# Supplementary Information (SI) for ChemComm.
# 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_sg_7_59
_database_code_depnum_ccdc_archive 'CCDC 2410507'
loop_
_audit_author_name
_audit_author_address
'Christopher Pask'
;University of Leeds
United Kingdom
;
_audit_update_record             
;
2024-12-16 deposited with the CCDC.	2025-01-30 downloaded from the CCDC.
;
_audit_creation_date             2023-03-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.02.24 svn.rf166f9f3 for OlexSys, GUI svn.r6725)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H23 N O5 S'
_chemical_formula_sum            'C23 H23 N O5 S'
_chemical_formula_weight         425.48
_chemical_melting_point          ?
_chemical_oxdiff_formula         C23H23NO5S
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.5157(5)
_cell_length_b                   9.7021(5)
_cell_length_c                   11.1463(7)
_cell_angle_alpha                98.202(5)
_cell_angle_beta                 100.953(5)
_cell_angle_gamma                94.096(4)
_cell_volume                     994.82(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3820
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      72.4630
_cell_measurement_theta_min      4.0010
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.758
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.873
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.81a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
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    1.420
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             448
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 -3 6 0.0208
-2 3 -6 0.0208
6 2 -3 0.0429
-6 -2 3 0.0429
3 -6 -1 0.0299
-3 6 1 0.0299

_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
2.0286 -2.9587 5.8886 -0.3629 -0.3685 -0.8559
-2.0286 2.9587 -5.8886 0.3629 0.3685 0.8559
5.5227 2.2055 -2.8777 -0.2252 0.9361 -0.2703
-5.5227 -2.2055 2.8777 0.2252 -0.9361 0.2703
2.9725 -5.5890 -1.0399 -0.9929 -0.1165 0.0260
-2.9725 5.5890 1.0399 0.9929 0.1165 -0.0260

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_av_unetI/netI     0.0404
_diffrn_reflns_Laue_measured_fraction_full 0.952
_diffrn_reflns_Laue_measured_fraction_max 0.920
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7567
_diffrn_reflns_point_group_measured_fraction_full 0.952
_diffrn_reflns_point_group_measured_fraction_max 0.920
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.945
_diffrn_reflns_theta_min         4.092
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3095
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.920
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -48.00  -7.00   1.00    3.00    --  -38.50  35.00  17.00   41
  2  ω    -87.00 -52.00   1.00    3.00    --  -38.50 -35.00-139.00   35
  3  ω     -9.00  16.00   1.00    3.00    --   40.96 -35.00-139.00   25
  4  ω     67.00 105.00   1.00    3.00    --   40.96  35.00  17.00   38
  5  ω     84.00 109.00   1.00   12.00    --  103.10 -35.00-139.00   25
  6  ω     84.00 173.00   1.00   12.00    --  103.10  35.00  17.00   89
  7  ω    -63.00 -28.00   1.00    3.00    --  -38.50  63.00 145.20   35
  8  ω    -62.00  30.00   1.00    3.00    --  -38.50  57.00  30.00   92
  9  ω    -25.00  66.00   1.00    3.00    --   40.96 -57.00-150.00   91
 10  ω    -11.00  67.00   1.00    3.00    --   40.96 -65.00  90.00   78
 11  ω     31.00  58.00   1.00    3.00    --   40.96 -65.00-178.59   27
 12  ω     17.00  58.00   1.00    3.00    --   40.96  57.00  90.00   41
 13  ω    111.00 138.00   1.00   12.00    --  103.10  30.00-150.00   27
 14  ω     83.00 108.00   1.00   12.00    --  103.10  30.00-150.00   25
 15  ω     33.00  70.00   1.00   12.00    --  103.10 -30.00  30.00   37
 16  ω     72.00 100.00   1.00   12.00    --  103.10 -64.00 -99.54   28
 17  ω     72.00 121.00   1.00   12.00    --  103.10 -65.00 137.22   49
 18  ω     35.00 129.00   1.00   12.00    --  103.10 -65.00 173.07   94
 19  ω     67.00  95.00   1.00   12.00    --  103.10 -61.00   0.00   28
 20  ω     94.00 173.00   1.00   12.00    --  103.10  45.00 -60.00   79
 21  ω     83.00 134.00   1.00   12.00    --  103.10  45.00  60.00   51
 22  ω     62.00  92.00   1.00   12.00    --  103.10 -64.00-117.99   30
 23  ω     41.00 108.00   1.00   12.00    --  103.10 -65.00  81.17   67
 24  ω     82.00 173.00   1.00   12.00    --  103.10  45.00 -90.00   91
 25  ω     93.00 121.00   1.00   12.00    --  103.10 -30.00  30.00   28
 26  ω     60.00 112.00   1.00   12.00    --  103.10 -65.00 -59.91   52
 27  ω     62.00  95.00   1.00   12.00    --  103.10 -65.00  43.42   33
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0770638000
_diffrn_orient_matrix_UB_12      0.1309427000
_diffrn_orient_matrix_UB_13      0.0307198000
_diffrn_orient_matrix_UB_21      0.1058643000
_diffrn_orient_matrix_UB_22      0.0874044000
_diffrn_orient_matrix_UB_23      -0.0551262000
_diffrn_orient_matrix_UB_31      -0.1016318000
_diffrn_orient_matrix_UB_32      -0.0349134000
_diffrn_orient_matrix_UB_33      -0.1278803000
_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                3016
_reflns_number_total             3645
_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 1.171.42.81a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.81a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.81a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.536
_refine_diff_density_min         -0.351
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         3645
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0408
_refine_ls_restrained_S_all      1.028
_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)+(0.0582P)²+0.2903P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1012
_refine_ls_wR_factor_ref         0.1086
_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:
 C3(H3), C12(H12), C13(H13)
2.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C15(H15A,H15B)
2.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C9(H9), C18(H18), C19(H19), C21(H21), C22(H22)
2.d Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C23(H23A,H23B,H23C)
;
_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 0.23616(5) 0.57558(5) 0.74550(5) 0.01985(14) Uani 1 1 d . . . . .
O1 O 0.31632(15) 0.01419(14) 0.50842(13) 0.0206(3) Uani 1 1 d . . . . .
O2 O 0.30213(17) 0.52693(16) 0.36316(15) 0.0304(4) Uani 1 1 d . . . . .
O3 O 0.15442(15) 0.34275(14) 0.25543(13) 0.0213(3) Uani 1 1 d . . . . .
O4 O 0.14172(16) 0.60618(15) 0.63833(14) 0.0271(3) Uani 1 1 d . . . . .
O5 O 0.18377(16) 0.55727(15) 0.85518(14) 0.0268(3) Uani 1 1 d . . . . .
N1 N 0.30182(18) 0.42865(16) 0.70392(16) 0.0190(4) Uani 1 1 d . . . . .
C1 C 0.4078(2) 0.3828(2) 0.8009(2) 0.0248(4) Uani 1 1 d . . . . .
H1A H 0.3610 0.3539 0.8667 0.030 Uiso 1 1 calc R U . . .
H1B H 0.4850 0.4591 0.8386 0.030 Uiso 1 1 calc R U . . .
C2 C 0.4683(2) 0.2597(2) 0.7353(2) 0.0249(4) Uani 1 1 d . . . . .
H2A H 0.4261 0.1704 0.7531 0.030 Uiso 1 1 calc R U . . .
H2B H 0.5741 0.2664 0.7629 0.030 Uiso 1 1 calc R U . . .
C3 C 0.4278(2) 0.2671(2) 0.59603(19) 0.0194(4) Uani 1 1 d . . . . .
H3 H 0.5152 0.2727 0.5587 0.023 Uiso 1 1 calc R U . . .
C4 C 0.3163(2) 0.1567(2) 0.52152(19) 0.0192(4) Uani 1 1 d . . . . .
C5 C 0.1862(2) -0.0352(2) 0.42742(18) 0.0200(4) Uani 1 1 d . . . . .
C6 C 0.1390(2) -0.1749(2) 0.38678(19) 0.0227(4) Uani 1 1 d . . . . .
H6 H 0.1940 -0.2473 0.4123 0.027 Uiso 1 1 calc R U . . .
C7 C 0.0059(2) -0.2031(2) 0.3061(2) 0.0252(5) Uani 1 1 d . . . . .
