# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_Th_SINAP_2
_database_code_depnum_ccdc_archive 'CCDC 2083418'
loop_
_audit_author_name
_audit_author_address
'Huangjie Lu'
;Shanghai Institute of Applied Physics
China
;
_audit_update_record             
;
2021-05-13 deposited with the CCDC.	2021-07-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C9 N O17 Th3'
_chemical_formula_weight         1090.22

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'
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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'

_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.
;

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                   16.5124(4)
_cell_length_b                   20.7448(6)
_cell_length_c                   14.1639(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4851.8(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    5937
_cell_measurement_theta_min      2.88
_cell_measurement_theta_max      27.5

_exptl_crystal_description       blocky
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.985
_exptl_crystal_F_000             3736
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    18.414
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10505
_diffrn_reflns_av_unetI/netI     0.0269
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.134
_diffrn_reflns_theta_max         27.510
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             1547
_reflns_number_gt                1409
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0251P)²+298.6892P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1547
_refine_ls_number_parameters     84
_refine_ls_number_restraints     247
_refine_ls_R_factor_all          0.0308
_refine_ls_R_factor_gt           0.0269
_refine_ls_wR_factor_ref         0.0654
_refine_ls_wR_factor_gt          0.0638
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.078
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Th3 Th 0.66719(2) 0.500000 0.500000 0.00739(12) Uani 1 4 d S TU P . .
Th2 Th 0.500000 0.500000 0.30680(3) 0.00653(11) Uani 1 4 d S TU P . .
Th1 Th 0.500000 0.36350(2) 0.500000 0.00917(12) Uani 1 4 d S TU P . .
O9 O 0.8805(5) 0.500000 0.7076(6) 0.0309(18) Uiso 1 2 d S U P A .
O8 O 0.500000 0.3183(3) 0.3360(5) 0.0173(12) Uani 1 2 d S TU P A .
O7 O 0.500000 0.3957(3) 0.2249(5) 0.0244(14) Uani 1 2 d S TU P A .
O6 O 0.7642(5) 0.500000 0.6277(6) 0.0306(16) Uiso 1 2 d S U P A .
O5 O 0.500000 0.2436(5) 0.500000 0.0268(18) Uani 1 4 d S TU P A .
O4 O 0.7340(5) 0.6066(4) 0.500000 0.0399(17) Uani 1 2 d S TU P A .
O3 O 0.6388(5) 0.6847(4) 0.500000 0.0291(17) Uani 1 2 d S TU P A .
O2 O 0.5963(6) 0.4265(4) 0.3894(7) 0.0115(18) Uiso 0.506(14) 1 d . U P A 1
O1 O 0.5689(6) 0.4444(4) 0.4200(7) 0.0096(18) Uiso 0.494(14) 1 d . U P A 2
N1 N 0.500000 0.1351(6) 0.500000 0.023(2) Uani 1 4 d S TU P A .
C6 C 0.500000 0.3384(5) 0.2524(8) 0.0199(16) Uiso 1 2 d S U P . .
C5 C 0.8195(10) 0.500000 0.6731(12) 0.049(3) Uiso 1 2 d S U P . .
C4 C 0.7095(7) 0.6641(6) 0.500000 0.035(2) Uani 1 2 d S TU P . .
C3 C 0.5367(13) 0.1934(9) 0.500000 0.020(2) Uani 0.5 2 d S TU P . .
C2 C 0.5611(13) 0.0807(10) 0.500000 0.022(3) Uiso 0.5 2 d S U P . .
C1 C 0.5811(13) 0.1229(11) 0.500000 0.025(3) Uiso 0.5 2 d S U P A .


