# Supplementary Information (SI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_1282_auto
_database_code_depnum_ccdc_archive 'CCDC 2295779'
loop_
_audit_author_name
_audit_author_address
'Haijun Chen'
;Fuzhou University,
China
;
_audit_update_record             
;
2023-09-19 deposited with the CCDC.	2024-12-16 downloaded from the CCDC.
;
_audit_creation_date             2023-09-18
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H33 N3 O4 S'
_chemical_formula_sum            'C28 H33 N3 O4 S'
_chemical_formula_weight         507.63
_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.9075(2)
_cell_length_b                   9.8706(2)
_cell_length_c                   21.4050(4)
_cell_angle_alpha                90
_cell_angle_beta                 94.326(2)
_cell_angle_gamma                90
_cell_volume                     2719.33(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10501
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      76.2040
_cell_measurement_theta_min      3.8580
_shelx_estimated_absorpt_T_max   0.923
_shelx_estimated_absorpt_T_min   0.822
_exptl_absorpt_coefficient_mu    1.360
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49644
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.90a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_av_unetI/netI     0.0438
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            17962
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        66.575
_diffrn_reflns_theta_max         66.575
_diffrn_reflns_theta_min         3.874
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -67.00 -42.00   0.50    0.29    -- -106.00  61.00  90.00   50
  2  ω    -42.00  27.00   0.50    0.07    --  -46.60  38.00   0.00  138
  3  ω    -70.00 -42.00   0.50    0.29    -- -106.00  61.00-150.00   56
  4  ω    -70.00 -40.00   0.50    0.29    -- -106.00  61.00-120.00   60
  5  ω   -107.00 -82.00   0.50    0.29    -- -106.00  84.00-107.00   50
  6  ω    -71.00 -19.00   0.50    0.07    --  -46.60  84.00-107.00  104
  7  ω     -2.00  24.00   0.50    0.07    --  -46.60  84.00-107.00   52
  8  ω   -176.00 -88.00   0.50    0.29    -- -106.00 -61.00  90.00  176
  9  ω   -152.00-127.00   0.50    0.29    -- -106.00 -84.00 132.00   50
 10  ω    -21.00  36.00   0.50    0.07    --   46.60 -84.00 132.00  114
 11  ω     40.00  68.00   0.50    0.07    --   46.60 -84.00 132.00   56
 12  ω     45.00 104.00   0.50    0.29    --  108.09 -95.00  60.00  118
 13  ω     35.00  90.00   0.50    0.29    --  108.09 -95.00   0.00  110
 14  ω     60.00 134.00   0.50    0.29    --  108.09 -84.00 132.00  148
 15  ω     37.00  72.00   0.50    0.29    --  108.09 -77.00 150.00   70
 16  ω     -4.00  26.00   0.50    0.07    --   46.60 -19.00 120.00   60
 17  ω     37.00  70.00   0.50    0.29    --  108.09 -61.00 -30.00   66
 18  ω     56.00  97.00   0.50    0.29    --  108.09 -77.00 -90.00   82
 19  ω     35.00  60.00   0.50    0.29    --  108.09 -61.00 -90.00   50
 20  ω     35.00  69.00   0.50    0.29    --  108.09 -61.00-150.00   68
 21  ω    140.00 165.00   0.50    0.29    --  108.09  30.00 -30.00   50
 22  ω    107.00 133.00   0.50    0.29    --  108.09  30.00 -30.00   52
 23  ω    107.00 156.00   0.50    0.29    --  108.09  45.00-180.00   98
 24  ω     81.00 178.00   0.50    0.29    --  108.09  84.00-107.00  194
 25  ω     42.00 118.00   0.50    0.07    --   46.60 178.00  60.00  152
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0558309000
_diffrn_orient_matrix_UB_12      -0.1325155000
