#------------------------------------------------------------------------------
#$Date: 2017-11-30 01:39:53 +0200 (Thu, 30 Nov 2017) $
#$Revision: 203795 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/67/4126785.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4126785
loop_
_publ_author_name
'Jin, Geng Bang'
'Lin, Jian'
'Estes, Shanna L.'
'Skanthakumar, Suntharalingam'
'Soderholm, Lynda'
_publ_section_title
;
 Influence of Counter-Cation Hydration Enthalpies on the Formation of
 Molecular Complexes: A Thorium-Nitrate Example.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.7b09363
_journal_year                    2017
_chemical_formula_moiety         'Th (N O3)6 (N (C2 H5)4)2'
_chemical_formula_sum            'C16 H40 N8 O18 Th'
_chemical_formula_weight         864.60
_chemical_name_common            'tetraethylammonium thorium hexanitrate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 107.7710(18)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.4488(16)
_cell_length_b                   11.6708(16)
_cell_length_c                   15.7009(16)
_cell_measurement_reflns_used    13568
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.605
_cell_measurement_theta_min      2.096
_cell_volume                     3219.3(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'CrystalMaker for Windows ver. 2.0.6 (2008)'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0247
_diffrn_reflns_av_unetI/netI     0.0222
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            23147
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.711
_diffrn_reflns_theta_min         2.095
_diffrn_source                   'Mo Kalpha Microfocus X-ray Source'
_exptl_absorpt_coefficient_mu    4.715
_exptl_absorpt_correction_T_max  0.495
_exptl_absorpt_correction_T_min  0.373
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.784
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tablet
_exptl_crystal_F_000             1704
_exptl_crystal_size_max          0.387
_exptl_crystal_size_mid          0.181
_exptl_crystal_size_min          0.149
_refine_diff_density_max         0.513
_refine_diff_density_min         -0.236
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       0.00047(6)
_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   1.015
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     294
_refine_ls_number_reflns         4759
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0246
_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)+(0.0422P)²+0.9922P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0681
_refine_ls_wR_factor_ref         0.0758
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3049
_reflns_number_total             4759
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja7b09363_si_004.cif
_cod_data_source_block           NEt4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_database_code               4126785
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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_occupancy
Th1 Th 0.2500 0.2500 0.5000 0.04888(7) Uani 1 2 d S P
N1 N 0.3113(2) 0.0346(3) 0.6003(2) 0.0663(8) Uani 1 1 d . .
O11 O 0.33354(19) -0.0542(2) 0.6399(2) 0.1060(10) Uani 1 1 d . .
O12 O 0.2539(2) 0.0336(3) 0.5316(3) 0.0649(12) Uani 0.635(5) 1 d . P
O13 O 0.3415(3) 0.1325(4) 0.6255(3) 0.0651(13) Uani 0.635(5) 1 d . P
O14 O 0.2649(4) 0.0978(6) 0.6204(4) 0.061(2) Uani 0.365(5) 1 d . P
O15 O 0.3345(4) 0.0691(6) 0.5336(5) 0.059(2) Uani 0.365(5) 1 d . P
N2 N 0.37433(18) 0.3867(3) 0.6275(2) 0.0628(8) Uani 1 1 d . .
O21 O 0.42413(15) 0.4409(3) 0.67857(19) 0.0977(9) Uani 1 1 d . .
022 O 0.3810(2) 0.3440(4) 0.5556(3) 0.0660(13) Uani 0.634(5) 1 d . P
023 O 0.3105(2) 0.3667(3) 0.6422(3) 0.0615(12) Uani 0.634(5) 1 d . P
024 O 0.3225(4) 0.4340(6) 0.5607(5) 0.058(2) Uani 0.366(5) 1 d . P
025 O 0.3697(4) 0.2814(7) 0.6335(5) 0.061(2) Uani 0.366(5) 1 d . P
N3 N 0.3489(2) 0.2129(3) 0.3821(3) 0.0643(8) Uani 1 1 d . .
O31 O 0.38759(19) 0.1965(4) 0.3338(2) 0.1029(10) Uani 1 1 d . .