_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
Th3 O1 2.291(9) 19_565 ?
Th3 O1 2.291(9) 18_556 ?
Th3 O1 2.291(9) 4_566 ?
Th3 O1 2.291(9) . ?
Th3 O6 2.416(8) . ?
Th3 O6 2.416(8) 18_556 ?
Th3 O4 2.472(8) . ?
Th3 O4 2.472(8) 19_565 ?
Th3 O2 2.480(9) . ?
Th3 O2 2.480(9) 4_566 ?
Th3 O2 2.480(9) 19_565 ?
Th3 O2 2.480(9) 18_556 ?
Th2 O1 2.280(9) 19_565 ?
Th2 O1 2.280(9) 2_665 ?
Th2 O1 2.280(9) 20_655 ?
Th2 O1 2.280(9) . ?
Th2 O9 2.423(8) 9_454 ?
Th2 O9 2.423(8) 10_664 ?
Th2 O7 2.456(7) 2_665 ?
Th2 O7 2.456(7) . ?
Th2 O2 2.494(9) . ?
Th2 O2 2.494(9) 19_565 ?
Th2 O2 2.494(9) 20_655 ?
Th2 O2 2.494(9) 2_665 ?
Th1 O1 2.322(9) . ?
Th1 O1 2.322(9) 18_556 ?
Th1 O1 2.322(9) 3_656 ?
Th1 O1 2.322(9) 20_655 ?
Th1 O5 2.488(11) . ?
Th1 O3 2.501(7) 17_666 ?
Th1 O3 2.501(7) 19_565 ?
Th1 O8 2.505(7) . ?
Th1 O8 2.505(7) 18_556 ?
Th1 O2 2.587(9) 18_556 ?
Th1 O2 2.587(9) 20_655 ?
Th1 O2 2.587(9) 3_656 ?
O9 C5 1.118(17) . ?
O8 C6 1.256(13) . ?
O7 C6 1.249(12) . ?
O6 C5 1.117(17) . ?
O5 C3 1.21(2) 3_656 ?
O5 C3 1.21(2) . ?
O4 C4 1.260(15) . ?
O3 C4 1.242(14) . ?
N1 C3 1.35(2) . ?
N1 C3 1.35(2) 3_656 ?
N1 C1 1.36(2) 3_656 ?
N1 C1 1.36(2) . ?
N1 C2 1.51(2) . ?
N1 C2 1.51(2) 3_656 ?
C3 C3 1.21(4) 3_656 ?
C3 C1 1.64(3) . ?
C2 C1 0.93(3) . ?
C2 C2 2.02(4) 3_656 ?

