#------------------------------------------------------------------------------
#$Date: 2020-01-04 05:30:46 +0200 (Sat, 04 Jan 2020) $
#$Revision: 246562 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/91/4129129.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_4129129
loop_
_publ_author_name
'Pei, Xiaokun'
'Bürgi, Hans-Beat'
'Kapustin, Eugene A.'
'Liu, Yuzhong'
'Yaghi, Omar M.'
_publ_section_title
;
 Coordinative Alignment in the Pores of MOFs for the Structural
 Determination of N-, S-, and P-Containing Organic Compounds Including
 Complex Chiral Molecules.
;
_journal_issue                   47
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              18862
_journal_page_last               18869
_journal_paper_doi               10.1021/jacs.9b10501
_journal_volume                  141
_journal_year                    2019
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C28.17 H19.22 Al2 O10.7 P0.35, C0.13 O0.06'
_chemical_formula_sum            'C28.3 H19.22 Al2 O10.76 P0.35'
_chemical_formula_weight         596.18
_space_group_crystal_system      tetragonal
_space_group_IT_number           94
_space_group_name_Hall           'P 4n 2n'
_space_group_name_H-M_alt        'P 42 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2019-05-20
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.1935(11)
_cell_length_b                   19.1935(11)
_cell_length_c                   36.602(2)
_cell_measurement_reflns_used    9757
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.28
_cell_measurement_theta_min      2.75
_cell_volume                     13483.8(13)
_computing_cell_refinement       'SAINT V8.38A Bruker-AXS, Madison WI'
_computing_data_collection       'Bruker APEX3 Bruker-AXS, Madison WI'
_computing_data_reduction        'SAINT V8.38A Bruker-AXS, Madison WI'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 7.39
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker D8 with PHOTON II detector'
_diffrn_measurement_method       'φ and ω shutterless scans'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7288
_diffrn_reflns_av_R_equivalents  0.0529
_diffrn_reflns_av_unetI/netI     0.0235
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            167679
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.417
_diffrn_reflns_theta_max         25.417
_diffrn_reflns_theta_min         2.176
_diffrn_source
;
Advanced Light Source, station 12.2.1
;
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5830
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1109 before and 0.0641 after correction. The Ratio of minimum to maximum transmission is 0.7823. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    0.587
_exptl_crystal_description       block
_exptl_crystal_F_000             2451
_exptl_crystal_size_max          0.067
_exptl_crystal_size_mid          0.058
_exptl_crystal_size_min          0.047
_refine_diff_density_max         0.574
_refine_diff_density_min         -0.407
_refine_diff_density_rms         0.061
_refine_ls_abs_structure_details
;
 Flack x determined using 4126 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.01(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     402
_refine_ls_number_reflns         11497
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0731
_refine_ls_R_factor_gt           0.0668
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1374P)²+3.9533P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2000
_refine_ls_wR_factor_ref         0.2053
_reflns_Friedel_coverage         0.777
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                10254
_reflns_number_total             11497
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja9b10501_si_014.cif
_cod_data_source_block           delta-MOF-520-26
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_secondary' value 'diffmap' was
changed to 'difmap'.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 

 Adding full bibliography for 4129110--4129131.cif.
;
_cod_original_cell_volume        13483.8(17)
_cod_original_formula_sum        'C28.30 H19.22 Al2 O10.76 P0.35'
_cod_database_code               4129129
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.996
_shelx_estimated_absorpt_t_min   0.995
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{P1G, C28}
3. Restrained distances
 O2G-C2G
 1.43 with sigma of 0.02
 O1G-C1G
 1.43 with sigma of 0.02
4. Rigid bond restraints
 C2G, O2G
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
Uanis(C2G) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.05
Uanis(C1G) \\sim Ueq, Uanis(C2G) \\sim Ueq: with sigma of 0.02 and sigma for
terminal atoms of 0.04
Uanis(P1G) = Uanis(C28)
6. Rigid body (RIGU) restrains
 C1G
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
7. Others
 Sof(C28)=Sof(H28)=1-FVAR(1)
 Sof(C2G)=Sof(H2GA)=Sof(H2GB)=Sof(H2GC)=0.5*FVAR(2)
 Sof(P1G)=Sof(O1G)=Sof(C1G)=Sof(H1GA)=Sof(H1GB)=Sof(H1GC)=Sof(O2G)=FVAR(1)
 Fixed Sof: O1S(0.0625) C1S(0.125)
8.a Me refined with riding coordinates:
 C2G(H2GA,H2GB,H2GC), C1G(H1GA,H1GB,H1GC)
8.b Aromatic/amide H refined with riding coordinates:
 O8(H8), O7(H7), C6(H6), C13(H13), C3(H3), C4(H4), C7(H7A), C19(H19), C22(H22),
  C26(H26), C23(H23), C27(H27), C16(H16), C11(H11), C15(H15), C20(H20), C9(H9),
 C28(H28)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y+1/2, x+1/2, z+1/2'
'-x, -y, z'
'y+1/2, -x+1/2, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'y, x, -z'
'-y, -x, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al3 Al 0.000000 0.000000 0.11782(4) 0.0396(4) Uani 1 2 d S T P . .
