# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_1
_audit_block_doi                 10.5517/ccdc.csd.cc2fcp9t
_database_code_depnum_ccdc_archive 'CCDC 2245556'
loop_
_audit_author_name
_audit_author_address
'Julia Bruno Colmenarez '
;Centre for Synthesis and Chemical Biology UCD School of Chemistry University College Dublin
Ireland
;
_audit_update_record             
;
2023-03-01 deposited with the CCDC.	2023-05-22 downloaded from the CCDC.
;
_audit_creation_date             2023-02-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H24 O6.03 S2'
_chemical_formula_sum            'C25 H24 O6.03 S2'
_chemical_formula_weight         485.04
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHOS
_chemical_oxdiff_usercomment     BR191_Bhargava_EoghanMcGarrigle
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   7.48110(10)
_cell_length_b                   14.9608(2)
_cell_length_c                   20.8358(2)
_cell_angle_alpha                90
_cell_angle_beta                 93.7760(10)
_cell_angle_gamma                90
_cell_volume                     2326.95(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    17032
_cell_measurement_temperature    92(6)
_cell_measurement_theta_max      72.4880
_cell_measurement_theta_min      2.1020
_shelx_estimated_absorpt_T_max   0.714
_shelx_estimated_absorpt_T_min   0.541
_exptl_absorpt_coefficient_mu    2.413
_exptl_absorpt_correction_T_max  0.683
_exptl_absorpt_correction_T_min  0.182
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
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_absorpt_special_details   ?
_exptl_crystal_colour            'translucent light colourless'
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1017
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 4 -12 0.1186
0 8 8 0.0966
-1 -6 10 0.1223
-1 2 -13 0.0990
2 6 9 0.0559
-2 -9 -4 0.1028
-1 -9 3 0.1029
1 -3 13 0.1222
-2 -5 -10 0.0894
-4 4 -7 0.1058
-5 -2 -2 0.1050
5 2 2 0.0609
3 -6 -9 0.0934
3 -1 -12 0.0864
-3 6 8 0.1097

_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.15
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
1.1056 4.0993 -12.0445 0.1284 0.5248 0.8415
-0.4833 7.9919 7.6401 -0.2143 -0.8943 0.3928
-0.9851 -6.2897 10.0921 -0.0718 -0.2884 -0.9548
-0.7738 1.8369 -12.9339 -0.2183 0.7441 0.6314
1.7694 6.3898 8.5714 0.2732 -0.9220 0.2745
-1.7252 -8.6328 -3.5916 -0.2151 0.7221 -0.6576
-1.2644 -9.1643 2.9945 -0.0970 0.3204 -0.9423
0.5655 -2.9566 12.6542 0.1940 -0.6626 -0.7234
-1.6719 -4.8785 -10.3986 -0.2829 0.9565 -0.0713
-3.6037 3.9604 -6.5160 -0.8149 0.2905 0.5015
-4.6529 -2.1211 -1.6380 -0.9154 0.3241 -0.2388
4.6583 1.9883 1.7666 0.9190 -0.3255 0.2225
2.6204 -5.6131 -8.7421 0.6069 0.7896 -0.0906
2.7523 -0.8055 -11.5659 0.5468 0.7136 0.4380
-2.5239 6.2683 8.0166 -0.5999 -0.7801 0.1775

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_av_unetI/netI     0.0204
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            30525
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.591
_diffrn_reflns_theta_min         3.640
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      92(6)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3196
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -116.00 -17.00   1.00    1.00    --  -42.33 -42.00  -3.00   99
  2  ω    -68.00  31.00   1.00    1.00    --  -42.33  42.00 148.00   99
  3  ω    -31.00  68.00   1.00    1.00    --   42.33 -42.00  -3.00   99
  4  ω     17.00 116.00   1.00    1.00    --   42.33  42.00 148.00   99
