#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:37:04 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179193 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/34/4313478.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_4313478
loop_
_publ_author_name
'Jide Xu'
'Donald W. Whisenhunt'
'Alan C. Veeck'
'Linda C. Uhlir'
'Kenneth N. Raymond'
_publ_contact_author
;
Kenneth N. Raymond
Department of Chemistry
University of California
Berkeley, CA  94720-1460
;
_publ_contact_author_email       raymond@socrates.berkeley.edu
_publ_contact_author_fax         510-486-5283
_publ_contact_author_phone       510-642-7219
_publ_section_title
;
 Thorium(IV) Complexes of Bidentate Hydroxypyridinonates1
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2665
_journal_page_last               2674
_journal_paper_doi               10.1021/ic0259888
_journal_volume                  42
_journal_year                    2003
_chemical_formula_moiety         '[Th(C10H13N2O3)4] H2O'
_chemical_formula_sum            'C40 H54 N8 O13 Th'
_chemical_formula_weight         1086.95
_chemical_name_common            ThPR-Me-3,2-HOPO
_chemical_name_systematic
; 
 Thorium tetrakis(1-Methyl-2-oxo-4-propylcarbamoyl-1,2-dihydro-pyridin-3-olate)

;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.1250(5)
_cell_length_b                   12.3036(7)
_cell_length_c                   23.8803(10)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    132(2)
_cell_measurement_theta_max      23.31
_cell_measurement_theta_min      2.66
_cell_volume                     5031.6(4)
_computing_cell_refinement
; 
SMART (Siemens, 1995) SAINT (Siemens, 1995) 
;
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction
; 
SAINT (Siemens, 1995) XPREP (Siemens, 1995) 
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      132(2)
_diffrn_measured_fraction_theta_full 0.936
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measurement_device_type  '3 circle diffractomter'
_diffrn_measurement_method       'omega scan with profile analysis'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0838
_diffrn_reflns_av_sigmaI/netI    0.1005
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            17640
_diffrn_reflns_theta_full        23.31
_diffrn_reflns_theta_max         23.31
_diffrn_reflns_theta_min         2.66
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.027
_exptl_absorpt_correction_T_max  0.976
_exptl_absorpt_correction_T_min  0.609
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2176
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.008
_refine_diff_density_max         0.857
_refine_diff_density_min         -0.850
_refine_diff_density_rms         0.096
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     529
_refine_ls_number_reflns         6581
_refine_ls_number_restraints     80
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0896
_refine_ls_R_factor_gt           0.0499
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0192P)²+1.1599P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0756
_refine_ls_wR_factor_ref         0.0869
_reflns_number_gt                4606
_reflns_number_total             6581
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0259888si20030220_022322.cif
_cod_data_source_block           ThPR32HOPO
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4313478
loop_
_symmetry_equiv_pos_as_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'
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 0.117957(16) -0.63924(2) 0.25244(11) 0.03876(13) Uani 1 1 d . . .
O1A O 0.0904(3) -0.8393(4) 0.2507(10) 0.053(2) Uani 1 1 d . . .
O2A O -0.0208(3) -0.6899(4) 0.2507(10) 0.049(2) Uani 1 1 d . . .
O3AA O 0.2455(4) -0.7164(6) 0.2607(14) 0.104(7) Uani 1 1 d . . .
N1A N -0.0002(4) -0.9786(6) 0.2568(10) 0.051(3) Uani 1 1 d D . .
N2A N -0.1694(4) -0.6436(8) 0.2304(4) 0.052(3) Uani 1 1 d D . .
H2AA H -0.1227 -0.6208 0.2367 0.063 Uiso 1 1 calc R . .
C1A C 0.0610(5) -1.0587(8) 0.2637(10) 0.047(6) Uani 1 1 d . . .
H1AA H 0.1104 -1.0227 0.2673 0.070 Uiso 1 1 calc R . .
H1AB H 0.0620 -1.1058 0.2317 0.070 Uiso 1 1 calc R . .
H1AC H 0.0510 -1.1008 0.2968 0.070 Uiso 1 1 calc R . .
C2A C 0.0171(4) -0.8683(7) 0.2572(9) 0.037(3) Uani 1 1 d D . .
