# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_th-pca
_database_code_depnum_ccdc_archive 'CCDC 2448605'
loop_
_audit_author_name
_audit_author_address
'junpu yang'
;Xian Jiaotong University
China
;
_audit_update_record             
;
2025-05-05 deposited with the CCDC.	2025-06-10 downloaded from the CCDC.
;
_audit_creation_date             2025-05-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.04.05 svn.rf049d14d for OlexSys, GUI svn.r7205)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C70 H38 O16 Th3, 2(H2 O)'
_chemical_formula_sum            'C70 H40 O18 Th3'
_chemical_formula_weight         1865.14
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.1687(4)
_cell_length_b                   11.9584(5)
_cell_length_c                   25.0200(9)
_cell_angle_alpha                91.1790(10)
_cell_angle_beta                 95.315(2)
_cell_angle_gamma                90.783(2)
_cell_volume                     3028.4(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9726
_cell_measurement_temperature    298.00
_cell_measurement_theta_max      27.476
_cell_measurement_theta_min      2.696
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.424
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6665
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    2.045
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1748
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_unetI/netI     0.0218
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            90486
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         2.336
_diffrn_ambient_temperature      298.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12702
_reflns_number_total             13892
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.173
_refine_diff_density_min         -0.562
_refine_diff_density_rms         0.109
_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     892
_refine_ls_number_reflns         13892
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0251
_refine_ls_R_factor_gt           0.0223
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0315P)²+3.9641P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0561
_refine_ls_wR_factor_ref         0.0573
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 Th3-O11 \\sim Th3-O14
 with sigma of 0.02
 Th2-O12 \\sim Th2-O13
 with sigma of 0.02
 O12-C2 \\sim O13-C3
 with sigma of 0.02
 O11-C2 \\sim O14-C3
 with sigma of 0.02
 Th3-C2 \\sim Th3-C3
 with sigma of 0.04
 Th2-C2 \\sim Th2-C3
 with sigma of 0.04
 O12-O11 \\sim O13-O14
 with sigma of 0.04
3. Others
 Sof(C3)=Sof(H3)=Sof(O14)=Sof(O13)=1-FVAR(1)
 Sof(O12)=Sof(O11)=Sof(C2)=Sof(H2)=FVAR(1)
 Fixed Sof: O19(0.5) O22(0.5) O15(0.5) O21(0.5) O17(0.5) O18(0.5) O20(0.5)
 O16(0.5)
4.a Free rotating group:
 O23(H23A,H23B), O24(H24A,H24B)
4.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C23(H23), C35(H35), C44(H44), C19(H19), C56(H56), C1(H1), C72(H72),
 C69(H69), C71(H71), C28(H28), C36(H36), C45(H45), C7(H7), C12(H12), C14(H14),
 C62(H62), C20(H20), C57(H57), C70(H70), C2(H2), C40(H40), C29(H29), C51(H51),
 C10(H10), C67(H67), C30(H30), C49(H49), C52(H52), C61(H61), C66(H66), C9(H9),
 C26(H26), C25(H25), C13(H13), C39(H39), C48(H48), C53(H53), C3(H3)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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 0.52787(2) 0.53635(2) 0.61045(2) 0.02258(3) Uani 1 1 d . . . . .
Th3 Th 0.44167(2) 0.72541(2) 0.48605(2) 0.02341(3) Uani 1 1 d D . . . .
Th2 Th 0.23413(2) 0.45231(2) 0.50539(2) 0.02319(3) Uani 1 1 d D . . . .
O4 O 0.3271(3) 0.5028(2) 0.65342(10) 0.0375(6) Uani 1 1 d . . . . .
O7 O 0.4095(3) 0.7863(2) 0.39150(10) 0.0417(7) Uani 1 1 d . . . . .
O23 O 0.0884(3) 0.4059(2) 0.41902(10) 0.0364(6) Uani 1 1 d G . . . .
H23A H 0.122783 0.418201 0.389953 0.055 Uiso 1 1 d G U . . .
H23B H 0.097757 0.336172 0.423697 0.055 Uiso 1 1 d G U . . .
O12 O 0.0704(14) 0.6101(8) 0.4989(6) 0.028(3) Uani 0.49(3) 1 d D . P A 1
O24 O 0.3800(3) 0.9361(2) 0.46822(12) 0.0453(7) Uani 1 1 d G . . . .
H24A H 0.395841 0.951510 0.436412 0.068 Uiso 1 1 d G U . . .
H24B H 0.386115 0.998626 0.485097 0.068 Uiso 1 1 d G U . . .
O5 O 0.4425(3) 0.8411(2) 0.56938(11) 0.0446(7) Uani 1 1 d . . . . .
O3 O 0.1480(3) 0.4746(2) 0.59686(10) 0.0371(6) Uani 1 1 d . . . . .
O10 O 0.6012(3) 0.5777(2) 0.71153(11) 0.0400(6) Uani 1 1 d . . . . .
O9 O 0.7500(3) 0.5985(3) 0.65604(11) 0.0502(8) Uani 1 1 d . . . . .
O2 O 0.3586(3) 0.1474(2) 0.51917(14) 0.0477(7) Uani 1 1 d . . . . .
O1 O 0.1815(3) 0.2553(2) 0.52104(17) 0.0595(10) Uani 1 1 d . . . . .
C4 C 0.4060(4) 0.7377(3) 0.34657(14) 0.0352(8) Uani 1 1 d . . . . .
O19 O 0.6369(6) 0.6700(5) 0.5510(2) 0.0259(12) Uani 0.5 1 d . . P A -1
C21 C 0.2063(4) 0.4844(3) 0.64435(13) 0.0304(7) Uani 1 1 d . . . . .
O11 O 0.2005(9) 0.7604(13) 0.4919(8) 0.047(4) Uani 0.49(3) 1 d D . P A 1
C37 C 0.4407(4) 0.8197(3) 0.61866(15) 0.0408(9) Uani 1 1 d . . . . .
C54 C 0.7153(4) 0.6062(3) 0.70321(15) 0.0376(8) Uani 1 1 d . . . . .
C5 C 0.3691(4) 0.8058(3) 0.29729(15) 0.0368(8) Uani 1 1 d . . . . .
C22 C 0.1260(4) 0.4678(3) 0.69065(14) 0.0325(8) Uani 1 1 d . . . . .
C34 C 0.1685(4) 0.5069(3) 0.74338(14) 0.0313(7) Uani 1 1 d . . . . .
C6 C 0.2825(5) 0.8927(4) 0.30336(17) 0.0495(11) Uani 1 1 d . . . . .
H6 H 0.262561 0.914169 0.337585 0.059 Uiso 1 1 calc R U . . .
C55 C 0.8101(4) 0.6556(3) 0.74737(16) 0.0394(9) Uani 1 1 d . . . . .
C18 C 0.4080(4) 0.7773(3) 0.24645(15) 0.0366(8) Uani 1 1 d . . . . .
O22 O 0.4267(6) 0.4053(5) 0.5511(2) 0.0263(11) Uani 0.5 1 d . . P A 1
C23 C 0.0092(4) 0.4047(4) 0.68189(18) 0.0466(10) Uani 1 1 d . . . . .
H23 H -0.020127 0.381639 0.647035 0.056 Uiso 1 1 calc R U . . .
C35 C 0.2794(4) 0.5824(3) 0.75694(16) 0.0382(8) Uani 1 1 d . . . . .
H35 H 0.327184 0.608941 0.729752 0.046 Uiso 1 1 calc R U . . .
C44 C 0.5020(5) 0.8491(4) 0.74041(18) 0.0506(11) Uani 1 1 d . . . . .
H44 H 0.553928 0.799686 0.722699 0.061 Uiso 1 1 calc R U . . .
C38 C 0.3822(6) 0.9058(4) 0.65346(17) 0.0549(13) Uani 1 1 d . . . . .
C43 C 0.4055(5) 0.9123(3) 0.70986(17) 0.0451(10) Uani 1 1 d . . . . .
O15 O 0.3023(5) 0.5745(4) 0.4321(2) 0.0245(10) Uani 0.5 1 d . . P A -1
C19 C 0.5053(5) 0.6950(4) 0.23677(18) 0.0496(11) Uani 1 1 d . . . . .
