# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2008

data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        "Prof Dermot O'Hare"
_publ_contact_author_email       DERMOT.OHARE@CHEM.OX.AC.UK

_publ_section_title              
;
Synthesis, structure, and characterization of a new
thorium-organic framework material, Th3F7[(C10H14)(CH2CO2)2]3(NO3)
;
loop_
_publ_author_name
"Dermot O'Hare"
'Kang Min Ok.'

# Attachment 'ohare.cif'

data_Th3F5[(C10H14)(CH2CO2)2]3(NO3)
_database_code_depnum_ccdc_archive 'CCDC 695985'
#----------------------------------------------------------------------------#
# CHEMICAL INFORMATION #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
Thorium-1,3-adamantanediacetate oxyfluoride mononitrate
;
_chemical_formula_sum            'C42 H54 F5 N O15 Th3'
_chemical_formula_weight         1603.98

#----------------------------------------------------------------------------#
# UNIT CELL INFORMATION #
#----------------------------------------------------------------------------#

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z, x+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
'-z, -x, -y'
'-z-1/2, x-1/2, y'
'z-1/2, x, -y-1/2'
'z, -x-1/2, y-1/2'
'-y, -z, -x'
'y, -z-1/2, x-1/2'
'-y-1/2, z-1/2, x'
'y-1/2, z, -x-1/2'

_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'P a-3'
_cell_length_a                   21.247(3)
_cell_length_b                   21.247(3)
_cell_length_c                   21.247(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9592(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    150.0(2)

#----------------------------------------------------------------------------#
# CRYSTAL INFORMATION #
#----------------------------------------------------------------------------#

_exptl_crystal_density_diffrn    2.221
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5984
_exptl_crystal_description       Octahedron
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_exptl_special_details           
;
?
;

#----------------------------------------------------------------------------#
# ABSORPTION CORRECTION #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    9.365
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Denzo/Scalepack (Otwinowski & Minor, 1996)
;
_exptl_absorpt_correction_T_min  0.46
_exptl_absorpt_correction_T_max  0.48

#----------------------------------------------------------------------------#
# DATA COLLECTION #
#----------------------------------------------------------------------------#

_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_ambient_temperature      150.0(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_reflns_av_R_equivalents  0.0996
_diffrn_reflns_av_unetI/netI     0.1373
_diffrn_reflns_number            6978
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         5.17
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_reflns_number_total             3655
_reflns_number_gt                2013
_reflns_threshold_expression     >3\(I)

#----------------------------------------------------------------------------#
# COMPUTER PROGRAMS USED #
#----------------------------------------------------------------------------#

_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'

#----------------------------------------------------------------------------#
# REFINEMENT INFORMATION #
#----------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0277P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_coef       0.00011(3)
_refine_ls_number_reflns         3655
_refine_ls_number_parameters     203
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1249
_refine_ls_R_factor_gt           0.0478
_refine_ls_wR_factor_ref         0.111
_refine_ls_wR_factor_gt          0.0894
_refine_ls_goodness_of_fit_ref   0.952
_refine_ls_restrained_S_all      0.956
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.717
_refine_diff_density_min         -1.22
_refine_diff_density_rms         0.223

#----------------------------------------------------------------------------#
# ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS #
#----------------------------------------------------------------------------#

