#------------------------------------------------------------------------------
#$Date: 2020-05-05 16:29:02 +0300 (Tue, 05 May 2020) $
#$Revision: 251660 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/38/7703819.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_7703819
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 Al O5'
_chemical_formula_sum            'C12 Al O5'
_chemical_formula_weight         251.10
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 116.505(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.9726(16)
_cell_length_b                   6.6331(6)
_cell_length_c                   10.0413(5)
_cell_measurement_temperature    298
_cell_volume                     1011.64(16)
_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    1.649
_exptl_crystal_description       powder
_pd_char_colour                  white
_pd_proc_ls_prof_R_factor        0.0398
_pd_proc_ls_prof_wR_expected     0.0202
_pd_proc_ls_prof_wR_factor       0.0543
_refine_ls_goodness_of_fit_all   2.69344
_refine_ls_R_I_factor            0.0236
_cod_data_source_file            d0dt00387e2.cif
_cod_data_source_block           Al18
_cod_depositor_comments
'Adding full bibliography for 7703815--7703820.cif.'
_cod_original_cell_volume        1011.63(16)
_cod_original_sg_symbol_H-M      P21/C
_cod_database_code               7703819
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x, y+1/2, -z+1/2 '
'x, -y+1/2, 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 4 -0.0054(11) 0.903(2) 0.2349(16) 1 0.60(16)
O1 O 4 -0.0041(17) 0.659(4) 0.332(2) 1 0.60(16)
O2 O 4 -0.0990(17) 1.024(3) 0.274(2) 1 0.60(16)
O3 O 4 -0.1029(16) 1.349(4) 0.2687(19) 1 0.60(16)
C1 C 4 -0.142(2) 1.187(6) 0.261(4) 1 0.60(16)
C13 C 4 -0.117(2) 0.848(6) 0.517(4) 1 0.60(16)
O4 O 4 -0.0850(12) 0.680(4) 0.549(3) 1 0.60(16)
O5 O 4 -0.0814(15) 1.010(4) 0.570(2) 1 0.60(16)
C2 C 4 -0.23518 1.1764 0.24478 1 0.60(16)
C3 C 4 -0.29515 1.31535 0.14631 1 0.60(16)
C4 C 4 -0.38483 1.28799 0.0893 1 0.60(16)
C5 C 4 -0.41776 1.12219 0.12928 1 0.60(16)
C6 C 4 -0.36114 0.98224 0.22884 1 0.60(16)
C7 C 4 -0.26816 1.00863 0.29282 1 0.60(16)
C8 C 4 -0.39774 0.81572 0.26415 1 0.60(16)
C9 C 4 -0.34459 0.6735 0.36228 1 0.60(16)
C11 C 4 -0.2545 0.6971 0.42896 1 0.60(16)
C12 C 4 -0.21442 0.86534 0.40047 1 0.60(16)
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
O1 Al1 O4 92.7(11) 2_555 1_555 3_564
O1 Al1 O1 171.2(10) 1_555 1_555 2_555
O1 Al1 O4 96.0(12) 1_555 1_555 3_564
O3 Al1 O1 93.7(14) 2_545 1_555 1_555
O3 Al1 O1 85.5(15) 2_545 1_555 2_555
O3 Al1 O4 101.9(13) 2_545 1_555 3_564
O5 Al1 O3 76.6(12) 4_576 1_555 2_545
O5 Al1 O1 84.4(11) 4_576 1_555 1_555
O5 Al1 O1 86.8(11) 4_576 1_555 2_555
O5 Al1 O4 178.5(15) 4_576 1_555 3_564
O2 Al1 O5 89.7(13) 1_555 1_555 4_576
O2 Al1 O3 163.5(12) 1_555 1_555 2_545
O2 Al1 O1 94.0(15) 1_555 1_555 1_555
O2 Al1 O1 84.7(13) 1_555 1_555 2_555
O2 Al1 O4 91.7(12) 1_555 1_555 3_564
C13 Al1 O2 94.2(12) 3_564 1_555 1_555
C13 Al1 O5 158.9(13) 3_564 1_555 4_576
C13 Al1 O3 101.9(13) 3_564 1_555 2_545
C13 Al1 O1 74.6(11) 3_564 1_555 1_555
C13 Al1 O1 114.2(11) 3_564 1_555 2_555
C13 Al1 O4 21.4(11) 3_564 1_555 3_564
C1 Al1 C13 89.9(12) 2_545 1_555 3_564
C1 Al1 O2 167.8(12) 2_545 1_555 1_555
C1 Al1 O5 82.5(12) 2_545 1_555 4_576
C1 Al1 O3 19.2(12) 2_545 1_555 2_545
C1 Al1 O1 76.0(13) 2_545 1_555 1_555
C1 Al1 O1 104.2(15) 2_545 1_555 2_555
C1 Al1 O4 96.2(12) 2_545 1_555 3_564
C13 Al1 C1 89.1(11) 4_576 1_555 2_545
C13 Al1 C13 176.3(14) 4_576 1_555 3_564
C13 Al1 O2 86.1(11) 4_576 1_555 1_555
C13 Al1 O5 17.4(11) 4_576 1_555 4_576
C13 Al1 O3 78.1(11) 4_576 1_555 2_545
C13 Al1 O1 101.7(11) 4_576 1_555 1_555
C13 Al1 O1 69.5(10) 4_576 1_555 2_555
C13 Al1 O4 162.3(13) 4_576 1_555 3_564
C1 Al1 C13 82.0(10) 1_555 1_555 4_576
C1 Al1 C1 170.7(12) 1_555 1_555 2_545
C1 Al1 C13 99.2(11) 1_555 1_555 3_564
C1 Al1 O2 14.3(10) 1_555 1_555 1_555
C1 Al1 O5 89.6(12) 1_555 1_555 4_576
C1 Al1 O3 152.9(13) 1_555 1_555 2_545
C1 Al1 O1 108.3(15) 1_555 1_555 1_555
C1 Al1 O1 70.4(13) 1_555 1_555 2_555
C1 Al1 O4 91.6(11) 1_555 1_555 3_564
O2 Al1 C1 163.2(11) 2_545 1_555 1_555
O2 Al1 C13 106.3(10) 2_545 1_555 4_576
O2 Al1 C1 24.4(10) 2_545 1_555 2_545
O2 Al1 C13 71.7(10) 2_545 1_555 3_564
O2 Al1 O2 149.2(11) 2_545 1_555 1_555
O2 Al1 O5 94.8(10) 2_545 1_555 4_576
O2 Al1 O3 43.4(11) 2_545 1_555 2_545
O2 Al1 O1 56.3(11) 2_545 1_555 1_555
O2 Al1 O1 126.0(14) 2_545 1_555 2_555
O2 Al1 O4 84.3(10) 2_545 1_555 3_564
O5 Al1 O2 52.3(7) 3_564 1_555 2_545
O5 Al1 C1 115.2(10) 3_564 1_555 1_555
O5 Al1 C13 154.1(9) 3_564 1_555 4_576
O5 Al1 C1 74.0(9) 3_564 1_555 2_545
O5 Al1 C13 22.6(8) 3_564 1_555 3_564
O5 Al1 O2 106.3(10) 3_564 1_555 1_555
O5 Al1 O5 137.3(11) 3_564 1_555 4_576
O5 Al1 O3 90.1(11) 3_564 1_555 2_545
O5 Al1 O1 55.7(8) 3_564 1_555 1_555
O5 Al1 O1 133.0(10) 3_564 1_555 2_555
O5 Al1 O4 42.7(9) 3_564 1_555 3_564
Al1 O1 Al1 125.3(13) 1_555 1_555 2_545
O3 O1 Al1 135.1(11) 1_545 1_555 1_555
O3 O1 Al1 47.6(11) 1_545 1_555 2_545
O5 O1 O3 168.7(16) 4_576 1_555 1_545
