# Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 2024

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

data_unam-9-28-21_03
_database_code_depnum_ccdc_archive 'CCDC 2302528'
loop_
_audit_author_name
_audit_author_address
'John Bacsa'
;Emory University
United States of America
;
_audit_update_record             
;
2023-10-20 deposited with the CCDC.	2024-02-28 downloaded from the CCDC.
;
_audit_creation_date             2022-10-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_chemical_formula_moiety         '4(C12 H24 O4 S)'
_chemical_formula_sum            'C48 H96 O16 S4'
_chemical_formula_weight         1057.552
_chemical_absolute_configuration unk
_chemical_oxdiff_formula         'C48  H96  O16  S4  '
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00310 0.00160 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C' custom
H 0.00000 0.00000 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C' custom
O 0.01080 0.00610 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C' custom
S 0.12480 0.12450 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C' custom

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           ' C -2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x,-y,z+1/2
3 x+1/2,y+1/2,z
4 x+1/2,-y+1/2,z+1/2

_symmetry_Int_Tables_number      9
_cell_length_a                   22.8417(4)
_cell_length_b                   5.94667(13)
_cell_length_c                   10.39189(16)
_cell_angle_alpha                90
_cell_angle_beta                 96.6449(16)
_cell_angle_gamma                90
_cell_volume                     1402.07(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    17577
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      65.8920
_cell_measurement_theta_min      3.9400
_exptl_absorpt_coefficient_mu    0.233
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.792
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.98a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_F_000             576.823
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 1 1 0.1234
15 0 -14 0.1184
32 0 0 0.0855
-30 0 -3 0.1162
-2 -1 -14 0.1025
3 1 -14 0.1054
-5 -3 14 0.1099
-7 8 -4 0.1070
0 0 -15 0.0981
0 0 15 0.0988
-9 1 14 0.1143
29 3 1 0.1030
-29 -3 -2 0.1143
-2 -2 -14 0.1033
30 3 -2 0.1120
32 0 0 0.0855
29 -4 -3 0.0979
17 -7 -6 0.0919
14 -7 2 0.1105
-15 7 0 0.1046
-9 8 0 0.0986
12 -7 -7 0.0868
7 1 -14 0.1060
6 8 -2 0.1145
-25 -5 0 0.1069
-30 -3 4 0.1270
-32 -1 0 0.1027
0 -1 14 0.0983
-32 1 2 0.1108
0 1 14 0.1018
23 0 9 0.1150
-8 -8 0 0.0839
1 -8 2 0.0952
-4 7 7 0.1211
4 -7 -7 0.0937
2 -8 -4 0.0888
4 8 -4 0.1139
1 8 0 0.1037
-31 2 0 0.1087
-11 5 -10 0.1278
6 -1 14 0.1006
29 -3 2 0.1052

_exptl_crystal_description       block
_exptl_crystal_size_max          0.209
_exptl_crystal_size_mid          0.196
_exptl_crystal_size_min          0.192
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.9880 0.9996 0.9999 -0.1093 -0.0187 -0.0843
14.5740 -0.3311 -13.7326 -0.0261 -0.1821 0.9829
31.9657 -0.4188 -0.0666 0.2803 -0.9406 0.1914
-30.4744 0.2121 -3.0872 -0.2849 0.9582 0.0256