H19 H 0.547212 0.658000 0.265771 0.060 Uiso 1 1 calc R U . . .
C56 C 0.9217(4) 0.7119(4) 0.73054(18) 0.0460(10) Uani 1 1 d . . . . .
H56 H 0.936030 0.711713 0.694361 0.055 Uiso 1 1 calc R U . . .
O21 O 0.3984(6) 0.3669(5) 0.5694(2) 0.0272(11) Uani 0.5 1 d . . P A -1
C1 C 0.2396(5) 0.1654(4) 0.5228(3) 0.0661(16) Uani 1 1 d . . . . .
H1 H 0.187314 0.102577 0.527410 0.079 Uiso 1 1 calc R U . . .
C72 C -0.0633(4) 0.3756(4) 0.7230(2) 0.0529(12) Uani 1 1 d . . . . .
H72 H -0.141727 0.334969 0.715605 0.064 Uiso 1 1 calc R U . . .
C33 C 0.0951(4) 0.4731(3) 0.78651(15) 0.0363(8) Uani 1 1 d . . . . .
C59 C 0.8795(4) 0.7130(4) 0.83908(17) 0.0458(10) Uani 1 1 d . . . . .
C64 C 0.8585(5) 0.7194(4) 0.89481(17) 0.0478(11) Uani 1 1 d . . . . .
O17 O 0.3335(6) 0.6196(4) 0.5551(2) 0.0256(10) Uani 0.5 1 d . . P A 1
C11 C 0.3123(6) 0.8561(5) 0.10305(18) 0.0604(13) Uani 1 1 d . . . . .
C69 C 0.9196(9) 0.7891(6) 0.9858(2) 0.087(2) Uani 1 1 d . . . . .
H69 H 0.974480 0.832107 1.010229 0.104 Uiso 1 1 calc R U . . .
C60 C 0.7915(4) 0.6534(4) 0.80173(16) 0.0406(9) Uani 1 1 d . . . . .
C15 C 0.4731(5) 0.7218(4) 0.14037(18) 0.0520(11) Uani 1 1 d . . . . .
C27 C 0.0634(6) 0.4708(4) 0.88274(18) 0.0569(13) Uani 1 1 d . . . . .
C17 C 0.3490(4) 0.8349(3) 0.20116(15) 0.0394(9) Uani 1 1 d . . . . .
C71 C 0.7288(7) 0.6664(5) 0.9672(2) 0.0741(17) Uani 1 1 d . . . . .
H71 H 0.658507 0.627439 0.979820 0.089 Uiso 1 1 calc R U . . .
C28 C 0.1077(7) 0.5077(6) 0.9358(2) 0.077(2) Uani 1 1 d . . . . .
H28 H 0.060935 0.485540 0.964111 0.093 Uiso 1 1 calc R U . . .
C36 C 0.3153(5) 0.6153(4) 0.80844(17) 0.0471(10) Uani 1 1 d . . . . .
H36 H 0.387091 0.663981 0.815606 0.057 Uiso 1 1 calc R U . . .
C24 C -0.0210(4) 0.4062(4) 0.77557(18) 0.0462(10) Uani 1 1 d . . . . .
C68 C 0.9441(7) 0.7822(5) 0.9319(2) 0.0713(17) Uani 1 1 d . . . . .
C32 C 0.1357(4) 0.5065(4) 0.84064(15) 0.0419(9) Uani 1 1 d . . . . .
O18 O 0.3783(6) 0.5854(5) 0.5394(2) 0.0283(11) Uani 0.5 1 d . . P A -1
C16 C 0.3796(5) 0.8042(4) 0.14824(16) 0.0435(10) Uani 1 1 d . . . . .
C45 C 0.5202(6) 0.8590(4) 0.7941(2) 0.0614(13) Uani 1 1 d . . . . .
H45 H 0.586383 0.818006 0.812482 0.074 Uiso 1 1 calc R U . . .
C42 C 0.3321(5) 0.9897(4) 0.7391(2) 0.0548(12) Uani 1 1 d . . . . .
C63 C 0.7492(6) 0.6593(5) 0.91330(18) 0.0596(14) Uani 1 1 d . . . . .
C7 C 0.2251(6) 0.9482(4) 0.2591(2) 0.0615(14) Uani 1 1 d . . . . .
H7 H 0.166138 1.005547 0.263796 0.074 Uiso 1 1 calc R U . . .
C8 C 0.2554(5) 0.9184(4) 0.20817(18) 0.0543(12) Uani 1 1 d . . . . .
C12 C 0.3458(7) 0.8228(6) 0.0512(2) 0.0771(18) Uani 1 1 d . . . . .
H12 H 0.303686 0.855758 0.021099 0.093 Uiso 1 1 calc R U . . .
C14 C 0.5025(7) 0.6921(5) 0.0883(2) 0.0692(15) Uani 1 1 d . . . . .
H14 H 0.565206 0.637948 0.083299 0.083 Uiso 1 1 calc R U . . .
C65 C 0.9918(4) 0.7708(4) 0.82173(19) 0.0475(10) Uani 1 1 d . . . . .
C62 C 0.6695(5) 0.5952(5) 0.87527(19) 0.0567(12) Uani 1 1 d . . . . .
H62 H 0.601428 0.553037 0.887593 0.068 Uiso 1 1 calc R U . . .
C20 C 0.5377(6) 0.6700(4) 0.18690(19) 0.0584(13) Uani 1 1 d . . . . .
H20 H 0.603273 0.618037 0.182476 0.070 Uiso 1 1 calc R U . . .
C31 C 0.2470(5) 0.5779(4) 0.85168(16) 0.0472(10) Uani 1 1 d . . . . .
C41 C 0.2381(8) 1.0583(6) 0.7107(3) 0.093(2) Uani 1 1 d . . . . .
C57 C 1.0087(5) 0.7668(4) 0.7675(2) 0.0521(11) Uani 1 1 d . . . . .
H57 H 1.081857 0.802895 0.755651 0.062 Uiso 1 1 calc R U . . .
C46 C 0.4414(6) 0.9299(4) 0.82384(19) 0.0588(13) Uani 1 1 d . . . . .
C70 C 0.8126(10) 0.7311(7) 1.0025(2) 0.099(3) Uani 1 1 d . . . . .
H70 H 0.796417 0.735733 1.038466 0.119 Uiso 1 1 calc R U . . .
C2 C 0.0978(8) 0.7112(7) 0.5000(8) 0.042(4) Uani 0.49(3) 1 d D . P A 1
H2 H 0.029538 0.757418 0.508429 0.050 Uiso 0.49(3) 1 calc R U P A 1
C40 C 0.2219(10) 1.0524(7) 0.6549(3) 0.138(4) Uani 1 1 d . . . . .
H40 H 0.163324 1.099663 0.636041 0.166 Uiso 1 1 calc R U . . .
C29 C 0.2178(8) 0.5753(6) 0.9464(2) 0.084(2) Uani 1 1 d . . . . .
H29 H 0.245939 0.597266 0.981487 0.100 Uiso 1 1 calc R U . . .
O20 O 0.6008(6) 0.6272(5) 0.5378(2) 0.0255(12) Uani 0.5 1 d . . P A 1
C51 C 0.2861(9) 1.0729(7) 0.8798(3) 0.101(3) Uani 1 1 d . . . . .
H51 H 0.234763 1.120647 0.898650 0.121 Uiso 1 1 calc R U . . .
C47 C 0.3494(6) 0.9958(4) 0.7960(2) 0.0578(14) Uani 1 1 d . . . . .
C10 C 0.2205(7) 0.9386(6) 0.1115(2) 0.0805(19) Uani 1 1 d . . . . .
H10 H 0.177042 0.972477 0.081847 0.097 Uiso 1 1 calc R U . . .
C67 C 1.0556(7) 0.8380(5) 0.9131(3) 0.0747(17) Uani 1 1 d . . . . .
H67 H 1.112934 0.879985 0.936996 0.090 Uiso 1 1 calc R U . . .
C30 C 0.2854(6) 0.6097(5) 0.90506(19) 0.0666(15) Uani 1 1 d . . . . .
H30 H 0.359486 0.655877 0.912531 0.080 Uiso 1 1 calc R U . . .
