#------------------------------------------------------------------------------
#$Date: 2020-07-06 05:02:48 +0300 (Mon, 06 Jul 2020) $
#$Revision: 253816 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/65/7126506.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_7126506
loop_
_publ_author_name
'Li, Zi-Jian'
'Ju, Yu'
'Yu, Bowen'
'Wu, Xiaoling'
'Lu, Huangjie'
'Li, Yongxin'
'Zhou, Jing'
'Guo, Xiaofeng'
'Zhang, Zhi-Hui'
'Lin, Jian'
'Wang, Jian-Qiang'
'Wang, Shuao'
_publ_section_title
;
 Modulated synthesis and isoreticular expansion of Th-MOFs with record
 high pore volume and surface area for iodine adsorption.
;
_journal_issue                   49
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              6715
_journal_page_last               6718
_journal_paper_doi               10.1039/d0cc02841j
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         '4(C36 H24 O19 Th3)'
_chemical_formula_sum            'C144 H96 O76 Th12'
_chemical_formula_weight         5826.68
_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_Hall           '-F 4 2 3'
_space_group_name_H-M_alt        'F m -3 m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-01-28
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-02-10 deposited with the CCDC.	2020-05-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   28.2063(13)
_cell_length_b                   28.2063(13)
_cell_length_c                   28.2063(13)
_cell_measurement_reflns_used    5417
_cell_measurement_temperature    120
_cell_measurement_theta_max      20.802
_cell_measurement_theta_min      2.399
_cell_volume                     22440.8(18)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_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)'
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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_reflns_av_R_equivalents  0.1221
_diffrn_reflns_av_unetI/netI     0.0446
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            10639
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        20.767
_diffrn_reflns_theta_max         20.767
_diffrn_reflns_theta_min         2.395
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.994
_exptl_absorpt_correction_T_max  0.7230
_exptl_absorpt_correction_T_min  0.6242
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1185 before and 0.1129 after correction. The Ratio of minimum to maximum transmission is 0.8633. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.862
_exptl_crystal_description       octahedral
_exptl_crystal_F_000             5296
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.14
_refine_diff_density_max         3.730
_refine_diff_density_min         -2.015
_refine_diff_density_rms         0.238
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     142
_refine_ls_number_reflns         647
_refine_ls_number_restraints     294
_refine_ls_restrained_S_all      0.937
_refine_ls_R_factor_all          0.0826
_refine_ls_R_factor_gt           0.0765
_refine_ls_shift/su_max          0.051
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1461P)²+3016.3293P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2128
_refine_ls_wR_factor_ref         0.2203
_reflns_Friedel_coverage         0.000
_reflns_number_gt                587
_reflns_number_total             647
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc02841j2.cif
_cod_data_source_block           Th-SINAP-12_sq
_cod_depositor_comments
'Adding full bibliography for 7126502--7126508.cif.'
_cod_original_cell_volume        22441(3)
_cod_database_code               7126506
_shelx_shelxl_version_number     2014/7
_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_max   0.605
_shelx_estimated_absorpt_t_min   0.605
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C2-C3 = C10-C11
 1.33 with sigma of 0.02
 C3-C5 \\sim C3-C9 \\sim C10-C6 \\sim C10-C8
 with sigma of 0.02
 C2-O1 \\sim C2-O2 \\sim C11-O3 \\sim C11-O4
 with sigma of 0.02
 C1-O1 \\sim C1-O2 \\sim C12-O3 \\sim C12-O4
 with sigma of 0.02
 C2-C9 \\sim C4-C7 \\sim C8-C11
 with sigma of 0.02
 C1-C2 \\sim C11-C12
 with sigma of 0.02
3. Restrained planarity
 C1, C2, C3, C4, C5, C6, C7, C8, C9, C10, C11, C12, O1, O2, O3, O4, Th1,
 Th1_$1, Th1_$2, Th1_$3
 with sigma of 0.01
4. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: 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 0.02 and sigma
for terminal atoms of 0.04
6. Others
 Fixed Sof: C1(0.125) C2(0.125) H2(0.125) C3(0.125) H3(0.125) C4(0.125)
 C5(0.125) H5(0.125) C6(0.125) H6(0.125) C7(0.125) C8(0.125) H8(0.125)
 C9(0.125) H9(0.125) C10(0.125) H10(0.125) C11(0.125) H11(0.125) C12(0.125)
 O1(0.125) O2(0.125) O3(0.125) O4(0.125)
7.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11)
7.b Fitted hexagon refined as free rotating group:
 C4(C5,C6,C7,C8,C9)
;
_olex2_submission_special_instructions 'No special instructions were received'
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'
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 0.5000 0.5000 0.40113(5) 0.0191(9) Uani 1 8 d S TU P . .
