# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_rs-14l_auto
_database_code_depnum_ccdc_archive 'CCDC 2495738'
loop_
_audit_author_name
_audit_author_address
'Shashikant Tiwari'
;UNIVERSITY OF DELHI
India
;
_audit_update_record             
;
2025-10-15 deposited with the CCDC.	2026-02-23 downloaded from the CCDC.
;
_audit_creation_date             2025-10-15
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H12 Br O2 S1.5'
_chemical_formula_sum            'C15 H12 Br O2 S1.50'
_chemical_formula_weight         352.25
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N Cl O'
_chemical_oxdiff_usercomment     23-01-2025
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   16.6288(7)
_cell_length_b                   9.5465(4)
_cell_length_c                   19.9075(9)
_cell_angle_alpha                90
_cell_angle_beta                 107.989(5)
_cell_angle_gamma                90
_cell_volume                     3005.8(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    4428
_cell_measurement_temperature    153(4)
_cell_measurement_theta_max      31.2250
_cell_measurement_theta_min      2.1480
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.939
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.35162
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.106a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1416
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_av_unetI/netI     0.0427
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.799
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            10176
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.799
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.046
_diffrn_reflns_theta_min         2.151
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      153(4)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.799
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -22.00  27.00   0.50    3.97    --   -5.22 -99.00  60.00   98
  2  ω     29.00  63.00   0.50    3.97    --   -5.22  38.00 150.00   68
  3  ω    -39.00  77.00   0.50    3.97    --    6.31   0.00   0.00  232
;
_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      -0.0027119000
_diffrn_orient_matrix_UB_12      -0.0446061000
_diffrn_orient_matrix_UB_13      -0.0291326000
_diffrn_orient_matrix_UB_21      -0.0119239000
_diffrn_orient_matrix_UB_22      -0.0564773000
_diffrn_orient_matrix_UB_23      0.0180268000
_diffrn_orient_matrix_UB_31      -0.0431398000
_diffrn_orient_matrix_UB_32      0.0184199000
_diffrn_orient_matrix_UB_33      -0.0151966000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3035
_reflns_number_total             3837
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.43.106a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.106a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.106a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/4 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.670
_refine_diff_density_min         -0.732
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         3837
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0335
_refine_ls_restrained_S_all      1.030
_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)+(0.0310P)²+2.1546P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0713
_refine_ls_wR_factor_ref         0.0745
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C008(H008), C00B(H00B), C00C(H00C), C00D(H00D), C00E(H00E), C00G(H00G),
 C00H(H00H), C00I(H00I), C00J(H00J)
2.b Idealised Me refined as rotating group:
 C00K(H00A,H00F,H00K)
;
_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
Br01 Br 0.01204(2) 0.82368(3) 0.46218(2) 0.03579(9) Uani 1 1 d . . . . .
S002 S 0.250000 0.17131(8) 0.500000 0.01904(15) Uani 1 2 d S T P . .
S003 S 0.27493(3) 0.09718(6) 0.66624(3) 0.01908(12) Uani 1 1 d . . . . .
O004 O 0.25167(9) 0.08708(17) 0.73019(7) 0.0257(3) Uani 1 1 d . . . . .
O005 O 0.25551(9) -0.01846(16) 0.61738(7) 0.0249(3) Uani 1 1 d . . . . .
C006 C 0.38386(12) 0.1330(2) 0.68934(11) 0.0201(4) Uani 1 1 d . . . . .
C007 C 0.17508(12) 0.4207(2) 0.52949(11) 0.0197(4) Uani 1 1 d . . . . .
C008 C 0.22765(12) 0.2501(2) 0.62375(10) 0.0207(4) Uani 1 1 d . . . . .
H008 H 0.205857 0.313163 0.650728 0.025 Uiso 1 1 calc R U . . .
C009 C 0.21898(12) 0.2875(2) 0.55689(10) 0.0179(4) Uani 1 1 d . . . . .
C00A C 0.08137(14) 0.6617(2) 0.48705(12) 0.0264(5) Uani 1 1 d . . . . .
C00B C 0.43059(13) 0.0823(2) 0.64794(11) 0.0253(5) Uani 1 1 d . . . . .
H00B H 0.404610 0.025710 0.607832 0.030 Uiso 1 1 calc R U . . .
C00C C 0.10997(13) 0.4244(2) 0.46528(11) 0.0229(4) Uani 1 1 d . . . . .
H00C H 0.098223 0.343891 0.435797 0.027 Uiso 1 1 calc R U . . .
C00D C 0.51616(14) 0.1151(3) 0.66583(12) 0.0287(5) Uani 1 1 d . . . . .
H00D H 0.548440 0.081131 0.637361 0.034 Uiso 1 1 calc R U . . .
C00E C 0.06256(13) 0.5448(2) 0.44449(12) 0.0260(5) Uani 1 1 d . . . . .
H00E H 0.017508 0.546849 0.401321 0.031 Uiso 1 1 calc R U . . .
