# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# 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_210625a_auto
_database_code_depnum_ccdc_archive 'CCDC 2132323'
loop_
_audit_author_name
_audit_author_address
'Xiaoxun Li'
;Shandong University
China
;
_audit_update_record             
;
2022-01-04 deposited with the CCDC.	2022-08-18 downloaded from the CCDC.
;
_audit_creation_date             2021-06-29
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        3oa
_chemical_formula_moiety         'C32 H24 O4 S'
_chemical_formula_sum            'C32 H24 O4 S'
_chemical_formula_weight         504.57
_chemical_melting_point          ?
_chemical_oxdiff_formula         CO
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.4684(3)
_cell_length_b                   10.4701(3)
_cell_length_c                   12.0220(3)
_cell_angle_alpha                102.237(2)
_cell_angle_beta                 93.776(2)
_cell_angle_gamma                97.639(2)
_cell_volume                     1270.28(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    12121
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      76.3170
_cell_measurement_theta_min      3.7660
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.429
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72019
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021)
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    1.319
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0660
_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       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            35351
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.059
_diffrn_reflns_theta_max         67.059
_diffrn_reflns_theta_min         3.780
_diffrn_ambient_temperature      293(2)
_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     76.00 126.00   1.00    0.12    --   58.00  77.00  16.13   50
  2  ω     44.00  74.00   1.00    0.12    --   66.00  77.00  34.30   30
  3  ω     35.00  60.00   1.00    0.12    --   58.00  77.00  16.13   25
  4  ω     47.00  73.00   1.00    0.12    --   70.00  77.00  79.82   26
  5  ω     90.00 174.00   1.00    0.80    --  106.49  77.00 150.00   84
  6  ω    129.00 167.00   1.00    0.80    --  106.49  77.00 120.00   38
  7  ω     85.00 115.00   1.00    0.80    --  106.49  77.00 120.00   30
  8  ω     48.00  75.00   1.00    0.12    --   70.00  76.00 -12.39   27
  9  ω     32.00  92.00   1.00    0.12    --   54.00  76.00 -32.23   60
 10  ω     33.00  69.00   1.00    0.12    --   54.00  77.00-111.11   36
 11  ω     67.00  93.00   1.00    0.12    --   58.00  75.00-166.35   26
 12  ω     37.00  63.00   1.00    0.12    --   58.00  75.00-166.35   26
 13  ω     33.00  62.00   1.00    0.12    --   54.00  74.00 -68.65   29
 14  ω     86.00 176.00   1.00    0.80    --  106.49  77.00 -90.00   90
 15  ω     92.00 118.00   1.00    0.80    --  106.49  57.00  30.00   26
 16  ω     37.00  92.00   1.00    0.12    --   58.00  75.00  73.45   55
 17  ω     94.00 124.00   1.00    0.12    --   58.00  74.00 168.64   30
 18  ω     37.00  63.00   1.00    0.12    --   58.00  74.00 168.64   26
 19  ω     32.00  66.00   1.00    0.12    --   54.00  75.00 137.64   34
 20  ω     98.00 141.00   1.00    0.80    --  106.49  38.00   0.00   43
 21  ω    105.00 165.00   1.00    0.80    --  106.49  19.00 120.00   60
 22  ω    100.00 178.00   1.00    0.80    --  106.49  19.00  60.00   78
 23  ω     35.00 118.00   1.00    0.80    --  106.49   0.00 -30.00   83
 24  ω    140.00 177.00   1.00    0.80    --  106.49   0.00 -30.00   37
 25  ω    145.00 175.00   1.00    0.80    --  106.49  38.00-150.00   30
 26  ω    100.00 136.00   1.00    0.80    --  106.49  38.00-150.00   36
 27  ω     46.00  72.00   1.00    0.12    --   48.45  38.00-180.00   26
 28  ω     14.00  39.00   1.00    0.12    --   42.00  89.00-162.09   25
 29  ω    -11.00  17.00   1.00    0.12    --   22.00  99.00-105.23   28
 30  ω    -53.00 -28.00   1.00    0.12    --   10.00 154.00-105.78   25
 31  ω     -2.00  23.00   1.00    0.12    --   30.00  96.00-135.93   25
