#------------------------------------------------------------------------------
#$Date: 2016-12-21 20:11:36 +0200 (Wed, 21 Dec 2016) $
#$Revision: 189309 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/02/35/7023584.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_7023584
loop_
_publ_author_name
'Fairley, Melissa'
'Unruh, Daniel K.'
'Donovan, Amy'
'Abeysinghe, Samangi'
'Forbes, Tori Z.'
_publ_section_title
;
 Synthesis and characterization of homo- and heteronuclear molecular Al3+
 and Th4+ species chelated by the ethylenediaminetetraacetate (edta)
 ligand.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13706
_journal_page_last               13714
_journal_paper_doi               10.1039/c3dt51517f
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety
'[Th4(H2O)4Al10(H2O)8(OH)28(C10H12N2O8)4]?(H2O)32 '
_chemical_formula_sum            'C40 H48 Al10 N8 O103.5 Th4'
_chemical_formula_weight         3494.82
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.314(3)
_cell_angle_beta                 95.615(3)
_cell_angle_gamma                92.473(3)
_cell_formula_units_Z            1
_cell_length_a                   9.3172(8)
_cell_length_b                   16.6099(14)
_cell_length_c                   19.5080(14)
_cell_measurement_reflns_used    9844
_cell_measurement_temperature    483(2)
_cell_measurement_theta_max      26.20
_cell_measurement_theta_min      2.46
_cell_volume                     2929.0(4)
_computing_cell_refinement       'APEX2 (Bruker AXS, 2006)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction        'APEX2 (Bruker AXS, 2006)'
_computing_molecular_graphics    'CrystalMaker v2.5.0'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      483(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_av_sigmaI/netI    0.0342
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            70550
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.55
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'Nonius Kappa CCD'
_exptl_absorpt_coefficient_mu    5.268
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6469
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            clear
_exptl_crystal_density_diffrn    1.981
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocky
_exptl_crystal_F_000             1662
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.010
_refine_diff_density_max         2.162
_refine_diff_density_min         -1.171
_refine_diff_density_rms         0.185
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     693
_refine_ls_number_reflns         11946
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0381
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0473P)²+22.2448P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0992
_refine_ls_wR_factor_ref         0.1062
_reflns_number_gt                9744
_reflns_number_total             11946
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt51517f.txt
_cod_data_source_block           p-1
