#------------------------------------------------------------------------------
#$Date: 2020-05-05 15:29:02 +0200 (mar 05 de may de 2020) $
#$Revision: 251660 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/38/7703818.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_7703818
loop_
_publ_author_name
'Rabe, Timo'
'Pewe, Harm'
'Reinsch, Helge'
'Willhammar, Tom'
'Svensson Grape, Erik'
'Stock, Norbert'
_publ_section_title
;
 Influence of the substitution pattern of four naphthalenedicarboxylic
 acids on the structures and properties of group 13 metal-organic
 frameworks and coordination polymers.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4861
_journal_page_last               4868
_journal_paper_doi               10.1039/d0dt00387e
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C12 Al2 O8, 0.427 (O2)'
_chemical_formula_sum            'C12 Al2 O8.85'
_chemical_formula_weight         339.74
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_audit_update_record
;
2020-01-31 deposited with the CCDC.	2020-03-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 135.335(8)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.5927(18)
_cell_length_b                   12.860(2)
_cell_length_c                   9.7151(14)
_cell_measurement_temperature    298
_cell_volume                     666.8(2)
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'Stoe Stadi P Combi'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5406
_exptl_crystal_density_diffrn    1.692
_exptl_crystal_description       powder
_pd_char_colour                  white
_pd_proc_ls_prof_R_factor        0.0409
_pd_proc_ls_prof_wR_expected     0.0232
_pd_proc_ls_prof_wR_factor       0.0535
_refine_ls_goodness_of_fit_all   2.31117
_refine_ls_R_I_factor            0.0113
_cod_data_source_file            d0dt00387e2.cif
_cod_data_source_block           Al23
_cod_depositor_comments
'Adding full bibliography for 7703815--7703820.cif.'
_cod_original_sg_symbol_H-M      P2/C
_cod_original_formula_sum        'C12 Al2 O8.85 '
_cod_database_code               7703818
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x, y, -z+1/2 '
'x, -y, z+1/2 '
'-x, -y, -z '
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Al1 Al 2 0.5 1 0 1 1.3(2)
Al2 Al 2 0 1.0772(11) -0.25 1 1.3(2)
O1 O 4 0.123(3) 1.1825(13) -0.304(2) 1 1.0(3)
O2 O 4 0.188(2) 0.9728(9) -0.248(2) 1 1.0(3)
O3 O 4 0.705(2) 0.9349(13) -0.0189(16) 1 1.0(3)
O4 O 4 0.489(3) 0.8693(9) 0.0922(14) 1 1.0(3)
C1 C 4 0.653(5) 0.7987(17) 0.216(3) 1 2.4(4)
C2 C 4 0.412(3) 1.3054(19) -0.2453(9) 1 2.4(4)
C3 C 4 0.321(3) 1.3985(16) -0.2453(9) 1 2.4(4)
C4 C 4 0.413(4) 1.493(2) -0.2453(9) 1 2.4(4)
C5 C 4 0.320(3) 1.5877(17) -0.2453(9) 1 2.4(4)
C6 C 4 0.413(3) 1.6808(18) -0.2453(9) 1 2.4(4)
Ow1 O 4 0.953(10) 0.214(3) 0.261(8) 0.427(12) 1.0(3)
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_2
_geom_angle_site_symmetry_3
O2 Al1 O2 180.000 1_555 1_555 4_675
O3 Al1 O2 99.9(7) 1_555 1_555 1_555
O3 Al1 O2 80.1(7) 1_555 1_555 4_675
O3 Al1 O3 180.000 4_675 1_555 1_555
O3 Al1 O2 80.1(7) 4_675 1_555 1_555
O3 Al1 O2 99.9(7) 4_675 1_555 4_675
O4 Al1 O3 88.2(9) 4_675 1_555 4_675
O4 Al1 O3 91.8(9) 4_675 1_555 1_555
O4 Al1 O2 90.0(6) 4_675 1_555 1_555
O4 Al1 O2 90.0(6) 4_675 1_555 4_675
O4 Al1 O4 180.000 1_555 1_555 4_675
O4 Al1 O3 91.8(9) 1_555 1_555 4_675
O4 Al1 O3 88.2(9) 1_555 1_555 1_555
O4 Al1 O2 90.0(6) 1_555 1_555 1_555
O4 Al1 O2 90.0(6) 1_555 1_555 4_675
Al2 Al1 O4 103.1(6) 1_555 1_555 1_555
Al2 Al1 O4 76.9(6) 1_555 1_555 4_675
Al2 Al1 O3 40.6(3) 1_555 1_555 4_675
Al2 Al1 O3 139.4(3) 1_555 1_555 1_555
Al2 Al1 O2 42.4(6) 1_555 1_555 1_555
Al2 Al1 O2 137.6(6) 1_555 1_555 4_675
Al2 Al1 Al2 180.00000000(18) 3_675 1_555 1_555
Al2 Al1 O4 76.9(6) 3_675 1_555 1_555
Al2 Al1 O4 103.1(6) 3_675 1_555 4_675
Al2 Al1 O3 139.4(3) 3_675 1_555 4_675
Al2 Al1 O3 40.6(3) 3_675 1_555 1_555
Al2 Al1 O2 137.6(6) 3_675 1_555 1_555
Al2 Al1 O2 42.4(6) 3_675 1_555 4_675