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 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Th Th -7.24 8.8979 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Th1 Th 0.955063(18) 0.093393(18) 0.087131(18) 0.02240(16) Uani 1 1 d . . .
F1 F 1.0623(5) 0.0623(5) 0.0623(5) 0.037(6) Uani 0.77(3) 3 d SP . .
F2 F 0.9760(3) -0.0177(3) 0.1026(4) 0.0260(16) Uani 0.727(11) 1 d P . .
F3 F 0.9133(3) 0.1805(3) 0.1648(4) 0.0260(16) Uani 0.746(11) 1 d P . .
O1 O 0.8694(3) 0.0543(3) 0.1516(3) 0.0282(18) Uani 1 1 d . . .
O2 O 0.8728(3) 0.1559(3) 0.0429(4) 0.0331(19) Uani 1 1 d . . .
O3 O 1.0044(4) 0.0917(3) 0.1907(3) 0.0345(19) Uani 1 1 d . . .
O4 O 1.0139(4) 0.1898(3) 0.0741(3) 0.035(2) Uani 1 1 d . . .
O5 O 0.8186(5) 0.2688(5) 0.1481(5) 0.088(4) Uani 1 1 d . . .
C1 C 0.7231(4) 0.0532(5) 0.1714(4) 0.022(2) Uani 1 1 d . . .
C2 C 1.0348(6) 0.2955(5) 0.1621(5) 0.038(3) Uani 1 1 d . . .
H2A H 0.9906 0.3031 0.1536 0.045 Uiso 1 1 calc R . .
H2B H 1.0406 0.2505 0.167 0.045 Uiso 1 1 calc R . .
C3 C 1.0740(5) 0.3184(5) 0.1061(5) 0.032(3) Uani 1 1 d . . .
C4 C 1.1418(6) 0.3032(6) 0.1208(5) 0.042(3) Uani 1 1 d . . .
H4A H 1.1681 0.317 0.0862 0.05 Uiso 1 1 calc R . .
H4B H 1.1465 0.258 0.1249 0.05 Uiso 1 1 calc R . .
C5 C 1.1637(6) 0.3348(6) 0.1813(6) 0.047(3) Uani 1 1 d . . .
H5 H 1.2079 0.3243 0.1892 0.057 Uiso 1 1 calc R . .
C6 C 1.1220(5) 0.3105(5) 0.2369(5) 0.033(3) Uani 1 1 d . . .
H6A H 1.1258 0.2652 0.2407 0.039 Uiso 1 1 calc R . .
H6B H 1.1356 0.3294 0.2761 0.039 Uiso 1 1 calc R . .
C7 C 0.7166(6) 0.0474(6) 0.1003(6) 0.048(3) Uani 1 1 d . . .
H7A H 0.708 0.004 0.0892 0.057 Uiso 1 1 calc R . .
H7B H 0.7557 0.0598 0.0803 0.057 Uiso 1 1 calc R . .
C8 C 1.0904(7) 0.4240(5) 0.1617(6) 0.048(4) Uani 1 1 d . . .
H8 H 1.0871 0.4698 0.1575 0.057 Uiso 1 1 calc R . .
C9 C 1.1565(6) 0.4051(6) 0.1757(6) 0.041(3) Uani 1 1 d . . .
H9A H 1.1698 0.4247 0.2147 0.05 Uiso 1 1 calc R . .
H9B H 1.1838 0.4203 0.1424 0.05 Uiso 1 1 calc R . .
C10 C 1.0669(7) 0.3910(6) 0.1014(6) 0.048(4) Uani 1 1 d . . .
H10A H 1.0906 0.4062 0.0655 0.058 Uiso 1 1 calc R . .
