# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_ta_a
_database_code_depnum_ccdc_archive 'CCDC 2296036'
loop_
_audit_author_name
_audit_author_address
'Frank Allen'
;The Cambridge Crystallographic Data Centre
China
;
_audit_update_record             
;
2023-09-20 deposited with the CCDC.	2026-04-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37 H42 O10'
_chemical_formula_weight         646.71

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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pbca

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

_cell_length_a                   18.5767(3)
_cell_length_b                   16.6595(3)
_cell_length_c                   22.1764(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     6863.12(19)
_cell_formula_units_Z            8
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    9576
_cell_measurement_theta_min      3.10
_cell_measurement_theta_max      68.22

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2752
_exptl_absorpt_coefficient_mu    0.745
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8185
_exptl_absorpt_correction_T_max  0.8652
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        none
_diffrn_reflns_number            70843
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_sigmaI/netI    0.0140
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.99
_diffrn_reflns_theta_max         68.21
_reflns_number_total             6260
_reflns_number_gt                5526
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0797P)²+1.8793P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6260
_refine_ls_number_parameters     424
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0441
_refine_ls_wR_factor_ref         0.1341
_refine_ls_wR_factor_gt          0.1278
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.004
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O6 O 0.70829(5) 0.46006(6) 0.33772(5) 0.0485(3) Uani 1 1 d . . .
H6D H 0.7038 0.4870 0.3684 0.073 Uiso 1 1 calc R . .
O5 O 0.48339(6) 0.43221(7) 0.42012(5) 0.0533(3) Uani 1 1 d . . .
H5C H 0.4834 0.4643 0.3921 0.080 Uiso 1 1 calc R . .
O4 O 0.62298(7) 0.34704(7) 0.58651(5) 0.0598(3) Uani 1 1 d . . .
O3 O 0.72679(6) 0.46482(8) 0.56122(5) 0.0591(3) Uani 1 1 d . . .
O2 O 0.71283(6) 0.55370(7) 0.45600(5) 0.0576(3) Uani 1 1 d . . .
O1 O 0.46374(6) 0.54343(8) 0.30970(5) 0.0604(3) Uani 1 1 d . . .
O10 O 0.43009(7) 0.17795(7) 0.52147(6) 0.0618(3) Uani 1 1 d . . .
O8 O 0.57909(8) 0.36678(9) 0.16876(5) 0.0699(4) Uani 1 1 d . . .
O7 O 0.45995(6) 0.46062(9) 0.20131(6) 0.0670(4) Uani 1 1 d . . .
O9 O 0.80118(7) 0.24184(9) 0.21279(6) 0.0710(4) Uani 1 1 d . . .
C37 C 0.64569(7) 0.46237(8) 0.30540(6) 0.0381(3) Uani 1 1 d . . .
C36 C 0.58639(8) 0.50715(8) 0.32464(6) 0.0399(3) Uani 1 1 d . . .
C35 C 0.64427(8) 0.41615(8) 0.25284(6) 0.0399(3) Uani 1 1 d . . .
C34 C 0.59632(8) 0.49949(8) 0.43873(6) 0.0404(3) Uani 1 1 d . . .
C33 C 0.55359(8) 0.38915(8) 0.50205(6) 0.0412(3) Uani 1 1 d . . .
C32 C 0.54463(8) 0.44207(8) 0.45373(6) 0.0405(3) Uani 1 1 d . . .
C31 C 0.61456(8) 0.39764(9) 0.53793(6) 0.0427(3) Uani 1 1 d . . .
C30 C 0.59691(8) 0.18265(8) 0.39586(6) 0.0416(3) Uani 1 1 d . . .
C29 C 0.65319(7) 0.26584(9) 0.31561(6) 0.0413(3) Uani 1 1 d . . .
H29A H 0.6198 0.3054 0.3252 0.050 Uiso 1 1 calc R . .
C28 C 0.57807(7) 0.24857(8) 0.43151(6) 0.0410(3) Uani 1 1 d . . .
H28A H 0.6034 0.2962 0.4263 0.049 Uiso 1 1 calc R . .
C27 C 0.66598(8) 0.45679(9) 0.52617(7) 0.0441(3) Uani 1 1 d . . .
C26 C 0.65730(8) 0.50491(9) 0.47537(7) 0.0426(3) Uani 1 1 d . . .
C25 C 0.52376(7) 0.24657(9) 0.47406(6) 0.0403(3) Uani 1 1 d . . .
C24 C 0.65057(8) 0.19343(8) 0.34720(6) 0.0427(3) Uani 1 1 d . . .
C23 C 0.70279(8) 0.28155(9) 0.27099(6) 0.0428(3) Uani 1 1 d . . .
C22 C 0.58168(9) 0.41628(9) 0.21833(7) 0.0461(3) Uani 1 1 d . . .
C21 C 0.52491(8) 0.50527(9) 0.28897(7) 0.0459(3) Uani 1 1 d . . .
C20 C 0.50294(9) 0.31944(9) 0.51105(7) 0.0486(4) Uani 1 1 d . . .
H20A H 0.4546 0.3359 0.5000 0.058 Uiso 1 1 calc R . .
H20B H 0.5025 0.3049 0.5534 0.058 Uiso 1 1 calc R . .
C19 C 0.70605(8) 0.36136(9) 0.23742(7) 0.0465(3) Uani 1 1 d . . .
H19A H 0.7509 0.3881 0.2472 0.056 Uiso 1 1 calc R . .
H19B H 0.7057 0.3511 0.1944 0.056 Uiso 1 1 calc R . .
C18 C 0.58758(9) 0.55273(9) 0.38377(7) 0.0473(4) Uani 1 1 d . . .
H18A H 0.5431 0.5828 0.3876 0.057 Uiso 1 1 calc R . .
H18B H 0.6269 0.5911 0.3828 0.057 Uiso 1 1 calc R . .
C17 C 0.48615(8) 0.17459(9) 0.48175(7) 0.0461(3) Uani 1 1 d . . .
C16 C 0.56109(10) 0.11103(9) 0.40697(7) 0.0522(4) Uani 1 1 d . . .
H16A H 0.5737 0.0653 0.3854 0.063 Uiso 1 1 calc R . .
C15 C 0.52168(8) 0.46086(10) 0.23582(7) 0.0485(4) Uani 1 1 d . . .
