#------------------------------------------------------------------------------
#$Date: 2020-01-04 05:30:46 +0200 (Sat, 04 Jan 2020) $
#$Revision: 246562 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/91/4129111.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_4129111
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 H19.52 Al2 O10.51 P0.51, C O0.57'
_chemical_formula_sum            'C29 H19.5 Al2 O11.08 P0.5'
_chemical_formula_weight         614.73
_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             2019-05-17
_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                   18.7104(5)
_cell_length_b                   18.7104(5)
_cell_length_c                   37.1528(11)
_cell_measurement_reflns_used    9969
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.283
_cell_measurement_theta_min      2.499
_cell_volume                     13006.4(6)
_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 0.989
_diffrn_measured_fraction_theta_max 0.990
_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  0.0681
_diffrn_reflns_av_unetI/netI     0.0569
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            78161
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.930
_diffrn_reflns_theta_max         27.095
_diffrn_reflns_theta_min         2.022
_diffrn_source
;
Advanced Light Source, station 12.2.1
;
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5963
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0950 before and 0.0590 after correction. The Ratio of minimum to maximum transmission is 0.7997. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    0.628
_exptl_crystal_description       block
_exptl_crystal_F_000             2525
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.298
_refine_diff_density_min         -0.130
_refine_diff_density_rms         0.024
_refine_ls_abs_structure_details
;
 Flack x determined using 3594 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.10(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.905
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     392
_refine_ls_number_reflns         13211
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.905
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0354
_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)+(0.0493P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0802
_refine_ls_wR_factor_ref         0.0844
_reflns_Friedel_coverage         0.786
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                9876
_reflns_number_total             13211
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja9b10501_si_011.cif
_cod_data_source_block           delta-MOF-520-24
_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        13006.4(8)
_cod_original_formula_sum        'C29 H19.50 Al2 O11.08 P0.50'
_cod_database_code               4129111
_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   0.993
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, H9 of O9, H10 of O10
 At 1.5 times of:
  All C(H,H,H) groups, H1G of O1G
2. Shared sites
{P1G, C28}
3. Uiso/Uaniso restraints and constraints
Uanis(P1G) = Uanis(C28)
4. Others
 Sof(C28)=Sof(H28)=1-FVAR(1)
 Sof(P1G)=Sof(O1G)=Sof(H1G)=Sof(C1G)=Sof(H1GA)=Sof(H1GB)=Sof(H1GC)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 O9(H9), O10(H10), C23(H23), C26(H26), C16(H16), C15(H15), C19(H19), C9(H9A),
 C7(H7), C22(H22), C20(H20), C11(H11), C3(H3), C13(H13), C4(H4), C6(H6),
 C27(H27), C28(H28)
5.b Idealised Me refined as rotating group:
 C1G(H1GA,H1GB,H1GC)
5.c Idealised tetrahedral OH refined as rotating group:
 O1G(H1G)
;
_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
Al2 Al -0.86597(3) -0.09133(3) -0.08066(2) 0.03380(15) Uani 1 1 d . . . . .
Al3 Al -1.000000 0.000000 -0.11570(2) 0.03359(19) Uani 1 2 d S T P . .
Al1 Al -0.83621(3) -0.16379(3) 0.000000 0.03492(19) Uani 1 2 d S T P A .
O9 O -0.89306(7) -0.12421(7) -0.03581(3) 0.0335(3) Uani 1 1 d . . . . .
H9 H -0.942515 -0.120384 -0.030351 0.040 Uiso 1 1 calc R . . . .
O10 O -0.93211(7) -0.01928(7) -0.08066(3) 0.0335(3) Uani 1 1 d . . . . .
H10 H -0.931607 0.011752 -0.060423 0.040 Uiso 1 1 calc R . . . .
O2 O -0.93220(8) -0.01828(8) -0.15322(3) 0.0430(4) Uani 1 1 d . . . . .
O1 O -0.83516(8) -0.06581(7) -0.12769(4) 0.0421(4) Uani 1 1 d . . . . .
