# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_mg2-27-7_2_auto
_database_code_depnum_ccdc_archive 'CCDC 2378389'
loop_
_audit_author_name
_audit_author_address
'Zi-Ming Ye'
;Northwestern University
United States of America
;
_audit_update_record             
;
2024-08-16 deposited with the CCDC.	2025-01-24 downloaded from the CCDC.
;
_audit_creation_date             2024-07-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        NU-2500
_chemical_formula_moiety         'C27 H9 O18 Th2'
_chemical_formula_sum            'C27 H9 O18 Th2'
_chemical_formula_weight         1085.42
_chemical_melting_point          ?
_chemical_oxdiff_formula         ThCOH
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Th Th -4.1491 12.3296 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      cubic
_space_group_IT_number           227
_space_group_name_H-M_alt        'F d -3 m'
_space_group_name_Hall           '-F 4vw 2vw 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+3/4, -y+1/4, z+1/2'
'-x+1/4, y+1/2, -z+3/4'
'x+1/2, -y+3/4, -z+1/4'
'z, x, y'
'z+1/2, -x+3/4, -y+1/4'
'-z+3/4, -x+1/4, y+1/2'
'-z+1/4, x+1/2, -y+3/4'
'y, z, x'
'-y+1/4, z+1/2, -x+3/4'
'y+1/2, -z+3/4, -x+1/4'
'-y+3/4, -z+1/4, x+1/2'
'y+3/4, x+1/4, -z+1/2'
'-y, -x, -z'
'y+1/4, -x+1/2, z+3/4'
'-y+1/2, x+3/4, z+1/4'
'x+3/4, z+1/4, -y+1/2'
'-x+1/2, z+3/4, y+1/4'
'-x, -z, -y'
'x+1/4, -z+1/2, y+3/4'
'z+3/4, y+1/4, -x+1/2'
'z+1/4, -y+1/2, x+3/4'
'-z+1/2, y+3/4, x+1/4'
'-z, -y, -x'
'x, y+1/2, z+1/2'
'-x+3/4, -y+3/4, z+1'
'-x+1/4, y+1, -z+5/4'
'x+1/2, -y+5/4, -z+3/4'
'z, x+1/2, y+1/2'
'z+1/2, -x+5/4, -y+3/4'
'-z+3/4, -x+3/4, y+1'
'-z+1/4, x+1, -y+5/4'
'y, z+1/2, x+1/2'
'-y+1/4, z+1, -x+5/4'
'y+1/2, -z+5/4, -x+3/4'
'-y+3/4, -z+3/4, x+1'
'y+3/4, x+3/4, -z+1'
'-y, -x+1/2, -z+1/2'
'y+1/4, -x+1, z+5/4'
'-y+1/2, x+5/4, z+3/4'
'x+3/4, z+3/4, -y+1'
'-x+1/2, z+5/4, y+3/4'
'-x, -z+1/2, -y+1/2'
'x+1/4, -z+1, y+5/4'
'z+3/4, y+3/4, -x+1'
'z+1/4, -y+1, x+5/4'
'-z+1/2, y+5/4, x+3/4'
'-z, -y+1/2, -x+1/2'
'x+1/2, y, z+1/2'
'-x+5/4, -y+1/4, z+1'
'-x+3/4, y+1/2, -z+5/4'
'x+1, -y+3/4, -z+3/4'
'z+1/2, x, y+1/2'
'z+1, -x+3/4, -y+3/4'
'-z+5/4, -x+1/4, y+1'
'-z+3/4, x+1/2, -y+5/4'
'y+1/2, z, x+1/2'
'-y+3/4, z+1/2, -x+5/4'
'y+1, -z+3/4, -x+3/4'
'-y+5/4, -z+1/4, x+1'
'y+5/4, x+1/4, -z+1'
'-y+1/2, -x, -z+1/2'
'y+3/4, -x+1/2, z+5/4'
'-y+1, x+3/4, z+3/4'
'x+5/4, z+1/4, -y+1'
'-x+1, z+3/4, y+3/4'
'-x+1/2, -z, -y+1/2'
'x+3/4, -z+1/2, y+5/4'
'z+5/4, y+1/4, -x+1'
'z+3/4, -y+1/2, x+5/4'
'-z+1, y+3/4, x+3/4'
'-z+1/2, -y, -x+1/2'
'x+1/2, y+1/2, z'
'-x+5/4, -y+3/4, z+1/2'
'-x+3/4, y+1, -z+3/4'
'x+1, -y+5/4, -z+1/4'
'z+1/2, x+1/2, y'
'z+1, -x+5/4, -y+1/4'
'-z+5/4, -x+3/4, y+1/2'
'-z+3/4, x+1, -y+3/4'
'y+1/2, z+1/2, x'
'-y+3/4, z+1, -x+3/4'
'y+1, -z+5/4, -x+1/4'
'-y+5/4, -z+3/4, x+1/2'
'y+5/4, x+3/4, -z+1/2'
'-y+1/2, -x+1/2, -z'
'y+3/4, -x+1, z+3/4'
'-y+1, x+5/4, z+1/4'
'x+5/4, z+3/4, -y+1/2'
'-x+1, z+5/4, y+1/4'
'-x+1/2, -z+1/2, -y'
'x+3/4, -z+1, y+3/4'
'z+5/4, y+3/4, -x+1/2'