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2016-12-21
;
_cod_original_formula_sum        'C40 H48 Al10 N8 O103.50 Th4'
_cod_database_code               7023584
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
_atom_site_attached_hydrogens
Th1 Th 0.47918(3) 0.367984(15) 0.144704(11) 0.01987(7) Uani 1 1 d . . . 0
Th2 Th 0.48039(3) 0.801045(14) 0.307633(12) 0.01974(7) Uani 1 1 d . . . 0
Al1 Al 0.4562(2) 0.57642(12) 0.24692(10) 0.0181(4) Uani 1 1 d . . . 0
Al2 Al 0.7247(2) 0.52567(12) 0.47163(10) 0.0172(4) Uani 1 1 d . . . 0
Al3 Al 0.6050(2) 0.45851(12) 0.32387(9) 0.0174(4) Uani 1 1 d . . . 0
Al4 Al 0.5968(2) 0.64189(12) 0.39490(10) 0.0180(4) Uani 1 1 d . . . 0
Al5 Al 0.5102(2) 0.34283(12) 0.44038(10) 0.0188(4) Uani 1 1 d . . . 0
O1 O 0.5366(5) 0.3652(3) 0.3519(2) 0.0191(9) Uani 1 1 d . . . 1
O2 O 0.6340(5) 0.5820(3) 0.5482(2) 0.0212(10) Uani 1 1 d . . . 1
O3 O 0.7809(5) 0.4668(3) 0.3821(2) 0.0190(9) Uani 1 1 d . . . 1
O4 O 0.5499(5) 0.5307(3) 0.4087(2) 0.0179(9) Uani 1 1 d . . . 1
O5 O 0.7685(5) 0.6225(3) 0.4411(2) 0.0211(10) Uani 1 1 d . . . 1
O6 O 0.5024(5) 0.5140(3) 0.1625(2) 0.0199(10) Uani 1 1 d . . . 1
O7 O 0.6571(5) 0.4227(3) 0.4854(2) 0.0199(9) Uani 1 1 d . . . 1
O8 O 0.7080(5) 0.3992(3) 0.0935(3) 0.0302(11) Uani 1 1 d . . . 2
O9 O 0.6654(5) 0.4029(3) 0.2413(2) 0.0214(10) Uani 1 1 d . . . 1
O10 O 0.4034(6) 0.3906(3) 0.0277(2) 0.0321(12) Uani 1 1 d . . . 0
O11 O 0.6566(5) 0.2585(3) 0.4218(2) 0.0250(10) Uani 1 1 d . . . 2
O12 O 0.8976(5) 0.5293(3) 0.5265(2) 0.0245(10) Uani 1 1 d . . . 2
O13 O 0.6398(5) 0.5690(3) 0.3031(2) 0.0181(9) Uani 1 1 d . . . 1
O14 O 0.4253(5) 0.6444(3) 0.3356(2) 0.0193(9) Uani 1 1 d . . . 1
O15 O 0.6604(5) 0.7362(3) 0.3701(2) 0.0223(10) Uani 1 1 d . . . 1
O16 O 0.4292(5) 0.4694(3) 0.2691(2) 0.0191(9) Uani 1 1 d . . . 1
O17 O 0.4850(5) 0.3105(3) 0.5244(2) 0.0202(10) Uani 1 1 d . . . 1
O18 O 0.2521(5) 0.5720(3) 0.2188(3) 0.0295(11) Uani 1 1 d . . . 2
O19 O 0.4980(5) 0.6757(3) 0.2226(2) 0.0219(10) Uani 1 1 d . . . 1
O20 O 0.3662(6) 0.2533(3) 0.3935(2) 0.0283(11) Uani 1 1 d . . . 2
O21 O 0.6307(6) 0.9014(3) 0.4027(3) 0.0301(11) Uani 1 1 d . . . 0
O22 O 0.3746(5) 0.2933(3) 0.2238(2) 0.0276(11) Uani 1 1 d . . . 0
O23 O 0.7202(6) 0.8116(3) 0.2561(3) 0.0325(12) Uani 1 1 d . . . 2
O24 O 0.4027(6) 0.8406(3) 0.2001(3) 0.0357(13) Uani 1 1 d . . . 0
O25 O 0.6198(6) 0.2484(3) 0.1574(3) 0.0333(12) Uani 1 1 d . . . 0
O26 O 0.2318(5) 0.4152(3) 0.1488(3) 0.0313(12) Uani 1 1 d . . . 0
O27 O 0.3812(6) 0.8057(3) 0.4182(2) 0.0278(11) Uani 1 1 d . . . 0
O28 O 0.2273(6) 0.7499(3) 0.2790(3) 0.0322(12) Uani 1 1 d . . . 0
O29 O 0.3144(8) 0.8706(3) 0.5201(3) 0.0452(16) Uani 1 1 d . . . 0
O30 O 0.3817(6) 0.3727(4) -0.0890(3) 0.0403(14) Uani 1 1 d . . . 0
O31 O 0.8512(6) 0.9624(4) 0.4258(3) 0.0453(15) Uani 1 1 d . . . 0
O32 O -0.0072(7) 0.7521(4) 0.2932(4) 0.0580(19) Uani 1 1 d . . . 0
O33 O 0.8186(7) 0.1832(4) 0.1332(3) 0.0473(15) Uani 1 1 d . . . 0
O34 O 0.2335(8) 0.2047(4) 0.2605(3) 0.058(2) Uani 1 1 d . . . 0
