# Supplementary Information (SI) for Organic & Biomolecular Chemistry.
# 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_sjg_ry_05_pmethoxy_autored
_database_code_depnum_ccdc_archive 'CCDC 2551280'
loop_
_audit_author_name
_audit_author_address
'Darshan Mhatre'
;Indian Institute of Technology Bombay
India
;
_audit_update_record             
;
2026-05-04 deposited with the CCDC.	2026-06-10 downloaded from the CCDC.
;
_audit_creation_date             2025-08-03
_audit_creation_method           
;
Olex2 1.5-ac6-016
(compiled 2024.01.13 svn.r2f8d729c for Rigaku Oxford Diffraction, GUI svn.r6897)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        SJG-RY-05-P-METHOXY
_chemical_formula_moiety         'C35 H35 N O5 S3'
_chemical_formula_sum            'C35 H35 N O5 S3'
_chemical_formula_weight         645.82
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   11.8441(3)
_cell_length_b                   12.1655(3)
_cell_length_c                   12.5634(3)
_cell_angle_alpha                64.953(3)
_cell_angle_beta                 78.227(2)
_cell_angle_gamma                76.682(2)
_cell_volume                     1584.22(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    13628
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      26.6190
_cell_measurement_theta_min      1.8270
_shelx_estimated_absorpt_T_max   0.929
_shelx_estimated_absorpt_T_min   0.827
_exptl_absorpt_coefficient_mu    0.278
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53450
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.105a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             680
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.71
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.27
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1181
_diffrn_reflns_av_unetI/netI     0.0445
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            58513
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.873
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_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  φ   -339.92  20.08   1.00    2.00  15.82  -9.84 -59.25    --   360
  2  ω    -65.46  -0.46   1.00    2.00    --  -19.39  94.56 -70.84   65
  3  ω    -65.46  -0.46   1.00    2.00    --  -19.39  94.56 145.16   65
  4  ω   -100.80  15.20   1.00    2.00    --   -9.84 -59.25 164.08  116
  5  ω    -65.46  -0.46   1.00    2.00    --  -19.39  94.56   1.16   65
  6  ω   -100.80  15.20   1.00    2.00    --   -9.84 -59.25 -51.92  116
  7  ω    -65.46  -0.46   1.00    2.00    --  -19.39  94.56-142.84   65
  8  ω   -100.81  15.19   1.00    2.00    --   -9.84 -59.25  92.08  116
  9  φ   -349.73  10.27   1.00    2.00   6.61  -9.84 -31.50    --   360
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0050845000
_diffrn_orient_matrix_UB_12      -0.0631258000
_diffrn_orient_matrix_UB_13      0.0306363000
_diffrn_orient_matrix_UB_21      0.0370825000
_diffrn_orient_matrix_UB_22      -0.0129519000
_diffrn_orient_matrix_UB_23      -0.0466939000
_diffrn_orient_matrix_UB_31      0.0494214000
_diffrn_orient_matrix_UB_32      -0.0100580000
_diffrn_orient_matrix_UB_33      0.0286730000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4626
_reflns_number_total             5574
_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 1.171.43.105a (Rigaku OD, 2024)'
_computing_data_collection       
'PROGRAM:BIS V6.2.16/2021-10-22 && APEX4 2021.4-0                                '
_computing_data_reduction        'CrysAlisPro 1.171.43.105a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5-ac6-016 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac6-016 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.292
_refine_diff_density_min         -0.436
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     400
_refine_ls_number_reflns         5574
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0406
_refine_ls_restrained_S_all      1.044
_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)+(0.0480P)²+0.6889P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1012
_refine_ls_wR_factor_ref         0.1110
_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:
 C00A(H00A), C00N(H00N)
2.b Secondary CH2 refined with riding coordinates:
 C00G(H00B,H00C), C00L(H00D,H00F), C011(H01A,H01B)
2.c Aromatic/amide H refined with riding coordinates:
 C00E(H00E), C00I(H00I), C00K(H00K), C00P(H00P), C00Q(H00Q), C00S(H00S),
 C00T(H00T), C00U(H00U), C00V(H00V), C00W(H00W), C00X(H00X), C00Y(H00Y),
 C00Z(H00Z), C010(H010), C012(H012), C015(H015), C017(H017), C018(H018)
2.d Idealised Me refined as rotating group:
 C013(H01C,H01D,H01E), C014(H01F,H01G,H01H), C016(H01I,H01J,H01K)
;
_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
S01 S 0.55120(4) 0.22508(5) 0.75066(5) 0.03183(15) Uani 1 1 d . . . . .
S02 S 1.00553(5) 0.22414(5) 0.65394(5) 0.03734(16) Uani 1 1 d . . . . .
S03 S 0.93515(5) 0.42977(6) 0.41031(5) 0.03885(16) Uani 1 1 d . . . . .
O004 O 0.77749(13) 0.06775(14) 0.98784(13) 0.0383(4) Uani 1 1 d . . . . .
O005 O 0.57060(14) 0.12318(15) 0.86014(13) 0.0421(4) Uani 1 1 d . . . . .
O006 O 0.69239(13) 0.75386(15) 0.84497(14) 0.0416(4) Uani 1 1 d . . . . .
O007 O 0.44155(12) 0.30587(15) 0.73738(14) 0.0419(4) Uani 1 1 d . . . . .
O008 O 0.67663(15) 0.22309(16) 1.03802(15) 0.0482(4) Uani 1 1 d . . . . .
N009 N 0.64978(14) 0.31093(15) 0.72358(15) 0.0284(4) Uani 1 1 d . . . . .
C00A C 0.77099(17) 0.25141(18) 0.74703(17) 0.0285(4) Uani 1 1 d . . . . .
H00A H 0.774173 0.161413 0.770334 0.034 Uiso 1 1 calc R U . . .
C00B C 0.85799(17) 0.29459(18) 0.63660(18) 0.0291(4) Uani 1 1 d . . . . .
C00C C 0.82793(17) 0.38267(18) 0.53385(18) 0.0285(4) Uani 1 1 d . . . . .
C00D C 0.64998(17) 0.52468(18) 0.69204(17) 0.0280(4) Uani 1 1 d . . . . .
C00E C 0.57965(18) 0.61275(19) 0.83927(18) 0.0325(5) Uani 1 1 d . . . . .
H00E H 0.523081 0.620616 0.902259 0.039 Uiso 1 1 calc R U . . .
C00F C 0.57725(18) 0.16613(19) 0.64033(18) 0.0305(5) Uani 1 1 d . . . . .
C00G C 0.70519(17) 0.4525(2) 0.51966(18) 0.0313(5) Uani 1 1 d . . . . .
H00B H 0.666599 0.421480 0.477467 0.038 Uiso 1 1 calc R U . . .
H00C H 0.708751 0.540500 0.470379 0.038 Uiso 1 1 calc R U . . .
