#------------------------------------------------------------------------------
#$Date: 2016-12-21 20:11:36 +0200 (Wed, 21 Dec 2016) $
#$Revision: 189309 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/02/35/7023583.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_7023583
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_sum            'C20 H24 Al6 N8 O67 Th2'
_chemical_formula_weight         2074.43
_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_method           SHELXL-97
_cell_angle_alpha                73.012(4)
_cell_angle_beta                 87.411(4)
_cell_angle_gamma                75.717(4)
_cell_formula_units_Z            1
_cell_length_a                   10.9899(12)
_cell_length_b                   11.6107(12)
_cell_length_c                   14.3350(17)
_cell_measurement_reflns_used    5979
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.80
_cell_measurement_theta_min      2.39
_cell_volume                     1694.6(3)
_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_publication_material  'enCIFer 1.4'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'φ and ω scans'
_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  0.0650
_diffrn_reflns_av_sigmaI/netI    0.0531
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            32516
_diffrn_reflns_theta_full        25.09
_diffrn_reflns_theta_max         25.09
_diffrn_reflns_theta_min         2.49
_exptl_absorpt_coefficient_mu    4.600
_exptl_absorpt_correction_T_max  0.9774
_exptl_absorpt_correction_T_min  0.7698
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            clear
_exptl_crystal_density_diffrn    2.033
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocky
_exptl_crystal_F_000             994
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.967
_refine_diff_density_min         -1.296
_refine_diff_density_rms         0.177
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     463
_refine_ls_number_reflns         5989
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0369
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0505P)²+3.4849P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0889
_refine_ls_wR_factor_ref         0.0958
_reflns_number_gt                5034
_reflns_number_total             5989
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt51517f.txt
_cod_data_source_block           th2al6
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2016-12-21

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7023583
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_attached_hydrogens
Th1 Th 0.29193(2) 0.30672(2) 0.323060(19) 0.01682(9) Uani 1 1 d . 0
Al1 Al 0.01512(17) 0.48456(17) 0.39829(14) 0.0155(4) Uani 1 1 d . 0
Al2 Al 0.23050(17) 0.39111(18) 0.54638(15) 0.0162(4) Uani 1 1 d . 0
Al3 Al 0.14940(19) 0.27852(19) 0.78821(15) 0.0195(4) Uani 1 1 d . 0
O1 O 0.1891(4) 0.4830(4) 0.4088(3) 0.0155(10) Uani 1 1 d . 1
O2 O 0.2467(4) 0.2876(4) 0.6778(3) 0.0217(10) Uani 1 1 d . 1
O3 O 0.2980(4) 0.2629(4) 0.4955(3) 0.0184(10) Uani 1 1 d . 1
O4 O 0.1497(4) 0.5290(4) 0.5857(3) 0.0169(10) Uani 1 1 d . 1
O5 O -0.0114(4) 0.6063(4) 0.2791(3) 0.0193(10) Uani 1 1 d . 1
O6 O 0.0727(4) 0.3517(4) 0.3497(3) 0.0185(10) Uani 1 1 d . 1
O7 O 0.0947(5) 0.1401(4) 0.7732(4) 0.0295(12) Uani 1 1 d . 2
