#------------------------------------------------------------------------------
#$Date: 2025-03-04 21:43:46 +0200 (Tue, 04 Mar 2025) $
#$Revision: 298187 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/96/7249690.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7249690
loop_
_publ_author_name
'McCusker, Thomas L.'
'Vanagas, Nicole A.'
'Szymanowski, Jennifer E. S.'
'Surbella, Robert G.'
'Bertke, Jeffery A.'
'Arteaga, Ana'
'Knope, Karah E.'
_publ_section_title
;
 Elucidating trends in synthesis and structural periodicity in a series of
 tetravalent actinide--oxo hexamers
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              507
_journal_page_last               515
_journal_paper_doi               10.1039/D4CE01042F
_journal_volume                  27
_journal_year                    2025
_chemical_formula_moiety         'C84 H60 O38 Th6'
_chemical_formula_sum            'C84 H60 O38 Th6'
_chemical_formula_weight         3069.56
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     intrinsic
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-09-30 deposited with the CCDC.	2024-12-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 134.903(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   24.309(3)
_cell_length_b                   17.216(2)
_cell_length_c                   17.1830(19)
_cell_measurement_reflns_used    9316
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.36
_cell_measurement_theta_min      2.91
_cell_volume                     5093.5(11)
_computing_cell_refinement       'SAINT V8.37A (Bruker, 2005)'
_computing_data_collection       'APEX3 V2016.5-0 (Bruker, 2016)'
_computing_data_reduction
; 
SAINT V8.37A, XPREP v2014/2, SADABS V2016/2 (Bruker, 2016) 
;
_computing_molecular_graphics    'SHELXLE v932 (Hubschle, 2011)'
_computing_publication_material  'XCIF V2014-2 (Bruker, 2014)'
_computing_structure_refinement  'SHELX-2018-3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELX-2014-5 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Quest/Photon 100'
_diffrn_measurement_method       'profile data from φ and ω scans'
_diffrn_radiation_monochromator  'multilayer mirrors'
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0799
_diffrn_reflns_av_unetI/netI     0.0232
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            140529
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.320
_diffrn_reflns_theta_min         2.366
_exptl_absorpt_coefficient_mu    8.805
_exptl_absorpt_correction_T_max  0.20292
_exptl_absorpt_correction_T_min  0.05827
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2016/2 (Bruker, 2016)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.001
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2816
_exptl_crystal_size_max          0.629
_exptl_crystal_size_mid          0.499
_exptl_crystal_size_min          0.202
_refine_diff_density_max         1.402
_refine_diff_density_min         -1.192
_refine_diff_density_rms         0.222
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.241
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     485
_refine_ls_number_reflns         6514
_refine_ls_number_restraints     1303
_refine_ls_restrained_S_all      1.169
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0352
_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)+(0.0271P)²+122.1121P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0988
_refine_ls_wR_factor_ref         0.0996
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6237
_reflns_number_total             6514
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce01042f2.cif
_cod_data_source_block           B22272_0m_a
_cod_depositor_comments
'Adding full bibliography for 7249690--7249692.cif.'
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               7249690
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_min   0.072
_shelx_estimated_absorpt_t_max   0.269
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'
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 0.500000 0.33785(2) 0.500000 0.01976(8) Uani 1 2 d S T P . .
Th2 Th 0.66207(2) 0.500000 0.66207(3) 0.01980(8) Uani 1 2 d DS T P . .
Th3 Th 0.49998(2) 0.500000 0.66208(3) 0.01977(8) Uani 1 2 d DS T P . .
