# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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-SINAP-14_sq
_audit_block_doi                 10.5517/ccdc.csd.cc24hz8x
_database_code_depnum_ccdc_archive 'CCDC 1981559'
loop_
_audit_author_name
_audit_author_address
'Zi-Jian Li'
;Shanghai Institute of Applied Physics, CAS
China
;
_audit_update_record             
;
2020-04-20 deposited with the CCDC.	2020-05-11 downloaded from the CCDC.
;
_audit_creation_date             2020-01-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
loop_
_audit_author_email
lizijian@sinap.ac.cn
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C42 H24 N6 O19 Th3)'
_chemical_formula_sum            'C84 H48 N12 O38 Th6'
_chemical_formula_weight         3225.58
_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'
N N 0.0061 0.0033 '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                   30.4822(15)
_cell_length_b                   30.4822(15)
_cell_length_c                   30.4822(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     28323(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2460
_cell_measurement_temperature    120
_cell_measurement_theta_max      25.743
_cell_measurement_theta_min      2.216
_shelx_estimated_absorpt_T_max   0.702
_shelx_estimated_absorpt_T_min   0.702
_exptl_absorpt_coefficient_mu    3.170
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7051
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    0.756
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       octahedral
_exptl_crystal_F_000             5920
_exptl_crystal_size_max          0.12
_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  0.1773
_diffrn_reflns_av_unetI/netI     0.0599
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            29843
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.445
_diffrn_reflns_theta_min         2.216
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8-Venture'
_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                1025
_reflns_number_total             1658
_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         1.871
_refine_diff_density_min         -2.303
_refine_diff_density_rms         0.186
_refine_ls_extinction_coef       0.00029(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_reflns         1658
_refine_ls_number_restraints     364
_refine_ls_R_factor_all          0.1527
_refine_ls_R_factor_gt           0.0855
_refine_ls_restrained_S_all      1.046
_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)+(0.1684P)²+700.5977P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2293
_refine_ls_wR_factor_ref         0.3077
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 N1-C9 = N2-C6
 2.9 with sigma of 0.02
 C1-O1 = C14-O3 = C1-O2 = C14-O4
 1.22 with sigma of 0.01
 C1-C2 = C11-C14
 1.5 with sigma of 0.02
 C5-N1 = C8-N2
 1.4 with sigma of 0.02
 N1-N2
 1.25 with sigma of 0.01
 N1-C4 \\sim N1-C6 \\sim N2-C9 \\sim N2-C13
 with sigma of 0.02
 C1-C3 \\sim C1-C7 \\sim C14-C10 \\sim C14-C12
 with sigma of 0.01
 C2-O1 \\sim C2-O2 \\sim C11-O3 \\sim C11-O4
 with sigma of 0.02
 O1-Th1 \\sim O2-Th1_$1 \\sim O4-Th1_$2 \\sim O3-Th1_$3
 with sigma of 0.01
3. Restrained planarity
 C1, C2, C3, C4, C5, C6, C7, C8, C9, C10, C11, C12, C13, C14, N1, N2, 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
Uanis(C1) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C4) \\sim
Ueq, Uanis(C5) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C8)
\\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C11) \\sim Ueq,
Uanis(C12) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(N1)
\\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(O1) \\sim Ueq, Uanis(O2) \\sim Ueq,
Uanis(O3) \\sim Ueq, Uanis(O4) \\sim Ueq, Uanis(O5) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
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)
 H9(0.125) C10(0.125) H10(0.125) C11(0.125) C12(0.125) H12(0.125) C13(0.125)
 H13(0.125) C14(0.125) N1(0.125) N2(0.125) O1(0.125) O2(0.125) O3(0.125)
 O4(0.125)
7.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C9(H9), C10(H10), C12(H12), C13(H13)
7.b Fitted hexagon refined as free rotating group:
 C2(C3,C4,C5,C6,C7), C8(C9,C10,C11,C12,C13)
;
_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 1.00000(10) 0.8934(16) 0.6117(14) 0.147(6) Uani 0.125 1 d DS TU P A -1
C2 C 1.00000(9) 0.8556(12) 0.6433(9) 0.156(6) Uani 0.125 1 d DS TU P A -1
C3 C 1.00000(11) 0.8129(13) 0.6273(9) 0.163(7) Uani 0.125 1 d DGS TU P A -1
H3 H 1.0000 0.8078 0.5966 0.196 Uiso 0.125 1 calc RS T P A -1
C4 C 1.00000(13) 0.7777(10) 0.6563(12) 0.168(7) Uani 0.125 1 d DGS TU P A -1
H4 H 1.0000 0.7485 0.6454 0.201 Uiso 0.125 1 calc RS T P A -1
C5 C 1.00000(15) 0.7852(9) 0.7013(11) 0.172(7) Uani 0.125 1 d DGS TU P A -1
C6 C 1.00000(16) 0.8279(10) 0.7173(8) 0.167(7) Uani 0.125 1 d DGS TU P A -1
H6 H 1.0000 0.8330 0.7480 0.201 Uiso 0.125 1 calc RS T P A -1
C7 C 1.00000(12) 0.8631(9) 0.6883(10) 0.163(7) Uani 0.125 1 d DGS TU P A -1
H7 H 1.0000 0.8923 0.6992 0.196 Uiso 0.125 1 calc RS T P A -1
C8 C 1.00000(16) 0.7132(10) 0.7989(11) 0.191(8) Uani 0.125 1 d DS TU P A -1
C9 C 1.00000(17) 0.6709(11) 0.7818(8) 0.193(9) Uani 0.125 1 d DGS TU P A -1
H9 H 1.0000 0.6666 0.7510 0.232 Uiso 0.125 1 calc RS T P A -1
C10 C 1.00000(18) 0.6350(10) 0.8099(8) 0.195(9) Uani 0.125 1 d DGS TU P A -1
H10 H 1.0000 0.6061 0.7982 0.234 Uiso 0.125 1 calc RS T P A -1
C11 C 1.00000(17) 0.6413(11) 0.8550(8) 0.195(9) Uani 0.125 1 d DGS TU P A -1
C12 C 1.00000(18) 0.6836(13) 0.8721(8) 0.195(9) Uani 0.125 1 d DGS TU P A -1
H12 H 1.0000 0.6879 0.9030 0.234 Uiso 0.125 1 calc RS T P A -1
C13 C 1.00000(18) 0.7195(11) 0.8441(12) 0.193(9) Uani 0.125 1 d DGS TU P A -1
H13 H 1.0000 0.7484 0.8558 0.232 Uiso 0.125 1 calc RS T P A -1
C14 C 1.0000(2) 0.6025(15) 0.8855(12) 0.195(10) Uani 0.125 1 d DS TU P A -1
N1 N 1.0000(2) 0.7497(13) 0.7301(15) 0.179(7) Uani 0.125 1 d DS TU P A -1
N2 N 1.0000(2) 0.7495(13) 0.7710(15) 0.186(8) Uani 0.125 1 d DS TU P A -1
O1 O 1.0000(2) 0.9290(12) 0.630(2) 0.136(6) Uani 0.125 1 d DS TU P A -1
O2 O 1.0000(2) 0.878(2) 0.5745(11) 0.145(9) Uani 0.125 1 d DS TU P A -1
O3 O 1.0000(2) 0.5680(12) 0.865(2) 0.194(12) Uani 0.125 1 d DS TU P A -1
O4 O 1.0000(2) 0.616(2) 0.9234(10) 0.195(12) Uani 0.125 1 d DS TU P A -1
O5 O 1.0000 1.0000 0.6746(10) 0.156(8) Uani 1 8 d S TU P A .
O6 O 0.9572(6) 0.9572(6) 0.5428(6) 0.110(9) Uani 1 6 d S TU P . .
Th1 Th 1.0000 1.0000 0.59179(3) 0.0736(7) Uani 1 8 d DS TU 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 1.504(15) . ?
C1 O1 1.215(11) . ?
C1 O2 1.225(11) . ?
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 N1 1.391(16) . ?
C6 H6 0.9500 . ?
C6 C7 1.3900 . ?
C7 H7 0.9500 . ?
C8 C9 1.3900 . ?
C8 C13 1.3900 . ?
C8 N2 1.397(16) . ?
C9 H9 0.9500 . ?
C9 C10 1.3900 . ?
C10 H10 0.9500 . ?
C10 C11 1.3900 . ?
C11 C12 1.3900 . ?
C11 C14 1.504(15) . ?
C12 H12 0.9500 . ?
C12 C13 1.3900 . ?
C13 H13 0.9500 . ?
C14 O3 1.218(11) . ?
C14 O4 1.223(11) . ?