 32  ω     -5.00  23.00   1.00    0.12    --   22.00  98.00  13.97   28
 33  ω     14.00  39.00   1.00    0.12    --   42.00  89.00  66.99   25
 34  ω    -13.00  12.00   1.00    0.12    --   22.00 102.00  65.79   25
 35  ω    -59.00 -30.00   1.00    0.12    --   10.00 160.00 106.88   29
 36  ω    -47.00 -15.00   1.00    0.12    --  -48.45 100.00 126.00   32
 37  ω    -61.00 -27.00   1.00    0.80    --  -86.25 100.00 126.00   34
 38  ω    -64.00 -17.00   1.00    0.80    --  -86.25  57.00 120.00   47
 39  ω    -42.00   1.00   1.00    0.12    --  -48.45  38.00  90.00   43
 40  ω    -69.00 -36.00   1.00    0.12    --  -48.45 -19.00  60.00   33
 41  ω   -107.00 -64.00   1.00    0.80    --  -86.25 -77.00  60.00   43
 42  ω    -56.00 -26.00   1.00    0.12    --  -48.45 -77.00   0.00   30
 43  ω    -99.00 -63.00   1.00    0.80    --  -86.00 -76.00  76.96   36
 44  ω    -88.00 -63.00   1.00    0.80    --  -86.25 -77.00 -60.00   25
 45  ω    -90.00 -63.00   1.00    0.80    --  -86.25 -77.00 -90.00   27
 46  ω    -89.00 -64.00   1.00    0.80    --  -86.25 -77.00-150.00   25
 47  ω    -82.00 -56.00   1.00    0.80    --  -78.00 -74.00-146.12   26
 48  ω    -87.00 -60.00   1.00    0.80    --  -82.00 -74.00 -39.53   27
 49  ω    -98.00 -65.00   1.00    0.80    --  -86.25 -74.00 -27.90   33
 50  ω    -85.00 -60.00   1.00    0.80    --  -82.00 -75.00  30.52   25
 51  ω    -93.00 -65.00   1.00    0.80    --  -86.25 -74.00   6.84   28
 52  ω   -158.00-115.00   1.00    0.80    --  -86.00 -76.00  76.96   43
 53  ω   -158.00 -65.00   1.00    0.80    --  -86.25 -73.00  88.93   93
 54  ω    -86.00 -61.00   1.00    0.80    --  -82.00 -73.00 138.65   25
 55  ω    -75.00 -49.00   1.00    0.80    --  -70.00 -73.00 157.93   26
 56  ω   -142.00-116.00   1.00    0.80    --  -86.25 -74.00   6.84   26
 57  ω   -157.00-108.00   1.00    0.80    --  -86.25 -74.00 -27.90   49
 58  ω   -158.00-132.00   1.00    0.80    --  -86.25 -77.00 -90.00   26
 59  ω   -157.00-115.00   1.00    0.80    --  -86.25 -73.00-176.76   42
 60  ω    -91.00 -66.00   1.00    0.80    --  -86.25 -73.00-176.76   25
 61  ω    -71.00 -45.00   1.00    0.12    --  -66.00 -73.00-154.39   26
 62  ω    -93.00 -67.00   1.00    0.80    --  -86.25 -72.00 -12.94   26
 63  ω    -82.00 -57.00   1.00    0.80    --  -78.00 -72.00   4.42   25
 64  ω   -154.00 -65.00   1.00    0.80    --  -86.25 -72.00 -78.36   89
 65  ω    -97.00 -68.00   1.00    0.80    --  -86.25 -70.00 -50.65   29
 66  ω    -71.00 -45.00   1.00    0.12    --  -66.00 -72.00  82.41   26
 67  ω    -84.00 -56.00   1.00    0.80    --  -74.00 -68.00 115.60   28
 68  ω    -91.00 -66.00   1.00    0.80    --  -86.25 -72.00 168.22   25
 69  ω   -107.00 -68.00   1.00    0.80    --  -86.25 -68.00 153.17   39
 70  ω   -148.00-123.00   1.00    0.80    --  -86.25 -72.00 168.22   25
 71  ω   -155.00-125.00   1.00    0.80    --  -86.25 -68.00 153.17   30
 72  ω    -93.00 -68.00   1.00    0.80    --  -86.25 -66.00 117.81   25
 73  ω    -79.00 -50.00   1.00    0.12    --  -66.00 -67.00 -30.42   29
 74  ω    -72.00 -47.00   1.00    0.12    --  -66.00 -68.00-108.90   25
 75  ω    -75.00 -49.00   1.00    0.12    --  -66.00 -66.00-137.84   26
 76  ω    -78.00 -52.00   1.00    0.80    --  -70.00 -66.00-179.04   26
 77  ω    -88.00 -56.00   1.00    0.80    --  -74.00 -66.00-134.92   32
 78  ω   -142.00-116.00   1.00    0.80    --  -70.00 -66.00-179.04   26
 79  ω   -143.00-117.00   1.00    0.80    --  -74.00 -66.00-134.92   26
 80  ω   -102.00 -71.00   1.00    0.80    --  -86.25 -62.00-123.15   31
 81  ω   -151.00 -76.00   1.00    0.80    --  -86.25 -59.00-132.95   75
 82  ω   -126.00 -75.00   1.00    0.80    --  -86.25 -59.00-163.02   51
 83  ω   -158.00-122.00   1.00    0.80    --  -86.25 -62.00  49.34   36
 84  ω   -117.00 -91.00   1.00    0.80    --  -86.25 -62.00  49.34   26
 85  ω   -143.00-117.00   1.00    0.80    --  -86.25 -57.00  90.00   26
 86  ω   -153.00-117.00   1.00    0.80    --  -86.25 -66.00 117.81   36
 87  ω   -102.00 -72.00   1.00    0.80    --  -86.25 -57.00  90.00   30
