# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1834653'
_audit_update_record             
;
2018-10-31 deposited with the CCDC.
2018-11-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'H53 Al13 O67 S3'
_chemical_formula_weight         1572.34

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Al Al 0.0645 0.0514 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_H-M_alt        'P n'
_space_group_name_Hall           'P -2yac'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y, z+1/2'

_cell_length_a                   14.030(3)
_cell_length_b                   11.502(2)
_cell_length_c                   17.598(4)
_cell_angle_alpha                90
_cell_angle_beta                 102.18(3)
_cell_angle_gamma                90
_cell_volume                     2775.8(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    7916
_cell_measurement_theta_min      1.7706
_cell_measurement_theta_max      27.4855

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.881
_exptl_crystal_F_000             1612
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    0.489
_shelx_estimated_absorpt_T_min   0.976
_shelx_estimated_absorpt_T_max   0.995
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  Rigaku
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18655
_diffrn_reflns_av_unetI/netI     0.1610
_diffrn_reflns_av_R_equivalents  0.1169
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.368
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_point_group_measured_fraction_full 0.922
_reflns_number_total             9261
_reflns_number_gt                6959
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.901
_reflns_Friedel_fraction_max     0.901
_reflns_Friedel_fraction_full    0.875

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'SHELXL-2013 (Sheldrick, 2013)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0812P)²+39.9276P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1745 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.1(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         9261
_refine_ls_number_parameters     826
_refine_ls_number_restraints     953
_refine_ls_R_factor_all          0.1585
_refine_ls_R_factor_gt           0.1270
_refine_ls_wR_factor_ref         0.2845
_refine_ls_wR_factor_gt          0.2529
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_restrained_S_all      1.087
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Al1 Al 1.0058(5) 0.2987(6) 0.4668(4) 0.0091(11) Uani 1 1 d . U . . .
Al2 Al 1.1257(5) 0.3008(6) 0.6234(4) 0.0104(11) Uani 1 1 d . U . . .
Al3 Al 0.9747(5) 0.4853(6) 0.5747(4) 0.0100(11) Uani 1 1 d . U . . .
Al4 Al 0.8711(5) 0.1135(6) 0.4234(4) 0.0098(11) Uani 1 1 d . U . . .
Al5 Al 0.8483(5) -0.0722(6) 0.5340(4) 0.0110(12) Uani 1 1 d . U . . .
Al6 Al 0.6973(5) 0.1048(6) 0.4858(4) 0.0081(11) Uani 1 1 d . U . . .
Al7 Al 0.8948(6) 0.2060(5) 0.6082(5) 0.0084(10) Uani 1 1 d . U . . .
Al8 Al 0.9607(5) -0.0559(6) 0.6910(4) 0.0097(11) Uani 1 1 d . U . . .
Al9 Al 0.6606(5) 0.2834(6) 0.5878(4) 0.0097(11) Uani 1 1 d . U . . .
Al10 Al 0.7986(5) 0.4741(6) 0.6330(4) 0.0094(11) Uani 1 1 d . U . . .
Al11 Al 0.7764(5) 0.2972(6) 0.7460(4) 0.0104(11) Uani 1 1 d D U . . .
Al12 Al 0.9247(5) 0.1262(6) 0.7991(4) 0.0105(11) Uani 1 1 d D U . . .
Al13 Al 1.1020(5) 0.1290(6) 0.7379(4) 0.0090(11) Uani 1 1 d . U . . .
S1 S 1.1301(4) 0.5682(5) 0.8251(3) 0.0132(11) Uani 1 1 d . U . . .
S2 S 0.6576(4) -0.1545(5) 0.7436(4) 0.0131(11) Uani 1 1 d . U . . .
S3 S 1.1510(4) -0.1450(5) 0.4848(3) 0.0113(11) Uani 1 1 d . U . . .
O1 O 0.9840(11) 0.2980(13) 0.5743(9) 0.0101(13) Uani 1 1 d . U . . .
O2 O 0.8043(11) 0.2922(13) 0.6384(9) 0.0097(13) Uani 1 1 d . U . . .
O3 O 0.9567(11) 0.1186(13) 0.6914(9) 0.0094(13) Uani 1 1 d . U . . .
O4 O 0.8374(11) 0.1073(13) 0.5278(9) 0.0094(12) Uani 1 1 d . U . . .
O5 O 0.9962(11) 0.4564(13) 0.4785(9) 0.0101(15) Uani 1 1 d . U . . .
O6 O 1.1074(11) 0.4633(13) 0.6223(9) 0.0107(15) Uani 1 1 d . U . . .
O7 O 0.8405(11) 0.4857(13) 0.5419(9) 0.0101(15) Uani 1 1 d . U . . .
O8 O 0.9337(11) 0.4860(13) 0.6668(9) 0.0102(15) Uani 1 1 d . U . . .
O9 O 0.6562(11) 0.1205(13) 0.5779(9) 0.0092(16) Uani 1 1 d . U . . .
O10 O 0.6897(11) 0.2645(13) 0.4912(9) 0.0096(16) Uani 1 1 d . U . . .
O11 O 0.6715(11) 0.4427(13) 0.5897(9) 0.0105(15) Uani 1 1 d . U . . .
O12 O 1.1363(11) 0.2957(13) 0.5206(9) 0.0093(15) Uani 1 1 d . U . . .
O13 O 0.7766(11) 0.4566(13) 0.7339(9) 0.0109(15) Uani 1 1 d . U . . .
O14 O 0.6479(11) 0.2839(13) 0.6911(9) 0.0107(15) Uani 1 1 d . U . . .
O15 O 1.1406(11) 0.1428(13) 0.6408(9) 0.0103(15) Uani 1 1 d . U . . .
O16 O 1.1089(11) 0.2896(13) 0.7271(9) 0.0099(15) Uani 1 1 d . U . . .
O17 O 0.9075(11) 0.2885(13) 0.7961(9) 0.0104(15) Uani 1 1 d . U . . .
O18 O 1.0595(11) 0.1390(13) 0.8307(9) 0.0108(15) Uani 1 1 d . U . . .
O19 O 0.7930(11) 0.1388(13) 0.7662(9) 0.0110(15) Uani 1 1 d D U . . .
H19 H 0.769(3) 0.068(3) 0.765(12) 0.016 Uiso 1 1 d D U . . .
O20 O 1.0912(11) -0.0302(13) 0.7355(9) 0.0101(15) Uani 1 1 d . U . . .
O21 O 0.9291(11) -0.0387(14) 0.7898(9) 0.0113(15) Uani 1 1 d . U . . .
O22 O 0.8339(11) -0.0764(13) 0.6378(8) 0.0095(15) Uani 1 1 d . U . . .
O23 O 0.7164(11) -0.0548(13) 0.4911(9) 0.0096(15) Uani 1 1 d . U . . .
O24 O 0.9774(11) -0.0692(13) 0.5909(9) 0.0109(15) Uani 1 1 d . U . . .
O25 O 0.8817(11) -0.0470(13) 0.4374(9) 0.0113(15) Uani 1 1 d . U . . .
O26 O 0.7362(11) 0.1037(13) 0.3901(9) 0.0096(16) Uani 1 1 d . U . . .
O27 O 1.0033(11) 0.1400(14) 0.4509(9) 0.0102(16) Uani 1 1 d . U . . .
O28 O 0.8788(11) 0.2712(13) 0.4186(9) 0.0103(16) Uani 1 1 d . U . . .
O29 O 1.0791(11) 0.6693(14) 0.8461(9) 0.016(2) Uani 1 1 d . U . . .
O30 O 1.0641(12) 0.4665(14) 0.8143(9) 0.015(2) Uani 1 1 d . U . . .
O31 O 1.1628(12) 0.5899(13) 0.7523(9) 0.015(2) Uani 1 1 d . U . . .
O32 O 1.2178(12) 0.5406(14) 0.8854(9) 0.015(2) Uani 1 1 d . U . . .