N1 N2 1.249(10) . ?
O1 Th1 2.46(2) . ?
O5 Th1 2.52(3) . ?
O6 Th1 2.373(8) 149_676 ?
O6 Th1 2.373(8) . ?
O6 Th1 2.373(8) 35_566 ?
Th1 O6 2.373(8) 100_755 ?
Th1 O6 2.373(8) 99_575 ?
Th1 O6 2.373(8) 2_775 ?
Th1 Th1 3.9570(14) 149_676 ?
Th1 Th1 3.9570(14) 35_566 ?
Th1 Th1 3.9570(15) 33_554 ?
Th1 Th1 3.9570(15) 53_554 ?

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 113.2(17) . . ?
O1 C1 O2 139(3) . . ?
O2 C1 C2 107.8(18) . . ?
C3 C2 C1 119.6(4) . . ?
C3 C2 C7 120.0 . . ?
C7 C2 C1 120.4(4) . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 C6 120.0 . . ?
C4 C5 N1 119.6(9) . . ?
C6 C5 N1 120.4(9) . . ?
C5 C6 H6 120.0 . . ?
C5 C6 C7 120.0 . . ?
C7 C6 H6 120.0 . . ?
C2 C7 H7 120.0 . . ?
C6 C7 C2 120.0 . . ?
C6 C7 H7 120.0 . . ?
C9 C8 C13 120.0 . . ?
C9 C8 N2 120.5(9) . . ?
C13 C8 N2 119.5(9) . . ?
C8 C9 H9 120.0 . . ?
C8 C9 C10 120.0 . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 C14 120.2(4) . . ?
C12 C11 C10 120.0 . . ?
C12 C11 C14 119.8(4) . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.0 . . ?
C13 C12 H12 120.0 . . ?
C8 C13 H13 120.0 . . ?
C12 C13 C8 120.0 . . ?
C12 C13 H13 120.0 . . ?
O3 C14 C11 111.4(17) . . ?
O3 C14 O4 140(3) . . ?
O4 C14 C11 108.7(19) . . ?
N2 N1 C5 129.4(17) . . ?
N1 N2 C8 127.8(17) . . ?
C1 O1 Th1 125(4) . . ?
Th1 O6 Th1 113.0(6) 149_676 . ?
Th1 O6 Th1 113.0(6) 149_676 35_566 ?
Th1 O6 Th1 113.0(6) . 35_566 ?
O1 Th1 O5 61.9(18) . . ?
O1 Th1 Th1 73.1(18) . 35_566 ?
O1 Th1 Th1 163.1(18) . 33_554 ?
O1 Th1 Th1 109.5(12) . 53_554 ?
O1 Th1 Th1 109.5(12) . 149_676 ?
O5 Th1 Th1 135.000(2) . 35_566 ?
O5 Th1 Th1 135.000(2) . 33_554 ?
O5 Th1 Th1 135.000(4) . 149_676 ?
O5 Th1 Th1 135.000(4) . 53_554 ?
O6 Th1 O1 141.4(9) 2_775 . ?
O6 Th1 O1 79.2(16) 100_755 . ?
O6 Th1 O1 79.2(16) . . ?
O6 Th1 O1 141.4(9) 99_575 . ?
O6 Th1 O5 129.0(7) 2_775 . ?
O6 Th1 O5 129.0(7) 99_575 . ?
O6 Th1 O5 129.0(7) 100_755 . ?
O6 Th1 O5 129.0(7) . . ?
O6 Th1 O6 66.6(8) 99_575 2_775 ?
O6 Th1 O6 66.6(8) 100_755 2_775 ?
O6 Th1 O6 101.9(14) . 2_775 ?
O6 Th1 O6 66.6(8) . 99_575 ?
O6 Th1 O6 66.6(8) . 100_755 ?
O6 Th1 O6 101.9(14) 100_755 99_575 ?
O6 Th1 Th1 33.5(3) 2_775 33_554 ?
O6 Th1 Th1 33.5(3) . 35_566 ?
O6 Th1 Th1 33.5(3) 100_755 53_554 ?
O6 Th1 Th1 33.5(3) 100_755 35_566 ?
O6 Th1 Th1 86.7(6) . 33_554 ?
O6 Th1 Th1 33.5(3) 2_775 53_554 ?
O6 Th1 Th1 86.7(6) 100_755 33_554 ?
O6 Th1 Th1 86.7(6) 100_755 149_676 ?
O6 Th1 Th1 33.5(3) . 149_676 ?
O6 Th1 Th1 86.7(6) 99_575 53_554 ?
O6 Th1 Th1 33.5(3) 99_575 33_554 ?
O6 Th1 Th1 86.7(6) 2_775 35_566 ?
O6 Th1 Th1 86.7(6) 2_775 149_676 ?
O6 Th1 Th1 33.5(3) 99_575 149_676 ?
O6 Th1 Th1 86.7(6) . 53_554 ?
O6 Th1 Th1 86.7(6) 99_575 35_566 ?
Th1 Th1 Th1 60.0 33_554 53_554 ?
Th1 Th1 Th1 90.0 149_676 53_554 ?
Th1 Th1 Th1 60.0 53_554 35_566 ?
Th1 Th1 Th1 90.0 33_554 35_566 ?
Th1 Th1 Th1 60.0 149_676 33_554 ?
Th1 Th1 Th1 60.0 149_676 35_566 ?

_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-SINAP-11_sq
_database_code_depnum_ccdc_archive 'CCDC 1981556'
loop_
_audit_author_name
_audit_author_address
'Zi-Jian Li'
;Shanghai Institute of Applied Physics, CAS
China
;
_audit_update_record             
;
2020-02-10 deposited with the CCDC.	2020-05-11 downloaded from the CCDC.
;
_audit_creation_date             2020-01-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
loop_
_audit_author_email
lizijian@sinap.ac.cn
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C30 H18 O19 Th3)'
_chemical_formula_sum            'C60 H36 O38 Th6'
_chemical_formula_weight         2757.13
_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                   25.0520(7)
_cell_length_b                   25.0520(7)
_cell_length_c                   25.0520(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     15722.7(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4773
_cell_measurement_temperature    120
_cell_measurement_theta_max      27.491
_cell_measurement_theta_min      2.30
_shelx_estimated_absorpt_T_max   0.548
_shelx_estimated_absorpt_T_min   0.548
_exptl_absorpt_coefficient_mu    5.697
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6602
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1066 before and 0.0666 after correction. The Ratio of minimum to maximum transmission is 0.8855. 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    1.165
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       octahedral
_exptl_crystal_F_000             4960
_exptl_crystal_size_max          0.12
_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  0.0808
_diffrn_reflns_av_unetI/netI     0.0260
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            15282
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.449
_diffrn_reflns_theta_min         2.299
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_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                783
_reflns_number_total             957
_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    'XT (Sheldrick, 2015)'
_refine_diff_density_max         2.217
_refine_diff_density_min         -2.193
_refine_diff_density_rms         0.206
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     124
_refine_ls_number_reflns         957
_refine_ls_number_restraints     244
_refine_ls_R_factor_all          0.0812
_refine_ls_R_factor_gt           0.0651
_refine_ls_restrained_S_all      0.948
_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)+(0.1144P)²+890.0363P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1827
_refine_ls_wR_factor_ref         0.2054
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C8-C9
 1.33 with sigma of 0.02
 C1-O1 = C1-O2 = C10-O3 = C10-O4
 1.22 with sigma of 0.02
 C1-C3 \\sim C1-C7 \\sim C8-C4 \\sim C8-C6
 with sigma of 0.02
 O1-Th1 \\sim O3-Th1_$2