H7 H -0.0315 -0.2976 0.2752 0.030 Uiso 1 1 calc R U . . .
C8 C -0.0739(2) -0.0956(2) 0.2696(2) 0.0248(5) Uani 1 1 d . . . . .
H8 H -0.1645 -0.1191 0.2146 0.030 Uiso 1 1 calc R U . . .
C9 C -0.0250(2) 0.0446(2) 0.31114(19) 0.0208(4) Uani 1 1 d . . . . .
H9 H -0.0803 0.1168 0.2855 0.025 Uiso 1 1 calc R U . . .
C10 C 0.1090(2) 0.0755(2) 0.39223(18) 0.0190(4) Uani 1 1 d . . . . .
C11 C 0.1995(2) 0.1998(2) 0.45611(18) 0.0186(4) Uani 1 1 d . . . . .
C12 C 0.2092(2) 0.35649(19) 0.47366(18) 0.0179(4) Uani 1 1 d . . . . .
H12 H 0.1214 0.3891 0.5012 0.022 Uiso 1 1 calc R U . . .
C13 C 0.3434(2) 0.39898(19) 0.58204(18) 0.0178(4) Uani 1 1 d . . . . .
H13 H 0.4062 0.4792 0.5670 0.021 Uiso 1 1 calc R U . . .
C14 C 0.2292(2) 0.4185(2) 0.35976(19) 0.0193(4) Uani 1 1 d . . . . .
C15 C 0.1609(2) 0.4015(2) 0.14319(19) 0.0248(5) Uani 1 1 d . . . . .
H15A H 0.2619 0.4150 0.1333 0.030 Uiso 1 1 calc R U . . .
H15B H 0.1218 0.4935 0.1481 0.030 Uiso 1 1 calc R U . . .
C16 C 0.0733(2) 0.3014(2) 0.0349(2) 0.0274(5) Uani 1 1 d . . . . .
H16A H 0.0750 0.3399 -0.0415 0.041 Uiso 1 1 calc R U . . .
H16B H -0.0262 0.2878 0.0460 0.041 Uiso 1 1 calc R U . . .
H16C H 0.1141 0.2113 0.0297 0.041 Uiso 1 1 calc R U . . .
C17 C 0.3803(2) 0.70986(19) 0.79007(18) 0.0187(4) Uani 1 1 d . . . . .
C18 C 0.4520(2) 0.7400(2) 0.91263(19) 0.0215(4) Uani 1 1 d . . . . .
H18 H 0.4224 0.6905 0.9727 0.026 Uiso 1 1 calc R U . . .
C19 C 0.5674(2) 0.8429(2) 0.9469(2) 0.0225(4) Uani 1 1 d . . . . .
H19 H 0.6163 0.8636 1.0310 0.027 Uiso 1 1 calc R U . . .
C20 C 0.6132(2) 0.9166(2) 0.8598(2) 0.0214(4) Uani 1 1 d . . . . .
C21 C 0.5374(2) 0.8862(2) 0.7379(2) 0.0227(4) Uani 1 1 d . . . . .
H21 H 0.5658 0.9367 0.6780 0.027 Uiso 1 1 calc R U . . .
C22 C 0.4210(2) 0.7837(2) 0.7016(2) 0.0227(4) Uani 1 1 d . . . . .
H22 H 0.3703 0.7643 0.6180 0.027 Uiso 1 1 calc R U . . .
C23 C 0.7400(2) 1.0265(2) 0.8981(2) 0.0279(5) Uani 1 1 d . . . . .
H23A H 0.7740 1.0386 0.9880 0.042 Uiso 1 1 calc R U . . .
H23B H 0.7111 1.1154 0.8744 0.042 Uiso 1 1 calc R U . . .
H23C H 0.8176 0.9971 0.8567 0.042 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 O4 1.4332(17) . ?
S1 O5 1.4337(15) . ?
S1 N1 1.6389(17) . ?
S1 C17 1.768(2) . ?
O1 C4 1.370(2) . ?
O1 C5 1.395(2) . ?
O2 C14 1.210(2) . ?
O3 C14 1.329(2) . ?
O3 C15 1.457(2) . ?
N1 C1 1.474(3) . ?
N1 C13 1.481(2) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.516(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.540(3) . ?
C3 H3 1.0000 . ?
C3 C4 1.487(3) . ?
C3 C13 1.569(3) . ?
C4 C11 1.337(3) . ?
C5 C6 1.380(3) . ?
C5 C10 1.403(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.391(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.395(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.389(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.401(3) . ?
C10 C11 1.441(3) . ?
C11 C12 1.498(3) . ?
C12 H12 1.0000 . ?
C12 C13 1.567(3) . ?
C12 C14 1.518(3) . ?
C13 H13 1.0000 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.504(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.386(3) . ?
C17 C22 1.394(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.387(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.400(3) . ?
C20 C21 1.392(3) . ?
C20 C23 1.506(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.392(3) . ?
C22 H22 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 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
O4 S1 O5 120.81(9) . . ?
O4 S1 N1 107.25(9) . . ?
O4 S1 C17 108.10(9) . . ?
O5 S1 N1 105.29(9) . . ?
O5 S1 C17 106.74(9) . . ?
N1 S1 C17 108.10(9) . . ?
C4 O1 C5 103.59(15) . . ?
C14 O3 C15 115.45(15) . . ?
C1 N1 S1 115.43(13) . . ?
C1 N1 C13 110.70(16) . . ?
C13 N1 S1 120.74(13) . . ?
N1 C1 H1A 110.7 . . ?
N1 C1 H1B 110.7 . . ?
N1 C1 C2 105.18(17) . . ?
H1A C1 H1B 108.8 . . ?
C2 C1 H1A 110.7 . . ?
C2 C1 H1B 110.7 . . ?
C1 C2 H2A 110.5 . . ?
C1 C2 H2B 110.5 . . ?
C1 C2 C3 106.20(17) . . ?
H2A C2 H2B 108.7 . . ?
C3 C2 H2A 110.5 . . ?
C3 C2 H2B 110.5 . . ?
C2 C3 H3 111.2 . . ?
C2 C3 C13 107.31(16) . . ?
C4 C3 C2 115.77(16) . . ?
C4 C3 H3 111.2 . . ?
C4 C3 C13 99.47(15) . . ?
C13 C3 H3 111.2 . . ?
O1 C4 C3 128.99(18) . . ?
C11 C4 O1 114.11(17) . . ?
C11 C4 C3 116.90(17) . . ?
O1 C5 C10 111.34(17) . . ?
C6 C5 O1 124.48(19) . . ?
C6 C5 C10 124.2(2) . . ?
C5 C6 H6 122.1 . . ?
C5 C6 C7 115.9(2) . . ?
C7 C6 H6 122.1 . . ?
C6 C7 H7 119.3 . . ?
C6 C7 C8 121.41(19) . . ?
C8 C7 H7 119.3 . . ?
C7 C8 H8 119.0 . . ?
C9 C8 C7 122.1(2) . . ?
C9 C8 H8 119.0 . . ?
C8 C9 H9 121.2 . . ?
C8 C9 C10 117.5(2) . . ?
C10 C9 H9 121.2 . . ?
C5 C10 C11 104.41(18) . . ?
C9 C10 C5 118.92(18) . . ?
C9 C10 C11 136.67(19) . . ?
C4 C11 C10 106.55(17) . . ?
C4 C11 C12 110.72(17) . . ?
C10 C11 C12 142.73(19) . . ?
C11 C12 H12 109.6 . . ?
C11 C12 C13 102.24(16) . . ?
C11 C12 C14 114.22(16) . . ?
C13 C12 H12 109.6 . . ?
C14 C12 H12 109.6 . . ?
C14 C12 C13 111.40(15) . . ?
N1 C13 C3 101.93(15) . . ?
N1 C13 C12 112.08(15) . . ?
N1 C13 H13 111.4 . . ?
C3 C13 H13 111.4 . . ?
C12 C13 C3 108.20(15) . . ?
C12 C13 H13 111.4 . . ?
O2 C14 O3 123.38(19) . . ?
O2 C14 C12 123.97(19) . . ?
O3 C14 C12 112.62(16) . . ?
O3 C15 H15A 110.1 . . ?
O3 C15 H15B 110.1 . . ?
