# Supplementary Information (SI) for Chemical Science.
# 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. 
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data_cu_WDM_InTPCA_297K_0m_a
_audit_block_doi                 10.5517/ccdc.csd.cc2kdf4k
_database_code_depnum_ccdc_archive 'CCDC 2365428'
loop_
_audit_author_name
_audit_author_address
'Zitong Song' 'Zhejiang Normal University'
_audit_update_record             
;
2024-11-25 deposited with the CCDC.	2025-03-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/2
_shelx_SHELXL_version_number     2019/2
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C176 H80 In8 O64'
_chemical_formula_weight         4136.96

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'
In In 0.0822 5.0449 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           42
_space_group_name_H-M_alt        'F m m 2'
_space_group_name_Hall           'F 2 -2'

_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'
'x, -y, z'
'-x, y, z'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x, -y+1/2, z+1/2'
'-x, y+1/2, z+1/2'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+1/2, -y, z+1/2'
'-x+1/2, y, z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'

_cell_length_a                   24.3316(19)
_cell_length_b                   30.387(2)
_cell_length_c                   18.6976(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     13824.2(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    297(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.994
_exptl_crystal_F_000             4080
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    5.719
_shelx_estimated_absorpt_T_min   0.599
_shelx_estimated_absorpt_T_max   0.599
_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      297(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            65124
_diffrn_reflns_av_unetI/netI     0.0298
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.908
_diffrn_reflns_theta_max         72.159
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7049
_reflns_number_gt                6676
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.935
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_fraction_full    1.000

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component perfect inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1264P)²+62.9447P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as a perfect inversion twin.
;
_refine_ls_abs_structure_Flack   0.5
_chemical_absolute_configuration ?
_refine_ls_number_reflns         7049
_refine_ls_number_parameters     294
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0543
_refine_ls_wR_factor_ref         0.1751
_refine_ls_wR_factor_gt          0.1701
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_restrained_S_all      1.113
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.001