O1 O 0.5894(6) 0.4102(6) 0.6789(9) 0.0209(18) Uani 0.5 1 d . U P A 1
O1B O 0.5663(6) 0.4344(6) 0.6324(8) 0.0197(18) Uani 0.5 1 d . U P A 2
O2 O 0.4327(6) 0.4332(6) 0.4999(8) 0.0215(19) Uani 0.5 1 d . U P A 1
O2B O 0.4107(6) 0.4093(7) 0.5003(9) 0.025(2) Uani 0.5 1 d . U P A 2
O3 O 0.3691(7) 0.2792(10) 0.3549(11) 0.037(3) Uani 0.5 1 d D U P A 1
O4 O 0.2750(11) 0.3693(7) 0.2828(19) 0.036(3) Uani 0.5 1 d D U P A 1
C1 C 0.2991(9) 0.3025(9) 0.3245(15) 0.043(2) Uani 0.5 1 d D U P A 1
C2 C 0.2421(8) 0.2546(9) 0.3075(14) 0.061(3) Uani 0.5 1 d DG U P A 1
C3 C 0.1642(8) 0.2756(10) 0.2273(14) 0.083(5) Uani 0.5 1 d DG U P A 1
H3 H 0.147976 0.317786 0.179405 0.100 Uiso 0.5 1 calc R U P A 1
C4 C 0.1100(7) 0.2347(12) 0.2170(15) 0.087(5) Uani 0.5 1 d DG U P A 1
H4 H 0.056762 0.249087 0.162161 0.104 Uiso 0.5 1 calc R U P A 1
C5 C 0.1337(10) 0.1730(11) 0.2870(17) 0.092(5) Uani 0.5 1 d DG U P A 1
H5 H 0.096717 0.145063 0.280034 0.110 Uiso 0.5 1 calc R U P A 1
C6 C 0.2117(11) 0.1520(10) 0.3673(16) 0.088(5) Uani 0.5 1 d DG U P A 1
H6 H 0.227887 0.109739 0.415151 0.106 Uiso 0.5 1 calc R U P A 1
C7 C 0.2658(8) 0.1928(10) 0.3775(14) 0.082(5) Uani 0.5 1 d DG U P A 1
H7 H 0.319103 0.178438 0.432397 0.098 Uiso 0.5 1 calc R U P A 1
O3B O 0.3684(7) 0.2777(10) 0.3828(9) 0.037(3) Uani 0.5 1 d D U P B 2
O4B O 0.2773(11) 0.3706(8) 0.2685(18) 0.039(4) Uani 0.5 1 d D U P B 2
C1B C 0.2992(9) 0.3029(9) 0.2737(12) 0.042(3) Uani 0.5 1 d D U P B 2
C2B C 0.2423(8) 0.2559(9) 0.1759(11) 0.061(4) Uani 0.5 1 d DG U P B 2
C3B C 0.1642(9) 0.2762(9) 0.1005(13) 0.082(5) Uani 0.5 1 d DG U P B 2
H3B H 0.147621 0.318295 0.115542 0.099 Uiso 0.5 1 calc R U P B 2
C4B C 0.1103(7) 0.2348(12) 0.0030(12) 0.088(5) Uani 0.5 1 d DG U P B 2
H4B H 0.056912 0.248645 -0.048622 0.106 Uiso 0.5 1 calc R U P B 2
C5B C 0.1345(10) 0.1731(11) -0.0191(12) 0.092(5) Uani 0.5 1 d DG U P B 2
H5B H 0.097675 0.144835 -0.085749 0.110 Uiso 0.5 1 calc R U P B 2
C6B C 0.2126(11) 0.1528(10) 0.0564(15) 0.088(5) Uani 0.5 1 d DG U P B 2
H6B H 0.229149 0.110674 0.041286 0.106 Uiso 0.5 1 calc R U P B 2
C7B C 0.2665(8) 0.1942(10) 0.1539(13) 0.081(5) Uani 0.5 1 d DG U P B 2
H7B H 0.319859 0.180324 0.205450 0.097 Uiso 0.5 1 calc R U P B 2
O5 O 0.4952(14) 0.2752(13) 0.6247(15) 0.043(3) Uani 0.5 1 d D U P A 1
O6 O 0.4914(11) 0.3678(8) 0.7126(15) 0.046(3) Uani 0.5 1 d D U P A 1