O33 O 1.1447(11) -0.0284(14) 0.5167(9) 0.013(2) Uani 1 1 d . U . . .
O34 O 1.0624(12) -0.1719(14) 0.4278(9) 0.013(2) Uani 1 1 d . U . . .
O35 O 1.2345(11) -0.1530(14) 0.4468(10) 0.015(2) Uani 1 1 d . U . . .
O36 O 1.1625(12) -0.2317(14) 0.5490(9) 0.016(2) Uani 1 1 d . U . . .
O37 O 0.7546(11) -0.1699(14) 0.7971(10) 0.015(2) Uani 1 1 d . U . . .
O38 O 0.6647(12) -0.0487(15) 0.6948(9) 0.017(2) Uani 1 1 d . U . . .
O39 O 0.6305(12) -0.2561(14) 0.6961(9) 0.015(2) Uani 1 1 d . U . . .
O40 O 0.5830(11) -0.1298(14) 0.7891(9) 0.016(2) Uani 1 1 d . U . . .
O1W O 0.8822(11) 0.0984(13) 0.3120(8) 0.008(3) Uani 1 1 d . U . . .
H1WA H 0.9331 0.1395 0.3020 0.012 Uiso 1 1 d R U . . .
H1WB H 0.8308 0.1320 0.2799 0.012 Uiso 1 1 d R U . . .
O2W O 1.0498(10) 0.3237(14) 0.3698(9) 0.009(2) Uani 1 1 d . U . . .
H2WA H 1.0364 0.3951 0.3535 0.014 Uiso 1 1 d R U . . .
H2WB H 1.0155 0.2805 0.3328 0.014 Uiso 1 1 d R U . . .
O3W O 0.8423(12) -0.2329(13) 0.5245(9) 0.012(2) Uani 1 1 d . U . . .
H3WB H 0.9003 -0.2533 0.5234 0.019 Uiso 1 1 d R U . . .
H3WA H 0.8082 -0.2534 0.4806 0.019 Uiso 1 1 d R U . . .
O4W O 0.9795(12) -0.2222(13) 0.7085(9) 0.013(2) Uani 1 1 d . U . . .
H4WB H 1.0360 -0.2412 0.7342 0.019 Uiso 1 1 d R U . . .
H4WA H 0.9324 -0.2348 0.7309 0.019 Uiso 1 1 d R U . . .
O5W O 0.9122(12) 0.1108(13) 0.9069(9) 0.0097(19) Uani 1 1 d . U . . .
H5WA H 0.9534 0.1546 0.9366 0.015 Uiso 1 1 d R U . . .
H5WB H 0.8521 0.1265 0.9107 0.015 Uiso 1 1 d R U . . .
O6W O 0.7262(11) 0.3204(14) 0.8413(9) 0.011(2) Uani 1 1 d . U . . .
H6WA H 0.7316 0.3947 0.8564 0.017 Uiso 1 1 d R U . . .
H6WB H 0.7637 0.2833 0.8812 0.017 Uiso 1 1 d R U . . .
O7W O 0.5224(10) 0.2935(13) 0.5491(9) 0.0089(19) Uani 1 1 d . U . . .
H7WA H 0.5093 0.3075 0.5003 0.013 Uiso 1 1 d R U . . .
H7WB H 0.4944 0.2292 0.5597 0.013 Uiso 1 1 d R U . . .
O8W O 0.5618(11) 0.0836(13) 0.4305(9) 0.011(3) Uani 1 1 d . U . . .
H8WA H 0.5418 0.1442 0.4007 0.017 Uiso 1 1 d R U . . .
H8WB H 0.5230 0.0831 0.4638 0.017 Uiso 1 1 d R U . . .
O9W O 0.7723(11) 0.6412(13) 0.6339(9) 0.011(2) Uani 1 1 d . U . . .
H9WA H 0.7579 0.6557 0.5854 0.016 Uiso 1 1 d R U . . .
H9WB H 0.7314 0.6820 0.6530 0.016 Uiso 1 1 d R U . . .
O10W O 0.9899(11) 0.6483(13) 0.5740(10) 0.012(2) Uani 1 1 d . U . . .
H10A H 1.0150 0.6644 0.6211 0.018 Uiso 1 1 d R U . . .
H10B H 1.0341 0.6649 0.5492 0.018 Uiso 1 1 d R U . . .
O11W O 1.2357(11) 0.1253(13) 0.7969(9) 0.011(2) Uani 1 1 d . U . . .
H11A H 1.2657 0.0647 0.7830 0.016 Uiso 1 1 d R U . . .
H11B H 1.2364 0.1134 0.8461 0.016 Uiso 1 1 d R U . . .
O12W O 1.2685(11) 0.3234(14) 0.6556(9) 0.012(2) Uani 1 1 d . U . . .
H12A H 1.2812 0.3963 0.6694 0.018 Uiso 1 1 d R U . . .
H12B H 1.2963 0.3143 0.6155 0.018 Uiso 1 1 d R U . . .
O13W O 1.3048(14) 0.3241(16) 0.8717(11) 0.032(5) Uani 1 1 d G . . . .
O14W O 0.5523(13) 0.5838(15) 0.4752(10) 0.024(4) Uani 1 1 d G . . . .
O15W O 0.5514(13) 0.1202(14) 0.7701(10) 0.017(4) Uani 1 1 d G . . . .
O16W O 0.5619(12) -0.1898(15) 0.5247(11) 0.020(4) Uani 1 1 d G . . . .
O17W O 1.2288(12) -0.1962(14) 0.7088(10) 0.015(4) Uani 1 1 d G U . . .
O18W O 0.4298(13) 0.0944(16) 0.5296(10) 0.023(4) Uani 1 1 d G U . . .
O19W O 1.2479(12) 0.1404(14) 0.4505(10) 0.018(4) Uani 1 1 d G U . . .
O20W O 1.3663(14) 0.1219(18) 0.6885(15) 0.048(7) Uani 1 1 d G . . . .
O21W O 1.2386(12) 0.5477(14) 0.5399(9) 0.017(4) Uani 1 1 d G U . . .
O22W O 0.8456(13) 0.4797(17) 0.2322(11) 0.031(5) Uani 1 1 d G . . . .
O23W O 1.2144(12) 0.4619(15) 0.3950(9) 0.020(4) Uani 1 1 d G . . . .
O24W O 0.9969(13) 0.6163(15) 0.3565(11) 0.030(5) Uani 1 1 d G . . . .
O25W O 0.4320(12) 0.4934(15) 0.5680(10) 0.023(4) Uani 1 1 d G U . . .
O26W O 0.5533(15) 0.4961(17) 0.7224(12) 0.036(5) Uani 1 1 d G U . . .
O27W O 0.8681(12) 0.6323(14) 0.8398(9) 0.016(4) Uani 1 1 d G U . . .
O28W O 0.371(3) -0.072(5) 0.604(3) 0.069(15) Uani 0.5 1 d . . P . .
O29W O 0.927(4) 0.270(5) 0.176(3) 0.084(18) Uani 0.5 1 d . U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 O28 1.832(16) . ?
Al1 O5 1.834(17) . ?
Al1 O27 1.846(17) . ?
Al1 O12 1.875(16) . ?
Al1 O2W 1.955(16) . ?
Al2 O12 1.848(17) . ?
Al2 O15 1.848(17) . ?
Al2 O6 1.885(17) . ?
Al2 O16 1.893(17) . ?
Al2 O12W 1.981(16) . ?
Al3 O5 1.810(16) . ?
Al3 O8 1.832(17) . ?
Al3 O7 1.849(16) . ?
Al3 O10W 1.887(17) . ?
Al3 O6 1.891(16) . ?
Al4 O28 1.820(17) . ?
Al4 O27 1.841(16) . ?
Al4 O26 1.862(16) . ?
Al4 O25 1.865(17) . ?
Al4 O4 1.994(17) . ?
Al5 O23 1.855(17) . ?
