# Supplementary Information (SI) for Materials Chemistry Frontiers.
# This journal is © the Partner Organisations 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_1_a
_database_code_depnum_ccdc_archive 'CCDC 2304364'
loop_
_audit_author_name
_audit_author_address
Tol-H
;Northeastern University 
China
;
_audit_update_record             
;
2023-10-30 deposited with the CCDC.	2024-08-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C81 H92 O16'
_chemical_formula_weight         1321.54

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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   10.9484(18)
_cell_length_b                   13.3498(18)
_cell_length_c                   15.691(2)
_cell_angle_alpha                110.662(8)
_cell_angle_beta                 99.115(8)
_cell_angle_gamma                107.401(8)
_cell_volume                     1956.1(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    2227
_cell_measurement_theta_min      3.15
_cell_measurement_theta_max      49.38

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.122
_exptl_crystal_F_000             706
_exptl_transmission_factor_min   0.864
_exptl_transmission_factor_max   0.864
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.624
_shelx_estimated_absorpt_T_min   0.885
_shelx_estimated_absorpt_T_max   0.885
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      300(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ccd
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21988
_diffrn_reflns_av_unetI/netI     0.1713
_diffrn_reflns_av_R_equivalents  0.1237
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.151
_diffrn_reflns_theta_max         66.466
_diffrn_reflns_theta_full        66.466
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             6812
_reflns_number_gt                2762
_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-2014/7 (Sheldrick, 2014)'
_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)+(0.0100P)²+5.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6812
_refine_ls_number_parameters     466
_refine_ls_number_restraints     58
_refine_ls_R_factor_all          0.2221
_refine_ls_R_factor_gt           0.1297
_refine_ls_wR_factor_ref         0.3444
_refine_ls_wR_factor_gt          0.2953
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.003
_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
C1 C 0.8557(10) 0.7162(8) 0.0990(6) 0.111(3) Uani 1 1 d . . . . .
H1A H 0.8799 0.6735 0.0456 0.167 Uiso 1 1 calc R U . . .
H1B H 0.9131 0.7968 0.1256 0.167 Uiso 1 1 calc R U . . .
H1C H 0.7643 0.7075 0.0784 0.167 Uiso 1 1 calc R U . . .
C2 C 0.7835(7) 0.5627(6) 0.1483(5) 0.0704(18) Uani 1 1 d . . . . .
C3 C 0.7001(7) 0.4878(6) 0.0566(5) 0.0725(19) Uani 1 1 d . . . . .
H3 H 0.7021 0.5096 0.0065 0.087 Uiso 1 1 calc R U . . .
C4 C 0.6141(7) 0.3796(7) 0.0421(4) 0.0737(19) Uani 1 1 d . . . . .
C5 C 0.6119(7) 0.3411(6) 0.1127(5) 0.0692(17) Uani 1 1 d . . . . .
C6 C 0.7018(7) 0.4199(6) 0.2025(4) 0.0671(17) Uani 1 1 d . . . . .
C7 C 0.7861(7) 0.5312(6) 0.2241(4) 0.0685(18) Uani 1 1 d . . . . .
C8 C 0.8692(7) 0.6153(6) 0.3266(4) 0.0694(18) Uani 1 1 d . . . . .
H8A H 0.9262 0.5821 0.3508 0.083 Uiso 1 1 calc R U . . .
H8B H 0.9268 0.6867 0.3270 0.083 Uiso 1 1 calc R U . . .
C9 C 0.7855(7) 0.6435(6) 0.3925(4) 0.0674(17) Uani 1 1 d . . . . .
C10 C 0.7051(7) 0.7037(6) 0.3798(4) 0.0682(18) Uani 1 1 d . . . . .
C11 C 0.6175(7) 0.7258(6) 0.4314(4) 0.0654(17) Uani 1 1 d . . . . .
C12 C 0.6153(7) 0.6889(6) 0.5037(4) 0.0675(17) Uani 1 1 d . . . . .
C13 C 0.6980(7) 0.6338(6) 0.5231(5) 0.0744(19) Uani 1 1 d . . . . .
H13 H 0.6983 0.6128 0.5737 0.089 Uiso 1 1 calc R U . . .
