# Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 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. 
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data_splb19jc01
_database_code_depnum_ccdc_archive 'CCDC 2272260'
loop_
_audit_author_name
_audit_author_address
'Jack Clegg'
;The University of Queensalnd
Australia
;
_audit_update_record             
;
2023-06-26 deposited with the CCDC.	2023-08-15 downloaded from the CCDC.
;
_audit_creation_date             2021-11-08
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H50 N4 O8 S4'
_chemical_formula_sum            'C46 H50 N4 O8 S4'
_chemical_formula_weight         915.14
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C92 H92 N8 O16 S8 '
_chemical_oxdiff_usercomment     Aaron
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           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                   9.2402(4)
_cell_length_b                   10.7034(5)
_cell_length_c                   22.9820(12)
_cell_angle_alpha                90
_cell_angle_beta                 97.437(4)
_cell_angle_gamma                90
_cell_volume                     2253.83(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7985
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      32.8570
_cell_measurement_theta_min      2.6050
_shelx_estimated_absorpt_T_max   0.987
_shelx_estimated_absorpt_T_min   0.974
_exptl_absorpt_coefficient_mu    0.269
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55020
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.37a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark green'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             964
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0827
_diffrn_reflns_av_unetI/netI     0.0521
_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       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            29935
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.279
_diffrn_reflns_theta_min         2.611
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 300K'
_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     -8.00  78.00   0.50   15.00    --    8.20  57.00  90.00  172
  2  ω     -2.00  46.00   0.50   15.00    --    8.20 -99.00 -60.00   96
  3  ω    -10.00  16.00   0.50   15.00    --   -9.60  23.00-158.00   52
  4  ω      6.00  45.00   0.50   15.00    --    8.20 -99.00 120.00   78
  5  ω    -65.00  -3.00   0.50   15.00    --   -9.60 -23.00  36.00  124
  6  ω    -73.00  11.00   0.50   15.00    --   -9.60 -77.00 -30.00  168
  7  ω    -63.00   9.00   0.50   15.00    --    8.20 -57.00-180.00  144
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, Pilatus 300K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0373480000
_diffrn_orient_matrix_UB_12      0.0097546000
_diffrn_orient_matrix_UB_13      0.0285789000
_diffrn_orient_matrix_UB_21      0.0664149000
_diffrn_orient_matrix_UB_22      -0.0186149000
_diffrn_orient_matrix_UB_23      -0.0098740000
_diffrn_orient_matrix_UB_31      0.0137938000
_diffrn_orient_matrix_UB_32      0.0628502000
_diffrn_orient_matrix_UB_33      -0.0073344000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4455
_reflns_number_total             5606
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.22
_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 1.171.40.37a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.37a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.37a (Rigaku OD, 2019)'
_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  (Sheldrick, 2015)'
_refine_diff_density_max         0.717
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         5606
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0778
_refine_ls_R_factor_gt           0.0613
_refine_ls_restrained_S_all      1.037
_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)+(0.0618P)²+3.9023P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1474
_refine_ls_wR_factor_ref         0.1574
_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 Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C19(H19A,H19B), C15(H15A,H15B), C20(H20A,H20B), C17(H17A,
 H17B), C16(H16A,H16B), C22(H22A,H22B), C21(H21A,H21B)
2.b Aromatic/amide H refined with riding coordinates:
 C13(H13), C8(H8), C4(H4)
2.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C23(H23A,H23B,H23C)
;
_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 1.04856(6) 0.36940(5) 0.57335(3) 0.01891(15) Uani 1 1 d . . . . .
S1 S 0.90764(7) 0.10929(6) 0.67692(3) 0.02134(15) Uani 1 1 d . . . . .
O3 O 0.4405(2) 0.52173(17) 0.61792(9) 0.0291(4) Uani 1 1 d . . . . .
O1 O 0.7330(2) 0.00424(17) 0.51574(9) 0.0284(4) Uani 1 1 d . . . . .