Al5 O3W 1.856(17) . ?
Al5 O24 1.876(16) . ?
Al5 O25 1.878(17) . ?
Al5 O22 1.881(17) . ?
Al6 O9 1.840(17) . ?
Al6 O10 1.844(16) . ?
Al6 O23 1.854(16) . ?
Al6 O26 1.876(16) . ?
Al6 O4 1.949(17) . ?
Al7 O2 1.779(17) . ?
Al7 O1 1.832(17) . ?
Al7 O3 1.836(16) . ?
Al7 O4 1.859(17) . ?
Al8 O24 1.832(16) . ?
Al8 O22 1.843(16) . ?
Al8 O20 1.856(17) . ?
Al8 O21 1.893(17) . ?
Al8 O4W 1.946(17) . ?
Al9 O11 1.839(16) . ?
Al9 O10 1.844(17) . ?
Al9 O14 1.863(17) . ?
Al9 O9 1.881(16) . ?
Al9 O7W 1.919(16) . ?
Al10 O11 1.821(16) . ?
Al10 O7 1.825(16) . ?
Al10 O8 1.868(16) . ?
Al10 O13 1.877(17) . ?
Al10 O9W 1.957(17) . ?
Al11 O13 1.846(17) . ?
Al11 O19 1.862(16) . ?
Al11 O14 1.863(16) . ?
Al11 O17 1.868(16) . ?
Al11 O6W 1.968(17) . ?
Al12 O19 1.822(17) . ?
Al12 O18 1.862(17) . ?
Al12 O17 1.881(17) . ?
Al12 O21 1.907(17) . ?
Al12 O5W 1.949(17) . ?
Al13 O20 1.838(17) . ?
Al13 O18 1.855(17) . ?
Al13 O16 1.861(17) . ?
Al13 O15 1.906(17) . ?
Al13 O11W 1.943(16) . ?
S1 O29 1.454(17) . ?
S1 O31 1.469(17) . ?
S1 O30 1.479(17) . ?
S1 O32 1.481(16) . ?
S2 O39 1.440(17) . ?
S2 O40 1.474(17) . ?
S2 O37 1.494(16) . ?
S2 O38 1.504(18) . ?
S3 O34 1.458(17) . ?
S3 O33 1.464(17) . ?
S3 O35 1.469(16) . ?
S3 O36 1.489(17) . ?
O19 H19 0.874(14) . ?
O1W H1WA 0.9031 . ?
O1W H1WB 0.9028 . ?
O2W H2WA 0.8775 . ?
O2W H2WB 0.8775 . ?
O3W H3WB 0.8509 . ?
O3W H3WA 0.8515 . ?
O4W H4WB 0.8546 . ?
O4W H4WA 0.8505 . ?
O5W H5WA 0.8571 . ?
O5W H5WB 0.8786 . ?
O6W H6WA 0.8933 . ?
O6W H6WB 0.8920 . ?
O7W H7WA 0.8536 . ?
O7W H7WB 0.8759 . ?
O8W H8WA 0.8817 . ?
O8W H8WB 0.8807 . ?
O9W H9WA 0.8514 . ?
O9W H9WB 0.8622 . ?
O10W H10A 0.8505 . ?
O10W H10B 0.8512 . ?
O11W H11A 0.8755 . ?
O11W H11B 0.8751 . ?
O12W H12A 0.8804 . ?
O12W H12B 0.8813 . ?

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
_geom_angle_publ_flag
O28 Al1 O5 97.8(7) . . ?
O28 Al1 O27 76.9(7) . . ?
O5 Al1 O27 174.7(8) . . ?
O28 Al1 O12 168.8(8) . . ?
O5 Al1 O12 92.8(7) . . ?
O27 Al1 O12 92.5(7) . . ?
O28 Al1 O2W 94.4(7) . . ?
O5 Al1 O2W 89.8(7) . . ?
O27 Al1 O2W 90.7(7) . . ?
O12 Al1 O2W 89.3(7) . . ?
O12 Al2 O15 95.8(7) . . ?
O12 Al2 O6 93.4(7) . . ?
O15 Al2 O6 170.8(8) . . ?
O12 Al2 O16 173.7(8) . . ?
O15 Al2 O16 78.8(7) . . ?
O6 Al2 O16 91.9(7) . . ?
O12 Al2 O12W 90.0(7) . . ?
O15 Al2 O12W 90.6(7) . . ?
O6 Al2 O12W 90.0(7) . . ?
O16 Al2 O12W 93.3(7) . . ?
O5 Al3 O8 166.8(8) . . ?
O5 Al3 O7 93.9(7) . . ?
O8 Al3 O7 77.7(7) . . ?
O5 Al3 O10W 97.7(8) . . ?
O8 Al3 O10W 93.3(8) . . ?
O7 Al3 O10W 96.0(7) . . ?
O5 Al3 O6 92.7(7) . . ?
O8 Al3 O6 94.1(7) . . ?
O7 Al3 O6 168.9(8) . . ?
O10W Al3 O6 92.0(7) . . ?
O28 Al4 O27 77.4(7) . . ?
O28 Al4 O26 96.4(7) . . ?
O27 Al4 O26 173.3(8) . . ?
O28 Al4 O25 171.6(8) . . ?
O27 Al4 O25 94.7(7) . . ?
O26 Al4 O25 91.6(7) . . ?
O28 Al4 O4 96.1(7) . . ?
O27 Al4 O4 100.7(7) . . ?
O26 Al4 O4 82.2(7) . . ?
O25 Al4 O4 82.5(7) . . ?
O23 Al5 O3W 92.8(8) . . ?
O23 Al5 O24 169.2(8) . . ?
O3W Al5 O24 95.0(8) . . ?
O23 Al5 O25 91.9(7) . . ?
O3W Al5 O25 95.1(8) . . ?
O24 Al5 O25 94.8(7) . . ?
O23 Al5 O22 95.5(7) . . ?
O3W Al5 O22 92.8(7) . . ?
O24 Al5 O22 76.8(7) . . ?
O25 Al5 O22 168.9(8) . . ?
O9 Al6 O10 79.9(7) . . ?
O9 Al6 O23 97.0(7) . . ?
O10 Al6 O23 173.1(8) . . ?
O9 Al6 O26 174.5(8) . . ?
O10 Al6 O26 94.8(7) . . ?
O23 Al6 O26 88.4(7) . . ?
O9 Al6 O4 98.2(7) . . ?
O10 Al6 O4 91.7(7) . . ?
O23 Al6 O4 82.6(7) . . ?
O26 Al6 O4 83.1(7) . . ?
O2 Al7 O1 110.8(7) . . ?
O2 Al7 O3 108.3(8) . . ?
O1 Al7 O3 109.6(8) . . ?
O2 Al7 O4 110.2(8) . . ?
O1 Al7 O4 108.7(8) . . ?
O3 Al7 O4 109.2(6) . . ?
O24 Al8 O22 78.8(7) . . ?
O24 Al8 O20 96.0(8) . . ?
O22 Al8 O20 174.4(8) . . ?
O24 Al8 O21 173.8(8) . . ?
O22 Al8 O21 95.3(7) . . ?
O20 Al8 O21 89.8(7) . . ?
O24 Al8 O4W 91.7(7) . . ?
O22 Al8 O4W 92.2(7) . . ?
O20 Al8 O4W 90.1(7) . . ?
O21 Al8 O4W 90.4(7) . . ?
O11 Al9 O10 95.8(7) . . ?
O11 Al9 O14 90.2(7) . . ?
O10 Al9 O14 170.2(8) . . ?
O11 Al9 O9 174.3(8) . . ?
O10 Al9 O9 78.8(7) . . ?
O14 Al9 O9 94.9(7) . . ?
O11 Al9 O7W 91.1(7) . . ?
O10 Al9 O7W 94.8(7) . . ?
O14 Al9 O7W 92.8(7) . . ?
O9 Al9 O7W 91.0(7) . . ?