032 O 0.3515(2) 0.1454(3) 0.4471(3) 0.0680(13) Uani 0.638(4) 1 d . P
033 O 0.3043(3) 0.2974(4) 0.3731(3) 0.0643(12) Uani 0.638(4) 1 d . P
034 O 0.3714(5) 0.2685(6) 0.4526(6) 0.061(2) Uani 0.362(4) 1 d . P
035 O 0.2792(4) 0.1739(6) 0.3615(4) 0.0570(19) Uani 0.362(4) 1 d . P
N4 N 0.3879(2) -0.2402(2) 0.4162(2) 0.0575(7) Uani 1 1 d . .
C1 C 0.3628(4) -0.2655(5) 0.4972(5) 0.081(2) Uani 0.752(16) 1 d . P
C11 C 0.4527(11) -0.2456(11) 0.5112(13) 0.069(6) Uani 0.248(16) 1 d . P
C2 C 0.4262(4) -0.2960(6) 0.5832(4) 0.1082(16) Uani 1 1 d . .
C3 C 0.4346(3) -0.1305(5) 0.4335(4) 0.079(2) Uani 0.759(10) 1 d . P
C33 C 0.4268(12) -0.2032(18) 0.3498(12) 0.078(7) Uani 0.241(10) 1 d . P
C4 C 0.4612(3) -0.0887(4) 0.3559(3) 0.0935(14) Uani 1 1 d . .
C5 C 0.3149(4) -0.2281(5) 0.3349(5) 0.079(2) Uani 0.782(11) 1 d . P
C55 C 0.3307(10) -0.1533(17) 0.4223(12) 0.071(7) Uani 0.218(11) 1 d . P
C6 C 0.4353(4) -0.3366(5) 0.3946(5) 0.076(2) Uani 0.738(10) 1 d . P
C66 C 0.3510(9) -0.3571(13) 0.3856(13) 0.072(6) Uani 0.262(10) 1 d . P
C7 C 0.4005(3) -0.4560(4) 0.3879(3) 0.0973(15) Uani 1 1 d . .
C8 C 0.2663(2) -0.1221(4) 0.3387(3) 0.0984(15) Uani 1 1 d . .
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'
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O14 Th1 O14 180.0(2) 7_556 .
O14 Th1 033 41.24(19) 7_556 .
O14 Th1 033 138.76(19) . .
O14 Th1 033 138.75(19) 7_556 7_556
O14 Th1 033 41.24(19) . 7_556
033 Th1 033 180.00(17) . 7_556
O14 Th1 022 99.74(19) 7_556 7_556
O14 Th1 022 80.25(19) . 7_556
033 Th1 022 112.52(14) . 7_556
033 Th1 022 67.48(14) 7_556 7_556
O14 Th1 022 80.25(19) 7_556 .
O14 Th1 022 99.75(19) . .
033 Th1 022 67.48(14) . .
033 Th1 022 112.52(14) 7_556 .
022 Th1 022 180.0 7_556 .
O14 Th1 035 67.3(2) 7_556 .
O14 Th1 035 112.7(2) . .
033 Th1 035 34.4(2) . .
033 Th1 035 145.6(2) 7_556 .
022 Th1 035 89.04(17) 7_556 .
022 Th1 035 90.95(17) . .
O14 Th1 035 112.7(2) 7_556 7_556
O14 Th1 035 67.3(2) . 7_556
033 Th1 035 145.6(2) . 7_556
033 Th1 035 34.4(2) 7_556 7_556
022 Th1 035 90.96(17) 7_556 7_556
022 Th1 035 89.05(17) . 7_556
035 Th1 035 180.0 . 7_556
O14 Th1 024 112.6(2) 7_556 7_556
O14 Th1 024 67.4(2) . 7_556
033 Th1 024 100.2(2) . 7_556
033 Th1 024 79.8(2) 7_556 7_556
022 Th1 024 34.74(18) 7_556 7_556
022 Th1 024 145.26(18) . 7_556
035 Th1 024 67.2(2) . 7_556
035 Th1 024 112.8(2) 7_556 7_556
O14 Th1 024 67.4(2) 7_556 .