C00F C 0.55503(13) 0.1966(2) 0.72449(12) 0.0284(5) Uani 1 1 d . . . . .
C00G C 0.19422(14) 0.5414(2) 0.57045(11) 0.0264(5) Uani 1 1 d . . . . .
H00G H 0.239463 0.540300 0.613503 0.032 Uiso 1 1 calc R U . . .
C00H C 0.14819(15) 0.6633(2) 0.54930(13) 0.0307(5) Uani 1 1 d . . . . .
H00H H 0.162117 0.746212 0.576860 0.037 Uiso 1 1 calc R U . . .
C00I C 0.42130(14) 0.2163(3) 0.74780(13) 0.0337(6) Uani 1 1 d . . . . .
H00I H 0.388740 0.252084 0.775647 0.040 Uiso 1 1 calc R U . . .
C00J C 0.50607(15) 0.2463(3) 0.76489(14) 0.0391(6) Uani 1 1 d . . . . .
H00J H 0.531902 0.302293 0.805249 0.047 Uiso 1 1 calc R U . . .
C00K C 0.64752(14) 0.2327(3) 0.74315(15) 0.0422(7) Uani 1 1 d . . . . .
H00A H 0.678028 0.154531 0.730226 0.063 Uiso 1 1 calc R U . . .
H00F H 0.670333 0.249982 0.794042 0.063 Uiso 1 1 calc R U . . .
H00K H 0.654366 0.316899 0.717317 0.063 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
Br01 C00A 1.901(2) . ?
S002 C009 1.772(2) . ?
S002 C009 1.772(2) 2_556 ?
S003 O004 1.4434(15) . ?
S003 O005 1.4406(16) . ?
S003 C006 1.759(2) . ?
S003 C008 1.748(2) . ?
C006 C00B 1.383(3) . ?
C006 C00I 1.388(3) . ?
C007 C009 1.483(3) . ?
C007 C00C 1.397(3) . ?
C007 C00G 1.391(3) . ?
C008 H008 0.9500 . ?
C008 C009 1.342(3) . ?
C00A C00E 1.378(3) . ?
C00A C00H 1.386(3) . ?
C00B H00B 0.9500 . ?
C00B C00D 1.392(3) . ?
C00C H00C 0.9500 . ?
C00C C00E 1.383(3) . ?
C00D H00D 0.9500 . ?
C00D C00F 1.386(3) . ?
C00E H00E 0.9500 . ?
C00F C00J 1.393(3) . ?
C00F C00K 1.506(3) . ?
C00G H00G 0.9500 . ?
C00G C00H 1.385(3) . ?
C00H H00H 0.9500 . ?
C00I H00I 0.9500 . ?
C00I C00J 1.374(3) . ?
C00J H00J 0.9500 . ?
C00K H00A 0.9800 . ?
C00K H00F 0.9800 . ?
C00K H00K 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
C009 S002 C009 102.47(14) . 2_556 ?
O004 S003 C006 108.49(9) . . ?
O004 S003 C008 106.24(9) . . ?
O005 S003 O004 118.63(9) . . ?
O005 S003 C006 108.88(9) . . ?
O005 S003 C008 109.86(10) . . ?
C008 S003 C006 103.70(10) . . ?
C00B C006 S003 119.90(16) . . ?
C00B C006 C00I 120.75(19) . . ?
C00I C006 S003 119.31(16) . . ?
C00C C007 C009 120.82(19) . . ?
C00G C007 C009 119.81(18) . . ?
C00G C007 C00C 119.2(2) . . ?
S003 C008 H008 116.7 . . ?
C009 C008 S003 126.65(16) . . ?
C009 C008 H008 116.7 . . ?
C007 C009 S002 120.59(14) . . ?
C008 C009 S002 120.24(16) . . ?
C008 C009 C007 118.87(18) . . ?
C00E C00A Br01 119.65(17) . . ?
C00E C00A C00H 121.7(2) . . ?
C00H C00A Br01 118.58(18) . . ?
C006 C00B H00B 120.4 . . ?
C006 C00B C00D 119.1(2) . . ?
C00D C00B H00B 120.4 . . ?
C007 C00C H00C 119.9 . . ?
C00E C00C C007 120.3(2) . . ?
C00E C00C H00C 119.9 . . ?
C00B C00D H00D 119.5 . . ?
C00F C00D C00B 121.1(2) . . ?
C00F C00D H00D 119.5 . . ?
C00A C00E C00C 119.3(2) . . ?
C00A C00E H00E 120.4 . . ?
C00C C00E H00E 120.4 . . ?
C00D C00F C00J 118.3(2) . . ?
C00D C00F C00K 120.7(2) . . ?
C00J C00F C00K 120.9(2) . . ?
C007 C00G H00G 119.6 . . ?
C00H C00G C007 120.9(2) . . ?
C00H C00G H00G 119.6 . . ?
C00A C00H H00H 120.7 . . ?
C00G C00H C00A 118.5(2) . . ?
C00G C00H H00H 120.7 . . ?
C006 C00I H00I 120.4 . . ?
