# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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-BCPT
_database_code_depnum_ccdc_archive 'CCDC 2235274'
loop_
_audit_author_name
_audit_author_address
'Zi-Jian Li'
;Shanghai Institute of Applied Physics, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2023-02-24 deposited with the CCDC.	2023-03-29 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT417_Th-BCPT             
;
PROBLEM: Short Inter D-H..H-D
RESPONSE: There exists hydrogen bonding interactions between those
hydrogen atoms and the guest water molecules. 
;
_vrf_PLAT420_Th-BCPT             
;
PROBLEM: D-H Bond Without Acceptor
RESPONSE: There exists hydrogen bonding interactions between those
hydrogen atoms and the guest water molecules. 
;
_vrf_PLAT430_Th-BCPT             
;
PROBLEM: Short Inter D...A Contact
RESPONSE: There exists hydrogen bonding interactions between those
oxygen atoms and the guest water molecules. 
;
# end Validation Reply Form
_audit_creation_date             2023-02-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2014/7
loop_
_audit_author_email
''
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H24 N6 O18 Th3, 6[C3H7NO]'
_chemical_formula_sum            'C52 H68 N12 O25 Th3'
_chemical_formula_weight         1957.30
_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      tetragonal
_space_group_IT_number           132
_space_group_name_H-M_alt        'P 42/m c m'
_space_group_name_Hall           '-P 4c 2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z+1/2'
'y, -x, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z+1/2'
'y, x, -z'
'-y, -x, -z'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z-1/2'
'-y, x, -z-1/2'
'x, -y, z-1/2'
'-x, y, z-1/2'
'-y, -x, z'
'y, x, z'

_cell_length_a                   16.4434(13)
_cell_length_b                   16.4434(13)
_cell_length_c                   29.878(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8078.5(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9861
_cell_measurement_temperature    120
_cell_measurement_theta_max      31.00
_cell_measurement_theta_min      2.48
_shelx_estimated_absorpt_T_max   0.605
_shelx_estimated_absorpt_T_min   0.402
_exptl_absorpt_coefficient_mu    5.580
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_correction_T_min  0.4244
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1558 before and 0.0628 after correction.
The Ratio of minimum to maximum transmission is 0.5686.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3736
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_av_unetI/netI     0.0182
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            72921
_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         26.998
_diffrn_reflns_theta_min         2.477
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8-Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4353
_reflns_number_total             4724
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'APEX4 v2022.1-1 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.620
_refine_diff_density_min         -1.577
_refine_diff_density_rms         0.166
_refine_ls_extinction_coef       0.00071(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         4724
_refine_ls_number_restraints     377
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0548
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0562P)²+103.1838P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1416
_refine_ls_wR_factor_ref         0.1437
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 O10-O11
 2.27 with sigma of 0.001
 O10-C10 \\sim O11-C10
 with sigma of 0.001
 O10-O11 \\sim O5A-O5B
 with sigma of 0.001
 O10-C10 \\sim O11-C10 \\sim O5A-C9B \\sim O5B-C9B
 with sigma of 0.001
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 within 2A
Uanis(C9B) \\sim Ueq, Uanis(O10) \\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(O3B)=Sof(O4B)=0.5*(1-FVAR(2))
 Sof(O4A)=Sof(O3A)=0.5*FVAR(2)
 Fixed Sof: Th1B(0.25) H8A(0.25) H8B(0.25) O5B(0.25) O7B(0.25) H7BA(0.25)
 H7BB(0.25) C9B(0.25) H9B(0.25) Th1A(0.25) O7A(0.25) H7AA(0.25) H7AB(0.25)
 O11(0.25) C10(0.25) H10(0.25) O10(0.25) O5A(0.25)
6.a Riding coordinates:
 O8(H8A,H8B), O7B(H7BA,H7BB), O7A(H7AA,H7AB)
6.b Aromatic/amide H refined with riding coordinates:
 N1(H1), C4(H4), C3(H3), C6(H6), C7(H7), C9B(H9B), C10(H10)
;
_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
Th2 Th 0.62063(2) 0.62063(2) 0.5000 0.03025(17) Uani 1 4 d S TU P . .
Th1B Th 0.59496(5) 0.40504(5) 0.56002(4) 0.0361(3) Uani 0.5 2 d S TU P A 2
O4A O 0.6222(18) 0.4772(10) 0.5000 0.047(5) Uani 0.53(4) 2 d S TU P A 1
O8 O 0.7349(6) 0.7349(6) 0.5000 0.085(5) Uani 1 4 d S TU P . .
H8A H 0.7578 0.7578 0.5230 0.127 Uiso 0.5 2 d R U P . .
H8B H 0.7578 0.7578 0.4770 0.127 Uiso 0.5 2 d R U P . .
O2 O 0.7306(5) 0.5959(5) 0.5526(3) 0.079(2) Uani 1 1 d . U . . .
O1 O 0.7112(5) 0.4810(5) 0.5919(3) 0.095(3) Uani 1 1 d . U . . .
N1 N 1.0000 0.6112(6) 0.7500 0.058(3) Uani 1 2 d S TU P . .
H1 H 1.0000 0.5577 0.7500 0.069 Uiso 1 2 calc R U P . .
O5B O 0.698(5) 0.312(7) 0.4769(4) 0.085(15) Uani 0.25 1 d D U P A -1
C1 C 0.7439(7) 0.5504(7) 0.5859(4) 0.076(3) Uani 1 1 d . U . . .
N2 N 0.9759(6) 0.7395(5) 0.7315(3) 0.081(3) Uani 1 1 d . U . . .
C4 C 0.8875(5) 0.5508(6) 0.6840(3) 0.053(2) Uani 1 1 d . U . . .
H4 H 0.9109 0.5131 0.7044 0.064 Uiso 1 1 calc R U . . .
C3 C 0.8339(6) 0.5244(6) 0.6512(3) 0.062(2) Uani 1 1 d . U . . .
H3 H 0.8183 0.4688 0.6503 0.075 Uiso 1 1 calc R U . . .
C2 C 0.8030(6) 0.5773(7) 0.6200(4) 0.070(3) Uani 1 1 d . U . . .
C5 C 0.9066(5) 0.6329(6) 0.6868(3) 0.056(2) Uani 1 1 d . U . . .
C8 C 0.9611(6) 0.6604(5) 0.7224(3) 0.057(2) Uani 1 1 d . U . . .
C6 C 0.8779(7) 0.6868(7) 0.6540(4) 0.085(4) Uani 1 1 d . U . . .
H6 H 0.8942 0.7423 0.6540 0.102 Uiso 1 1 calc R U . . .
C7 C 0.8258(7) 0.6576(7) 0.6218(4) 0.085(3) Uani 1 1 d . U . . .
H7 H 0.8049 0.6941 0.6000 0.102 Uiso 1 1 calc R U . . .
O7B O 0.6852(12) 0.3148(12) 0.6127(9) 0.103(7) Uani 0.5 2 d S TU P A 2
H7BA H 0.6859 0.3141 0.6418 0.154 Uiso 0.5 2 d R U P A 2
H7BB H 0.7213 0.2787 0.6049 0.154 Uiso 0.5 2 d R U P A 2
O3B O 0.5505(9) 0.5505(9) 0.5550(8) 0.040(4) Uani 0.47(4) 2 d S TU P A 2
C9B C 0.708(2) 0.307(5) 0.5166(5) 0.076(7) Uani 0.25 1 d D U P A -1
H9B H 0.7621 0.2894 0.5223 0.091 Uiso 0.25 1 calc R U P A -1
Th1A Th 0.57453(5) 0.42547(5) 0.57365(4) 0.0379(3) Uani 0.5 2 d S TU P A 1
O7A O 0.6376(14) 0.3624(14) 0.6466(9) 0.104(7) Uani 0.5 2 d S TU P A 1
H7AA H 0.6267 0.3733 0.6745 0.156 Uiso 0.5 2 d R U P A 1
H7AB H 0.6750 0.3249 0.6480 0.156 Uiso 0.5 2 d R U P A 1
O11 O 0.5783(12) 0.4348(13) 0.6403(6) 0.077(7) Uani 0.25 1 d D U P A -1
C10 C 0.5377(11) 0.4909(14) 0.6531(10) 0.072(8) Uani 0.25 1 d D U P A -1
H10 H 0.5684 0.5223 0.6738 0.087 Uiso 0.25 1 calc R U P A -1
O10 O 0.4715(12) 0.5208(16) 0.6488(13) 0.103(9) Uani 0.25 1 d D U P A -1
O5A O 0.673(2) 0.317(2) 0.5516(4) 0.061(6) Uani 0.25 1 d D U P A -1
O3A O 0.5648(9) 0.5648(9) 0.5724(7) 0.050(4) Uani 0.53(4) 2 d S TU P A 1
O4B O 0.6605(17) 0.4731(14) 0.5000 0.052(4) Uani 0.47(4) 2 d S TU 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
Th2 O4A 2.359(17) . ?
Th2 O4A 2.359(17) 7_556 ?
Th2 O2 2.430(6) 7_556 ?
Th2 O2 2.430(6) 10_556 ?
Th2 O2 2.430(6) 16 ?
Th2 O2 2.430(6) . ?
Th2 O3B 2.314(17) 10_556 ?
Th2 O3B 2.314(17) . ?
Th2 O3A 2.524(17) 10_556 ?
Th2 O3A 2.524(17) . ?
Th2 O4B 2.51(2) 7_556 ?
Th2 O4B 2.51(2) . ?
Th1B Th2 3.9951(9) 9_666 ?
Th1B Th1B 3.586(2) 10_556 ?
Th1B O1 2.474(7) . ?
Th1B O1 2.474(7) 15_665 ?
Th1B O7B 2.62(2) . ?
Th1B O3B 2.506(9) . ?
Th1B O3B 2.506(9) 2_665 ?
Th1B O11 2.463(18) . ?
Th1B O5A 1.96(2) . ?
Th1B O4B 2.373(16) . ?
Th1B O4B 2.373(16) 15_665 ?
O4A Th1A 2.486(10) 10_556 ?
O4A Th1A 2.486(10) . ?
O8 H8A 0.8699 . ?
O8 H8B 0.8699 . ?
O2 C1 1.264(11) . ?
O1 C1 1.274(13) . ?
O1 Th1A 2.486(7) . ?
N1 H1 0.8800 . ?
N1 C8 1.320(10) 5_756 ?
N1 C8 1.320(9) . ?
O5B C9B 1.202(11) . ?
C1 C2 1.478(12) . ?
N2 N2 1.362(16) 5_756 ?
N2 C8 1.351(12) . ?
C4 H4 0.9500 . ?
C4 C3 1.390(11) . ?
C4 C5 1.388(13) . ?
C3 H3 0.9500 . ?
C3 C2 1.371(12) . ?
C2 C7 1.372(15) . ?
C5 C8 1.463(12) . ?
C5 C6 1.403(13) . ?
C6 H6 0.9500 . ?
C6 C7 1.376(14) . ?
C7 H7 0.9500 . ?
O7B H7BA 0.8702 . ?
O7B H7BB 0.8702 . ?
O3B Th1B 2.506(9) 2_665 ?
C9B H9B 0.9500 . ?
C9B O5A 1.202(11) . ?
Th1A Th2 3.9641(8) 9_666 ?
Th1A O4A 2.486(10) 15_665 ?
Th1A O1 2.486(7) 15_665 ?
Th1A Th1A 3.466(2) 2_665 ?
Th1A O7A 2.63(2) . ?
Th1A O11 1.998(18) . ?
Th1A O5A 2.505(19) . ?
Th1A O3A 2.296(13) 2_665 ?
Th1A O3A 2.296(13) . ?
O7A H7AA 0.8695 . ?
O7A H7AB 0.8707 . ?
O7A O11 1.55(3) . ?
O11 C10 1.202(11) . ?
C10 H10 0.9500 . ?
C10 O10 1.202(11) . ?
O3A Th1A 2.296(13) 2_665 ?
O4B Th1B 2.373(16) 10_556 ?