O2 O 0.8045(2) -0.2326(2) 0.57488(12) 0.0425(6) Uani 1 1 d . . . . .
O4 O 0.3867(2) 0.8131(2) 0.68431(12) 0.0428(6) Uani 1 1 d . . . . .
N1 N 1.0578(3) -0.0402(2) 0.79264(11) 0.0339(6) Uani 1 1 d . . . . .
C12 C 0.9598(3) 0.4541(2) 0.51441(10) 0.0184(5) Uani 1 1 d . . . . .
C6 C 0.8373(3) 0.2004(2) 0.61928(11) 0.0189(5) Uani 1 1 d . . . . .
C10 C 0.7747(3) 0.3286(2) 0.53978(11) 0.0190(5) Uani 1 1 d . . . . .
C11 C 0.8898(3) 0.2916(2) 0.58088(11) 0.0177(4) Uani 1 1 d . . . . .
N2 N 0.6990(3) -0.2894(2) 0.82370(12) 0.0375(6) Uani 1 1 d . . . . .
C7 C 0.6891(3) 0.1813(2) 0.60197(11) 0.0195(5) Uani 1 1 d . . . . .
C13 C 0.8144(3) 0.4213(2) 0.50146(11) 0.0190(5) Uani 1 1 d . . . . .
H13 H 0.750761 0.456338 0.471179 0.023 Uiso 1 1 calc R U . . .
C8 C 0.6310(3) 0.0924(2) 0.63619(11) 0.0226(5) Uani 1 1 d . . . . .
H8 H 0.533322 0.068906 0.630922 0.027 Uiso 1 1 calc R U . . .
C1 C 0.9396(3) -0.0721(2) 0.77958(12) 0.0264(6) Uani 1 1 d . . . . .
C9 C 0.6342(3) 0.2602(2) 0.54850(11) 0.0198(5) Uani 1 1 d . . . . .
C2 C 0.7909(3) -0.1089(2) 0.76287(12) 0.0255(5) Uani 1 1 d . . . . .
C4 C 0.7025(3) -0.0544(2) 0.71815(12) 0.0246(5) Uani 1 1 d . . . . .
H4 H 0.607273 -0.084439 0.712052 0.030 Uiso 1 1 calc R U . . .
C5 C 0.7349(3) 0.0419(2) 0.67949(11) 0.0220(5) Uani 1 1 d . . . . .
C14 C 0.5750(3) 0.1801(2) 0.49473(12) 0.0237(5) Uani 1 1 d . . . . .
H14A H 0.493862 0.130863 0.504963 0.028 Uiso 1 1 calc R U . . .
H14B H 0.536889 0.235929 0.463199 0.028 Uiso 1 1 calc R U . . .
C19 C 0.5131(3) 0.3520(2) 0.56151(12) 0.0232(5) Uani 1 1 d . . . . .
H19A H 0.478486 0.397448 0.525886 0.028 Uiso 1 1 calc R U . . .
H19B H 0.431619 0.304457 0.572643 0.028 Uiso 1 1 calc R U . . .
C3 C 0.7385(3) -0.2091(2) 0.79646(12) 0.0286(6) Uani 1 1 d . . . . .
C15 C 0.6825(3) 0.0924(2) 0.47163(12) 0.0266(5) Uani 1 1 d . . . . .
H15A H 0.635677 0.049294 0.437111 0.032 Uiso 1 1 calc R U . . .
H15B H 0.764289 0.139602 0.460542 0.032 Uiso 1 1 calc R U . . .
C20 C 0.5620(3) 0.4446(3) 0.60943(15) 0.0346(7) Uani 1 1 d . . . . .
H20A H 0.596986 0.400912 0.645499 0.042 Uiso 1 1 calc R U . . .
H20B H 0.640983 0.495473 0.598390 0.042 Uiso 1 1 calc R U . . .
C17 C 0.9017(3) -0.1576(3) 0.54762(14) 0.0317(6) Uani 1 1 d . . . . .
H17A H 0.977817 -0.209537 0.535030 0.038 Uiso 1 1 calc R U . . .