C00H C 0.67328(18) 0.67662(19) 0.79999(19) 0.0324(5) Uani 1 1 d . . . . .
C00I C 0.56975(17) 0.53732(19) 0.78537(18) 0.0315(5) Uani 1 1 d . . . . .
H00I H 0.506131 0.492874 0.813102 0.038 Uiso 1 1 calc R U . . .
C00J C 0.99292(17) 0.0659(2) 0.70971(19) 0.0337(5) Uani 1 1 d . . . . .
C00K C 0.74323(18) 0.58864(19) 0.65475(19) 0.0333(5) Uani 1 1 d . . . . .
H00K H 0.799566 0.581309 0.591406 0.040 Uiso 1 1 calc R U . . .
C00L C 0.80213(19) 0.2660(2) 0.85346(18) 0.0341(5) Uani 1 1 d . . . . .
H00D H 0.887858 0.244601 0.854663 0.041 Uiso 1 1 calc R U . . .
H00F H 0.778829 0.353081 0.843320 0.041 Uiso 1 1 calc R U . . .
C00M C 0.86531(18) 0.4428(2) 0.29219(18) 0.0333(5) Uani 1 1 d . . . . .
C00N C 0.63170(17) 0.44068(18) 0.63776(18) 0.0293(4) Uani 1 1 d . . . . .
H00N H 0.547904 0.462085 0.623327 0.035 Uiso 1 1 calc R U . . .
C00O C 0.74335(18) 0.1865(2) 0.96940(19) 0.0345(5) Uani 1 1 d . . . . .
C00P C 0.75532(18) 0.6627(2) 0.7083(2) 0.0365(5) Uani 1 1 d . . . . .
H00P H 0.820517 0.704765 0.682327 0.044 Uiso 1 1 calc R U . . .
C00Q C 0.79602(19) 0.3592(2) 0.30412(19) 0.0365(5) Uani 1 1 d . . . . .
H00Q H 0.779457 0.295697 0.379190 0.044 Uiso 1 1 calc R U . . .
C00R C 0.6243(2) 0.0784(2) 0.4614(2) 0.0391(5) Uani 1 1 d . . . . .
C00S C 0.52316(19) 0.2302(2) 0.53826(19) 0.0364(5) Uani 1 1 d . . . . .
H00S H 0.470081 0.304440 0.528799 0.044 Uiso 1 1 calc R U . . .
C00T C 1.0222(2) -0.0137(2) 0.8213(2) 0.0430(6) Uani 1 1 d . . . . .
H00T H 1.044526 0.017015 0.870611 0.052 Uiso 1 1 calc R U . . .
C00U C 0.6531(2) 0.0571(2) 0.6546(2) 0.0423(6) Uani 1 1 d . . . . .
H00U H 0.689302 0.012040 0.725044 0.051 Uiso 1 1 calc R U . . .
C00V C 0.7513(2) 0.3687(2) 0.2067(2) 0.0447(6) Uani 1 1 d . . . . .
H00V H 0.702297 0.312840 0.215440 0.054 Uiso 1 1 calc R U . . .
C00W C 0.5470(2) 0.1854(2) 0.4505(2) 0.0406(5) Uani 1 1 d . . . . .
H00W H 0.509339 0.229227 0.380919 0.049 Uiso 1 1 calc R U . . .
C00X C 0.9852(2) -0.1830(2) 0.7917(2) 0.0477(6) Uani 1 1 d . . . . .
H00X H 0.982524 -0.268314 0.819640 0.057 Uiso 1 1 calc R U . . .
C00Y C 1.0190(2) -0.1378(2) 0.8609(2) 0.0503(6) Uani 1 1 d . . . . .
H00Y H 1.040412 -0.192144 0.937035 0.060 Uiso 1 1 calc R U . . .
C00Z C 0.6756(2) 0.0145(2) 0.5649(2) 0.0482(6) Uani 1 1 d . . . . .
H00Z H 0.727449 -0.060474 0.574687 0.058 Uiso 1 1 calc R U . . .
C010 C 0.8907(2) 0.5335(2) 0.1822(2) 0.0468(6) Uani 1 1 d . . . . .
H010 H 0.937842 0.591003 0.173218 0.056 Uiso 1 1 calc R U . . .
C011 C 0.7168(2) -0.0210(2) 1.0886(2) 0.0468(6) Uani 1 1 d . . . . .
H01A H 0.634644 -0.011086 1.075899 0.056 Uiso 1 1 calc R U . . .
H01B H 0.717213 -0.008850 1.161595 0.056 Uiso 1 1 calc R U . . .
C012 C 0.7771(2) 0.4584(3) 0.0972(2) 0.0536(7) Uani 1 1 d . . . . .
H012 H 0.746933 0.464011 0.030223 0.064 Uiso 1 1 calc R U . . .
C013 C 0.6019(2) 0.7827(3) 0.9288(2) 0.0497(6) Uani 1 1 d . . . . .
H01C H 0.527183 0.810570 0.896031 0.075 Uiso 1 1 calc R U . . .
H01D H 0.620546 0.847936 0.945276 0.075 Uiso 1 1 calc R U . . .
H01E H 0.596275 0.709173 1.002339 0.075 Uiso 1 1 calc R U . . .
C014 C 0.7799(2) -0.1465(2) 1.0999(2) 0.0514(6) Uani 1 1 d . . . . .
H01F H 0.784617 -0.154942 1.024805 0.077 Uiso 1 1 calc R U . . .
H01G H 0.737339 -0.208844 1.162842 0.077 Uiso 1 1 calc R U . . .
H01H H 0.858916 -0.157810 1.119269 0.077 Uiso 1 1 calc R U . . .
C015 C 0.9593(2) 0.0192(2) 0.6407(2) 0.0510(6) Uani 1 1 d . . . . .
H015 H 0.938748 0.072692 0.563986 0.061 Uiso 1 1 calc R U . . .
C016 C 0.6524(3) 0.0327(3) 0.3630(2) 0.0557(7) Uani 1 1 d . . . . .
H01I H 0.583077 0.054030 0.322519 0.084 Uiso 1 1 calc R U . . .
H01J H 0.676033 -0.056774 0.396156 0.084 Uiso 1 1 calc R U . . .
H01K H 0.716327 0.071233 0.306321 0.084 Uiso 1 1 calc R U . . .
C017 C 0.8469(3) 0.5400(3) 0.0850(2) 0.0596(8) Uani 1 1 d . . . . .
H017 H 0.865383 0.601606 0.009224 0.071 Uiso 1 1 calc R U . . .
C018 C 0.9553(2) -0.1046(3) 0.6820(3) 0.0580(7) Uani 1 1 d . . . . .
H018 H 0.931538 -0.135666 0.633731 0.070 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
S01 O005 1.4267(16) . ?
S01 O007 1.4290(16) . ?
S01 N009 1.6336(17) . ?
S01 C00F 1.760(2) . ?
S02 C00B 1.773(2) . ?
