# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2019

####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1934855'
loop_
_audit_author_name
_audit_author_address
'Zi-Jian Li'
;Shanghai Institute of Applied Physics, CAS
China
;
_audit_update_record             
;
2019-06-18 deposited with the CCDC.	2019-10-30 downloaded from the CCDC.
;
_audit_creation_date             2019-05-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C18 H18 O36 Th4)'
_chemical_formula_sum            'C9 H9 O18 Th2'
_chemical_formula_weight         869.24
_chemical_absolute_configuration ?
_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           217
_space_group_name_H-M_alt        'I -4 3 m'
_space_group_name_Hall           'I -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+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'z+1/2, -x+1/2, -y+1/2'
'-z+1/2, -x+1/2, y+1/2'
'-z+1/2, x+1/2, -y+1/2'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x+1/2'
'-y+1/2, -z+1/2, x+1/2'
'y+1/2, x+1/2, z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'x+1/2, z+1/2, y+1/2'
'-x+1/2, z+1/2, -y+1/2'
'-x+1/2, -z+1/2, y+1/2'
'x+1/2, -z+1/2, -y+1/2'
'z+1/2, y+1/2, x+1/2'
'z+1/2, -y+1/2, -x+1/2'
'-z+1/2, y+1/2, -x+1/2'
'-z+1/2, -y+1/2, x+1/2'

_cell_length_a                   13.0671(6)
_cell_length_b                   13.0671(6)
_cell_length_c                   13.0671(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2231.2(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3891
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.38
_cell_measurement_theta_min      3.12
_shelx_estimated_absorpt_T_max   0.454
_shelx_estimated_absorpt_T_min   0.348
_exptl_absorpt_coefficient_mu    13.391
_exptl_absorpt_correction_T_max  0.392
_exptl_absorpt_correction_T_min  0.286
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1429 before and 0.0729 after correction.
The Ratio of minimum to maximum transmission is 0.7936.
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    2.588
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1548
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3202
_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         27.382
_diffrn_reflns_theta_min         3.118
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.778
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                466
_reflns_number_total             505
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.727
_refine_diff_density_min         -1.403
_refine_diff_density_rms         0.296
_refine_ls_abs_structure_details 
;
 Flack x determined using 202 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.478(17)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.157
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     39
_refine_ls_number_reflns         505
_refine_ls_number_restraints     82
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0382
_refine_ls_restrained_S_all      1.137
_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)+(0.0692P)²+29.3608P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0992
_refine_ls_wR_factor_ref         0.1049
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 O3-C2 = O2-C2
 1.25 with sigma of 0.02
 O3-C2A = O2-C2A
 1.25 with sigma of 0.02
3. 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
Uanis(C2) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4. 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
5. Others
 Sof(C2A)=Sof(H2A)=0.5*(1-FVAR(2))
 Sof(C2)=Sof(H2)=0.5*FVAR(2)
6.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C2A(H2A)
;
_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 0.31188(5) 0.68812(5) 0.68812(5) 0.0155(4) Uani 1 6 d S TU P . .
O2 O 0.4684(15) 0.7638(13) 0.7638(13) 0.064(6) Uani 1 2 d DS TU P . .
O3 O 0.6353(14) 0.7896(14) 0.7896(14) 0.060(6) Uani 1 2 d DS TU P . .
O1 O 0.278(2) 0.5585(12) 0.5585(12) 0.085(8) Uani 1 2 d S TU P . .
C1 C 0.301(8) 0.5000 0.5000 0.107(18) Uani 1 4 d S TU P A .
H1 H 0.3738 0.5000 0.5000 0.129 Uiso 1 4 calc RS T P . .
C2 C 0.5484(19) 0.806(2) 0.806(2) 0.029(2) Uani 0.49(5) 2 d DS TU P A 1
H2 H 0.5346 0.8561 0.8561 0.035 Uiso 0.49(5) 2 calc RS T P A 1
C2A C 0.560(2) 0.753(3) 0.753(3) 0.054(10) Uani 0.51(5) 2 d DS TU P A 2
H2A H 0.5753 0.7029 0.7029 0.064 Uiso 0.51(5) 2 calc RS T P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Th1 O2 2.478(19) 10_656 ?
Th1 O2 2.478(19) 7_665 ?
Th1 O2 2.478(19) . ?
Th1 O3 2.344(18) 30_466 ?
Th1 O3 2.344(18) 28_466 ?
Th1 O3 2.344(18) 35_466 ?
Th1 O1 2.44(2) . ?
Th1 O1 2.44(2) 7_665 ?
Th1 O1 2.44(2) 10_656 ?
O2 C2 1.30(3) . ?
O2 C2A 1.21(3) . ?
O3 Th1 2.344(18) 28_566 ?
O3 C2 1.17(3) . ?
O3 C2A 1.20(3) . ?
O1 C1 1.12(4) . ?
C1 O1 1.12(4) 4_566 ?
C1 H1 0.9500 . ?
C2 H2 0.9500 . ?
C2A H2A 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
O2 Th1 O2 119.97(3) 10_656 7_665 ?
O2 Th1 O2 119.97(3) . 10_656 ?
O2 Th1 O2 119.97(3) . 7_665 ?
O3 Th1 O2 70.1(5) 30_466 10_656 ?
O3 Th1 O2 70.1(5) 28_466 10_656 ?
O3 Th1 O2 70.1(5) 28_466 7_665 ?
O3 Th1 O2 70.1(5) 35_466 7_665 ?
O3 Th1 O2 135.5(9) 35_466 10_656 ?
O3 Th1 O2 135.5(9) 30_466 7_665 ?
O3 Th1 O2 135.5(9) 28_466 . ?
O3 Th1 O2 70.1(5) 35_466 . ?
O3 Th1 O2 70.1(5) 30_466 . ?
O3 Th1 O3 74.9(10) 35_466 30_466 ?
O3 Th1 O3 74.9(10) 35_466 28_466 ?
O3 Th1 O3 74.9(10) 30_466 28_466 ?
O3 Th1 O1 89.5(10) 35_466 10_656 ?
O3 Th1 O1 138.4(4) 30_466 10_656 ?
O3 Th1 O1 89.5(10) 28_466 . ?
O3 Th1 O1 138.4(4) 35_466 . ?
O3 Th1 O1 138.4(4) 30_466 . ?
O3 Th1 O1 138.4(4) 28_466 10_656 ?
O3 Th1 O1 138.4(4) 28_466 7_665 ?
O3 Th1 O1 89.5(10) 30_466 7_665 ?
O3 Th1 O1 138.4(4) 35_466 7_665 ?
O1 Th1 O2 68.3(5) 10_656 7_665 ?
O1 Th1 O2 68.3(5) 7_665 10_656 ?
O1 Th1 O2 68.3(5) 10_656 . ?
O1 Th1 O2 68.3(5) 7_665 . ?
O1 Th1 O2 68.3(5) . 10_656 ?
O1 Th1 O2 134.9(9) 7_665 7_665 ?
O1 Th1 O2 134.9(9) 10_656 10_656 ?
O1 Th1 O2 68.3(5) . 7_665 ?
O1 Th1 O2 134.9(9) . . ?
O1 Th1 O1 76.8(12) 10_656 7_665 ?
O1 Th1 O1 76.8(12) 10_656 . ?
O1 Th1 O1 76.8(12) 7_665 . ?
C2 O2 Th1 178(2) . . ?
C2A O2 Th1 136(3) . . ?
C2 O3 Th1 155(3) . 28_566 ?
C2A O3 Th1 156(3) . 28_566 ?
C1 O1 Th1 154(6) . . ?
O1 C1 O1 148(10) . 4_566 ?
O1 C1 H1 105.8 . . ?
O1 C1 H1 105.8 4_566 . ?
O2 C2 H2 115.6 . . ?
O3 C2 O2 129(4) . . ?
O3 C2 H2 115.6 . . ?
O2 C2A H2A 111.8 . . ?
O3 C2A O2 136(4) . . ?
O3 C2A H2A 111.8 . . ?

_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_1
_database_code_depnum_ccdc_archive 'CCDC 1934856'
loop_
_audit_author_name
_audit_author_address
'Zi-Jian Li'
;Shanghai Institute of Applied Physics, CAS
China
;
_audit_update_record             
;
2019-06-18 deposited with the CCDC.	2019-10-30 downloaded from the CCDC.
;
_audit_creation_date             2019-06-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C28 H28 Na2 O72 Th12), 3(O)'
_chemical_formula_sum            'C14 H14 Na O39 Th6'
_chemical_formula_weight         2221.48
_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'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Th Th -7.2400 8.8979 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           129
_space_group_name_H-M_alt        'P 4/n m m'
_space_group_name_Hall           '-P 4a 2a'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y+1/2, x, z'
'y, -x+1/2, z'
'-x, y+1/2, -z'
'x+1/2, -y, -z'
'y+1/2, x+1/2, -z'
'-y, -x, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y-1/2, -x, -z'
'-y, x-1/2, -z'
'x, -y-1/2, z'
'-x-1/2, y, z'
'-y-1/2, -x-1/2, z'
'y, x, z'

_cell_length_a                   12.8712(7)
_cell_length_b                   12.8712(7)
_cell_length_c                   11.1211(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1842.4(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6028
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.42
_shelx_estimated_absorpt_T_max   0.444
_shelx_estimated_absorpt_T_min   0.085
_exptl_absorpt_coefficient_mu    24.267
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5080
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1412 before and 0.0507 after correction.
The Ratio of minimum to maximum transmission is 0.6813.
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    4.004
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1922
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_av_unetI/netI     0.0221
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11635
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.545
_diffrn_reflns_theta_min         2.420
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_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                1047
_reflns_number_total             1231
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.205
_refine_diff_density_min         -1.671
_refine_diff_density_rms         0.257
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.195
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     103
_refine_ls_number_reflns         1231
_refine_ls_number_restraints     242
_refine_ls_R_factor_all          0.0324
_refine_ls_R_factor_gt           0.0241
_refine_ls_restrained_S_all      1.101
_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)+(0.0092P)²+25.2614P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0496
_refine_ls_wR_factor_ref         0.0540
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C3-H3
 0.95 with sigma of 0.02
 O7_$1-H3 \\sim H3-O7
 with sigma of 0.02
3. 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
Uanis(C3) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O2) = Uanis(O2A)
4. 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
5. Others
 Sof(O2A)=0.5*(1-FVAR(2))
 Sof(O2)=0.5*FVAR(2)
 Sof(O1A)=0.5*(1-FVAR(3))
 Sof(O1)=0.5*FVAR(3)
6.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4)
;
_atom_sites_solution_hydrogens   mixed
_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 0.2500 0.2500 1.01839(6) 0.01260(15) Uani 1 8 d S TU P . .
Th2 Th 0.47134(2) 0.2500 0.77212(3) 0.01333(10) Uani 1 2 d S TU P . .
Th3 Th 0.2500 0.2500 0.52225(6) 0.01522(16) Uani 1 8 d S TU P . .
O3 O 0.4206(5) 0.2500 1.1170(5) 0.0180(13) Uani 1 2 d S TU P . .
O4 O 0.5504(5) 0.2500 0.9846(6) 0.0213(14) Uani 1 2 d S TU P A .
O5 O 0.5487(5) 0.2500 0.5669(6) 0.0290(16) Uani 1 2 d S TU P A .
O6 O 0.4233(6) 0.2500 0.4263(6) 0.0297(17) Uani 1 2 d S TU P A .
O8 O 0.5483(4) 0.4257(4) 0.7657(5) 0.0307(12) Uani 1 1 d . U . . .
O7 O 0.6659(5) 0.2500 0.7846(6) 0.0235(14) Uani 1 2 d DS TU P A .
C1 C 0.5133(7) 0.2500 1.0891(9) 0.0198(18) Uani 1 2 d S TU P . .
H1 H 0.5619 0.2500 1.1534 0.024 Uiso 1 2 calc RS T P A .
C2 C 0.5156(9) 0.2500 0.4621(10) 0.042(3) Uani 1 2 d S TU P . .
H2 H 0.5671 0.2500 0.4009 0.050 Uiso 1 2 calc RS T P A .
C3 C 0.7500 0.2500 0.7313(12) 0.015(2) Uani 1 4 d DS TU P . .
C4 C 0.5172(6) 0.5172(6) 0.7591(10) 0.030(2) Uani 1 2 d S TU P . .
H4 H 0.5689 0.5689 0.7479 0.036 Uiso 1 2 calc RS T P . .
