# Supplementary Information (SI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_20230406_0m
_database_code_depnum_ccdc_archive 'CCDC 2381082'
loop_
_audit_author_name
_audit_author_address
'Min Lei'
; University 
China
;
_audit_update_record             
;
2025-02-28 deposited with the CCDC.	2025-03-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H41 O12 S4'
_chemical_formula_weight         817.95

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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   20.809(3)
_cell_length_b                   18.499(2)
_cell_length_c                   10.0983(12)
_cell_angle_alpha                90
_cell_angle_beta                 95.989(6)
_cell_angle_gamma                90
_cell_volume                     3866.1(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    1406
_cell_measurement_theta_min      2.59
_cell_measurement_theta_max      27.47

_exptl_crystal_description       rod
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_F_000             1716
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.308
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15355
_diffrn_reflns_av_unetI/netI     0.0540
_diffrn_reflns_av_R_equivalents  0.0537
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.202
_diffrn_reflns_theta_max         28.311
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             4768
_reflns_number_gt                3525
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0540P)²+17.2658P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4768
_refine_ls_number_parameters     336
_refine_ls_number_restraints     270
_refine_ls_R_factor_all          0.1062
_refine_ls_R_factor_gt           0.0772
_refine_ls_wR_factor_ref         0.1910
_refine_ls_wR_factor_gt          0.1755
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_restrained_S_all      1.096
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.25230(5) 0.78658(5) 0.66892(10) 0.0381(3) Uani 1 1 d . U . . .
O2 O 0.38676(12) 0.77087(12) 0.4888(3) 0.0312(6) Uani 1 1 d . U . . .
H1 H 0.364(2) 0.797(2) 0.541(4) 0.047 Uiso 1 1 d . U . . .
O5 O 0.31464(13) 0.82679(14) 0.6606(3) 0.0407(7) Uani 1 1 d . U . . .
O6 O 0.41964(15) 0.87825(13) 0.4226(3) 0.0412(7) Uani 1 1 d . U . . .
C1 C 0.45128(15) 0.46106(16) 0.1714(3) 0.0226(6) Uani 1 1 d . U . . .
C2 C 0.500000 0.5766(2) 0.250000 0.0214(8) Uani 1 2 d S TU P . .
C3 C 0.40162(16) 0.57580(17) 0.0885(3) 0.0264(7) Uani 1 1 d . U . . .
H3 H 0.401331 0.627142 0.086298 0.032 Uiso 1 1 calc R U . . .
C4 C 0.35485(18) 0.53880(18) 0.0131(4) 0.0323(8) Uani 1 1 d . U . . .
H4 H 0.322564 0.564323 -0.041678 0.039 Uiso 1 1 calc R U . . .
C5 C 0.35399(18) 0.46175(18) 0.0158(4) 0.0336(8) Uani 1 1 d . U . . .
H5 H 0.320528 0.436179 -0.035613 0.040 Uiso 1 1 calc R U . . .
C6 C 0.40085(17) 0.42463(17) 0.0915(3) 0.0272(7) Uani 1 1 d . U . . .
H6 H 0.399913 0.373290 0.091141 0.033 Uiso 1 1 calc R U . . .
C7 C 0.500000 0.6578(2) 0.250000 0.0216(8) Uani 1 2 d S TU P . .
C8 C 0.46118(15) 0.69592(15) 0.3290(3) 0.0211(6) Uani 1 1 d . U . . .
H8 H 0.434173 0.670349 0.383149 0.025 Uiso 1 1 calc R U . . .
C9 C 0.46124(14) 0.77159(15) 0.3302(3) 0.0199(6) Uani 1 1 d . U . . .
C10 C 0.42081(15) 0.81354(17) 0.4175(3) 0.0232(6) Uani 1 1 d . U . . .
C11 C 0.500000 0.4233(2) 0.250000 0.0212(8) Uani 1 2 d S TU P . .