Al2 Al -0.09719(6) 0.12634(6) 0.08283(3) 0.0414(3) Uani 1 1 d . . . . .
Al1 Al -0.16231(6) 0.16231(6) 0.000000 0.0397(4) Uani 1 2 d S T P A .
O8 O -0.02328(13) 0.06510(15) 0.08234(7) 0.0413(6) Uani 1 1 d . . . . .
H8 H 0.006303 0.067056 0.061553 0.050 Uiso 1 1 calc R . . . .
O2 O -0.17280(15) 0.18822(16) 0.08662(8) 0.0480(7) Uani 1 1 d . . . . .
O7 O -0.12418(15) 0.10438(15) 0.03580(7) 0.0438(6) Uani 1 1 d . . . . .
H7 H -0.117789 0.057123 0.028859 0.053 Uiso 1 1 calc R . . . .
O1 O -0.22997(16) 0.19602(17) 0.03356(7) 0.0512(7) Uani 1 1 d . . . . .
C1 C -0.2276(2) 0.1942(2) 0.06817(12) 0.0445(9) Uani 1 1 d . . . . .
C2 C -0.2952(2) 0.1989(2) 0.08864(12) 0.0486(10) Uani 1 1 d . . . . .
C24 C -0.7860(2) 0.0445(3) 0.12483(12) 0.0514(11) Uani 1 1 d . . . . .
C25 C -0.8489(2) 0.0038(3) 0.11491(10) 0.0475(10) Uani 1 1 d . . . . .
C18 C -0.5489(2) 0.3765(3) 0.34257(12) 0.0489(10) Uani 1 1 d . . . . .
C6 C -0.4198(3) 0.2036(4) 0.09038(14) 0.0697(15) Uani 1 1 d . . . . .
H6 H -0.463053 0.207559 0.077938 0.084 Uiso 1 1 calc R . . . .
C13 C -0.5435(3) 0.1605(4) 0.13784(14) 0.0685(15) Uani 1 1 d . . . . .
H13 H -0.542049 0.135605 0.115433 0.082 Uiso 1 1 calc R . . . .
C3 C -0.2942(2) 0.1942(3) 0.12624(12) 0.0553(11) Uani 1 1 d . . . . .
H3 H -0.250825 0.191791 0.138717 0.066 Uiso 1 1 calc R . . . .
C4 C -0.3551(3) 0.1929(3) 0.14577(13) 0.0635(13) Uani 1 1 d . . . . .
H4 H -0.353663 0.188866 0.171629 0.076 Uiso 1 1 calc R . . . .
C7 C -0.3578(3) 0.2041(3) 0.07057(13) 0.0607(13) Uani 1 1 d . . . . .
H7A H -0.358762 0.208106 0.044709 0.073 Uiso 1 1 calc R . . . .
C19 C -0.5816(3) 0.2757(3) 0.30324(14) 0.0648(14) Uani 1 1 d . . . . .
H19 H -0.603450 0.254919 0.323826 0.078 Uiso 1 1 calc R . . . .
C12 C -0.6043(3) 0.1604(4) 0.15863(16) 0.0737(17) Uani 1 1 d . . . . .
C22 C -0.7343(3) 0.1476(3) 0.15046(17) 0.0717(16) Uani 1 1 d . . . . .
H22 H -0.739752 0.192774 0.160641 0.086 Uiso 1 1 calc R . . . .
C26 C -0.7188(2) 0.0160(3) 0.12062(14) 0.0625(13) Uani 1 1 d . . . . .
H26 H -0.713449 -0.029288 0.110582 0.075 Uiso 1 1 calc R . . . .
C23 C -0.7920(3) 0.1111(3) 0.14013(14) 0.0617(13) Uani 1 1 d . . . . .
H23 H -0.836797 0.131174 0.143348 0.074 Uiso 1 1 calc R . . . .
C17 C -0.5487(2) 0.3410(3) 0.30641(13) 0.0548(11) Uani 1 1 d . . . . .