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
O1 O 0.3796(3) 0.8156(2) 0.8016(4) 0.0426(15) Uani 1 1 d . . . . .
O2 O 0.3087(2) 0.7849(2) 0.8526(3) 0.0362(13) Uani 1 1 d . . . . .
O3 O 0.2884(3) 0.8900(2) 0.8096(4) 0.0403(15) Uani 1 1 d . . . . .
O4 O 0.3650(3) 0.9138(2) 0.8570(4) 0.0428(15) Uani 1 1 d . . . . .
O5 O 0.2967(3) 0.8950(3) 0.9876(5) 0.055(2) Uani 1 1 d . . . . .
O6 O 0.2496(3) 0.8385(2) 0.9501(4) 0.0394(14) Uani 1 1 d . . . . .
O7 O 0.4025(4) 0.6552(3) 0.4546(5) 0.052(2) Uani 1 1 d . . . . .
O8 O 0.3578(3) 0.7067(4) 0.5105(5) 0.066(2) Uani 1 1 d . . . . .
O9 O 0.250000 0.750000 0.9973(9) 0.072(4) Uani 1 2 d GS T P . .
H9A H 0.256215 0.724387 0.982730 0.109 Uiso 0.5 1 d G U P . .
H9B H 0.256215 0.724387 0.982730 0.109 Uiso 0.5 1 d G U P . .
In1 In 0.32958(2) 0.84949(2) 0.89592(7) 0.0243(2) Uani 1 1 d . . . . .
C1 C 0.3508(3) 0.7450(3) 0.7578(4) 0.0315(16) Uani 1 1 d . . . . .
C2 C 0.3114(3) 0.7118(3) 0.7597(5) 0.040(2) Uani 1 1 d . . . . .
H2A H 0.282651 0.713317 0.792460 0.048 Uiso 1 1 calc R U . . .
C3 C 0.3148(4) 0.6770(4) 0.7137(6) 0.046(2) Uani 1 1 d . . . . .
H3A H 0.287521 0.655553 0.713219 0.056 Uiso 1 1 calc R U . . .
C4 C 0.3598(3) 0.6738(3) 0.6671(5) 0.040(2) Uani 1 1 d . . . . .
H4A H 0.362680 0.649564 0.637028 0.048 Uiso 1 1 calc R U . . .
C5 C 0.3989(3) 0.7052(3) 0.6649(4) 0.0279(15) Uani 1 1 d . . . . .
C6 C 0.3945(3) 0.7417(3) 0.7103(4) 0.0313(16) Uani 1 1 d . . . . .
H6A H 0.421036 0.763694 0.708757 0.038 Uiso 1 1 calc R U . . .
C7 C 0.4500(3) 0.7013(3) 0.6205(4) 0.0292(15) Uani 1 1 d . . . . .
C8 C 0.3473(4) 0.7838(3) 0.8061(5) 0.0316(17) Uani 1 1 d . . . . .
C9 C 0.3250(4) 0.9188(3) 0.8145(5) 0.037(2) Uani 1 1 d . . . . .
C10 C 0.2553(4) 0.8701(3) 0.9939(5) 0.0374(18) Uani 1 1 d . . . . .
C11 C 0.2141(4) 0.8770(3) 1.0514(5) 0.0358(17) Uani 1 1 d . . . . .
C12 C 0.1714(4) 0.8475(4) 1.0598(8) 0.048(3) Uani 1 1 d . . . . .
H12A H 0.167922 0.823827 1.028550 0.057 Uiso 1 1 calc R U . . .
C13 C 0.1335(5) 0.8530(4) 1.1150(7) 0.054(3) Uani 1 1 d . . . . .
H13A H 0.104792 0.833165 1.120696 0.065 Uiso 1 1 calc R U . . .
C14 C 0.1390(5) 0.8888(3) 1.1619(5) 0.049(2) Uani 1 1 d . . . . .
H14A H 0.113884 0.892548 1.198887 0.059 Uiso 1 1 calc R U . . .
C15 C 0.1828(4) 0.9192(3) 1.1531(5) 0.0399(19) Uani 1 1 d . . . . .
C16 C 0.2199(4) 0.9126(3) 1.0978(5) 0.0392(19) Uani 1 1 d . . . . .
H16A H 0.248995 0.932094 1.091563 0.047 Uiso 1 1 calc R U . . .
C17 C 0.1844(5) 0.9594(3) 1.1960(5) 0.040(2) Uani 1 1 d . . . . .
C18 C 0.4500(3) 0.6906(3) 0.5480(4) 0.0317(16) Uani 1 1 d . . . . .
C19 C 0.500000 0.7063(4) 0.6536(6) 0.033(2) Uani 1 2 d S T P . .
H19A H 0.500001 0.713511 0.701955 0.050 Uiso 1 2 calc R U P . .
C20 C 0.500000 0.6842(5) 0.5130(6) 0.035(3) Uani 1 2 d S T P . .
H20A H 0.500000 0.675423 0.465317 0.053 Uiso 1 2 calc R U P . .
C21 C 0.3992(3) 0.6850(3) 0.5032(5) 0.037(2) Uani 1 1 d . . . . .
C22 C 0.1861(7) 1.000000 1.1606(7) 0.044(3) Uani 1 2 d S T P . .
H22A H 0.188352 1.000000 1.110979 0.066 Uiso 1 2 calc R U P . .
C23 C 0.1779(4) 0.9599(3) 1.2708(5) 0.039(2) Uani 1 1 d . . . . .
C24 C 0.1726(6) 1.000000 1.3070(8) 0.046(4) Uani 1 2 d S T P . .
H24A H 0.165344 1.000001 1.355836 0.070 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
O1 C8 1.248(11) . ?
O1 In1 2.378(6) . ?
O2 C8 1.280(11) . ?
O2 In1 2.182(6) . ?
O3 C9 1.250(12) . ?
O3 In1 2.263(7) . ?
O4 C9 1.265(11) . ?
O4 In1 2.256(6) . ?
O5 C10 1.267(13) . ?
O5 In1 2.344(8) . ?
O6 C10 1.268(12) . ?
O6 In1 2.219(7) . ?
O7 C21 1.285(12) . ?
O7 In1 2.091(8) 7_564 ?
O8 C21 1.212(13) . ?
In1 C9 2.600(10) . ?
In1 C8 2.644(8) . ?
In1 C10 2.648(9) . ?
C1 C6 1.390(11) . ?
C1 C2 1.393(13) . ?
C1 C8 1.486(11) . ?
C2 C3 1.367(14) . ?
C3 C4 1.402(13) . ?
C4 C5 1.347(12) . ?
C5 C6 1.401(11) . ?
C5 C7 1.500(10) . ?
C7 C19 1.373(9) . ?
C7 C18 1.394(10) . ?
C9 C23 1.495(13) 12_554 ?
C10 C11 1.486(12) . ?
C11 C12 1.381(14) . ?
C11 C16 1.393(12) . ?
C12 C13 1.394(16) . ?
C13 C14 1.401(14) . ?
C14 C15 1.421(14) . ?
C15 C16 1.388(12) . ?
C15 C17 1.462(12) . ?
C17 C22 1.402(11) . ?
C17 C23 1.407(12) . ?
C18 C20 1.396(9) . ?
C18 C21 1.502(11) . ?
C23 C24 1.399(11) . ?