O5 O1 Al1 48.8(9) 4_576 1_555 1_555
O5 O1 Al1 142.3(18) 4_576 1_555 2_545
O2 O1 O5 94.7(13) 2_545 1_555 4_576
O2 O1 O3 96.2(13) 2_545 1_555 1_545
O2 O1 Al1 86.3(13) 2_545 1_555 1_555
O2 O1 Al1 49.4(11) 2_545 1_555 2_545
O5 O1 O2 64.1(10) 3_564 1_555 2_545
O5 O1 O5 134.0(12) 3_564 1_555 4_576
O5 O1 O3 54.7(9) 3_564 1_555 1_545
O5 O1 Al1 87.7(10) 3_564 1_555 1_555
O5 O1 Al1 47.8(8) 3_564 1_555 2_545
O4 O1 O5 91.0(11) 4_566 1_555 3_564
O4 O1 O2 62.5(10) 4_566 1_555 2_545
O4 O1 O5 115.9(10) 4_566 1_555 4_576
O4 O1 O3 67.1(10) 4_566 1_555 1_545
O4 O1 Al1 145.6(17) 4_566 1_555 1_555
O4 O1 Al1 43.2(8) 4_566 1_555 2_545
O3 O1 O4 102.4(13) 2_545 1_555 4_566
O3 O1 O5 86.7(10) 2_545 1_555 3_564
O3 O1 O2 47.7(10) 2_545 1_555 2_545
O3 O1 O5 52.9(10) 2_545 1_555 4_576
O3 O1 O3 138.3(12) 2_545 1_555 1_545
O3 O1 Al1 43.2(10) 2_545 1_555 1_555
O3 O1 Al1 96.1(15) 2_545 1_555 2_545
O4 O1 O3 63.2(8) 3_564 1_555 2_545
O4 O1 O4 134.9(12) 3_564 1_555 4_566
O4 O1 O5 48.2(8) 3_564 1_555 3_564
O4 O1 O2 80.0(10) 3_564 1_555 2_545
O4 O1 O5 90.0(11) 3_564 1_555 4_576
O4 O1 O3 94.9(9) 3_564 1_555 1_545
O4 O1 Al1 41.3(7) 3_564 1_555 1_555
O4 O1 Al1 93.6(10) 3_564 1_555 2_545
O2 O1 O4 58.6(9) 1_555 1_555 3_564
O2 O1 O3 86.5(12) 1_555 1_555 2_545
O2 O1 O4 166.2(13) 1_555 1_555 4_566
O2 O1 O5 100.1(9) 1_555 1_555 3_564
O2 O1 O2 129.9(12) 1_555 1_555 2_545
O2 O1 O5 61.4(10) 1_555 1_555 4_576
O2 O1 O3 112.9(12) 1_555 1_555 1_545
O2 O1 Al1 44.2(11) 1_555 1_555 1_555
O2 O1 Al1 147.3(11) 1_555 1_555 2_545
C13 O1 O2 75.3(11) 3_564 1_555 1_555
C13 O1 O4 25.0(10) 3_564 1_555 3_564
C13 O1 O3 80.2(11) 3_564 1_555 2_545
C13 O1 O4 116.2(14) 3_564 1_555 4_566
C13 O1 O5 25.3(10) 3_564 1_555 3_564
C13 O1 O2 77.5(11) 3_564 1_555 2_545
C13 O1 O5 114.9(14) 3_564 1_555 4_576
C13 O1 O3 70.6(11) 3_564 1_555 1_545
C13 O1 Al1 66.2(11) 3_564 1_555 1_555
C13 O1 Al1 73.1(11) 3_564 1_555 2_545
C1 O1 C13 84.1(12) 2_545 1_555 3_564
C1 O1 O2 110.8(14) 2_545 1_555 1_555
C1 O1 O4 75.9(10) 2_545 1_555 3_564
C1 O1 O3 24.4(10) 2_545 1_555 2_545
C1 O1 O4 79.0(12) 2_545 1_555 4_566
C1 O1 O5 80.0(11) 2_545 1_555 3_564
C1 O1 O2 24.8(10) 2_545 1_555 2_545
C1 O1 O5 70.4(12) 2_545 1_555 4_576
C1 O1 O3 120.7(14) 2_545 1_555 1_545
C1 O1 Al1 66.9(13) 2_545 1_555 1_555
C1 O1 Al1 74.2(14) 2_545 1_555 2_545
O4 O1 C1 155.7(9) 1_555 1_555 2_545
O4 O1 C13 119.5(13) 1_555 1_555 3_564
O4 O1 O2 73.3(10) 1_555 1_555 1_555
O4 O1 O4 122.8(11) 1_555 1_555 3_564
O4 O1 O3 145.5(12) 1_555 1_555 2_545
O4 O1 O4 93.7(10) 1_555 1_555 4_566
O4 O1 O5 123.7(13) 1_555 1_555 3_564
O4 O1 O2 156.0(12) 1_555 1_555 2_545
O4 O1 O5 92.7(11) 1_555 1_555 4_576
O4 O1 O3 76.1(11) 1_555 1_555 1_545
O4 O1 Al1 115.3(15) 1_555 1_555 1_555
O4 O1 Al1 116.0(15) 1_555 1_555 2_545
Al1 O2 C1 143(3) 1_555 1_555 1_555
O3 O2 Al1 115.0(17) 1_555 1_555 1_555
O3 O2 C1 31.1(19) 1_555 1_555 1_555
C2 O2 O3 64.0(10) 1_555 1_555 1_555
C2 O2 Al1 163.6(11) 1_555 1_555 1_555
C2 O2 C1 33.0(19) 1_555 1_555 1_555
O1 O2 C2 126.3(11) 2_555 1_555 1_555
O1 O2 O3 70.2(13) 2_555 1_555 1_555
O1 O2 Al1 45.9(10) 2_555 1_555 1_555
O1 O2 C1 97(2) 2_555 1_555 1_555
O4 O2 O1 60.4(10) 3_564 1_555 2_555
O4 O2 C2 122.6(8) 3_564 1_555 1_555
O4 O2 O3 119.2(13) 3_564 1_555 1_555
O4 O2 Al1 42.1(7) 3_564 1_555 1_555
O4 O2 C1 126(2) 3_564 1_555 1_555
O5 O2 O4 86.9(11) 4_576 1_555 3_564
O5 O2 O1 58.6(10) 4_576 1_555 2_555
O5 O2 C2 149.5(10) 4_576 1_555 1_555
O5 O2 O3 96.3(12) 4_576 1_555 1_555
O5 O2 Al1 44.7(9) 4_576 1_555 1_555
O5 O2 C1 124.5(19) 4_576 1_555 1_555
O1 O2 O5 54.9(9) 1_555 1_555 4_576
O1 O2 O4 59.7(8) 1_555 1_555 3_564
O1 O2 O1 87.4(10) 1_555 1_555 2_555
O1 O2 C2 144.1(13) 1_555 1_555 1_555
O1 O2 O3 150.6(15) 1_555 1_555 1_555
O1 O2 Al1 41.8(9) 1_555 1_555 1_555
O1 O2 C1 174(2) 1_555 1_555 1_555
C13 O2 O1 75.0(11) 1_555 1_555 1_555
C13 O2 O5 89.8(10) 1_555 1_555 4_576
C13 O2 O4 126.2(13) 1_555 1_555 3_564
C13 O2 O1 148.2(12) 1_555 1_555 2_555
C13 O2 C2 79.0(12) 1_555 1_555 1_555
C13 O2 O3 114.5(15) 1_555 1_555 1_555
C13 O2 Al1 114.2(12) 1_555 1_555 1_555
C13 O2 C1 99(3) 1_555 1_555 1_555
O5 O2 C13 24.9(9) 1_555 1_555 1_555
O5 O2 O1 88.3(9) 1_555 1_555 1_555
O5 O2 O5 80.3(11) 1_555 1_555 4_576
O5 O2 O4 146.9(11) 1_555 1_555 3_564
O5 O2 O1 131.7(10) 1_555 1_555 2_555
O5 O2 C2 77.8(10) 1_555 1_555 1_555
O5 O2 O3 92.5(11) 1_555 1_555 1_555
O5 O2 Al1 118.4(11) 1_555 1_555 1_555
O5 O2 C1 85(2) 1_555 1_555 1_555
C7 O2 O5 65.5(8) 1_555 1_555 1_555
C7 O2 C13 56.7(9) 1_555 1_555 1_555
C7 O2 O1 115.9(11) 1_555 1_555 1_555
C7 O2 O5 145.3(11) 1_555 1_555 4_576
C7 O2 O4 118.7(9) 1_555 1_555 3_564
C7 O2 O1 153.3(10) 1_555 1_555 2_555
C7 O2 C2 28.4(4) 1_555 1_555 1_555
C7 O2 O3 90.9(12) 1_555 1_555 1_555
C7 O2 Al1 152.8(11) 1_555 1_555 1_555
C7 O2 C1 60(2) 1_555 1_555 1_555
C12 O2 C7 27.8(3) 1_555 1_555 1_555
C12 O2 O5 47.4(7) 1_555 1_555 1_555
C12 O2 C13 30.7(7) 1_555 1_555 1_555
C12 O2 O1 91.8(9) 1_555 1_555 1_555
C12 O2 O5 120.3(10) 1_555 1_555 4_576
C12 O2 O4 119.8(9) 1_555 1_555 3_564
C12 O2 O1 178.9(8) 1_555 1_555 2_555
C12 O2 C2 54.6(6) 1_555 1_555 1_555
