# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_exp_10772
_database_code_depnum_ccdc_archive 'CCDC 2294732'
loop_
_audit_author_name
_audit_author_address
'Rui Feng'
;peking university
China
;
_audit_update_record             
;
2023-09-13 deposited with the CCDC.	2024-02-01 downloaded from the CCDC.
;
_audit_creation_date             2023-09-13
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H23 N O5 S'
_chemical_formula_sum            'C17 H23 N O5 S'
_chemical_formula_weight         353.42
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O S N'
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'
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      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                   11.4749(4)
_cell_length_b                   7.8987(3)
_cell_length_c                   19.8163(7)
_cell_angle_alpha                90
_cell_angle_beta                 92.543(3)
_cell_angle_gamma                90
_cell_volume                     1794.32(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8188
_cell_measurement_temperature    179.99(10)
_cell_measurement_theta_max      30.3040
_cell_measurement_theta_min      2.7870
_shelx_estimated_absorpt_T_max   0.982
_shelx_estimated_absorpt_T_min   0.970
_exptl_absorpt_coefficient_mu    0.206
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.38476
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
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    1.308
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0241
_diffrn_reflns_av_unetI/netI     0.0199
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            18944
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.479
_diffrn_reflns_theta_min         2.776
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      179.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -52.00   7.00   0.50    3.01    --   -1.70 -77.00 -90.00  118
  2  ω    -21.00  51.00   0.50    3.01    --   -1.70  38.00  60.00  144
  3  ω    -88.00 -10.00   0.50    3.01    --    1.90 -38.00 150.00  156
  4  ω     34.00  59.00   0.50    3.01    --    1.90  53.00 100.38   50
  5  ω    -49.00 -24.00   0.50    3.01    --    1.90 -38.00 -60.00   50
  6  ω     -9.00  17.00   0.50    3.01    --    1.90  53.00 100.38   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0384931000
_diffrn_orient_matrix_UB_12      -0.0296731000
_diffrn_orient_matrix_UB_13      0.0263661000
_diffrn_orient_matrix_UB_21      0.0266048000
_diffrn_orient_matrix_UB_22      0.0810372000
_diffrn_orient_matrix_UB_23      0.0022454000
_diffrn_orient_matrix_UB_31      -0.0405157000
_diffrn_orient_matrix_UB_32      0.0251067000
_diffrn_orient_matrix_UB_33      0.0240925000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3693
_reflns_number_total             4097
_reflns_odcompleteness_completeness 99.64
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_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 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.382
_refine_diff_density_min         -0.322
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         4097
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0355
_refine_ls_restrained_S_all      1.048
_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)+(0.0494P)²+0.7588P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0943
_refine_ls_wR_factor_ref         0.0966
_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:
 C9(H9)
2.b Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C10(H10A,H10B), C14(H14A,H14B), C16(H16A,H16B)
2.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C2(H2), C6(H6), C3(H3), C5(H5)
2.d Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C11(H11A,H11B,H11C), C17(H17A,H17B,H17C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.89811(2) 0.89739(4) 0.71457(2) 0.02090(10) Uani 1 1 d . . . . .
O3 O 1.02294(8) 0.87181(13) 0.71707(5) 0.0292(2) Uani 1 1 d . . . . .
O2 O 0.84777(9) 1.00419(13) 0.66207(5) 0.0316(2) Uani 1 1 d . . . . .
O1 O 0.42533(8) 0.49203(13) 0.69670(5) 0.0332(2) Uani 1 1 d . . . . .
O5 O 0.87735(9) 0.75720(14) 0.86703(5) 0.0357(2) Uani 1 1 d . . . . .
N1 N 0.53341(9) 0.66216(14) 0.62814(5) 0.0229(2) Uani 1 1 d . . . . .
O4 O 0.99807(12) 0.9752(2) 0.88765(6) 0.0593(4) Uani 1 1 d . . . . .