C14 C 0.7790(7) 0.6103(6) 0.4674(5) 0.0728(19) Uani 1 1 d . . . . .
C15 C 0.8399(9) 0.4989(8) 0.5456(6) 0.104(3) Uani 1 1 d . . . . .
H15A H 0.7474 0.4482 0.5254 0.156 Uiso 1 1 calc R U . . .
H15B H 0.8623 0.5571 0.6092 0.156 Uiso 1 1 calc R U . . .
H15C H 0.8951 0.4547 0.5444 0.156 Uiso 1 1 calc R U . . .
C16 C 0.5353(10) 0.6932(8) 0.6386(5) 0.105(3) Uani 1 1 d . . . . .
H16A H 0.5086 0.6118 0.6223 0.158 Uiso 1 1 calc R U . . .
H16B H 0.4767 0.7219 0.6705 0.158 Uiso 1 1 calc R U . . .
H16C H 0.6257 0.7338 0.6801 0.158 Uiso 1 1 calc R U . . .
C17 C 0.8107(9) 0.8556(7) 0.3420(6) 0.104(3) Uani 1 1 d . . . . .
H17A H 0.8236 0.8734 0.2891 0.156 Uiso 1 1 calc R U . . .
H17B H 0.8937 0.8599 0.3773 0.156 Uiso 1 1 calc R U . . .
H17C H 0.7814 0.9103 0.3828 0.156 Uiso 1 1 calc R U . . .
C18 C 0.5161(7) 0.7740(6) 0.4025(4) 0.0707(18) Uani 1 1 d . . . . .
H18A H 0.5554 0.8272 0.3762 0.085 Uiso 1 1 calc R U . . .
H18B H 0.4957 0.8172 0.4586 0.085 Uiso 1 1 calc R U . . .
C19 C 0.3868(7) 0.6785(7) 0.3291(4) 0.0718(19) Uani 1 1 d . . . . .
C20 C 0.2776(7) 0.7047(6) 0.3003(5) 0.0706(18) Uani 1 1 d . . . . .
C21 C 0.1595(8) 0.6217(7) 0.2353(5) 0.083(2) Uani 1 1 d . . . . .
H21 H 0.0882 0.6419 0.2181 0.100 Uiso 1 1 calc R U . . .
C22 C 0.1465(7) 0.5037(7) 0.1940(5) 0.077(2) Uani 1 1 d . . . . .
H22 H 0.0661 0.4463 0.1505 0.093 Uiso 1 1 calc R U . . .
C23 C 0.2550(7) 0.4751(6) 0.2193(5) 0.0689(18) Uani 1 1 d . . . . .
C24 C 0.3703(7) 0.5628(6) 0.2883(5) 0.0716(18) Uani 1 1 d . . . . .
H24 H 0.4406 0.5430 0.3082 0.086 Uiso 1 1 calc R U . . .
C25 C 0.2524(8) 0.3570(6) 0.1754(5) 0.0704(18) Uani 1 1 d . . . . .
C26 C 0.1482(9) 0.2592(8) 0.1570(5) 0.089(2) Uani 1 1 d . . . . .
H26 H 0.0700 0.2653 0.1698 0.107 Uiso 1 1 calc R U . . .
C27 C 0.1535(9) 0.1477(7) 0.1191(6) 0.089(2) Uani 1 1 d . . . . .
H27 H 0.0804 0.0816 0.1068 0.107 Uiso 1 1 calc R U . . .
C28 C 0.2705(8) 0.1403(7) 0.1011(5) 0.0776(19) Uani 1 1 d . . . . .
C29 C 0.3792(8) 0.2369(6) 0.1166(4) 0.0707(18) Uani 1 1 d . . . . .
C30 C 0.3668(8) 0.3431(6) 0.1523(4) 0.0723(19) Uani 1 1 d . . . . .
H30 H 0.4382 0.4088 0.1615 0.087 Uiso 1 1 calc R U . . .
C31 C 0.5087(7) 0.2266(6) 0.0981(5) 0.0739(19) Uani 1 1 d . . . . .
H31A H 0.5464 0.1984 0.1406 0.089 Uiso 1 1 calc R U . . .
H31B H 0.4882 0.1702 0.0332 0.089 Uiso 1 1 calc R U . . .