  5  ω     31.00 130.00   1.00    3.84    --  104.49 -42.00  -3.00   99
  6  ω     79.00 178.00   1.00    3.84    --  104.49  42.00 148.00   99
  7  ω     27.00  96.00   1.00    1.00    --   42.33-125.00-150.00   69
  8  ω     27.00  96.00   1.00    1.00    --   42.33-125.00 -60.00   69
  9  ω     27.00  96.00   1.00    1.00    --   42.33-125.00 -90.00   69
 10  ω     31.00 109.00   1.00    3.84    --  104.49-111.00  30.00   78
 11  ω     75.00 177.00   1.00    3.84    --  104.49  61.00-180.00  102
 12  ω    104.00 178.00   1.00    3.84    --  104.49 111.00  30.00   74
 13  ω     22.00 106.00   1.00    3.84    --  104.49 -94.00-180.00   84
 14  ω    104.00 178.00   1.00    3.84    --  104.49 111.00-120.00   74
 15  ω    103.00 178.00   1.00    3.84    --  104.49  77.00  60.00   75
 16  ω     31.00 109.00   1.00    3.84    --  104.49-111.00 -30.00   78
 17  ω   -115.00 -14.00   1.00    1.00    --  -42.33 -57.00-180.00  101
 18  ω   -115.00 -14.00   1.00    1.00    --  -42.33 -57.00 -30.00  101
 19  ω   -115.00 -14.00   1.00    1.00    --  -42.33 -57.00 -90.00  101
 20  ω    -87.00  -6.00   1.00    1.00    --  -42.33 125.00 150.00   81
 21  ω   -115.00 -14.00   1.00    1.00    --  -42.33 -57.00 120.00  101
 22  ω   -115.00 -14.00   1.00    1.00    --  -42.33 -57.00  60.00  101
 23  ω     76.00 178.00   1.00    3.84    --  104.49  30.00   0.00  102
 24  ω     75.00 177.00   1.00    3.84    --  104.49  61.00  60.00  102
 25  ω     76.00 178.00   1.00    3.84    --  104.49  30.00 -90.00  102
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.2035409000
_diffrn_orient_matrix_UB_12      -0.0167325000
_diffrn_orient_matrix_UB_13      0.0023278000
_diffrn_orient_matrix_UB_21      -0.0233356000
_diffrn_orient_matrix_UB_22      -0.0525214000
_diffrn_orient_matrix_UB_23      -0.0635914000
_diffrn_orient_matrix_UB_31      0.0250502000
_diffrn_orient_matrix_UB_32      0.0869596000
_diffrn_orient_matrix_UB_33      -0.0379678000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4097
_reflns_number_total             4575
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.355
_refine_diff_density_min         -0.367
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     341
_refine_ls_number_reflns         4575
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0349
_refine_ls_restrained_S_all      1.023
_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)+(0.0448P)²+1.1566P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0892
_refine_ls_wR_factor_ref         0.0930
_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. Others
 Fixed Sof: C251(0.65) C241(0.65) C252(0.35) C242(0.35)
3.a Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B)
3.b Aromatic/amide H refined with riding coordinates:
 C15(H15), C11(H11), C13(H13), C4(H4), C10(H10), C18(H18), C14(H14), C20(H20),
 C5(H5), C2(H2), C19(H19), C7(H7), C17(H17)
3.c Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C8(H8A,H8B,H8C), C1(H1A,H1B,H1C)
;
_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
S2 S 0.66315(5) 0.90155(3) 0.26163(2) 0.02786(11) Uani 1 1 d . . . . .
S1 S 0.69216(5) 0.75724(3) 0.44836(2) 0.03172(11) Uani 1 1 d . . . . .
O4 O 0.37756(15) 0.91721(8) 0.38726(6) 0.0385(3) Uani 1 1 d . . . . .
O1 O 0.83791(15) 0.88959(9) 0.24043(7) 0.0414(3) Uani 1 1 d . . . . .
O2 O 0.86667(17) 0.72271(9) 0.46209(7) 0.0455(3) Uani 1 1 d . . . . .
O3 O 0.63263(15) 0.99369(8) 0.41422(6) 0.0389(3) Uani 1 1 d . . . . .