O14 Th1 024 112.6(2) . .
033 Th1 024 79.8(2) . .
033 Th1 024 100.2(2) 7_556 .
022 Th1 024 145.26(18) 7_556 .
022 Th1 024 34.74(18) . .
035 Th1 024 112.8(2) . .
035 Th1 024 67.2(2) 7_556 .
024 Th1 024 180.0 7_556 .
O14 Th1 023 78.73(18) 7_556 7_556
O14 Th1 023 101.27(18) . 7_556
033 Th1 023 66.74(15) . 7_556
033 Th1 023 113.26(15) 7_556 7_556
022 Th1 023 50.08(13) 7_556 7_556
022 Th1 023 129.92(13) . 7_556
035 Th1 023 38.97(17) . 7_556
035 Th1 023 141.03(18) 7_556 7_556
024 Th1 023 35.80(19) 7_556 7_556
024 Th1 023 144.20(19) . 7_556
O14 Th1 023 101.27(18) 7_556 .
O14 Th1 023 78.73(18) . .
033 Th1 023 113.26(15) . .
033 Th1 023 66.74(15) 7_556 .
022 Th1 023 129.92(13) 7_556 .
022 Th1 023 50.08(13) . .
035 Th1 023 141.03(17) . .
035 Th1 023 38.97(17) 7_556 .
024 Th1 023 144.20(19) 7_556 .
024 Th1 023 35.80(19) . .
023 Th1 023 180.00(12) 7_556 .
O11 N1 O14 121.9(5) . .
O11 N1 O12 119.6(4) . .
O14 N1 O12 76.0(4) . .
O11 N1 O13 123.9(4) . .
O14 N1 O13 70.1(4) . .
O12 N1 O13 116.5(4) . .
O11 N1 O15 122.1(4) . .
O14 N1 O15 116.1(5) . .
O12 N1 O15 73.3(4) . .
O13 N1 O15 75.8(4) . .
O11 N1 Th1 177.7(3) . .
O14 N1 Th1 57.1(3) . .
O12 N1 Th1 58.3(2) . .
O13 N1 Th1 58.2(2) . .
O15 N1 Th1 59.0(3) . .
N1 O12 O15 54.8(3) . .
N1 O12 O14 51.4(3) . .
O15 O12 O14 89.4(4) . .
N1 O12 024 166.8(4) . 7_556
O15 O12 024 119.7(4) . 7_556
O14 O12 024 120.1(4) . 7_556
N1 O12 Th1 97.0(3) . .
O15 O12 Th1 73.0(3) . .
O14 O12 Th1 71.6(3) . .
024 O12 Th1 69.8(3) 7_556 .
N1 O13 O14 53.7(3) . .
N1 O13 O15 53.0(3) . .
O14 O13 O15 90.7(5) . .
N1 O13 025 165.7(4) . .
O14 O13 025 121.9(4) . .
O15 O13 025 116.9(5) . .
N1 O13 Th1 96.8(3) . .
O14 O13 Th1 72.9(3) . .
O15 O13 Th1 72.5(3) . .
025 O13 Th1 69.4(2) . .
N1 O14 O13 56.2(4) . .
N1 O14 O12 52.5(3) . .
O13 O14 O12 92.5(4) . .
N1 O14 033 167.9(5) . 7_556
O13 O14 033 120.4(5) . 7_556
O12 O14 033 118.9(5) . 7_556
N1 O14 Th1 98.8(4) . .
O13 O14 Th1 74.2(3) . .
O12 O14 Th1 73.3(3) . .
033 O14 Th1 69.5(3) 7_556 .
N1 O15 O12 51.9(3) . .
N1 O15 O13 51.3(3) . .
O12 O15 O13 87.4(4) . .
N1 O15 032 165.3(5) . .
O12 O15 032 121.9(5) . .
O13 O15 032 119.3(5) . .
N1 O15 Th1 95.2(3) . .
O12 O15 Th1 72.3(3) . .