C00J C00I C006 119.1(2) . . ?
C00J C00I H00I 120.4 . . ?
C00F C00J H00J 119.2 . . ?
C00I C00J C00F 121.6(2) . . ?
C00I C00J H00J 119.2 . . ?
C00F C00K H00A 109.5 . . ?
C00F C00K H00F 109.5 . . ?
C00F C00K H00K 109.5 . . ?
H00A C00K H00F 109.5 . . ?
H00A C00K H00K 109.5 . . ?
H00F C00K H00K 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
Br01 C00A C00E C00C -175.84(16) . . . . ?
Br01 C00A C00H C00G 174.56(17) . . . . ?
S003 C006 C00B C00D 178.12(18) . . . . ?
S003 C006 C00I C00J -178.8(2) . . . . ?
S003 C008 C009 S002 4.9(3) . . . . ?
S003 C008 C009 C007 178.64(15) . . . . ?
O004 S003 C006 C00B 147.93(18) . . . . ?
O004 S003 C006 C00I -34.2(2) . . . . ?
O004 S003 C008 C009 -166.64(18) . . . . ?
O005 S003 C006 C00B 17.5(2) . . . . ?
O005 S003 C006 C00I -164.65(19) . . . . ?
O005 S003 C008 C009 -37.2(2) . . . . ?
C006 S003 C008 C009 79.1(2) . . . . ?
C006 C00B C00D C00F 0.5(4) . . . . ?
C006 C00I C00J C00F 0.8(4) . . . . ?
C007 C00C C00E C00A 1.3(3) . . . . ?
C007 C00G C00H C00A 1.3(3) . . . . ?
C008 S003 C006 C00B -99.4(2) . . . . ?
C008 S003 C006 C00I 78.4(2) . . . . ?
C009 S002 C009 C007 36.67(13) 2_556 . . . ?
C009 S002 C009 C008 -149.7(2) 2_556 . . . ?
C009 C007 C00C C00E 171.95(19) . . . . ?
C009 C007 C00G C00H -173.34(19) . . . . ?
C00B C006 C00I C00J -1.0(4) . . . . ?
C00B C00D C00F C00J -0.7(4) . . . . ?
C00B C00D C00F C00K -179.5(2) . . . . ?
C00C C007 C009 S002 43.8(2) . . . . ?
C00C C007 C009 C008 -129.9(2) . . . . ?
C00C C007 C00G C00H 1.8(3) . . . . ?
C00D C00F C00J C00I 0.0(4) . . . . ?
C00E C00A C00H C00G -3.2(3) . . . . ?
C00G C007 C009 S002 -141.13(17) . . . . ?
C00G C007 C009 C008 45.2(3) . . . . ?
C00G C007 C00C C00E -3.1(3) . . . . ?
C00H C00A C00E C00C 1.9(3) . . . . ?
C00I C006 C00B C00D 0.3(4) . . . . ?
C00K C00F C00J C00I 178.9(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 7.550
_oxdiff_exptl_absorpt_empirical_full_min 0.649
####################################################################### 
# 
# 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_ukt-tbu_auto
_database_code_depnum_ccdc_archive 'CCDC 2495741'
loop_
_audit_author_name
_audit_author_address
'Shashikant Tiwari'
;UNIVERSITY OF DELHI
India
;
_audit_update_record             
;
2025-10-15 deposited with the CCDC.	2026-02-23 downloaded from the CCDC.
;
_audit_creation_date             2025-10-15
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H42 O4 S3'
_chemical_formula_sum            'C38 H42 O4 S3'
_chemical_formula_weight         658.89
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O S'
_chemical_oxdiff_usercomment     12-03-2025
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   6.9287(4)
_cell_length_b                   24.5829(13)
_cell_length_c                   20.8338(11)
_cell_angle_alpha                90
_cell_angle_beta                 93.895(5)
_cell_angle_gamma                90
_cell_volume                     3540.4(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8085
_cell_measurement_temperature    297.78(17)
_cell_measurement_theta_max      28.9860
_cell_measurement_theta_min      1.9330
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.247
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.30597
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.106a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1400
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0696
_diffrn_reflns_av_unetI/netI     0.0778
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            18696
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.711
_diffrn_reflns_theta_max         24.711
_diffrn_reflns_theta_min         1.925
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      297.78(17)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -60.00   4.00   0.50    4.00    --    6.31 -38.00  60.00  128
  2  ω    -20.00   7.00   0.50    4.00    --   -5.22 -99.00  60.00   54
  3  ω    -23.00  13.00   0.50    4.00    --   -5.22 -99.00 -90.00   72
  4  ω     -8.00  70.00   0.50    4.00    --   -5.22  19.00-150.00  156
;
_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      0.0340712000
_diffrn_orient_matrix_UB_12      -0.0037960000
_diffrn_orient_matrix_UB_13      -0.0310204000
_diffrn_orient_matrix_UB_21      0.0187737000
_diffrn_orient_matrix_UB_22      0.0282880000
_diffrn_orient_matrix_UB_23      -0.0022319000
_diffrn_orient_matrix_UB_31      0.0949679000
_diffrn_orient_matrix_UB_32      -0.0041970000
_diffrn_orient_matrix_UB_33      0.0140118000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4427
_reflns_number_total             6014
_reflns_odcompleteness_completeness 99.49
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.43.106a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.106a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.106a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/4 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.647
_refine_diff_density_min         -0.299
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     414
_refine_ls_number_reflns         6014
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1024
_refine_ls_R_factor_gt           0.0816
_refine_ls_restrained_S_all      1.083
_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)+(0.0733P)²+7.0305P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2118
_refine_ls_wR_factor_ref         0.2223
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C6(H6), C23(H23), C14(H14), C3(H3), C27(H27), C26(H26),
 C10(H10), C24(H24), C37(H37), C36(H36), C44(H44), C40(H40), C33(H33), C34(H34),
  C43(H43), C41(H41)
2.b Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C31(H31A,H31B,
 H31C), C45(H45A,H45B,H45C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,
 H21B,H21C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S8 S 0.47502(17) 0.43879(5) 0.19647(5) 0.0453(3) Uani 1 1 d . . . . .