C12 O2 O3 110.2(14) 1_555 1_555 1_555
C12 O2 Al1 133.4(11) 1_555 1_555 1_555
C12 O2 C1 83(2) 1_555 1_555 1_555
Al1 O2 C12 142.7(10) 2_555 1_555 1_555
Al1 O2 C7 127.8(9) 2_555 1_555 1_555
Al1 O2 O5 105.0(8) 2_555 1_555 1_555
Al1 O2 C13 129.7(10) 2_555 1_555 1_555
Al1 O2 O1 114.9(12) 2_555 1_555 1_555
Al1 O2 O5 65.1(8) 2_555 1_555 4_576
Al1 O2 O4 96.7(11) 2_555 1_555 3_564
Al1 O2 O1 37.4(8) 2_555 1_555 2_555
Al1 O2 C2 100.7(8) 2_555 1_555 1_555
Al1 O2 O3 36.9(10) 2_555 1_555 1_555
Al1 O2 Al1 78.6(10) 2_555 1_555 1_555
Al1 O2 C1 68(2) 2_555 1_555 1_555
Al1 O3 C1 131(3) 2_555 1_555 1_555
O2 O3 Al1 99.7(16) 1_555 1_555 2_555
O2 O3 C1 32(2) 1_555 1_555 1_555
O5 O3 O2 113.4(15) 3_574 1_555 1_555
O5 O3 Al1 52.7(9) 3_574 1_555 2_555
O5 O3 C1 124(2) 3_574 1_555 1_555
C2 O3 O5 125.6(9) 1_555 1_555 3_574
C2 O3 O2 63.2(11) 1_555 1_555 1_555
C2 O3 Al1 161.6(16) 1_555 1_555 2_555
C2 O3 C1 31.3(19) 1_555 1_555 1_555
O1 O3 C2 151.6(14) 1_565 1_555 1_555
O1 O3 O5 64.1(10) 1_565 1_555 3_574
O1 O3 O2 142.3(15) 1_565 1_555 1_555
O1 O3 Al1 46.9(10) 1_565 1_555 2_555
O1 O3 C1 169.5(18) 1_565 1_555 1_555
O1 O3 O1 89.6(10) 2_555 1_555 1_565
O1 O3 C2 118.6(12) 2_555 1_555 1_555
O1 O3 O5 59.7(10) 2_555 1_555 3_574
O1 O3 O2 62.1(13) 2_555 1_555 1_555
O1 O3 Al1 43.1(10) 2_555 1_555 2_555
O1 O3 C1 90(2) 2_555 1_555 1_555
O4 O3 O1 58.6(9) 4_576 1_555 2_555
O4 O3 O1 58.6(9) 4_576 1_555 1_565
O4 O3 C2 137.7(11) 4_576 1_555 1_555
O4 O3 O5 91.1(12) 4_576 1_555 3_574
O4 O3 O2 84.6(11) 4_576 1_555 1_555
O4 O3 Al1 38.4(8) 4_576 1_555 2_555
O4 O3 C1 113(2) 4_576 1_555 1_555
C3 O3 O4 165.0(11) 1_555 1_555 4_576
C3 O3 O1 127.1(9) 1_555 1_555 2_555
C3 O3 O1 130.6(12) 1_555 1_555 1_565
C3 O3 C2 28.3(3) 1_555 1_555 1_555
C3 O3 O5 103.7(8) 1_555 1_555 3_574
C3 O3 O2 87.1(11) 1_555 1_555 1_555
C3 O3 Al1 156.3(10) 1_555 1_555 2_555
C3 O3 C1 56.4(18) 1_555 1_555 1_555
C13 O3 C3 92.2(8) 3_574 1_555 1_555
C13 O3 O4 102.7(12) 3_574 1_555 4_576
C13 O3 O1 79.9(11) 3_574 1_555 2_555
C13 O3 O1 59.6(9) 3_574 1_555 1_565
C13 O3 C2 118.8(9) 3_574 1_555 1_555
C13 O3 O5 20.2(10) 3_574 1_555 3_574
C13 O3 O2 130.3(14) 3_574 1_555 1_555
C13 O3 Al1 66.0(10) 3_574 1_555 2_555
C13 O3 C1 130.6(18) 3_574 1_555 1_555
O2 C1 O3 117(3) 1_555 1_555 1_555
C2 C1 O2 120(3) 1_555 1_555 1_555
C2 C1 O3 123(3) 1_555 1_555 1_555
C3 C1 C2 30.6(7) 1_555 1_555 1_555
C3 C1 O2 141(2) 1_555 1_555 1_555
C3 C1 O3 99(2) 1_555 1_555 1_555
C7 C1 C3 57.4(7) 1_555 1_555 1_555
C7 C1 C2 27.4(9) 1_555 1_555 1_555
C7 C1 O2 94(2) 1_555 1_555 1_555
C7 C1 O3 147(3) 1_555 1_555 1_555
Al1 C1 C7 172.5(14) 2_555 1_555 1_555
Al1 C1 C3 124.2(16) 2_555 1_555 1_555
Al1 C1 C2 152(2) 2_555 1_555 1_555
Al1 C1 O2 88(2) 2_555 1_555 1_555
Al1 C1 O3 29.7(18) 2_555 1_555 1_555
O1 C1 Al1 37.1(8) 2_555 1_555 2_555
O1 C1 C7 148.1(17) 2_555 1_555 1_555
O1 C1 C3 135.4(14) 2_555 1_555 1_555
O1 C1 C2 157(2) 2_555 1_555 1_555
O1 C1 O2 58(2) 2_555 1_555 1_555
O1 C1 O3 65(2) 2_555 1_555 1_555
O5 C1 O1 110.0(11) 1_555 1_555 2_555
O5 C1 Al1 106.4(10) 1_555 1_555 2_555
O5 C1 C7 67.6(11) 1_555 1_555 1_555
O5 C1 C3 114.6(16) 1_555 1_555 1_555
O5 C1 C2 87.4(18) 1_555 1_555 1_555
O5 C1 O2 69.8(19) 1_555 1_555 1_555
O5 C1 O3 110.0(18) 1_555 1_555 1_555
C12 C1 O5 45.0(7) 1_555 1_555 1_555
C12 C1 O1 130.2(14) 1_555 1_555 2_555
C12 C1 Al1 149.2(11) 1_555 1_555 2_555
C12 C1 C7 27.2(4) 1_555 1_555 1_555
C12 C1 C3 84.4(11) 1_555 1_555 1_555
C12 C1 C2 54.0(13) 1_555 1_555 1_555
C12 C1 O2 72(2) 1_555 1_555 1_555
C12 C1 O3 151(2) 1_555 1_555 1_555
Al1 C1 C12 94.7(11) 1_555 1_555 1_555
Al1 C1 O5 85.8(10) 1_555 1_555 1_555
Al1 C1 O1 35.5(8) 1_555 1_555 2_555
Al1 C1 Al1 67.8(8) 1_555 1_555 2_555
Al1 C1 C7 115.2(14) 1_555 1_555 1_555
Al1 C1 C3 147.3(14) 1_555 1_555 1_555
Al1 C1 C2 139(2) 1_555 1_555 1_555
Al1 C1 O2 22.4(18) 1_555 1_555 1_555
Al1 C1 O3 97(2) 1_555 1_555 1_555
O5 C13 O4 127(3) 1_555 1_555 1_555
C12 C13 O5 115(3) 1_555 1_555 1_555
C12 C13 O4 118(3) 1_555 1_555 1_555
C10 C13 C12 36.0(9) 1_555 1_555 1_555
C10 C13 O5 140(3) 1_555 1_555 1_555
C10 C13 O4 88(2) 1_555 1_555 1_555
Al1 C13 C10 105.3(16) 3_565 1_555 1_555
Al1 C13 C12 141(2) 3_565 1_555 1_555
Al1 C13 O5 98.9(17) 3_565 1_555 1_555
Al1 C13 O4 33.2(14) 3_565 1_555 1_555
C7 C13 Al1 161.7(17) 1_555 1_555 3_565
C7 C13 C10 56.4(6) 1_555 1_555 1_555
C7 C13 C12 20.6(8) 1_555 1_555 1_555
C7 C13 O5 97(2) 1_555 1_555 1_555
C7 C13 O4 135(2) 1_555 1_555 1_555
O2 C13 C7 63.8(9) 1_555 1_555 1_555
O2 C13 Al1 129.3(17) 1_555 1_555 3_565
O2 C13 C10 108.9(11) 1_555 1_555 1_555
O2 C13 C12 78.8(14) 1_555 1_555 1_555
O2 C13 O5 78(2) 1_555 1_555 1_555
O2 C13 O4 113(3) 1_555 1_555 1_555
O1 C13 O2 132.6(15) 3_565 1_555 1_555
O1 C13 C7 145.7(17) 3_565 1_555 1_555
O1 C13 Al1 39.2(8) 3_565 1_555 3_565
O1 C13 C10 118.5(17) 3_565 1_555 1_555
O1 C13 C12 143(2) 3_565 1_555 1_555
O1 C13 O5 65.4(17) 3_565 1_555 1_555
O1 C13 O4 72.3(18) 3_565 1_555 1_555
Al1 C13 O1 37.4(8) 4_576 1_555 3_565
Al1 C13 O2 101.0(14) 4_576 1_555 1_555
Al1 C13 C7 121.6(15) 4_576 1_555 1_555
Al1 C13 Al1 71.8(6) 4_576 1_555 3_565