-2.3475 -0.8199 -14.3208 -0.1009 0.3485 0.9319
3.3294 1.3929 -14.4456 -0.3145 0.1137 0.9424
-4.8138 -2.8248 13.7794 0.4594 -0.0138 -0.8881
-6.6779 7.8591 -3.7087 -0.9948 0.0252 0.0983
0.2894 0.2675 -14.5596 -0.2092 0.2408 0.9478
-0.2183 -0.2304 14.5581 0.2054 -0.2440 -0.9478
-9.3375 0.8928 14.3335 0.0075 -0.0020 -1.0000
29.4081 3.1061 0.9302 -0.1297 -0.9895 0.0644
-28.6084 -3.1963 -2.2230 0.1298 0.9912 0.0257
-2.1737 -2.0920 -13.9449 0.0507 0.3755 0.9254
30.3709 2.7431 -2.4833 -0.1234 -0.9467 0.2974
32.0031 0.4412 -0.2454 0.1799 -0.9648 0.1917
28.6464 -3.6568 -3.4897 0.5845 -0.6821 0.4394
16.6598 -6.5681 -5.8913 0.8007 -0.1928 0.5672
14.0835 -7.3617 2.0721 0.9716 -0.2326 0.0438
-15.2462 7.3721 0.0853 -0.9545 0.2288 -0.1913
-9.0933 8.0385 0.0850 -0.9859 0.0247 -0.1653
11.7759 -6.9284 -6.8539 0.7944 -0.0190 0.6071
6.6915 1.4647 -14.3576 -0.2971 0.0095 0.9548
5.8354 8.1615 -2.3278 -0.9210 -0.3822 0.0751
-24.8106 -5.3051 0.1633 0.4286 0.8999 -0.0800
-30.2495 -2.5314 3.9690 0.1185 0.9104 -0.3965
-31.6511 -1.3085 0.2242 -0.0783 0.9812 -0.1766
-0.2457 -0.9335 14.4739 0.2847 -0.2203 -0.9330
-32.1186 0.5317 2.2337 -0.2675 0.9034 -0.3351
0.4695 0.8113 14.4585 0.0899 -0.2946 -0.9514
23.4559 0.1974 8.7306 0.2569 -0.8610 -0.4391
-7.7575 -8.1353 0.1647 0.8772 0.4770 0.0547
1.1773 -8.2943 1.9766 0.9831 0.1830 -0.0106
-3.9724 7.2790 7.2062 -0.7732 -0.2310 -0.5905
4.1057 -7.2145 -7.3966 0.7644 0.2284 0.6029
1.7489 -8.0662 -3.9814 0.8872 0.2644 0.3782
3.5613 8.0301 -4.0388 -0.9438 -0.2800 0.1756
0.8038 8.3796 0.1809 -0.9516 -0.2829 -0.1200
-30.9521 2.1072 -0.0345 -0.4676 0.8606 -0.2017
-10.8822 4.8164 -10.2715 -0.7585 0.3597 0.5435
5.6154 -0.5123 14.0058 0.2734 -0.3999 -0.8748
29.2979 -2.8649 1.8854 0.5653 -0.8209 0.0818

_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_av_unetI/netI     0.0242
_diffrn_reflns_Laue_measured_fraction_full 1.0000
_diffrn_reflns_Laue_measured_fraction_max 0.9985
_diffrn_reflns_limit_h_max       60
_diffrn_reflns_limit_h_min       -59
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            136275
_diffrn_reflns_point_group_measured_fraction_full 0.9988
_diffrn_reflns_point_group_measured_fraction_max 0.7771
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         69.25
_diffrn_reflns_theta_min         1.80
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 0.9985
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -23.00  22.00   0.50    3.00    --   -6.00 -99.00   0.00   90
  2  ω    -67.00  21.00   0.50    3.00    --    6.00 -39.00 -19.19  176
  3  ω    -23.00  41.00   0.50    3.00    --    6.00 -99.00  60.00  128
  4  ω     -5.00  22.00   0.50    3.00    --    6.00 -40.00 130.79   54
  5  ω    -18.00  67.00   0.50    3.00    --    6.00  77.00 -90.00  170
  6  ω    -10.00  79.00   0.50    3.00    --    6.00  57.00 120.00  178
  7  ω    -62.00  22.00   0.50    3.00    --    6.00 -40.00  67.97  168
  8  ω    -67.00 -14.00   0.50    3.00    --    6.00 -40.00 130.79  106
  9  ω    -63.00  22.00   0.50    3.00    --    6.00 -40.00 -98.90  170
 10  ω     56.00  82.00   0.50    3.50    --   25.68-154.00  -4.00   52