O11 Al10 O7 96.6(7) . . ?
O11 Al10 O8 170.4(8) . . ?
O7 Al10 O8 77.4(7) . . ?
O11 Al10 O13 91.9(7) . . ?
O7 Al10 O13 170.7(8) . . ?
O8 Al10 O13 93.7(7) . . ?
O11 Al10 O9W 91.6(7) . . ?
O7 Al10 O9W 91.8(7) . . ?
O8 Al10 O9W 96.1(7) . . ?
O13 Al10 O9W 91.6(7) . . ?
O13 Al11 O19 172.3(8) . . ?
O13 Al11 O14 92.7(7) . . ?
O19 Al11 O14 95.0(7) . . ?
O13 Al11 O17 94.7(7) . . ?
O19 Al11 O17 77.6(7) . . ?
O14 Al11 O17 171.6(8) . . ?
O13 Al11 O6W 88.5(7) . . ?
O19 Al11 O6W 91.3(8) . . ?
O14 Al11 O6W 88.4(7) . . ?
O17 Al11 O6W 95.7(7) . . ?
O19 Al12 O18 170.9(8) . . ?
O19 Al12 O17 78.3(7) . . ?
O18 Al12 O17 92.7(7) . . ?
O19 Al12 O21 95.8(7) . . ?
O18 Al12 O21 93.1(7) . . ?
O17 Al12 O21 172.4(8) . . ?
O19 Al12 O5W 91.3(7) . . ?
O18 Al12 O5W 90.6(7) . . ?
O17 Al12 O5W 94.6(7) . . ?
O21 Al12 O5W 90.2(7) . . ?
O20 Al13 O18 92.4(7) . . ?
O20 Al13 O16 173.0(8) . . ?
O18 Al13 O16 93.6(7) . . ?
O20 Al13 O15 95.7(7) . . ?
O18 Al13 O15 171.4(8) . . ?
O16 Al13 O15 78.2(7) . . ?
O20 Al13 O11W 93.2(7) . . ?
O18 Al13 O11W 89.1(7) . . ?
O16 Al13 O11W 90.6(7) . . ?
O15 Al13 O11W 93.2(7) . . ?
O29 S1 O31 110.3(9) . . ?
O29 S1 O30 109.7(10) . . ?
O31 S1 O30 109.0(9) . . ?
O29 S1 O32 111.6(9) . . ?
O31 S1 O32 107.2(10) . . ?
O30 S1 O32 109.0(10) . . ?
O39 S2 O40 109.9(10) . . ?
O39 S2 O37 111.3(10) . . ?
O40 S2 O37 109.7(9) . . ?
O39 S2 O38 111.5(10) . . ?
O40 S2 O38 107.1(10) . . ?
O37 S2 O38 107.2(10) . . ?
O34 S3 O33 110.3(10) . . ?
O34 S3 O35 108.6(10) . . ?
O33 S3 O35 110.5(9) . . ?
O34 S3 O36 108.7(9) . . ?
O33 S3 O36 109.2(9) . . ?
O35 S3 O36 109.5(10) . . ?
Al7 O1 Al1 124.6(9) . . ?
Al7 O1 Al2 123.8(9) . . ?
Al1 O1 Al2 94.2(7) . . ?
Al7 O1 Al3 122.0(8) . . ?
Al1 O1 Al3 91.2(7) . . ?
Al2 O1 Al3 92.1(7) . . ?
Al7 O2 Al11 126.1(9) . . ?
Al7 O2 Al9 123.2(9) . . ?
Al11 O2 Al9 92.4(7) . . ?
Al7 O2 Al10 124.4(9) . . ?
Al11 O2 Al10 90.0(7) . . ?
Al9 O2 Al10 90.3(7) . . ?
Al7 O3 Al8 123.6(8) . . ?
Al7 O3 Al13 123.6(9) . . ?
Al8 O3 Al13 91.9(7) . . ?
Al7 O3 Al12 123.9(9) . . ?
Al8 O3 Al12 93.3(7) . . ?
Al13 O3 Al12 91.3(7) . . ?
Al7 O4 Al6 122.6(9) . . ?
Al7 O4 Al4 122.0(9) . . ?
Al6 O4 Al4 93.8(7) . . ?
Al7 O4 Al5 123.6(8) . . ?
Al6 O4 Al5 93.6(7) . . ?
Al4 O4 Al5 93.1(7) . . ?
Al3 O5 Al1 108.5(8) . . ?
Al2 O6 Al3 104.9(8) . . ?
Al10 O7 Al3 102.8(8) . . ?
Al3 O8 Al10 101.8(8) . . ?
Al6 O9 Al9 99.8(8) . . ?
Al9 O10 Al6 101.0(8) . . ?
Al10 O11 Al9 106.0(8) . . ?
Al2 O12 Al1 102.8(8) . . ?
Al11 O13 Al10 102.7(8) . . ?
Al11 O14 Al9 103.0(8) . . ?
Al2 O15 Al13 100.8(8) . . ?
Al13 O16 Al2 100.7(8) . . ?
Al11 O17 Al12 100.0(8) . . ?
Al13 O18 Al12 103.2(8) . . ?
Al12 O19 Al11 102.5(8) . . ?
Al12 O19 H19 107(3) . . ?
Al11 O19 H19 151(3) . . ?
Al13 O20 Al8 103.7(8) . . ?
Al8 O21 Al12 101.6(8) . . ?
Al8 O22 Al5 101.6(8) . . ?
Al6 O23 Al5 104.4(8) . . ?
Al8 O24 Al5 102.2(8) . . ?
Al4 O25 Al5 104.2(8) . . ?
Al4 O26 Al6 100.7(8) . . ?
Al4 O27 Al1 100.9(8) . . ?
Al4 O28 Al1 102.2(8) . . ?
Al4 O1W H1WA 111.8 . . ?
Al4 O1W H1WB 110.9 . . ?
H1WA O1W H1WB 102.4 . . ?
Al1 O2W H2WA 109.7 . . ?
Al1 O2W H2WB 109.8 . . ?
H2WA O2W H2WB 104.0 . . ?
Al5 O3W H3WB 104.6 . . ?
Al5 O3W H3WA 111.3 . . ?
H3WB O3W H3WA 105.0 . . ?
Al8 O4W H4WB 114.5 . . ?
Al8 O4W H4WA 98.5 . . ?
H4WB O4W H4WA 115.8 . . ?
Al12 O5W H5WA 110.6 . . ?
Al12 O5W H5WB 109.9 . . ?
H5WA O5W H5WB 111.6 . . ?
Al11 O6W H6WA 111.2 . . ?
Al11 O6W H6WB 110.5 . . ?
H6WA O6W H6WB 103.0 . . ?
Al9 O7W H7WA 110.8 . . ?
Al9 O7W H7WB 109.8 . . ?
H7WA O7W H7WB 111.2 . . ?
Al6 O8W H8WA 110.6 . . ?
Al6 O8W H8WB 110.0 . . ?
H8WA O8W H8WB 103.7 . . ?
Al10 O9W H9WA 100.9 . . ?
Al10 O9W H9WB 132.8 . . ?
H9WA O9W H9WB 104.3 . . ?
Al3 O10W H10A 103.6 . . ?
Al3 O10W H10B 108.8 . . ?
H10A O10W H10B 104.6 . . ?
Al13 O11W H11A 109.6 . . ?
Al13 O11W H11B 109.8 . . ?
H11A O11W H11B 104.2 . . ?
Al2 O12W H12A 109.8 . . ?
Al2 O12W H12B 110.3 . . ?
H12A O12W H12B 103.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Al7 O1 Al1 -116.7(10) . . . . ?
O3 Al7 O1 Al1 123.9(10) . . . . ?
O4 Al7 O1 Al1 4.6(13) . . . . ?
O2 Al7 O1 Al2 118.7(10) . . . . ?
O3 Al7 O1 Al2 -0.7(13) . . . . ?