C8 C 0.5256(10) 0.3010(8) 0.7228(12) 0.048(3) Uani 0.5 1 d D U P A 1
C9 C 0.5649(9) 0.2434(7) 0.8103(10) 0.063(3) Uani 0.5 1 d DG U P A 1
C10 C 0.5638(10) 0.1657(8) 0.7872(11) 0.085(5) Uani 0.5 1 d DG U P A 1
H10 H 0.531962 0.149392 0.713313 0.102 Uiso 0.5 1 calc R U P A 1
C11 C 0.6093(12) 0.1119(7) 0.8721(15) 0.092(5) Uani 0.5 1 d DG U P A 1
H11 H 0.608512 0.058854 0.856336 0.110 Uiso 0.5 1 calc R U P A 1
C12 C 0.6558(11) 0.1358(10) 0.9802(13) 0.093(5) Uani 0.5 1 d DG U P A 1
H12 H 0.686917 0.099079 1.038310 0.111 Uiso 0.5 1 calc R U P A 1
C13 C 0.6569(10) 0.2135(11) 1.0034(10) 0.087(5) Uani 0.5 1 d DG U P A 1
H13 H 0.688771 0.229843 1.077261 0.104 Uiso 0.5 1 calc R U P A 1
C14 C 0.6115(11) 0.2673(8) 0.9184(12) 0.081(5) Uani 0.5 1 d DG U P A 1
H14 H 0.612223 0.320383 0.934239 0.097 Uiso 0.5 1 calc R U P A 1
O5B O 0.5046(14) 0.2760(13) 0.6342(17) 0.044(3) Uani 0.5 1 d D U P A 2
O6B O 0.5092(11) 0.3677(8) 0.7317(16) 0.049(3) Uani 0.5 1 d D U P A 2
C8B C 0.4755(11) 0.3007(8) 0.6738(15) 0.050(2) Uani 0.5 1 d D U P A 2
C9B C 0.4350(9) 0.2432(8) 0.6807(15) 0.067(3) Uani 0.5 1 d DG U P A 2
C10B C 0.4375(10) 0.1654(8) 0.6621(16) 0.086(5) Uani 0.5 1 d DG U P A 2
H10B H 0.470071 0.149101 0.652987 0.103 Uiso 0.5 1 calc R U P A 2
C11B C 0.3925(12) 0.1113(7) 0.6567(18) 0.093(5) Uani 0.5 1 d DG U P A 2
H11B H 0.394202 0.058050 0.643880 0.112 Uiso 0.5 1 calc R U P A 2
C12B C 0.3448(11) 0.1350(10) 0.6699(18) 0.098(5) Uani 0.5 1 d DG U P A 2
H12B H 0.314047 0.098083 0.666231 0.117 Uiso 0.5 1 calc R U P A 2
C13B C 0.3423(10) 0.2129(11) 0.6886(17) 0.089(5) Uani 0.5 1 d DG U P A 2
H13B H 0.309761 0.229167 0.697691 0.107 Uiso 0.5 1 calc R U P A 2
C14B C 0.3874(11) 0.2670(8) 0.6940(16) 0.081(4) Uani 0.5 1 d DG U P A 2
H14B H 0.385630 0.320219 0.706799 0.098 Uiso 0.5 1 calc R U P A 2
O7 O 0.7216(5) 0.5140(7) 0.8526(7) 0.034(3) Uani 0.5 1 d D U P A -1
O8 O 0.6297(5) 0.4892(10) 0.8534(6) 0.030(3) Uani 0.5 1 d D U P A -1
C15 C 0.6962(7) 0.5254(9) 0.9000(11) 0.044(3) Uani 0.5 1 d D U P A -1
C16 C 0.7466(8) 0.5650(10) 1.0056(10) 0.060(4) Uani 0.5 1 d DG U P A -1
C17 C 0.7265(10) 0.5637(11) 1.0639(14) 0.094(7) Uani 0.5 1 d DG U P A -1
H17 H 0.684921 0.531795 1.039651 0.113 Uiso 0.5 1 calc R U P A -1
C18 C 0.7673(13) 0.6089(13) 1.1577(14) 0.098(7) Uani 0.5 1 d DG U P A -1
H18 H 0.753613 0.607994 1.197573 0.118 Uiso 0.5 1 calc R U P A -1