O2 O 0.3396(9) 0.1604(9) 0.6692(14) 0.013(2) Uani 0.473(17) 2 d S TU P A 1
O1 O 0.3402(15) 0.1598(15) 0.8737(19) 0.012(4) Uani 0.49(5) 2 d S TU P A 1
O2A O 0.3674(8) 0.1326(8) 0.6371(13) 0.013(2) Uani 0.527(17) 2 d S TU P A 2
O1A O 0.3700(15) 0.1300(15) 0.907(2) 0.019(4) Uani 0.51(5) 2 d S TU P A 2
Na1 Na 0.7500 0.2500 1.0000 0.0065(12) Uani 1 8 d S TU P A .
O9 O 0.2500 0.2500 0.2754(15) 0.033(4) Uiso 1 8 d S TU P . .
O10 O 0.5000 0.0000 0.5000 0.30(2) Uiso 1 4 d S TU P . .
H3 H 0.7500 0.2500 0.646(2) 0.00(3) Uiso 1 4 d DS T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Th1 O3 2.454(6) . ?
Th1 O3 2.454(6) 4 ?
Th1 O3 2.454(6) 2 ?
Th1 O3 2.454(6) 3 ?
Th1 O1 2.299(14) 4 ?
Th1 O1 2.299(14) 2 ?
Th1 O1 2.299(14) . ?
Th1 O1 2.299(14) 3 ?
Th1 O1A 2.510(19) 4 ?
Th1 O1A 2.510(19) 2 ?
Th1 O1A 2.510(19) . ?
Th1 O1A 2.510(19) 3 ?
Th2 O5 2.490(7) . ?
Th2 O8 2.470(5) . ?
Th2 O8 2.470(5) 13_565 ?
Th2 O7 2.508(6) . ?
Th2 O2 2.348(8) . ?
Th2 O2 2.348(8) 3 ?
Th2 O1 2.339(8) . ?
Th2 O1 2.339(8) 3 ?
Th2 O2A 2.516(9) . ?
Th2 O2A 2.516(9) 3 ?
Th2 O1A 2.519(15) 3 ?
Th2 O1A 2.519(15) . ?
Th3 O6 2.473(7) . ?
Th3 O6 2.473(7) 4 ?
Th3 O6 2.473(7) 2 ?
Th3 O6 2.473(7) 3 ?
Th3 O2 2.309(15) 3 ?
Th3 O2 2.309(15) 2 ?
Th3 O2 2.309(15) . ?
Th3 O2 2.309(15) 4 ?
Th3 O2A 2.489(14) 2 ?
Th3 O2A 2.489(14) 3 ?
Th3 O2A 2.489(14) . ?
Th3 O2A 2.489(14) 4 ?
O3 C1 1.234(11) . ?
O4 C1 1.257(12) . ?
O4 Na1 2.575(7) . ?
O5 C2 1.241(13) . ?
O6 C2 1.253(13) . ?
O8 C4 1.246(7) . ?
O7 C3 1.234(9) . ?
O7 Na1 2.629(7) . ?
C1 H1 0.9500 . ?
C2 H2 0.9500 . ?
C3 O7 1.234(9) 2_655 ?
C3 Na1 2.989(13) . ?
C3 H3 0.95(2) . ?
C4 O8 1.246(7) 16 ?
C4 H4 0.9500 . ?
O2 Th2 2.348(8) 4 ?
O1 Th2 2.339(8) 4 ?
O2A Th2 2.516(9) 4 ?
O1A Th2 2.520(15) 4 ?
Na1 O4 2.575(7) 12_657 ?
Na1 O4 2.575(7) 2_655 ?
Na1 O4 2.575(7) 11_667 ?
Na1 O7 2.629(7) 12_657 ?
Na1 O7 2.629(7) 2_655 ?
Na1 O7 2.629(7) 11_667 ?
Na1 C3 2.989(13) 11_667 ?
O9 Th1 2.859(16) 1_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
O3 Th1 O3 78.47(12) . 3 ?
O3 Th1 O3 126.9(3) 3 4 ?
O3 Th1 O3 78.47(12) . 4 ?
O3 Th1 O3 78.47(12) 3 2 ?
O3 Th1 O3 126.9(3) . 2 ?
O3 Th1 O3 78.47(12) 4 2 ?
O3 Th1 O1A 140.41(10) 2 . ?
O3 Th1 O1A 70.7(5) . 3 ?
O3 Th1 O1A 70.7(5) 4 4 ?
O3 Th1 O1A 140.41(9) . 2 ?
O3 Th1 O1A 70.7(5) 3 2 ?
O3 Th1 O1A 140.41(10) 4 2 ?
O3 Th1 O1A 70.7(5) 2 2 ?
O3 Th1 O1A 140.41(9) 4 3 ?
O3 Th1 O1A 140.41(9) . 4 ?
O3 Th1 O1A 140.41(10) 3 . ?
O3 Th1 O1A 140.41(9) 3 4 ?
O3 Th1 O1A 70.7(5) 3 3 ?
O3 Th1 O1A 70.7(5) 2 4 ?
O3 Th1 O1A 140.41(9) 2 3 ?
O3 Th1 O1A 70.7(5) 4 . ?
O3 Th1 O1A 70.7(5) . . ?
O1 Th1 O3 139.88(17) 4 . ?
O1 Th1 O3 139.88(17) 3 2 ?
O1 Th1 O3 82.0(6) . . ?
O1 Th1 O3 82.0(6) 2 2 ?
O1 Th1 O3 82.0(6) 3 . ?
O1 Th1 O3 82.0(6) 3 3 ?
O1 Th1 O3 139.88(18) . 2 ?
O1 Th1 O3 139.88(18) 2 . ?
O1 Th1 O3 82.0(6) 2 3 ?
O1 Th1 O3 139.88(17) 4 3 ?
O1 Th1 O3 139.88(18) . 3 ?
O1 Th1 O3 139.88(18) 2 4 ?
O1 Th1 O3 82.0(6) 4 4 ?
O1 Th1 O3 82.0(6) 4 2 ?
O1 Th1 O3 139.88(17) 3 4 ?
O1 Th1 O3 82.0(6) . 4 ?
O1 Th1 O1 60.7(9) 4 2 ?
O1 Th1 O1 60.7(9) 3 . ?
O1 Th1 O1 91.2(15) 4 3 ?
O1 Th1 O1 91.2(15) 2 . ?
O1 Th1 O1 60.7(9) 4 . ?
O1 Th1 O1 60.7(9) 2 3 ?
O1A Th1 O1A 76.0(6) 3 2 ?
O1A Th1 O1A 76.0(6) 4 . ?
O1A Th1 O1A 121.0(14) 2 . ?
O1A Th1 O1A 76.0(6) 4 2 ?
O1A Th1 O1A 121.0(14) 4 3 ?
O1A Th1 O1A 76.0(6) 3 . ?
O5 Th2 O7 69.6(2) . . ?
O5 Th2 O2A 70.5(3) . . ?
O5 Th2 O2A 70.5(3) . 3 ?
O5 Th2 O1A 138.9(3) . . ?
O5 Th2 O1A 138.9(3) . 3 ?
O8 Th2 O5 79.23(15) 13_565 . ?
O8 Th2 O5 79.24(15) . . ?
O8 Th2 O8 132.6(2) . 13_565 ?
O8 Th2 O7 66.50(11) 13_565 . ?
O8 Th2 O7 66.50(11) . . ?
O8 Th2 O2A 69.3(3) 13_565 . ?
O8 Th2 O2A 69.3(3) . 3 ?
O8 Th2 O2A 138.2(3) . . ?
O8 Th2 O2A 138.2(3) 13_565 3 ?
O8 Th2 O1A 70.3(5) . 3 ?
O8 Th2 O1A 141.8(3) . . ?
O8 Th2 O1A 70.3(5) 13_565 . ?
O8 Th2 O1A 141.8(3) 13_565 3 ?
O7 Th2 O2A 124.3(4) . . ?
O7 Th2 O2A 124.3(4) . 3 ?
O7 Th2 O1A 118.9(7) . 3 ?
O7 Th2 O1A 118.9(7) . . ?
O2 Th2 O5 80.9(4) . . ?
O2 Th2 O5 80.9(4) 3 . ?
O2 Th2 O8 80.0(4) . 13_565 ?
O2 Th2 O8 136.5(3) 3 13_565 ?
O2 Th2 O8 136.5(3) . . ?
O2 Th2 O8 80.0(4) 3 . ?
O2 Th2 O7 138.4(4) 3 . ?
O2 Th2 O7 138.4(4) . . ?
O2 Th2 O2 58.8(7) . 3 ?
O1 Th2 O5 137.0(4) . . ?
O1 Th2 O5 137.0(4) 3 . ?
O1 Th2 O8 139.3(4) . . ?
O1 Th2 O8 139.3(4) 3 13_565 ?
O1 Th2 O8 81.3(6) . 13_565 ?
O1 Th2 O8 81.3(6) 3 . ?
O1 Th2 O7 133.9(8) 3 . ?
O1 Th2 O7 133.9(8) . . ?
O1 Th2 O2 87.6(8) 3 . ?
O1 Th2 O2 87.6(8) . 3 ?
O1 Th2 O2 58.0(6) 3 3 ?
O1 Th2 O2 58.0(6) . . ?
O1 Th2 O1 59.5(10) . 3 ?
O2A Th2 O2A 73.8(6) . 3 ?
O2A Th2 O1A 73.3(5) . . ?
O2A Th2 O1A 116.7(7) 3 . ?
O2A Th2 O1A 73.3(5) 3 3 ?
O2A Th2 O1A 116.7(7) . 3 ?
O1A Th2 O1A 75.6(8) 3 . ?
O6 Th3 O6 79.27(13) 2 3 ?
O6 Th3 O6 128.9(3) . 2 ?
O6 Th3 O6 128.9(3) 4 3 ?
O6 Th3 O6 79.27(13) 4 2 ?
O6 Th3 O6 79.27(13) . 4 ?
O6 Th3 O6 79.27(13) . 3 ?
O6 Th3 O2A 140.26(6) . 4 ?
O6 Th3 O2A 71.0(3) 2 4 ?
O6 Th3 O2A 71.0(3) 3 3 ?
O6 Th3 O2A 71.0(3) 4 4 ?
O6 Th3 O2A 140.26(6) 2 3 ?
O6 Th3 O2A 140.26(6) 4 2 ?
O6 Th3 O2A 71.0(3) . 3 ?
O6 Th3 O2A 71.0(3) . . ?
O6 Th3 O2A 140.26(6) 4 3 ?
O6 Th3 O2A 140.26(6) 3 4 ?
O6 Th3 O2A 71.0(3) 2 2 ?
O6 Th3 O2A 140.26(6) 3 . ?
O6 Th3 O2A 140.26(6) 2 . ?
O6 Th3 O2A 71.0(3) 4 . ?
O6 Th3 O2A 71.0(3) 3 2 ?
O6 Th3 O2A 140.26(6) . 2 ?
O2 Th3 O6 81.6(4) 4 2 ?
O2 Th3 O6 81.6(4) . 4 ?
O2 Th3 O6 81.6(4) . . ?
O2 Th3 O6 81.6(4) 4 4 ?
O2 Th3 O6 139.11(14) 3 2 ?
O2 Th3 O6 139.11(14) 4 3 ?
O2 Th3 O6 81.6(4) 2 2 ?
O2 Th3 O6 139.11(15) . 2 ?
O2 Th3 O6 139.11(15) 2 . ?
O2 Th3 O6 139.11(14) 4 . ?
O2 Th3 O6 81.6(4) 2 3 ?
O2 Th3 O6 81.6(4) 3 . ?
O2 Th3 O6 139.11(15) 2 4 ?
O2 Th3 O6 139.11(15) . 3 ?
O2 Th3 O6 139.11(14) 3 4 ?
O2 Th3 O6 81.6(4) 3 3 ?
O2 Th3 O2 89.9(9) 2 . ?
O2 Th3 O2 59.9(5) 3 2 ?
O2 Th3 O2 59.9(5) 4 . ?
O2 Th3 O2 59.9(5) 2 4 ?
O2 Th3 O2 59.9(5) 3 . ?
O2 Th3 O2 89.9(9) 3 4 ?
O2A Th3 O2A 74.7(3) 3 2 ?
O2A Th3 O2A 74.7(3) 4 2 ?
O2A Th3 O2A 118.3(7) 3 4 ?
O2A Th3 O2A 118.3(7) 2 . ?
O2A Th3 O2A 74.7(3) 4 . ?
O2A Th3 O2A 74.7(3) 3 . ?
C1 O3 Th1 138.9(6) . . ?
Th2 O4 Na1 117.1(3) . . ?
C1 O4 Th2 134.4(6) . . ?
C1 O4 Na1 108.5(6) . . ?
C2 O5 Th2 136.4(7) . . ?
C2 O6 Th3 135.9(7) . . ?
C4 O8 Th2 137.6(5) . . ?
Th2 O7 Na1 117.5(3) . . ?