_diffrn_orient_matrix_UB_13      -0.0153512000
_diffrn_orient_matrix_UB_21      0.0165092000
_diffrn_orient_matrix_UB_22      -0.0325421000
_diffrn_orient_matrix_UB_23      0.0704273000
_diffrn_orient_matrix_UB_31      -0.1045861000
_diffrn_orient_matrix_UB_32      -0.0758501000
_diffrn_orient_matrix_UB_33      -0.0033078000
_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              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3919
_reflns_number_total             4786
_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 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.904
_refine_diff_density_min         -0.708
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         4786
_refine_ls_number_restraints     70
_refine_ls_R_factor_all          0.0797
_refine_ls_R_factor_gt           0.0693
_refine_ls_restrained_S_all      1.184
_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)+(0.1248P)²+1.5310P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2039
_refine_ls_wR_factor_ref         0.2169
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C14, C15
 with sigma for 1-2 distances of 0.008 and sigma for 1-3 distances of 0.004
 C25, C27
 with sigma for 1-2 distances of 0.0008 and sigma for 1-3 distances of 0.0004
 C25, C26
 with sigma for 1-2 distances of 0.0008 and sigma for 1-3 distances of 0.0004
 C25, C28
 with sigma for 1-2 distances of 0.0008 and sigma for 1-3 distances of 0.0004
3. Uiso/Uaniso restraints and constraints
C25 \\sim C27 \\sim C26 \\sim C28 \\sim O4: within 3.8A with sigma of 0.002 and
sigma for terminal atoms of 0.004 within 3.8A
Uanis(C25) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B)
4.b Aromatic/amide H refined with riding coordinates:
 N3(H3), N1(H1), C8(H8), C17(H17), C24(H24), C5(H5), C23(H23), C7(H7), C6(H6),
 C19(H19), C16(H16), C13(H13), C20(H20), C15(H15), C14(H14)
4.c Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C22(H22A,H22B,H22C), C26(H26A,H26B,H26C), C27(H27A,H27B,
 H27C)
;
_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 0.46872(5) 0.50410(7) 0.19620(3) 0.0486(3) Uani 1 1 d . . . . .
O3 O 0.79547(16) 0.69345(19) 0.38556(10) 0.0527(6) Uani 1 1 d . . . . .
O1 O 0.4855(2) 0.3617(2) 0.20311(12) 0.0673(7) Uani 1 1 d . . . . .
O2 O 0.41495(19) 0.5564(3) 0.14105(11) 0.0684(7) Uani 1 1 d . . . . .
N2 N 0.86454(18) 0.3724(2) 0.33569(11) 0.0449(6) Uani 1 1 d . . . . .
N3 N 0.58105(18) 0.5757(2) 0.20188(11) 0.0466(6) Uani 1 1 d . . . . .
H3 H 0.591898 0.644440 0.178531 0.056 Uiso 1 1 calc R U . . .
O4 O 0.8786(2) 0.6502(3) 0.43246(12) 0.0761(7) Uani 1 1 d . U . . .
N1 N 0.93126(19) 0.5761(2) 0.29701(12) 0.0508(6) Uani 1 1 d . . . . .
H1 H 0.916384 0.659696 0.289344 0.061 Uiso 1 1 calc R U . . .
C1 C 0.8628(2) 0.5026(3) 0.32622(13) 0.0409(6) Uani 1 1 d . . . . .
C2 C 0.7681(2) 0.5751(3) 0.34995(12) 0.0421(6) Uani 1 1 d . . . . .
C9 C 0.6941(2) 0.6303(3) 0.29646(13) 0.0446(6) Uani 1 1 d . . . . .
H9A H 0.631232 0.662236 0.313778 0.053 Uiso 1 1 calc R U . . .
H9B H 0.726627 0.707335 0.277727 0.053 Uiso 1 1 calc R U . . .
C4 C 0.7785(2) 0.3449(3) 0.37175(13) 0.0465(7) Uani 1 1 d . . . . .
C3 C 0.7210(2) 0.4602(3) 0.38366(13) 0.0455(6) Uani 1 1 d . . . . .
C10 C 0.6649(2) 0.5270(3) 0.24564(14) 0.0471(7) Uani 1 1 d . . . . .
H10A H 0.725274 0.507138 0.222893 0.056 Uiso 1 1 calc R U . . .
H10B H 0.643336 0.443633 0.264846 0.056 Uiso 1 1 calc R U . . .
C18 C 0.3994(2) 0.5566(3) 0.26023(14) 0.0505(7) Uani 1 1 d . . . . .
C12 C 1.0294(2) 0.5006(3) 0.20793(16) 0.0509(7) Uani 1 1 d . . . . .
