# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# 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_Th-BCTPE-1_sq
_database_code_depnum_ccdc_archive 'CCDC 2213561'
loop_
_audit_author_name
_audit_author_address
'Zi-Jian Li'
;Shanghai Institute of Applied Physics, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2022-10-17 deposited with the CCDC.	2022-12-30 downloaded from the CCDC.
;
_audit_creation_date             2021-11-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C168 H108 O38 Th6)'
_chemical_formula_sum            'C336 H216 O76 Th12'
_chemical_formula_weight         8253.55
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Th Th -7.2400 8.8979 '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      cubic
_space_group_IT_number           225
_space_group_name_H-M_alt        'F m -3 m'
_space_group_name_Hall           '-F 4 2 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y, x, -z'
'-y, -x, -z'
'y, -x, z'
'-y, x, z'
'x, z, -y'
'-x, z, y'
'-x, -z, -y'
'x, -z, y'
'z, y, -x'
'z, -y, x'
'-z, y, x'
'-z, -y, -x'
'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'
'z, 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'
'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, x+1/2, -z+1/2'
'-y, -x+1/2, -z+1/2'
'y, -x+1/2, z+1/2'
'-y, x+1/2, z+1/2'
'x, z+1/2, -y+1/2'
'-x, z+1/2, y+1/2'
'-x, -z+1/2, -y+1/2'
'x, -z+1/2, y+1/2'
'z, y+1/2, -x+1/2'
'z, -y+1/2, x+1/2'
'-z, y+1/2, x+1/2'
'-z, -y+1/2, -x+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'
'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, -y+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, x+1/2'
'y+1/2, x, -z+1/2'
'-y+1/2, -x, -z+1/2'
'y+1/2, -x, z+1/2'
'-y+1/2, x, z+1/2'
'x+1/2, z, -y+1/2'
'-x+1/2, z, y+1/2'
'-x+1/2, -z, -y+1/2'
'x+1/2, -z, y+1/2'
'z+1/2, y, -x+1/2'
'z+1/2, -y, x+1/2'
'-z+1/2, y, x+1/2'
'-z+1/2, -y, -x+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'
'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'
'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'
'y+1/2, x+1/2, -z'
'-y+1/2, -x+1/2, -z'
'y+1/2, -x+1/2, z'
'-y+1/2, x+1/2, z'
'x+1/2, z+1/2, -y'
'-x+1/2, z+1/2, y'
'-x+1/2, -z+1/2, -y'
'x+1/2, -z+1/2, y'
'z+1/2, y+1/2, -x'
'z+1/2, -y+1/2, x'
'-z+1/2, y+1/2, x'
'-z+1/2, -y+1/2, -x'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-y, -x, z'
'y, x, z'
'-y, x, -z'
'y, -x, -z'
'-x, -z, y'
'x, -z, -y'
'x, z, y'
'-x, z, -y'
'-z, -y, x'
'-z, y, -x'
'z, -y, -x'
'z, y, x'
'-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'
'-z, -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'
'-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, -x+1/2, z+1/2'
'y, x+1/2, z+1/2'
'-y, x+1/2, -z+1/2'
'y, -x+1/2, -z+1/2'
'-x, -z+1/2, y+1/2'
'x, -z+1/2, -y+1/2'
'x, z+1/2, y+1/2'
'-x, z+1/2, -y+1/2'
'-z, -y+1/2, x+1/2'
'-z, y+1/2, -x+1/2'
'z, -y+1/2, -x+1/2'
'z, y+1/2, x+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'
'-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, y+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, -x+1/2'
'-y+1/2, -x, z+1/2'
'y+1/2, x, z+1/2'
'-y+1/2, x, -z+1/2'
'y+1/2, -x, -z+1/2'
'-x+1/2, -z, y+1/2'
'x+1/2, -z, -y+1/2'
'x+1/2, z, y+1/2'
'-x+1/2, z, -y+1/2'
'-z+1/2, -y, x+1/2'
'-z+1/2, y, -x+1/2'
'z+1/2, -y, -x+1/2'
'z+1/2, y, x+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'
'-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'
'-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'
'-y+1/2, -x+1/2, z'
'y+1/2, x+1/2, z'
'-y+1/2, x+1/2, -z'
'y+1/2, -x+1/2, -z'
'-x+1/2, -z+1/2, y'
'x+1/2, -z+1/2, -y'
'x+1/2, z+1/2, y'
'-x+1/2, z+1/2, -y'
'-z+1/2, -y+1/2, x'
'-z+1/2, y+1/2, -x'
'z+1/2, -y+1/2, -x'
'z+1/2, y+1/2, x'

_cell_length_a                   31.000(5)
_cell_length_b                   31.000(5)
_cell_length_c                   31.000(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     29790(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8801
_cell_measurement_temperature    120
_cell_measurement_theta_max      28.567
_cell_measurement_theta_min      2.179
_shelx_estimated_absorpt_T_max   0.713
_shelx_estimated_absorpt_T_min   0.643
_exptl_absorpt_coefficient_mu    3.024
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.3846
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1266 before and 0.0915 after correction. The Ratio of minimum to maximum transmission is 0.5154. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.920
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       octahedral
_exptl_crystal_F_000             7840
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1256
_diffrn_reflns_av_unetI/netI     0.0719
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            33375
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.479
_diffrn_reflns_theta_min         2.179
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker D8-Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1555
_reflns_number_total             2414
_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       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.587
_refine_diff_density_min         -2.097
_refine_diff_density_rms         0.154
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         2414
_refine_ls_number_restraints     509
_refine_ls_R_factor_all          0.1373
_refine_ls_R_factor_gt           0.0944
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1293P)²+653.7192P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2532
_refine_ls_wR_factor_ref         0.2845
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C5-C17 = C10-C23
 2.3 with sigma of 0.02
 C1-C2 = C5-C8 = C9-C10 = C13-C16 = C8-C17 = C9-C23
 1.5 with sigma of 0.02
 C8-C9
 1.34 with sigma of 0.01
 O1-C1
