#------------------------------------------------------------------------------
#$Date: 2016-03-24 00:05:28 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179523 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/20/4342034.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_4342034
loop_
_publ_author_name
'Unruh, Daniel K.'
'de Groot, Joshua'
'Fairley, Melissa'
'Libo, Anna'
'Miller, Samuel'
'Forbes, Tori Z.'
_publ_section_title
;
 Interplay of Condensation and Chelation in Binary and Ternary Th(IV)
 Systems.
;
_journal_issue                   4
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1395
_journal_page_last               1404
_journal_paper_doi               10.1021/ic502313y
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C24 H32 Al8 N4 O50 Th2'
_chemical_formula_weight         1856.46
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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_date             2013-04-18T09:26:14-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                80.054(2)
_cell_angle_beta                 88.890(2)
_cell_angle_gamma                67.436(2)
_cell_formula_units_Z            2
_cell_length_a                   15.7617(12)
_cell_length_b                   17.4826(12)
_cell_length_c                   20.0679(11)
_cell_measurement_reflns_used    9949
_cell_measurement_temperature    210(2)
_cell_measurement_theta_max      24.93
_cell_measurement_theta_min      2.41
_cell_volume                     5023.1(6)
_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      210(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.037
_diffrn_reflns_av_unetI/netI     0.0337
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            78117
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.59
_exptl_absorpt_coefficient_mu    3.099
_exptl_absorpt_correction_T_max  0.7262
_exptl_absorpt_correction_T_min  0.6145
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blade
_exptl_crystal_F_000             1776
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.005
_refine_diff_density_max         0.925
_refine_diff_density_min         -0.749
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     793
_refine_ls_number_reflns         17549
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0305
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0694P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0983
_refine_ls_wR_factor_ref         0.104
_reflns_number_gt                14343
_reflns_number_total             17549
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic502313y_si_004.cif
_cod_data_source_block           Th2Al8heidi
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 4342033--4342037.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4342034
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
Th1 Th 0.073595(11) 0.717882(10) 0.389936(8) 0.02085(6) Uani 1 1 d .
Th2 Th 0.253620(11) 0.280993(10) 0.109315(8) 0.02018(6) Uani 1 1 d .
Al1 Al 0.19747(10) 0.82376(9) 0.44631(7) 0.0259(3) Uani 1 1 d .
Al2 Al 0.04062(9) 0.40382(8) 0.51634(7) 0.0199(3) Uani 1 1 d .
Al3 Al 0.13548(9) 0.49218(9) 0.42733(7) 0.0209(3) Uani 1 1 d .
Al4 Al 0.27314(9) 0.30703(9) 0.52988(7) 0.0252(3) Uani 1 1 d .
Al5 Al 0.47055(10) 0.17212(10) 0.05354(7) 0.0272(3) Uani 1 1 d .
Al6 Al 0.04128(9) 0.40348(8) 0.01453(6) 0.0185(3) Uani 1 1 d .
Al7 Al 0.12668(9) 0.50585(8) 0.07223(7) 0.0201(3) Uani 1 1 d .
Al8 Al 0.11008(10) 0.69310(9) -0.02755(7) 0.0244(3) Uani 1 1 d .
O1 O -0.0197(2) 0.41280(19) 0.59995(15) 0.0205(7) Uani 1 1 d .
O2 O 0.1673(2) 0.4822(2) 0.33653(16) 0.0297(8) Uani 1 1 d .
O3 O 0.2576(2) 0.2498(2) 0.46051(17) 0.0320(8) Uani 1 1 d .
O4 O 0.2451(2) 0.4074(2) 0.46913(16) 0.0256(7) Uani 1 1 d .
O5 O 0.0827(2) 0.41344(19) 0.43013(15) 0.0222(7) Uani 1 1 d .
O6 O 0.0757(2) 0.50164(18) 0.51349(15) 0.0199(7) Uani 1 1 d .
O7 O 0.3995(2) 0.2712(2) 0.50644(18) 0.0354(8) Uani 1 1 d .
O8 O 0.0834(2) 0.6639(2) 0.28363(17) 0.0338(8) Uani 1 1 d .
O9 O 0.3138(2) 0.7612(2) 0.41263(17) 0.0290(8) Uani 1 1 d .
O10 O -0.0047(2) 0.32333(19) 0.51050(15) 0.0222(7) Uani 1 1 d .
O11 O 0.1552(2) 0.33296(19) 0.55746(16) 0.0251(7) Uani 1 1 d .
O12 O 0.1789(2) 0.57617(19) 0.42719(16) 0.0239(7) Uani 1 1 d .
O13 O 0.1251(2) 0.8367(2) 0.37292(16) 0.0253(7) Uani 1 1 d .
O14 O 0.1697(2) 0.7296(2) 0.47449(16) 0.0270(7) Uani 1 1 d .
O15 O 0.1071(2) 0.8888(2) 0.49927(18) 0.0348(8) Uani 1 1 d .
O16 O -0.0908(2) 0.7661(2) 0.35398(16) 0.0280(7) Uani 1 1 d .
O17 O 0.3077(2) 0.3555(2) 0.59990(17) 0.0340(8) Uani 1 1 d .
O18 O 0.3111(2) 0.2011(2) 0.59092(18) 0.0357(8) Uani 1 1 d .
O19 O 0.2269(2) 0.9197(2) 0.42015(19) 0.0374(9) Uani 1 1 d .
O20 O 0.1466(2) 0.5143(2) 0.16387(16) 0.0290(8) Uani 1 1 d .
O21 O 0.2161(2) 0.3345(2) 0.21643(16) 0.0293(8) Uani 1 1 d .