S02 C00J 1.779(2) . ?
S03 C00C 1.769(2) . ?
S03 C00M 1.776(2) . ?
O004 C00O 1.338(3) . ?
O004 C011 1.454(3) . ?
O006 C00H 1.361(3) . ?
O006 C013 1.435(3) . ?
O008 C00O 1.204(3) . ?
N009 C00A 1.478(2) . ?
N009 C00N 1.482(3) . ?
C00A H00A 1.0000 . ?
C00A C00B 1.520(3) . ?
C00A C00L 1.545(3) . ?
C00B C00C 1.335(3) . ?
C00C C00G 1.509(3) . ?
C00D C00I 1.390(3) . ?
C00D C00K 1.386(3) . ?
C00D C00N 1.519(3) . ?
C00E H00E 0.9500 . ?
C00E C00H 1.388(3) . ?
C00E C00I 1.387(3) . ?
C00F C00S 1.386(3) . ?
C00F C00U 1.383(3) . ?
C00G H00B 0.9900 . ?
C00G H00C 0.9900 . ?
C00G C00N 1.526(3) . ?
C00H C00P 1.390(3) . ?
C00I H00I 0.9500 . ?
C00J C00T 1.384(3) . ?
C00J C015 1.377(3) . ?
C00K H00K 0.9500 . ?
C00K C00P 1.378(3) . ?
C00L H00D 0.9900 . ?
C00L H00F 0.9900 . ?
C00L C00O 1.498(3) . ?
C00M C00Q 1.391(3) . ?
C00M C010 1.382(3) . ?
C00N H00N 1.0000 . ?
C00P H00P 0.9500 . ?
C00Q H00Q 0.9500 . ?
C00Q C00V 1.382(3) . ?
C00R C00W 1.379(3) . ?
C00R C00Z 1.382(3) . ?
C00R C016 1.510(3) . ?
C00S H00S 0.9500 . ?
C00S C00W 1.380(3) . ?
C00T H00T 0.9500 . ?
C00T C00Y 1.382(3) . ?
C00U H00U 0.9500 . ?
C00U C00Z 1.385(3) . ?
C00V H00V 0.9500 . ?
C00V C012 1.374(4) . ?
C00W H00W 0.9500 . ?
C00X H00X 0.9500 . ?
C00X C00Y 1.367(4) . ?
C00X C018 1.365(4) . ?
C00Y H00Y 0.9500 . ?
C00Z H00Z 0.9500 . ?
C010 H010 0.9500 . ?
C010 C017 1.386(4) . ?
C011 H01A 0.9900 . ?
C011 H01B 0.9900 . ?
C011 C014 1.497(4) . ?
C012 H012 0.9500 . ?
C012 C017 1.376(4) . ?
C013 H01C 0.9800 . ?
C013 H01D 0.9800 . ?
C013 H01E 0.9800 . ?
C014 H01F 0.9800 . ?
C014 H01G 0.9800 . ?
C014 H01H 0.9800 . ?
C015 H015 0.9500 . ?
C015 C018 1.379(4) . ?
C016 H01I 0.9800 . ?
C016 H01J 0.9800 . ?
C016 H01K 0.9800 . ?
C017 H017 0.9500 . ?
C018 H018 0.9500 . ?

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
O005 S01 O007 120.54(10) . . ?
O005 S01 N009 106.81(9) . . ?
O005 S01 C00F 107.17(10) . . ?
O007 S01 N009 106.07(9) . . ?
O007 S01 C00F 107.57(10) . . ?
N009 S01 C00F 108.19(9) . . ?
C00B S02 C00J 101.10(9) . . ?
C00C S03 C00M 102.77(10) . . ?
C00O O004 C011 117.29(18) . . ?
C00H O006 C013 117.31(17) . . ?
C00A N009 S01 119.13(13) . . ?
C00A N009 C00N 117.49(15) . . ?
C00N N009 S01 119.50(13) . . ?
N009 C00A H00A 106.8 . . ?
N009 C00A C00B 111.91(16) . . ?
N009 C00A C00L 110.99(16) . . ?
C00B C00A H00A 106.8 . . ?
C00B C00A C00L 113.19(16) . . ?
C00L C00A H00A 106.8 . . ?
C00A C00B S02 115.48(14) . . ?
C00C C00B S02 121.29(16) . . ?
C00C C00B C00A 123.19(18) . . ?
C00B C00C S03 120.35(16) . . ?
C00B C00C C00G 122.44(18) . . ?
C00G C00C S03 117.05(15) . . ?
C00I C00D C00N 118.45(18) . . ?
C00K C00D C00I 117.83(19) . . ?
C00K C00D C00N 123.71(18) . . ?
C00H C00E H00E 120.4 . . ?
C00I C00E H00E 120.4 . . ?
C00I C00E C00H 119.13(19) . . ?
C00S C00F S01 119.85(17) . . ?
C00U C00F S01 120.01(16) . . ?
C00U C00F C00S 120.1(2) . . ?
C00C C00G H00B 109.0 . . ?
C00C C00G H00C 109.0 . . ?
C00C C00G C00N 112.81(16) . . ?
H00B C00G H00C 107.8 . . ?
C00N C00G H00B 109.0 . . ?
C00N C00G H00C 109.0 . . ?
O006 C00H C00E 124.8(2) . . ?
O006 C00H C00P 115.95(19) . . ?
C00E C00H C00P 119.27(19) . . ?
C00D C00I H00I 119.0 . . ?
C00E C00I C00D 122.07(19) . . ?
C00E C00I H00I 119.0 . . ?
C00T C00J S02 120.54(17) . . ?
C015 C00J S02 120.65(17) . . ?
C015 C00J C00T 118.7(2) . . ?
C00D C00K H00K 119.6 . . ?
C00P C00K C00D 120.9(2) . . ?
C00P C00K H00K 119.6 . . ?
C00A C00L H00D 109.1 . . ?
C00A C00L H00F 109.1 . . ?
H00D C00L H00F 107.8 . . ?
C00O C00L C00A 112.62(17) . . ?
C00O C00L H00D 109.1 . . ?
C00O C00L H00F 109.1 . . ?
C00Q C00M S03 122.62(16) . . ?
C010 C00M S03 117.53(18) . . ?
C010 C00M C00Q 119.6(2) . . ?
N009 C00N C00D 110.03(16) . . ?
N009 C00N C00G 109.79(16) . . ?
N009 C00N H00N 106.9 . . ?
C00D C00N C00G 115.79(17) . . ?
C00D C00N H00N 106.9 . . ?
C00G C00N H00N 106.9 . . ?
O004 C00O C00L 110.32(19) . . ?
O008 C00O O004 124.3(2) . . ?
O008 C00O C00L 125.4(2) . . ?
C00H C00P H00P 119.6 . . ?
C00K C00P C00H 120.8(2) . . ?
C00K C00P H00P 119.6 . . ?
C00M C00Q H00Q 120.0 . . ?