C32 C 0.1879(10) -0.0634(7) 0.0642(7) 0.106(3) Uani 1 1 d . . . . .
H32A H 0.1031 -0.0823 0.0198 0.127 Uiso 1 1 calc R U . . .
H32B H 0.1757 -0.0495 0.1266 0.127 Uiso 1 1 calc R U . . .
C33 C 0.2374(11) -0.1626(8) 0.0307(8) 0.138(4) Uani 1 1 d . . . . .
H33A H 0.2563 -0.1710 -0.0286 0.207 Uiso 1 1 calc R U . . .
H33B H 0.1696 -0.2334 0.0220 0.207 Uiso 1 1 calc R U . . .
H33C H 0.3175 -0.1454 0.0777 0.207 Uiso 1 1 calc R U . . .
C34 C 0.1982(9) 0.8582(8) 0.3084(7) 0.110(3) Uani 1 1 d . . . . .
H34A H 0.1163 0.8206 0.3204 0.131 Uiso 1 1 calc R U . . .
H34B H 0.1799 0.8358 0.2403 0.131 Uiso 1 1 calc R U . . .
C35 C 0.2439(11) 0.9845(8) 0.3596(8) 0.145(4) Uani 1 1 d . . . . .
H35A H 0.3262 1.0209 0.3488 0.217 Uiso 1 1 calc R U . . .
H35B H 0.2583 1.0056 0.4266 0.217 Uiso 1 1 calc R U . . .
H35C H 0.1771 1.0095 0.3369 0.217 Uiso 1 1 calc R U . . .
C36 C 0.5280(9) 0.3304(8) -0.1249(5) 0.106(3) Uani 1 1 d . . . . .
H36A H 0.4629 0.2675 -0.1818 0.160 Uiso 1 1 calc R U . . .
H36B H 0.6157 0.3451 -0.1331 0.160 Uiso 1 1 calc R U . . .
H36C H 0.5083 0.3987 -0.1127 0.160 Uiso 1 1 calc R U . . .
C37 C 0.8020(9) 0.3324(8) 0.2828(6) 0.106(3) Uani 1 1 d . . . . .
H37A H 0.7742 0.2600 0.2280 0.160 Uiso 1 1 calc R U . . .
H37B H 0.8106 0.3192 0.3394 0.160 Uiso 1 1 calc R U . . .
H37C H 0.8867 0.3844 0.2860 0.160 Uiso 1 1 calc R U . . .
C38 C 0.8909(14) 0.1470(8) 0.3752(9) 0.132(5) Uani 0.5 1 d G U P . .
H38 H 0.9569 0.1940 0.4334 0.158 Uiso 0.5 1 calc R U P . .
C39 C 0.9268(10) 0.1094(10) 0.2919(13) 0.132(5) Uani 0.5 1 d G U P . .
H39 H 1.0168 0.1313 0.2944 0.158 Uiso 0.5 1 calc R U P . .
C40 C 0.8283(16) 0.0392(10) 0.2049(10) 0.133(5) Uani 0.5 1 d G U P . .
H40 H 0.8523 0.0140 0.1492 0.159 Uiso 0.5 1 calc R U P . .
C41 C 0.6938(14) 0.0065(8) 0.2012(9) 0.140(5) Uani 0.5 1 d G U P . .
H41 H 0.6278 -0.0405 0.1430 0.168 Uiso 0.5 1 calc R U P . .
C42 C 0.6579(11) 0.0441(10) 0.2845(13) 0.130(5) Uani 0.5 1 d G U P . .
H42 H 0.5679 0.0223 0.2820 0.156 Uiso 0.5 1 calc R U P . .
C43 C 0.7564(17) 0.1144(10) 0.3715(10) 0.134(5) Uani 0.5 1 d DG U P . .
C44 C 0.736(3) 0.1630(18) 0.4640(13) 0.177(7) Uani 0.5 1 d D U P . .
H44A H 0.6746 0.1027 0.4737 0.266 Uiso 0.5 1 calc R U P . .
H44B H 0.7009 0.2213 0.4669 0.266 Uiso 0.5 1 calc R U P . .
H44C H 0.8206 0.1972 0.5129 0.266 Uiso 0.5 1 calc R U P . .