C25 C 0.8813(3) 0.7423(4) 0.48421(17) 0.0717(7) Uani 1 1 d . U . . .
C8 C 0.6339(3) 0.4539(4) 0.41659(16) 0.0600(8) Uani 1 1 d . . . . .
H8 H 0.595273 0.531228 0.423576 0.072 Uiso 1 1 calc R U . . .
C17 C 0.9527(3) 0.4239(3) 0.17689(17) 0.0613(8) Uani 1 1 d . . . . .
H17 H 0.896908 0.395423 0.198631 0.074 Uiso 1 1 calc R U . . .
C11 C 1.0291(2) 0.5249(4) 0.27728(18) 0.0611(8) Uani 1 1 d . . . . .
H11A H 1.045365 0.440550 0.299072 0.073 Uiso 1 1 calc R U . . .
H11B H 1.083578 0.589229 0.289772 0.073 Uiso 1 1 calc R U . . .
C24 C 0.3469(2) 0.6786(3) 0.25645(18) 0.0606(8) Uani 1 1 d . . . . .
H24 H 0.349738 0.732978 0.221130 0.073 Uiso 1 1 calc R U . . .
C5 C 0.7495(3) 0.2198(3) 0.39455(16) 0.0648(9) Uani 1 1 d . . . . .
H5 H 0.787700 0.142125 0.387522 0.078 Uiso 1 1 calc R U . . .
C23 C 0.2905(3) 0.7196(4) 0.3051(2) 0.0733(10) Uani 1 1 d . . . . .
H23 H 0.255304 0.801820 0.302266 0.088 Uiso 1 1 calc R U . . .
C7 C 0.6049(3) 0.3280(4) 0.43926(19) 0.0757(11) Uani 1 1 d . . . . .
H7 H 0.546659 0.320684 0.462089 0.091 Uiso 1 1 calc R U . . .
C6 C 0.6626(4) 0.2146(4) 0.42781(19) 0.0775(11) Uani 1 1 d . . . . .
H6 H 0.642044 0.131482 0.443140 0.093 Uiso 1 1 calc R U . . .
C21 C 0.2850(3) 0.6412(5) 0.3579(2) 0.0774(11) Uani 1 1 d . . . . .
C19 C 0.3963(3) 0.4767(5) 0.3128(2) 0.0770(11) Uani 1 1 d . . . . .
H19 H 0.431223 0.394273 0.315651 0.092 Uiso 1 1 calc R U . . .
C16 C 0.9554(4) 0.3883(4) 0.11571(19) 0.0767(10) Uani 1 1 d . . . . .
H16 H 0.903130 0.334492 0.096410 0.092 Uiso 1 1 calc R U . . .
C13 C 1.1091(3) 0.5465(5) 0.1739(2) 0.0867(13) Uani 1 1 d . . . . .
H13 H 1.161636 0.600188 0.192965 0.104 Uiso 1 1 calc R U . . .
C20 C 0.3398(4) 0.5220(6) 0.3614(2) 0.0903(14) Uani 1 1 d . . . . .
H20 H 0.339062 0.469872 0.397592 0.108 Uiso 1 1 calc R U . . .
C15 C 1.0353(4) 0.4321(5) 0.0830(2) 0.0885(13) Uani 1 1 d . U . . .
H15 H 1.038072 0.406874 0.041316 0.106 Uiso 1 1 calc R U . . .
C14 C 1.1103(4) 0.5115(6) 0.1103(3) 0.1038(17) Uani 1 1 d . U . . .
H14 H 1.163233 0.543355 0.087003 0.125 Uiso 1 1 calc R U . . .
C28 C 0.9739(4) 0.6940(5) 0.5247(2) 0.0919(9) Uani 1 1 d . U . . .
H28A H 0.965753 0.599590 0.534032 0.138 Uiso 1 1 calc R U . . .
H28B H 0.979546 0.744895 0.563039 0.138 Uiso 1 1 calc R U . . .
H28C H 1.035615 0.706509 0.503028 0.138 Uiso 1 1 calc R U . . .
C22 C 0.2194(4) 0.6868(7) 0.4100(3) 0.1142(19) Uani 1 1 d . . . . .
