# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_dzy_hof_ptba
_database_code_depnum_ccdc_archive 'CCDC 2351559'
loop_
_audit_author_name
_audit_author_address
'Zhengyi Di'
;Tianjin Normal University
China
;
_audit_update_record             
;
2024-04-27 deposited with the CCDC.	2024-09-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        HOF-PTBA
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H28 O8'
_chemical_formula_weight         732.70

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 2/m'
_space_group_name_Hall           '-C 2y'

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

_cell_length_a                   22.8640(10)
_cell_length_b                   35.6826(12)
_cell_length_c                   3.71470(10)
_cell_angle_alpha                90
_cell_angle_beta                 91.622(3)
_cell_angle_gamma                90
_cell_volume                     3029.41(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    7083
_cell_measurement_theta_min      4.30
_cell_measurement_theta_max      59.91

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.803
_exptl_crystal_F_000             760
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_absorpt_coefficient_mu    0.447
_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      173(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE Metaljet PHOTON II'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9856
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_av_R_equivalents  0.0219
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_theta_min         2.296
_diffrn_reflns_theta_max         75.481
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             3098
_reflns_number_gt                2395
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_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)+(0.1665P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_extinction_coef       0.0035(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3098
_refine_ls_number_parameters     159
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0754
_refine_ls_R_factor_gt           0.0668
_refine_ls_wR_factor_ref         0.2112
_refine_ls_wR_factor_gt          0.1993
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.000
_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
O1 O 0.22770(8) 0.29153(3) 0.7914(4) 0.0813(5) Uani 1 1 d D . . . .
O2 O 0.31635(7) 0.26879(3) 0.9231(4) 0.0790(5) Uani 1 1 d . . . . .
C1 C 0.28313(10) 0.29423(4) 0.7990(4) 0.0654(5) Uani 1 1 d D . . . .
H6 H 0.4383(7) 0.3696(5) 0.560(5) 0.051(4) Uiso 1 1 d . . . . .
H9 H 0.4604(7) 0.4081(5) 0.123(5) 0.053(4) Uiso 1 1 d . . . . .
H7 H 0.3918(9) 0.3162(7) 0.744(6) 0.075(6) Uiso 1 1 d . . . . .
H13 H 0.3165(7) 0.4665(4) 0.480(5) 0.049(4) Uiso 1 1 d . . . . .
H3 H 0.2320(8) 0.3572(5) 0.524(5) 0.061(5) Uiso 1 1 d . . . . .
H4 H 0.2716(7) 0.4114(5) 0.321(5) 0.059(5) Uiso 1 1 d . . . . .
H1 H 0.2103(11) 0.2698(6) 0.908(10) 0.22(2) Uiso 1 1 d D . . . .
C2 C 0.30927(9) 0.32903(4) 0.6595(4) 0.0605(5) Uani 1 1 d . . . . .
C3 C 0.27392(9) 0.35805(4) 0.5326(4) 0.0603(5) Uani 1 1 d . . . . .
C4 C 0.29878(8) 0.39127(4) 0.4165(4) 0.0538(4) Uani 1 1 d . . . . .
C5 C 0.35929(7) 0.39605(4) 0.4239(3) 0.0486(4) Uani 1 1 d . . . . .
C6 C 0.39455(8) 0.36611(4) 0.5454(4) 0.0537(4) Uani 1 1 d . . . . .
C7 C 0.36937(9) 0.33321(4) 0.6631(4) 0.0596(5) Uani 1 1 d . . . . .
C8 C 0.38629(7) 0.43197(3) 0.3166(3) 0.0452(4) Uani 1 1 d . . . . .
C9 C 0.44240(7) 0.43228(3) 0.1676(3) 0.0441(4) Uani 1 1 d . . . . .
C10 C 0.47082(6) 0.46501(3) 0.0783(3) 0.0410(4) Uani 1 1 d . . . . .
C11 C 0.44280(9) 0.500000 0.1469(5) 0.0411(4) Uani 1 2 d S T P . .
C12 C 0.38579(9) 0.500000 0.2935(5) 0.0433(5) Uani 1 2 d S T P . .
C13 C 0.35831(7) 0.46566(3) 0.3743(3) 0.0452(4) 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
O1 C1 1.271(2) . ?
O2 C1 1.262(2) . ?
C1 C2 1.4782(19) . ?
C2 C7 1.382(3) . ?
C2 C3 1.388(3) . ?
C3 C4 1.388(2) . ?
C4 C5 1.394(2) . ?
C5 C6 1.405(2) . ?
C5 C8 1.4822(17) . ?
C6 C7 1.384(2) . ?
C8 C13 1.3813(18) . ?
C8 C9 1.411(2) . ?
C9 C10 1.3816(18) . ?
C10 C11 1.4295(15) . ?
C10 C10 1.470(3) 2_655 ?
C11 C12 1.427(3) . ?
C12 C13 1.4133(16) . ?
C12 C13 1.4133(16) 6_565 ?