H17B H 0.947371 -0.096976 0.575559 0.038 Uiso 1 1 calc R U . . .
C16 C 0.8222(3) -0.0906(3) 0.49551(14) 0.0308(6) Uani 1 1 d . . . . .
H16A H 0.891815 -0.053529 0.472417 0.037 Uiso 1 1 calc R U . . .
H16B H 0.762150 -0.149150 0.470845 0.037 Uiso 1 1 calc R U . . .
C22 C 0.3435(3) 0.6950(3) 0.66287(16) 0.0352(7) Uani 1 1 d . . . . .
H22A H 0.280587 0.702417 0.625828 0.042 Uiso 1 1 calc R U . . .
H22B H 0.290551 0.651616 0.690551 0.042 Uiso 1 1 calc R U . . .
C21 C 0.4809(3) 0.6245(3) 0.65452(15) 0.0364(7) Uani 1 1 d . . . . .
H21A H 0.547266 0.678246 0.636654 0.044 Uiso 1 1 calc R U . . .
H21B H 0.529679 0.596068 0.692107 0.044 Uiso 1 1 calc R U . . .
C18 C 0.8800(4) -0.2941(3) 0.62441(17) 0.0431(8) Uani 1 1 d . . . . .
H18A H 0.952770 -0.348460 0.611975 0.065 Uiso 1 1 calc R U . . .
H18B H 0.812256 -0.342301 0.643477 0.065 Uiso 1 1 calc R U . . .
H18C H 0.926265 -0.233166 0.651316 0.065 Uiso 1 1 calc R U . . .
C23 C 0.2682(4) 0.8792(3) 0.7040(2) 0.0611(12) Uani 1 1 d . . . . .
H23A H 0.192227 0.890566 0.671810 0.092 Uiso 1 1 calc R U . . .
H23B H 0.301599 0.959208 0.719091 0.092 Uiso 1 1 calc R U . . .
H23C H 0.231073 0.832167 0.734440 0.092 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
S2 C12 1.744(2) . ?
S2 C11 1.715(2) . ?
S1 C6 1.705(2) . ?
S1 C5 1.760(3) . ?
O3 C20 1.427(3) . ?
O3 C21 1.405(3) . ?
O1 C15 1.419(3) . ?
O1 C16 1.423(3) . ?
O2 C17 1.410(4) . ?
O2 C18 1.418(4) . ?
O4 C22 1.396(3) . ?
O4 C23 1.426(4) . ?
N1 C1 1.146(4) . ?
C12 C12 1.443(5) 3_766 ?
C12 C13 1.383(3) . ?
C6 C11 1.441(3) . ?
C6 C7 1.391(3) . ?
C10 C11 1.385(3) . ?
C10 C13 1.407(3) . ?
C10 C9 1.526(3) . ?
N2 C3 1.150(4) . ?
C7 C8 1.386(3) . ?
C7 C9 1.523(3) . ?
C13 H13 0.9300 . ?
C8 H8 0.9300 . ?
C8 C5 1.399(4) . ?
C1 C2 1.434(4) . ?
C9 C14 1.545(3) . ?
C9 C19 1.548(3) . ?
C2 C4 1.359(4) . ?
C2 C3 1.441(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.417(3) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.511(4) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.507(4) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C16 1.504(4) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C21 1.511(4) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C11 S2 C12 90.48(11) . . ?
C6 S1 C5 90.24(12) . . ?
C21 O3 C20 112.4(2) . . ?
C15 O1 C16 113.1(2) . . ?
C17 O2 C18 110.2(2) . . ?
C22 O4 C23 111.4(2) . . ?
C12 C12 S2 119.5(2) 3_766 . ?
C13 C12 S2 112.42(17) . . ?
C13 C12 C12 128.1(3) . 3_766 ?
C11 C6 S1 137.60(19) . . ?
C7 C6 S1 113.61(18) . . ?
C7 C6 C11 108.7(2) . . ?