 with sigma of 0.01
 C1-C2 \\sim C5-C8 \\sim C9-C10
 with sigma of 0.02
 C2-O1 \\sim C2-O2 \\sim C9-O3 \\sim C9-O4
 with sigma of 0.01
 O2-Th1_$1 \\sim O4-Th1_$3
 with sigma of 0.01
3. Restrained planarity
 C1, C2, C3, C4, C5, C6, C7, C8, C9, C10, 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
Uanis(C1) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C4) \\sim
Ueq, Uanis(C5) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C8)
\\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C10) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(O4) \\sim Ueq, Uanis(O3) \\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(O1) \\sim
Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
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) H8(0.125)
 C9(0.125) H9(0.125) C10(0.125) O1(0.125) O2(0.125) O3(0.125) O4(0.125)
7.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C8(H8), C9(H9)
7.b Fitted hexagon refined as free rotating group:
 C2(C3,C4,C5,C6,C7)
;
_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 0.50000(13) 0.625(2) 0.645(2) 0.097(5) Uani 0.125 1 d DS TU P A -1
C2 C 0.50000(12) 0.6656(18) 0.6901(14) 0.103(5) Uani 0.125 1 d DS TU P A -1
C3 C 0.50000(13) 0.720(2) 0.6780(17) 0.106(6) Uani 0.125 1 d DGS TU P A -1
H3 H 0.5000 0.7311 0.6418 0.127 Uiso 0.125 1 calc RS T P A -1
C4 C 0.50000(14) 0.7573(15) 0.719(2) 0.108(6) Uani 0.125 1 d DGS TU P A -1
H4 H 0.5000 0.7943 0.7106 0.130 Uiso 0.125 1 calc RS T P A -1
C5 C 0.50000(19) 0.7407(11) 0.7718(19) 0.109(6) Uani 0.125 1 d DGS TU P A -1
C6 C 0.5000(2) 0.6866(11) 0.7838(15) 0.107(6) Uani 0.125 1 d DGS TU P A -1
H6 H 0.5000 0.6752 0.8200 0.128 Uiso 0.125 1 calc RS T P A -1
C7 C 0.50000(17) 0.6490(13) 0.7430(15) 0.106(6) Uani 0.125 1 d DGS TU P A -1
H7 H 0.5000 0.6120 0.7513 0.127 Uiso 0.125 1 calc RS T P A -1
C8 C 0.5000(3) 0.7816(12) 0.816(3) 0.108(7) Uani 0.125 1 d DS TU P A -1
H8 H 0.5000 0.7683 0.8515 0.130 Uiso 0.125 1 calc RS T P A -1
C9 C 0.5000(3) 0.8340(11) 0.8102(15) 0.107(7) Uani 0.125 1 d DS TU P A -1
H9 H 0.5000 0.8476 0.7748 0.129 Uiso 0.125 1 calc RS T P A -1
C10 C 0.5000(3) 0.874(3) 0.855(2) 0.105(7) Uani 0.125 1 d DS TU P A -1
O1 O 0.5000(3) 0.579(2) 0.661(3) 0.094(5) Uani 0.125 1 d DS TU P A -1
O2 O 0.5000(3) 0.645(3) 0.6009(15) 0.096(7) Uani 0.125 1 d DS TU P A -1
O3 O 0.5000(3) 0.921(2) 0.840(4) 0.104(8) Uani 0.125 1 d DS TU P A -1
O4 O 0.5000(3) 0.854(4) 0.8995(15) 0.103(9) Uani 0.125 1 d DS TU P A -1
O5 O 0.4484(6) 0.5516(6) 0.5516(6) 0.090(7) Uani 1 6 d S TU P . .
O6 O 0.5000 0.5000 0.7201(10) 0.144(9) Uani 1 8 d S TU P A .
Th1 Th 0.5000 0.5000 0.61186(3) 0.0576(5) Uani 1 8 d DS TU 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 1.51(4) . ?
C1 O1 1.22(2) . ?
C1 O2 1.22(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 1.51(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.3900 . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C8 C9 1.32(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.52(4) . ?
C10 O3 1.22(2) . ?
C10 O4 1.22(2) . ?
O1 Th1 2.33(2) . ?
O5 Th1 2.371(7) 115 ?
O5 Th1 2.371(7) . ?
O5 Th1 2.371(7) 101_666 ?
O6 Th1 2.71(2) . ?
Th1 O5 2.371(7) 99_565 ?
Th1 O5 2.371(7) 2_665 ?
Th1 O5 2.371(7) 100_655 ?
Th1 Th1 3.9630(12) 115 ?
Th1 Th1 3.9630(12) 5 ?
Th1 Th1 3.9630(12) 105_666 ?
Th1 Th1 3.9630(12) 101_666 ?

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 114(3) . . ?
O2 C1 C2 114(3) . . ?
O2 C1 O1 133(5) . . ?
C3 C2 C1 119.8(8) . . ?
C3 C2 C7 120.0 . . ?
C7 C2 C1 120.2(8) . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 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 119.9(8) . . ?
C6 C5 C8 120.1(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 H8 116.8 . . ?
C9 C8 C5 126(5) . . ?
C9 C8 H8 116.8 . . ?
C8 C9 H9 117.3 . . ?
C8 C9 C10 125(5) . . ?
C10 C9 H9 117.3 . . ?
O3 C10 C9 113(3) . . ?
O4 C10 C9 114(3) . . ?
O4 C10 O3 133(5) . . ?
C1 O1 Th1 129(4) . . ?
Th1 O5 Th1 113.4(5) 115 . ?
Th1 O5 Th1 113.4(5) . 101_666 ?
Th1 O5 Th1 113.4(5) 115 101_666 ?
O1 Th1 O5 143.1(9) . 99_565 ?
O1 Th1 O5 82.9(18) . 100_655 ?
O1 Th1 O5 143.1(9) . 2_665 ?
O1 Th1 O5 82.9(18) . . ?
O1 Th1 O6 58(2) . . ?
O1 Th1 Th1 77(2) . 115 ?
O1 Th1 Th1 112.0(14) . 5 ?
O1 Th1 Th1 112.0(14) . 101_666 ?
O1 Th1 Th1 167(2) . 105_666 ?
O5 Th1 O5 66.1(7) . 99_565 ?
O5 Th1 O5 66.1(7) 99_565 2_665 ?
O5 Th1 O5 66.1(7) . 100_655 ?
O5 Th1 O5 100.9(13) 99_565 100_655 ?
O5 Th1 O5 100.9(13) . 2_665 ?
O5 Th1 O5 66.1(7) 2_665 100_655 ?
O5 Th1 O6 129.6(6) . . ?
O5 Th1 O6 129.6(6) 100_655 . ?
O5 Th1 O6 129.6(6) 2_665 . ?
O5 Th1 O6 129.6(6) 99_565 . ?
O5 Th1 Th1 33.3(3) 100_655 5 ?
O5 Th1 Th1 86.3(6) 100_655 105_666 ?
O5 Th1 Th1 33.3(3) 100_655 115 ?
O5 Th1 Th1 86.3(6) 99_565 115 ?
O5 Th1 Th1 33.3(3) 99_565 105_666 ?
O5 Th1 Th1 33.3(3) . 101_666 ?
O5 Th1 Th1 86.3(6) 100_655 101_666 ?
O5 Th1 Th1 86.3(6) . 105_666 ?
O5 Th1 Th1 86.3(6) . 5 ?
O5 Th1 Th1 86.3(6) 2_665 115 ?
O5 Th1 Th1 33.3(3) 2_665 5 ?
O5 Th1 Th1 33.3(3) . 115 ?
O5 Th1 Th1 33.3(3) 99_565 101_666 ?
O5 Th1 Th1 86.3(6) 2_665 101_666 ?
O5 Th1 Th1 86.3(6) 99_565 5 ?
O5 Th1 Th1 33.3(3) 2_665 105_666 ?
O6 Th1 Th1 135.000(1) . 105_666 ?
O6 Th1 Th1 135.000(2) . 101_666 ?
O6 Th1 Th1 135.000(2) . 5 ?
O6 Th1 Th1 135.000(1) . 115 ?
Th1 Th1 Th1 90.0 115 105_666 ?
Th1 Th1 Th1 60.000(1) 115 5 ?
Th1 Th1 Th1 90.0 101_666 5 ?
Th1 Th1 Th1 60.001(1) 105_666 5 ?
Th1 Th1 Th1 60.0 105_666 101_666 ?
Th1 Th1 Th1 60.0 115 101_666 ?

_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-SINAP-13_sq
_database_code_depnum_ccdc_archive 'CCDC 1981558'
loop_
_audit_author_name
_audit_author_address
'Zi-Jian Li'
;Shanghai Institute of Applied Physics, CAS
China
;
_audit_update_record             
;
2020-02-10 deposited with the CCDC.	2020-05-11 downloaded from the CCDC.