S15 S 0.2116(2) 0.54739(5) 0.24042(6) 0.0518(4) Uani 1 1 d . . . . .
S11 S 0.77807(19) 0.35136(6) 0.12587(6) 0.0565(4) Uani 1 1 d . . . . .
O12 O 0.6689(6) 0.38854(17) 0.08479(16) 0.0681(11) Uani 1 1 d . . . . .
O17 O 0.1055(7) 0.57865(15) 0.28401(18) 0.0762(12) Uani 1 1 d . . . . .
O13 O 0.9707(5) 0.33690(18) 0.11069(19) 0.0755(12) Uani 1 1 d . . . . .
O16 O 0.4088(5) 0.56083(15) 0.2327(2) 0.0721(11) Uani 1 1 d . . . . .
C9 C 0.6737(6) 0.40524(18) 0.2364(2) 0.0400(10) Uani 1 1 d . . . . .
C1 C 0.2806(6) 0.38542(17) 0.2912(2) 0.0359(9) Uani 1 1 d . . . . .
C22 C 0.7050(6) 0.41098(19) 0.3069(2) 0.0416(10) Uani 1 1 d . . . . .
C7 C 0.3053(6) 0.43725(17) 0.2568(2) 0.0369(9) Uani 1 1 d . . . . .
C2 C 0.2844(6) 0.33589(18) 0.2587(2) 0.0443(11) Uani 1 1 d . . . . .
H2 H 0.300687 0.335617 0.214726 0.053 Uiso 1 1 calc R U . . .
C5 C 0.2339(7) 0.33550(19) 0.3881(2) 0.0485(11) Uani 1 1 d . . . . .
H5 H 0.219621 0.335748 0.432159 0.058 Uiso 1 1 calc R U . . .
C6 C 0.2519(6) 0.38434(18) 0.3560(2) 0.0433(10) Uani 1 1 d . . . . .
H6 H 0.244487 0.416882 0.378460 0.052 Uiso 1 1 calc R U . . .
C39 C 0.0849(7) 0.54953(18) 0.1643(2) 0.0457(11) Uani 1 1 d . . . . .
C23 C 0.7389(7) 0.3648(2) 0.3440(2) 0.0504(12) Uani 1 1 d . . . . .
H23 H 0.749290 0.331198 0.324065 0.060 Uiso 1 1 calc R U . . .
C14 C 0.1949(6) 0.48004(18) 0.2675(2) 0.0435(11) Uani 1 1 d . . . . .
H14 H 0.093035 0.473276 0.293226 0.052 Uiso 1 1 calc R U . . .
C32 C 0.6440(7) 0.2916(2) 0.1347(2) 0.0536(13) Uani 1 1 d . . . . .
C3 C 0.2645(7) 0.28767(19) 0.2904(2) 0.0529(12) Uani 1 1 d . . . . .
H3 H 0.269663 0.255235 0.267582 0.064 Uiso 1 1 calc R U . . .
C27 C 0.6968(6) 0.4611(2) 0.3381(2) 0.0461(11) Uani 1 1 d . . . . .
H27 H 0.675288 0.492747 0.314254 0.055 Uiso 1 1 calc R U . . .
C4 C 0.2369(7) 0.28596(19) 0.3557(2) 0.0495(12) Uani 1 1 d . . . . .
C25 C 0.7478(7) 0.4174(2) 0.4423(2) 0.0531(13) Uani 1 1 d . . . . .
C26 C 0.7212(7) 0.4637(2) 0.4055(2) 0.0509(12) Uani 1 1 d . . . . .
H26 H 0.719306 0.497389 0.425679 0.061 Uiso 1 1 calc R U . . .
C10 C 0.7985(7) 0.3756(2) 0.2049(2) 0.0507(12) Uani 1 1 d . . . . .