C00V C00Q C00M 119.9(2) . . ?
C00V C00Q H00Q 120.0 . . ?
C00W C00R C00Z 118.1(2) . . ?
C00W C00R C016 120.9(2) . . ?
C00Z C00R C016 121.0(2) . . ?
C00F C00S H00S 120.3 . . ?
C00W C00S C00F 119.5(2) . . ?
C00W C00S H00S 120.3 . . ?
C00J C00T H00T 120.0 . . ?
C00Y C00T C00J 120.1(2) . . ?
C00Y C00T H00T 120.0 . . ?
C00F C00U H00U 120.5 . . ?
C00F C00U C00Z 119.1(2) . . ?
C00Z C00U H00U 120.5 . . ?
C00Q C00V H00V 119.8 . . ?
C012 C00V C00Q 120.4(2) . . ?
C012 C00V H00V 119.8 . . ?
C00R C00W C00S 121.5(2) . . ?
C00R C00W H00W 119.2 . . ?
C00S C00W H00W 119.2 . . ?
C00Y C00X H00X 120.3 . . ?
C018 C00X H00X 120.3 . . ?
C018 C00X C00Y 119.4(2) . . ?
C00T C00Y H00Y 119.7 . . ?
C00X C00Y C00T 120.6(2) . . ?
C00X C00Y H00Y 119.7 . . ?
C00R C00Z C00U 121.6(2) . . ?
C00R C00Z H00Z 119.2 . . ?
C00U C00Z H00Z 119.2 . . ?
C00M C010 H010 120.2 . . ?
C00M C010 C017 119.7(2) . . ?
C017 C010 H010 120.2 . . ?
O004 C011 H01A 110.3 . . ?
O004 C011 H01B 110.3 . . ?
O004 C011 C014 107.3(2) . . ?
H01A C011 H01B 108.5 . . ?
C014 C011 H01A 110.3 . . ?
C014 C011 H01B 110.3 . . ?
C00V C012 H012 120.2 . . ?
C00V C012 C017 119.6(2) . . ?
C017 C012 H012 120.2 . . ?
O006 C013 H01C 109.5 . . ?
O006 C013 H01D 109.5 . . ?
O006 C013 H01E 109.5 . . ?
H01C C013 H01D 109.5 . . ?
H01C C013 H01E 109.5 . . ?
H01D C013 H01E 109.5 . . ?
C011 C014 H01F 109.5 . . ?
C011 C014 H01G 109.5 . . ?
C011 C014 H01H 109.5 . . ?
H01F C014 H01G 109.5 . . ?
H01F C014 H01H 109.5 . . ?
H01G C014 H01H 109.5 . . ?
C00J C015 H015 119.8 . . ?
C00J C015 C018 120.5(2) . . ?
C018 C015 H015 119.8 . . ?
C00R C016 H01I 109.5 . . ?
C00R C016 H01J 109.5 . . ?
C00R C016 H01K 109.5 . . ?
H01I C016 H01J 109.5 . . ?
H01I C016 H01K 109.5 . . ?
H01J C016 H01K 109.5 . . ?
C010 C017 H017 119.6 . . ?
C012 C017 C010 120.7(2) . . ?
C012 C017 H017 119.6 . . ?
C00X C018 C015 120.6(2) . . ?
C00X C018 H018 119.7 . . ?
C015 C018 H018 119.7 . . ?

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
S01 N009 C00A C00B 122.14(16) . . . . ?
S01 N009 C00A C00L -110.35(17) . . . . ?
S01 N009 C00N C00D 129.77(15) . . . . ?
S01 N009 C00N C00G -101.67(17) . . . . ?
S01 C00F C00S C00W 177.89(17) . . . . ?
S01 C00F C00U C00Z -177.75(19) . . . . ?
S02 C00B C00C S03 1.2(2) . . . . ?
S02 C00B C00C C00G -174.10(15) . . . . ?
S02 C00J C00T C00Y -176.03(19) . . . . ?
S02 C00J C015 C018 176.7(2) . . . . ?
S03 C00C C00G C00N -158.16(15) . . . . ?
S03 C00M C00Q C00V -175.03(17) . . . . ?
S03 C00M C010 C017 174.1(2) . . . . ?
O005 S01 N009 C00A 41.45(17) . . . . ?
O005 S01 N009 C00N -161.27(14) . . . . ?
O005 S01 C00F C00S 154.23(17) . . . . ?
O005 S01 C00F C00U -26.9(2) . . . . ?
O006 C00H C00P C00K -178.70(19) . . . . ?
O007 S01 N009 C00A 171.20(14) . . . . ?
O007 S01 N009 C00N -31.52(17) . . . . ?
O007 S01 C00F C00S 23.3(2) . . . . ?
O007 S01 C00F C00U -157.84(18) . . . . ?
N009 S01 C00F C00S -90.92(18) . . . . ?
N009 S01 C00F C00U 88.0(2) . . . . ?
N009 C00A C00B S02 -177.67(13) . . . . ?
N009 C00A C00B C00C 4.8(3) . . . . ?
N009 C00A C00L C00O 72.9(2) . . . . ?
C00A N009 C00N C00D -72.6(2) . . . . ?
C00A N009 C00N C00G 56.0(2) . . . . ?
C00A C00B C00C S03 178.68(15) . . . . ?
C00A C00B C00C C00G 3.3(3) . . . . ?
C00A C00L C00O O004 61.6(2) . . . . ?
C00A C00L C00O O008 -119.9(2) . . . . ?
C00B S02 C00J C00T -117.57(19) . . . . ?
C00B S02 C00J C015 65.6(2) . . . . ?
C00B C00A C00L C00O -160.29(18) . . . . ?
C00B C00C C00G C00N 17.3(3) . . . . ?
C00C S03 C00M C00Q -39.8(2) . . . . ?
C00C S03 C00M C010 146.28(18) . . . . ?
C00C C00G C00N N009 -44.3(2) . . . . ?
C00C C00G C00N C00D 81.0(2) . . . . ?
C00D C00K C00P C00H -1.0(3) . . . . ?
C00E C00H C00P C00K 1.4(3) . . . . ?
C00F S01 N009 C00A -73.63(16) . . . . ?
C00F S01 N009 C00N 83.65(16) . . . . ?
C00F C00S C00W C00R -0.5(3) . . . . ?
C00F C00U C00Z C00R 0.2(4) . . . . ?
C00H C00E C00I C00D -0.8(3) . . . . ?
C00I C00D C00K C00P -0.3(3) . . . . ?
C00I C00D C00N N009 -68.1(2) . . . . ?
C00I C00D C00N C00G 166.75(17) . . . . ?
C00I C00E C00H O006 179.61(19) . . . . ?
C00I C00E C00H C00P -0.5(3) . . . . ?
C00J S02 C00B C00A 55.42(17) . . . . ?
C00J S02 C00B C00C -126.94(18) . . . . ?