;
_audit_creation_date             2020-01-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
loop_
_audit_author_email
lizijian@sinap.ac.cn
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.25(C168 H96 O76 Th12)'
_chemical_formula_sum            'C42 H24 O19 Th3'
_chemical_formula_weight         1528.73
_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                   27.9387(4)
_cell_length_b                   27.9387(4)
_cell_length_c                   27.9387(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     21808.1(9)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    7593
_cell_measurement_temperature    120
_cell_measurement_theta_max      32.127
_cell_measurement_theta_min      2.42
_shelx_estimated_absorpt_T_max   0.559
_shelx_estimated_absorpt_T_min   0.559
_exptl_absorpt_coefficient_mu    4.113
_exptl_absorpt_correction_T_max  0.7468
_exptl_absorpt_correction_T_min  0.6507
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0663 before and 0.0591 after correction. The Ratio of minimum to maximum transmission is 0.8713. 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    0.931
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       octahedral
_exptl_crystal_F_000             5584
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0654
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            25422
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         34.311
_diffrn_reflns_theta_min         2.062
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.987
_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                1859
_reflns_number_total             2278
_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         1.409
_refine_diff_density_min         -1.405
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     40
_refine_ls_number_reflns         2278
_refine_ls_number_restraints     78
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0274
_refine_ls_restrained_S_all      1.056
_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)+(0.0282P)²+52.7701P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0600
_refine_ls_wR_factor_ref         0.0661
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4)
;
_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 0.5000 0.60073(2) 0.5000 0.01879(6) Uani 1 8 d S TU P . .
O2 O 0.57965(10) 0.63686(9) 0.5000 0.0484(7) Uani 1 2 d S TU P . .
C1 C 0.62275(12) 0.62275(12) 0.5000 0.0467(13) Uani 1 4 d S TU P . .
C2 C 0.66062(12) 0.66062(12) 0.5000 0.0594(17) Uani 1 4 d S TU P . .
O1 O 0.45195(14) 0.54805(14) 0.54805(14) 0.0607(18) Uani 1 6 d S TU P . .
C5 C 0.73110(14) 0.73110(14) 0.5000 0.089(3) Uani 1 4 d S TU P . .
C3 C 0.70678(19) 0.64910(18) 0.5000 0.115(3) Uani 1 2 d S TU P . .
H3 H 0.7154 0.6162 0.5000 0.138 Uiso 1 2 calc RS T P . .
C4 C 0.7431(2) 0.6834(2) 0.5000 0.137(3) Uani 1 2 d S TU P . .
H4 H 0.7757 0.6739 0.5000 0.165 Uiso 1 2 calc RS T P . .
O3 O 0.5000 0.6959(2) 0.5000 0.095(3) Uani 1 8 d S TU 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
Th1 Th1 3.9800(3) 5 ?
Th1 Th1 3.9800(3) 105_666 ?
Th1 Th1 3.9800(3) 101_666 ?
Th1 O2 2.444(2) . ?
Th1 O2 2.443(2) 3_656 ?
Th1 O2 2.443(2) 21_556 ?
Th1 O2 2.443(2) 23_655 ?
Th1 O1 2.402(2) 100_655 ?
Th1 O1 2.402(2) . ?
Th1 O1 2.402(2) 98_556 ?
Th1 O1 2.402(2) 3_656 ?
Th1 O3 2.660(7) . ?
O2 C1 1.267(3) . ?
C1 O2 1.267(3) 13_556 ?
C1 C2 1.496(7) . ?
C2 C3 1.329(6) . ?
C2 C3 1.329(6) 13_556 ?
O1 Th1 2.402(2) 105_666 ?
O1 Th1 2.402(2) 5 ?
C5 C5 1.493(11) 169_666 ?
C5 C4 1.373(6) 13_556 ?
C5 C4 1.373(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.396(6) . ?
C4 H4 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
Th1 Th1 Th1 90.0 101_666 5 ?
Th1 Th1 Th1 60.0 105_666 5 ?
Th1 Th1 Th1 60.0 105_666 101_666 ?
O2 Th1 Th1 69.40(7) 21_556 101_666 ?
O2 Th1 Th1 106.98(5) . 5 ?
O2 Th1 Th1 69.40(7) 23_655 5 ?
O2 Th1 Th1 159.40(7) 21_556 5 ?
O2 Th1 Th1 159.40(7) 23_655 101_666 ?
O2 Th1 Th1 106.98(5) 3_656 5 ?
O2 Th1 Th1 159.40(7) . 105_666 ?
O2 Th1 Th1 106.98(5) 23_655 105_666 ?
O2 Th1 Th1 106.98(5) . 101_666 ?
O2 Th1 Th1 69.40(7) 3_656 105_666 ?
O2 Th1 Th1 106.98(5) 21_556 105_666 ?
O2 Th1 Th1 106.98(5) 3_656 101_666 ?
O2 Th1 O2 131.20(14) 3_656 . ?
O2 Th1 O2 80.18(5) 21_556 3_656 ?
O2 Th1 O2 80.18(5) 21_556 . ?
O2 Th1 O2 131.21(14) 23_655 21_556 ?
O2 Th1 O2 80.18(5) 23_655 . ?
O2 Th1 O2 80.18(5) 23_655 3_656 ?
O2 Th1 O3 65.60(7) 3_656 . ?
O2 Th1 O3 65.60(7) 21_556 . ?
O2 Th1 O3 65.60(7) 23_655 . ?
O2 Th1 O3 65.60(7) . . ?
O1 Th1 Th1 87.81(13) 3_656 5 ?
O1 Th1 Th1 87.81(13) 3_656 105_666 ?
O1 Th1 Th1 34.06(7) 98_556 105_666 ?
O1 Th1 Th1 87.81(13) . 101_666 ?
O1 Th1 Th1 34.06(7) . 5 ?
O1 Th1 Th1 34.06(7) 98_556 101_666 ?
O1 Th1 Th1 34.06(7) 3_656 101_666 ?
O1 Th1 Th1 87.81(13) 100_655 101_666 ?
O1 Th1 Th1 34.06(7) 100_655 5 ?
O1 Th1 Th1 87.81(13) 100_655 105_666 ?
O1 Th1 Th1 87.81(13) 98_556 5 ?
O1 Th1 Th1 34.06(7) . 105_666 ?
O1 Th1 O2 139.64(4) 98_556 23_655 ?
O1 Th1 O2 75.18(13) 3_656 21_556 ?
O1 Th1 O2 139.64(4) . . ?
O1 Th1 O2 75.18(13) 100_655 . ?
O1 Th1 O2 75.18(13) 100_655 23_655 ?
O1 Th1 O2 75.18(13) . 23_655 ?
O1 Th1 O2 75.18(13) 3_656 . ?
O1 Th1 O2 139.64(4) 3_656 23_655 ?
O1 Th1 O2 139.64(4) 100_655 3_656 ?
O1 Th1 O2 75.18(13) 98_556 21_556 ?
O1 Th1 O2 139.64(4) 98_556 . ?
O1 Th1 O2 139.64(4) 3_656 3_656 ?
O1 Th1 O2 75.18(13) . 3_656 ?
O1 Th1 O2 75.18(13) 98_556 3_656 ?
O1 Th1 O2 139.64(4) . 21_556 ?
O1 Th1 O2 139.64(4) 100_655 21_556 ?
O1 Th1 O1 67.95(16) 3_656 100_655 ?
O1 Th1 O1 67.95(16) 98_556 3_656 ?
O1 Th1 O1 104.4(3) 98_556 100_655 ?
O1 Th1 O1 67.95(16) 98_556 . ?
O1 Th1 O1 67.95(16) . 100_655 ?
O1 Th1 O1 104.4(3) 3_656 . ?
O1 Th1 O3 127.79(15) 100_655 . ?
O1 Th1 O3 127.79(15) . . ?
O1 Th1 O3 127.79(15) 3_656 . ?
O1 Th1 O3 127.79(15) 98_556 . ?
O3 Th1 Th1 135.000(1) . 105_666 ?
O3 Th1 Th1 135.0 . 101_666 ?
O3 Th1 Th1 135.0 . 5 ?
C1 O2 Th1 137.5(2) . . ?
O2 C1 O2 126.2(4) . 13_556 ?
O2 C1 C2 116.9(2) 13_556 . ?
O2 C1 C2 116.9(2) . . ?
C3 C2 C1 121.0(3) 13_556 . ?
C3 C2 C1 121.0(3) . . ?
C3 C2 C3 118.0(5) 13_556 . ?
Th1 O1 Th1 111.87(14) 105_666 5 ?
Th1 O1 Th1 111.87(14) . 105_666 ?
Th1 O1 Th1 111.87(14) . 5 ?
C4 C5 C5 120.9(3) 13_556 169_666 ?
C4 C5 C5 120.9(3) . 169_666 ?
C4 C5 C4 118.2(6) . 13_556 ?
C2 C3 H3 118.7 . . ?
C2 C3 C4 122.6(5) . . ?
C4 C3 H3 118.7 . . ?
C5 C4 C3 119.3(6) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?

_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-SINAP-10_sq
_database_code_depnum_ccdc_archive 'CCDC 1981555'
loop_
_audit_author_name
_audit_author_address
'Zi-Jian Li'
;Shanghai Institute of Applied Physics, CAS
China
;
_audit_update_record             
;
2020-02-10 deposited with the CCDC.	2020-05-11 downloaded from the CCDC.