O35 O 0.3664(9) 0.9155(4) 0.1200(3) 0.061(2) Uani 1 1 d . . . 0
O36 O -0.0060(7) 0.4096(5) 0.1391(4) 0.071(2) Uani 1 1 d . . . 0
O37 O 0.8838(7) 0.9168(4) 0.1678(3) 0.014(2) Uiso 0.634(16) 1 d P A 1 2
O38 O 0.8416(16) 0.8577(9) 0.1528(8) 0.033(5) Uiso 0.366(16) 1 d P A 2 2
O39 O -0.020(3) 0.4097(16) -0.0877(14) 0.051(6) Uiso 0.25 1 d P . . 2
O40 O 0.919(2) 0.0352(12) 0.0636(11) 0.029(4) Uiso 0.25 1 d P . . 2
O41 O 0.8152(6) 0.3649(4) 0.5923(3) 0.0432(14) Uiso 1 1 d . . . 2
O42 O 0.1965(6) 0.4106(3) 0.3209(3) 0.0373(13) Uiso 1 1 d . . . 2
O43 O 0.6827(7) 0.1852(4) 0.2840(3) 0.0439(14) Uiso 1 1 d . . . 2
O44 O 1.0577(7) 0.6743(4) 0.6020(3) 0.0487(15) Uiso 1 1 d . . . 2
O45 O 0.2913(7) 0.1435(4) 0.4665(4) 0.0527(16) Uiso 1 1 d . . . 2
O46 O 1.0014(7) 0.5204(4) 0.3232(3) 0.0515(16) Uiso 1 1 d . . . 2
O47 O 0.9294(7) 0.3114(4) 0.2491(3) 0.0506(16) Uiso 1 1 d . . . 2
O48 O -0.0286(9) 0.1198(5) 0.2783(4) 0.068(2) Uiso 1 1 d . . . 2
O49 O 1.0035(8) 1.1085(5) 0.4238(4) 0.067(2) Uiso 1 1 d . . . 2
O50 O 0.7363(9) 0.4625(5) -0.0190(4) 0.071(2) Uiso 1 1 d . . . 2
O51 O -0.1277(8) 0.6029(5) 0.2328(4) 0.067(2) Uiso 1 1 d . . . 2
O52 O 1.0083(9) 0.2418(5) 0.5485(5) 0.078(2) Uiso 1 1 d . . . 2
O53 O 0.1536(14) 0.6536(8) 0.1166(7) 0.047(3) Uiso 0.50 1 d P . . 2
O54 O 0.1070(17) 0.8063(11) 0.0983(8) 0.066(4) Uiso 0.50 1 d P . . 2
O55 O 0.1065(17) 0.4209(10) -0.0934(8) 0.068(4) Uiso 0.50 1 d P . . 2
O56 O 0.795(4) -0.008(2) -0.0482(17) 0.072(9) Uiso 0.25 1 d P . . 2
O57 O 0.901(3) 1.0136(16) 0.1526(14) 0.052(6) Uiso 0.25 1 d P . . 2
O58 O -0.096(3) 0.237(2) -0.1109(17) 0.065(8) Uiso 0.25 1 d P . . 2
N1 N 0.5538(7) 0.9663(4) 0.2948(3) 0.0294(14) Uani 1 1 d . . . 0
N2 N 0.2754(7) 0.9163(4) 0.3453(3) 0.0276(13) Uani 1 1 d . . . 0
N3 N 0.2382(7) 0.2517(4) 0.0874(3) 0.0329(15) Uani 1 1 d . . . 0
N4 N 0.5242(8) 0.2446(4) 0.0247(3) 0.0365(16) Uani 1 1 d . . . 0
C1 C 0.1088(8) 0.3785(5) 0.1250(4) 0.0354(18) Uani 1 1 d . . . 0
C2 C 0.7322(9) 0.9495(4) 0.3913(4) 0.0302(16) Uani 1 1 d . . . 0
C3 C 0.1144(9) 0.7868(5) 0.2952(4) 0.0356(18) Uani 1 1 d . . . 0
C4 C 0.3272(8) 0.8663(4) 0.4566(4) 0.0282(16) Uani 1 1 d . . . 0
C5 C 0.4261(9) 0.3518(5) -0.0339(4) 0.0325(17) Uani 1 1 d . . . 0
C6 C 0.7063(9) 0.2131(5) 0.1148(4) 0.0325(17) Uani 1 1 d . . . 0
C7 C 0.2782(9) 0.2346(5) 0.2129(4) 0.0343(18) Uani 1 1 d . . . 0
C8 C 0.4275(10) 0.9054(5) 0.1767(4) 0.0363(19) Uani 1 1 d . . . 0
C9 C 0.6999(9) 0.9892(5) 0.3284(4) 0.0322(17) Uani 1 1 d . . . 0
H9A H 0.7126 1.0487 0.3441 0.039 Uiso 1 1 calc R . . 0
H9B H 0.7678 0.9719 0.2943 0.039 Uiso 1 1 calc R . . 0
C10 C 0.2846(10) 0.9373(5) 0.4244(4) 0.0373(19) Uani 1 1 d . . . 0
H10A H 0.3548 0.9837 0.4425 0.045 Uiso 1 1 calc R . . 0
H10B H 0.1915 0.9541 0.4385 0.045 Uiso 1 1 calc R . . 0
C11 C 0.6685(9) 0.2138(5) 0.0381(4) 0.0379(19) Uani 1 1 d . . . 0
H11A H 0.7405 0.2486 0.0234 0.046 Uiso 1 1 calc R . . 0
H11B H 0.6705 0.1583 0.0099 0.046 Uiso 1 1 calc R . . 0
C12 C 0.5374(10) 0.9688(5) 0.2188(4) 0.040(2) Uani 1 1 d . . . 0