C49 C 0.1784(9) 1.1376(7) 0.7950(4) 0.112(3) Uani 1 1 d . . . . .
H49 H 0.128419 1.187379 0.813445 0.135 Uiso 1 1 calc R U . . .
C52 C 0.3757(10) 1.0067(7) 0.9074(3) 0.103(3) Uani 1 1 d . . . . .
H52 H 0.383492 1.009312 0.944699 0.124 Uiso 1 1 calc R U . . .
C61 C 0.6833(5) 0.5897(4) 0.82271(18) 0.0499(11) Uani 1 1 d . . . . .
H61 H 0.625418 0.546214 0.799700 0.060 Uiso 1 1 calc R U . . .
O16 O 0.3541(6) 0.5569(4) 0.4517(2) 0.0262(11) Uani 0.5 1 d . . P A 1
C66 C 1.0785(6) 0.8300(5) 0.8606(2) 0.0671(15) Uani 1 1 d . . . . .
H66 H 1.153664 0.864578 0.849593 0.081 Uiso 1 1 calc R U . . .
C9 C 0.1926(6) 0.9708(5) 0.1605(2) 0.0735(17) Uani 1 1 d . . . . .
H9 H 0.132221 1.027473 0.164238 0.088 Uiso 1 1 calc R U . . .
C26 C -0.0495(6) 0.4023(5) 0.8707(2) 0.0706(17) Uani 1 1 d . . . . .
H26 H -0.096398 0.377696 0.898557 0.085 Uiso 1 1 calc R U . . .
C25 C -0.0906(5) 0.3720(5) 0.8206(2) 0.0630(14) Uani 1 1 d . . . . .
H25 H -0.166387 0.327584 0.814133 0.076 Uiso 1 1 calc R U . . .
O6 O 0.4798(3) 0.7297(2) 0.63921(11) 0.0462(7) Uani 1 1 d . . . . .
O8 O 0.4241(3) 0.6358(2) 0.33944(11) 0.0450(7) Uani 1 1 d . . . . .
C13 C 0.4386(7) 0.7433(6) 0.0447(2) 0.0786(18) Uani 1 1 d . . . . .
H13 H 0.458801 0.723487 0.010326 0.094 Uiso 1 1 calc R U . . .
C50 C 0.2700(7) 1.0705(5) 0.8241(3) 0.0767(19) Uani 1 1 d . . . . .
C39 C 0.2930(9) 0.9764(6) 0.6276(2) 0.114(3) Uani 1 1 d . . . . .
H39 H 0.280030 0.972692 0.590322 0.137 Uiso 1 1 calc R U . . .
C48 C 0.1615(9) 1.1320(7) 0.7429(4) 0.122(3) Uani 1 1 d . . . . .
H48 H 0.097870 1.176855 0.725341 0.146 Uiso 1 1 calc R U . . .
C53 C 0.4560(8) 0.9347(6) 0.8804(2) 0.088(2) Uani 1 1 d . . . . .
H53 H 0.517989 0.890766 0.899506 0.106 Uiso 1 1 calc R U . . .
C3 C 0.0906(9) 0.6967(10) 0.4667(7) 0.045(4) Uani 0.51(3) 1 d D . P A 2
H3 H 0.021722 0.729600 0.445924 0.054 Uiso 0.51(3) 1 calc R U P A 2
O14 O 0.1951(9) 0.7511(14) 0.4726(7) 0.042(3) Uani 0.51(3) 1 d D . P A 2
O13 O 0.0655(13) 0.6039(8) 0.4849(6) 0.026(2) Uani 0.51(3) 1 d D . P A 2


_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 O4 2.426(3) . ?
Th1 O10 2.605(3) . ?
Th1 O9 2.529(3) . ?
Th1 O19 2.520(6) . ?
Th1 O22 2.302(5) . ?
Th1 O21 2.547(6) . ?
Th1 O17 2.534(5) . ?
Th1 O18 2.321(5) . ?
Th1 O20 2.311(6) . ?
Th1 O16 2.328(5) 2_666 ?
Th1 O6 2.476(3) . ?
Th1 O8 2.463(3) 2_666 ?
Th3 O7 2.483(3) . ?
Th3 O5 2.478(3) . ?
Th3 O2 2.536(3) 2_666 ?
Th3 O19 2.550(6) . ?
Th3 O11 2.511(10) . ?
Th3 O22 2.308(5) 2_666 ?
Th3 O15 2.563(5) . ?
Th3 O17 2.489(5) . ?
Th3 O18 2.285(5) . ?
Th3 O20 2.324(5) . ?
Th3 O16 2.309(5) . ?
Th3 O14 2.522(9) . ?
Th2 O23 2.551(3) . ?
Th2 O12 2.531(10) . ?
Th2 O3 2.535(3) . ?
Th2 O1 2.456(3) . ?
Th2 O22 2.258(5) . ?
Th2 O15 2.510(5) . ?
Th2 O21 2.452(5) . ?
Th2 O17 2.485(5) . ?
Th2 O18 2.248(5) . ?
Th2 O20 2.287(6) 2_666 ?
Th2 O16 2.277(5) . ?
Th2 O13 2.540(10) . ?
O4 C21 1.244(4) . ?
O7 C4 1.252(5) . ?
O23 H23A 0.8500 . ?
O23 H23B 0.8500 . ?
O12 C2 1.235(11) . ?
O24 H24A 0.8499 . ?
O24 H24B 0.8500 . ?
O5 C37 1.266(5) . ?
O3 C21 1.280(4) . ?
O10 C54 1.242(5) . ?
O9 C54 1.265(5) . ?
O2 C1 1.242(6) . ?
O1 C1 1.234(5) . ?
C4 C5 1.513(5) . ?
C4 O8 1.246(5) . ?
O19 O20 0.686(6) . ?
C21 C22 1.493(5) . ?
O11 C2 1.227(11) . ?
C37 C38 1.499(5) . ?
C37 O6 1.256(5) . ?
C54 C55 1.503(5) . ?
C5 C6 1.387(6) . ?
C5 C18 1.403(6) . ?
C22 C34 1.418(5) . ?
C22 C23 1.396(6) . ?
C34 C35 1.446(5) . ?
C34 C33 1.430(5) . ?
C6 H6 0.9300 . ?
C6 C7 1.389(6) . ?
C55 C56 1.413(6) . ?
C55 C60 1.391(6) . ?
C18 C19 1.438(6) . ?
C18 C17 1.427(5) . ?
O22 O21 0.730(6) . ?
C23 H23 0.9300 . ?
C23 C72 1.368(6) . ?
C35 H35 0.9300 . ?
C35 C36 1.355(6) . ?
C44 H44 0.9300 . ?
C44 C43 1.422(7) . ?
C44 C45 1.342(6) . ?
C38 C43 1.409(6) . ?
C38 C39 1.375(7) . ?
C43 C42 1.428(6) . ?
O15 O16 0.724(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.349(6) . ?
C56 H56 0.9300 . ?
C56 C57 1.370(6) . ?
C1 H1 0.9300 . ?
C72 H72 0.9300 . ?
C72 C24 1.385(7) . ?
C33 C24 1.419(6) . ?
C33 C32 1.426(6) . ?
C59 C64 1.431(6) . ?
C59 C60 1.408(6) . ?
C59 C65 1.433(7) . ?
C64 C68 1.410(7) . ?
C64 C63 1.433(8) . ?
O17 O18 0.749(6) . ?
C11 C16 1.425(6) . ?
C11 C12 1.422(8) . ?
C11 C10 1.394(9) . ?
C69 H69 0.9300 . ?
C69 C68 1.395(8) . ?
C69 C70 1.384(11) . ?
C60 C61 1.472(6) . ?
C15 C16 1.401(7) . ?
C15 C14 1.402(7) . ?
C15 C20 1.439(7) . ?
C27 C28 1.421(8) . ?
C27 C32 1.409(6) . ?
C27 C26 1.407(9) . ?
C17 C16 1.430(6) . ?
C17 C8 1.408(6) . ?
C71 H71 0.9300 . ?
C71 C63 1.385(7) . ?
C71 C70 1.385(10) . ?
C28 H28 0.9300 . ?
C28 C29 1.374(9) . ?