O22 O 0.0910(2) 0.40970(19) 0.09857(14) 0.0207(7) Uani 1 1 d .
O23 O 0.07763(19) 0.49912(18) -0.01316(14) 0.0181(6) Uani 1 1 d .
O24 O 0.1564(2) 0.32351(19) 0.00763(15) 0.0238(7) Uani 1 1 d .
O25 O -0.0064(2) 0.41599(19) -0.07140(15) 0.0221(7) Uani 1 1 d .
O26 O 0.2409(2) 0.4224(2) 0.07178(16) 0.0255(7) Uani 1 1 d .
O27 O -0.0141(2) 0.3318(2) 0.05450(15) 0.0235(7) Uani 1 1 d .
O28 O 0.4348(2) 0.1098(2) -0.00148(17) 0.0325(8) Uani 1 1 d .
O29 O 0.4044(2) 0.1597(2) 0.12620(16) 0.0269(7) Uani 1 1 d .
O30 O 0.1277(2) 0.2329(2) 0.14535(16) 0.0272(7) Uani 1 1 d .
O31 O 0.2618(2) 0.1489(2) 0.05945(17) 0.0334(8) Uani 1 1 d .
O32 O 0.5355(2) 0.2292(2) 0.08842(18) 0.0352(8) Uani 1 1 d .
O33 O 0.3647(2) 0.2680(2) 0.02558(16) 0.0269(7) Uani 1 1 d .
O34 O 0.5792(2) 0.0727(2) 0.07707(19) 0.0406(9) Uani 1 1 d .
O35 O 0.2053(2) 0.7288(2) -0.00350(18) 0.0352(8) Uani 1 1 d .
O36 O 0.0451(2) 0.7488(2) 0.04345(16) 0.0295(8) Uani 1 1 d .
O37 O 0.1650(2) 0.59094(19) 0.03174(15) 0.0228(7) Uani 1 1 d .
O38 O 0.1884(2) 0.6451(2) -0.09834(17) 0.0348(8) Uani 1 1 d .
O39 O 0.0602(2) 0.7994(2) -0.08802(17) 0.0353(8) Uani 1 1 d .
O40 O 0.4503(3) 0.0655(2) -0.09994(18) 0.0443(10) Uani 1 1 d .
O41 O 0.2276(3) 0.3244(2) 0.32696(18) 0.0500(11) Uani 1 1 d .
O42 O 0.0837(3) 0.6714(2) 0.17290(18) 0.0543(12) Uani 1 1 d .
O43 O 0.4641(3) 0.7132(3) 0.4304(2) 0.0509(11) Uani 1 1 d .
O44 O 0.0775(3) 0.9316(3) 0.5991(2) 0.0559(12) Uani 1 1 d .
O45 O 0.0785(3) 0.1310(3) 0.1767(2) 0.0646(14) Uani 1 1 d .
O46 O -0.2263(3) 0.8678(3) 0.3205(2) 0.0622(13) Uani 1 1 d .
O47 O -0.0327(2) 0.8499(2) 0.43841(18) 0.0334(8) Uani 1 1 d .
O48 O 0.2304(2) 0.6907(2) 0.32981(19) 0.0379(9) Uani 1 1 d .
O49 O 0.3854(2) 0.3060(2) 0.16881(19) 0.0385(9) Uani 1 1 d .
O50 O 0.6493(3) 0.2740(3) 0.0735(2) 0.0614(13) Uani 1 1 d .
N1 N 0.2770(3) 0.7852(3) 0.5361(2) 0.0340(10) Uani 1 1 d .
N2 N 0.5227(3) 0.2099(3) -0.0354(2) 0.0371(11) Uani 1 1 d .
N3 N 0.0046(3) 0.8357(3) 0.2722(2) 0.0273(9) Uani 1 1 d .
N4 N 0.2785(3) 0.1626(2) 0.2269(2) 0.0265(9) Uani 1 1 d .
C1 C 0.4689(4) 0.1030(3) -0.0604(3) 0.0378(13) Uani 1 1 d .
C2 C 0.2290(4) 0.2941(3) 0.2750(2) 0.0303(11) Uani 1 1 d .
C3 C 0.3856(3) 0.7472(3) 0.4487(3) 0.0354(12) Uani 1 1 d .
C4 C 0.1375(4) 0.1622(3) 0.1784(3) 0.0373(13) Uani 1 1 d .
C5 C 0.0635(4) 0.7046(3) 0.2237(2) 0.0336(12) Uani 1 1 d .
C6 C 0.3708(4) 0.7739(4) 0.5174(3) 0.0399(13) Uani 1 1 d .
H6A H 0.4149 0.7313 0.551 0.048 Uiso 1 1 calc R
H6B H 0.3794 0.8263 0.5154 0.048 Uiso 1 1 calc R
C7 C -0.1406(4) 0.8366(4) 0.3211(3) 0.0400(13) Uani 1 1 d .
C8 C 0.0916(4) 0.9063(3) 0.3195(3) 0.0380(13) Uani 1 1 d .
H8A H 0.1391 0.9282 0.3082 0.046 Uiso 1 1 calc R
H8B H 0.0393 0.9505 0.334 0.046 Uiso 1 1 calc R
C9 C 0.6104(4) 0.2162(4) -0.0158(3) 0.0487(16) Uani 1 1 d .
H9A H 0.623 0.2572 -0.0491 0.058 Uiso 1 1 calc R
H9B H 0.6612 0.1622 -0.0133 0.058 Uiso 1 1 calc R
C10 C 0.2304(4) 0.1102(4) 0.2154(3) 0.0450(15) Uani 1 1 d .