Al1 C13 C10 141.2(18) 4_576 1_555 1_555
Al1 C13 C12 136(2) 4_576 1_555 1_555
Al1 C13 O5 28.2(13) 4_576 1_555 1_555
Al1 C13 O4 103.1(17) 4_576 1_555 1_555
O3 C13 Al1 35.9(8) 3_575 1_555 4_576
O3 C13 O1 49.8(9) 3_575 1_555 3_565
O3 C13 O2 115.4(15) 3_575 1_555 1_555
O3 C13 C7 97.0(13) 3_575 1_555 1_555
O3 C13 Al1 88.3(10) 3_575 1_555 3_565
O3 C13 C10 106.8(16) 3_575 1_555 1_555
O3 C13 C12 103.8(19) 3_575 1_555 1_555
O3 C13 O5 42(2) 3_575 1_555 1_555
O3 C13 O4 121(2) 3_575 1_555 1_555
Al1 O4 C13 125(2) 3_565 1_555 1_555
O5 O4 Al1 103.0(12) 1_555 1_555 3_565
O5 O4 C13 26.4(15) 1_555 1_555 1_555
C12 O4 O5 61.4(8) 1_555 1_555 1_555
C12 O4 Al1 148.2(16) 1_555 1_555 3_565
C12 O4 C13 35.1(16) 1_555 1_555 1_555
C10 O4 C12 32.5(2) 1_555 1_555 1_555
C10 O4 O5 88.7(10) 1_555 1_555 1_555
C10 O4 Al1 130.7(15) 1_555 1_555 3_565
C10 O4 C13 63.9(18) 1_555 1_555 1_555
O1 O4 C10 122.5(11) 4_566 1_555 1_555
O1 O4 C12 153.6(11) 4_566 1_555 1_555
O1 O4 O5 144.0(10) 4_566 1_555 1_555
O1 O4 Al1 44.1(8) 4_566 1_555 3_565
O1 O4 C13 169(2) 4_566 1_555 1_555
O2 O4 O1 57.1(10) 3_565 1_555 4_566
O2 O4 C10 85.3(9) 3_565 1_555 1_555
O2 O4 C12 112.2(11) 3_565 1_555 1_555
O2 O4 O5 115.0(14) 3_565 1_555 1_555
O2 O4 Al1 46.1(10) 3_565 1_555 3_565
O2 O4 C13 118(3) 3_565 1_555 1_555
O1 O4 O2 61.8(9) 3_565 1_555 3_565
O1 O4 O1 86.8(7) 3_565 1_555 4_566
O1 O4 C10 113.7(11) 3_565 1_555 1_555
O1 O4 C12 110.0(11) 3_565 1_555 1_555
O1 O4 O5 62.4(10) 3_565 1_555 1_555
O1 O4 Al1 42.7(9) 3_565 1_555 3_565
O1 O4 C13 83(2) 3_565 1_555 1_555
O3 O4 O1 58.2(9) 4_576 1_555 3_565
O3 O4 O2 85.5(9) 4_576 1_555 3_565
O3 O4 O1 54.3(9) 4_576 1_555 4_566
O3 O4 C10 170.1(13) 4_576 1_555 1_555
O3 O4 C12 152.0(12) 4_576 1_555 1_555
O3 O4 O5 91.8(10) 4_576 1_555 1_555
O3 O4 Al1 39.7(9) 4_576 1_555 3_565
O3 O4 C13 118(2) 4_576 1_555 1_555
O1 O4 O3 74.2(8) 1_555 1_555 4_576
O1 O4 O1 125.2(11) 1_555 1_555 3_565
O1 O4 O2 143.2(12) 1_555 1_555 3_565
O1 O4 O1 86.3(10) 1_555 1_555 4_566
O1 O4 C10 115.6(9) 1_555 1_555 1_555
O1 O4 C12 99.2(9) 1_555 1_555 1_555
O1 O4 O5 96.3(13) 1_555 1_555 1_555
O1 O4 Al1 110.6(12) 1_555 1_555 3_565
O1 O4 C13 98(3) 1_555 1_555 1_555
Al1 O5 C13 134(2) 4_576 1_555 1_555
O4 O5 Al1 111.6(12) 1_555 1_555 4_576
O4 O5 C13 26.2(16) 1_555 1_555 1_555
C12 O5 O4 63.0(7) 1_555 1_555 1_555
C12 O5 Al1 155.0(17) 1_555 1_555 4_576
C12 O5 C13 36.7(17) 1_555 1_555 1_555
O3 O5 C12 108.2(13) 3_575 1_555 1_555
O3 O5 O4 117.6(16) 3_575 1_555 1_555
O3 O5 Al1 50.7(11) 3_575 1_555 4_576
O3 O5 C13 118(3) 3_575 1_555 1_555
O1 O5 O3 67.5(11) 4_576 1_555 3_575
O1 O5 C12 145.5(12) 4_576 1_555 1_555
O1 O5 O4 150.8(13) 4_576 1_555 1_555
O1 O5 Al1 46.8(8) 4_576 1_555 4_576
O1 O5 C13 174(3) 4_576 1_555 1_555
O1 O5 O1 92.2(8) 3_565 1_555 4_576
O1 O5 O3 61.1(11) 3_565 1_555 3_575
O1 O5 C12 116.3(12) 3_565 1_555 1_555
O1 O5 O4 69.4(10) 3_565 1_555 1_555
O1 O5 Al1 45.3(9) 3_565 1_555 4_576
O1 O5 C13 89(2) 3_565 1_555 1_555
O2 O5 O1 57.4(10) 4_576 1_555 3_565
O2 O5 O1 63.8(9) 4_576 1_555 4_576
O2 O5 O3 95.8(10) 4_576 1_555 3_575
O2 O5 C12 147.7(12) 4_576 1_555 1_555
O2 O5 O4 87.1(10) 4_576 1_555 1_555
O2 O5 Al1 45.6(9) 4_576 1_555 4_576
O2 O5 C13 113(2) 4_576 1_555 1_555
O2 O5 O2 99.7(11) 1_555 1_555 4_576
O2 O5 O1 146.6(14) 1_555 1_555 3_565
O2 O5 O1 98.6(11) 1_555 1_555 4_576
O2 O5 O3 151.6(12) 1_555 1_555 3_575
O2 O5 C12 68.7(8) 1_555 1_555 1_555
O2 O5 O4 87.0(12) 1_555 1_555 1_555
O2 O5 Al1 136.2(15) 1_555 1_555 4_576
O2 O5 C13 77(2) 1_555 1_555 1_555
C1 O5 O2 24.9(9) 1_555 1_555 1_555
C1 O5 O2 113.5(13) 1_555 1_555 4_576
C1 O5 O1 170.0(15) 1_555 1_555 3_565
C1 O5 O1 86.4(11) 1_555 1_555 4_576
C1 O5 O3 126.8(13) 1_555 1_555 3_575
C1 O5 C12 68.8(8) 1_555 1_555 1_555
C1 O5 O4 107.8(13) 1_555 1_555 1_555
C1 O5 Al1 132.5(14) 1_555 1_555 4_576
C1 O5 C13 91(2) 1_555 1_555 1_555
C7 O5 C1 49.4(7) 1_555 1_555 1_555
C7 O5 O2 58.9(7) 1_555 1_555 1_555
C7 O5 O2 158.0(13) 1_555 1_555 4_576
C7 O5 O1 138.0(12) 1_555 1_555 3_565
C7 O5 O1 121.0(10) 1_555 1_555 4_576
C7 O5 O3 105.8(10) 1_555 1_555 3_575
C7 O5 C12 24.9(2) 1_555 1_555 1_555
C7 O5 O4 86.5(8) 1_555 1_555 1_555
C7 O5 Al1 154.7(14) 1_555 1_555 4_576
C7 O5 C13 60.5(17) 1_555 1_555 1_555
Al1 O5 C7 118.3(8) 3_565 1_555 1_555
Al1 O5 C1 138.0(12) 3_565 1_555 1_555
Al1 O5 O2 113.7(10) 3_565 1_555 1_555
Al1 O5 O2 62.7(7) 3_565 1_555 4_576
Al1 O5 O1 36.5(7) 3_565 1_555 3_565
Al1 O5 O1 120.6(8) 3_565 1_555 4_576
Al1 O5 O3 94.5(11) 3_565 1_555 3_575
Al1 O5 C12 93.5(8) 3_565 1_555 1_555
Al1 O5 O4 34.4(6) 3_565 1_555 1_555
Al1 O5 Al1 77.3(7) 3_565 1_555 4_576
Al1 O5 C13 58.5(17) 3_565 1_555 1_555
C7 C2 C3 118.790 1_555 1_555 1_555
C1 C2 C7 123.2(15) 1_555 1_555 1_555
C1 C2 C3 116.1(14) 1_555 1_555 1_555
O2 C2 C1 27.4(17) 1_555 1_555 1_555
O2 C2 C7 97.6(6) 1_555 1_555 1_555
O2 C2 C3 135.6(6) 1_555 1_555 1_555
C4 C2 O2 150.9(5) 1_555 1_555 1_555
C4 C2 C1 142.8(14) 1_555 1_555 1_555
C4 C2 C7 89.971 1_555 1_555 1_555
C4 C2 C3 28.861 1_555 1_555 1_555
O3 C2 C4 125.0(5) 1_555 1_555 1_555
O3 C2 O2 52.8(9) 1_555 1_555 1_555
O3 C2 C1 25.5(17) 1_555 1_555 1_555