C36 H36 0.9300 . ?
C36 C31 1.415(6) . ?
C24 C25 1.447(6) . ?
C68 C67 1.430(9) . ?
C32 C31 1.411(7) . ?
C45 H45 0.9300 . ?
C45 C46 1.420(8) . ?
C42 C41 1.419(8) . ?
C42 C47 1.418(7) . ?
C63 C62 1.400(7) . ?
C7 H7 0.9300 . ?
C7 C8 1.379(7) . ?
C8 C9 1.458(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.366(9) . ?
C14 H14 0.9300 . ?
C14 C13 1.377(8) . ?
C65 C57 1.384(7) . ?
C65 C66 1.421(7) . ?
C62 H62 0.9300 . ?
C62 C61 1.336(6) . ?
C20 H20 0.9300 . ?
C31 C30 1.400(6) . ?
C41 C40 1.391(10) . ?
C41 C48 1.463(8) . ?
C57 H57 0.9300 . ?
C46 C47 1.380(8) . ?
C46 C53 1.409(7) . ?
C70 H70 0.9300 . ?
C2 H2 0.9300 . ?
C40 H40 0.9300 . ?
C40 C39 1.378(8) . ?
C29 H29 0.9300 . ?
C29 C30 1.361(9) . ?
C51 H51 0.9300 . ?
C51 C52 1.364(12) . ?
C51 C50 1.387(10) . ?
C47 C50 1.430(7) . ?
C10 H10 0.9300 . ?
C10 C9 1.333(8) . ?
C67 H67 0.9300 . ?
C67 C66 1.357(9) . ?
C30 H30 0.9300 . ?
C49 H49 0.9300 . ?
C49 C50 1.400(11) . ?
C49 C48 1.299(11) . ?
C52 H52 0.9300 . ?
C52 C53 1.400(11) . ?
C61 H61 0.9300 . ?
C66 H66 0.9300 . ?
C9 H9 0.9300 . ?
C26 H26 0.9300 . ?
C26 C25 1.327(8) . ?
C25 H25 0.9300 . ?
C13 H13 0.9300 . ?
C39 H39 0.9300 . ?
C48 H48 0.9300 . ?
C53 H53 0.9300 . ?
C3 H3 0.9300 . ?
C3 O14 1.234(11) . ?
C3 O13 1.241(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Th1 O10 76.93(9) . . ?
O4 Th1 O9 126.68(9) . . ?
O4 Th1 O19 143.15(15) . . ?
O4 Th1 O21 68.10(15) . . ?
O4 Th1 O17 70.38(14) . . ?
O4 Th1 O6 79.98(11) . . ?
O4 Th1 O8 76.79(11) . 2_666 ?
O9 Th1 O10 49.76(9) . . ?
O9 Th1 O21 143.21(14) . . ?
O9 Th1 O17 138.76(14) . . ?
O19 Th1 O10 111.39(15) . . ?
O19 Th1 O9 70.64(15) . . ?
O19 Th1 O21 120.04(19) . . ?
O19 Th1 O17 77.02(18) . . ?
O22 Th1 O4 80.46(16) . . ?
O22 Th1 O10 143.76(16) . . ?
O22 Th1 O9 142.92(16) . . ?
O22 Th1 O19 103.7(2) . . ?
O22 Th1 O21 16.33(14) . . ?
O22 Th1 O17 69.05(18) . . ?
O22 Th1 O18 57.80(19) . . ?
O22 Th1 O20 88.2(2) . . ?
O22 Th1 O16 58.9(2) . 2_666 ?
O22 Th1 O6 135.60(15) . . ?
O22 Th1 O8 79.78(16) . 2_666 ?
O21 Th1 O10 127.71(14) . . ?
O17 Th1 O10 126.89(14) . . ?
O17 Th1 O21 75.84(17) . . ?
O18 Th1 O4 82.32(16) . . ?
O18 Th1 O10 143.70(16) . . ?
O18 Th1 O9 139.82(16) . . ?
O18 Th1 O19 70.3(2) . . ?
O18 Th1 O21 68.28(18) . . ?
O18 Th1 O17 17.03(14) . . ?
O18 Th1 O16 87.7(2) . 2_666 ?
O18 Th1 O6 80.30(15) . . ?
O18 Th1 O8 135.24(15) . 2_666 ?
O20 Th1 O4 140.48(16) . . ?
O20 Th1 O10 126.82(16) . . ?
O20 Th1 O9 83.40(16) . . ?
O20 Th1 O19 15.56(13) . . ?
O20 Th1 O21 104.5(2) . . ?
O20 Th1 O17 70.20(19) . . ?
O20 Th1 O18 60.0(2) . . ?
O20 Th1 O16 58.60(19) . 2_666 ?
O20 Th1 O6 82.32(16) . . ?
O20 Th1 O8 138.25(16) . 2_666 ?
O16 Th1 O4 136.60(15) 2_666 . ?
O16 Th1 O10 127.46(16) 2_666 . ?
O16 Th1 O9 86.31(16) 2_666 . ?
O16 Th1 O19 68.00(18) 2_666 . ?
O16 Th1 O21 68.97(19) 2_666 . ?
O16 Th1 O17 104.8(2) 2_666 . ?
O16 Th1 O6 139.62(15) 2_666 . ?
O16 Th1 O8 81.31(15) 2_666 2_666 ?
O6 Th1 O10 67.06(9) . . ?
O6 Th1 O9 78.92(11) . . ?
O6 Th1 O19 71.65(15) . . ?
O6 Th1 O21 137.28(14) . . ?
O6 Th1 O17 66.91(14) . . ?
O8 Th1 O10 67.76(9) 2_666 . ?
O8 Th1 O9 82.82(11) 2_666 . ?
O8 Th1 O19 140.03(15) 2_666 . ?
O8 Th1 O21 67.27(14) 2_666 . ?
O8 Th1 O17 137.56(14) 2_666 . ?
O8 Th1 O6 132.64(9) 2_666 . ?
O7 Th3 O2 78.49(11) . 2_666 ?
O7 Th3 O19 136.19(15) . . ?
O7 Th3 O11 87.5(5) . . ?
O7 Th3 O15 72.32(14) . . ?
O7 Th3 O17 142.69(14) . . ?
O7 Th3 O14 77.8(4) . . ?
O5 Th3 O7 128.38(9) . . ?
O5 Th3 O2 77.53(11) . 2_666 ?
O5 Th3 O19 71.10(14) . . ?
O5 Th3 O11 77.3(4) . . ?
O5 Th3 O15 140.62(14) . . ?
O5 Th3 O17 70.33(14) . . ?
O5 Th3 O14 87.9(4) . . ?
O2 Th3 O19 67.69(16) 2_666 . ?
O2 Th3 O15 141.62(14) 2_666 . ?
O19 Th3 O15 120.05(18) . . ?
O11 Th3 O2 133.6(4) . 2_666 ?
O11 Th3 O19 136.1(5) . . ?
O11 Th3 O15 70.0(4) . . ?
O22 Th3 O7 81.93(16) 2_666 . ?
O22 Th3 O5 138.43(15) 2_666 . ?
O22 Th3 O2 83.19(16) 2_666 2_666 ?
O22 Th3 O19 67.55(19) 2_666 . ?
O22 Th3 O11 138.7(4) 2_666 . ?
O22 Th3 O15 68.69(18) 2_666 . ?
O22 Th3 O17 103.9(2) 2_666 . ?
O22 Th3 O20 57.9(2) 2_666 . ?
O22 Th3 O16 59.1(2) 2_666 . ?
O17 Th3 O2 138.44(14) . 2_666 ?
O17 Th3 O19 77.27(18) . . ?
O17 Th3 O11 63.5(5) . . ?
O17 Th3 O15 75.68(17) . . ?
O18 Th3 O7 140.33(15) . . ?
O18 Th3 O5 83.64(15) . . ?
O18 Th3 O2 137.55(15) . 2_666 ?
O18 Th3 O19 70.29(19) . . ?
O18 Th3 O11 76.6(5) . . ?
O18 Th3 O22 86.5(2) . 2_666 ?
O18 Th3 O15 68.11(18) . . ?
O18 Th3 O17 17.39(14) . . ?
O18 Th3 O20 60.3(2) . . ?
