# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_lmr-20231010_auto
_database_code_depnum_ccdc_archive 'CCDC 2345662'
_audit_update_record             
;
2024-04-04 deposited with the CCDC.	2024-06-28 downloaded from the CCDC.
;
_audit_creation_date             2023-12-18
_audit_creation_method           
;
Olex2 1.5
(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         'C25 H27 N O5 S'
_chemical_formula_sum            'C25 H27 N O5 S'
_chemical_formula_weight         453.53
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C1 H1 O1 N1 S1'
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                   10.6593(4)
_cell_length_b                   11.0723(5)
_cell_length_c                   11.3540(5)
_cell_angle_alpha                90.428(4)
_cell_angle_beta                 111.448(4)
_cell_angle_gamma                105.959(4)
_cell_volume                     1190.40(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5118
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.9330
_cell_measurement_theta_min      4.1760
_shelx_estimated_absorpt_T_max   0.662
_shelx_estimated_absorpt_T_min   0.521
_exptl_absorpt_coefficient_mu    1.500
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87323
_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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0205
_diffrn_reflns_av_unetI/netI     0.0279
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8739
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.381
_diffrn_reflns_theta_min         4.183
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0521
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -80.00 -31.00   1.00    1.00    --  -35.62 116.00-173.00   49
  2  ω    -79.00 -53.00   1.00    1.00    --  -35.62-165.00 -49.00   26
  3  ω    -25.00   0.00   1.00    1.00    --  -35.62 116.00-173.00   25
  4  ω     25.00  80.00   1.00    1.00    --   35.62-116.00  97.00   55
  5  ω     55.00  80.00   1.00    1.00    --   35.62-165.00 -49.00   25
  6  ω     67.00 108.00   1.00    1.01    --  106.81-116.00  97.00   41
  7  ω     70.00  95.00   1.00    1.01    --  106.81-165.00 -49.00   25
  8  ω     87.00 125.00   1.00    1.01    --  106.81 165.00 -26.00   38
  9  ω    105.00 132.00   1.00    1.01    --  106.81 116.00-173.00   27
 10  ω    -53.00 -19.00   1.00    1.00    --  -35.62 -38.00 -60.00   34
 11  ω    -95.00 -17.00   1.00    1.00    --  -35.62 -38.00-150.00   78
 12  ω    -97.00 -62.00   1.00    1.00    --  -35.62 -38.00 -60.00   35
 13  ω    -93.00 -68.00   1.00    1.00    --  -35.62 165.00 -26.00   25
 14  ω     48.00  73.00   1.00    1.00    --   35.62 -99.00 -90.00   25
 15  ω     65.00 106.00   1.00    1.00    --   35.62 178.00  60.00   41
 16  ω     26.00 102.00   1.00    1.00    --   35.62  57.00 120.00   76
 17  ω     16.00  51.00   1.00    1.00    --   35.62 -57.00 120.00   35
 18  ω      7.00 102.00   1.00    1.00    --   35.62  19.00  60.00   95
 19  ω    129.00 174.00   1.00    1.01    --  106.81  61.00 -30.00   45
 20  ω     89.00 118.00   1.00    1.01    --  106.81  61.00 -30.00   29
 21  ω     51.00  77.00   1.00    1.01    --  106.81-111.00-180.00   26
 22  ω     49.00 123.00   1.00    1.01    --  106.81 -61.00-120.00   74
 23  ω    108.00 155.00   1.00    1.01    --  106.81 111.00  30.00   47
 24  ω     79.00 106.00   1.00    1.01    --  106.81-111.00 -30.00   27
 25  ω     40.00  72.00   1.00    1.01    --  106.81-111.00 -30.00   32
 26  ω     85.00 177.00   1.00    1.01    --  106.81  30.00  30.00   92
 27  ω     68.00 107.00   1.00    1.01    --  106.81 -95.00   0.00   39
 28  ω     87.00 127.00   1.00    1.01    --  106.81  30.00 120.00   40
 29  ω    134.00 161.00   1.00    1.01    --  106.81  30.00 120.00   27
 30  ω     39.00 107.00   1.00    1.01    --  106.81 -95.00-150.00   68
 31  ω     56.00 107.00   1.00    1.01    --  106.81 -95.00 120.00   51
 32  ω     42.00 114.00   1.00    1.01    --  106.81 -45.00 -30.00   72
 33  ω     40.00 110.00   1.00    1.01    --  106.81 -45.00  60.00   70
 34  ω     94.00 177.00   1.00    1.01    --  106.81  30.00 -60.00   83
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0594760000
_diffrn_orient_matrix_UB_12      -0.1140637000
_diffrn_orient_matrix_UB_13      0.0611309000
_diffrn_orient_matrix_UB_21      -0.0340839000
_diffrn_orient_matrix_UB_22      0.0879969000
_diffrn_orient_matrix_UB_23      0.0818638000
_diffrn_orient_matrix_UB_31      -0.1475417000
_diffrn_orient_matrix_UB_32      -0.0223053000
_diffrn_orient_matrix_UB_33      -0.1054845000
_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                3960
_reflns_number_total             4526
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.377
_refine_diff_density_min         -0.400
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     294
_refine_ls_number_reflns         4526
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0478
_refine_ls_restrained_S_all      1.057
_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)+(0.0698P)²+0.3192P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1297
_refine_ls_wR_factor_ref         0.1349
_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:
 C2(H2)
2.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B)
2.c Aromatic/amide H refined with riding coordinates:
 C12(H12), C7(H7), C31(H31), C4(H4), C5(H5), C27(H27), C6(H6), C30(H30),
 C28(H28)
2.d Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C32(H32A,H32B,H32C), C18(H18A,H18B,H18C), C20(H20A,H20B,
 H20C), C19(H19A,H19B,H19C)
;
_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
S23 S 0.25252(5) 0.39208(4) 0.24672(5) 0.05293(17) Uani 1 1 d . . . . .