O8 O 0.2177(4) 0.4011(4) 0.8217(4) 0.0252(11) Uani 1 1 d . 2
O9 O 0.1855(4) 0.2785(4) 0.1870(4) 0.0263(11) Uani 1 1 d . 0
O10 O 0.4962(4) 0.1682(4) 0.3856(4) 0.0255(11) Uani 1 1 d . 0
O11 O -0.0547(4) 0.6118(4) 0.4638(3) 0.0161(10) Uani 1 1 d . 1
O12 O 0.4351(4) 0.4334(4) 0.3295(4) 0.0239(11) Uani 1 1 d . 0
O13 O 0.6093(5) 0.5004(5) 0.2953(4) 0.0322(13) Uani 1 1 d . 0
O14 O 0.3873(4) 0.4311(4) 0.5489(3) 0.0219(11) Uani 1 1 d . 2
O15 O 0.2279(5) 0.0998(4) 0.3953(4) 0.0272(11) Uani 1 1 d . 2
O16 O 0.2057(4) 0.5084(4) 0.2036(3) 0.0230(11) Uani 1 1 d . 0
O17 O 0.1702(5) 0.6325(6) 0.0520(4) 0.0444(16) Uani 1 1 d . 0
O18 O 0.0563(4) 0.2654(4) 0.9071(4) 0.0270(11) Uani 1 1 d . 2
O19 O 0.2820(5) 0.1527(5) 0.8692(4) 0.0316(13) Uani 1 1 d . 2
O20 O 0.1291(6) 0.1778(5) 0.0937(4) 0.0416(15) Uani 1 1 d . 0
O21 O 0.6361(5) -0.0140(5) 0.4353(4) 0.0385(14) Uani 1 1 d . 0
O22 O 0.5169(6) 0.2208(6) 0.7590(5) 0.0457(15) Uani 1 1 d . 0
O23 O 0.6631(6) 0.2358(6) 0.8466(5) 0.0578(18) Uani 1 1 d . 0
O24 O -0.0234(8) 0.1472(9) 0.3269(6) 0.082(3) Uani 1 1 d . 0
O25 O -0.1880(9) 0.2505(8) 0.3792(9) 0.103(3) Uani 1 1 d . 0
O26 O -0.1148(12) 0.0570(10) 0.4504(9) 0.133(4) Uani 1 1 d . 0
O27 O 0.4986(6) 0.1858(8) 0.9140(5) 0.065(2) Uani 1 1 d . 0
O28 O 0.6032(6) 0.2578(6) 0.5124(5) 0.0492(16) Uani 1 1 d . 2
O29 O 0.0537(6) 0.5578(6) 0.8980(5) 0.0541(18) Uani 1 1 d . 2
O30 O -0.0116(5) 0.1674(5) 0.6024(4) 0.0387(14) Uani 1 1 d . 2
O31 O 0.2452(5) 0.7186(5) 0.3457(4) 0.0425(15) Uani 1 1 d . 2
O32 O 0.2421(7) -0.0694(6) 0.9620(6) 0.070(2) Uani 1 1 d . 2
O33 O -0.1793(10) 0.2053(10) 1.1453(8) 0.037(3) Uiso 0.50 1 d P 2
O34A O -0.0293(16) 0.0093(15) 0.9101(12) 0.063(4) Uiso 0.50 1 d P 2
O34B O -0.0807(15) 0.0554(14) 0.8804(11) 0.057(4) Uiso 0.50 1 d P 2
N1 N 0.4094(6) 0.1152(5) 0.2372(4) 0.0271(14) Uani 1 1 d . 0
N2 N 0.4360(5) 0.3777(5) 0.1577(4) 0.0227(13) Uani 1 1 d . 0
N3 N 0.5578(6) 0.2162(6) 0.8384(6) 0.0374(17) Uani 1 1 d . 0
N4 N -0.1115(10) 0.1548(9) 0.3811(9) 0.075(3) Uani 1 1 d . 0
C1 C 0.5450(7) 0.0563(7) 0.3836(5) 0.0260(17) Uani 1 1 d . 0
C2 C 0.5293(6) 0.4479(6) 0.2792(5) 0.0217(15) Uani 1 1 d . 0
C3 C 0.2013(7) 0.1861(7) 0.1540(5) 0.0262(17) Uani 1 1 d . 0
C4 C 0.4829(7) 0.0102(7) 0.3149(6) 0.0318(18) Uani 1 1 d . 0
H4A H 0.5465 -0.0418 0.2857 0.038 Uiso 1 1 calc R 0
H4B H 0.4278 -0.0398 0.3510 0.038 Uiso 1 1 calc R 0
C5 C 0.2374(7) 0.5487(7) 0.1170(6) 0.0275(17) Uani 1 1 d . 0
C6 C 0.3128(7) 0.0789(7) 0.1934(6) 0.0325(19) Uani 1 1 d . 0
H6A H 0.2849 0.0137 0.2421 0.039 Uiso 1 1 calc R 0
H6B H 0.3488 0.0458 0.1408 0.039 Uiso 1 1 calc R 0
C7 C 0.4602(8) 0.2855(8) 0.1031(6) 0.039(2) Uani 1 1 d . 0
H7A H 0.5248 0.3025 0.0563 0.047 Uiso 1 1 calc R 0
H7B H 0.3843 0.2947 0.0667 0.047 Uiso 1 1 calc R 0
C8 C 0.5007(9) 0.1555(7) 0.1654(7) 0.042(2) Uani 1 1 d . 0
H8A H 0.5183 0.1012 0.1237 0.050 Uiso 1 1 calc R 0
H8B H 0.5784 0.1457 0.1996 0.050 Uiso 1 1 calc R 0
C9 C 0.5523(8) 0.3914(9) 0.1944(6) 0.039(2) Uani 1 1 d . 0
H9A H 0.5902 0.4439 0.1419 0.047 Uiso 1 1 calc R 0
H9B H 0.6109 0.3106 0.2157 0.047 Uiso 1 1 calc R 0
C10 C 0.3704(8) 0.4987(8) 0.0924(6) 0.042(2) Uani 1 1 d . 0
H10A H 0.3704 0.4917 0.0266 0.051 Uiso 1 1 calc R 0
H10B H 0.4180 0.5588 0.0923 0.051 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 O3 81.01(15) . .