O3 C15 C16 108.22(16) . . ?
H15A C15 H15B 108.4 . . ?
C16 C15 H15A 110.1 . . ?
C16 C15 H15B 110.1 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 S1 119.54(15) . . ?
C18 C17 C22 120.75(18) . . ?
C22 C17 S1 119.71(16) . . ?
C17 C18 H18 120.2 . . ?
C17 C18 C19 119.51(18) . . ?
C19 C18 H18 120.2 . . ?
C18 C19 H19 119.4 . . ?
C18 C19 C20 121.2(2) . . ?
C20 C19 H19 119.4 . . ?
C19 C20 C23 120.6(2) . . ?
C21 C20 C19 118.10(19) . . ?
C21 C20 C23 121.32(19) . . ?
C20 C21 H21 119.2 . . ?
C20 C21 C22 121.65(19) . . ?
C22 C21 H21 119.2 . . ?
C17 C22 H22 120.6 . . ?
C21 C22 C17 118.8(2) . . ?
C21 C22 H22 120.6 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 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 N1 C1 C2 -171.48(13) . . . . ?
S1 N1 C13 C3 168.58(12) . . . . ?
S1 N1 C13 C12 -75.94(18) . . . . ?
S1 C17 C18 C19 178.35(16) . . . . ?
S1 C17 C22 C21 -178.16(15) . . . . ?
O1 C4 C11 C10 0.5(2) . . . . ?
O1 C4 C11 C12 -178.93(15) . . . . ?
O1 C5 C6 C7 179.94(17) . . . . ?
O1 C5 C10 C9 -179.76(16) . . . . ?
O1 C5 C10 C11 0.3(2) . . . . ?
O4 S1 N1 C1 177.15(14) . . . . ?
O4 S1 N1 C13 39.56(16) . . . . ?
O4 S1 C17 C18 153.50(16) . . . . ?
O4 S1 C17 C22 -26.88(18) . . . . ?
O5 S1 N1 C1 -53.00(16) . . . . ?
O5 S1 N1 C13 169.42(14) . . . . ?
O5 S1 C17 C18 22.13(19) . . . . ?
O5 S1 C17 C22 -158.25(16) . . . . ?
N1 S1 C17 C18 -90.71(17) . . . . ?
N1 S1 C17 C22 88.91(17) . . . . ?
N1 C1 C2 C3 16.6(2) . . . . ?
C1 N1 C13 C3 29.21(19) . . . . ?
C1 N1 C13 C12 144.69(16) . . . . ?
C1 C2 C3 C4 -109.33(19) . . . . ?
C1 C2 C3 C13 0.7(2) . . . . ?
C2 C3 C4 O1 -57.1(3) . . . . ?
C2 C3 C4 C11 123.86(19) . . . . ?
C2 C3 C13 N1 -17.36(18) . . . . ?
C2 C3 C13 C12 -135.64(16) . . . . ?
C3 C4 C11 C10 179.74(16) . . . . ?
C3 C4 C11 C12 0.3(2) . . . . ?
C4 O1 C5 C6 179.97(18) . . . . ?
C4 O1 C5 C10 0.02(19) . . . . ?
C4 C3 C13 N1 103.54(16) . . . . ?
C4 C3 C13 C12 -14.74(18) . . . . ?
C4 C11 C12 C13 -9.8(2) . . . . ?
C4 C11 C12 C14 110.64(19) . . . . ?
C5 O1 C4 C3 -179.44(18) . . . . ?
C5 O1 C4 C11 -0.4(2) . . . . ?
C5 C6 C7 C8 -0.1(3) . . . . ?
C5 C10 C11 C4 -0.5(2) . . . . ?
C5 C10 C11 C12 178.7(2) . . . . ?
C6 C5 C10 C9 0.3(3) . . . . ?
C6 C5 C10 C11 -179.66(18) . . . . ?
C6 C7 C8 C9 0.2(3) . . . . ?
C7 C8 C9 C10 -0.1(3) . . . . ?
C8 C9 C10 C5 -0.2(3) . . . . ?
C8 C9 C10 C11 179.7(2) . . . . ?
C9 C10 C11 C4 179.6(2) . . . . ?
C9 C10 C11 C12 -1.2(4) . . . . ?
C10 C5 C6 C7 -0.1(3) . . . . ?
C10 C11 C12 C13 171.0(2) . . . . ?
C10 C11 C12 C14 -68.5(3) . . . . ?
C11 C12 C13 N1 -96.26(17) . . . . ?
C11 C12 C13 C3 15.34(18) . . . . ?
C11 C12 C14 O2 -144.0(2) . . . . ?
C11 C12 C14 O3 37.9(2) . . . . ?
C13 N1 C1 C2 -29.8(2) . . . . ?
C13 C3 C4 O1 -171.62(18) . . . . ?
C13 C3 C4 C11 9.3(2) . . . . ?
C13 C12 C14 O2 -28.7(3) . . . . ?
C13 C12 C14 O3 153.08(16) . . . . ?
C14 O3 C15 C16 178.88(17) . . . . ?
C14 C12 C13 N1 141.34(16) . . . . ?
C14 C12 C13 C3 -107.06(17) . . . . ?
C15 O3 C14 O2 -2.2(3) . . . . ?
C15 O3 C14 C12 175.94(15) . . . . ?
C17 S1 N1 C1 60.80(16) . . . . ?
C17 S1 N1 C13 -76.78(16) . . . . ?
C17 C18 C19 C20 -0.2(3) . . . . ?
C18 C17 C22 C21 1.5(3) . . . . ?
C18 C19 C20 C21 1.5(3) . . . . ?
C18 C19 C20 C23 -179.07(19) . . . . ?
C19 C20 C21 C22 -1.3(3) . . . . ?
C20 C21 C22 C17 -0.1(3) . . . . ?
C22 C17 C18 C19 -1.3(3) . . . . ?
C23 C20 C21 C22 179.26(19) . . . . ?

_olex2_date_sample_data_collection 2023-03-08
_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 1.303
_oxdiff_exptl_absorpt_empirical_full_min 0.805
####################################################################### 
# 
# 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_sg_8_94
_database_code_depnum_ccdc_archive 'CCDC 2410509'
loop_
_audit_author_name
_audit_author_address
'Christopher Pask'
;University of Leeds
United Kingdom
;
_audit_update_record             
;
2024-12-16 deposited with the CCDC.	2025-01-30 downloaded from the CCDC.
;
_audit_creation_date             2023-10-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H25 N O5'
_chemical_formula_sum            'C25 H25 N O5'
_chemical_formula_weight         419.46
_chemical_melting_point          ?