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
O4A Th2 O4A 91.2(14) . 7_556 ?
O4A Th2 O2 138.2(3) 7_556 10_556 ?
O4A Th2 O2 79.9(6) . . ?
O4A Th2 O2 138.2(3) . 16 ?
O4A Th2 O2 79.9(6) 7_556 7_556 ?
O4A Th2 O2 79.9(6) 7_556 16 ?
O4A Th2 O2 138.2(3) 7_556 . ?
O4A Th2 O2 79.9(6) . 10_556 ?
O4A Th2 O2 138.2(3) . 7_556 ?
O4A Th2 O3A 68.9(3) . 10_556 ?
O4A Th2 O3A 68.9(3) 7_556 . ?
O4A Th2 O3A 68.9(3) . . ?
O4A Th2 O3A 68.9(3) 7_556 10_556 ?
O2 Th2 O2 131.8(3) 7_556 . ?
O2 Th2 O2 80.2(4) 10_556 7_556 ?
O2 Th2 O2 80.6(4) 10_556 . ?
O2 Th2 O2 131.8(3) 16 10_556 ?
O2 Th2 O2 80.6(4) 16 7_556 ?
O2 Th2 O2 80.2(4) 16 . ?
O2 Th2 O3A 139.9(2) 10_556 . ?
O2 Th2 O3A 69.8(4) 7_556 10_556 ?
O2 Th2 O3A 69.8(4) 16 . ?
O2 Th2 O3A 139.9(2) 7_556 . ?
O2 Th2 O3A 139.9(2) 16 10_556 ?
O2 Th2 O3A 69.8(4) . . ?
O2 Th2 O3A 69.8(4) 10_556 10_556 ?
O2 Th2 O3A 139.9(2) . 10_556 ?
O2 Th2 O4B 139.6(2) . 7_556 ?
O2 Th2 O4B 139.6(2) 10_556 7_556 ?
O2 Th2 O4B 69.2(5) 16 7_556 ?
O2 Th2 O4B 139.6(2) 16 . ?
O2 Th2 O4B 69.2(5) 7_556 7_556 ?
O2 Th2 O4B 69.2(5) . . ?
O2 Th2 O4B 69.2(5) 10_556 . ?
O2 Th2 O4B 139.6(2) 7_556 . ?
O3B Th2 O2 138.3(3) . 7_556 ?
O3B Th2 O2 138.3(3) 10_556 . ?
O3B Th2 O2 80.1(5) . . ?
O3B Th2 O2 80.1(5) 10_556 10_556 ?
O3B Th2 O2 80.1(5) 10_556 7_556 ?
O3B Th2 O2 138.3(3) . 10_556 ?
O3B Th2 O2 138.3(3) 10_556 16 ?
O3B Th2 O2 80.1(5) . 16 ?
O3B Th2 O3B 90.4(13) 10_556 . ?
O3B Th2 O4B 69.5(3) 10_556 7_556 ?
O3B Th2 O4B 69.5(3) . . ?
O3B Th2 O4B 69.5(3) 10_556 . ?
O3B Th2 O4B 69.5(3) . 7_556 ?
O3A Th2 O3A 118.0(11) . 10_556 ?
O4B Th2 O4B 120.3(12) . 7_556 ?
Th2 Th1B Th2 89.20(2) 9_666 . ?
Th1B Th1B Th2 63.330(15) 10_556 9_666 ?
Th1B Th1B Th2 63.330(15) 10_556 . ?
O1 Th1B Th2 69.10(18) . . ?
O1 Th1B Th2 155.7(2) . 9_666 ?
O1 Th1B Th2 155.7(2) 15_665 . ?
O1 Th1B Th2 69.10(18) 15_665 9_666 ?
O1 Th1B Th1B 112.7(2) . 10_556 ?
O1 Th1B Th1B 112.7(2) 15_665 10_556 ?
O1 Th1B O1 129.2(4) 15_665 . ?
O1 Th1B O7B 67.5(2) 15_665 . ?
O1 Th1B O7B 67.5(2) . . ?
O1 Th1B O3B 76.5(6) . . ?
O1 Th1B O3B 127.8(4) 15_665 . ?
O1 Th1B O3B 76.5(6) 15_665 2_665 ?
O1 Th1B O3B 127.8(4) . 2_665 ?
O7B Th1B Th2 135.35(3) . 9_666 ?
O7B Th1B Th2 135.35(3) . . ?
O7B Th1B Th1B 126.8(7) . 10_556 ?
O3B Th1B Th2 32.5(4) 2_665 9_666 ?
O3B Th1B Th2 32.5(4) . . ?
O3B Th1B Th2 79.3(5) . 9_666 ?
O3B Th1B Th2 79.3(5) 2_665 . ?
O3B Th1B Th1B 86.5(6) 2_665 10_556 ?
O3B Th1B Th1B 86.5(6) . 10_556 ?
O3B Th1B O7B 137.9(8) 2_665 . ?
O3B Th1B O7B 137.9(8) . . ?
O3B Th1B O3B 55.9(8) . 2_665 ?
O11 Th1B Th2 105.8(6) . . ?
O11 Th1B Th2 111.1(5) . 9_666 ?
O11 Th1B O1 73.9(7) . 15_665 ?
O11 Th1B O1 67.1(6) . . ?
O5A Th1B Th2 116.6(12) . 9_666 ?
O5A Th1B Th2 122.1(11) . . ?
O5A Th1B O1 78.9(13) . 15_665 ?
O5A Th1B O1 85.2(14) . . ?
O5A Th1B O11 110.2(6) . . ?
O4B Th1B Th2 36.3(6) . . ?
O4B Th1B Th2 96.5(6) 15_665 . ?
O4B Th1B Th2 36.3(6) 15_665 9_666 ?
O4B Th1B Th2 96.5(6) . 9_666 ?
O4B Th1B Th1B 40.9(4) 15_665 10_556 ?
O4B Th1B Th1B 40.9(4) . 10_556 ?
O4B Th1B O1 152.2(5) 15_665 . ?
O4B Th1B O1 72.7(5) 15_665 15_665 ?
O4B Th1B O1 152.2(5) . 15_665 ?
O4B Th1B O1 72.7(5) . . ?
O4B Th1B O7B 117.6(8) . . ?
O4B Th1B O7B 117.6(8) 15_665 . ?
O4B Th1B O3B 68.7(6) 15_665 2_665 ?
O4B Th1B O3B 68.7(6) . . ?
O4B Th1B O3B 104.5(6) . 2_665 ?
O4B Th1B O3B 104.5(6) 15_665 . ?
O4B Th1B O4B 81.8(9) 15_665 . ?
Th2 O4A Th1A 109.8(5) . 10_556 ?
Th2 O4A Th1A 109.8(5) . . ?
Th1A O4A Th1A 124.5(9) 10_556 . ?
Th2 O8 H8A 127.8 . . ?
Th2 O8 H8B 127.8 . . ?
H8A O8 H8B 104.5 . . ?
C1 O2 Th2 137.4(6) . . ?
C1 O1 Th1B 136.4(6) . . ?
C1 O1 Th1A 132.8(7) . . ?
C8 N1 H1 127.8 . . ?
C8 N1 H1 127.8 5_756 . ?
C8 N1 C8 104.4(10) 5_756 . ?
O2 C1 O1 124.7(9) . . ?
O2 C1 C2 118.7(9) . . ?
O1 C1 C2 116.6(8) . . ?
C8 N2 N2 105.5(5) . 5_756 ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
C5 C4 C3 119.3(8) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 C4 121.1(9) . . ?
C2 C3 H3 119.5 . . ?
C3 C2 C1 121.4(9) . . ?
C3 C2 C7 118.9(9) . . ?
C7 C2 C1 119.6(8) . . ?
C4 C5 C8 118.8(8) . . ?
C4 C5 C6 119.8(9) . . ?
C6 C5 C8 121.3(8) . . ?
N1 C8 N2 112.2(8) . . ?
N1 C8 C5 124.2(8) . . ?
N2 C8 C5 123.6(7) . . ?
C5 C6 H6 120.8 . . ?
C7 C6 C5 118.5(10) . . ?
C7 C6 H6 120.8 . . ?
C2 C7 C6 122.2(9) . . ?
C2 C7 H7 118.9 . . ?
C6 C7 H7 118.9 . . ?
Th1B O7B H7BA 127.9 . . ?
Th1B O7B H7BB 127.7 . . ?
H7BA O7B H7BB 104.4 . . ?
Th2 O3B Th1B 111.9(5) . 2_665 ?
Th2 O3B Th1B 111.9(5) . . ?
Th1B O3B Th1B 123.6(8) . 2_665 ?
O5B C9B H9B 109.2 . . ?
O5B C9B O5A 142(3) . . ?
O5A C9B H9B 109.2 . . ?
Th2 Th1A Th2 90.09(2) 9_666 . ?
O4A Th1A Th2 34.0(4) . . ?
O4A Th1A Th2 80.2(6) . 9_666 ?
O4A Th1A Th2 80.2(6) 15_665 . ?
O4A Th1A Th2 34.0(4) 15_665 9_666 ?
O4A Th1A O4A 55.4(9) 15_665 . ?
O4A Th1A O1 128.3(4) . 15_665 ?
O4A Th1A O1 77.5(6) . . ?
O4A Th1A O1 77.5(6) 15_665 15_665 ?
O4A Th1A O1 128.3(4) 15_665 . ?
O4A Th1A Th1A 88.9(6) . 2_665 ?
O4A Th1A Th1A 88.9(6) 15_665 2_665 ?
O4A Th1A O7A 138.2(9) . . ?
O4A Th1A O7A 138.2(9) 15_665 . ?
O4A Th1A O5A 78.9(8) . . ?
O4A Th1A O5A 76.3(9) 15_665 . ?
O1 Th1A Th2 157.49(19) 15_665 . ?
O1 Th1A Th2 69.62(17) . . ?
O1 Th1A Th2 157.49(19) . 9_666 ?
O1 Th1A Th2 69.62(18) 15_665 9_666 ?
O1 Th1A O1 128.0(4) 15_665 . ?
O1 Th1A Th1A 112.3(2) . 2_665 ?
O1 Th1A Th1A 112.3(2) 15_665 2_665 ?
O1 Th1A O7A 66.8(2) . . ?
O1 Th1A O7A 66.8(2) 15_665 . ?
O1 Th1A O5A 74.6(11) . . ?
O1 Th1A O5A 69.5(10) 15_665 . ?
Th1A Th1A Th2 64.074(17) 2_665 . ?
Th1A Th1A Th2 64.074(17) 2_665 9_666 ?
O7A Th1A Th2 134.80(6) . . ?
O7A Th1A Th2 134.80(6) . 9_666 ?
O7A Th1A Th1A 123.9(8) . 2_665 ?
O11 Th1A Th2 126.4(7) . 9_666 ?
O11 Th1A Th2 119.0(7) . . ?
O11 Th1A O4A 147.8(9) . . ?
O11 Th1A O4A 156.5(9) . 15_665 ?
O11 Th1A O1 82.0(8) . 15_665 ?
O11 Th1A O1 74.0(7) . . ?
O11 Th1A Th1A 88.2(4) . 2_665 ?
O11 Th1A O7A 36.0(9) . . ?
O11 Th1A O5A 107.2(5) . . ?
O11 Th1A O3A 86.7(8) . . ?
O11 Th1A O3A 92.4(8) . 2_665 ?
O5A Th1A Th2 108.0(8) . . ?
O5A Th1A Th2 104.0(9) . 9_666 ?
O5A Th1A Th1A 164.5(4) . 2_665 ?
O5A Th1A O7A 71.3(9) . . ?
O3A Th1A Th2 97.2(5) 2_665 . ?
O3A Th1A Th2 36.6(4) . . ?
O3A Th1A Th2 36.6(4) 2_665 9_666 ?
O3A Th1A Th2 97.2(5) . 9_666 ?
O3A Th1A O4A 106.0(5) . 15_665 ?
O3A Th1A O4A 70.5(5) . . ?
O3A Th1A O4A 106.0(5) 2_665 . ?
O3A Th1A O4A 70.5(5) 2_665 15_665 ?
O3A Th1A O1 72.6(5) 2_665 15_665 ?
O3A Th1A O1 72.6(5) . . ?
O3A Th1A O1 151.6(4) 2_665 . ?
O3A Th1A O1 151.6(4) . 15_665 ?
O3A Th1A Th1A 41.0(4) . 2_665 ?
O3A Th1A Th1A 41.0(4) 2_665 2_665 ?
O3A Th1A O7A 115.8(8) . . ?
O3A Th1A O7A 115.8(8) 2_665 . ?
O3A Th1A O5A 138.9(11) . . ?
O3A Th1A O5A 133.8(11) 2_665 . ?
O3A Th1A O3A 82.0(8) 2_665 . ?
Th1A O7A H7AA 129.0 . . ?
Th1A O7A H7AB 126.5 . . ?
H7AA O7A H7AB 104.5 . . ?
O11 O7A Th1A 49.2(9) . . ?
O11 O7A H7AA 80.0 . . ?
O11 O7A H7AB 172.8 . . ?
O7A O11 Th1A 94.8(13) . . ?
C10 O11 Th1A 111.1(16) . . ?
C10 O11 O7A 154(2) . . ?
O11 C10 H10 109.2 . . ?
O10 C10 O11 142(3) . . ?
O10 C10 H10 109.2 . . ?
C9B O5A Th1A 129(3) . . ?
Th1A O3A Th2 110.6(7) . . ?
Th1A O3A Th2 110.6(7) 2_665 . ?
Th1A O3A Th1A 98.0(7) . 2_665 ?
Th1B O4B Th2 109.7(8) . . ?
Th1B O4B Th2 109.7(8) 10_556 . ?
Th1B O4B Th1B 98.2(9) . 10_556 ?

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 O2 C1 O1 28(2) . . . . ?
Th2 O2 C1 C2 -153.9(9) . . . . ?
Th1B O1 C1 O2 -15(2) . . . . ?
Th1B O1 C1 C2 167.1(9) . . . . ?
O2 C1 C2 C3 -165.2(12) . . . . ?
O2 C1 C2 C7 17(2) . . . . ?
O1 C1 C2 C3 13.3(19) . . . . ?
O1 C1 C2 C7 -164.6(13) . . . . ?
O5B C9B O5A Th1A -39(20) . . . . ?
C1 C2 C7 C6 177.2(13) . . . . ?
N2 N2 C8 N1 -3.0(16) 5_756 . . . ?
N2 N2 C8 C5 175.5(11) 5_756 . . . ?
C4 C3 C2 C1 -178.0(11) . . . . ?
C4 C3 C2 C7 -0.1(18) . . . . ?
C4 C5 C8 N1 6.6(15) . . . . ?
C4 C5 C8 N2 -171.8(11) . . . . ?
C4 C5 C6 C7 5.3(19) . . . . ?
C3 C4 C5 C8 178.1(9) . . . . ?
C3 C4 C5 C6 -6.2(16) . . . . ?
C3 C2 C7 C6 -1(2) . . . . ?
C5 C4 C3 C2 3.6(16) . . . . ?
C5 C6 C7 C2 -2(2) . . . . ?
C8 N1 C8 N2 1.2(6) 5_756 . . . ?
C8 N1 C8 C5 -177.3(13) 5_756 . . . ?
C8 C5 C6 C7 -179.0(11) . . . . ?
C6 C5 C8 N1 -169.1(10) . . . . ?
C6 C5 C8 N2 12.5(18) . . . . ?
Th1A O1 C1 O2 -34(2) . . . . ?
Th1A O1 C1 C2 147.3(9) . . . . ?
Th1A O7A O11 C10 -177(6) . . . . ?
Th1A O11 C10 O10 48(7) . . . . ?
O7A O11 C10 O10 -135(6) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 954 electrons were 
found in a volume of 4741Å³ in 1 void per unit cell. 
This is consistent with the presence of 
6[C3H7NO] per Formula Unit 
which account for 960 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.309 -0.282 -0.187 4741.1 954.1 '24 C3H7NO'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Th-BCPT-BDC-NH22
_database_code_depnum_ccdc_archive 'CCDC 2235277'
loop_
_audit_author_name
_audit_author_address
'Zi-Jian Li'
;Shanghai Institute of Applied Physics, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2023-02-24 deposited with the CCDC.	2023-03-29 downloaded from the CCDC.
;
# end Validation Reply Form
_audit_creation_date             2023-02-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2014/7
loop_
_audit_author_email
''
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C37 H28 N7 O19 Th3, 2[C3H7NO]'
_chemical_formula_sum            'C43 H42 N9 O21 Th3'
_chemical_formula_weight         1716.97
_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      tetragonal
_space_group_IT_number           132
_space_group_name_H-M_alt        'P 42/m c m'
_space_group_name_Hall           '-P 4c 2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z+1/2'
'y, -x, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z+1/2'
'y, x, -z'
'-y, -x, -z'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z-1/2'
'-y, x, -z-1/2'
'x, -y, z-1/2'
'-x, y, z-1/2'
'-y, -x, z'
'y, x, z'