C14 C 0.50666(10) 0.10678(9) 0.44991(8) 0.0561(4) Uani 1 1 d . . .
H14A H 0.4839 0.0581 0.4573 0.067 Uiso 1 1 calc R . .
C13 C 0.75265(9) 0.22158(10) 0.25672(7) 0.0523(4) Uani 1 1 d . . .
C12 C 0.69972(10) 0.13455(10) 0.33069(8) 0.0555(4) Uani 1 1 d . . .
H12A H 0.6988 0.0851 0.3501 0.067 Uiso 1 1 calc R . .
C11 C 0.74999(10) 0.14836(11) 0.28589(8) 0.0623(5) Uani 1 1 d . . .
H11A H 0.7823 0.1081 0.2753 0.075 Uiso 1 1 calc R . .
C10 C 0.71315(14) 0.49374(17) 0.62117(9) 0.0896(7) Uani 1 1 d . . .
H10A H 0.7578 0.4981 0.6427 0.134 Uiso 1 1 calc R . .
H10B H 0.6819 0.4569 0.6418 0.134 Uiso 1 1 calc R . .
H10C H 0.6906 0.5455 0.6191 0.134 Uiso 1 1 calc R . .
C9 C 0.38077(13) 0.11282(14) 0.52452(11) 0.0846(7) Uani 1 1 d . . .
H9A H 0.4037 0.0664 0.5427 0.102 Uiso 1 1 calc R . .
H9B H 0.3647 0.0983 0.4844 0.102 Uiso 1 1 calc R . .
C8 C 0.67985(13) 0.29029(13) 0.58158(11) 0.0825(6) Uani 1 1 d . . .
H8A H 0.6815 0.2580 0.6174 0.124 Uiso 1 1 calc R . .
H8B H 0.7248 0.3181 0.5768 0.124 Uiso 1 1 calc R . .
H8C H 0.6717 0.2565 0.5472 0.124 Uiso 1 1 calc R . .
C7 C 0.44911(13) 0.61907(15) 0.28130(10) 0.0855(7) Uani 1 1 d . . .
H7A H 0.4062 0.6419 0.2982 0.128 Uiso 1 1 calc R . .
H7B H 0.4425 0.6111 0.2388 0.128 Uiso 1 1 calc R . .
H7C H 0.4888 0.6549 0.2879 0.128 Uiso 1 1 calc R . .
C6 C 0.72732(16) 0.62375(14) 0.48894(12) 0.0961(8) Uani 1 1 d . . .
H6A H 0.7668 0.6519 0.4707 0.144 Uiso 1 1 calc R . .
H6B H 0.7396 0.6098 0.5297 0.144 Uiso 1 1 calc R . .
H6C H 0.6855 0.6576 0.4890 0.144 Uiso 1 1 calc R . .
C5 C 0.85901(13) 0.18951(16) 0.19997(12) 0.0943(8) Uani 1 1 d . . .
H5A H 0.8411 0.1394 0.1834 0.113 Uiso 1 1 calc R . .
H5B H 0.8858 0.1778 0.2365 0.113 Uiso 1 1 calc R . .
C4 C 0.31838(14) 0.1393(2) 0.56192(13) 0.1103(10) Uani 1 1 d . . .
H4A H 0.2841 0.0964 0.5649 0.165 Uiso 1 1 calc R . .
H4B H 0.2961 0.1851 0.5434 0.165 Uiso 1 1 calc R . .
H4C H 0.3349 0.1535 0.6015 0.165 Uiso 1 1 calc R . .
C3 C 0.57311(17) 0.4043(2) 0.11269(9) 0.1063(9) Uani 1 1 d . . .
H3A H 0.5719 0.3643 0.0815 0.160 Uiso 1 1 calc R . .
H3B H 0.6137 0.4390 0.1065 0.160 Uiso 1 1 calc R . .
H3C H 0.5296 0.4353 0.1115 0.160 Uiso 1 1 calc R . .
C2 C 0.90581(17) 0.2307(2) 0.15556(16) 0.1395(14) Uani 1 1 d . . .
H2A H 0.9457 0.1966 0.1455 0.209 Uiso 1 1 calc R . .
H2B H 0.9234 0.2799 0.1726 0.209 Uiso 1 1 calc R . .
H2C H 0.8786 0.2423 0.1198 0.209 Uiso 1 1 calc R . .
C1 C 0.40671(17) 0.4064(3) 0.22137(16) 0.1506(17) Uani 1 1 d . . .
H1A H 0.3655 0.4096 0.1953 0.226 Uiso 1 1 calc R . .
H1B H 0.3927 0.4200 0.2618 0.226 Uiso 1 1 calc R . .
H1C H 0.4256 0.3528 0.2207 0.226 Uiso 1 1 calc R . .


_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
O6 C37 1.3666(16) . ?
O6 H6D 0.8200 . ?
O5 C32 1.3700(18) . ?
O5 H5C 0.8200 . ?
O4 C31 1.3768(18) . ?
O4 C8 1.422(2) . ?
O3 C27 1.3777(18) . ?
O3 C10 1.437(2) . ?
O2 C26 1.3818(17) . ?
O2 C6 1.403(2) . ?
O1 C21 1.3809(18) . ?
O1 C7 1.435(2) . ?
O10 C17 1.365(2) . ?
O10 C9 1.422(2) . ?
O8 C22 1.3750(19) . ?
O8 C3 1.396(3) . ?
O7 C15 1.3788(19) . ?
O7 C1 1.411(3) . ?
O9 C13 1.370(2) . ?
O9 C5 1.412(2) . ?
C37 C36 1.397(2) . ?
C37 C35 1.397(2) . ?
C36 C21 1.390(2) . ?
C36 C18 1.515(2) . ?
C35 C22 1.392(2) . ?
C35 C19 1.506(2) . ?
C34 C32 1.396(2) . ?
C34 C26 1.397(2) . ?
C34 C18 1.516(2) . ?
C33 C31 1.391(2) . ?
C33 C32 1.398(2) . ?
C33 C20 1.508(2) . ?
C31 C27 1.397(2) . ?
C30 C16 1.388(2) . ?
C30 C28 1.398(2) . ?
C30 C24 1.480(2) . ?
C29 C23 1.377(2) . ?
C29 C24 1.396(2) . ?
C29 H29A 0.9300 . ?
C28 C25 1.382(2) . ?