H22A H 0.227467 0.782689 0.416225 0.171 Uiso 1 1 calc R U . . .
H22B H 0.241443 0.640115 0.448017 0.171 Uiso 1 1 calc R U . . .
H22C H 0.147647 0.666596 0.398651 0.171 Uiso 1 1 calc R U . . .
C26 C 0.7845(4) 0.7189(5) 0.5181(2) 0.0925(9) Uani 1 1 d . U . . .
H26A H 0.725282 0.753121 0.493206 0.139 Uiso 1 1 calc R U . . .
H26B H 0.790862 0.765112 0.557657 0.139 Uiso 1 1 calc R U . . .
H26C H 0.775934 0.623586 0.524976 0.139 Uiso 1 1 calc R U . . .
C27 C 0.8854(4) 0.8861(5) 0.4650(2) 0.0952(9) Uani 1 1 d . U . . .
H27A H 0.943652 0.899671 0.440303 0.143 Uiso 1 1 calc R U . . .
H27B H 0.892811 0.942533 0.501541 0.143 Uiso 1 1 calc R U . . .
H27C H 0.822451 0.909249 0.440561 0.143 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 1.428(2) . ?
S1 O2 1.421(2) . ?
S1 N3 1.609(2) . ?
S1 C18 1.770(3) . ?
O3 O4 1.476(3) . ?
O3 C2 1.425(3) . ?
N2 C1 1.301(3) . ?
N2 C4 1.425(4) . ?
N3 H3 0.8600 . ?
N3 C10 1.458(4) . ?
O4 C25 1.431(4) . ?
N1 H1 0.8600 . ?
N1 C1 1.334(4) . ?
N1 C11 1.452(4) . ?
C1 C2 1.535(4) . ?
C2 C9 1.535(4) . ?
C2 C3 1.498(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.518(4) . ?
C4 C3 1.392(4) . ?
C4 C5 1.389(4) . ?
C3 C8 1.373(4) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C18 C24 1.381(5) . ?
C18 C19 1.376(5) . ?
C12 C17 1.377(5) . ?
C12 C11 1.504(5) . ?
C12 C13 1.381(5) . ?
C25 C28 1.501(6) . ?
C25 C26 1.508(6) . ?
C25 C27 1.480(7) . ?
C8 H8 0.9300 . ?
C8 C7 1.395(5) . ?
C17 H17 0.9300 . ?
C17 C16 1.359(5) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C24 H24 0.9300 . ?
C24 C23 1.376(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.374(6) . ?
C23 H23 0.9300 . ?
C23 C21 1.375(6) . ?
C7 H7 0.9300 . ?
C7 C6 1.376(6) . ?
C6 H6 0.9300 . ?
C21 C20 1.371(7) . ?
C21 C22 1.520(6) . ?
C19 H19 0.9300 . ?
C19 C20 1.390(6) . ?
C16 H16 0.9300 . ?
C16 C15 1.360(7) . ?
C13 H13 0.9300 . ?
C13 C14 1.406(8) . ?
C20 H20 0.9300 . ?
C15 H15 0.9300 . ?
C15 C14 1.345(8) . ?
C14 H14 0.9300 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 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
O1 S1 N3 107.24(14) . . ?
O1 S1 C18 106.81(15) . . ?
O2 S1 O1 120.28(16) . . ?
O2 S1 N3 106.49(14) . . ?
O2 S1 C18 107.05(15) . . ?
N3 S1 C18 108.57(13) . . ?
C2 O3 O4 105.37(19) . . ?
C1 N2 C4 105.5(2) . . ?
S1 N3 H3 119.2 . . ?
C10 N3 S1 121.60(19) . . ?
C10 N3 H3 119.2 . . ?
C25 O4 O3 108.5(2) . . ?
C1 N1 H1 117.7 . . ?
C1 N1 C11 124.6(3) . . ?
C11 N1 H1 117.7 . . ?
N2 C1 N1 127.3(3) . . ?
N2 C1 C2 114.4(2) . . ?
N1 C1 C2 118.2(2) . . ?
O3 C2 C1 112.8(2) . . ?
O3 C2 C9 102.9(2) . . ?
O3 C2 C3 117.1(2) . . ?
C9 C2 C1 112.6(2) . . ?