C7 C 0.51637(10) 0.56295(16) 0.68327(6) 0.0223(2) Uani 1 1 d . . . . .
C9 C 0.69700(10) 0.70693(15) 0.70047(6) 0.0193(2) Uani 1 1 d . . . . .
H9 H 0.669673 0.808465 0.725434 0.023 Uiso 1 1 calc R U . . .
C1 C 0.45091(11) 0.69572(17) 0.57414(7) 0.0241(3) Uani 1 1 d . . . . .
C8 C 0.63098(10) 0.55059(16) 0.72582(6) 0.0212(2) Uani 1 1 d . . . . .
C13 C 0.82959(10) 0.69607(16) 0.71074(7) 0.0219(2) Uani 1 1 d . . . . .
H13A H 0.861203 0.630445 0.673121 0.026 Uiso 1 1 calc R U . . .
H13B H 0.848901 0.634066 0.753192 0.026 Uiso 1 1 calc R U . . .
C10 C 0.65428(10) 0.72343(18) 0.62659(7) 0.0252(3) Uani 1 1 d . . . . .
H10A H 0.657116 0.842512 0.611170 0.030 Uiso 1 1 calc R U . . .
H10B H 0.701094 0.652353 0.596814 0.030 Uiso 1 1 calc R U . . .
C14 C 0.86028(11) 0.98934(17) 0.79306(7) 0.0259(3) Uani 1 1 d . . . . .
H14A H 0.879789 1.111406 0.792443 0.031 Uiso 1 1 calc R U . . .
H14B H 0.774917 0.979438 0.797303 0.031 Uiso 1 1 calc R U . . .
C12 C 0.60848(13) 0.5581(2) 0.80114(7) 0.0312(3) Uani 1 1 d . . . . .
H12A H 0.572421 0.666873 0.811661 0.047 Uiso 1 1 calc R U . . .
H12B H 0.682546 0.546578 0.827307 0.047 Uiso 1 1 calc R U . . .
H12C H 0.556041 0.465702 0.812783 0.047 Uiso 1 1 calc R U . . .
C11 C 0.68972(12) 0.38248(17) 0.70837(8) 0.0313(3) Uani 1 1 d . . . . .
H11A H 0.637532 0.288299 0.718204 0.047 Uiso 1 1 calc R U . . .
H11B H 0.762787 0.370521 0.735475 0.047 Uiso 1 1 calc R U . . .
H11C H 0.706345 0.381325 0.660286 0.047 Uiso 1 1 calc R U . . .
C15 C 0.92114(12) 0.9090(2) 0.85444(7) 0.0310(3) Uani 1 1 d . . . . .
C4 C 0.29204(14) 0.7762(2) 0.46802(8) 0.0418(4) Uani 1 1 d . . . . .
H4 H 0.238045 0.803160 0.431892 0.050 Uiso 1 1 calc R U . . .
C2 C 0.33164(13) 0.6909(2) 0.58352(8) 0.0384(4) Uani 1 1 d . . . . .
H2 H 0.303624 0.661196 0.626341 0.046 Uiso 1 1 calc R U . . .
C6 C 0.48955(13) 0.7427(3) 0.51176(8) 0.0425(4) Uani 1 1 d . . . . .
H6 H 0.570838 0.747511 0.504719 0.051 Uiso 1 1 calc R U . . .
C3 C 0.25343(13) 0.7294(3) 0.53021(9) 0.0453(4) Uani 1 1 d . . . . .
H3 H 0.172006 0.723430 0.536729 0.054 Uiso 1 1 calc R U . . .
C16 C 0.92636(16) 0.6644(2) 0.92544(8) 0.0441(4) Uani 1 1 d . . . . .
H16A H 1.010683 0.689700 0.931453 0.053 Uiso 1 1 calc R U . . .
H16B H 0.917461 0.541274 0.917534 0.053 Uiso 1 1 calc R U . . .