 88  ω   -145.00-107.00   1.00    0.80    --  -86.25-100.00  20.00   38
 89  ω     38.00  64.00   1.00    0.80    --  106.49 -77.00  60.00   26
 90  ω     71.00 105.00   1.00    0.80    --  106.49 -77.00  60.00   34
 91  ω     38.00  63.00   1.00    0.80    --  106.49 -57.00 150.00   25
 92  ω    108.00 150.00   1.00    0.80    --  106.49 100.00 126.00   42
 93  ω    106.00 139.00   1.00    0.80    --  106.49 125.00-150.00   33
 94  ω     35.00  60.00   1.00    0.80    --  106.49 -57.00 -90.00   25
 95  ω     35.00  61.00   1.00    0.80    --  106.49 -77.00-120.00   26
 96  ω     37.00  87.00   1.00    0.80    --  106.49 -77.00-150.00   50
 97  ω     81.00 106.00   1.00    0.80    --  106.49-125.00-120.00   25
 98  ω     70.00 110.00   1.00    0.80    --  106.49-125.00-150.00   40
 99  ω     42.00  67.00   1.00    0.80    --  106.49-125.00-150.00   25
100  ω     36.00  76.00   1.00    0.80    --  106.49-125.00-120.00   40
101  ω     82.00 111.00   1.00    0.80    --  106.49-125.00 -30.00   29
102  ω     75.00 111.00   1.00    0.80    --  106.49-125.00   0.00   36
103  ω     41.00  70.00   1.00    0.80    --  106.49-125.00   0.00   29
104  ω     37.00  62.00   1.00    0.80    --  106.49-125.00 -30.00   25
105  ω     52.00 104.00   1.00    0.80    --  106.49-100.00  20.00   52
106  ω     36.00  72.00   1.00    0.80    --  106.49 -99.00  60.00   36
107  ω     12.00  79.00   1.00    0.12    --   48.45-100.00  20.00   67
108  ω     72.00 104.00   1.00    0.80    --  106.49 -99.00  30.00   32
109  ω     36.00  69.00   1.00    0.80    --  106.49 -99.00  30.00   33
110  ω     77.00 103.00   1.00    0.80    --  106.49 -99.00  60.00   26
111  ω     78.00 111.00   1.00    0.80    --  106.49-125.00 -60.00   33
112  ω     78.00 103.00   1.00    0.80    --  106.49 -99.00 -60.00   25
113  ω     35.00  69.00   1.00    0.80    --  106.49 -99.00 -60.00   34
114  ω     37.00  66.00   1.00    0.80    --  106.49-125.00-180.00   29
115  ω     81.00 110.00   1.00    0.80    --  106.49-125.00-180.00   29
;
_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      0.1391398000
_diffrn_orient_matrix_UB_12      0.0018293000
_diffrn_orient_matrix_UB_13      -0.0348061000
_diffrn_orient_matrix_UB_21      -0.0473854000
_diffrn_orient_matrix_UB_22      0.0147498000
_diffrn_orient_matrix_UB_23      -0.1200473000
_diffrn_orient_matrix_UB_31      0.0255113000
_diffrn_orient_matrix_UB_32      0.1515711000
_diffrn_orient_matrix_UB_33      0.0416461000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3564
_reflns_number_total             4536
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.278
_refine_diff_density_min         -0.380
_refine_diff_density_rms         0.038
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         4536
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0447
_refine_ls_restrained_S_all      1.067
_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)+(0.0638P)²+0.3048P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1198
_refine_ls_wR_factor_ref         0.1293
_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. Uiso/Uaniso restraints and constraints
S1 \\sim C3 \\sim C5 \\sim C9 \\sim C26: within 1.7A with sigma of 0.004 and
sigma for terminal atoms of 0.008 within 1.7A
3. Others
 Fixed Sof: S1(0.2) S1A(0.8) H3A(0.5) H3B(0.5) C5(0.5) H5(0.5) C5A(0.5)
 H5A(0.5) H9A(0.5) H9B(0.5)
4.a Ternary CH refined with riding coordinates:
 C14(H14), C17(H17)
4.b Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B)
4.c Aromatic/amide H refined with riding coordinates:
 C3(H3A), C3(H3B), C5(H5), C5A(H5A), C7(H7), C8(H8), C9(H9A), C9(H9B),
 C10(H10), C11(H11), C13(H13), C15(H15), C19(H19), C21(H21), C22(H22), C23(H23),
  C24(H24), C28(H28), C29(H29), C31(H31)
4.d Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.4962(13) 0.1951(14) 0.1144(11) 0.0807(19) Uani 0.2 1 d . U P A 1
S1A S 0.4753(3) 0.1786(2) 0.0931(2) 0.0636(4) Uani 0.8 1 d . . P A 2
O1 O 0.76541(13) 0.88474(13) 0.40237(11) 0.0520(3) Uani 1 1 d . . . . .