H10 H 0.912764 0.366524 0.228505 0.061 Uiso 1 1 calc R U . . .
C24 C 0.7574(7) 0.3683(2) 0.4106(2) 0.0567(13) Uani 1 1 d . . . . .
H24 H 0.776785 0.336677 0.434615 0.068 Uiso 1 1 calc R U . . .
C37 C 0.4506(8) 0.2893(2) 0.1129(2) 0.0603(14) Uani 1 1 d . . . . .
H37 H 0.393876 0.318265 0.090047 0.072 Uiso 1 1 calc R U . . .
C36 C 0.3424(8) 0.2437(2) 0.1253(2) 0.0635(15) Uani 1 1 d . . . . .
H36 H 0.213563 0.242072 0.109735 0.076 Uiso 1 1 calc R U . . .
C28 C 0.7593(8) 0.4181(3) 0.5158(2) 0.0656(15) Uani 1 1 d . . . . .
C44 C 0.1775(8) 0.5660(2) 0.1114(3) 0.0623(14) Uani 1 1 d . . . . .
H44 H 0.309022 0.573969 0.114840 0.075 Uiso 1 1 calc R U . . .
C35 C 0.4219(8) 0.2004(2) 0.1605(3) 0.0646(15) Uani 1 1 d . . . . .
C40 C -0.1100(8) 0.5370(2) 0.1586(3) 0.0694(16) Uani 1 1 d . . . . .
H40 H -0.173246 0.526395 0.194535 0.083 Uiso 1 1 calc R U . . .
C33 C 0.7263(9) 0.2480(3) 0.1687(3) 0.0710(16) Uani 1 1 d . . . . .
H33 H 0.856266 0.249041 0.183179 0.085 Uiso 1 1 calc R U . . .
C42 C -0.1214(11) 0.5581(2) 0.0464(3) 0.0722(17) Uani 1 1 d . . . . .
C34 C 0.6160(9) 0.2036(3) 0.1810(3) 0.0749(17) Uani 1 1 d . . . . .
H34 H 0.673060 0.174563 0.203870 0.090 Uiso 1 1 calc R U . . .
C18 C 0.2181(11) 0.2317(2) 0.3904(3) 0.0799(19) Uani 1 1 d . . . . .
C43 C 0.0719(11) 0.5706(3) 0.0529(3) 0.0770(18) Uani 1 1 d . . . . .
H43 H 0.133328 0.582464 0.017060 0.092 Uiso 1 1 calc R U . . .
C41 C -0.2095(10) 0.5403(3) 0.0995(4) 0.084(2) Uani 1 1 d . . . . .
H41 H -0.339115 0.530250 0.095360 0.101 Uiso 1 1 calc R U . . .
C38 C 0.3018(10) 0.1520(3) 0.1762(3) 0.0855(19) Uani 1 1 d . . . . .
H38A H 0.171756 0.163507 0.182057 0.128 Uiso 1 1 calc R U . . .
H38B H 0.355646 0.135352 0.215117 0.128 Uiso 1 1 calc R U . . .
H38C H 0.301317 0.126231 0.141631 0.128 Uiso 1 1 calc R U . . .
C29 C 0.7635(10) 0.4765(3) 0.5441(3) 0.084(2) Uani 1 1 d . . . . .
H29A H 0.871479 0.496029 0.528972 0.126 Uiso 1 1 calc R U . . .
H29B H 0.776143 0.474586 0.590231 0.126 Uiso 1 1 calc R U . . .
H29C H 0.645648 0.494984 0.530645 0.126 Uiso 1 1 calc R U . . .
C30 C 0.5790(11) 0.3915(3) 0.5383(3) 0.096(2) Uani 1 1 d . . . . .
H30A H 0.466862 0.410612 0.520575 0.144 Uiso 1 1 calc R U . . .
H30B H 0.582201 0.392765 0.584451 0.144 Uiso 1 1 calc R U . . .
H30C H 0.573503 0.354342 0.524269 0.144 Uiso 1 1 calc R U . . .
C31 C 0.9430(12) 0.3902(4) 0.5418(3) 0.120(3) Uani 1 1 d . . . . .
H31A H 0.929231 0.351601 0.536639 0.180 Uiso 1 1 calc R U . . .
H31B H 0.966563 0.398728 0.586639 0.180 Uiso 1 1 calc R U . . .
H31C H 1.049652 0.402712 0.518660 0.180 Uiso 1 1 calc R U . . .
C45 C -0.2339(14) 0.5641(3) -0.0185(4) 0.119(3) Uani 1 1 d . . . . .
H45A H -0.303471 0.597872 -0.019760 0.179 Uiso 1 1 calc R U . . .
H45B H -0.323641 0.534462 -0.024589 0.179 Uiso 1 1 calc R U . . .
H45C H -0.145669 0.563613 -0.052063 0.179 Uiso 1 1 calc R U . . .
C19 C 0.1408(17) 0.2356(3) 0.4542(4) 0.149(4) Uani 1 1 d . . . . .