O4 Al7 O1 Al2 -120.0(10) . . . . ?
O2 Al7 O1 Al3 0.7(14) . . . . ?
O3 Al7 O1 Al3 -118.8(9) . . . . ?
O4 Al7 O1 Al3 121.9(9) . . . . ?
O1 Al7 O2 Al11 -118.6(10) . . . . ?
O3 Al7 O2 Al11 1.6(13) . . . . ?
O4 Al7 O2 Al11 121.0(10) . . . . ?
O1 Al7 O2 Al9 118.7(10) . . . . ?
O3 Al7 O2 Al9 -121.1(10) . . . . ?
O4 Al7 O2 Al9 -1.7(13) . . . . ?
O1 Al7 O2 Al10 1.5(14) . . . . ?
O3 Al7 O2 Al10 121.7(10) . . . . ?
O4 Al7 O2 Al10 -118.9(10) . . . . ?
O2 Al7 O3 Al8 121.0(10) . . . . ?
O1 Al7 O3 Al8 -118.0(10) . . . . ?
O4 Al7 O3 Al8 0.9(15) . . . . ?
O2 Al7 O3 Al13 -119.7(10) . . . . ?
O1 Al7 O3 Al13 1.3(13) . . . . ?
O4 Al7 O3 Al13 120.3(9) . . . . ?
O2 Al7 O3 Al12 -1.1(13) . . . . ?
O1 Al7 O3 Al12 119.9(10) . . . . ?
O4 Al7 O3 Al12 -121.1(10) . . . . ?
O2 Al7 O4 Al6 0.3(13) . . . . ?
O1 Al7 O4 Al6 -121.4(10) . . . . ?
O3 Al7 O4 Al6 119.1(9) . . . . ?
O2 Al7 O4 Al4 119.8(10) . . . . ?
O1 Al7 O4 Al4 -1.9(12) . . . . ?
O3 Al7 O4 Al4 -121.4(9) . . . . ?
O2 Al7 O4 Al5 -120.6(10) . . . . ?
O1 Al7 O4 Al5 117.7(10) . . . . ?
O3 Al7 O4 Al5 -1.8(14) . . . . ?
O8 Al3 O5 Al1 -42(4) . . . . ?
O7 Al3 O5 Al1 -92.4(9) . . . . ?
O10W Al3 O5 Al1 171.0(8) . . . . ?
O6 Al3 O5 Al1 78.6(9) . . . . ?
O28 Al1 O5 Al3 95.2(9) . . . . ?
O12 Al1 O5 Al3 -81.1(9) . . . . ?
O2W Al1 O5 Al3 -170.4(8) . . . . ?
O12 Al2 O6 Al3 79.8(8) . . . . ?
O16 Al2 O6 Al3 -96.9(8) . . . . ?
O12W Al2 O6 Al3 169.8(8) . . . . ?
O5 Al3 O6 Al2 -76.0(8) . . . . ?
O8 Al3 O6 Al2 92.6(8) . . . . ?
O7 Al3 O6 Al2 50(4) . . . . ?
O10W Al3 O6 Al2 -173.9(8) . . . . ?
O11 Al10 O7 Al3 -167.8(8) . . . . ?
O8 Al10 O7 Al3 4.5(7) . . . . ?
O9W Al10 O7 Al3 100.3(8) . . . . ?
O5 Al3 O7 Al10 165.1(8) . . . . ?
O8 Al3 O7 Al10 -4.6(7) . . . . ?
O10W Al3 O7 Al10 -96.7(8) . . . . ?
O6 Al3 O7 Al10 39(4) . . . . ?
O5 Al3 O8 Al10 -47(4) . . . . ?
O7 Al3 O8 Al10 4.4(7) . . . . ?
O10W Al3 O8 Al10 99.8(8) . . . . ?
O6 Al3 O8 Al10 -168.0(8) . . . . ?
O7 Al10 O8 Al3 -4.5(7) . . . . ?
O13 Al10 O8 Al3 172.9(8) . . . . ?
O9W Al10 O8 Al3 -95.0(8) . . . . ?
O10 Al6 O9 Al9 -5.3(7) . . . . ?
O23 Al6 O9 Al9 168.5(7) . . . . ?
O4 Al6 O9 Al9 85.0(8) . . . . ?
O10 Al9 O9 Al6 5.3(8) . . . . ?
O14 Al9 O9 Al6 -167.1(8) . . . . ?
O7W Al9 O9 Al6 100.0(8) . . . . ?
O11 Al9 O10 Al6 173.0(8) . . . . ?
O9 Al9 O10 Al6 -5.3(8) . . . . ?
O7W Al9 O10 Al6 -95.4(8) . . . . ?
O9 Al6 O10 Al9 5.4(8) . . . . ?
O26 Al6 O10 Al9 -175.8(8) . . . . ?
O4 Al6 O10 Al9 -92.6(8) . . . . ?
O7 Al10 O11 Al9 94.0(9) . . . . ?
O13 Al10 O11 Al9 -82.3(9) . . . . ?
O9W Al10 O11 Al9 -174.0(8) . . . . ?
O10 Al9 O11 Al10 -89.6(9) . . . . ?
O14 Al9 O11 Al10 82.7(9) . . . . ?
O7W Al9 O11 Al10 175.5(8) . . . . ?
O15 Al2 O12 Al1 98.5(8) . . . . ?
O6 Al2 O12 Al1 -80.9(8) . . . . ?
O12W Al2 O12 Al1 -170.9(8) . . . . ?
O28 Al1 O12 Al2 -81(4) . . . . ?
O5 Al1 O12 Al2 79.6(8) . . . . ?
O27 Al1 O12 Al2 -99.9(8) . . . . ?
O2W Al1 O12 Al2 169.4(8) . . . . ?
O14 Al11 O13 Al10 -80.7(8) . . . . ?
O17 Al11 O13 Al10 95.5(8) . . . . ?
O6W Al11 O13 Al10 -169.0(8) . . . . ?
O11 Al10 O13 Al11 79.3(8) . . . . ?
O8 Al10 O13 Al11 -92.9(8) . . . . ?
O9W Al10 O13 Al11 170.9(8) . . . . ?
O13 Al11 O14 Al9 82.7(8) . . . . ?
O19 Al11 O14 Al9 -97.7(8) . . . . ?
O6W Al11 O14 Al9 171.1(8) . . . . ?
O11 Al9 O14 Al11 -80.5(8) . . . . ?
O9 Al9 O14 Al11 97.1(8) . . . . ?
O7W Al9 O14 Al11 -171.7(8) . . . . ?
O12 Al2 O15 Al13 -167.4(7) . . . . ?
O16 Al2 O15 Al13 9.3(7) . . . . ?
O12W Al2 O15 Al13 102.6(8) . . . . ?
O18 Al13 O16 Al2 -168.4(8) . . . . ?
O15 Al13 O16 Al2 9.3(7) . . . . ?
O11W Al13 O16 Al2 102.4(8) . . . . ?
O15 Al2 O16 Al13 -9.6(7) . . . . ?
O6 Al2 O16 Al13 170.4(8) . . . . ?
O12W Al2 O16 Al13 -99.5(8) . . . . ?
O13 Al11 O17 Al12 -171.7(8) . . . . ?
O19 Al11 O17 Al12 9.3(8) . . . . ?
O6W Al11 O17 Al12 99.4(8) . . . . ?
O19 Al12 O17 Al11 -9.5(8) . . . . ?
O18 Al12 O17 Al11 169.2(8) . . . . ?
O5W Al12 O17 Al11 -99.9(8) . . . . ?
O20 Al13 O18 Al12 -80.0(8) . . . . ?
O16 Al13 O18 Al12 96.2(8) . . . . ?
O11W Al13 O18 Al12 -173.2(8) . . . . ?
O17 Al12 O18 Al13 -95.2(8) . . . . ?
O21 Al12 O18 Al13 79.8(8) . . . . ?
O5W Al12 O18 Al13 170.1(8) . . . . ?