C3A C -0.0426(5) -0.7912(7) 0.2524(9) 0.045(3) Uani 1 1 d D . .
C4A C -0.1191(5) -0.8242(6) 0.2495(14) 0.050(3) Uani 1 1 d D . .
C5A C -0.1349(4) -0.9380(6) 0.2498(14) 0.063(4) Uani 1 1 d D . .
H5AA H -0.1863 -0.9620 0.2481 0.076 Uiso 1 1 calc R . .
C6A C -0.0774(4) -1.0104(7) 0.2526(13) 0.061(4) Uani 1 1 d D . .
H6AA H -0.0894 -1.0841 0.2516 0.073 Uiso 1 1 calc R . .
C7A C -0.1851(5) -0.7511(8) 0.2388(6) 0.038(5) Uani 1 1 d D . .
C8A C -0.2272(8) -0.5657(10) 0.2116(6) 0.076(5) Uani 1 1 d D . .
H8AA H -0.2144 -0.4952 0.2273 0.092 Uiso 1 1 calc R . .
H8AB H -0.2777 -0.5869 0.2265 0.092 Uiso 1 1 calc R . .
C9A C -0.2345(8) -0.5538(13) 0.1484(6) 0.079(5) Uani 1 1 d D . .
H9AA H -0.1831 -0.5368 0.1339 0.095 Uiso 1 1 calc R . .
H9AB H -0.2489 -0.6244 0.1335 0.095 Uiso 1 1 calc R . .
C10A C -0.2880(11) -0.4755(16) 0.1256(10) 0.147(9) Uani 1 1 d D . .
H10A H -0.2860 -0.4782 0.0855 0.220 Uiso 1 1 calc R . .
H10B H -0.2737 -0.4041 0.1382 0.220 Uiso 1 1 calc R . .
H10C H -0.3400 -0.4920 0.1380 0.220 Uiso 1 1 calc R . .
O1B O 0.1940(8) -0.5193(11) 0.1945(5) 0.045(4) Uani 1 1 d . . .
O2B O 0.1097(5) -0.6863(6) 0.1618(3) 0.0380(19) Uani 1 1 d . . .
O3B O 0.1248(9) -0.7848(12) -0.0093(7) 0.062(4) Uiso 1 1 d . . .
N1B N 0.2364(11) -0.4835(12) 0.0986(7) 0.061(6) Uani 1 1 d D . .
N2B N 0.083(2) -0.826(2) 0.0764(13) 0.175(16) Uani 1 1 d D . .
H2BA H 0.0843 -0.8073 0.1111 0.211 Uiso 1 1 calc R . .
C1B C 0.2702(11) -0.3848(17) 0.1250(7) 0.046(6) Uani 1 1 d . . .
H1BA H 0.2525 -0.3794 0.1630 0.069 Uiso 1 1 calc R . .
H1BB H 0.2539 -0.3216 0.1045 0.069 Uiso 1 1 calc R . .
H1BC H 0.3262 -0.3896 0.1244 0.069 Uiso 1 1 calc R . .
C2B C 0.1932(10) -0.5370(13) 0.1386(6) 0.044(5) Uani 1 1 d D . .
C3B C 0.1559(11) -0.6375(14) 0.1226(7) 0.070(7) Uani 1 1 d D . .
C4B C 0.1625(16) -0.6732(19) 0.0691(9) 0.083(11) Uani 1 1 d D . .
C5B C 0.2089(15) -0.619(2) 0.0306(8) 0.148(17) Uani 1 1 d D . .
H5BA H 0.2166 -0.6482 -0.0049 0.178 Uiso 1 1 calc R . .
C6B C 0.2448(12) -0.5193(15) 0.0455(7) 0.063(8) Uani 1 1 d D . .
H6BA H 0.2733 -0.4796 0.0194 0.075 Uiso 1 1 calc R . .
C7B C 0.1348(18) -0.777(3) 0.0390(16) 0.095(10) Uani 1 1 d D . .
C8B C 0.0266(11) -0.9109(18) 0.0583(11) 0.097(8) Uiso 1 1 d D . .
H8BA H 0.0101 -0.8967 0.0201 0.117 Uiso 1 1 calc R . .