'z+3/4, -y+1, x+3/4'
'-z+1, y+5/4, x+1/4'
'-z+1/2, -y+1/2, -x'
'-x, -y, -z'
'x-3/4, y-1/4, -z-1/2'
'x-1/4, -y-1/2, z-3/4'
'-x-1/2, y-3/4, z-1/4'
'-z, -x, -y'
'-z-1/2, x-3/4, y-1/4'
'z-3/4, x-1/4, -y-1/2'
'z-1/4, -x-1/2, y-3/4'
'-y, -z, -x'
'y-1/4, -z-1/2, x-3/4'
'-y-1/2, z-3/4, x-1/4'
'y-3/4, z-1/4, -x-1/2'
'-y-3/4, -x-1/4, z-1/2'
'y, x, z'
'-y-1/4, x-1/2, -z-3/4'
'y-1/2, -x-3/4, -z-1/4'
'-x-3/4, -z-1/4, y-1/2'
'x-1/2, -z-3/4, -y-1/4'
'x, z, y'
'-x-1/4, z-1/2, -y-3/4'
'-z-3/4, -y-1/4, x-1/2'
'-z-1/4, y-1/2, -x-3/4'
'z-1/2, -y-3/4, -x-1/4'
'z, y, x'
'-x, -y+1/2, -z+1/2'
'x-3/4, y+1/4, -z'
'x-1/4, -y, z-1/4'
'-x-1/2, y-1/4, z+1/4'
'-z, -x+1/2, -y+1/2'
'-z-1/2, x-1/4, y+1/4'
'z-3/4, x+1/4, -y'
'z-1/4, -x, y-1/4'
'-y, -z+1/2, -x+1/2'
'y-1/4, -z, x-1/4'
'-y-1/2, z-1/4, x+1/4'
'y-3/4, z+1/4, -x'
'-y-3/4, -x+1/4, z'
'y, x+1/2, z+1/2'
'-y-1/4, x, -z-1/4'
'y-1/2, -x-1/4, -z+1/4'
'-x-3/4, -z+1/4, y'
'x-1/2, -z-1/4, -y+1/4'
'x, z+1/2, y+1/2'
'-x-1/4, z, -y-1/4'
'-z-3/4, -y+1/4, x'
'-z-1/4, y, -x-1/4'
'z-1/2, -y-1/4, -x+1/4'
'z, y+1/2, x+1/2'
'-x+1/2, -y, -z+1/2'
'x-1/4, y-1/4, -z'
'x+1/4, -y-1/2, z-1/4'
'-x, y-3/4, z+1/4'
'-z+1/2, -x, -y+1/2'
'-z, x-3/4, y+1/4'
'z-1/4, x-1/4, -y'
'z+1/4, -x-1/2, y-1/4'
'-y+1/2, -z, -x+1/2'
'y+1/4, -z-1/2, x-1/4'
'-y, z-3/4, x+1/4'
'y-1/4, z-1/4, -x'
'-y-1/4, -x-1/4, z'
'y+1/2, x, z+1/2'
'-y+1/4, x-1/2, -z-1/4'
'y, -x-3/4, -z+1/4'
'-x-1/4, -z-1/4, y'
'x, -z-3/4, -y+1/4'
'x+1/2, z, y+1/2'
'-x+1/4, z-1/2, -y-1/4'
'-z-1/4, -y-1/4, x'
'-z+1/4, y-1/2, -x-1/4'
'z, -y-3/4, -x+1/4'
'z+1/2, y, x+1/2'
'-x+1/2, -y+1/2, -z'
'x-1/4, y+1/4, -z-1/2'
'x+1/4, -y, z-3/4'
'-x, y-1/4, z-1/4'
'-z+1/2, -x+1/2, -y'
'-z, x-1/4, y-1/4'
'z-1/4, x+1/4, -y-1/2'
'z+1/4, -x, y-3/4'
'-y+1/2, -z+1/2, -x'
'y+1/4, -z, x-3/4'
'-y, z-1/4, x-1/4'
'y-1/4, z+1/4, -x-1/2'
'-y-1/4, -x+1/4, z-1/2'
'y+1/2, x+1/2, z'
'-y+1/4, x, -z-3/4'
'y, -x-1/4, -z-1/4'
'-x-1/4, -z+1/4, y-1/2'
'x, -z-1/4, -y-1/4'
'x+1/2, z+1/2, y'
'-x+1/4, z, -y-3/4'
'-z-1/4, -y+1/4, x-1/2'
'-z+1/4, y, -x-3/4'
'z, -y-1/4, -x-1/4'
'z+1/2, y+1/2, x'

_cell_length_a                   13.66820(8)
_cell_length_b                   13.66820(8)
_cell_length_c                   13.66820(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2553.49(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15574
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.1620
_cell_measurement_theta_min      5.5670
_shelx_estimated_absorpt_T_max   0.501
_shelx_estimated_absorpt_T_min   0.053
_exptl_absorpt_coefficient_mu    38.207
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69043
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.101a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.823
_exptl_crystal_density_meas      2.823
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1980
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.185
_exptl_crystal_size_mid          0.101
_exptl_crystal_size_min          0.021
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_av_unetI/netI     0.0054