C28 H28A 0.9300 . ?
C27 C26 1.392(2) . ?
C25 C17 1.398(2) . ?
C25 C20 1.515(2) . ?
C24 C12 1.389(2) . ?
C23 C13 1.399(2) . ?
C23 C19 1.525(2) . ?
C22 C15 1.394(2) . ?
C21 C15 1.393(2) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C17 C14 1.386(2) . ?
C16 C14 1.391(2) . ?
C16 H16A 0.9300 . ?
C14 H14A 0.9300 . ?
C13 C11 1.382(3) . ?
C12 C11 1.383(3) . ?
C12 H12A 0.9300 . ?
C11 H11A 0.9300 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C9 C4 1.492(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C5 C2 1.482(4) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 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
C37 O6 H6D 109.5 . . ?
C32 O5 H5C 109.5 . . ?
C31 O4 C8 115.55(14) . . ?
C27 O3 C10 114.21(14) . . ?
C26 O2 C6 118.08(14) . . ?
C21 O1 C7 114.46(13) . . ?
C17 O10 C9 119.40(15) . . ?
C22 O8 C3 116.51(18) . . ?
C15 O7 C1 114.21(17) . . ?
C13 O9 C5 119.45(16) . . ?
O6 C37 C36 121.72(12) . . ?
O6 C37 C35 115.98(12) . . ?
C36 C37 C35 122.29(13) . . ?
C21 C36 C37 117.52(13) . . ?
C21 C36 C18 121.05(13) . . ?
C37 C36 C18 121.36(13) . . ?
C22 C35 C37 118.27(13) . . ?
C22 C35 C19 120.84(13) . . ?
C37 C35 C19 120.61(13) . . ?
C32 C34 C26 117.62(13) . . ?
C32 C34 C18 121.26(13) . . ?
C26 C34 C18 121.10(13) . . ?
C31 C33 C32 118.12(13) . . ?
C31 C33 C20 120.69(14) . . ?
C32 C33 C20 120.87(14) . . ?
O5 C32 C34 121.59(13) . . ?
O5 C32 C33 116.13(13) . . ?
C34 C32 C33 122.22(13) . . ?
O4 C31 C33 118.54(13) . . ?
O4 C31 C27 120.01(14) . . ?
C33 C31 C27 121.44(13) . . ?
C16 C30 C28 117.07(14) . . ?
C16 C30 C24 123.82(13) . . ?
C28 C30 C24 119.05(13) . . ?
C23 C29 C24 123.24(13) . . ?
C23 C29 H29A 118.4 . . ?
C24 C29 H29A 118.4 . . ?
C25 C28 C30 123.37(13) . . ?
C25 C28 H28A 118.3 . . ?
C30 C28 H28A 118.3 . . ?
O3 C27 C26 119.71(13) . . ?
O3 C27 C31 121.60(14) . . ?
C26 C27 C31 118.55(13) . . ?
O2 C26 C27 120.25(13) . . ?
O2 C26 C34 117.56(13) . . ?
C27 C26 C34 121.83(13) . . ?
C28 C25 C17 117.95(13) . . ?
C28 C25 C20 122.46(12) . . ?
C17 C25 C20 119.57(13) . . ?
C12 C24 C29 117.06(14) . . ?
C12 C24 C30 123.31(14) . . ?
C29 C24 C30 119.63(12) . . ?
C29 C23 C13 118.03(14) . . ?
C29 C23 C19 122.89(12) . . ?
C13 C23 C19 119.08(13) . . ?
O8 C22 C35 117.89(14) . . ?
O8 C22 C15 120.92(14) . . ?
C35 C22 C15 121.03(14) . . ?
O1 C21 C36 118.45(14) . . ?
O1 C21 C15 119.39(14) . . ?
C36 C21 C15 121.94(13) . . ?
C33 C20 C25 112.71(12) . . ?
C33 C20 H20A 109.0 . . ?
C25 C20 H20A 109.0 . . ?
C33 C20 H20B 109.0 . . ?
C25 C20 H20B 109.0 . . ?
H20A C20 H20B 107.8 . . ?
C35 C19 C23 112.79(12) . . ?
C35 C19 H19A 109.0 . . ?
C23 C19 H19A 109.0 . . ?
C35 C19 H19B 109.0 . . ?
C23 C19 H19B 109.0 . . ?
H19A C19 H19B 107.8 . . ?
C36 C18 C34 113.84(12) . . ?
C36 C18 H18A 108.8 . . ?
C34 C18 H18A 108.8 . . ?
C36 C18 H18B 108.8 . . ?
C34 C18 H18B 108.8 . . ?
H18A C18 H18B 107.7 . . ?
O10 C17 C14 124.90(14) . . ?
O10 C17 C25 115.13(14) . . ?
C14 C17 C25 119.98(15) . . ?
C30 C16 C14 120.91(14) . . ?
C30 C16 H16A 119.5 . . ?
C14 C16 H16A 119.5 . . ?
O7 C15 C21 120.47(14) . . ?
O7 C15 C22 120.59(14) . . ?
C21 C15 C22 118.94(14) . . ?
C17 C14 C16 120.49(14) . . ?
C17 C14 H14A 119.8 . . ?
C16 C14 H14A 119.8 . . ?
O9 C13 C11 125.04(14) . . ?
O9 C13 C23 114.89(15) . . ?
C11 C13 C23 120.07(15) . . ?
C11 C12 C24 121.05(15) . . ?
C11 C12 H12A 119.5 . . ?
C24 C12 H12A 119.5 . . ?
C13 C11 C12 120.49(14) . . ?
C13 C11 H11A 119.8 . . ?
C12 C11 H11A 119.8 . . ?
O3 C10 H10A 109.5 . . ?
O3 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
O3 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O10 C9 C4 107.5(2) . . ?
O10 C9 H9A 110.2 . . ?
C4 C9 H9A 110.2 . . ?
O10 C9 H9B 110.2 . . ?
C4 C9 H9B 110.2 . . ?
H9A C9 H9B 108.5 . . ?
O4 C8 H8A 109.5 . . ?
O4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
O4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O1 C7 H7A 109.5 . . ?
O1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
O1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O2 C6 H6A 109.5 . . ?
O2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
O2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O9 C5 C2 107.1(2) . . ?
O9 C5 H5A 110.3 . . ?