_chemical_oxdiff_formula         C25H25NO5
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'

_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                   13.8060(4)
_cell_length_b                   8.8682(3)
_cell_length_c                   18.6122(5)
_cell_angle_alpha                90
_cell_angle_beta                 108.601(3)
_cell_angle_gamma                90
_cell_volume                     2159.74(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4161
_cell_measurement_temperature    120.01(18)
_cell_measurement_theta_max      72.7230
_cell_measurement_theta_min      5.0460
_shelx_estimated_absorpt_T_max   0.971
_shelx_estimated_absorpt_T_min   0.886
_exptl_absorpt_coefficient_mu    0.733
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.774
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.81a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
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    1.290
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             888
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
7 0 5 0.0256
-7 0 -5 0.0256
-3 -5 6 0.0769
3 5 -6 0.0769
7 -2 -9 0.0201
-7 2 9 0.0201

_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
6.6431 0.2071 4.8081 0.0316 -0.0188 -0.9993
-6.6431 -0.2071 -4.8081 -0.0316 0.0188 0.9993
-2.7357 -4.9324 5.9482 0.7129 -0.7011 0.0135
2.7357 4.9324 -5.9482 -0.7129 0.7011 -0.0135
6.9507 -1.7649 -9.3080 -0.8144 -0.5410 -0.2098
-6.9507 1.7649 9.3080 0.8144 0.5410 0.2098

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_av_unetI/netI     0.0472
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            12193
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.052
_diffrn_reflns_theta_min         3.378
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.01(18)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3095
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -89.00 -56.00   1.00   15.00    --  -38.50 142.00 -46.00   33
  2  ω    -89.00 -35.00   1.00   15.00    --  -38.50 128.00 142.00   54
  3  ω     56.00  81.00   1.00   60.00    --  103.10-142.00-103.00   25
  4  ω     51.00  76.00   1.00   60.00    --  103.10-128.00  67.00   25
  5  ω     98.00 171.00   1.00   60.00    --  103.10 128.00 142.00   73
  6  ω     89.00 163.00   1.00   60.00    --  103.10 142.00 -46.00   74
  7  ω    -54.00  -7.00   1.00   15.00    --  -38.50 125.00 -60.00   47
  8  ω   -110.00 -18.00   1.00   15.00    --  -38.50 -37.00-150.00   92
  9  ω     19.00 108.00   1.00   15.00    --   42.71  57.00  60.00   89
 10  ω     75.00 102.00   1.00   60.00    --  103.10-125.00 120.00   27
 11  ω     83.00 176.00   1.00   60.00    --  103.10  30.00 -30.00   93
 12  ω    105.00 173.00   1.00   60.00    --  103.10  77.00-120.00   68
 13  ω     27.00 107.00   1.00   60.00    --  103.10 -94.00-120.00   80
 14  ω     43.00 118.00   1.00   60.00    --  103.10 -45.00-120.00   75
 15  ω     87.00 112.00   1.00   60.00    --  103.10-125.00-180.00   25
 16  ω     78.00 107.00   1.00   60.00    --  103.10 -94.00  30.00   29
 17  ω    139.00 174.00   1.00   60.00    --  103.10  77.00  30.00   35
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0410046000
_diffrn_orient_matrix_UB_12      -0.0433018000
_diffrn_orient_matrix_UB_13      0.0650898000
_diffrn_orient_matrix_UB_21      -0.0175964000
_diffrn_orient_matrix_UB_22      0.1677812000
_diffrn_orient_matrix_UB_23      0.0131669000
_diffrn_orient_matrix_UB_31      -0.1089867000
_diffrn_orient_matrix_UB_32      -0.0107881000
_diffrn_orient_matrix_UB_33      -0.0567960000
_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                3255
_reflns_number_total             4192
_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 1.171.42.81a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.81a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.81a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.500
_refine_diff_density_min         -0.220
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         4192
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0689
_refine_ls_R_factor_gt           0.0501
_refine_ls_restrained_S_all      1.026
_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)+(0.0569P)²+0.8777P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1183
_refine_ls_wR_factor_ref         0.1295
_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:
 C10(H10), C11(H11)
2.b Secondary CH2 refined with riding coordinates:
 C24(H24A,H24B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C13(H13), C14(H14), C15(H15), C16(H16)
2.d Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C25(H25A,H25B,
 H25C)
;
_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
O1 O 0.32659(11) 0.53900(17) 0.62950(8) 0.0282(3) Uani 1 1 d . . . . .
O2 O 0.17762(11) 0.39581(18) 0.28672(7) 0.0303(3) Uani 1 1 d . . . . .
O3 O 0.26966(11) 0.56761(18) 0.37192(7) 0.0277(3) Uani 1 1 d . . . . .
O4 O 0.46437(11) 0.12428(19) 0.71715(8) 0.0318(4) Uani 1 1 d . . . . .
O5 O 0.41740(10) 0.02746(18) 0.59935(8) 0.0285(3) Uani 1 1 d . . . . .
N1 N 0.24000(12) 0.3413(2) 0.41318(8) 0.0226(4) Uani 1 1 d . . . . .
C1 C 0.18325(14) 0.2110(2) 0.41386(10) 0.0227(4) Uani 1 1 d . . . . .
C2 C 0.10806(15) 0.1383(2) 0.35604(11) 0.0256(4) Uani 1 1 d . . . . .
H2 H 0.0905 0.1715 0.3049 0.031 Uiso 1 1 calc R U . . .
C3 C 0.05999(16) 0.0161(2) 0.37589(12) 0.0293(5) Uani 1 1 d . . . . .
H3 H 0.0080 -0.0352 0.3376 0.035 Uiso 1 1 calc R U . . .
C4 C 0.08599(16) -0.0343(3) 0.45101(12) 0.0306(5) Uani 1 1 d . . . . .
H4 H 0.0516 -0.1189 0.4628 0.037 Uiso 1 1 calc R U . . .
C5 C 0.16127(15) 0.0379(3) 0.50834(11) 0.0274(4) Uani 1 1 d . . . . .
H5 H 0.1787 0.0035 0.5592 0.033 Uiso 1 1 calc R U . . .
C6 C 0.21095(14) 0.1615(2) 0.49001(10) 0.0222(4) Uani 1 1 d . . . . .
C7 C 0.28820(13) 0.2645(2) 0.53484(10) 0.0221(4) Uani 1 1 d . . . . .
C8 C 0.30252(13) 0.3717(2) 0.48764(10) 0.0222(4) Uani 1 1 d . . . . .
H8 H 0.3479 0.4549 0.5025 0.027 Uiso 1 1 calc R U . . .
C9 C 0.34154(14) 0.2566(2) 0.61800(10) 0.0239(4) Uani 1 1 d . . . . .
C10 C 0.36912(15) 0.4004(2) 0.66511(11) 0.0265(4) Uani 1 1 d . . . . .
H10 H 0.4361 0.4041 0.7068 0.032 Uiso 1 1 calc R U . . .
C11 C 0.28593(15) 0.3054(3) 0.67633(10) 0.0258(4) Uani 1 1 d . . . . .
H11 H 0.2967 0.2481 0.7245 0.031 Uiso 1 1 calc R U . . .
C12 C 0.19333(15) 0.3994(2) 0.64403(10) 0.0252(4) Uani 1 1 d . . . . .
C13 C 0.09210(15) 0.3786(3) 0.64015(11) 0.0287(5) Uani 1 1 d . . . . .
H13 H 0.0712 0.2901 0.6599 0.034 Uiso 1 1 calc R U . . .
C14 C 0.02216(17) 0.4914(3) 0.60654(12) 0.0329(5) Uani 1 1 d . . . . .
H14 H -0.0474 0.4801 0.6037 0.039 Uiso 1 1 calc R U . . .
C15 C 0.05274(17) 0.6203(3) 0.57714(12) 0.0329(5) Uani 1 1 d . . . . .
H15 H 0.0033 0.6947 0.5537 0.039 Uiso 1 1 calc R U . . .
C16 C 0.15392(17) 0.6428(3) 0.58124(11) 0.0299(5) Uani 1 1 d . . . . .
H16 H 0.1750 0.7305 0.5610 0.036 Uiso 1 1 calc R U . . .
C17 C 0.22252(15) 0.5304(2) 0.61649(10) 0.0255(4) Uani 1 1 d . . . . .
C18 C 0.22517(14) 0.4353(2) 0.35013(10) 0.0235(4) Uani 1 1 d . . . . .
C19 C 0.25956(15) 0.6900(3) 0.31459(11) 0.0287(5) Uani 1 1 d . . . . .
C20 C 0.3141(2) 0.8208(3) 0.36354(14) 0.0445(6) Uani 1 1 d . . . . .
H20A H 0.2805 0.8441 0.4013 0.067 Uiso 1 1 calc R U . . .
H20B H 0.3115 0.9095 0.3315 0.067 Uiso 1 1 calc R U . . .
H20C H 0.3855 0.7933 0.3894 0.067 Uiso 1 1 calc R U . . .
C21 C 0.14764(16) 0.7279(3) 0.27690(12) 0.0323(5) Uani 1 1 d . . . . .
H21A H 0.1142 0.6454 0.2430 0.048 Uiso 1 1 calc R U . . .
H21B H 0.1419 0.8211 0.2475 0.048 Uiso 1 1 calc R U . . .
H21C H 0.1145 0.7417 0.3158 0.048 Uiso 1 1 calc R U . . .
C22 C 0.31246(18) 0.6412(3) 0.25838(14) 0.0421(6) Uani 1 1 d . . . . .
H22A H 0.3802 0.6006 0.2859 0.063 Uiso 1 1 calc R U . . .
H22B H 0.3198 0.7281 0.2280 0.063 Uiso 1 1 calc R U . . .
H22C H 0.2716 0.5632 0.2249 0.063 Uiso 1 1 calc R U . . .
C23 C 0.41451(14) 0.1319(3) 0.65056(11) 0.0251(4) Uani 1 1 d . . . . .