H12A H 0.5095 1.0231 0.2139 0.048 Uiso 1 1 calc R . . 0
H12B H 0.6297 0.9601 0.2003 0.048 Uiso 1 1 calc R . . 0
C13 C 0.2181(11) 0.1980(6) 0.1377(4) 0.049(2) Uani 1 1 d . . . 0
H13A H 0.2636 0.1469 0.1218 0.059 Uiso 1 1 calc R . . 0
H13B H 0.1155 0.1843 0.1365 0.059 Uiso 1 1 calc R . . 0
C14 C 0.5149(10) 0.2785(6) -0.0395(4) 0.043(2) Uani 1 1 d . . . 0
H14A H 0.4732 0.2358 -0.0794 0.051 Uiso 1 1 calc R . . 0
H14B H 0.6117 0.2941 -0.0485 0.051 Uiso 1 1 calc R . . 0
C15 C 0.1287(9) 0.8795(5) 0.3152(5) 0.044(2) Uani 1 1 d . . . 0
H15A H 0.0999 0.9006 0.2736 0.053 Uiso 1 1 calc R . . 0
H15B H 0.0616 0.8979 0.3494 0.053 Uiso 1 1 calc R . . 0
C16 C 0.1061(9) 0.2966(6) 0.0781(5) 0.045(2) Uani 1 1 d . . . 0
H16A H 0.0919 0.3028 0.0296 0.055 Uiso 1 1 calc R . . 0
H16B H 0.0237 0.2633 0.0860 0.055 Uiso 1 1 calc R . . 0
C17 C 0.3004(8) 0.9930(5) 0.3198(4) 0.0301(16) Uani 1 1 d . . . 0
H17A H 0.2426 1.0353 0.3436 0.036 Uiso 1 1 calc R . . 0
H17B H 0.2695 0.9827 0.2696 0.036 Uiso 1 1 calc R . . 0
C18 C 0.4570(9) 1.0237(5) 0.3332(4) 0.0335(18) Uani 1 1 d . . . 0
H18A H 0.4670 1.0763 0.3194 0.040 Uiso 1 1 calc R . . 0
H18B H 0.4875 1.0331 0.3834 0.040 Uiso 1 1 calc R . . 0
C19 C 0.2643(10) 0.2003(6) 0.0173(4) 0.040(2) Uani 1 1 d . . . 0
H19A H 0.1977 0.1516 0.0057 0.048 Uiso 1 1 calc R . . 0
H19B H 0.2457 0.2318 -0.0188 0.048 Uiso 1 1 calc R . . 0
C20 C 0.4162(10) 0.1742(6) 0.0176(5) 0.048(2) Uani 1 1 d . . . 0
H20A H 0.4371 0.1471 0.0565 0.058 Uiso 1 1 calc R . . 0
H20B H 0.4247 0.1345 -0.0259 0.058 Uiso 1 1 calc R . . 0
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'
Al Al 0.0645 0.0514 '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
O6 Th1 O9 78.46(15) . .
O6 Th1 O22 124.73(15) . .
O9 Th1 O22 81.67(16) . .
O6 Th1 O10 77.36(16) . .
O9 Th1 O10 143.42(17) . .
O22 Th1 O10 134.87(17) . .
O6 Th1 O25 141.71(17) . .
O9 Th1 O25 68.25(17) . .
O22 Th1 O25 69.47(17) . .
O10 Th1 O25 119.88(17) . .
O6 Th1 O26 73.72(16) . .
O9 Th1 O26 124.10(16) . .
O22 Th1 O26 76.24(18) . .
O10 Th1 O26 73.91(17) . .
O25 Th1 O26 141.37(18) . .
O6 Th1 O8 74.74(16) . .
O9 Th1 O8 73.44(15) . .
O22 Th1 O8 144.59(17) . .
O10 Th1 O8 73.97(17) . .
O25 Th1 O8 78.00(17) . .
O26 Th1 O8 138.86(17) . .
O6 Th1 O16 58.00(13) . .
O9 Th1 O16 59.41(14) . .
O22 Th1 O16 67.42(15) . .
O10 Th1 O16 125.13(16) . .
O25 Th1 O16 114.96(15) . .
O26 Th1 O16 64.71(15) . .
O8 Th1 O16 117.17(15) . .
O6 Th1 N4 129.82(17) . .
O9 Th1 N4 119.06(18) . .
O22 Th1 N4 104.92(18) . .
O10 Th1 N4 61.22(19) . .
O25 Th1 N4 59.12(18) . .
O26 Th1 N4 116.07(18) . .
O8 Th1 N4 67.86(19) . .
O16 Th1 N4 172.16(17) . .
O6 Th1 N3 131.19(18) . .
O9 Th1 N3 142.06(17) . .
O22 Th1 N3 62.35(16) . .
O10 Th1 N3 73.71(18) . .
O25 Th1 N3 87.07(19) . .
O26 Th1 N3 60.98(18) . .
O8 Th1 N3 130.69(17) . .
O16 Th1 N3 111.78(16) . .
N4 Th1 N3 64.19(19) . .
O6 Th1 Al3 69.60(11) . .
O9 Th1 Al3 27.97(11) . .
O22 Th1 Al3 68.94(11) . .
O10 Th1 Al3 146.96(13) . .
O25 Th1 Al3 87.70(12) . .
O26 Th1 Al3 96.30(12) . .
O8 Th1 Al3 96.79(12) . .