H10A H 0.2215 0.0801 0.2586 0.054 Uiso 1 1 calc R
H10B H 0.2673 0.069 0.1889 0.054 Uiso 1 1 calc R
C11 C 0.1313(4) 0.8937(4) 0.5589(3) 0.0454(15) Uani 1 1 d .
C12 C 0.4276(4) 0.0909(3) 0.1807(3) 0.0406(14) Uani 1 1 d .
H12A H 0.4931 0.0692 0.1922 0.049 Uiso 1 1 calc R
H12B H 0.4134 0.0462 0.1674 0.049 Uiso 1 1 calc R
C13 C 0.5991(4) 0.2434(4) 0.0539(3) 0.0457(15) Uani 1 1 d .
C14 C 0.0639(5) 0.8833(4) 0.2597(3) 0.0535(17) Uani 1 1 d .
H14A H 0.1189 0.85 0.2392 0.064 Uiso 1 1 calc R
H14B H 0.0319 0.9343 0.2273 0.064 Uiso 1 1 calc R
C15 C 0.5365(4) 0.1454(4) -0.0786(3) 0.0508(16) Uani 1 1 d .
H15A H 0.599 0.1038 -0.0715 0.061 Uiso 1 1 calc R
H15B H 0.5267 0.1719 -0.126 0.061 Uiso 1 1 calc R
C16 C 0.4533(4) 0.2942(4) -0.0658(4) 0.0597(19) Uani 1 1 d .
H16A H 0.4724 0.3374 -0.0552 0.072 Uiso 1 1 calc R
H16B H 0.4509 0.299 -0.1147 0.072 Uiso 1 1 calc R
C17 C 0.2385(5) 0.2044(4) 0.2843(3) 0.0539(17) Uani 1 1 d .
H17A H 0.277 0.1732 0.3249 0.065 Uiso 1 1 calc R
H17B H 0.1783 0.2023 0.2912 0.065 Uiso 1 1 calc R
C18 C 0.2765(5) 0.7008(4) 0.5659(3) 0.0554(18) Uani 1 1 d .
H18A H 0.3312 0.6572 0.5534 0.066 Uiso 1 1 calc R
H18B H 0.2783 0.6943 0.6149 0.066 Uiso 1 1 calc R
C19 C 0.0028(5) 0.7943(4) 0.2148(3) 0.0549(17) Uani 1 1 d .
H19A H 0.0199 0.824 0.1748 0.066 Uiso 1 1 calc R
H19B H -0.0598 0.7997 0.2064 0.066 Uiso 1 1 calc R
C20 C 0.2332(4) 0.8522(4) 0.5780(3) 0.0493(16) Uani 1 1 d .
H20A H 0.2607 0.8937 0.5698 0.059 Uiso 1 1 calc R
H20B H 0.2429 0.8274 0.6258 0.059 Uiso 1 1 calc R
C21 C 0.3759(4) 0.1174(4) 0.2405(3) 0.0528(17) Uani 1 1 d .
H21A H 0.3861 0.0677 0.2747 0.063 Uiso 1 1 calc R
H21B H 0.4004 0.1527 0.2593 0.063 Uiso 1 1 calc R
C22 C -0.0891(4) 0.8888(4) 0.2832(3) 0.0525(16) Uani 1 1 d .
H22A H -0.1212 0.9186 0.24 0.063 Uiso 1 1 calc R
H22B H -0.0884 0.9303 0.3095 0.063 Uiso 1 1 calc R
C23 C 0.3645(5) 0.3081(5) -0.0423(4) 0.079(3) Uani 1 1 d .
H23A H 0.3325 0.288 -0.0715 0.095 Uiso 1 1 calc R
H23B H 0.3304 0.3682 -0.0457 0.095 Uiso 1 1 calc R
C24 C 0.1966(6) 0.6902(5) 0.5432(3) 0.075(3) Uani 1 1 d .
H24A H 0.2095 0.6306 0.5478 0.09 Uiso 1 1 calc R
H24B H 0.1462 0.7141 0.5716 0.09 Uiso 1 1 calc R
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'
Al Al 0.0645 0.0514 '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_
_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 O12 76.35(11) . .
O14 Th1 O10 80.12(10) . 2_566
O12 Th1 O10 78.36(10) . 2_566
O14 Th1 O8 140.63(12) . .
O12 Th1 O8 80.41(11) . .
O10 Th1 O8 125.51(11) 2_566 .
O14 Th1 O16 140.87(11) . .
O12 Th1 O16 127.16(10) . .
O10 Th1 O16 76.08(10) 2_566 .
O8 Th1 O16 78.22(11) . .
O14 Th1 O13 59.87(11) . .
O12 Th1 O13 121.49(10) . .
O10 Th1 O13 124.51(10) 2_566 .
O8 Th1 O13 109.41(11) . .
O16 Th1 O13 111.13(10) . .
O14 Th1 O47 76.24(11) . .
O12 Th1 O47 140.57(11) . .
O10 Th1 O47 69.45(11) 2_566 .
O8 Th1 O47 137.17(11) . .
O16 Th1 O47 66.52(11) . .
O13 Th1 O47 65.08(11) . .
O14 Th1 O48 77.30(11) . .
O12 Th1 O48 69.82(11) . .
O10 Th1 O48 144.41(11) 2_566 .
O8 Th1 O48 64.94(11) . .
O16 Th1 O48 136.63(11) . .
O13 Th1 O48 64.50(11) . .
O47 Th1 O48 129.53(11) . .
O14 Th1 O1 122.82(10) . 2_566
O12 Th1 O1 58.56(9) . 2_566
O10 Th1 O1 59.17(9) 2_566 2_566
O8 Th1 O1 66.87(10) . 2_566
O16 Th1 O1 68.62(10) . 2_566
O13 Th1 O1 176.29(9) . 2_566
O47 Th1 O1 117.51(10) . 2_566
O48 Th1 O1 112.96(10) . 2_566
O14 Th1 N3 124.12(11) . .