C24 C 0.48030(16) -0.1052(3) 0.62994(12) 0.0312(5) Uani 1 1 d . . . . .
H24A H 0.4509 -0.1620 0.6639 0.037 Uiso 1 1 calc R U . . .
H24B H 0.5505 -0.0738 0.6595 0.037 Uiso 1 1 calc R U . . .
C25 C 0.4824(2) -0.2022(3) 0.56454(14) 0.0487(7) Uani 1 1 d . . . . .
H25A H 0.5161 -0.1476 0.5333 0.073 Uiso 1 1 calc R U . . .
H25B H 0.4123 -0.2274 0.5338 0.073 Uiso 1 1 calc R U . . .
H25C H 0.5203 -0.2952 0.5837 0.073 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
O1 C10 1.430(3) . ?
O1 C17 1.381(2) . ?
O2 C18 1.205(2) . ?
O3 C18 1.327(3) . ?
O3 C19 1.497(2) . ?
O4 C23 1.213(2) . ?
O5 C23 1.338(3) . ?
O5 C24 1.465(3) . ?
N1 C1 1.398(3) . ?
N1 C8 1.405(2) . ?
N1 C18 1.400(3) . ?
C1 C2 1.392(3) . ?
C1 C6 1.415(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.382(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.401(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.386(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.392(3) . ?
C6 C7 1.449(3) . ?
C7 C8 1.351(3) . ?
C7 C9 1.489(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.526(3) . ?
C9 C11 1.577(3) . ?
C9 C23 1.489(3) . ?
C10 H10 1.0000 . ?
C10 C11 1.492(3) . ?
C11 H11 1.0000 . ?
C11 C12 1.483(3) . ?
C12 C13 1.389(3) . ?
C12 C17 1.380(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.392(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.390(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.389(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.387(3) . ?
C19 C20 1.518(3) . ?
C19 C21 1.517(3) . ?
C19 C22 1.518(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.499(3) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 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
C17 O1 C10 106.49(16) . . ?
C18 O3 C19 119.66(15) . . ?
C23 O5 C24 115.30(15) . . ?
C1 N1 C8 108.61(16) . . ?
C1 N1 C18 124.52(16) . . ?
C18 N1 C8 126.31(18) . . ?
N1 C1 C6 106.99(16) . . ?
C2 C1 N1 131.09(18) . . ?
C2 C1 C6 121.82(19) . . ?
C1 C2 H2 121.3 . . ?
C3 C2 C1 117.38(18) . . ?
C3 C2 H2 121.3 . . ?
C2 C3 H3 119.2 . . ?
C2 C3 C4 121.67(19) . . ?
C4 C3 H3 119.2 . . ?
C3 C4 H4 119.6 . . ?
C5 C4 C3 120.8(2) . . ?
C5 C4 H4 119.6 . . ?
C4 C5 H5 120.6 . . ?
C4 C5 C6 118.82(18) . . ?
C6 C5 H5 120.6 . . ?
C1 C6 C7 107.17(18) . . ?
C5 C6 C1 119.53(18) . . ?
C5 C6 C7 133.23(17) . . ?
C6 C7 C9 126.73(18) . . ?
C8 C7 C6 107.62(16) . . ?
C8 C7 C9 125.65(18) . . ?
N1 C8 H8 125.2 . . ?
C7 C8 N1 109.57(18) . . ?
C7 C8 H8 125.2 . . ?
C7 C9 C10 120.53(18) . . ?
C7 C9 C11 120.99(16) . . ?
C7 C9 C23 120.29(18) . . ?
C10 C9 C11 57.45(13) . . ?
C23 C9 C10 112.02(15) . . ?
C23 C9 C11 109.80(15) . . ?
O1 C10 C9 117.50(15) . . ?
O1 C10 H10 118.2 . . ?
O1 C10 C11 109.24(16) . . ?
C9 C10 H10 118.2 . . ?
C11 C10 C9 63.01(13) . . ?
C11 C10 H10 118.2 . . ?
C9 C11 H11 120.8 . . ?
C10 C11 C9 59.54(13) . . ?
C10 C11 H11 120.8 . . ?
C12 C11 C9 114.91(16) . . ?
C12 C11 C10 103.20(18) . . ?
C12 C11 H11 120.8 . . ?
C13 C12 C11 132.0(2) . . ?
C17 C12 C11 107.90(18) . . ?
C17 C12 C13 120.04(19) . . ?
C12 C13 H13 121.0 . . ?
C12 C13 C14 118.0(2) . . ?
C14 C13 H13 121.0 . . ?
C13 C14 H14 119.6 . . ?
C15 C14 C13 120.9(2) . . ?
C15 C14 H14 119.6 . . ?
C14 C15 H15 119.2 . . ?
C16 C15 C14 121.5(2) . . ?
C16 C15 H15 119.2 . . ?
C15 C16 H16 121.8 . . ?
C17 C16 C15 116.5(2) . . ?
C17 C16 H16 121.8 . . ?
O1 C17 C16 123.92(19) . . ?
C12 C17 O1 113.09(18) . . ?
C12 C17 C16 122.96(19) . . ?
O2 C18 O3 127.64(19) . . ?
O2 C18 N1 122.4(2) . . ?
O3 C18 N1 109.91(16) . . ?
O3 C19 C20 102.16(16) . . ?
O3 C19 C21 109.86(16) . . ?
O3 C19 C22 109.17(18) . . ?
C21 C19 C20 110.2(2) . . ?
C21 C19 C22 112.81(18) . . ?
C22 C19 C20 112.1(2) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O4 C23 O5 123.6(2) . . ?
O4 C23 C9 123.2(2) . . ?
O5 C23 C9 113.22(16) . . ?
O5 C24 H24A 110.1 . . ?
O5 C24 H24B 110.1 . . ?
O5 C24 C25 107.95(17) . . ?
H24A C24 H24B 108.4 . . ?
C25 C24 H24A 110.1 . . ?
C25 C24 H24B 110.1 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 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
O1 C10 C11 C9 111.78(17) . . . . ?
O1 C10 C11 C12 0.4(2) . . . . ?
N1 C1 C2 C3 -175.2(2) . . . . ?
N1 C1 C6 C5 176.10(17) . . . . ?
N1 C1 C6 C7 -1.4(2) . . . . ?
C1 N1 C8 C7 0.8(2) . . . . ?
C1 N1 C18 O2 -16.4(3) . . . . ?
C1 N1 C18 O3 163.13(17) . . . . ?
C1 C2 C3 C4 -0.5(3) . . . . ?
C1 C6 C7 C8 1.9(2) . . . . ?
C1 C6 C7 C9 -179.04(18) . . . . ?
C2 C1 C6 C5 -0.8(3) . . . . ?
C2 C1 C6 C7 -178.23(18) . . . . ?
C2 C3 C4 C5 0.2(3) . . . . ?
C3 C4 C5 C6 -0.1(3) . . . . ?
C4 C5 C6 C1 0.4(3) . . . . ?
C4 C5 C6 C7 177.1(2) . . . . ?
C5 C6 C7 C8 -175.1(2) . . . . ?
C5 C6 C7 C9 4.0(4) . . . . ?
C6 C1 C2 C3 0.8(3) . . . . ?
C6 C7 C8 N1 -1.6(2) . . . . ?
C6 C7 C9 C10 -143.8(2) . . . . ?
C6 C7 C9 C11 -75.8(3) . . . . ?
C6 C7 C9 C23 68.2(3) . . . . ?
C7 C9 C10 O1 10.7(3) . . . . ?
C7 C9 C10 C11 109.43(19) . . . . ?
C7 C9 C11 C10 -108.6(2) . . . . ?
C7 C9 C11 C12 -17.6(3) . . . . ?
C7 C9 C23 O4 175.73(19) . . . . ?
C7 C9 C23 O5 -5.9(3) . . . . ?
C8 N1 C1 C2 176.9(2) . . . . ?
C8 N1 C1 C6 0.4(2) . . . . ?
C8 N1 C18 O2 173.12(19) . . . . ?
C8 N1 C18 O3 -7.3(3) . . . . ?
C8 C7 C9 C10 35.2(3) . . . . ?
C8 C7 C9 C11 103.2(2) . . . . ?
C8 C7 C9 C23 -112.9(2) . . . . ?