 1.25 with sigma of 0.02
 C8-C18 \\sim C8-C22 \\sim C9-C24 \\sim C9-C28
 with sigma of 0.02
 C16-C12 \\sim C16-C14 \\sim C1-C3 \\sim C1-C7
 with sigma of 0.02
 C8-C4 \\sim C8-C6 \\sim C9-C11 \\sim C9-C15
 with sigma of 0.02
 C9-C5 \\sim C8-C10
 with sigma of 0.01
3. Restrained planarity
 C5, C8, C9, C10, C17, C23
 with sigma of 0.1
 C9, C23, C24, C25, C26, C27, C28
 with sigma of 0.1
 C8, C17, C18, C19, C20, C21, C22
 with sigma of 0.1
 C1, C2, C3, C4, C5, C6, C7, C8
 with sigma of 0.1
 C9, C10, C11, C12, C13, C14, C15, C16
 with sigma of 0.1
 C5, C8, C9, C10, C17
 with sigma of 0.1
4. Rigid bond restraints
 C1, C2, C3, C4, C5, C6, C7, C8, C9, C10, C11, C12, C13, C14, C15, C16, C17,
 C18, C19, C20, C21, C22, C23, C24, C25, C26, C27, C28
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9
\\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17
\\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25
\\sim C26 \\sim C27 \\sim C28 \\sim O1 \\sim O2 \\sim O3: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02
All non-hydrogen atoms restrained to be isotropic: with sigma of 0.05 and sigma
for terminal atoms of 0.1
6. Others
 Fixed Sof: C1(0.125) C2(0.125) C3(0.125) H3(0.125) C4(0.125) H4(0.125)
 C5(0.125) C6(0.125) H6(0.125) C7(0.125) H7(0.125) C8(0.125) C9(0.125)
 C10(0.125) C11(0.125) H11(0.125) C12(0.125) H12(0.125) C13(0.125) C14(0.125)
 H14(0.125) C15(0.125) H15(0.125) C16(0.125) C17(0.125) C18(0.125) H18(0.125)
 C19(0.125) H19(0.125) C20(0.125) H20(0.125) C21(0.125) H21(0.125) C22(0.125)
 H22(0.125) C23(0.125) C24(0.125) H24(0.125) C25(0.125) H25(0.125) C26(0.125)
 H26(0.125) C27(0.125) H27(0.125) C28(0.125) H28(0.125)
7.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C11(H11), C12(H12), C14(H14), C15(H15),
 C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C24(H24), C25(H25), C26(H26),
  C27(H27), C28(H28)
7.b Fitted hexagon refined as free rotating group:
 C2(C3,C4,C5,C6,C7), C10(C11,C12,C13,C14,C15), C17(C18,C19,C20,C21,C22),
 C23(C24,C25,C26,C27,C28)
;
_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
C1 C 0.504(4) 0.6126(12) 0.6088(9) 0.141(7) Uani 0.125 1 d D U . A -1
C2 C 0.502(3) 0.6521(11) 0.6357(9) 0.137(7) Uani 0.125 1 d D U . A -1
C3 C 0.510(3) 0.6925(12) 0.6179(9) 0.136(8) Uani 0.125 1 d DG U . A -1
H3 H 0.5175 0.6949 0.5882 0.164 Uiso 0.125 1 calc R . . A -1
C4 C 0.508(3) 0.7292(11) 0.6435(11) 0.137(8) Uani 0.125 1 d DG U . A -1
H4 H 0.5130 0.7568 0.6313 0.164 Uiso 0.125 1 calc R . . A -1
C5 C 0.4968(17) 0.7256(10) 0.6869(11) 0.140(7) Uani 0.125 1 d DG U . A -1
C6 C 0.489(2) 0.6853(11) 0.7047(12) 0.138(8) Uani 0.125 1 d DG U . A -1
H6 H 0.4814 0.6828 0.7343 0.166 Uiso 0.125 1 calc R . . A -1
C7 C 0.491(3) 0.6485(10) 0.6791(11) 0.138(8) Uani 0.125 1 d DG U . A -1
H7 H 0.4859 0.6209 0.6913 0.166 Uiso 0.125 1 calc R . . A -1
C8 C 0.4957(13) 0.7623(11) 0.7147(10) 0.141(7) Uani 0.125 1 d D U . A -1
C9 C 0.4758(13) 0.7754(14) 0.7501(12) 0.140(7) Uani 0.125 1 d D U . A -1
C10 C 0.4794(13) 0.8068(12) 0.7832(12) 0.136(8) Uani 0.125 1 d D U . A -1
C11 C 0.465(2) 0.8488(14) 0.7766(17) 0.134(9) Uani 0.125 1 d DG U . A -1
H11 H 0.4527 0.8567 0.7497 0.161 Uiso 0.125 1 calc R . . A -1
C12 C 0.469(2) 0.8793(13) 0.809(2) 0.132(9) Uani 0.125 1 d DG U . A -1
H12 H 0.4593 0.9080 0.8047 0.159 Uiso 0.125 1 calc R . . A -1
C13 C 0.487(2) 0.8678(14) 0.8486(16) 0.130(10) Uani 0.125 1 d DG U . A -1
C14 C 0.502(3) 0.8258(16) 0.8552(14) 0.133(9) Uani 0.125 1 d DG U . A -1
H14 H 0.5140 0.8179 0.8821 0.159 Uiso 0.125 1 calc R . . A -1
C15 C 0.498(3) 0.7953(13) 0.8225(13) 0.134(9) Uani 0.125 1 d DG U . A -1
H15 H 0.5074 0.7666 0.8271 0.161 Uiso 0.125 1 calc R . . A -1
C16 C 0.493(3) 0.9005(19) 0.883(2) 0.126(13) Uani 0.125 1 d D U . A -1
C17 C 0.5203(12) 0.7969(10) 0.6933(11) 0.148(8) Uani 0.125 1 d D U . A -1
C18 C 0.5067(18) 0.8124(14) 0.6535(13) 0.152(9) Uani 0.125 1 d DG U . A -1
H18 H 0.4819 0.8004 0.6401 0.183 Uiso 0.125 1 calc R . . A -1
C19 C 0.529(2) 0.8454(15) 0.6333(16) 0.153(10) Uani 0.125 1 d G U . A -1
H19 H 0.5200 0.8560 0.6061 0.184 Uiso 0.125 1 calc R . . A -1
C20 C 0.566(2) 0.8629(15) 0.653(2) 0.154(10) Uani 0.125 1 d G U . A -1
H20 H 0.5811 0.8855 0.6392 0.184 Uiso 0.125 1 calc R . . A -1
C21 C 0.5793(19) 0.847(2) 0.693(2) 0.153(10) Uani 0.125 1 d G U . A -1
H21 H 0.6041 0.8594 0.7062 0.183 Uiso 0.125 1 calc R . . A -1
C22 C 0.5566(16) 0.8144(18) 0.7130(18) 0.151(9) Uani 0.125 1 d DG U . A -1
H22 H 0.5659 0.8038 0.7402 0.182 Uiso 0.125 1 calc R . . A -1
C23 C 0.4357(13) 0.7512(12) 0.7561(11) 0.142(8) Uani 0.125 1 d D U . A -1
C24 C 0.4354(17) 0.7133(15) 0.780(2) 0.144(9) Uani 0.125 1 d DG U . A -1
H24 H 0.4613 0.7032 0.7930 0.172 Uiso 0.125 1 calc R . . A -1
C25 C 0.397(2) 0.6904(17) 0.785(2) 0.145(10) Uani 0.125 1 d G U . A -1
H25 H 0.3970 0.6645 0.8017 0.174 Uiso 0.125 1 calc R . . A -1
C26 C 0.3594(17) 0.7052(19) 0.766(2) 0.145(10) Uani 0.125 1 d G U . A -1
H26 H 0.3333 0.6895 0.7699 0.174 Uiso 0.125 1 calc R . . A -1
C27 C 0.3597(14) 0.743(2) 0.742(2) 0.146(9) Uani 0.125 1 d G U . A -1
H27 H 0.3338 0.7533 0.7295 0.175 Uiso 0.125 1 calc R . . A -1
C28 C 0.3978(14) 0.7661(17) 0.7372(17) 0.145(9) Uani 0.125 1 d DG U . A -1
H28 H 0.3980 0.7920 0.7208 0.174 Uiso 0.125 1 calc R . . A -1
O1 O 0.5000 0.6240(4) 0.5709(5) 0.146(5) Uani 1 2 d DS TU P . .
O2 O 0.4568(4) 0.5432(4) 0.4568(4) 0.086(5) Uani 1 6 d S TU P . .
O3 O 0.5000 0.6754(13) 0.5000 0.30(3) Uani 1 8 d S TU P . .
Th1 Th 0.5000 0.59045(2) 0.5000 0.0768(5) Uani 1 8 d S T 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
C1 C2 1.484(15) . ?
C1 O1 1.23(2) . ?
C2 C3 1.3900 . ?
C2 C7 1.3900 . ?
C3 H3 0.9500 . ?
C3 C4 1.3900 . ?
C4 H4 0.9500 . ?
C4 C5 1.3900 . ?
C5 C6 1.3900 . ?
C5 C8 1.428(13) . ?
C6 H6 0.9500 . ?
C6 C7 1.3900 . ?