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
C8 O1 In1 87.8(5) . . ?
C8 O2 In1 96.1(5) . . ?
C9 O3 In1 90.8(5) . . ?
C9 O4 In1 90.7(6) . . ?
C10 O5 In1 89.2(6) . . ?
C10 O6 In1 94.9(6) . . ?
C21 O7 In1 111.5(6) . 7_564 ?
O7 In1 O2 109.3(3) 7_565 . ?
O7 In1 O6 119.6(4) 7_565 . ?
O2 In1 O6 80.2(2) . . ?
O7 In1 O4 84.5(3) 7_565 . ?
O2 In1 O4 138.4(3) . . ?
O6 In1 O4 127.8(3) . . ?
O7 In1 O3 141.9(3) 7_565 . ?
O2 In1 O3 97.0(2) . . ?
O6 In1 O3 91.1(3) . . ?
O4 In1 O3 57.8(2) . . ?
O7 In1 O5 86.9(4) 7_565 . ?
O2 In1 O5 136.3(3) . . ?
O6 In1 O5 57.0(3) . . ?
O4 In1 O5 81.6(3) . . ?
O3 In1 O5 92.8(3) . . ?
O7 In1 O1 85.7(3) 7_565 . ?
O2 In1 O1 56.9(2) . . ?
O6 In1 O1 136.2(2) . . ?
O4 In1 O1 86.6(3) . . ?
O3 In1 O1 86.2(3) . . ?
O5 In1 O1 166.7(3) . . ?
O7 In1 C9 113.5(3) 7_565 . ?
O2 In1 C9 120.1(3) . . ?
O6 In1 C9 110.6(3) . . ?
O4 In1 C9 29.1(3) . . ?
O3 In1 C9 28.7(3) . . ?
O5 In1 C9 86.3(3) . . ?
O1 In1 C9 86.5(3) . . ?
O7 In1 C8 98.2(3) 7_565 . ?
O2 In1 C8 28.8(3) . . ?
O6 In1 C8 108.6(3) . . ?
O4 In1 C8 112.8(3) . . ?
O3 In1 C8 91.7(3) . . ?
O5 In1 C8 165.0(3) . . ?
O1 In1 C8 28.1(3) . . ?
C9 In1 C8 104.3(3) . . ?
O7 In1 C10 103.4(3) 7_565 . ?
O2 In1 C10 108.1(3) . . ?
O6 In1 C10 28.5(3) . . ?
O4 In1 C10 106.2(3) . . ?
O3 In1 C10 93.6(3) . . ?
O5 In1 C10 28.6(3) . . ?
O1 In1 C10 164.7(3) . . ?
C9 In1 C10 100.7(3) . . ?
C8 In1 C10 136.8(3) . . ?
C6 C1 C2 119.3(7) . . ?
C6 C1 C8 119.4(8) . . ?
C2 C1 C8 121.3(7) . . ?
C3 C2 C1 120.2(8) . . ?
C2 C3 C4 119.5(9) . . ?
C5 C4 C3 121.5(8) . . ?
C4 C5 C6 119.2(7) . . ?
C4 C5 C7 123.2(7) . . ?
C6 C5 C7 117.4(7) . . ?
C1 C6 C5 120.3(7) . . ?
C19 C7 C18 117.7(7) . . ?
C19 C7 C5 118.5(7) . . ?
C18 C7 C5 123.7(6) . . ?
O1 C8 O2 119.2(7) . . ?
O1 C8 C1 122.4(8) . . ?
O2 C8 C1 118.4(8) . . ?
O1 C8 In1 64.0(4) . . ?
O2 C8 In1 55.2(4) . . ?
C1 C8 In1 173.4(6) . . ?
O3 C9 O4 120.7(9) . . ?
O3 C9 C23 120.7(8) . 12_554 ?
O4 C9 C23 118.6(8) . 12_554 ?
O3 C9 In1 60.5(5) . . ?
O4 C9 In1 60.2(5) . . ?
C23 C9 In1 177.3(7) 12_554 . ?
O5 C10 O6 118.7(8) . . ?
O5 C10 C11 121.3(8) . . ?
O6 C10 C11 120.0(8) . . ?
O5 C10 In1 62.3(5) . . ?
O6 C10 In1 56.6(5) . . ?
C11 C10 In1 174.3(6) . . ?
C12 C11 C16 120.7(8) . . ?
C12 C11 C10 119.9(8) . . ?
C16 C11 C10 119.4(8) . . ?
C11 C12 C13 120.2(10) . . ?
C12 C13 C14 119.6(10) . . ?
C13 C14 C15 120.2(9) . . ?
C16 C15 C14 118.7(8) . . ?
C16 C15 C17 120.9(9) . . ?
C14 C15 C17 120.0(8) . . ?
C15 C16 C11 120.6(8) . . ?
C22 C17 C23 117.5(9) . . ?
C22 C17 C15 118.5(9) . . ?
C23 C17 C15 123.6(8) . . ?
C7 C18 C20 119.2(7) . . ?
C7 C18 C21 124.7(7) . . ?
C20 C18 C21 116.0(7) . . ?
C7 C19 C7 124.7(10) 4_655 . ?
C18 C20 C18 121.4(10) . 4_655 ?
O8 C21 O7 121.0(9) . . ?
O8 C21 C18 124.0(9) . . ?
O7 C21 C18 115.1(8) . . ?
C17 C22 C17 123.5(12) . 3_575 ?
C24 C23 C17 120.1(9) . . ?
C24 C23 C9 117.4(9) . 12 ?
C17 C23 C9 122.6(8) . 12 ?
C23 C24 C23 121.0(13) 3_575 . ?

_refine_diff_density_max         2.845
_refine_diff_density_min         -0.601
_refine_diff_density_rms         0.222