C21 C -0.6672(3) 0.1199(3) 0.14639(15) 0.0668(15) Uani 1 1 d . . . . .
C27 C -0.6611(3) 0.0534(3) 0.13095(15) 0.0676(15) Uani 1 1 d . . . . .
H27 H -0.616107 0.033778 0.127558 0.081 Uiso 1 1 calc R . . . .
C5 C -0.4188(2) 0.1973(3) 0.12812(13) 0.0647(14) Uani 1 1 d . . . . .
C16 C -0.5170(3) 0.3702(3) 0.27694(13) 0.0658(14) Uani 1 1 d . . . . .
H16 H -0.494787 0.414245 0.279250 0.079 Uiso 1 1 calc R . . . .
C14 C -0.5492(3) 0.2712(3) 0.23928(14) 0.0676(15) Uani 1 1 d . . . . .
C10 C -0.5480(3) 0.2332(4) 0.20393(15) 0.0740(17) Uani 1 1 d . . . . .
C11 C -0.6063(3) 0.1959(4) 0.19175(15) 0.0734(17) Uani 1 1 d . . . . .
H11 H -0.647431 0.194863 0.206190 0.088 Uiso 1 1 calc R . . . .
C8 C -0.4852(3) 0.1966(4) 0.14948(14) 0.0709(16) Uani 1 1 d . . . . .
C15 C -0.5171(3) 0.3357(3) 0.24303(13) 0.0670(15) Uani 1 1 d . . . . .
H15 H -0.494935 0.356579 0.222565 0.080 Uiso 1 1 calc R . . . .
C20 C -0.5817(3) 0.2420(3) 0.26962(15) 0.0725(16) Uani 1 1 d . . . . .
H20 H -0.604364 0.198187 0.267312 0.087 Uiso 1 1 calc R . . . .
C9 C -0.4883(3) 0.2327(4) 0.18267(15) 0.0748(17) Uani 1 1 d . . . . .
H9 H -0.448369 0.257540 0.190839 0.090 Uiso 1 1 calc R . . . .
O5 O -0.90740(14) 0.03466(16) 0.11978(8) 0.0476(7) Uani 1 1 d . . . . .
O3 O -0.52137(16) 0.43645(17) 0.34403(8) 0.0495(7) Uani 1 1 d . . . . .
O4 O -0.57622(16) 0.34490(17) 0.36901(8) 0.0521(7) Uani 1 1 d . . . . .
O10 O -0.03699(17) 0.19945(18) 0.06614(9) 0.0540(8) Uani 1 1 d . . . . .
O9 O -0.09720(18) 0.23354(16) 0.01228(8) 0.0531(7) Uani 1 1 d . . . . .
O6 O -0.84080(15) -0.05610(16) 0.10224(8) 0.0474(7) Uani 1 1 d . . . . .
P1G P -0.04191(14) 0.24466(14) 0.03553(7) 0.0599(10) Uani 0.349(8) 1 d . . . A
1
C28 C -0.04191(14) 0.24466(14) 0.03553(7) 0.0599(10) Uani 0.651(8) 1 d . . . A
-1
H28 H -0.008848 0.280611 0.031317 0.072 Uiso 0.651(8) 1 calc R . . A -1
O1G O 0.0312(5) 0.2360(7) 0.0120(3) 0.080(4) Uani 0.349(8) 1 d D . . A 1
C2G C -0.0884(19) 0.3512(18) 0.0680(12) 0.118(14) Uani 0.174(4) 1 d D U . A 1
H2GA H -0.077684 0.399807 0.073904 0.176 Uiso 0.174(4) 1 calc R . . A 1
H2GB H -0.131675 0.349104 0.053825 0.176 Uiso 0.174(4) 1 calc R . . A 1
H2GC H -0.094138 0.324597 0.090690 0.176 Uiso 0.174(4) 1 calc R . . A 1
O1S O 0.000000 0.000000 0.000000 0.115(14) Uiso 0.25 4 d S T P . .
C1S C -0.0375(15) -0.0375(15) 0.000000 0.089(10) Uiso 0.25 2 d S T P . .