C7 H7 0.9500 . ?
C8 C9 1.323(10) . ?
C8 C17 1.474(15) . ?
C9 C10 1.420(13) . ?
C9 C23 1.464(15) . ?
C10 C11 1.3900 . ?
C10 C15 1.3900 . ?
C11 H11 0.9500 . ?
C11 C12 1.3900 . ?
C12 H12 0.9500 . ?
C12 C13 1.3900 . ?
C13 C14 1.3900 . ?
C13 C16 1.486(16) . ?
C14 H14 0.9500 . ?
C14 C15 1.3900 . ?
C15 H15 0.9500 . ?
C17 C18 1.3900 . ?
C17 C22 1.3900 . ?
C18 H18 0.9500 . ?
C18 C19 1.3900 . ?
C19 H19 0.9500 . ?
C19 C20 1.3900 . ?
C20 H20 0.9500 . ?
C20 C21 1.3900 . ?
C21 H21 0.9500 . ?
C21 C22 1.3900 . ?
C22 H22 0.9500 . ?
C23 C24 1.3900 . ?
C23 C28 1.3900 . ?
C24 H24 0.9500 . ?
C24 C25 1.3900 . ?
C25 H25 0.9500 . ?
C25 C26 1.3900 . ?
C26 H26 0.9500 . ?
C26 C27 1.3900 . ?
C27 H27 0.9500 . ?
C27 C28 1.3900 . ?
C28 H28 0.9500 . ?
O1 Th1 2.433(13) . ?
O2 Th1 2.394(6) 101_666 ?
O2 Th1 2.394(6) . ?
O2 Th1 2.394(6) 105_666 ?
O3 Th1 2.63(4) . ?
Th1 O1 2.433(13) 21_556 ?
Th1 O1 2.433(13) 118_656 ?
Th1 O1 2.433(13) 98_556 ?
Th1 O2 2.394(6) 98_556 ?
Th1 O2 2.394(6) 100_655 ?
Th1 O2 2.394(6) 3_656 ?
Th1 Th1 3.9655(12) 105_666 ?
Th1 Th1 3.9655(12) 101_666 ?
Th1 Th1 3.9655(11) 5 ?

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 C2 107(2) . . ?
C3 C2 C1 120.7(8) . . ?
C3 C2 C7 120.0 . . ?
C7 C2 C1 119.3(8) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 C6 120.0 . . ?
C4 C5 C8 121.8(8) . . ?
C6 C5 C8 118.1(8) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 C5 120.0 . . ?
C7 C6 H6 120.0 . . ?
C2 C7 H7 120.0 . . ?
C6 C7 C2 120.0 . . ?
C6 C7 H7 120.0 . . ?
C5 C8 C17 107.2(11) . . ?
C9 C8 C5 139(2) . . ?
C9 C8 C17 113(3) . . ?
C8 C9 C10 141(2) . . ?
C8 C9 C23 110(2) . . ?
C10 C9 C23 109.1(11) . . ?
C11 C10 C9 120.7(8) . . ?
C11 C10 C15 120.0 . . ?
C15 C10 C9 119.3(8) . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.0 . . ?
C13 C12 H12 120.0 . . ?
C12 C13 C14 120.0 . . ?
C12 C13 C16 120.1(8) . . ?
C14 C13 C16 119.9(8) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 120.0 . . ?
C15 C14 H14 120.0 . . ?
C10 C15 H15 120.0 . . ?
C14 C15 C10 120.0 . . ?
C14 C15 H15 120.0 . . ?
C18 C17 C8 119.5(8) . . ?
C18 C17 C22 120.0 . . ?
C22 C17 C8 120.5(8) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 120.0 . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 120.0 . . ?
C18 C19 C20 120.0 . . ?
C20 C19 H19 120.0 . . ?
C19 C20 H20 120.0 . . ?
C19 C20 C21 120.0 . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 120.0 . . ?
C22 C21 H21 120.0 . . ?
C17 C22 H22 120.0 . . ?
C21 C22 C17 120.0 . . ?
C21 C22 H22 120.0 . . ?
C24 C23 C9 120.5(8) . . ?
C24 C23 C28 120.0 . . ?
C28 C23 C9 119.5(8) . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 120.0 . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 120.0 . . ?
C26 C25 C24 120.0 . . ?
C26 C25 H25 120.0 . . ?
C25 C26 H26 120.0 . . ?
C25 C26 C27 120.0 . . ?
C27 C26 H26 120.0 . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 120.0 . . ?
C28 C27 H27 120.0 . . ?
C23 C28 H28 120.0 . . ?
C27 C28 C23 120.0 . . ?
C27 C28 H28 120.0 . . ?
C1 O1 Th1 137.5(18) . . ?
Th1 O2 Th1 111.8(4) . 101_666 ?
Th1 O2 Th1 111.8(4) . 105_666 ?
Th1 O2 Th1 111.8(4) 105_666 101_666 ?
O1 Th1 O1 79.5(3) 118_656 98_556 ?
O1 Th1 O1 79.5(3) 21_556 98_556 ?
O1 Th1 O1 129.3(8) 21_556 118_656 ?
O1 Th1 O1 129.3(8) . 98_556 ?
O1 Th1 O1 79.5(3) . 118_656 ?
O1 Th1 O1 79.5(3) . 21_556 ?
O1 Th1 O3 64.7(4) 118_656 . ?
O1 Th1 O3 64.7(4) 98_556 . ?
O1 Th1 O3 64.7(4) 21_556 . ?
O1 Th1 O3 64.7(4) . . ?
O1 Th1 Th1 70.3(4) . 5 ?
O1 Th1 Th1 107.6(3) . 105_666 ?
O1 Th1 Th1 107.6(3) 21_556 5 ?
O1 Th1 Th1 70.3(4) 118_656 105_666 ?
O1 Th1 Th1 107.6(3) 118_656 5 ?
O1 Th1 Th1 160.3(4) . 101_666 ?
O1 Th1 Th1 70.3(4) 98_556 101_666 ?
O1 Th1 Th1 107.6(3) 21_556 101_666 ?
O1 Th1 Th1 160.3(4) 21_556 105_666 ?
O1 Th1 Th1 107.6(3) 118_656 101_666 ?
O1 Th1 Th1 160.3(4) 98_556 5 ?
O1 Th1 Th1 107.6(3) 98_556 105_666 ?
O2 Th1 O1 75.9(5) 3_656 . ?
O2 Th1 O1 75.9(5) 98_556 118_656 ?
O2 Th1 O1 140.1(2) 100_655 . ?
O2 Th1 O1 75.9(5) 100_655 98_556 ?
O2 Th1 O1 75.9(5) 98_556 . ?
O2 Th1 O1 75.9(5) 3_656 21_556 ?
O2 Th1 O1 140.1(2) . . ?
O2 Th1 O1 75.9(5) . 118_656 ?
O2 Th1 O1 75.9(5) 100_655 21_556 ?
O2 Th1 O1 140.1(2) 98_556 98_556 ?
O2 Th1 O1 140.1(2) 98_556 21_556 ?
O2 Th1 O1 140.1(2) 100_655 118_656 ?
O2 Th1 O1 140.1(2) . 21_556 ?
O2 Th1 O1 140.1(2) 3_656 118_656 ?
O2 Th1 O1 140.1(2) 3_656 98_556 ?
O2 Th1 O1 75.9(5) . 98_556 ?
O2 Th1 O2 104.5(9) 100_655 98_556 ?
O2 Th1 O2 68.0(5) . 100_655 ?
O2 Th1 O2 68.0(5) 3_656 98_556 ?
O2 Th1 O2 68.0(5) . 98_556 ?