O13 O15 Th1 71.4(3) . .
032 O15 Th1 70.2(2) . .
O21 N2 025 121.9(5) . .
O21 N2 022 122.5(3) . .
025 N2 022 73.0(5) . .
O21 N2 023 122.1(4) . .
025 N2 023 73.7(5) . .
022 N2 023 115.4(3) . .
O21 N2 024 122.6(5) . .
025 N2 024 115.5(5) . .
022 N2 024 72.5(4) . .
023 N2 024 74.7(4) . .
O21 N2 Th1 179.7(3) . .
025 N2 Th1 57.8(3) . .
022 N2 Th1 57.5(2) . .
023 N2 Th1 58.0(2) . .
024 N2 Th1 57.7(3) . .
N2 022 025 52.4(4) . .
N2 022 024 54.7(3) . .
025 022 024 90.9(5) . .
N2 022 034 167.6(4) . .
025 022 034 119.7(5) . .
024 022 034 120.4(4) . .
N2 022 Th1 97.7(2) . .
025 022 Th1 73.5(3) . .
024 022 Th1 72.7(3) . .
034 022 Th1 70.1(3) . .
N2 023 025 51.7(3) . .
N2 023 024 53.2(3) . .
025 023 024 88.3(5) . .
N2 023 035 167.0(4) . 7_556
025 023 035 122.2(5) . 7_556
024 023 035 119.1(4) . 7_556
N2 023 Th1 96.8(3) . .
025 023 Th1 72.9(3) . .
024 023 Th1 71.8(3) . .
035 023 Th1 70.2(2) 7_556 .
N2 024 022 52.8(3) . .
N2 024 023 52.1(3) . .
022 024 023 88.7(4) . .
N2 024 O12 167.4(6) . 7_556
022 024 O12 121.1(5) . 7_556
023 024 O12 120.7(5) . 7_556
N2 024 Th1 96.7(4) . .
022 024 Th1 72.6(3) . .
023 024 Th1 72.4(3) . .
O12 024 Th1 70.8(3) 7_556 .
N2 025 022 54.6(4) . .
N2 025 023 54.7(4) . .
022 025 023 92.1(5) . .
N2 025 O13 167.0(6) . .
022 025 O13 121.5(5) . .
023 025 O13 116.0(5) . .
N2 025 Th1 98.1(4) . .
022 025 Th1 72.6(3) . .
023 025 Th1 72.7(3) . .
O13 025 Th1 69.4(3) . .
O31 N3 034 122.9(5) . .
O31 N3 033 123.0(5) . .
034 N3 033 73.8(5) . .
O31 N3 032 121.2(4) . .
034 N3 032 71.9(5) . .
033 N3 032 115.8(4) . .
O31 N3 035 121.1(4) . .
034 N3 035 116.0(5) . .
033 N3 035 71.8(5) . .
032 N3 035 77.1(4) . .
O31 N3 Th1 178.8(3) . .
034 N3 Th1 58.3(4) . .
033 N3 Th1 57.3(2) . .
032 N3 Th1 58.6(2) . .
035 N3 Th1 57.7(3) . .
N3 032 034 52.9(4) . .
N3 032 035 52.2(3) . .
034 032 035 88.6(5) . .
N3 032 O15 166.3(4) . .
034 032 O15 123.7(5) . .
035 032 O15 117.3(4) . .
N3 032 Th1 96.4(3) . .
034 032 Th1 73.3(3) . .
035 032 Th1 70.9(2) . .
O15 032 Th1 70.6(2) . .
N3 033 034 52.4(4) . .
N3 033 035 55.5(4) . .
034 033 035 91.8(5) . .
N3 033 O14 167.4(4) . 7_556
034 033 O14 121.7(5) . 7_556
035 033 O14 117.4(4) . 7_556
N3 033 Th1 98.1(3) . .
034 033 Th1 73.9(4) . .
035 033 Th1 73.0(3) . .
O14 033 Th1 69.3(2) 7_556 .
N3 034 032 55.2(4) . .
N3 034 033 53.8(5) . .