C11 C10 C13 112.9(2) . . ?
C11 C10 C9 111.4(2) . . ?
C13 C10 C9 135.7(2) . . ?
C6 C11 S2 138.64(19) . . ?
C10 C11 S2 112.55(18) . . ?
C10 C11 C6 108.8(2) . . ?
C6 C7 C9 111.2(2) . . ?
C8 C7 C6 112.2(2) . . ?
C8 C7 C9 136.5(2) . . ?
C12 C13 C10 111.6(2) . . ?
C12 C13 H13 124.2 . . ?
C10 C13 H13 124.2 . . ?
C7 C8 H8 123.5 . . ?
C7 C8 C5 112.9(2) . . ?
C5 C8 H8 123.6 . . ?
N1 C1 C2 178.6(3) . . ?
C10 C9 C14 112.3(2) . . ?
C10 C9 C19 111.69(19) . . ?
C7 C9 C10 99.90(19) . . ?
C7 C9 C14 112.59(19) . . ?
C7 C9 C19 111.7(2) . . ?
C14 C9 C19 108.5(2) . . ?
C1 C2 C3 115.9(2) . . ?
C4 C2 C1 123.1(2) . . ?
C4 C2 C3 120.9(3) . . ?
C2 C4 H4 115.4 . . ?
C2 C4 C5 129.1(2) . . ?
C5 C4 H4 115.4 . . ?
C8 C5 S1 111.05(18) . . ?
C8 C5 C4 123.1(2) . . ?
C4 C5 S1 125.8(2) . . ?
C9 C14 H14A 108.2 . . ?
C9 C14 H14B 108.2 . . ?
H14A C14 H14B 107.3 . . ?
C15 C14 C9 116.4(2) . . ?
C15 C14 H14A 108.2 . . ?
C15 C14 H14B 108.2 . . ?
C9 C19 H19A 108.8 . . ?
C9 C19 H19B 108.8 . . ?
H19A C19 H19B 107.7 . . ?
C20 C19 C9 113.7(2) . . ?
C20 C19 H19A 108.8 . . ?
C20 C19 H19B 108.8 . . ?
N2 C3 C2 178.9(3) . . ?
O1 C15 C14 109.4(2) . . ?
O1 C15 H15A 109.8 . . ?
O1 C15 H15B 109.8 . . ?
C14 C15 H15A 109.8 . . ?
C14 C15 H15B 109.8 . . ?
H15A C15 H15B 108.2 . . ?
O3 C20 C19 108.2(2) . . ?
O3 C20 H20A 110.0 . . ?
O3 C20 H20B 110.0 . . ?
C19 C20 H20A 110.0 . . ?
C19 C20 H20B 110.0 . . ?
H20A C20 H20B 108.4 . . ?
O2 C17 H17A 109.5 . . ?
O2 C17 H17B 109.5 . . ?
O2 C17 C16 110.6(2) . . ?
H17A C17 H17B 108.1 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
O1 C16 C17 108.9(2) . . ?
O1 C16 H16A 109.9 . . ?
O1 C16 H16B 109.9 . . ?
C17 C16 H16A 109.9 . . ?
C17 C16 H16B 109.9 . . ?
H16A C16 H16B 108.3 . . ?
O4 C22 H22A 110.3 . . ?
O4 C22 H22B 110.3 . . ?
O4 C22 C21 106.9(2) . . ?
H22A C22 H22B 108.6 . . ?
C21 C22 H22A 110.3 . . ?
C21 C22 H22B 110.3 . . ?
O3 C21 C22 107.7(2) . . ?
O3 C21 H21A 110.2 . . ?
O3 C21 H21B 110.2 . . ?
C22 C21 H21A 110.2 . . ?
C22 C21 H21B 110.2 . . ?
H21A C21 H21B 108.5 . . ?
O2 C18 H18A 109.5 . . ?
O2 C18 H18B 109.5 . . ?
O2 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O4 C23 H23A 109.5 . . ?
O4 C23 H23B 109.5 . . ?