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 Th3 O1 60.5(5) 19_565 . ?
O1 Th3 O1 59.3(5) 18_556 . ?
O1 Th3 O1 89.8(5) 4_566 . ?
O1 Th3 O6 147.1(2) 19_565 . ?
O1 Th3 O6 95.7(3) 18_556 . ?
O1 Th3 O6 95.7(3) 4_566 . ?
O1 Th3 O6 147.1(2) . . ?
O6 Th3 O6 96.9(4) . 18_556 ?
O1 Th3 O4 82.3(3) 19_565 . ?
O1 Th3 O4 140.1(2) 18_556 . ?
O1 Th3 O4 82.3(3) 4_566 . ?
O1 Th3 O4 140.1(2) . . ?
O6 Th3 O4 72.78(14) . . ?
O6 Th3 O4 72.78(14) 18_556 . ?
O6 Th3 O4 72.78(14) . 19_565 ?
O6 Th3 O4 72.78(14) 18_556 19_565 ?
O4 Th3 O4 127.0(4) . 19_565 ?
O6 Th3 O2 141.8(2) . . ?
O6 Th3 O2 80.8(3) 18_556 . ?
O4 Th3 O2 139.5(2) . . ?
O4 Th3 O2 70.2(3) 19_565 . ?
O6 Th3 O2 80.8(3) . 4_566 ?
O6 Th3 O2 141.8(2) 18_556 4_566 ?
O4 Th3 O2 70.2(3) . 4_566 ?
O4 Th3 O2 139.5(2) 19_565 4_566 ?
O2 Th3 O2 123.7(5) . 4_566 ?
O6 Th3 O2 141.8(2) . 19_565 ?
O6 Th3 O2 80.8(3) 18_556 19_565 ?
O4 Th3 O2 70.2(3) . 19_565 ?
O4 Th3 O2 139.5(2) 19_565 19_565 ?
O2 Th3 O2 75.9(4) . 19_565 ?
O2 Th3 O2 78.4(4) 4_566 19_565 ?
O6 Th3 O2 80.8(3) . 18_556 ?
O6 Th3 O2 141.8(2) 18_556 18_556 ?
O4 Th3 O2 139.5(2) . 18_556 ?
O4 Th3 O2 70.2(3) 19_565 18_556 ?
O2 Th3 O2 78.4(4) . 18_556 ?
O2 Th3 O2 75.9(4) 4_566 18_556 ?
O2 Th3 O2 123.7(5) 19_565 18_556 ?
O1 Th2 O1 60.8(5) 19_565 . ?
O1 Th2 O1 90.6(5) 2_665 . ?
O1 Th2 O1 59.8(5) 20_655 . ?
O9 Th2 O9 109.1(4) 9_454 10_664 ?
O9 Th2 O7 74.10(12) 9_454 2_665 ?
O9 Th2 O7 74.10(12) 10_664 2_665 ?
O1 Th2 O7 141.1(2) 19_565 . ?
O1 Th2 O7 141.1(2) 2_665 . ?
O1 Th2 O7 83.5(3) 20_655 . ?
O1 Th2 O7 83.5(3) . . ?
O9 Th2 O7 74.10(12) 9_454 . ?
O9 Th2 O7 74.10(12) 10_664 . ?
O7 Th2 O7 123.6(3) 2_665 . ?
O9 Th2 O2 142.3(2) 9_454 . ?
O9 Th2 O2 75.7(3) 10_664 . ?
O7 Th2 O2 139.5(2) 2_665 . ?
O7 Th2 O2 71.5(3) . . ?
O9 Th2 O2 142.3(2) 9_454 19_565 ?
O9 Th2 O2 75.7(3) 10_664 19_565 ?
O7 Th2 O2 71.5(3) 2_665 19_565 ?
O7 Th2 O2 139.5(2) . 19_565 ?
O2 Th2 O2 75.3(4) . 19_565 ?
O9 Th2 O2 75.7(3) 9_454 20_655 ?
O9 Th2 O2 142.3(2) 10_664 20_655 ?
O7 Th2 O2 139.5(2) 2_665 20_655 ?
O7 Th2 O2 71.5(3) . 20_655 ?
O2 Th2 O2 79.2(4) . 20_655 ?
O2 Th2 O2 124.1(5) 19_565 20_655 ?
O9 Th2 O2 75.7(3) 9_454 2_665 ?
O9 Th2 O2 142.3(2) 10_664 2_665 ?
O7 Th2 O2 71.5(3) 2_665 2_665 ?
O7 Th2 O2 139.5(2) . 2_665 ?
O2 Th2 O2 124.1(5) . 2_665 ?
O2 Th2 O2 79.2(4) 19_565 2_665 ?
O2 Th2 O2 75.3(4) 20_655 2_665 ?
O1 Th1 O5 136.3(3) . . ?
O1 Th1 O5 136.3(3) 18_556 . ?
O1 Th1 O5 136.3(3) 3_656 . ?
O1 Th1 O5 136.3(3) 20_655 . ?
O5 Th1 O3 66.45(17) . 17_666 ?
O5 Th1 O3 66.45(17) . 19_565 ?
O3 Th1 O3 132.9(3) 17_666 19_565 ?
O1 Th1 O8 79.5(3) . . ?
O1 Th1 O8 136.3(2) 18_556 . ?
O1 Th1 O8 136.3(2) 3_656 . ?
O1 Th1 O8 79.5(3) 20_655 . ?
O5 Th1 O8 68.00(15) . . ?
O3 Th1 O8 81.39(9) 17_666 . ?
O3 Th1 O8 81.39(8) 19_565 . ?
O5 Th1 O8 68.00(15) . 18_556 ?
O3 Th1 O8 81.39(9) 17_666 18_556 ?
O3 Th1 O8 81.39(8) 19_565 18_556 ?
O8 Th1 O8 136.0(3) . 18_556 ?
O5 Th1 O2 120.4(2) . 18_556 ?
O3 Th1 O2 139.9(2) 17_666 18_556 ?
O3 Th1 O2 68.8(2) 19_565 18_556 ?
O8 Th1 O2 138.7(2) . 18_556 ?