032 034 033 92.4(5) . .
N3 034 022 166.2(6) . .
032 034 022 118.8(6) . .
033 034 022 117.8(5) . .
N3 034 Th1 97.5(4) . .
032 034 Th1 73.3(3) . .
033 034 Th1 72.0(3) . .
022 034 Th1 68.8(3) . .
N3 035 033 52.7(3) . .
N3 035 032 50.6(3) . .
033 035 032 87.2(4) . .
N3 035 023 167.3(5) . 7_556
033 035 023 122.0(4) . 7_556
032 035 023 121.2(5) . 7_556
N3 035 Th1 96.6(4) . .
033 035 Th1 72.7(2) . .
032 035 Th1 72.4(3) . .
023 035 Th1 70.8(3) 7_556 .
C55 N4 C33 110.3(12) . .
C55 N4 C1 71.0(8) . .
C33 N4 C1 167.9(8) . .
C55 N4 C3 77.8(9) . .
C33 N4 C3 61.0(7) . .
C1 N4 C3 108.5(4) . .
C55 N4 C6 169.5(8) . .
C33 N4 C6 68.2(9) . .
C1 N4 C6 112.8(4) . .
C3 N4 C6 109.2(4) . .
C55 N4 C66 111.8(11) . .
C33 N4 C66 107.4(9) . .
C1 N4 C66 82.5(7) . .
C3 N4 C66 167.8(7) . .
C6 N4 C66 60.3(6) . .
C55 N4 C5 62.4(8) . .
C33 N4 C5 83.1(9) . .
C1 N4 C5 107.5(5) . .
C3 N4 C5 111.8(4) . .
C6 N4 C5 107.2(4) . .
C66 N4 C5 68.5(7) . .
C55 N4 C11 108.0(9) . .
C33 N4 C11 106.2(11) . .
C1 N4 C11 62.7(7) . .
C3 N4 C11 69.3(6) . .
C6 N4 C11 82.1(7) . .
C66 N4 C11 112.9(9) . .
C5 N4 C11 169.0(7) . .
N4 C1 C2 116.1(5) . .
N4 C1 C11 61.5(7) . .
C2 C1 C11 56.0(7) . .
N4 C1 C55 53.9(5) . .
C2 C1 C55 141.4(9) . .
C11 C1 C55 96.2(9) . .
N4 C1 C66 49.3(5) . .
C2 C1 C66 119.7(7) . .
C11 C1 C66 91.7(8) . .
C55 C1 C66 83.5(8) . .
C2 C11 N4 113.5(12) . .
C2 C11 C1 59.0(7) . .
N4 C11 C1 55.8(7) . .
C2 C11 C3 141.9(12) . .
N4 C11 C3 53.1(6) . .
C1 C11 C3 92.5(9) . .
C11 C2 C1 65.0(8) . .
N4 C3 C4 115.5(5) . .
N4 C3 C33 58.8(6) . .
C4 C3 C33 57.4(7) . .
N4 C3 C11 57.6(6) . .
C4 C3 C11 138.7(7) . .
C33 C3 C11 96.8(10) . .
N4 C3 C55 50.3(6) . .
C4 C3 C55 122.4(7) . .
C33 C3 C55 90.9(9) . .
C11 C3 C55 86.0(9) . .
C4 C33 N4 120.4(11) . .
C4 C33 C3 61.0(7) . .
N4 C33 C3 60.2(6) . .
C4 C33 C6 145.5(16) . .
N4 C33 C6 56.6(7) . .
C3 C33 C6 100.4(11) . .
C4 C33 C5 122.9(14) . .
N4 C33 C5 49.6(6) . .
C3 C33 C5 90.2(9) . .
C6 C33 C5 83.0(7) . .
C33 C4 C3 61.5(6) . .
C8 C5 N4 114.2(4) . .
C8 C5 C55 58.4(7) . .
N4 C5 C55 56.7(7) . .
C8 C5 C66 145.4(8) . .
N4 C5 C66 55.2(6) . .
C55 C5 C66 97.9(10) . .
C8 C5 C33 117.7(7) . .