;
_audit_creation_date             2019-12-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
loop_
_audit_author_email
lizijian@sinap.ac.cn
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.25(C96 H48 O76 Th12)'
_chemical_formula_sum            'C24 H12 O19 Th3'
_chemical_formula_weight         1300.46
_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                   21.9026(4)
_cell_length_b                   21.9026(4)
_cell_length_c                   21.9026(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10507.2(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3873
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      29.533
_cell_measurement_theta_min      2.631
_shelx_estimated_absorpt_T_max   0.549
_shelx_estimated_absorpt_T_min   0.549
_exptl_absorpt_coefficient_mu    8.520
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6853
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0924 before and 0.0826 after correction. The Ratio of minimum to maximum transmission is 0.9188. 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    1.644
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       octahedral
_exptl_crystal_F_000             4624
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0856
_diffrn_reflns_av_unetI/netI     0.0324
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            11316
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.533
_diffrn_reflns_theta_min         2.630
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.998
_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                691
_reflns_number_total             802
_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         1.018
_refine_diff_density_min         -1.102
_refine_diff_density_rms         0.122
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     30
_refine_ls_number_reflns         802
_refine_ls_number_restraints     54
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0234
_refine_ls_restrained_S_all      1.068
_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)+(0.0178P)²+70.6108P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0482
_refine_ls_wR_factor_ref         0.0514
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Aromatic/amide H refined with riding coordinates:
 C3(H3)
;
_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 0.5000 0.5000 0.37138(2) 0.01494(10) Uani 1 8 d S TU P . .
O2 O 0.60166(16) 0.5000 0.32483(17) 0.0367(9) Uani 1 2 d S TU P . .
O3 O 0.5000 0.5000 0.2493(4) 0.063(3) Uani 1 8 d S TU P . .
C1 C 0.6564(2) 0.5000 0.3436(2) 0.041(2) Uani 1 4 d S TU P . .
C2 C 0.7053(2) 0.5000 0.2947(2) 0.046(2) Uani 1 4 d S TU P . .
C3 C 0.6891(3) 0.5000 0.2344(3) 0.095(3) Uani 1 2 d S TU P . .
H3 H 0.6472 0.5000 0.2232 0.114 Uiso 1 2 calc RS T P . .
O1 O 0.5616(2) 0.5616(2) 0.4384(2) 0.056(2) Uani 1 6 d S TU 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
Th1 Th1 3.9839(5) 105_666 ?
Th1 Th1 3.9839(5) 101_666 ?
Th1 Th1 3.9839(5) 5 ?
Th1 O2 2.449(3) 109_665 ?
Th1 O2 2.449(3) 110 ?
Th1 O2 2.449(3) . ?
Th1 O2 2.449(3) 2_665 ?
Th1 O3 2.675(8) . ?
Th1 O1 2.407(3) 2_665 ?
Th1 O1 2.407(3) 99_565 ?
Th1 O1 2.407(3) 100_655 ?
Th1 O1 2.407(3) . ?
O2 C1 1.268(5) . ?
C1 O2 1.268(5) 118_656 ?
C1 C2 1.515(10) . ?
C2 C3 1.367(7) 118_656 ?
C2 C3 1.367(7) . ?
C3 C3 1.403(12) 70_564 ?
C3 H3 0.9500 . ?
O1 Th1 2.407(3) 105_666 ?
O1 Th1 2.407(3) 101_666 ?

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 60.0 105_666 5 ?
Th1 Th1 Th1 90.0 101_666 5 ?
Th1 Th1 Th1 60.0 101_666 105_666 ?
O2 Th1 Th1 159.60(9) 109_665 105_666 ?
O2 Th1 Th1 107.12(6) 109_665 5 ?
O2 Th1 Th1 159.60(9) 2_665 101_666 ?
O2 Th1 Th1 69.60(9) 2_665 5 ?
O2 Th1 Th1 69.60(9) . 101_666 ?
O2 Th1 Th1 107.12(6) 110 101_666 ?
O2 Th1 Th1 159.60(9) . 5 ?
O2 Th1 Th1 107.12(6) 110 5 ?
O2 Th1 Th1 107.12(6) 2_665 105_666 ?
O2 Th1 Th1 107.12(6) . 105_666 ?
O2 Th1 Th1 107.12(6) 109_665 101_666 ?
O2 Th1 Th1 69.60(9) 110 105_666 ?
O2 Th1 O2 130.79(18) . 2_665 ?
O2 Th1 O2 80.02(7) . 109_665 ?
O2 Th1 O2 130.79(18) 109_665 110 ?
O2 Th1 O2 80.02(7) 109_665 2_665 ?
O2 Th1 O2 80.02(7) . 110 ?
O2 Th1 O2 80.02(7) 2_665 110 ?
O2 Th1 O3 65.40(9) . . ?
O2 Th1 O3 65.40(9) 2_665 . ?
O2 Th1 O3 65.40(9) 110 . ?
O2 Th1 O3 65.40(9) 109_665 . ?
O3 Th1 Th1 135.0 . 105_666 ?
O3 Th1 Th1 135.0 . 101_666 ?
O3 Th1 Th1 135.0 . 5 ?
O1 Th1 Th1 88.00(18) 100_655 101_666 ?
O1 Th1 Th1 34.16(10) 2_665 5 ?
O1 Th1 Th1 88.00(18) 99_565 5 ?
O1 Th1 Th1 88.00(18) 2_665 105_666 ?
O1 Th1 Th1 34.16(10) . 105_666 ?
O1 Th1 Th1 88.00(18) . 5 ?
O1 Th1 Th1 34.16(10) 99_565 101_666 ?
O1 Th1 Th1 34.16(10) 100_655 5 ?
O1 Th1 Th1 88.00(18) 2_665 101_666 ?
O1 Th1 Th1 88.00(18) 99_565 105_666 ?
O1 Th1 Th1 34.16(10) 100_655 105_666 ?
O1 Th1 Th1 34.16(10) . 101_666 ?
O1 Th1 O2 139.77(5) . 109_665 ?
O1 Th1 O2 75.18(17) 99_565 . ?
O1 Th1 O2 139.77(5) 99_565 110 ?
O1 Th1 O2 75.18(17) . 110 ?
O1 Th1 O2 75.18(17) 100_655 110 ?
O1 Th1 O2 139.77(5) 100_655 109_665 ?
O1 Th1 O2 139.77(5) 100_655 . ?
O1 Th1 O2 75.18(17) 100_655 2_665 ?
O1 Th1 O2 75.18(17) . . ?
O1 Th1 O2 139.77(5) 2_665 . ?
O1 Th1 O2 75.18(17) 99_565 109_665 ?
O1 Th1 O2 139.77(5) 99_565 2_665 ?
O1 Th1 O2 139.77(5) 2_665 110 ?
O1 Th1 O2 75.18(17) 2_665 109_665 ?
O1 Th1 O2 75.18(17) 2_665 2_665 ?
O1 Th1 O2 139.77(5) . 2_665 ?
O1 Th1 O3 127.6(2) 99_565 . ?
O1 Th1 O3 127.6(2) 2_665 . ?
O1 Th1 O3 127.6(2) 100_655 . ?
O1 Th1 O3 127.6(2) . . ?
O1 Th1 O1 104.9(4) 2_665 . ?
O1 Th1 O1 104.9(4) 100_655 99_565 ?
O1 Th1 O1 68.2(2) 100_655 2_665 ?
O1 Th1 O1 68.2(2) 100_655 . ?
O1 Th1 O1 68.2(2) 99_565 . ?
O1 Th1 O1 68.2(2) 99_565 2_665 ?
C1 O2 Th1 136.5(4) . . ?
O2 C1 O2 127.8(7) 118_656 . ?
O2 C1 C2 116.1(3) 118_656 . ?
O2 C1 C2 116.1(3) . . ?
C3 C2 C1 120.0(4) 118_656 . ?
C3 C2 C1 120.0(4) . . ?
C3 C2 C3 120.1(8) . 118_656 ?
C2 C3 C3 120.0(4) . 70_564 ?
C2 C3 H3 120.0 . . ?
C3 C3 H3 120.0 70_564 . ?
Th1 O1 Th1 111.67(19) 105_666 . ?
Th1 O1 Th1 111.67(19) 105_666 101_666 ?
Th1 O1 Th1 111.67(19) 101_666 . ?