C19 C 0.8282(12) 0.6556(12) 1.1933(13) 0.110(8) Uani 0.5 1 d DG U P A -1
H19 H 0.856113 0.686489 1.257377 0.132 Uiso 0.5 1 calc R U P A -1
C20 C 0.8483(10) 0.6569(11) 1.1350(15) 0.096(7) Uani 0.5 1 d DG U P A -1
H20 H 0.889921 0.688786 1.159260 0.115 Uiso 0.5 1 calc R U P A -1
C21 C 0.8075(9) 0.6117(11) 1.0412(14) 0.090(6) Uani 0.5 1 d DG U P A -1
H21 H 0.821230 0.612586 1.001338 0.108 Uiso 0.5 1 calc R U P A -1
O9 O 0.2789(5) 0.4864(9) 0.4100(7) 0.037(4) Uani 0.5 1 d D U P A -1
O10 O 0.3707(5) 0.5101(11) 0.5943(7) 0.033(3) Uani 0.5 1 d D U P A -1
C22 C 0.3045(7) 0.4734(9) 0.5080(8) 0.042(3) Uani 0.5 1 d D U P A -1
C23 C 0.2542(8) 0.4334(10) 0.5129(11) 0.058(4) Uani 0.5 1 d DG U P A -1
C24 C 0.1925(9) 0.3880(11) 0.4257(11) 0.089(7) Uani 0.5 1 d DG U P A -1
H24 H 0.178785 0.387666 0.358465 0.107 Uiso 0.5 1 calc R U P A -1
C25 C 0.1510(10) 0.3432(12) 0.4370(16) 0.099(8) Uani 0.5 1 d DG U P A -1
H25 H 0.108792 0.312131 0.377442 0.119 Uiso 0.5 1 calc R U P A -1
C26 C 0.1711(12) 0.3437(13) 0.5354(19) 0.115(8) Uani 0.5 1 d DG U P A -1
H26 H 0.142652 0.313040 0.543139 0.138 Uiso 0.5 1 calc R U P A -1
C27 C 0.2328(13) 0.3891(14) 0.6226(15) 0.104(8) Uani 0.5 1 d DG U P A -1
H27 H 0.246505 0.389483 0.689860 0.125 Uiso 0.5 1 calc R U P A -1
C28 C 0.2743(10) 0.4340(12) 0.6113(12) 0.095(7) Uani 0.5 1 d DG U P A -1
H28 H 0.316498 0.465018 0.670885 0.114 Uiso 0.5 1 calc R U P A -1
O11 O 0.500000 0.1813(7) 0.500000 0.096(5) Uani 1 2 d S TU P . .
O12 O 0.8189(7) 0.500000 0.8198(12) 0.092(4) Uani 1 2 d S TU P . .
O13 O 0.5002(10) 0.500000 0.8189(12) 0.096(5) Uani 1 2 d S TU P . .
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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2.00 -2.00 1.00 0.1220
2.00 2.00 -1.00 0.0950
-2.00 2.00 1.00 0.2140
2.00 -2.00 -1.00 0.2050
-1.00 0.00 1.00 0.1510
1.00 0.00 -1.00 0.2460
0.00 1.00 -1.00 0.3190
0.00 0.00 1.00 0.0240
0.00 0.00 -1.00 0.2970
2.00 -2.00 1.00 0.1420
-1.00 -1.00 0.00 0.1010
1.00 1.00 0.00 0.0940
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Th1 O2 89.8(6) 2_656 . ?
O1B Th1 O5B 81.4(6) . . ?
O1B Th1 O5B 140.2(6) 2_656 . ?
O2 Th1 O5B 82.7(6) 2_656 2_656 ?
O2 Th1 O5B 137.6(6) . 2_656 ?
O2 Th1 O5 81.1(6) 2_656 2_656 ?
O2 Th1 O5 140.6(6) . 2_656 ?
O2 Th1 O5 140.6(6) 2_656 . ?
O2 Th1 O5 81.1(6) . . ?
O5 Th1 O5 128.3(9) 2_656 . ?