O12 Th1 N3 140.87(11) . .
O10 Th1 N3 133.54(11) 2_566 .
O8 Th1 N3 62.89(11) . .
O16 Th1 N3 60.40(11) . .
O13 Th1 N3 64.34(11) . .
O47 Th1 N3 78.47(11) . .
O48 Th1 N3 82.06(12) . .
O1 Th1 N3 113.05(10) 2_566 .
O14 Th1 Al1 30.14(8) . .
O12 Th1 Al1 99.40(8) . .
O10 Th1 Al1 103.59(7) 2_566 .
O8 Th1 Al1 129.18(9) . .
O16 Th1 Al1 131.19(8) . .
O13 Th1 Al1 29.73(8) . .
O47 Th1 Al1 68.01(8) . .
O48 Th1 Al1 67.52(8) . .
O1 Th1 Al1 152.84(7) 2_566 .
N3 Th1 Al1 94.05(8) . .
O14 Th1 Al2 103.00(8) . 2_566
O12 Th1 Al2 69.38(8) . 2_566
O10 Th1 Al2 27.65(7) 2_566 2_566
O8 Th1 Al2 97.87(8) . 2_566
O16 Th1 Al2 66.56(8) . 2_566
O13 Th1 Al2 151.72(8) . 2_566
O47 Th1 Al2 89.96(8) . 2_566
O48 Th1 Al2 137.79(8) . 2_566
O1 Th1 Al2 31.88(6) 2_566 2_566
N3 Th1 Al2 125.99(8) . 2_566
Al1 Th1 Al2 130.02(3) . 2_566
O33 Th2 O26 76.51(11) . .
O33 Th2 O24 79.37(11) . .
O26 Th2 O24 77.60(10) . .
O33 Th2 O21 139.33(11) . .
O26 Th2 O21 80.43(11) . .
O24 Th2 O21 127.39(11) . .
O33 Th2 O29 59.75(11) . .
O26 Th2 O29 122.34(11) . .
O24 Th2 O29 123.48(10) . .
O21 Th2 O29 108.71(11) . .
O33 Th2 O30 140.87(11) . .
O26 Th2 O30 127.29(11) . .
O24 Th2 O30 77.29(10) . .
O21 Th2 O30 79.35(11) . .
O29 Th2 O30 110.21(11) . .
O33 Th2 O49 76.65(11) . .
O26 Th2 O49 70.26(11) . .
O24 Th2 O49 143.44(11) . .
O21 Th2 O49 64.13(11) . .
O29 Th2 O49 64.82(11) . .
O30 Th2 O49 136.83(11) . .
O33 Th2 O31 75.75(11) . .
O26 Th2 O31 139.95(11) . .
O24 Th2 O31 69.34(10) . .
O21 Th2 O31 138.09(11) . .
O29 Th2 O31 64.25(10) . .
O30 Th2 O31 66.80(11) . .
O49 Th2 O31 128.97(11) . .
O33 Th2 O22 123.18(10) . .
O26 Th2 O22 58.89(10) . .
O24 Th2 O22 59.31(10) . .
O21 Th2 O22 68.35(10) . .
O29 Th2 O22 176.84(9) . .
O30 Th2 O22 68.42(10) . .
O49 Th2 O22 114.04(10) . .
O31 Th2 O22 116.99(10) . .
O33 Th2 N4 123.60(11) . .
O26 Th2 N4 141.29(11) . .
O24 Th2 N4 134.36(11) . .
O21 Th2 N4 62.96(11) . .
O29 Th2 N4 63.89(11) . .
O30 Th2 N4 60.24(11) . .
O49 Th2 N4 82.17(12) . .
O31 Th2 N4 78.67(11) . .
O22 Th2 N4 113.21(10) . .
O33 Th2 Al5 30.15(8) . .
O26 Th2 Al5 99.93(8) . .
O24 Th2 Al5 102.75(8) . .
O21 Th2 Al5 127.93(8) . .
O29 Th2 Al5 29.61(8) . .
O30 Th2 Al5 130.52(8) . .
O49 Th2 Al5 67.23(8) . .
O31 Th2 Al5 67.31(8) . .
O22 Th2 Al5 153.28(7) . .
N4 Th2 Al5 93.49(8) . .
O33 Th2 Al6 103.08(8) . .
O26 Th2 Al6 69.22(8) . .
O24 Th2 Al6 28.07(8) . .
O21 Th2 Al6 99.33(8) . .
O29 Th2 Al6 150.89(8) . .
O30 Th2 Al6 66.87(8) . .
O49 Th2 Al6 138.24(8) . .
O31 Th2 Al6 89.71(8) . .
O22 Th2 Al6 31.66(6) . .
N4 Th2 Al6 126.22(8) . .
Al5 Th2 Al6 129.86(3) . .
O13 Al1 O14 82.88(15) . .
O13 Al1 O15 99.01(16) . .
O14 Al1 O15 92.54(16) . .
O13 Al1 O19 98.71(16) . .
O14 Al1 O19 178.34(17) . .
O15 Al1 O19 86.73(17) . .
O13 Al1 O9 98.13(16) . .
O14 Al1 O9 93.97(16) . .
O15 Al1 O9 162.29(16) . .
O19 Al1 O9 86.31(16) . .
O13 Al1 N1 167.97(18) . .
O14 Al1 N1 85.17(16) . .
O15 Al1 N1 82.87(17) . .
O19 Al1 N1 93.25(17) . .