_cell_length_a                   16.037(3)
_cell_length_b                   16.037(3)
_cell_length_c                   30.899(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7947(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9902
_cell_measurement_temperature    120
_cell_measurement_theta_max      27.103
_cell_measurement_theta_min      2.540
_shelx_estimated_absorpt_T_max   0.693
_shelx_estimated_absorpt_T_min   0.550
_exptl_absorpt_coefficient_mu    5.656
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4760
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1248 before and 0.0805 after correction.
The Ratio of minimum to maximum transmission is 0.6384.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3204
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0830
_diffrn_reflns_av_unetI/netI     0.0350
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            71190
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.570
_diffrn_reflns_theta_min         1.913
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker D8-Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3697
_reflns_number_total             4890
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'APEX4 v2022.1-1 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.560
_refine_diff_density_min         -1.524
_refine_diff_density_rms         0.161
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         4890
_refine_ls_number_restraints     652
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0519
_refine_ls_restrained_S_all      3.751
_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)+(0.1041P)²+23.8287P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1600
_refine_ls_wR_factor_ref         0.1735
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 C9-C10
 1.51 with sigma of 0.02
 O8-C9
 1.25 with sigma of 0.02
 C11-C9
 2.47 with sigma of 0.02
 C9-C15
 2.47 with sigma of 0.02
 N3-C10
 2.45 with sigma of 0.02
 N4-C15
 2.45 with sigma of 0.02
 C14-N4
 1.45 with sigma of 0.02
 C1-C7 \\sim C1-C3
 with sigma of 0.02
 C9-C11 \\sim C9-C15 \\sim C9-C12 \\sim C9-C14
 with sigma of 0.01
 C10-N3 \\sim N3-C12
 with sigma of 0.02
 C15-N4 \\sim N4-C13
 with sigma of 0.02
2. Restrained planarity
 C9, C10, C11, C12, C13, C14, C15, C9
 with sigma of 0.01
 C9, C10, C11, C12, C13, C14, C15
 with sigma of 0.1
 C10, C11, C12, C13, C14, C15, N3
 with sigma of 0.1
 C10, C11, C12, C13, C14, C15, N3, N4
 with sigma of 0.1
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 within 2A
All non-hydrogen atoms restrained to be isotropic: with sigma of 0.04 and sigma
for terminal atoms of 0.08
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(O1B)=0.5*(1-FVAR(2))
 Sof(O1A)=0.5*FVAR(2)
 Fixed Sof: C10(0.125) C11(0.125) C12(0.125) H12(0.125) C13(0.125) C14(0.125)
 C15(0.125) H15(0.125) H3A(0.25) H3B(0.25) N3(0.125) H3C(0.125) H3D(0.125)
 N4(0.125) H4C(0.125) H4D(0.125)
 Fixed X: C8(0.6752) C9(0.5)
 Fixed Y: C8(0.963) C9(0.5)
 Fixed Z: C8(0.7204) C9(0.6566)
6.a Riding coordinates:
 O4(H4A,H4B), O3(H3A,H3B)
6.b Aromatic/amide H refined with riding coordinates:
 C16(H16), N1(H1), C3(H3), C4(H4), C6(H6), C7(H7), C12(H12), C15(H15)
6.c Fitted hexagon refined as free rotating group:
 C2(C3,C4,C5,C6,C7), C10(C11,C12,C13,C14,C15)
6.d X=CH2 refined with riding coordinates:
 N3(H3C,H3D), N4(H4C,H4D)
;
_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
Th2 Th 0.41267(2) 0.58733(2) 0.56444(2) 0.05747(18) Uani 1 2 d S TU P . .
Th1 Th 0.62324(3) 0.62324(3) 0.5000 0.04463(18) Uani 1 4 d S TU P . .
O8 O 0.4486(5) 0.5514(5) 0.6399(3) 0.101(3) Uani 1 2 d DS TU P A .
O1B O 0.5461(11) 0.5461(11) 0.5515(7) 0.052(5) Uani 0.46(4) 2 d S TU P A 2
O5 O 0.3103(5) 0.6897(5) 0.5363(5) 0.109(4) Uani 1 2 d S TU P A .
O7 O 0.6011(5) 0.7359(5) 0.5529(2) 0.0823(19) Uani 1 1 d . U . . .
O6 O 0.4797(5) 0.7178(5) 0.5882(2) 0.083(2) Uani 1 1 d . U . . .
O2 O 0.4743(6) 0.6428(8) 0.5000 0.087(3) Uani 1 2 d S TU P A .
N2 N 0.7475(7) 0.9761(7) 0.7327(3) 0.104(3) Uani 1 1 d . U . . .
O4 O 0.3293(8) 0.6707(8) 0.6269(5) 0.148(5) Uani 1 2 d S TU P A .
H4A H 0.3345 0.6655 0.6548 0.221 Uiso 1 2 d R U P . .
H4B H 0.2912 0.7088 0.6237 0.221 Uiso 1 2 d R U P . .
C16 C 0.2893(12) 0.7107(12) 0.5000 0.117(8) Uani 1 4 d S TU P . .
H16 H 0.2474 0.7526 0.5000 0.140 Uiso 1 4 calc R U P A .
N1 N 0.6133(7) 1.0000 0.7500 0.076(3) Uani 1 2 d S TU P . .
H1 H 0.5584 1.0000 0.7500 0.091 Uiso 1 2 calc R U P . .
C2 C 0.5798(4) 0.8099(5) 0.61837(19) 0.079(3) Uani 1 1 d G U . . .
C3 C 0.6626(4) 0.8353(5) 0.6194(2) 0.086(3) Uani 1 1 d DG U . . .
H3 H 0.7001 0.8175 0.5975 0.103 Uiso 1 1 calc R U . . .
C4 C 0.6906(3) 0.8867(5) 0.6526(2) 0.096(4) Uani 1 1 d G U . . .
H4 H 0.7473 0.9040 0.6533 0.115 Uiso 1 1 calc R U . . .
C5 C 0.6358(4) 0.9127(5) 0.6847(2) 0.079(3) Uani 1 1 d G U . . .
C6 C 0.5530(4) 0.8873(5) 0.6837(2) 0.086(3) Uani 1 1 d G U . . .
H6 H 0.5155 0.9051 0.7056 0.103 Uiso 1 1 calc R U . . .
C7 C 0.5249(3) 0.8359(5) 0.6505(2) 0.084(3) Uani 1 1 d DG U . . .
H7 H 0.4683 0.8186 0.6498 0.101 Uiso 1 1 calc R U . . .
C8 C 0.6752 0.9630 0.7204 0.084(3) Uani 1 1 d . U . . .
C9 C 0.5000 0.5000 0.6566 0.112(6) Uani 1 4 d DS TU P . .
C10 C 0.5031(12) 0.5060(11) 0.6979(4) 0.109(8) Uani 0.125 1 d DG U P A -1
C11 C 0.5763(19) 0.532(3) 0.7181(7) 0.109(12) Uani 0.125 1 d DG U P A -1
C12 C 0.579(3) 0.538(4) 0.7629(7) 0.104(13) Uani 0.125 1 d DG U P A -1
H12 H 0.6294 0.5554 0.7767 0.125 Uiso 0.125 1 calc R U P A -1
C13 C 0.509(4) 0.519(3) 0.7875(4) 0.084(12) Uani 0.125 1 d DG U P A -1
C14 C 0.436(3) 0.493(3) 0.7673(6) 0.078(11) Uani 0.125 1 d DG U P A -1
C15 C 0.4332(18) 0.487(2) 0.7225(6) 0.090(11) Uani 0.125 1 d DG U P A -1
H15 H 0.3832 0.4696 0.7087 0.108 Uiso 0.125 1 calc R U P A -1
O3 O 0.7419(8) 0.7419(8) 0.5000 0.113(5) Uani 1 4 d S TU P A .
H3A H 0.7654 0.7654 0.5223 0.170 Uiso 0.5 2 d R U P . .
H3B H 0.7654 0.7654 0.4777 0.170 Uiso 0.5 2 d R U P . .
C1 C 0.5497(7) 0.7494(7) 0.5832(3) 0.078(3) Uani 1 1 d D U . . .
N3 N 0.648(2) 0.556(4) 0.6916(13) 0.13(2) Uani 0.125 1 d D U P A -1
H3C H 0.6940 0.5744 0.7041 0.157 Uiso 0.125 1 calc R U P A -1
H3D H 0.6460 0.5514 0.6632 0.157 Uiso 0.125 1 calc R U P A -1
N4 N 0.363(4) 0.475(5) 0.7927(11) 0.13(2) Uani 0.125 1 d D U P A -1
H4C H 0.3166 0.4591 0.7797 0.159 Uiso 0.125 1 calc R U P A -1
H4D H 0.3646 0.4786 0.8211 0.159 Uiso 0.125 1 calc R U P A -1
O1A O 0.5676(10) 0.5676(10) 0.5692(7) 0.065(4) Uani 0.54(4) 2 d S TU P A 1


_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 Th2 3.9614(13) 2_665 ?
Th2 O8 2.471(10) . ?
Th2 O1B 2.274(10) 2_665 ?
Th2 O1B 2.274(10) . ?
Th2 O5 2.479(13) . ?
Th2 O6 2.465(7) 15_665 ?
Th2 O6 2.465(7) . ?
Th2 O2 2.394(6) . ?
Th2 O2 2.394(6) 15_665 ?
Th2 O4 2.702(14) . ?
Th2 O1A 2.509(15) 2_665 ?
Th2 O1A 2.509(15) . ?
Th1 Th2 3.9623(8) 9_666 ?
Th1 O1B 2.367(16) . ?
Th1 O1B 2.367(16) 10_556 ?
Th1 O7 2.462(6) . ?
Th1 O7 2.462(6) 16 ?
Th1 O7 2.462(6) 7_556 ?
Th1 O7 2.462(6) 10_556 ?
Th1 O2 2.409(10) 7_556 ?
Th1 O2 2.409(10) . ?
Th1 O3 2.692(19) . ?
Th1 O1A 2.483(19) 10_556 ?
Th1 O1A 2.483(19) . ?
O8 C9 1.276(12) . ?
O1B Th2 2.274(10) 2_665 ?
O5 C16 1.219(16) . ?
O7 C1 1.267(12) . ?
O6 C1 1.240(13) . ?
O2 Th2 2.394(6) 10_556 ?
N2 N2 1.314(16) 6_576 ?
N2 C8 1.239(10) . ?
O4 H4A 0.8702 . ?
O4 H4B 0.8699 . ?
C16 O5 1.219(16) 10_556 ?
C16 H16 0.9500 . ?
N1 H1 0.8800 . ?
N1 C8 1.476(8) . ?
N1 C8 1.476(8) 6_576 ?
C2 C3 1.3900 . ?
C2 C7 1.3900 . ?
C2 C1 1.535(10) . ?
C3 H3 0.9500 . ?
C3 C4 1.3900 . ?
C4 H4 0.9500 . ?
C4 C5 1.3900 . ?
C5 C6 1.3900 . ?
C5 C8 1.504(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.3900 . ?
C7 H7 0.9500 . ?
C9 O8 1.276(12) 2_665 ?
C9 C10 1.278(12) . ?
C10 C11 1.3900 . ?
C10 C15 1.3900 . ?
C11 C12 1.3900 . ?
C11 N3 1.47(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.3900 . ?
C13 C14 1.3900 . ?
C14 C15 1.3900 . ?
C14 N4 1.446(16) . ?
C15 H15 0.9500 . ?
O3 H3A 0.8700 . ?
O3 H3B 0.8700 . ?
N3 H3C 0.8800 . ?
N3 H3D 0.8800 . ?
N4 H4C 0.8800 . ?
N4 H4D 0.8800 . ?
O1A Th2 2.509(15) 2_665 ?

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
O8 Th2 Th2 70.8(3) . 2_665 ?
O8 Th2 O5 129.7(4) . . ?
O8 Th2 O4 63.6(5) . . ?
O8 Th2 O1A 71.6(5) . . ?
O8 Th2 O1A 71.6(5) . 2_665 ?
O1B Th2 Th2 29.4(4) 2_665 2_665 ?
O1B Th2 Th2 29.4(4) . 2_665 ?
O1B Th2 O8 83.0(6) 2_665 . ?
O1B Th2 O8 83.0(6) . . ?
O1B Th2 O1B 54.7(12) . 2_665 ?
O1B Th2 O5 139.0(4) . . ?
O1B Th2 O5 139.0(4) 2_665 . ?
O1B Th2 O6 83.6(7) 2_665 15_665 ?
O1B Th2 O6 136.4(5) . 15_665 ?
O1B Th2 O6 136.4(5) 2_665 . ?
O1B Th2 O6 83.6(7) . . ?
O1B Th2 O2 64.8(5) 2_665 15_665 ?
O1B Th2 O2 94.8(7) 2_665 . ?
O1B Th2 O2 94.8(7) . 15_665 ?
O1B Th2 O2 64.8(5) . . ?
O1B Th2 O4 137.3(7) . . ?
O1B Th2 O4 137.3(7) 2_665 . ?
O5 Th2 Th2 159.5(3) . 2_665 ?
O5 Th2 O4 66.1(5) . . ?
O5 Th2 O1A 139.5(4) . 2_665 ?
O5 Th2 O1A 139.5(4) . . ?
O6 Th2 Th2 106.97(19) 15_665 2_665 ?
O6 Th2 Th2 106.97(19) . 2_665 ?
O6 Th2 O8 79.3(2) . . ?
O6 Th2 O8 79.3(2) 15_665 . ?
O6 Th2 O5 80.3(2) . . ?
O6 Th2 O5 80.3(2) 15_665 . ?
O6 Th2 O6 130.7(3) . 15_665 ?
O6 Th2 O4 65.35(17) 15_665 . ?
O6 Th2 O4 65.35(17) . . ?
O6 Th2 O1A 140.2(4) . 2_665 ?
O6 Th2 O1A 140.2(4) 15_665 . ?
O6 Th2 O1A 70.0(5) . . ?
O6 Th2 O1A 70.0(5) 15_665 2_665 ?
O2 Th2 Th2 88.3(3) 15_665 2_665 ?
O2 Th2 Th2 88.3(3) . 2_665 ?
O2 Th2 O8 140.9(2) . . ?
O2 Th2 O8 140.9(2) 15_665 . ?
O2 Th2 O5 74.7(4) 15_665 . ?
O2 Th2 O5 74.7(4) . . ?
O2 Th2 O6 139.5(3) . 15_665 ?
O2 Th2 O6 75.7(3) 15_665 15_665 ?
O2 Th2 O6 139.5(3) 15_665 . ?
O2 Th2 O6 75.7(3) . . ?
O2 Th2 O2 67.4(4) 15_665 . ?
O2 Th2 O4 127.9(4) . . ?
O2 Th2 O4 127.9(4) 15_665 . ?
O2 Th2 O1A 71.7(5) 15_665 2_665 ?
O2 Th2 O1A 111.4(6) . 2_665 ?
O2 Th2 O1A 71.7(5) . . ?
O2 Th2 O1A 111.4(6) 15_665 . ?
O4 Th2 Th2 134.4(4) . 2_665 ?
O1A Th2 Th2 37.9(4) 2_665 2_665 ?
O1A Th2 Th2 37.9(4) . 2_665 ?
O1A Th2 O4 120.7(6) . . ?
O1A Th2 O4 120.7(6) 2_665 . ?
O1A Th2 O1A 75.3(8) . 2_665 ?
O1B Th1 Th2 30.69(14) 10_556 9_666 ?
O1B Th1 Th2 79.4(6) . 9_666 ?
O1B Th1 O1B 84.6(14) 10_556 . ?
O1B Th1 O7 139.0(3) 10_556 16 ?
O1B Th1 O7 82.1(6) 10_556 10_556 ?
O1B Th1 O7 139.0(3) 10_556 . ?
O1B Th1 O7 139.0(3) . 7_556 ?
O1B Th1 O7 82.1(6) 10_556 7_556 ?
O1B Th1 O7 139.0(3) . 10_556 ?
O1B Th1 O7 82.1(6) . . ?
O1B Th1 O7 82.1(6) . 16 ?
O1B Th1 O2 63.2(4) 10_556 . ?
O1B Th1 O2 63.2(4) . 7_556 ?
O1B Th1 O2 63.2(4) 10_556 7_556 ?
O1B Th1 O2 63.2(4) . . ?
O1B Th1 O3 137.7(7) . . ?
O1B Th1 O3 137.7(7) 10_556 . ?
O7 Th1 Th2 105.74(19) 10_556 9_666 ?
O7 Th1 Th2 108.5(2) 16 9_666 ?
O7 Th1 Th2 69.53(18) 7_556 9_666 ?
O7 Th1 Th2 159.73(18) . 9_666 ?
O7 Th1 O7 76.8(4) 7_556 10_556 ?
O7 Th1 O7 130.7(4) 16 10_556 ?
O7 Th1 O7 130.7(4) 7_556 . ?
O7 Th1 O7 76.8(4) 16 . ?
O7 Th1 O7 83.1(4) 16 7_556 ?
O7 Th1 O7 83.1(4) 10_556 . ?
O7 Th1 O3 65.35(18) 16 . ?
O7 Th1 O3 65.35(18) 7_556 . ?
O7 Th1 O3 65.35(18) 10_556 . ?
O7 Th1 O3 65.35(18) . . ?
O7 Th1 O1A 68.9(5) 7_556 10_556 ?
O7 Th1 O1A 68.9(5) 16 . ?
O7 Th1 O1A 141.6(2) 16 10_556 ?
O7 Th1 O1A 141.6(2) 7_556 . ?
O7 Th1 O1A 141.6(2) . 10_556 ?
O7 Th1 O1A 68.9(5) . . ?
O7 Th1 O1A 141.6(2) 10_556 . ?
O7 Th1 O1A 68.9(5) 10_556 10_556 ?
O2 Th1 Th2 34.30(14) 7_556 9_666 ?
O2 Th1 Th2 88.1(3) . 9_666 ?
O2 Th1 O7 138.30(19) 7_556 . ?
O2 Th1 O7 138.30(19) . 7_556 ?
O2 Th1 O7 138.30(19) 7_556 10_556 ?
O2 Th1 O7 76.2(3) 7_556 16 ?
O2 Th1 O7 76.2(3) 7_556 7_556 ?
O2 Th1 O7 76.2(3) . . ?
O2 Th1 O7 76.2(3) . 10_556 ?
O2 Th1 O7 138.30(19) . 16 ?
O2 Th1 O2 105.0(6) . 7_556 ?
O2 Th1 O3 127.5(3) 7_556 . ?
O2 Th1 O3 127.5(3) . . ?
O2 Th1 O1A 72.0(4) . 10_556 ?
O2 Th1 O1A 72.0(4) 7_556 10_556 ?
O2 Th1 O1A 72.0(4) . . ?
O2 Th1 O1A 72.0(4) 7_556 . ?
O3 Th1 Th2 134.865(9) . 9_666 ?
O1A Th1 Th2 94.3(5) . 9_666 ?
O1A Th1 Th2 37.7(4) 10_556 9_666 ?
O1A Th1 O3 120.5(6) . . ?
O1A Th1 O3 120.5(6) 10_556 . ?
O1A Th1 O1A 118.9(12) 10_556 . ?
C9 O8 Th2 133.1(7) . . ?
Th2 O1B Th2 121.1(9) 2_665 . ?
Th2 O1B Th1 117.2(4) . . ?
Th2 O1B Th1 117.2(4) 2_665 . ?
C16 O5 Th2 133.5(16) . . ?
C1 O7 Th1 135.2(7) . . ?
C1 O6 Th2 134.7(6) . . ?
Th2 O2 Th2 112.5(4) 10_556 . ?
Th2 O2 Th1 111.2(3) . . ?
Th2 O2 Th1 111.2(3) 10_556 . ?
C8 N2 N2 110.5(4) . 6_576 ?
Th2 O4 H4A 127.8 . . ?
Th2 O4 H4B 127.8 . . ?
H4A O4 H4B 104.4 . . ?
O5 C16 O5 134(3) 10_556 . ?
O5 C16 H16 113.0 10_556 . ?
O5 C16 H16 113.0 . . ?
C8 N1 H1 132.3 . . ?
C8 N1 H1 132.3 6_576 . ?
C8 N1 C8 95.4(7) 6_576 . ?
C3 C2 C7 120.0 . . ?
C3 C2 C1 120.2(5) . . ?
C7 C2 C1 119.7(5) . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 C8 114.7(4) . . ?
C6 C5 C4 120.0 . . ?
C6 C5 C8 125.2(4) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 C5 120.0 . . ?
C7 C6 H6 120.0 . . ?
C2 C7 H7 120.0 . . ?
C6 C7 C2 120.0 . . ?
C6 C7 H7 120.0 . . ?
N2 C8 N1 111.7(5) . . ?
N2 C8 C5 135.2(5) . . ?
N1 C8 C5 112.8(4) . . ?
O8 C9 O8 132.2(9) 2_665 . ?
O8 C9 C10 115.3(10) 2_665 . ?
O8 C9 C10 112.3(10) . . ?
C9 C10 C11 120.2(4) . . ?
C9 C10 C15 119.8(4) . . ?
C11 C10 C15 120.0 . . ?
C10 C11 N3 119.5(8) . . ?
C12 C11 C10 120.0 . . ?
C12 C11 N3 120.4(8) . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.0 . . ?
C13 C12 H12 120.0 . . ?
C14 C13 C12 120.0 . . ?
C13 C14 N4 120.4(8) . . ?
C15 C14 C13 120.0 . . ?
C15 C14 N4 119.6(8) . . ?
C10 C15 H15 120.0 . . ?
C14 C15 C10 120.0 . . ?
C14 C15 H15 120.0 . . ?
Th1 O3 H3A 127.8 . . ?
Th1 O3 H3B 127.8 . . ?
H3A O3 H3B 104.5 . . ?
O7 C1 C2 115.2(8) . . ?
O6 C1 O7 127.7(9) . . ?
O6 C1 C2 117.1(8) . . ?
C11 N3 H3C 120.0 . . ?
C11 N3 H3D 120.0 . . ?
H3C N3 H3D 120.0 . . ?
C14 N4 H4C 120.0 . . ?
C14 N4 H4D 120.0 . . ?
H4C N4 H4D 120.0 . . ?
Th2 O1A Th2 104.3(9) 2_665 . ?
Th1 O1A Th2 105.1(7) . 2_665 ?
Th1 O1A Th2 105.1(7) . . ?