O2 Th1 O2 68.0(5) 100_655 3_656 ?
O2 Th1 O2 104.5(9) . 3_656 ?
O2 Th1 O3 127.7(5) 98_556 . ?
O2 Th1 O3 127.7(5) . . ?
O2 Th1 O3 127.7(5) 3_656 . ?
O2 Th1 O3 127.7(5) 100_655 . ?
O2 Th1 Th1 87.9(4) 100_655 5 ?
O2 Th1 Th1 87.9(4) . 5 ?
O2 Th1 Th1 87.9(4) 100_655 105_666 ?
O2 Th1 Th1 87.9(4) 3_656 105_666 ?
O2 Th1 Th1 34.1(2) 98_556 5 ?
O2 Th1 Th1 34.1(2) 3_656 5 ?
O2 Th1 Th1 34.1(2) . 101_666 ?
O2 Th1 Th1 34.1(2) 100_655 101_666 ?
O2 Th1 Th1 87.9(4) 3_656 101_666 ?
O2 Th1 Th1 34.1(2) . 105_666 ?
O2 Th1 Th1 87.9(4) 98_556 101_666 ?
O2 Th1 Th1 34.1(2) 98_556 105_666 ?
O3 Th1 Th1 134.999(3) . 105_666 ?
O3 Th1 Th1 135.0 . 5 ?
O3 Th1 Th1 135.0 . 101_666 ?
Th1 Th1 Th1 60.001(1) 105_666 101_666 ?
Th1 Th1 Th1 90.002(1) 101_666 5 ?
Th1 Th1 Th1 60.0 105_666 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
C1 C2 C3 C4 179.6(8) . . . . ?
C1 C2 C7 C6 -179.6(8) . . . . ?
C2 C1 O1 Th1 178(3) . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C3 C2 C7 C6 0.0 . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C3 C4 C5 C8 177(3) . . . . ?
C4 C5 C6 C7 0.0 . . . . ?
C4 C5 C8 C9 152(4) . . . . ?
C4 C5 C8 C17 -18(4) . . . . ?
C5 C6 C7 C2 0.0 . . . . ?
C5 C8 C9 C10 163(3) . . . . ?
C5 C8 C9 C23 -21(2) . . . . ?
C5 C8 C17 C18 61(3) . . . . ?
C5 C8 C17 C22 -120(3) . . . . ?
C6 C5 C8 C9 -31(4) . . . . ?
C6 C5 C8 C17 159(4) . . . . ?
C7 C2 C3 C4 0.0 . . . . ?
C8 C5 C6 C7 -177(3) . . . . ?
C8 C9 C10 C11 81(5) . . . . ?
C8 C9 C10 C15 -98(5) . . . . ?
C8 C9 C23 C24 91(3) . . . . ?
C8 C9 C23 C28 -88(3) . . . . ?
C8 C17 C18 C19 179.2(9) . . . . ?
C8 C17 C22 C21 -179.2(9) . . . . ?
C9 C8 C17 C18 -112(3) . . . . ?
C9 C8 C17 C22 67(3) . . . . ?
C9 C10 C11 C12 -179.7(9) . . . . ?
C9 C10 C15 C14 179.7(9) . . . . ?
C9 C23 C24 C25 -179.4(9) . . . . ?
C9 C23 C28 C27 179.4(9) . . . . ?
C10 C9 C23 C24 -92(3) . . . . ?
C10 C9 C23 C28 89(3) . . . . ?
C10 C11 C12 C13 0.0 . . . . ?
C11 C10 C15 C14 0.0 . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
C11 C12 C13 C16 178(4) . . . . ?
C12 C13 C14 C15 0.0 . . . . ?
C13 C14 C15 C10 0.0 . . . . ?
C15 C10 C11 C12 0.0 . . . . ?
C16 C13 C14 C15 -178(4) . . . . ?
C17 C8 C9 C10 -27(3) . . . . ?
C17 C8 C9 C23 148(2) . . . . ?
C17 C18 C19 C20 0.0 . . . . ?
C18 C17 C22 C21 0.0 . . . . ?
C18 C19 C20 C21 0.0 . . . . ?
C19 C20 C21 C22 0.0 . . . . ?
C20 C21 C22 C17 0.0 . . . . ?
C22 C17 C18 C19 0.0 . . . . ?
C23 C9 C10 C11 -94(4) . . . . ?
C23 C9 C10 C15 86(4) . . . . ?
C23 C24 C25 C26 0.0 . . . . ?
C24 C23 C28 C27 0.0 . . . . ?
C24 C25 C26 C27 0.0 . . . . ?
C25 C26 C27 C28 0.0 . . . . ?
C26 C27 C28 C23 0.0 . . . . ?
C28 C23 C24 C25 0.0 . . . . ?
O1 C1 C2 C3 -22(7) . . . . ?
O1 C1 C2 C7 158(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_Th-BCTPE-2_sq
_database_code_depnum_ccdc_archive 'CCDC 2213562'
loop_
_audit_author_name
_audit_author_address
'Zi-Jian Li'
;Shanghai Institute of Applied Physics, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2022-10-17 deposited with the CCDC.	2022-12-30 downloaded from the CCDC.
;
_audit_creation_date             2021-11-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C282 H182 O72 Th12)'
_chemical_formula_sum            'C141 H91 O36 Th6'
_chemical_formula_weight         3753.37
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Th Th -7.2400 8.8979 '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      tetragonal
_space_group_IT_number           131
_space_group_name_H-M_alt        'P 42/m m c'
_space_group_name_Hall           '-P 4c 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z+1/2'
'y, -x, z+1/2'
'-x, y, -z'
'x, -y, -z'
'y, x, -z+1/2'
'-y, -x, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z-1/2'
'-y, x, -z-1/2'
'x, -y, z'
'-x, y, z'
'-y, -x, z-1/2'
'y, x, z-1/2'

_cell_length_a                   26.574(3)
_cell_length_b                   26.574(3)
_cell_length_c                   22.081(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     15593(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9984
_cell_measurement_temperature    120
_cell_measurement_theta_max      28.266
_cell_measurement_theta_min      2.167
_shelx_estimated_absorpt_T_max   0.846
_shelx_estimated_absorpt_T_min   0.596
_exptl_absorpt_coefficient_mu    2.884
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.5767
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1163 before and 0.0662 after correction. The Ratio of minimum to maximum transmission is 0.7728. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.799
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             3530
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1536
_diffrn_reflns_av_unetI/netI     0.0939
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            134127
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.555
_diffrn_reflns_theta_min         1.946
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8-Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8256
_reflns_number_total             13776
_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       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         4.787
_refine_diff_density_min         -5.022
_refine_diff_density_rms         0.257