 11  ω     54.00  94.00   0.50    7.00    --   32.74 154.00  34.00   80
 12  ω     14.00  40.00   0.50    7.00    --   32.74-121.00 153.00   52
 13  ω     15.00  40.00   0.50    7.00    --  -32.74  77.00  60.00   50
 14  ω    -97.00 -65.00   0.50    7.00    --  -32.74 178.00 -60.00   64
 15  ω    -17.00  28.00   0.50    7.00    --  -32.74  77.00-120.00   90
 16  ω    -85.00 -60.00   0.50   11.00    --  -42.94 121.00-123.00   50
 17  ω    -24.00   4.00   0.50   11.00    --   42.94 -19.00-120.00   56
 18  ω      2.00  77.00   0.50   11.00    --   42.94 -99.00-180.00  150
 19  ω   -107.00 -42.00   0.50   14.00    --  -60.36 121.00-123.00  130
 20  ω   -131.00 -50.00   0.50   14.00    --  -60.36 -57.00 -60.00  162
 21  ω    -76.00 -50.00   0.50   14.00    --  -60.36 125.00-180.00   52
 22  ω     73.00 143.00   0.50   14.00    --   90.62 153.00  35.00  140
 23  ω    -51.00 -26.00   0.50   14.00    --  -89.99  19.00-180.00   50
 24  ω    -68.00 -17.00   0.50   14.00    --  -89.99  57.00-180.00  102
 25  ω    -45.00 -15.00   0.50   14.00    --  -89.99  19.00 -90.00   60
 26  ω   -163.00-128.00   0.50   14.00    --  -89.99 -99.00 -30.00   70
 27  ω    -46.00 -14.00   0.50   14.00    --  -89.99  19.00 -60.00   64
 28  ω   -111.00 -65.00   0.50   14.00    --  -89.99 125.00-180.00   92
 29  ω    -59.00 -23.00   0.50   14.00    --  -89.99  38.00  30.00   72
 30  ω    -46.00 -15.00   0.50   14.00    --  -89.99  19.00 120.00   62
 31  ω   -112.00 -66.00   0.50   14.00    --  -89.99 125.00  60.00   92
 32  ω    -84.00 -17.00   0.50   14.00    --  -89.99  57.00  90.00  134
 33  ω    -66.00 -27.00   0.50   14.00    --  -89.99  38.00-180.00   78
 34  ω   -112.00 -85.00   0.50   14.00    --  -89.99 125.00 -90.00   54
 35  ω    -71.00 -35.00   0.50   14.00    --  -89.99 125.00 -90.00   72
 36  ω   -105.00 -72.00   0.50   14.00    --  -89.99 125.00 150.00   66
 37  ω    -83.00 -18.00   0.50   14.00    --  -89.99  57.00  30.00  130
 38  ω    -66.00 -33.00   0.50   14.00    --  -89.99  38.00 150.00   66
 39  ω   -104.00 -76.00   0.50   14.00    --  -89.99 125.00  30.00   56
 40  ω   -103.00 -69.00   0.50   14.00    --  -89.99 125.00 -60.00   68
 41  ω    -66.00 -24.00   0.50   14.00    --  -89.99  38.00 -90.00   84
 42  ω    -48.00 -14.00   0.50   14.00    --  -89.99  19.00-150.00   68
 43  ω    -59.00 -28.00   0.50   17.00    --  -89.99  38.00  90.00   62
 44  ω    -49.00 -14.00   0.50   17.00    --  -89.99  19.00-120.00   70
 45  ω    -41.00 -14.00   0.50   17.00    --  -89.99  19.00  60.00   54
 46  ω    -63.00 -34.00   0.50   17.00    --  -89.99  38.00-120.00   58
 47  ω     18.00  43.00   0.50   17.00    --   90.62 -57.00 -60.00   50
 48  ω     18.00  44.00   0.50   17.00    --   90.62 -57.00-120.00   52
 49  ω     85.00 111.00   0.50   17.00    --   90.62  19.00   0.00   52
 50  ω    -29.00  -4.00   0.50   17.00    --   46.41 -19.00   0.00   50
 51  ω   -108.00 -54.00   0.50   17.00    -- -113.25 108.00 -14.41  108
 52  ω   -107.00 -75.00   0.50   17.00    -- -113.25 103.00  91.40   64
 53  ω   -125.00 -95.00   0.50   17.00    -- -113.25 -15.00 -30.00   60