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 O8 C9 O8 0.000(5) . . . 2_665 ?
Th2 O8 C9 C10 175.0(8) . . . . ?
Th2 O5 C16 O5 0.000(17) . . . 10_556 ?
Th2 O6 C1 O7 25(2) . . . . ?
Th2 O6 C1 C2 -153.3(7) . . . . ?
Th1 O7 C1 O6 -21(2) . . . . ?
Th1 O7 C1 C2 156.9(7) . . . . ?
O8 C9 C10 C11 60.2(14) 2_665 . . . ?
O8 C9 C10 C11 -115.7(15) . . . . ?
O8 C9 C10 C15 -119.8(14) 2_665 . . . ?
O8 C9 C10 C15 64.4(15) . . . . ?
N2 N2 C8 N1 -4.0(17) 6_576 . . . ?
N2 N2 C8 C5 -177.7(10) 6_576 . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C3 C2 C7 C6 0.0 . . . . ?
C3 C2 C1 O7 -10.4(13) . . . . ?
C3 C2 C1 O6 167.8(8) . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C3 C4 C5 C8 175.9(7) . . . . ?
C4 C5 C6 C7 0.0 . . . . ?
C4 C5 C8 N2 -15.1(11) . . . . ?
C4 C5 C8 N1 171.2(3) . . . . ?
C5 C6 C7 C2 0.0 . . . . ?
C6 C5 C8 N2 160.5(9) . . . . ?
C6 C5 C8 N1 -13.1(7) . . . . ?
C7 C2 C3 C4 0.0 . . . . ?
C7 C2 C1 O7 173.0(8) . . . . ?
C7 C2 C1 O6 -8.8(14) . . . . ?
C8 N1 C8 N2 1.6(7) 6_576 . . . ?
C8 N1 C8 C5 176.7(4) 6_576 . . . ?
C8 C5 C6 C7 -175.4(8) . . . . ?
C9 C10 C11 C12 180.00(10) . . . . ?
C9 C10 C11 N3 3.2(19) . . . . ?
C9 C10 C15 C14 180.00(10) . . . . ?
C10 C11 C12 C13 0.0 . . . . ?
C11 C10 C15 C14 0.0 . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
C12 C13 C14 C15 0.0 . . . . ?
C12 C13 C14 N4 -179(3) . . . . ?
C13 C14 C15 C10 0.0 . . . . ?
C15 C10 C11 C12 0.0 . . . . ?
C15 C10 C11 N3 -176.8(19) . . . . ?
C1 C2 C3 C4 -176.6(9) . . . . ?
C1 C2 C7 C6 176.7(9) . . . . ?
N3 C11 C12 C13 176.8(19) . . . . ?
N4 C14 C15 C10 179(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.234 -0.299 -0.652 4131.1 291.0 '8 C3H7NO'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT416_Th-BCPT-BDC-NH22    
;
PROBLEM: Short Intra D-H..H-D H1 ..H1 . 1.87 Ang. 
RESPONSE: There exists hydrogen bonding interactions between those
hydrogen atoms and the guest water molecules. 
;
_vrf_PLAT417_Th-BCPT-BDC-NH22    
;
PROBLEM: Short Inter D-H..H-D H1 ..H1 . 1.87 Ang. 
RESPONSE: There exists hydrogen bonding interactions between those
hydrogen atoms and the guest water molecules. 
;
_vrf_PLAT420_Th-BCPT-BDC-NH22    
;
PROBLEM: D-H Bond Without Acceptor O3 --H3A . Please Check
RESPONSE: There exists hydrogen bonding interactions between those
hydrogen atoms and the guest water molecules. 
;
####################################################################### 
# 
# 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-BCPT-BDC-NH2
_database_code_depnum_ccdc_archive 'CCDC 2235276'
loop_
_audit_author_name
_audit_author_address
'Zi-Jian Li'
;Shanghai Institute of Applied Physics, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2023-02-24 deposited with the CCDC.	2023-03-29 downloaded from the CCDC.
;
# end Validation Reply Form
_audit_creation_date             2023-02-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2014/7
loop_
_audit_author_email
''
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C148 H110 N26 O76 Th12'
_chemical_formula_sum            'C148 H110 N26 O76 Th12, 7[C3H7NO]'
_chemical_formula_weight         6764.76
_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      tetragonal
_space_group_IT_number           132
_space_group_name_H-M_alt        'P 42/m c m'
_space_group_name_Hall           '-P 4c 2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z+1/2'
'y, -x, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z+1/2'
'y, x, -z'
'-y, -x, -z'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z-1/2'
'-y, x, -z-1/2'
'x, -y, z-1/2'
'-x, y, z-1/2'
'-y, -x, z'
'y, x, z'

_cell_length_a                   16.1705(12)
_cell_length_b                   16.1705(12)
_cell_length_c                   30.701(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8027.8(14)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9982
_cell_measurement_temperature    120
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      2.65
_shelx_estimated_absorpt_T_max   0.663
_shelx_estimated_absorpt_T_min   0.508
_exptl_absorpt_coefficient_mu    5.598
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5137
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1138 before and 0.0805 after correction.
The Ratio of minimum to maximum transmission is 0.6890.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3148
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0707
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            84670
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.542
_diffrn_reflns_theta_min         1.901
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8-Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4096
_reflns_number_total             4934
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'APEX4 v2022.1-1 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.170
_refine_diff_density_min         -1.120
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         4934
_refine_ls_number_restraints     428
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0314
_refine_ls_restrained_S_all      1.091
_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)+(0.0572P)²+14.9723P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1008
_refine_ls_wR_factor_ref         0.1064
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 O8-C10
 1.25 with sigma of 0.02
 C11-C12
 1.39 with sigma of 0.02
 C10-C12
 2.45 with sigma of 0.02
 C11-C10
 1.51 with sigma of 0.02
 C14_$1-C14
 0.5 with sigma of 0.02
 C14_$2-C14_$3
 0.5 with sigma of 0.02
 C14_$2-C14_$1
 0.5 with sigma of 0.02
 C14_$3-C14
 0.5 with sigma of 0.02
 C12-N3
 2.45 with sigma of 0.02
 C16-C10 \\sim C10-C12
 with sigma of 0.02
 C12-C10 \\sim C10-C16
 with sigma of 0.02
 C13-C10 \\sim C10-C15
 with sigma of 0.02
 C14-N3 \\sim N3-C12
 with sigma of 0.02
2. Restrained planarity
 C10, C11, C12, C13, C15, C16, C14
 with sigma of 0.1
 N3, C13, C12, C16, C14, C15, C11
 with sigma of 0.1
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 within 2A
Uanis(C11) \\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(O4B)=0.5*(1-FVAR(2))
 Sof(O4A)=0.5*FVAR(2)
 Fixed Sof: H6A(0.25) H6B(0.25) C11(0.125) C16(0.125) H16(0.125) C15(0.125)
 H15(0.125) C14(0.125) C13(0.125) C12(0.125) H12(0.125) N3(0.125) H3A(0.125)
 H3B(0.125)
6.a Riding coordinates:
 O6(H6A,H6B), O7(H7A,H7B)
6.b Aromatic/amide H refined with riding coordinates:
 N1(H1), C2(H2), C3(H3), C5(H5), C6(H6), C9(H9), C16(H16), C15(H15), C12(H12)
6.c Fitted hexagon refined as free rotating group:
 C1(C2,C3,C4,C5,C6), C11(C16,C15,C14,C13,C12)
6.d X=CH2 refined with riding coordinates:
 N3(H3A,H3B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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 0.62224(2) 0.62224(2) 0.5000 0.03697(11) Uani 1 4 d S TU P . .
Th2 Th 0.58644(2) 0.41356(2) 0.43584(2) 0.04686(10) Uani 1 2 d S TU P A .
O1 O 0.5988(3) 0.7351(3) 0.55300(15) 0.0738(12) Uani 1 1 d . U . . .
O4B O 0.5665(7) 0.5665(7) 0.4298(6) 0.050(3) Uani 0.56(3) 2 d S TU P A 2
O2 O 0.4806(3) 0.7160(3) 0.58879(15) 0.0778(13) Uani 1 1 d . U . . .
N1 N 0.6130(5) 1.0000 0.7500 0.070(2) Uani 1 2 d S TU P . .
H1 H 0.5585 1.0000 0.7500 0.084 Uiso 1 2 calc R U P . .
O3 O 0.6431(5) 0.4763(4) 0.5000 0.086(2) Uani 1 2 d S TU P A .
O5 O 0.6881(3) 0.3119(3) 0.4631(3) 0.105(2) Uani 1 2 d S TU P . .
C1 C 0.5780(3) 0.8088(3) 0.61855(13) 0.0739(18) Uani 1 1 d G U . . .
C2 C 0.5234(2) 0.8351(3) 0.65066(15) 0.0793(19) Uani 1 1 d G U . . .
H2 H 0.4673 0.8179 0.6499 0.095 Uiso 1 1 calc R U . . .
C3 C 0.5510(2) 0.8867(3) 0.68384(13) 0.0794(19) Uani 1 1 d G U . . .
H3 H 0.5137 0.9047 0.7058 0.095 Uiso 1 1 calc R U . . .
C4 C 0.6331(3) 0.9120(3) 0.68492(14) 0.0743(18) Uani 1 1 d G U . . .
C5 C 0.6877(2) 0.8856(3) 0.65281(16) 0.096(3) Uani 1 1 d G U . . .
H5 H 0.7439 0.9029 0.6536 0.115 Uiso 1 1 calc R U . . .
C6 C 0.6602(2) 0.8340(3) 0.61963(14) 0.084(2) Uani 1 1 d G U . . .
H6 H 0.6975 0.8160 0.5977 0.101 Uiso 1 1 calc R U . . .
C7 C 0.5486(5) 0.7478(4) 0.5837(2) 0.0709(16) Uani 1 1 d . U . . .
C8 C 0.6622(4) 0.9628(4) 0.7220(2) 0.0747(18) Uani 1 1 d . U . . .
N2 N 0.7399(4) 0.9749(5) 0.7324(2) 0.107(2) Uani 1 1 d . U . . .
O6 O 0.7417(5) 0.7417(5) 0.5000 0.119(4) Uani 1 4 d S TU P A .
H6A H 0.7644 0.7644 0.5219 0.179 Uiso 0.5 2 d R U P . .
H6B H 0.7644 0.7644 0.4781 0.179 Uiso 0.5 2 d R U P . .
O7 O 0.6699(5) 0.3301(5) 0.3726(4) 0.172(4) Uani 1 2 d S TU P . .
H7A H 0.7068 0.2932 0.3759 0.257 Uiso 1 2 d R U P A .
H7B H 0.6649 0.3351 0.3452 0.257 Uiso 1 2 d R U P . .
C9 C 0.7120(7) 0.2880(7) 0.5000 0.115(6) Uani 1 4 d S TU P A .
H9 H 0.7535 0.2465 0.5000 0.138 Uiso 1 4 calc R U P . .
O8 O 0.5502(4) 0.4498(4) 0.36061(19) 0.097(2) Uani 1 2 d DS TU P . .
C10 C 0.5000 0.5000 0.3437(4) 0.097(4) Uani 1 4 d DS TU P A .
C11 C 0.4998(8) 0.4928(7) 0.2957(6) 0.066(5) Uani 0.125 1 d DG U P A -1
C16 C 0.4874(12) 0.5622(5) 0.2698(6) 0.073(9) Uani 0.125 1 d DG U P A -1
H16 H 0.4789 0.6147 0.2830 0.087 Uiso 0.125 1 calc R U P A -1
C15 C 0.4875(10) 0.5548(4) 0.2247(6) 0.090(11) Uani 0.125 1 d DG U P A -1
H15 H 0.4791 0.6022 0.2070 0.108 Uiso 0.125 1 calc R U P A -1
C14 C 0.5000(6) 0.4779(4) 0.2055(6) 0.097(12) Uani 0.125 1 d DG U P A -1
C13 C 0.5124(15) 0.4085(4) 0.2314(6) 0.106(12) Uani 0.125 1 d DG U P A -1
C12 C 0.5123(15) 0.4160(6) 0.2765(6) 0.082(10) Uani 0.125 1 d DG U P A -1
H12 H 0.5208 0.3686 0.2943 0.099 Uiso 0.125 1 calc R U P A -1
N3 N 0.526(3) 0.3282(17) 0.2122(8) 0.19(3) Uani 0.125 1 d D U P A -1
H3A H 0.5261 0.3226 0.1837 0.233 Uiso 0.125 1 calc R U P A -1
H3B H 0.5336 0.2847 0.2290 0.233 Uiso 0.125 1 calc R U P A -1
O4A O 0.5490(6) 0.5490(6) 0.4488(5) 0.033(3) Uani 0.44(3) 2 d S TU P A 1


_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 Th2 3.9499(4) . ?
Th1 O1 2.475(4) 10_556 ?
Th1 O1 2.475(4) 7_556 ?
Th1 O1 2.475(4) . ?
Th1 O1 2.475(4) 16 ?
Th1 O4B 2.504(13) . ?
Th1 O4B 2.504(13) 10_556 ?
Th1 O3 2.385(6) . ?
Th1 O3 2.385(6) 7_556 ?
Th1 O6 2.731(13) . ?
Th1 O4A 2.298(10) 10_556 ?
Th1 O4A 2.298(10) . ?
Th2 Th2 3.9396(6) 10_556 ?
Th2 O4B 2.501(10) . ?
Th2 O4B 2.501(10) 2_665 ?
Th2 O2 2.477(4) 7_556 ?
Th2 O2 2.477(4) 9_666 ?
Th2 O3 2.398(4) . ?
Th2 O3 2.398(4) 15_665 ?
Th2 O5 2.470(8) . ?
Th2 O7 2.722(9) . ?
Th2 O8 2.453(6) . ?
Th2 O4A 2.306(6) . ?
Th2 O4A 2.306(6) 2_665 ?
O1 C7 1.260(8) . ?
O4B Th2 2.501(10) 2_665 ?
O2 Th2 2.477(4) 9_666 ?
O2 C7 1.223(9) . ?
N1 H1 0.8800 . ?
N1 C8 1.316(7) . ?
N1 C8 1.316(7) 6_576 ?
O3 Th2 2.398(4) 10_556 ?
O5 C9 1.258(10) . ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C1 C7 1.531(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.3900 . ?
C3 H3 0.9500 . ?
C3 C4 1.3900 . ?
C4 C5 1.3900 . ?
C4 C8 1.482(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.3900 . ?
C6 H6 0.9500 . ?
C8 N2 1.311(9) . ?
N2 N2 1.352(11) 6_576 ?
O6 H6A 0.8500 . ?
O6 H6B 0.8500 . ?
O7 H7A 0.8501 . ?
O7 H7B 0.8498 . ?
C9 O5 1.258(10) 10_556 ?
C9 H9 0.9500 . ?
O8 C10 1.260(9) . ?
C10 O8 1.260(9) 2_665 ?
C10 C11 1.478(15) . ?
C11 C16 1.3900 . ?
C11 C12 1.3900 . ?
C16 H16 0.9500 . ?
C16 C15 1.3900 . ?
C15 H15 0.9500 . ?
C15 C14 1.3900 . ?
C14 C13 1.3900 . ?
C13 C12 1.3900 . ?
C13 N3 1.44(2) . ?
C12 H12 0.9500 . ?
N3 H3A 0.8800 . ?
N3 H3B 0.8800 . ?
O4A Th2 2.306(6) 2_665 ?