H8BB H 0.0513 -0.9818 0.0593 0.117 Uiso 1 1 calc R . .
C9B C -0.042(2) -0.910(4) 0.0960(18) 0.54(4) Uani 1 1 d D . .
H9BA H -0.0691 -0.9775 0.0881 0.646 Uiso 1 1 calc R . .
H9BB H -0.0204 -0.9181 0.1333 0.646 Uiso 1 1 calc R . .
C10B C -0.1045(12) -0.8293(18) 0.1025(9) 0.103(8) Uani 1 1 d D . .
H10D H -0.1446 -0.8582 0.1263 0.155 Uiso 1 1 calc R . .
H10E H -0.1262 -0.8126 0.0664 0.155 Uiso 1 1 calc R . .
H10F H -0.0835 -0.7644 0.1189 0.155 Uiso 1 1 calc R . .
O1C O 0.0467(5) -0.5599(7) 0.3420(4) 0.063(2) Uani 1 1 d . . .
O2C O 0.0415(4) -0.4812(6) 0.2458(11) 0.054(3) Uani 1 1 d . . .
O3C O -0.1391(6) -0.2574(8) 0.2042(4) 0.078(3) Uani 1 1 d . . .
N1C N -0.0389(7) -0.4358(9) 0.3747(5) 0.075(4) Uani 1 1 d D . .
N2C N -0.0325(8) -0.3482(13) 0.1725(6) 0.085(4) Uani 1 1 d D . .
C1C C -0.0241(13) -0.4773(17) 0.4325(5) 0.128(9) Uani 1 1 d D . .
H1CA H 0.0107 -0.5384 0.4308 0.192 Uiso 1 1 calc R . .
H1CB H -0.0726 -0.4993 0.4492 0.192 Uiso 1 1 calc R . .
H1CC H -0.0008 -0.4208 0.4547 0.192 Uiso 1 1 calc R . .
C2C C 0.0020(6) -0.4767(10) 0.3308(5) 0.062(4) Uani 1 1 d D . .
C3C C -0.0067(7) -0.4431(9) 0.2770(5) 0.045(3) Uani 1 1 d D . .
C4C C -0.0676(8) -0.3614(12) 0.2649(8) 0.082(7) Uani 1 1 d D . .
C5C C -0.1025(13) -0.3176(14) 0.3102(8) 0.097(10) Uani 1 1 d D . .
H5CA H -0.1353 -0.2585 0.3043 0.116 Uiso 1 1 calc R . .
C6C C -0.0933(9) -0.3537(13) 0.3645(7) 0.095(6) Uani 1 1 d D . .
H6CA H -0.1226 -0.3241 0.3936 0.115 Uiso 1 1 calc R . .
C7C C -0.084(2) -0.320(3) 0.2087(13) 0.099(9) Uiso 1 1 d D . .
C8C C -0.0490(17) -0.321(3) 0.1145(10) 0.34(4) Uani 1 1 d D . .
H8CA H -0.0950 -0.3605 0.1021 0.408 Uiso 1 1 calc R . .
H8CB H -0.0595 -0.2441 0.1113 0.408 Uiso 1 1 calc R . .
C9C C 0.0169(16) -0.350(2) 0.0793(13) 0.154(10) Uani 1 1 d D . .
H9CA H 0.0013 -0.3469 0.0403 0.185 Uiso 1 1 calc R . .
H9CB H 0.0335 -0.4234 0.0876 0.185 Uiso 1 1 calc R . .
C10C C 0.082(2) -0.275(5) 0.0887(18) 0.65(10) Uani 1 1 d D . .
H10G H 0.1235 -0.2923 0.0634 0.970 Uiso 1 1 calc R . .
H10H H 0.0996 -0.2821 0.1266 0.970 Uiso 1 1 calc R . .
H10I H 0.0645 -0.2019 0.0822 0.970 Uiso 1 1 calc R . .
O1D O 0.1981(11) -0.5204(15) 0.3176(8) 0.070(6) Uiso 1 1 d . . .
O2D O 0.1584(5) -0.7202(8) 0.3473(4) 0.056(3) Uani 1 1 d . . .
O3D O 0.1393(10) -0.7932(16) 0.5142(7) 0.120(8) Uani 1 1 d . . .