O8 Th1 O2 68.1(2) 18_556 18_556 ?
O5 Th1 O2 120.4(2) . 20_655 ?
O3 Th1 O2 68.8(2) 17_666 20_655 ?
O3 Th1 O2 139.9(2) 19_565 20_655 ?
O8 Th1 O2 68.1(2) . 20_655 ?
O8 Th1 O2 138.7(2) 18_556 20_655 ?
O2 Th1 O2 119.3(5) 18_556 20_655 ?
O5 Th1 O2 120.4(2) . 3_656 ?
O3 Th1 O2 68.8(2) 17_666 3_656 ?
O3 Th1 O2 139.9(2) 19_565 3_656 ?
O8 Th1 O2 138.7(2) . 3_656 ?
O8 Th1 O2 68.1(2) 18_556 3_656 ?
O2 Th1 O2 75.9(4) 18_556 3_656 ?
O2 Th1 O2 74.5(4) 20_655 3_656 ?
C5 O9 Th2 170.4(11) . 9 ?
C6 O8 Th1 138.6(6) . . ?
C6 O7 Th2 133.6(7) . . ?
C5 O6 Th3 166.7(10) . . ?
C3 O5 C3 60(2) 3_656 . ?
C3 O5 Th1 149.8(10) 3_656 . ?
C3 O5 Th1 149.8(10) . . ?
C4 O4 Th3 134.8(7) . . ?
C4 O3 Th1 136.4(7) . 17_666 ?
Th3 O2 Th2 102.8(3) . . ?
Th3 O2 Th1 102.6(4) . . ?
Th2 O2 Th1 101.6(3) . . ?
Th2 O1 Th3 116.5(4) . . ?
Th2 O1 Th1 117.7(4) . . ?
Th3 O1 Th1 118.0(4) . . ?
C3 N1 C3 53.3(18) . 3_656 ?
C3 N1 C1 127.4(15) . 3_656 ?
C3 N1 C1 74.1(13) 3_656 3_656 ?
C3 N1 C1 74.1(13) . . ?
C3 N1 C1 127.4(15) 3_656 . ?
C1 N1 C1 159(2) 3_656 . ?
C3 N1 C2 111.6(12) . . ?
C3 N1 C2 164.9(13) 3_656 . ?
C1 N1 C2 121.0(16) 3_656 . ?
C1 N1 C2 37.5(12) . . ?
C3 N1 C2 164.9(13) . 3_656 ?
C3 N1 C2 111.6(12) 3_656 3_656 ?
C1 N1 C2 37.5(12) 3_656 3_656 ?
C1 N1 C2 121.0(16) . 3_656 ?
C2 N1 C2 83.6(17) . 3_656 ?
O7 C6 O8 127.6(10) . . ?
O6 C5 O9 170.7(18) . . ?
O3 C4 O4 128.8(11) . . ?
O5 C3 C3 59.8(10) . 3_656 ?
O5 C3 N1 123.1(17) . . ?
C3 C3 N1 63.4(9) 3_656 . ?
O5 C3 C1 176.4(19) . . ?
C3 C3 C1 116.6(11) 3_656 . ?
N1 C3 C1 53.3(11) . . ?
C1 C2 N1 62.5(18) . . ?
C1 C2 C2 110.8(19) . 3_656 ?
N1 C2 C2 48.2(9) . 3_656 ?
C2 C1 N1 80(2) . . ?
C2 C1 C3 133(3) . . ?
N1 C1 C3 52.6(12) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Th2 O7 C6 O8 0.000(3) . . . . ?
Th1 O8 C6 O7 0.000(3) . . . . ?
Th1 O3 C4 O4 0.0 17_666 . . . ?
Th3 O4 C4 O3 0.0 . . . . ?
Th1 O5 C3 C3 180.0 . . . 3_656 ?
C3 O5 C3 N1 0.0 3_656 . . . ?
Th1 O5 C3 N1 180.0 . . . . ?
C3 N1 C3 O5 0.0 3_656 . . . ?
C1 N1 C3 O5 0.0 3_656 . . . ?
C1 N1 C3 O5 180.0 . . . . ?
C2 N1 C3 O5 180.0 . . . . ?
C2 N1 C3 O5 0.0 3_656 . . . ?
C1 N1 C3 C3 0.0 3_656 . . 3_656 ?
C1 N1 C3 C3 180.0 . . . 3_656 ?
C2 N1 C3 C3 180.0 . . . 3_656 ?
C2 N1 C3 C3 0.0 3_656 . . 3_656 ?
C3 N1 C3 C1 180.0 3_656 . . . ?
C1 N1 C3 C1 180.0 3_656 . . . ?
C2 N1 C3 C1 0.0 . . . . ?
C2 N1 C3 C1 180.0 3_656 . . . ?
C3 N1 C2 C1 0.0 . . . . ?
C3 N1 C2 C1 0.0 3_656 . . . ?
C1 N1 C2 C1 180.0 3_656 . . . ?
C2 N1 C2 C1 180.0 3_656 . . . ?
C3 N1 C2 C2 180.0 . . . 3_656 ?
C3 N1 C2 C2 180.0 3_656 . . 3_656 ?
C1 N1 C2 C2 0.0 3_656 . . 3_656 ?
C1 N1 C2 C2 180.0 . . . 3_656 ?
C2 C2 C1 N1 0.0 3_656 . . . ?
N1 C2 C1 C3 0.0 . . . . ?
C2 C2 C1 C3 0.0 3_656 . . . ?
C3 N1 C1 C2 180.0 . . . . ?
C3 N1 C1 C2 180.0 3_656 . . . ?
C1 N1 C1 C2 0.0 3_656 . . . ?
C2 N1 C1 C2 0.0 3_656 . . . ?
C3 N1 C1 C3 0.0 3_656 . . . ?
C1 N1 C1 C3 180.0 3_656 . . . ?
C2 N1 C1 C3 180.0 . . . . ?
C2 N1 C1 C3 180.0 3_656 . . . ?
C3 C3 C1 C2 0.0 3_656 . . . ?
N1 C3 C1 C2 0.0 . . . . ?
C3 C3 C1 N1 0.0 3_656 . . . ?