O2 Th1 O3 133.9(4) 2_656 . ?
O2 Th1 O3 83.3(4) . . ?
O5 Th1 O3 76.3(6) 2_656 . ?
O5 Th1 O3 83.2(6) . . ?
O2 Th1 O3 83.3(4) 2_656 2_656 ?
O2 Th1 O3 133.9(4) . 2_656 ?
O5 Th1 O3 83.2(6) 2_656 2_656 ?
O5 Th1 O3 76.3(6) . 2_656 ?
O3 Th1 O3 132.0(7) . 2_656 ?
O1B Th1 O2B 69.4(3) . . ?
O1B Th1 O2B 69.2(3) 2_656 . ?
O5B Th1 O2B 71.2(6) . . ?
O5B Th1 O2B 138.4(6) 2_656 . ?
O2 Th1 O2B 15.6(3) 2_656 2_656 ?
O2 Th1 O2B 105.4(5) . 2_656 ?
O5 Th1 O2B 69.0(6) 2_656 2_656 ?
O5 Th1 O2B 142.0(6) . 2_656 ?
O3 Th1 O2B 134.3(4) . 2_656 ?
O3 Th1 O2B 72.7(4) 2_656 2_656 ?
O2 Th2 O2 59.8(5) 2_656 5_666 ?
O2 Th2 O4B 141.4(6) 2_656 5_666 ?
O2 Th2 O4B 83.1(5) 5_666 5_666 ?
O2 Th2 O4B 83.1(5) 2_656 2_656 ?
O2 Th2 O4B 141.4(6) 5_666 2_656 ?
O2 Th2 O7 142.5(4) 2_656 . ?
O2 Th2 O7 134.2(4) 5_666 . ?
O2 Th2 O4 136.8(6) 2_656 5_666 ?
O2 Th2 O4 80.3(5) 5_666 5_666 ?
O7 Th2 O4 77.4(7) . 5_666 ?
O2 Th2 O4 80.3(5) 2_656 2_656 ?
O2 Th2 O4 136.8(6) 5_666 2_656 ?
O7 Th2 O4 87.5(6) . 2_656 ?
O4 Th2 O4 128.3(7) 5_666 2_656 ?
O2 Th2 O1 69.4(3) 2_656 . ?
O2 Th2 O1 105.1(4) 5_666 . ?
O7 Th2 O1 73.2(3) . . ?
O4 Th2 O1 143.3(6) 5_666 . ?
O4 Th2 O1 72.2(6) 2_656 . ?
O2 Th2 O1 105.1(4) 2_656 6_565 ?
O2 Th2 O1 69.4(3) 5_666 6_565 ?
O7 Th2 O1 65.9(3) . 6_565 ?
O4 Th2 O1 72.2(6) 5_666 6_565 ?
O4 Th2 O1 143.3(6) 2_656 6_565 ?
O1 Th2 O1 75.9(5) . 6_565 ?
O2 Th2 O2B 15.3(3) 2_656 2_656 ?
O2 Th2 O2B 69.6(4) 5_666 2_656 ?
O7 Th2 O2B 144.8(4) . 2_656 ?
O4 Th2 O2B 137.6(7) 5_666 2_656 ?
O4 Th2 O2B 68.1(5) 2_656 2_656 ?
O1 Th2 O2B 75.2(3) . 2_656 ?
O1 Th2 O2B 120.4(4) 6_565 2_656 ?
O1B Th3 O1B 58.8(5) 6_565 . ?
O2 Th3 O2 59.8(5) 6_565 . ?
O2 Th3 O10 79.3(4) 6_565 . ?
O2 Th3 O10 83.4(4) . . ?
O2 Th3 O8 142.4(4) 6_565 . ?
O2 Th3 O8 135.8(4) . . ?
O10 Th3 O8 129.4(3) . . ?
O2 Th3 O6 78.7(5) 6_565 6_565 ?
O2 Th3 O6 135.4(5) . 6_565 ?
O10 Th3 O6 73.1(7) . 6_565 ?
O8 Th3 O6 87.0(6) . 6_565 ?