C2 C5 H5A 110.3 . . ?
O9 C5 H5B 110.3 . . ?
C2 C5 H5B 110.3 . . ?
H5A C5 H5B 108.5 . . ?
C9 C4 H4A 109.5 . . ?
C9 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C9 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O8 C3 H3A 109.5 . . ?
O8 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
O8 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 C2 H2A 109.5 . . ?
C5 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C5 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
O7 C1 H1A 109.5 . . ?
O7 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O7 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        68.21
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.436
_refine_diff_density_min         -0.238
_refine_diff_density_rms         0.036
####################################################################### 
# 
# 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_ta_a_i2
_database_code_depnum_ccdc_archive 'CCDC 2493736'
loop_
_audit_author_name
_audit_author_address
'Rui ke Zhang'
;Northeastern University
China
;
_audit_update_record             
;
2025-10-07 deposited with the CCDC.	2026-04-10 downloaded from the CCDC.
;
_audit_creation_date             2025-09-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7311)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'I2, C37 H42 O10'
_chemical_formula_sum            'C37 H42 I2 O10'
_chemical_formula_weight         900.50
_chemical_melting_point          ?
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'
I I -0.3257 6.8362 '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'

_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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   20.5399(3)
_cell_length_b                   17.9690(3)
_cell_length_c                   24.9689(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9215.6(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9864
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      76.43
_cell_measurement_theta_min      2.74
_shelx_estimated_absorpt_T_max   0.665
_shelx_estimated_absorpt_T_min   0.109
_exptl_absorpt_coefficient_mu    11.094
_exptl_absorpt_correction_T_max  0.2743
_exptl_absorpt_correction_T_min  0.0461
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_density_meas      none
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3600
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0620
_diffrn_reflns_av_unetI/netI     0.1691
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7754
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        65.080
_diffrn_reflns_theta_max         65.080
_diffrn_reflns_theta_min         3.540
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5890
_reflns_number_total             7733
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         4.730
_refine_diff_density_min         -2.666
_refine_diff_density_rms         0.509
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.603
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         7733
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2631
_refine_ls_R_factor_gt           0.1998
_refine_ls_restrained_S_all      1.603
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3749
_refine_ls_wR_factor_ref         0.3804
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_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, All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C34(H34A,H34B), C17(H17A,H17B), C27(H27A,H27B), C15(H15A,H15B), C2(H2A,H2B)
2.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C4(H4), C5(H5), C10(H10A), C7(H7), C11(H11)
2.c Idealised Me refined as rotating group:
 C36(H36A,H36B,H36C), C26(H26A,H26B,H26C), C37(H37A,H37B,H37C), C35(H35A,H35B,
 H35C), C24(H24A,H24B,H24C), C1(H1A,H1B,H1C), C16(H16A,H16B,H16C), C25(H25A,
 H25B,H25C)
2.d Idealised tetrahedral OH refined as rotating group:
 O10(H10), O6(H6)
;
_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
I1 I 0.91259(3) 0.28045(3) 0.39298(3) 0.1065(4) Uani 1 1 d . . . . .
I2 I 0.80077(3) 0.22438(3) 0.45094(3) 0.1092(4) Uani 1 1 d . . . . .
O8 O 0.6550(2) 0.4315(3) 0.50178(18) 0.0918(12) Uani 1 1 d . . . . .
O10 O 0.6463(2) 0.4562(2) 0.30844(17) 0.0813(10) Uani 1 1 d . . . . .
H10 H 0.639096 0.471985 0.339559 0.122 Uiso 1 1 calc R U . . .
O9 O 0.6401(2) 0.5148(3) 0.40605(18) 0.0910(12) Uani 1 1 d . . . . .
O5 O 0.4156(2) 0.4926(3) 0.29450(18) 0.0920(13) Uani 1 1 d . . . . .
O2 O 0.4011(3) 0.1575(3) 0.4637(2) 0.0940(13) Uani 1 1 d . . . . .
O6 O 0.4237(2) 0.4196(3) 0.38576(18) 0.0853(11) Uani 1 1 d . . . . .
H6 H 0.425707 0.446058 0.358059 0.128 Uiso 1 1 calc R U . . .
O7 O 0.5650(3) 0.3161(3) 0.51825(18) 0.0931(12) Uani 1 1 d . . . . .
O4 O 0.4165(2) 0.4198(4) 0.19343(19) 0.0978(14) Uani 1 1 d . . . . .
O3 O 0.5303(3) 0.3568(3) 0.15755(18) 0.1030(14) Uani 1 1 d . . . . .
O1 O 0.7496(3) 0.2603(4) 0.2053(2) 0.1056(15) Uani 1 1 d . . . . .
C31 C 0.5984(3) 0.4263(4) 0.4714(2) 0.0776(13) Uani 1 1 d . . . . .
C23 C 0.5892(3) 0.4485(3) 0.2820(2) 0.0715(12) Uani 1 1 d . . . . .
C9 C 0.5600(3) 0.1857(3) 0.3613(2) 0.0768(13) Uani 1 1 d . . . . .
C36 C 0.6412(6) 0.4504(7) 0.5579(3) 0.124(3) Uani 1 1 d . . . . .
H36A H 0.616529 0.497016 0.559412 0.186 Uiso 1 1 calc R U . . .
H36B H 0.682281 0.456339 0.577450 0.186 Uiso 1 1 calc R U . . .
H36C H 0.615632 0.410413 0.574348 0.186 Uiso 1 1 calc R U . . .
C21 C 0.4735(3) 0.4671(4) 0.2721(2) 0.0777(14) Uani 1 1 d . . . . .
C30 C 0.5898(3) 0.4723(3) 0.4273(2) 0.0745(13) Uani 1 1 d . . . . .
C34 C 0.4517(3) 0.2997(4) 0.4561(3) 0.0827(15) Uani 1 1 d . . . . .
H34A H 0.407956 0.310085 0.441173 0.099 Uiso 1 1 calc R U . . .
H34B H 0.446452 0.286244 0.494317 0.099 Uiso 1 1 calc R U . . .
C3 C 0.7045(4) 0.2392(4) 0.2443(3) 0.0871(16) Uani 1 1 d . . . . .
C28 C 0.4820(3) 0.4220(3) 0.4120(2) 0.0729(12) Uani 1 1 d . . . . .