O2 O 0.41096(16) 1.12880(15) 0.34863(14) 0.0673(4) Uani 1 1 d . . . . .
O3 O 0.26126(15) 0.93702(17) 0.29936(16) 0.0755(5) Uani 1 1 d . . . . .
O4 O 0.80258(14) 0.55952(14) 0.08305(11) 0.0561(4) Uani 1 1 d . . . . .
C1 C 0.55018(18) 0.77665(18) 0.33417(14) 0.0441(4) Uani 1 1 d . . . . .
C2 C 0.86484(19) 0.9853(2) 0.25918(19) 0.0546(5) Uani 1 1 d . . . . .
C3 C 0.5986(2) 0.3364(2) -0.01134(18) 0.0649(6) Uani 1 1 d . U . . .
H3A H 0.636610 0.373671 -0.067103 0.078 Uiso 0.5 1 calc R U P B 1
H3B H 0.627273 0.370381 -0.072293 0.078 Uiso 0.5 1 calc R U P C 2
C4 C 0.70005(18) 0.63306(18) 0.23665(15) 0.0452(4) Uani 1 1 d . . . . .
C5 C 0.5215(18) 0.2243(13) -0.0390(11) 0.0503(18) Uani 0.5 1 d . U P A 1
H5 H 0.488117 0.173013 -0.110490 0.060 Uiso 0.5 1 calc R U P A 1
C5A C 0.5172(16) 0.2027(11) -0.0203(10) 0.047(2) Uani 0.5 1 d . . P A 2
H5A H 0.494965 0.140965 -0.089118 0.056 Uiso 0.5 1 calc R U P A 2
C6 C 0.63793(19) 0.89351(19) 0.36876(15) 0.0458(4) Uani 1 1 d . . . . .
C7 C 0.9384(2) 1.1005(2) 0.3231(2) 0.0736(7) Uani 1 1 d . . . . .
H7 H 0.981688 1.100179 0.393089 0.088 Uiso 1 1 calc R U . . .
C8 C 0.41871(19) 0.78375(19) 0.31143(16) 0.0486(4) Uani 1 1 d . . . . .
H8 H 0.357607 0.707658 0.291196 0.058 Uiso 1 1 calc R U . . .
C9 C 0.5639(2) 0.3247(2) 0.17332(17) 0.0553(5) Uani 1 1 d . U . . .
H9A H 0.566525 0.354545 0.252142 0.066 Uiso 0.5 1 calc R U P A 1
H9B H 0.570197 0.348894 0.252748 0.066 Uiso 0.5 1 calc R U P A 2
C10 C 0.63457(19) 0.61275(19) 0.43362(16) 0.0481(4) Uani 1 1 d . . . . .
H10 H 0.585126 0.641340 0.492904 0.058 Uiso 1 1 calc R U . . .
C11 C 0.8583(2) 0.4859(2) 0.7827(2) 0.0647(6) Uani 1 1 d . . . . .
H11 H 0.889505 0.474605 0.853675 0.078 Uiso 1 1 calc R U . . .
C12 C 0.76850(19) 0.52346(19) 0.57003(16) 0.0476(4) Uani 1 1 d . . . . .
C13 C 0.8029(2) 0.9884(2) 0.1552(2) 0.0691(6) Uani 1 1 d . . . . .
H13 H 0.754074 0.911782 0.110678 0.083 Uiso 1 1 calc R U . . .
C14 C 0.59700(18) 0.64340(18) 0.31922(15) 0.0452(4) Uani 1 1 d . . . . .
