) . . . . ?
C10 C13 C14 C15 111.00(11) . . . . ?
C10 C13 C17 O6 61.34(14) . . . . ?
C10 C13 C17 O7 -119.22(14) . . . . ?
C11 C10 C13 C14 117.82(11) . . . . ?
C11 C10 C13 C17 -122.18(12) . . . . ?
C12 N1 C8 C9 -60.46(13) . . . . ?
C13 C10 C11 C12 -166.62(10) . . . . ?
C13 C14 C15 O4 97.77(12) . . . . ?
C13 C14 C15 O5 -82.17(16) . . . . ?
C14 O3 C10 C9 114.04(10) . . . . ?
C14 O3 C10 C11 -123.83(10) . . . . ?
C14 O3 C10 C13 -5.27(9) . . . . ?
C14 C13 C17 O6 162.25(10) . . . . ?
C14 C13 C17 O7 -18.31(19) . . . . ?
C16 O4 C15 O5 10.79(18) . . . . ?
C16 O4 C15 C14 -169.16(10) . . . . ?
C17 C13 C14 O3 -124.74(11) . . . . ?
C17 C13 C14 C15 -8.72(16) . . . . ?
C18 O6 C17 O7 7.02(19) . . . . ?
C18 O6 C17 C13 -173.54(10) . . . . ?

_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 1.419
_oxdiff_exptl_absorpt_empirical_full_min 0.746