N1D N 0.2455(10) -0.4897(14) 0.3987(6) 0.056(6) Uani 1 1 d D . .
N2D N 0.0845(12) -0.8239(15) 0.4325(8) 0.079(7) Uani 1 1 d D . .
H2DA H 0.0889 -0.8114 0.3972 0.094 Uiso 1 1 calc R . .
C1D C 0.2892(13) -0.388(2) 0.3839(12) 0.092(9) Uani 1 1 d . . .
H1DA H 0.2896 -0.3789 0.3439 0.137 Uiso 1 1 calc R . .
H1DB H 0.3419 -0.3930 0.3974 0.137 Uiso 1 1 calc R . .
H1DC H 0.2640 -0.3264 0.4009 0.137 Uiso 1 1 calc R . .
C2D C 0.2107(11) -0.5628(16) 0.3637(7) 0.068(7) Uani 1 1 d D . .
C3D C 0.1716(13) -0.6544(16) 0.3848(8) 0.091(10) Uani 1 1 d D . .
C4D C 0.1670(16) -0.6718(15) 0.4418(8) 0.068(9) Uani 1 1 d D . .
C5D C 0.2070(9) -0.5977(13) 0.4772(6) 0.045(5) Uani 1 1 d D . .
H5DA H 0.2092 -0.6110 0.5155 0.054 Uiso 1 1 calc R . .
C6D C 0.2421(12) -0.5071(16) 0.4558(8) 0.089(11) Uani 1 1 d D . .
H6DA H 0.2640 -0.4564 0.4800 0.107 Uiso 1 1 calc R . .
C7D C 0.1220(13) -0.764(2) 0.4645(13) 0.055(6) Uiso 1 1 d D . .
C8D C 0.0330(18) -0.914(2) 0.4492(12) 0.23(3) Uani 1 1 d D . .
H8DA H 0.0169 -0.9038 0.4877 0.278 Uiso 1 1 calc R . .
H8DB H 0.0620 -0.9819 0.4471 0.278 Uiso 1 1 calc R . .
C9D C -0.0375(13) -0.9225(16) 0.4131(9) 0.107(9) Uani 1 1 d D . .
H9DA H -0.0226 -0.9389 0.3748 0.128 Uiso 1 1 calc R . .
H9DB H -0.0715 -0.9800 0.4265 0.128 Uiso 1 1 calc R . .
C10D C -0.077(2) -0.819(3) 0.416(2) 0.34(4) Uani 1 1 d D . .
H10J H -0.1246 -0.8231 0.3942 0.505 Uiso 1 1 calc R . .
H10K H -0.0441 -0.7636 0.4003 0.505 Uiso 1 1 calc R . .
H10L H -0.0893 -0.8021 0.4538 0.505 Uiso 1 1 calc R . .
O1S O -0.3116(6) -0.2293(8) 0.2524(16) 0.136(3) Uiso 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'
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'
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
O2B Th1 O2C 96.5(6) . . ?
O2B Th1 O3AA 92.0(8) . . ?
O2C Th1 O3AA 147.5(2) . . ?
O2B Th1 O1B 68.8(3) . . ?
O2C Th1 O1B 75.8(5) . . ?
O3AA Th1 O1B 78.2(6) . . ?
O2B Th1 O2A 81.8(6) . . ?
O2C Th1 O2A 70.7(2) . . ?
O3AA Th1 O2A 141.7(3) . . ?
O1B Th1 O2A 132.0(6) . . ?
O2B Th1 O1A 73.7(6) . . ?
O2C Th1 O1A 135.0(2) . . ?
O3AA Th1 O1A 77.5(2) . . ?
O1B Th1 O1A 134.0(6) . . ?
O2A Th1 O1A 64.43(17) . . ?
O2B Th1 O1D 140.7(5) . . ?
O2C Th1 O1D 82.3(6) . . ?
O3AA Th1 O1D 71.6(7) . . ?
O1B Th1 O1D 73.0(3) . . ?
O2A Th1 O1D 132.8(6) . . ?
O1A Th1 O1D 132.6(6) . . ?
O2B Th1 O2D 140.1(3) . . ?
O2C Th1 O2D 122.1(7) . . ?