C5 C 0.40988(15) 0.7830(3) 0.45925(8) 0.0517(5) Uani 1 1 d . . . . .
H5 H 0.437481 0.815805 0.416689 0.062 Uiso 1 1 calc R U . . .
C17 C 0.8663(2) 0.7127(3) 0.98776(10) 0.0621(6) Uani 1 1 d . . . . .
H17A H 0.782440 0.691260 0.981193 0.093 Uiso 1 1 calc R U . . .
H17B H 0.879306 0.833201 0.997132 0.093 Uiso 1 1 calc R U . . .
H17C H 0.897652 0.645338 1.025924 0.093 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 O3 1.4452(9) . ?
S1 O2 1.4403(10) . ?
S1 C13 1.7741(13) . ?
S1 C14 1.7874(13) . ?
O1 C7 1.2250(16) . ?
O5 C15 1.3282(19) . ?
O5 C16 1.4611(18) . ?
N1 C7 1.3655(17) . ?
N1 C1 1.4219(16) . ?
N1 C10 1.4706(15) . ?
O4 C15 1.1977(18) . ?
C7 C8 1.5334(16) . ?
C9 H9 1.0000 . ?
C9 C8 1.5444(17) . ?
C9 C13 1.5284(16) . ?
C9 C10 1.5286(17) . ?
C1 C2 1.3898(19) . ?
C1 C6 1.383(2) . ?
C8 C12 1.5271(18) . ?
C8 C11 1.5356(18) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.5146(19) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C4 H4 0.9500 . ?
C4 C3 1.378(2) . ?
C4 C5 1.372(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.389(2) . ?
C6 H6 0.9500 . ?
C6 C5 1.391(2) . ?
C3 H3 0.9500 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.490(3) . ?
C5 H5 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 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
O3 S1 C13 108.23(6) . . ?
O3 S1 C14 107.79(6) . . ?
O2 S1 O3 118.15(6) . . ?
O2 S1 C13 109.35(6) . . ?
O2 S1 C14 106.58(6) . . ?
C13 S1 C14 106.09(6) . . ?
C15 O5 C16 117.78(13) . . ?
C7 N1 C1 126.51(11) . . ?
C7 N1 C10 111.97(10) . . ?
C1 N1 C10 121.33(10) . . ?
O1 C7 N1 126.15(12) . . ?
O1 C7 C8 124.77(12) . . ?
N1 C7 C8 109.07(10) . . ?
C8 C9 H9 108.1 . . ?
C13 C9 H9 108.1 . . ?
C13 C9 C8 114.30(10) . . ?
C13 C9 C10 114.04(10) . . ?
C10 C9 H9 108.1 . . ?
C10 C9 C8 103.80(10) . . ?
C2 C1 N1 121.40(12) . . ?
C6 C1 N1 119.59(12) . . ?
C6 C1 C2 118.93(13) . . ?
C7 C8 C9 101.03(9) . . ?
C7 C8 C11 107.79(10) . . ?
C12 C8 C7 110.91(10) . . ?
C12 C8 C9 113.17(11) . . ?
C12 C8 C11 110.41(11) . . ?
C11 C8 C9 113.05(10) . . ?
S1 C13 H13A 109.0 . . ?
S1 C13 H13B 109.0 . . ?
C9 C13 S1 113.08(9) . . ?
C9 C13 H13A 109.0 . . ?
C9 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
N1 C10 C9 102.39(9) . . ?
N1 C10 H10A 111.3 . . ?
N1 C10 H10B 111.3 . . ?
C9 C10 H10A 111.3 . . ?
C9 C10 H10B 111.3 . . ?
H10A C10 H10B 109.2 . . ?
S1 C14 H14A 108.7 . . ?
S1 C14 H14B 108.7 . . ?
H14A C14 H14B 107.6 . . ?
C15 C14 S1 114.05(10) . . ?