C1 C -0.87011(13) -0.04137(11) -0.15382(6) 0.0397(5) Uani 1 1 d . . . . .
C17 C -0.70771(12) 0.20970(11) -0.41094(5) 0.0391(5) Uani 1 1 d . . . . .
C18 C -0.70414(11) 0.27596(11) -0.43269(5) 0.0383(5) Uani 1 1 d . . . . .
C23 C -0.50381(14) -0.21268(11) -0.37740(5) 0.0493(6) Uani 1 1 d . . . . .
H23 H -0.459012 -0.206970 -0.389086 0.059 Uiso 1 1 calc R . . . .
C25 C -0.49465(12) -0.34655(11) -0.38463(5) 0.0364(5) Uani 1 1 d . . . . .
C26 C -0.59778(13) -0.28789(12) -0.35448(6) 0.0539(6) Uani 1 1 d . . . . .
H26 H -0.617470 -0.334068 -0.350653 0.065 Uiso 1 1 calc R . . . .
C16 C -0.70384(13) 0.21517(12) -0.37337(5) 0.0471(6) Uani 1 1 d . . . . .
H16 H -0.703675 0.260912 -0.362273 0.057 Uiso 1 1 calc R . . . .
C2 C -0.83195(12) -0.04122(11) -0.18923(5) 0.0445(5) Uani 1 1 d . . . . .
C14 C -0.69877(14) 0.08656(13) -0.36860(6) 0.0553(6) Uani 1 1 d . . . . .
C21 C -0.60591(14) -0.16047(12) -0.34813(6) 0.0563(7) Uani 1 1 d . . . . .
C15 C -0.70031(13) 0.15503(12) -0.35267(6) 0.0515(6) Uani 1 1 d . . . . .
H15 H -0.698876 0.159299 -0.327205 0.062 Uiso 1 1 calc R . . . .
C24 C -0.53235(12) -0.28095(11) -0.37211(5) 0.0436(5) Uani 1 1 d . . . . .
C5 C -0.76112(14) -0.04177(12) -0.25571(6) 0.0545(7) Uani 1 1 d . . . . .
C19 C -0.70663(14) 0.14351(12) -0.42630(6) 0.0540(6) Uani 1 1 d . . . . .
H19 H -0.709208 0.139554 -0.451764 0.065 Uiso 1 1 calc R . . . .
C9 C -0.72769(14) 0.01939(12) -0.31267(6) 0.0589(7) Uani 1 1 d . . . . .
H9A H -0.754198 0.059718 -0.304718 0.071 Uiso 1 1 calc R . . . .
C7 C -0.76575(13) -0.07333(13) -0.19251(6) 0.0551(6) Uani 1 1 d . . . . .
H7 H -0.744167 -0.095513 -0.172244 0.066 Uiso 1 1 calc R . . . .
C22 C -0.54131(15) -0.15353(13) -0.36547(6) 0.0581(7) Uani 1 1 d . . . . .
H22 H -0.522062 -0.107176 -0.369325 0.070 Uiso 1 1 calc R . . . .
C20 C -0.70191(16) 0.08254(13) -0.40598(6) 0.0634(7) Uani 1 1 d . . . . .
H20 H -0.700776 0.037215 -0.417494 0.076 Uiso 1 1 calc R . . . .
C11 C -0.65144(15) -0.03570(13) -0.35676(6) 0.0601(7) Uani 1 1 d . . . . .
H11 H -0.625726 -0.033850 -0.378787 0.072 Uiso 1 1 calc R . . . .
C3 C -0.86393(13) -0.00933(13) -0.21933(6) 0.0549(6) Uani 1 1 d . . . . .
H3 H -0.909402 0.012838 -0.217153 0.066 Uiso 1 1 calc R . . . .
C8 C -0.72431(14) -0.04097(13) -0.29098(6) 0.0586(7) Uani 1 1 d . . . . .
C12 C -0.64794(15) -0.09681(13) -0.33478(7) 0.0629(7) Uani 1 1 d . . . . .