C3 C2 C1 99.7(2) . . ?
C3 C2 C9 112.1(2) . . ?
C2 C9 H9A 108.8 . . ?
C2 C9 H9B 108.8 . . ?
H9A C9 H9B 107.7 . . ?
C10 C9 C2 113.8(2) . . ?
C10 C9 H9A 108.8 . . ?
C10 C9 H9B 108.8 . . ?
C3 C4 N2 113.0(2) . . ?
C5 C4 N2 126.9(3) . . ?
C5 C4 C3 120.0(3) . . ?
C4 C3 C2 106.8(2) . . ?
C8 C3 C2 131.3(3) . . ?
C8 C3 C4 121.7(3) . . ?
N3 C10 C9 111.8(2) . . ?
N3 C10 H10A 109.3 . . ?
N3 C10 H10B 109.3 . . ?
C9 C10 H10A 109.3 . . ?
C9 C10 H10B 109.3 . . ?
H10A C10 H10B 107.9 . . ?
C24 C18 S1 119.0(3) . . ?
C19 C18 S1 120.8(3) . . ?
C19 C18 C24 120.2(3) . . ?
C17 C12 C11 120.6(3) . . ?
C17 C12 C13 117.6(4) . . ?
C13 C12 C11 121.7(3) . . ?
O4 C25 C28 102.5(3) . . ?
O4 C25 C26 107.6(3) . . ?
O4 C25 C27 113.1(4) . . ?
C28 C25 C26 109.0(4) . . ?
C27 C25 C28 114.9(4) . . ?
C27 C25 C26 109.2(4) . . ?
C3 C8 H8 121.0 . . ?
C3 C8 C7 118.1(3) . . ?
C7 C8 H8 121.0 . . ?
C12 C17 H17 118.7 . . ?
C16 C17 C12 122.5(4) . . ?
C16 C17 H17 118.7 . . ?
N1 C11 C12 114.2(3) . . ?
N1 C11 H11A 108.7 . . ?
N1 C11 H11B 108.7 . . ?
C12 C11 H11A 108.7 . . ?
C12 C11 H11B 108.7 . . ?
H11A C11 H11B 107.6 . . ?
C18 C24 H24 120.1 . . ?
C23 C24 C18 119.8(4) . . ?
C23 C24 H24 120.1 . . ?
C4 C5 H5 121.1 . . ?
C6 C5 C4 117.9(3) . . ?
C6 C5 H5 121.1 . . ?
C24 C23 H23 119.4 . . ?
C21 C23 C24 121.3(4) . . ?
C21 C23 H23 119.4 . . ?
C8 C7 H7 120.0 . . ?
C6 C7 C8 120.0(3) . . ?
C6 C7 H7 120.0 . . ?
C5 C6 C7 122.4(3) . . ?
C5 C6 H6 118.8 . . ?
C7 C6 H6 118.8 . . ?
C23 C21 C22 120.1(4) . . ?
C20 C21 C23 118.1(4) . . ?
C20 C21 C22 121.8(5) . . ?
C18 C19 H19 120.8 . . ?
C18 C19 C20 118.5(4) . . ?
C20 C19 H19 120.8 . . ?
C17 C16 H16 120.4 . . ?
C17 C16 C15 119.3(4) . . ?
C15 C16 H16 120.4 . . ?
C12 C13 H13 120.2 . . ?
C12 C13 C14 119.5(4) . . ?
C14 C13 H13 120.2 . . ?
C21 C20 C19 122.1(4) . . ?
C21 C20 H20 118.9 . . ?
C19 C20 H20 118.9 . . ?
C16 C15 H15 119.6 . . ?
C14 C15 C16 120.8(4) . . ?
C14 C15 H15 119.6 . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.2(4) . . ?
C15 C14 H14 119.9 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 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 C10 C9 -114.6(3) . . . . ?
S1 C18 C24 C23 178.4(3) . . . . ?
S1 C18 C19 C20 -179.3(3) . . . . ?
O3 O4 C25 C28 -175.2(3) . . . . ?
O3 O4 C25 C26 69.9(4) . . . . ?
O3 O4 C25 C27 -50.8(4) . . . . ?
O3 C2 C9 C10 171.6(2) . . . . ?