H19A H 0.231677 0.254434 0.483071 0.224 Uiso 1 1 calc R U . . .
H19B H 0.119568 0.199664 0.470444 0.224 Uiso 1 1 calc R U . . .
H19C H 0.020579 0.255114 0.450816 0.224 Uiso 1 1 calc R U . . .
C20 C 0.060(3) 0.1984(5) 0.3532(5) 0.247(10) Uani 1 1 d . . . . .
H20A H -0.037613 0.222467 0.334833 0.370 Uiso 1 1 calc R U . . .
H20B H 0.003588 0.173487 0.381970 0.370 Uiso 1 1 calc R U . . .
H20C H 0.116374 0.178449 0.319500 0.370 Uiso 1 1 calc R U . . .
C21 C 0.394(2) 0.2028(5) 0.3916(10) 0.313(13) Uani 1 1 d . . . . .
H21A H 0.451613 0.207462 0.351241 0.470 Uiso 1 1 calc R U . . .
H21B H 0.370413 0.164863 0.398494 0.470 Uiso 1 1 calc R U . . .
H21C H 0.481024 0.216424 0.425764 0.470 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
S8 C9 1.764(4) . ?
S8 C7 1.779(4) . ?
S15 O17 1.431(4) . ?
S15 O16 1.425(4) . ?
S15 C39 1.760(5) . ?
S15 C14 1.755(5) . ?
S11 O12 1.432(4) . ?
S11 O13 1.437(4) . ?
S11 C32 1.754(6) . ?
S11 C10 1.748(5) . ?
C9 C22 1.478(6) . ?
C9 C10 1.337(6) . ?
C1 C7 1.477(6) . ?
C1 C2 1.395(6) . ?
C1 C6 1.378(6) . ?
C22 C23 1.383(7) . ?
C22 C27 1.395(7) . ?
C7 C14 1.328(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.369(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.384(6) . ?
C5 C4 1.394(7) . ?
C6 H6 0.9300 . ?
C39 C44 1.375(7) . ?
C39 C40 1.382(7) . ?
C23 H23 0.9300 . ?
C23 C24 1.389(7) . ?
C14 H14 0.9300 . ?
C32 C37 1.386(7) . ?
C32 C33 1.386(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.387(7) . ?
C27 H27 0.9300 . ?
C27 C26 1.403(6) . ?
C4 C18 1.527(7) . ?
C25 C26 1.377(7) . ?
C25 C24 1.379(7) . ?
C25 C28 1.529(7) . ?
C26 H26 0.9300 . ?
C10 H10 0.9300 . ?
C24 H24 0.9300 . ?
C37 H37 0.9300 . ?
C37 C36 1.382(8) . ?
C36 H36 0.9300 . ?
C36 C35 1.385(8) . ?
C28 C29 1.551(9) . ?
C28 C30 1.512(9) . ?
C28 C31 1.513(8) . ?
C44 H44 0.9300 . ?
C44 C43 1.383(8) . ?
C35 C34 1.385(8) . ?
C35 C38 1.501(9) . ?
C40 H40 0.9300 . ?
C40 C41 1.372(8) . ?
C33 H33 0.9300 . ?
C33 C34 1.368(9) . ?
C42 C43 1.372(9) . ?
C42 C41 1.371(10) . ?
C42 C45 1.522(8) . ?
C34 H34 0.9300 . ?
C18 C19 1.469(10) . ?
C18 C20 1.534(13) . ?
C18 C21 1.412(12) . ?
C43 H43 0.9300 . ?
C41 H41 0.9300 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 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
C9 S8 C7 100.9(2) . . ?
O17 S15 C39 108.0(2) . . ?
O17 S15 C14 104.8(2) . . ?
O16 S15 O17 119.0(3) . . ?
O16 S15 C39 108.4(2) . . ?
O16 S15 C14 109.8(2) . . ?
C14 S15 C39 106.1(2) . . ?
O12 S11 O13 119.1(2) . . ?
O12 S11 C32 109.6(2) . . ?
O12 S11 C10 110.6(2) . . ?
O13 S11 C32 108.8(3) . . ?
O13 S11 C10 105.9(2) . . ?
C10 S11 C32 101.3(2) . . ?
C22 C9 S8 118.8(3) . . ?
C10 C9 S8 122.3(3) . . ?
C10 C9 C22 118.9(4) . . ?
C2 C1 C7 120.7(4) . . ?
C6 C1 C7 121.4(4) . . ?
C6 C1 C2 117.9(4) . . ?
C23 C22 C9 119.0(4) . . ?
C23 C22 C27 118.4(4) . . ?
C27 C22 C9 122.6(4) . . ?
C1 C7 S8 117.7(3) . . ?
C14 C7 S8 121.2(3) . . ?
C14 C7 C1 121.0(4) . . ?
C1 C2 H2 119.5 . . ?
C3 C2 C1 121.1(4) . . ?
C3 C2 H2 119.5 . . ?
C6 C5 H5 119.4 . . ?
C6 C5 C4 121.3(4) . . ?