C9 C7 C8 N1 179.26(17) . . . . ?
C9 C10 C11 C12 -111.34(16) . . . . ?
C9 C11 C12 C13 121.2(2) . . . . ?
C9 C11 C12 C17 -61.0(2) . . . . ?
C10 O1 C17 C12 2.9(2) . . . . ?
C10 O1 C17 C16 -178.74(18) . . . . ?
C10 C9 C11 C12 91.1(2) . . . . ?
C10 C9 C23 O4 25.2(3) . . . . ?
C10 C9 C23 O5 -156.45(17) . . . . ?
C10 C11 C12 C13 -176.6(2) . . . . ?
C10 C11 C12 C17 1.2(2) . . . . ?
C11 C9 C10 O1 -98.73(19) . . . . ?
C11 C9 C23 O4 -36.7(3) . . . . ?
C11 C9 C23 O5 141.66(17) . . . . ?
C11 C12 C13 C14 178.9(2) . . . . ?
C11 C12 C17 O1 -2.6(2) . . . . ?
C11 C12 C17 C16 178.96(18) . . . . ?
C12 C13 C14 C15 0.6(3) . . . . ?
C13 C12 C17 O1 175.47(17) . . . . ?
C13 C12 C17 C16 -2.9(3) . . . . ?
C13 C14 C15 C16 -1.1(3) . . . . ?
C14 C15 C16 C17 -0.3(3) . . . . ?
C15 C16 C17 O1 -175.87(18) . . . . ?
C15 C16 C17 C12 2.3(3) . . . . ?
C17 O1 C10 C9 66.9(2) . . . . ?
C17 O1 C10 C11 -2.0(2) . . . . ?
C17 C12 C13 C14 1.4(3) . . . . ?
C18 O3 C19 C20 176.25(18) . . . . ?
C18 O3 C19 C21 59.3(2) . . . . ?
C18 O3 C19 C22 -64.9(2) . . . . ?
C18 N1 C1 C2 5.0(3) . . . . ?
C18 N1 C1 C6 -171.48(17) . . . . ?
C18 N1 C8 C7 172.50(18) . . . . ?
C19 O3 C18 O2 2.6(3) . . . . ?
C19 O3 C18 N1 -176.92(16) . . . . ?
C23 O5 C24 C25 -174.87(19) . . . . ?
C23 C9 C10 O1 161.18(16) . . . . ?
C23 C9 C10 C11 -100.10(18) . . . . ?
C23 C9 C11 C10 104.06(18) . . . . ?
C23 C9 C11 C12 -164.85(18) . . . . ?
C24 O5 C23 O4 4.2(3) . . . . ?
C24 O5 C23 C9 -174.14(16) . . . . ?

_olex2_date_sample_data_collection 2023-10-10
_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 1.721
_oxdiff_exptl_absorpt_empirical_full_min 0.640
####################################################################### 
# 
# 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_sg_7_60
_database_code_depnum_ccdc_archive 'CCDC 2410508'
loop_
_audit_author_name
_audit_author_address
'Christopher Pask'
;University of Leeds
United Kingdom
;
_audit_update_record             
;
2024-12-16 deposited with the CCDC.	2025-01-30 downloaded from the CCDC.
;
_audit_creation_date             2023-03-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.02.24 svn.rf166f9f3 for OlexSys, GUI svn.r6725)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H23 N O5 S'
_chemical_formula_sum            'C23 H23 N O5 S'
_chemical_formula_weight         425.48
_chemical_melting_point          ?
_chemical_oxdiff_formula         C23H23NO5S
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.5020(7)
_cell_length_b                   10.1598(8)
_cell_length_c                   12.2054(9)
_cell_angle_alpha                66.075(7)
_cell_angle_beta                 69.398(7)
_cell_angle_gamma                75.945(7)
_cell_volume                     1001.24(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4650
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      72.4300
_cell_measurement_theta_min      4.1210
_shelx_estimated_absorpt_T_max   0.873
_shelx_estimated_absorpt_T_min   0.756
_exptl_absorpt_coefficient_mu    1.747
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.674
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.81a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
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    1.411
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             448
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 7 0.0290
1 1 -6 0.0856
-3 -6 -4 0.0757
3 6 4 0.0757
-5 3 0 0.0187
5 -2 2 0.0615
-4 3 -4 0.0342
4 -3 3 0.0508

_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.9672 0.3244 6.6237 -0.7619 0.0947 -0.6407
1.4679 0.6514 -5.9603 0.6808 0.0015 0.7324
-3.2232 -6.2681 -4.2222 0.5164 -0.6176 -0.5932
3.2232 6.2681 4.2222 -0.5164 0.6176 0.5932
-4.7861 2.7924 -0.4887 0.2492 0.8554 -0.4541
4.9303 -2.4851 1.5280 -0.3742 -0.8291 0.4154
-3.7335 2.5703 -4.2122 0.6611 0.7500 -0.0227
4.4059 -2.5281 3.2688 -0.5679 -0.7988 0.1983

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_av_unetI/netI     0.0378
_diffrn_reflns_Laue_measured_fraction_full 0.962
_diffrn_reflns_Laue_measured_fraction_max 0.937
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10649
_diffrn_reflns_point_group_measured_fraction_full 0.962
_diffrn_reflns_point_group_measured_fraction_max 0.937
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.911
_diffrn_reflns_theta_min         4.135
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3095
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -107.00 -12.00   1.00    1.00    --  -38.50 -64.00 174.35   95
  2  ω     16.00 111.00   1.00    1.00    --   42.46  62.00 122.82   95
  3  ω     22.00 114.00   1.00    1.00    --   42.46  37.00 -90.00   92
  4  ω    -26.00  68.00   1.00    1.00    --   42.46 -57.00 150.00   94
  5  ω    -26.00  69.00   1.00    1.00    --   42.46 -63.00 -55.53   95
  6  ω     15.00 111.00   1.00    1.00    --   42.46  65.00  88.07   96
  7  ω     35.00 130.00   1.00    1.00    --  103.10 -63.00-168.61   95
  8  ω     34.00 130.00   1.00    1.00    --  103.10 -65.00-144.70   96
  9  ω     34.00 130.00   1.00    1.00    --  103.10 -65.00 120.08   96
 10  ω     25.00 143.00   1.00    1.00    --  103.10 -15.00  30.00  118
 11  ω     81.00 173.00   1.00    1.00    --  103.10  45.00-150.00   92
 12  ω     34.00 130.00   1.00    1.00    --  103.10 -64.00-118.44   96
 13  ω     34.00 130.00   1.00    1.00    --  103.10 -65.00  72.09   96
 14  ω     34.00 130.00   1.00    1.00    --  103.10 -64.00  28.95   96
 15  ω     66.00  93.00   1.00    1.00    --  103.10 -65.00  61.46   27
 16  ω     83.00 175.00   1.00    1.00    --  103.10  30.00  30.00   92
 17  ω     30.00 121.00   1.00    1.00    --  103.10 -30.00-150.00   91
 18  ω     50.00 121.00   1.00    1.00    --  103.10 -64.00 -73.22   71
 19  ω     60.00  88.00   1.00    1.00    --  103.10 -64.00  -7.92   28
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0312069000
_diffrn_orient_matrix_UB_12      0.0147085000
_diffrn_orient_matrix_UB_13      -0.1203062000
_diffrn_orient_matrix_UB_21      -0.0908573000
_diffrn_orient_matrix_UB_22      0.1494989000
_diffrn_orient_matrix_UB_23      -0.0062944000
_diffrn_orient_matrix_UB_31      0.1455638000
_diffrn_orient_matrix_UB_32      0.0730387000
_diffrn_orient_matrix_UB_33      -0.0790546000
_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                3101
_reflns_number_total             3746
_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 1.171.42.81a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.81a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.81a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.377
_refine_diff_density_min         -0.584
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         3746
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0451
_refine_ls_restrained_S_all      1.056
_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+0.4886P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1155
_refine_ls_wR_factor_ref         0.1265
_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:
 C3(H3), C4(H4), C13(H13)
2.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C15(H15A,H15B)
2.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C9(H9), C18(H18), C19(H19), C21(H21), C22(H22)
2.d Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C23(H23A,H23B,H23C)
;
_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 0.26204(6) 0.39375(6) 0.84236(5) 0.02453(16) Uani 1 1 d . . . . .