C13 C -0.68207(14) -0.09753(13) -0.30249(6) 0.0613(7) Uani 1 1 d . . . . .
H13 H -0.676857 -0.138054 -0.287310 0.074 Uiso 1 1 calc R . . . .
C10 C -0.69308(15) 0.02209(12) -0.34583(6) 0.0575(7) Uani 1 1 d . . . . .
C4 C -0.82932(14) -0.01015(14) -0.25214(6) 0.0611(7) Uani 1 1 d . . . . .
H4 H -0.851620 0.010786 -0.272554 0.073 Uiso 1 1 calc R . . . .
C6 C -0.73044(14) -0.07311(13) -0.22587(6) 0.0590(7) Uani 1 1 d . . . . .
H6 H -0.684742 -0.094862 -0.227909 0.071 Uiso 1 1 calc R . . . .
C27 C -0.63379(15) -0.22891(13) -0.34268(7) 0.0634(7) Uani 1 1 d . . . . .
H27 H -0.678238 -0.234447 -0.330640 0.076 Uiso 1 1 calc R . . . .
O3 O -0.70184(7) 0.33480(7) -0.41614(3) 0.0388(3) Uani 1 1 d . . . . .
O5 O -0.43224(8) -0.34048(7) -0.39684(3) 0.0376(3) Uani 1 1 d . . . . .
O8 O -0.79580(7) -0.02923(7) -0.06156(3) 0.0418(3) Uani 1 1 d . . . . .
O6 O -0.52957(7) -0.40426(7) -0.38145(3) 0.0403(3) Uani 1 1 d . . . . .
O4 O -0.70333(7) 0.26961(7) -0.46646(3) 0.0426(4) Uani 1 1 d . . . . .
P1G P -0.74445(6) -0.04191(6) -0.03372(3) 0.0603(5) Uani 0.506(4) 1 d . . . A 1
O7 O -0.76294(7) -0.09536(8) -0.00956(4) 0.0463(4) Uani 1 1 d . . . . .
O1G O -0.7212(3) 0.02800(19) -0.01493(10) 0.0898(16) Uani 0.506(4) 1 d . . . A
1
H1G H -0.717548 0.060752 -0.030289 0.135 Uiso 0.506(4) 1 calc GR . . A 1
C1G C -0.6573(3) -0.0609(4) -0.0571(2) 0.106(3) Uani 0.506(4) 1 d . . . A 1
H1GA H -0.665705 -0.066421 -0.083006 0.160 Uiso 0.506(4) 1 calc GR . . A 1
H1GB H -0.636564 -0.105092 -0.047498 0.160 Uiso 0.506(4) 1 calc GR . . A 1
H1GC H -0.624124 -0.021188 -0.053040 0.160 Uiso 0.506(4) 1 calc GR . . A 1
C28 C -0.74445(6) -0.04191(6) -0.03372(3) 0.0603(5) Uani 0.494(4) 1 d . . . A
-1
H28 H -0.701080 -0.015755 -0.031918 0.072 Uiso 0.494(4) 1 calc R . . A -1
C1S C -1.0541(2) -0.1694(2) -0.03371(10) 0.1067(11) Uiso 1 1 d . . . . .
O1S O -1.04644(17) -0.10687(19) -0.03136(9) 0.0704(15) Uiso 0.565(7) 1 d . . .
. .
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
O9 Al2 O1 174.92(7) . .
O9 Al2 O3 89.85(6) . 6_344
O9 Al2 O5 89.67(6) . 5_444
O9 Al2 O8 93.26(6) . .
O10 Al2 O9 93.43(6) . .
O10 Al2 O1 91.15(6) . .
O10 Al2 O3 176.36(6) . 6_344
O10 Al2 O5 92.96(6) . 5_444
O10 Al2 O8 90.97(6) . .
O1 Al2 O5 87.90(6) . 5_444
O3 Al2 O1 85.51(6) 6_344 .
O3 Al2 O5 85.50(6) 6_344 5_444
O3 Al2 O8 90.40(6) 6_344 .