O1 O 0.8705(5) 0.6731(4) 0.1695(3) 0.0830(14) Uani 1 1 d . . . . .
O2 O 0.5237(5) 0.3003(5) -0.0461(3) 0.0910(15) Uani 1 1 d . . . . .
O3 O 0.7026(5) 0.3831(4) 0.2755(3) 0.0814(14) Uani 1 1 d . . . . .
O4 O 0.2878(6) 0.0358(4) 0.0680(4) 0.0941(16) Uani 1 1 d . . . . .
O5 O 0.3016(5) 0.8227(4) 0.3410(3) 0.0903(16) Uani 1 1 d . . . . .
O6 O 0.5281(5) 0.7114(5) 0.5538(3) 0.0851(15) Uani 1 1 d . . . . .
O7 O 0.8622(5) 0.5537(4) 0.4822(3) 0.0830(14) Uani 1 1 d . . . . .
O8 O 0.7118(5) 0.7414(4) 0.3075(3) 0.0786(14) 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
C1 O1 1.424(8) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 O1 1.380(8) . ?
C2 C7 1.393(8) . ?
C2 C3 1.388(9) . ?
C3 C4 1.382(9) . ?
C3 H3 0.9300 . ?
C4 O2 1.386(8) . ?
C4 C5 1.376(9) . ?
C5 C6 1.398(9) . ?
C5 C31 1.518(9) . ?
C6 C7 1.378(9) . ?
C6 O3 1.397(7) . ?
C7 C8 1.526(9) . ?
C8 C9 1.511(8) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.392(8) . ?
C9 C14 1.399(9) . ?
C10 C11 1.382(9) . ?
C10 O8 1.398(7) . ?
C11 C12 1.388(8) . ?
C11 C18 1.524(8) . ?
C12 O6 1.365(7) . ?
C12 C13 1.387(8) . ?
C13 C14 1.366(9) . ?
C13 H13 0.9300 . ?
C14 O7 1.388(7) . ?
C15 O7 1.438(8) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 O6 1.429(8) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 O8 1.426(9) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.524(9) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.396(8) . ?
C19 C24 1.388(9) . ?
C20 C21 1.367(9) . ?
C20 O5 1.395(8) . ?
C21 C22 1.427(10) . ?
C21 H21 0.9300 . ?
C22 C23 1.395(8) . ?
C22 H22 0.9300 . ?
C23 C24 1.387(9) . ?
C23 C25 1.470(9) . ?
C24 H24 0.9300 . ?
C25 C26 1.353(10) . ?
C25 C30 1.403(9) . ?
C26 C27 1.417(10) . ?
C26 H26 0.9300 . ?
C27 C28 1.379(10) . ?
C27 H27 0.9300 . ?
C28 O4 1.389(8) . ?
C28 C29 1.381(10) . ?
C29 C30 1.387(9) . ?
C29 C31 1.526(9) . ?
C30 H30 0.9300 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 O4 1.418(9) . ?
C32 C33 1.534(11) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 O5 1.441(8) . ?
C34 C35 1.466(11) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 O2 1.433(8) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 O3 1.453(8) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 C39 1.3900 . ?
C38 C43 1.3900 . ?
C38 H38 0.9300 . ?
C39 C40 1.3900 . ?
C39 H39 0.9300 . ?
C40 C41 1.3900 . ?
C40 H40 0.9300 . ?
C41 C42 1.3900 . ?
C41 H41 0.9300 . ?
C42 C43 1.3900 . ?
C42 H42 0.9300 . ?
C43 C44 1.449(10) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 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
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C7 116.0(6) . . ?
O1 C2 C3 121.6(6) . . ?
C7 C2 C3 122.4(7) . . ?
C4 C3 C2 117.8(6) . . ?
C4 C3 H3 121.1 . . ?
C2 C3 H3 121.1 . . ?
C3 C4 O2 122.1(6) . . ?
C3 C4 C5 123.4(6) . . ?
O2 C4 C5 114.6(7) . . ?
C6 C5 C4 115.6(6) . . ?
C6 C5 C31 121.3(6) . . ?
C4 C5 C31 122.7(6) . . ?
C7 C6 C5 124.7(6) . . ?
C7 C6 O3 118.3(6) . . ?