O3 C2 C7 145.0(5) 1_555 1_555 1_555
O3 C2 C3 96.2(5) 1_555 1_555 1_555
C6 C2 O3 175.9(6) 1_555 1_555 1_555
C6 C2 C4 58.943 1_555 1_555 1_555
C6 C2 O2 123.3(6) 1_555 1_555 1_555
C6 C2 C1 150.7(16) 1_555 1_555 1_555
C6 C2 C7 31.082 1_555 1_555 1_555
C6 C2 C3 87.800 1_555 1_555 1_555
C12 C2 C6 58.903 1_555 1_555 1_555
C12 C2 O3 117.2(5) 1_555 1_555 1_555
C12 C2 C4 117.747 1_555 1_555 1_555
C12 C2 O2 73.8(6) 1_555 1_555 1_555
C12 C2 C1 96.9(15) 1_555 1_555 1_555
C12 C2 C7 27.821 1_555 1_555 1_555
C12 C2 C3 146.463 1_555 1_555 1_555
C5 C2 C12 88.529 1_555 1_555 1_555
C5 C2 C6 29.661 1_555 1_555 1_555
C5 C2 O3 154.3(5) 1_555 1_555 1_555
C5 C2 C4 29.285 1_555 1_555 1_555
C5 C2 O2 144.7(5) 1_555 1_555 1_555
C5 C2 C1 163.1(13) 1_555 1_555 1_555
C5 C2 C7 60.718 1_555 1_555 1_555
C5 C2 C3 58.146 1_555 1_555 1_555
C2 C3 C4 121.739 1_555 1_555 1_555
C5 C3 C2 91.893 1_555 1_555 1_555
C5 C3 C4 29.847 1_555 1_555 1_555
C7 C3 C5 61.082 1_555 1_555 1_555
C7 C3 C2 30.862 1_555 1_555 1_555
C7 C3 C4 90.921 1_555 1_555 1_555
C1 C3 C7 63.6(10) 1_555 1_555 1_555
C1 C3 C5 123.3(10) 1_555 1_555 1_555
C1 C3 C2 33.3(10) 1_555 1_555 1_555
C1 C3 C4 152.0(10) 1_555 1_555 1_555
C6 C3 C1 93.8(10) 1_555 1_555 1_555
C6 C3 C7 30.963 1_555 1_555 1_555
C6 C3 C5 30.122 1_555 1_555 1_555
C6 C3 C2 61.777 1_555 1_555 1_555
C6 C3 C4 59.968 1_555 1_555 1_555
O3 C3 C6 117.3(5) 1_555 1_555 1_555
O3 C3 C1 24.9(11) 1_555 1_555 1_555
O3 C3 C7 86.4(5) 1_555 1_555 1_555
O3 C3 C5 147.4(5) 1_555 1_555 1_555
O3 C3 C2 55.5(5) 1_555 1_555 1_555
O3 C3 C4 176.8(6) 1_555 1_555 1_555
C3 C4 C5 120.163 1_555 1_555 1_555
C6 C4 C3 90.146 1_555 1_555 1_555
C6 C4 C5 30.019 1_555 1_555 1_555
C2 C4 C6 60.751 1_555 1_555 1_555
C2 C4 C3 29.399 1_555 1_555 1_555
C2 C4 C5 90.764 1_555 1_555 1_555
C7 C4 C2 30.380 1_555 1_555 1_555
C7 C4 C6 30.400 1_555 1_555 1_555
C7 C4 C3 59.757 1_555 1_555 1_555
C7 C4 C5 60.418 1_555 1_555 1_555
C6 C5 C4 120.340 1_555 1_555 1_555
C8 C5 C6 30.955 1_555 1_555 1_555
C8 C5 C4 151.289 1_555 1_555 1_555
C3 C5 C8 121.299 1_555 1_555 1_555
C3 C5 C6 90.353 1_555 1_555 1_555
C3 C5 C4 29.990 1_555 1_555 1_555
C7 C5 C3 60.414 1_555 1_555 1_555
C7 C5 C8 60.901 1_555 1_555 1_555
C7 C5 C6 29.946 1_555 1_555 1_555
C7 C5 C4 90.396 1_555 1_555 1_555
C2 C5 C7 30.478 1_555 1_555 1_555
C2 C5 C3 29.961 1_555 1_555 1_555
C2 C5 C8 91.339 1_555 1_555 1_555
C2 C5 C6 60.398 1_555 1_555 1_555
C2 C5 C4 59.951 1_555 1_555 1_555
C8 C6 C5 118.099 1_555 1_555 1_555
C7 C6 C8 120.959 1_555 1_555 1_555
C7 C6 C5 120.942 1_555 1_555 1_555
C9 C6 C7 91.320 1_555 1_555 1_555
C9 C6 C8 29.639 1_555 1_555 1_555
C9 C6 C5 147.738 1_555 1_555 1_555
C4 C6 C9 177.356 1_555 1_555 1_555
C4 C6 C7 91.304 1_555 1_555 1_555
C4 C6 C8 147.734 1_555 1_555 1_555
C4 C6 C5 29.641 1_555 1_555 1_555
C12 C6 C4 122.333 1_555 1_555 1_555
C12 C6 C9 60.301 1_555 1_555 1_555
C12 C6 C7 31.084 1_555 1_555 1_555
C12 C6 C8 89.927 1_555 1_555 1_555
C12 C6 C5 151.920 1_555 1_555 1_555
C2 C6 C12 62.136 1_555 1_555 1_555
C2 C6 C4 60.306 1_555 1_555 1_555
C2 C6 C9 122.305 1_555 1_555 1_555
C2 C6 C7 31.052 1_555 1_555 1_555
C2 C6 C8 151.900 1_555 1_555 1_555
C2 C6 C5 89.941 1_555 1_555 1_555
C10 C6 C2 92.475 1_555 1_555 1_555
C10 C6 C12 30.427 1_555 1_555 1_555
C10 C6 C4 152.753 1_555 1_555 1_555
C10 C6 C9 29.877 1_555 1_555 1_555
C10 C6 C7 61.453 1_555 1_555 1_555
C10 C6 C8 59.513 1_555 1_555 1_555
C10 C6 C5 177.490 1_555 1_555 1_555
C3 C6 C10 122.880 1_555 1_555 1_555
C3 C6 C2 30.422 1_555 1_555 1_555
C3 C6 C12 92.489 1_555 1_555 1_555
C3 C6 C4 29.886 1_555 1_555 1_555
C3 C6 C9 152.727 1_555 1_555 1_555
C3 C6 C7 61.428 1_555 1_555 1_555
C3 C6 C8 177.377 1_555 1_555 1_555
C3 C6 C5 59.525 1_555 1_555 1_555
C2 C7 C12 124.346 1_555 1_555 1_555
C6 C7 C2 117.866 1_555 1_555 1_555
C6 C7 C12 117.789 1_555 1_555 1_555
C10 C7 C6 87.570 1_555 1_555 1_555
C10 C7 C2 154.428 1_555 1_555 1_555
C10 C7 C12 30.332 1_555 1_555 1_555
C3 C7 C10 175.168 1_555 1_555 1_555
C3 C7 C6 87.609 1_555 1_555 1_555
C3 C7 C2 30.348 1_555 1_555 1_555
C3 C7 C12 154.500 1_555 1_555 1_555
C5 C7 C3 58.504 1_555 1_555 1_555
C5 C7 C10 116.678 1_555 1_555 1_555
C5 C7 C6 29.112 1_555 1_555 1_555
C5 C7 C2 88.804 1_555 1_555 1_555
C5 C7 C12 146.812 1_555 1_555 1_555
C8 C7 C5 58.219 1_555 1_555 1_555
C8 C7 C3 116.709 1_555 1_555 1_555
C8 C7 C10 58.467 1_555 1_555 1_555
C8 C7 C6 29.108 1_555 1_555 1_555
C8 C7 C2 146.879 1_555 1_555 1_555
C8 C7 C12 88.731 1_555 1_555 1_555
C1 C7 C8 166.9(8) 1_555 1_555 1_555
C1 C7 C5 116.4(7) 1_555 1_555 1_555
C1 C7 C3 59.0(7) 1_555 1_555 1_555
C1 C7 C10 125.6(8) 1_555 1_555 1_555
C1 C7 C6 144.3(7) 1_555 1_555 1_555
C1 C7 C2 29.3(8) 1_555 1_555 1_555
C1 C7 C12 96.6(7) 1_555 1_555 1_555
C13 C7 C1 76.1(11) 1_555 1_555 1_555
C13 C7 C8 110.6(9) 1_555 1_555 1_555
C13 C7 C5 166.7(9) 1_555 1_555 1_555
C13 C7 C3 132.2(9) 1_555 1_555 1_555
C13 C7 C10 52.6(9) 1_555 1_555 1_555
C13 C7 C6 139.3(9) 1_555 1_555 1_555
C13 C7 C2 102.5(9) 1_555 1_555 1_555
C13 C7 C12 22.4(9) 1_555 1_555 1_555
C9 C7 C13 81.7(9) 1_555 1_555 1_555
C9 C7 C1 152.9(8) 1_555 1_555 1_555