O4 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 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
S2 C12 C13 C10 0.6(3) . . . . ?
S1 C6 C11 S2 -5.7(5) . . . . ?
S1 C6 C11 C10 177.2(2) . . . . ?
S1 C6 C7 C8 0.6(3) . . . . ?
S1 C6 C7 C9 -177.10(16) . . . . ?
O2 C17 C16 O1 71.4(3) . . . . ?
O4 C22 C21 O3 -163.3(3) . . . . ?
C12 S2 C11 C6 -176.6(3) . . . . ?
C12 S2 C11 C10 0.38(19) . . . . ?
C12 C12 C13 C10 -179.3(3) 3_766 . . . ?
C6 S1 C5 C8 -0.2(2) . . . . ?
C6 S1 C5 C4 177.6(2) . . . . ?
C6 C7 C8 C5 -0.7(3) . . . . ?
C6 C7 C9 C10 -1.3(3) . . . . ?
C6 C7 C9 C14 118.1(2) . . . . ?
C6 C7 C9 C19 -119.6(2) . . . . ?
C10 C9 C14 C15 50.5(3) . . . . ?
C10 C9 C19 C20 -49.9(3) . . . . ?
C11 S2 C12 C12 179.4(3) . . . 3_766 ?
C11 S2 C12 C13 -0.58(19) . . . . ?
C11 C6 C7 C8 178.7(2) . . . . ?
C11 C6 C7 C9 1.0(3) . . . . ?
C11 C10 C13 C12 -0.3(3) . . . . ?
C11 C10 C9 C7 1.2(3) . . . . ?
C11 C10 C9 C14 -118.4(2) . . . . ?
C11 C10 C9 C19 119.4(2) . . . . ?
C7 C6 C11 S2 176.9(2) . . . . ?
C7 C6 C11 C10 -0.2(3) . . . . ?
C7 C8 C5 S1 0.5(3) . . . . ?
C7 C8 C5 C4 -177.3(2) . . . . ?
C7 C9 C14 C15 -61.3(3) . . . . ?
C7 C9 C19 C20 61.1(3) . . . . ?
C13 C10 C11 S2 -0.1(3) . . . . ?
C13 C10 C11 C6 177.8(2) . . . . ?
C13 C10 C9 C7 -176.8(3) . . . . ?
C13 C10 C9 C14 63.6(4) . . . . ?
C13 C10 C9 C19 -58.6(4) . . . . ?
C8 C7 C9 C10 -178.2(3) . . . . ?
C8 C7 C9 C14 -58.8(4) . . . . ?
C8 C7 C9 C19 63.5(4) . . . . ?
C1 C2 C4 C5 1.7(5) . . . . ?
C9 C10 C11 S2 -178.59(16) . . . . ?
C9 C10 C11 C6 -0.7(3) . . . . ?
C9 C10 C13 C12 177.6(3) . . . . ?
C9 C7 C8 C5 176.1(3) . . . . ?
C9 C14 C15 O1 61.8(3) . . . . ?
C9 C19 C20 O3 -178.9(2) . . . . ?
C2 C4 C5 S1 4.7(4) . . . . ?
C2 C4 C5 C8 -177.8(3) . . . . ?
C5 S1 C6 C11 -177.6(3) . . . . ?
C5 S1 C6 C7 -0.2(2) . . . . ?
C14 C9 C19 C20 -174.2(2) . . . . ?
C19 C9 C14 C15 174.5(2) . . . . ?
C3 C2 C4 C5 -178.1(3) . . . . ?
C15 O1 C16 C17 165.1(2) . . . . ?
C20 O3 C21 C22 -177.1(3) . . . . ?
C16 O1 C15 C14 173.4(2) . . . . ?
C21 O3 C20 C19 -169.8(3) . . . . ?
C18 O2 C17 C16 -179.2(3) . . . . ?
C23 O4 C22 C21 -169.1(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 1.472
_oxdiff_exptl_absorpt_empirical_full_min 0.691