C5 C6 O3 117.0(6) . . ?
C6 C7 C2 116.0(6) . . ?
C6 C7 C8 120.8(5) . . ?
C2 C7 C8 123.0(6) . . ?
C9 C8 C7 113.5(5) . . ?
C9 C8 H8A 108.9 . . ?
C7 C8 H8A 108.9 . . ?
C9 C8 H8B 108.9 . . ?
C7 C8 H8B 108.9 . . ?
H8A C8 H8B 107.7 . . ?
C10 C9 C14 115.2(6) . . ?
C10 C9 C8 120.6(5) . . ?
C14 C9 C8 124.2(6) . . ?
C9 C10 C11 125.0(6) . . ?
C9 C10 O8 116.9(6) . . ?
C11 C10 O8 118.1(5) . . ?
C12 C11 C10 116.5(5) . . ?
C12 C11 C18 121.4(6) . . ?
C10 C11 C18 121.7(5) . . ?
O6 C12 C13 123.0(6) . . ?
O6 C12 C11 115.7(5) . . ?
C13 C12 C11 121.3(6) . . ?
C14 C13 C12 119.6(6) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C13 C14 O7 122.3(6) . . ?
C13 C14 C9 122.3(6) . . ?
O7 C14 C9 115.4(6) . . ?
O7 C15 H15A 109.5 . . ?
O7 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
O7 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O6 C16 H16A 109.5 . . ?
O6 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
O6 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O8 C17 H17A 109.5 . . ?
O8 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
O8 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C11 C18 C19 112.1(5) . . ?
C11 C18 H18A 109.2 . . ?
C19 C18 H18A 109.2 . . ?
C11 C18 H18B 109.2 . . ?
C19 C18 H18B 109.2 . . ?
H18A C18 H18B 107.9 . . ?
C20 C19 C24 116.7(7) . . ?
C20 C19 C18 120.5(6) . . ?
C24 C19 C18 122.8(6) . . ?
C21 C20 O5 123.4(6) . . ?
C21 C20 C19 122.4(7) . . ?
O5 C20 C19 114.2(6) . . ?
C20 C21 C22 119.4(7) . . ?
C20 C21 H21 120.3 . . ?
C22 C21 H21 120.3 . . ?
C23 C22 C21 119.6(7) . . ?
C23 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
C24 C23 C22 118.0(6) . . ?
C24 C23 C25 119.2(6) . . ?
C22 C23 C25 122.8(7) . . ?
C23 C24 C19 123.8(6) . . ?
C23 C24 H24 118.1 . . ?
C19 C24 H24 118.1 . . ?
C26 C25 C30 116.6(7) . . ?
C26 C25 C23 124.9(7) . . ?
C30 C25 C23 118.5(7) . . ?
C25 C26 C27 122.6(7) . . ?
C25 C26 H26 118.7 . . ?
C27 C26 H26 118.7 . . ?
C28 C27 C26 117.9(8) . . ?
C28 C27 H27 121.0 . . ?
C26 C27 H27 121.0 . . ?
O4 C28 C29 115.6(7) . . ?
O4 C28 C27 122.3(7) . . ?
C29 C28 C27 122.0(7) . . ?
C28 C29 C30 117.2(7) . . ?
C28 C29 C31 121.0(6) . . ?
C30 C29 C31 121.8(7) . . ?
C25 C30 C29 123.6(7) . . ?
C25 C30 H30 118.2 . . ?
C29 C30 H30 118.2 . . ?
C5 C31 C29 112.7(6) . . ?
C5 C31 H31A 109.1 . . ?
C29 C31 H31A 109.1 . . ?
C5 C31 H31B 109.1 . . ?
C29 C31 H31B 109.1 . . ?
H31A C31 H31B 107.8 . . ?
O4 C32 C33 106.4(7) . . ?
O4 C32 H32A 110.4 . . ?
C33 C32 H32A 110.4 . . ?
O4 C32 H32B 110.4 . . ?
C33 C32 H32B 110.4 . . ?
H32A C32 H32B 108.6 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O5 C34 C35 108.7(7) . . ?
O5 C34 H34A 110.0 . . ?
C35 C34 H34A 110.0 . . ?
O5 C34 H34B 110.0 . . ?