C00J C00T C00Y C00X -1.1(4) . . . . ?
C00J C015 C018 C00X -0.4(4) . . . . ?
C00K C00D C00I C00E 1.2(3) . . . . ?
C00K C00D C00N N009 111.1(2) . . . . ?
C00K C00D C00N C00G -14.1(3) . . . . ?
C00L C00A C00B S02 56.0(2) . . . . ?
C00L C00A C00B C00C -121.6(2) . . . . ?
C00M S03 C00C C00B 137.20(17) . . . . ?
C00M S03 C00C C00G -47.22(17) . . . . ?
C00M C00Q C00V C012 1.6(3) . . . . ?
C00M C010 C017 C012 1.0(4) . . . . ?
C00N N009 C00A C00B -35.6(2) . . . . ?
C00N N009 C00A C00L 91.9(2) . . . . ?
C00N C00D C00I C00E -179.55(18) . . . . ?
C00N C00D C00K C00P -179.50(19) . . . . ?
C00O O004 C011 C014 -172.84(19) . . . . ?
C00Q C00M C010 C017 -0.1(4) . . . . ?
C00Q C00V C012 C017 -0.7(4) . . . . ?
C00S C00F C00U C00Z 1.1(4) . . . . ?
C00T C00J C015 C018 -0.2(4) . . . . ?
C00U C00F C00S C00W -1.0(3) . . . . ?
C00V C012 C017 C010 -0.6(4) . . . . ?
C00W C00R C00Z C00U -1.6(4) . . . . ?
C00Y C00X C018 C015 0.2(4) . . . . ?
C00Z C00R C00W C00S 1.8(4) . . . . ?
C010 C00M C00Q C00V -1.2(3) . . . . ?
C011 O004 C00O O008 9.5(3) . . . . ?
C011 O004 C00O C00L -171.85(17) . . . . ?
C013 O006 C00H C00E -8.0(3) . . . . ?
C013 O006 C00H C00P 172.1(2) . . . . ?
C015 C00J C00T C00Y 0.9(3) . . . . ?
C016 C00R C00W C00S -178.1(2) . . . . ?
C016 C00R C00Z C00U 178.2(2) . . . . ?
C018 C00X C00Y C00T 0.5(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.089
_oxdiff_exptl_absorpt_empirical_full_min 0.491
####################################################################### 
# 
# 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_sjg_ry_04_741_autored
_database_code_depnum_ccdc_archive 'CCDC 2551281'
loop_
_audit_author_name
_audit_author_address
'Darshan Mhatre'
;Indian Institute of Technology Bombay
India
;
_audit_update_record             
;
2026-05-04 deposited with the CCDC.	2026-06-10 downloaded from the CCDC.
;
_audit_creation_date             2026-04-29
_audit_creation_method           
;
Olex2 1.5-ac6-016
(compiled 2024.01.13 svn.r2f8d729c for Rigaku Oxford Diffraction, GUI svn.r6897)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H33 N O2 S3'
_chemical_formula_sum            'C29 H33 N O2 S3'
_chemical_formula_weight         523.74
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   32.7633(9)
_cell_length_b                   9.4879(3)
_cell_length_c                   17.0617(6)
_cell_angle_alpha                90
_cell_angle_beta                 102.720(3)
_cell_angle_gamma                90
_cell_volume                     5173.5(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    8020
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      26.9240
_cell_measurement_theta_min      2.2150
_shelx_estimated_absorpt_T_max   0.909
_shelx_estimated_absorpt_T_min   0.805
_exptl_absorpt_coefficient_mu    0.315
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45264
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.105a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2224
_exptl_crystal_size_max          0.72
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.31
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0825
_diffrn_reflns_av_unetI/netI     0.0400
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            37586
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.995
_diffrn_reflns_theta_max         24.995
_diffrn_reflns_theta_min         2.239
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_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   -130.24  15.76   1.00    2.00    --  -25.53 -59.25-135.92  146
  2  ω   -130.24  15.76   1.00    2.00    --  -25.53 -59.25  71.08  146
  3  ω   -130.24  15.76   1.00    2.00    --  -25.53 -59.25 -33.92  146
  4  ω   -130.24  15.76   1.00    2.00    --  -25.53 -59.25 122.08  146
  5  ω   -130.24  15.76   1.00    2.00    --  -25.53 -59.25 -84.92  146
  6  ω   -130.24  15.76   1.00    2.00    --  -25.53 -59.25  20.08  146
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0202489000
_diffrn_orient_matrix_UB_12      -0.0288231000
_diffrn_orient_matrix_UB_13      0.0028750000
_diffrn_orient_matrix_UB_21      0.0080463000
_diffrn_orient_matrix_UB_22      0.0685727000
_diffrn_orient_matrix_UB_23      -0.0034685000
_diffrn_orient_matrix_UB_31      0.0041896000
_diffrn_orient_matrix_UB_32      0.0076008000
_diffrn_orient_matrix_UB_33      0.0423812000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3781
_reflns_number_total             4553
_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 1.171.43.105a (Rigaku OD, 2024)'
_computing_data_collection       
'PROGRAM:BIS V6.2.16/2021-10-22 && APEX4 2021.4-0                                '
_computing_data_reduction        'CrysAlisPro 1.171.43.105a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5-ac6-016 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac6-016 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.279
_refine_diff_density_min         -0.566
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         4553
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0562
_refine_ls_R_factor_gt           0.0455
_refine_ls_restrained_S_all      1.097
_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)+(0.0876P)²+0.5829P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1300
_refine_ls_wR_factor_ref         0.1428
_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:
 C00A(H00C)
2.b Secondary CH2 refined with riding coordinates:
 C009(H00A,H00B), C00E(H00E,H00F), C00G(H00H,H00I), C00J(H00J,H00K), C00L(H00M,
 H00N), C00V(H00Y,H)
2.c Aromatic/amide H refined with riding coordinates:
 C008(H008), C00B(H00D), C00F(H00G), C00K(H00L), C00N(H00O), C00O(H00P),
 C00P(H00Q), C00Q(H00R), C00R(H00S), C00S(H00T), C00U(H00X), C00W(H00Z),
 C00X(H00), C00Y(H1)
2.d Idealised Me refined as rotating group:
 C00T(H00U,H00V,H00W), C00Z(H2,HA,HB)
;
_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
S01 S 0.43781(2) 0.79159(5) 0.34615(3) 0.02641(18) Uani 1 1 d . . . . .
S02 S 0.29209(2) 0.62587(7) 0.17934(4) 0.0389(2) Uani 1 1 d . . . . .
S03 S 0.34919(2) 0.42692(7) 0.10885(4) 0.0424(2) Uani 1 1 d . . . . .
O004 O 0.47713(5) 0.84275(16) 0.33708(10) 0.0326(4) Uani 1 1 d . . . . .
O005 O 0.41667(5) 0.85860(16) 0.39988(9) 0.0314(4) Uani 1 1 d . . . . .