C1 Al1 Al2 121.0(8) 4_675 1_555 3_675
C1 Al1 Al2 59.0(8) 4_675 1_555 1_555
C1 Al1 O4 162.1(9) 4_675 1_555 1_555
C1 Al1 O4 17.9(9) 4_675 1_555 4_675
C1 Al1 O3 75.4(10) 4_675 1_555 4_675
C1 Al1 O3 104.6(10) 4_675 1_555 1_555
C1 Al1 O2 75.6(6) 4_675 1_555 1_555
C1 Al1 O2 104.4(6) 4_675 1_555 4_675
C1 Al1 C1 180.0000000(5) 1_555 1_555 4_675
C1 Al1 Al2 59.0(8) 1_555 1_555 3_675
C1 Al1 Al2 121.0(8) 1_555 1_555 1_555
C1 Al1 O4 17.9(9) 1_555 1_555 1_555
C1 Al1 O4 162.1(9) 1_555 1_555 4_675
C1 Al1 O3 104.6(10) 1_555 1_555 4_675
C1 Al1 O3 75.4(10) 1_555 1_555 1_555
C1 Al1 O2 104.4(6) 1_555 1_555 1_555
C1 Al1 O2 75.6(6) 1_555 1_555 4_675
O3 Al2 O3 170.5(13) 3_474 1_555 4_675
O1 Al2 O3 90.5(7) 1_555 1_555 3_474
O1 Al2 O3 96.2(7) 1_555 1_555 4_675
O1 Al2 O1 90.0(14) 2_554 1_555 1_555
O1 Al2 O3 96.2(7) 2_554 1_555 3_474
O1 Al2 O3 90.5(7) 2_554 1_555 4_675
O2 Al2 O1 168.2(5) 1_555 1_555 2_554
O2 Al2 O1 89.8(8) 1_555 1_555 1_555
O2 Al2 O3 95.7(8) 1_555 1_555 3_474
O2 Al2 O3 77.7(7) 1_555 1_555 4_675
O2 Al2 O2 92.8(11) 2_554 1_555 1_555
O2 Al2 O1 89.8(8) 2_554 1_555 2_554
O2 Al2 O1 168.2(5) 2_554 1_555 1_555
O2 Al2 O3 77.7(7) 2_554 1_555 3_474
O2 Al2 O3 95.7(8) 2_554 1_555 4_675
Al1 Al2 O2 106.8(6) 1_555 1_555 2_554
Al1 Al2 O2 39.8(3) 1_555 1_555 1_555
Al1 Al2 O1 128.5(4) 1_555 1_555 2_554
Al1 Al2 O1 82.4(4) 1_555 1_555 1_555
Al1 Al2 O3 134.5(7) 1_555 1_555 3_474
Al1 Al2 O3 40.7(6) 1_555 1_555 4_675
Al1 Al2 Al1 139.4(5) 2_554 1_555 1_555
Al1 Al2 O2 39.8(3) 2_554 1_555 2_554
Al1 Al2 O2 106.8(6) 2_554 1_555 1_555
Al1 Al2 O1 82.4(4) 2_554 1_555 2_554
Al1 Al2 O1 128.5(4) 2_554 1_555 1_555
Al1 Al2 O3 40.7(6) 2_554 1_555 3_474
Al1 Al2 O3 134.5(7) 2_554 1_555 4_675
C1 Al2 Al1 62.9(4) 3_474 1_555 2_554
C1 Al2 Al1 147.1(5) 3_474 1_555 1_555
C1 Al2 O2 77.2(8) 3_474 1_555 2_554
C1 Al2 O2 169.3(8) 3_474 1_555 1_555
C1 Al2 O1 20.0(5) 3_474 1_555 2_554
C1 Al2 O1 99.2(11) 3_474 1_555 1_555
C1 Al2 O3 78.4(7) 3_474 1_555 3_474
C1 Al2 O3 107.0(8) 3_474 1_555 4_675
C1 Al2 C1 112.9(13) 4_675 1_555 3_474
C1 Al2 Al1 147.1(5) 4_675 1_555 2_554
C1 Al2 Al1 62.9(4) 4_675 1_555 1_555
C1 Al2 O2 169.3(8) 4_675 1_555 2_554
C1 Al2 O2 77.2(8) 4_675 1_555 1_555
C1 Al2 O1 99.2(11) 4_675 1_555 2_554
C1 Al2 O1 20.0(5) 4_675 1_555 1_555
C1 Al2 O3 107.0(8) 4_675 1_555 3_474
C1 Al2 O3 78.4(7) 4_675 1_555 4_675
O4 Al2 C1 131.2(8) 3_474 1_555 4_675
O4 Al2 C1 25.0(5) 3_474 1_555 3_474
O4 Al2 Al1 37.9(2) 3_474 1_555 2_554
O4 Al2 Al1 160.9(4) 3_474 1_555 1_555
O4 Al2 O2 59.5(5) 3_474 1_555 2_554
O4 Al2 O2 144.7(6) 3_474 1_555 1_555
O4 Al2 O1 44.8(5) 3_474 1_555 2_554
O4 Al2 O1 113.1(7) 3_474 1_555 1_555
O4 Al2 O3 59.4(7) 3_474 1_555 3_474
O4 Al2 O3 123.1(7) 3_474 1_555 4_675
O4 Al2 O4 154.1(7) 4_675 1_555 3_474
O4 Al2 C1 25.0(5) 4_675 1_555 4_675
O4 Al2 C1 131.2(8) 4_675 1_555 3_474
O4 Al2 Al1 160.9(4) 4_675 1_555 2_554
O4 Al2 Al1 37.9(2) 4_675 1_555 1_555
O4 Al2 O2 144.7(6) 4_675 1_555 2_554
O4 Al2 O2 59.5(5) 4_675 1_555 1_555
O4 Al2 O1 113.1(7) 4_675 1_555 2_554
O4 Al2 O1 44.8(5) 4_675 1_555 1_555
O4 Al2 O3 123.1(7) 4_675 1_555 3_474
O4 Al2 O3 59.4(7) 4_675 1_555 4_675
Al2 O1 C1 129.1(15) 1_555 1_555 4_675
O4 O1 Al2 96.9(8) 4_675 1_555 1_555
O4 O1 C1 32.7(12) 4_675 1_555 4_675
C2 O1 O4 65.5(8) 1_555 1_555 4_675
C2 O1 Al2 158.9(6) 1_555 1_555 1_555
C2 O1 C1 32.9(12) 1_555 1_555 4_675
O3 O1 C2 156.6(9) 3_474 1_555 1_555
O3 O1 O4 128.1(8) 3_474 1_555 4_675
O3 O1 Al2 44.2(5) 3_474 1_555 1_555
O3 O1 C1 154.4(19) 3_474 1_555 4_675
O1 O1 O3 63.0(6) 2_554 1_555 3_474
O1 O1 C2 131.8(8) 2_554 1_555 1_555
O1 O1 O4 118.4(11) 2_554 1_555 4_675
O1 O1 Al2 45.0(7) 2_554 1_555 1_555
O1 O1 C1 134(2) 2_554 1_555 4_675
O2 O1 O1 90.0(7) 1_555 1_555 2_554
O2 O1 O3 63.1(5) 1_555 1_555 3_474
O2 O1 C2 126.4(10) 1_555 1_555 1_555
O2 O1 O4 65.0(6) 1_555 1_555 4_675
O2 O1 Al2 45.6(7) 1_555 1_555 1_555
O2 O1 C1 95.1(13) 1_555 1_555 4_675
O3 O1 O2 51.3(6) 4_675 1_555 1_555
O3 O1 O1 58.3(7) 4_675 1_555 2_554
O3 O1 O3 85.5(7) 4_675 1_555 3_474