C4 C5 H5 119.4 . . ?
C1 C6 C5 120.9(4) . . ?
C1 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C44 C39 S15 120.0(4) . . ?
C44 C39 C40 120.2(5) . . ?
C40 C39 S15 119.7(4) . . ?
C22 C23 H23 119.8 . . ?
C22 C23 C24 120.5(5) . . ?
C24 C23 H23 119.8 . . ?
S15 C14 H14 115.0 . . ?
C7 C14 S15 129.9(4) . . ?
C7 C14 H14 115.0 . . ?
C37 C32 S11 120.5(4) . . ?
C33 C32 S11 119.9(4) . . ?
C33 C32 C37 119.4(6) . . ?
C2 C3 H3 119.2 . . ?
C2 C3 C4 121.7(4) . . ?
C4 C3 H3 119.2 . . ?
C22 C27 H27 120.0 . . ?
C22 C27 C26 120.0(5) . . ?
C26 C27 H27 120.0 . . ?
C5 C4 C18 121.9(4) . . ?
C3 C4 C5 117.2(4) . . ?
C3 C4 C18 120.9(5) . . ?
C26 C25 C24 117.7(4) . . ?
C26 C25 C28 123.0(5) . . ?
C24 C25 C28 119.2(5) . . ?
C27 C26 H26 119.3 . . ?
C25 C26 C27 121.5(5) . . ?
C25 C26 H26 119.3 . . ?
S11 C10 H10 115.3 . . ?
C9 C10 S11 129.4(4) . . ?
C9 C10 H10 115.3 . . ?
C23 C24 H24 119.1 . . ?
C25 C24 C23 121.9(5) . . ?
C25 C24 H24 119.1 . . ?
C32 C37 H37 120.1 . . ?
C36 C37 C32 119.8(5) . . ?
C36 C37 H37 120.1 . . ?
C37 C36 H36 119.3 . . ?
C37 C36 C35 121.3(5) . . ?
C35 C36 H36 119.3 . . ?
C25 C28 C29 112.9(5) . . ?
C30 C28 C25 108.6(5) . . ?
C30 C28 C29 106.1(5) . . ?
C30 C28 C31 112.7(6) . . ?
C31 C28 C25 109.8(5) . . ?
C31 C28 C29 106.8(5) . . ?
C39 C44 H44 120.5 . . ?
C39 C44 C43 118.9(6) . . ?
C43 C44 H44 120.5 . . ?
C36 C35 C34 117.6(6) . . ?
C36 C35 C38 121.2(5) . . ?
C34 C35 C38 121.2(6) . . ?
C39 C40 H40 120.3 . . ?
C41 C40 C39 119.5(6) . . ?
C41 C40 H40 120.3 . . ?
C32 C33 H33 120.1 . . ?
C34 C33 C32 119.9(5) . . ?
C34 C33 H33 120.1 . . ?
C43 C42 C45 120.2(7) . . ?
C41 C42 C43 118.6(6) . . ?
C41 C42 C45 121.2(7) . . ?
C35 C34 H34 119.0 . . ?
C33 C34 C35 122.0(6) . . ?
C33 C34 H34 119.0 . . ?
C4 C18 C20 107.9(6) . . ?
C19 C18 C4 114.9(5) . . ?
C19 C18 C20 101.6(8) . . ?
C21 C18 C4 110.2(6) . . ?
C21 C18 C19 112.7(9) . . ?
C21 C18 C20 109.0(12) . . ?
C44 C43 H43 119.3 . . ?
C42 C43 C44 121.5(6) . . ?
C42 C43 H43 119.3 . . ?
C40 C41 H41 119.4 . . ?
C42 C41 C40 121.3(6) . . ?
C42 C41 H41 119.4 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 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
S8 C9 C22 C23 131.8(4) . . . . ?
S8 C9 C22 C27 -46.5(5) . . . . ?
S8 C9 C10 S11 -13.9(7) . . . . ?
S8 C7 C14 S15 -12.7(6) . . . . ?
S15 C39 C44 C43 -176.0(4) . . . . ?
S15 C39 C40 C41 178.0(5) . . . . ?
S11 C32 C37 C36 -174.2(4) . . . . ?
S11 C32 C33 C34 173.6(5) . . . . ?
O12 S11 C32 C37 -10.5(5) . . . . ?
O12 S11 C32 C33 175.3(4) . . . . ?
O12 S11 C10 C9 32.5(6) . . . . ?
O17 S15 C39 C44 126.0(4) . . . . ?
O17 S15 C39 C40 -51.0(5) . . . . ?
O17 S15 C14 C7 -159.6(4) . . . . ?
O13 S11 C32 C37 -142.3(4) . . . . ?
O13 S11 C32 C33 43.5(5) . . . . ?
O13 S11 C10 C9 162.9(5) . . . . ?
O16 S15 C39 C44 -4.2(5) . . . . ?
O16 S15 C39 C40 178.8(4) . . . . ?
O16 S15 C14 C7 -30.6(5) . . . . ?