_refine_diff_density_max         3.226
_refine_diff_density_min         -2.976
_refine_diff_density_rms         0.271



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_TH_SINAP_2_Htpbz
_database_code_depnum_ccdc_archive 'CCDC 2083419'
loop_
_audit_author_name
_audit_author_address
'Huangjie Lu'
;Shanghai Institute of Applied Physics
China
;
_audit_update_record             
;
2021-05-13 deposited with the CCDC.	2021-07-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C9 N O17 Th3'
_chemical_formula_weight         1090.22

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'
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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'

_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.
;

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                   16.5096(3)
_cell_length_b                   20.7464(4)
_cell_length_c                   14.1607(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4850.25(16)
_cell_formula_units_Z            8
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9983
_cell_measurement_theta_min      2.88
_cell_measurement_theta_max      27.51

_exptl_crystal_description       blocky
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.986
_exptl_crystal_F_000             3736
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    18.420
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10950
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_av_R_equivalents  0.0454
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.134
_diffrn_reflns_theta_max         27.510
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             1540
_reflns_number_gt                1455
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0391P)²+241.8214P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1540
_refine_ls_number_parameters     84
_refine_ls_number_restraints     247
_refine_ls_R_factor_all          0.0300
_refine_ls_R_factor_gt           0.0280
_refine_ls_wR_factor_ref         0.0817
_refine_ls_wR_factor_gt          0.0803
_refine_ls_goodness_of_fit_ref   1.170
_refine_ls_restrained_S_all      1.170
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Th3 Th 0.66715(3) 0.500000 0.500000 0.00643(14) Uani 1 4 d S TU P . .
Th2 Th 0.500000 0.500000 0.30686(3) 0.00625(13) Uani 1 4 d S TU P . .
Th1 Th 0.500000 0.36347(2) 0.500000 0.00824(14) Uani 1 4 d S TU P . .
O9 O 0.8798(6) 0.500000 0.7077(6) 0.0313(19) Uiso 1 2 d S U P A .
O8 O 0.500000 0.3184(3) 0.3361(5) 0.0173(12) Uani 1 2 d S TU P A .
O7 O 0.500000 0.3956(4) 0.2238(5) 0.0226(14) Uani 1 2 d S TU P A .
O6 O 0.7639(5) 0.500000 0.6278(6) 0.0306(17) Uiso 1 2 d S U P A .
O5 O 0.500000 0.2430(6) 0.500000 0.0235(18) Uani 1 4 d S TU P A .
O4 O 0.7339(5) 0.6072(4) 0.500000 0.0359(17) Uani 1 2 d S TU P A .
O3 O 0.6395(5) 0.6844(4) 0.500000 0.0262(17) Uani 1 2 d S TU P A .
O2 O 0.5955(6) 0.4268(5) 0.3897(7) 0.0122(18) Uiso 0.511(15) 1 d . U P A 1
O1 O 0.5692(6) 0.4446(5) 0.4206(7) 0.0096(19) Uiso 0.489(15) 1 d . U P A 2
N1 N 0.500000 0.1355(6) 0.500000 0.023(2) Uani 1 4 d S TU P A .
C6 C 0.500000 0.3380(5) 0.2526(8) 0.0177(16) Uiso 1 2 d S U P . .
C5 C 0.8194(10) 0.500000 0.6724(12) 0.046(3) Uiso 1 2 d S U P . .
C4 C 0.7103(8) 0.6640(6) 0.500000 0.032(2) Uani 1 2 d S TU P . .
C3 C 0.5367(14) 0.1940(10) 0.500000 0.019(2) Uani 0.5 2 d S TU P . .
C2 C 0.5607(15) 0.0812(11) 0.500000 0.024(3) Uiso 0.5 2 d S U P . .
C1 C 0.5795(15) 0.1230(12) 0.500000 0.025(3) Uiso 0.5 2 d S U P A .