C12 C 0.5019(9) 0.34216(13) 0.2458(18) 0.0207(11) Uani 0.5 1 d G U P A -1
C13 C 0.5433(7) 0.3098(4) 0.1640(14) 0.0214(17) Uani 0.5 1 d G U P A -1
H13 H 0.569723 0.338907 0.114081 0.026 Uiso 0.5 1 calc R U P A -1
C14 C 0.5462(4) 0.2349(4) 0.1551(6) 0.0169(15) Uani 0.5 1 d G U P A -1
C16 C 0.5075(3) 0.19237(14) 0.2281(5) 0.0154(15) Uani 0.5 1 d G U P A -1
H16 H 0.509467 0.141182 0.222112 0.018 Uiso 0.5 1 calc R U P A -1
C14A C 0.4661(3) 0.2247(3) 0.3100(5) 0.0166(15) Uani 0.5 1 d G U P A -1
C13A C 0.4633(6) 0.2996(3) 0.3188(12) 0.0160(15) Uani 0.5 1 d G U P A -1
H13A H 0.435001 0.321710 0.374703 0.019 Uiso 0.5 1 calc R U P A -1
C15 C 0.4275(3) 0.1751(4) 0.3915(7) 0.0225(13) Uani 0.5 1 d . U P A -1
O1 O 0.4292(3) 0.1104(3) 0.3840(5) 0.0314(11) Uani 0.5 1 d . U P A -1
O4 O 0.3920(4) 0.2119(5) 0.4724(7) 0.0289(17) Uani 0.5 1 d . U P A -1
C15A C 0.5930(5) 0.2042(6) 0.0671(9) 0.0201(18) Uani 0.5 1 d . U P A -1
O1A O 0.5909(2) 0.1347(2) 0.0564(5) 0.0262(10) Uani 0.5 1 d . U P A -1
H2 H 0.623206 0.120117 0.020600 0.039 Uiso 0.5 1 calc R U P A -1
O4A O 0.6289(3) 0.2435(3) 0.0127(5) 0.0290(12) Uani 0.5 1 d . U P A -1
C17 C 0.2733(3) 0.6977(2) 0.7155(7) 0.0723(17) Uani 1 1 d . U . . .
H17A H 0.234464 0.671122 0.733572 0.109 Uiso 1 1 calc R U . . .
H17B H 0.304115 0.698426 0.795842 0.109 Uiso 1 1 calc R U . . .
H17C H 0.293156 0.673972 0.643142 0.109 Uiso 1 1 calc R U . . .
C18 C 0.2236(2) 0.8153(3) 0.8176(5) 0.0571(13) Uani 1 1 d . U . . .
H18A H 0.185642 0.786591 0.834121 0.086 Uiso 1 1 calc R U . . .
H18B H 0.211510 0.866497 0.810062 0.086 Uiso 1 1 calc R U . . .
H18C H 0.257464 0.808964 0.891616 0.086 Uiso 1 1 calc R U . . .
C19 C 0.5941(4) -0.0119(5) -0.1684(10) 0.038(2) Uani 0.525(7) 1 d D U P B 1
H19A H 0.589041 -0.062036 -0.199082 0.057 Uiso 0.525(7) 1 calc R U P B 1
H19B H 0.578598 0.020898 -0.241008 0.057 Uiso 0.525(7) 1 calc R U P B 1
H19C H 0.568962 -0.004309 -0.092773 0.057 Uiso 0.525(7) 1 calc R U P B 1
C20 C 0.7049(7) 0.0052(9) -0.2788(11) 0.038(3) Uani 0.525(7) 1 d D U P B 1
H20A H 0.703166 -0.044250 -0.313927 0.057 Uiso 0.525(7) 1 calc R U P B 1
H20B H 0.749539 0.022837 -0.272671 0.057 Uiso 0.525(7) 1 calc R U P B 1
H20C H 0.677257 0.036592 -0.338558 0.057 Uiso 0.525(7) 1 calc R U P B 1
S2 S 0.67739(11) 0.0058(2) -0.11809(17) 0.0273(7) Uani 0.525(7) 1 d D U P B 1
O3 O 0.6815(2) 0.0856(3) -0.0765(6) 0.0322(14) Uani 0.525(7) 1 d D U P B 1
C19A C 0.5804(4) 0.0141(5) -0.1481(10) 0.033(2) Uani 0.475(7) 1 d D U P B 2
H19D H 0.578067 -0.038719 -0.142308 0.050 Uiso 0.475(7) 1 calc R U P B 2
H19E H 0.564604 0.029592 -0.238443 0.050 Uiso 0.475(7) 1 calc R U P B 2
H19F H 0.553513 0.035707 -0.084391 0.050 Uiso 0.475(7) 1 calc R U P B 2
C20A C 0.6928(8) 0.0089(9) -0.2555(14) 0.038(3) Uani 0.475(7) 1 d D U P B 2
H20D H 0.677762 -0.040783 -0.271810 0.057 Uiso 0.475(7) 1 calc R U P B 2
H20E H 0.740154 0.009652 -0.243296 0.057 Uiso 0.475(7) 1 calc R U P B 2
H20F H 0.677400 0.039312 -0.331767 0.057 Uiso 0.475(7) 1 calc R U P B 2
S2A S 0.66225(15) 0.0427(2) -0.1098(2) 0.0331(9) Uani 0.475(7) 1 d D U P B 2
O3A O 0.6634(3) 0.1245(3) -0.1247(7) 0.0416(18) Uani 0.475(7) 1 d D U P B 2
C22 C 0.45155(15) 0.53909(15) 0.1716(3) 0.0216(6) Uani 1 1 d . U . . .
C23 C 0.500000 0.8089(2) 0.250000 0.0205(8) Uani 1 2 d S TU P . .
H23 H 0.500002 0.860237 0.250001 0.025 Uiso 1 2 calc R U P . .