_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-SINAP-12_sq
_database_code_depnum_ccdc_archive 'CCDC 1981557'
loop_
_audit_author_name
_audit_author_address
'Zi-Jian Li'
;Shanghai Institute of Applied Physics, CAS
China
;
_audit_update_record             
;
2020-02-10 deposited with the CCDC.	2020-05-11 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_THETM01_Th-SINAP-12_sq      
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: A full set of data was collected, however??the very high 
angle data was dominated by noise and was omitted. This arbitrary 
theta limit is inappropriate for highly disordered structures. It would 
rule out all macromolecular structures. A limit on data / parameter 
ratio??s that properly takes into account the number of restraints /
 constraints and the redundancy of the measurements would be 
more appropriate. Unfortunately, the CHECKCIF routine does not
 do this. 
;
_vrf_PLAT088_Th-SINAP-12_sq      
;
PROBLEM: Poor Data / Parameter Ratio ....................       4.58 Note  
RESPONSE: The high symmetry of the space group Fm-3m renders the
highly disordered organic ligand, while many restraints/constraints are 
used during the refinement. Therefore, the number of Parameter increases, 
resulting in the low Data / Parameter Ratio.
;
_vrf_PLAT722_Th-SINAP-12_sq      
;
PROBLEM: Angle   Calc      113.00, Rep      119(3) Dev...       6.00 Degree
RESPONSE: This alert seems to be due to the  disorder structure.
;
# end Validation Reply Form
_audit_creation_date             2020-01-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
loop_
_audit_author_email
lizijian@sinap.ac.cn
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '4(C36 H24 O19 Th3)'
_chemical_formula_sum            'C144 H96 O76 Th12'
_chemical_formula_weight         5826.68
_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                   28.2063(13)
_cell_length_b                   28.2063(13)
_cell_length_c                   28.2063(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     22441(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5417
_cell_measurement_temperature    120
_cell_measurement_theta_max      20.802
_cell_measurement_theta_min      2.399
_shelx_estimated_absorpt_T_max   0.605
_shelx_estimated_absorpt_T_min   0.605
_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_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.862
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_ambient_temperature      120
_diffrn_detector_area_resol_mean ?
_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_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                587
_reflns_number_total             647
_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         3.730
_refine_diff_density_min         -2.015
_refine_diff_density_rms         0.238
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0826
_refine_ls_R_factor_gt           0.0765
_refine_ls_restrained_S_all      0.937
_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
_refine_special_details          ?
_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)
;
_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 0.5000 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 . .


_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 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 ?

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 . ?

_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-SINAP-15_sq
_audit_block_doi                 10.5517/ccdc.csd.cc24hz9y
_database_code_depnum_ccdc_archive 'CCDC 1981560'
loop_
_audit_author_name
_audit_author_address
'Zi-Jian Li'
;Shanghai Institute of Applied Physics, CAS
China
;
_audit_update_record             
;
2020-04-20 deposited with the CCDC.	2020-05-11 downloaded from the CCDC.
;
_audit_creation_date             2020-01-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
loop_
_audit_author_email
lizijian@sinap.ac.cn
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '8(C49.92 H31.2 O19.48 Th3)'
_chemical_formula_sum            'C399.36 H249.60 O155.84 Th24'
_chemical_formula_weight         13110.29
_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                   30.976(4)
_cell_length_b                   30.976(4)
_cell_length_c                   30.976(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     29722(10)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    7807
_cell_measurement_temperature    120
_cell_measurement_theta_max      27.24
_cell_measurement_theta_min      2.18
_shelx_estimated_absorpt_T_max   0.677
_shelx_estimated_absorpt_T_min   0.677
_exptl_absorpt_coefficient_mu    3.021
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5467
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1359 before and 0.0800 after correction. The Ratio of minimum to maximum transmission is 0.7332. 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    0.732
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       octahedral
_exptl_crystal_F_000             6052
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0881
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            23613
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.498
_diffrn_reflns_theta_min         2.181
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_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                1036
_reflns_number_total             1424
_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 (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         2.019
_refine_diff_density_min         -1.065
_refine_diff_density_rms         0.127
_refine_ls_extinction_coef       0.00016(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.234
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     149
_refine_ls_number_reflns         1424
_refine_ls_number_restraints     357
_refine_ls_R_factor_all          0.0864
_refine_ls_R_factor_gt           0.0573
_refine_ls_restrained_S_all      1.206
_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)+(0.1138P)²+168.1586P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1568
_refine_ls_wR_factor_ref         0.2038
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C1-O1 = C1-O2 = C16-O3 = C16-O4
 1.22 with sigma of 0.02
 C1-C2 = C13-C16 = C5-C8 = C9-C10
 1.46 with sigma of 0.02
 C8-C9
 1.33 with sigma of 0.02
 C8-C4 \\sim C8-C6 \\sim C9-C11 \\sim C9-C15
 with sigma of 0.02
 C2-O1 \\sim C2-O2 \\sim C13-O3 \\sim C13-O4
 with sigma of 0.02
 C8-C11 \\sim C9-C6
 with sigma of 0.02
 C1-C3 \\sim C1-C7 \\sim C16-C12 \\sim C16-C14
 with sigma of 0.02
 O1-Th1 \\sim O2-Th1_$1 \\sim O3-Th1_$2 \\sim O4-Th1_$3
 with sigma of 0.02
3. Restrained planarity
 O1, O2, O3, O4, C1, C2, C3, C4, C5, C6, C7, C8, C9, C10, C11, C12, C13, C14,
 C15, C16, Th1, Th1_$3, Th1_$2, Th1_$1
 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
O1 \\sim O2 \\sim O3 \\sim O4 \\sim 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: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O1) \\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(O3) \\sim Ueq, Uanis(O4) \\sim
Ueq, Uanis(C1) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C4)
\\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C7) \\sim Ueq,
Uanis(C8) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C11)
\\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C14) \\sim Ueq,
Uanis(C15) \\sim Ueq, Uanis(C16) \\sim Ueq: with sigma of 0.02 and sigma for
terminal atoms of 0.04
Uanis(O1) = Uanis(O2) = Uanis(O3) = Uanis(O4)
6. Others
 Fixed Sof: O1(0.13) O2(0.13) O3(0.13) O4(0.13) C1(0.13) C2(0.13) C3(0.13)
 H3(0.13) C4(0.13) H4(0.13) C5(0.13) C6(0.13) H6(0.13) C7(0.13) H7(0.13)
 C8(0.13) H8(0.13) C9(0.13) H9(0.13) C10(0.13) C11(0.13) H11(0.13) C12(0.13)
 H12(0.13) C13(0.13) C14(0.13) H14(0.13) C15(0.13) H15(0.13) C16(0.13)
7.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C8(H8), C9(H9), C11(H11), C12(H12), C14(H14),
 C15(H15)
7.b Fitted hexagon refined as free rotating group:
 C2(C3,C4,C5,C6,C7), C10(C11,C12,C13,C14,C15)
;
_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 0.40959(2) 0.5000 0.5000 0.0724(5) Uani 1 8 d DS TU P . .