 54  ω   -171.00-116.00   0.50   17.00    -- -113.25 -95.00  90.00  110
 55  ω   -169.00 -96.00   0.50   17.00    -- -113.25-125.00 -30.00  146
 56  ω   -106.00 -57.00   0.50   17.00    -- -113.25 100.00-176.97   98
 57  ω    -75.00 -44.00   0.50   17.00    -- -113.25 114.00-133.41   62
 58  ω    -72.00 -43.00   0.50   17.00    -- -113.25  45.00-120.00   58
 59  ω    -67.00 -40.00   0.50   17.00    -- -113.25  61.00   0.00   54
 60  ω   -173.00-137.00   0.50   17.00    -- -113.25 -15.00  30.00   72
 61  ω   -134.00-108.00   0.50   17.00    -- -113.25 -15.00  30.00   52
 62  ω   -142.00 -96.00   0.50   17.00    -- -113.25-125.00   0.00   92
 63  ω    -67.00 -41.00   0.50   17.00    -- -113.25  45.00-150.00   52
 64  ω   -108.00 -83.00   0.50   17.00    -- -113.25 114.00-133.41   50
 65  ω    -76.00 -47.00   0.50   17.00    -- -113.25  99.00  35.69   58
 66  ω    -83.00 -44.00   0.50   17.00    -- -113.25 125.00-120.00   78
 67  ω    -68.00 -42.00   0.50   17.00    -- -113.25 115.00  73.48   52
 68  ω   -167.00-141.00   0.50   17.00    -- -113.25-125.00-150.00   52
 69  ω   -133.00 -96.00   0.50   17.00    -- -113.25-125.00-150.00   74
 70  ω     50.00  75.00   0.50   17.00    --   32.74-113.00  58.00   50
 71  ω      9.00  67.00   0.50   17.00    --   32.74  77.00   0.00  116
 72  ω     75.00 101.00   0.50   17.00    --   32.74  77.00   0.00   52
 73  ω     11.00  37.00   0.50   17.00    --   32.74  77.00  90.00   52
 74  ω     42.00 102.00   0.50   17.00    --   32.74  77.00  90.00  120
 75  ω     22.00 104.00   0.50   17.00    --   32.74  57.00-150.00  164
 76  ω     17.00  94.00   0.50   17.00    --   32.74  57.00   0.00  154
 77  ω     17.00  63.00   0.50   17.00    --   32.74  57.00  90.00   92
 78  ω     68.00  95.00   0.50   17.00    --   32.74  57.00  90.00   54
 79  ω      9.00  56.00   0.50   17.00    --   32.74  77.00-120.00   94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0072957000
_diffrn_orient_matrix_UB_12      -0.1145296000
_diffrn_orient_matrix_UB_13      0.0124080000
_diffrn_orient_matrix_UB_21      -0.0298630000
_diffrn_orient_matrix_UB_22      -0.0305189000
_diffrn_orient_matrix_UB_23      -0.0176931000
_diffrn_orient_matrix_UB_31      0.0056740000
_diffrn_orient_matrix_UB_32      -0.0134565000
_diffrn_orient_matrix_UB_33      -0.0652300000
_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         0.555
_reflns_limit_h_max              60
_reflns_limit_h_min              -59
_reflns_limit_k_max              15
_reflns_limit_k_min              -15
_reflns_limit_l_max              18
_reflns_limit_l_min              -27
_reflns_number_gt                16445
_reflns_number_total             20798
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.41.98a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.98a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.98a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.2696
_refine_diff_density_min         -0.2366
_refine_diff_density_rms         0.0423
_refine_ls_abs_structure_details 
'Hooft, R.W.W., Straver, L.H., Spek, A.L. (2010). J. Appl. Cryst., 43, 665-668.'