O9 Al1 N1 81.30(16) . .
O13 Al1 Th1 42.75(10) . .
O14 Al1 Th1 40.14(10) . .
O15 Al1 Th1 98.21(11) . .
O19 Al1 Th1 141.45(13) . .
O9 Al1 Th1 97.38(11) . .
N1 Al1 Th1 125.27(13) . .
O10 Al2 O5 98.07(15) . .
O10 Al2 O11 97.97(15) . .
O5 Al2 O11 94.89(15) . .
O10 Al2 O1 85.07(14) . .
O5 Al2 O1 169.90(15) . .
O11 Al2 O1 94.17(14) . .
O10 Al2 O6 94.56(14) . 2_566
O5 Al2 O6 90.91(14) . 2_566
O11 Al2 O6 165.31(15) . 2_566
O1 Al2 O6 79.24(13) . 2_566
O10 Al2 O6 172.03(15) . .
O5 Al2 O6 79.08(13) . .
O11 Al2 O6 89.73(14) . .
O1 Al2 O6 96.52(13) . .
O6 Al2 O6 78.11(14) 2_566 .
O10 Al2 Al3 136.04(11) . .
O5 Al2 Al3 37.99(10) . .
O11 Al2 Al3 87.51(11) . .
O1 Al2 Al3 138.27(11) . .
O6 Al2 Al3 88.79(10) 2_566 .
O6 Al2 Al3 41.76(9) . .
O10 Al2 Th1 37.37(10) . 2_566
O5 Al2 Th1 135.43(11) . 2_566
O11 Al2 Th1 93.03(10) . 2_566
O1 Al2 Th1 48.27(9) . 2_566
O6 Al2 Th1 92.28(9) 2_566 2_566
O6 Al2 Th1 144.79(10) . 2_566
Al3 Al2 Th1 173.39(5) . 2_566
O12 Al3 O5 175.20(16) . .
O12 Al3 O4 93.10(15) . .
O5 Al3 O4 90.25(15) . .
O12 Al3 O2 92.56(15) . .
O5 Al3 O2 90.47(15) . .
O4 Al3 O2 96.67(15) . .
O12 Al3 O1 82.73(14) . 2_566
O5 Al3 O1 93.38(14) . 2_566
O4 Al3 O1 169.35(15) . 2_566
O2 Al3 O1 93.31(14) . 2_566
O12 Al3 O6 96.91(14) . .
O5 Al3 O6 79.51(13) . .
O4 Al3 O6 92.39(14) . .
O2 Al3 O6 166.52(15) . .
O1 Al3 O6 78.46(13) 2_566 .
O12 Al3 Al2 139.10(12) . .
O5 Al3 Al2 37.74(10) . .
O4 Al3 Al2 85.98(11) . .
O2 Al3 Al2 128.21(12) . .
O1 Al3 Al2 90.76(10) 2_566 .
O6 Al3 Al2 42.44(9) . .
O11 Al4 O4 94.62(15) . .
O11 Al4 O3 94.17(16) . .
O4 Al4 O3 92.22(15) . .
O11 Al4 O18 89.48(15) . .
O4 Al4 O18 175.90(16) . .
O3 Al4 O18 87.58(16) . .
O11 Al4 O7 175.19(17) . .
O4 Al4 O7 90.19(15) . .
O3 Al4 O7 85.83(16) . .
O18 Al4 O7 85.72(16) . .
O11 Al4 O17 93.42(15) . .
O4 Al4 O17 90.34(16) . .
O3 Al4 O17 171.76(17) . .
O18 Al4 O17 89.30(16) . .
O7 Al4 O17 86.34(16) . .
O29 Al5 O33 82.60(15) . .
O29 Al5 O32 98.55(16) . .
O33 Al5 O32 95.47(16) . .
O29 Al5 O28 98.82(16) . .
O33 Al5 O28 91.69(16) . .
O32 Al5 O28 161.92(17) . .
O29 Al5 O34 99.76(17) . .
O33 Al5 O34 176.77(17) . .
O32 Al5 O34 86.38(17) . .
O28 Al5 O34 85.79(16) . .
O29 Al5 N2 167.92(19) . .
O33 Al5 N2 85.37(17) . .
O32 Al5 N2 81.54(17) . .
O28 Al5 N2 82.53(17) . .
O34 Al5 N2 92.31(18) . .
O29 Al5 Th2 42.78(10) . .
O33 Al5 Th2 39.84(10) . .
O32 Al5 Th2 98.55(12) . .
O28 Al5 Th2 97.58(11) . .
O34 Al5 Th2 142.52(13) . .
N2 Al5 Th2 125.17(14) . .
O24 Al6 O25 98.91(15) . .
O24 Al6 O27 98.08(15) . .
O25 Al6 O27 94.89(14) . .
O24 Al6 O22 84.46(14) . .
O25 Al6 O22 169.93(15) . .
O27 Al6 O22 94.01(14) . .
O24 Al6 O23 94.64(14) . .
O25 Al6 O23 91.13(14) . .
O27 Al6 O23 164.89(15) . .
O22 Al6 O23 79.10(13) . .
O24 Al6 O23 172.04(15) . 2_565
O25 Al6 O23 78.39(13) . 2_565
O27 Al6 O23 89.64(14) . 2_565
O22 Al6 O23 97.00(13) . 2_565
O23 Al6 O23 78.00(14) . 2_565
O24 Al6 Al7 136.92(11) . 2_565
O25 Al6 Al7 38.04(10) . 2_565
O27 Al6 Al7 87.31(11) . 2_565
O22 Al6 Al7 138.05(11) . 2_565
O23 Al6 Al7 88.94(10) . 2_565
O23 Al6 Al7 41.05(9) 2_565 2_565
O24 Al6 Al7 89.81(11) . .