O1 O 0.377(3) 0.50000(2) 0.4283(14) 0.165(4) Uani 0.13 1 d DS TU P A -1
O2 O 0.4261(14) 0.50000(2) 0.378(3) 0.165(4) Uani 0.13 1 d DS TU P A -1
O3 O 0.0739(14) 0.50000(2) 0.122(3) 0.165(4) Uani 0.13 1 d DS TU P A -1
O4 O 0.123(3) 0.50000(2) 0.0718(14) 0.165(4) Uani 0.13 1 d DS TU P A -1
C1 C 0.3886(16) 0.50000(2) 0.3897(16) 0.170(5) Uani 0.13 1 d DS TU P A -1
C2 C 0.3523(11) 0.50000(2) 0.3583(11) 0.175(6) Uani 0.13 1 d DS TU P A -1
C3 C 0.3102(12) 0.50000(2) 0.3739(10) 0.182(6) Uani 0.13 1 d DGS TU P A -1
H3 H 0.3050 0.5000 0.4041 0.219 Uiso 0.13 1 calc RS T P A -1
C4 C 0.2757(11) 0.50000(2) 0.3452(11) 0.183(7) Uani 0.13 1 d DGS TU P A -1
H4 H 0.2469 0.5000 0.3558 0.220 Uiso 0.13 1 calc RS T P A -1
C5 C 0.2832(11) 0.50000(2) 0.3010(11) 0.183(6) Uani 0.13 1 d DGS TU P A -1
C6 C 0.3253(12) 0.50000(2) 0.2854(10) 0.181(6) Uani 0.13 1 d DGS TU P A -1
H6 H 0.3305 0.5000 0.2552 0.217 Uiso 0.13 1 calc RS T P A -1
C7 C 0.3598(10) 0.50000(2) 0.3141(12) 0.180(6) Uani 0.13 1 d DGS TU P A -1
H7 H 0.3886 0.5000 0.3035 0.216 Uiso 0.13 1 calc RS T P A -1
C8 C 0.2470(14) 0.50000(2) 0.2710(13) 0.183(7) Uani 0.13 1 d DS TU P A -1
H8 H 0.2183 0.5000 0.2820 0.219 Uiso 0.13 1 calc RS T P A -1
C9 C 0.2532(14) 0.50000(2) 0.2289(13) 0.183(7) Uani 0.13 1 d DS TU P A -1
H9 H 0.2819 0.5000 0.2179 0.220 Uiso 0.13 1 calc RS T P A -1
C10 C 0.2169(11) 0.50000(2) 0.1990(11) 0.185(6) Uani 0.13 1 d DS TU P A -1
C11 C 0.1748(12) 0.50000(2) 0.2146(10) 0.185(7) Uani 0.13 1 d DGS TU P A -1
H11 H 0.1697 0.5000 0.2448 0.222 Uiso 0.13 1 calc RS T P A -1
C12 C 0.1403(10) 0.50000(2) 0.1859(12) 0.184(6) Uani 0.13 1 d DGS TU P A -1
H12 H 0.1115 0.5000 0.1966 0.221 Uiso 0.13 1 calc RS T P A -1
C13 C 0.1478(11) 0.50000(2) 0.1417(11) 0.179(6) Uani 0.13 1 d DGS TU P A -1
C14 C 0.1899(12) 0.50000(2) 0.1261(10) 0.185(7) Uani 0.13 1 d DGS TU P A -1
H14 H 0.1951 0.5000 0.0958 0.222 Uiso 0.13 1 calc RS T P A -1
C15 C 0.2244(11) 0.50000(2) 0.1547(11) 0.185(7) Uani 0.13 1 d DGS TU P A -1
H15 H 0.2532 0.5000 0.1441 0.222 Uiso 0.13 1 calc RS T P A -1
C16 C 0.1114(16) 0.50000(2) 0.1104(16) 0.177(6) Uani 0.13 1 d DS TU P A -1
O5 O 0.3238(7) 0.5000 0.5000 0.231(11) Uani 1 8 d S TU P A .
O6 O 0.4580(3) 0.5420(3) 0.5420(3) 0.097(5) Uani 1 6 d S TU 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
Th1 Th1 3.9603(10) 9 ?
Th1 Th1 3.9603(10) 5 ?
Th1 Th1 3.9603(11) 101_666 ?
Th1 Th1 3.9603(11) 105_666 ?
Th1 O1 2.435(16) . ?
Th1 O5 2.66(2) . ?
Th1 O6 2.374(5) 98_556 ?
Th1 O6 2.374(5) 99_565 ?
Th1 O6 2.374(5) . ?
Th1 O6 2.374(5) 4_566 ?
O1 C1 1.24(2) . ?
O2 C1 1.22(2) . ?
O3 C16 1.22(2) . ?
O4 C16 1.24(2) . ?
C1 C2 1.487(15) . ?
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 1.457(16) . ?
C6 H6 0.9500 . ?
C6 C7 1.3900 . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C8 C9 1.32(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.458(16) . ?
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(15) . ?
C14 H14 0.9500 . ?
C14 C15 1.3900 . ?
C15 H15 0.9500 . ?
O6 Th1 2.374(5) 101_666 ?
O6 Th1 2.374(5) 105_666 ?

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 90.0 105_666 9 ?
Th1 Th1 Th1 90.0 101_666 5 ?
Th1 Th1 Th1 60.0 101_666 105_666 ?
Th1 Th1 Th1 59.999(1) 105_666 5 ?
Th1 Th1 Th1 60.0 101_666 9 ?
Th1 Th1 Th1 60.0 5 9 ?
O1 Th1 Th1 106.8(15) . 5 ?
O1 Th1 Th1 159(2) . 105_666 ?
O1 Th1 Th1 106.8(15) . 101_666 ?
O1 Th1 Th1 69(2) . 9 ?
O1 Th1 O5 66(2) . . ?
O5 Th1 Th1 135.0 . 9 ?
O5 Th1 Th1 135.001(1) . 101_666 ?
O5 Th1 Th1 135.0 . 105_666 ?
O5 Th1 Th1 135.001(1) . 5 ?
O6 Th1 Th1 33.46(18) . 101_666 ?
O6 Th1 Th1 33.46(18) 98_556 101_666 ?
O6 Th1 Th1 33.46(18) . 105_666 ?
O6 Th1 Th1 33.46(18) 98_556 9 ?
O6 Th1 Th1 86.6(4) . 9 ?
O6 Th1 Th1 33.46(18) 4_566 9 ?
O6 Th1 Th1 33.46(18) 99_565 105_666 ?
O6 Th1 Th1 86.6(4) 99_565 101_666 ?
O6 Th1 Th1 86.6(4) 98_556 5 ?
O6 Th1 Th1 86.6(4) 4_566 101_666 ?
O6 Th1 Th1 33.46(18) 4_566 5 ?
O6 Th1 Th1 86.6(4) . 5 ?
O6 Th1 Th1 33.46(18) 99_565 5 ?
O6 Th1 Th1 86.6(4) 99_565 9 ?
O6 Th1 Th1 86.6(4) 4_566 105_666 ?
O6 Th1 Th1 86.6(4) 98_556 105_666 ?
O6 Th1 O1 139.3(12) . . ?
O6 Th1 O1 139.3(12) 99_565 . ?
O6 Th1 O1 76.0(18) 4_566 . ?
O6 Th1 O1 76.0(18) 98_556 . ?
O6 Th1 O5 129.2(4) 99_565 . ?
O6 Th1 O5 129.2(4) . . ?
O6 Th1 O5 129.2(4) 4_566 . ?
O6 Th1 O5 129.2(4) 98_556 . ?
O6 Th1 O6 66.5(5) . 99_565 ?
O6 Th1 O6 101.7(9) . 4_566 ?
O6 Th1 O6 101.7(9) 99_565 98_556 ?
O6 Th1 O6 66.5(5) . 98_556 ?
O6 Th1 O6 66.5(5) 98_556 4_566 ?
O6 Th1 O6 66.5(5) 99_565 4_566 ?
C1 O1 Th1 140(4) . . ?
O1 C1 C2 114.6(19) . . ?
O2 C1 O1 124(3) . . ?
O2 C1 C2 122(2) . . ?
C3 C2 C1 119.0(8) . . ?
C3 C2 C7 120.0 . . ?
C7 C2 C1 121.0(8) . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 C6 120.0 . . ?
C4 C5 C8 119.8(9) . . ?
C6 C5 C8 120.2(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 H8 119.4 . . ?
C9 C8 C5 121(2) . . ?
C9 C8 H8 119.4 . . ?
C8 C9 H9 119.5 . . ?
C8 C9 C10 121(2) . . ?
C10 C9 H9 119.5 . . ?
C11 C10 C9 120.2(8) . . ?
C11 C10 C15 120.0 . . ?
C15 C10 C9 119.8(9) . . ?
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 C16 121.0(8) . . ?
C14 C13 C12 120.0 . . ?
C14 C13 C16 119.0(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 . . ?
O3 C16 O4 123(3) . . ?
O3 C16 C13 122(2) . . ?
O4 C16 C13 114.7(19) . . ?
Th1 O6 Th1 113.1(4) 105_666 . ?
Th1 O6 Th1 113.1(4) 105_666 101_666 ?
Th1 O6 Th1 113.1(4) 101_666 . ?

_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-SINAP-9
_database_code_depnum_ccdc_archive 'CCDC 1981554'
loop_
_audit_author_name
_audit_author_address
'Zi-Jian Li'
;Shanghai Institute of Applied Physics, CAS
China
;
_audit_update_record             
;
2020-02-10 deposited with the CCDC.	2020-05-11 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT088_Th-SINAP-9          
;
PROBLEM: Poor Data / Parameter Ratio ....................       5.37 Note  
RESPONSE: The high symmetry of the space group Fm-3m renders the
highly disordered organic ligand, while many restraints/constraints are 
used during the refinement. Therefore, the number of Parameter increases, 
resulting in the low Data / Parameter Ratio.
;
_vrf_PLAT601_Th-SINAP-9          
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .        539 Ang**3
RESPONSE: There exists  a large void in the structrue, which is not uncommon  in
this kind of metal-organic framework structure.