O8 Al2 O1 88.85(6) . .
O8 Al2 O5 174.96(7) . 5_444
O10 Al3 O10 90.81(8) 3_355 .
O10 Al3 O2 91.29(6) . .
O10 Al3 O2 91.29(6) 3_355 3_355
O10 Al3 O2 177.83(6) . 3_355
O10 Al3 O2 177.84(6) 3_355 .
O10 Al3 O6 93.21(6) 3_355 6_354
O10 Al3 O6 91.34(6) . 6_354
O10 Al3 O6 91.34(6) 3_355 5_444
O10 Al3 O6 93.21(6) . 5_444
O2 Al3 O2 86.62(9) . 3_355
O6 Al3 O2 89.07(6) 6_354 3_355
O6 Al3 O2 89.07(6) 5_444 .
O6 Al3 O2 86.22(6) 5_444 3_355
O6 Al3 O2 86.22(6) 6_354 .
O6 Al3 O6 173.53(9) 5_444 6_354
O9 Al1 O9 93.24(8) . 8_445
O9 Al1 O4 90.84(5) . 6_344
O9 Al1 O4 174.11(6) . 2_455
O9 Al1 O4 90.84(5) 8_445 2_455
O9 Al1 O4 174.10(6) 8_445 6_344
O9 Al1 O7 92.04(6) . 8_445
O9 Al1 O7 92.04(6) 8_445 .
O9 Al1 O7 90.60(6) . .
O9 Al1 O7 90.60(6) 8_445 8_445
O4 Al1 O4 85.42(9) 6_344 2_455
O7 Al1 O4 84.99(6) 8_445 6_344
O7 Al1 O4 92.17(6) . 6_344
O7 Al1 O4 92.18(6) 8_445 2_455
O7 Al1 O4 85.00(6) . 2_455
O7 Al1 O7 176.16(10) 8_445 .
Al2 O9 Al1 128.45(8) . .
Al2 O10 Al3 127.35(7) . .
C1 O2 Al3 134.12(14) . .
C1 O1 Al2 130.08(14) . .
O2 C1 O1 126.89(19) . .
O2 C1 C2 117.54(19) . .
O1 C1 C2 115.6(2) . .
C16 C17 C18 118.68(19) . .
C19 C17 C18 122.06(18) . .
C19 C17 C16 118.85(19) . .
O3 C18 C17 117.77(17) . .
O4 C18 C17 117.70(19) . .
O4 C18 O3 124.54(18) . .
C22 C23 C24 119.5(2) . .
O5 C25 C24 118.53(18) . .
O5 C25 O6 126.10(18) . .
O6 C25 C24 115.37(19) . .
C27 C26 C24 120.6(2) . .
C15 C16 C17 120.2(2) . .
C7 C2 C1 120.28(19) . .
C7 C2 C3 119.81(19) . .
C3 C2 C1 119.9(2) . .
C15 C14 C10 120.2(2) . .
C20 C14 C15 117.8(2) . .
C20 C14 C10 122.0(2) . .
C22 C21 C12 122.5(2) . .
C22 C21 C27 118.8(2) . .
C27 C21 C12 118.7(2) . .
C16 C15 C14 120.9(2) . .
C23 C24 C25 121.86(19) . .
C26 C24 C23 119.1(2) . .
C26 C24 C25 119.0(2) . .
C4 C5 C8 119.9(2) . .
C6 C5 C8 121.5(2) . .
C6 C5 C4 118.59(19) . .
C17 C19 C20 121.7(2) . .
C8 C9 C10 121.4(2) . .
C2 C7 C6 119.9(2) . .
C21 C22 C23 121.3(2) . .
C19 C20 C14 120.5(2) . .
C10 C11 C12 119.2(2) . .
C4 C3 C2 120.0(2) . .
C9 C8 C5 120.0(2) . .
C13 C8 C5 122.0(2) . .
C13 C8 C9 117.84(19) . .
C11 C12 C21 118.32(19) . .
C13 C12 C21 121.8(2) . .