H14 H 0.522823 0.576854 0.283117 0.054 Uiso 1 1 calc R U . . .
C15 C 0.8847(3) 1.2175(3) 0.1809(4) 0.0924(10) Uani 1 1 d . . . . .
H15 H 0.890721 1.295507 0.155027 0.111 Uiso 1 1 calc R U . . .
C16 C 0.7026(2) 0.5293(2) 0.14758(15) 0.0491(5) Uani 1 1 d . . . . .
C17 C 0.84914(19) 0.8644(2) 0.31017(17) 0.0520(5) Uani 1 1 d . . . . .
H17 H 0.934801 0.859290 0.345577 0.062 Uiso 1 1 calc R U . . .
C18 C 0.4724(2) 1.02005(19) 0.35009(16) 0.0505(5) Uani 1 1 d . . . . .
C19 C 0.8615(2) 0.4431(2) 0.57961(19) 0.0585(5) Uani 1 1 d . . . . .
H19 H 0.894770 0.400857 0.514167 0.070 Uiso 1 1 calc R U . . .
C20 C 0.80490(19) 0.73360(19) 0.22810(16) 0.0477(4) Uani 1 1 d . . . . .
C21 C 0.7645(2) 0.5640(2) 0.77503(18) 0.0597(5) Uani 1 1 d . . . . .
H21 H 0.731051 0.604812 0.840886 0.072 Uiso 1 1 calc R U . . .
C22 C 0.7296(2) 0.5501(2) 0.45756(16) 0.0514(5) Uani 1 1 d . . . . .
H22 H 0.777476 0.519195 0.397722 0.062 Uiso 1 1 calc R U . . .
C23 C 0.9059(2) 0.4246(2) 0.6854(2) 0.0658(6) Uani 1 1 d . . . . .
H23 H 0.968479 0.370246 0.690318 0.079 Uiso 1 1 calc R U . . .
C24 C 0.7193(2) 0.5823(2) 0.66988(16) 0.0524(5) Uani 1 1 d . . . . .
H24 H 0.654859 0.634730 0.665688 0.063 Uiso 1 1 calc R U . . .
C25 C 0.2771(2) 1.0780(2) 0.3215(2) 0.0685(6) Uani 1 1 d . . . . .
H25A H 0.244071 1.105887 0.254631 0.082 Uiso 1 1 calc R U . . .
H25B H 0.229012 1.111558 0.384802 0.082 Uiso 1 1 calc R U . . .
C26 C 0.6235(2) 0.40045(19) 0.10606(16) 0.0500(4) Uani 1 1 d . U . . .
C27 C 0.9745(2) 0.7380(3) 0.0781(2) 0.0699(6) Uani 1 1 d . . . . .
H27A H 1.015320 0.666546 0.039680 0.105 Uiso 1 1 calc R U . . .
H27B H 1.035908 0.797383 0.134897 0.105 Uiso 1 1 calc R U . . .
H27C H 0.943839 0.784755 0.023612 0.105 Uiso 1 1 calc R U . . .
C28 C 0.6003(2) 1.01810(19) 0.37673(16) 0.0501(5) Uani 1 1 d . . . . .
H28 H 0.659567 1.095456 0.399030 0.060 Uiso 1 1 calc R U . . .
C29 C 0.8128(3) 1.1053(3) 0.1159(3) 0.0864(8) Uani 1 1 d . . . . .
H29 H 0.770415 1.106552 0.045799 0.104 Uiso 1 1 calc R U . . .
C30 C 0.8634(2) 0.6845(2) 0.13427(17) 0.0541(5) Uani 1 1 d . . . . .
C31 C 0.9479(3) 1.2165(3) 0.2837(3) 0.0919(10) Uani 1 1 d . . . . .
H31 H 0.997381 1.293452 0.327181 0.110 Uiso 1 1 calc R U . . .
C32 C 0.38306(19) 0.9064(2) 0.31995(16) 0.0508(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C5 1.961(17) . ?
S1 C9 1.455(11) . ?
S1A C5A 1.520(11) . ?
S1A C9 1.735(3) . ?
O1 C6 1.389(2) . ?
O1 C17 1.456(2) . ?
O2 C18 1.383(2) . ?
O2 C25 1.422(3) . ?
O3 C25 1.428(3) . ?
O3 C32 1.375(2) . ?
O4 C16 1.386(2) . ?
O4 C30 1.372(3) . ?
C1 C6 1.396(3) . ?
C1 C8 1.400(3) . ?
C1 C14 1.519(3) . ?
C2 C7 1.386(3) . ?
C2 C13 1.378(3) . ?
C2 C17 1.513(3) . ?