O3 O1 C2 117.4(5) 4_675 1_555 1_555
O3 O1 O4 62.7(8) 4_675 1_555 4_675
O3 O1 Al2 41.5(4) 4_675 1_555 1_555
O3 O1 C1 90.9(16) 4_675 1_555 4_675
C3 O1 O3 120.5(6) 1_555 1_555 4_675
C3 O1 O2 151.5(8) 1_555 1_555 1_555
C3 O1 O1 108.4(6) 1_555 1_555 2_554
C3 O1 O3 144.7(7) 1_555 1_555 3_474
C3 O1 C2 26.7(7) 1_555 1_555 1_555
C3 O1 O4 86.8(7) 1_555 1_555 4_675
C3 O1 Al2 151.0(12) 1_555 1_555 1_555
C3 O1 C1 56.4(12) 1_555 1_555 4_675
Al2 O2 Al1 97.8(7) 1_555 1_555 1_555
O3 O2 Al2 49.9(5) 4_675 1_555 1_555
O3 O2 Al1 50.7(5) 4_675 1_555 1_555
Ow1 O2 O3 109(2) 4_665 1_555 4_675
Ow1 O2 Al2 111(2) 4_665 1_555 1_555
Ow1 O2 Al1 110.0(11) 4_665 1_555 1_555
O4 O2 Ow1 155.7(10) 4_675 1_555 4_665
O4 O2 O3 62.9(7) 4_675 1_555 4_675
O4 O2 Al2 81.5(7) 4_675 1_555 1_555
O4 O2 Al1 46.3(3) 4_675 1_555 1_555
O4 O2 O4 92.6(5) 1_555 1_555 4_675
O4 O2 Ow1 64.0(12) 1_555 1_555 4_665
O4 O2 O3 65.1(6) 1_555 1_555 4_675
O4 O2 Al2 109.5(10) 1_555 1_555 1_555
O4 O2 Al1 46.3(4) 1_555 1_555 1_555
O1 O2 O4 127.8(7) 1_555 1_555 1_555
O1 O2 O4 47.5(5) 1_555 1_555 4_675
O1 O2 Ow1 153.5(18) 1_555 1_555 4_665
O1 O2 O3 66.5(7) 1_555 1_555 4_675
O1 O2 Al2 44.6(7) 1_555 1_555 1_555
O1 O2 Al1 87.5(5) 1_555 1_555 1_555
O2 O2 O1 87.6(6) 2_554 1_555 1_555
O2 O2 O4 89.3(10) 2_554 1_555 1_555
O2 O2 O4 121.3(8) 2_554 1_555 4_675
O2 O2 Ow1 68(2) 2_554 1_555 4_665
O2 O2 O3 65.2(8) 2_554 1_555 4_675
O2 O2 Al2 43.6(6) 2_554 1_555 1_555
O2 O2 Al1 111.5(12) 2_554 1_555 1_555
O3 O2 O2 50.3(5) 3_474 1_555 2_554
O3 O2 O1 57.9(5) 3_474 1_555 1_555
O3 O2 O4 139.4(11) 3_474 1_555 1_555
O3 O2 O4 105.5(6) 3_474 1_555 4_675
O3 O2 Ow1 97.2(13) 3_474 1_555 4_665
O3 O2 O3 91.0(7) 3_474 1_555 4_675
O3 O2 Al2 41.3(4) 3_474 1_555 1_555
O3 O2 Al1 138.0(8) 3_474 1_555 1_555
O3 O2 O3 161.1(9) 1_555 1_555 3_474
O3 O2 O2 145.7(10) 1_555 1_555 2_554
O3 O2 O1 106.1(7) 1_555 1_555 1_555
O3 O2 O4 57.3(7) 1_555 1_555 1_555
O3 O2 O4 59.3(6) 1_555 1_555 4_675
O3 O2 Ow1 99.9(15) 1_555 1_555 4_665
O3 O2 O3 91.2(6) 1_555 1_555 4_675
O3 O2 Al2 135.7(6) 1_555 1_555 1_555
O3 O2 Al1 40.6(5) 1_555 1_555 1_555
O3 O2 O3 65.9(6) 2_654 1_555 1_555
O3 O2 O3 103.7(7) 2_654 1_555 3_474
O3 O2 O2 144.9(7) 2_654 1_555 2_554
O3 O2 O1 96.9(9) 2_654 1_555 1_555
O3 O2 O4 114.0(8) 2_654 1_555 1_555
O3 O2 O4 85.2(8) 2_654 1_555 4_675
O3 O2 Ow1 98(2) 2_654 1_555 4_665
O3 O2 O3 147.6(8) 2_654 1_555 4_675
O3 O2 Al2 134.9(8) 2_654 1_555 1_555
O3 O2 Al1 103.5(8) 2_654 1_555 1_555
Ow1 O2 O3 112.4(17) 3_464 1_555 2_654
Ow1 O2 O3 110.7(11) 3_464 1_555 1_555
Ow1 O2 O3 87.7(11) 3_464 1_555 3_474
Ow1 O2 O2 52.5(15) 3_464 1_555 2_554
Ow1 O2 O1 139.7(16) 3_464 1_555 1_555
Ow1 O2 O4 64.8(10) 3_464 1_555 1_555
Ow1 O2 O4 155.3(14) 3_464 1_555 4_675
Ow1 O2 Ow1 16(4) 3_464 1_555 4_665
Ow1 O2 O3 96.7(18) 3_464 1_555 4_675
Ow1 O2 Al2 96.0(17) 3_464 1_555 1_555
Ow1 O2 Al1 110.4(12) 3_464 1_555 1_555
C1 O2 Ow1 160(2) 4_675 1_555 3_464
C1 O2 O3 86.1(10) 4_675 1_555 2_654
C1 O2 O3 82.1(8) 4_675 1_555 1_555
C1 O2 O3 81.4(7) 4_675 1_555 3_474
C1 O2 O2 108.6(9) 4_675 1_555 2_554
C1 O2 O1 24.0(7) 4_675 1_555 1_555
C1 O2 O4 114.7(6) 4_675 1_555 1_555
C1 O2 O4 24.6(5) 4_675 1_555 4_675
C1 O2 Ow1 176(2) 4_675 1_555 4_665
C1 O2 O3 67.4(9) 4_675 1_555 4_675
C1 O2 Al2 65.1(9) 4_675 1_555 1_555
C1 O2 Al1 69.2(5) 4_675 1_555 1_555
Al1 O3 Al2 98.7(8) 1_555 1_555 3_675
O2 O3 Al1 49.2(5) 4_675 1_555 1_555
O2 O3 Al2 52.4(5) 4_675 1_555 3_675
O4 O3 O2 63.5(7) 1_555 1_555 4_675
O4 O3 Al1 46.6(5) 1_555 1_555 1_555
O4 O3 Al2 83.1(7) 1_555 1_555 3_675
O1 O3 O4 103.5(8) 3_675 1_555 1_555
O1 O3 O2 97.6(6) 3_675 1_555 4_675
O1 O3 Al1 140.3(9) 3_675 1_555 1_555
O1 O3 Al2 45.2(6) 3_675 1_555 3_675
O4 O3 O1 146.4(7) 4_675 1_555 3_675
O4 O3 O4 91.4(7) 4_675 1_555 1_555
O4 O3 O2 62.2(6) 4_675 1_555 4_675
O4 O3 Al1 44.8(6) 4_675 1_555 1_555
O4 O3 Al2 109.0(8) 4_675 1_555 3_675
O1 O3 O4 121.2(9) 4_675 1_555 4_675
O1 O3 O1 58.7(10) 4_675 1_555 3_675
O1 O3 O4 46.6(6) 4_675 1_555 1_555
O1 O3 O2 62.2(6) 4_675 1_555 4_675
O1 O3 Al1 83.8(8) 4_675 1_555 1_555