O1 O 0.24752(17) 0.91319(16) 0.37230(14) 0.0274(3) Uani 1 1 d . . . . .
O2 O 0.15084(17) 0.40047(16) 0.42662(14) 0.0283(4) Uani 1 1 d . . . . .
O3 O 0.29030(17) 0.28336(15) 0.56185(14) 0.0250(3) Uani 1 1 d . . . . .
O4 O 0.38169(18) 0.28741(17) 0.80841(14) 0.0307(4) Uani 1 1 d . . . . .
O5 O 0.13152(18) 0.34868(17) 0.94715(14) 0.0294(4) Uani 1 1 d . . . . .
N1 N 0.19766(19) 0.48532(19) 0.72010(16) 0.0220(4) Uani 1 1 d . . . . .
C1 C 0.0749(2) 0.6069(2) 0.7274(2) 0.0242(4) Uani 1 1 d . . . . .
H1A H 0.0261 0.6008 0.8153 0.029 Uiso 1 1 calc R U . . .
H1B H -0.0031 0.6047 0.6918 0.029 Uiso 1 1 calc R U . . .
C2 C 0.1525(2) 0.7471(2) 0.6501(2) 0.0268(5) Uani 1 1 d . . . . .
H2A H 0.0896 0.8210 0.5986 0.032 Uiso 1 1 calc R U . . .
H2B H 0.1673 0.7875 0.7062 0.032 Uiso 1 1 calc R U . . .
C3 C 0.3069(2) 0.7049(2) 0.56561(19) 0.0233(4) Uani 1 1 d . . . . .
H3 H 0.3931 0.7253 0.5831 0.028 Uiso 1 1 calc R U . . .
C4 C 0.3203(2) 0.7680(2) 0.4258(2) 0.0239(4) Uani 1 1 d . . . . .
H4 H 0.4297 0.7617 0.3773 0.029 Uiso 1 1 calc R U . . .
C5 C 0.1762(2) 0.9007(2) 0.2974(2) 0.0256(5) Uani 1 1 d . . . . .
C6 C 0.1094(3) 1.0181(2) 0.2167(2) 0.0305(5) Uani 1 1 d . . . . .
H6 H 0.1170 1.1148 0.2047 0.037 Uiso 1 1 calc R U . . .
C7 C 0.0311(3) 0.9892(3) 0.1541(2) 0.0326(5) Uani 1 1 d . . . . .
H7 H -0.0145 1.0679 0.0971 0.039 Uiso 1 1 calc R U . . .
C8 C 0.0171(3) 0.8474(3) 0.1723(2) 0.0307(5) Uani 1 1 d . . . . .
H8 H -0.0407 0.8311 0.1304 0.037 Uiso 1 1 calc R U . . .
C9 C 0.0873(2) 0.7302(3) 0.25131(19) 0.0271(5) Uani 1 1 d . . . . .
H9 H 0.0794 0.6337 0.2630 0.032 Uiso 1 1 calc R U . . .
C10 C 0.1696(2) 0.7571(2) 0.31302(19) 0.0247(4) Uani 1 1 d . . . . .
C11 C 0.2436(2) 0.6677(2) 0.40884(19) 0.0230(4) Uani 1 1 d . . . . .
C12 C 0.2548(2) 0.5345(2) 0.49517(19) 0.0217(4) Uani 1 1 d . . . . .
C13 C 0.3106(2) 0.5390(2) 0.59641(19) 0.0229(4) Uani 1 1 d . . . . .
H13 H 0.4140 0.4853 0.5958 0.027 Uiso 1 1 calc R U . . .
C14 C 0.2224(2) 0.4022(2) 0.49112(18) 0.0216(4) Uani 1 1 d . . . . .
C15 C 0.2751(3) 0.1461(2) 0.5580(2) 0.0269(5) Uani 1 1 d . . . . .
H15A H 0.3178 0.1454 0.4717 0.032 Uiso 1 1 calc R U . . .
H15B H 0.1672 0.1300 0.5881 0.032 Uiso 1 1 calc R U . . .
C16 C 0.3617(3) 0.0309(2) 0.6426(2) 0.0298(5) Uani 1 1 d . . . . .
H16A H 0.4687 0.0467 0.6101 0.045 Uiso 1 1 calc R U . . .
H16B H 0.3524 -0.0648 0.6461 0.045 Uiso 1 1 calc R U . . .
H16C H 0.3206 0.0356 0.7269 0.045 Uiso 1 1 calc R U . . .
C17 C 0.3415(2) 0.5152(2) 0.86701(19) 0.0237(4) Uani 1 1 d . . . . .
C18 C 0.4951(2) 0.5311(3) 0.8126(2) 0.0291(5) Uani 1 1 d . . . . .
H18 H 0.5589 0.4719 0.7666 0.035 Uiso 1 1 calc R U . . .
C19 C 0.5542(3) 0.6336(3) 0.8260(2) 0.0328(5) Uani 1 1 d . . . . .
H19 H 0.6591 0.6438 0.7891 0.039 Uiso 1 1 calc R U . . .
C20 C 0.4628(3) 0.7221(3) 0.8926(2) 0.0306(5) Uani 1 1 d . . . . .
C21 C 0.3095(3) 0.7038(2) 0.9469(2) 0.0269(5) Uani 1 1 d . . . . .
H21 H 0.2459 0.7632 0.9929 0.032 Uiso 1 1 calc R U . . .
C22 C 0.2478(3) 0.6012(2) 0.9356(2) 0.0267(5) Uani 1 1 d . . . . .
H22 H 0.1434 0.5895 0.9739 0.032 Uiso 1 1 calc R U . . .
C23 C 0.5271(3) 0.8351(3) 0.9057(2) 0.0434(6) Uani 1 1 d . . . . .
H23A H 0.6225 0.7929 0.9271 0.065 Uiso 1 1 calc R U . . .
H23B H 0.4549 0.8685 0.9721 0.065 Uiso 1 1 calc R U . . .
H23C H 0.5457 0.9174 0.8266 0.065 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 O4 1.4375(16) . ?
S1 O5 1.4381(16) . ?
S1 N1 1.6452(17) . ?
S1 C17 1.760(2) . ?
O1 C4 1.457(2) . ?
O1 C5 1.372(3) . ?
O2 C14 1.215(2) . ?
O3 C14 1.337(2) . ?
O3 C15 1.457(2) . ?
N1 C1 1.487(3) . ?
N1 C13 1.485(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.547(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.546(3) . ?
C3 H3 1.0000 . ?
C3 C4 1.530(3) . ?
C3 C13 1.566(3) . ?
C4 H4 1.0000 . ?
C4 C11 1.500(3) . ?
C5 C6 1.384(3) . ?
C5 C10 1.407(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.382(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.399(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.389(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.392(3) . ?
C10 C11 1.447(3) . ?
C11 C12 1.343(3) . ?
C12 C13 1.526(3) . ?
C12 C14 1.473(3) . ?
C13 H13 1.0000 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.505(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.394(3) . ?
C17 C22 1.395(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.382(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.394(3) . ?
C20 C21 1.395(3) . ?
C20 C23 1.509(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.387(3) . ?
C22 H22 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 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
O4 S1 O5 120.12(10) . . ?
O4 S1 N1 106.59(9) . . ?
O4 S1 C17 108.09(10) . . ?
O5 S1 N1 106.01(9) . . ?
O5 S1 C17 107.95(9) . . ?
N1 S1 C17 107.49(9) . . ?
C5 O1 C4 105.10(15) . . ?
C14 O3 C15 116.01(16) . . ?
C1 N1 S1 118.37(13) . . ?
C13 N1 S1 117.48(13) . . ?
C13 N1 C1 106.54(16) . . ?
N1 C1 H1A 110.6 . . ?
N1 C1 H1B 110.6 . . ?
N1 C1 C2 105.70(16) . . ?
H1A C1 H1B 108.7 . . ?
C2 C1 H1A 110.6 . . ?
C2 C1 H1B 110.6 . . ?
C1 C2 H2A 110.4 . . ?
C1 C2 H2B 110.4 . . ?
H2A C2 H2B 108.6 . . ?
C3 C2 C1 106.73(16) . . ?