O2 Th3 O6 135.4(5) 6_565 . ?
O2 Th3 O6 78.7(5) . . ?
O10 Th3 O6 80.6(6) . . ?
O8 Th3 O6 79.1(5) . . ?
O6 Th3 O6 131.5(9) 6_565 . ?
O1B Th3 O6B 79.6(6) 6_565 6_565 ?
O1B Th3 O6B 135.3(6) . 6_565 ?
O2 Th3 O6B 82.6(5) 6_565 6_565 ?
O2 Th3 O6B 141.0(5) . 6_565 ?
O10 Th3 O6B 79.4(6) . 6_565 ?
O8 Th3 O6B 80.4(5) . 6_565 ?
O6 Th3 O6B 7.0(8) 6_565 6_565 ?
O6 Th3 O6B 131.5(3) . 6_565 ?
O1B Th3 O6B 135.3(5) 6_565 . ?
O1B Th3 O6B 79.6(6) . . ?
O6B Th3 O6B 130.5(9) 6_565 . ?
O2 Th3 O1 69.5(3) 6_565 6_565 ?
O2 Th3 O1 105.3(4) . 6_565 ?
O10 Th3 O1 136.2(5) . 6_565 ?
O8 Th3 O1 72.9(4) . 6_565 ?
O6 Th3 O1 71.2(5) 6_565 6_565 ?
O6 Th3 O1 143.0(5) . 6_565 ?
O2 Th3 O1 105.3(4) 6_565 . ?
O2 Th3 O1 69.5(3) . . ?
O10 Th3 O1 143.9(5) . . ?
O8 Th3 O1 67.3(4) . . ?
O6 Th3 O1 143.0(5) 6_565 . ?
O6 Th3 O1 71.2(5) . . ?
O1 Th3 O1 75.9(5) 6_565 . ?
Th1 O1 Th2 103.7(4) . . ?
Th1 O1 Th3 103.5(4) . . ?
Th2 O1 Th3 103.3(4) . . ?
Th2 O1B Th3 117.9(4) . . ?
Th2 O1B Th1 117.7(4) . . ?
Th3 O1B Th1 117.3(4) . . ?
Th2 O2 Th3 117.4(4) 5_666 . ?
Th2 O2 Th1 117.2(4) 5_666 . ?
Th3 O2 Th1 117.0(4) . . ?
Th1 O2B Th3 103.6(4) . . ?
Th1 O2B Th2 103.6(4) . 5_666 ?
Th3 O2B Th2 102.8(4) . 5_666 ?
C1 O3 Th1 126.8(11) . . ?
C1 O4 Th2 133.8(14) . 5_666 ?
O4 C1 O3 114.6(14) . . ?
O4 C1 C2 114.2(14) . . ?
O3 C1 C2 129.0(13) . . ?
C3 C2 C7 120.0 . . ?
C3 C2 C1 119.3(11) . . ?
C7 C2 C1 120.4(11) . . ?
C2 C3 C4 120.0 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C4 C5 120.0 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 C6 120.0 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C7 C6 C5 120.0 . . ?
C7 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C6 C7 C2 120.0 . . ?
C6 C7 H7 120.0 . . ?
C2 C7 H7 120.0 . . ?
C1B O3B Th1 125.1(10) . . ?
O4B C1B O3B 114.7(14) . . ?
O4B C1B C2B 115.1(14) . . ?
O3B C1B C2B 128.3(13) . . ?
C3B C2B C7B 120.0 . . ?
C3B C2B C1B 119.8(11) . . ?
C7B C2B C1B 120.0(11) . . ?
C2B C3B C4B 120.0 . . ?
C2B C3B H3B 120.0 . . ?
C4B C3B H3B 120.0 . . ?
C5B C4B C3B 120.0 . . ?
C5B C4B H4B 120.0 . . ?
C3B C4B H4B 120.0 . . ?
C4B C5B C6B 120.0 . . ?
C4B C5B H5B 120.0 . . ?
C6B C5B H5B 120.0 . . ?
C7B C6B C5B 120.0 . . ?