C3 H3A 0.9300 . ?
C3 H3B 0.9300 . ?
C3 C5 1.298(14) . ?
C3 C5A 1.517(11) . ?
C3 C26 1.419(3) . ?
C4 C14 1.512(2) . ?
C4 C16 1.359(3) . ?
C4 C20 1.441(3) . ?
C5 H5 0.9300 . ?
C5A H5A 0.9300 . ?
C6 C28 1.398(3) . ?
C7 H7 0.9300 . ?
C7 C31 1.388(4) . ?
C8 H8 0.9300 . ?
C8 C32 1.369(3) . ?
C9 H9A 0.9300 . ?
C9 H9B 0.9300 . ?
C9 C26 1.371(3) . ?
C10 H10 0.9300 . ?
C10 C14 1.516(3) . ?
C10 C22 1.311(3) . ?
C11 H11 0.9300 . ?
C11 C21 1.369(3) . ?
C11 C23 1.368(3) . ?
C12 C19 1.384(3) . ?
C12 C22 1.480(3) . ?
C12 C24 1.392(3) . ?
C13 H13 0.9300 . ?
C13 C29 1.396(4) . ?
C14 H14 0.9800 . ?
C15 H15 0.9300 . ?
C15 C29 1.362(5) . ?
C15 C31 1.365(5) . ?
C16 C26 1.455(3) . ?
C17 H17 0.9800 . ?
C17 C20 1.504(3) . ?
C18 C28 1.360(3) . ?
C18 C32 1.378(3) . ?
C19 H19 0.9300 . ?
C19 C23 1.386(3) . ?
C20 C30 1.357(3) . ?
C21 H21 0.9300 . ?
C21 C24 1.381(3) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C27 C30 1.487(3) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C31 H31 0.9300 . ?

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 S1 C5 94.5(9) . . ?
C5A S1A C9 94.2(5) . . ?
C6 O1 C17 115.19(14) . . ?
C18 O2 C25 105.61(17) . . ?
C32 O3 C25 105.46(18) . . ?
C30 O4 C16 107.07(15) . . ?
C6 C1 C8 119.20(17) . . ?
C6 C1 C14 120.43(17) . . ?
C8 C1 C14 120.36(17) . . ?
C7 C2 C17 118.5(2) . . ?
C13 C2 C7 118.4(2) . . ?
C13 C2 C17 123.03(19) . . ?
C5 C3 H3A 120.8 . . ?
C5 C3 C26 118.3(6) . . ?
C5A C3 H3B 125.9 . . ?
C26 C3 H3A 120.8 . . ?
C26 C3 H3B 125.9 . . ?
C26 C3 C5A 108.2(5) . . ?
C16 C4 C14 125.39(18) . . ?
C16 C4 C20 106.52(16) . . ?
C20 C4 C14 127.77(16) . . ?
S1 C5 H5 130.3 . . ?
C3 C5 S1 99.4(9) . . ?
C3 C5 H5 130.3 . . ?
S1A C5A H5A 122.9 . . ?
C3 C5A S1A 114.1(8) . . ?
C3 C5A H5A 122.9 . . ?
O1 C6 C1 118.25(16) . . ?
O1 C6 C28 119.30(17) . . ?
C1 C6 C28 122.35(18) . . ?
C2 C7 H7 119.7 . . ?
C2 C7 C31 120.6(3) . . ?
C31 C7 H7 119.7 . . ?
C1 C8 H8 121.1 . . ?
C32 C8 C1 117.82(19) . . ?
C32 C8 H8 121.1 . . ?
S1 C9 H9A 121.9 . . ?
S1A C9 H9B 123.9 . . ?
C26 C9 S1 116.2(6) . . ?
C26 C9 S1A 112.17(18) . . ?
C26 C9 H9A 121.9 . . ?
C26 C9 H9B 123.9 . . ?
C14 C10 H10 116.7 . . ?
C22 C10 H10 116.7 . . ?
C22 C10 C14 126.69(17) . . ?
C21 C11 H11 120.2 . . ?
C23 C11 H11 120.2 . . ?
C23 C11 C21 119.6(2) . . ?
C19 C12 C22 120.10(17) . . ?
C19 C12 C24 117.62(18) . . ?
C24 C12 C22 122.20(18) . . ?
C2 C13 H13 119.6 . . ?
C2 C13 C29 120.8(3) . . ?
C29 C13 H13 119.6 . . ?
C1 C14 H14 106.4 . . ?
C4 C14 C1 110.72(15) . . ?
C4 C14 C10 114.81(15) . . ?
C4 C14 H14 106.4 . . ?