O1 O3 Al2 42.4(6) 4_675 1_555 3_675
O2 O3 O1 85.4(5) 3_675 1_555 4_675
O2 O3 O4 87.6(6) 3_675 1_555 4_675
O2 O3 O1 58.9(5) 3_675 1_555 3_675
O2 O3 O4 121.2(7) 3_675 1_555 1_555
O2 O3 O2 64.5(8) 3_675 1_555 4_675
O2 O3 Al1 109.5(7) 3_675 1_555 1_555
O2 O3 Al2 43.1(5) 3_675 1_555 3_675
O2 O3 O2 143.5(7) 1_555 1_555 3_675
O2 O3 O1 104.5(8) 1_555 1_555 4_675
O2 O3 O4 57.0(5) 1_555 1_555 4_675
O2 O3 O1 154.9(8) 1_555 1_555 3_675
O2 O3 O4 57.9(6) 1_555 1_555 1_555
O2 O3 O2 88.8(6) 1_555 1_555 4_675
O2 O3 Al1 39.6(4) 1_555 1_555 1_555
O2 O3 Al2 135.6(10) 1_555 1_555 3_675
O2 O3 O2 110.6(6) 2_654 1_555 1_555
O2 O3 O2 76.3(7) 2_654 1_555 3_675
O2 O3 O1 141.2(8) 2_654 1_555 4_675
O2 O3 O4 92.3(7) 2_654 1_555 4_675
O2 O3 O1 82.6(8) 2_654 1_555 3_675
O2 O3 O4 162.2(5) 2_654 1_555 1_555
O2 O3 O2 132.9(7) 2_654 1_555 4_675
O2 O3 Al1 134.4(7) 2_654 1_555 1_555
O2 O3 Al2 112.0(7) 2_654 1_555 3_675
C1 O3 O2 154.9(9) 1_555 1_555 2_654
C1 O3 O2 81.2(8) 1_555 1_555 1_555
C1 O3 O2 107.9(7) 1_555 1_555 3_675
C1 O3 O1 24.1(6) 1_555 1_555 4_675
C1 O3 O4 112.5(10) 1_555 1_555 4_675
C1 O3 O1 79.0(9) 1_555 1_555 3_675
C1 O3 O4 24.5(7) 1_555 1_555 1_555
C1 O3 O2 67.1(8) 1_555 1_555 4_675
C1 O3 Al1 68.7(9) 1_555 1_555 1_555
C1 O3 Al2 65.3(7) 1_555 1_555 3_675
O3 O3 C1 122.1(7) 2_654 1_555 1_555
O3 O3 O2 55.7(6) 2_654 1_555 2_654
O3 O3 O2 58.3(6) 2_654 1_555 1_555
O3 O3 O2 129.5(10) 2_654 1_555 3_675
O3 O3 O1 142.0(6) 2_654 1_555 4_675
O3 O3 O4 80.0(3) 2_654 1_555 4_675
O3 O3 O1 121.8(9) 2_654 1_555 3_675
O3 O3 O4 108.0(7) 2_654 1_555 1_555
O3 O3 O2 140.2(7) 2_654 1_555 4_675
O3 O3 Al1 95.3(5) 2_654 1_555 1_555
O3 O3 Al2 165.9(12) 2_654 1_555 3_675
Al1 O4 C1 135(2) 1_555 1_555 1_555
O1 O4 Al1 103.2(11) 4_675 1_555 1_555
O1 O4 C1 31.8(18) 4_675 1_555 1_555
C2 O4 O1 62.0(7) 4_675 1_555 4_675
C2 O4 Al1 164.6(13) 4_675 1_555 1_555
C2 O4 C1 30.3(17) 4_675 1_555 1_555
O3 O4 C2 121.0(10) 1_555 1_555 4_675
O3 O4 O1 70.7(10) 1_555 1_555 4_675
O3 O4 Al1 45.2(6) 1_555 1_555 1_555
O3 O4 C1 98(2) 1_555 1_555 1_555
O2 O4 O3 53.6(7) 4_675 1_555 1_555
O2 O4 C2 125.5(6) 4_675 1_555 4_675
O2 O4 O1 67.5(7) 4_675 1_555 4_675
O2 O4 Al1 43.7(4) 4_675 1_555 1_555
O2 O4 C1 96.7(14) 4_675 1_555 1_555
O2 O4 O2 87.4(5) 1_555 1_555 4_675
O2 O4 O3 64.8(6) 1_555 1_555 1_555
O2 O4 C2 144.4(6) 1_555 1_555 4_675
O2 O4 O1 135.4(14) 1_555 1_555 4_675
O2 O4 Al1 43.7(3) 1_555 1_555 1_555
O2 O4 C1 155(2) 1_555 1_555 1_555
O3 O4 O2 52.7(5) 4_675 1_555 1_555
O3 O4 O2 63.7(5) 4_675 1_555 4_675
O3 O4 O3 88.6(7) 4_675 1_555 1_555
O3 O4 C2 149.2(13) 4_675 1_555 4_675
O3 O4 O1 130.0(7) 4_675 1_555 4_675
O3 O4 Al1 43.4(5) 4_675 1_555 1_555
O3 O4 C1 149.8(14) 4_675 1_555 1_555
Ow1 O4 O3 94.4(10) 4_665 1_555 4_675
Ow1 O4 O2 56.5(11) 4_665 1_555 1_555
Ow1 O4 O2 143.3(15) 4_665 1_555 4_675
Ow1 O4 O3 100(2) 4_665 1_555 1_555
Ow1 O4 C2 88.8(10) 4_665 1_555 4_675
Ow1 O4 O1 133.0(15) 4_665 1_555 4_675
Ow1 O4 Al1 99.9(13) 4_665 1_555 1_555
Ow1 O4 C1 113.2(13) 4_665 1_555 1_555
C1 O4 Ow1 90(2) 2_655 1_555 4_665
C1 O4 O3 94.5(10) 2_655 1_555 4_675
C1 O4 O2 124.7(10) 2_655 1_555 1_555
C1 O4 O2 119.3(8) 2_655 1_555 4_675
C1 O4 O3 169.5(6) 2_655 1_555 1_555
C1 O4 C2 54.9(9) 2_655 1_555 4_675
C1 O4 O1 99.9(9) 2_655 1_555 4_675
C1 O4 Al1 137.0(11) 2_655 1_555 1_555
C1 O4 C1 75(3) 2_655 1_555 1_555
O4 O4 C1 25.8(6) 2_655 1_555 2_655
O4 O4 Ow1 114(2) 2_655 1_555 4_665
O4 O4 O3 83.8(8) 2_655 1_555 4_675
O4 O4 O2 130.5(11) 2_655 1_555 1_555
O4 O4 O2 93.5(6) 2_655 1_555 4_675
O4 O4 O3 145.7(6) 2_655 1_555 1_555
O4 O4 C2 67.1(6) 2_655 1_555 4_675
O4 O4 O1 88.9(7) 2_655 1_555 4_675
O4 O4 Al1 119.5(6) 2_655 1_555 1_555
O4 O4 C1 74(2) 2_655 1_555 1_555
C2 O4 O4 49.3(5) 3_575 1_555 2_655
C2 O4 C1 29.7(7) 3_575 1_555 2_655
C2 O4 Ow1 81.3(16) 3_575 1_555 4_665
C2 O4 O3 123.2(11) 3_575 1_555 4_675
C2 O4 O2 134.3(8) 3_575 1_555 1_555
C2 O4 O2 135.0(6) 3_575 1_555 4_675
C2 O4 O3 148.1(9) 3_575 1_555 1_555
C2 O4 C2 27.3(10) 3_575 1_555 4_675