H10B H 1.0229 0.4014 0.0947 0.058 Uiso 1 1 calc R . .
C11 C 0.7766(5) 0.0100(5) 0.1975(5) 0.026(3) Uani 1 1 d . . .
H11A H 0.7889 0.0253 0.2387 0.031 Uiso 1 1 calc R . .
H11B H 0.7601 -0.0322 0.2027 0.031 Uiso 1 1 calc R . .
C12 C 0.8332(5) 0.0070(5) 0.1570(5) 0.024(2) Uani 1 1 d . . .
C13 C 1.0520(6) 0.2899(5) 0.0441(5) 0.037(3) Uani 1 1 d . . .
H13A H 1.0786 0.3056 0.0104 0.044 Uiso 1 1 calc R . .
H13B H 1.0094 0.304 0.0357 0.044 Uiso 1 1 calc R . .
C14 C 1.0532(5) 0.2180(5) 0.0430(5) 0.028(3) Uani 1 1 d . . .
N1 N 0.8146(6) 0.3146(6) 0.1854(6) 0.060(6) Uani 1 3 d S . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Th1 0.0235(2) 0.0217(2) 0.0220(2) 0.00147(18) -0.00073(17) -0.00138(17)
F1 0.037(6) 0.037(6) 0.037(6) 0.029(5) 0.029(5) 0.029(5)
F2 0.023(3) 0.012(3) 0.042(4) -0.012(3) -0.005(3) -0.001(2)
F3 0.023(3) 0.012(3) 0.042(4) -0.012(3) -0.005(3) -0.001(2)
O1 0.024(4) 0.036(5) 0.024(4) 0.002(3) 0.004(3) -0.002(4)
O2 0.026(4) 0.034(5) 0.039(5) 0.005(4) 0.002(4) 0.007(4)
O3 0.043(5) 0.029(4) 0.032(4) -0.015(4) -0.014(4) 0.015(4)
O4 0.049(5) 0.026(4) 0.030(5) -0.012(4) 0.015(4) -0.007(4)
O5 0.090(8) 0.097(9) 0.076(8) -0.049(7) -0.025(6) 0.039(7)
C1 0.015(5) 0.034(6) 0.016(5) 0.009(5) 0.004(4) 0.010(5)
C2 0.053(8) 0.029(7) 0.032(7) -0.013(5) 0.004(6) -0.009(6)
C3 0.041(7) 0.026(6) 0.030(7) -0.010(5) 0.008(5) -0.012(5)
C4 0.041(8) 0.052(8) 0.031(7) 0.001(6) 0.005(6) -0.002(6)
C5 0.027(7) 0.063(9) 0.051(8) -0.009(7) 0.022(6) -0.016(6)
C6 0.028(6) 0.042(7) 0.027(6) -0.003(5) 0.002(5) -0.004(5)
C7 0.042(8) 0.058(9) 0.044(8) -0.001(7) 0.010(6) 0.017(7)
C8 0.080(10) 0.020(6) 0.042(8) -0.012(5) 0.028(7) -0.019(7)
C9 0.046(8) 0.040(7) 0.038(7) -0.005(6) -0.010(6) -0.022(6)
C10 0.077(10) 0.041(8) 0.028(7) 0.006(6) 0.009(7) 0.010(7)
C11 0.024(6) 0.031(6) 0.024(6) 0.007(5) 0.015(5) 0.007(5)
C12 0.021(6) 0.023(6) 0.027(6) 0.001(5) -0.006(5) 0.010(5)
C13 0.045(7) 0.038(7) 0.027(6) 0.002(5) 0.017(6) -0.008(6)
C14 0.036(7) 0.022(6) 0.025(6) 0.005(5) -0.003(6) -0.009(5)
N1 0.060(6) 0.060(6) 0.060(6) -0.023(8) -0.023(8) 0.023(8)