C9 C7 C8 29.171 1_555 1_555 1_555
C9 C7 C5 87.390 1_555 1_555 1_555
C9 C7 C3 145.870 1_555 1_555 1_555
C9 C7 C10 29.301 1_555 1_555 1_555
C9 C7 C6 58.278 1_555 1_555 1_555
C9 C7 C2 175.056 1_555 1_555 1_555
C9 C7 C12 59.605 1_555 1_555 1_555
C4 C7 C9 116.574 1_555 1_555 1_555
C4 C7 C13 160.5(9) 1_555 1_555 1_555
C4 C7 C1 87.8(7) 1_555 1_555 1_555
C4 C7 C8 87.403 1_555 1_555 1_555
C4 C7 C5 29.186 1_555 1_555 1_555
C4 C7 C3 29.322 1_555 1_555 1_555
C4 C7 C10 145.863 1_555 1_555 1_555
C4 C7 C6 58.296 1_555 1_555 1_555
C4 C7 C2 59.649 1_555 1_555 1_555
C4 C7 C12 175.202 1_555 1_555 1_555
O2 C7 C4 108.6(4) 1_555 1_555 1_555
O2 C7 C9 127.6(4) 1_555 1_555 1_555
O2 C7 C13 59.6(10) 1_555 1_555 1_555
O2 C7 C1 25.5(10) 1_555 1_555 1_555
O2 C7 C8 148.9(4) 1_555 1_555 1_555
O2 C7 C5 133.7(4) 1_555 1_555 1_555
O2 C7 C3 81.9(4) 1_555 1_555 1_555
O2 C7 C10 102.3(4) 1_555 1_555 1_555
O2 C7 C6 152.3(4) 1_555 1_555 1_555
O2 C7 C2 54.0(4) 1_555 1_555 1_555
O2 C7 C12 76.2(4) 1_555 1_555 1_555
O5 C7 O2 55.6(7) 1_555 1_555 1_555
O5 C7 C4 138.1(4) 1_555 1_555 1_555
O5 C7 C9 100.2(5) 1_555 1_555 1_555
O5 C7 C13 22.8(9) 1_555 1_555 1_555
O5 C7 C1 63.0(8) 1_555 1_555 1_555
O5 C7 C8 127.1(5) 1_555 1_555 1_555
O5 C7 C5 157.8(5) 1_555 1_555 1_555
O5 C7 C3 112.0(5) 1_555 1_555 1_555
O5 C7 C10 72.6(5) 1_555 1_555 1_555
O5 C7 C6 151.0(5) 1_555 1_555 1_555
O5 C7 C2 84.5(5) 1_555 1_555 1_555
O5 C7 C12 43.9(4) 1_555 1_555 1_555
C6 C8 C9 120.317 1_555 1_555 1_555
C5 C8 C6 30.946 1_555 1_555 1_555
C5 C8 C9 151.262 1_555 1_555 1_555
C10 C8 C5 121.283 1_555 1_555 1_555
C10 C8 C6 90.341 1_555 1_555 1_555
C10 C8 C9 29.983 1_555 1_555 1_555
C7 C8 C10 60.412 1_555 1_555 1_555
C7 C8 C5 60.880 1_555 1_555 1_555
C7 C8 C6 29.933 1_555 1_555 1_555
C7 C8 C9 90.383 1_555 1_555 1_555
C12 C8 C7 30.480 1_555 1_555 1_555
C12 C8 C10 29.967 1_555 1_555 1_555
C12 C8 C5 91.321 1_555 1_555 1_555
C12 C8 C6 60.387 1_555 1_555 1_555
C12 C8 C9 59.949 1_555 1_555 1_555
C10 C9 C8 120.173 1_555 1_555 1_555
C6 C9 C10 90.136 1_555 1_555 1_555
C6 C9 C8 30.044 1_555 1_555 1_555
C12 C9 C6 60.736 1_555 1_555 1_555
C12 C9 C10 29.407 1_555 1_555 1_555
C12 C9 C8 90.767 1_555 1_555 1_555
C7 C9 C12 30.368 1_555 1_555 1_555
C7 C9 C6 30.402 1_555 1_555 1_555
C7 C9 C10 59.744 1_555 1_555 1_555
C7 C9 C8 60.446 1_555 1_555 1_555
C12 C10 C9 121.737 1_555 1_555 1_555
C13 C10 C12 40.3(9) 1_555 1_555 1_555
C13 C10 C9 160.5(9) 1_555 1_555 1_555
C8 C10 C13 131.5(9) 1_555 1_555 1_555
C8 C10 C12 91.894 1_555 1_555 1_555
C8 C10 C9 29.845 1_555 1_555 1_555
C7 C10 C8 61.121 1_555 1_555 1_555
C7 C10 C13 71.0(9) 1_555 1_555 1_555
C7 C10 C12 30.843 1_555 1_555 1_555
C7 C10 C9 90.955 1_555 1_555 1_555
O4 C10 C7 96.2(6) 1_555 1_555 1_555
O4 C10 C8 156.8(6) 1_555 1_555 1_555
O4 C10 C13 28.3(11) 1_555 1_555 1_555
O4 C10 C12 65.7(6) 1_555 1_555 1_555
O4 C10 C9 170.8(5) 1_555 1_555 1_555
C6 C10 O4 127.0(6) 1_555 1_555 1_555
C6 C10 C7 30.977 1_555 1_555 1_555
C6 C10 C8 30.146 1_555 1_555 1_555
C6 C10 C13 101.6(9) 1_555 1_555 1_555
C6 C10 C12 61.761 1_555 1_555 1_555
C6 C10 C9 59.987 1_555 1_555 1_555
C7 C12 C10 118.825 1_555 1_555 1_555
C13 C12 C7 137.0(16) 1_555 1_555 1_555
C13 C12 C10 103.8(16) 1_555 1_555 1_555
O5 C12 C13 28.5(17) 1_555 1_555 1_555
O5 C12 C7 111.2(6) 1_555 1_555 1_555
O5 C12 C10 125.2(6) 1_555 1_555 1_555
O4 C12 O5 55.6(8) 1_555 1_555 1_555
O4 C12 C13 27.1(17) 1_555 1_555 1_555
O4 C12 C7 157.4(6) 1_555 1_555 1_555
O4 C12 C10 81.7(6) 1_555 1_555 1_555
C9 C12 O4 110.4(6) 1_555 1_555 1_555
C9 C12 O5 147.6(7) 1_555 1_555 1_555
C9 C12 C13 132.1(15) 1_555 1_555 1_555
C9 C12 C7 90.027 1_555 1_555 1_555
C9 C12 C10 28.856 1_555 1_555 1_555
C6 C12 C9 58.963 1_555 1_555 1_555
C6 C12 O4 167.3(5) 1_555 1_555 1_555
C6 C12 O5 137.1(6) 1_555 1_555 1_555
C6 C12 C13 165.6(16) 1_555 1_555 1_555
C6 C12 C7 31.128 1_555 1_555 1_555
C6 C12 C10 87.812 1_555 1_555 1_555
C2 C12 C6 58.961 1_555 1_555 1_555
C2 C12 C9 117.804 1_555 1_555 1_555
C2 C12 O4 130.5(6) 1_555 1_555 1_555
C2 C12 O5 86.4(6) 1_555 1_555 1_555
C2 C12 C13 109.8(16) 1_555 1_555 1_555
C2 C12 C7 27.833 1_555 1_555 1_555
C2 C12 C10 146.467 1_555 1_555 1_555
C8 C12 C2 88.610 1_555 1_555 1_555
C8 C12 C6 29.686 1_555 1_555 1_555
C8 C12 C9 29.284 1_555 1_555 1_555
C8 C12 O4 139.4(6) 1_555 1_555 1_555
C8 C12 O5 154.5(7) 1_555 1_555 1_555
C8 C12 C13 159.9(15) 1_555 1_555 1_555
C8 C12 C7 60.788 1_555 1_555 1_555
C8 C12 C10 58.139 1_555 1_555 1_555
O2 C12 C8 129.3(4) 1_555 1_555 1_555
O2 C12 C2 51.6(4) 1_555 1_555 1_555
O2 C12 C6 104.2(4) 1_555 1_555 1_555
O2 C12 C9 147.9(4) 1_555 1_555 1_555
O2 C12 O4 81.4(8) 1_555 1_555 1_555
O2 C12 O5 63.8(8) 1_555 1_555 1_555
O2 C12 C13 70.5(16) 1_555 1_555 1_555
O2 C12 C7 76.1(4) 1_555 1_555 1_555
O2 C12 C10 147.6(4) 1_555 1_555 1_555
C1 C12 O2 24.3(8) 1_555 1_555 1_555
C1 C12 C8 116.0(5) 1_555 1_555 1_555
C1 C12 C2 29.1(6) 1_555 1_555 1_555
C1 C12 C6 87.0(5) 1_555 1_555 1_555
C1 C12 C9 143.9(5) 1_555 1_555 1_555
C1 C12 O4 101.5(8) 1_555 1_555 1_555
C1 C12 O5 66.2(8) 1_555 1_555 1_555
C1 C12 C13 83.7(16) 1_555 1_555 1_555