_refine_ls_abs_structure_Flack   0.025(8)
_refine_ls_d_res_high            0.3800
_refine_ls_d_res_low             11.3441
_refine_ls_extinction_coef       0.00118(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0177
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     396
_refine_ls_number_reflns         20798
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0238
_refine_ls_restrained_S_all      1.0177
_refine_ls_shift/su_max          0.0004
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0000P)²+0.0530P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0374
_refine_ls_wR_factor_ref         0.0405
_refine_special_details          
;
Refinement using NoSpherA2, an implementation of
NOn-SPHERical Atom-form-factors in Olex2.
Please cite:
F. Kleemiss et al. Chem. Sci. DOI 10.1039/D0SC05526C - 2021
NoSpherA2 implementation of HAR makes use of
tailor-made aspherical atomic form factors calculated
on-the-fly from a Hirshfeld-partitioned electron density (ED) - not from
spherical-atom form factors.

The ED is calculated from a gaussian basis set single determinant SCF
wavefunction - either Hartree-Fock or DFT using selected funtionals
 - for a fragment of the crystal.
This fragment can be embedded in an electrostatic crystal field by employing cluster charges
or modelled using implicit solvation models, depending on the software used.
The following options were used:
   SOFTWARE:       ORCA
   PARTITIONING:   NoSpherA2
   INT ACCURACY:   Normal
   METHOD:         wB97X
   BASIS SET:      def2-SVP
   CHARGE:         0
   MULTIPLICITY:   1
   DATE:           2022-10-20_19-34-56
;
_olex2_refinement_description    
;
;
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_refinement_flags_posn
S1 S 0.426540(6) 0.26880(2) 0.509096(13) 0.01495(3) Uani 1.000000 .
O1 O 0.558397(9) 0.49057(3) 0.583469(19) 0.01664(3) Uani 1.000000 .
O3 O 0.424616(11) 0.38814(5) 0.62951(2) 0.02467(4) Uani 1.000000 .
O2 O 0.565858(9) 0.17204(4) 0.458295(19) 0.01768(3) Uani 1.000000 .
O4 O 0.438488(11) 0.03057(4) 0.51571(3) 0.02825(5) Uani 1.000000 .
C2 C 0.513636(12) 0.58941(5) 0.49485(3) 0.01985(4) Uani 1.000000 .
C9 C 0.354928(11) 0.30321(4) 0.41416(2) 0.01454(3) Uani 1.000000 .
C3 C 0.478332(11) 0.40847(5) 0.41521(2) 0.01750(4) Uani 1.000000 .
C6 C 0.690005(14) 0.13891(7) 0.54361(3) 0.02523(6) Uani 1.000000 .
C11 C 0.341094(14) 0.55357(5) 0.39736(3) 0.02151(5) Uani 1.000000 .
C1 C 0.596440(11) 0.35639(4) 0.51844(2) 0.01493(3) Uani 1.000000 .
C8 C 0.678291(14) 0.47691(7) 0.68173(3) 0.02494(5) Uani 1.000000 .
C7 C 0.622582(17) 0.12138(6) 0.71657(3) 0.02546(5) Uani 1.000000 .
C5 C 0.646782(11) 0.27216(5) 0.61609(2) 0.01678(4) Uani 1.000000 .
C12 C 0.355752(15) 0.18578(6) 0.28358(3) 0.02261(5) Uani 1.000000 .
C4 C 0.520621(12) 0.24335(6) 0.36092(2) 0.02019(4) Uani 1.000000 .