O17 Al12 O19 Al11 9.6(8) . . . . ?
O21 Al12 O19 Al11 -165.6(8) . . . . ?
O5W Al12 O19 Al11 104.1(8) . . . . ?
O14 Al11 O19 Al12 166.3(8) . . . . ?
O17 Al11 O19 Al12 -9.7(8) . . . . ?
O6W Al11 O19 Al12 -105.2(8) . . . . ?
O18 Al13 O20 Al8 84.1(8) . . . . ?
O15 Al13 O20 Al8 -93.1(8) . . . . ?
O11W Al13 O20 Al8 173.3(8) . . . . ?
O24 Al8 O20 Al13 93.2(8) . . . . ?
O21 Al8 O20 Al13 -84.7(8) . . . . ?
O4W Al8 O20 Al13 -175.1(8) . . . . ?
O22 Al8 O21 Al12 -96.3(8) . . . . ?
O20 Al8 O21 Al12 81.4(8) . . . . ?
O4W Al8 O21 Al12 171.5(8) . . . . ?
O24 Al8 O22 Al5 -6.5(6) . . . . ?
O21 Al8 O22 Al5 171.6(8) . . . . ?
O4W Al8 O22 Al5 -97.7(8) . . . . ?
O23 Al5 O22 Al8 -166.1(8) . . . . ?
O3W Al5 O22 Al8 100.8(8) . . . . ?
O24 Al5 O22 Al8 6.4(6) . . . . ?
O25 Al5 O22 Al8 -35(4) . . . . ?
O9 Al6 O23 Al5 -95.6(8) . . . . ?
O26 Al6 O23 Al5 85.0(8) . . . . ?
O4 Al6 O23 Al5 1.8(8) . . . . ?
O3W Al5 O23 Al6 -176.5(8) . . . . ?
O24 Al5 O23 Al6 47(4) . . . . ?
O25 Al5 O23 Al6 -81.3(9) . . . . ?
O22 Al5 O23 Al6 90.4(8) . . . . ?
O22 Al8 O24 Al5 6.5(6) . . . . ?
O20 Al8 O24 Al5 -171.3(8) . . . . ?
O4W Al8 O24 Al5 98.4(8) . . . . ?
O23 Al5 O24 Al8 38(4) . . . . ?
O3W Al5 O24 Al8 -98.2(8) . . . . ?
O25 Al5 O24 Al8 166.3(8) . . . . ?
O22 Al5 O24 Al8 -6.4(6) . . . . ?
O27 Al4 O25 Al5 101.8(8) . . . . ?
O26 Al4 O25 Al5 -80.3(8) . . . . ?
O4 Al4 O25 Al5 1.6(8) . . . . ?
O23 Al5 O25 Al4 77.3(8) . . . . ?
O3W Al5 O25 Al4 170.3(8) . . . . ?
O24 Al5 O25 Al4 -94.3(8) . . . . ?
O22 Al5 O25 Al4 -54(4) . . . . ?
O28 Al4 O26 Al6 -92.7(8) . . . . ?
O25 Al4 O26 Al6 84.9(8) . . . . ?
O4 Al4 O26 Al6 2.7(7) . . . . ?
O10 Al6 O26 Al4 88.5(8) . . . . ?
O23 Al6 O26 Al4 -85.5(8) . . . . ?
O4 Al6 O26 Al4 -2.7(7) . . . . ?
O28 Al4 O27 Al1 12.2(8) . . . . ?
O25 Al4 O27 Al1 -165.0(8) . . . . ?
O4 Al4 O27 Al1 -81.7(8) . . . . ?
O28 Al1 O27 Al4 -12.2(8) . . . . ?
O12 Al1 O27 Al4 164.1(8) . . . . ?
O2W Al1 O27 Al4 -106.5(8) . . . . ?
O27 Al4 O28 Al1 -12.4(8) . . . . ?
O26 Al4 O28 Al1 170.0(8) . . . . ?
O4 Al4 O28 Al1 87.2(8) . . . . ?
O5 Al1 O28 Al4 -167.5(8) . . . . ?
O27 Al1 O28 Al4 12.4(8) . . . . ?
O12 Al1 O28 Al4 -7(4) . . . . ?
O2W Al1 O28 Al4 102.1(8) . . . . ?

_refine_diff_density_max         1.007
_refine_diff_density_min         -0.890
_refine_diff_density_rms         0.199

_shelxl_version_number           2013-2

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_bww17088
_database_code_depnum_ccdc_archive 'CCDC 1834654'
_audit_update_record             
;
2018-10-31 deposited with the CCDC.
2018-11-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         Na(H2O)3[AlO4Al12(OH)24(H2O)12](SO4)4.11H2O
_chemical_formula_sum            'Al13 H12 Na O70 S4'
_chemical_formula_weight         1634.07

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Al Al 0.0645 0.0514 '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'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      cubic
_space_group_IT_number           216
_space_group_name_H-M_alt        'F -4 3 m'
_space_group_name_Hall           'F -4 2 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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y, x, z'
'-y, -x, z'
'y, -x, -z'
'-y, x, -z'
'x, z, y'
'-x, z, -y'
'-x, -z, y'
'x, -z, -y'
'z, y, x'
'z, -y, -x'
'-z, y, -x'
'-z, -y, x'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'z, x+1/2, y+1/2'
'z, -x+1/2, -y+1/2'
'-z, -x+1/2, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z+1/2, x+1/2'
'-y, z+1/2, -x+1/2'
'y, -z+1/2, -x+1/2'
'-y, -z+1/2, x+1/2'
'y, x+1/2, z+1/2'
'-y, -x+1/2, z+1/2'
'y, -x+1/2, -z+1/2'
'-y, x+1/2, -z+1/2'
'x, z+1/2, y+1/2'
'-x, z+1/2, -y+1/2'
'-x, -z+1/2, y+1/2'
'x, -z+1/2, -y+1/2'
'z, y+1/2, x+1/2'
'z, -y+1/2, -x+1/2'
'-z, y+1/2, -x+1/2'
'-z, -y+1/2, x+1/2'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+1/2, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'z+1/2, x, y+1/2'
'z+1/2, -x, -y+1/2'
'-z+1/2, -x, y+1/2'
'-z+1/2, x, -y+1/2'
'y+1/2, z, x+1/2'
'-y+1/2, z, -x+1/2'
'y+1/2, -z, -x+1/2'
'-y+1/2, -z, x+1/2'
'y+1/2, x, z+1/2'
'-y+1/2, -x, z+1/2'
'y+1/2, -x, -z+1/2'
'-y+1/2, x, -z+1/2'
'x+1/2, z, y+1/2'
'-x+1/2, z, -y+1/2'
'-x+1/2, -z, y+1/2'
'x+1/2, -z, -y+1/2'
'z+1/2, y, x+1/2'
'z+1/2, -y, -x+1/2'
'-z+1/2, y, -x+1/2'
'-z+1/2, -y, x+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'z+1/2, x+1/2, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x+1/2, y'
'-z+1/2, x+1/2, -y'
'y+1/2, z+1/2, x'
'-y+1/2, z+1/2, -x'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z+1/2, x'
'y+1/2, x+1/2, z'
'-y+1/2, -x+1/2, z'
'y+1/2, -x+1/2, -z'
'-y+1/2, x+1/2, -z'
'x+1/2, z+1/2, y'
'-x+1/2, z+1/2, -y'
'-x+1/2, -z+1/2, y'
'x+1/2, -z+1/2, -y'
'z+1/2, y+1/2, x'
'z+1/2, -y+1/2, -x'
'-z+1/2, y+1/2, -x'
'-z+1/2, -y+1/2, x'

_cell_length_a                   17.779(2)
_cell_length_b                   17.779(2)
_cell_length_c                   17.779(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5620(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    4939
_cell_measurement_theta_min      1.9840
_cell_measurement_theta_max      27.4546

_exptl_crystal_description       tetrahedron
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.008
_exptl_crystal_F_000             3520
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_exptl_absorpt_coefficient_mu    0.537
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8138
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Rigaku AFC-10/Saturn'
_diffrn_measurement_method       'multi scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10441
_diffrn_reflns_av_unetI/netI     0.0156
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.984
_diffrn_reflns_theta_max         27.453
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measured_fraction_theta_full 0.928
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_Laue_measured_fraction_full 0.928
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_point_group_measured_fraction_full 0.932
_reflns_number_total             663
_reflns_number_gt                662
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.842
_reflns_Friedel_fraction_max     0.950
_reflns_Friedel_fraction_full    0.936

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'SHELXL-2013 (Sheldrick, 2013)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.1741P)²+7.3687P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.008(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 302 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.08(5)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         663
_refine_ls_number_parameters     62
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.1148
_refine_ls_R_factor_gt           0.1096
_refine_ls_wR_factor_ref         0.2358
_refine_ls_wR_factor_gt          0.2274
_refine_ls_goodness_of_fit_ref   1.321
_refine_ls_restrained_S_all      1.333
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
S1 S 0.38225(13) 0.11775(13) 0.61775(13) 0.0324(13) Uani 1 6 d S T P . .