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 Th2 69.46(12) 7_556 . ?
O1 Th1 Th2 107.76(12) 16 . ?
O1 Th1 Th2 159.33(12) . . ?
O1 Th1 Th2 106.25(12) 10_556 . ?
O1 Th1 O1 78.1(2) 7_556 10_556 ?
O1 Th1 O1 82.2(2) 16 7_556 ?
O1 Th1 O1 82.2(2) . 10_556 ?
O1 Th1 O1 78.1(2) . 16 ?
O1 Th1 O1 131.2(2) . 7_556 ?
O1 Th1 O1 131.2(2) 16 10_556 ?
O1 Th1 O4B 69.2(4) 7_556 . ?
O1 Th1 O4B 69.2(4) 16 10_556 ?
O1 Th1 O4B 140.92(12) 16 . ?
O1 Th1 O4B 69.2(4) 10_556 . ?
O1 Th1 O4B 140.92(12) 7_556 10_556 ?
O1 Th1 O4B 69.2(4) . 10_556 ?
O1 Th1 O4B 140.92(12) . . ?
O1 Th1 O4B 140.92(12) 10_556 10_556 ?
O1 Th1 O6 65.59(12) . . ?
O1 Th1 O6 65.60(12) 10_556 . ?
O1 Th1 O6 65.60(12) 7_556 . ?
O1 Th1 O6 65.60(12) 16 . ?
O4B Th1 Th2 93.9(4) 10_556 . ?
O4B Th1 Th2 37.9(3) . . ?
O4B Th1 O4B 118.8(9) 10_556 . ?
O4B Th1 O6 120.6(5) . . ?
O4B Th1 O6 120.6(5) 10_556 . ?
O3 Th1 Th2 88.62(18) 7_556 . ?
O3 Th1 Th2 34.42(10) . . ?
O3 Th1 O1 138.76(12) 7_556 16 ?
O3 Th1 O1 138.76(12) 7_556 7_556 ?
O3 Th1 O1 75.15(19) . 16 ?
O3 Th1 O1 75.15(19) 7_556 10_556 ?
O3 Th1 O1 138.76(12) . . ?
O3 Th1 O1 75.15(19) 7_556 . ?
O3 Th1 O1 138.76(12) . 10_556 ?
O3 Th1 O1 75.15(19) . 7_556 ?
O3 Th1 O4B 72.2(3) 7_556 . ?
O3 Th1 O4B 72.2(3) . 10_556 ?
O3 Th1 O4B 72.2(3) . . ?
O3 Th1 O4B 72.2(3) 7_556 10_556 ?
O3 Th1 O3 106.3(4) . 7_556 ?
O3 Th1 O6 126.9(2) . . ?
O3 Th1 O6 126.9(2) 7_556 . ?
O6 Th1 Th2 135.048(4) . . ?
O4A Th1 Th2 30.98(11) . . ?
O4A Th1 Th2 79.9(4) 10_556 . ?
O4A Th1 O1 81.5(4) . 7_556 ?
O4A Th1 O1 81.5(4) 10_556 16 ?
O4A Th1 O1 138.69(19) 10_556 10_556 ?
O4A Th1 O1 81.5(4) 10_556 . ?
O4A Th1 O1 138.69(19) . . ?
O4A Th1 O1 138.69(19) . 16 ?
O4A Th1 O1 138.69(19) 10_556 7_556 ?
O4A Th1 O1 81.5(4) . 10_556 ?
O4A Th1 O3 64.1(3) 10_556 7_556 ?
O4A Th1 O3 64.1(3) . 7_556 ?
O4A Th1 O3 64.1(3) 10_556 . ?
O4A Th1 O3 64.1(3) . . ?
O4A Th1 O6 136.8(5) . . ?
O4A Th1 O6 136.8(5) 10_556 . ?
O4A Th1 O4A 86.3(10) . 10_556 ?
O4B Th2 Th2 94.2(4) . 10_556 ?
O4B Th2 Th2 94.2(4) 2_665 10_556 ?
O4B Th2 O4B 74.9(5) . 2_665 ?
O4B Th2 O7 120.1(5) . . ?
O4B Th2 O7 120.1(5) 2_665 . ?
O2 Th2 Th2 107.78(11) 9_666 10_556 ?
O2 Th2 Th2 107.78(11) 7_556 10_556 ?
O2 Th2 O4B 139.2(2) 7_556 2_665 ?
O2 Th2 O4B 69.7(4) 7_556 . ?
O2 Th2 O4B 139.2(2) 9_666 . ?
O2 Th2 O4B 69.7(4) 9_666 2_665 ?
O2 Th2 O2 130.3(2) 9_666 7_556 ?
O2 Th2 O7 65.18(11) 9_666 . ?
O2 Th2 O7 65.18(11) 7_556 . ?
O3 Th2 Th2 34.76(14) . 10_556 ?
O3 Th2 Th2 34.76(14) 15_665 10_556 ?
O3 Th2 O4B 112.6(5) . 2_665 ?
O3 Th2 O4B 72.1(3) 15_665 2_665 ?
O3 Th2 O4B 72.1(3) . . ?
O3 Th2 O4B 112.6(5) 15_665 . ?
O3 Th2 O2 140.89(17) 15_665 7_556 ?
O3 Th2 O2 75.1(2) . 7_556 ?
O3 Th2 O2 75.1(2) 15_665 9_666 ?
O3 Th2 O2 140.89(17) . 9_666 ?
O3 Th2 O3 69.4(3) 15_665 . ?
O3 Th2 O5 75.5(2) . . ?
O3 Th2 O5 75.5(2) 15_665 . ?
O3 Th2 O7 127.3(3) . . ?
O3 Th2 O7 127.3(3) 15_665 . ?
O3 Th2 O8 139.79(16) 15_665 . ?
O3 Th2 O8 139.79(16) . . ?
O5 Th2 Th2 70.2(2) . 10_556 ?
O5 Th2 O4B 140.3(2) . . ?
O5 Th2 O4B 140.3(2) . 2_665 ?
O5 Th2 O2 80.34(15) . 9_666 ?
O5 Th2 O2 80.34(15) . 7_556 ?
O5 Th2 O7 65.3(4) . . ?
O7 Th2 Th2 135.5(3) . 10_556 ?
O8 Th2 Th2 160.3(2) . 10_556 ?
O8 Th2 O4B 70.3(4) . 2_665 ?
O8 Th2 O4B 70.3(4) . . ?
O8 Th2 O2 79.04(14) . 9_666 ?
O8 Th2 O2 79.04(14) . 7_556 ?
O8 Th2 O5 129.5(3) . . ?
O8 Th2 O7 64.2(3) . . ?
O4A Th2 Th2 80.1(4) . 10_556 ?
O4A Th2 Th2 80.1(4) 2_665 10_556 ?
O4A Th2 O2 137.8(3) . 9_666 ?
O4A Th2 O2 81.9(4) 2_665 9_666 ?
O4A Th2 O2 81.9(4) . 7_556 ?
O4A Th2 O2 137.8(3) 2_665 7_556 ?
O4A Th2 O3 63.7(3) 2_665 15_665 ?
O4A Th2 O3 96.3(5) 2_665 . ?
O4A Th2 O3 63.7(3) . . ?
O4A Th2 O3 96.3(5) . 15_665 ?
O4A Th2 O5 138.4(3) 2_665 . ?
O4A Th2 O5 138.4(3) . . ?
O4A Th2 O7 136.4(5) . . ?
O4A Th2 O7 136.4(5) 2_665 . ?
O4A Th2 O8 82.7(4) 2_665 . ?
O4A Th2 O8 82.7(4) . . ?
O4A Th2 O4A 58.1(7) 2_665 . ?
C7 O1 Th1 135.2(4) . . ?
Th2 O4B Th1 104.2(5) . . ?
Th2 O4B Th1 104.2(5) 2_665 . ?
Th2 O4B Th2 104.5(6) . 2_665 ?
C7 O2 Th2 135.2(4) . 9_666 ?
C8 N1 H1 127.2 6_576 . ?
C8 N1 H1 127.2 . . ?
C8 N1 C8 105.5(8) . 6_576 ?
Th1 O3 Th2 111.4(2) . 10_556 ?
Th1 O3 Th2 111.4(2) . . ?
Th2 O3 Th2 110.5(3) . 10_556 ?
C9 O5 Th2 135.5(8) . . ?
C2 C1 C6 120.0 . . ?
C2 C1 C7 119.7(4) . . ?
C6 C1 C7 120.2(4) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 120.0 . . ?
C3 C2 H2 120.0 . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C4 C8 119.0(4) . . ?
C5 C4 C3 120.0 . . ?
C5 C4 C8 120.9(4) . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 120.0 . . ?
C6 C5 H5 120.0 . . ?
C1 C6 H6 120.0 . . ?
C5 C6 C1 120.0 . . ?
C5 C6 H6 120.0 . . ?
O1 C7 C1 115.3(6) . . ?
O2 C7 O1 127.3(6) . . ?
O2 C7 C1 117.4(5) . . ?
N1 C8 C4 124.3(6) . . ?
N2 C8 N1 110.7(6) . . ?
N2 C8 C4 125.0(5) . . ?
C8 N2 N2 106.5(3) . 6_576 ?
Th1 O6 H6A 127.8 . . ?
Th1 O6 H6B 127.8 . . ?
H6A O6 H6B 104.5 . . ?
Th2 O7 H7A 127.7 . . ?
Th2 O7 H7B 127.8 . . ?
H7A O7 H7B 104.5 . . ?
O5 C9 O5 128.5(14) . 10_556 ?
O5 C9 H9 115.8 . . ?
O5 C9 H9 115.8 10_556 . ?
C10 O8 Th2 134.0(8) . . ?
O8 C10 O8 131.4(13) . 2_665 ?
O8 C10 C11 111.1(8) . . ?
O8 C10 C11 117.4(8) 2_665 . ?
C16 C11 C10 120.5(6) . . ?
C16 C11 C12 120.0 . . ?
C12 C11 C10 119.5(6) . . ?
C11 C16 H16 120.0 . . ?
C11 C16 C15 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C15 H15 120.0 . . ?
C16 C15 C14 120.0 . . ?
C14 C15 H15 120.0 . . ?
C13 C14 C15 120.0 . . ?
C14 C13 C12 120.0 . . ?
C14 C13 N3 120.9(8) . . ?
C12 C13 N3 119.1(8) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.0 . . ?
C13 C12 H12 120.0 . . ?
C13 N3 H3A 120.0 . . ?
C13 N3 H3B 120.0 . . ?
H3A N3 H3B 120.0 . . ?
Th1 O4A Th2 118.2(3) . . ?
Th1 O4A Th2 118.2(3) . 2_665 ?
Th2 O4A Th2 118.0(5) . 2_665 ?

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 O1 C7 O2 -22.3(12) . . . . ?
Th1 O1 C7 C1 156.5(4) . . . . ?
Th2 O2 C7 O1 23.6(13) 9_666 . . . ?
Th2 O2 C7 C1 -155.1(4) 9_666 . . . ?
Th2 O5 C9 O5 0.000(6) . . . 10_556 ?
Th2 O8 C10 O8 0.002(4) . . . 2_665 ?
Th2 O8 C10 C11 -176.5(5) . . . . ?
N1 C8 N2 N2 -2.7(13) . . . 6_576 ?
C1 C2 C3 C4 0.0 . . . . ?
C2 C1 C6 C5 0.0 . . . . ?
C2 C1 C7 O1 171.7(5) . . . . ?
C2 C1 C7 O2 -9.4(8) . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C2 C3 C4 C8 -176.4(6) . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C3 C4 C8 N1 -14.0(9) . . . . ?
C3 C4 C8 N2 163.7(7) . . . . ?
C4 C5 C6 C1 0.0 . . . . ?
C4 C8 N2 N2 179.4(8) . . . 6_576 ?
C5 C4 C8 N1 169.6(5) . . . . ?
C5 C4 C8 N2 -12.7(10) . . . . ?
C6 C1 C2 C3 0.0 . . . . ?
C6 C1 C7 O1 -12.0(8) . . . . ?
C6 C1 C7 O2 166.9(5) . . . . ?
C7 C1 C2 C3 176.3(5) . . . . ?
C7 C1 C6 C5 -176.2(5) . . . . ?
C8 N1 C8 C4 179.0(9) 6_576 . . . ?
C8 N1 C8 N2 1.1(5) 6_576 . . . ?
C8 C4 C5 C6 176.3(6) . . . . ?
O8 C10 C11 C16 -145.9(10) . . . . ?
O8 C10 C11 C16 37.0(12) 2_665 . . . ?
O8 C10 C11 C12 34.0(11) . . . . ?
O8 C10 C11 C12 -143.1(10) 2_665 . . . ?
C10 C11 C16 C15 179.9(9) . . . . ?
C10 C11 C12 C13 -179.9(8) . . . . ?
C11 C16 C15 C14 0.0 . . . . ?
C16 C11 C12 C13 0.0 . . . . ?
C16 C15 C14 C13 0.0 . . . . ?
C15 C14 C13 C12 0.0 . . . . ?
C15 C14 C13 N3 -179.8(9) . . . . ?
C14 C13 C12 C11 0.0 . . . . ?
C12 C11 C16 C15 0.0 . . . . ?
N3 C13 C12 C11 179.8(9) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.862 0.060 -0.865 4308.4 280.5 '7 C3H7NO'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT417_Th-BCPT-BDC-NH2     
;
PROBLEM: Short Inter D-H..H-D
RESPONSE: There exists hydrogen bonding interactions between those
hydrogen atoms and the guest water molecules. 
;
_vrf_PLAT420_Th-BCPT-BDC-NH2     
;
PROBLEM: D-H Bond Without Acceptor
RESPONSE: There exists hydrogen bonding interactions between those
hydrogen atoms and the guest water molecules. 
;
####################################################################### 
# 
# 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-BCPT-PDC
_database_code_depnum_ccdc_archive 'CCDC 2235278'
loop_
_audit_author_name
_audit_author_address
'Zi-Jian Li'
;Shanghai Institute of Applied Physics, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2023-02-24 deposited with the CCDC.	2023-03-29 downloaded from the CCDC.
;
# end Validation Reply Form
_audit_creation_date             2023-02-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2014/7
loop_
_audit_author_email
''
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C73 H53 N13 O38 Th6, 4[C3H7NO], 4[H2O]'
_chemical_formula_sum            'C85 H89 N17 O46 Th6'
_chemical_formula_weight         3476.97
_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      tetragonal
_space_group_IT_number           132
_space_group_name_H-M_alt        'P 42/m c m'
_space_group_name_Hall           '-P 4c 2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z+1/2'
'y, -x, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z+1/2'
'y, x, -z'
'-y, -x, -z'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z-1/2'
'-y, x, -z-1/2'
'x, -y, z-1/2'
'-x, y, z-1/2'
'-y, -x, z'
'y, x, z'