O10 O 0.76711(13) 0.75454(11) 0.41077(12) 0.0445(3) Uani 1 1 d . . . . .
O16 O 0.80460(15) 1.12265(12) 0.53994(13) 0.0566(4) Uani 1 1 d . . . . .
N9 N 0.36858(16) 0.50754(14) 0.21905(14) 0.0450(4) Uani 1 1 d . . . . .
O25 O 0.11954(16) 0.41735(15) 0.19401(18) 0.0722(5) Uani 1 1 d . . . . .
O24 O 0.3145(2) 0.38216(16) 0.37894(15) 0.0770(5) Uani 1 1 d . . . . .
C3 C 0.47552(19) 0.62025(16) 0.09544(16) 0.0406(4) Uani 1 1 d . . . . .
C8 C 0.34635(19) 0.55632(15) 0.09991(17) 0.0413(4) Uani 1 1 d . . . . .
C14 C 0.80140(18) 0.87177(16) 0.47348(17) 0.0418(4) Uani 1 1 d . . . . .
O21 O 0.6347(2) 1.11251(17) 0.34834(18) 0.0981(7) Uani 1 1 d . . . . .
C11 C 0.65649(17) 0.74517(16) 0.29648(16) 0.0411(4) Uani 1 1 d . . . . .
C26 C 0.23941(19) 0.25288(17) 0.16169(18) 0.0451(4) Uani 1 1 d . . . . .
C2 C 0.59444(19) 0.61849(16) 0.21833(17) 0.0430(4) Uani 1 1 d . . . . .
H2 H 0.667421 0.592844 0.200700 0.052 Uiso 1 1 calc R U . . .
C13 C 0.71677(19) 0.93660(17) 0.40083(17) 0.0446(4) Uani 1 1 d . . . . .
C1 C 0.5205(2) 0.51658(17) 0.28284(18) 0.0477(4) Uani 1 1 d . . . . .
H1A H 0.536323 0.436271 0.269574 0.057 Uiso 1 1 calc R U . . .
H1B H 0.554340 0.541962 0.373688 0.057 Uiso 1 1 calc R U . . .
C12 C 0.6235(2) 0.85358(17) 0.28595(18) 0.0476(4) Uani 1 1 d . . . . .
H12 H 0.553493 0.871891 0.217355 0.057 Uiso 1 1 calc R U . . .
C7 C 0.2208(2) 0.55145(19) -0.0001(2) 0.0535(5) Uani 1 1 d . . . . .
H7 H 0.133916 0.508923 0.003053 0.064 Uiso 1 1 calc R U . . .
C31 C 0.3263(2) 0.17988(19) 0.2184(2) 0.0559(5) Uani 1 1 d . . . . .
H31 H 0.389715 0.202372 0.302637 0.067 Uiso 1 1 calc R U . . .
C4 C 0.4813(2) 0.68071(18) -0.00915(18) 0.0506(5) Uani 1 1 d . . . . .
H4 H 0.567985 0.724159 -0.012199 0.061 Uiso 1 1 calc R U . . .
C22 C 0.9197(2) 0.89916(19) 0.60056(19) 0.0542(5) Uani 1 1 d . . . . .
H22A H 0.886519 0.916511 0.664995 0.081 Uiso 1 1 calc R U . . .