C10 C 0.311007(14) 0.19039(6) 0.49466(3) 0.02193(5) Uani 1.000000 .
H2b H 0.4863(2) 0.6901(10) 0.5500(6) 0.0276(14) Uani 1.000000 .
H8c H 0.7156(3) 0.4229(14) 0.7486(7) 0.0470(19) Uani 1.000000 .
H8a H 0.6488(3) 0.5768(11) 0.7348(6) 0.0324(14) Uani 1.000000 .
H6a H 0.6696(3) -0.0088(12) 0.4970(7) 0.0402(16) Uani 1.000000 .
H10c H 0.3113(3) 0.2681(12) 0.5888(6) 0.0385(17) Uani 1.000000 .
H1 H 0.6139(2) 0.4576(10) 0.4425(6) 0.0294(13) Uani 1.000000 .
H3 H 0.4518(3) 0.4903(11) 0.3331(6) 0.0316(15) Uani 1.000000 .
H6c H 0.7074(3) 0.2375(14) 0.4683(7) 0.048(2) Uani 1.000000 .
H12b H 0.3864(3) 0.2595(11) 0.2250(6) 0.0384(17) Uani 1.000000 .
H7b H 0.5928(3) 0.2151(12) 0.7710(7) 0.0443(19) Uani 1.000000 .
H10a H 0.3207(3) 0.0164(10) 0.5074(7) 0.0428(17) Uani 1.000000 .
H2a H 0.5344(3) 0.6989(10) 0.4275(7) 0.0392(16) Uani 1.000000 .
H4a H 0.4985(3) 0.0923(12) 0.3225(6) 0.0351(15) Uani 1.000000 .
H6b H 0.7277(3) 0.0845(14) 0.6108(6) 0.046(2) Uani 1.000000 .
H7a H 0.6583(3) 0.0580(15) 0.7851(7) 0.057(2) Uani 1.000000 .
H11a H 0.3696(3) 0.6371(11) 0.3361(7) 0.0371(16) Uani 1.000000 .
H4b H 0.5404(3) 0.3283(13) 0.2825(6) 0.0367(16) Uani 1.000000 .
H11c H 0.3445(4) 0.6379(11) 0.4914(7) 0.048(2) Uani 1.000000 .
H12c H 0.3666(4) 0.0111(13) 0.2968(7) 0.053(2) Uani 1.000000 .
H11b H 0.2969(3) 0.5734(12) 0.3539(7) 0.0421(17) Uani 1.000000 .
H10b H 0.2670(3) 0.2105(13) 0.4446(7) 0.0449(19) Uani 1.000000 .
H12a H 0.3120(3) 0.1948(15) 0.2309(7) 0.053(2) Uani 1.000000 .
H8b H 0.6956(3) 0.5873(13) 0.6132(7) 0.0480(19) Uani 1.000000 .
H7c H 0.6001(4) -0.0240(12) 0.6724(7) 0.0455(18) Uani 1.000000 .