_cell_length_a                   15.939(2)
_cell_length_b                   15.939(2)
_cell_length_c                   30.910(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7852(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9891
_cell_measurement_temperature    120.00
_cell_measurement_theta_max      22.648
_cell_measurement_theta_min      2.236
_shelx_estimated_absorpt_T_max   0.598
_shelx_estimated_absorpt_T_min   0.394
_exptl_absorpt_coefficient_mu    5.727
_exptl_absorpt_correction_T_max  0.7448
_exptl_absorpt_correction_T_min  0.5069
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1189 before and 0.0783 after correction.
The Ratio of minimum to maximum transmission is 0.6806.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3252
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0769
_diffrn_reflns_av_unetI/netI     0.0311
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            48946
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        22.768
_diffrn_reflns_theta_max         22.768
_diffrn_reflns_theta_min         1.807
_diffrn_ambient_temperature      120.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker D8-Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2122
_reflns_number_total             2859
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'APEX4 v2022.1-1 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         1.763
_refine_diff_density_min         -1.725
_refine_diff_density_rms         0.134
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2859
_refine_ls_number_restraints     416
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0508
_refine_ls_restrained_S_all      4.695
_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)+(0.1100P)²+32.3202P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1528
_refine_ls_wR_factor_ref         0.1718
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 C9-C10
 1.51 with sigma of 0.02
 O8-C9
 1.25 with sigma of 0.02
 C11-C9
 2.47 with sigma of 0.02
 C9-N1
 2.47 with sigma of 0.02
 C1-C7 \\sim C1-C3
 with sigma of 0.02
 C9-C11 \\sim C9-N1 \\sim C9-C12 \\sim C9-C14
 with sigma of 0.01
2. Restrained planarity
 C9, C10, C11, C12, C13, C14, N1, C9
 with sigma of 0.01
 C9, C10, C11, C12, C13, C14, N1
 with sigma of 0.1
3. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. 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 within 2A
All non-hydrogen atoms restrained to be isotropic: with sigma of 0.04 and sigma
for terminal atoms of 0.08
5. Others
 Sof(O1B)=0.5*(1-FVAR(2))
 Sof(O1A)=0.5*FVAR(2)
 Fixed Sof: C10(0.125) C11(0.125) H11(0.125) C12(0.125) H12(0.125) C13(0.125)
 C14(0.125) H14(0.125) N1(0.125) H3B(0.25) H3C(0.25)
 Fixed X: C8(0.6752) C9(0.5)
 Fixed Y: C8(0.963) C9(0.5)
 Fixed Z: C8(0.7204) C9(0.6566)
6.a Riding coordinates:
 O4(H4A,H4B), O3(H3B,H3C)
6.b Aromatic/amide H refined with riding coordinates:
 N3(H3), C3(H3A), C4(H4), C6(H6), C7(H7), C11(H11), C12(H12), C14(H14), C15(H15)
6.c Fitted hexagon refined as free rotating group:
 C2(C3,C4,C5,C6,C7), C10(C11,C12,C13,C14,N1)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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 0.41265(3) 0.58735(3) 0.56408(2) 0.0804(3) Uani 1 2 d S TU P . .
Th1 Th 0.62455(4) 0.62455(4) 0.5000 0.0679(3) Uani 1 4 d S TU P . .
O8 O 0.4476(7) 0.5524(7) 0.6398(4) 0.143(4) Uani 1 2 d DS TU P A .
O1B O 0.5475(17) 0.5475(17) 0.5540(12) 0.081(6) Uani 0.54(5) 2 d S TU P A 2
O7 O 0.5998(6) 0.7395(6) 0.5528(3) 0.100(2) Uani 1 1 d . U . . .
O6 O 0.4792(8) 0.7184(7) 0.5884(3) 0.118(3) Uani 1 1 d . U . . .
O2 O 0.4768(8) 0.6447(9) 0.5000 0.101(3) Uani 1 2 d S TU P A .
N2 N 0.7471(8) 0.9768(9) 0.7322(4) 0.116(4) Uani 1 1 d . U . . .
O4 O 0.3260(10) 0.6740(10) 0.6251(6) 0.195(6) Uani 1 2 d S TU P A .
H4A H 0.3304 0.6696 0.6531 0.292 Uiso 1 2 d R U P . .
H4B H 0.2877 0.7123 0.6213 0.292 Uiso 1 2 d R U P . .
N3 N 0.6181(10) 1.0000 0.7500 0.099(4) Uani 1 2 d S TU P . .
H3 H 0.5629 1.0000 0.7500 0.118 Uiso 1 2 calc R U P . .
C2 C 0.5804(5) 0.8121(6) 0.6178(2) 0.104(4) Uani 1 1 d G U . . .
C3 C 0.6638(5) 0.8375(6) 0.6185(2) 0.104(4) Uani 1 1 d DG U . . .
H3A H 0.7010 0.8200 0.5962 0.125 Uiso 1 1 calc R U . . .
C4 C 0.6928(4) 0.8884(6) 0.6518(3) 0.111(4) Uani 1 1 d G U . . .
H4 H 0.7498 0.9057 0.6523 0.133 Uiso 1 1 calc R U . . .
C5 C 0.6384(6) 0.9139(6) 0.6844(2) 0.095(4) Uani 1 1 d G U . . .
C6 C 0.5550(5) 0.8885(6) 0.6837(2) 0.094(4) Uani 1 1 d G U . . .
H6 H 0.5177 0.9059 0.7059 0.113 Uiso 1 1 calc R U . . .
C7 C 0.5260(4) 0.8376(6) 0.6503(3) 0.103(4) Uani 1 1 d DG U . . .
H7 H 0.4690 0.8202 0.6498 0.124 Uiso 1 1 calc R U . . .
C8 C 0.6752 0.9630 0.7204 0.096(4) Uani 1 1 d . U . . .
C9 C 0.5000 0.5000 0.6566 0.160(9) Uani 1 4 d DS TU P . .
C10 C 0.4945(16) 0.4914(13) 0.6974(4) 0.129(11) Uani 0.125 1 d DG U P A -1
C11 C 0.566(3) 0.497(6) 0.7229(8) 0.114(14) Uani 0.125 1 d DG U P A -1
H11 H 0.6191 0.5069 0.7099 0.137 Uiso 0.125 1 calc R U P A -1
C12 C 0.560(4) 0.487(7) 0.7675(8) 0.103(15) Uani 0.125 1 d DG U P A -1
H12 H 0.6091 0.4910 0.7850 0.123 Uiso 0.125 1 calc R U P A -1
C13 C 0.483(5) 0.473(4) 0.7866(5) 0.111(17) Uani 0.125 1 d G U P A -1
C14 C 0.411(4) 0.467(6) 0.7611(10) 0.125(16) Uani 0.125 1 d DG U P A -1
H14 H 0.3580 0.4572 0.7741 0.150 Uiso 0.125 1 calc R U P A -1
N1 N 0.417(2) 0.477(5) 0.7165(9) 0.135(15) Uani 0.125 1 d DG U P A -1
O3 O 0.7468(10) 0.7468(10) 0.5000 0.127(6) Uani 1 4 d S TU P A .
H3B H 0.7704 0.7704 0.5223 0.190 Uiso 0.5 2 d R U P . .
H3C H 0.7704 0.7704 0.4777 0.190 Uiso 0.5 2 d R U P . .
C1 C 0.5492(11) 0.7510(10) 0.5827(5) 0.112(4) Uani 1 1 d D U . . .
O5 O 0.3111(7) 0.6889(7) 0.5368(7) 0.150(5) Uani 1 2 d S TU P A .
C15 C 0.2904(15) 0.7096(15) 0.5000 0.166(11) Uani 1 4 d S TU P . .
H15 H 0.2482 0.7518 0.5000 0.199 Uiso 1 4 calc R U P A .
O1A O 0.5735(19) 0.5735(19) 0.5704(9) 0.081(5) Uani 0.46(5) 2 d S TU P A 1


_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 Th2 3.9376(15) 2_665 ?
Th2 O8 2.470(11) . ?
Th2 O1B 2.263(15) 2_665 ?
Th2 O1B 2.263(15) . ?
Th2 O6 2.461(10) 15_665 ?
Th2 O6 2.461(10) . ?
Th2 O2 2.409(8) 15_665 ?
Th2 O2 2.409(8) . ?
Th2 O4 2.717(14) . ?
Th2 O5 2.439(16) . ?
Th2 O1A 2.58(3) . ?
Th2 O1A 2.58(3) 2_665 ?
Th1 Th2 3.9599(9) 9_666 ?
Th1 O1B 2.41(2) 10_556 ?
Th1 O1B 2.41(2) . ?
Th1 O7 2.486(8) 10_556 ?
Th1 O7 2.486(8) 7_556 ?
Th1 O7 2.486(8) 16 ?
Th1 O7 2.486(8) . ?
Th1 O2 2.376(13) . ?
Th1 O2 2.376(13) 7_556 ?
Th1 O3 2.75(2) . ?
Th1 O1A 2.46(3) . ?
Th1 O1A 2.46(3) 10_556 ?
O8 C9 1.290(14) . ?
O1B Th2 2.263(15) 2_665 ?
O7 C1 1.240(16) . ?
O6 C1 1.243(17) . ?
O2 Th2 2.409(8) 10_556 ?
N2 N2 1.32(2) 6_576 ?
N2 C8 1.223(13) . ?
O4 H4A 0.8701 . ?
O4 H4B 0.8698 . ?
N3 H3 0.8800 . ?
N3 C8 1.420(11) 6_576 ?
N3 C8 1.420(11) . ?
C2 C3 1.3900 . ?
C2 C7 1.3900 . ?
C2 C1 1.539(14) . ?
C3 H3A 0.9500 . ?
C3 C4 1.3900 . ?
C4 H4 0.9500 . ?
C4 C5 1.3900 . ?
C5 C6 1.3900 . ?
C5 C8 1.481(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.3900 . ?
C7 H7 0.9500 . ?
C9 O8 1.290(14) 2_665 ?
C9 C10 1.270(13) . ?
C10 C11 1.3900 . ?
C10 N1 1.3900 . ?
C11 H11 0.9500 . ?
C11 C12 1.3900 . ?
C12 H12 0.9500 . ?
C12 C13 1.3900 . ?
C13 C14 1.3900 . ?
C14 H14 0.9500 . ?
C14 N1 1.3900 . ?
O3 H3B 0.8703 . ?
O3 H3C 0.8703 . ?
O5 C15 1.23(2) . ?
C15 O5 1.23(2) 10_556 ?
C15 H15 0.9500 . ?
O1A Th2 2.58(3) 2_665 ?

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
O8 Th2 Th2 71.4(4) . 2_665 ?
O8 Th2 O4 64.6(6) . . ?
O8 Th2 O1A 71.6(6) . 2_665 ?
O8 Th2 O1A 71.6(6) . . ?
O1B Th2 Th2 29.5(7) . 2_665 ?
O1B Th2 Th2 29.5(7) 2_665 2_665 ?
O1B Th2 O8 81.5(9) . . ?
O1B Th2 O8 81.5(9) 2_665 . ?
O1B Th2 O1B 56.5(18) 2_665 . ?
O1B Th2 O6 136.7(7) 2_665 . ?
O1B Th2 O6 136.7(7) . 15_665 ?
O1B Th2 O6 82.6(11) 2_665 15_665 ?
O1B Th2 O6 82.6(11) . . ?
O1B Th2 O2 97.4(12) . 15_665 ?
O1B Th2 O2 65.8(7) . . ?
O1B Th2 O2 65.8(7) 2_665 15_665 ?
O1B Th2 O2 97.4(12) 2_665 . ?
O1B Th2 O4 136.2(12) 2_665 . ?
O1B Th2 O4 136.2(12) . . ?
O1B Th2 O5 140.2(6) . . ?
O1B Th2 O5 140.2(6) 2_665 . ?
O6 Th2 Th2 107.2(3) 15_665 2_665 ?
O6 Th2 Th2 107.2(3) . 2_665 ?
O6 Th2 O8 78.7(3) . . ?
O6 Th2 O8 78.7(3) 15_665 . ?
O6 Th2 O6 129.6(5) 15_665 . ?
O6 Th2 O4 64.8(2) 15_665 . ?
O6 Th2 O4 64.8(2) . . ?
O6 Th2 O1A 67.7(8) . . ?
O6 Th2 O1A 67.7(8) 15_665 2_665 ?
O6 Th2 O1A 141.6(6) 15_665 . ?
O6 Th2 O1A 141.6(7) . 2_665 ?
O2 Th2 Th2 88.2(3) . 2_665 ?
O2 Th2 Th2 88.2(3) 15_665 2_665 ?
O2 Th2 O8 140.3(3) . . ?
O2 Th2 O8 140.3(3) 15_665 . ?
O2 Th2 O6 75.3(4) . . ?
O2 Th2 O6 140.8(4) . 15_665 ?
O2 Th2 O6 140.8(4) 15_665 . ?
O2 Th2 O6 75.3(4) 15_665 15_665 ?
O2 Th2 O2 69.3(6) . 15_665 ?
O2 Th2 O4 126.4(5) . . ?
O2 Th2 O4 126.4(5) 15_665 . ?
O2 Th2 O5 75.2(5) 15_665 . ?
O2 Th2 O5 75.2(5) . . ?
O2 Th2 O1A 70.9(6) 15_665 2_665 ?
O2 Th2 O1A 113.8(8) 15_665 . ?
O2 Th2 O1A 113.8(8) . 2_665 ?
O2 Th2 O1A 70.9(6) . . ?
O4 Th2 Th2 136.0(5) . 2_665 ?
O5 Th2 Th2 159.7(5) . 2_665 ?
O5 Th2 O8 128.9(6) . . ?
O5 Th2 O6 80.1(3) . 15_665 ?
O5 Th2 O6 80.1(3) . . ?
O5 Th2 O4 64.2(7) . . ?
O5 Th2 O1A 137.9(6) . . ?
O5 Th2 O1A 137.9(6) . 2_665 ?
O1A Th2 Th2 40.3(7) . 2_665 ?
O1A Th2 Th2 40.3(7) 2_665 2_665 ?
O1A Th2 O4 119.8(8) . . ?
O1A Th2 O4 119.8(8) 2_665 . ?
O1A Th2 O1A 79.9(14) . 2_665 ?
O1B Th1 Th2 30.9(3) 10_556 9_666 ?
O1B Th1 Th2 80.5(10) . 9_666 ?
O1B Th1 O1B 88(2) . 10_556 ?
O1B Th1 O7 138.6(4) . 7_556 ?
O1B Th1 O7 80.8(9) . . ?
O1B Th1 O7 138.6(4) . 10_556 ?
O1B Th1 O7 80.8(9) 10_556 10_556 ?
O1B Th1 O7 80.8(9) . 16 ?
O1B Th1 O7 80.8(9) 10_556 7_556 ?
O1B Th1 O7 138.6(4) 10_556 . ?
O1B Th1 O7 138.6(4) 10_556 16 ?
O1B Th1 O3 136.1(11) . . ?
O1B Th1 O3 136.1(11) 10_556 . ?
O7 Th1 Th2 69.3(2) 7_556 9_666 ?
O7 Th1 Th2 159.0(2) . 9_666 ?
O7 Th1 Th2 107.7(2) 16 9_666 ?
O7 Th1 Th2 106.1(2) 10_556 9_666 ?
O7 Th1 O7 82.1(5) . 10_556 ?
O7 Th1 O7 131.7(5) . 7_556 ?
O7 Th1 O7 78.6(5) . 16 ?
O7 Th1 O7 78.6(5) 7_556 10_556 ?
O7 Th1 O7 131.7(5) 16 10_556 ?
O7 Th1 O7 82.1(5) 16 7_556 ?
O7 Th1 O3 65.9(2) . . ?
O7 Th1 O3 65.8(2) 10_556 . ?
O7 Th1 O3 65.8(2) 7_556 . ?
O7 Th1 O3 65.8(2) 16 . ?
O2 Th1 Th2 88.1(3) . 9_666 ?
O2 Th1 Th2 34.43(17) 7_556 9_666 ?
O2 Th1 O1B 64.1(6) 7_556 10_556 ?
O2 Th1 O1B 64.1(6) . . ?
O2 Th1 O1B 64.1(6) . 10_556 ?
O2 Th1 O1B 64.1(6) 7_556 . ?
O2 Th1 O7 75.1(4) . . ?
O2 Th1 O7 138.8(2) . 7_556 ?
O2 Th1 O7 75.1(4) 7_556 16 ?
O2 Th1 O7 138.8(2) 7_556 10_556 ?
O2 Th1 O7 138.8(2) . 16 ?
O2 Th1 O7 75.1(4) . 10_556 ?
O2 Th1 O7 138.8(2) 7_556 . ?
O2 Th1 O7 75.1(4) 7_556 7_556 ?
O2 Th1 O2 105.5(7) . 7_556 ?
O2 Th1 O3 127.2(4) 7_556 . ?
O2 Th1 O3 127.2(4) . . ?
O2 Th1 O1A 73.6(6) 7_556 10_556 ?
O2 Th1 O1A 73.6(6) . 10_556 ?
O2 Th1 O1A 73.6(6) 7_556 . ?
O2 Th1 O1A 73.6(6) . . ?
O3 Th1 Th2 135.149(12) . 9_666 ?
O1A Th1 Th2 96.4(9) . 9_666 ?
O1A Th1 Th2 39.3(6) 10_556 9_666 ?
O1A Th1 O7 67.1(8) 10_556 7_556 ?
O1A Th1 O7 67.1(8) . 16 ?
O1A Th1 O7 67.1(8) 10_556 10_556 ?
O1A Th1 O7 140.5(2) . 10_556 ?
O1A Th1 O7 140.5(2) . 7_556 ?
O1A Th1 O7 140.5(2) 10_556 16 ?
O1A Th1 O7 67.1(8) . . ?
O1A Th1 O7 140.5(2) 10_556 . ?
O1A Th1 O3 117.9(10) . . ?
O1A Th1 O3 117.9(10) 10_556 . ?
O1A Th1 O1A 124(2) 10_556 . ?
C9 O8 Th2 132.4(8) . . ?
Th2 O1B Th2 120.9(14) 2_665 . ?
Th2 O1B Th1 115.9(6) 2_665 . ?
Th2 O1B Th1 115.9(6) . . ?
C1 O7 Th1 134.5(10) . . ?
C1 O6 Th2 134.3(9) . . ?
Th2 O2 Th2 110.6(6) 10_556 . ?
Th1 O2 Th2 111.7(4) . . ?
Th1 O2 Th2 111.7(4) . 10_556 ?
C8 N2 N2 110.4(5) . 6_576 ?
Th2 O4 H4A 127.4 . . ?
Th2 O4 H4B 128.1 . . ?
H4A O4 H4B 104.5 . . ?
C8 N3 H3 129.9 . . ?
C8 N3 H3 129.9 6_576 . ?
C8 N3 C8 100.3(10) 6_576 . ?
C3 C2 C7 120.0 . . ?
C3 C2 C1 120.3(6) . . ?
C7 C2 C1 119.5(6) . . ?
C2 C3 H3A 120.0 . . ?
C4 C3 C2 120.0 . . ?
C4 C3 H3A 120.0 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 C8 116.8(5) . . ?
C6 C5 C4 120.0 . . ?
C6 C5 C8 123.1(5) . . ?
C5 C6 H6 120.0 . . ?
C5 C6 C7 120.0 . . ?
C7 C6 H6 120.0 . . ?
C2 C7 H7 120.0 . . ?
C6 C7 C2 120.0 . . ?
C6 C7 H7 120.0 . . ?
N2 C8 N3 109.4(7) . . ?
N2 C8 C5 133.8(6) . . ?
N3 C8 C5 116.7(6) . . ?
O8 C9 O8 132.4(11) . 2_665 ?
C10 C9 O8 115.2(13) . . ?
C10 C9 O8 112.0(13) . 2_665 ?
C9 C10 C11 120.0(4) . . ?
C9 C10 N1 120.0(4) . . ?
C11 C10 N1 120.0 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.0 . . ?
C13 C12 H12 120.0 . . ?
C12 C13 C14 120.0 . . ?
C13 C14 H14 120.0 . . ?
N1 C14 C13 120.0 . . ?
N1 C14 H14 120.0 . . ?
C14 N1 C10 120.0 . . ?
Th1 O3 H3B 127.8 . . ?
Th1 O3 H3C 127.8 . . ?
H3B O3 H3C 104.5 . . ?
O7 C1 O6 128.9(13) . . ?
O7 C1 C2 114.1(12) . . ?
O6 C1 C2 117.0(10) . . ?
C15 O5 Th2 133(2) . . ?
O5 C15 O5 135(4) 10_556 . ?
O5 C15 H15 112.4 10_556 . ?
O5 C15 H15 112.4 . . ?
Th2 O1A Th2 99.4(15) 2_665 . ?
Th1 O1A Th2 103.5(9) . . ?
Th1 O1A Th2 103.5(9) . 2_665 ?