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_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       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            23360
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.538
_diffrn_reflns_theta_min         5.606
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 8
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -120.00 -33.00   0.50    0.12    --  -47.48 -53.00  86.00  174
  2  ω     34.00 120.00   0.50    0.12    --   47.48  53.00-128.00  172
  3  ω     34.00 120.00   0.50    0.12    --   47.48  53.00-128.00  172
  4  ω    -56.00 -30.00   0.50    0.49    -- -103.00  53.00-128.00   52
  5  ω   -174.00 -89.00   0.50    0.49    -- -103.00 -53.00  86.00  170
  6  ω   -174.00 -89.00   0.50    0.49    -- -103.00 -53.00  86.00  170
  7  ω     90.00 176.00   0.50    0.49    --  103.75  53.00-128.00  172
  8  ω     31.00  66.00   0.50    0.49    --  103.75 -53.00  86.00   70
  9  ω    -42.00 -14.00   0.50    0.12    --    6.00 127.00  -3.39   56
 10  ω    -18.00  27.00   0.50    0.12    --   14.00  98.00 106.03   90
 11  ω     -1.00  28.00   0.50    0.12    --   30.00  97.00 139.83   58
 12  ω      8.00  34.00   0.50    0.12    --   38.00  93.00 -77.12   52
 13  ω     13.00  42.00   0.50    0.12    --   42.00  91.00  51.58   58
 14  ω     13.00  42.00   0.50    0.12    --   42.00  91.00 142.41   58
 15  ω   -120.00 -25.00   0.50    0.12    --  -47.48 -77.00-150.00  190
 16  ω    -56.00  25.00   0.50    0.12    --  -47.48  53.00-128.00  162
 17  ω   -120.00 -25.00   0.50    0.12    --  -47.48 -77.00  90.00  190
 18  ω   -120.00 -25.00   0.50    0.12    --  -47.48 -77.00-150.00  190
 19  ω   -121.00 -35.00   0.50    0.12    --  -47.48 -37.00 -90.00  172
 20  ω   -120.00 -32.00   0.50    0.12    --  -47.48 -57.00  30.00  176
 21  ω    -24.00  61.00   0.50    0.12    --   47.48 -53.00  86.00  170
 22  ω    -24.00  61.00   0.50    0.12    --   47.48 -53.00  86.00  170
 23  ω     19.00  93.00   0.50    0.12    --   47.48-125.00 -90.00  148
 24  ω     33.00 126.00   0.50    0.12    --   54.00  74.00 174.92  186
 25  ω     33.00 126.00   0.50    0.12    --   54.00  74.00 174.92  186
 26  ω     37.00 131.00   0.50    0.12    --   58.00  74.00  -0.45  188
 27  ω     36.00 131.00   0.50    0.12    --   58.00  75.00-151.91  190
 28  ω     37.00 131.00   0.50    0.12    --   58.00  74.00  -0.45  188
 29  ω     40.00  66.00   0.50    0.12    --   62.00  76.00  72.88   52
 30  ω    109.00 135.00   0.50    0.12    --   62.00  76.00  72.88   52
 31  ω     41.00  67.00   0.50    0.12    --   62.00  73.00 -81.19   52
 32  ω    -77.00 -48.00   0.50    0.12    --  -66.00 -65.00  20.73   58
 33  ω   -135.00-106.00   0.50    0.12    --  -66.00 -65.00  20.73   58
 34  ω    -72.00 -46.00   0.50    0.12    --  -66.00 -69.00-124.98   52
 35  ω    -76.00 -49.00   0.50    0.12    --  -66.00 -61.00  -4.70   54
 36  ω     46.00  76.00   0.50    0.12    --   66.00  76.00-130.05   60