H22B H 0.994361 0.971396 0.600784 0.081 Uiso 1 1 calc R U . . .
H22C H 0.954480 0.827243 0.617855 0.081 Uiso 1 1 calc R U . . .
C5 C 0.3567(3) 0.6760(2) -0.10962(19) 0.0570(5) Uani 1 1 d . . . . .
H5 H 0.359561 0.716310 -0.180563 0.068 Uiso 1 1 calc R U . . .
C27 C 0.1454(2) 0.21799(19) 0.0365(2) 0.0587(5) Uani 1 1 d . . . . .
H27 H 0.086426 0.266509 -0.002300 0.070 Uiso 1 1 calc R U . . .
C15 C 0.7125(2) 1.06554(19) 0.42568(19) 0.0547(5) Uani 1 1 d . . . . .
C6 C 0.2291(2) 0.6120(2) -0.1046(2) 0.0581(5) Uani 1 1 d . . . . .
H6 H 0.146306 0.609139 -0.172935 0.070 Uiso 1 1 calc R U . . .
C17 C 0.8087(3) 1.24879(19) 0.5888(2) 0.0616(6) Uani 1 1 d . . . . .
C30 C 0.3178(2) 0.0732(2) 0.1487(2) 0.0635(6) Uani 1 1 d . . . . .
H30 H 0.376250 0.024189 0.187409 0.076 Uiso 1 1 calc R U . . .
C29 C 0.2257(2) 0.03720(19) 0.0239(2) 0.0623(6) Uani 1 1 d . . . . .
C28 C 0.1396(3) 0.1113(2) -0.0302(2) 0.0704(7) Uani 1 1 d . . . . .
H28 H 0.075785 0.088291 -0.114239 0.085 Uiso 1 1 calc R U . . .
C32 C 0.2201(4) -0.0779(3) -0.0522(3) 0.1008(10) Uani 1 1 d . . . . .
H32A H 0.281531 -0.053021 -0.097665 0.151 Uiso 1 1 calc R U . . .
H32B H 0.125142 -0.116416 -0.111701 0.151 Uiso 1 1 calc R U . . .
H32C H 0.250104 -0.137380 0.004468 0.151 Uiso 1 1 calc R U . . .
C18 C 0.9186(4) 1.2700(3) 0.7212(3) 0.1198(15) Uani 1 1 d . . . . .
H18A H 0.893418 1.200560 0.766576 0.180 Uiso 1 1 calc R U . . .
H18B H 0.924367 1.347226 0.764663 0.180 Uiso 1 1 calc R U . . .
H18C H 1.008465 1.275690 0.717257 0.180 Uiso 1 1 calc R U . . .
C20 C 0.8525(5) 1.3465(3) 0.5100(3) 0.1242(15) Uani 1 1 d . . . . .
H20A H 0.937671 1.340683 0.502684 0.186 Uiso 1 1 calc R U . . .
H20B H 0.868985 1.429140 0.549976 0.186 Uiso 1 1 calc R U . . .
H20C H 0.779104 1.332457 0.426629 0.186 Uiso 1 1 calc R U . . .
C19 C 0.6668(4) 1.2422(4) 0.5931(4) 0.1241(15) Uani 1 1 d . . . . .
H19A H 0.600962 1.242668 0.508695 0.186 Uiso 1 1 calc R U . . .
H19B H 0.676711 1.313892 0.647476 0.186 Uiso 1 1 calc R U . . .
H19C H 0.632685 1.165743 0.625925 0.186 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
S23 N9 1.6383(15) . ?
S23 O25 1.4304(17) . ?
S23 O24 1.4211(17) . ?
S23 C26 1.7572(19) . ?
O10 C14 1.364(2) . ?
O10 C11 1.377(2) . ?
O16 C15 1.327(2) . ?
O16 C17 1.482(2) . ?
N9 C8 1.423(2) . ?
N9 C1 1.486(2) . ?
C3 C8 1.384(2) . ?
C3 C2 1.508(2) . ?
C3 C4 1.380(3) . ?
C8 C7 1.390(3) . ?
C14 C13 1.353(3) . ?
C14 C22 1.489(2) . ?
O21 C15 1.200(2) . ?
C11 C2 1.495(2) . ?
C11 C12 1.335(3) . ?
C26 C31 1.381(3) . ?
C26 C27 1.382(3) . ?
C2 H2 0.9800 . ?
C2 C1 1.541(3) . ?
C13 C12 1.437(2) . ?
C13 C15 1.469(3) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C12 H12 0.9300 . ?
C7 H7 0.9300 . ?