C22 C 0.5309(3) 0.4796(3) 0.3001(2) 0.0741(13) Uani 1 1 d . . . . .
C20 C 0.4729(3) 0.4281(4) 0.2237(2) 0.0835(15) Uani 1 1 d . . . . .
C14 C 0.5336(3) 0.2446(3) 0.3909(2) 0.0732(13) Uani 1 1 d . . . . .
H14 H 0.551740 0.292822 0.386549 0.088 Uiso 1 1 calc R U . . .
C26 C 0.3886(5) 0.5606(6) 0.2705(4) 0.121(3) Uani 1 1 d . . . . .
H26A H 0.369276 0.548748 0.235634 0.182 Uiso 1 1 calc R U . . .
H26B H 0.423411 0.597305 0.265695 0.182 Uiso 1 1 calc R U . . .
H26C H 0.355030 0.581224 0.294152 0.182 Uiso 1 1 calc R U . . .
C6 C 0.6107(3) 0.2025(3) 0.3218(2) 0.0753(13) Uani 1 1 d . . . . .
C17 C 0.6491(3) 0.3598(4) 0.2214(2) 0.0797(13) Uani 1 1 d . . . . .
H17A H 0.688457 0.389935 0.228745 0.096 Uiso 1 1 calc R U . . .
H17B H 0.648611 0.348041 0.182653 0.096 Uiso 1 1 calc R U . . .
C12 C 0.4557(3) 0.1638(3) 0.4312(2) 0.0813(14) Uani 1 1 d . . . . .
C29 C 0.5316(3) 0.4730(3) 0.3987(2) 0.0742(13) Uani 1 1 d . . . . .
C32 C 0.5513(3) 0.3708(3) 0.4813(2) 0.0755(13) Uani 1 1 d . . . . .
C37 C 0.6703(6) 0.5715(6) 0.4400(4) 0.123(3) Uani 1 1 d . . . . .
H37A H 0.701714 0.600148 0.418794 0.184 Uiso 1 1 calc R U . . .
H37B H 0.692885 0.547297 0.469868 0.184 Uiso 1 1 calc R U . . .
H37C H 0.636694 0.604888 0.453943 0.184 Uiso 1 1 calc R U . . .
C8 C 0.6528(3) 0.2881(3) 0.2530(2) 0.0776(14) Uani 1 1 d . . . . .
C27 C 0.5265(3) 0.5239(3) 0.3514(2) 0.0793(14) Uani 1 1 d . . . . .
H27A H 0.562093 0.561024 0.352656 0.095 Uiso 1 1 calc R U . . .
H27B H 0.484529 0.550927 0.352629 0.095 Uiso 1 1 calc R U . . .
C13 C 0.4823(3) 0.2358(3) 0.4262(2) 0.0743(13) Uani 1 1 d . . . . .
C18 C 0.5893(3) 0.4051(3) 0.2351(2) 0.0743(13) Uani 1 1 d . . . . .
C33 C 0.4932(3) 0.3678(3) 0.4516(2) 0.0745(13) Uani 1 1 d . . . . .
C4 C 0.7098(4) 0.1730(4) 0.2737(3) 0.0949(18) Uani 1 1 d . . . . .
H4 H 0.745279 0.140207 0.267484 0.114 Uiso 1 1 calc R U . . .
C19 C 0.5319(3) 0.3982(3) 0.2052(2) 0.0770(13) Uani 1 1 d . . . . .
C5 C 0.6635(4) 0.1557(4) 0.3117(3) 0.0886(16) Uani 1 1 d . . . . .
H5 H 0.667587 0.110708 0.331410 0.106 Uiso 1 1 calc R U . . .
C10 C 0.5346(4) 0.1148(3) 0.3688(2) 0.0858(15) Uani 1 1 d . . . . .
H10A H 0.553023 0.073637 0.350339 0.103 Uiso 1 1 calc R U . . .
C7 C 0.6067(3) 0.2682(3) 0.2912(2) 0.0741(13) Uani 1 1 d . . . . .
H7 H 0.570756 0.300548 0.296984 0.089 Uiso 1 1 calc R U . . .
C35 C 0.6239(6) 0.2730(5) 0.5051(4) 0.114(3) Uani 1 1 d . . . . .
H35A H 0.618588 0.249554 0.469931 0.171 Uiso 1 1 calc R U . . .
H35B H 0.630712 0.234469 0.532306 0.171 Uiso 1 1 calc R U . . .
H35C H 0.661691 0.306328 0.504302 0.171 Uiso 1 1 calc R U . . .
C15 C 0.3682(5) 0.0866(5) 0.4656(4) 0.113(2) Uani 1 1 d . . . . .
H15A H 0.396452 0.048677 0.482572 0.136 Uiso 1 1 calc R U . . .
H15B H 0.357187 0.069685 0.428955 0.136 Uiso 1 1 calc R U . . .
C24 C 0.5545(7) 0.3959(9) 0.1108(4) 0.143(4) Uani 1 1 d . . . . .
H24A H 0.555620 0.361810 0.080216 0.215 Uiso 1 1 calc R U . . .
H24B H 0.598464 0.414435 0.118051 0.215 Uiso 1 1 calc R U . . .
H24C H 0.525651 0.437859 0.102685 0.215 Uiso 1 1 calc R U . . .
C1 C 0.8402(8) 0.2416(12) 0.1479(7) 0.174(6) Uani 1 1 d . . . . .
H1A H 0.811609 0.241519 0.116471 0.261 Uiso 1 1 calc R U . . .
H1B H 0.878336 0.210350 0.140798 0.261 Uiso 1 1 calc R U . . .
H1C H 0.854364 0.292610 0.155446 0.261 Uiso 1 1 calc R U . . .
C16 C 0.3075(5) 0.0978(10) 0.4979(5) 0.145(4) Uani 1 1 d . . . . .
H16A H 0.277629 0.130504 0.478412 0.217 Uiso 1 1 calc R U . . .
H16B H 0.318734 0.120555 0.532387 0.217 Uiso 1 1 calc R U . . .
H16C H 0.286507 0.049583 0.504166 0.217 Uiso 1 1 calc R U . . .
C11 C 0.4824(4) 0.1039(4) 0.4034(3) 0.0879(17) Uani 1 1 d . . . . .
H11 H 0.464742 0.055418 0.407980 0.105 Uiso 1 1 calc R U . . .