 37  ω     45.00  71.00   0.50    0.12    --   66.00  77.00 118.83   52
 38  ω     44.00  70.00   0.50    0.12    --   66.00  76.00  96.46   52
 39  ω    101.00 126.00   0.50    0.12    --   66.00  77.00 118.83   50
 40  ω     44.00  72.00   0.50    0.12    --   66.00  77.00 -60.94   56
 41  ω    -83.00 -53.00   0.50    0.12    --  -70.00 -63.00-150.72   60
 42  ω    -78.00 -53.00   0.50    0.12    --  -70.00 -63.00  12.68   50
 43  ω    -90.00 -54.00   0.50    0.12    --  -70.00 -60.00 123.06   72
 44  ω    -75.00 -49.00   0.50    0.12    --  -70.00 -75.00 131.48   52
 45  ω    -74.00 -49.00   0.50    0.12    --  -70.00 -73.00 -40.85   50
 46  ω    -78.00 -53.00   0.50    0.12    --  -70.00 -61.00 -41.81   50
 47  ω    -77.00 -52.00   0.50    0.12    --  -70.00 -65.00 -25.20   50
 48  ω    -79.00 -53.00   0.50    0.12    --  -70.00 -65.00 -65.01   52
 49  ω   -122.00 -96.00   0.50    0.12    --  -70.00 -73.00 -40.85   52
 50  ω    -83.00 -57.00   0.50    0.12    --  -74.00 -64.00-178.33   52
 51  ω    -79.00 -53.00   0.50    0.12    --  -74.00 -74.00  90.33   52
 52  ω    -78.00 -52.00   0.50    0.12    --  -74.00 -74.00  13.38   52
 53  ω    -83.00 -57.00   0.50    0.49    --  -78.00 -73.00-178.49   52
 54  ω    -88.00 -62.00   0.50    0.49    --  -78.00 -60.00-164.77   52
 55  ω   -102.00 -60.00   0.50    0.49    --  -78.00 -64.00  56.23   84
 56  ω    -88.00 -62.00   0.50    0.49    --  -78.00 -62.00 114.49   52
 57  ω    -87.00 -61.00   0.50    0.49    --  -78.00 -61.00 147.21   52
 58  ω   -148.00-123.00   0.50    0.49    --  -78.00 -60.00-164.77   50
 59  ω    -99.00 -72.00   0.50    0.49    --  -78.00 -59.00-108.11   54
 60  ω    -87.00 -61.00   0.50    0.49    --  -78.00 -63.00 -97.99   52
 61  ω    -91.00 -65.00   0.50    0.49    --  -82.00 -62.00 -29.57   52
 62  ω    -87.00 -62.00   0.50    0.49    --  -82.00 -70.00 118.62   50
 63  ω    -93.00 -66.00   0.50    0.49    --  -82.00 -60.00  -6.71   54
 64  ω    -93.00 -65.00   0.50    0.49    --  -82.00 -62.00 -60.94   56
 65  ω   -102.00 -65.00   0.50    0.49    --  -86.00 -72.00  42.26   74
 66  ω    -93.00 -66.00   0.50    0.49    --  -86.00 -71.00  84.41   54
 67  ω    -96.00 -69.00   0.50    0.49    --  -90.00 -73.00 -61.97   54
 68  ω   -102.00 -73.00   0.50    0.49    --  -90.00 -63.00 153.27   58
 69  ω   -151.00-126.00   0.50    0.49    --  -90.00 -63.00 153.27   50
 70  ω   -104.00 -76.00   0.50    0.49    --  -90.00 -60.00 -90.20   56
 71  ω    -96.00 -70.00   0.50    0.49    --  -90.00 -71.00  31.40   52
 72  ω    -96.00 -69.00   0.50    0.49    --  -90.00 -74.00   6.81   54
 73  ω   -111.00 -68.00   0.50    0.49    --  -90.00 -75.00 113.73   86
 74  ω   -105.00 -78.00   0.50    0.49    --  -90.00 -56.00 -43.36   54
 75  ω   -166.00 -78.00   0.50    0.49    --  -94.00 -60.00  51.41  176
 76  ω   -114.00 -73.00   0.50    0.49    --  -94.00 -72.00-118.37   82
 77  ω   -162.00-125.00   0.50    0.49    --  -94.00 -72.00-118.37   74