O18 Th3 O16 57.29(19) . . ?
O20 Th3 O7 136.00(16) . . ?
O20 Th3 O5 82.44(16) . . ?
O20 Th3 O2 79.61(17) . 2_666 ?
O20 Th3 O19 15.29(14) . . ?
O20 Th3 O11 134.0(5) . . ?
O20 Th3 O15 104.8(2) . . ?
O20 Th3 O17 70.82(19) . . ?
O16 Th3 O7 84.51(15) . . ?
O16 Th3 O5 138.52(15) . . ?
O16 Th3 O2 140.48(15) . 2_666 ?
O16 Th3 O19 104.1(2) . . ?
O16 Th3 O11 80.2(4) . . ?
O16 Th3 O15 16.01(14) . . ?
O16 Th3 O17 68.50(18) . . ?
O16 Th3 O20 88.8(2) . . ?
O12 Th2 O23 76.4(4) . . ?
O12 Th2 O3 73.1(4) . . ?
O3 Th2 O23 124.04(9) . . ?
O3 Th2 O13 80.4(3) . . ?
O1 Th2 O23 80.37(12) . . ?
O1 Th2 O12 125.7(3) . . ?
O1 Th2 O3 81.09(12) . . ?
O1 Th2 O15 139.90(15) . . ?
O1 Th2 O17 139.63(15) . . ?
O1 Th2 O13 125.2(3) . . ?
O22 Th2 O23 141.67(14) . . ?
O22 Th2 O12 140.5(4) . . ?
O22 Th2 O3 85.65(15) . . ?
O22 Th2 O1 81.41(17) . . ?
O22 Th2 O15 104.2(2) . . ?
O22 Th2 O21 17.21(15) . . ?
O22 Th2 O17 70.61(18) . . ?
O22 Th2 O20 59.1(2) . 2_666 ?
O22 Th2 O16 87.8(2) . . ?
O15 Th2 O23 70.91(14) . . ?
O15 Th2 O12 74.3(4) . . ?
O15 Th2 O3 138.36(13) . . ?
O21 Th2 O23 140.79(14) . . ?
O21 Th2 O12 141.1(4) . . ?
O21 Th2 O3 73.90(14) . . ?
O21 Th2 O1 67.64(17) . . ?
O21 Th2 O15 121.3(2) . . ?
O21 Th2 O17 78.47(18) . . ?
O17 Th2 O23 138.76(13) . . ?
O17 Th2 O12 70.7(3) . . ?
O17 Th2 O3 68.60(14) . . ?
O17 Th2 O15 76.71(17) . . ?
O18 Th2 O23 139.46(15) . . ?
O18 Th2 O12 84.5(4) . . ?
O18 Th2 O3 82.15(16) . . ?
O18 Th2 O1 138.31(16) . . ?
O18 Th2 O22 59.4(2) . . ?
O18 Th2 O15 69.62(18) . . ?
O18 Th2 O21 71.11(19) . . ?
O18 Th2 O17 17.30(15) . . ?
O18 Th2 O20 89.1(2) . 2_666 ?
O18 Th2 O16 58.2(2) . . ?
O20 Th2 O23 85.05(16) 2_666 . ?
O20 Th2 O12 142.3(4) 2_666 . ?
O20 Th2 O3 142.65(15) 2_666 . ?
O20 Th2 O1 81.74(17) 2_666 . ?
O20 Th2 O15 68.70(19) 2_666 . ?
O20 Th2 O21 68.92(19) 2_666 . ?
O20 Th2 O17 106.4(2) 2_666 . ?
O16 Th2 O23 84.72(16) . . ?
O16 Th2 O12 85.9(4) . . ?
O16 Th2 O3 136.90(14) . . ?
O16 Th2 O1 139.66(15) . . ?
O16 Th2 O15 16.48(14) . . ?
O16 Th2 O21 105.0(2) . . ?
O16 Th2 O17 69.05(18) . . ?
O16 Th2 O20 59.7(2) . 2_666 ?
O13 Th2 O23 68.9(3) . . ?
C21 O4 Th1 143.3(2) . . ?
C4 O7 Th3 134.8(2) . . ?
Th2 O23 H23A 115.9 . . ?
Th2 O23 H23B 91.4 . . ?
H23A O23 H23B 104.5 . . ?
C2 O12 Th2 126.1(9) . . ?
Th3 O24 H24A 108.7 . . ?
Th3 O24 H24B 138.2 . . ?
H24A O24 H24B 104.5 . . ?
C37 O5 Th3 134.4(3) . . ?
C21 O3 Th2 132.4(2) . . ?
C54 O10 Th1 94.0(2) . . ?
C54 O9 Th1 97.0(3) . . ?
C1 O2 Th3 133.2(3) . 2_666 ?
C1 O1 Th2 137.6(3) . . ?
O7 C4 C5 117.8(3) . . ?
O8 C4 O7 124.8(3) . . ?
O8 C4 C5 117.2(3) . . ?
Th1 O19 Th3 101.5(2) . . ?
O20 O19 Th1 64.7(8) . . ?
O20 O19 Th3 63.3(7) . . ?
O4 C21 O3 123.0(3) . . ?
O4 C21 C22 118.9(3) . . ?
O3 C21 C22 118.1(3) . . ?
C2 O11 Th3 140.9(11) . . ?
O5 C37 C38 117.2(4) . . ?
O6 C37 O5 124.0(3) . . ?
O6 C37 C38 118.8(4) . . ?
O10 C54 Th1 61.3(2) . . ?
O10 C54 O9 119.1(4) . . ?
O10 C54 C55 121.3(4) . . ?
O9 C54 Th1 57.9(2) . . ?
O9 C54 C55 119.5(4) . . ?
C55 C54 Th1 173.0(3) . . ?
C6 C5 C4 116.4(4) . . ?
C6 C5 C18 120.4(3) . . ?
C18 C5 C4 122.8(3) . . ?
C34 C22 C21 122.5(3) . . ?
C23 C22 C21 118.1(3) . . ?
C23 C22 C34 119.2(4) . . ?
C22 C34 C35 124.6(3) . . ?
C22 C34 C33 118.5(3) . . ?
C33 C34 C35 116.8(3) . . ?
C5 C6 H6 119.5 . . ?
C5 C6 C7 121.0(4) . . ?
C7 C6 H6 119.5 . . ?
C56 C55 C54 115.6(4) . . ?
C60 C55 C54 124.6(4) . . ?
C60 C55 C56 119.7(4) . . ?
C5 C18 C19 124.5(3) . . ?
C5 C18 C17 118.1(4) . . ?
C17 C18 C19 117.4(4) . . ?
Th1 O22 Th3 117.8(2) . 2_666 ?
Th2 O22 Th1 117.5(2) . . ?
Th2 O22 Th3 119.2(2) . 2_666 ?
O21 O22 Th1 101.3(7) . . ?
O21 O22 Th3 95.6(7) . 2_666 ?
O21 O22 Th2 96.6(7) . . ?
C22 C23 H23 119.0 . . ?
C72 C23 C22 122.0(4) . . ?
C72 C23 H23 119.0 . . ?
C34 C35 H35 119.3 . . ?
C36 C35 C34 121.3(4) . . ?
C36 C35 H35 119.3 . . ?
C43 C44 H44 119.1 . . ?
C45 C44 H44 119.1 . . ?
C45 C44 C43 121.7(5) . . ?
C43 C38 C37 124.3(4) . . ?
C39 C38 C37 115.9(4) . . ?
C39 C38 C43 119.6(4) . . ?
C44 C43 C42 116.6(4) . . ?
C38 C43 C44 124.3(4) . . ?
C38 C43 C42 119.1(4) . . ?
Th2 O15 Th3 101.45(18) . . ?
O16 O15 Th3 61.7(6) . . ?
O16 O15 Th2 63.2(6) . . ?
C18 C19 H19 119.0 . . ?
C20 C19 C18 121.9(4) . . ?
C20 C19 H19 119.0 . . ?
C55 C56 H56 120.0 . . ?
C57 C56 C55 120.0(4) . . ?
C57 C56 H56 120.0 . . ?
Th2 O21 Th1 102.4(2) . . ?
O22 O21 Th1 62.4(6) . . ?