C15 C14 H14A 108.7 . . ?
C15 C14 H14B 108.7 . . ?
C8 C12 H12A 109.5 . . ?
C8 C12 H12B 109.5 . . ?
C8 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O5 C15 C14 111.36(12) . . ?
O4 C15 O5 124.52(15) . . ?
O4 C15 C14 124.11(14) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
C5 C4 C3 118.78(14) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 119.94(14) . . ?
C3 C2 H2 120.0 . . ?
C1 C6 H6 119.9 . . ?
C1 C6 C5 120.26(14) . . ?
C5 C6 H6 119.9 . . ?
C4 C3 C2 121.07(15) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
O5 C16 H16A 109.5 . . ?
O5 C16 H16B 109.5 . . ?
O5 C16 C17 110.63(15) . . ?
H16A C16 H16B 108.1 . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
C4 C5 C6 120.99(15) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 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 C14 C15 O5 -73.37(13) . . . . ?
S1 C14 C15 O4 107.36(17) . . . . ?
O3 S1 C13 C9 -173.99(9) . . . . ?
O3 S1 C14 C15 -43.43(11) . . . . ?
O2 S1 C13 C9 -44.04(11) . . . . ?
O2 S1 C14 C15 -171.20(9) . . . . ?
O1 C7 C8 C9 -161.05(13) . . . . ?
O1 C7 C8 C12 -40.82(18) . . . . ?
O1 C7 C8 C11 80.16(16) . . . . ?
N1 C7 C8 C9 20.07(13) . . . . ?
N1 C7 C8 C12 140.31(12) . . . . ?
N1 C7 C8 C11 -98.72(13) . . . . ?
N1 C1 C2 C3 178.01(16) . . . . ?
N1 C1 C6 C5 -177.23(17) . . . . ?
C7 N1 C1 C2 27.3(2) . . . . ?
C7 N1 C1 C6 -156.03(15) . . . . ?
C7 N1 C10 C9 -21.25(14) . . . . ?
C1 N1 C7 O1 -3.3(2) . . . . ?
C1 N1 C7 C8 175.59(12) . . . . ?
C1 N1 C10 C9 163.41(11) . . . . ?
C1 C2 C3 C4 -1.4(3) . . . . ?
C1 C6 C5 C4 -0.4(3) . . . . ?
C8 C9 C13 S1 -155.73(9) . . . . ?
C8 C9 C10 N1 32.73(12) . . . . ?
C13 S1 C14 C15 72.33(11) . . . . ?
C13 C9 C8 C7 -156.83(10) . . . . ?
C13 C9 C8 C12 84.55(13) . . . . ?
C13 C9 C8 C11 -41.91(14) . . . . ?
C13 C9 C10 N1 157.74(10) . . . . ?
C10 N1 C7 O1 -178.31(13) . . . . ?
C10 N1 C7 C8 0.55(15) . . . . ?
C10 N1 C1 C2 -158.05(14) . . . . ?
C10 N1 C1 C6 18.6(2) . . . . ?
C10 C9 C8 C7 -31.99(12) . . . . ?
C10 C9 C8 C12 -150.61(11) . . . . ?
C10 C9 C8 C11 82.92(12) . . . . ?
C10 C9 C13 S1 85.05(12) . . . . ?
C14 S1 C13 C9 70.55(10) . . . . ?
C15 O5 C16 C17 86.77(19) . . . . ?
C2 C1 C6 C5 -0.5(3) . . . . ?
C6 C1 C2 C3 1.4(3) . . . . ?
C3 C4 C5 C6 0.4(3) . . . . ?
C16 O5 C15 O4 0.0(2) . . . . ?
C16 O5 C15 C14 -179.26(12) . . . . ?
C5 C4 C3 C2 0.5(3) . . . . ?

_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 2.901
_oxdiff_exptl_absorpt_empirical_full_min 0.551