C7 C6 1.387(3) . ?
C31 H31 0.9300 . ?
C31 C30 1.380(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.386(3) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C5 H5 0.9300 . ?
C5 C6 1.372(3) . ?
C27 H27 0.9300 . ?
C27 C28 1.373(3) . ?
C6 H6 0.9300 . ?
C17 C18 1.498(3) . ?
C17 C20 1.494(4) . ?
C17 C19 1.513(4) . ?
C30 H30 0.9300 . ?
C30 C29 1.375(3) . ?
C29 C28 1.379(3) . ?
C29 C32 1.509(3) . ?
C28 H28 0.9300 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 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
N9 S23 C26 106.97(8) . . ?
O25 S23 N9 107.14(9) . . ?
O25 S23 C26 108.11(9) . . ?
O24 S23 N9 105.11(9) . . ?
O24 S23 O25 120.80(11) . . ?
O24 S23 C26 107.96(10) . . ?
C14 O10 C11 107.50(13) . . ?
C15 O16 C17 121.40(15) . . ?
C8 N9 S23 124.52(13) . . ?
C8 N9 C1 108.80(14) . . ?
C1 N9 S23 118.24(12) . . ?
C8 C3 C2 110.62(16) . . ?
C4 C3 C8 120.15(18) . . ?
C4 C3 C2 129.10(17) . . ?
C3 C8 N9 109.29(15) . . ?
C3 C8 C7 120.98(18) . . ?
C7 C8 N9 129.67(17) . . ?
O10 C14 C22 115.21(16) . . ?
C13 C14 O10 109.43(15) . . ?
C13 C14 C22 135.36(17) . . ?
O10 C11 C2 115.70(15) . . ?
C12 C11 O10 109.63(15) . . ?
C12 C11 C2 134.49(17) . . ?
C31 C26 S23 120.10(15) . . ?
C31 C26 C27 119.65(19) . . ?
C27 C26 S23 120.22(15) . . ?
C3 C2 H2 110.4 . . ?
C3 C2 C1 102.63(14) . . ?
C11 C2 C3 110.80(15) . . ?
C11 C2 H2 110.4 . . ?
C11 C2 C1 112.09(15) . . ?
C1 C2 H2 110.4 . . ?
C14 C13 C12 106.51(16) . . ?
C14 C13 C15 130.20(16) . . ?
C12 C13 C15 123.29(17) . . ?
N9 C1 C2 104.00(14) . . ?
N9 C1 H1A 111.0 . . ?
N9 C1 H1B 111.0 . . ?
C2 C1 H1A 111.0 . . ?
C2 C1 H1B 111.0 . . ?
H1A C1 H1B 109.0 . . ?
C11 C12 C13 106.93(16) . . ?
C11 C12 H12 126.5 . . ?
C13 C12 H12 126.5 . . ?
C8 C7 H7 121.0 . . ?
C6 C7 C8 117.91(19) . . ?
C6 C7 H7 121.0 . . ?
C26 C31 H31 120.4 . . ?
C30 C31 C26 119.28(19) . . ?
C30 C31 H31 120.4 . . ?
C3 C4 H4 120.3 . . ?
C3 C4 C5 119.31(19) . . ?
C5 C4 H4 120.3 . . ?
C14 C22 H22A 109.5 . . ?
C14 C22 H22B 109.5 . . ?
C14 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C4 C5 H5 119.9 . . ?
C6 C5 C4 120.2(2) . . ?
C6 C5 H5 119.9 . . ?
C26 C27 H27 120.2 . . ?
C28 C27 C26 119.62(19) . . ?
C28 C27 H27 120.2 . . ?
O16 C15 C13 112.66(16) . . ?
O21 C15 O16 124.97(19) . . ?
O21 C15 C13 122.36(18) . . ?
C7 C6 H6 119.3 . . ?
C5 C6 C7 121.49(19) . . ?
C5 C6 H6 119.3 . . ?
O16 C17 C18 102.53(18) . . ?
O16 C17 C20 110.3(2) . . ?
O16 C17 C19 109.4(2) . . ?
C18 C17 C19 110.2(3) . . ?
C20 C17 C18 111.1(3) . . ?
C20 C17 C19 112.8(3) . . ?
C31 C30 H30 119.0 . . ?
C29 C30 C31 122.0(2) . . ?
C29 C30 H30 119.0 . . ?
C30 C29 C28 117.5(2) . . ?
C30 C29 C32 121.5(2) . . ?
C28 C29 C32 121.0(2) . . ?
C27 C28 C29 121.9(2) . . ?
C27 C28 H28 119.1 . . ?