O16 Th1 Al3 31.93(10) . .
N4 Th1 Al3 145.11(14) . .
N3 Th1 Al3 129.60(12) . .
O24 Th2 O19 78.49(17) . .
O24 Th2 O15 146.54(17) . .
O19 Th2 O15 79.30(16) . .
O24 Th2 O27 135.07(18) . .
O19 Th2 O27 123.32(16) . .
O15 Th2 O27 78.32(16) . .
O24 Th2 O28 74.70(19) . .
O19 Th2 O28 78.35(17) . .
O15 Th2 O28 124.31(17) . .
O27 Th2 O28 72.97(18) . .
O24 Th2 O21 119.25(18) . .
O19 Th2 O21 140.70(17) . .
O15 Th2 O21 67.50(16) . .
O27 Th2 O21 70.80(17) . .
O28 Th2 O21 137.94(17) . .
O24 Th2 O23 79.04(19) . .
O19 Th2 O23 72.24(17) . .
O15 Th2 O23 70.50(16) . .
O27 Th2 O23 141.82(17) . .
O28 Th2 O23 143.76(17) . .
O21 Th2 O23 77.15(17) . .
O24 Th2 N2 75.87(18) . .
O19 Th2 N2 138.54(18) . .
O15 Th2 N2 135.76(16) . .
O27 Th2 N2 62.19(17) . .
O28 Th2 N2 63.79(18) . .
O21 Th2 N2 80.68(18) . .
O23 Th2 N2 132.23(18) . .
O24 Th2 O14 125.18(16) . .
O19 Th2 O14 57.27(14) . .
O15 Th2 O14 58.33(14) . .
O27 Th2 O14 66.62(14) . .
O28 Th2 O14 66.62(16) . .
O21 Th2 O14 115.52(14) . .
O23 Th2 O14 111.69(15) . .
N2 Th2 O14 116.03(16) . .
O24 Th2 N1 61.28(18) . .
O19 Th2 N1 127.41(16) . .
O15 Th2 N1 116.64(18) . .
O27 Th2 N1 109.18(16) . .
O28 Th2 N1 117.53(18) . .
O21 Th2 N1 58.03(17) . .
O23 Th2 N1 68.25(17) . .
N2 Th2 N1 64.09(18) . .
O14 Th2 N1 173.54(15) . .
O24 Th2 Al4 148.39(13) . .
O19 Th2 Al4 69.95(11) . .
O15 Th2 Al4 27.43(11) . .
O27 Th2 Al4 66.41(12) . .
O28 Th2 Al4 96.88(13) . .
O21 Th2 Al4 87.67(12) . .
O23 Th2 Al4 92.53(12) . .
N2 Th2 Al4 128.33(12) . .
O14 Th2 Al4 31.41(10) . .
N1 Th2 Al4 142.98(14) . .
O19 Al1 O6 93.6(2) . .
O19 Al1 O14 84.2(2) . .
O6 Al1 O14 175.1(2) . .
O19 Al1 O18 95.6(2) . .
O6 Al1 O18 95.7(2) . .
O14 Al1 O18 88.8(2) . .
O19 Al1 O16 174.7(2) . .
O6 Al1 O16 82.7(2) . .
O14 Al1 O16 99.2(2) . .
O18 Al1 O16 88.6(2) . .
O19 Al1 O13 98.5(2) . .
O6 Al1 O13 96.9(2) . .
O14 Al1 O13 79.19(19) . .
O18 Al1 O13 160.4(2) . .
O16 Al1 O13 78.2(2) . .
O12 Al2 O5 95.0(2) . .
O12 Al2 O7 95.0(2) . .
O5 Al2 O7 168.8(2) . .
O12 Al2 O2 92.4(2) . .
O5 Al2 O2 93.1(2) . .
O7 Al2 O2 91.6(2) . .
O12 Al2 O3 98.9(2) . .
O5 Al2 O3 86.3(2) . .
O7 Al2 O3 87.1(2) . .
O2 Al2 O3 168.7(2) . .
O12 Al2 O4 173.9(2) . .
O5 Al2 O4 79.0(2) . .
O7 Al2 O4 90.8(2) . .
O2 Al2 O4 89.3(2) . .
O3 Al2 O4 79.41(19) . .
O12 Al2 Al4 132.30(18) . .
O5 Al2 Al4 37.80(15) . .
O7 Al2 Al4 132.69(17) . .
O2 Al2 Al4 85.53(15) . .
O3 Al2 Al4 87.07(15) . .
O4 Al2 Al4 42.02(14) . .
O12 Al2 Al3 137.76(17) . .
O5 Al2 Al3 85.23(15) . .
O7 Al2 Al3 83.92(15) . .
O2 Al2 Al3 129.78(17) . .
O3 Al2 Al3 38.87(14) . .