loop_
_atom_site_anharm_GC_C_label
_atom_site_anharm_GC_C_111
_atom_site_anharm_GC_C_112
_atom_site_anharm_GC_C_113
_atom_site_anharm_GC_C_122
_atom_site_anharm_GC_C_123
_atom_site_anharm_GC_C_133
_atom_site_anharm_GC_C_222
_atom_site_anharm_GC_C_223
_atom_site_anharm_GC_C_233
_atom_site_anharm_GC_C_333
S1 0.0000000057(14) 0.0000000306(19) 0.0000000123(16) 0.000000071(12)
0.000000038(3) 0.000000029(3) 0.00000052(6) 0.00000019(3) -0.000000030(8)
0.000000036(13)

loop_
_atom_site_anharm_GC_D_label
_atom_site_anharm_GC_D_1111
_atom_site_anharm_GC_D_1112
_atom_site_anharm_GC_D_1113
_atom_site_anharm_GC_D_1122
_atom_site_anharm_GC_D_1123
_atom_site_anharm_GC_D_1133
_atom_site_anharm_GC_D_1222
_atom_site_anharm_GC_D_1223
_atom_site_anharm_GC_D_1233
_atom_site_anharm_GC_D_1333
_atom_site_anharm_GC_D_2222
_atom_site_anharm_GC_D_2223
_atom_site_anharm_GC_D_2233
_atom_site_anharm_GC_D_2333
_atom_site_anharm_GC_D_3333
S1 0.000000000042(19) 0.00000000004(5) 0.000000000122(19) 0.00000000036(12)
-0.00000000005(6) 0.00000000027(3) -0.0000000037(9) 0.00000000025(19)
-0.00000000004(14) 0.00000000019(8) 0.000000018(5) 0.0000000006(19)
0.0000000031(6) -0.0000000002(5) 0.0000000029(4)


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O3 1.4437(3) . ?
S1 O4 1.4428(3) . ?
S1 C9 1.8213(3) . ?
S1 C3 1.8189(3) . ?
O1 C2 1.4216(3) . ?
O1 C1 1.4087(3) . ?
O2 C1 1.4069(3) . ?
O2 C4 1.4246(3) . ?
C2 C3 1.5292(4) . ?
C2 H2b 1.077(6) . ?
C2 H2a 1.103(6) . ?
C9 C11 1.5278(4) . ?
C9 C12 1.5282(4) . ?
C9 C10 1.5331(4) . ?
C3 C4 1.5302(4) . ?
C3 H3 1.101(6) . ?
C6 C5 1.5304(4) . ?
C6 H6a 1.082(7) . ?
C6 H6c 1.089(7) . ?
C6 H6b 1.092(6) . ?
C11 H11a 1.082(6) . ?
C11 H11c 1.093(7) . ?
C11 H11b 1.065(7) . ?
C1 C5 1.5274(3) . ?
C1 H1 1.103(5) . ?
C8 C5 1.5337(5) . ?
C8 H8c 1.084(6) . ?
C8 H8a 1.093(6) . ?
C8 H8b 1.077(7) . ?
C7 C5 1.5275(4) . ?
C7 H7b 1.088(7) . ?
C7 H7a 1.086(7) . ?
C7 H7c 1.080(7) . ?
C12 H12b 1.073(6) . ?
C12 H12c 1.073(7) . ?
C12 H12a 1.083(7) . ?
C4 H4a 1.084(7) . ?
C4 H4b 1.099(6) . ?
C10 H10c 1.081(6) . ?
C10 H10a 1.063(6) . ?
C10 H10b 1.084(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 S1 O3 117.771(19) . . ?
C9 S1 O3 107.382(16) . . ?
C9 S1 O4 106.810(17) . . ?
C3 S1 O3 109.110(17) . . ?
C3 S1 O4 110.043(16) . . ?
C3 S1 C9 104.907(13) . . ?
C1 O1 C2 111.15(2) . . ?
C4 O2 C1 111.44(2) . . ?
C3 C2 O1 110.75(2) . . ?
H2b C2 O1 107.6(3) . . ?
H2b C2 C3 112.2(3) . . ?
H2a C2 O1 108.9(3) . . ?
H2a C2 C3 108.1(4) . . ?
H2a C2 H2b 109.2(5) . . ?
C11 C9 S1 109.410(19) . . ?
C12 C9 S1 109.09(2) . . ?
C12 C9 C11 111.56(2) . . ?
C10 C9 S1 104.991(18) . . ?
C10 C9 C11 110.43(2) . . ?
C10 C9 C12 111.14(2) . . ?
C2 C3 S1 111.466(19) . . ?
C4 C3 S1 112.47(2) . . ?
C4 C3 C2 109.58(2) . . ?
H3 C3 S1 106.5(3) . . ?
H3 C3 C2 108.5(3) . . ?