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         13776
_refine_ls_number_restraints     1179
_refine_ls_R_factor_all          0.1477
_refine_ls_R_factor_gt           0.0977
_refine_ls_restrained_S_all      1.000
_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)+(0.1604P)²+118.9212P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2678
_refine_ls_wR_factor_ref         0.2971
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C8-C8_$1 = C23-C24
 1.33 with sigma of 0.02
 C1-C2 \\sim C5-C8 \\sim C8-C9 \\sim C16-C17 \\sim C20-C23 \\sim C24-C25 \\sim
C28-C31 \\sim C24-C32 \\sim C23-
 C38
 with sigma of 0.01
 C23-C19 \\sim C23-C21 \\sim C31-C27 \\sim C31-C29 \\sim C24-C33 \\sim C24-C37
\\sim C23-C39 \\sim C23-C43
 with sigma of 0.02
 C20-C24 \\sim C23-C25 \\sim C24-C38 \\sim C23-C32
 with sigma of 0.01
 C25-C33 \\sim C25-C37 \\sim C20-C39 \\sim C20-C43
 with sigma of 0.02
 C16-O1 \\sim C16-O1_$2 \\sim C31-O1_$3 \\sim C31-O1_$4
 with sigma of 0.01
 C8-C10 \\sim C8-C14
 with sigma of 0.02
 C4-C8 \\sim C6-C8 \\sim C16-C22 \\sim C16-C18
 with sigma of 0.01
3. Restrained planarity
 C24, C32, C33, C34, C35, C36, C37
 with sigma of 0.1
 C23, C38, C39, C40, C41, C42, C43
 with sigma of 0.1
 C20, C23, C24, C25, C32, C38
 with sigma of 0.01
 C24, C25, C26, C27, C28, C29, C30, C31
 with sigma of 0.1
 C16, C17, C18, C19, C20, C21, C22, C23
 with sigma of 0.01
 C8, C9, C10, C11, C12, C13, C14
 with sigma of 0.01
 C1, C2, C3, C4, C5, C6, C7, C8, O2, O3
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.02 and sigma
for terminal atoms of 0.04
O3 \\sim C1: within 1.7A with sigma of 0.005 and sigma for terminal atoms of
0.01
All non-hydrogen atoms restrained to be isotropic: with sigma of 0.01 and sigma
for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.02
6. Others
 Fixed Sof: O4(0.25) C15(0.125) H15(0.125) C16(0.125) C17(0.125) C18(0.125)
 H18(0.125) C19(0.125) H19(0.125) C20(0.125) C21(0.125) H21(0.125) C22(0.125)
 H22(0.125) C23(0.125) C24(0.125) C25(0.125) C26(0.125) H26(0.125) C27(0.125)
 H27(0.125) C28(0.125) C29(0.125) H29(0.125) C30(0.125) H30(0.125) C31(0.125)
 C32(0.125) C33(0.125) H33(0.125) C34(0.125) H34(0.125) C35(0.125) H35(0.125)
 C36(0.125) H36(0.125) C37(0.125) H37(0.125) C38(0.125) C39(0.125) H39(0.125)
 C40(0.125) H40(0.125) C41(0.125) H41(0.125) C42(0.125) H42(0.125) C43(0.125)
 H43(0.125)
7.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C10(H10), C11(H11), C12(H12), C13(H13),
 C14(H14), C15(H15), C18(H18), C19(H19), C21(H21), C22(H22), C26(H26), C27(H27),
  C29(H29), C30(H30), C33(H33), C34(H34), C35(H35), C36(H36), C37(H37),
 C39(H39), C40(H40), C41(H41), C42(H42), C43(H43)
7.b Fitted hexagon refined as free rotating group:
 C2(C3,C4,C5,C6,C7), C9(C10,C11,C12,C13,C14), C17(C18,C19,C20,C21,C22),
 C25(C26,C27,C28,C29,C30), C32(C33,C34,C35,C36,C37), C38(C39,C40,C41,C42,C43)
;
_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
Th1 Th 0.60400(2) 0.0000 0.5000 0.03336(17) Uani 1 4 d S TU P A .
Th2 Th 0.5000 0.07323(2) 0.41115(2) 0.03448(15) Uani 1 2 d S TU P A .
O1 O 0.5000 0.0433(5) 0.3051(5) 0.065(3) Uani 1 2 d DS TU P . .
O2 O 0.4165(4) 0.1016(4) 0.3783(4) 0.074(3) Uani 1 1 d . U . . .
O3 O 0.3579(3) 0.0590(4) 0.4284(4) 0.074(2) Uani 1 1 d . U . . .
O4 O 0.5000 0.1640(8) 0.4411(11) 0.054(5) Uani 0.5 2 d S TU P . .
O5 O 0.5493(6) 0.0746(6) 0.5000 0.082(4) Uani 1 2 d S TU P . .
O6 O 0.5514(6) 0.0000 0.4158(6) 0.072(4) Uani 1 2 d S TU P . .
O7 O 0.7045(8) 0.0000 0.5000 0.104(7) Uani 1 4 d S TU P . .
O8 O 0.5000 0.1482(10) 0.3189(12) 0.167(9) Uani 1 2 d S TU P . .
C1 C 0.3724(6) 0.0929(5) 0.3887(6) 0.081(3) Uani 1 1 d D U . . .
C2 C 0.3336(5) 0.1233(4) 0.3604(6) 0.114(5) Uani 1 1 d D U . . .
C3 C 0.2837(6) 0.1159(5) 0.3770(6) 0.153(7) Uani 1 1 d G U . . .
H3 H 0.2754 0.0914 0.4067 0.183 Uiso 1 1 calc R . . . .
C4 C 0.2458(4) 0.1442(6) 0.3500(8) 0.190(8) Uani 1 1 d DG U . . .
H4 H 0.2117 0.1390 0.3613 0.228 Uiso 1 1 calc R . . . .
C5 C 0.2579(5) 0.1799(6) 0.3064(7) 0.201(8) Uani 1 1 d DG U . . .
C6 C 0.3078(5) 0.1874(5) 0.2899(6) 0.167(7) Uani 1 1 d DG U . . .
H6 H 0.3161 0.2119 0.2601 0.200 Uiso 1 1 calc R . . . .
C7 C 0.3457(4) 0.1591(6) 0.3169(7) 0.137(6) Uani 1 1 d G U . . .
H7 H 0.3798 0.1642 0.3056 0.165 Uiso 1 1 calc R . . . .
C8 C 0.2183(8) 0.2109(9) 0.2795(5) 0.260(10) Uani 1 1 d D U . . .
C9 C 0.1906(7) 0.2386(7) 0.3259(7) 0.321(11) Uani 1 1 d D U . . .
C10 C 0.2142(9) 0.2768(10) 0.3583(11) 0.340(13) Uani 1 1 d DG U . . .
H10 H 0.2484 0.2848 0.3502 0.408 Uiso 1 1 calc R . . . .
C11 C 0.1878(14) 0.3032(9) 0.4024(12) 0.363(14) Uani 1 1 d G U . . .
H11 H 0.2040 0.3292 0.4245 0.435 Uiso 1 1 calc R . . . .
C12 C 0.1378(13) 0.2914(11) 0.4141(12) 0.375(15) Uani 1 1 d G U . . .
H12 H 0.1198 0.3094 0.4443 0.450 Uiso 1 1 calc R . . . .
C13 C 0.1142(9) 0.2532(12) 0.3818(15) 0.377(14) Uani 1 1 d G U . . .
H13 H 0.0800 0.2452 0.3898 0.452 Uiso 1 1 calc R . . . .
C14 C 0.1406(8) 0.2269(9) 0.3376(12) 0.357(13) Uani 1 1 d DG U . . .
H14 H 0.1245 0.2008 0.3155 0.429 Uiso 1 1 calc R . . . .
C15 C 0.5000 0.186(2) 0.5000 0.060(9) Uani 0.5 4 d S TU P A .
H15 H 0.5000 0.2215 0.5000 0.072 Uiso 0.5 4 calc RS T P . .