O22 O21 Th2 66.1(7) . . ?
O2 C1 H1 115.6 . . ?
O1 C1 O2 128.8(4) . . ?
O1 C1 H1 115.6 . . ?
C23 C72 H72 119.7 . . ?
C23 C72 C24 120.6(4) . . ?
C24 C72 H72 119.7 . . ?
C24 C33 C34 119.8(4) . . ?
C24 C33 C32 119.1(4) . . ?
C32 C33 C34 121.1(4) . . ?
C64 C59 C65 118.3(4) . . ?
C60 C59 C64 121.4(5) . . ?
C60 C59 C65 120.4(4) . . ?
C59 C64 C63 119.2(4) . . ?
C68 C64 C59 121.4(5) . . ?
C68 C64 C63 119.4(5) . . ?
Th3 O17 Th1 102.8(2) . . ?
Th2 O17 Th1 101.90(19) . . ?
Th2 O17 Th3 104.25(19) . . ?
O18 O17 Th1 65.1(6) . . ?
O18 O17 Th3 65.7(6) . . ?
O18 O17 Th2 63.1(6) . . ?
C12 C11 C16 117.6(5) . . ?
C10 C11 C16 119.1(5) . . ?
C10 C11 C12 123.2(5) . . ?
C68 C69 H69 120.4 . . ?
C70 C69 H69 120.4 . . ?
C70 C69 C68 119.1(6) . . ?
C55 C60 C59 119.7(4) . . ?
C55 C60 C61 122.8(4) . . ?
C59 C60 C61 117.5(4) . . ?
C16 C15 C14 120.3(5) . . ?
C16 C15 C20 118.2(4) . . ?
C14 C15 C20 121.5(5) . . ?
C32 C27 C28 117.8(6) . . ?
C26 C27 C28 122.9(5) . . ?
C26 C27 C32 119.3(5) . . ?
C18 C17 C16 120.1(4) . . ?
C8 C17 C18 120.1(4) . . ?
C8 C17 C16 119.7(4) . . ?
C63 C71 H71 119.8 . . ?
C63 C71 C70 120.3(7) . . ?
C70 C71 H71 119.8 . . ?
C27 C28 H28 119.1 . . ?
C29 C28 C27 121.7(5) . . ?
C29 C28 H28 119.1 . . ?
C35 C36 H36 118.9 . . ?
C35 C36 C31 122.2(4) . . ?
C31 C36 H36 118.9 . . ?
C72 C24 C33 119.6(4) . . ?
C72 C24 C25 122.5(5) . . ?
C33 C24 C25 117.9(4) . . ?
C64 C68 C67 118.6(5) . . ?
C69 C68 C64 120.2(7) . . ?
C69 C68 C67 121.2(6) . . ?
C27 C32 C33 120.3(5) . . ?
C27 C32 C31 120.1(4) . . ?
C31 C32 C33 119.6(4) . . ?
Th3 O18 Th1 116.9(2) . . ?
Th2 O18 Th1 117.1(2) . . ?
Th2 O18 Th3 120.0(2) . . ?
O17 O18 Th1 97.9(6) . . ?
O17 O18 Th3 96.9(7) . . ?
O17 O18 Th2 99.6(7) . . ?
C11 C16 C17 119.6(4) . . ?
C15 C16 C11 119.7(4) . . ?
C15 C16 C17 120.7(4) . . ?
C44 C45 H45 119.0 . . ?
C44 C45 C46 122.1(5) . . ?
C46 C45 H45 119.0 . . ?
C41 C42 C43 119.3(5) . . ?
C47 C42 C43 120.7(5) . . ?
C47 C42 C41 120.0(5) . . ?
C71 C63 C64 118.9(5) . . ?
C71 C63 C62 123.7(6) . . ?
C62 C63 C64 117.3(4) . . ?
C6 C7 H7 119.9 . . ?
C8 C7 C6 120.1(4) . . ?
C8 C7 H7 119.9 . . ?
C17 C8 C9 118.1(5) . . ?
C7 C8 C17 120.0(4) . . ?
C7 C8 C9 121.9(5) . . ?
C11 C12 H12 119.3 . . ?
C13 C12 C11 121.5(5) . . ?
C13 C12 H12 119.3 . . ?
C15 C14 H14 120.0 . . ?
C13 C14 C15 119.9(6) . . ?
C13 C14 H14 120.0 . . ?
C57 C65 C59 117.7(4) . . ?
C57 C65 C66 123.5(5) . . ?
C66 C65 C59 118.8(5) . . ?
C63 C62 H62 117.4 . . ?
C61 C62 C63 125.3(5) . . ?
C61 C62 H62 117.4 . . ?
C19 C20 C15 121.5(5) . . ?
C19 C20 H20 119.3 . . ?
C15 C20 H20 119.3 . . ?
C32 C31 C36 118.9(4) . . ?
C30 C31 C36 122.4(5) . . ?
C30 C31 C32 118.7(5) . . ?
C42 C41 C48 116.8(6) . . ?
C40 C41 C42 119.8(5) . . ?
C40 C41 C48 123.4(7) . . ?
C56 C57 C65 122.5(5) . . ?
C56 C57 H57 118.7 . . ?
C65 C57 H57 118.7 . . ?
C47 C46 C45 118.4(4) . . ?
C47 C46 C53 119.9(6) . . ?
C53 C46 C45 121.6(6) . . ?
C69 C70 C71 121.9(6) . . ?
C69 C70 H70 119.0 . . ?
C71 C70 H70 119.0 . . ?
O12 C2 H2 114.8 . . ?
O11 C2 O12 130.5(11) . . ?
O11 C2 H2 114.8 . . ?
C41 C40 H40 120.1 . . ?
C39 C40 C41 119.8(6) . . ?
C39 C40 H40 120.1 . . ?
C28 C29 H29 120.2 . . ?
C30 C29 C28 119.5(5) . . ?
C30 C29 H29 120.2 . . ?
Th1 O20 Th3 115.7(2) . . ?
Th2 O20 Th1 118.3(2) 2_666 . ?
Th2 O20 Th3 117.3(2) 2_666 . ?
O19 O20 Th1 99.8(8) . . ?
O19 O20 Th3 101.4(8) . . ?
O19 O20 Th2 98.5(9) . 2_666 ?
C52 C51 H51 119.3 . . ?
C52 C51 C50 121.4(7) . . ?
C50 C51 H51 119.3 . . ?
C42 C47 C50 119.3(6) . . ?
C46 C47 C42 120.3(4) . . ?
C46 C47 C50 120.5(5) . . ?
C11 C10 H10 118.8 . . ?
C9 C10 C11 122.4(5) . . ?
C9 C10 H10 118.8 . . ?
C68 C67 H67 119.8 . . ?
C66 C67 C68 120.5(5) . . ?
C66 C67 H67 119.8 . . ?
C31 C30 H30 119.0 . . ?
C29 C30 C31 122.1(6) . . ?
C29 C30 H30 119.0 . . ?
C50 C49 H49 119.2 . . ?
C48 C49 H49 119.2 . . ?
C48 C49 C50 121.6(6) . . ?
C51 C52 H52 119.5 . . ?
C51 C52 C53 121.1(6) . . ?
C53 C52 H52 119.5 . . ?
C60 C61 H61 120.5 . . ?
C62 C61 C60 119.1(4) . . ?
C62 C61 H61 120.5 . . ?
Th3 O16 Th1 116.7(2) . 2_666 ?
Th2 O16 Th1 118.0(2) . 2_666 ?
Th2 O16 Th3 117.8(2) . . ?
O15 O16 Th1 94.7(6) . 2_666 ?
O15 O16 Th3 102.3(7) . . ?
O15 O16 Th2 100.3(7) . . ?
C65 C66 H66 118.8 . . ?
C67 C66 C65 122.4(6) . . ?
C67 C66 H66 118.8 . . ?
C8 C9 H9 119.5 . . ?
C10 C9 C8 121.0(5) . . ?
C10 C9 H9 119.5 . . ?
C27 C26 H26 119.3 . . ?
C25 C26 C27 121.5(5) . . ?
C25 C26 H26 119.3 . . ?
C24 C25 H25 119.0 . . ?
C26 C25 C24 122.0(5) . . ?