C1 C 0.50000(13) 0.623(9) 0.378(8) 0.053(7) Uani 0.125 1 d DS TU P A -1
C2 C 0.50000(12) 0.662(8) 0.339(7) 0.058(7) Uani 0.125 1 d DS TU P A -1
H2 H 0.5000 0.6943 0.3481 0.069 Uiso 0.125 1 calc RS T P A -1
C3 C 0.50000(13) 0.652(5) 0.293(7) 0.067(7) Uani 0.125 1 d DS TU P A -1
H3 H 0.5000 0.6192 0.2835 0.081 Uiso 0.125 1 calc RS T P A -1
C4 C 0.5000(2) 0.687(4) 0.257(5) 0.074(7) Uani 0.125 1 d DS TU P A -1
C5 C 0.5000(2) 0.674(4) 0.210(6) 0.077(7) Uani 0.125 1 d DGS TU P A -1
H5 H 0.5000 0.6415 0.2010 0.092 Uiso 0.125 1 calc RS T P A -1
C6 C 0.5000(2) 0.709(6) 0.175(4) 0.077(7) Uani 0.125 1 d DGS TU P A -1
H6 H 0.5000 0.7001 0.1423 0.092 Uiso 0.125 1 calc RS T P A -1
C7 C 0.5000(2) 0.756(5) 0.188(4) 0.074(7) Uani 0.125 1 d DGS TU P A -1
C8 C 0.5000(2) 0.769(4) 0.235(4) 0.077(7) Uani 0.125 1 d DGS TU P A -1
H8 H 0.5000 0.8018 0.2438 0.092 Uiso 0.125 1 calc RS T P A -1
C9 C 0.5000(2) 0.734(4) 0.270(4) 0.077(7) Uani 0.125 1 d DGS TU P A -1
H9 H 0.5000 0.7432 0.3025 0.092 Uiso 0.125 1 calc RS T P A -1
C10 C 0.5000(3) 0.792(7) 0.152(5) 0.067(7) Uani 0.125 1 d DS TU P A -1
H10 H 0.5000 0.7826 0.1198 0.081 Uiso 0.125 1 calc RS T P A -1
C11 C 0.5000(3) 0.838(6) 0.162(8) 0.059(8) Uani 0.125 1 d DS TU P A -1
H11 H 0.5000 0.8473 0.1948 0.071 Uiso 0.125 1 calc RS T P A -1
C12 C 0.5000(3) 0.877(10) 0.123(10) 0.053(8) Uani 0.125 1 d DS TU P A -1
O1 O 0.5000(3) 0.580(7) 0.365(17) 0.051(8) Uani 0.125 1 d DS TU P A -1
O2 O 0.5000(3) 0.635(17) 0.421(6) 0.050(11) Uani 0.125 1 d DS TU P A -1
O3 O 0.5000(3) 0.920(8) 0.14(2) 0.047(11) Uani 0.125 1 d DS TU P A -1
O4 O 0.5000(3) 0.86(2) 0.080(8) 0.046(11) Uani 0.125 1 d DS TU P A -1
O5 O 0.5000 0.5000 0.3051(13) 0.076(10) Uani 1 8 d S TU P A .
O6 O 0.5475(7) 0.4525(7) 0.4525(7) 0.051(8) Uani 1 6 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_
_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
Th1 Th1 Th1 60.0 5 20_565 ?
Th1 Th1 Th1 90.000(1) 101_666 5 ?
Th1 Th1 Th1 60.0 101_666 20_565 ?
Th1 Th1 Th1 60.0 5 9 ?
Th1 Th1 Th1 60.0 101_666 9 ?
Th1 Th1 Th1 90.0 9 20_565 ?
O1 Th1 Th1 69(10) . 20_565 ?
O1 Th1 Th1 107(8) . 101_666 ?
O1 Th1 Th1 159(10) . 9 ?
O1 Th1 Th1 107(8) . 5 ?
O1 Th1 O5 66(10) . . ?
O5 Th1 Th1 135.000(2) . 101_666 ?
O5 Th1 Th1 135.000(3) . 5 ?
O5 Th1 Th1 135.000(1) . 20_565 ?
O5 Th1 Th1 135.000(1) . 9 ?
O6 Th1 Th1 88.1(7) 99_565 9 ?
O6 Th1 Th1 88.1(7) 100_655 101_666 ?
O6 Th1 Th1 88.1(7) . 5 ?