O3AA Th1 O2D 61.8(8) . . ?
O1B Th1 O2D 126.8(4) . . ?
O2A Th1 O2D 100.2(5) . . ?
O1A Th1 O2D 71.6(5) . . ?
O1D Th1 O2D 62.4(5) . . ?
O2B Th1 O1C 147.6(3) . . ?
O2C Th1 O1C 59.5(6) . . ?
O3AA Th1 O1C 120.1(8) . . ?
O1B Th1 O1C 119.2(4) . . ?
O2A Th1 O1C 70.2(5) . . ?
O1A Th1 O1C 106.8(5) . . ?
O1D Th1 O1C 62.7(5) . . ?
O2D Th1 O1C 63.6(3) . . ?
C2A O1A Th1 116.4(6) . . ?
C3A O2A Th1 121.2(5) . . ?
C7A O3AA Th1 152(2) 3_535 . ?
C6A N1A C2A 118.7(7) . . ?
C6A N1A C1A 120.5(7) . . ?
C2A N1A C1A 120.7(7) . . ?
C7A N2A C8A 123.5(9) . . ?
O1A C2A N1A 117.9(7) . . ?
O1A C2A C3A 120.2(8) . . ?
N1A C2A C3A 120.4(7) . . ?
O2A C3A C4A 123.6(8) . . ?
O2A C3A C2A 116.3(8) . . ?
C4A C3A C2A 120.0(7) . . ?
C3A C4A C5A 118.0(7) . . ?
C3A C4A C7A 124.2(8) . . ?
C5A C4A C7A 117.2(8) . . ?
C6A C5A C4A 121.2(7) . . ?
C5A C6A N1A 121.5(8) . . ?
O3AA C7A N2A 121.0(9) 3_435 . ?
O3AA C7A C4A 115.2(12) 3_435 . ?
N2A C7A C4A 117.9(7) . . ?
N2A C8A C9A 115.3(10) . . ?
C10A C9A C8A 119.5(15) . . ?
C2B O1B Th1 117.6(10) . . ?
C3B O2B Th1 120.8(8) . . ?
C6B N1B C2B 123.5(12) . . ?
C6B N1B C1B 128.5(16) . . ?
C2B N1B C1B 107.9(14) . . ?
C7B N2B C8B 122(3) . . ?
O1B C2B N1B 127.0(14) . . ?
O1B C2B C3B 113.8(14) . . ?
N1B C2B C3B 117.7(12) . . ?
C4B C3B O2B 123.6(14) . . ?
C4B C3B C2B 119.3(13) . . ?
O2B C3B C2B 116.8(14) . . ?
C3B C4B C5B 121.2(14) . . ?
C3B C4B C7B 133(2) . . ?
C5B C4B C7B 105(2) . . ?
C4B C5B C6B 119.9(14) . . ?
N1B C6B C5B 118.1(13) . . ?
O3B C7B N2B 120(3) . . ?
O3B C7B C4B 125(3) . . ?
N2B C7B C4B 105(3) . . ?
C9B C8B N2B 110(3) . . ?
C10B C9B C8B 130(3) . . ?
C2C O1C Th1 113.3(7) . . ?
C3C O2C Th1 131.4(14) . . ?
C2C N1C C6C 118.6(11) . . ?
C2C N1C C1C 120.0(11) . . ?
C6C N1C C1C 121.4(11) . . ?
C7C N2C C8C 117(2) . . ?
O1C C2C N1C 115.9(11) . . ?
O1C C2C C3C 119.7(10) . . ?
N1C C2C C3C 124.2(10) . . ?
O2C C3C C2C 113.0(13) . . ?
O2C C3C C4C 128.8(14) . . ?
C2C C3C C4C 118.0(11) . . ?
C5C C4C C7C 120.8(16) . . ?
C5C C4C C3C 115.4(12) . . ?
C7C C4C C3C 123.5(19) . . ?
C4C C5C C6C 125.1(12) . . ?
C5C C6C N1C 118.2(12) . . ?
O3C C7C N2C 130(3) . . ?
O3C C7C C4C 117(3) . . ?
N2C C7C C4C 113(3) . . ?
C9C C8C N2C 110(2) . . ?