#----------------------------------------------------------------------------#
# MOLECULAR GEOMETRY #
#----------------------------------------------------------------------------#

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Th1 O2 2.386(7) . ?
Th1 O4 2.415(7) . ?
Th1 F2 2.418(7) 17_665 ?
Th1 O1 2.424(7) . ?
Th1 F2 2.424(7) . ?
Th1 F1 2.430(4) . ?
Th1 O3 2.438(7) . ?
Th1 F2 2.440(7) 9_654 ?
Th1 F3 2.634(7) . ?
Th1 Th1 4.0657(8) 5_645 ?
Th1 Th1 4.0657(8) 9_654 ?
Th1 Th1 4.0713(8) 17_665 ?
F1 Th1 2.430(4) 5_645 ?
F1 Th1 2.430(4) 9_654 ?
F2 Th1 2.418(7) 21_656 ?
F2 Th1 2.440(7) 5_645 ?
O1 C12 1.272(12) . ?
O2 C12 1.259(12) 17_665 ?
O3 C14 1.295(12) 5_645 ?
O4 C14 1.223(12) . ?
O5 N1 1.257(10) . ?
C1 C7 1.521(14) . ?
C1 C2 1.525(13) 19_646 ?
C1 C6 1.539(14) 19_646 ?
C1 C11 1.562(13) . ?
C2 C1 1.525(13) 22_665 ?
C2 C3 1.532(15) . ?
C3 C4 1.508(16) . ?
C3 C13 1.524(15) . ?
C3 C10 1.552(16) . ?
C4 C5 1.523(16) . ?
C5 C9 1.505(17) . ?
C5 C6 1.565(14) . ?
C6 C1 1.539(14) 22_665 ?
C7 C8 1.568(16) 19_646 ?
C8 C9 1.490(18) . ?
C8 C10 1.544(17) . ?
C8 C7 1.568(16) 22_665 ?
C11 C12 1.479(13) . ?
C12 O2 1.259(12) 21_656 ?
C13 C14 1.529(15) . ?
C14 O3 1.295(12) 9_654 ?
N1 O5 1.257(10) 11_556 ?
N1 O5 1.257(10) 8_645 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Th1 O4 82.1(3) . . ?
O2 Th1 F2 74.2(3) . 17_665 ?
O4 Th1 F2 135.2(2) . 17_665 ?
O2 Th1 O1 82.1(3) . . ?
O4 Th1 O1 138.0(2) . . ?
F2 Th1 O1 75.9(2) 17_665 . ?
O2 Th1 F2 136.8(3) . . ?
O4 Th1 F2 138.3(3) . . ?
F2 Th1 F2 65.3(2) 17_665 . ?
O1 Th1 F2 74.2(3) . . ?
O2 Th1 F1 138.8(2) . . ?
O4 Th1 F1 73.7(3) . . ?
F2 Th1 F1 100.2(4) 17_665 . ?
O1 Th1 F1 137.18(18) . . ?
F2 Th1 F1 66.0(3) . . ?
O2 Th1 O3 132.7(2) . . ?
O4 Th1 O3 83.9(3) . . ?
F2 Th1 O3 139.4(2) 17_665 . ?
O1 Th1 O3 78.9(3) . . ?
F2 Th1 O3 77.6(2) . . ?
F1 Th1 O3 77.8(3) . . ?
O2 Th1 F2 75.4(3) . 9_654 ?
O4 Th1 F2 72.5(2) . 9_654 ?
F2 Th1 F2 65.1(3) 17_665 9_654 ?
O1 Th1 F2 138.8(2) . 9_654 ?
F2 Th1 F2 99.5(4) . 9_654 ?
F1 Th1 F2 65.8(3) . 9_654 ?
O3 Th1 F2 140.6(2) . 9_654 ?
O2 Th1 F3 67.0(2) . . ?
O4 Th1 F3 69.5(2) . . ?
F2 Th1 F3 129.8(3) 17_665 . ?
O1 Th1 F3 68.5(2) . . ?
F2 Th1 F3 131.4(2) . . ?
F1 Th1 F3 130.0(4) . . ?
O3 Th1 F3 65.7(2) . . ?
F2 Th1 F3 129.1(3) 9_654 . ?
O2 Th1 Th1 156.95(18) . 5_645 ?
O4 Th1 Th1 105.02(19) . 5_645 ?