C7B C6B H6B 120.0 . . ?
C5B C6B H6B 120.0 . . ?
C6B C7B C2B 120.0 . . ?
C6B C7B H7B 120.0 . . ?
C2B C7B H7B 120.0 . . ?
C8 O5 Th1 128.2(15) . . ?
C8 O6 Th3 128.6(14) . . ?
O5 C8 O6 111.9(12) . . ?
O5 C8 C9 116.5(11) . . ?
O6 C8 C9 127.2(11) . . ?
C10 C9 C14 120.0 . . ?
C10 C9 C8 119.5(8) . . ?
C14 C9 C8 120.0(8) . . ?
C9 C10 C11 120.0 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C12 C11 C10 120.0 . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C13 C12 C11 120.0 . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C14 C13 C12 120.0 . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C9 120.0 . . ?
C13 C14 H14 120.0 . . ?
C9 C14 H14 120.0 . . ?
C8B O5B Th1 129.8(16) . . ?
C8B O6B Th3 128.1(13) . . ?
O5B C8B O6B 112.2(12) . . ?
O5B C8B C9B 116.9(11) . . ?
O6B C8B C9B 127.5(11) . . ?
C10B C9B C14B 120.0 . . ?
C10B C9B C8B 119.5(8) . . ?
C14B C9B C8B 120.1(8) . . ?
C11B C10B C9B 120.0 . . ?
C11B C10B H10B 120.0 . . ?
C9B C10B H10B 120.0 . . ?
C10B C11B C12B 120.0 . . ?
C10B C11B H11B 120.0 . . ?
C12B C11B H11B 120.0 . . ?
C13B C12B C11B 120.0 . . ?
C13B C12B H12B 120.0 . . ?
C11B C12B H12B 120.0 . . ?
C12B C13B C14B 120.0 . . ?
C12B C13B H13B 120.0 . . ?
C14B C13B H13B 120.0 . . ?
C13B C14B C9B 120.0 . . ?
C13B C14B H14B 120.0 . . ?
C9B C14B H14B 120.0 . . ?
C15 O7 Th2 136.5(8) . . ?
C15 O8 Th3 128.5(9) . . ?
O7 C15 O8 116.5(10) . . ?
O7 C15 C16 118.9(8) . . ?
O8 C15 C16 123.8(8) . . ?
C17 C16 C21 120.0 . . ?
C17 C16 C15 118.4(8) . . ?
C21 C16 C15 121.0(8) . . ?
C16 C17 C18 120.0 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 C19 120.0 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C20 C19 C18 120.0 . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C20 C21 120.0 . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C20 C21 C16 120.0 . . ?
C20 C21 H21 120.0 . . ?
C16 C21 H21 120.0 . . ?
C22 O10 Th3 128.3(10) . . ?
O9 C22 O10 116.1(10) . . ?
O9 C22 C23 119.1(9) . . ?
O10 C22 C23 123.8(9) . . ?
C24 C23 C28 120.0 . . ?
C24 C23 C22 121.0(8) . . ?
C28 C23 C22 118.6(8) . . ?
C25 C24 C23 120.0 . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C25 C26 120.0 . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C27 C26 C25 120.0 . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C28 C27 C26 120.0 . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C27 C28 C23 120.0 . . ?
C27 C28 H28 120.0 . . ?
C23 C28 H28 120.0 . . ?
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 O1B 2.315(9) . ?
Th1 O1B 2.315(9) 2_656 ?
Th1 O2 2.316(10) 2_656 ?
Th1 O2 2.316(10) . ?
Th1 O5B 2.469(18) . ?
Th1 O5B 2.469(18) 2_656 ?
Th1 O5 2.473(18) 2_656 ?
Th1 O5 2.473(18) . ?
Th1 O3 2.482(14) . ?
Th1 O3 2.482(14) 2_656 ?
Th1 O2B 2.497(11) . ?
Th1 O2B 2.497(11) 2_656 ?
Th2 O1B 2.297(9) . ?
Th2 O1B 2.297(9) 6_565 ?