C1 C12 C7 56.2(5) 1_555 1_555 1_555
C1 C12 C10 165.8(6) 1_555 1_555 1_555
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 O4 1.83(2) 1_555 3_564
Al1 O1 1.86(3) 1_555 2_555
Al1 O1 1.88(3) 1_555 1_555
Al1 O3 1.89(4) 1_555 2_545
Al1 O5 1.94(2) 1_555 4_576
Al1 O2 1.97(4) 1_555 1_555
Al1 C13 2.73(4) 1_555 3_564
Al1 C1 2.87(4) 1_555 2_545
Al1 C13 2.94(3) 1_555 4_576
Al1 C1 3.09(4) 1_555 1_555
Al1 O2 3.10(3) 1_555 2_545
Al1 O5 3.16(3) 1_555 3_564
O1 Al1 1.86(3) 1_555 2_545
O1 Al1 1.88(3) 1_555 1_555
O1 O3 2.55(4) 1_555 1_545
O1 O5 2.57(4) 1_555 4_576
O1 O2 2.58(4) 1_555 2_545
O1 O5 2.62(3) 1_555 3_564
O1 O4 2.67(3) 1_555 4_566
O1 O3 2.75(4) 1_555 2_545
O1 O4 2.76(3) 1_555 3_564
O1 O2 2.82(4) 1_555 1_555
O1 C13 2.88(3) 1_555 3_564
O1 C1 3.03(5) 1_555 2_545
O1 O4 3.05(4) 1_555 1_555
O2 C1 1.28(5) 1_555 1_555
O2 Al1 1.97(4) 1_555 1_555
O2 O3 2.16(4) 1_555 1_555
O2 C2 2.42(3) 1_555 1_555
O2 O1 2.58(4) 1_555 2_555
O2 O4 2.73(4) 1_555 3_564
O2 O5 2.76(3) 1_555 4_576
O2 O1 2.82(4) 1_555 1_555
O2 C13 2.85(5) 1_555 1_555
O2 O5 2.85(4) 1_555 1_555
O2 C7 2.96(3) 1_555 1_555
O2 C12 2.96(3) 1_555 1_555
O2 Al1 3.10(3) 1_555 2_555
O3 C1 1.25(5) 1_555 1_555
O3 Al1 1.89(4) 1_555 2_555
O3 O2 2.16(4) 1_555 1_555
O3 O5 2.37(4) 1_555 3_574
O3 C2 2.44(3) 1_555 1_555
O3 O1 2.55(4) 1_555 1_565
O3 O1 2.75(4) 1_555 2_555
O3 O4 2.89(3) 1_555 4_576
O3 C3 2.94(3) 1_555 1_555
O3 C13 3.15(5) 1_555 3_574
C1 O3 1.25(5) 1_555 1_555
C1 O2 1.28(5) 1_555 1_555
C1 C2 1.51(4) 1_555 1_555
C1 C3 2.47(3) 1_555 1_555
C1 C7 2.58(4) 1_555 1_555
C1 Al1 2.87(4) 1_555 2_555
C1 O1 3.03(5) 1_555 2_555
C1 O5 3.03(4) 1_555 1_555
C1 C12 3.09(4) 1_555 1_555
C1 Al1 3.09(4) 1_555 1_555
C13 O4 1.22(5) 1_555 1_555
C13 O5 1.23(4) 1_555 1_555
C13 C12 1.54(3) 1_555 1_555
C13 C10 2.32(4) 1_555 1_555
C13 Al1 2.73(4) 1_555 3_565
C13 C7 2.76(3) 1_555 1_555
C13 O2 2.85(5) 1_555 1_555
C13 O1 2.88(3) 1_555 3_565
C13 Al1 2.94(3) 1_555 4_576
C13 O3 3.15(5) 1_555 3_575
O4 C13 1.22(5) 1_555 1_555
O4 Al1 1.83(2) 1_555 3_565
O4 O5 2.20(3) 1_555 1_555
O4 C12 2.375(19) 1_555 1_555
O4 C10 2.578(18) 1_555 1_555
O4 O1 2.67(3) 1_555 4_566
O4 O2 2.73(4) 1_555 3_565
O4 O1 2.76(3) 1_555 3_565
O4 O3 2.89(3) 1_555 4_576
O4 O1 3.05(4) 1_555 1_555
O5 C13 1.23(4) 1_555 1_555
O5 Al1 1.94(2) 1_555 4_576
O5 O4 2.20(3) 1_555 1_555
O5 C12 2.34(2) 1_555 1_555
O5 O3 2.37(4) 1_555 3_575
O5 O1 2.57(4) 1_555 4_576
O5 O1 2.62(3) 1_555 3_565
O5 O2 2.76(3) 1_555 4_576
O5 O2 2.85(4) 1_555 1_555
O5 C1 3.03(4) 1_555 1_555
O5 C7 3.15(2) 1_555 1_555
O5 Al1 3.16(3) 1_555 3_565
C2 C3 1.40174 1_555 1_555
C2 C7 1.42317 1_555 1_555
C2 C1 1.51(4) 1_555 1_555
C2 O2 2.42(3) 1_555 1_555
C2 C4 2.42843 1_555 1_555
C2 O3 2.44(3) 1_555 1_555
C2 C6 2.43912 1_555 1_555
C2 C12 2.51667 1_555 1_555
C2 C5 2.80526 1_555 1_555
C3 C4 1.37830 1_555 1_555
C3 C2 1.40174 1_555 1_555
C3 C5 2.38407 1_555 1_555
C3 C7 2.43141 1_555 1_555
C3 C1 2.47(3) 1_555 1_555
C3 C6 2.76617 1_555 1_555
C3 O3 2.94(3) 1_555 1_555
C4 C5 1.37233 1_555 1_555
C4 C3 1.37830 1_555 1_555
C4 C6 2.39481 1_555 1_555
C4 C2 2.42843 1_555 1_555
C4 C7 2.81411 1_555 1_555
C5 C4 1.37233 1_555 1_555
C5 C6 1.38823 1_555 1_555
C5 C8 2.38143 1_555 1_555
C5 C3 2.38407 1_555 1_555
C5 C7 2.44735 1_555 1_555
C5 C2 2.80526 1_555 1_555
C6 C5 1.38823 1_555 1_555
C6 C8 1.38859 1_555 1_555
C6 C7 1.42440 1_555 1_555
C6 C9 2.39420 1_555 1_555
C6 C4 2.39481 1_555 1_555
C6 C12 2.43763 1_555 1_555
C6 C2 2.43912 1_555 1_555
C6 C10 2.76493 1_555 1_555
C6 C3 2.76617 1_555 1_555
C7 C12 1.42258 1_555 1_555
C7 C2 1.42317 1_555 1_555
C7 C6 1.42440 1_555 1_555
C7 C10 2.43097 1_555 1_555
C7 C3 2.43141 1_555 1_555
C7 C5 2.44735 1_555 1_555
C7 C8 2.44787 1_555 1_555
C7 C1 2.58(4) 1_555 1_555
C7 C13 2.76(3) 1_555 1_555
C7 C9 2.81393 1_555 1_555
C7 C4 2.81411 1_555 1_555
C7 O2 2.96(3) 1_555 1_555
C7 O5 3.15(2) 1_555 1_555
C8 C9 1.37158 1_555 1_555
C8 C6 1.38859 1_555 1_555
C8 C5 2.38143 1_555 1_555
C8 C10 2.38270 1_555 1_555
C8 C7 2.44787 1_555 1_555
C8 C12 2.80385 1_555 1_555
C9 C8 1.37158 1_555 1_555
C9 C10 1.37734 1_555 1_555
C9 C6 2.39420 1_555 1_555
C9 C12 2.42718 1_555 1_555
C9 C7 2.81393 1_555 1_555
C10 C9 1.37734 1_555 1_555
C10 C12 1.40129 1_555 1_555
C10 C13 2.32(4) 1_555 1_555
C10 C8 2.38270 1_555 1_555
C10 C7 2.43097 1_555 1_555
C10 O4 2.578(18) 1_555 1_555
C10 C6 2.76493 1_555 1_555
C12 C10 1.40129 1_555 1_555
C12 C7 1.42258 1_555 1_555
C12 C13 1.54(3) 1_555 1_555
C12 O5 2.34(2) 1_555 1_555
C12 O4 2.375(19) 1_555 1_555
C12 C9 2.42718 1_555 1_555
C12 C6 2.43763 1_555 1_555
C12 C2 2.51667 1_555 1_555
C12 C8 2.80385 1_555 1_555
C12 O2 2.96(3) 1_555 1_555
C12 C1 3.09(4) 1_555 1_555
loop_
_pd_proc_point_id
_pd_meas_2theta_scan
_pd_proc_intensity_total
_pd_calc_intensity_total
_pd_proc_ls_weight
1 2.50500 5740.88273 6368.00000 0.00016
2 2.52000 5744.03677 6100.00000 0.00016
3 2.53500 5747.09508 6292.00000 0.00016
4 2.55000 5750.05847 6207.00000 0.00016
5 2.56500 5752.92772 6104.00000 0.00016
6 2.58000 5755.70363 6383.00000 0.00016
7 2.59500 5758.38697 6144.00000 0.00016