O4 Al2 Al3 41.00(13) . .
Al4 Al2 Al3 63.28(6) . .
O9 Al3 O1 96.0(2) . .
O9 Al3 O3 98.4(2) . .
O1 Al3 O3 92.9(2) . .
O9 Al3 O16 86.5(2) . .
O1 Al3 O16 94.5(2) . .
O3 Al3 O16 170.6(2) . .
O9 Al3 O4 172.6(2) . .
O1 Al3 O4 91.4(2) . .
O3 Al3 O4 81.01(19) . .
O16 Al3 O4 93.1(2) . .
O9 Al3 O13 94.2(2) . .
O1 Al3 O13 167.2(2) . .
O3 Al3 O13 93.2(2) . .
O16 Al3 O13 78.4(2) . .
O4 Al3 O13 78.48(19) . .
O9 Al3 Al2 138.78(18) . .
O1 Al3 Al2 88.05(15) . .
O3 Al3 Al2 40.35(14) . .
O16 Al3 Al2 134.23(16) . .
O4 Al3 Al2 41.14(14) . .
O13 Al3 Al2 89.40(14) . .
O9 Al3 Th1 37.73(15) . .
O1 Al3 Th1 90.79(14) . .
O3 Al3 Th1 136.12(15) . .
O16 Al3 Th1 49.53(13) . .
O4 Al3 Th1 142.61(15) . .
O13 Al3 Th1 92.52(14) . .
Al2 Al3 Th1 176.15(8) . .
O15 Al4 O5 96.9(2) . .
O15 Al4 O17 98.8(2) . 2_666
O5 Al4 O17 95.8(2) . 2_666
O15 Al4 O14 87.2(2) . .
O5 Al4 O14 169.8(2) . .
O17 Al4 O14 92.8(2) 2_666 .
O15 Al4 O4 169.7(2) . .
O5 Al4 O4 79.9(2) . .
O17 Al4 O4 91.4(2) 2_666 .
O14 Al4 O4 94.4(2) . .
O15 Al4 O13 93.0(2) . .
O5 Al4 O13 92.2(2) . .
O17 Al4 O13 164.9(2) 2_666 .
O14 Al4 O13 78.22(19) . .
O4 Al4 O13 77.40(18) . .
O15 Al4 Al2 135.67(18) . .
O5 Al4 Al2 38.76(15) . .
O17 Al4 Al2 88.49(16) 2_666 .
O14 Al4 Al2 136.36(17) . .
O4 Al4 Al2 41.99(14) . .
O13 Al4 Al2 89.72(14) . .
O15 Al4 Th2 37.26(15) . .
O5 Al4 Th2 134.14(17) . .
O17 Al4 Th2 91.72(15) 2_666 .
O14 Al4 Th2 50.80(14) . .
O4 Al4 Th2 145.15(15) . .
O13 Al4 Th2 91.91(14) . .
Al2 Al4 Th2 172.82(8) . .
O17 Al5 O2 93.3(2) . 2_666
O17 Al5 O7 91.8(2) . .
O2 Al5 O7 93.2(2) 2_666 .
O17 Al5 O1 174.8(2) . .
O2 Al5 O1 90.5(2) 2_666 .
O7 Al5 O1 91.5(2) . .
O17 Al5 O20 87.2(2) . .
O2 Al5 O20 90.8(2) 2_666 .
O7 Al5 O20 176.0(2) . .
O1 Al5 O20 89.2(2) . .
O17 Al5 O11 88.8(2) . .
O2 Al5 O11 176.0(2) 2_666 .
O7 Al5 O11 90.1(2) . .
O1 Al5 O11 87.2(2) . .
O20 Al5 O11 86.0(2) . .
Al3 O1 Al5 133.2(3) . .
Al5 O2 Al2 135.4(3) 2_666 .
Al3 O3 Al2 100.8(2) . .
Al3 O4 Al2 97.9(2) . .
Al3 O4 Al4 103.6(2) . .
Al2 O4 Al4 96.0(2) . .
Al4 O5 Al2 103.4(2) . .
Al1 O6 Th1 118.2(2) . .
Al5 O7 Al2 135.1(3) . .
Al3 O9 Th1 114.3(2) . .
C5 O10 Th1 131.8(5) . .
Al1 O13 Al3 99.7(2) . .
Al1 O13 Al4 97.9(2) . .
Al3 O13 Al4 100.2(2) . .
Al4 O14 Al1 104.7(2) . .
Al4 O14 Th2 97.79(19) . .
Al1 O14 Th2 99.94(18) . .
Al4 O15 Th2 115.3(2) . .
Al3 O16 Al1 103.8(2) . .
Al3 O16 Th1 98.55(18) . .
Al1 O16 Th1 100.90(17) . .