C3 O7 Th2 148.1(7) . . ?
C3 O7 Na1 94.4(7) . . ?
O3 C1 O4 126.9(9) . . ?
O3 C1 H1 116.5 . . ?
O4 C1 H1 116.5 . . ?
O5 C2 O6 128.6(10) . . ?
O5 C2 H2 115.7 . . ?
O6 C2 H2 115.7 . . ?
O7 C3 O7 122.6(13) 2_655 . ?
O7 C3 Na1 61.3(6) . . ?
O7 C3 Na1 61.3(6) 2_655 . ?
O7 C3 H3 118.7(6) . . ?
O7 C3 H3 118.7(6) 2_655 . ?
Na1 C3 H3 180.0 . . ?
O8 C4 O8 127.1(9) . 16 ?
O8 C4 H4 116.4 16 . ?
O8 C4 H4 116.4 . . ?
Th2 O2 Th2 118.1(6) . 4 ?
Th3 O2 Th2 117.4(4) . 4 ?
Th3 O2 Th2 117.4(4) . . ?
Th1 O1 Th2 116.8(5) . 4 ?
Th1 O1 Th2 116.8(5) . . ?
Th2 O1 Th2 118.9(7) . 4 ?
Th2 O2A Th2 106.4(5) . 4 ?
Th3 O2A Th2 105.4(4) . . ?
Th3 O2A Th2 105.4(4) . 4 ?
Th1 O1A Th2 103.6(8) . 4 ?
Th1 O1A Th2 103.6(8) . . ?
Th2 O1A Th2 106.2(9) . 4 ?
O4 Na1 O4 90.25(2) 11_667 2_655 ?
O4 Na1 O4 90.25(2) . 11_667 ?
O4 Na1 O4 172.4(3) . 2_655 ?
O4 Na1 O4 90.25(2) . 12_657 ?
O4 Na1 O4 172.4(3) 11_667 12_657 ?
O4 Na1 O4 90.25(2) 12_657 2_655 ?
O4 Na1 O7 93.48(14) 2_655 12_657 ?
O4 Na1 O7 93.48(14) . 11_667 ?
O4 Na1 O7 61.9(2) 2_655 2_655 ?
O4 Na1 O7 93.48(14) . 12_657 ?
O4 Na1 O7 61.9(2) 11_667 11_667 ?
O4 Na1 O7 61.9(2) 12_657 12_657 ?
O4 Na1 O7 93.48(14) 11_667 2_655 ?
O4 Na1 O7 93.48(14) 11_667 . ?
O4 Na1 O7 93.48(14) 12_657 . ?
O4 Na1 O7 110.5(2) 11_667 12_657 ?
O4 Na1 O7 110.5(2) . 2_655 ?
O4 Na1 O7 110.5(2) 2_655 . ?
O4 Na1 O7 93.48(14) 2_655 11_667 ?
O4 Na1 O7 93.48(14) 12_657 2_655 ?
O4 Na1 O7 61.9(2) . . ?
O4 Na1 O7 110.5(2) 12_657 11_667 ?
O4 Na1 C3 93.82(15) . 11_667 ?
O4 Na1 C3 93.82(15) 11_667 . ?
O4 Na1 C3 86.18(15) 11_667 11_667 ?
O4 Na1 C3 86.18(15) . . ?
O4 Na1 C3 86.18(15) 12_657 11_667 ?
O4 Na1 C3 93.82(15) 12_657 . ?
O4 Na1 C3 86.18(15) 2_655 . ?
O4 Na1 C3 93.82(15) 2_655 11_667 ?
O7 Na1 O7 146.15(19) 12_657 2_655 ?
O7 Na1 O7 48.6(3) 11_667 12_657 ?
O7 Na1 O7 146.15(19) 11_667 . ?
O7 Na1 O7 146.15(19) 11_667 2_655 ?
O7 Na1 O7 146.15(19) 12_657 . ?
O7 Na1 O7 48.6(3) . 2_655 ?
O7 Na1 C3 24.31(14) 2_655 . ?
O7 Na1 C3 155.69(14) 2_655 11_667 ?
O7 Na1 C3 24.31(14) 12_657 11_667 ?
O7 Na1 C3 155.69(14) 12_657 . ?
O7 Na1 C3 155.69(14) 11_667 . ?
O7 Na1 C3 24.31(14) 11_667 11_667 ?
O7 Na1 C3 155.69(14) . 11_667 ?
O7 Na1 C3 24.31(14) . . ?
C3 Na1 C3 180.0 11_667 . ?
Th3 O9 Th1 180.0 . 1_554 ?

_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_5
_database_code_depnum_ccdc_archive 'CCDC 1934858'
loop_
_audit_author_name
_audit_author_address
'Zi-Jian Li'
;Shanghai Institute of Applied Physics, CAS
China
;
_audit_update_record             
;
2019-06-18 deposited with the CCDC.	2019-10-30 downloaded from the CCDC.
;
_audit_creation_date             2019-06-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.25(C72 H44 O144 Th16)'
_chemical_formula_sum            'C18 H11 O36 Th4'
_chemical_formula_weight         1731.43
_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      orthorhombic
_space_group_IT_number           63
_space_group_name_H-M_alt        'C m c m'
_space_group_name_Hall           '-C 2c 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'x, -y, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z-1/2'
'x+1/2, -y+1/2, z-1/2'
'-x+1/2, y+1/2, z'

_cell_length_a                   18.354(2)
_cell_length_b                   13.1655(14)
_cell_length_c                   18.3476(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4433.6(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9414
_cell_measurement_temperature    301(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      2.92
_shelx_estimated_absorpt_T_max   0.346
_shelx_estimated_absorpt_T_min   0.295
_exptl_absorpt_coefficient_mu    13.477
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5117
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1529 before and 0.0807 after correction.
The Ratio of minimum to maximum transmission is 0.6863.
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    2.594
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3068
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0724
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            25983
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.525
_diffrn_reflns_theta_min         2.204
_diffrn_ambient_temperature      301.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_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                2429
_reflns_number_total             2699
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         3.812
_refine_diff_density_min         -3.428
_refine_diff_density_rms         0.339
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.173
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     171
_refine_ls_number_reflns         2699
_refine_ls_number_restraints     293
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0437
_refine_ls_restrained_S_all      1.160
_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)+(0.0460P)²+231.8530P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1166
_refine_ls_wR_factor_ref         0.1199
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 O1-C1 = O2-C1
 1.25 with sigma of 0.02
 O5-C3
 1.28 with sigma of 0.02
 O5-O5_$1
 2.2 with sigma of 0.02
 O9-C5 = O8-C5
 1.28 with sigma of 0.02
 O9-O8
 2.2 with sigma of 0.02
 O1-C1 \\sim C1-O2
 with sigma of 0.02
 O1-C1A \\sim C1A-O2
 with sigma of 0.02
 O3-C2 \\sim C2-O4
 with sigma of 0.02
 O3-C2A \\sim C2A-O4
 with sigma of 0.02
3. 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
Uanis(C1A) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4. 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
5. Others
 Sof(C1A)=Sof(H1A)=0.5*(1-FVAR(2))
 Sof(C1)=Sof(H1)=0.5*FVAR(2)
 Sof(C2A)=Sof(H2A)=1-FVAR(2)
 Sof(C2)=Sof(H2)=FVAR(2)
 Fixed Sof: C8(0.25) C6(0.25)
6.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C1(H1), C4(H4), C2(H2), C1A(H1A), C2A(H2A)
;
_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
Th2 Th 0.5000 0.74947(3) 0.43813(3) 0.01452(15) Uani 1 2 d S TU P . .
Th1 Th 0.81215(2) 0.87461(4) 0.2500 0.01597(15) Uani 1 2 d S TU P A .
O4 O 0.9148(7) 0.7480(7) 0.0395(6) 0.053(3) Uani 1 1 d D U . . .
O8 O 0.4200(6) 0.6328(7) 0.3763(6) 0.054(3) Uani 1 1 d D U . . .
O9 O 0.3663(6) 0.4964(8) 0.3304(6) 0.062(3) Uani 1 1 d D U . . .
O11 O 0.5000 0.8035(11) 0.3095(7) 0.047(3) Uani 1 2 d S TU P . .
O1 O 0.7810(8) 0.7024(9) 0.2500 0.048(3) Uani 1 2 d DS TU P . .
O6 O 0.7095(6) 0.8691(9) 0.3329(6) 0.056(3) Uani 1 1 d . U . . .
O12 O 0.5000 0.9226(9) 0.4780(7) 0.039(3) Uani 1 2 d S TU P . .
O7 O 0.6151(5) 0.8366(7) 0.4033(5) 0.041(2) Uani 1 1 d . U . . .
O5 O 0.9400(4) 0.8321(14) 0.2500 0.063(4) Uani 1 2 d DS TU P . .
O10 O 0.5000 0.5828(9) 0.4998(9) 0.051(3) Uani 1 2 d S TU P . .
O3 O 0.8495(6) 0.7903(9) 0.1335(6) 0.057(3) Uani 1 1 d D U . . .
O2 O 0.7597(8) 0.5358(9) 0.2500 0.052(4) Uani 1 2 d DS TU P . .
C7 C 0.5000 0.771(3) 0.2500 0.058(8) Uani 1 4 d S TU P . .
H7 H 0.5000 0.7005 0.2500 0.070 Uiso 1 4 calc RS T P . .
C1 C 0.745(2) 0.6254(11) 0.2500 0.041(8) Uani 0.30(4) 2 d DS TU P A 1
H1 H 0.6953 0.6379 0.2500 0.050 Uiso 0.30(4) 2 calc RS T P A 1
C4 C 0.6645(10) 0.8233(14) 0.3605(11) 0.070(5) Uani 1 1 d . U . . .
H4 H 0.6662 0.7557 0.3458 0.084 Uiso 1 1 calc R . . . .
C2 C 0.8942(19) 0.798(2) 0.0884(14) 0.051(6) Uani 0.59(6) 1 d D U . A 1
H2 H 0.9196 0.8594 0.0919 0.062 Uiso 0.59(6) 1 calc R . . A 1
C5 C 0.3908(13) 0.5531(13) 0.3736(12) 0.093(6) Uani 1 1 d D U . . .
C3 C 1.0000 0.869(3) 0.2500 0.092(11) Uani 1 4 d DS TU P A .
C1A C 0.8091(11) 0.6134(10) 0.2500 0.023(4) Uani 0.70(4) 2 d DS TU P A 2
H1A H 0.8591 0.6025 0.2500 0.027 Uiso 0.70(4) 2 calc RS T P A 2
C2A C 0.869(2) 0.766(3) 0.0761(15) 0.039(7) Uani 0.41(6) 1 d D U . A 2
H2A H 0.8266 0.7563 0.0486 0.047 Uiso 0.41(6) 1 calc R . . A 2
C8 C 0.5229(18) 1.0000 0.5000 0.046(8) Uani 0.5 2 d S TU P . .
C6 C 0.476(2) 0.5000 0.5000 0.054(8) Uani 0.5 2 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
Th2 O4 2.430(11) 15_466 ?
Th2 O4 2.430(11) 6_665 ?
Th2 O8 2.409(8) . ?
Th2 O8 2.409(8) 12_655 ?
Th2 O11 2.466(13) . ?
Th2 O12 2.394(11) . ?
Th2 O7 2.487(8) . ?
Th2 O7 2.487(8) 12_655 ?
Th2 O10 2.468(12) . ?
Th1 O9 2.395(8) 5 ?
Th1 O9 2.395(8) 14_556 ?
Th1 O1 2.338(12) . ?
Th1 O6 2.422(9) . ?
Th1 O6 2.422(9) 10_556 ?
Th1 O5 2.411(9) . ?
Th1 O3 2.504(10) 10_556 ?
Th1 O3 2.504(10) . ?
Th1 O2 2.498(12) 7_655 ?
O4 Th2 2.430(11) 6_664 ?
O4 C2 1.177(18) . ?
O4 C2A 1.105(19) . ?
O8 C5 1.179(14) . ?
O9 Th1 2.395(8) 5_445 ?
O9 C5 1.177(14) . ?
O11 C7 1.171(18) . ?
O1 C1 1.208(16) . ?
O1 C1A 1.279(17) . ?
O6 C4 1.142(18) . ?
O12 C8 1.174(16) . ?
O12 C8 1.174(16) 9_676 ?
O7 C4 1.212(16) . ?
O5 C3 1.203(16) . ?
O10 C6 1.178(19) . ?
O10 C6 1.178(19) 9_666 ?
O3 C2 1.171(17) . ?
O3 C2A 1.158(19) . ?
O2 Th1 2.498(12) 7_645 ?
O2 C1 1.209(16) . ?
O2 C1A 1.367(17) . ?
C7 O11 1.171(18) 10_556 ?