Th2 O2 2.308(10) 2_656 ?
Th2 O2 2.308(10) 5_666 ?
Th2 O4B 2.465(16) 5_666 ?
Th2 O4B 2.465(16) 2_656 ?
Th2 O7 2.487(8) . ?
Th2 O4 2.500(16) 5_666 ?
Th2 O4 2.500(16) 2_656 ?
Th2 O1 2.512(10) . ?
Th2 O1 2.512(10) 6_565 ?
Th2 O2B 2.526(11) 2_656 ?
Th3 O1B 2.302(9) 6_565 ?
Th3 O1B 2.302(9) . ?
Th3 O2 2.309(10) 6_565 ?
Th3 O2 2.309(10) . ?
Th3 O10 2.468(9) . ?
Th3 O8 2.480(8) . ?
Th3 O6 2.496(16) 6_565 ?
Th3 O6 2.496(16) . ?
Th3 O6B 2.509(17) 6_565 ?
Th3 O6B 2.509(17) . ?
Th3 O1 2.513(10) 6_565 ?
Th3 O1 2.513(10) . ?
O3 C1 1.441(15) . ?
O4 C1 1.260(17) . ?
C1 C2 1.454(15) . ?
C2 C3 1.3900 . ?
C2 C7 1.3900 . ?
C3 C4 1.3900 . ?
C3 H3 0.9500 . ?
C4 C5 1.3900 . ?
C4 H4 0.9500 . ?
C5 C6 1.3900 . ?
C5 H5 0.9500 . ?
C6 C7 1.3900 . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
O3B C1B 1.442(15) . ?
O4B C1B 1.258(17) . ?
C1B C2B 1.453(15) . ?
C2B C3B 1.3900 . ?
C2B C7B 1.3900 . ?
C3B C4B 1.3900 . ?
C3B H3B 0.9500 . ?
C4B C5B 1.3900 . ?
C4B H4B 0.9500 . ?
C5B C6B 1.3900 . ?
C5B H5B 0.9500 . ?
C6B C7B 1.3900 . ?
C6B H6B 0.9500 . ?
C7B H7B 0.9500 . ?
O5 C8 1.351(10) . ?
O6 C8 1.356(10) . ?
C8 C9 1.460(12) . ?
C9 C10 1.3900 . ?
C9 C14 1.3900 . ?
C10 C11 1.3900 . ?
C10 H10 0.9500 . ?
C11 C12 1.3900 . ?
C11 H11 0.9500 . ?
C12 C13 1.3900 . ?
C12 H12 0.9500 . ?
C13 C14 1.3900 . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
O5B C8B 1.351(10) . ?
O6B C8B 1.357(10) . ?
C8B C9B 1.459(12) . ?
C9B C10B 1.3900 . ?
C9B C14B 1.3900 . ?
C10B C11B 1.3900 . ?
C10B H10B 0.9500 . ?
C11B C12B 1.3900 . ?
C11B H11B 0.9500 . ?
C12B C13B 1.3900 . ?
C12B H12B 0.9500 . ?
C13B C14B 1.3900 . ?
C13B H13B 0.9500 . ?
C14B H14B 0.9500 . ?
O7 C15 1.337(9) . ?
O8 C15 1.348(9) . ?
C15 C16 1.457(12) . ?
C16 C17 1.3900 . ?
C16 C21 1.3900 . ?
C17 C18 1.3900 . ?
C17 H17 0.9500 . ?
C18 C19 1.3900 . ?
C18 H18 0.9500 . ?
C19 C20 1.3900 . ?
C19 H19 0.9500 . ?
C20 C21 1.3900 . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
O9 C22 1.338(9) . ?
O10 C22 1.348(9) . ?
C22 C23 1.457(12) . ?
C23 C24 1.3900 . ?
C23 C28 1.3900 . ?
C24 C25 1.3900 . ?
C24 H24 0.9500 . ?
C25 C26 1.3900 . ?
C25 H25 0.9500 . ?
C26 C27 1.3900 . ?
C26 H26 0.9500 . ?
C27 C28 1.3900 . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