O6 Th1 Th1 88.1(7) 100_655 20_565 ?
O6 Th1 Th1 88.1(7) 2_665 101_666 ?
O6 Th1 Th1 88.1(7) . 20_565 ?
O6 Th1 Th1 88.1(7) 2_665 9 ?
O6 Th1 Th1 34.2(4) 2_665 5 ?
O6 Th1 Th1 34.2(4) 99_565 101_666 ?
O6 Th1 Th1 88.1(7) 99_565 5 ?
O6 Th1 Th1 34.2(4) 100_655 9 ?
O6 Th1 Th1 34.2(4) . 101_666 ?
O6 Th1 Th1 34.2(4) . 9 ?
O6 Th1 Th1 34.2(4) 100_655 5 ?
O6 Th1 Th1 34.2(4) 2_665 20_565 ?
O6 Th1 Th1 34.2(4) 99_565 20_565 ?
O6 Th1 O1 140(6) . . ?
O6 Th1 O1 75(9) 99_565 . ?
O6 Th1 O1 140(6) 100_655 . ?
O6 Th1 O1 75(9) 2_665 . ?
O6 Th1 O5 127.4(8) 99_565 . ?
O6 Th1 O5 127.4(8) . . ?
O6 Th1 O5 127.4(8) 2_665 . ?
O6 Th1 O5 127.4(8) 100_655 . ?
O6 Th1 O6 68.3(8) 99_565 2_665 ?
O6 Th1 O6 68.3(8) . 99_565 ?
O6 Th1 O6 105.2(16) . 2_665 ?
O6 Th1 O6 105.2(16) 99_565 100_655 ?
O6 Th1 O6 68.3(8) . 100_655 ?
O6 Th1 O6 68.3(8) 100_655 2_665 ?
O1 C1 C2 119(3) . . ?
O2 C1 C2 119(3) . . ?
O2 C1 O1 122(4) . . ?
C1 C2 H2 119.0 . . ?
C3 C2 C1 122(10) . . ?
C3 C2 H2 118.9 . . ?
C2 C3 H3 119.0 . . ?
C2 C3 C4 122(3) . . ?
C4 C3 H3 118.6 . . ?
C5 C4 C3 120.1(9) . . ?
C5 C4 C9 120.0 . . ?
C9 C4 C3 119.9(9) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 H6 120.0 . . ?
C5 C6 C7 120.0 . . ?
C7 C6 H6 120.0 . . ?
C6 C7 C8 120.0 . . ?
C6 C7 C10 120.1(9) . . ?
C8 C7 C10 119.9(9) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 120.0 . . ?
C9 C8 H8 120.0 . . ?
C4 C9 H9 120.0 . . ?
C8 C9 C4 120.0 . . ?
C8 C9 H9 120.0 . . ?
C7 C10 H10 119.0 . . ?
C11 C10 C7 122(3) . . ?
C11 C10 H10 118.7 . . ?
C10 C11 H11 119.0 . . ?
C10 C11 C12 122(10) . . ?
C12 C11 H11 118.8 . . ?
O3 C12 C11 119(3) . . ?
O4 C12 C11 119(3) . . ?
O4 C12 O3 122(4) . . ?
C1 O1 Th1 140(10) . . ?
Th1 O6 Th1 111.5(7) 101_666 9 ?
Th1 O6 Th1 111.5(7) 9 . ?
Th1 O6 Th1 111.5(7) 101_666 . ?
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 Th1 3.944(2) 101_666 ?
Th1 Th1 3.944(2) 5 ?
Th1 Th1 3.944(2) 9 ?
Th1 Th1 3.944(2) 20_565 ?
Th1 O1 2.5(2) . ?
Th1 O5 2.71(4) . ?
Th1 O6 2.385(11) 100_655 ?
Th1 O6 2.385(11) 99_565 ?
Th1 O6 2.385(11) 2_665 ?
Th1 O6 2.385(11) . ?
C1 C2 1.56(5) . ?
C1 O1 1.26(3) . ?
C1 O2 1.26(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.33(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.41(6) . ?
C4 C5 1.3900 . ?
C4 C9 1.3900 . ?
C5 H5 0.9500 . ?
C5 C6 1.3900 . ?
C6 H6 0.9500 . ?
C6 C7 1.3900 . ?
C7 C8 1.3900 . ?
C7 C10 1.41(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.3900 . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C10 C11 1.33(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.56(5) . ?
C12 O3 1.26(3) . ?
C12 O4 1.26(3) . ?
O6 Th1 2.385(11) 9 ?
O6 Th1 2.385(11) 101_666 ?