C7 H7 0.9300 . ?
C1 H1 0.9300 . ?
C4 H4 0.9300 . ?
C2 H2 0.9300 . ?
C3 O5 1.203(16) 3_755 ?
C1A H1A 0.9300 . ?
C2A H2A 0.9300 . ?
C8 O12 1.174(16) 9_676 ?
C8 C8 0.84(7) 9_676 ?
C6 O10 1.178(19) 9_666 ?
C6 C6 0.89(8) 9_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
O4 Th2 O4 80.1(6) 6_665 15_466 ?
O4 Th2 O11 136.8(3) 6_665 . ?
O4 Th2 O11 136.8(3) 15_466 . ?
O4 Th2 O7 69.2(4) 6_665 . ?
O4 Th2 O7 69.2(4) 15_466 12_655 ?
O4 Th2 O7 137.5(4) 6_665 12_655 ?
O4 Th2 O7 137.5(4) 15_466 . ?
O4 Th2 O10 70.2(4) 15_466 . ?
O4 Th2 O10 70.2(4) 6_665 . ?
O8 Th2 O4 139.6(3) 12_655 15_466 ?
O8 Th2 O4 88.7(4) 12_655 6_665 ?
O8 Th2 O4 139.6(3) . 6_665 ?
O8 Th2 O4 88.7(4) . 15_466 ?
O8 Th2 O8 75.1(6) 12_655 . ?
O8 Th2 O11 74.5(4) 12_655 . ?
O8 Th2 O11 74.5(4) . . ?
O8 Th2 O7 133.7(4) . . ?
O8 Th2 O7 133.7(4) 12_655 12_655 ?
O8 Th2 O7 69.9(3) . 12_655 ?
O8 Th2 O7 69.9(3) 12_655 . ?
O8 Th2 O10 69.4(4) . . ?
O8 Th2 O10 69.4(4) 12_655 . ?
O11 Th2 O7 67.7(3) . 12_655 ?
O11 Th2 O7 67.7(3) . . ?
O11 Th2 O10 134.0(5) . . ?
O12 Th2 O4 75.7(3) . 15_466 ?
O12 Th2 O4 75.7(3) . 6_665 ?
O12 Th2 O8 138.7(3) . 12_655 ?
O12 Th2 O8 138.7(3) . . ?
O12 Th2 O11 91.0(5) . . ?
O12 Th2 O7 68.9(3) . . ?
O12 Th2 O7 68.9(3) . 12_655 ?
O12 Th2 O10 135.0(5) . . ?
O7 Th2 O7 116.2(5) . 12_655 ?
O10 Th2 O7 121.9(2) . . ?
O10 Th2 O7 121.9(2) . 12_655 ?
O9 Th1 O9 76.1(6) 5 14_556 ?
O9 Th1 O6 136.9(4) 5 10_556 ?
O9 Th1 O6 87.5(4) 5 . ?
O9 Th1 O6 136.9(4) 14_556 . ?
O9 Th1 O6 87.5(4) 14_556 10_556 ?
O9 Th1 O5 75.6(5) 14_556 . ?
O9 Th1 O5 75.6(5) 5 . ?
O9 Th1 O3 69.9(4) 14_556 . ?
O9 Th1 O3 135.1(4) 14_556 10_556 ?
O9 Th1 O3 69.9(4) 5 10_556 ?
O9 Th1 O3 135.1(4) 5 . ?
O9 Th1 O2 69.5(4) 5 7_655 ?
O9 Th1 O2 69.5(4) 14_556 7_655 ?
O1 Th1 O9 138.6(3) . 5 ?
O1 Th1 O9 138.6(3) . 14_556 ?
O1 Th1 O6 77.3(4) . . ?
O1 Th1 O6 77.3(4) . 10_556 ?
O1 Th1 O5 90.7(6) . . ?
O1 Th1 O3 68.7(3) . . ?
O1 Th1 O3 68.7(3) . 10_556 ?
O1 Th1 O2 134.0(5) . 7_655 ?
O6 Th1 O6 77.8(6) 10_556 . ?
O6 Th1 O3 70.4(4) . 10_556 ?
O6 Th1 O3 137.4(4) 10_556 10_556 ?
O6 Th1 O3 137.4(4) . . ?
O6 Th1 O3 70.4(4) 10_556 . ?
O6 Th1 O2 67.4(4) 10_556 7_655 ?
O6 Th1 O2 67.4(4) . 7_655 ?
O5 Th1 O6 138.5(3) . 10_556 ?
O5 Th1 O6 138.5(3) . . ?
O5 Th1 O3 68.3(3) . 10_556 ?
O5 Th1 O3 68.3(3) . . ?
O5 Th1 O2 135.2(5) . 7_655 ?
O3 Th1 O3 117.2(6) . 10_556 ?
O2 Th1 O3 121.4(3) 7_655 10_556 ?
O2 Th1 O3 121.4(3) 7_655 . ?
C2 O4 Th2 141.4(17) . 6_664 ?
C2A O4 Th2 163(2) . 6_664 ?
C5 O8 Th2 149.9(13) . . ?
C5 O9 Th1 175.7(15) . 5_445 ?
C7 O11 Th2 141.9(19) . . ?
C1 O1 Th1 161.2(19) . . ?
C1A O1 Th1 142.1(13) . . ?
C4 O6 Th1 149.0(12) . . ?
C8 O12 Th2 158.6(15) . . ?
C8 O12 Th2 158.6(15) 9_676 . ?
C8 O12 C8 42(3) . 9_676 ?
C4 O7 Th2 137.3(11) . . ?
C3 O5 Th1 143.0(19) . . ?
C6 O10 Th2 145.5(14) . . ?
C6 O10 Th2 145.5(14) 9_666 . ?
C6 O10 C6 45(4) . 9_666 ?
C2 O3 Th1 139.0(19) . . ?
C2A O3 Th1 170(3) . . ?
C1 O2 Th1 135.5(19) . 7_645 ?
C1A O2 Th1 170.2(12) . 7_645 ?
O11 C7 O11 137(4) . 10_556 ?
O11 C7 H7 111.3 . . ?
O11 C7 H7 111.3 10_556 . ?
O1 C1 O2 134(3) . . ?
O1 C1 H1 112.8 . . ?
O2 C1 H1 112.8 . . ?
O6 C4 O7 138.8(19) . . ?
O6 C4 H4 110.6 . . ?
O7 C4 H4 110.6 . . ?
O4 C2 H2 112.3 . . ?
O3 C2 O4 135(3) . . ?
O3 C2 H2 112.3 . . ?
O9 C5 O8 140(2) . . ?
O5 C3 O5 133(4) . 3_755 ?
O1 C1A O2 114.6(17) . . ?
O1 C1A H1A 122.7 . . ?
O2 C1A H1A 122.7 . . ?
O4 C2A O3 147(5) . . ?
O4 C2A H2A 106.3 . . ?
O3 C2A H2A 106.3 . . ?
O12 C8 O12 138(3) . 9_676 ?
C8 C8 O12 69.0(15) 9_676 . ?
C8 C8 O12 69.0(15) 9_676 9_676 ?
O10 C6 O10 135(4) 9_666 . ?
C6 C6 O10 67.7(19) 9_666 9_666 ?
C6 C6 O10 67.7(19) 9_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_6
_database_code_depnum_ccdc_archive 'CCDC 1934857'
loop_
_audit_author_name
_audit_author_address
'Zi-Jian Li'
;Shanghai Institute of Applied Physics, CAS
China
;
_audit_update_record             
;
2019-06-18 deposited with the CCDC.	2019-10-30 downloaded from the CCDC.
;
_audit_creation_date             2019-05-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C11 H17 N O18 Th2'
_chemical_formula_sum            'C11 H17 N O18 Th2'
_chemical_formula_weight         915.33
_chemical_absolute_configuration ?
_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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   6.76770(10)
_cell_length_b                   12.7311(2)
_cell_length_c                   23.8922(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2058.56(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9936
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.02
_shelx_estimated_absorpt_T_max   0.670
_shelx_estimated_absorpt_T_min   0.236
_exptl_absorpt_coefficient_mu    14.523
_exptl_absorpt_correction_T_max  0.647
_exptl_absorpt_correction_T_min  0.258
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1030 before and 0.0614 after correction.
The Ratio of minimum to maximum transmission is 0.7634.
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    2.953
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1656
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_unetI/netI     0.0293
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            19688
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.528
_diffrn_reflns_theta_min         2.338
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.742
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                4565
_reflns_number_total             4736
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.557
_refine_diff_density_min         -0.712
_refine_diff_density_rms         0.134
_refine_ls_abs_structure_details 
;
 Flack x determined using 1894 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.347(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         4736
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0206
_refine_ls_R_factor_gt           0.0191
_refine_ls_restrained_S_all      1.048
_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)+(0.0143P)²+6.5213P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0427
_refine_ls_wR_factor_ref         0.0435
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C4(H4), C9(H9), C3(H3), C7(H7), C8(H8), C2(H2), C6(H6), C5(H5)
2.b Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C10(H10A,H10B,H10C)
;
_atom_sites_solution_hydrogens   mixed
_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 0.61574(3) 0.34598(2) 0.38795(2) 0.00691(6) Uani 1 1 d . . . . .
Th2 Th 0.48481(3) 0.34742(2) 0.09948(2) 0.00647(6) Uani 1 1 d . . . . .
O6 O -0.0497(8) 0.4200(4) 0.3835(3) 0.0157(12) Uani 1 1 d . . . . .
O2 O 0.8022(9) 0.5635(4) 0.5296(2) 0.0148(12) Uani 1 1 d . . . . .
O11 O 0.5467(9) 0.1901(4) 0.1552(2) 0.0152(13) Uani 1 1 d . . . . .
O15 O 0.6684(9) 0.2286(4) 0.0377(2) 0.0161(12) Uani 1 1 d . . . . .
O14 O 1.1481(8) 0.3848(4) 0.1295(3) 0.0184(13) Uani 1 1 d . . . . .
O13 O 0.8222(8) 0.3707(4) 0.1343(2) 0.0155(12) Uani 1 1 d . . . . .
O3 O 0.4241(9) 0.2746(4) 0.4695(3) 0.0176(12) Uani 1 1 d . . . . .
O4 O 0.3124(9) 0.2681(4) 0.5570(2) 0.0174(12) Uani 1 1 d . . . . .
O1 O 0.6633(8) 0.4558(4) 0.4694(2) 0.0155(12) Uani 1 1 d . . . . .
O17 O 0.2597(9) 0.1980(4) 0.0704(3) 0.0166(12) Uani 1 1 d . . . . .
O5 O 0.2781(8) 0.4184(4) 0.3877(3) 0.0144(11) Uani 1 1 d . . . . .
O12 O 0.3883(8) 0.0413(4) 0.1352(2) 0.0140(11) Uani 1 1 d . . . . .
O7 O 0.4196(9) 0.1959(4) 0.3584(3) 0.0171(13) Uani 1 1 d . . . . .
O18 O 0.8257(8) 0.2426(4) 0.3238(2) 0.0169(12) Uani 1 1 d . . . . .
O8 O 0.5186(8) 0.0375(4) 0.3862(2) 0.0141(11) Uani 1 1 d . . . . .
O10 O 0.4699(9) 0.3877(4) 0.1998(2) 0.0144(11) Uani 1 1 d . . . . .
O16 O 0.8027(9) 0.1038(4) -0.0151(2) 0.0150(12) Uani 1 1 d . . . . .
O9 O 0.5237(10) 0.3822(4) 0.2910(2) 0.0171(12) Uani 1 1 d . . . . .
C1 C 0.7997(13) 0.4809(6) 0.5020(3) 0.0161(17) Uani 1 1 d . . . . .
H1 H 0.9080 0.4340 0.5059 0.019 Uiso 1 1 calc R . . . .
C4 C 0.3960(14) 0.0990(6) 0.3655(4) 0.0184(18) Uani 1 1 d . . . . .
H4 H 0.2732 0.0700 0.3541 0.022 Uiso 1 1 calc R . . . .
C9 C 0.8534(11) 0.1499(7) 0.3086(3) 0.0165(15) Uani 1 1 d . . . . .
H9 H 0.7894 0.0955 0.3289 0.020 Uiso 1 1 calc R . . . .
C3 C 0.1140(12) 0.3755(6) 0.3874(4) 0.0193(17) Uani 1 1 d . . . . .
H3 H 0.1125 0.3011 0.3904 0.023 Uiso 1 1 calc R . . . .
C7 C 0.9836(11) 0.3615(6) 0.1104(4) 0.0183(16) Uani 1 1 d . . . . .
H7 H 0.9810 0.3335 0.0735 0.022 Uiso 1 1 calc R . . . .