C26 C25 H25 119.0 . . ?
C37 O6 Th1 138.9(2) . . ?
C4 O8 Th1 141.4(2) . 2_666 ?
C12 C13 C14 121.0(5) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 H13 119.5 . . ?
C51 C50 C47 118.2(7) . . ?
C51 C50 C49 122.2(7) . . ?
C49 C50 C47 119.5(6) . . ?
C38 C39 C40 122.4(6) . . ?
C38 C39 H39 118.8 . . ?
C40 C39 H39 118.8 . . ?
C41 C48 H48 118.6 . . ?
C49 C48 C41 122.8(8) . . ?
C49 C48 H48 118.6 . . ?
C46 C53 H53 120.5 . . ?
C52 C53 C46 118.9(8) . . ?
C52 C53 H53 120.5 . . ?
O14 C3 H3 115.8 . . ?
O14 C3 O13 128.5(12) . . ?
O13 C3 H3 115.8 . . ?
C3 O14 Th3 141.2(11) . . ?
C3 O13 Th2 124.7(9) . . ?

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
Th1 O4 C21 O3 2.0(7) . . . . ?
Th1 O4 C21 C22 179.1(3) . . . . ?
Th1 O10 C54 O9 -4.0(4) . . . . ?
Th1 O10 C54 C55 172.5(3) . . . . ?
Th1 O9 C54 O10 4.2(4) . . . . ?
Th1 O9 C54 C55 -172.5(3) . . . . ?
Th1 O19 O20 Th3 118.9(5) . . . . ?
Th1 O19 O20 Th2 -120.8(4) . . . 2_666 ?
Th1 O22 O21 Th2 119.8(4) . . . . ?
Th1 O17 O18 Th3 -118.5(4) . . . . ?
Th1 O17 O18 Th2 119.4(4) . . . . ?
Th3 O7 C4 C5 173.7(3) . . . . ?
Th3 O7 C4 O8 -2.4(7) . . . . ?
Th3 O5 C37 C38 -153.0(3) . . . . ?
Th3 O5 C37 O6 23.9(7) . . . . ?
Th3 O2 C1 O1 5.8(11) 2_666 . . . ?
Th3 O19 O20 Th1 -118.9(5) . . . . ?
Th3 O19 O20 Th2 120.2(5) . . . 2_666 ?
Th3 O11 C2 O12 -16(3) . . . . ?
Th3 O22 O21 Th1 119.8(4) 2_666 . . . ?
Th3 O22 O21 Th2 -120.3(3) 2_666 . . . ?
Th3 O15 O16 Th1 -118.7(4) . . . 2_666 ?
Th3 O15 O16 Th2 121.7(4) . . . . ?
Th3 O17 O18 Th1 118.5(4) . . . . ?
Th3 O17 O18 Th2 -122.1(4) . . . . ?
Th2 O12 C2 O11 19(2) . . . . ?
Th2 O3 C21 O4 12.1(6) . . . . ?
Th2 O3 C21 C22 -165.0(2) . . . . ?
Th2 O1 C1 O2 4.4(12) . . . . ?
Th2 O22 O21 Th1 -119.8(4) . . . . ?
Th2 O15 O16 Th1 119.6(4) . . . 2_666 ?
Th2 O15 O16 Th3 -121.7(4) . . . . ?
Th2 O17 O18 Th1 -119.4(4) . . . . ?
Th2 O17 O18 Th3 122.1(4) . . . . ?
O4 C21 C22 C34 21.3(5) . . . . ?
O4 C21 C22 C23 -154.3(4) . . . . ?
O7 C4 C5 C6 -31.2(6) . . . . ?
O7 C4 C5 C18 155.3(4) . . . . ?
O7 C4 O8 Th1 0.2(8) . . . 2_666 ?
O5 C37 C38 C43 -160.8(5) . . . . ?
O5 C37 C38 C39 24.2(8) . . . . ?
O5 C37 O6 Th1 -17.7(8) . . . . ?
O3 C21 C22 C34 -161.4(3) . . . . ?
O3 C21 C22 C23 23.0(5) . . . . ?
O10 C54 C55 C56 -163.5(4) . . . . ?
O10 C54 C55 C60 13.5(6) . . . . ?
O9 C54 C55 C56 13.1(6) . . . . ?
O9 C54 C55 C60 -170.0(4) . . . . ?
C4 C5 C6 C7 -169.1(5) . . . . ?
C4 C5 C18 C19 -12.1(7) . . . . ?
C4 C5 C18 C17 169.0(4) . . . . ?
C21 C22 C34 C35 11.2(6) . . . . ?
C21 C22 C34 C33 -170.9(3) . . . . ?
C21 C22 C23 C72 173.2(4) . . . . ?
C37 C38 C43 C44 9.7(8) . . . . ?
C37 C38 C43 C42 -172.7(5) . . . . ?
C37 C38 C39 C40 173.7(9) . . . . ?
C54 C55 C56 C57 175.2(4) . . . . ?
C54 C55 C60 C59 -173.0(4) . . . . ?
C54 C55 C60 C61 7.8(6) . . . . ?
C5 C4 O8 Th1 -175.9(3) . . . 2_666 ?
C5 C6 C7 C8 -1.0(9) . . . . ?
C5 C18 C19 C20 179.2(5) . . . . ?
C5 C18 C17 C16 -176.3(4) . . . . ?
C5 C18 C17 C8 0.5(6) . . . . ?
C22 C34 C35 C36 -179.2(4) . . . . ?
C22 C34 C33 C24 -2.9(5) . . . . ?
C22 C34 C33 C32 177.7(3) . . . . ?
C22 C23 C72 C24 -1.5(8) . . . . ?
C34 C22 C23 C72 -2.5(7) . . . . ?
C34 C35 C36 C31 0.1(7) . . . . ?
C34 C33 C24 C72 -1.0(6) . . . . ?
C34 C33 C24 C25 178.8(4) . . . . ?
C34 C33 C32 C27 -178.9(4) . . . . ?
C34 C33 C32 C31 2.6(6) . . . . ?
C6 C5 C18 C19 174.6(4) . . . . ?
C6 C5 C18 C17 -4.2(6) . . . . ?
C6 C7 C8 C17 -2.7(9) . . . . ?
C6 C7 C8 C9 177.0(6) . . . . ?
C55 C56 C57 C65 -0.5(7) . . . . ?
C55 C60 C61 C62 -177.6(4) . . . . ?
C18 C5 C6 C7 4.6(7) . . . . ?
C18 C19 C20 C15 -2.1(8) . . . . ?
C18 C17 C16 C11 175.0(4) . . . . ?
C18 C17 C16 C15 -3.6(7) . . . . ?
C18 C17 C8 C7 3.0(8) . . . . ?
C18 C17 C8 C9 -176.8(5) . . . . ?
C23 C22 C34 C35 -173.3(4) . . . . ?
C23 C22 C34 C33 4.7(5) . . . . ?
C23 C72 C24 C33 3.3(7) . . . . ?
C23 C72 C24 C25 -176.5(5) . . . . ?
C35 C34 C33 C24 175.1(4) . . . . ?
C35 C34 C33 C32 -4.2(5) . . . . ?
C35 C36 C31 C32 -1.8(7) . . . . ?
C35 C36 C31 C30 178.6(5) . . . . ?
C44 C43 C42 C41 177.5(6) . . . . ?
C44 C43 C42 C47 -4.5(7) . . . . ?
C44 C45 C46 C47 -4.2(8) . . . . ?
C44 C45 C46 C53 176.2(5) . . . . ?
C38 C37 O6 Th1 159.2(4) . . . . ?
C38 C43 C42 C41 -0.2(8) . . . . ?
C38 C43 C42 C47 177.8(5) . . . . ?
C43 C44 C45 C46 2.2(8) . . . . ?
C43 C38 C39 C40 -1.6(14) . . . . ?
C43 C42 C41 C40 -2.3(12) . . . . ?
C43 C42 C41 C48 177.1(7) . . . . ?
C43 C42 C47 C46 2.5(8) . . . . ?
C43 C42 C47 C50 -177.2(5) . . . . ?
C19 C18 C17 C16 4.8(6) . . . . ?
C19 C18 C17 C8 -178.4(4) . . . . ?