C16 C 0.5047(10) 0.0000(2) 0.2769(8) 0.035(7) Uani 0.125 1 d DS TU P A -1
C17 C 0.5099(8) 0.0004(5) 0.2111(7) 0.021(6) Uani 0.125 1 d D U . A -1
C18 C 0.5218(16) 0.0449(7) 0.1811(8) 0.033(8) Uani 0.125 1 d DG U . A -1
H18 H 0.5266 0.0750 0.2035 0.040 Uiso 0.125 1 calc R . . A -1
C19 C 0.5268(16) 0.0452(10) 0.1185(8) 0.044(9) Uani 0.125 1 d DG U . A -1
H19 H 0.5349 0.0755 0.0980 0.053 Uiso 0.125 1 calc R . . A -1
C20 C 0.5198(9) 0.0010(10) 0.0857(7) 0.054(8) Uani 0.125 1 d DG U . A -1
C21 C 0.5079(18) -0.0434(9) 0.1157(8) 0.040(8) Uani 0.125 1 d DG U . A -1
H21 H 0.5031 -0.0735 0.0933 0.048 Uiso 0.125 1 calc R . . A -1
C22 C 0.5029(18) -0.0437(6) 0.1783(8) 0.030(7) Uani 0.125 1 d DG U . A -1
H22 H 0.4947 -0.0741 0.1988 0.037 Uiso 0.125 1 calc R . . A -1
C23 C 0.5248(11) 0.0003(10) 0.0197(8) 0.074(8) Uani 0.125 1 d D U . A -1
C24 C 0.4873(12) -0.0086(12) -0.0203(9) 0.094(10) Uani 0.125 1 d D U . A -1
C25 C 0.4917(15) -0.0094(15) -0.0863(10) 0.098(12) Uani 0.125 1 d D U . A -1
C26 C 0.456(2) 0.020(2) -0.1155(9) 0.107(14) Uani 0.125 1 d G U . A -1
H26 H 0.4320 0.0384 -0.0925 0.128 Uiso 0.125 1 calc R . . A -1
C27 C 0.455(2) 0.023(2) -0.1783(9) 0.105(15) Uani 0.125 1 d DG U . A -1
H27 H 0.4311 0.0431 -0.1983 0.125 Uiso 0.125 1 calc R . . A -1
C28 C 0.491(2) -0.0039(15) -0.2120(9) 0.098(15) Uani 0.125 1 d DG U . A -1
C29 C 0.526(2) -0.033(2) -0.1828(17) 0.101(15) Uani 0.125 1 d DG U . A -1
H29 H 0.5504 -0.0518 -0.2058 0.121 Uiso 0.125 1 calc R . . A -1
C30 C 0.527(2) -0.036(2) -0.1199(18) 0.103(14) Uani 0.125 1 d G U . A -1
H30 H 0.5512 -0.0564 -0.1000 0.123 Uiso 0.125 1 calc R . . A -1
C31 C 0.491(3) 0.0000(2) -0.2781(12) 0.09(2) Uani 0.125 1 d DS TU P A -1
C32 C 0.4347(13) -0.0192(14) -0.0051(12) 0.111(13) Uani 0.125 1 d D U . A -1
C33 C 0.4195(16) -0.0686(15) 0.0044(19) 0.125(15) Uani 0.125 1 d DG U . A -1
H33 H 0.4431 -0.0953 0.0010 0.150 Uiso 0.125 1 calc R . . A -1
C34 C 0.3696(17) -0.0789(19) 0.019(3) 0.125(17) Uani 0.125 1 d G U . A -1
H34 H 0.3592 -0.1127 0.0254 0.150 Uiso 0.125 1 calc R . . A -1
C35 C 0.3351(14) -0.040(2) 0.024(2) 0.124(17) Uani 0.125 1 d G U . A -1
H35 H 0.3010 -0.0470 0.0338 0.149 Uiso 0.125 1 calc R . . A -1
C36 C 0.3503(14) 0.009(2) 0.014(2) 0.121(17) Uani 0.125 1 d G U . A -1
H36 H 0.3267 0.0362 0.0178 0.145 Uiso 0.125 1 calc R . . A -1
C37 C 0.4002(15) 0.0199(16) -0.0001(19) 0.118(15) Uani 0.125 1 d DGS TU P A -1
H37 H 0.4106 0.0536 -0.0066 0.142 Uiso 0.125 1 calc R . . A -1
C38 C 0.5775(12) 0.0109(12) 0.0053(11) 0.082(11) Uani 0.125 1 d D U . A -1
C39 C 0.5935(14) 0.0602(13) -0.0031(19) 0.091(13) Uani 0.125 1 d DG U . A -1
H39 H 0.5701 0.0871 0.0002 0.109 Uiso 0.125 1 calc RS T P A -1
C40 C 0.6437(15) 0.0701(16) -0.016(2) 0.093(14) Uani 0.125 1 d G U . A -1
H40 H 0.6546 0.1038 -0.0222 0.111 Uiso 0.125 1 calc R . . A -1
C41 C 0.6778(12) 0.031(2) -0.021(2) 0.091(15) Uani 0.125 1 d G U . A -1
H41 H 0.7121 0.0374 -0.0302 0.109 Uiso 0.125 1 calc R . . A -1
C42 C 0.6618(13) -0.0186(18) -0.013(2) 0.089(14) Uani 0.125 1 d G U . A -1
H42 H 0.6852 -0.0456 -0.0160 0.107 Uiso 0.125 1 calc R . . A -1
C43 C 0.6117(13) -0.0285(14) 0.0005(17) 0.087(13) Uani 0.125 1 d DG U . A -1
H43 H 0.6007 -0.0622 0.0063 0.104 Uiso 0.125 1 calc R . . A -1


_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
Th1 Th2 3.9083(6) 9_656 ?
Th1 Th2 3.9083(6) 10_556 ?
Th1 Th2 3.9083(6) 2_655 ?
Th1 O3 2.446(7) 2_655 ?
Th1 O3 2.446(7) 9_656 ?
Th1 O3 2.446(7) 5_656 ?
Th1 O3 2.446(7) 14_655 ?
Th1 O5 2.458(15) . ?
Th1 O5 2.458(15) 13 ?
Th1 O6 2.327(12) 10_556 ?
Th1 O6 2.327(12) . ?
Th1 O7 2.67(2) . ?
Th2 Th1 3.9084(6) 9_656 ?
Th2 Th2 3.8920(10) 2_655 ?
Th2 O1 2.472(11) . ?
Th2 O2 2.452(9) 14_655 ?
Th2 O2 2.452(9) . ?
Th2 O4 2.50(2) . ?
Th2 O5 2.360(8) 5_656 ?
Th2 O5 2.360(9) . ?
Th2 O6 2.379(9) . ?
Th2 O6 2.379(9) 2_655 ?
Th2 O8 2.85(3) . ?
O1 C16 1.314(16) . ?
O2 C1 1.218(18) . ?
O3 Th1 2.446(7) 9_656 ?
O3 C1 1.314(18) . ?
O4 C15 1.42(3) . ?
O5 Th2 2.360(8) 10_556 ?
O6 Th2 2.379(9) 2_655 ?
C1 C2 1.451(9) . ?
C2 C3 1.3900 . ?
C2 C7 1.3900 . ?
C3 H3 0.9500 . ?
C3 C4 1.3900 . ?
C4 H4 0.9500 . ?
C4 C5 1.3900 . ?
C5 C6 1.3900 . ?
C5 C8 1.461(9) . ?
C6 H6 0.9500 . ?
C6 C7 1.3900 . ?
C7 H7 0.9500 . ?
C8 C8 1.333(19) 7 ?
C8 C9 1.461(10) . ?
C9 C10 1.3900 . ?
C9 C14 1.3900 . ?
C10 H10 0.9500 . ?
C10 C11 1.3900 . ?
C11 H11 0.9500 . ?
C11 C12 1.3900 . ?
C12 H12 0.9500 . ?
C12 C13 1.3900 . ?
C13 H13 0.9500 . ?
C13 C14 1.3900 . ?
C14 H14 0.9500 . ?
C15 O4 1.42(3) 10_556 ?
C15 H15 0.9500 . ?
C16 C17 1.461(10) . ?