C2 C 0.8042(5) 0.2118(7) 0.1948(5) 0.126(3) Uani 1 1 d . . . . .
H2A H 0.788678 0.160715 0.187209 0.151 Uiso 1 1 calc R U . . .
H2B H 0.833238 0.209866 0.226480 0.151 Uiso 1 1 calc R U . . .
C25 C 0.3590(7) 0.3977(12) 0.2183(6) 0.179(7) Uani 1 1 d . . . . .
H25A H 0.328545 0.378846 0.191260 0.268 Uiso 1 1 calc R U . . .
H25B H 0.339438 0.440427 0.236688 0.268 Uiso 1 1 calc R U . . .
H25C H 0.368384 0.358428 0.244345 0.268 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
I1 I2 2.8956(8) . ?
O8 C31 1.392(8) . ?
O8 C36 1.470(10) . ?
O10 H10 0.8400 . ?
O10 C23 1.353(7) . ?
O9 C30 1.389(8) . ?
O9 C37 1.463(9) . ?
O5 C21 1.393(8) . ?
O5 C26 1.471(10) . ?
O2 C12 1.389(9) . ?
O2 C15 1.443(12) . ?
O6 H6 0.8400 . ?
O6 C28 1.365(8) . ?
O7 C32 1.377(7) . ?
O7 C35 1.475(12) . ?
O4 C20 1.390(8) . ?
O4 C25 1.39(2) . ?
O3 C19 1.404(8) . ?
O3 C24 1.449(12) . ?
O1 C3 1.396(9) . ?
O1 C2 1.445(14) . ?
C31 C30 1.388(9) . ?
C31 C32 1.410(9) . ?
C23 C22 1.396(8) . ?
C23 C18 1.408(8) . ?
C9 C14 1.401(9) . ?
C9 C6 1.467(9) . ?
C9 C10 1.389(9) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C21 C22 1.390(9) . ?
C21 C20 1.396(10) . ?
C30 C29 1.394(9) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C13 1.508(9) . ?
C34 C33 1.495(9) . ?
C3 C8 1.395(10) . ?
C3 C4 1.401(9) . ?
C28 C29 1.408(8) . ?
C28 C33 1.408(9) . ?
C22 C27 1.511(8) . ?
C20 C19 1.405(10) . ?
C14 H14 0.9500 . ?
C14 C13 1.383(9) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C6 C5 1.396(10) . ?
C6 C7 1.408(8) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C8 1.514(8) . ?
C17 C18 1.512(8) . ?
C12 C13 1.409(9) . ?
C12 C11 1.393(9) . ?
C29 C27 1.498(8) . ?
C32 C33 1.408(9) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C8 C7 1.392(10) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C18 C19 1.399(9) . ?
C4 H4 0.9500 . ?
C4 C5 1.379(10) . ?
C5 H5 0.9500 . ?
C10 H10A 0.9500 . ?
C10 C11 1.391(11) . ?
C7 H7 0.9500 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.500(14) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.485(16) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C11 H11 0.9500 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?

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
C31 O8 C36 111.9(6) . . ?
C23 O10 H10 109.5 . . ?
C30 O9 C37 118.5(6) . . ?
C21 O5 C26 115.6(5) . . ?
C12 O2 C15 117.9(5) . . ?
C28 O6 H6 109.5 . . ?
C32 O7 C35 113.1(5) . . ?
C20 O4 C25 119.6(7) . . ?
C19 O3 C24 114.6(7) . . ?
C3 O1 C2 118.5(6) . . ?
O8 C31 C32 121.6(6) . . ?
C30 C31 O8 119.8(6) . . ?
C30 C31 C32 118.3(5) . . ?
O10 C23 C22 123.0(5) . . ?
O10 C23 C18 117.5(5) . . ?
C22 C23 C18 119.5(5) . . ?
C14 C9 C6 118.3(5) . . ?
C10 C9 C14 118.5(6) . . ?
C10 C9 C6 123.1(6) . . ?
O8 C36 H36A 109.5 . . ?
O8 C36 H36B 109.5 . . ?
O8 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O5 C21 C20 120.3(6) . . ?
C22 C21 O5 118.0(5) . . ?
C22 C21 C20 121.7(5) . . ?
O9 C30 C29 116.0(5) . . ?
C31 C30 O9 122.5(5) . . ?
C31 C30 C29 121.3(5) . . ?
H34A C34 H34B 108.1 . . ?
C13 C34 H34A 109.6 . . ?
C13 C34 H34B 109.6 . . ?
C33 C34 H34A 109.6 . . ?
C33 C34 H34B 109.6 . . ?
C33 C34 C13 110.4(5) . . ?
O1 C3 C4 123.0(7) . . ?
C8 C3 O1 116.2(6) . . ?
C8 C3 C4 120.8(6) . . ?
O6 C28 C29 122.8(5) . . ?
O6 C28 C33 117.2(5) . . ?
C33 C28 C29 119.8(5) . . ?
C23 C22 C27 122.5(5) . . ?
C21 C22 C23 119.9(5) . . ?
C21 C22 C27 117.5(5) . . ?
O4 C20 C21 122.2(6) . . ?
O4 C20 C19 119.9(5) . . ?
C21 C20 C19 117.9(6) . . ?
C9 C14 H14 118.5 . . ?
C13 C14 C9 123.0(6) . . ?
C13 C14 H14 118.5 . . ?
O5 C26 H26A 109.5 . . ?
O5 C26 H26B 109.5 . . ?
O5 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C5 C6 C9 123.3(5) . . ?
C5 C6 C7 117.0(6) . . ?
C7 C6 C9 119.8(6) . . ?
H17A C17 H17B 107.8 . . ?
C8 C17 H17A 109.1 . . ?
C8 C17 H17B 109.1 . . ?
C18 C17 H17A 109.1 . . ?
C18 C17 H17B 109.1 . . ?
C18 C17 C8 112.4(5) . . ?
O2 C12 C13 116.0(5) . . ?
O2 C12 C11 123.1(6) . . ?
C11 C12 C13 120.9(6) . . ?
C30 C29 C28 119.7(5) . . ?
C30 C29 C27 117.9(5) . . ?
C28 C29 C27 122.1(6) . . ?
O7 C32 C31 118.9(6) . . ?
O7 C32 C33 119.9(5) . . ?
C33 C32 C31 121.1(5) . . ?