C56 C55 C60 C59 3.9(6) . . . . ?
C56 C55 C60 C61 -175.4(4) . . . . ?
C72 C24 C25 C26 -179.7(5) . . . . ?
C33 C34 C35 C36 2.9(6) . . . . ?
C33 C24 C25 C26 0.6(8) . . . . ?
C33 C32 C31 C36 0.4(6) . . . . ?
C33 C32 C31 C30 -179.9(4) . . . . ?
C59 C64 C68 C69 178.5(5) . . . . ?
C59 C64 C68 C67 -1.6(7) . . . . ?
C59 C64 C63 C71 -179.6(4) . . . . ?
C59 C64 C63 C62 1.2(7) . . . . ?
C59 C60 C61 C62 3.1(7) . . . . ?
C59 C65 C57 C56 1.0(7) . . . . ?
C59 C65 C66 C67 -3.0(8) . . . . ?
C64 C59 C60 C55 175.5(4) . . . . ?
C64 C59 C60 C61 -5.2(6) . . . . ?
C64 C59 C65 C57 -178.0(4) . . . . ?
C64 C59 C65 C66 1.1(6) . . . . ?
C64 C68 C67 C66 -0.2(9) . . . . ?
C64 C63 C62 C61 -3.4(8) . . . . ?
C11 C12 C13 C14 0.4(10) . . . . ?
C11 C10 C9 C8 -1.6(11) . . . . ?
C69 C68 C67 C66 179.7(6) . . . . ?
C60 C55 C56 C57 -2.0(7) . . . . ?
C60 C59 C64 C68 -177.8(4) . . . . ?
C60 C59 C64 C63 3.1(6) . . . . ?
C60 C59 C65 C57 0.9(6) . . . . ?
C60 C59 C65 C66 -180.0(4) . . . . ?
C15 C14 C13 C12 -0.3(10) . . . . ?
C27 C28 C29 C30 1.2(10) . . . . ?
C27 C32 C31 C36 -178.1(4) . . . . ?
C27 C32 C31 C30 1.6(6) . . . . ?
C27 C26 C25 C24 0.9(9) . . . . ?
C17 C18 C19 C20 -2.0(7) . . . . ?
C17 C8 C9 C10 1.7(9) . . . . ?
C71 C63 C62 C61 177.4(5) . . . . ?
C28 C27 C32 C33 -179.3(4) . . . . ?
C28 C27 C32 C31 -0.8(7) . . . . ?
C28 C27 C26 C25 177.9(5) . . . . ?
C28 C29 C30 C31 -0.4(10) . . . . ?
C36 C31 C30 C29 178.7(5) . . . . ?
C24 C33 C32 C27 1.8(6) . . . . ?
C24 C33 C32 C31 -176.7(4) . . . . ?
C68 C64 C63 C71 1.3(7) . . . . ?
C68 C64 C63 C62 -178.0(5) . . . . ?
C68 C69 C70 C71 -0.1(11) . . . . ?
C68 C67 C66 C65 2.5(9) . . . . ?
C32 C33 C24 C72 178.3(4) . . . . ?
C32 C33 C24 C25 -1.9(6) . . . . ?
C32 C27 C28 C29 -0.6(8) . . . . ?
C32 C27 C26 C25 -1.0(8) . . . . ?
C32 C31 C30 C29 -0.9(8) . . . . ?
C16 C11 C12 C13 0.4(9) . . . . ?
C16 C11 C10 C9 -0.2(10) . . . . ?
C16 C15 C14 C13 -0.6(9) . . . . ?
C16 C15 C20 C19 3.4(8) . . . . ?
C16 C17 C8 C7 179.8(5) . . . . ?
C16 C17 C8 C9 0.0(7) . . . . ?
C45 C44 C43 C38 179.8(5) . . . . ?
C45 C44 C43 C42 2.2(7) . . . . ?
C45 C46 C47 C42 1.8(7) . . . . ?
C45 C46 C47 C50 -178.5(5) . . . . ?
C45 C46 C53 C52 179.8(6) . . . . ?
C42 C41 C40 C39 2.9(16) . . . . ?
C42 C41 C48 C49 1.3(15) . . . . ?
C42 C47 C50 C51 178.3(5) . . . . ?
C42 C47 C50 C49 -1.1(9) . . . . ?
C63 C64 C68 C69 -2.4(8) . . . . ?
C63 C64 C68 C67 177.5(5) . . . . ?
C63 C71 C70 C69 -1.0(11) . . . . ?
C63 C62 C61 C60 1.2(8) . . . . ?
C7 C8 C9 C10 -178.1(7) . . . . ?
C8 C17 C16 C11 -1.8(7) . . . . ?
C8 C17 C16 C15 179.6(5) . . . . ?
C12 C11 C16 C15 -1.2(7) . . . . ?
C12 C11 C16 C17 -179.9(5) . . . . ?
C12 C11 C10 C9 -178.3(7) . . . . ?
C14 C15 C16 C11 1.4(7) . . . . ?
C14 C15 C16 C17 -180.0(5) . . . . ?
C14 C15 C20 C19 -177.1(5) . . . . ?
C65 C59 C64 C68 1.1(6) . . . . ?
C65 C59 C64 C63 -178.0(4) . . . . ?
C65 C59 C60 C55 -3.4(6) . . . . ?
C65 C59 C60 C61 175.9(4) . . . . ?
C20 C15 C16 C11 -179.1(5) . . . . ?
C20 C15 C16 C17 -0.5(7) . . . . ?
C20 C15 C14 C13 179.9(6) . . . . ?
C41 C42 C47 C46 -179.5(6) . . . . ?
C41 C42 C47 C50 0.8(8) . . . . ?
C41 C40 C39 C38 -1.0(17) . . . . ?
C57 C65 C66 C67 176.1(5) . . . . ?
C46 C47 C50 C51 -1.4(8) . . . . ?
C46 C47 C50 C49 179.2(6) . . . . ?
C70 C69 C68 C64 1.8(9) . . . . ?
C70 C69 C68 C67 -178.2(6) . . . . ?
C70 C71 C63 C64 0.4(9) . . . . ?
C70 C71 C63 C62 179.6(6) . . . . ?
C40 C41 C48 C49 -179.3(11) . . . . ?
C51 C52 C53 C46 -1.2(11) . . . . ?
C47 C42 C41 C40 179.7(8) . . . . ?
C47 C42 C41 C48 -0.9(11) . . . . ?
C47 C46 C53 C52 0.2(9) . . . . ?
C10 C11 C16 C15 -179.4(5) . . . . ?
C10 C11 C16 C17 1.9(8) . . . . ?
C10 C11 C12 C13 178.5(6) . . . . ?
C52 C51 C50 C47 0.5(10) . . . . ?
C52 C51 C50 C49 179.8(8) . . . . ?
C66 C65 C57 C56 -178.0(5) . . . . ?
C26 C27 C28 C29 -179.5(6) . . . . ?
C26 C27 C32 C33 -0.4(7) . . . . ?
C26 C27 C32 C31 178.1(4) . . . . ?
O6 C37 C38 C43 22.0(8) . . . . ?
O6 C37 C38 C39 -153.0(6) . . . . ?
O8 C4 C5 C6 145.2(4) . . . . ?
O8 C4 C5 C18 -28.3(6) . . . . ?
C50 C51 C52 C53 0.8(12) . . . . ?
C50 C49 C48 C41 -1.6(16) . . . . ?
C39 C38 C43 C44 -175.4(7) . . . . ?
C39 C38 C43 C42 2.2(9) . . . . ?
C48 C41 C40 C39 -176.5(10) . . . . ?
C48 C49 C50 C51 -177.8(9) . . . . ?
C48 C49 C50 C47 1.5(13) . . . . ?
C53 C46 C47 C42 -178.6(5) . . . . ?
C53 C46 C47 C50 1.1(8) . . . . ?
O14 C3 O13 Th2 -29(2) . . . . ?
O13 C3 O14 Th3 31(2) . . . . ?

_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 0.000 0.000 0.500 224.8 67.3 ?
2 0.500 0.500 1.000 12.1 2.7 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_original_sample_id Th-pca
_olex2_submission_special_instructions 'No special instructions were received'