N1 N 0.9659(11) 0.1236(5) 0.2662(3) 0.0194(15) Uani 1 1 d . . . . .
C8 C 0.7156(13) 0.1346(6) 0.0278(3) 0.0172(17) Uani 1 1 d . . . . .
H8 H 0.6822 0.0834 0.0552 0.021 Uiso 1 1 calc R . . . .
C2 C 0.3514(13) 0.3164(6) 0.5121(4) 0.0189(18) Uani 1 1 d . . . . .
H2 H 0.3235 0.3895 0.5106 0.023 Uiso 1 1 calc R . . . .
C6 C 0.5132(13) 0.0931(6) 0.1619(3) 0.0144(16) Uani 1 1 d . . . . .
H6 H 0.5889 0.0571 0.1893 0.017 Uiso 1 1 calc R . . . .
C5 C 0.5435(12) 0.3490(8) 0.2428(3) 0.0186(15) Uani 1 1 d . . . . .
H5 H 0.6227 0.2881 0.2381 0.022 Uiso 1 1 calc R . . . .
C11 C 0.9910(18) 0.0133(7) 0.2501(4) 0.031(2) Uani 1 1 d . . . . .
H11A H 0.9188 -0.0317 0.2763 0.047 Uiso 1 1 calc GR . . . .
H11B H 1.1317 -0.0049 0.2509 0.047 Uiso 1 1 calc GR . . . .
H11C H 0.9394 0.0028 0.2121 0.047 Uiso 1 1 calc GR . . . .
C10 C 1.0684(19) 0.2024(8) 0.2339(5) 0.046(4) Uani 1 1 d . . . . .
H10A H 1.0317 0.1955 0.1943 0.070 Uiso 1 1 calc GR . . . .
H10B H 1.2113 0.1926 0.2379 0.070 Uiso 1 1 calc GR . . . .
H10C H 1.0316 0.2724 0.2473 0.070 Uiso 1 1 calc GR . . . .
H17A H 0.266(13) 0.132(7) 0.087(4) 0.01(2) Uiso 1 1 d . . . . .
H17B H 0.253(14) 0.194(7) 0.036(4) 0.01(2) Uiso 1 1 d . . . . .


_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 O6 2.454(6) 1_655 ?
Th1 O3 2.510(6) . ?
Th1 O4 2.368(5) 4_556 ?
Th1 O1 2.417(5) . ?
Th1 O5 2.464(5) . ?
Th1 O12 2.547(5) 3_655 ?
Th1 O7 2.431(6) . ?
Th1 O18 2.470(6) . ?
Th1 O9 2.443(6) . ?
Th2 O2 2.480(6) 2_664 ?
Th2 O11 2.441(5) . ?
Th2 O15 2.452(6) . ?
Th2 O14 2.436(6) 1_455 ?
Th2 O13 2.448(5) . ?
Th2 O17 2.535(6) . ?
Th2 O8 2.444(5) 3_655 ?
Th2 O10 2.454(5) . ?
Th2 O16 2.444(6) 4_455 ?
O6 Th1 2.454(6) 1_455 ?
O6 C3 1.248(10) . ?
O2 Th2 2.480(6) 2_665 ?
O2 C1 1.241(10) . ?
O11 C6 1.266(9) . ?
O15 C8 1.260(9) . ?
O14 Th2 2.436(6) 1_655 ?
O14 C7 1.240(9) . ?
O13 C7 1.239(10) . ?
O3 C2 1.249(10) . ?
O4 Th1 2.368(5) 4_456 ?
O4 C2 1.266(10) . ?
O1 C1 1.250(10) . ?
O17 H17A 0.93(9) . ?
O17 H17B 0.84(10) . ?
O5 C3 1.238(10) . ?
O12 Th1 2.547(5) 3_645 ?
O12 C6 1.247(10) . ?
O7 C4 1.256(9) . ?
O18 C9 1.249(10) . ?
O8 Th2 2.444(5) 3_645 ?
O8 C4 1.243(10) . ?
O10 C5 1.242(10) . ?
O16 Th2 2.444(6) 4 ?
O16 C8 1.246(10) . ?
O9 C5 1.234(9) . ?
C1 H1 0.9500 . ?
C4 H4 0.9500 . ?
C9 H9 0.9500 . ?
C9 N1 1.310(10) . ?
C3 H3 0.9500 . ?
C7 H7 0.9500 . ?
N1 C11 1.467(11) . ?
N1 C10 1.443(12) . ?
C8 H8 0.9500 . ?
C2 H2 0.9500 . ?
C6 H6 0.9500 . ?
C5 H5 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?

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
O6 Th1 O3 130.5(2) 1_655 . ?
O6 Th1 O5 135.36(16) 1_655 . ?
O6 Th1 O12 68.04(18) 1_655 3_655 ?
O6 Th1 O18 69.33(19) 1_655 . ?
O3 Th1 O12 121.09(18) . 3_655 ?
O4 Th1 O6 75.0(2) 4_556 1_655 ?
O4 Th1 O3 68.8(2) 4_556 . ?
O4 Th1 O1 80.4(2) 4_556 . ?
O4 Th1 O5 138.8(2) 4_556 . ?
O4 Th1 O12 136.49(19) 4_556 3_655 ?
O4 Th1 O7 89.2(2) 4_556 . ?
O4 Th1 O18 72.2(2) 4_556 . ?
O4 Th1 O9 141.76(19) 4_556 . ?
O1 Th1 O6 71.9(2) . 1_655 ?
O1 Th1 O3 69.73(19) . . ?
O1 Th1 O5 84.77(19) . . ?
O1 Th1 O12 67.17(18) . 3_655 ?
O1 Th1 O7 139.5(2) . . ?
O1 Th1 O18 136.96(19) . . ?
O1 Th1 O9 133.49(18) . . ?
O5 Th1 O3 70.01(19) . . ?
O5 Th1 O12 67.92(17) . 3_655 ?
O5 Th1 O18 137.02(19) . . ?
O7 Th1 O6 142.4(2) . 1_655 ?
O7 Th1 O3 70.1(2) . . ?
O7 Th1 O5 77.72(19) . . ?
O7 Th1 O12 134.27(19) . 3_655 ?
O7 Th1 O18 73.5(2) . . ?
O7 Th1 O9 74.6(2) . . ?
O18 Th1 O3 125.87(18) . . ?
O18 Th1 O12 113.04(18) . 3_655 ?
O9 Th1 O6 97.0(2) . 1_655 ?
O9 Th1 O3 132.3(2) . . ?
O9 Th1 O5 72.0(2) . . ?
O9 Th1 O12 66.86(17) . 3_655 ?
O9 Th1 O18 70.05(19) . . ?
O2 Th2 O17 120.5(2) 2_664 . ?
O11 Th2 O2 129.97(19) . 2_664 ?
O11 Th2 O15 74.59(19) . . ?
O11 Th2 O13 75.76(18) . . ?
O11 Th2 O17 68.71(19) . . ?
O11 Th2 O8 137.54(18) . 3_655 ?
O11 Th2 O10 69.26(18) . . ?
O11 Th2 O16 138.14(18) . 4_455 ?
O15 Th2 O2 65.34(19) . 2_664 ?
O15 Th2 O17 71.1(2) . . ?
O15 Th2 O10 137.53(19) . . ?
O14 Th2 O2 130.7(2) 1_455 2_664 ?
O14 Th2 O11 99.2(2) 1_455 . ?
O14 Th2 O15 140.5(2) 1_455 . ?
O14 Th2 O13 138.46(18) 1_455 . ?
O14 Th2 O17 70.44(19) 1_455 . ?
O14 Th2 O8 75.90(18) 1_455 3_655 ?
O14 Th2 O10 68.5(2) 1_455 . ?
O14 Th2 O16 73.8(2) 1_455 4_455 ?
O13 Th2 O2 68.36(19) . 2_664 ?
O13 Th2 O15 78.85(19) . . ?
O13 Th2 O17 138.15(18) . . ?
O13 Th2 O10 71.38(19) . . ?
O8 Th2 O2 69.32(18) 3_655 2_664 ?
O8 Th2 O15 134.45(18) 3_655 . ?
O8 Th2 O13 80.87(18) 3_655 . ?
O8 Th2 O17 140.89(19) 3_655 . ?
O8 Th2 O10 69.88(17) 3_655 . ?
O8 Th2 O16 81.92(18) 3_655 4_455 ?
O10 Th2 O2 125.86(19) . 2_664 ?
O10 Th2 O17 113.6(2) . . ?
O16 Th2 O2 67.77(19) 4_455 2_664 ?
O16 Th2 O15 85.17(19) 4_455 . ?
O16 Th2 O13 136.08(18) 4_455 . ?
O16 Th2 O17 70.18(19) 4_455 . ?
O16 Th2 O10 137.11(19) 4_455 . ?
C3 O6 Th1 129.9(5) . 1_455 ?
C1 O2 Th2 138.8(5) . 2_665 ?
C6 O11 Th2 147.0(6) . . ?
C8 O15 Th2 145.8(5) . . ?
C7 O14 Th2 133.2(6) . 1_655 ?
C7 O13 Th2 130.8(5) . . ?
C2 O3 Th1 133.0(5) . . ?
C2 O4 Th1 152.4(6) . 4_456 ?
C1 O1 Th1 138.5(5) . . ?
Th2 O17 H17A 122(5) . . ?
Th2 O17 H17B 111(6) . . ?
H17A O17 H17B 112(8) . . ?
C3 O5 Th1 131.8(5) . . ?
C6 O12 Th1 129.4(5) . 3_645 ?
C4 O7 Th1 143.4(6) . . ?
C9 O18 Th1 140.4(5) . . ?
C4 O8 Th2 132.3(5) . 3_645 ?
C5 O10 Th2 135.1(5) . . ?
C8 O16 Th2 146.9(5) . 4 ?
C5 O9 Th1 142.5(6) . . ?
O2 C1 O1 124.0(8) . . ?
O2 C1 H1 118.0 . . ?
O1 C1 H1 118.0 . . ?
O7 C4 H4 117.0 . . ?
O8 C4 O7 126.0(9) . . ?
O8 C4 H4 117.0 . . ?
O18 C9 H9 118.2 . . ?
O18 C9 N1 123.6(8) . . ?
N1 C9 H9 118.2 . . ?
O6 C3 H3 116.7 . . ?
O5 C3 O6 126.6(7) . . ?
O5 C3 H3 116.7 . . ?
O14 C7 H7 116.6 . . ?
O13 C7 O14 126.8(8) . . ?
O13 C7 H7 116.6 . . ?
C9 N1 C11 121.0(8) . . ?
C9 N1 C10 121.1(8) . . ?
C10 N1 C11 117.9(8) . . ?
O15 C8 H8 117.5 . . ?
O16 C8 O15 124.9(8) . . ?
O16 C8 H8 117.5 . . ?
O3 C2 O4 124.5(8) . . ?
O3 C2 H2 117.8 . . ?
O4 C2 H2 117.8 . . ?
O11 C6 H6 117.5 . . ?
O12 C6 O11 125.0(8) . . ?
O12 C6 H6 117.5 . . ?
O10 C5 H5 116.8 . . ?
O9 C5 O10 126.3(8) . . ?
O9 C5 H5 116.8 . . ?
N1 C11 H11A 109.5 . . ?
N1 C11 H11B 109.5 . . ?
N1 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N1 C10 H10A 109.5 . . ?
N1 C10 H10B 109.5 . . ?
N1 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?

_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_2_sq
_database_code_depnum_ccdc_archive 'CCDC 1934859'
loop_
_audit_author_name
_audit_author_address
'Zi-Jian Li'
;Shanghai Institute of Applied Physics, CAS
China
;
_audit_update_record             
;
2019-06-18 deposited with the CCDC.	2019-10-30 downloaded from the CCDC.