C17 C18 1.3900 . ?
C17 C22 1.3900 . ?
C18 H18 0.9500 . ?
C18 C19 1.3900 . ?
C19 H19 0.9500 . ?
C19 C20 1.3900 . ?
C20 C21 1.3900 . ?
C20 C23 1.465(10) . ?
C21 H21 0.9500 . ?
C21 C22 1.3900 . ?
C22 H22 0.9500 . ?
C23 C24 1.352(19) . ?
C23 C38 1.462(10) . ?
C24 C25 1.462(10) . ?
C24 C32 1.464(10) . ?
C25 C26 1.3900 . ?
C25 C30 1.3900 . ?
C26 H26 0.9500 . ?
C26 C27 1.3900 . ?
C27 H27 0.9500 . ?
C27 C28 1.3900 . ?
C28 C29 1.3900 . ?
C28 C31 1.464(10) . ?
C29 H29 0.9500 . ?
C29 C30 1.3900 . ?
C30 H30 0.9500 . ?
C32 C33 1.3900 . ?
C32 C37 1.3900 . ?
C33 H33 0.9500 . ?
C33 C34 1.3900 . ?
C34 H34 0.9500 . ?
C34 C35 1.3900 . ?
C35 H35 0.9500 . ?
C35 C36 1.3900 . ?
C36 H36 0.9500 . ?
C36 C37 1.3900 . ?
C37 H37 0.9500 . ?
C38 C39 1.3900 . ?
C38 C43 1.3900 . ?
C39 H39 0.9500 . ?
C39 C40 1.3900 . ?
C40 H40 0.9500 . ?
C40 C41 1.3900 . ?
C41 H41 0.9500 . ?
C41 C42 1.3900 . ?
C42 H42 0.9500 . ?
C42 C43 1.3900 . ?
C43 H43 0.9500 . ?

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
Th2 Th1 Th2 60.264(15) 2_655 9_656 ?
Th2 Th1 Th2 89.990(16) 2_655 10_556 ?
Th2 Th1 Th2 59.724(15) 9_656 10_556 ?
O3 Th1 Th2 69.4(2) 2_655 2_655 ?
O3 Th1 Th2 107.3(2) 2_655 9_656 ?
O3 Th1 Th2 107.3(2) 14_655 10_556 ?
O3 Th1 Th2 159.4(2) 14_655 9_656 ?
O3 Th1 Th2 69.4(2) 9_656 9_656 ?
O3 Th1 Th2 106.7(3) 9_656 10_556 ?
O3 Th1 Th2 106.7(3) 5_656 9_656 ?
O3 Th1 Th2 159.4(2) 5_656 2_655 ?
O3 Th1 Th2 106.7(3) 14_655 2_655 ?
O3 Th1 Th2 69.4(2) 5_656 10_556 ?
O3 Th1 Th2 159.4(2) 2_655 10_556 ?
O3 Th1 Th2 107.3(2) 9_656 2_655 ?
O3 Th1 O3 131.1(5) 5_656 2_655 ?
O3 Th1 O3 131.1(5) 14_655 9_656 ?
O3 Th1 O3 79.7(5) 5_656 9_656 ?
O3 Th1 O3 80.6(5) 2_655 9_656 ?
O3 Th1 O3 79.7(5) 2_655 14_655 ?
O3 Th1 O3 80.6(5) 5_656 14_655 ?
O3 Th1 O5 74.2(4) 2_655 13 ?
O3 Th1 O5 139.6(3) 5_656 13 ?
O3 Th1 O5 139.6(3) 9_656 . ?
O3 Th1 O5 74.2(4) 9_656 13 ?
O3 Th1 O5 74.2(4) 14_655 . ?
O3 Th1 O5 74.2(4) 5_656 . ?
O3 Th1 O5 139.6(3) 14_655 13 ?
O3 Th1 O5 139.6(3) 2_655 . ?
O3 Th1 O7 65.6(2) 14_655 . ?
O3 Th1 O7 65.6(2) 5_656 . ?
O3 Th1 O7 65.6(2) 2_655 . ?
O3 Th1 O7 65.6(2) 9_656 . ?
O5 Th1 Th2 34.94(19) 13 9_656 ?
O5 Th1 Th2 89.0(3) . 2_655 ?
O5 Th1 Th2 89.0(3) . 9_656 ?
O5 Th1 Th2 89.0(3) 13 10_556 ?
O5 Th1 Th2 34.94(19) . 10_556 ?
O5 Th1 Th2 34.94(19) 13 2_655 ?
O5 Th1 O5 107.5(8) 13 . ?
O5 Th1 O7 126.3(4) 13 . ?
O5 Th1 O7 126.3(4) . . ?
O6 Th1 Th2 88.6(4) . 9_656 ?
O6 Th1 Th2 34.3(2) 10_556 10_556 ?
O6 Th1 Th2 88.6(4) . 10_556 ?
O6 Th1 Th2 34.3(2) 10_556 9_656 ?
O6 Th1 Th2 88.6(4) 10_556 2_655 ?
O6 Th1 Th2 34.3(2) . 2_655 ?
O6 Th1 O3 139.9(2) . 9_656 ?
O6 Th1 O3 139.9(2) . 5_656 ?
O6 Th1 O3 74.5(4) 10_556 5_656 ?
O6 Th1 O3 139.9(2) 10_556 14_655 ?
O6 Th1 O3 74.5(4) 10_556 9_656 ?
O6 Th1 O3 139.9(2) 10_556 2_655 ?
O6 Th1 O3 74.5(4) . 14_655 ?
O6 Th1 O3 74.5(4) . 2_655 ?
O6 Th1 O5 69.2(3) 10_556 . ?
O6 Th1 O5 69.2(3) . . ?
O6 Th1 O5 69.2(3) . 13 ?
O6 Th1 O5 69.2(3) 10_556 13 ?
O6 Th1 O6 106.1(8) 10_556 . ?
O6 Th1 O7 127.0(4) . . ?
O6 Th1 O7 127.0(4) 10_556 . ?
O7 Th1 Th2 135.005(8) . 9_656 ?
O7 Th1 Th2 135.005(8) . 2_655 ?
O7 Th1 Th2 135.005(8) . 10_556 ?
Th1 Th2 Th1 90.010(16) . 9_656 ?
Th2 Th2 Th1 60.138(8) 2_655 9_656 ?
Th2 Th2 Th1 60.137(8) 2_655 . ?
O1 Th2 Th1 108.4(2) . . ?
O1 Th2 Th1 108.4(2) . 9_656 ?
O1 Th2 Th2 71.3(3) . 2_655 ?
O1 Th2 O4 124.1(6) . . ?
O1 Th2 O8 63.1(6) . . ?
O2 Th2 Th1 160.2(2) 14_655 9_656 ?
O2 Th2 Th1 70.2(2) . 9_656 ?
O2 Th2 Th1 160.2(2) . . ?
O2 Th2 Th1 70.2(2) 14_655 . ?
O2 Th2 Th2 107.9(2) . 2_655 ?
O2 Th2 Th2 107.9(2) 14_655 2_655 ?
O2 Th2 O1 79.6(3) 14_655 . ?
O2 Th2 O1 79.6(3) . . ?
O2 Th2 O2 129.5(5) . 14_655 ?
O2 Th2 O4 77.4(3) . . ?
O2 Th2 O4 77.4(3) 14_655 . ?
O2 Th2 O8 64.8(2) 14_655 . ?
O2 Th2 O8 64.8(2) . . ?
O4 Th2 Th1 110.3(4) . . ?
O4 Th2 Th1 110.3(4) . 9_656 ?
O4 Th2 Th2 164.7(5) . 2_655 ?