N006 N 0.40702(6) 0.79919(17) 0.25840(11) 0.0256(4) Uani 1 1 d . . . . .
C007 C 0.44535(7) 0.6158(2) 0.37745(13) 0.0257(5) Uani 1 1 d . . . . .
C008 C 0.41588(7) 0.5496(2) 0.41000(13) 0.0298(5) Uani 1 1 d . . . . .
H008 H 0.391010 0.597726 0.414157 0.036 Uiso 1 1 calc R U . . .
C009 C 0.42260(7) 0.7640(2) 0.18795(14) 0.0289(5) Uani 1 1 d . . . . .
H00A H 0.453053 0.782757 0.198568 0.035 Uiso 1 1 calc R U . . .
H00B H 0.408738 0.824379 0.142509 0.035 Uiso 1 1 calc R U . . .
C00A C 0.36170(7) 0.7849(2) 0.24900(14) 0.0282(5) Uani 1 1 d . . . . .
H00C H 0.356278 0.767849 0.303646 0.034 Uiso 1 1 calc R U . . .
C00B C 0.48101(7) 0.5463(2) 0.37121(13) 0.0306(5) Uani 1 1 d . . . . .
H00D H 0.501243 0.591952 0.347819 0.037 Uiso 1 1 calc R U . . .
C00C C 0.45868(7) 0.3422(2) 0.43226(14) 0.0320(5) Uani 1 1 d . . . . .
C00D C 0.37029(7) 0.5755(2) 0.16494(13) 0.0296(5) Uani 1 1 d . . . . .
C00E C 0.41453(7) 0.6118(2) 0.16566(15) 0.0315(5) Uani 1 1 d . . . . .
H00E H 0.420243 0.594320 0.111877 0.038 Uiso 1 1 calc R U . . .
H00F H 0.433478 0.551299 0.204920 0.038 Uiso 1 1 calc R U . . .
C00F C 0.42249(7) 0.4135(2) 0.43657(14) 0.0327(5) Uani 1 1 d . . . . .
H00G H 0.401773 0.367264 0.458369 0.039 Uiso 1 1 calc R U . . .
C00G C 0.34037(7) 0.9229(2) 0.21840(14) 0.0337(5) Uani 1 1 d . . . . .
H00H H 0.350974 0.954827 0.171333 0.040 Uiso 1 1 calc R U . . .
H00I H 0.309919 0.906270 0.200306 0.040 Uiso 1 1 calc R U . . .
C00H C 0.28267(7) 0.6217(2) 0.27687(15) 0.0329(5) Uani 1 1 d . . . . .
C00I C 0.38991(7) 0.3039(2) 0.13389(15) 0.0319(5) Uani 1 1 d . . . . .
C00J C 0.34757(7) 1.0380(2) 0.28111(14) 0.0331(5) Uani 1 1 d . . . . .
H00J H 0.378030 1.046676 0.303360 0.040 Uiso 1 1 calc R U . . .
H00K H 0.337744 1.128407 0.254619 0.040 Uiso 1 1 calc R U . . .
C00K C 0.39768(8) 0.2180(2) 0.07404(15) 0.0353(6) Uani 1 1 d . . . . .
H00L H 0.382162 0.229330 0.020410 0.042 Uiso 1 1 calc R U . . .
C00L C 0.32614(7) 1.0150(2) 0.34931(14) 0.0337(5) Uani 1 1 d . . . . .
H00M H 0.334384 0.921878 0.373885 0.040 Uiso 1 1 calc R U . . .
H00N H 0.295482 1.013943 0.328025 0.040 Uiso 1 1 calc R U . . .
C00M C 0.34606(7) 0.6572(2) 0.19827(14) 0.0293(5) Uani 1 1 d . . . . .
C00N C 0.41223(7) 0.2848(2) 0.21171(14) 0.0331(5) Uani 1 1 d . . . . .
H00O H 0.406296 0.341358 0.253782 0.040 Uiso 1 1 calc R U . . .
C00O C 0.48759(7) 0.4103(2) 0.39880(15) 0.0336(5) Uani 1 1 d . . . . .
H00P H 0.512549 0.362828 0.394639 0.040 Uiso 1 1 calc R U . . .
C00P C 0.44282(8) 0.1848(2) 0.22832(16) 0.0368(6) Uani 1 1 d . . . . .
H00Q H 0.458773 0.173983 0.281659 0.044 Uiso 1 1 calc R U . . .
C00Q C 0.45063(8) 0.0997(2) 0.16821(16) 0.0384(6) Uani 1 1 d . . . . .
H00R H 0.471847 0.029777 0.179808 0.046 Uiso 1 1 calc R U . . .
C00R C 0.42772(8) 0.1163(2) 0.09176(16) 0.0396(6) Uani 1 1 d . . . . .
H00S H 0.432740 0.056290 0.050318 0.048 Uiso 1 1 calc R U . . .
C00S C 0.30211(8) 0.5231(3) 0.33149(15) 0.0402(6) Uani 1 1 d . . . . .
H00T H 0.321941 0.460241 0.317522 0.048 Uiso 1 1 calc R U . . .
C00T C 0.46586(9) 0.1954(2) 0.46349(16) 0.0417(6) Uani 1 1 d . . . . .
H00U H 0.462337 0.191934 0.519020 0.063 Uiso 1 1 calc R U . . .
H00V H 0.494327 0.165804 0.461863 0.063 Uiso 1 1 calc R U . . .
H00W H 0.445643 0.131846 0.430086 0.063 Uiso 1 1 calc R U . . .
C00U C 0.25387(8) 0.7117(3) 0.29692(17) 0.0415(6) Uani 1 1 d . . . . .
H00X H 0.240455 0.780557 0.259576 0.050 Uiso 1 1 calc R U . . .
C00V C 0.33677(10) 1.1271(3) 0.41295(17) 0.0493(7) Uani 1 1 d . . . . .
H00Y H 0.367434 1.127497 0.434102 0.059 Uiso 1 1 calc R U . . .
H H 0.328840 1.220093 0.387865 0.059 Uiso 1 1 calc R U . . .
C00W C 0.26411(9) 0.6044(3) 0.42521(19) 0.0541(8) Uani 1 1 d . . . . .
H00Z H 0.257610 0.598538 0.476703 0.065 Uiso 1 1 calc R U . . .
C00X C 0.29308(9) 0.5149(3) 0.40565(17) 0.0501(7) Uani 1 1 d . . . . .
H00 H 0.306832 0.447486 0.443551 0.060 Uiso 1 1 calc R U . . .
C00Y C 0.24457(9) 0.7017(3) 0.37124(19) 0.0520(8) Uani 1 1 d . . . . .
H1 H 0.224367 0.763129 0.385118 0.062 Uiso 1 1 calc R U . . .
C00Z C 0.31570(10) 1.1086(3) 0.48170(17) 0.0572(8) Uani 1 1 d . . . . .