_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
Th3 O1 2.280(10) 18_556 ?
Th3 O1 2.280(10) 19_565 ?
Th3 O1 2.280(10) 4_566 ?
Th3 O1 2.280(10) . ?
Th3 O6 2.415(9) . ?
Th3 O6 2.415(9) 18_556 ?
Th3 O2 2.479(10) . ?
Th3 O2 2.479(10) 4_566 ?
Th3 O2 2.479(10) 19_565 ?
Th3 O2 2.479(10) 18_556 ?
Th3 O4 2.481(9) 19_565 ?
Th3 O4 2.481(9) . ?
Th2 O1 2.284(9) . ?
Th2 O1 2.284(9) 19_565 ?
Th2 O1 2.284(9) 2_665 ?
Th2 O1 2.284(9) 20_655 ?
Th2 O9 2.431(9) 9_454 ?
Th2 O9 2.431(9) 10_664 ?
Th2 O7 2.464(8) . ?
Th2 O7 2.464(8) 2_665 ?
Th2 O2 2.484(10) 19_565 ?
Th2 O2 2.484(10) 20_655 ?
Th2 O2 2.484(10) 2_665 ?
Th2 O2 2.484(10) . ?
Th1 O1 2.325(10) . ?
Th1 O1 2.325(10) 18_556 ?
Th1 O1 2.325(9) 3_656 ?
Th1 O1 2.325(9) 20_655 ?
Th1 O5 2.499(11) . ?
Th1 O8 2.502(7) 18_556 ?
Th1 O8 2.502(7) . ?
Th1 O3 2.509(8) 17_666 ?
Th1 O3 2.509(8) 19_565 ?
Th1 O2 2.579(10) 18_556 ?
Th1 O2 2.579(10) 20_655 ?
Th1 O2 2.579(10) 3_656 ?
O9 C5 1.114(18) . ?
O8 C6 1.250(13) . ?
O7 C6 1.263(13) . ?
O6 C5 1.113(18) . ?
O5 C3 1.18(2) 3_656 ?
O5 C3 1.18(2) . ?
O4 C4 1.242(15) . ?
O3 C4 1.243(15) . ?
N1 C1 1.34(2) . ?
N1 C1 1.34(2) 3_656 ?
N1 C3 1.36(2) . ?
N1 C3 1.36(2) 3_656 ?
N1 C2 1.51(3) . ?
N1 C2 1.51(3) 3_656 ?
C3 C3 1.21(5) 3_656 ?
C3 C1 1.63(3) . ?
C2 C1 0.92(3) . ?
C2 C2 2.01(5) 3_656 ?