O25 Al6 Al7 130.42(11) . .
O27 Al6 Al7 132.25(11) . .
O22 Al6 Al7 39.76(9) . .
O23 Al6 Al7 39.35(9) . .
O23 Al6 Al7 86.39(9) 2_565 .
Al7 Al6 Al7 117.65(5) 2_565 .
O24 Al6 Th2 38.04(10) . .
O25 Al6 Th2 136.95(11) . .
O27 Al6 Th2 92.53(10) . .
O22 Al6 Th2 47.09(10) . .
O23 Al6 Th2 92.49(9) . .
O23 Al6 Th2 144.08(10) 2_565 .
Al7 Al6 Th2 174.86(5) 2_565 .
Al7 Al6 Th2 66.00(4) . .
O26 Al7 O25 175.10(15) . 2_565
O26 Al7 O37 93.55(15) . .
O25 Al7 O37 90.49(14) 2_565 .
O26 Al7 O20 92.29(15) . .
O25 Al7 O20 90.01(15) 2_565 .
O37 Al7 O20 96.47(15) . .
O26 Al7 O23 97.80(14) . .
O25 Al7 O23 79.24(13) 2_565 .
O37 Al7 O23 92.37(14) . .
O20 Al7 O23 166.15(15) . .
O26 Al7 O22 82.36(14) . .
O25 Al7 O22 93.19(14) 2_565 .
O37 Al7 O22 169.42(15) . .
O20 Al7 O22 93.45(14) . .
O23 Al7 O22 78.59(13) . .
O26 Al7 Al6 140.06(12) . 2_565
O25 Al7 Al6 37.49(10) 2_565 2_565
O37 Al7 Al6 85.99(10) . 2_565
O20 Al7 Al6 127.50(12) . 2_565
O23 Al7 Al6 42.46(9) . 2_565
O22 Al7 Al6 90.89(10) . 2_565
O26 Al7 Al6 90.32(11) . .
O25 Al7 Al6 84.91(10) 2_565 .
O37 Al7 Al6 132.13(11) . .
O20 Al7 Al6 131.05(12) . .
O23 Al7 Al6 39.95(9) . .
O22 Al7 Al6 38.65(9) . .
Al6 Al7 Al6 62.35(5) 2_565 .
O27 Al8 O37 94.18(14) 2_565 .
O27 Al8 O39 89.13(15) 2_565 .
O37 Al8 O39 176.60(16) . .
O27 Al8 O36 94.36(15) 2_565 .
O37 Al8 O36 92.32(15) . .
O39 Al8 O36 88.17(16) . .
O27 Al8 O35 175.11(17) 2_565 .
O37 Al8 O35 90.66(15) . .
O39 Al8 O35 86.04(16) . .
O36 Al8 O35 84.71(16) . .
O27 Al8 O38 93.85(15) 2_565 .
O37 Al8 O38 89.64(15) . .
O39 Al8 O38 89.39(16) . .
O36 Al8 O38 171.40(16) . .
O35 Al8 O38 86.89(16) . .
Al2 O1 Al3 102.07(15) . 2_566
Al2 O1 Th1 99.84(12) . 2_566
Al3 O1 Th1 101.20(12) 2_566 2_566
Al4 O4 Al3 134.58(18) . .
Al2 O5 Al3 104.27(16) . .
Al3 O6 Al2 100.21(14) . 2_566
Al3 O6 Al2 95.80(14) . .
Al2 O6 Al2 101.89(14) 2_566 .
C5 O8 Th1 128.7(3) . .
C3 O9 Al1 117.0(3) . .
Al2 O10 Th1 114.98(14) . 2_566
Al4 O11 Al2 132.97(18) . .
Al3 O12 Th1 117.32(15) . .
C8 O13 Al1 127.9(3) . .
C8 O13 Th1 124.0(3) . .
Al1 O13 Th1 107.52(14) . .
C24 O14 Al1 114.9(3) . .
C24 O14 Th1 134.4(3) . .
Al1 O14 Th1 109.72(15) . .
C11 O15 Al1 118.8(4) . .
C7 O16 Th1 127.0(3) . .
C2 O21 Th2 128.5(3) . .
Al6 O22 Al7 101.59(14) . .
Al6 O22 Th2 101.25(13) . .
Al7 O22 Th2 101.54(12) . .
Al7 O23 Al6 100.70(14) . .
Al7 O23 Al6 96.49(13) . 2_565
Al6 O23 Al6 102.00(14) . 2_565
Al6 O24 Th2 113.89(15) . .
Al6 O25 Al7 104.48(16) . 2_565
Al7 O26 Th2 116.93(15) . .
Al8 O27 Al6 133.43(18) 2_565 .
C1 O28 Al5 118.5(3) . .
C12 O29 Al5 127.9(3) . .
C12 O29 Th2 124.3(3) . .
Al5 O29 Th2 107.62(15) . .
C4 O30 Th2 126.0(3) . .
C13 O32 Al5 119.0(4) . .
C23 O33 Al5 114.0(3) . .
C23 O33 Th2 135.3(3) . .
Al5 O33 Th2 110.01(15) . .
Al8 O37 Al7 135.05(18) . .
C6 N1 C18 108.3(5) . .
C6 N1 C20 114.9(4) . .
C18 N1 C20 114.6(5) . .
C6 N1 Al1 106.4(3) . .
C18 N1 Al1 105.7(3) . .
C20 N1 Al1 106.2(3) . .
C15 N2 C16 112.8(5) . .
C15 N2 C9 113.0(4) . .
C16 N2 C9 110.9(5) . .
C15 N2 Al5 107.2(3) . .