O72 O 0.6027(5) 0.9972(6) 0.2628(6) 0.0304(14) Uani 0.66(4) 1 d . . . A 1
O71 O 0.6091(9) 0.82566(16) 0.4802(4) 0.0331(13) Uani 0.66(2) 1 d . . . B 1
C12 C 0.5082(2) 0.84109(10) 0.21186(7) 0.0259(3) Uani 1 1 d . . . . .
C22 C 0.2752(2) 0.98295(11) 0.42111(8) 0.0304(3) Uani 1 1 d . . . . .
H22A H 0.285352 1.042674 0.401219 0.037 Uiso 1 1 calc R U . . .
H22B H 0.320016 0.986800 0.466802 0.037 Uiso 1 1 calc R U . . .
C6 C 0.5389(2) 0.66878(12) 0.44128(7) 0.0312(3) Uani 1 1 d . . . . .
C15 C 0.6954(2) 0.66050(11) 0.28386(8) 0.0301(3) Uani 1 1 d . . . . .
H15 H 0.568271 0.662478 0.282436 0.036 Uiso 1 1 calc R U . . .
C9 C 0.2604(2) 0.74556(11) 0.13376(8) 0.0314(3) Uani 1 1 d . . . . .
C11 C 0.3260(2) 0.85290(12) 0.21879(8) 0.0327(4) Uani 1 1 d . . . . .
H11 H 0.285850 0.893120 0.250062 0.039 Uiso 1 1 calc R U . . .
C13 C 0.5685(2) 0.78253(11) 0.16643(8) 0.0324(3) Uani 1 1 d . . . . .
H13 H 0.693135 0.774867 0.162029 0.039 Uiso 1 1 calc R U . . .
C4 C 0.4709(2) 0.51545(13) 0.41783(8) 0.0375(4) Uani 1 1 d . . . . .
H4 H 0.508720 0.457549 0.405808 0.045 Uiso 1 1 calc R U . . .
C3 C 0.2912(2) 0.52994(13) 0.42880(8) 0.0361(4) Uani 1 1 d . . . . .
C10 C 0.2043(2) 0.80523(12) 0.17948(8) 0.0350(4) Uani 1 1 d . . . . .
H10 H 0.079696 0.813396 0.183795 0.042 Uiso 1 1 calc R U . . .
C18 C 1.0667(2) 0.65344(12) 0.28865(8) 0.0370(4) Uani 1 1 d . . . . .
H18 H 1.193777 0.650541 0.290452 0.044 Uiso 1 1 calc R U . . .
C14 C 0.4441(2) 0.73538(12) 0.12757(8) 0.0348(4) Uani 1 1 d . . . . .
H14 H 0.484476 0.695426 0.096168 0.042 Uiso 1 1 calc R U . . .
C20 C 0.7813(3) 0.59444(12) 0.25127(8) 0.0363(4) Uani 1 1 d . . . . .
H20 H 0.712833 0.551140 0.227051 0.044 Uiso 1 1 calc R U . . .
C5 C 0.5947(2) 0.58382(12) 0.42415(8) 0.0347(4) Uani 1 1 d . . . . .
H5 H 0.716804 0.572979 0.416873 0.042 Uiso 1 1 calc R U . . .
C21 C 0.0838(2) 0.95171(12) 0.41584(9) 0.0349(4) Uani 1 1 d . . . . .
H21A H 0.042451 0.946567 0.370370 0.052 Uiso 1 1 calc R U . . .
H21B H 0.008705 0.994910 0.437013 0.052 Uiso 1 1 calc R U . . .
H21C H 0.075394 0.893283 0.436694 0.052 Uiso 1 1 calc R U . . .
C16 C 0.7960(2) 0.72373(12) 0.31859(10) 0.0391(4) Uani 1 1 d . . . . .
C2 C 0.2392(2) 0.61492(14) 0.44694(9) 0.0425(4) Uani 1 1 d . . . . .
H2 H 0.117685 0.625336 0.455397 0.051 Uiso 1 1 calc R U . . .