O3 C2 C3 C4 -127.8(2) . . . . ?
O3 C2 C3 C8 57.5(4) . . . . ?
O1 S1 N3 C10 -37.5(3) . . . . ?
O1 S1 C18 C24 -161.5(2) . . . . ?
O1 S1 C18 C19 17.7(3) . . . . ?
O2 S1 N3 C10 -167.5(2) . . . . ?
O2 S1 C18 C24 -31.4(3) . . . . ?
O2 S1 C18 C19 147.8(3) . . . . ?
N2 C1 C2 O3 132.4(2) . . . . ?
N2 C1 C2 C9 -111.6(3) . . . . ?
N2 C1 C2 C3 7.3(3) . . . . ?
N2 C4 C3 C2 3.3(3) . . . . ?
N2 C4 C3 C8 178.6(3) . . . . ?
N2 C4 C5 C6 -179.1(3) . . . . ?
N3 S1 C18 C24 83.2(3) . . . . ?
N3 S1 C18 C19 -97.6(3) . . . . ?
O4 O3 C2 C1 -50.2(3) . . . . ?
O4 O3 C2 C9 -171.9(2) . . . . ?
O4 O3 C2 C3 64.7(3) . . . . ?
N1 C1 C2 O3 -49.7(3) . . . . ?
N1 C1 C2 C9 66.2(3) . . . . ?
N1 C1 C2 C3 -174.8(2) . . . . ?
C1 N2 C4 C3 1.4(3) . . . . ?
C1 N2 C4 C5 -178.6(3) . . . . ?
C1 N1 C11 C12 105.0(4) . . . . ?
C1 C2 C9 C10 49.9(3) . . . . ?
C1 C2 C3 C4 -5.8(3) . . . . ?
C1 C2 C3 C8 179.5(3) . . . . ?
C2 O3 O4 C25 -156.9(3) . . . . ?
C2 C9 C10 N3 169.9(2) . . . . ?
C2 C3 C8 C7 175.3(3) . . . . ?
C9 C2 C3 C4 113.6(3) . . . . ?
C9 C2 C3 C8 -61.1(4) . . . . ?
C4 N2 C1 N1 176.8(3) . . . . ?
C4 N2 C1 C2 -5.6(3) . . . . ?
C4 C3 C8 C7 1.3(5) . . . . ?
C4 C5 C6 C7 -0.4(6) . . . . ?
C3 C2 C9 C10 -61.6(3) . . . . ?
C3 C4 C5 C6 1.0(5) . . . . ?
C3 C8 C7 C6 -0.7(6) . . . . ?
C18 S1 N3 C10 77.6(2) . . . . ?
C18 C24 C23 C21 0.0(5) . . . . ?
C18 C19 C20 C21 1.9(7) . . . . ?
C12 C17 C16 C15 -1.6(6) . . . . ?
C12 C13 C14 C15 -1.0(8) . . . . ?
C8 C7 C6 C5 0.2(7) . . . . ?
C17 C12 C11 N1 -51.7(4) . . . . ?
C17 C12 C13 C14 -1.4(6) . . . . ?
C17 C16 C15 C14 -1.0(7) . . . . ?
C11 N1 C1 N2 -8.5(5) . . . . ?
C11 N1 C1 C2 173.9(3) . . . . ?
C11 C12 C17 C16 -173.4(3) . . . . ?
C11 C12 C13 C14 174.7(4) . . . . ?
C24 C18 C19 C20 -0.2(6) . . . . ?
C24 C23 C21 C20 1.6(6) . . . . ?
C24 C23 C21 C22 -178.1(4) . . . . ?
C5 C4 C3 C2 -176.7(3) . . . . ?
C5 C4 C3 C8 -1.4(5) . . . . ?
C23 C21 C20 C19 -2.6(7) . . . . ?
C19 C18 C24 C23 -0.8(5) . . . . ?
C16 C15 C14 C13 2.3(8) . . . . ?
C13 C12 C17 C16 2.7(5) . . . . ?
C13 C12 C11 N1 132.3(4) . . . . ?
C22 C21 C20 C19 177.1(5) . . . . ?

_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 1.550
_oxdiff_exptl_absorpt_empirical_full_min 0.476