H2 H 0.285339 1.116515 0.462164 0.086 Uiso 1 1 calc R U . . .
HA H 0.325423 1.181751 0.522059 0.086 Uiso 1 1 calc R U . . .
HB H 0.322557 1.015519 0.505891 0.086 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
S01 O004 1.4169(15) . ?
S01 O005 1.4155(16) . ?
S01 N006 1.6121(19) . ?
S01 C007 1.752(2) . ?
S02 C00H 1.758(3) . ?
S02 C00M 1.752(2) . ?
S03 C00D 1.758(2) . ?
S03 C00I 1.753(2) . ?
N006 C009 1.445(3) . ?
N006 C00A 1.464(3) . ?
C007 C008 1.368(3) . ?
C007 C00B 1.366(3) . ?
C008 H008 0.9500 . ?
C008 C00F 1.370(3) . ?
C009 H00A 0.9900 . ?
C009 H00B 0.9900 . ?
C009 C00E 1.503(3) . ?
C00A H00C 1.0000 . ?
C00A C00G 1.521(3) . ?
C00A C00M 1.511(3) . ?
C00B H00D 0.9500 . ?
C00B C00O 1.374(3) . ?
C00C C00F 1.381(3) . ?
C00C C00O 1.371(3) . ?
C00C C00T 1.492(3) . ?
C00D C00E 1.487(3) . ?
C00D C00M 1.324(3) . ?
C00E H00E 0.9900 . ?
C00E H00F 0.9900 . ?
C00F H00G 0.9500 . ?
C00G H00H 0.9900 . ?
C00G H00I 0.9900 . ?
C00G C00J 1.511(3) . ?
C00H C00S 1.374(4) . ?
C00H C00U 1.371(3) . ?
C00I C00K 1.374(3) . ?
C00I C00N 1.380(3) . ?
C00J H00J 0.9900 . ?
C00J H00K 0.9900 . ?
C00J C00L 1.501(3) . ?
C00K H00L 0.9500 . ?
C00K C00R 1.363(4) . ?
C00L H00M 0.9900 . ?
C00L H00N 0.9900 . ?
C00L C00V 1.505(3) . ?
C00N H00O 0.9500 . ?
C00N C00P 1.364(3) . ?
C00O H00P 0.9500 . ?
C00P H00Q 0.9500 . ?
C00P C00Q 1.373(3) . ?
C00Q H00R 0.9500 . ?
C00Q C00R 1.363(4) . ?
C00R H00S 0.9500 . ?
C00S H00T 0.9500 . ?
C00S C00X 1.364(4) . ?
C00T H00U 0.9800 . ?
C00T H00V 0.9800 . ?
C00T H00W 0.9800 . ?
C00U H00X 0.9500 . ?
C00U C00Y 1.371(4) . ?
C00V H00Y 0.9900 . ?
C00V H 0.9900 . ?
C00V C00Z 1.496(4) . ?
C00W H00Z 0.9500 . ?
C00W C00X 1.368(4) . ?
C00W C00Y 1.361(4) . ?
C00X H00 0.9500 . ?
C00Y H1 0.9500 . ?
C00Z H2 0.9800 . ?
C00Z HA 0.9800 . ?
C00Z HB 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
O004 S01 N006 106.34(10) . . ?
O004 S01 C007 106.78(10) . . ?
O005 S01 O004 120.21(10) . . ?
O005 S01 N006 106.62(10) . . ?
O005 S01 C007 106.65(10) . . ?
N006 S01 C007 110.06(10) . . ?
C00M S02 C00H 102.11(11) . . ?
C00I S03 C00D 102.37(11) . . ?
C009 N006 S01 119.92(15) . . ?
C009 N006 C00A 115.03(18) . . ?
C00A N006 S01 120.64(15) . . ?
C008 C007 S01 119.72(17) . . ?
C00B C007 S01 120.09(17) . . ?
C00B C007 C008 120.2(2) . . ?
C007 C008 H008 120.2 . . ?
C007 C008 C00F 119.5(2) . . ?
C00F C008 H008 120.2 . . ?
N006 C009 H00A 109.4 . . ?
N006 C009 H00B 109.4 . . ?
N006 C009 C00E 110.97(17) . . ?
H00A C009 H00B 108.0 . . ?
C00E C009 H00A 109.4 . . ?
C00E C009 H00B 109.4 . . ?
N006 C00A H00C 107.3 . . ?
N006 C00A C00G 109.63(17) . . ?
N006 C00A C00M 110.16(17) . . ?
C00G C00A H00C 107.3 . . ?
C00M C00A H00C 107.3 . . ?
C00M C00A C00G 114.91(19) . . ?
C007 C00B H00D 120.0 . . ?
C007 C00B C00O 119.9(2) . . ?
C00O C00B H00D 120.0 . . ?
C00F C00C C00T 120.5(2) . . ?
C00O C00C C00F 118.1(2) . . ?
C00O C00C C00T 121.3(2) . . ?
C00E C00D S03 117.11(16) . . ?
C00M C00D S03 120.15(18) . . ?
C00M C00D C00E 122.5(2) . . ?
C009 C00E H00E 109.7 . . ?
C009 C00E H00F 109.7 . . ?
C00D C00E C009 109.95(18) . . ?
C00D C00E H00E 109.7 . . ?
C00D C00E H00F 109.7 . . ?
H00E C00E H00F 108.2 . . ?
C008 C00F C00C 121.3(2) . . ?
C008 C00F H00G 119.4 . . ?
C00C C00F H00G 119.4 . . ?
C00A C00G H00H 109.0 . . ?
C00A C00G H00I 109.0 . . ?
H00H C00G H00I 107.8 . . ?
C00J C00G C00A 113.00(19) . . ?
C00J C00G H00H 109.0 . . ?
C00J C00G H00I 109.0 . . ?
C00S C00H S02 120.37(18) . . ?
C00U C00H S02 119.7(2) . . ?
C00U C00H C00S 119.8(2) . . ?
C00K C00I S03 118.02(19) . . ?
C00K C00I C00N 119.4(2) . . ?
C00N C00I S03 122.42(18) . . ?
C00G C00J H00J 108.6 . . ?
C00G C00J H00K 108.6 . . ?
H00J C00J H00K 107.6 . . ?
C00L C00J C00G 114.7(2) . . ?
C00L C00J H00J 108.6 . . ?
C00L C00J H00K 108.6 . . ?
C00I C00K H00L 120.1 . . ?
C00R C00K C00I 119.9(2) . . ?
C00R C00K H00L 120.1 . . ?
C00J C00L H00M 109.1 . . ?
C00J C00L H00N 109.1 . . ?
C00J C00L C00V 112.5(2) . . ?
H00M C00L H00N 107.8 . . ?
C00V C00L H00M 109.1 . . ?
C00V C00L H00N 109.1 . . ?
C00A C00M S02 116.28(16) . . ?
C00D C00M S02 119.86(18) . . ?