C19 C 0.9659(3) 0.59099(12) 0.25370(9) 0.0394(4) Uani 1 1 d . . . . .
H19 H 1.023898 0.545310 0.231161 0.047 Uiso 1 1 calc R U . . .
C7 C 0.3601(2) 0.68454(13) 0.45292(9) 0.0413(4) Uani 1 1 d . . . . .
H7 H 0.322134 0.742457 0.464828 0.050 Uiso 1 1 calc R U . . .
C17 C 0.9826(2) 0.72018(14) 0.32103(10) 0.0452(5) Uani 1 1 d . . . . .
H17 H 1.051602 0.763596 0.344916 0.054 Uiso 1 1 calc R U . . .
C8 C 0.1259(3) 0.69294(13) 0.09229(9) 0.0418(4) Uani 1 1 d . . . . .
H8A H 0.032479 0.670142 0.118780 0.063 Uiso 1 1 calc R U . . .
H8B H 0.186115 0.642703 0.072600 0.063 Uiso 1 1 calc R U . . .
H8C H 0.071552 0.731707 0.058473 0.063 Uiso 1 1 calc R U . . .
C23 C 0.5534(2) 0.93198(13) 0.38949(10) 0.0429(5) Uani 1 1 d . . . . .
C1 C 0.1553(3) 0.45607(15) 0.42052(9) 0.0457(5) Uani 1 1 d . . . . .
H1A H 0.103060 0.456007 0.376127 0.069 Uiso 1 1 calc R U . . .
H1B H 0.060414 0.465570 0.450076 0.069 Uiso 1 1 calc R U . . .
H1C H 0.213709 0.398501 0.429957 0.069 Uiso 1 1 calc R U . . .
C251 C 0.6379(3) 0.86613(17) 0.34337(13) 0.0228(4) Uani 0.65 1 d . . P A 1
C241 C 0.7036(3) 0.78698(18) 0.36297(15) 0.0238(5) Uani 0.65 1 d . . P A 1
C252 C 0.6575(6) 0.8370(4) 0.3841(3) 0.0277(9) Uani 0.35 1 d . . P A 2
C242 C 0.7060(6) 0.8164(4) 0.3265(3) 0.0259(9) Uani 0.35 1 d . . P A 2
O61 O 0.6620(15) 0.8185(4) 0.5076(8) 0.034(2) Uani 0.36(2) 1 d . . . B 2
O62 O 0.5881(12) 0.9733(13) 0.2845(11) 0.030(3) Uani 0.35(4) 1 d . . . A 2


_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
S2 O1 1.4186(12) . ?
S2 O72 1.501(8) . ?
S2 C12 1.7549(16) . ?
S2 C251 1.805(3) . ?
S2 C242 1.870(6) . ?
S2 O62 1.316(6) . ?
S1 O2 1.4157(12) . ?
S1 O71 1.389(2) . ?
S1 C6 1.7506(18) . ?
S1 C241 1.841(3) . ?
S1 C252 1.799(6) . ?
S1 O61 1.565(9) . ?
O4 C22 1.4570(18) . ?
O4 C23 1.332(2) . ?
O3 C23 1.195(2) . ?
C12 C11 1.391(2) . ?
C12 C13 1.387(2) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C21 1.503(2) . ?
C6 C5 1.391(2) . ?
C6 C7 1.395(2) . ?
C15 H15 0.9500 . ?
C15 C20 1.381(2) . ?
C15 C16 1.383(2) . ?
C9 C10 1.390(2) . ?
C9 C14 1.397(2) . ?
C9 C8 1.505(2) . ?
C11 H11 0.9500 . ?
C11 C10 1.382(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.385(2) . ?
C4 H4 0.9500 . ?
C4 C3 1.396(2) . ?
C4 C5 1.380(3) . ?
C3 C2 1.389(3) . ?
C3 C1 1.504(3) . ?
C10 H10 0.9500 . ?
C18 H18 0.9500 . ?
C18 C19 1.378(3) . ?
C18 C17 1.380(2) . ?
C14 H14 0.9500 . ?