;
_audit_creation_date             2019-05-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.25(C36 H16 N4 O68 Th12)'
_chemical_formula_sum            'C9 H4 N O17 Th3'
_chemical_formula_weight         1094.25
_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      orthorhombic
_space_group_IT_number           69
_space_group_name_H-M_alt        'F m m m'
_space_group_name_Hall           '-F 2 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'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'
'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'
'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'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-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'
'-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'
'-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'

_cell_length_a                   16.4914(5)
_cell_length_b                   20.7320(5)
_cell_length_c                   14.1668(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4843.6(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9989
_cell_measurement_temperature    139(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.47
_shelx_estimated_absorpt_T_max   0.404
_shelx_estimated_absorpt_T_min   0.216
_exptl_absorpt_coefficient_mu    18.445
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            white
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    3.001
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3768
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   0.331
_exptl_transmission_factor_min   0.126
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_av_unetI/netI     0.0181
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11420
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.491
_diffrn_reflns_theta_min         2.470
_diffrn_ambient_temperature      139.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_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                1455
_reflns_number_total             1538
_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         0.547
_refine_diff_density_min         -0.963
_refine_diff_density_rms         0.151
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     115
_refine_ls_number_reflns         1538
_refine_ls_number_restraints     225
_refine_ls_R_factor_all          0.0148
_refine_ls_R_factor_gt           0.0133
_refine_ls_restrained_S_all      11.014
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0133P)²+32.0529P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0322
_refine_ls_wR_factor_ref         0.0329
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 O1-C1
 1.25 with sigma of 0.02
 O3-C2
 1.25 with sigma of 0.02
 O7-C4 = N1-C4
 1.25 with sigma of 0.02
 N1-C6
 1.45 with sigma of 0.02
 N1-C4
 1.45 with sigma of 0.02
3. 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
Uanis(O9A) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4. 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
5. Others
 Sof(O9A)=1-FVAR(1)
 Sof(O9)=FVAR(1)
 Fixed Sof: C2(0.5) C4(0.25) C5(0.25) C6(0.25)
6.a Aromatic/amide H refined with riding coordinates:
 C1(H1), 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 0.33260(2) 0.5000 0.5000 0.00992(6) Uani 1 4 d S TU P . .
Th2 Th 0.5000 0.5000 0.69307(2) 0.00949(6) Uani 1 4 d S TU P . .
Th3 Th 0.5000 0.63659(2) 0.5000 0.01169(6) Uani 1 4 d S TU P . .
O6 O 0.5000 0.68126(15) 0.6638(2) 0.0239(7) Uani 1 2 d S TU P A .
O4 O 0.6201(2) 0.5000 0.7918(3) 0.0361(9) Uani 1 2 d S TU P A .
O5 O 0.5000 0.60465(17) 0.7751(2) 0.0327(9) Uani 1 2 d S TU P A .
O2 O 0.3604(2) 0.68421(17) 0.5000 0.0324(9) Uani 1 2 d S TU P A .
O1 O 0.2657(2) 0.60653(19) 0.5000 0.0503(13) Uani 1 2 d DS TU P A .
O3 O 0.2355(2) 0.5000 0.3734(3) 0.0388(10) Uani 1 2 d DS TU P A .
O7 O 0.5000 0.7563(2) 0.5000 0.0360(13) Uani 1 4 d DS TU P . .
N1 N 0.5000 0.8651(3) 0.5000 0.0241(12) Uani 1 4 d DS TU P . .
C1 C 0.2890(4) 0.6631(3) 0.5000 0.0510(19) Uani 1 2 d DS TU P . .
H1 H 0.2475 0.6949 0.5000 0.061 Uiso 1 2 calc RS T P A .
C2 C 0.6788(4) 0.4805(3) 0.8236(5) 0.0270(17) Uani 0.5 1 d D U . . .
C3 C 0.5000 0.6614(2) 0.7479(3) 0.0255(10) Uani 1 2 d S TU P . .
H3 H 0.5000 0.6935 0.7957 0.031 Uiso 1 2 calc RS T P A .
C4 C 0.5374(6) 0.8062(4) 0.5000 0.0230(18) Uani 0.5 2 d DS TU P . .
C5 C 0.5809(7) 0.8776(5) 0.5000 0.036(2) Uani 0.5 2 d S TU P . .
C6 C 0.5614(7) 0.9197(5) 0.5000 0.030(2) Uani 0.5 2 d DS TU P . .
O9 O 0.4054(3) 0.4273(3) 0.6083(4) 0.0172(16) Uani 0.548(14) 1 d . U . A 1
O9A O 0.4329(4) 0.4455(3) 0.5785(4) 0.0077(15) Uani 0.452(14) 1 d . U . A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Th1 O1 2.469(4) . ?
Th1 O1 2.469(4) 19_565 ?
Th1 O3 2.404(4) 18_556 ?
Th1 O3 2.404(4) . ?
Th1 O9 2.464(5) . ?
Th1 O9 2.464(5) 19_565 ?
Th1 O9 2.464(5) 4_566 ?
Th1 O9 2.464(5) 18_556 ?
Th1 O9A 2.291(4) . ?
Th1 O9A 2.291(4) 18_556 ?
Th1 O9A 2.291(4) 19_565 ?
Th1 O9A 2.291(4) 4_566 ?
Th2 O4 2.425(3) 2_665 ?
Th2 O4 2.425(3) . ?
Th2 O5 2.461(3) . ?
Th2 O5 2.461(3) 2_665 ?
Th2 O9 2.480(5) 20_655 ?
Th2 O9 2.480(5) 2_665 ?
Th2 O9 2.480(5) . ?
Th2 O9 2.480(5) 19_565 ?
Th2 O9A 2.266(4) 2_665 ?
Th2 O9A 2.266(4) 19_565 ?
Th2 O9A 2.266(4) . ?
Th2 O9A 2.266(4) 20_655 ?
Th3 O6 2.499(3) 18_556 ?
Th3 O6 2.498(3) . ?
Th3 O2 2.504(4) . ?
Th3 O2 2.504(4) 3_656 ?
Th3 O7 2.481(5) . ?
Th3 O9 2.558(5) 17_666 ?
Th3 O9 2.558(5) 4_566 ?
Th3 O9 2.558(5) 2_665 ?
Th3 O9A 2.316(5) 4_566 ?
Th3 O9A 2.316(5) 2_665 ?
Th3 O9A 2.316(5) 19_565 ?
Th3 O9A 2.316(5) 17_666 ?
O6 C3 1.260(6) . ?
O4 C2 1.142(7) 19_565 ?
O4 C2 1.142(7) . ?
O5 C3 1.238(6) . ?
O2 C1 1.257(7) . ?
O1 C1 1.234(7) . ?
O3 C2 1.240(7) 27_464 ?
O3 C2 1.240(7) 9_454 ?
O7 C4 1.206(9) . ?
O7 C4 1.206(9) 3_656 ?
N1 C4 1.367(8) . ?
N1 C4 1.367(8) 3_656 ?
N1 C5 1.359(12) . ?
N1 C5 1.359(12) 3_656 ?
N1 C6 1.518(9) 3_656 ?
N1 C6 1.518(10) . ?
C2 O3 1.240(7) 9 ?
C2 C2 0.810(14) 19_565 ?
C4 C4 1.24(2) 3_656 ?
C4 C5 1.644(13) . ?
C5 C6 0.929(14) . ?
C6 C6 2.02(2) 3_656 ?
O9 Th3 2.558(5) 17_666 ?
O9A Th3 2.316(5) 17_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 Th1 O1 126.92(19) . 19_565 ?
O3 Th1 O1 72.69(7) 18_556 . ?
O3 Th1 O1 72.69(7) 18_556 19_565 ?
O3 Th1 O1 72.69(7) . . ?
O3 Th1 O1 72.69(7) . 19_565 ?
O3 Th1 O3 96.50(19) 18_556 . ?
O3 Th1 O9 81.92(17) 18_556 . ?
O3 Th1 O9 81.92(17) . 4_566 ?
O3 Th1 O9 142.10(12) 18_556 4_566 ?
O3 Th1 O9 81.92(17) 18_556 19_565 ?
O3 Th1 O9 142.10(12) . 19_565 ?
O3 Th1 O9 142.10(12) . . ?
O3 Th1 O9 81.92(17) . 18_556 ?
O3 Th1 O9 142.10(12) 18_556 18_556 ?
O9 Th1 O1 70.73(16) 4_566 . ?
O9 Th1 O1 139.93(10) 18_556 . ?
O9 Th1 O1 139.93(10) . . ?
O9 Th1 O1 70.73(16) 18_556 19_565 ?
O9 Th1 O1 139.93(10) 4_566 19_565 ?
O9 Th1 O1 139.93(10) 19_565 19_565 ?
O9 Th1 O1 70.73(16) . 19_565 ?
O9 Th1 O1 70.73(16) 19_565 . ?
O9 Th1 O9 77.1(2) 19_565 4_566 ?
O9 Th1 O9 121.7(3) 4_566 . ?
O9 Th1 O9 75.5(2) 18_556 4_566 ?
O9 Th1 O9 121.7(3) 19_565 18_556 ?
O9 Th1 O9 77.1(2) 18_556 . ?
O9 Th1 O9 75.5(2) 19_565 . ?
O9A Th1 O1 139.77(13) 4_566 19_565 ?
O9A Th1 O1 83.20(18) . 19_565 ?
O9A Th1 O1 83.20(18) 4_566 . ?
O9A Th1 O1 139.77(13) 19_565 19_565 ?
O9A Th1 O1 83.20(18) 19_565 . ?
O9A Th1 O1 83.20(18) 18_556 19_565 ?
O9A Th1 O1 139.77(13) 18_556 . ?
O9A Th1 O1 139.77(13) . . ?
O9A Th1 O3 147.47(11) . . ?
O9A Th1 O3 96.8(2) . 18_556 ?
O9A Th1 O3 96.8(2) 18_556 . ?
O9A Th1 O3 147.47(11) 19_565 . ?
O9A Th1 O3 96.8(2) 19_565 18_556 ?
O9A Th1 O3 147.47(11) 4_566 18_556 ?
O9A Th1 O3 147.47(11) 18_556 18_556 ?
O9A Th1 O3 96.8(2) 4_566 . ?
O9A Th1 O9A 87.6(4) 4_566 . ?
O9A Th1 O9A 58.1(3) 19_565 4_566 ?
O9A Th1 O9A 58.1(3) 18_556 . ?
O9A Th1 O9A 59.1(3) 19_565 . ?
O9A Th1 O9A 59.1(3) 4_566 18_556 ?
O9A Th1 O9A 87.6(4) 19_565 18_556 ?
O4 Th2 O4 109.56(18) . 2_665 ?
O4 Th2 O5 74.20(6) . . ?
O4 Th2 O5 74.20(6) 2_665 2_665 ?
O4 Th2 O5 74.20(6) . 2_665 ?
O4 Th2 O5 74.20(6) 2_665 . ?
O4 Th2 O9 76.41(17) . 20_655 ?
O4 Th2 O9 142.49(10) 2_665 2_665 ?
O4 Th2 O9 142.49(10) . . ?
O4 Th2 O9 76.41(17) 2_665 19_565 ?
O4 Th2 O9 142.49(10) 2_665 20_655 ?
O4 Th2 O9 142.49(10) . 19_565 ?
O4 Th2 O9 76.41(17) 2_665 . ?
O4 Th2 O9 76.41(17) . 2_665 ?
O5 Th2 O5 123.64(17) . 2_665 ?
O5 Th2 O9 72.09(15) 2_665 . ?
O5 Th2 O9 139.86(10) 2_665 19_565 ?
O5 Th2 O9 139.86(10) . . ?
O5 Th2 O9 72.10(15) . 19_565 ?
O5 Th2 O9 139.86(10) . 20_655 ?
O5 Th2 O9 139.86(10) 2_665 2_665 ?
O5 Th2 O9 72.10(15) 2_665 20_655 ?
O5 Th2 O9 72.10(15) . 2_665 ?
O9 Th2 O9 122.1(3) . 2_665 ?
O9 Th2 O9 78.0(2) 2_665 19_565 ?
O9 Th2 O9 74.9(2) . 19_565 ?
O9 Th2 O9 74.9(2) 2_665 20_655 ?
O9 Th2 O9 78.0(2) . 20_655 ?
O9 Th2 O9 122.1(3) 19_565 20_655 ?
O9A Th2 O4 144.31(12) 19_565 . ?
O9A Th2 O4 144.31(12) 20_655 2_665 ?
O9A Th2 O4 90.8(2) . 2_665 ?
O9A Th2 O4 90.8(2) 20_655 . ?
O9A Th2 O4 90.8(2) 19_565 2_665 ?
O9A Th2 O4 144.31(12) . . ?
O9A Th2 O4 90.8(2) 2_665 . ?
O9A Th2 O4 144.31(12) 2_665 2_665 ?
O9A Th2 O5 84.20(18) 2_665 . ?
O9A Th2 O5 141.03(12) 20_655 . ?
O9A Th2 O5 141.03(12) . . ?
O9A Th2 O5 141.03(12) 2_665 2_665 ?
O9A Th2 O5 84.19(18) 20_655 2_665 ?
O9A Th2 O5 141.03(12) 19_565 2_665 ?
O9A Th2 O5 84.19(18) . 2_665 ?
O9A Th2 O5 84.20(18) 19_565 . ?
O9A Th2 O9A 58.5(3) 20_655 . ?
O9A Th2 O9A 59.8(3) 20_655 2_665 ?
O9A Th2 O9A 88.5(4) 2_665 . ?
O9A Th2 O9A 58.5(3) 19_565 2_665 ?
O9A Th2 O9A 59.8(3) 19_565 . ?