C2 O4 O1 85.1(8) 3_575 1_555 4_675
C2 O4 Al1 166.6(12) 3_575 1_555 1_555
C2 O4 C1 54(2) 3_575 1_555 1_555
Al2 O4 C2 123.4(5) 3_675 1_555 3_575
Al2 O4 O4 111.4(5) 3_675 1_555 2_655
Al2 O4 C1 132.0(5) 3_675 1_555 2_655
Al2 O4 Ow1 133(2) 3_675 1_555 4_665
Al2 O4 O3 100.3(6) 3_675 1_555 4_675
Al2 O4 O2 99.9(8) 3_675 1_555 1_555
Al2 O4 O2 38.9(5) 3_675 1_555 4_675
Al2 O4 O3 37.5(4) 3_675 1_555 1_555
Al2 O4 C2 99.5(8) 3_675 1_555 4_675
Al2 O4 O1 38.3(7) 3_675 1_555 4_675
Al2 O4 Al1 65.2(7) 3_675 1_555 1_555
Al2 O4 C1 70(2) 3_675 1_555 1_555
Ow1 O4 Al2 150(2) 3_464 1_555 3_675
Ow1 O4 C2 71.7(14) 3_464 1_555 3_575
Ow1 O4 O4 98(2) 3_464 1_555 2_655
Ow1 O4 C1 75.0(19) 3_464 1_555 2_655
Ow1 O4 Ow1 16(4) 3_464 1_555 4_665
Ow1 O4 O3 88.8(10) 3_464 1_555 4_675
Ow1 O4 O2 63.1(12) 3_464 1_555 1_555
Ow1 O4 O2 148.8(9) 3_464 1_555 4_675
Ow1 O4 O3 115.1(19) 3_464 1_555 1_555
Ow1 O4 C2 85.7(10) 3_464 1_555 4_675
Ow1 O4 O1 141.2(11) 3_464 1_555 4_675
Ow1 O4 Al1 106.1(11) 3_464 1_555 1_555
Ow1 O4 C1 114.3(15) 3_464 1_555 1_555
O4 C1 O1 116(3) 1_555 1_555 4_675
C2 C1 O4 124(3) 4_675 1_555 1_555
C2 C1 O1 120.0(18) 4_675 1_555 4_675
C2 C1 C2 29.8(15) 3_575 1_555 4_675
C2 C1 O4 101(2) 3_575 1_555 1_555
C2 C1 O1 140.8(18) 3_575 1_555 4_675
C3 C1 C2 57.1(10) 4_675 1_555 3_575
C3 C1 C2 27.4(11) 4_675 1_555 4_675
C3 C1 O4 138.2(16) 4_675 1_555 1_555
C3 C1 O1 98.9(17) 4_675 1_555 4_675
C1 C1 C3 89.1(12) 2_655 1_555 4_675
C1 C1 C2 32.4(9) 2_655 1_555 3_575
C1 C1 C2 61.8(18) 2_655 1_555 4_675
C1 C1 O4 79(2) 2_655 1_555 1_555
C1 C1 O1 141(2) 2_655 1_555 4_675
O4 C1 C1 26.3(7) 2_655 1_555 2_655
O4 C1 C3 106.1(15) 2_655 1_555 4_675
O4 C1 C2 54.6(11) 2_655 1_555 3_575
O4 C1 C2 81(2) 2_655 1_555 4_675
O4 C1 O4 80(2) 2_655 1_555 1_555
O4 C1 O1 116.4(19) 2_655 1_555 4_675
Al2 C1 O4 118.8(8) 3_675 1_555 2_655
Al2 C1 C1 143.7(8) 3_675 1_555 2_655
Al2 C1 C3 123.1(16) 3_675 1_555 4_675
Al2 C1 C2 169.3(10) 3_675 1_555 3_575
Al2 C1 C2 149(2) 3_675 1_555 4_675
Al2 C1 O4 85.2(19) 3_675 1_555 1_555
Al2 C1 O1 31.0(13) 3_675 1_555 4_675
Al1 C1 Al2 58.1(6) 1_555 1_555 3_675
Al1 C1 O4 92.5(9) 1_555 1_555 2_655
Al1 C1 C1 100.9(9) 1_555 1_555 2_655
Al1 C1 C3 154.1(12) 1_555 1_555 4_675
Al1 C1 C2 127.2(13) 1_555 1_555 3_575
Al1 C1 C2 150.9(16) 1_555 1_555 4_675
Al1 C1 O4 27.1(14) 1_555 1_555 1_555
Al1 C1 O1 88.4(16) 1_555 1_555 4_675
O2 C1 Al1 35.2(3) 4_675 1_555 1_555
O2 C1 Al2 37.7(6) 4_675 1_555 3_675
O2 C1 O4 86.3(9) 4_675 1_555 2_655
O2 C1 C1 107.6(10) 4_675 1_555 2_655
O2 C1 C3 159.8(16) 4_675 1_555 4_675
O2 C1 C2 139.9(17) 4_675 1_555 3_575
O2 C1 C2 166(2) 4_675 1_555 4_675
O2 C1 O4 58.7(12) 4_675 1_555 1_555
O2 C1 O1 60.9(12) 4_675 1_555 4_675
O3 C1 O2 45.4(7) 1_555 1_555 4_675
O3 C1 Al1 35.9(5) 1_555 1_555 1_555
O3 C1 Al2 36.3(5) 1_555 1_555 3_675
O3 C1 O4 126.6(9) 1_555 1_555 2_655
O3 C1 C1 136.2(9) 1_555 1_555 2_655
O3 C1 C3 127.0(16) 1_555 1_555 4_675
O3 C1 C2 153.8(9) 1_555 1_555 3_575
O3 C1 C2 149.0(19) 1_555 1_555 4_675
O3 C1 O4 57.8(19) 1_555 1_555 1_555
O3 C1 O1 65.1(18) 1_555 1_555 4_675
C2 C2 C3 119.9(13) 2_654 1_555 1_555
C1 C2 C2 117.6(18) 4_675 1_555 2_654
C1 C2 C3 122(2) 4_675 1_555 1_555
C4 C2 C1 152(2) 1_555 1_555 4_675
C4 C2 C2 89.9(8) 1_555 1_555 2_654
C4 C2 C3 30.1(12) 1_555 1_555 1_555
C3 C2 C4 60.1(10) 2_654 1_555 1_555
C3 C2 C1 147(2) 2_654 1_555 4_675
C3 C2 C2 29.8(8) 2_654 1_555 2_654
C3 C2 C3 90.2(17) 2_654 1_555 1_555
O1 C2 C3 164.0(11) 1_555 1_555 2_654
O1 C2 C4 130.9(12) 1_555 1_555 1_555
O1 C2 C1 27.0(12) 1_555 1_555 4_675
O1 C2 C2 137.0(8) 1_555 1_555 2_654
O1 C2 C3 101.3(15) 1_555 1_555 1_555
O4 C2 O1 52.5(7) 4_675 1_555 1_555
O4 C2 C3 124.3(11) 4_675 1_555 2_654
O4 C2 C4 154.2(6) 4_675 1_555 1_555
O4 C2 C1 25.6(12) 4_675 1_555 4_675
O4 C2 C2 98.1(8) 4_675 1_555 2_654
O4 C2 C3 135.9(14) 4_675 1_555 1_555
C1 C2 O4 70.5(11) 3_574 1_555 4_675
C1 C2 O1 104.7(12) 3_574 1_555 1_555
C1 C2 C3 62.3(10) 3_574 1_555 2_654
C1 C2 C4 122.2(13) 3_574 1_555 1_555
C1 C2 C1 86(2) 3_574 1_555 4_675