Al1 Al 0.5000 0.5000 0.5000 0.0156(16) Uani 1 24 d S T P . .
Al2 Al 0.32709(13) 0.55686(10) 0.55686(10) 0.0237(10) Uani 1 2 d S T P . .
Na1 Na 0.3091(12) 0.6909(12) 0.6909(12) 0.056(8) Uani 0.25 6 d S TU P . .
O1 O 0.4412(3) 0.5588(3) 0.5588(3) 0.0179(19) Uani 1 6 d S T P . .
O2 O 0.3390(3) 0.6610(3) 0.5541(4) 0.0320(16) Uani 1 2 d S T P . .
H2 H 0.3148 0.6852 0.5209 0.038 Uiso 1 2 d R U P . .
O3 O 0.3196(4) 0.5464(3) 0.4536(3) 0.0240(15) Uani 1 2 d S T P . .
H4 H 0.3446 0.5752 0.4248 0.029 Uiso 1 2 d R U P . .
O4 O 0.4610(6) 0.1339(4) 0.6339(4) 0.048(2) Uani 1 2 d S TU P . .
O5 O 0.3362(9) 0.1638(9) 0.6638(9) 0.106(8) Uani 1 6 d S TU P . .
O1W O 0.314(2) 0.814(2) 0.686(2) 0.061(11) Uani 0.25 6 d S TU P . .
O2W O 0.221(3) 0.653(3) 0.721(3) 0.050(11) Uani 0.1667 2 d S TU P . .
O3W O 0.2182(4) 0.5686(3) 0.5686(3) 0.0301(15) Uani 1 2 d S T P . .
O4W O 0.3396(4) 0.3396(4) 0.6604(4) 0.033(3) Uani 1 6 d S T P . .
O5W O 0.2500 0.2500 0.5358(11) 0.063(5) Uani 1 4 d S T P . .
O6W O 0.2500 0.2500 0.7500 0.30(9) Uani 1 24 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O5 1.42(3) . ?
S1 O4 1.459(9) . ?
S1 O4 1.459(9) 82_546 ?
S1 O4 1.459(9) 31_655 ?
Al1 O1 1.810(8) 4_566 ?
Al1 O1 1.810(8) 3_656 ?
Al1 O1 1.810(8) 2_665 ?
Al1 O1 1.810(8) . ?
Al2 O3 1.849(5) 4_566 ?
Al2 O3 1.850(5) . ?
Al2 O2 1.864(5) . ?
Al2 O2 1.864(5) 10_656 ?
Al2 O3W 1.959(7) . ?
Al2 O1 2.030(5) . ?
Al2 Al2 2.859(5) 4_566 ?
Al2 Al2 2.918(4) 7_665 ?
Al2 Al2 2.918(4) 10_656 ?
Al2 Na1 3.39(3) . ?
Na1 O2W 1.79(4) 36_665 ?
Na1 O2W 1.79(4) 10_656 ?
Na1 O2W 1.79(4) 77_455 ?
Na1 O2W 1.79(4) 7_665 ?
Na1 O2W 1.79(4) 51_556 ?
Na1 O2W 1.79(4) . ?
Na1 O1W 2.20(5) . ?
Na1 O1W 2.20(5) 74_565 ?
Na1 O1W 2.20(5) 28_566 ?
Na1 O2 2.55(3) 10_656 ?
Na1 O2 2.55(3) 7_665 ?
Na1 O2 2.55(3) . ?
O1 Al2 2.030(5) 10_656 ?
O1 Al2 2.030(5) 7_665 ?
O2 Al2 1.864(5) 7_665 ?
O2 H2 0.8499 . ?
O3 Al2 1.850(5) 4_566 ?
O3 H4 0.8501 . ?
O1W O2W 1.06(7) 7_665 ?
O1W O2W 1.06(7) 36_665 ?
O1W O2W 1.06(7) 74_565 ?
O1W Na1 2.20(5) 74_565 ?
O1W Na1 2.20(5) 28_566 ?
O2W O1W 1.06(7) 74_565 ?
O2W O2W 1.45(13) 51_556 ?
O2W O2W 1.71(11) 57_455 ?
O2W O2W 1.71(11) 77_455 ?
O2W Na1 1.79(4) 51_556 ?
O2W Na1 2.88(7) 74_565 ?

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
_geom_angle_publ_flag
O5 S1 O4 109.1(5) . . ?
O5 S1 O4 109.1(5) . 82_546 ?
O4 S1 O4 109.9(4) . 82_546 ?
O5 S1 O4 109.1(5) . 31_655 ?
O4 S1 O4 109.9(4) . 31_655 ?
O4 S1 O4 109.9(4) 82_546 31_655 ?
O1 Al1 O1 109.471(1) 4_566 3_656 ?
O1 Al1 O1 109.5 4_566 2_665 ?
O1 Al1 O1 109.471(2) 3_656 2_665 ?
O1 Al1 O1 109.5 4_566 . ?
O1 Al1 O1 109.471(1) 3_656 . ?
O1 Al1 O1 109.5 2_665 . ?
O3 Al2 O3 78.1(4) 4_566 . ?
O3 Al2 O2 172.3(3) 4_566 . ?
O3 Al2 O2 94.7(3) . . ?
O3 Al2 O2 94.7(3) 4_566 10_656 ?
O3 Al2 O2 172.3(3) . 10_656 ?
O2 Al2 O2 92.2(5) . 10_656 ?
O3 Al2 O3W 92.6(3) 4_566 . ?
O3 Al2 O3W 92.6(3) . . ?
O2 Al2 O3W 90.6(2) . . ?
O2 Al2 O3W 90.6(2) 10_656 . ?
O3 Al2 O1 95.2(3) 4_566 . ?
O3 Al2 O1 95.2(3) . . ?
O2 Al2 O1 82.5(2) . . ?
O2 Al2 O1 82.5(2) 10_656 . ?
O3W Al2 O1 170.0(3) . . ?
O3 Al2 Al2 39.37(17) 4_566 4_566 ?
O3 Al2 Al2 39.37(17) . 4_566 ?
O2 Al2 Al2 133.1(2) . 4_566 ?
O2 Al2 Al2 133.1(2) 10_656 4_566 ?
O3W Al2 Al2 98.6(2) . 4_566 ?
O1 Al2 Al2 91.4(2) . 4_566 ?
O3 Al2 Al2 138.8(2) 4_566 7_665 ?
O3 Al2 Al2 97.0(2) . 7_665 ?
O2 Al2 Al2 38.48(18) . 7_665 ?
O2 Al2 Al2 86.4(2) 10_656 7_665 ?
O3W Al2 Al2 128.60(19) . 7_665 ?
O1 Al2 Al2 44.05(14) . 7_665 ?