8 2.61000 5760.97853 6213.00000 0.00016
9 2.62500 5763.47908 5995.00000 0.00017
10 2.64000 5765.88941 5958.00000 0.00017
11 2.65500 5768.21027 5968.00000 0.00017
12 2.67000 5770.44244 6079.00000 0.00016
13 2.68500 5772.58668 5994.00000 0.00017
14 2.70000 5774.64376 6095.00000 0.00016
15 2.71500 5776.61443 6357.00000 0.00016
16 2.73000 5778.49945 6025.00000 0.00017
17 2.74500 5780.29956 6169.00000 0.00016
18 2.76000 5782.01552 5849.00000 0.00017
19 2.77500 5783.64808 5681.00000 0.00018
20 2.79000 5785.19798 5866.00000 0.00017
21 2.80500 5786.66595 5857.00000 0.00017
22 2.82000 5788.05274 5827.00000 0.00017
23 2.83500 5789.35907 5860.00000 0.00017
24 2.85000 5790.58569 5823.00000 0.00017
25 2.86500 5791.73332 5982.00000 0.00017
26 2.88000 5792.80268 5865.00000 0.00017
27 2.89500 5793.79451 5819.00000 0.00017
28 2.91000 5794.70951 5804.00000 0.00017
29 2.92500 5795.54842 5815.00000 0.00017
30 2.94000 5796.31194 5739.00000 0.00017
31 2.95500 5797.00079 5808.00000 0.00017
32 2.97000 5797.61569 5846.00000 0.00017
33 2.98500 5798.15733 5669.00000 0.00018
34 3.00000 5798.62643 5794.00000 0.00017
35 3.01500 5799.02370 5703.00000 0.00018
36 3.03000 5799.34982 5899.00000 0.00017
37 3.04500 5799.60552 5775.00000 0.00017
38 3.06000 5799.79147 5674.00000 0.00018
39 3.07500 5799.90839 5772.00000 0.00017
40 3.09000 5799.95696 5859.00000 0.00017
41 3.10500 5799.93788 5667.00000 0.00018
42 3.12000 5799.85184 5466.00000 0.00018
43 3.13500 5799.69953 5702.00000 0.00018
44 3.15000 5799.48163 5603.00000 0.00018
45 3.16500 5799.19884 5663.00000 0.00018
46 3.18000 5798.85183 5629.00000 0.00018
47 3.19500 5798.44130 5743.00000 0.00017
48 3.21000 5797.96792 5801.00000 0.00017
49 3.22500 5797.43238 5627.00000 0.00018
50 3.24000 5796.83536 5835.00000 0.00017
51 3.25500 5796.17754 5501.00000 0.00018
52 3.27000 5795.45959 5471.00000 0.00018
53 3.28500 5794.68220 5430.00000 0.00018
54 3.30000 5793.84604 5518.00000 0.00018
55 3.31500 5792.95179 5650.00000 0.00018
56 3.33000 5792.00013 5688.00000 0.00018
57 3.34500 5790.99174 5627.00000 0.00018
58 3.36000 5789.92728 5580.00000 0.00018
59 3.37500 5788.80745 5581.00000 0.00018
60 3.39000 5787.63292 5547.00000 0.00018
61 3.40500 5786.40437 5591.00000 0.00018
62 3.42000 5785.12247 5510.00000 0.00018
63 3.43500 5783.78790 5605.00000 0.00018
64 3.45000 5782.40135 5577.00000 0.00018
65 3.46500 5780.96350 5714.00000 0.00018
66 3.48000 5779.47503 5366.00000 0.00019
67 3.49500 5777.93663 5493.00000 0.00018
68 3.51000 5776.34898 5463.00000 0.00018
69 3.52500 5774.71278 5690.00000 0.00018
70 3.54000 5773.02871 5603.00000 0.00018
71 3.55500 5771.29748 5487.00000 0.00018
72 3.57000 5769.51977 5593.00000 0.00018
73 3.58500 5767.69628 5620.00000 0.00018
74 3.60000 5765.82773 5664.00000 0.00018
75 3.61500 5763.91482 5485.00000 0.00018
76 3.63000 5761.95826 5464.00000 0.00018
77 3.64500 5759.95877 5530.00000 0.00018
78 3.66000 5757.91708 5666.00000 0.00018
79 3.67500 5755.83390 5558.00000 0.00018
80 3.69000 5753.70997 5372.00000 0.00019
81 3.70500 5751.54604 5710.00000 0.00018
82 3.72000 5749.34284 5638.00000 0.00018
83 3.73500 5747.10113 5702.00000 0.00018
84 3.75000 5744.82168 5469.00000 0.00018
85 3.76500 5742.50525 5578.00000 0.00018
86 3.78000 5740.15263 5478.00000 0.00018
87 3.79500 5737.76460 5431.00000 0.00018
88 3.81000 5735.34195 5522.00000 0.00018
89 3.82500 5732.88551 5412.00000 0.00018
90 3.84000 5730.39610 5626.00000 0.00018
91 3.85500 5727.87454 5523.00000 0.00018
92 3.87000 5725.32170 5453.00000 0.00018
93 3.88500 5722.73843 5516.00000 0.00018
94 3.90000 5720.12561 5420.00000 0.00018
95 3.91500 5717.48415 5581.00000 0.00018
96 3.93000 5714.81495 5610.00000 0.00018
97 3.94500 5712.11896 5546.00000 0.00018
98 3.96000 5709.39713 5745.00000 0.00017
99 3.97500 5706.65043 5506.00000 0.00018
100 3.99000 5703.87987 5500.00000 0.00018
101 4.00500 5701.08648 5644.00000 0.00018
102 4.02000 5698.27131 5763.00000 0.00017
103 4.03500 5695.43546 5564.00000 0.00018
104 4.05000 5692.58003 5542.00000 0.00018
105 4.06500 5689.70617 5726.00000 0.00017
106 4.08000 5686.81509 5652.00000 0.00018
107 4.09500 5683.90800 5558.00000 0.00018
108 4.11000 5680.98618 5513.00000 0.00018
109 4.12500 5678.05094 5351.00000 0.00019
110 4.14000 5675.10366 5482.00000 0.00018
111 4.15500 5672.14575 5661.00000 0.00018
112 4.17000 5669.17869 5550.00000 0.00018
113 4.18500 5666.20403 5510.00000 0.00018
114 4.20000 5663.22337 5654.00000 0.00018
115 4.21500 5660.23840 5712.00000 0.00018
116 4.23000 5657.25089 5739.00000 0.00017
117 4.24500 5654.26268 5446.00000 0.00018
118 4.26000 5651.27573 5449.00000 0.00018
119 4.27500 5648.29208 5595.00000 0.00018
120 4.29000 5645.31389 5527.00000 0.00018
121 4.30500 5642.34347 5640.00000 0.00018
122 4.32000 5639.38323 5638.00000 0.00018
123 4.33500 5636.43575 5663.00000 0.00018
124 4.35000 5633.50376 5625.00000 0.00018
125 4.36500 5630.59019 5555.00000 0.00018
126 4.38000 5627.69817 5661.00000 0.00018
127 4.39500 5624.83103 5489.00000 0.00018
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