C35 C34 H34B 110.0 . . ?
H34A C34 H34B 108.3 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O2 C36 H36A 109.5 . . ?
O2 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
O2 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O3 C37 H37A 109.5 . . ?
O3 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
O3 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 C43 120.0 . . ?
C39 C38 H38 120.0 . . ?
C43 C38 H38 120.0 . . ?
C38 C39 C40 120.0 . . ?
C38 C39 H39 120.0 . . ?
C40 C39 H39 120.0 . . ?
C39 C40 C41 120.0 . . ?
C39 C40 H40 120.0 . . ?
C41 C40 H40 120.0 . . ?
C40 C41 C42 120.0 . . ?
C40 C41 H41 120.0 . . ?
C42 C41 H41 120.0 . . ?
C43 C42 C41 120.0 . . ?
C43 C42 H42 120.0 . . ?
C41 C42 H42 120.0 . . ?
C42 C43 C38 120.0 . . ?
C42 C43 C44 127.0(17) . . ?
C38 C43 C44 113.0(17) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C2 O1 C1 117.8(6) . . ?
C4 O2 C36 117.7(6) . . ?
C6 O3 C37 111.1(5) . . ?
C28 O4 C32 118.2(6) . . ?
C20 O5 C34 117.6(6) . . ?
C12 O6 C16 118.8(5) . . ?
C14 O7 C15 116.7(5) . . ?
C10 O8 C17 111.8(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
O1 C2 C3 C4 -178.6(6) . . . . ?
C7 C2 C3 C4 2.1(10) . . . . ?
C2 C3 C4 O2 177.6(6) . . . . ?
C2 C3 C4 C5 -3.2(11) . . . . ?
C3 C4 C5 C6 1.2(10) . . . . ?
O2 C4 C5 C6 -179.6(6) . . . . ?
C3 C4 C5 C31 174.4(6) . . . . ?
O2 C4 C5 C31 -6.5(9) . . . . ?
C4 C5 C6 C7 2.2(10) . . . . ?
C31 C5 C6 C7 -171.1(6) . . . . ?
C4 C5 C6 O3 -179.6(6) . . . . ?
C31 C5 C6 O3 7.1(9) . . . . ?
C5 C6 C7 C2 -3.1(10) . . . . ?
O3 C6 C7 C2 178.6(6) . . . . ?
C5 C6 C7 C8 173.0(6) . . . . ?
O3 C6 C7 C8 -5.2(9) . . . . ?
O1 C2 C7 C6 -178.4(6) . . . . ?
C3 C2 C7 C6 0.9(10) . . . . ?
O1 C2 C7 C8 5.5(9) . . . . ?
C3 C2 C7 C8 -175.2(6) . . . . ?
C6 C7 C8 C9 -62.8(8) . . . . ?
C2 C7 C8 C9 113.0(7) . . . . ?
C7 C8 C9 C10 -65.4(8) . . . . ?
C7 C8 C9 C14 112.8(7) . . . . ?
C14 C9 C10 C11 -3.6(10) . . . . ?
C8 C9 C10 C11 174.8(6) . . . . ?
C14 C9 C10 O8 178.1(6) . . . . ?
C8 C9 C10 O8 -3.4(10) . . . . ?
C9 C10 C11 C12 2.9(10) . . . . ?
O8 C10 C11 C12 -178.9(6) . . . . ?
C9 C10 C11 C18 -169.5(6) . . . . ?
O8 C10 C11 C18 8.7(10) . . . . ?
C10 C11 C12 O6 -179.9(6) . . . . ?
C18 C11 C12 O6 -7.5(9) . . . . ?
C10 C11 C12 C13 0.5(10) . . . . ?
C18 C11 C12 C13 173.0(6) . . . . ?
O6 C12 C13 C14 177.5(6) . . . . ?
C11 C12 C13 C14 -3.0(11) . . . . ?
C12 C13 C14 O7 -178.9(6) . . . . ?
C12 C13 C14 C9 2.2(11) . . . . ?
C10 C9 C14 C13 0.9(10) . . . . ?
C8 C9 C14 C13 -177.4(7) . . . . ?
C10 C9 C14 O7 -178.0(6) . . . . ?
C8 C9 C14 O7 3.7(10) . . . . ?