O9 C37 H37A 109.5 . . ?
O9 C37 H37B 109.5 . . ?
O9 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C3 C8 C17 119.6(6) . . ?
C7 C8 C3 117.6(5) . . ?
C7 C8 C17 122.8(6) . . ?
C22 C27 H27A 109.6 . . ?
C22 C27 H27B 109.6 . . ?
C29 C27 C22 110.1(5) . . ?
C29 C27 H27A 109.6 . . ?
C29 C27 H27B 109.6 . . ?
H27A C27 H27B 108.2 . . ?
C14 C13 C34 123.1(6) . . ?
C14 C13 C12 117.1(5) . . ?
C12 C13 C34 119.7(6) . . ?
C23 C18 C17 119.2(5) . . ?
C19 C18 C23 119.4(5) . . ?
C19 C18 C17 121.1(5) . . ?
C28 C33 C34 121.8(6) . . ?
C28 C33 C32 118.8(5) . . ?
C32 C33 C34 118.4(5) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.9(7) . . ?
C5 C4 H4 120.1 . . ?
O3 C19 C20 117.4(6) . . ?
C18 C19 O3 121.2(6) . . ?
C18 C19 C20 121.2(5) . . ?
C6 C5 H5 119.2 . . ?
C4 C5 C6 121.6(5) . . ?
C4 C5 H5 119.2 . . ?
C9 C10 H10A 119.9 . . ?
C9 C10 C11 120.2(6) . . ?
C11 C10 H10A 119.9 . . ?
C6 C7 H7 118.4 . . ?
C8 C7 C6 123.2(6) . . ?
C8 C7 H7 118.4 . . ?
O7 C35 H35A 109.5 . . ?
O7 C35 H35B 109.5 . . ?
O7 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O2 C15 H15A 110.4 . . ?
O2 C15 H15B 110.4 . . ?
O2 C15 C16 106.8(8) . . ?
H15A C15 H15B 108.6 . . ?
C16 C15 H15A 110.4 . . ?
C16 C15 H15B 110.4 . . ?
O3 C24 H24A 109.5 . . ?
O3 C24 H24B 109.5 . . ?
O3 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C11 H11 119.9 . . ?
C10 C11 C12 120.2(6) . . ?
C10 C11 H11 119.9 . . ?
O1 C2 C1 108.2(10) . . ?
O1 C2 H2A 110.1 . . ?
O1 C2 H2B 110.1 . . ?
C1 C2 H2A 110.1 . . ?
C1 C2 H2B 110.1 . . ?
H2A C2 H2B 108.4 . . ?
O4 C25 H25A 109.5 . . ?
O4 C25 H25B 109.5 . . ?
O4 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 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
O8 C31 C30 O9 11.7(8) . . . . ?
O8 C31 C30 C29 -174.6(5) . . . . ?
O8 C31 C32 O7 -6.6(8) . . . . ?
O8 C31 C32 C33 177.7(5) . . . . ?
O10 C23 C22 C21 -177.5(5) . . . . ?
O10 C23 C22 C27 -0.9(8) . . . . ?
O10 C23 C18 C17 9.7(8) . . . . ?
O10 C23 C18 C19 -177.3(5) . . . . ?
O9 C30 C29 C28 169.1(5) . . . . ?
O9 C30 C29 C27 -5.5(8) . . . . ?
O5 C21 C22 C23 173.4(5) . . . . ?
O5 C21 C22 C27 -3.3(8) . . . . ?
O5 C21 C20 O4 6.9(9) . . . . ?
O5 C21 C20 C19 -174.7(6) . . . . ?
O2 C12 C13 C34 0.9(9) . . . . ?
O2 C12 C13 C14 -175.2(5) . . . . ?
O2 C12 C11 C10 175.9(6) . . . . ?
O6 C28 C29 C30 179.8(5) . . . . ?
O6 C28 C29 C27 -5.9(9) . . . . ?
O6 C28 C33 C34 14.8(8) . . . . ?
O6 C28 C33 C32 -176.8(5) . . . . ?
O7 C32 C33 C34 -7.7(8) . . . . ?
O7 C32 C33 C28 -176.5(5) . . . . ?
O4 C20 C19 O3 -3.8(9) . . . . ?
O4 C20 C19 C18 -179.5(6) . . . . ?
O1 C3 C8 C17 -1.1(10) . . . . ?
O1 C3 C8 C7 179.4(6) . . . . ?
O1 C3 C4 C5 180.0(7) . . . . ?
C31 C30 C29 C28 -5.0(8) . . . . ?
C31 C30 C29 C27 -179.6(5) . . . . ?
C31 C32 C33 C34 167.9(5) . . . . ?
C31 C32 C33 C28 -0.8(8) . . . . ?
C23 C22 C27 C29 -72.9(7) . . . . ?
C23 C18 C19 O3 178.6(5) . . . . ?
C23 C18 C19 C20 -5.8(9) . . . . ?
C9 C14 C13 C34 -176.9(6) . . . . ?
C9 C14 C13 C12 -1.0(9) . . . . ?
C9 C6 C5 C4 179.3(7) . . . . ?
C9 C6 C7 C8 180.0(6) . . . . ?
C9 C10 C11 C12 -0.9(10) . . . . ?
C36 O8 C31 C30 120.5(7) . . . . ?
C36 O8 C31 C32 -65.1(9) . . . . ?
C21 C22 C27 C29 103.8(6) . . . . ?
C21 C20 C19 O3 177.8(5) . . . . ?
C21 C20 C19 C18 2.1(9) . . . . ?
C30 C31 C32 O7 167.8(5) . . . . ?
C30 C31 C32 C33 -7.9(8) . . . . ?
C30 C29 C27 C22 105.2(6) . . . . ?
C3 O1 C2 C1 173.3(12) . . . . ?
C3 C8 C7 C6 1.3(10) . . . . ?
C3 C4 C5 C6 0.1(11) . . . . ?
C28 C29 C27 C22 -69.2(7) . . . . ?
C22 C23 C18 C17 -168.5(5) . . . . ?
C22 C23 C18 C19 4.4(8) . . . . ?
C22 C21 C20 O4 -175.2(6) . . . . ?
C22 C21 C20 C19 3.2(9) . . . . ?
C20 C21 C22 C23 -4.5(9) . . . . ?
C20 C21 C22 C27 178.7(5) . . . . ?