C10 C14 C1 111.45(15) . . ?
C10 C14 H14 106.4 . . ?
C29 C15 H15 119.7 . . ?
C29 C15 C31 120.7(3) . . ?
C31 C15 H15 119.7 . . ?
O4 C16 C26 115.87(16) . . ?
C4 C16 O4 109.64(17) . . ?
C4 C16 C26 134.46(18) . . ?
O1 C17 C2 109.31(16) . . ?
O1 C17 H17 106.5 . . ?
O1 C17 C20 110.93(16) . . ?
C2 C17 H17 106.5 . . ?
C20 C17 C2 116.56(17) . . ?
C20 C17 H17 106.5 . . ?
C28 C18 O2 127.96(19) . . ?
C28 C18 C32 122.40(18) . . ?
C32 C18 O2 109.64(18) . . ?
C12 C19 H19 119.5 . . ?
C12 C19 C23 120.9(2) . . ?
C23 C19 H19 119.5 . . ?
C4 C20 C17 127.70(16) . . ?
C30 C20 C4 106.73(17) . . ?
C30 C20 C17 125.45(18) . . ?
C11 C21 H21 119.9 . . ?
C11 C21 C24 120.3(2) . . ?
C24 C21 H21 119.9 . . ?
C10 C22 C12 126.65(17) . . ?
C10 C22 H22 116.7 . . ?
C12 C22 H22 116.7 . . ?
C11 C23 C19 120.4(2) . . ?
C11 C23 H23 119.8 . . ?
C19 C23 H23 119.8 . . ?
C12 C24 H24 119.4 . . ?
C21 C24 C12 121.1(2) . . ?
C21 C24 H24 119.4 . . ?
O2 C25 O3 108.92(17) . . ?
O2 C25 H25A 109.9 . . ?
O2 C25 H25B 109.9 . . ?
O3 C25 H25A 109.9 . . ?
O3 C25 H25B 109.9 . . ?
H25A C25 H25B 108.3 . . ?
C3 C26 C16 123.67(18) . . ?
C9 C26 C3 110.97(19) . . ?
C9 C26 C16 125.35(17) . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C30 C27 H27A 109.5 . . ?
C30 C27 H27B 109.5 . . ?
C30 C27 H27C 109.5 . . ?
C6 C28 H28 121.8 . . ?
C18 C28 C6 116.37(19) . . ?
C18 C28 H28 121.8 . . ?
C13 C29 H29 120.2 . . ?
C15 C29 C13 119.7(3) . . ?
C15 C29 H29 120.2 . . ?
O4 C30 C27 116.29(18) . . ?
C20 C30 O4 110.03(17) . . ?
C20 C30 C27 133.7(2) . . ?
C7 C31 H31 120.1 . . ?
C15 C31 C7 119.9(3) . . ?
C15 C31 H31 120.1 . . ?
O3 C32 C18 110.23(18) . . ?
C8 C32 O3 128.0(2) . . ?
C8 C32 C18 121.77(19) . . ?

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 C9 C26 C3 3.6(7) . . . . ?
S1 C9 C26 C16 -176.2(7) . . . . ?
S1A C9 C26 C3 -1.4(3) . . . . ?
S1A C9 C26 C16 178.80(19) . . . . ?
O1 C6 C28 C18 -175.56(15) . . . . ?
O1 C17 C20 C4 -3.5(3) . . . . ?
O1 C17 C20 C30 -178.93(18) . . . . ?
O2 C18 C28 C6 -178.52(17) . . . . ?
O2 C18 C32 O3 -0.7(2) . . . . ?
O2 C18 C32 C8 178.12(17) . . . . ?
O4 C16 C26 C3 -31.3(3) . . . . ?
O4 C16 C26 C9 148.4(2) . . . . ?
C1 C6 C28 C18 0.7(3) . . . . ?
C1 C8 C32 O3 178.46(18) . . . . ?
C1 C8 C32 C18 -0.1(3) . . . . ?
C2 C7 C31 C15 -0.1(4) . . . . ?
C2 C13 C29 C15 0.2(4) . . . . ?
C2 C17 C20 C4 -129.5(2) . . . . ?
C2 C17 C20 C30 55.1(3) . . . . ?
C4 C16 C26 C3 146.6(2) . . . . ?
C4 C16 C26 C9 -33.7(4) . . . . ?
C4 C20 C30 O4 -0.1(2) . . . . ?
C4 C20 C30 C27 179.1(2) . . . . ?
C5 S1 C9 C26 -6.3(10) . . . . ?
C5 C3 C26 C9 3.5(9) . . . . ?
C5 C3 C26 C16 -176.7(9) . . . . ?