C1 C2 C2 32.6(9) 3_574 1_555 2_654
C1 C2 C3 151.9(18) 3_574 1_555 1_555
C4 C2 C1 92.2(12) 2_654 1_555 3_574
C4 C2 O4 148.1(8) 2_654 1_555 4_675
C4 C2 O1 158.7(11) 2_654 1_555 1_555
C4 C2 C3 30.1(8) 2_654 1_555 2_654
C4 C2 C4 30.0(12) 2_654 1_555 1_555
C4 C2 C1 173.3(5) 2_654 1_555 4_675
C4 C2 C2 59.8(8) 2_654 1_555 2_654
C4 C2 C3 60.1(13) 2_654 1_555 1_555
O4 C2 C4 110.4(10) 3_574 1_555 2_654
O4 C2 C1 24.9(7) 3_574 1_555 3_574
O4 C2 O4 63.6(10) 3_574 1_555 4_675
O4 C2 O1 82.7(9) 3_574 1_555 1_555
O4 C2 C3 82.4(9) 3_574 1_555 2_654
O4 C2 C4 137.7(10) 3_574 1_555 1_555
O4 C2 C1 69.8(18) 3_574 1_555 4_675
O4 C2 C2 54.6(6) 3_574 1_555 2_654
O4 C2 C3 157.4(5) 3_574 1_555 1_555
C4 C3 C2 120(2) 1_555 1_555 1_555
C2 C3 C4 89.9(15) 2_654 1_555 1_555
C2 C3 C2 30.3(12) 2_654 1_555 1_555
C4 C3 C2 59.9(10) 2_654 1_555 2_654
C4 C3 C4 30.0(13) 2_654 1_555 1_555
C4 C3 C2 90.2(15) 2_654 1_555 1_555
C5 C3 C4 60.0(10) 1_555 1_555 2_654
C5 C3 C2 119.9(12) 1_555 1_555 2_654
C5 C3 C4 30.0(13) 1_555 1_555 1_555
C5 C3 C2 150.2(17) 1_555 1_555 1_555
C1 C3 C5 175.5(7) 4_675 1_555 1_555
C1 C3 C4 120.3(15) 4_675 1_555 2_654
C1 C3 C2 60.6(13) 4_675 1_555 2_654
C1 C3 C4 150.0(19) 4_675 1_555 1_555
C1 C3 C2 30.4(15) 4_675 1_555 1_555
C3 C3 C1 90.2(12) 2_654 1_555 4_675
C3 C3 C5 90.1(7) 2_654 1_555 1_555
C3 C3 C4 30.1(8) 2_654 1_555 2_654
C3 C3 C2 29.8(8) 2_654 1_555 2_654
C3 C3 C4 60.1(13) 2_654 1_555 1_555
C3 C3 C2 60.1(13) 2_654 1_555 1_555
O1 C3 C3 111.2(6) 1_555 1_555 2_654
O1 C3 C1 24.6(9) 1_555 1_555 4_675
O1 C3 C5 157.0(10) 1_555 1_555 1_555
O1 C3 C4 140.7(11) 1_555 1_555 2_654
O1 C3 C2 81.7(9) 1_555 1_555 2_654
O1 C3 C4 168.8(12) 1_555 1_555 1_555
O1 C3 C2 52.0(12) 1_555 1_555 1_555
C3 C4 C4 119.8(13) 1_555 1_555 2_654
C5 C4 C3 120(2) 1_555 1_555 1_555
C5 C4 C4 119.8(14) 1_555 1_555 2_654
C2 C4 C5 150(2) 1_555 1_555 1_555
C2 C4 C3 29.7(12) 1_555 1_555 1_555
C2 C4 C4 90.1(8) 1_555 1_555 2_654
C3 C4 C2 60.0(10) 2_654 1_555 1_555
C3 C4 C5 150(2) 2_654 1_555 1_555
C3 C4 C3 89.8(17) 2_654 1_555 1_555
C3 C4 C4 30.1(8) 2_654 1_555 2_654
C6 C4 C3 120.0(13) 1_555 1_555 2_654
C6 C4 C2 180.0(15) 1_555 1_555 1_555
C6 C4 C5 30.0(13) 1_555 1_555 1_555
C6 C4 C3 150.2(19) 1_555 1_555 1_555
C6 C4 C4 89.9(8) 1_555 1_555 2_654
C5 C4 C6 59.7(10) 2_654 1_555 1_555
C5 C4 C3 60.3(10) 2_654 1_555 2_654
C5 C4 C2 120.4(13) 2_654 1_555 1_555
C5 C4 C5 89.6(19) 2_654 1_555 1_555
C5 C4 C3 150.1(19) 2_654 1_555 1_555
C5 C4 C4 30.2(8) 2_654 1_555 2_654
C2 C4 C5 90.1(12) 2_654 1_555 2_654
C2 C4 C6 149.7(14) 2_654 1_555 1_555
C2 C4 C3 29.7(8) 2_654 1_555 2_654
C2 C4 C2 30.3(11) 2_654 1_555 1_555
C2 C4 C5 178.7(14) 2_654 1_555 1_555
C2 C4 C3 60.0(13) 2_654 1_555 1_555
C2 C4 C4 59.8(8) 2_654 1_555 2_654
C6 C4 C2 120.0(13) 2_654 1_555 2_654
C6 C4 C5 29.9(8) 2_654 1_555 2_654
C6 C4 C6 29.8(10) 2_654 1_555 1_555
C6 C4 C3 90.2(11) 2_654 1_555 2_654
C6 C4 C2 150.3(14) 2_654 1_555 1_555
C6 C4 C5 59.7(14) 2_654 1_555 1_555
C6 C4 C3 178.7(14) 2_654 1_555 1_555
C6 C4 C4 60.1(7) 2_654 1_555 2_654
C4 C5 C6 120(2) 1_555 1_555 1_555
C6 C5 C4 89.9(17) 2_654 1_555 1_555
C6 C5 C6 29.7(12) 2_654 1_555 1_555
C4 C5 C6 60.0(11) 2_654 1_555 2_654
C4 C5 C4 29.9(14) 2_654 1_555 1_555
C4 C5 C6 89.7(16) 2_654 1_555 1_555
C3 C5 C4 59.7(9) 1_555 1_555 2_654
C3 C5 C6 119.7(12) 1_555 1_555 2_654
C3 C5 C4 29.8(13) 1_555 1_555 1_555
C3 C5 C6 149.4(18) 1_555 1_555 1_555
C5 C5 C3 89.9(7) 2_654 1_555 1_555
C5 C5 C4 30.2(8) 2_654 1_555 2_654
C5 C5 C6 29.8(8) 2_654 1_555 2_654
C5 C5 C4 60.1(14) 2_654 1_555 1_555
C5 C5 C6 59.5(13) 2_654 1_555 1_555
C5 C6 C6 120.5(13) 1_555 1_555 2_654
C5 C6 C5 90.7(19) 2_654 1_555 1_555
C5 C6 C6 29.8(8) 2_654 1_555 2_654
C4 C6 C5 60.3(10) 1_555 1_555 2_654
C4 C6 C5 30.4(13) 1_555 1_555 1_555
C4 C6 C6 90.1(8) 1_555 1_555 2_654
C4 C6 C4 30.0(12) 2_654 1_555 1_555
C4 C6 C5 30.3(8) 2_654 1_555 2_654
C4 C6 C5 60.4(14) 2_654 1_555 1_555
C4 C6 C6 60.1(7) 2_654 1_555 2_654
Ow1 C6 C4 146.6(14) 4_675 1_555 2_654
Ow1 C6 C4 116.8(14) 4_675 1_555 1_555