;
# end Validation Reply Form
_audit_creation_date             2020-02-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
loop_
_audit_author_email
lizijian@sinap.ac.cn
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '4(C12 H6 O19 Th3), 18(O)'
_chemical_formula_sum            'C48 H24 O94 Th12'
_chemical_formula_weight         4889.15
_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                   19.0604(13)
_cell_length_b                   19.0604(13)
_cell_length_c                   19.0604(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6924.6(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1781
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      27.466
_cell_measurement_theta_min      3.023
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    12.928
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6266
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0945 before and 0.0636 after correction. The Ratio of minimum to maximum transmission is 0.8404. 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    2.345
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       octahedral
_exptl_crystal_F_000             4288
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0676
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            6114
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.467
_diffrn_reflns_theta_min         3.545
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_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                371
_reflns_number_total             459
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_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    'XT (Sheldrick, 2015)'
_refine_diff_density_max         6.835
_refine_diff_density_min         -4.169
_refine_diff_density_rms         0.354
_refine_ls_extinction_coef       0.00036(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     86
_refine_ls_number_reflns         459
_refine_ls_number_restraints     179
_refine_ls_R_factor_all          0.1043
_refine_ls_R_factor_gt           0.0840
_refine_ls_restrained_S_all      0.933
_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)+(0.0907P)²+1932.8436P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2041
_refine_ls_wR_factor_ref         0.2303
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C1-O2 = C1-O1 = C4-O3 = C4-O4
 1.2 with sigma of 0.01
 C1-C2 = C3-C4
 1.54 with sigma of 0.02
 C2-C3
 1.33 with sigma of 0.02
 C2-O2 \\sim C2-O1 \\sim C3-O3 \\sim C3-O4
 with sigma of 0.01
 O1-Th1 \\sim O3-Th1_$1
 with sigma of 0.01
 C1-Th1 \\sim C4-Th1_$1
 with sigma of 0.01
3. Restrained planarity
 C1, C2, C3, C4, O1, O2, O3, O4, Th1, Th1_$2, Th1_$1
 with sigma of 0.01
4. 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
Uanis(C1) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C4) \\sim
Ueq, Uanis(O1) \\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(O3) \\sim Ueq, Uanis(O4)
\\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
6. Others
 Fixed Sof: C1(0.125) C2(0.125) H2(0.125) C3(0.125) H3(0.125) C4(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)
;
_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 0.837(2) 0.696(5) 0.5000(2) 0.082(9) Uani 0.125 1 d DS TU P A -1
C2 C 0.786(3) 0.758(7) 0.5000(3) 0.080(9) Uani 0.125 1 d DS TU P A -1
H2 H 0.8036 0.8046 0.5000 0.096 Uiso 0.125 1 calc RS T P A -1
C3 C 0.717(3) 0.747(7) 0.5000(2) 0.078(9) Uani 0.125 1 d DS TU P A -1
H3 H 0.6996 0.7004 0.5000 0.093 Uiso 0.125 1 calc RS T P A -1
C4 C 0.6639(19) 0.808(5) 0.5000(4) 0.076(10) Uani 0.125 1 d DS TU P A -1
O1 O 0.898(2) 0.710(4) 0.5000(4) 0.083(10) Uani 0.125 1 d DS TU P A -1
O2 O 0.811(4) 0.638(6) 0.5000(4) 0.086(13) Uani 0.125 1 d DS TU P A -1
O3 O 0.603(2) 0.792(3) 0.5000(4) 0.066(12) Uani 0.125 1 d DS TU P A -1
O4 O 0.689(3) 0.866(5) 0.5000(5) 0.079(13) Uani 0.125 1 d DS TU P A -1
Th1 Th 1.0000 0.64598(9) 0.5000 0.0622(11) Uani 1 8 d DS TU P . .
O5 O 0.9304(15) 0.5696(15) 0.5696(15) 0.090(13) Uani 1 6 d S TU P A .
O8 O 1.0000 1.0000 0.5000 0.025(13) Uiso 1 48 d S TU P . .
O6 O 1.0000 0.788(3) 0.5000 0.17(2) Uani 1 8 d S TU P A .
O7 O 0.836(4) 0.664(4) 0.664(4) 0.24(5) Uiso 1 6 d S TU 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 1.54(2) . ?
C1 O1 1.201(11) . ?
C1 O2 1.201(11) . ?
C2 H2 0.9500 . ?
C2 C3 1.33(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.54(2) . ?
C4 O3 1.200(11) . ?
C4 O4 1.201(11) . ?
O1 Th1 2.29(2) . ?
Th1 Th1 3.935(2) 173_666 ?
Th1 Th1 3.935(2) 57_554 ?
Th1 Th1 3.935(2) 58_656 ?
Th1 Th1 3.935(2) 77_545 ?
Th1 O5 2.374(14) 3_756 ?
Th1 O5 2.374(14) 98_556 ?
Th1 O5 2.374(14) . ?
Th1 O5 2.374(14) 100_755 ?
Th1 O6 2.70(6) . ?
O5 Th1 2.374(14) 58_656 ?
O5 Th1 2.374(14) 77_545 ?

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 116(3) . . ?
O1 C1 O2 129(5) . . ?
O2 C1 C2 116(3) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 C1 120(5) . . ?
C3 C2 H2 119.8 . . ?
C2 C3 H3 119.1 . . ?
C2 C3 C4 122(5) . . ?
C4 C3 H3 119.1 . . ?
O3 C4 C3 116(3) . . ?
O3 C4 O4 129(5) . . ?
O4 C4 C3 116(3) . . ?
C1 O1 Th1 134(4) . . ?
O1 Th1 Th1 112.3(14) . 77_545 ?
O1 Th1 Th1 112.3(14) . 173_666 ?
O1 Th1 Th1 77(2) . 58_656 ?
O1 Th1 Th1 167(2) . 57_554 ?
O1 Th1 O5 82(2) . 98_556 ?
O1 Th1 O5 143.2(8) . 3_756 ?
O1 Th1 O5 82(2) . . ?
O1 Th1 O5 143.2(8) . 100_755 ?
O1 Th1 O6 58(2) . . ?
Th1 Th1 Th1 90.0 173_666 77_545 ?
Th1 Th1 Th1 90.000(1) 58_656 57_554 ?
Th1 Th1 Th1 60.0 77_545 57_554 ?
Th1 Th1 Th1 60.0 58_656 77_545 ?
Th1 Th1 Th1 60.0 58_656 173_666 ?
Th1 Th1 Th1 60.0 173_666 57_554 ?
O5 Th1 Th1 87.8(10) 3_756 77_545 ?
O5 Th1 Th1 34.0(5) 98_556 58_656 ?
O5 Th1 Th1 87.8(10) 3_756 58_656 ?
O5 Th1 Th1 34.0(5) 100_755 77_545 ?
O5 Th1 Th1 87.8(10) 100_755 173_666 ?
O5 Th1 Th1 34.0(5) 98_556 173_666 ?
O5 Th1 Th1 87.8(10) 98_556 57_554 ?
O5 Th1 Th1 87.8(10) . 173_666 ?
O5 Th1 Th1 34.0(5) 100_755 57_554 ?
O5 Th1 Th1 87.8(10) . 57_554 ?
O5 Th1 Th1 34.0(5) 3_756 173_666 ?
O5 Th1 Th1 34.0(5) . 77_545 ?
O5 Th1 Th1 87.8(10) 100_755 58_656 ?
O5 Th1 Th1 34.0(5) 3_756 57_554 ?
O5 Th1 Th1 87.8(10) 98_556 77_545 ?
O5 Th1 Th1 34.0(5) . 58_656 ?
O5 Th1 O5 67.9(12) . 100_755 ?
O5 Th1 O5 104(2) . 3_756 ?
O5 Th1 O5 104(2) 98_556 100_755 ?
O5 Th1 O5 67.9(12) . 98_556 ?
O5 Th1 O5 67.9(12) 98_556 3_756 ?
O5 Th1 O5 67.9(12) 3_756 100_755 ?
O5 Th1 O6 127.8(11) 100_755 . ?
O5 Th1 O6 127.8(11) 3_756 . ?
O5 Th1 O6 127.8(11) 98_556 . ?
O5 Th1 O6 127.8(11) . . ?
O6 Th1 Th1 135.000(5) . 57_554 ?
O6 Th1 Th1 135.0 . 77_545 ?
O6 Th1 Th1 135.0 . 173_666 ?
O6 Th1 Th1 135.000(5) . 58_656 ?
Th1 O5 Th1 111.9(10) 58_656 . ?
Th1 O5 Th1 111.9(10) . 77_545 ?
Th1 O5 Th1 111.9(10) 58_656 77_545 ?

_olex2_submission_special_instructions 'No special instructions were received'