C13 C12 C11 119.9(2) . .
C12 C13 C8 122.1(2) . .
C9 C10 C14 120.2(2) . .
C9 C10 C11 119.3(2) . .
C11 C10 C14 120.46(19) . .
C3 C4 C5 120.7(2) . .
C5 C6 C7 121.0(2) . .
C26 C27 C21 120.7(2) . .
C18 O3 Al2 129.32(13) . 6_354
C25 O5 Al2 132.87(13) . 5_544
P1G O8 Al2 129.43(10) . .
C28 O8 Al2 129.43(10) . .
C28 O8 P1G 0.0 . .
C25 O6 Al3 130.95(13) . 5_544
C18 O4 Al1 126.31(13) . 4_444
O8 P1G O1G 112.05(17) . .
O8 P1G C1G 106.2(2) . .
O7 P1G O8 114.80(11) . .
O7 P1G O1G 112.85(17) . .
O7 P1G C1G 112.2(2) . .
O1G P1G C1G 97.1(3) . .
P1G O7 Al1 141.52(10) . .
C28 O7 Al1 141.52(10) . .
C28 O7 P1G 0.0 . .
C28 O1G P1G 0.0 . .
C28 C1G P1G 0.0 . .
O8 C28 O1G 112.05(17) . .
O8 C28 C1G 106.2(2) . .
O7 C28 O8 114.80(11) . .
O7 C28 O1G 112.85(17) . .
O7 C28 C1G 112.2(2) . .
O1G C28 C1G 97.1(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Al2 O9 1.8470(13) .
Al2 O10 1.8299(14) .
Al2 O1 1.9010(14) .
Al2 O3 1.8801(14) 6_344
Al2 O5 1.9658(14) 5_444
Al2 O8 1.8912(14) .
Al3 O10 1.8544(13) 3_355
Al3 O10 1.8544(13) .
Al3 O2 1.9155(15) 3_355
Al3 O2 1.9154(15) .
Al3 O6 1.8778(14) 6_354
Al3 O6 1.8778(14) 5_444
Al1 O9 1.8575(13) .
Al1 O9 1.8575(13) 8_445
Al1 O4 1.9111(14) 2_455
Al1 O4 1.9111(14) 6_344
Al1 O7 1.9091(14) 8_445
Al1 O7 1.9091(14) .
O2 C1 1.240(2) .
O1 C1 1.257(2) .
C1 C2 1.497(3) .
C17 C18 1.481(3) .
C17 C16 1.401(3) .
C17 C19 1.364(3) .
C18 O3 1.262(2) .
C18 O4 1.260(2) .
C23 C24 1.398(3) .
C23 C22 1.383(3) .
C25 C24 1.490(3) .
C25 O5 1.258(2) .
C25 O6 1.268(2) .
C26 C24 1.394(3) .
C26 C27 1.365(3) .
C16 C15 1.364(3) .
C2 C7 1.382(3) .
C2 C3 1.402(3) .
C14 C15 1.412(3) .
C14 C20 1.392(3) .
C14 C10 1.477(3) .
C21 C22 1.376(3) .
C21 C12 1.511(3) .
C21 C27 1.397(3) .
C5 C8 1.480(3) .
C5 C4 1.413(3) .
C5 C6 1.379(3) .
C19 C20 1.371(3) .
C9 C8 1.389(3) .
C9 C10 1.393(3) .
C7 C6 1.404(3) .
C11 C12 1.407(3) .
C11 C10 1.393(3) .
C3 C4 1.380(3) .
C8 C13 1.388(3) .
C12 C13 1.359(3) .
O8 P1G 1.4317(17) .
O8 C28 1.4317(17) .
P1G O7 1.3875(18) .
P1G O1G 1.545(3) .
P1G C1G 1.883(6) .
O7 C28 1.3875(18) .
O1G C28 1.545(3) .
C1G C28 1.883(6) .
C1S O1S 1.183(4) .
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
1 -0.343 -0.977 -0.894 8523.3 959.4