C5A S1A C9 C26 4.0(6) . . . . ?
C5A C3 C26 C9 -1.9(7) . . . . ?
C5A C3 C26 C16 177.9(7) . . . . ?
C6 O1 C17 C2 65.9(2) . . . . ?
C6 O1 C17 C20 -64.0(2) . . . . ?
C6 C1 C8 C32 2.6(3) . . . . ?
C6 C1 C14 C4 -55.7(2) . . . . ?
C6 C1 C14 C10 73.4(2) . . . . ?
C7 C2 C13 C29 -0.8(3) . . . . ?
C7 C2 C17 O1 71.1(2) . . . . ?
C7 C2 C17 C20 -162.10(19) . . . . ?
C8 C1 C6 O1 173.38(15) . . . . ?
C8 C1 C6 C28 -2.9(3) . . . . ?
C8 C1 C14 C4 123.14(18) . . . . ?
C8 C1 C14 C10 -107.76(19) . . . . ?
C9 S1A C5A C3 -5.0(10) . . . . ?
C11 C21 C24 C12 -0.7(3) . . . . ?
C12 C19 C23 C11 0.0(4) . . . . ?
C13 C2 C7 C31 0.7(3) . . . . ?
C13 C2 C17 O1 -104.7(2) . . . . ?
C13 C2 C17 C20 22.1(3) . . . . ?
C14 C1 C6 O1 -7.8(2) . . . . ?
C14 C1 C6 C28 175.92(16) . . . . ?
C14 C1 C8 C32 -176.28(16) . . . . ?
C14 C4 C16 O4 173.49(16) . . . . ?
C14 C4 C16 C26 -4.5(3) . . . . ?
C14 C4 C20 C17 10.5(3) . . . . ?
C14 C4 C20 C30 -173.43(18) . . . . ?
C14 C10 C22 C12 178.17(19) . . . . ?
C16 O4 C30 C20 -0.2(2) . . . . ?
C16 O4 C30 C27 -179.56(18) . . . . ?
C16 C4 C14 C1 -131.93(19) . . . . ?
C16 C4 C14 C10 100.8(2) . . . . ?
C16 C4 C20 C17 -175.74(19) . . . . ?
C16 C4 C20 C30 0.4(2) . . . . ?
C17 O1 C6 C1 86.7(2) . . . . ?
C17 O1 C6 C28 -96.85(19) . . . . ?
C17 C2 C7 C31 -175.3(2) . . . . ?
C17 C2 C13 C29 175.0(2) . . . . ?
C17 C20 C30 O4 176.12(17) . . . . ?
C17 C20 C30 C27 -4.7(4) . . . . ?
C18 O2 C25 O3 -3.9(2) . . . . ?
C19 C12 C22 C10 172.7(2) . . . . ?
C19 C12 C24 C21 1.8(3) . . . . ?
C20 C4 C14 C1 40.8(2) . . . . ?
C20 C4 C14 C10 -86.5(2) . . . . ?
C20 C4 C16 O4 -0.5(2) . . . . ?
C20 C4 C16 C26 -178.5(2) . . . . ?
C21 C11 C23 C19 1.2(4) . . . . ?
C22 C10 C14 C1 -144.3(2) . . . . ?
C22 C10 C14 C4 -17.4(3) . . . . ?
C22 C12 C19 C23 175.3(2) . . . . ?
C22 C12 C24 C21 -174.91(19) . . . . ?
C23 C11 C21 C24 -0.9(3) . . . . ?
C24 C12 C19 C23 -1.5(3) . . . . ?
C24 C12 C22 C10 -10.7(3) . . . . ?
C25 O2 C18 C28 -176.9(2) . . . . ?
C25 O2 C18 C32 2.8(2) . . . . ?
C25 O3 C32 C8 179.6(2) . . . . ?
C25 O3 C32 C18 -1.7(2) . . . . ?
C26 C3 C5 S1 -6.7(12) . . . . ?
C26 C3 C5A S1A 5.0(12) . . . . ?
C28 C18 C32 O3 179.01(17) . . . . ?
C28 C18 C32 C8 -2.2(3) . . . . ?
C29 C15 C31 C7 -0.5(4) . . . . ?
C30 O4 C16 C4 0.4(2) . . . . ?
C30 O4 C16 C26 178.85(16) . . . . ?
C31 C15 C29 C13 0.4(4) . . . . ?
C32 O3 C25 O2 3.4(2) . . . . ?
C32 C18 C28 C6 1.8(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.478
_oxdiff_exptl_absorpt_empirical_full_min 0.711
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Ethyl acetate/petroleum ether'