O9A Th2 O9A 88.5(4) 20_655 19_565 ?
O6 Th3 O6 136.49(15) . 18_556 ?
O6 Th3 O2 81.60(4) . . ?
O6 Th3 O2 81.60(4) 18_556 3_656 ?
O6 Th3 O2 81.60(4) 18_556 . ?
O6 Th3 O2 81.60(4) . 3_656 ?
O6 Th3 O9 138.50(9) . 4_566 ?
O6 Th3 O9 138.50(9) 18_556 2_665 ?
O6 Th3 O9 68.57(14) . 2_665 ?
O6 Th3 O9 68.56(14) 18_556 17_666 ?
O6 Th3 O9 68.56(14) 18_556 4_566 ?
O6 Th3 O9 138.50(9) . 17_666 ?
O2 Th3 O2 133.57(17) . 3_656 ?
O2 Th3 O9 139.88(9) . 17_666 ?
O2 Th3 O9 69.10(15) . 4_566 ?
O2 Th3 O9 139.88(9) 3_656 4_566 ?
O2 Th3 O9 139.88(9) . 2_665 ?
O2 Th3 O9 69.10(15) 3_656 2_665 ?
O2 Th3 O9 69.10(15) 3_656 17_666 ?
O7 Th3 O6 68.25(8) . 18_556 ?
O7 Th3 O6 68.25(8) . . ?
O7 Th3 O2 66.79(8) . 3_656 ?
O7 Th3 O2 66.79(8) . . ?
O7 Th3 O9 121.16(16) . 2_665 ?
O7 Th3 O9 121.16(16) . 17_666 ?
O7 Th3 O9 121.16(16) . 4_566 ?
O9 Th3 O9 117.7(3) 4_566 2_665 ?
O9 Th3 O9 73.7(2) 2_665 17_666 ?
O9 Th3 O9 75.2(2) 4_566 17_666 ?
O9A Th3 O6 135.95(13) 4_566 . ?
O9A Th3 O6 135.95(13) 17_666 . ?
O9A Th3 O6 79.99(17) 2_665 . ?
O9A Th3 O6 135.95(13) 2_665 18_556 ?
O9A Th3 O6 79.99(17) 4_566 18_556 ?
O9A Th3 O6 79.99(17) 19_565 . ?
O9A Th3 O6 79.99(17) 17_666 18_556 ?
O9A Th3 O6 135.95(13) 19_565 18_556 ?
O9A Th3 O2 136.82(14) 4_566 3_656 ?
O9A Th3 O2 136.82(14) 2_665 . ?
O9A Th3 O2 136.82(14) 17_666 . ?
O9A Th3 O2 81.40(19) 19_565 . ?
O9A Th3 O2 81.40(19) 2_665 3_656 ?
O9A Th3 O2 81.40(19) 4_566 . ?
O9A Th3 O2 136.82(14) 19_565 3_656 ?
O9A Th3 O2 81.40(19) 17_666 3_656 ?
O9A Th3 O7 137.3(2) 4_566 . ?
O9A Th3 O7 137.3(2) 19_565 . ?
O9A Th3 O7 137.3(2) 2_665 . ?
O9A Th3 O7 137.3(2) 17_666 . ?
O9A Th3 O9A 57.1(3) 19_565 2_665 ?
O9A Th3 O9A 57.4(3) 4_566 19_565 ?
O9A Th3 O9A 57.1(3) 4_566 17_666 ?
O9A Th3 O9A 57.4(3) 17_666 2_665 ?
O9A Th3 O9A 85.3(4) 19_565 17_666 ?
O9A Th3 O9A 85.3(4) 4_566 2_665 ?
C3 O6 Th3 139.2(3) . . ?
C2 O4 Th2 156.9(4) 19_565 . ?
C2 O4 Th2 156.9(4) . . ?
C2 O4 C2 41.5(7) 19_565 . ?
C3 O5 Th2 133.6(3) . . ?
C1 O2 Th3 136.4(3) . . ?
C1 O1 Th1 135.3(4) . . ?
C2 O3 Th1 158.0(3) 9_454 . ?
C2 O3 Th1 158.0(3) 27_464 . ?
C2 O3 C2 38.1(7) 9_454 27_464 ?
C4 O7 Th3 149.2(5) . . ?
C4 O7 Th3 149.2(5) 3_656 . ?
C4 O7 C4 61.6(9) . 3_656 ?
C4 N1 C4 53.7(8) 3_656 . ?
C4 N1 C6 111.3(6) . . ?
C4 N1 C6 111.3(6) 3_656 3_656 ?
C4 N1 C6 165.0(6) 3_656 . ?
C4 N1 C6 165.0(6) . 3_656 ?
C5 N1 C4 74.2(6) 3_656 3_656 ?
C5 N1 C4 127.9(7) 3_656 . ?
C5 N1 C4 127.9(7) . 3_656 ?
C5 N1 C4 74.2(6) . . ?
C5 N1 C5 158.0(11) 3_656 . ?
C5 N1 C6 37.2(6) . . ?
C5 N1 C6 120.8(8) . 3_656 ?
C5 N1 C6 120.8(8) 3_656 . ?
C5 N1 C6 37.2(6) 3_656 3_656 ?
C6 N1 C6 83.6(9) 3_656 . ?
O1 C1 O2 128.5(5) . . ?
O4 C2 O3 138.5(7) . 9 ?
C2 C2 O4 69.2(4) 19_565 . ?
C2 C2 O3 70.9(3) 19_565 9 ?
O5 C3 O6 127.3(4) . . ?
O7 C4 N1 122.4(8) . . ?
O7 C4 C4 59.2(5) . 3_656 ?
O7 C4 C5 175.0(9) . . ?
N1 C4 C5 52.7(5) . . ?
C4 C4 N1 63.2(4) 3_656 . ?
C4 C4 C5 115.8(5) 3_656 . ?
N1 C5 C4 53.2(5) . . ?
C6 C5 N1 80.8(11) . . ?
C6 C5 C4 133.9(13) . . ?
N1 C6 C6 48.2(5) . 3_656 ?
C5 C6 N1 62.1(9) . . ?
C5 C6 C6 110.2(10) . 3_656 ?
Th1 O9 Th2 103.6(2) . . ?
Th1 O9 Th3 103.9(2) . 17_666 ?
Th2 O9 Th3 102.8(2) . 17_666 ?
Th1 O9A Th3 118.3(2) . 17_666 ?
Th2 O9A Th1 117.06(19) . . ?
Th2 O9A Th3 118.5(2) . 17_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_3
_database_code_depnum_ccdc_archive 'CCDC 1934860'
loop_
_audit_author_name
_audit_author_address
'Zi-Jian Li'
;Shanghai Institute of Applied Physics, CAS
China
;
_audit_update_record             
;
2019-06-18 deposited with the CCDC.	2019-10-30 downloaded from the CCDC.
;
_audit_creation_date             2019-06-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C12 H24 O38 Th6, 8(O)'
_chemical_formula_sum            'C12 H24 O46 Th6'
_chemical_formula_weight         2296.55
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Th Th -7.2400 8.8979 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      cubic
_space_group_IT_number           228
_space_group_name_H-M_alt        'F d -3 c'
_space_group_name_Hall           '-F 4cvw 2vw 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/4, -y+3/4, z+1/2'
'-x+3/4, y+1/2, -z+1/4'
'x+1/2, -y+1/4, -z+3/4'
'z, x, y'
'z+1/2, -x+1/4, -y+3/4'
'-z+1/4, -x+3/4, y+1/2'
'-z+3/4, x+1/2, -y+1/4'
'y, z, x'
'-y+3/4, z+1/2, -x+1/4'
'y+1/2, -z+1/4, -x+3/4'
'-y+1/4, -z+3/4, x+1/2'
'y+3/4, x+1/4, -z'
'-y+1/2, -x+1/2, -z+1/2'
'y+1/4, -x, z+3/4'
'-y, x+3/4, z+1/4'
'x+3/4, z+1/4, -y'
'-x, z+3/4, y+1/4'
'-x+1/2, -z+1/2, -y+1/2'
'x+1/4, -z, y+3/4'
'z+3/4, y+1/4, -x'
'z+1/4, -y, x+3/4'
'-z, y+3/4, x+1/4'
'-z+1/2, -y+1/2, -x+1/2'
'x, y+1/2, z+1/2'
'-x+1/4, -y+5/4, z+1'
'-x+3/4, y+1, -z+3/4'
'x+1/2, -y+3/4, -z+5/4'
'z, x+1/2, y+1/2'
'z+1/2, -x+3/4, -y+5/4'
'-z+1/4, -x+5/4, y+1'
'-z+3/4, x+1, -y+3/4'
'y, z+1/2, x+1/2'
'-y+3/4, z+1, -x+3/4'
'y+1/2, -z+3/4, -x+5/4'
'-y+1/4, -z+5/4, x+1'
'y+3/4, x+3/4, -z+1/2'
'-y+1/2, -x+1, -z+1'
'y+1/4, -x+1/2, z+5/4'
'-y, x+5/4, z+3/4'
'x+3/4, z+3/4, -y+1/2'
'-x, z+5/4, y+3/4'
'-x+1/2, -z+1, -y+1'
'x+1/4, -z+1/2, y+5/4'
'z+3/4, y+3/4, -x+1/2'
'z+1/4, -y+1/2, x+5/4'
'-z, y+5/4, x+3/4'
'-z+1/2, -y+1, -x+1'
'x+1/2, y, z+1/2'
'-x+3/4, -y+3/4, z+1'
'-x+5/4, y+1/2, -z+3/4'
'x+1, -y+1/4, -z+5/4'
'z+1/2, x, y+1/2'
'z+1, -x+1/4, -y+5/4'
'-z+3/4, -x+3/4, y+1'
'-z+5/4, x+1/2, -y+3/4'
'y+1/2, z, x+1/2'
'-y+5/4, z+1/2, -x+3/4'
'y+1, -z+1/4, -x+5/4'
'-y+3/4, -z+3/4, x+1'
'y+5/4, x+1/4, -z+1/2'
'-y+1, -x+1/2, -z+1'
'y+3/4, -x, z+5/4'
'-y+1/2, x+3/4, z+3/4'
'x+5/4, z+1/4, -y+1/2'
'-x+1/2, z+3/4, y+3/4'
'-x+1, -z+1/2, -y+1'
'x+3/4, -z, y+5/4'
'z+5/4, y+1/4, -x+1/2'
'z+3/4, -y, x+5/4'
'-z+1/2, y+3/4, x+3/4'
'-z+1, -y+1/2, -x+1'
'x+1/2, y+1/2, z'
'-x+3/4, -y+5/4, z+1/2'
'-x+5/4, y+1, -z+1/4'
'x+1, -y+3/4, -z+3/4'
'z+1/2, x+1/2, y'
'z+1, -x+3/4, -y+3/4'
'-z+3/4, -x+5/4, y+1/2'
'-z+5/4, x+1, -y+1/4'
'y+1/2, z+1/2, x'
'-y+5/4, z+1, -x+1/4'
'y+1, -z+3/4, -x+3/4'
'-y+3/4, -z+5/4, x+1/2'
'y+5/4, x+3/4, -z'
'-y+1, -x+1, -z+1/2'
'y+3/4, -x+1/2, z+3/4'
'-y+1/2, x+5/4, z+1/4'
'x+5/4, z+3/4, -y'
'-x+1/2, z+5/4, y+1/4'
'-x+1, -z+1, -y+1/2'
'x+3/4, -z+1/2, y+3/4'
'z+5/4, y+3/4, -x'
'z+3/4, -y+1/2, x+3/4'
'-z+1/2, y+5/4, x+1/4'
'-z+1, -y+1, -x+1/2'
'-x, -y, -z'
'x-1/4, y-3/4, -z-1/2'
'x-3/4, -y-1/2, z-1/4'
'-x-1/2, y-1/4, z-3/4'
'-z, -x, -y'
'-z-1/2, x-1/4, y-3/4'
'z-1/4, x-3/4, -y-1/2'
'z-3/4, -x-1/2, y-1/4'
'-y, -z, -x'
'y-3/4, -z-1/2, x-1/4'
'-y-1/2, z-1/4, x-3/4'
'y-1/4, z-3/4, -x-1/2'
'-y-3/4, -x-1/4, z'
'y-1/2, x-1/2, z-1/2'
'-y-1/4, x, -z-3/4'
'y, -x-3/4, -z-1/4'
'-x-3/4, -z-1/4, y'
'x, -z-3/4, -y-1/4'
'x-1/2, z-1/2, y-1/2'
'-x-1/4, z, -y-3/4'
'-z-3/4, -y-1/4, x'
'-z-1/4, y, -x-3/4'
'z, -y-3/4, -x-1/4'
'z-1/2, y-1/2, x-1/2'
'-x, -y+1/2, -z+1/2'
'x-1/4, y-1/4, -z'
'x-3/4, -y, z+1/4'
'-x-1/2, y+1/4, z-1/4'
'-z, -x+1/2, -y+1/2'
'-z-1/2, x+1/4, y-1/4'
'z-1/4, x-1/4, -y'
'z-3/4, -x, y+1/4'
'-y, -z+1/2, -x+1/2'
'y-3/4, -z, x+1/4'
'-y-1/2, z+1/4, x-1/4'
'y-1/4, z-1/4, -x'
'-y-3/4, -x+1/4, z+1/2'
'y-1/2, x, z'
'-y-1/4, x+1/2, -z-1/4'
'y, -x-1/4, -z+1/4'
'-x-3/4, -z+1/4, y+1/2'
'x, -z-1/4, -y+1/4'
'x-1/2, z, y'
'-x-1/4, z+1/2, -y-1/4'
'-z-3/4, -y+1/4, x+1/2'
'-z-1/4, y+1/2, -x-1/4'
'z, -y-1/4, -x+1/4'
'z-1/2, y, x'
'-x+1/2, -y, -z+1/2'
'x+1/4, y-3/4, -z'
'x-1/4, -y-1/2, z+1/4'
'-x, y-1/4, z-1/4'
'-z+1/2, -x, -y+1/2'
'-z, x-1/4, y-1/4'