_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 O5 1.505(3) . ?
S1 C17 1.752(5) . ?
S1 C18 1.756(4) . ?
O2 C10 1.323(4) . ?
O6 C10 1.198(4) . ?
C1 C11 1.406(4) . ?
C1 C6 1.425(5) . ?
C1 C22 1.444(4) . ?
C2 C22 1.400(4) . ?
C2 C22 1.400(4) 2_655 ?
C2 C7 1.501(6) . ?
C3 C4 1.357(5) . ?
C3 C22 1.436(5) . ?
C4 C5 1.426(5) . ?
C5 C6 1.361(5) . ?
C7 C8 1.386(4) 2_655 ?
C7 C8 1.386(4) . ?
C8 C9 1.400(4) . ?
C9 C23 1.385(3) . ?
C9 C10 1.497(4) . ?
C11 C12 1.502(4) . ?
C12 C13 1.3900 . ?
C12 C13A 1.3900 . ?
C13 C14 1.3900 . ?
C14 C16 1.3900 . ?
C14 C15A 1.499(11) . ?
C16 C14A 1.3900 . ?
C14A C13A 1.3900 . ?
C14A C15 1.518(8) . ?
C15 O1 1.200(9) . ?
C15 O4 1.343(9) . ?
C15A O4A 1.214(11) . ?
C15A O1A 1.291(11) . ?
C19 S2 1.785(7) . ?
C20 S2 1.777(9) . ?
S2 O3 1.533(5) . ?
C19A S2A 1.788(7) . ?
C20A S2A 1.776(9) . ?
S2A O3A 1.522(6) . ?

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
O5 S1 C17 106.6(2) . . ?
O5 S1 C18 105.70(19) . . ?
C17 S1 C18 98.8(3) . . ?
C11 C1 C6 122.0(3) . . ?
C11 C1 C22 119.6(3) . . ?
C6 C1 C22 118.4(3) . . ?
C22 C2 C22 120.5(4) . 2_655 ?
C22 C2 C7 119.74(19) . . ?
C22 C2 C7 119.74(19) 2_655 . ?
C4 C3 C22 121.5(3) . . ?
C3 C4 C5 120.2(3) . . ?
C6 C5 C4 120.4(3) . . ?
C5 C6 C1 121.5(3) . . ?
C8 C7 C8 118.8(4) 2_655 . ?
C8 C7 C2 120.59(19) 2_655 . ?
C8 C7 C2 120.59(19) . . ?
C7 C8 C9 120.9(3) . . ?
C23 C9 C8 119.5(3) . . ?
C23 C9 C10 118.9(3) . . ?
C8 C9 C10 121.6(3) . . ?
O6 C10 O2 123.9(3) . . ?
O6 C10 C9 123.9(3) . . ?
O2 C10 C9 112.1(3) . . ?
C1 C11 C1 120.5(4) . 2_655 ?
C1 C11 C12 120.0(8) . . ?
C1 C11 C12 119.5(8) 2_655 . ?
C13 C12 C13A 120.0 . . ?
C13 C12 C11 117.8(8) . . ?
C13A C12 C11 122.2(8) . . ?
C12 C13 C14 120.0 . . ?
C16 C14 C13 120.0 . . ?
C16 C14 C15A 123.2(7) . . ?
C13 C14 C15A 116.8(7) . . ?
C14 C16 C14A 120.0 . . ?
C13A C14A C16 120.0 . . ?
C13A C14A C15 122.7(5) . . ?
C16 C14A C15 117.3(5) . . ?
C14A C13A C12 120.0 . . ?
O1 C15 O4 124.5(7) . . ?
O1 C15 C14A 123.3(7) . . ?
O4 C15 C14A 112.2(6) . . ?
O4A C15A O1A 125.2(9) . . ?
O4A C15A C14 120.7(8) . . ?
O1A C15A C14 114.1(9) . . ?
O3 S2 C20 104.0(5) . . ?
O3 S2 C19 106.3(4) . . ?
C20 S2 C19 97.7(5) . . ?
O3A S2A C20A 104.9(6) . . ?
O3A S2A C19A 107.3(4) . . ?
C20A S2A C19A 97.6(6) . . ?
C2 C22 C3 122.0(3) . . ?
C2 C22 C1 119.9(3) . . ?
C3 C22 C1 118.0(3) . . ?
C9 C23 C9 120.3(4) . 2_655 ?

_refine_diff_density_max         0.493
_refine_diff_density_min         -0.587
_refine_diff_density_rms         0.073