C20 H20 0.9500 . ?
C20 C19 1.380(3) . ?
C5 H5 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C16 C17 1.395(2) . ?
C16 C241 1.520(3) . ?
C16 C242 1.554(6) . ?
C2 H2 0.9500 . ?
C2 C7 1.380(3) . ?
C19 H19 0.9500 . ?
C7 H7 0.9500 . ?
C17 H17 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C23 C251 1.541(3) . ?
C23 C252 1.628(6) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C251 C241 1.336(4) . ?
C252 C242 1.313(8) . ?

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
O1 S2 O72 114.2(4) . . ?
O1 S2 C12 109.73(7) . . ?
O1 S2 C251 114.38(10) . . ?
O1 S2 C242 91.24(16) . . ?
O72 S2 C12 108.22(18) . . ?
O72 S2 C251 102.4(5) . . ?
C12 S2 C251 107.45(9) . . ?
C12 S2 C242 98.69(14) . . ?
O62 S2 O1 129.8(9) . . ?
O62 S2 C12 110.7(3) . . ?
O62 S2 C242 110.6(12) . . ?
O2 S1 C6 109.34(8) . . ?
O2 S1 C241 100.51(10) . . ?
O2 S1 C252 118.56(16) . . ?
O2 S1 O61 103.5(6) . . ?
O71 S1 O2 127.4(4) . . ?
O71 S1 C6 106.6(2) . . ?
O71 S1 C241 109.5(3) . . ?
C6 S1 C241 99.97(9) . . ?
C6 S1 C252 112.16(15) . . ?
O61 S1 C6 112.42(17) . . ?
O61 S1 C252 100.2(6) . . ?
C23 O4 C22 114.87(13) . . ?
C11 C12 S2 119.14(12) . . ?
C13 C12 S2 119.79(12) . . ?
C13 C12 C11 121.07(15) . . ?
O4 C22 H22A 110.4 . . ?
O4 C22 H22B 110.4 . . ?
O4 C22 C21 106.46(13) . . ?
H22A C22 H22B 108.6 . . ?
C21 C22 H22A 110.4 . . ?
C21 C22 H22B 110.4 . . ?
C5 C6 S1 120.44(13) . . ?
C5 C6 C7 120.38(17) . . ?
C7 C6 S1 119.18(14) . . ?
C20 C15 H15 120.3 . . ?
C20 C15 C16 119.47(16) . . ?
C16 C15 H15 120.3 . . ?
C10 C9 C14 118.46(15) . . ?
C10 C9 C8 120.58(16) . . ?
C14 C9 C8 120.96(16) . . ?
C12 C11 H11 120.5 . . ?
C10 C11 C12 118.99(15) . . ?
C10 C11 H11 120.5 . . ?
C12 C13 H13 120.5 . . ?
C14 C13 C12 118.97(15) . . ?
C14 C13 H13 120.5 . . ?
C3 C4 H4 119.4 . . ?
C5 C4 H4 119.4 . . ?
C5 C4 C3 121.11(17) . . ?
C4 C3 C1 121.23(18) . . ?
C2 C3 C4 118.48(17) . . ?
C2 C3 C1 120.28(17) . . ?
C9 C10 H10 119.3 . . ?
C11 C10 C9 121.36(16) . . ?
C11 C10 H10 119.3 . . ?
C19 C18 H18 120.1 . . ?
C19 C18 C17 119.85(16) . . ?
C17 C18 H18 120.1 . . ?
C9 C14 H14 119.4 . . ?
C13 C14 C9 121.15(16) . . ?
C13 C14 H14 119.4 . . ?
C15 C20 H20 119.8 . . ?
C19 C20 C15 120.37(16) . . ?
C19 C20 H20 119.8 . . ?
C6 C5 H5 120.3 . . ?
C4 C5 C6 119.41(16) . . ?
C4 C5 H5 120.3 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C15 C16 C17 120.11(16) . . ?
C15 C16 C241 119.38(16) . . ?
C15 C16 C242 116.2(2) . . ?