 78  ω    -98.00 -72.00   0.50    0.49    --  -94.00 -75.00 -94.93   52
 79  ω   -163.00-119.00   0.50    0.49    --  -94.00 -74.00 124.97   88
 80  ω    -98.00 -72.00   0.50    0.49    --  -94.00 -74.00 124.97   52
 81  ω   -105.00 -76.00   0.50    0.49    --  -98.00 -76.00 -20.04   58
 82  ω   -169.00-143.00   0.50    0.49    --  -98.00 -76.00 -20.04   52
 83  ω   -125.00 -77.00   0.50    0.49    --  -98.00 -76.00  36.03   96
 84  ω   -170.00 -75.00   0.50    0.49    --  -98.00 -77.00   1.98  190
 85  ω   -109.00 -80.00   0.50    0.49    --  -98.00 -64.00-166.48   58
 86  ω   -130.00 -76.00   0.50    0.49    --  -98.00 -77.00-126.33  108
 87  ω   -166.00-134.00   0.50    0.49    --  -98.00 -77.00-126.33   64
 88  ω   -128.00 -79.00   0.50    0.49    -- -103.00 -79.00  28.71   98
 89  ω   -173.00-100.00   0.50    0.49    -- -103.00 -77.00 -30.00  146
 90  ω   -173.00-108.00   0.50    0.49    -- -103.00 -80.00 -87.10  130
 91  ω   -111.00 -85.00   0.50    0.49    -- -103.00 -66.00 -80.66   52
 92  ω   -111.00 -84.00   0.50    0.49    -- -103.00 -69.00 -35.13   54
 93  ω   -153.00 -84.00   0.50    0.49    -- -103.00 -68.00-172.15  138
 94  ω   -153.00 -84.00   0.50    0.49    -- -103.00 -68.00 -65.97  138
 95  ω   -146.00 -86.00   0.50    0.49    -- -103.00 -63.00 145.01  120
 96  ω   -170.00 -86.00   0.50    0.49    -- -103.00 -61.00-154.32  168
 97  ω   -112.00 -33.00   0.50    0.49    -- -103.00 125.00-150.00  158
 98  ω   -166.00 -82.00   0.50    0.49    -- -103.00 -77.00  90.00  168
 99  ω   -126.00 -92.00   0.50    0.49    -- -103.00 145.00 -86.02   68
100  ω   -104.00 -79.00   0.50    0.49    -- -103.00 -80.00 -87.10   50
101  ω     72.00 105.00   0.50    0.49    --  103.75 -94.00  90.00   66
102  ω     34.00  92.00   0.50    0.49    --  103.75-125.00-120.00  116
103  ω     42.00 106.00   0.50    0.49    --  103.75 -94.00 150.00  128
104  ω     64.00  94.00   0.50    0.49    --  103.75 -94.00-180.00   60
105  ω     83.00 171.00   0.50    0.49    --  103.75  77.00  90.00  176
106  ω     87.00 150.00   0.50    0.49    --  103.75  61.00 -30.00  126
107  ω     32.00 106.00   0.50    0.49    --  103.75 -94.00 -60.00  148
108  ω     48.00  98.00   0.50    0.49    --  103.75 -77.00   0.00  100
109  ω     56.00 112.00   0.50    0.49    --  103.75-125.00 120.00  112
110  ω     83.00 109.00   0.50    0.49    --  103.75  77.00 150.00   52
111  ω     32.00  57.00   0.50    0.49    --  103.75 -94.00-180.00   50
112  ω     41.00  88.00   0.50    0.49    --  103.75 -94.00-120.00   94
113  ω     93.00 131.00   0.50    0.49    --  103.75  61.00 120.00   76
114  ω    133.00 160.00   0.50    0.49    --  103.75  61.00 -60.00   54
115  ω     88.00 130.00   0.50    0.49    --  103.75  61.00 -60.00   84
116  ω     32.00  74.00   0.50    0.49    --  103.75 -61.00  30.00   84
117  ω     56.00 100.00   0.50    0.49    --  103.75 -94.00   0.00   88
118  ω     44.00  87.00   0.50    0.49    --  103.75 -77.00-120.00   86