C8C C9C C10C 111(2) . . ?
C2D O1D Th1 113.4(15) . . ?
C3D O2D Th1 115.9(12) . . ?
C2D N1D C6D 118.9(13) . . ?
C2D N1D C1D 128.6(17) . . ?
C6D N1D C1D 112.5(16) . . ?
C7D N2D C8D 126(2) . . ?
O1D C2D N1D 110.0(18) . . ?
O1D C2D C3D 125.1(18) . . ?
N1D C2D C3D 121.1(13) . . ?
O2D C3D C4D 127.4(18) . . ?
O2D C3D C2D 110.7(17) . . ?
C4D C3D C2D 120.4(13) . . ?
C3D C4D C5D 117.5(12) . . ?
C3D C4D C7D 121(2) . . ?
C5D C4D C7D 121.8(18) . . ?
C6D C5D C4D 120.8(12) . . ?
C5D C6D N1D 121.0(13) . . ?
N2D C7D O3D 122(3) . . ?
N2D C7D C4D 120(3) . . ?
O3D C7D C4D 116(2) . . ?
N2D C8D C9D 112.4(19) . . ?
C10D C9D C8D 107(2) . . ?
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 O2B 2.244(7) . ?
Th1 O2C 2.349(7) . ?
Th1 O3AA 2.389(8) . ?
Th1 O1B 2.406(12) . ?
Th1 O2A 2.458(6) . ?
Th1 O1A 2.507(5) . ?
Th1 O1D 2.539(19) . ?
Th1 O2D 2.569(10) . ?
Th1 O1C 2.648(9) . ?
O1A C2A 1.313(9) . ?
O2A C3A 1.302(9) . ?
O3AA C7A 1.358(17) 3_535 ?
N1A C6A 1.383(10) . ?
N1A C2A 1.388(10) . ?
N1A C1A 1.448(12) . ?
N2A C7A 1.364(12) . ?
N2A C8A 1.451(12) . ?
C2A C3A 1.399(12) . ?
C3A C4A 1.375(10) . ?
C4A C5A 1.425(11) . ?
C4A C7A 1.466(13) . ?
C5A C6A 1.330(10) . ?
C7A O3AA 1.358(17) 3_435 ?
C8A C9A 1.520(14) . ?
C9A C10A 1.436(15) . ?
O1B C2B 1.353(19) . ?
O2B C3B 1.366(18) . ?
O3B C7B 1.17(4) . ?
N1B C6B 1.351(17) . ?
N1B C2B 1.375(17) . ?
N1B C1B 1.49(2) . ?
N2B C7B 1.40(4) . ?
N2B C8B 1.488(17) . ?
C2B C3B 1.444(16) . ?
C3B C4B 1.355(18) . ?
C4B C5B 1.39(2) . ?
C4B C7B 1.54(4) . ?
C5B C6B 1.42(2) . ?
C8B C9B 1.483(19) . ?
C9B C10B 1.46(2) . ?
O1C C2C 1.306(13) . ?
O2C C3C 1.207(19) . ?
O3C C7C 1.22(3) . ?
N1C C2C 1.356(13) . ?
N1C C6C 1.396(15) . ?
N1C C1C 1.493(16) . ?
N2C C7C 1.28(3) . ?
N2C C8C 1.451(19) . ?
C2C C3C 1.359(13) . ?
C3C C4C 1.477(15) . ?
C4C C5C 1.347(19) . ?
C4C C7C 1.46(3) . ?
C5C C6C 1.381(18) . ?
C8C C9C 1.450(19) . ?
C9C C10C 1.46(2) . ?
O1D C2D 1.24(2) . ?
O2D C3D 1.230(19) . ?
O3D C7D 1.27(3) . ?
N1D C2D 1.365(17) . ?
N1D C6D 1.381(17) . ?
N1D C1D 1.50(3) . ?
N2D C7D 1.24(3) . ?
N2D C8D 1.473(15) . ?
C2D C3D 1.405(19) . ?
C3D C4D 1.379(18) . ?
C4D C5D 1.419(18) . ?
C4D C7D 1.48(3) . ?
C5D C6D 1.366(17) . ?
C8D C9D 1.486(18) . ?
C9D C10D 1.44(2) . ?