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 Th3 O1 59.1(5) 18_556 . ?
O1 Th3 O1 60.5(5) 19_565 . ?
O1 Th3 O1 89.7(6) 4_566 . ?
O1 Th3 O6 95.7(3) 18_556 . ?
O1 Th3 O6 147.0(2) 19_565 . ?
O1 Th3 O6 95.7(3) 4_566 . ?
O1 Th3 O6 147.0(2) . . ?
O6 Th3 O6 97.1(4) . 18_556 ?
O6 Th3 O2 142.0(2) . . ?
O6 Th3 O2 81.0(3) 18_556 . ?
O6 Th3 O2 81.0(3) . 4_566 ?
O6 Th3 O2 142.0(2) 18_556 4_566 ?
O2 Th3 O2 123.0(5) . 4_566 ?
O6 Th3 O2 142.0(2) . 19_565 ?
O6 Th3 O2 81.0(3) 18_556 19_565 ?
O2 Th3 O2 75.6(4) . 19_565 ?
O2 Th3 O2 78.1(5) 4_566 19_565 ?
O6 Th3 O2 81.0(3) . 18_556 ?
O6 Th3 O2 142.0(2) 18_556 18_556 ?
O2 Th3 O2 78.1(5) . 18_556 ?
O2 Th3 O2 75.6(4) 4_566 18_556 ?
O2 Th3 O2 123.0(5) 19_565 18_556 ?
O6 Th3 O4 72.92(15) . 19_565 ?
O6 Th3 O4 72.92(15) 18_556 19_565 ?
O2 Th3 O4 70.3(3) . 19_565 ?
O2 Th3 O4 139.5(2) 4_566 19_565 ?
O2 Th3 O4 139.5(2) 19_565 19_565 ?
O2 Th3 O4 70.3(3) 18_556 19_565 ?
O1 Th3 O4 140.0(3) 18_556 . ?
O1 Th3 O4 82.1(3) 19_565 . ?
O1 Th3 O4 82.1(3) 4_566 . ?
O1 Th3 O4 140.0(3) . . ?
O6 Th3 O4 72.92(15) . . ?
O6 Th3 O4 72.92(15) 18_556 . ?
O2 Th3 O4 139.5(2) . . ?
O2 Th3 O4 70.3(3) 4_566 . ?
O2 Th3 O4 70.3(3) 19_565 . ?
O2 Th3 O4 139.5(2) 18_556 . ?
O4 Th3 O4 127.3(4) 19_565 . ?
O9 Th2 O9 109.5(4) 9_454 10_664 ?
O1 Th2 O7 83.9(3) . . ?
O1 Th2 O7 141.1(3) 19_565 . ?
O1 Th2 O7 141.1(3) 2_665 . ?
O1 Th2 O7 83.9(3) 20_655 . ?
O9 Th2 O7 74.01(13) 9_454 . ?
O9 Th2 O7 74.01(13) 10_664 . ?
O9 Th2 O7 74.01(13) 9_454 2_665 ?
O9 Th2 O7 74.01(13) 10_664 2_665 ?
O7 Th2 O7 123.0(4) . 2_665 ?
O9 Th2 O2 142.3(2) 9_454 19_565 ?
O9 Th2 O2 75.8(3) 10_664 19_565 ?
O7 Th2 O2 139.7(2) . 19_565 ?
O7 Th2 O2 71.8(3) 2_665 19_565 ?
O9 Th2 O2 75.8(3) 9_454 20_655 ?
O9 Th2 O2 142.3(2) 10_664 20_655 ?
O7 Th2 O2 71.8(3) . 20_655 ?
O7 Th2 O2 139.7(2) 2_665 20_655 ?
O2 Th2 O2 123.6(5) 19_565 20_655 ?
O9 Th2 O2 75.8(3) 9_454 2_665 ?
O9 Th2 O2 142.3(2) 10_664 2_665 ?
O7 Th2 O2 139.7(2) . 2_665 ?
O7 Th2 O2 71.8(3) 2_665 2_665 ?
O2 Th2 O2 78.8(5) 19_565 2_665 ?
O2 Th2 O2 75.4(4) 20_655 2_665 ?
O9 Th2 O2 142.3(2) 9_454 . ?
O9 Th2 O2 75.8(3) 10_664 . ?
O7 Th2 O2 71.8(3) . . ?
O7 Th2 O2 139.7(2) 2_665 . ?
O2 Th2 O2 75.4(4) 19_565 . ?
O2 Th2 O2 78.8(5) 20_655 . ?
O2 Th2 O2 123.6(5) 2_665 . ?
O1 Th1 O5 136.4(3) . . ?
O1 Th1 O5 136.4(3) 18_556 . ?
O1 Th1 O5 136.4(3) 3_656 . ?
O1 Th1 O5 136.4(3) 20_655 . ?
O5 Th1 O8 68.07(16) . 18_556 ?
O1 Th1 O8 79.7(3) . . ?
O1 Th1 O8 136.0(3) 18_556 . ?
O1 Th1 O8 136.0(3) 3_656 . ?
O1 Th1 O8 79.7(3) 20_655 . ?
O5 Th1 O8 68.06(16) . . ?
O8 Th1 O8 136.1(3) 18_556 . ?
O5 Th1 O3 66.67(18) . 17_666 ?
O8 Th1 O3 81.49(9) 18_556 17_666 ?
O8 Th1 O3 81.49(9) . 17_666 ?
O5 Th1 O3 66.67(18) . 19_565 ?
O8 Th1 O3 81.49(9) 18_556 19_565 ?
O8 Th1 O3 81.49(9) . 19_565 ?
O3 Th1 O3 133.3(4) 17_666 19_565 ?
O5 Th1 O2 120.6(2) . 18_556 ?
O8 Th1 O2 68.2(3) 18_556 18_556 ?
O8 Th1 O2 138.8(2) . 18_556 ?
O3 Th1 O2 139.8(2) 17_666 18_556 ?
O3 Th1 O2 68.9(3) 19_565 18_556 ?
O5 Th1 O2 120.6(2) . 20_655 ?
O8 Th1 O2 138.8(2) 18_556 20_655 ?