119  ω     31.00  75.00   0.50    0.49    --  103.75 -61.00 -60.00   88
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  duoCu
_diffrn_measurement_method       'ω and φ scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0902614000
_diffrn_orient_matrix_UB_12      0.0025010000
_diffrn_orient_matrix_UB_13      0.0674913000
_diffrn_orient_matrix_UB_21      -0.0225234000
_diffrn_orient_matrix_UB_22      -0.1072862000
_diffrn_orient_matrix_UB_23      -0.0261297000
_diffrn_orient_matrix_UB_31      0.0637346000
_diffrn_orient_matrix_UB_32      -0.0343846000
_diffrn_orient_matrix_UB_33      0.0863592000
_diffrn_radiation_monochromator  'Quazar optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                152
_reflns_number_total             155
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.34A (Bruker, 2017)'
_computing_data_collection       'APEX2 V2017.3 (Bruker, 2017)'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.965
_refine_diff_density_min         -0.562
_refine_diff_density_rms         0.171
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.175
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     17
_refine_ls_number_reflns         155
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0394
_refine_ls_restrained_S_all      1.221
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0611P)²+56.5051P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0965
_refine_ls_wR_factor_ref         0.0971
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 O2-C2
 1.2 with sigma of 0.02
 O1-C2
 1.2 with sigma of 0.02
 O2-C2 \\sim C2-O1
 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
Uanis(C2) = Uanis(C1)
Uanis(O1) = Uanis(O2)
3. Others
 Sof(O1)=0.375*(1-FVAR(2))
 Sof(O2)=0.375*FVAR(2)
 Fixed Sof: C1(0.375) H1(0.1875) C2(0.1875)
4.a Aromatic/amide H refined with riding coordinates:
 C1(H1)
;
_atom_sites_solution_hydrogens   geom
_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 0.625000 0.625000 0.625000 0.0458(5) Uani 1 24 d S T P . .
O1 O 0.5057(18) 0.5057(18) 0.637(2) 0.176(19) Uani 0.42(3) 2 d S T P A 2
O2 O 0.418(2) 0.418(2) 0.553(3) 0.176(19) Uani 0.33(3) 2 d DS T P . 1
C1 C 0.3217(12) 0.500000 0.6783(12) 0.114(7) Uani 0.75 2 d S T P . .
H1 H 0.370841 0.500000 0.629159 0.136 Uiso 0.375 2 calc R U P B 2
C2 C 0.405(2) 0.500000 0.595(2) 0.114(7) Uani 0.375 2 d DS T P . 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 O1 2.31(4) . ?
Th1 O1 2.31(4) 50_564 ?
Th1 O1 2.31(4) 83_456 ?
Th1 O1 2.31(4) 5 ?
Th1 O1 2.31(4) 55_564 ?
Th1 O1 2.31(4) 9 ?
Th1 O1 2.31(4) 32_645 ?
Th1 O1 2.31(4) 27_645 ?
Th1 O1 2.31(4) 34_645 ?
Th1 O1 2.31(4) 60_564 ?
Th1 O1 2.31(4) 76_456 ?
Th1 O1 2.31(4) 78_456 ?
O2 C2 1.274(18) 105_666 ?
O2 C2 1.274(18) . ?
C1 C1 1.39(2) 150_665 ?
C1 C1 1.39(2) 156_556 ?
C1 H1 0.9500 . ?
C1 C2 1.61(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Th1 O1 119.83(6) . 34_645 ?
O1 Th1 O1 90.30(11) 5 55_564 ?
O1 Th1 O1 119.83(7) 50_564 9 ?