C9 S8 C7 C1 -45.7(3) . . . . ?
C9 S8 C7 C14 138.9(4) . . . . ?
C9 C22 C23 C24 -176.1(4) . . . . ?
C9 C22 C27 C26 177.8(4) . . . . ?
C1 C7 C14 S15 172.0(3) . . . . ?
C1 C2 C3 C4 1.0(8) . . . . ?
C22 C9 C10 S11 167.2(4) . . . . ?
C22 C23 C24 C25 -1.6(8) . . . . ?
C22 C27 C26 C25 -1.9(7) . . . . ?
C7 S8 C9 C22 -31.7(4) . . . . ?
C7 S8 C9 C10 149.4(4) . . . . ?
C7 C1 C2 C3 179.0(4) . . . . ?
C7 C1 C6 C5 -178.3(4) . . . . ?
C2 C1 C7 S8 -38.3(5) . . . . ?
C2 C1 C7 C14 137.1(4) . . . . ?
C2 C1 C6 C5 2.1(7) . . . . ?
C2 C3 C4 C5 -1.2(8) . . . . ?
C2 C3 C4 C18 -179.1(5) . . . . ?
C5 C4 C18 C19 17.2(10) . . . . ?
C5 C4 C18 C20 129.7(9) . . . . ?
C5 C4 C18 C21 -111.4(12) . . . . ?
C6 C1 C7 S8 142.1(4) . . . . ?
C6 C1 C7 C14 -42.5(6) . . . . ?
C6 C1 C2 C3 -1.4(7) . . . . ?
C6 C5 C4 C3 1.9(7) . . . . ?
C6 C5 C4 C18 179.8(5) . . . . ?
C39 S15 C14 C7 86.3(5) . . . . ?
C39 C44 C43 C42 -1.2(9) . . . . ?
C39 C40 C41 C42 -2.9(10) . . . . ?
C23 C22 C27 C26 -0.5(6) . . . . ?
C14 S15 C39 C44 -122.1(4) . . . . ?
C14 S15 C39 C40 60.9(5) . . . . ?
C32 S11 C10 C9 -83.6(5) . . . . ?
C32 C37 C36 C35 1.4(8) . . . . ?
C32 C33 C34 C35 -0.1(9) . . . . ?
C3 C4 C18 C19 -165.0(7) . . . . ?
C3 C4 C18 C20 -52.6(10) . . . . ?
C3 C4 C18 C21 66.4(12) . . . . ?
C27 C22 C23 C24 2.2(7) . . . . ?
C4 C5 C6 C1 -2.4(7) . . . . ?
C26 C25 C24 C23 -0.7(7) . . . . ?
C26 C25 C28 C29 -7.2(7) . . . . ?
C26 C25 C28 C30 110.1(6) . . . . ?
C26 C25 C28 C31 -126.2(7) . . . . ?
C10 S11 C32 C37 106.3(4) . . . . ?
C10 S11 C32 C33 -67.9(5) . . . . ?
C10 C9 C22 C23 -49.3(6) . . . . ?
C10 C9 C22 C27 132.4(5) . . . . ?
C24 C25 C26 C27 2.5(7) . . . . ?
C24 C25 C28 C29 175.3(5) . . . . ?
C24 C25 C28 C30 -67.4(7) . . . . ?
C24 C25 C28 C31 56.2(8) . . . . ?
C37 C32 C33 C34 -0.7(8) . . . . ?
C37 C36 C35 C34 -2.2(8) . . . . ?
C37 C36 C35 C38 177.4(5) . . . . ?
C36 C35 C34 C33 1.5(9) . . . . ?
C28 C25 C26 C27 -175.1(5) . . . . ?
C28 C25 C24 C23 177.0(5) . . . . ?
C44 C39 C40 C41 1.0(9) . . . . ?
C40 C39 C44 C43 1.0(8) . . . . ?
C33 C32 C37 C36 0.0(7) . . . . ?
C43 C42 C41 C40 2.7(10) . . . . ?
C41 C42 C43 C44 -0.6(9) . . . . ?
C38 C35 C34 C33 -178.1(6) . . . . ?
C45 C42 C43 C44 179.5(6) . . . . ?
C45 C42 C41 C40 -177.4(6) . . . . ?

_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 3.835
_oxdiff_exptl_absorpt_empirical_full_min 0.493
# start Validation Reply Form
_vrf_PLAT213_ukt-tbu_auto        
;
PROBLEM: Atom C21             has ADP max/min Ratio .....        6.0 prolat
RESPONSE: These alerts are generated because there is a large amount of 
disorder in the structure. In particular the disordered side-chains 
are very dynamic.
;
_vrf_PLAT220_ukt-tbu_auto        
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        8.0 Ratio 
RESPONSE:These alerts are generated because there is a large amount of 
disorder in the structure.
;
_vrf_PLAT242_ukt-tbu_auto        
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        C18 Check 
RESPONSE:These alerts are generated because there is a large amount of 
disorder in the structure.
;
# end Validation Reply Form