C3 C2 H2A 110.4 . . ?
C3 C2 H2B 110.4 . . ?
C2 C3 H3 111.6 . . ?
C2 C3 C13 104.44(17) . . ?
C4 C3 C2 114.72(17) . . ?
C4 C3 H3 111.6 . . ?
C4 C3 C13 102.13(16) . . ?
C13 C3 H3 111.6 . . ?
O1 C4 C3 119.71(17) . . ?
O1 C4 H4 109.1 . . ?
O1 C4 C11 105.69(16) . . ?
C3 C4 H4 109.1 . . ?
C11 C4 C3 103.67(17) . . ?
C11 C4 H4 109.1 . . ?
O1 C5 C6 123.6(2) . . ?
O1 C5 C10 114.55(18) . . ?
C6 C5 C10 121.8(2) . . ?
C5 C6 H6 121.3 . . ?
C7 C6 C5 117.4(2) . . ?
C7 C6 H6 121.3 . . ?
C6 C7 H7 119.1 . . ?
C6 C7 C8 121.8(2) . . ?
C8 C7 H7 119.1 . . ?
C7 C8 H8 119.8 . . ?
C9 C8 C7 120.4(2) . . ?
C9 C8 H8 119.8 . . ?
C8 C9 H9 120.7 . . ?
C8 C9 C10 118.6(2) . . ?
C10 C9 H9 120.7 . . ?
C5 C10 C11 105.01(18) . . ?
C9 C10 C5 119.8(2) . . ?
C9 C10 C11 134.7(2) . . ?
C10 C11 C4 106.05(17) . . ?
C12 C11 C4 110.23(18) . . ?
C12 C11 C10 143.2(2) . . ?
C11 C12 C13 110.22(18) . . ?
C11 C12 C14 125.09(18) . . ?
C14 C12 C13 124.67(18) . . ?
N1 C13 C3 106.11(16) . . ?
N1 C13 C12 109.59(16) . . ?
N1 C13 H13 112.3 . . ?
C3 C13 H13 112.3 . . ?
C12 C13 C3 103.61(16) . . ?
C12 C13 H13 112.3 . . ?
O2 C14 O3 123.94(19) . . ?
O2 C14 C12 124.78(19) . . ?
O3 C14 C12 111.16(17) . . ?
O3 C15 H15A 110.6 . . ?
O3 C15 H15B 110.6 . . ?
O3 C15 C16 105.89(17) . . ?
H15A C15 H15B 108.7 . . ?
C16 C15 H15A 110.6 . . ?
C16 C15 H15B 110.6 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 S1 120.23(16) . . ?
C18 C17 C22 120.3(2) . . ?
C22 C17 S1 119.33(17) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 C17 119.7(2) . . ?
C19 C18 H18 120.2 . . ?
C18 C19 H19 119.4 . . ?
C18 C19 C20 121.2(2) . . ?
C20 C19 H19 119.4 . . ?
C19 C20 C21 118.2(2) . . ?
C19 C20 C23 121.1(2) . . ?
C21 C20 C23 120.7(2) . . ?
C20 C21 H21 119.2 . . ?
C22 C21 C20 121.7(2) . . ?
C22 C21 H21 119.2 . . ?
C17 C22 H22 120.5 . . ?
C21 C22 C17 118.9(2) . . ?
C21 C22 H22 120.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 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 N1 C1 C2 103.60(17) . . . . ?
S1 N1 C13 C3 -103.15(16) . . . . ?
S1 N1 C13 C12 145.57(14) . . . . ?
S1 C17 C18 C19 175.83(17) . . . . ?
S1 C17 C22 C21 -175.44(16) . . . . ?
O1 C4 C11 C10 18.6(2) . . . . ?
O1 C4 C11 C12 -154.91(17) . . . . ?
O1 C5 C6 C7 -175.0(2) . . . . ?
O1 C5 C10 C9 173.74(18) . . . . ?
O1 C5 C10 C11 0.4(2) . . . . ?
O4 S1 N1 C1 -178.12(15) . . . . ?
O4 S1 N1 C13 -47.91(16) . . . . ?
O4 S1 C17 C18 22.5(2) . . . . ?
O4 S1 C17 C22 -161.02(17) . . . . ?
O5 S1 N1 C1 52.82(17) . . . . ?
O5 S1 N1 C13 -176.97(14) . . . . ?
O5 S1 C17 C18 153.89(17) . . . . ?
O5 S1 C17 C22 -29.7(2) . . . . ?
N1 S1 C17 C18 -92.16(19) . . . . ?
N1 S1 C17 C22 84.28(19) . . . . ?
N1 C1 C2 C3 18.2(2) . . . . ?
C1 N1 C13 C3 32.35(19) . . . . ?
C1 N1 C13 C12 -78.93(19) . . . . ?
C1 C2 C3 C4 112.08(19) . . . . ?
C1 C2 C3 C13 1.1(2) . . . . ?
C2 C3 C4 O1 36.2(3) . . . . ?
C2 C3 C4 C11 -81.1(2) . . . . ?
C2 C3 C13 N1 -20.1(2) . . . . ?
C2 C3 C13 C12 95.29(18) . . . . ?
C3 C4 C11 C10 145.33(17) . . . . ?
C3 C4 C11 C12 -28.2(2) . . . . ?
C4 O1 C5 C6 -171.5(2) . . . . ?
C4 O1 C5 C10 11.4(2) . . . . ?
C4 C3 C13 N1 -139.93(16) . . . . ?
C4 C3 C13 C12 -24.5(2) . . . . ?
C4 C11 C12 C13 12.1(2) . . . . ?
C4 C11 C12 C14 -166.15(19) . . . . ?
C5 O1 C4 C3 -134.29(19) . . . . ?
C5 O1 C4 C11 -18.0(2) . . . . ?
C5 C6 C7 C8 1.0(3) . . . . ?
C5 C10 C11 C4 -11.8(2) . . . . ?
C5 C10 C11 C12 158.0(3) . . . . ?
C6 C5 C10 C9 -3.4(3) . . . . ?
C6 C5 C10 C11 -176.76(19) . . . . ?
C6 C7 C8 C9 -2.5(3) . . . . ?
C7 C8 C9 C10 0.9(3) . . . . ?
C8 C9 C10 C5 1.9(3) . . . . ?
C8 C9 C10 C11 172.8(2) . . . . ?
C9 C10 C11 C4 176.4(2) . . . . ?
C9 C10 C11 C12 -13.8(5) . . . . ?
C10 C5 C6 C7 2.0(3) . . . . ?
C10 C11 C12 C13 -157.5(3) . . . . ?
C10 C11 C12 C14 24.3(4) . . . . ?
C11 C12 C13 N1 121.42(19) . . . . ?
C11 C12 C13 C3 8.5(2) . . . . ?
C11 C12 C14 O2 -17.3(3) . . . . ?
C11 C12 C14 O3 158.8(2) . . . . ?
C13 N1 C1 C2 -31.4(2) . . . . ?
C13 C3 C4 O1 148.53(18) . . . . ?
C13 C3 C4 C11 31.2(2) . . . . ?
C13 C12 C14 O2 164.7(2) . . . . ?
C13 C12 C14 O3 -19.2(3) . . . . ?
C14 O3 C15 C16 179.24(17) . . . . ?
C14 C12 C13 N1 -60.3(2) . . . . ?
C14 C12 C13 C3 -173.23(18) . . . . ?
C15 O3 C14 O2 0.3(3) . . . . ?
C15 O3 C14 C12 -175.82(17) . . . . ?
C17 S1 N1 C1 -62.43(17) . . . . ?
C17 S1 N1 C13 67.78(16) . . . . ?
C17 C18 C19 C20 -0.3(3) . . . . ?
C18 C17 C22 C21 1.0(3) . . . . ?
C18 C19 C20 C21 0.6(3) . . . . ?
C18 C19 C20 C23 -179.2(2) . . . . ?
C19 C20 C21 C22 -0.2(3) . . . . ?
C20 C21 C22 C17 -0.6(3) . . . . ?
C22 C17 C18 C19 -0.6(3) . . . . ?
C23 C20 C21 C22 179.7(2) . . . . ?

_olex2_date_sample_data_collection 2023-03-01
_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 1.472
_oxdiff_exptl_absorpt_empirical_full_min 0.803