O6 Th1 O12 126.99(15) . .
O3 Th1 O12 83.66(16) . .
O6 Th1 O10 145.04(17) . .
O3 Th1 O10 71.58(15) . .
O12 Th1 O10 71.80(16) . .
O6 Th1 O16 75.01(15) . .
O3 Th1 O16 126.88(15) . .
O12 Th1 O16 74.79(16) . .
O10 Th1 O16 139.27(16) . .
O6 Th1 O9 71.99(16) . .
O3 Th1 O9 143.17(16) . .
O12 Th1 O9 132.71(17) . .
O10 Th1 O9 119.68(15) . .
O16 Th1 O9 69.78(16) . .
O6 Th1 O15 71.53(15) . .
O3 Th1 O15 72.70(15) . .
O12 Th1 O15 147.60(16) . .
O10 Th1 O15 79.76(16) . .
O16 Th1 O15 137.35(16) . .
O9 Th1 O15 75.22(16) . .
O6 Th1 O1 60.21(14) . .
O3 Th1 O1 59.07(13) . .
O12 Th1 O1 68.35(14) . .
O10 Th1 O1 118.28(14) . .
O16 Th1 O1 67.86(14) . .
O9 Th1 O1 122.03(14) . .
O15 Th1 O1 114.52(14) . .
O6 Th1 N2 132.88(16) . .
O3 Th1 N2 141.46(16) . .
O12 Th1 N2 61.95(16) . .
O10 Th1 N2 80.98(17) . .
O16 Th1 N2 62.90(16) . .
O9 Th1 N2 74.30(17) . .
O15 Th1 N2 128.86(16) . .
O1 Th1 N2 116.37(15) . .
O6 Th1 N1 121.39(16) . .
O3 Th1 N1 119.15(16) . .
O12 Th1 N1 110.42(17) . .
O10 Th1 N1 59.48(16) . .
O16 Th1 N1 113.84(16) . .
O9 Th1 N1 60.22(16) . .
O15 Th1 N1 65.39(17) . .
O1 Th1 N1 177.75(15) . .
N2 Th1 N1 63.96(17) . .
O6 Th1 Al1 28.17(11) . .
O3 Th1 Al1 70.42(11) . .
O12 Th1 Al1 99.15(11) . .
O10 Th1 Al1 141.68(12) . .
O16 Th1 Al1 66.12(11) . .
O9 Th1 Al1 94.21(11) . .
O15 Th1 Al1 93.54(11) . .
O1 Th1 Al1 32.25(10) . .
N2 Th1 Al1 128.62(12) . .
N1 Th1 Al1 149.47(13) . .
O6 Al1 O5 96.8(2) . .
O6 Al1 O4 96.9(2) . 2_566
O5 Al1 O4 96.6(2) . 2_566
O6 Al1 O1 85.4(2) . .
O5 Al1 O1 94.0(2) . .
O4 Al1 O1 168.7(2) 2_566 .
O6 Al1 O11 172.7(2) . .
O5 Al1 O11 89.5(2) . .
O4 Al1 O11 78.69(19) 2_566 .
O1 Al1 O11 97.86(19) . .