C14 C9 C6 C5 143.5(6) . . . . ?
C14 C9 C6 C7 -37.5(8) . . . . ?
C14 C9 C10 C11 2.7(9) . . . . ?
C26 O5 C21 C22 103.6(8) . . . . ?
C26 O5 C21 C20 -78.4(9) . . . . ?
C6 C9 C14 C13 175.0(5) . . . . ?
C6 C9 C10 C11 -173.8(6) . . . . ?
C17 C8 C7 C6 -178.3(6) . . . . ?
C17 C18 C19 O3 -8.6(8) . . . . ?
C17 C18 C19 C20 167.0(6) . . . . ?
C12 O2 C15 C16 -173.5(7) . . . . ?
C29 C28 C33 C34 -161.6(6) . . . . ?
C29 C28 C33 C32 6.8(8) . . . . ?
C32 C31 C30 O9 -162.8(5) . . . . ?
C32 C31 C30 C29 10.9(9) . . . . ?
C37 O9 C30 C31 -61.5(9) . . . . ?
C37 O9 C30 C29 124.4(8) . . . . ?
C8 C3 C4 C5 0.1(11) . . . . ?
C8 C17 C18 C23 79.4(7) . . . . ?
C8 C17 C18 C19 -93.4(6) . . . . ?
C13 C34 C33 C28 94.6(7) . . . . ?
C13 C34 C33 C32 -73.8(7) . . . . ?
C13 C12 C11 C10 -2.0(10) . . . . ?
C18 C23 C22 C21 0.7(8) . . . . ?
C18 C23 C22 C27 177.2(5) . . . . ?
C18 C17 C8 C3 178.8(6) . . . . ?
C18 C17 C8 C7 -1.7(8) . . . . ?
C33 C34 C13 C14 -12.6(8) . . . . ?
C33 C34 C13 C12 171.6(6) . . . . ?
C33 C28 C29 C30 -4.0(8) . . . . ?
C33 C28 C29 C27 170.3(5) . . . . ?
C4 C3 C8 C17 178.8(7) . . . . ?
C4 C3 C8 C7 -0.7(10) . . . . ?
C5 C6 C7 C8 -1.0(10) . . . . ?
C10 C9 C14 C13 -1.8(9) . . . . ?
C10 C9 C6 C5 -39.9(9) . . . . ?
C10 C9 C6 C7 139.0(7) . . . . ?
C7 C6 C5 C4 0.3(10) . . . . ?
C35 O7 C32 C31 -58.6(8) . . . . ?
C35 O7 C32 C33 117.2(7) . . . . ?
C15 O2 C12 C13 173.7(7) . . . . ?
C15 O2 C12 C11 -4.3(10) . . . . ?
C24 O3 C19 C20 103.2(9) . . . . ?
C24 O3 C19 C18 -81.1(9) . . . . ?
C11 C12 C13 C34 178.9(6) . . . . ?
C11 C12 C13 C14 2.9(9) . . . . ?
C2 O1 C3 C8 179.8(8) . . . . ?
C2 O1 C3 C4 -0.1(12) . . . . ?
C25 O4 C20 C21 -47.5(13) . . . . ?
C25 O4 C20 C19 134.1(11) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.635 -0.960 -0.067 2766.5 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT971_ta_a_i2             
;
PROBLEM: Check Calcd Resid. Dens.  0.24Ang From I2              5.16 eA-3  
RESPONSE: Significant residual density maxima of 5.16 and 4.88 e A^-3, 
located 0.24 and 0.14 A from I2 and I1, respectively, are typical near 
very heavy atoms and are attributed to Fourier truncation/anharmonic 
effects. Highly disordered solvent was treated using a geometrical 
solvent mask in Olex2/smtbx.mask (probe radius 1.2 A, truncation 1.2 A) 
for a void of ca. 341 A^3 per asymmetric unit. Mask parameters are 
included in the CIF. Absorption/scaling corrections were verified, and 
the refined geometry and ADPs are chemically reasonable. These 
residual features do not affect the structural conclusions.

;
_vrf_PLAT082_ta_a_i2             
;
PROBLEM: High R1 Value ..................................       0.20 Report
RESPONSE: The elevated R1 (0.20) is mainly due to extensive disordered 
solvent and very heavy-atom (I) scattering. A geometrical solvent mask 
was applied (Olex2/smtbx.mask; probe 1.2 A, truncation 1.2 A) for a void 
of ca. 341 A^3 per ASU. Absorption/scaling were verified and poor frames 
were removed. Geometry and ADPs are chemically sensible and residual 
density is localized near the I atoms. The higher R1 does not affect the 
structural conclusions.

;
_vrf_PLAT084_ta_a_i2             
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.38 Report
RESPONSE: The high wR2 (0.38) is mainly due to very heavy-atom (I) 
scattering and extensive disordered solvent. A geometrical solvent 
mask was applied (Olex2/smtbx.mask; probe 1.2 A, truncation 1.2 A) 
to account for a void of 341 A^3 per ASU. Absorption/scaling were 
verified and weak Fo^2 were retained. Geometry and ADPs are 
chemically sensible; the elevated wR2 does not affect the structural 
conclusions.
;
_vrf_PLAT230_ta_a_i2             
;
PROBLEM: Hirshfeld Test Diff for    O4       --C25      .        8.8 s.u.  
RESPONSE: The 8.8 s.u. Hirshfeld difference for O4--C25 likely reflects 
libration near a disordered/solvent region treated by Olex2 mask 
(probe 1.2 A, truncation 1.2 A), together with finite high-angle completeness. 
Absorption/scaling were verified. Attempts to refine a split model gave 
no stable improvement; ADPs remain reasonable. We regard this alert as 
a data-/environment-limited effect without chemical significance.
;
_vrf_PLAT972_ta_a_i2             
;
PROBLEM: Check Calcd Resid. Dens.  1.88Ang From I2             -2.67 eA-3  
RESPONSE: The observed negative residual density near I atoms 
(down to -2.7 e A^-3 at ca. 1.9 A) reflects heavy-atom scattering 
combined with finite high-angle completeness (STh/L max = 0.588) 
and Fourier truncation. Absorption/scaling were verified and weak 
Fo^2 were retained. Geometry and ADPs are reasonable; the residual 
features do not affect the structural conclusions.
;
# end Validation Reply Form