C16 N2 Al5 106.2(3) . .
C9 N2 Al5 106.2(3) . .
C22 N3 C14 112.1(5) . .
C22 N3 C19 108.3(5) . .
C14 N3 C19 110.8(5) . .
C22 N3 Th1 107.4(3) . .
C14 N3 Th1 107.3(3) . .
C19 N3 Th1 110.9(3) . .
C21 N4 C10 113.8(5) . .
C21 N4 C17 109.2(5) . .
C10 N4 C17 108.5(5) . .
C21 N4 Th2 107.4(3) . .
C10 N4 Th2 107.3(3) . .
C17 N4 Th2 110.5(3) . .
O40 C1 O28 124.0(5) . .
O40 C1 C15 120.4(5) . .
O28 C1 C15 115.6(5) . .
O21 C2 O41 124.7(5) . .
O21 C2 C17 117.6(4) . .
O41 C2 C17 117.4(5) . .
O43 C3 O9 123.1(5) . .
O43 C3 C6 120.1(5) . .
O9 C3 C6 116.8(4) . .
O45 C4 O30 122.9(5) . .
O45 C4 C10 120.1(5) . .
O30 C4 C10 116.6(5) . .
O42 C5 O8 123.6(5) . .
O42 C5 C19 118.5(5) . .
O8 C5 C19 117.5(5) . .
N1 C6 C3 108.6(4) . .
N1 C6 H6A 110 . .
C3 C6 H6A 110 . .
N1 C6 H6B 110 . .
C3 C6 H6B 110 . .
H6A C6 H6B 108.3 . .
O46 C7 O16 124.9(5) . .
O46 C7 C22 119.5(5) . .
O16 C7 C22 115.5(5) . .
O13 C8 C14 111.4(4) . .
O13 C8 H8A 109.3 . .
C14 C8 H8A 109.3 . .
O13 C8 H8B 109.3 . .
C14 C8 H8B 109.3 . .
H8A C8 H8B 108 . .
N2 C9 C13 107.7(4) . .
N2 C9 H9A 110.2 . .
C13 C9 H9A 110.2 . .
N2 C9 H9B 110.2 . .
C13 C9 H9B 110.2 . .
H9A C9 H9B 108.5 . .
N4 C10 C4 111.4(4) . .
N4 C10 H10A 109.4 . .
C4 C10 H10A 109.4 . .
N4 C10 H10B 109.4 . .
C4 C10 H10B 109.4 . .
H10A C10 H10B 108 . .
O44 C11 O15 124.4(5) . .
O44 C11 C20 119.7(5) . .
O15 C11 C20 115.9(5) . .
O29 C12 C21 110.4(4) . .
O29 C12 H12A 109.6 . .
C21 C12 H12A 109.6 . .
O29 C12 H12B 109.6 . .
C21 C12 H12B 109.6 . .
H12A C12 H12B 108.1 . .
O50 C13 O32 124.4(6) . .
O50 C13 C9 120.7(5) . .
O32 C13 C9 114.8(5) . .
C8 C14 N3 115.1(5) . .
C8 C14 H14A 108.5 . .
N3 C14 H14A 108.5 . .
C8 C14 H14B 108.5 . .
N3 C14 H14B 108.5 . .
H14A C14 H14B 107.5 . .
N2 C15 C1 109.3(4) . .
N2 C15 H15A 109.8 . .
C1 C15 H15A 109.8 . .
N2 C15 H15B 109.8 . .
C1 C15 H15B 109.8 . .
H15A C15 H15B 108.3 . .
C23 C16 N2 112.7(5) . .
C23 C16 H16A 109.1 . .
N2 C16 H16A 109.1 . .
C23 C16 H16B 109.1 . .
N2 C16 H16B 109.1 . .
H16A C16 H16B 107.8 . .
N4 C17 C2 113.9(5) . .
N4 C17 H17A 108.8 . .
C2 C17 H17A 108.8 . .
N4 C17 H17B 108.8 . .
C2 C17 H17B 108.8 . .
H17A C17 H17B 107.7 . .
C24 C18 N1 112.1(5) . .
C24 C18 H18A 109.2 . .
N1 C18 H18A 109.2 . .
C24 C18 H18B 109.2 . .
N1 C18 H18B 109.2 . .
H18A C18 H18B 107.9 . .
N3 C19 C5 115.2(5) . .
N3 C19 H19A 108.5 . .
C5 C19 H19A 108.5 . .
N3 C19 H19B 108.5 . .
C5 C19 H19B 108.5 . .
H19A C19 H19B 107.5 . .
N1 C20 C11 108.8(4) . .
N1 C20 H20A 109.9 . .
C11 C20 H20A 109.9 . .
N1 C20 H20B 109.9 . .
C11 C20 H20B 109.9 . .
H20A C20 H20B 108.3 . .
N4 C21 C12 114.4(5) . .
N4 C21 H21A 108.7 . .
C12 C21 H21A 108.7 . .
N4 C21 H21B 108.7 . .
C12 C21 H21B 108.7 . .
H21A C21 H21B 107.6 . .
N3 C22 C7 111.2(5) . .
N3 C22 H22A 109.4 . .
C7 C22 H22A 109.4 . .
N3 C22 H22B 109.4 . .
C7 C22 H22B 109.4 . .
H22A C22 H22B 108 . .
C16 C23 O33 113.8(6) . .
C16 C23 H23A 108.8 . .
O33 C23 H23A 108.8 . .
C16 C23 H23B 108.8 . .
O33 C23 H23B 108.8 . .
H23A C23 H23B 107.7 . .
O14 C24 C18 111.8(6) . .
O14 C24 H24A 109.3 . .