C1G C 0.0404(13) 0.2563(19) -0.0254(5) 0.140(12) Uani 0.349(8) 1 d D U . A 1
H1GA H 0.088231 0.245892 -0.033009 0.210 Uiso 0.349(8) 1 calc R . . A 1
H1GB H 0.007635 0.230518 -0.040786 0.210 Uiso 0.349(8) 1 calc R . . A 1
H1GC H 0.031738 0.306414 -0.027826 0.210 Uiso 0.349(8) 1 calc R . . A 1
O2G O -0.0317(9) 0.3215(6) 0.0467(4) 0.095(5) Uani 0.349(8) 1 d D U . A 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0037 0.0017 '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'
Al Al 0.0674 0.0545 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0123 0.0065 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1088 0.1017 '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
O8 Al3 O8 91.23(18) . 3
O8 Al3 O5 90.91(13) 3 3_455
O8 Al3 O5 92.12(13) 3 1_655
O8 Al3 O5 92.12(13) . 3_455
O8 Al3 O5 90.91(13) . 1_655
O8 Al3 O3 91.73(12) . 5
O8 Al3 O3 91.73(12) 3 6_445
O8 Al3 O3 176.95(14) . 6_445
O8 Al3 O3 176.96(14) 3 5
O5 Al3 O5 175.7(2) 1_655 3_455
O3 Al3 O5 87.10(13) 6_445 3_455
O3 Al3 O5 89.72(14) 6_445 1_655
O3 Al3 O5 89.72(14) 5 3_455
O3 Al3 O5 87.10(14) 5 1_655
O3 Al3 O3 85.3(2) 5 6_445
O8 Al2 O2 176.32(14) . .
O8 Al2 O7 93.51(13) . .
O8 Al2 O4 91.80(14) . 5
O8 Al2 O10 89.99(14) . .
O8 Al2 O6 91.88(13) . 3_455
O2 Al2 O4 84.90(14) . 5
O2 Al2 O10 91.51(15) . .
O2 Al2 O6 86.46(14) . 3_455
O7 Al2 O2 89.80(13) . .
O7 Al2 O4 174.68(14) . 5
O7 Al2 O10 92.23(15) . .
O7 Al2 O6 90.61(14) . 3_455
O4 Al2 O10 87.43(15) 5 .
O4 Al2 O6 89.55(15) 5 3_455
O10 Al2 O6 176.50(16) . 3_455
O7 Al1 O7 91.48(18) 8 .
O7 Al1 O1 90.97(12) 8 8
O7 Al1 O1 173.35(14) 8 .
O7 Al1 O1 173.35(14) . 8
O7 Al1 O1 90.97(12) . .
O7 Al1 O9 93.23(14) 8 .
O7 Al1 O9 90.26(13) . .
O7 Al1 O9 90.26(13) 8 8
O7 Al1 O9 93.23(14) . 8
O1 Al1 O1 87.28(18) . 8
O1 Al1 O9 83.43(15) . 8
O1 Al1 O9 92.94(15) 8 8
O1 Al1 O9 92.94(15) . .
O1 Al1 O9 83.43(15) 8 .
O9 Al1 O9 175.0(2) . 8
Al2 O8 Al3 127.42(15) . .
C1 O2 Al2 131.7(3) . .
Al2 O7 Al1 128.91(16) . .
C1 O1 Al1 127.7(3) . .
O2 C1 O1 124.7(4) . .
O2 C1 C2 117.5(4) . .
O1 C1 C2 117.8(4) . .
C3 C2 C1 118.8(4) . .
C7 C2 C1 121.3(4) . .
C7 C2 C3 119.9(4) . .
C26 C24 C25 120.9(4) . .
C23 C24 C25 120.8(4) . .
C23 C24 C26 118.2(4) . .
O5 C25 C24 115.8(4) . .
O6 C25 C24 118.3(4) . .
O6 C25 O5 125.9(4) . .
O3 C18 C17 116.9(4) . .
O4 C18 C17 117.7(4) . .
O4 C18 O3 125.5(4) . .
C5 C6 C7 120.5(5) . .
C8 C13 C12 120.7(5) . .
C4 C3 C2 120.6(4) . .
C3 C4 C5 120.6(4) . .
C2 C7 C6 119.7(4) . .
C20 C19 C17 119.2(5) . .
C13 C12 C21 120.7(4) . .
C11 C12 C13 119.9(5) . .
C11 C12 C21 119.4(4) . .
C23 C22 C21 121.5(5) . .
C27 C26 C24 120.4(5) . .
C22 C23 C24 120.9(5) . .
C19 C17 C18 118.7(4) . .
C16 C17 C18 121.2(4) . .
C16 C17 C19 120.2(4) . .
C22 C21 C12 120.6(5) . .
C27 C21 C12 121.6(5) . .
C27 C21 C22 117.7(4) . .
C26 C27 C21 121.3(5) . .
C6 C5 C8 120.7(5) . .
C4 C5 C6 118.8(4) . .