O6 Al1 O11 95.3(2) . 2_566
O5 Al1 O11 165.4(2) . 2_566
O4 Al1 O11 90.0(2) 2_566 2_566
O1 Al1 O11 78.83(19) . 2_566
O11 Al1 O11 79.0(2) . 2_566
O6 Al1 Al2 134.72(17) . 2_566
O5 Al1 Al2 87.54(15) . 2_566
O4 Al1 Al2 38.05(14) 2_566 2_566
O1 Al1 Al2 139.42(16) . 2_566
O11 Al1 Al2 41.57(13) . 2_566
O11 Al1 Al2 89.71(14) 2_566 2_566
O6 Al1 Th1 37.60(14) . .
O5 Al1 Th1 93.40(15) . .
O4 Al1 Th1 134.31(15) 2_566 .
O1 Al1 Th1 48.15(13) . .
O11 Al1 Th1 145.99(15) . .
O11 Al1 Th1 91.24(13) 2_566 .
Al2 Al1 Th1 172.32(8) 2_566 .
O3 Al2 O4 173.5(2) . .
O3 Al2 O14 92.6(2) . .
O4 Al2 O14 90.8(2) . .
O3 Al2 O2 94.0(2) . .
O4 Al2 O2 91.2(2) . .
O14 Al2 O2 94.5(2) . .
O3 Al2 O11 97.1(2) . 2_566
O4 Al2 O11 78.77(19) . 2_566
O14 Al2 O11 167.8(2) . 2_566
O2 Al2 O11 92.2(2) . 2_566
O3 Al2 O1 82.7(2) . .
O4 Al2 O1 91.5(2) . .
O14 Al2 O1 95.7(2) . .
O2 Al2 O1 169.4(2) . .
O11 Al2 O1 78.31(19) 2_566 .
O3 Al2 Al1 138.63(17) . 2_566
O4 Al2 Al1 38.00(14) . 2_566
O14 Al2 Al1 128.69(17) . 2_566
O2 Al2 Al1 85.52(15) . 2_566
O11 Al2 Al1 41.71(13) 2_566 2_566
O1 Al2 Al1 90.28(14) . 2_566
O5 Al3 O2 93.8(2) 2_566 .
O5 Al3 O7 93.5(2) 2_566 .
O2 Al3 O7 92.3(2) . .
O5 Al3 O19 174.0(2) 2_566 .
O2 Al3 O19 91.9(2) . .
O7 Al3 O19 84.4(2) . .
O5 Al3 O18 89.1(2) 2_566 .
O2 Al3 O18 177.0(2) . .
O7 Al3 O18 88.5(2) . .
O19 Al3 O18 85.3(2) . .
O5 Al3 O8 94.2(2) 2_566 .
O2 Al3 O8 91.4(2) . .
O7 Al3 O8 171.2(2) . .
O19 Al3 O8 87.5(2) . .
O18 Al3 O8 87.4(2) . .
Al1 O1 Al2 102.2(2) . .
Al1 O1 Th1 99.60(18) . .
Al2 O1 Th1 100.67(17) . .
Al3 O2 Al2 135.7(3) . .
Al2 O3 Th1 117.4(2) . .
Al1 O4 Al2 103.9(2) 2_566 .
Al3 O5 Al1 135.1(3) 2_566 .
Al1 O6 Th1 114.2(2) . .
C3 O9 Th1 130.7(4) . .
C1 O10 Th1 130.2(4) . .
Al2 O11 Al1 96.7(2) 2_566 .
Al2 O11 Al1 100.6(2) 2_566 2_566
Al1 O11 Al1 101.0(2) . 2_566
C2 O12 Th1 128.7(4) . .
C5 O16 Th1 128.6(4) . .
C6 N1 C8 111.4(7) . .
C6 N1 C4 111.7(6) . .
C8 N1 C4 105.7(6) . .
C6 N1 Th1 109.1(4) . .
C8 N1 Th1 111.1(4) . .
C4 N1 Th1 107.8(4) . .
C9 N2 C7 112.0(6) . .
C9 N2 C10 108.2(6) . .
C7 N2 C10 108.7(6) . .
C9 N2 Th1 106.1(4) . .
C7 N2 Th1 111.2(4) . .
C10 N2 Th1 110.5(4) . .
O22 N3 O27 120.9(7) . .
O22 N3 O23 120.9(8) . .
O27 N3 O23 118.0(7) . .
O25 N4 O24 124.3(11) . .
O25 N4 O26 118.5(12) . .
O24 N4 O26 116.8(11) . .
O21 C1 O10 124.1(7) . .
O21 C1 C4 119.6(6) . .