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
O2 C1 O1 122.89(14) . . ?
O2 C1 C2 119.15(19) . . ?
O1 C1 C2 117.95(17) . . ?
C7 C2 C3 119.49(14) . . ?
C7 C2 C1 119.94(17) . . ?
C3 C2 C1 120.56(18) . . ?
C2 C3 C4 120.19(18) . . ?
C3 C4 C5 120.89(16) . . ?
C4 C5 C6 118.25(13) . . ?
C4 C5 C8 121.44(14) . . ?
C6 C5 C8 120.29(14) . . ?
C7 C6 C5 120.43(17) . . ?
C2 C7 C6 120.72(16) . . ?
C13 C8 C9 118.96(11) . . ?
C13 C8 C5 120.82(13) . . ?
C9 C8 C5 120.16(11) . . ?
C10 C9 C8 122.67(12) . . ?
C9 C10 C11 118.63(14) . . ?
C9 C10 C10 122.23(8) . 2_655 ?
C11 C10 C10 119.13(9) . 2_655 ?
C12 C11 C10 119.15(9) . 6_565 ?
C12 C11 C10 119.14(9) . . ?
C10 C11 C10 121.70(18) 6_565 . ?
C13 C12 C13 120.25(18) . 6_565 ?
C13 C12 C11 119.84(9) . . ?
C13 C12 C11 119.84(9) 6_565 . ?
C8 C13 C12 120.72(14) . . ?

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
O2 C1 C2 C7 0.6(2) . . . . ?
O1 C1 C2 C7 179.90(14) . . . . ?
O2 C1 C2 C3 -177.82(14) . . . . ?
O1 C1 C2 C3 1.5(2) . . . . ?
C7 C2 C3 C4 -1.2(2) . . . . ?
C1 C2 C3 C4 177.22(13) . . . . ?
C2 C3 C4 C5 0.2(2) . . . . ?
C3 C4 C5 C6 1.2(2) . . . . ?
C3 C4 C5 C8 -177.17(12) . . . . ?
C4 C5 C6 C7 -1.7(2) . . . . ?
C8 C5 C6 C7 176.70(12) . . . . ?
C3 C2 C7 C6 0.7(2) . . . . ?
C1 C2 C7 C6 -177.72(13) . . . . ?
C5 C6 C7 C2 0.8(2) . . . . ?
C4 C5 C8 C13 31.98(19) . . . . ?
C6 C5 C8 C13 -146.38(14) . . . . ?
C4 C5 C8 C9 -150.82(14) . . . . ?
C6 C5 C8 C9 30.83(19) . . . . ?
C13 C8 C9 C10 0.3(2) . . . . ?
C5 C8 C9 C10 -176.92(12) . . . . ?
C8 C9 C10 C11 1.4(2) . . . . ?
C8 C9 C10 C10 -179.72(14) . . . 2_655 ?
C9 C10 C11 C12 -2.1(2) . . . . ?
C10 C10 C11 C12 179.02(15) 2_655 . . . ?
C9 C10 C11 C10 176.80(11) . . . 6_565 ?
C10 C10 C11 C10 -2.1(3) 2_655 . . 6_565 ?
C10 C11 C12 C13 -177.85(14) 6_565 . . . ?
C10 C11 C12 C13 1.1(3) . . . . ?
C10 C11 C12 C13 -1.1(3) 6_565 . . 6_565 ?
C10 C11 C12 C13 177.85(14) . . . 6_565 ?
C9 C8 C13 C12 -1.4(2) . . . . ?
C5 C8 C13 C12 175.83(14) . . . . ?
C13 C12 C13 C8 -176.07(11) 6_565 . . . ?
C11 C12 C13 C8 0.7(3) . . . . ?

_refine_diff_density_max         0.379
_refine_diff_density_min         -0.298
_refine_diff_density_rms         0.097