C4 C5 C8 120.5(5) . .
C17 C16 C15 120.3(5) . .
C15 C14 C10 121.2(5) . .
C15 C14 C20 118.6(5) . .
C20 C14 C10 120.2(5) . .
C11 C10 C14 121.1(5) . .
C9 C10 C14 120.3(4) . .
C9 C10 C11 118.6(5) . .
C12 C11 C10 120.4(5) . .
C13 C8 C5 122.2(4) . .
C13 C8 C9 118.7(4) . .
C9 C8 C5 119.1(4) . .
C14 C15 C16 120.5(5) . .
C19 C20 C14 121.2(5) . .
C10 C9 C8 121.7(5) . .
C25 O5 Al3 130.7(3) . 1_455
C18 O3 Al3 134.8(3) . 5_455
C18 O4 Al2 131.7(3) . 5_455
P1G O10 Al2 131.2(2) . .
C28 O10 Al2 131.2(2) . .
C28 O10 P1G 0.0 . .
P1G O9 Al1 139.7(2) . .
C28 O9 Al1 139.7(2) . .
C28 O9 P1G 0.0 . .
C25 O6 Al2 134.5(3) . 3_455
O10 P1G O1G 107.0(4) . .
O10 P1G O2G 111.5(5) . .
O9 P1G O10 116.4(3) . .
O9 P1G O1G 108.5(5) . .
O9 P1G O2G 114.2(6) . .
O2G P1G O1G 97.3(8) . .
O10 C28 O1G 107.0(4) . .
O10 C28 O2G 111.5(5) . .
O9 C28 O10 116.4(3) . .
O9 C28 O1G 108.5(5) . .
O9 C28 O2G 114.2(6) . .
O2G C28 O1G 97.3(8) . .
P1G O1G C28 0.0 . .
C1G O1G P1G 125.1(14) . .
C1G O1G C28 125.1(14) . .
C1S O1S C1S 180(5) . 3
O1S C1S C1S 0(2) . 3
P1G O2G C28 0.0 . .
C2G O2G P1G 115.0(16) . .
C2G O2G C28 115.0(16) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Al3 O8 1.857(3) .
Al3 O8 1.857(3) 3
Al3 O5 1.899(3) 3_455
Al3 O5 1.899(3) 1_655
Al3 O3 1.899(3) 5
Al3 O3 1.899(3) 6_445
Al2 O8 1.842(3) .
Al2 O2 1.880(3) .
Al2 O7 1.846(3) .
Al2 O4 1.890(3) 5
Al2 O10 1.918(3) .
Al2 O6 1.934(3) 3_455
Al1 O7 1.868(3) 8
Al1 O7 1.868(3) .
Al1 O1 1.901(3) .
Al1 O1 1.901(3) 8
Al1 O9 1.906(3) .
Al1 O9 1.906(3) 8
O2 C1 1.256(5) .
O1 C1 1.268(5) .
C1 C2 1.501(6) .
C2 C3 1.380(6) .
C2 C7 1.374(7) .
C24 C25 1.483(6) .
C24 C26 1.409(7) .
C24 C23 1.401(7) .
C25 O5 1.282(5) .
C25 O6 1.249(6) .
C18 C17 1.489(6) .
C18 O3 1.267(6) .
C18 O4 1.257(6) .
C6 C7 1.393(7) .
C6 C5 1.387(7) .
C13 C12 1.394(7) .
C13 C8 1.383(7) .
C3 C4 1.371(7) .
C4 C5 1.385(7) .
C19 C17 1.408(7) .
C19 C20 1.390(7) .
C12 C21 1.504(7) .
C12 C11 1.391(7) .
C22 C23 1.362(7) .
C22 C21 1.402(8) .
C26 C27 1.373(7) .
C17 C16 1.359(7) .
C21 C27 1.400(8) .
C5 C8 1.495(6) .
C16 C15 1.407(7) .
C14 C10 1.486(7) .
C14 C15 1.389(8) .
C14 C20 1.392(8) .
C10 C11 1.401(7) .
C10 C9 1.386(7) .
C8 C9 1.400(7) .
O10 P1G 1.420(4) .
O10 C28 1.420(4) .
O9 P1G 1.377(4) .
O9 C28 1.377(4) .
P1G O1G 1.654(11) .
P1G O2G 1.543(11) .
C28 O1G 1.654(11) .
C28 O2G 1.543(11) .
O1G C1G 1.433(17) .
C2G O2G 1.46(2) .
O1S C1S 1.02(4) 3
O1S C1S 1.02(4) .
C1S C1S 2.04(8) 3