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 O8 C9 O8 0.000(6) . . . 2_665 ?
Th2 O8 C9 C10 -172.1(10) . . . . ?
Th2 O6 C1 O7 24(3) . . . . ?
Th2 O6 C1 C2 -154.2(9) . . . . ?
Th2 O5 C15 O5 0.00(2) . . . 10_556 ?
Th1 O7 C1 O6 -23(3) . . . . ?
Th1 O7 C1 C2 155.3(9) . . . . ?
O8 C9 C10 C11 -130(4) . . . . ?
O8 C9 C10 C11 56(4) 2_665 . . . ?
O8 C9 C10 N1 -124(4) 2_665 . . . ?
O8 C9 C10 N1 50(4) . . . . ?
N2 N2 C8 N3 -1.7(19) 6_576 . . . ?
N2 N2 C8 C5 -177.8(11) 6_576 . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C3 C2 C7 C6 0.0 . . . . ?
C3 C2 C1 O7 -11.4(18) . . . . ?
C3 C2 C1 O6 166.7(12) . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C3 C4 C5 C8 175.8(8) . . . . ?
C4 C5 C6 C7 0.0 . . . . ?
C4 C5 C8 N2 -13.6(12) . . . . ?
C4 C5 C8 N3 170.5(4) . . . . ?
C5 C6 C7 C2 0.0 . . . . ?
C6 C5 C8 N2 162.1(10) . . . . ?
C6 C5 C8 N3 -13.8(8) . . . . ?
C7 C2 C3 C4 0.0 . . . . ?
C7 C2 C1 O7 172.7(11) . . . . ?
C7 C2 C1 O6 -9(2) . . . . ?
C8 N3 C8 N2 0.7(7) 6_576 . . . ?
C8 N3 C8 C5 177.5(4) 6_576 . . . ?
C8 C5 C6 C7 -175.6(9) . . . . ?
C9 C10 C11 C12 180.00(10) . . . . ?
C9 C10 N1 C14 180.00(10) . . . . ?
C10 C11 C12 C13 0.0 . . . . ?
C11 C10 N1 C14 0.0 . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
C12 C13 C14 N1 0.0 . . . . ?
C13 C14 N1 C10 0.0 . . . . ?
N1 C10 C11 C12 0.0 . . . . ?
C1 C2 C3 C4 -175.9(11) . . . . ?
C1 C2 C7 C6 176.0(11) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.659 -0.187 -0.609 4195.9 393.9 '8 C3H7NO,8 H2O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT417_Th-BCPT-PDC         
;
PROBLEM: Short Inter D-H..H-D
RESPONSE: There exists hydrogen bonding interactions between those
hydrogen atoms and the guest water molecules. 
;
_vrf_PLAT420_Th-BCPT-PDC         
;
PROBLEM: D-H Bond Without Acceptor
RESPONSE: There exists hydrogen bonding interactions between those
hydrogen atoms and the guest water molecules. 
;
# start Validation Reply Form
_vrf_THETM01_Th-BCPT-PDC         
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: A full set of data was collected, however, the very high
 angle data was dominated by noise and was omitted. This arbitrary
 theta limit is inappropriate for highly disordered structures. It would 
rule out all macromolecular structures. A limit on data / parameter
 ratio's that properly takes into account the number of restraints /
 constraints and the redundancy of the measurements would be 
more appropriate. Unfortunately, the CHECKCIF routine does not 
do this. Short contacts between disordered fragments are to be
 expected.
;
####################################################################### 
# 
# 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-BCPT-BDC
_database_code_depnum_ccdc_archive 'CCDC 2235275'
loop_
_audit_author_name
_audit_author_address
'Zi-Jian Li'
;Shanghai Institute of Applied Physics, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2023-02-24 deposited with the CCDC.	2023-03-29 downloaded from the CCDC.
;
# end Validation Reply Form
_audit_creation_date             2023-02-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2014/7
loop_
_audit_author_email
''
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C37 H21 N6 O19 Th3, 3[C3H7NO]'
_chemical_formula_sum            'C46 H48 N9 O22 Th3'
_chemical_formula_weight         1775.05
_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      tetragonal
_space_group_IT_number           132
_space_group_name_H-M_alt        'P 42/m c m'
_space_group_name_Hall           '-P 4c 2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z+1/2'
'y, -x, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z+1/2'
'y, x, -z'
'-y, -x, -z'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z-1/2'
'-y, x, -z-1/2'
'x, -y, z-1/2'
'-x, y, z-1/2'
'-y, -x, z'
'y, x, z'

_cell_length_a                   15.9061(17)
_cell_length_b                   15.9061(17)
_cell_length_c                   30.979(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7837.7(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9953
_cell_measurement_temperature    120.00
_cell_measurement_theta_max      27.334
_cell_measurement_theta_min      2.238
_shelx_estimated_absorpt_T_max   0.598
_shelx_estimated_absorpt_T_min   0.393
_exptl_absorpt_coefficient_mu    5.739
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6097
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1623 before and 0.0833 after correction.
The Ratio of minimum to maximum transmission is 0.8177.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3332
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1252
_diffrn_reflns_av_unetI/netI     0.0573
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            65928
_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         27.540
_diffrn_reflns_theta_min         1.811
_diffrn_ambient_temperature      120.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8-Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2596
_reflns_number_total             4838
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'APEX4 v2022.1-1 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.047
_refine_diff_density_min         -2.445
_refine_diff_density_rms         0.149
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         4838
_refine_ls_number_restraints     609
_refine_ls_R_factor_all          0.1050
_refine_ls_R_factor_gt           0.0610
_refine_ls_restrained_S_all      3.698
_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)+(0.1073P)²+23.6036P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1817
_refine_ls_wR_factor_ref         0.2106
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 C9-C10
 1.51 with sigma of 0.02
 O8-C9
 1.25 with sigma of 0.02
 C11-C9
 2.47 with sigma of 0.02
 C9-C15
 2.47 with sigma of 0.02
 C2-C1
 1.51 with sigma of 0.02
 C1-C7 \\sim C1-C3
 with sigma of 0.02
 C9-C11 \\sim C9-C15 \\sim C9-C12 \\sim C9-C14
 with sigma of 0.01
2. Restrained planarity
 C9, C10, C11, C12, C13, C14, C15, C9
 with sigma of 0.01
 C9, C10, C11, C12, C13, C14, C15
 with sigma of 0.1
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 within 2A
All non-hydrogen atoms restrained to be isotropic: with sigma of 0.04 and sigma
for terminal atoms of 0.08
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(O1B)=0.5*(1-FVAR(2))
 Sof(O1A)=0.5*FVAR(2)
 Fixed Sof: C10(0.125) C11(0.125) H11(0.125) C12(0.125) H12(0.125) C13(0.125)
 C14(0.125) H14(0.125) C15(0.125) H15(0.125) H3A(0.25) H3B(0.25)
 Fixed X: C8(0.6752) C9(0.5)
 Fixed Y: C8(0.963) C9(0.5)
 Fixed Z: C8(0.7204) C9(0.6566)
6.a Riding coordinates:
 O4(H4A,H4B), O3(H3A,H3B)
6.b Aromatic/amide H refined with riding coordinates:
 N1(H1), C3(H3), C4(H4), C6(H6), C7(H7), C11(H11), C12(H12), C14(H14),
 C15(H15), C16(H16)
6.c Fitted hexagon refined as free rotating group:
 C2(C3,C4,C5,C6,C7), C10(C11,C12,C13,C14,C15)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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 0.41204(3) 0.58796(3) 0.56465(2) 0.0800(3) Uani 1 2 d S TU P A .
Th1 Th 0.62558(4) 0.62558(4) 0.5000 0.0725(3) Uani 1 4 d S TU P . .
O8 O 0.4504(5) 0.5496(5) 0.6390(3) 0.109(4) Uani 1 2 d DS TU P A .
O1B O 0.5435(16) 0.5435(16) 0.5522(8) 0.073(5) Uani 0.43(4) 2 d S TU P A 2
O7 O 0.6002(6) 0.7403(6) 0.5521(3) 0.101(3) Uani 1 1 d . U . . .
O6 O 0.4817(7) 0.7200(6) 0.5878(3) 0.106(3) Uani 1 1 d . U . . .
O2 O 0.4777(9) 0.6463(8) 0.5000 0.099(3) Uani 1 2 d S TU P A .
N2 N 0.7487(8) 0.9766(9) 0.7322(3) 0.116(4) Uani 1 1 d . U . . .
O4 O 0.3261(8) 0.6739(8) 0.6245(5) 0.154(5) Uani 1 2 d S TU P A .
H4A H 0.3301 0.6699 0.6524 0.230 Uiso 1 2 d R U P . .
H4B H 0.2879 0.7121 0.6203 0.230 Uiso 1 2 d R U P . .
N1 N 0.6190(10) 1.0000 0.7500 0.097(4) Uani 1 2 d S TU P . .
H1 H 0.5636 1.0000 0.7500 0.117 Uiso 1 2 calc R U P . .
C2 C 0.5806(5) 0.8127(6) 0.6173(2) 0.101(4) Uani 1 1 d DG U . . .
C3 C 0.6642(5) 0.8381(6) 0.6183(2) 0.103(4) Uani 1 1 d DG U . . .
H3 H 0.7016 0.8207 0.5962 0.123 Uiso 1 1 calc R U . . .
C4 C 0.6930(4) 0.8890(6) 0.6517(3) 0.109(4) Uani 1 1 d G U . . .
H4 H 0.7501 0.9063 0.6523 0.131 Uiso 1 1 calc R U . . .
C5 C 0.6382(6) 0.9145(5) 0.6841(2) 0.093(3) Uani 1 1 d G U . . .
C6 C 0.5546(5) 0.8891(6) 0.6831(2) 0.099(4) Uani 1 1 d G U . . .
H6 H 0.5171 0.9065 0.7053 0.119 Uiso 1 1 calc R U . . .
C7 C 0.5258(4) 0.8382(6) 0.6498(3) 0.114(4) Uani 1 1 d DG U . . .
H7 H 0.4686 0.8209 0.6491 0.137 Uiso 1 1 calc R U . . .
C8 C 0.6752 0.9630 0.7204 0.097(3) Uani 1 1 d . U . . .
C9 C 0.5000 0.5000 0.6566 0.105(6) Uani 1 4 d DS TU P . .
C10 C 0.4944(13) 0.5016(16) 0.6986(4) 0.084(8) Uani 0.125 1 d DG U P A -1
C11 C 0.566(2) 0.490(4) 0.7237(6) 0.077(11) Uani 0.125 1 d DG U P A -1
H11 H 0.6188 0.4811 0.7103 0.092 Uiso 0.125 1 calc R U P A -1
C12 C 0.560(3) 0.492(5) 0.7685(6) 0.074(12) Uani 0.125 1 d DG U P A -1
H12 H 0.6086 0.4839 0.7857 0.088 Uiso 0.125 1 calc R U P A -1
C13 C 0.482(4) 0.505(5) 0.7881(4) 0.073(12) Uani 0.125 1 d G U P A -1
C14 C 0.411(3) 0.516(5) 0.7629(7) 0.082(12) Uani 0.125 1 d DG U P A -1
H14 H 0.3578 0.5254 0.7763 0.099 Uiso 0.125 1 calc R U P A -1
C15 C 0.4169(19) 0.515(4) 0.7182(7) 0.086(11) Uani 0.125 1 d DG U P A -1
H15 H 0.3680 0.5226 0.7010 0.103 Uiso 0.125 1 calc R U P A -1
O3 O 0.7449(10) 0.7449(10) 0.5000 0.133(6) Uani 1 4 d S TU P A .
H3A H 0.7686 0.7686 0.5222 0.199 Uiso 0.5 2 d R U P . .
H3B H 0.7686 0.7686 0.4778 0.199 Uiso 0.5 2 d R U P . .
C1 C 0.5502(9) 0.7509(9) 0.5832(4) 0.103(4) Uani 1 1 d D U . . .
O5 O 0.3088(7) 0.6912(7) 0.5356(5) 0.135(5) Uani 1 2 d S TU P A .
C16 C 0.2861(19) 0.7139(19) 0.5000 0.166(11) Uani 1 4 d S TU P . .
H16 H 0.2439 0.7561 0.5000 0.200 Uiso 1 4 calc R U P A .
O1A O 0.5700(14) 0.5700(14) 0.5680(8) 0.085(5) Uani 0.57(4) 2 d S TU P A 1