Ow1 C6 C5 175.4(13) 4_675 1_555 2_654
Ow1 C6 C5 86.4(17) 4_675 1_555 1_555
Ow1 C6 C6 152.7(12) 4_675 1_555 2_654
O2 Ow1 Ow1 112(3) 4_665 1_555 2_755
O4 Ow1 O2 59.5(10) 4_665 1_555 4_665
O4 Ow1 Ow1 100(6) 4_665 1_555 2_755
C6 Ow1 O4 81.3(18) 4_675 1_555 4_665
C6 Ow1 O2 95(3) 4_675 1_555 4_665
C6 Ow1 Ow1 151(3) 4_675 1_555 2_755
O2 Ow1 C6 154(2) 3_665 1_555 4_675
O2 Ow1 O4 83.2(15) 3_665 1_555 4_665
O2 Ow1 O2 59.8(12) 3_665 1_555 4_665
O2 Ow1 Ow1 52.9(16) 3_665 1_555 2_755
O4 Ow1 O2 52.1(10) 3_665 1_555 3_665
O4 Ow1 C6 134(3) 3_665 1_555 4_675
O4 Ow1 O4 134.0(18) 3_665 1_555 4_665
O4 Ow1 O2 85.7(10) 3_665 1_555 4_665
O4 Ow1 Ow1 64(5) 3_665 1_555 2_755
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Al1 O2 1.848(9) 1_555 4_675
Al1 O2 1.848(9) 1_555 1_555
Al1 O3 1.887(18) 1_555 1_555
Al1 O3 1.887(18) 1_555 4_675
Al1 O4 1.934(15) 1_555 4_675
Al1 O4 1.934(15) 1_555 1_555
Al1 Al2 2.860(5) 1_555 1_555
Al1 Al2 2.860(5) 1_555 3_675
Al1 C1 3.00(2) 1_555 4_675
Al1 C1 3.00(2) 1_555 1_555
Al2 O3 1.882(9) 1_555 4_675
Al2 O3 1.882(9) 1_555 3_474
Al2 O1 1.92(2) 1_555 1_555
Al2 O1 1.92(2) 1_555 2_554
Al2 O2 1.95(2) 1_555 1_555
Al2 O2 1.95(2) 1_555 2_554
Al2 Al1 2.860(5) 1_555 1_555
Al2 Al1 2.860(5) 1_555 2_554
Al2 C1 2.89(4) 1_555 3_474
Al2 C1 2.89(4) 1_555 4_675
Al2 O4 3.07(2) 1_555 3_474
Al2 O4 3.07(2) 1_555 4_675
O1 C1 1.27(4) 1_555 4_675
O1 Al2 1.92(2) 1_555 1_555
O1 O4 2.18(2) 1_555 4_675
O1 C2 2.42(3) 1_555 1_555
O1 O3 2.70(2) 1_555 3_474
O1 O1 2.71(5) 1_555 2_554
O1 O2 2.73(2) 1_555 1_555
O1 O3 2.83(2) 1_555 4_675
O1 C3 3.02(3) 1_555 1_555
O2 Al1 1.848(9) 1_555 1_555
O2 Al2 1.95(2) 1_555 1_555
O2 O3 2.40(2) 1_555 4_675
O2 Ow1 2.59(5) 1_555 4_665
O2 O4 2.674(19) 1_555 4_675
O2 O4 2.675(17) 1_555 1_555
O2 O1 2.73(2) 1_555 1_555
O2 O2 2.82(4) 1_555 2_554
O2 O3 2.839(16) 1_555 3_474
O2 O3 2.859(19) 1_555 1_555
O2 O3 2.94(3) 1_555 2_654
O2 Ow1 3.02(7) 1_555 3_464
O2 C1 3.11(3) 1_555 4_675
O3 Al2 1.882(9) 1_555 3_675
O3 Al1 1.887(18) 1_555 1_555
O3 O2 2.40(2) 1_555 4_675
O3 O4 2.66(3) 1_555 1_555
O3 O1 2.70(2) 1_555 3_675
O3 O4 2.74(2) 1_555 4_675
O3 O1 2.83(2) 1_555 4_675
O3 O2 2.839(16) 1_555 3_675
O3 O2 2.859(19) 1_555 1_555
O3 O2 2.94(3) 1_555 2_654
O3 C1 3.12(4) 1_555 1_555
O3 O3 3.16(2) 1_555 2_654
O4 C1 1.30(2) 1_555 1_555
O4 Al1 1.934(15) 1_555 1_555
O4 O1 2.18(2) 1_555 4_675
O4 C2 2.50(3) 1_555 4_675
O4 O3 2.66(3) 1_555 1_555
O4 O2 2.674(19) 1_555 4_675
O4 O2 2.675(17) 1_555 1_555
O4 O3 2.74(2) 1_555 4_675
O4 Ow1 2.79(5) 1_555 4_665
O4 C1 2.89(5) 1_555 2_655
O4 O4 2.95(4) 1_555 2_655
O4 C2 3.03(3) 1_555 3_575
O4 Al2 3.07(2) 1_555 3_675
O4 Ow1 3.07(5) 1_555 3_464
C1 O1 1.27(4) 1_555 4_675
C1 O4 1.30(2) 1_555 1_555
C1 C2 1.52(4) 1_555 4_675
C1 C2 2.50(5) 1_555 3_575
C1 C3 2.54(3) 1_555 4_675
C1 C1 2.83(10) 1_555 2_655
C1 O4 2.89(5) 1_555 2_655
C1 Al2 2.89(4) 1_555 3_675
C1 Al1 3.00(2) 1_555 1_555
C1 O2 3.11(3) 1_555 4_675
C1 O3 3.12(4) 1_555 1_555
C2 C3 1.38(3) 1_555 1_555
C2 C2 1.41(5) 1_555 2_654
C2 C1 1.52(4) 1_555 4_675
C2 C4 2.41(3) 1_555 1_555
C2 C3 2.41(3) 1_555 2_654
C2 O1 2.42(3) 1_555 1_555
C2 O4 2.50(3) 1_555 4_675
C2 C1 2.50(5) 1_555 3_574
C2 C4 2.79(4) 1_555 2_654
C2 O4 3.03(3) 1_555 3_574
C3 C2 1.38(3) 1_555 1_555
C3 C4 1.40(3) 1_555 1_555
C3 C2 2.41(3) 1_555 2_654
C3 C4 2.42(3) 1_555 2_654
C3 C5 2.43(3) 1_555 1_555
C3 C1 2.54(3) 1_555 4_675
C3 C3 2.79(4) 1_555 2_654
C3 O1 3.02(3) 1_555 1_555
C4 C4 1.39(5) 1_555 2_654
C4 C3 1.40(3) 1_555 1_555
C4 C5 1.41(3) 1_555 1_555
C4 C2 2.41(3) 1_555 1_555
C4 C3 2.42(3) 1_555 2_654
C4 C6 2.42(3) 1_555 1_555
C4 C5 2.42(4) 1_555 2_654
C4 C2 2.79(4) 1_555 2_654
C4 C6 2.79(3) 1_555 2_654
C5 C6 1.39(3) 1_555 1_555
C5 C4 1.41(3) 1_555 1_555
C5 C6 2.41(3) 1_555 2_654
C5 C4 2.42(4) 1_555 2_654
C5 C3 2.43(3) 1_555 1_555
C5 C5 2.80(5) 1_555 2_654
C6 C6 1.38(4) 1_555 2_654
C6 C5 1.39(3) 1_555 1_555
C6 C5 2.41(3) 1_555 2_654
C6 C4 2.42(3) 1_555 1_555
C6 C4 2.79(3) 1_555 2_654
C6 Ow1 3.00(9) 1_555 4_675
Ow1 Ow1 0.9(2) 1_555 2_755