C29 C28 H28 119.1 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 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
S23 N9 C8 C3 -160.14(13) . . . . ?
S23 N9 C8 C7 22.7(3) . . . . ?
S23 N9 C1 C2 170.52(11) . . . . ?
S23 C26 C31 C30 -177.79(17) . . . . ?
S23 C26 C27 C28 177.81(19) . . . . ?
O10 C14 C13 C12 0.3(2) . . . . ?
O10 C14 C13 C15 -179.7(2) . . . . ?
O10 C11 C2 C3 -179.51(14) . . . . ?
O10 C11 C2 C1 66.5(2) . . . . ?
O10 C11 C12 C13 -0.9(2) . . . . ?
N9 S23 C26 C31 90.08(17) . . . . ?
N9 S23 C26 C27 -87.86(18) . . . . ?
N9 C8 C7 C6 177.30(17) . . . . ?
O25 S23 N9 C8 -45.80(16) . . . . ?
O25 S23 N9 C1 169.78(13) . . . . ?
O25 S23 C26 C31 -154.84(17) . . . . ?
O25 S23 C26 C27 27.2(2) . . . . ?
O24 S23 N9 C8 -175.46(15) . . . . ?
O24 S23 N9 C1 40.12(16) . . . . ?
O24 S23 C26 C31 -22.59(19) . . . . ?
O24 S23 C26 C27 159.47(18) . . . . ?
C3 C8 C7 C6 0.4(3) . . . . ?
C3 C2 C1 N9 -20.28(17) . . . . ?
C3 C4 C5 C6 0.1(3) . . . . ?
C8 N9 C1 C2 20.94(17) . . . . ?
C8 C3 C2 C11 -106.08(17) . . . . ?
C8 C3 C2 C1 13.75(18) . . . . ?
C8 C3 C4 C5 -0.4(3) . . . . ?
C8 C7 C6 C5 -0.6(3) . . . . ?
C14 O10 C11 C2 -174.66(15) . . . . ?
C14 O10 C11 C12 1.1(2) . . . . ?
C14 C13 C12 C11 0.4(2) . . . . ?
C14 C13 C15 O16 -2.4(3) . . . . ?
C14 C13 C15 O21 176.3(2) . . . . ?
C11 O10 C14 C13 -0.90(19) . . . . ?
C11 O10 C14 C22 179.74(16) . . . . ?
C11 C2 C1 N9 98.66(16) . . . . ?
C26 S23 N9 C8 69.94(16) . . . . ?
C26 S23 N9 C1 -74.48(14) . . . . ?
C26 C31 C30 C29 0.2(4) . . . . ?
C26 C27 C28 C29 -0.3(4) . . . . ?
C2 C3 C8 N9 -1.09(19) . . . . ?
C2 C3 C8 C7 176.40(15) . . . . ?
C2 C3 C4 C5 -175.88(17) . . . . ?
C2 C11 C12 C13 173.77(19) . . . . ?
C1 N9 C8 C3 -12.92(18) . . . . ?
C1 N9 C8 C7 169.87(17) . . . . ?
C12 C11 C2 C3 6.0(3) . . . . ?
C12 C11 C2 C1 -108.0(2) . . . . ?
C12 C13 C15 O16 177.48(19) . . . . ?
C12 C13 C15 O21 -3.8(4) . . . . ?
C31 C26 C27 C28 -0.1(3) . . . . ?
C31 C30 C29 C28 -0.6(4) . . . . ?
C31 C30 C29 C32 178.5(2) . . . . ?
C4 C3 C8 N9 -177.36(15) . . . . ?
C4 C3 C8 C7 0.1(3) . . . . ?
C4 C3 C2 C11 69.8(2) . . . . ?
C4 C3 C2 C1 -170.41(17) . . . . ?
C4 C5 C6 C7 0.4(3) . . . . ?
C22 C14 C13 C12 179.5(2) . . . . ?
C22 C14 C13 C15 -0.6(4) . . . . ?
C27 C26 C31 C30 0.2(3) . . . . ?
C15 O16 C17 C18 176.0(3) . . . . ?
C15 O16 C17 C20 -65.6(3) . . . . ?
C15 O16 C17 C19 59.0(3) . . . . ?
C15 C13 C12 C11 -179.56(19) . . . . ?
C17 O16 C15 O21 6.9(4) . . . . ?
C17 O16 C15 C13 -174.40(19) . . . . ?
C30 C29 C28 C27 0.6(4) . . . . ?
C32 C29 C28 C27 -178.5(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.255
_oxdiff_exptl_absorpt_empirical_full_min 0.760