C12 C11 C18 C19 -86.1(8) . . . . ?
C10 C11 C18 C19 86.0(8) . . . . ?
C11 C18 C19 C20 174.3(6) . . . . ?
C11 C18 C19 C24 -5.3(9) . . . . ?
C24 C19 C20 C21 0.1(10) . . . . ?
C18 C19 C20 C21 -179.5(7) . . . . ?
C24 C19 C20 O5 -177.8(6) . . . . ?
C18 C19 C20 O5 2.6(9) . . . . ?
O5 C20 C21 C22 177.0(6) . . . . ?
C19 C20 C21 C22 -0.7(11) . . . . ?
C20 C21 C22 C23 -1.1(11) . . . . ?
C21 C22 C23 C24 3.4(10) . . . . ?
C21 C22 C23 C25 -175.9(7) . . . . ?
C22 C23 C24 C19 -4.1(10) . . . . ?
C25 C23 C24 C19 175.1(6) . . . . ?
C20 C19 C24 C23 2.4(10) . . . . ?
C18 C19 C24 C23 -178.0(6) . . . . ?
C24 C23 C25 C26 137.8(7) . . . . ?
C22 C23 C25 C26 -43.0(10) . . . . ?
C24 C23 C25 C30 -40.5(9) . . . . ?
C22 C23 C25 C30 138.7(7) . . . . ?
C30 C25 C26 C27 1.8(11) . . . . ?
C23 C25 C26 C27 -176.5(7) . . . . ?
C25 C26 C27 C28 0.4(11) . . . . ?
C26 C27 C28 O4 177.1(6) . . . . ?
C26 C27 C28 C29 -1.6(11) . . . . ?
O4 C28 C29 C30 -178.2(6) . . . . ?
C27 C28 C29 C30 0.6(10) . . . . ?
O4 C28 C29 C31 -0.1(9) . . . . ?
C27 C28 C29 C31 178.7(6) . . . . ?
C26 C25 C30 C29 -2.9(10) . . . . ?
C23 C25 C30 C29 175.5(6) . . . . ?
C28 C29 C30 C25 1.8(9) . . . . ?
C31 C29 C30 C25 -176.3(6) . . . . ?
C6 C5 C31 C29 87.0(7) . . . . ?
C4 C5 C31 C29 -85.8(8) . . . . ?
C28 C29 C31 C5 175.8(6) . . . . ?
C30 C29 C31 C5 -6.2(9) . . . . ?
C43 C38 C39 C40 0.0 . . . . ?
C38 C39 C40 C41 0.0 . . . . ?
C39 C40 C41 C42 0.0 . . . . ?
C40 C41 C42 C43 0.0 . . . . ?
C41 C42 C43 C38 0.0 . . . . ?
C41 C42 C43 C44 178.5(13) . . . . ?
C39 C38 C43 C42 0.0 . . . . ?
C39 C38 C43 C44 -178.7(11) . . . . ?
C7 C2 O1 C1 -169.6(7) . . . . ?
C3 C2 O1 C1 11.2(10) . . . . ?
C3 C4 O2 C36 4.4(10) . . . . ?
C5 C4 O2 C36 -174.8(6) . . . . ?
C7 C6 O3 C37 -89.0(7) . . . . ?
C5 C6 O3 C37 92.6(7) . . . . ?
C29 C28 O4 C32 170.8(7) . . . . ?
C27 C28 O4 C32 -8.0(10) . . . . ?
C33 C32 O4 C28 -176.9(7) . . . . ?
C21 C20 O5 C34 -3.4(10) . . . . ?
C19 C20 O5 C34 174.4(7) . . . . ?
C35 C34 O5 C20 -179.7(8) . . . . ?
C13 C12 O6 C16 9.5(10) . . . . ?
C11 C12 O6 C16 -170.0(7) . . . . ?
C13 C14 O7 C15 12.7(10) . . . . ?
C9 C14 O7 C15 -168.4(7) . . . . ?
C9 C10 O8 C17 -91.2(7) . . . . ?
C11 C10 O8 C17 90.5(8) . . . . ?

_refine_diff_density_max         0.529
_refine_diff_density_min         -0.340
_refine_diff_density_rms         0.081