O8 Th1 O2 68.2(3) . 20_655 ?
O3 Th1 O2 68.9(3) 17_666 20_655 ?
O3 Th1 O2 139.8(2) 19_565 20_655 ?
O2 Th1 O2 118.8(5) 18_556 20_655 ?
O5 Th1 O2 120.6(2) . 3_656 ?
O8 Th1 O2 68.2(3) 18_556 3_656 ?
O8 Th1 O2 138.8(2) . 3_656 ?
O3 Th1 O2 68.9(3) 17_666 3_656 ?
O3 Th1 O2 139.8(2) 19_565 3_656 ?
O2 Th1 O2 75.4(4) 18_556 3_656 ?
O2 Th1 O2 74.5(4) 20_655 3_656 ?
C5 O9 Th2 171.4(11) . 9 ?
C6 O8 Th1 139.1(7) . . ?
C6 O7 Th2 132.7(7) . . ?
C5 O6 Th3 166.0(11) . . ?
C3 O5 C3 62(2) 3_656 . ?
C3 O5 Th1 149.2(11) 3_656 . ?
C3 O5 Th1 149.2(11) . . ?
C4 O4 Th3 135.4(8) . . ?
C4 O3 Th1 136.8(8) . 17_666 ?
Th3 O2 Th2 103.0(4) . . ?
Th3 O2 Th1 102.8(4) . . ?
Th2 O2 Th1 102.1(4) . . ?
Th3 O1 Th2 116.7(4) . . ?
Th3 O1 Th1 118.3(4) . . ?
Th2 O1 Th1 117.3(4) . . ?
C1 N1 C1 158(2) . 3_656 ?
C1 N1 C3 74.7(14) . . ?
C1 N1 C3 127.7(17) 3_656 . ?
C1 N1 C3 127.7(17) . 3_656 ?
C1 N1 C3 74.7(14) 3_656 3_656 ?
C3 N1 C3 53(2) . 3_656 ?
C1 N1 C2 37.2(13) . . ?
C1 N1 C2 120.5(18) 3_656 . ?
C3 N1 C2 111.8(13) . . ?
C3 N1 C2 164.9(15) 3_656 . ?
C1 N1 C2 120.5(18) . 3_656 ?
C1 N1 C2 37.2(13) 3_656 3_656 ?
C3 N1 C2 164.9(15) . 3_656 ?
C3 N1 C2 111.8(13) 3_656 3_656 ?
C2 N1 C2 83(2) . 3_656 ?
O8 C6 O7 127.7(10) . . ?
O6 C5 O9 172.1(19) . . ?
O4 C4 O3 128.1(11) . . ?
O5 C3 C3 59.2(11) . 3_656 ?
O5 C3 N1 122.7(19) . . ?
C3 C3 N1 63.5(10) 3_656 . ?
O5 C3 C1 175(2) . . ?
C3 C3 C1 115.6(12) 3_656 . ?
N1 C3 C1 52.1(12) . . ?
C1 C2 N1 61(2) . . ?
C1 C2 C2 110(2) . 3_656 ?
N1 C2 C2 48.4(10) . 3_656 ?
C2 C1 N1 82(2) . . ?
C2 C1 C3 135(3) . . ?
N1 C1 C3 53.2(13) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Th1 O8 C6 O7 0.000(3) . . . . ?
Th2 O7 C6 O8 0.000(3) . . . . ?
Th3 O4 C4 O3 0.0 . . . . ?
Th1 O3 C4 O4 0.0 17_666 . . . ?
Th1 O5 C3 C3 180.0 . . . 3_656 ?
C3 O5 C3 N1 0.0 3_656 . . . ?
Th1 O5 C3 N1 180.0 . . . . ?
C1 N1 C3 O5 180.0 . . . . ?
C1 N1 C3 O5 0.0 3_656 . . . ?
C3 N1 C3 O5 0.0 3_656 . . . ?
C2 N1 C3 O5 180.0 . . . . ?
C2 N1 C3 O5 0.0 3_656 . . . ?
C1 N1 C3 C3 180.0 . . . 3_656 ?
C1 N1 C3 C3 0.0 3_656 . . 3_656 ?
C2 N1 C3 C3 180.0 . . . 3_656 ?
C2 N1 C3 C3 0.0 3_656 . . 3_656 ?
C1 N1 C3 C1 180.0 3_656 . . . ?
C3 N1 C3 C1 180.0 3_656 . . . ?
C2 N1 C3 C1 0.0 . . . . ?
C2 N1 C3 C1 180.0 3_656 . . . ?
C1 N1 C2 C1 180.0 3_656 . . . ?
C3 N1 C2 C1 0.0 . . . . ?
C3 N1 C2 C1 0.0 3_656 . . . ?
C2 N1 C2 C1 180.0 3_656 . . . ?
C1 N1 C2 C2 180.0 . . . 3_656 ?
C1 N1 C2 C2 0.0 3_656 . . 3_656 ?
C3 N1 C2 C2 180.0 . . . 3_656 ?
C3 N1 C2 C2 180.0 3_656 . . 3_656 ?
C2 C2 C1 N1 0.0 3_656 . . . ?
N1 C2 C1 C3 0.0 . . . . ?
C2 C2 C1 C3 0.0 3_656 . . . ?
C1 N1 C1 C2 0.0 3_656 . . . ?
C3 N1 C1 C2 180.0 . . . . ?
C3 N1 C1 C2 180.0 3_656 . . . ?
C2 N1 C1 C2 0.0 3_656 . . . ?
C1 N1 C1 C3 180.0 3_656 . . . ?
C3 N1 C1 C3 0.0 3_656 . . . ?
C2 N1 C1 C3 180.0 . . . . ?
C2 N1 C1 C3 180.0 3_656 . . . ?
C3 C3 C1 C2 0.0 3_656 . . . ?
N1 C3 C1 C2 0.0 . . . . ?
C3 C3 C1 N1 0.0 3_656 . . . ?

_refine_diff_density_max         2.977
_refine_diff_density_min         -3.413
_refine_diff_density_rms         0.392