C17 C16 C241 119.70(16) . . ?
C17 C16 C242 118.0(2) . . ?
C3 C2 H2 119.3 . . ?
C7 C2 C3 121.44(17) . . ?
C7 C2 H2 119.3 . . ?
C18 C19 C20 120.36(16) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C6 C7 H7 120.4 . . ?
C2 C7 C6 119.16(18) . . ?
C2 C7 H7 120.4 . . ?
C18 C17 C16 119.83(17) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
C9 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O4 C23 C251 108.47(15) . . ?
O4 C23 C252 109.2(2) . . ?
O3 C23 O4 127.15(16) . . ?
O3 C23 C251 123.41(16) . . ?
O3 C23 C252 118.5(2) . . ?
C3 C1 H1A 109.5 . . ?
C3 C1 H1B 109.5 . . ?
C3 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C23 C251 S2 118.26(18) . . ?
C241 C251 S2 119.3(2) . . ?
C241 C251 C23 122.3(3) . . ?
C16 C241 S1 119.29(19) . . ?
C251 C241 S1 118.0(2) . . ?
C251 C241 C16 122.6(3) . . ?
C23 C252 S1 125.0(3) . . ?
C242 C252 S1 119.3(5) . . ?
C242 C252 C23 115.5(5) . . ?
C16 C242 S2 125.8(3) . . ?
C252 C242 S2 117.1(5) . . ?
C252 C242 C16 117.0(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
S2 C12 C11 C10 179.95(13) . . . . ?
S2 C12 C13 C14 180.00(13) . . . . ?
S2 C251 C241 S1 174.96(11) . . . . ?
S2 C251 C241 C16 -1.5(3) . . . . ?
S1 C6 C5 C4 -178.94(13) . . . . ?
S1 C6 C7 C2 179.59(14) . . . . ?
S1 C252 C242 S2 179.1(2) . . . . ?
S1 C252 C242 C16 -1.6(5) . . . . ?
O4 C23 C251 S2 92.08(19) . . . . ?
O4 C23 C251 C241 -92.7(3) . . . . ?
O4 C23 C252 S1 -76.6(3) . . . . ?
O4 C23 C252 C242 98.0(4) . . . . ?
O1 S2 C12 C11 -171.51(13) . . . . ?
O1 S2 C12 C13 8.49(16) . . . . ?
O1 S2 C251 C23 128.90(15) . . . . ?
O1 S2 C251 C241 -46.5(2) . . . . ?
O1 S2 C242 C16 -45.0(3) . . . . ?
O1 S2 C242 C252 134.2(3) . . . . ?
O2 S1 C6 C5 -25.03(16) . . . . ?
O2 S1 C6 C7 155.07(14) . . . . ?
O2 S1 C241 C16 41.39(18) . . . . ?
O2 S1 C241 C251 -135.18(18) . . . . ?
O2 S1 C252 C23 -130.7(2) . . . . ?
O2 S1 C252 C242 54.8(4) . . . . ?
O3 C23 C251 S2 -77.4(3) . . . . ?
O3 C23 C251 C241 97.9(3) . . . . ?
O3 C23 C252 S1 79.9(3) . . . . ?
O3 C23 C252 C242 -105.4(4) . . . . ?
O72 S2 C12 C11 -46.3(5) . . . . ?
O72 S2 C12 C13 133.7(5) . . . . ?
O72 S2 C251 C23 4.8(2) . . . . ?
O72 S2 C251 C241 -170.6(2) . . . . ?
O71 S1 C6 C5 -166.1(4) . . . . ?
O71 S1 C6 C7 14.0(4) . . . . ?
O71 S1 C241 C16 177.6(3) . . . . ?
O71 S1 C241 C251 1.0(4) . . . . ?
C12 S2 C251 C23 -109.03(15) . . . . ?
C12 S2 C251 C241 75.6(2) . . . . ?
C12 S2 C242 C16 65.1(3) . . . . ?
C12 S2 C242 C252 -115.7(3) . . . . ?
C12 C11 C10 C9 0.5(3) . . . . ?