F2 Th1 Th1 85.93(19) 17_665 5_645 ?
O1 Th1 Th1 104.61(17) . 5_645 ?
F2 Th1 Th1 33.41(18) . 5_645 ?
F1 Th1 Th1 33.24(16) . 5_645 ?
O3 Th1 Th1 70.32(16) . 5_645 ?
F2 Th1 Th1 85.75(19) 9_654 5_645 ?
F3 Th1 Th1 136.05(16) . 5_645 ?
O2 Th1 Th1 106.01(18) . 9_654 ?
O4 Th1 Th1 64.82(17) . 9_654 ?
F2 Th1 Th1 85.71(19) 17_665 9_654 ?
O1 Th1 Th1 157.14(17) . 9_654 ?
F2 Th1 Th1 85.94(19) . 9_654 ?
F1 Th1 Th1 33.24(16) . 9_654 ?
O3 Th1 Th1 108.17(18) . 9_654 ?
F2 Th1 Th1 33.17(17) 9_654 9_654 ?
F3 Th1 Th1 134.36(16) . 9_654 ?
Th1 Th1 Th1 60 5_645 9_654 ?
O2 Th1 Th1 66.97(18) . 17_665 ?
O4 Th1 Th1 102.76(17) . 17_665 ?
F2 Th1 Th1 32.82(17) 17_665 17_665 ?
O1 Th1 Th1 106.29(17) . 17_665 ?
F2 Th1 Th1 85.51(19) . 17_665 ?
F1 Th1 Th1 86.2(3) . 17_665 ?
O3 Th1 Th1 160.30(16) . 17_665 ?
F2 Th1 Th1 32.90(16) 9_654 17_665 ?
F3 Th1 Th1 133.95(16) . 17_665 ?
Th1 Th1 Th1 90 5_645 17_665 ?
Th1 Th1 Th1 60.046(6) 9_654 17_665 ?
Th1 F1 Th1 113.5(3) 5_645 9_654 ?
Th1 F1 Th1 113.5(3) 5_645 . ?
Th1 F1 Th1 113.5(3) 9_654 . ?
Th1 F2 Th1 114.4(3) 21_656 . ?
Th1 F2 Th1 113.9(3) 21_656 5_645 ?
Th1 F2 Th1 113.4(3) . 5_645 ?
C12 O1 Th1 140.9(7) . . ?
C12 O2 Th1 143.5(7) 17_665 . ?
C14 O3 Th1 133.3(6) 5_645 . ?
C14 O4 Th1 146.2(7) . . ?
C7 C1 C2 111.1(9) . 19_646 ?
C7 C1 C6 110.0(9) . 19_646 ?
C2 C1 C6 106.9(9) 19_646 19_646 ?
C7 C1 C11 111.8(8) . . ?
C2 C1 C11 107.7(8) 19_646 . ?
C6 C1 C11 109.2(8) 19_646 . ?
C1 C2 C3 111.9(9) 22_665 . ?
C4 C3 C13 112.8(10) . . ?
C4 C3 C2 106.9(10) . . ?
C13 C3 C2 112.2(9) . . ?
C4 C3 C10 108.7(10) . . ?
C13 C3 C10 108.0(10) . . ?
C2 C3 C10 108.2(9) . . ?
C3 C4 C5 111.9(10) . . ?
C9 C5 C4 109.8(11) . . ?
C9 C5 C6 109.3(10) . . ?
C4 C5 C6 108.5(9) . . ?
C1 C6 C5 108.1(9) 22_665 . ?
C1 C7 C8 110.3(9) . 19_646 ?
C9 C8 C10 110.4(10) . . ?
C9 C8 C7 108.2(11) . 22_665 ?
C10 C8 C7 106.1(10) . 22_665 ?
C8 C9 C5 112.2(10) . . ?
C8 C10 C3 111.4(10) . . ?
C12 C11 C1 114.2(8) . . ?
O2 C12 O1 120.6(10) 21_656 . ?
O2 C12 C11 118.7(10) 21_656 . ?
O1 C12 C11 120.7(9) . . ?
C3 C13 C14 113.9(10) . . ?
O4 C14 O3 123.7(9) . 9_654 ?
O4 C14 C13 118.1(10) . . ?
O3 C14 C13 117.9(9) 9_654 . ?
O5 N1 O5 119.81(19) 11_556 . ?
O5 N1 O5 119.81(19) 11_556 8_645 ?
O5 N1 O5 119.81(19) . 8_645 ?

#===END

_chemical_name_common            
'Thorium-1,3-adamantanediacetate oxyfluoride mononitrate'