H3 C3 C4 108.2(3) . . ?
H6a C6 C5 111.8(4) . . ?
H6c C6 C5 112.6(4) . . ?
H6c C6 H6a 106.8(6) . . ?
H6b C6 C5 110.1(3) . . ?
H6b C6 H6a 108.2(6) . . ?
H6b C6 H6c 107.1(6) . . ?
H11a C11 C9 112.6(3) . . ?
H11c C11 C9 110.6(4) . . ?
H11c C11 H11a 109.2(6) . . ?
H11b C11 C9 109.3(4) . . ?
H11b C11 H11a 107.8(5) . . ?
H11b C11 H11c 107.2(6) . . ?
O2 C1 O1 110.63(2) . . ?
C5 C1 O1 109.012(19) . . ?
C5 C1 O2 109.67(2) . . ?
H1 C1 O1 109.2(3) . . ?
H1 C1 O2 108.0(3) . . ?
H1 C1 C5 110.3(3) . . ?
H8c C8 C5 110.1(4) . . ?
H8a C8 C5 111.8(3) . . ?
H8a C8 H8c 108.7(5) . . ?
H8b C8 C5 112.3(4) . . ?
H8b C8 H8c 106.5(6) . . ?
H8b C8 H8a 107.2(5) . . ?
H7b C7 C5 110.6(3) . . ?
H7a C7 C5 110.4(4) . . ?
H7a C7 H7b 107.7(6) . . ?
H7c C7 C5 111.8(3) . . ?
H7c C7 H7b 109.7(6) . . ?
H7c C7 H7a 106.5(6) . . ?
C1 C5 C6 108.77(2) . . ?
C8 C5 C6 109.49(3) . . ?
C8 C5 C1 108.28(2) . . ?
C7 C5 C6 109.73(3) . . ?
C7 C5 C1 110.03(2) . . ?
C7 C5 C8 110.51(2) . . ?
H12b C12 C9 113.1(3) . . ?
H12c C12 C9 110.8(4) . . ?
H12c C12 H12b 108.2(6) . . ?
H12a C12 C9 108.7(4) . . ?
H12a C12 H12b 108.5(5) . . ?
H12a C12 H12c 107.3(6) . . ?
C3 C4 O2 111.47(2) . . ?
H4a C4 O2 106.5(3) . . ?
H4a C4 C3 112.3(3) . . ?
H4b C4 O2 109.7(3) . . ?
H4b C4 C3 108.0(4) . . ?
H4b C4 H4a 108.8(5) . . ?
H10c C10 C9 111.8(4) . . ?
H10a C10 C9 110.7(4) . . ?
H10a C10 H10c 108.9(6) . . ?
H10b C10 C9 108.6(4) . . ?
H10b C10 H10c 107.1(5) . . ?
H10b C10 H10a 109.6(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C3 C2 O1 76.558(19) . . . . ?
S1 C3 C4 O2 -76.99(2) . . . . ?
O1 C2 C3 C4 -48.60(2) . . . . ?
O1 C1 O2 C4 63.13(2) . . . . ?
O1 C1 C5 C6 -176.48(2) . . . . ?
O1 C1 C5 C8 -57.57(2) . . . . ?
O1 C1 C5 C7 63.30(2) . . . . ?
O2 C1 C5 C6 62.26(2) . . . . ?
O2 C1 C5 C8 -178.83(2) . . . . ?
O2 C1 C5 C7 -57.96(2) . . . . ?
O2 C4 C3 C2 47.58(3) . . . . ?

# start Validation Reply Form
_vrf_PLAT230_unam-9-28-21_03     
;
PROBLEM: Hirshfeld Test Diff for    S1       --C3       .       11.3 s.u.  
RESPONSE: The S1 O3 O4 moiety is slightly disordered and we did not model this disorder.
;
# end Validation Reply Form


_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 1.256
_oxdiff_exptl_absorpt_empirical_full_min 0.881