O1 Th1 O1 53.2(13) . 83_456 ?
O1 Th1 O1 119.83(6) 50_564 32_645 ?
O1 Th1 O1 119.83(7) . 55_564 ?
O1 Th1 O1 66.7(12) 78_456 83_456 ?
O1 Th1 O1 66.7(12) . 5 ?
O1 Th1 O1 90.30(12) 9 83_456 ?
O1 Th1 O1 53.2(13) 32_645 83_456 ?
O1 Th1 O1 66.7(12) 50_564 55_564 ?
O1 Th1 O1 171.7(16) 55_564 32_645 ?
O1 Th1 O1 53.2(13) 9 76_456 ?
O1 Th1 O1 90.30(11) 34_645 83_456 ?
O1 Th1 O1 90.30(12) 78_456 55_564 ?
O1 Th1 O1 53.2(13) 9 55_564 ?
O1 Th1 O1 66.7(12) 60_564 55_564 ?
O1 Th1 O1 66.7(12) . 9 ?
O1 Th1 O1 171.7(16) 60_564 83_456 ?
O1 Th1 O1 119.83(7) 50_564 5 ?
O1 Th1 O1 119.83(6) 34_645 76_456 ?
O1 Th1 O1 66.7(12) 78_456 76_456 ?
O1 Th1 O1 53.2(13) 50_564 78_456 ?
O1 Th1 O1 119.83(6) 60_564 32_645 ?
O1 Th1 O1 90.30(12) . 76_456 ?
O1 Th1 O1 90.30(11) 50_564 76_456 ?
O1 Th1 O1 119.83(7) 60_564 76_456 ?
O1 Th1 O1 119.83(6) 32_645 76_456 ?
O1 Th1 O1 119.83(7) 5 83_456 ?
O1 Th1 O1 119.83(7) 5 76_456 ?
O1 Th1 O1 119.83(6) 55_564 83_456 ?
O1 Th1 O1 53.2(13) 55_564 76_456 ?
O1 Th1 O1 66.7(12) 76_456 83_456 ?
O1 Th1 O1 119.83(6) 50_564 83_456 ?
O1 Th1 O1 90.30(11) 78_456 32_645 ?
O1 Th1 O1 119.83(7) 34_645 5 ?
O1 Th1 O1 171.7(16) 78_456 5 ?
O1 Th1 O1 53.2(13) . 32_645 ?
O1 Th1 O1 171.7(16) 34_645 9 ?
O1 Th1 O1 66.7(12) 34_645 32_645 ?
O1 Th1 O1 53.2(13) 34_645 78_456 ?
O1 Th1 O1 119.83(6) 27_645 83_456 ?
O1 Th1 O1 119.83(7) 9 32_645 ?
O1 Th1 O1 119.83(6) 34_645 55_564 ?
O1 Th1 O1 90.30(11) 5 32_645 ?
O1 Th1 O1 119.83(6) 78_456 9 ?
O1 Th1 O1 66.7(12) 9 5 ?
O1 Th1 O1 119.83(6) . 78_456 ?
C2 O2 Th1 127(2) . 97_666 ?
C2 O2 Th1 127(2) 105_666 97_666 ?
C2 O2 C2 92(3) 105_666 . ?
C1 C1 C1 120.003(5) 156_556 150_665 ?
C1 C1 H1 120.0 150_665 . ?
C1 C1 H1 120.0 156_556 . ?
C1 C1 C2 119.999(3) 156_556 . ?
C1 C1 C2 119.999(4) 150_665 . ?
O2 C2 O2 130(7) . 101_666 ?
O2 C2 C1 115(3) 101_666 . ?
O2 C2 C1 115(3) . . ?

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 O2 C2 O2 -70(4) 97_666 . . 101_666 ?
Th1 O2 C2 C1 110(4) 97_666 . . . ?
C1 C1 C2 O2 158.9(12) 156_556 . . 101_666 ?
C1 C1 C2 O2 158.9(12) 150_665 . . . ?
C1 C1 C2 O2 -21.1(12) 150_665 . . 101_666 ?
C1 C1 C2 O2 -21.1(12) 156_556 . . . ?
C2 O2 C2 O2 72(3) 105_666 . . 101_666 ?
C2 O2 C2 C1 -108(3) 105_666 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.325
_oxdiff_exptl_absorpt_empirical_full_min 0.814