O4 Th2 O8 60.9(8) . . ?
O5 Th2 Th1 89.0(4) 5_656 . ?
O5 Th2 Th1 36.6(4) 5_656 9_656 ?
O5 Th2 Th1 36.6(4) . . ?
O5 Th2 Th1 89.0(4) . 9_656 ?
O5 Th2 Th2 90.9(4) 5_656 2_655 ?
O5 Th2 Th2 90.9(4) . 2_655 ?
O5 Th2 O1 142.4(3) 5_656 . ?
O5 Th2 O1 142.4(3) . . ?
O5 Th2 O2 74.9(4) 5_656 . ?
O5 Th2 O2 138.0(4) . . ?
O5 Th2 O2 74.9(4) . 14_655 ?
O5 Th2 O2 138.0(4) 5_656 14_655 ?
O5 Th2 O4 76.5(6) . . ?
O5 Th2 O4 76.5(6) 5_656 . ?
O5 Th2 O5 67.5(6) 5_656 . ?
O5 Th2 O6 107.2(5) 5_656 . ?
O5 Th2 O6 70.0(5) 5_656 2_655 ?
O5 Th2 O6 70.0(5) . . ?
O5 Th2 O6 107.2(5) . 2_655 ?
O5 Th2 O8 125.7(6) . . ?
O5 Th2 O8 125.7(6) 5_656 . ?
O6 Th2 Th1 88.7(4) 2_655 . ?
O6 Th2 Th1 33.4(3) 2_655 9_656 ?
O6 Th2 Th1 33.4(3) . . ?
O6 Th2 Th1 88.7(4) . 9_656 ?
O6 Th2 Th2 35.1(3) . 2_655 ?
O6 Th2 Th2 35.1(3) 2_655 2_655 ?
O6 Th2 O1 77.2(4) 2_655 . ?
O6 Th2 O1 77.2(4) . . ?
O6 Th2 O2 141.5(3) 2_655 14_655 ?
O6 Th2 O2 141.5(3) . . ?
O6 Th2 O2 75.2(4) . 14_655 ?
O6 Th2 O2 75.2(4) 2_655 . ?
O6 Th2 O4 141.0(3) . . ?
O6 Th2 O4 141.0(3) 2_655 . ?
O6 Th2 O6 70.0(6) . 2_655 ?
O6 Th2 O8 127.1(6) 2_655 . ?
O6 Th2 O8 127.1(6) . . ?
O8 Th2 Th1 134.993(10) . 9_656 ?
O8 Th2 Th1 134.994(9) . . ?
O8 Th2 Th2 134.4(6) . 2_655 ?
C16 O1 Th2 136.9(11) . . ?
C1 O2 Th2 139.3(8) . . ?
C1 O3 Th1 138.6(8) . 9_656 ?
C15 O4 Th2 129(2) . . ?
Th2 O5 Th1 108.4(4) 10_556 . ?
Th2 O5 Th1 108.4(4) . . ?
Th2 O5 Th2 112.5(6) . 10_556 ?
Th1 O6 Th2 112.3(4) . 2_655 ?
Th1 O6 Th2 112.3(4) . . ?
Th2 O6 Th2 109.8(6) 2_655 . ?
O2 C1 O3 122.5(10) . . ?
O2 C1 C2 119.9(14) . . ?
O3 C1 C2 117.5(14) . . ?
C3 C2 C1 119.0(12) . . ?
C3 C2 C7 120.0 . . ?
C7 C2 C1 121.0(12) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 C8 120.0(4) . . ?
C6 C5 C4 120.0 . . ?
C6 C5 C8 120.0(4) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 C5 120.0 . . ?
C7 C6 H6 120.0 . . ?
C2 C7 H7 120.0 . . ?
C6 C7 C2 120.0 . . ?
C6 C7 H7 120.0 . . ?
C8 C8 C5 126.0(19) 7 . ?
C8 C8 C9 122.4(17) 7 . ?
C9 C8 C5 111.2(9) . . ?
C10 C9 C8 120.1(8) . . ?
C10 C9 C14 120.0 . . ?
C14 C9 C8 119.9(8) . . ?
C9 C10 H10 120.0 . . ?
C9 C10 C11 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.0 . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 120.0 . . ?
C14 C13 H13 120.0 . . ?
C9 C14 H14 120.0 . . ?
C13 C14 C9 120.0 . . ?
C13 C14 H14 120.0 . . ?
O4 C15 O4 132(4) 10_556 . ?
O4 C15 H15 114.0 . . ?
O4 C15 H15 114.0 10_556 . ?
O1 C16 C17 118.3(10) . . ?
C18 C17 C16 120.1(4) . . ?
C18 C17 C22 120.0 . . ?
C22 C17 C16 119.9(4) . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 120.0 . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 120.0 . . ?
C20 C19 H19 120.0 . . ?
C19 C20 C21 120.0 . . ?
C19 C20 C23 121.1(7) . . ?
C21 C20 C23 118.9(7) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 120.0 . . ?
C22 C21 H21 120.0 . . ?
C17 C22 H22 120.0 . . ?
C21 C22 C17 120.0 . . ?
C21 C22 H22 120.0 . . ?
C24 C23 C20 125.8(6) . . ?
C24 C23 C38 126.7(7) . . ?
C38 C23 C20 107.5(8) . . ?
C23 C24 C25 126.5(8) . . ?
C23 C24 C32 126.0(7) . . ?
C25 C24 C32 107.5(9) . . ?
C26 C25 C24 113.5(15) . . ?
C26 C25 C30 120.0 . . ?
C30 C25 C24 126.5(15) . . ?
C25 C26 H26 120.0 . . ?
C25 C26 C27 120.0 . . ?
C27 C26 H26 120.0 . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 120.0 . . ?
C28 C27 H27 120.0 . . ?
C27 C28 C29 120.0 . . ?
C27 C28 C31 120.1(8) . . ?
C29 C28 C31 119.9(8) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 C28 120.0 . . ?
C30 C29 H29 120.0 . . ?
C25 C30 H30 120.0 . . ?
C29 C30 C25 120.0 . . ?
C29 C30 H30 120.0 . . ?
C33 C32 C24 119.7(8) . . ?
C33 C32 C37 120.0 . . ?
C37 C32 C24 120.3(8) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 120.0 . . ?
C34 C33 H33 120.0 . . ?
C33 C34 H34 120.0 . . ?
C33 C34 C35 120.0 . . ?
C35 C34 H34 120.0 . . ?
C34 C35 H35 120.0 . . ?
C34 C35 C36 120.0 . . ?
C36 C35 H35 120.0 . . ?
C35 C36 H36 120.0 . . ?
C35 C36 C37 120.0 . . ?
C37 C36 H36 120.0 . . ?
C32 C37 H37 120.0 . . ?
C36 C37 C32 120.0 . . ?
C36 C37 H37 120.0 . . ?
C39 C38 C23 120.2(8) . . ?
C39 C38 C43 120.0 . . ?
C43 C38 C23 119.8(8) . . ?
C38 C39 H39 120.0 . . ?
C38 C39 C40 120.0 . . ?
C40 C39 H39 120.0 . . ?
C39 C40 H40 120.0 . . ?
C39 C40 C41 120.0 . . ?
C41 C40 H40 120.0 . . ?
C40 C41 H41 120.0 . . ?
C42 C41 C40 120.0 . . ?
C42 C41 H41 120.0 . . ?
C41 C42 H42 120.0 . . ?
C41 C42 C43 120.0 . . ?
C43 C42 H42 120.0 . . ?
C38 C43 H43 120.0 . . ?
C42 C43 C38 120.0 . . ?
C42 C43 H43 120.0 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