N4 C5 C33 47.3(6) . .
C55 C5 C33 84.8(8) . .
C66 C5 C33 80.7(8) . .
N4 C55 C8 119.4(11) . .
N4 C55 C5 60.8(6) . .
C8 C55 C5 59.6(7) . .
N4 C55 C1 55.1(7) . .
C8 C55 C1 141.2(14) . .
C5 C55 C1 96.1(10) . .
N4 C55 C3 51.9(6) . .
C8 C55 C3 123.4(11) . .
C5 C55 C3 94.1(8) . .
C1 C55 C3 85.2(8) . .
C7 C6 N4 115.6(4) . .
C7 C6 C66 57.2(6) . .
N4 C6 C66 60.1(6) . .
C7 C6 C33 145.8(8) . .
N4 C6 C33 55.2(6) . .
C66 C6 C33 98.2(9) . .
C7 C66 N4 118.6(11) . .
C7 C66 C6 60.9(7) . .
N4 C66 C6 59.5(6) . .
C7 C66 C5 147.3(12) . .
N4 C66 C5 56.3(5) . .
C6 C66 C5 98.2(8) . .
C7 C66 C1 119.8(11) . .
N4 C66 C1 48.2(5) . .
C6 C66 C1 90.0(9) . .
C5 C66 C1 82.2(7) . .
C66 C7 C6 61.8(6) . .
C55 C8 C5 62.0(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Th1 O14 2.547(6) 7_556
Th1 O14 2.547(6) .
Th1 033 2.550(4) .
Th1 033 2.550(4) 7_556
Th1 022 2.554(4) 7_556
Th1 022 2.554(4) .
Th1 035 2.554(6) .
Th1 035 2.554(6) 7_556
Th1 024 2.556(7) 7_556
Th1 024 2.556(7) .
Th1 023 2.563(4) 7_556
Th1 023 2.563(4) .
N1 O11 1.213(4) .
N1 O14 1.241(7) .
N1 O12 1.261(5) .
N1 O13 1.280(6) .
N1 O15 1.310(7) .
O12 O15 1.536(8) .
O12 O14 1.541(8) .
O12 024 1.727(8) 7_556
O13 O14 1.448(8) .
O13 O15 1.591(8) .
O13 025 1.807(9) .
O14 033 1.795(8) 7_556
O15 032 1.731(8) .
N2 O21 1.199(4) .
N2 025 1.238(8) .
N2 022 1.274(5) .
N2 023 1.288(5) .
N2 024 1.306(7) .
022 025 1.494(9) .
022 024 1.525(8) .
022 034 1.803(9) .
023 025 1.515(9) .
023 024 1.573(9) .
023 035 1.707(8) 7_556
024 O12 1.727(8) 7_556
N3 O31 1.205(4) .
N3 034 1.240(9) .
N3 033 1.263(6) .
N3 032 1.279(5) .
N3 035 1.307(7) .
032 034 1.479(7) .
032 035 1.612(7) .
033 034 1.503(10) .
033 035 1.507(9) .
033 O14 1.795(8) 7_556
035 023 1.707(8) 7_556
N4 C55 1.487(15) .
N4 C33 1.499(15) .
N4 C1 1.509(8) .
N4 C3 1.521(6) .
N4 C6 1.525(6) .
N4 C66 1.534(15) .
N4 C5 1.553(7) .
N4 C11 1.604(19) .
C1 C2 1.534(9) .
C1 C11 1.62(2) .
C1 C55 1.74(2) .
C1 C66 2.007(19) .
C11 C2 1.483(19) .
C11 C3 1.777(17) .
C3 C4 1.526(8) .
C3 C33 1.533(17) .
C3 C55 1.889(19) .
C33 C4 1.470(18) .
C33 C6 1.70(2) .
C33 C5 2.03(2) .
C5 C8 1.541(7) .
C5 C55 1.577(18) .
C5 C66 1.737(17) .
C55 C8 1.521(19) .
C6 C7 1.525(8) .
C6 C66 1.537(16) .
C66 C7 1.467(16) .