_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 Th2 3.9574(15) 2_665 ?
Th2 O8 2.458(10) . ?
Th2 O1B 2.241(15) . ?
Th2 O1B 2.241(15) 2_665 ?
Th2 O6 2.480(10) 15_665 ?
Th2 O6 2.480(10) . ?
Th2 O2 2.442(8) . ?
Th2 O2 2.442(8) 15_665 ?
Th2 O4 2.678(15) . ?
Th2 O5 2.490(15) . ?
Th2 O1A 2.53(2) . ?
Th2 O1A 2.53(2) 2_665 ?
Th1 O1B 2.45(3) 10_556 ?
Th1 O1B 2.45(3) . ?
Th1 O7 2.470(8) 16 ?
Th1 O7 2.470(8) 7_556 ?
Th1 O7 2.470(8) 10_556 ?
Th1 O7 2.470(8) . ?
Th1 O2 2.375(14) . ?
Th1 O2 2.375(14) 7_556 ?
Th1 O3 2.68(2) . ?
Th1 O1A 2.45(2) . ?
Th1 O1A 2.45(2) 10_556 ?
O8 C9 1.243(12) . ?
O1B Th2 2.241(15) 2_665 ?
O7 C1 1.261(15) . ?
O6 C1 1.203(15) . ?
O2 Th2 2.442(8) 10_556 ?
N2 N2 1.33(2) 6_576 ?
N2 C8 1.245(12) . ?
O4 H4A 0.8699 . ?
O4 H4B 0.8700 . ?
N1 H1 0.8800 . ?
N1 C8 1.411(10) . ?
N1 C8 1.411(10) 6_576 ?
C2 C3 1.3900 . ?
C2 C7 1.3900 . ?
C2 C1 1.523(12) . ?
C3 H3 0.9500 . ?
C3 C4 1.3900 . ?
C4 H4 0.9500 . ?
C4 C5 1.3900 . ?
C5 C6 1.3900 . ?
C5 C8 1.485(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.3900 . ?
C7 H7 0.9500 . ?
C9 O8 1.243(12) 2_665 ?
C9 C10 1.302(12) . ?
C10 C11 1.3900 . ?
C10 C15 1.3900 . ?
C11 H11 0.9500 . ?
C11 C12 1.3900 . ?
C12 H12 0.9500 . ?
C12 C13 1.3900 . ?
C13 C14 1.3900 . ?
C14 H14 0.9500 . ?
C14 C15 1.3900 . ?
C15 H15 0.9500 . ?
O3 H3A 0.8702 . ?
O3 H3B 0.8702 . ?
O5 C16 1.22(2) . ?
C16 O5 1.22(2) 10_556 ?
C16 H16 0.9500 . ?
O1A Th2 2.53(2) 2_665 ?

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
O8 Th2 Th2 69.5(3) . 2_665 ?
O8 Th2 O6 80.1(2) . . ?
O8 Th2 O6 80.1(2) . 15_665 ?
O8 Th2 O4 66.7(5) . . ?
O8 Th2 O5 131.7(5) . . ?
O8 Th2 O1A 71.8(6) . 2_665 ?
O8 Th2 O1A 71.8(6) . . ?
O1B Th2 Th2 28.0(7) 2_665 2_665 ?
O1B Th2 Th2 28.0(7) . 2_665 ?
O1B Th2 O8 81.5(6) 2_665 . ?
O1B Th2 O8 81.5(6) . . ?
O1B Th2 O1B 51.8(17) . 2_665 ?
O1B Th2 O6 84.3(9) 2_665 15_665 ?
O1B Th2 O6 134.4(8) 2_665 . ?
O1B Th2 O6 84.3(9) . . ?
O1B Th2 O6 134.4(8) . 15_665 ?
O1B Th2 O2 94.5(9) . 15_665 ?
O1B Th2 O2 65.1(6) 2_665 15_665 ?
O1B Th2 O2 65.1(6) . . ?
O1B Th2 O2 94.5(9) 2_665 . ?
O1B Th2 O4 139.1(9) 2_665 . ?
O1B Th2 O4 139.1(9) . . ?
O1B Th2 O5 139.6(6) 2_665 . ?
O1B Th2 O5 139.6(6) . . ?
O6 Th2 Th2 106.4(2) 15_665 2_665 ?
O6 Th2 Th2 106.4(2) . 2_665 ?
O6 Th2 O6 132.3(4) 15_665 . ?
O6 Th2 O4 66.1(2) 15_665 . ?
O6 Th2 O4 66.1(2) . . ?
O6 Th2 O5 80.8(3) . . ?
O6 Th2 O5 80.8(3) 15_665 . ?
O6 Th2 O1A 68.9(7) . . ?
O6 Th2 O1A 141.1(5) 15_665 . ?
O6 Th2 O1A 141.1(5) . 2_665 ?
O6 Th2 O1A 68.9(7) 15_665 2_665 ?
O2 Th2 Th2 88.1(3) 15_665 2_665 ?
O2 Th2 Th2 88.1(3) . 2_665 ?
O2 Th2 O8 139.1(3) 15_665 . ?
O2 Th2 O8 139.1(3) . . ?
O2 Th2 O6 74.0(4) . . ?
O2 Th2 O6 74.0(4) 15_665 15_665 ?
O2 Th2 O6 140.3(4) . 15_665 ?
O2 Th2 O6 140.3(4) 15_665 . ?
O2 Th2 O2 69.7(6) . 15_665 ?
O2 Th2 O4 126.3(4) . . ?
O2 Th2 O4 126.3(4) 15_665 . ?
O2 Th2 O5 74.6(4) . . ?
O2 Th2 O5 74.6(4) 15_665 . ?
O2 Th2 O1A 111.3(7) . 2_665 ?
O2 Th2 O1A 111.3(7) 15_665 . ?
O2 Th2 O1A 69.6(5) 15_665 2_665 ?
O2 Th2 O1A 69.6(5) . . ?
O4 Th2 Th2 136.2(4) . 2_665 ?
O5 Th2 Th2 158.8(4) . 2_665 ?
O5 Th2 O4 65.0(5) . . ?
O5 Th2 O1A 138.1(5) . . ?
O5 Th2 O1A 138.1(5) . 2_665 ?
O1A Th2 Th2 38.6(6) 2_665 2_665 ?
O1A Th2 Th2 38.6(6) . 2_665 ?
O1A Th2 O4 122.4(7) . . ?
O1A Th2 O4 122.4(7) 2_665 . ?
O1A Th2 O1A 76.9(11) 2_665 . ?
O1B Th1 Th2 30.27(15) . . ?
O1B Th1 Th2 78.4(7) 10_556 . ?
O1B Th1 O1B 82.4(17) 10_556 . ?
O1B Th1 O7 137.4(4) . 10_556 ?
O1B Th1 O7 137.4(4) 10_556 16 ?
O1B Th1 O7 82.8(7) 10_556 10_556 ?
O1B Th1 O7 82.8(7) . . ?
O1B Th1 O7 82.8(7) 10_556 7_556 ?
O1B Th1 O7 137.4(4) 10_556 . ?
O1B Th1 O7 82.8(7) . 16 ?
O1B Th1 O7 137.4(4) . 7_556 ?
O1B Th1 O3 138.8(8) 10_556 . ?
O1B Th1 O3 138.8(8) . . ?
O7 Th1 Th2 69.1(2) . . ?
O7 Th1 Th2 106.1(2) 16 . ?
O7 Th1 Th2 107.4(2) 10_556 . ?
O7 Th1 Th2 158.9(2) 7_556 . ?
O7 Th1 O7 81.6(5) 16 7_556 ?
O7 Th1 O7 132.0(5) 16 10_556 ?
O7 Th1 O7 79.3(4) 7_556 10_556 ?
O7 Th1 O7 79.3(4) 16 . ?
O7 Th1 O7 132.0(5) 7_556 . ?
O7 Th1 O7 81.6(5) 10_556 . ?
O7 Th1 O3 66.0(2) 7_556 . ?
O7 Th1 O3 66.0(2) 16 . ?
O7 Th1 O3 66.0(2) . . ?
O7 Th1 O3 66.0(2) 10_556 . ?
O2 Th1 Th2 34.66(15) . . ?
O2 Th1 Th2 88.3(3) 7_556 . ?
O2 Th1 O1B 63.1(4) . . ?
O2 Th1 O1B 63.1(4) 7_556 10_556 ?
O2 Th1 O1B 63.1(4) 7_556 . ?
O2 Th1 O1B 63.1(4) . 10_556 ?
O2 Th1 O7 139.0(2) . 7_556 ?
O2 Th1 O7 74.6(3) 7_556 7_556 ?
O2 Th1 O7 74.6(3) . 10_556 ?
O2 Th1 O7 139.0(2) 7_556 10_556 ?
O2 Th1 O7 139.0(2) . 16 ?
O2 Th1 O7 74.6(3) 7_556 16 ?
O2 Th1 O7 139.0(2) 7_556 . ?
O2 Th1 O7 74.6(3) . . ?
O2 Th1 O2 106.0(7) 7_556 . ?
O2 Th1 O3 127.0(3) 7_556 . ?
O2 Th1 O3 127.0(3) . . ?
O2 Th1 O1A 72.1(4) . 10_556 ?
O2 Th1 O1A 72.1(4) . . ?
O2 Th1 O1A 72.1(4) 7_556 . ?
O2 Th1 O1A 72.1(4) 7_556 10_556 ?
O3 Th1 Th2 135.097(12) . . ?
O1A Th1 Th2 94.0(7) 10_556 . ?
O1A Th1 Th2 37.5(5) . . ?
O1A Th1 O7 140.3(2) . 10_556 ?
O1A Th1 O7 140.3(2) 10_556 16 ?
O1A Th1 O7 140.3(2) 10_556 . ?
O1A Th1 O7 140.3(2) . 7_556 ?
O1A Th1 O7 69.2(6) . 16 ?
O1A Th1 O7 69.2(6) 10_556 10_556 ?
O1A Th1 O7 69.2(6) . . ?
O1A Th1 O7 69.2(6) 10_556 7_556 ?
O1A Th1 O3 120.7(8) 10_556 . ?
O1A Th1 O3 120.7(8) . . ?
O1A Th1 O1A 118.6(16) 10_556 . ?
C9 O8 Th2 136.7(7) . . ?
Th2 O1B Th2 124.0(14) 2_665 . ?
Th2 O1B Th1 116.2(5) 2_665 . ?
Th2 O1B Th1 116.2(5) . . ?
C1 O7 Th1 134.5(9) . . ?
C1 O6 Th2 135.7(8) . . ?
Th2 O2 Th2 110.2(6) . 10_556 ?
Th1 O2 Th2 111.8(3) . . ?
Th1 O2 Th2 111.8(3) . 10_556 ?
C8 N2 N2 109.9(5) . 6_576 ?
Th2 O4 H4A 127.9 . . ?
Th2 O4 H4B 127.6 . . ?
H4A O4 H4B 104.5 . . ?
C8 N1 H1 129.4 . . ?
C8 N1 H1 129.4 6_576 . ?
C8 N1 C8 101.3(10) 6_576 . ?
C3 C2 C7 120.0 . . ?
C3 C2 C1 120.4(6) . . ?
C7 C2 C1 119.4(6) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 C6 120.0 . . ?
C4 C5 C8 116.7(5) . . ?
C6 C5 C8 123.1(5) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 C5 120.0 . . ?
C7 C6 H6 120.0 . . ?
C2 C7 H7 120.0 . . ?
C6 C7 C2 120.0 . . ?
C6 C7 H7 120.0 . . ?
N2 C8 N1 109.4(7) . . ?
N2 C8 C5 133.3(6) . . ?
N1 C8 C5 117.3(6) . . ?
O8 C9 O8 127.7(9) . 2_665 ?
O8 C9 C10 112.6(9) . . ?
O8 C9 C10 119.7(9) 2_665 . ?
C9 C10 C11 120.0(4) . . ?
C9 C10 C15 120.0(4) . . ?
C11 C10 C15 120.0 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.0 . . ?
C13 C12 H12 120.0 . . ?
C12 C13 C14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 120.0 . . ?
C15 C14 H14 120.0 . . ?
C10 C15 H15 120.0 . . ?
C14 C15 C10 120.0 . . ?
C14 C15 H15 120.0 . . ?
Th1 O3 H3A 127.7 . . ?
Th1 O3 H3B 127.7 . . ?
H3A O3 H3B 104.5 . . ?
O7 C1 C2 114.6(11) . . ?
O6 C1 O7 127.4(11) . . ?
O6 C1 C2 118.0(10) . . ?
C16 O5 Th2 136(2) . . ?
O5 C16 O5 130(4) . 10_556 ?
O5 C16 H16 114.9 . . ?
O5 C16 H16 114.9 10_556 . ?
Th2 O1A Th2 102.9(11) 2_665 . ?
Th1 O1A Th2 106.4(7) . 2_665 ?
Th1 O1A Th2 106.4(7) . . ?

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 O8 C9 O8 0.000(6) . . . 2_665 ?
Th2 O8 C9 C10 -177.8(13) . . . . ?
Th2 O6 C1 O7 29(3) . . . . ?
Th2 O6 C1 C2 -153.9(8) . . . . ?
Th2 O5 C16 O5 0.00(2) . . . 10_556 ?
Th1 O7 C1 O6 -28(3) . . . . ?
Th1 O7 C1 C2 154.9(8) . . . . ?
O8 C9 C10 C11 -145(2) . . . . ?
O8 C9 C10 C11 37(2) 2_665 . . . ?
O8 C9 C10 C15 -143(2) 2_665 . . . ?
O8 C9 C10 C15 35(2) . . . . ?
N2 N2 C8 N1 -2.0(18) 6_576 . . . ?
N2 N2 C8 C5 -178.7(11) 6_576 . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C3 C2 C7 C6 0.0 . . . . ?
C3 C2 C1 O7 -14.5(17) . . . . ?
C3 C2 C1 O6 167.8(12) . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C3 C4 C5 C8 175.3(8) . . . . ?
C4 C5 C6 C7 0.0 . . . . ?
C4 C5 C8 N2 -12.7(12) . . . . ?
C4 C5 C8 N1 170.7(4) . . . . ?
C5 C6 C7 C2 0.0 . . . . ?
C6 C5 C8 N2 162.4(10) . . . . ?
C6 C5 C8 N1 -14.2(7) . . . . ?
C7 C2 C3 C4 0.0 . . . . ?
C7 C2 C1 O7 170.9(10) . . . . ?
C7 C2 C1 O6 -6.8(18) . . . . ?
C8 N1 C8 N2 0.8(7) 6_576 . . . ?
C8 N1 C8 C5 178.1(4) 6_576 . . . ?
C8 C5 C6 C7 -175.0(8) . . . . ?
C9 C10 C11 C12 180.00(10) . . . . ?
C9 C10 C15 C14 180.00(10) . . . . ?
C10 C11 C12 C13 0.0 . . . . ?
C11 C10 C15 C14 0.0 . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
C12 C13 C14 C15 0.0 . . . . ?
C13 C14 C15 C10 0.0 . . . . ?
C15 C10 C11 C12 0.0 . . . . ?
C1 C2 C3 C4 -174.6(11) . . . . ?
C1 C2 C7 C6 174.7(11) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 478 electrons were 
found in a volume of 4235Å³ in 1 void per unit cell. 
This is consistent with the presence of 
3[C3H7NO] per Asymmetric Unit 
which account for 480 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.708 -0.919 -0.105 4235.2 477.8 '12 C3H7NO'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT417_Th-BCPT-BDC         
;
PROBLEM: Short Inter D-H..H-D
RESPONSE: There exists hydrogen bonding interactions between those
hydrogen atoms and the guest water molecules. 
;
_vrf_PLAT420_Th-BCPT-BDC         
;
PROBLEM: D-H Bond Without Acceptor
RESPONSE: There exists hydrogen bonding interactions between those
hydrogen atoms and the guest water molecules. 
;