Al4 O17 Al5 133.7(3) 2_666 .
Al1 O19 Th2 118.6(2) . .
C2 O21 Th2 123.5(4) . .
C7 O22 Th1 131.9(4) . .
C8 O24 Th2 133.3(5) . .
C6 O25 Th1 126.4(5) . .
C1 O26 Th1 131.9(5) . .
C4 O27 Th2 128.1(4) . .
C3 O28 Th2 129.0(5) . .
O55 O39 O53 142(2) . 2_565
C9 N1 C18 107.7(6) . .
C9 N1 C12 113.0(6) . .
C18 N1 C12 110.0(6) . .
C9 N1 Th2 107.7(4) . .
C18 N1 Th2 109.7(4) . .
C12 N1 Th2 108.7(4) . .
C17 N2 C15 108.1(6) . .
C17 N2 C10 109.0(6) . .
C15 N2 C10 109.8(7) . .
C17 N2 Th2 112.9(4) . .
C15 N2 Th2 109.6(4) . .
C10 N2 Th2 107.4(4) . .
C13 N3 C16 109.4(7) . .
C13 N3 C19 109.9(7) . .
C16 N3 C19 108.9(6) . .
C13 N3 Th1 108.3(5) . .
C16 N3 Th1 109.6(5) . .
C19 N3 Th1 110.9(5) . .
C14 N4 C11 110.6(6) . .
C14 N4 C20 111.4(7) . .
C11 N4 C20 107.3(7) . .
C14 N4 Th1 110.8(5) . .
C11 N4 Th1 107.8(4) . .
C20 N4 Th1 108.8(5) . .
O36 C1 O26 122.7(8) . .
O36 C1 C16 119.9(7) . .
O26 C1 C16 117.4(7) . .
O31 C2 O21 124.2(7) . .
O31 C2 C9 120.0(7) . .
O21 C2 C9 115.7(7) . .
O32 C3 O28 125.0(8) . .
O32 C3 C15 117.8(7) . .
O28 C3 C15 117.2(7) . .
O29 C4 O27 122.9(7) . .
O29 C4 C10 118.8(6) . .
O27 C4 C10 118.2(6) . .
O30 C5 O10 123.8(8) . .
O30 C5 C14 118.1(7) . .
O10 C5 C14 118.1(7) . .
O33 C6 O25 124.3(7) . .
O33 C6 C11 119.5(7) . .
O25 C6 C11 116.0(7) . .
O34 C7 O22 123.6(7) . .
O34 C7 C13 118.6(7) . .
O22 C7 C13 117.8(6) . .
O35 C8 O24 122.4(8) . .
O35 C8 C12 120.0(8) . .
O24 C8 C12 117.6(7) . .
N1 C9 C2 111.4(6) . .
N1 C9 H9A 109.3 . .
C2 C9 H9A 109.3 . .
N1 C9 H9B 109.3 . .
C2 C9 H9B 109.3 . .
H9A C9 H9B 108.0 . .
C4 C10 N2 112.6(6) . .
C4 C10 H10A 109.1 . .
N2 C10 H10A 109.1 . .
C4 C10 H10B 109.1 . .
N2 C10 H10B 109.1 . .
H10A C10 H10B 107.8 . .
N4 C11 C6 112.1(6) . .
N4 C11 H11A 109.2 . .
C6 C11 H11A 109.2 . .
N4 C11 H11B 109.2 . .
C6 C11 H11B 109.2 . .
H11A C11 H11B 107.9 . .
C8 C12 N1 112.4(7) . .
C8 C12 H12A 109.1 . .
N1 C12 H12A 109.1 . .
C8 C12 H12B 109.1 . .
N1 C12 H12B 109.1 . .
H12A C12 H12B 107.9 . .
N3 C13 C7 115.0(7) . .
N3 C13 H13A 108.5 . .
C7 C13 H13A 108.5 . .
N3 C13 H13B 108.5 . .
C7 C13 H13B 108.5 . .
H13A C13 H13B 107.5 . .
N4 C14 C5 112.9(6) . .
N4 C14 H14A 109.0 . .
C5 C14 H14A 109.0 . .
N4 C14 H14B 109.0 . .
C5 C14 H14B 109.0 . .
H14A C14 H14B 107.8 . .
N2 C15 C3 115.4(7) . .
N2 C15 H15A 108.4 . .
C3 C15 H15A 108.4 . .
N2 C15 H15B 108.4 . .
C3 C15 H15B 108.4 . .
H15A C15 H15B 107.5 . .
C1 C16 N3 114.7(7) . .
C1 C16 H16A 108.6 . .
N3 C16 H16A 108.6 . .
C1 C16 H16B 108.6 . .
N3 C16 H16B 108.6 . .
H16A C16 H16B 107.6 . .