'z+1/4, x-3/4, -y'
'z-1/4, -x-1/2, y+1/4'
'-y+1/2, -z, -x+1/2'
'y-1/4, -z-1/2, x+1/4'
'-y, z-1/4, x-1/4'
'y+1/4, z-3/4, -x'
'-y-1/4, -x-1/4, z+1/2'
'y, x-1/2, z'
'-y+1/4, x, -z-1/4'
'y+1/2, -x-3/4, -z+1/4'
'-x-1/4, -z-1/4, y+1/2'
'x+1/2, -z-3/4, -y+1/4'
'x, z-1/2, y'
'-x+1/4, z, -y-1/4'
'-z-1/4, -y-1/4, x+1/2'
'-z+1/4, y, -x-1/4'
'z+1/2, -y-3/4, -x+1/4'
'z, y-1/2, x'
'-x+1/2, -y+1/2, -z'
'x+1/4, y-1/4, -z-1/2'
'x-1/4, -y, z-1/4'
'-x, y+1/4, z-3/4'
'-z+1/2, -x+1/2, -y'
'-z, x+1/4, y-3/4'
'z+1/4, x-1/4, -y-1/2'
'z-1/4, -x, y-1/4'
'-y+1/2, -z+1/2, -x'
'y-1/4, -z, x-1/4'
'-y, z+1/4, x-3/4'
'y+1/4, z-1/4, -x-1/2'
'-y-1/4, -x+1/4, z'
'y, x, z-1/2'
'-y+1/4, x+1/2, -z-3/4'
'y+1/2, -x-1/4, -z-1/4'
'-x-1/4, -z+1/4, y'
'x+1/2, -z-1/4, -y-1/4'
'x, z, y-1/2'
'-x+1/4, z+1/2, -y-3/4'
'-z-1/4, -y+1/4, x'
'-z+1/4, y+1/2, -x-3/4'
'z+1/2, -y-1/4, -x-1/4'
'z, y, x-1/2'

_cell_length_a                   33.5889(6)
_cell_length_b                   33.5889(6)
_cell_length_c                   33.5889(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     37895(2)
_cell_formula_units_Z            32
_cell_measurement_reflns_used    9904
_cell_measurement_temperature    128(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      2.97
_shelx_estimated_absorpt_T_max   0.452
_shelx_estimated_absorpt_T_min   0.164
_exptl_absorpt_coefficient_mu    18.885
_exptl_absorpt_correction_T_max  0.389
_exptl_absorpt_correction_T_min  0.178
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1407 before and 0.0754 after correction.
The Ratio of minimum to maximum transmission is 0.7479.
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    3.220
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       octahedral
_exptl_crystal_F_000             32128
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0609
_diffrn_reflns_av_unetI/netI     0.0223
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            31714
_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         27.462
_diffrn_reflns_theta_min         2.425
_diffrn_ambient_temperature      128.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_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                1529
_reflns_number_total             1818
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.682
_refine_diff_density_min         -1.203
_refine_diff_density_rms         0.223
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.176
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     92
_refine_ls_number_reflns         1818
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0297
_refine_ls_restrained_S_all      1.176
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0286P)²+2547.6521P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0689
_refine_ls_wR_factor_ref         0.0805
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Rotating group:
 O1(H1A,H1B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2)
;
_atom_sites_solution_hydrogens   mixed
_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 0.52496(2) 0.43229(2) 0.45952(2) 0.01799(11) Uani 1 1 d . . . . .
O1 O 0.5492(2) 0.3665(2) 0.4214(2) 0.0323(15) Uani 1 1 d . . . . .
H1A H 0.5301 0.3565 0.4025 0.048 Uiso 1 1 d GR . . . .
H1B H 0.5517 0.3441 0.4389 0.048 Uiso 1 1 d GR . . . .
O2 O 0.4790(2) 0.3736(2) 0.4633(2) 0.0391(18) Uani 1 1 d . . . . .
O3 O 0.4273(2) 0.38632(19) 0.5039(2) 0.0324(15) Uani 1 1 d . . . . .
O4 O 0.4595(4) 0.4595(4) 0.4595(4) 0.076(6) Uani 1 3 d S T P . .
O5 O 0.5247(2) 0.4984(2) 0.4367(4) 0.076(4) Uani 1 1 d . . . . .
O6 O 0.5895(2) 0.4385(2) 0.4245(2) 0.0369(17) Uani 1 1 d . . . . .
O7 O 0.6132(2) 0.5003(2) 0.4335(2) 0.0394(18) Uani 1 1 d . . . . .
C1 C 0.6145(3) 0.4658(3) 0.4190(4) 0.043(3) Uani 1 1 d . . . . .
H1 H 0.6365 0.4598 0.4023 0.051 Uiso 1 1 calc R . . . .
C2 C 0.4478(3) 0.3644(3) 0.4818(3) 0.039(3) Uani 1 1 d . . . . .
H2 H 0.4388 0.3377 0.4787 0.047 Uiso 1 1 calc R . . . .
O8 O 0.6250 0.3750 0.3750 0.040(3) Uiso 1 4 d S T P . .
O9 O 0.3750 0.3750 0.3750 0.102(14) Uiso 1 12 d S T P . .
O10 O 0.4973(9) 0.3443(8) 0.5595(7) 0.216(11) Uiso 1 1 d . . . . .


_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 3.9420(5) 101_666 ?
Th1 Th1 3.9190(5) 5 ?
Th1 Th1 3.9190(5) 9 ?
Th1 O1 2.679(6) . ?
Th1 O2 2.508(7) . ?
Th1 O3 2.564(6) 5 ?
Th1 O4 2.381(7) . ?
Th1 O5 2.397(8) 101_666 ?
Th1 O5 2.369(8) 9 ?
Th1 O5 2.348(8) . ?
Th1 O6 2.476(7) . ?
Th1 O7 2.471(7) 101_666 ?
O1 H1A 0.9632 . ?
O1 H1B 0.9600 . ?
O2 C2 1.256(12) . ?
O3 Th1 2.565(6) 9 ?
O3 C2 1.253(12) . ?
O4 Th1 2.381(7) 5 ?
O4 Th1 2.381(7) 9 ?
O5 Th1 2.369(8) 5 ?
O5 Th1 2.397(8) 105_666 ?
O6 C1 1.255(12) . ?
O7 Th1 2.471(7) 105_666 ?
O7 C1 1.257(12) . ?
C1 H1 0.9500 . ?
C2 H2 0.9500 . ?
O10 O10 1.66(4) 18_645 ?

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 5 101_666 ?
Th1 Th1 Th1 60.193(5) 9 101_666 ?
Th1 Th1 Th1 60.002(1) 9 5 ?
O1 Th1 Th1 134.58(16) . 9 ?
O1 Th1 Th1 135.55(14) . 5 ?
O1 Th1 Th1 134.45(14) . 101_666 ?
O2 Th1 Th1 106.90(18) . 5 ?
O2 Th1 Th1 108.76(17) . 101_666 ?
O2 Th1 Th1 70.49(16) . 9 ?
O2 Th1 O1 64.1(2) . . ?
O2 Th1 O3 80.0(2) . 5 ?
O3 Th1 Th1 160.81(15) 5 101_666 ?
O3 Th1 Th1 70.95(15) 5 5 ?
O3 Th1 Th1 109.49(16) 5 9 ?
O3 Th1 O1 64.6(2) 5 . ?
O4 Th1 Th1 89.0(5) . 101_666 ?
O4 Th1 Th1 34.6(2) . 9 ?
O4 Th1 Th1 34.6(3) . 5 ?
O4 Th1 O1 126.7(5) . . ?
O4 Th1 O2 74.5(4) . . ?
O4 Th1 O3 76.7(4) . 5 ?
O4 Th1 O5 105.3(6) . 101_666 ?
O4 Th1 O6 140.87(18) . . ?
O4 Th1 O7 139.38(19) . 101_666 ?
O5 Th1 Th1 87.4(3) 101_666 9 ?
O5 Th1 Th1 87.4(3) 9 5 ?
O5 Th1 Th1 87.7(3) . 9 ?
O5 Th1 Th1 33.4(2) 101_666 101_666 ?
O5 Th1 Th1 34.4(2) 9 101_666 ?
O5 Th1 Th1 87.7(3) 101_666 5 ?
O5 Th1 Th1 87.5(3) . 101_666 ?
O5 Th1 Th1 34.0(2) . 5 ?
O5 Th1 Th1 33.6(2) 9 9 ?
O5 Th1 O1 128.6(4) . . ?
O5 Th1 O1 128.0(3) 101_666 . ?
O5 Th1 O1 127.4(4) 9 . ?
O5 Th1 O2 76.7(3) 9 . ?
O5 Th1 O2 139.2(3) . . ?
O5 Th1 O2 140.8(2) 101_666 . ?
O5 Th1 O3 138.9(2) 101_666 5 ?
O5 Th1 O3 141.8(3) 9 5 ?
O5 Th1 O3 75.4(3) . 5 ?
O5 Th1 O4 68.5(4) . . ?
O5 Th1 O4 68.1(4) 9 . ?
O5 Th1 O5 67.6(4) 9 101_666 ?
O5 Th1 O5 103.9(6) . 9 ?
O5 Th1 O5 68.0(4) . 101_666 ?
O5 Th1 O6 139.9(3) 9 . ?
O5 Th1 O6 76.1(3) 101_666 . ?
O5 Th1 O6 76.6(3) . . ?
O5 Th1 O7 75.4(3) 101_666 101_666 ?
O5 Th1 O7 75.3(3) 9 101_666 ?
O5 Th1 O7 139.9(3) . 101_666 ?
O6 Th1 Th1 160.47(15) . 9 ?
O6 Th1 Th1 108.22(17) . 5 ?
O6 Th1 Th1 106.97(17) . 101_666 ?
O6 Th1 O1 64.9(2) . . ?
O6 Th1 O2 129.0(2) . . ?
O6 Th1 O3 78.0(2) . 5 ?
O7 Th1 Th1 159.32(15) 101_666 5 ?
O7 Th1 Th1 69.33(15) 101_666 101_666 ?
O7 Th1 Th1 106.65(18) 101_666 9 ?
O7 Th1 O1 65.1(2) 101_666 . ?
O7 Th1 O2 80.5(3) 101_666 . ?
O7 Th1 O3 129.7(2) 101_666 5 ?
O7 Th1 O6 79.5(3) 101_666 . ?
Th1 O1 H1A 113.6 . . ?
Th1 O1 H1B 112.4 . . ?
H1A O1 H1B 100.7 . . ?
C2 O2 Th1 137.1(6) . . ?
C2 O3 Th1 133.7(6) . 9 ?
Th1 O4 Th1 110.8(5) . 9 ?
Th1 O4 Th1 110.8(5) 9 5 ?
Th1 O4 Th1 110.8(5) . 5 ?
Th1 O5 Th1 112.4(4) . 5 ?
Th1 O5 Th1 112.3(4) . 105_666 ?
Th1 O5 Th1 111.6(4) 5 105_666 ?
C1 O6 Th1 135.7(6) . . ?
C1 O7 Th1 137.9(6) . 105_666 ?
O6 C1 O7 126.4(9) . . ?
O6 C1 H1 116.8 . . ?
O7 C1 H1 116.8 . . ?
O2 C2 H2 116.3 . . ?
O3 C2 O2 127.4(9) . . ?
O3 C2 H2 116.3 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