C00D C00M C00A 123.7(2) . . ?
C00I C00N H00O 120.0 . . ?
C00P C00N C00I 120.1(2) . . ?
C00P C00N H00O 120.0 . . ?
C00B C00O H00P 119.5 . . ?
C00C C00O C00B 121.0(2) . . ?
C00C C00O H00P 119.5 . . ?
C00N C00P H00Q 119.9 . . ?
C00N C00P C00Q 120.2(2) . . ?
C00Q C00P H00Q 119.9 . . ?
C00P C00Q H00R 120.2 . . ?
C00R C00Q C00P 119.5(2) . . ?
C00R C00Q H00R 120.2 . . ?
C00K C00R H00S 119.6 . . ?
C00Q C00R C00K 120.8(2) . . ?
C00Q C00R H00S 119.6 . . ?
C00H C00S H00T 119.8 . . ?
C00X C00S C00H 120.3(2) . . ?
C00X C00S H00T 119.8 . . ?
C00C C00T H00U 109.5 . . ?
C00C C00T H00V 109.5 . . ?
C00C C00T H00W 109.5 . . ?
H00U C00T H00V 109.5 . . ?
H00U C00T H00W 109.5 . . ?
H00V C00T H00W 109.5 . . ?
C00H C00U H00X 120.2 . . ?
C00H C00U C00Y 119.5(3) . . ?
C00Y C00U H00X 120.2 . . ?
C00L C00V H00Y 108.7 . . ?
C00L C00V H 108.7 . . ?
H00Y C00V H 107.6 . . ?
C00Z C00V C00L 114.2(2) . . ?
C00Z C00V H00Y 108.7 . . ?
C00Z C00V H 108.7 . . ?
C00X C00W H00Z 119.9 . . ?
C00Y C00W H00Z 119.9 . . ?
C00Y C00W C00X 120.3(3) . . ?
C00S C00X C00W 119.7(3) . . ?
C00S C00X H00 120.2 . . ?
C00W C00X H00 120.2 . . ?
C00U C00Y H1 119.8 . . ?
C00W C00Y C00U 120.4(3) . . ?
C00W C00Y H1 119.8 . . ?
C00V C00Z H2 109.5 . . ?
C00V C00Z HA 109.5 . . ?
C00V C00Z HB 109.5 . . ?
H2 C00Z HA 109.5 . . ?
H2 C00Z HB 109.5 . . ?
HA C00Z HB 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
S01 N006 C009 C00E 93.7(2) . . . . ?
S01 N006 C00A C00G 114.20(18) . . . . ?
S01 N006 C00A C00M -118.40(18) . . . . ?
S01 C007 C008 C00F -178.09(17) . . . . ?
S01 C007 C00B C00O 177.37(18) . . . . ?
S02 C00H C00S C00X -176.4(2) . . . . ?
S02 C00H C00U C00Y 175.6(2) . . . . ?
S03 C00D C00E C009 158.73(16) . . . . ?
S03 C00D C00M S02 -5.5(3) . . . . ?
S03 C00D C00M C00A 178.52(17) . . . . ?
S03 C00I C00K C00R -176.82(18) . . . . ?
S03 C00I C00N C00P 178.08(18) . . . . ?
O004 S01 N006 C009 38.75(17) . . . . ?
O004 S01 N006 C00A -165.97(15) . . . . ?
O004 S01 C007 C008 163.84(18) . . . . ?
O004 S01 C007 C00B -14.5(2) . . . . ?
O005 S01 N006 C009 168.15(15) . . . . ?
O005 S01 N006 C00A -36.57(17) . . . . ?
O005 S01 C007 C008 34.2(2) . . . . ?
O005 S01 C007 C00B -144.21(18) . . . . ?
N006 S01 C007 C008 -81.1(2) . . . . ?
N006 S01 C007 C00B 100.51(19) . . . . ?
N006 C009 C00E C00D 48.3(3) . . . . ?
N006 C00A C00G C00J -71.7(2) . . . . ?
N006 C00A C00M S02 -178.90(15) . . . . ?
N006 C00A C00M C00D -2.8(3) . . . . ?
C007 S01 N006 C009 -76.56(17) . . . . ?
C007 S01 N006 C00A 78.72(17) . . . . ?
C007 C008 C00F C00C 1.0(4) . . . . ?
C007 C00B C00O C00C 0.4(4) . . . . ?
C008 C007 C00B C00O -1.0(3) . . . . ?
C009 N006 C00A C00G -89.4(2) . . . . ?
C009 N006 C00A C00M 38.0(2) . . . . ?
C00A N006 C009 C00E -62.9(2) . . . . ?
C00A C00G C00J C00L -69.3(3) . . . . ?
C00B C007 C008 C00F 0.3(3) . . . . ?
C00D S03 C00I C00K -140.47(18) . . . . ?
C00D S03 C00I C00N 43.8(2) . . . . ?
C00E C00D C00M S02 168.15(18) . . . . ?
C00E C00D C00M C00A -7.9(4) . . . . ?
C00F C00C C00O C00B 0.8(4) . . . . ?
C00G C00A C00M S02 -54.5(2) . . . . ?
C00G C00A C00M C00D 121.7(2) . . . . ?
C00G C00J C00L C00V 175.9(2) . . . . ?
C00H S02 C00M C00A -54.53(19) . . . . ?
C00H S02 C00M C00D 129.2(2) . . . . ?
C00H C00S C00X C00W 0.8(4) . . . . ?
C00H C00U C00Y C00W 0.8(4) . . . . ?
C00I S03 C00D C00E 43.2(2) . . . . ?
C00I S03 C00D C00M -142.9(2) . . . . ?
C00I C00K C00R C00Q -0.8(4) . . . . ?
C00I C00N C00P C00Q -2.1(3) . . . . ?
C00J C00L C00V C00Z 179.5(2) . . . . ?
C00K C00I C00N C00P 2.5(3) . . . . ?
C00M S02 C00H C00S -60.6(2) . . . . ?
C00M S02 C00H C00U 123.3(2) . . . . ?
C00M C00A C00G C00J 163.61(19) . . . . ?
C00M C00D C00E C009 -15.1(3) . . . . ?
C00N C00I C00K C00R -1.0(3) . . . . ?
C00N C00P C00Q C00R 0.3(4) . . . . ?
C00O C00C C00F C008 -1.5(3) . . . . ?
C00P C00Q C00R C00K 1.2(4) . . . . ?
C00S C00H C00U C00Y -0.4(4) . . . . ?
C00T C00C C00F C008 178.3(2) . . . . ?
C00T C00C C00O C00B -179.1(2) . . . . ?
C00U C00H C00S C00X -0.4(4) . . . . ?
C00X C00W C00Y C00U -0.4(4) . . . . ?
C00Y C00W C00X C00S -0.4(4) . . . . ?

_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 1.782
_oxdiff_exptl_absorpt_empirical_full_min 0.626