C12 C13 C14 C9 -0.4(3) . . . . ?
C22 O4 C23 O3 -2.4(3) . . . . ?
C22 O4 C23 C251 -171.36(16) . . . . ?
C22 O4 C23 C252 151.6(2) . . . . ?
C6 S1 C241 C16 -70.61(17) . . . . ?
C6 S1 C241 C251 112.82(19) . . . . ?
C6 S1 C252 C23 100.3(3) . . . . ?
C6 S1 C252 C242 -74.1(4) . . . . ?
C15 C20 C19 C18 0.0(3) . . . . ?
C15 C16 C17 C18 0.1(3) . . . . ?
C15 C16 C241 S1 93.2(2) . . . . ?
C15 C16 C241 C251 -90.4(3) . . . . ?
C15 C16 C242 S2 -71.4(4) . . . . ?
C15 C16 C242 C252 109.4(4) . . . . ?
C11 C12 C13 C14 0.0(2) . . . . ?
C13 C12 C11 C10 -0.1(3) . . . . ?
C4 C3 C2 C7 1.3(3) . . . . ?
C3 C4 C5 C6 -0.5(2) . . . . ?
C3 C2 C7 C6 -0.8(3) . . . . ?
C10 C9 C14 C13 0.8(3) . . . . ?
C14 C9 C10 C11 -0.8(3) . . . . ?
C20 C15 C16 C17 -0.5(3) . . . . ?
C20 C15 C16 C241 -170.2(2) . . . . ?
C20 C15 C16 C242 152.3(3) . . . . ?
C5 C6 C7 C2 -0.3(3) . . . . ?
C5 C4 C3 C2 -0.6(2) . . . . ?
C5 C4 C3 C1 178.62(16) . . . . ?
C16 C15 C20 C19 0.5(3) . . . . ?
C19 C18 C17 C16 0.5(3) . . . . ?
C7 C6 C5 C4 1.0(2) . . . . ?
C17 C18 C19 C20 -0.5(3) . . . . ?
C17 C16 C241 S1 -76.5(3) . . . . ?
C17 C16 C241 C251 99.9(3) . . . . ?
C17 C16 C242 S2 82.0(3) . . . . ?
C17 C16 C242 C252 -97.2(4) . . . . ?
C8 C9 C10 C11 178.81(17) . . . . ?
C8 C9 C14 C13 -178.85(16) . . . . ?
C23 O4 C22 C21 -177.02(16) . . . . ?
C23 C251 C241 S1 -0.2(3) . . . . ?
C23 C251 C241 C16 -176.70(17) . . . . ?
C23 C252 C242 S2 4.2(5) . . . . ?
C23 C252 C242 C16 -176.6(3) . . . . ?
C1 C3 C2 C7 -177.96(17) . . . . ?
C251 S2 C12 C11 63.57(16) . . . . ?
C251 S2 C12 C13 -116.42(15) . . . . ?
C241 S1 C6 C5 79.92(16) . . . . ?
C241 S1 C6 C7 -99.98(16) . . . . ?
C241 C16 C17 C18 169.7(2) . . . . ?
C252 S1 C6 C5 108.6(2) . . . . ?
C252 S1 C6 C7 -71.3(2) . . . . ?
C242 S2 C12 C11 94.0(2) . . . . ?
C242 S2 C12 C13 -86.0(2) . . . . ?
C242 C16 C17 C18 -152.3(3) . . . . ?
O61 S1 C6 C5 -139.4(7) . . . . ?
O61 S1 C6 C7 40.7(7) . . . . ?
O61 S1 C252 C23 -19.2(5) . . . . ?
O61 S1 C252 C242 166.4(5) . . . . ?
O62 S2 C12 C11 -21.9(14) . . . . ?
O62 S2 C12 C13 158.1(14) . . . . ?
O62 S2 C242 C16 -178.8(6) . . . . ?
O62 S2 C242 C252 0.4(7) . . . . ?

_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 1.665
_oxdiff_exptl_absorpt_empirical_full_min 0.651