N2 C17 C18 111.7(6) . .
N2 C17 H17A 109.3 . .
C18 C17 H17A 109.3 . .
N2 C17 H17B 109.3 . .
C18 C17 H17B 109.3 . .
H17A C17 H17B 107.9 . .
N1 C18 C17 113.7(6) . .
N1 C18 H18A 108.8 . .
C17 C18 H18A 108.8 . .
N1 C18 H18B 108.8 . .
C17 C18 H18B 108.8 . .
H18A C18 H18B 107.7 . .
C20 C19 N3 111.6(6) . .
C20 C19 H19A 109.3 . .
N3 C19 H19A 109.3 . .
C20 C19 H19B 109.3 . .
N3 C19 H19B 109.3 . .
H19A C19 H19B 108.0 . .
N4 C20 C19 112.7(8) . .
N4 C20 H20A 109.0 . .
C19 C20 H20A 109.0 . .
N4 C20 H20B 109.0 . .
C19 C20 H20B 109.0 . .
H20A C20 H20B 107.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Th1 O6 2.373(5) .
Th1 O9 2.389(4) .
Th1 O22 2.424(5) .
Th1 O10 2.435(5) .
Th1 O25 2.469(5) .
Th1 O26 2.470(5) .
Th1 O8 2.522(5) .
Th1 O16 2.737(4) .
Th1 N4 2.843(6) .
Th1 N3 2.870(6) .
Th1 Al3 3.5575(19) .
Th2 O24 2.384(5) .
Th2 O19 2.391(4) .
Th2 O15 2.402(5) .
Th2 O27 2.416(5) .
Th2 O28 2.441(5) .
Th2 O21 2.480(5) .
Th2 O23 2.553(5) .
Th2 N2 2.800(6) .
Th2 O14 2.806(4) .
Th2 N1 2.869(6) .
Th2 Al4 3.5873(19) .
Al1 O19 1.847(5) .
Al1 O6 1.850(5) .
Al1 O14 1.908(5) .
Al1 O18 1.921(5) .
Al1 O16 1.930(5) .
Al1 O13 1.963(5) .
Al2 O12 1.837(5) .
Al2 O5 1.873(5) .
Al2 O7 1.878(5) .
Al2 O2 1.881(5) .
Al2 O3 1.943(5) .
Al2 O4 1.958(5) .
Al2 Al4 2.910(3) .
Al2 Al3 2.948(3) .
Al3 O9 1.831(5) .
Al3 O1 1.857(5) .
Al3 O3 1.883(5) .
Al3 O16 1.902(5) .
Al3 O4 1.952(5) .
Al3 O13 1.983(5) .
Al4 O15 1.828(5) .
Al4 O5 1.834(5) .
Al4 O17 1.855(5) 2_666
Al4 O14 1.887(5) .
Al4 O4 1.959(5) .
Al4 O13 2.022(5) .
Al5 O17 1.863(5) .
Al5 O2 1.871(5) 2_666
Al5 O7 1.876(5) .
Al5 O1 1.878(5) .
Al5 O20 1.963(5) .
Al5 O11 2.000(5) .
O2 Al5 1.871(5) 2_666
O10 C5 1.278(8) .
O17 Al4 1.855(5) 2_666
O21 C2 1.278(9) .
O22 C7 1.265(9) .
O24 C8 1.276(10) .
O25 C6 1.283(9) .
O26 C1 1.272(9) .
O27 C4 1.273(8) .
O28 C3 1.273(9) .
O29 C4 1.243(9) .
O30 C5 1.237(9) .
O31 C2 1.225(10) .
O32 C3 1.242(10) .
O33 C6 1.232(10) .
O34 C7 1.240(9) .
O35 C8 1.240(10) .
O36 C1 1.237(10) .
O37 O57 1.70(3) .
O39 O55 1.20(3) .
O39 O53 1.57(3) 2_565
O53 O39 1.57(3) 2_565
O54 O58 0.82(3) 2_565
O58 O54 0.82(3) 2_565
N1 C9 1.449(10) .
N1 C18 1.478(10) .
N1 C12 1.485(9) .
N2 C17 1.480(9) .
N2 C15 1.485(11) .
N2 C10 1.502(9) .
N3 C13 1.480(10) .
N3 C16 1.483(11) .
N3 C19 1.497(9) .
N4 C14 1.476(10) .
N4 C11 1.477(11) .
N4 C20 1.483(11) .
C1 C16 1.466(12) .
C2 C9 1.524(11) .
C3 C15 1.501(12) .
C4 C10 1.500(10) .
C5 C14 1.493(12) .
C6 C11 1.506(11) .
C7 C13 1.506(11) .
C8 C12 1.485(12) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C17 C18 1.504(11) .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C19 C20 1.497(13) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