O10 C1 C4 116.3(6) . .
O13 C2 O12 125.2(7) . .
O13 C2 C9 117.1(6) . .
O12 C2 C9 117.6(6) . .
O20 C3 O9 123.9(7) . .
O20 C3 C6 118.7(6) . .
O9 C3 C6 117.4(6) . .
N1 C4 C1 110.8(6) . .
N1 C4 H4A 109.5 . .
C1 C4 H4A 109.5 . .
N1 C4 H4B 109.5 . .
C1 C4 H4B 109.5 . .
H4A C4 H4B 108.1 . .
O17 C5 O16 125.2(7) . .
O17 C5 C10 117.2(7) . .
O16 C5 C10 117.4(7) . .
N1 C6 C3 112.3(6) . .
N1 C6 H6A 109.1 . .
C3 C6 H6A 109.1 . .
N1 C6 H6B 109.1 . .
C3 C6 H6B 109.1 . .
H6A C6 H6B 107.9 . .
N2 C7 C8 113.8(7) . .
N2 C7 H7A 108.8 . .
C8 C7 H7A 108.8 . .
N2 C7 H7B 108.8 . .
C8 C7 H7B 108.8 . .
H7A C7 H7B 107.7 . .
N1 C8 C7 114.7(7) . .
N1 C8 H8A 108.6 . .
C7 C8 H8A 108.6 . .
N1 C8 H8B 108.6 . .
C7 C8 H8B 108.6 . .
H8A C8 H8B 107.6 . .
N2 C9 C2 112.0(6) . .
N2 C9 H9A 109.2 . .
C2 C9 H9A 109.2 . .
N2 C9 H9B 109.2 . .
C2 C9 H9B 109.2 . .
H9A C9 H9B 107.9 . .
N2 C10 C5 115.9(7) . .
N2 C10 H10A 108.3 . .
C5 C10 H10A 108.3 . .
N2 C10 H10B 108.3 . .
C5 C10 H10B 108.3 . .
H10A C10 H10B 107.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Th1 O6 2.374(4) .
Th1 O3 2.374(4) .
Th1 O12 2.426(5) .
Th1 O10 2.447(4) .
Th1 O16 2.454(5) .
Th1 O9 2.460(5) .
Th1 O15 2.579(5) .
Th1 O1 2.680(4) .
Th1 N2 2.822(6) .
Th1 N1 2.857(6) .
Th1 Al1 3.5478(19) .
Al1 O6 1.837(5) .
Al1 O5 1.853(5) .
Al1 O4 1.855(5) 2_566
Al1 O1 1.920(5) .
Al1 O11 1.959(5) .
Al1 O11 1.973(5) 2_566
Al1 Al2 2.924(3) 2_566
Al2 O3 1.828(5) .
Al2 O4 1.857(5) .
Al2 O14 1.896(5) .
Al2 O2 1.905(5) .
Al2 O11 1.954(5) 2_566
Al2 O1 1.961(5) .
Al2 Al1 2.924(3) 2_566
Al3 O5 1.843(5) 2_566
Al3 O2 1.861(5) .
Al3 O7 1.918(5) .
Al3 O19 1.928(5) .
Al3 O18 1.934(5) .
Al3 O8 1.945(5) .
O4 Al1 1.855(5) 2_566
O5 Al3 1.843(5) 2_566
O9 C3 1.265(8) .
O10 C1 1.286(8) .
O11 Al2 1.954(5) 2_566
O11 Al1 1.973(5) 2_566
O12 C2 1.253(8) .
O13 C2 1.250(8) .
O16 C5 1.258(9) .
O17 C5 1.240(9) .
O20 C3 1.239(9) .
O21 C1 1.236(9) .
O22 N3 1.224(9) .
O23 N3 1.250(9) .
O24 N4 1.216(12) .
O25 N4 1.211(12) .
O26 N4 1.278(13) .
O27 N3 1.245(9) .
O34A O34B 0.725(18) .
N1 C6 1.461(9) .
N1 C8 1.464(10) .
N1 C4 1.476(9) .
N2 C9 1.465(10) .
N2 C7 1.470(10) .
N2 C10 1.471(10) .
C1 C4 1.509(11) .
C2 C9 1.525(10) .
C3 C6 1.506(10) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 C10 1.500(10) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 C8 1.480(12) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