Ow1 O2 2.59(5) 1_555 4_665
Ow1 O4 2.79(5) 1_555 4_665
Ow1 C6 3.00(9) 1_555 4_675
Ow1 O2 3.02(7) 1_555 3_665
Ow1 O4 3.07(5) 1_555 3_665
loop_
_pd_proc_point_id
_pd_meas_2theta_scan
_pd_proc_intensity_total
_pd_calc_intensity_total
_pd_proc_ls_weight
1 4.00500 4355.72344 4425.00000 0.00023
2 4.02000 4356.69301 4698.00000 0.00021
3 4.03500 4357.52455 4432.00000 0.00023
4 4.05000 4358.22046 4541.00000 0.00022
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8 4.11000 4359.69527 4478.00000 0.00022
9 4.12500 4359.74848 4500.00000 0.00022
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12 4.17000 4359.18788 4489.00000 0.00022
13 4.18500 4358.76856 4343.00000 0.00023
14 4.20000 4358.23679 4602.00000 0.00022
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31 4.45500 4334.23351 4348.00000 0.00023
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1921 32.80500 942.59303 1012.00000 0.00099
1922 32.82000 946.33317 950.00000 0.00105
1923 32.83500 950.58995 1039.00000 0.00096
1924 32.85000 955.41885 964.00000 0.00104
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1927 32.89500 973.95414 938.00000 0.00107
1928 32.91000 981.69835 1012.00000 0.00099
1929 32.92500 990.33217 1080.00000 0.00093
1930 32.94000 999.91310 998.00000 0.00100
1931 32.95500 1010.49031 995.00000 0.00101
1932 32.97000 1022.10362 993.00000 0.00101
1933 32.98500 1034.78648 998.00000 0.00100
1934 33.00000 1048.57380 945.00000 0.00106
1935 33.01500 1063.51387 1027.00000 0.00097
1936 33.03000 1079.67874 1021.00000 0.00098
1937 33.04500 1097.16723 1106.00000 0.00090
1938 33.06000 1116.09772 1080.00000 0.00093
1939 33.07500 1136.59263 1111.00000 0.00090
1940 33.09000 1158.75816 1088.00000 0.00092
1941 33.10500 1182.66226 1136.00000 0.00088
1942 33.12000 1208.31185 1144.00000 0.00087
1943 33.13500 1235.62941 1154.00000 0.00087
1944 33.15000 1264.42933 1166.00000 0.00086
1945 33.16500 1294.39503 1216.00000 0.00082
1946 33.18000 1325.05906 1179.00000 0.00085
1947 33.19500 1355.78846 1244.00000 0.00080
1948 33.21000 1385.77755 1198.00000 0.00083
1949 33.22500 1414.05004 1328.00000 0.00075
1950 33.24000 1439.47247 1353.00000 0.00074
1951 33.25500 1460.78347 1333.00000 0.00075
1952 33.27000 1476.64708 1458.00000 0.00069
1953 33.28500 1485.74154 1464.00000 0.00068
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1955 33.31500 1479.28285 1401.00000 0.00071
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1957 33.34500 1437.54470 1390.00000 0.00072
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1962 33.42000 1257.47505 1363.00000 0.00073
1963 33.43500 1227.51311 1286.00000 0.00078
1964 33.45000 1203.07868 1240.00000 0.00081
1965 33.46500 1184.41180 1187.00000 0.00084
1966 33.48000 1171.34746 1232.00000 0.00081
1967 33.49500 1163.45870 1217.00000 0.00082
1968 33.51000 1160.14578 1282.00000 0.00078
1969 33.52500 1160.67737 1180.00000 0.00085
1970 33.54000 1164.19614 1249.00000 0.00080
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1972 33.57000 1176.01701 1129.00000 0.00089
1973 33.58500 1181.78365 1157.00000 0.00086
1974 33.60000 1185.49704 1198.00000 0.00083
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1978 33.66000 1156.83762 1058.00000 0.00095
1979 33.67500 1138.72993 1022.00000 0.00098
1980 33.69000 1118.63838 1098.00000 0.00091
1981 33.70500 1098.06482 1012.00000 0.00099
1982 33.72000 1078.13288 1078.00000 0.00093
1983 33.73500 1059.52545 1076.00000 0.00093
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1986 33.78000 1013.74711 1059.00000 0.00094
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1991 33.85500 965.63020 1008.00000 0.00099
1992 33.87000 958.92484 978.00000 0.00102
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1998 33.96000 930.71776 967.00000 0.00103
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2002 34.02000 920.03861 885.00000 0.00113
2003 34.03500 918.22280 924.00000 0.00108
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