C18 C24 H24A 109.3 . .
O14 C24 H24B 109.3 . .
C18 C24 H24B 109.3 . .
H24A C24 H24B 107.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Th1 O14 2.382(3) .
Th1 O12 2.388(3) .
Th1 O10 2.389(3) 2_566
Th1 O8 2.457(3) .
Th1 O16 2.476(3) .
Th1 O13 2.476(3) .
Th1 O47 2.612(3) .
Th1 O48 2.640(3) .
Th1 O1 2.703(3) 2_566
Th1 N3 2.776(4) .
Th2 O33 2.377(3) .
Th2 O26 2.388(3) .
Th2 O24 2.406(3) .
Th2 O21 2.463(3) .
Th2 O29 2.485(3) .
Th2 O30 2.487(3) .
Th2 O49 2.628(3) .
Th2 O31 2.630(3) .
Th2 O22 2.666(3) .
Th2 N4 2.780(4) .
Al1 O13 1.809(3) .
Al1 O14 1.855(3) .
Al1 O15 1.889(4) .
Al1 O19 1.894(4) .
Al1 O9 1.919(4) .
Al1 N1 2.072(4) .
Al2 O10 1.827(3) .
Al2 O5 1.844(3) .
Al2 O11 1.862(3) .
Al2 O1 1.913(3) .
Al2 O6 1.956(3) 2_566
Al2 O6 1.981(3) .
Al3 O12 1.842(3) .
Al3 O5 1.855(3) .
Al3 O4 1.883(3) .
Al3 O2 1.900(3) .
Al3 O1 1.946(3) 2_566
Al3 O6 1.955(3) .
Al4 O11 1.835(3) .
Al4 O4 1.857(3) .
Al4 O3 1.918(4) .
Al4 O18 1.919(4) .
Al4 O7 1.921(4) .
Al4 O17 1.945(4) .
Al5 O29 1.808(3) .
Al5 O33 1.864(4) .
Al5 O32 1.894(4) .
Al5 O28 1.907(4) .
Al5 O34 1.908(4) .
Al5 N2 2.061(4) .
Al6 O24 1.837(3) .
Al6 O25 1.839(3) .
Al6 O27 1.855(3) .
Al6 O22 1.911(3) .
Al6 O23 1.958(3) .
Al6 O23 1.988(3) 2_565
Al7 O26 1.832(3) .
Al7 O25 1.861(3) 2_565
Al7 O37 1.868(3) .
Al7 O20 1.912(3) .
Al7 O23 1.934(3) .
Al7 O22 1.956(3) .
Al8 O27 1.841(3) 2_565
Al8 O37 1.864(3) .
Al8 O39 1.918(4) .
Al8 O36 1.919(4) .
Al8 O35 1.930(3) .
Al8 O38 1.948(4) .
O1 Al3 1.946(3) 2_566
O1 Th1 2.703(3) 2_566
O6 Al2 1.956(3) 2_566
O8 C5 1.264(6) .
O9 C3 1.274(6) .
O10 Th1 2.389(3) 2_566
O13 C8 1.410(6) .
O14 C24 1.423(7) .
O15 C11 1.290(7) .
O16 C7 1.251(6) .
O21 C2 1.239(6) .
O23 Al6 1.987(3) 2_565
O25 Al7 1.862(3) 2_565
O27 Al8 1.841(3) 2_565
O28 C1 1.295(6) .
O29 C12 1.415(6) .
O30 C4 1.252(6) .
O32 C13 1.285(6) .
O33 C23 1.420(7) .
O40 C1 1.217(6) .
O41 C2 1.244(6) .
O42 C5 1.236(6) .
O43 C3 1.230(6) .
O44 C11 1.240(7) .
O45 C4 1.248(6) .
O46 C7 1.246(7) .
O50 C13 1.215(7) .
N1 C6 1.465(6) .
N1 C18 1.495(7) .
N1 C20 1.501(7) .
N2 C15 1.487(7) .
N2 C16 1.490(8) .
N2 C9 1.493(7) .
N3 C22 1.448(7) .
N3 C14 1.465(7) .
N3 C19 1.468(7) .
N4 C21 1.439(7) .
N4 C10 1.441(7) .
N4 C17 1.473(7) .
C1 C15 1.521(8) .
C2 C17 1.496(8) .
C3 C6 1.517(8) .
C4 C10 1.520(8) .
C5 C19 1.472(8) .
C6 H6A 0.97 .
C6 H6B 0.97 .
C7 C22 1.543(8) .
C8 C14 1.454(8) .
C8 H8A 0.97 .
C8 H8B 0.97 .
C9 C13 1.538(8) .
C9 H9A 0.97 .
C9 H9B 0.97 .
C10 H10A 0.97 .
C10 H10B 0.97 .
C11 C20 1.512(8) .
C12 C21 1.477(8) .
C12 H12A 0.97 .
C12 H12B 0.97 .
C14 H14A 0.97 .
C14 H14B 0.97 .
C15 H15A 0.97 .
C15 H15B 0.97 .
C16 C23 1.412(9) .
C16 H16A 0.97 .
C16 H16B 0.97 .
C17 H17A 0.97 .
C17 H17B 0.97 .
C18 C24 1.434(9) .
C18 H18A 0.97 .
C18 H18B 0.97 .
C19 H19A 0.97 .
C19 H19B 0.97 .
C20 H20A 0.97 .
C20 H20B 0.97 .
C21 H21A 0.97 .
C21 H21B 0.97 .
C22 H22A 0.97 .
C22 H22B 0.97 .
C23 H23A 0.97 .
C23 H23B 0.97 .
C24 H24A 0.97 .
C24 H24B 0.97 .