Al2 Al2 Al2 120.002(1) 4_566 7_665 ?
O3 Al2 Al2 97.0(2) 4_566 10_656 ?
O3 Al2 Al2 138.8(2) . 10_656 ?
O2 Al2 Al2 86.4(2) . 10_656 ?
O2 Al2 Al2 38.48(18) 10_656 10_656 ?
O3W Al2 Al2 128.60(19) . 10_656 ?
O1 Al2 Al2 44.05(14) . 10_656 ?
Al2 Al2 Al2 120.0 4_566 10_656 ?
Al2 Al2 Al2 60.0 7_665 10_656 ?
O3 Al2 Na1 139.71(18) 4_566 . ?
O3 Al2 Na1 139.71(18) . . ?
O2 Al2 Na1 47.9(3) . . ?
O2 Al2 Na1 47.9(3) 10_656 . ?
O3W Al2 Na1 75.9(4) . . ?
O1 Al2 Na1 94.1(4) . . ?
Al2 Al2 Na1 174.6(3) 4_566 . ?
Al2 Al2 Na1 64.5(3) 7_665 . ?
Al2 Al2 Na1 64.5(3) 10_656 . ?
O2W Na1 O2W 48(4) 36_665 10_656 ?
O2W Na1 O2W 100(2) 36_665 77_455 ?
O2W Na1 O2W 125(3) 10_656 77_455 ?
O2W Na1 O2W 57(4) 36_665 7_665 ?
O2W Na1 O2W 100(2) 10_656 7_665 ?
O2W Na1 O2W 48(4) 77_455 7_665 ?
O2W Na1 O2W 100(2) 36_665 51_556 ?
O2W Na1 O2W 57(4) 10_656 51_556 ?
O2W Na1 O2W 100(2) 77_455 51_556 ?
O2W Na1 O2W 125(3) 7_665 51_556 ?
O2W Na1 O2W 125(3) 36_665 . ?
O2W Na1 O2W 100(2) 10_656 . ?
O2W Na1 O2W 57(4) 77_455 . ?
O2W Na1 O2W 100(2) 7_665 . ?
O2W Na1 O2W 48(4) 51_556 . ?
O2W Na1 O1W 29(2) 36_665 . ?
O2W Na1 O1W 74(2) 10_656 . ?
O2W Na1 O1W 74(2) 77_455 . ?
O2W Na1 O1W 29(2) 7_665 . ?
O2W Na1 O1W 115(3) 51_556 . ?
O2W Na1 O1W 115(3) . . ?
O2W Na1 O1W 115(3) 36_665 74_565 ?
O2W Na1 O1W 115(3) 10_656 74_565 ?
O2W Na1 O1W 29(2) 77_455 74_565 ?
O2W Na1 O1W 74(2) 7_665 74_565 ?
O2W Na1 O1W 74(2) 51_556 74_565 ?
O2W Na1 O1W 29(2) . 74_565 ?
O1W Na1 O1W 95(2) . 74_565 ?
O2W Na1 O1W 74(2) 36_665 28_566 ?
O2W Na1 O1W 29(2) 10_656 28_566 ?
O2W Na1 O1W 115(3) 77_455 28_566 ?
O2W Na1 O1W 115(3) 7_665 28_566 ?
O2W Na1 O1W 29(2) 51_556 28_566 ?
O2W Na1 O1W 74(2) . 28_566 ?
O1W Na1 O1W 95(2) . 28_566 ?
O1W Na1 O1W 95(2) 74_565 28_566 ?
O2W Na1 O2 145(2) 36_665 10_656 ?
O2W Na1 O2 113.0(16) 10_656 10_656 ?
O2W Na1 O2 113.0(16) 77_455 10_656 ?
O2W Na1 O2 145(2) 7_665 10_656 ?
O2W Na1 O2 83.4(17) 51_556 10_656 ?
O2W Na1 O2 83.4(17) . 10_656 ?
O1W Na1 O2 159(2) . 10_656 ?
O1W Na1 O2 99.1(13) 74_565 10_656 ?
O1W Na1 O2 99.1(13) 28_566 10_656 ?
O2W Na1 O2 83.4(17) 36_665 7_665 ?
O2W Na1 O2 83.4(17) 10_656 7_665 ?
O2W Na1 O2 145(2) 77_455 7_665 ?
O2W Na1 O2 113.0(16) 7_665 7_665 ?
O2W Na1 O2 113.0(16) 51_556 7_665 ?
O2W Na1 O2 145(2) . 7_665 ?
O1W Na1 O2 99.1(13) . 7_665 ?
O1W Na1 O2 159(2) 74_565 7_665 ?
O1W Na1 O2 99.1(13) 28_566 7_665 ?
O2 Na1 O2 63.7(9) 10_656 7_665 ?
O2W Na1 O2 113.0(16) 36_665 . ?
O2W Na1 O2 145(2) 10_656 . ?
O2W Na1 O2 83.4(17) 77_455 . ?
O2W Na1 O2 83.4(17) 7_665 . ?
O2W Na1 O2 145(2) 51_556 . ?
O2W Na1 O2 113.0(16) . . ?
O1W Na1 O2 99.1(13) . . ?
O1W Na1 O2 99.1(13) 74_565 . ?
O1W Na1 O2 159(2) 28_566 . ?
O2 Na1 O2 63.7(9) 10_656 . ?
O2 Na1 O2 63.7(9) 7_665 . ?
Al1 O1 Al2 123.9(2) . . ?
Al1 O1 Al2 123.9(2) . 10_656 ?
Al2 O1 Al2 91.9(3) . 10_656 ?
Al1 O1 Al2 123.9(2) . 7_665 ?
Al2 O1 Al2 91.9(3) . 7_665 ?
Al2 O1 Al2 91.9(3) 10_656 7_665 ?
Al2 O2 Al2 103.0(4) . 7_665 ?
Al2 O2 Na1 99.1(4) . . ?
Al2 O2 Na1 99.1(4) 7_665 . ?
Al2 O2 H2 117.7 . . ?
Al2 O2 H2 117.7 7_665 . ?
Na1 O2 H2 116.9 . . ?
Al2 O3 Al2 101.3(3) . 4_566 ?
Al2 O3 H4 120.0 . . ?
Al2 O3 H4 120.0 4_566 . ?
O2W O1W O2W 107(5) 7_665 36_665 ?
O2W O1W O2W 107(5) 7_665 74_565 ?
O2W O1W O2W 107(5) 36_665 74_565 ?
O2W O1W Na1 54(2) 7_665 . ?
O2W O1W Na1 54(3) 36_665 . ?
O2W O1W Na1 119(6) 74_565 . ?
O2W O1W Na1 54(3) 7_665 74_565 ?
O2W O1W Na1 119(6) 36_665 74_565 ?
O2W O1W Na1 54(3) 74_565 74_565 ?
Na1 O1W Na1 85(3) . 74_565 ?
O2W O1W Na1 119(6) 7_665 28_566 ?
O2W O1W Na1 54(2) 36_665 28_566 ?
O2W O1W Na1 54(2) 74_565 28_566 ?
Na1 O1W Na1 85(3) . 28_566 ?
Na1 O1W Na1 85(3) 74_565 28_566 ?
O1W O2W O2W 147(5) 74_565 51_556 ?
O1W O2W O2W 36(2) 74_565 57_455 ?
O2W O2W O2W 119.999(15) 51_556 57_455 ?
O1W O2W O2W 36(3) 74_565 77_455 ?
O2W O2W O2W 120.00(4) 51_556 77_455 ?
O2W O2W O2W 60.002(7) 57_455 77_455 ?
O1W O2W Na1 98(3) 74_565 . ?
O2W O2W Na1 66(2) 51_556 . ?
O2W O2W Na1 111(2) 57_455 . ?
O2W O2W Na1 61(2) 77_455 . ?
O1W O2W Na1 98(3) 74_565 51_556 ?
O2W O2W Na1 66(2) 51_556 51_556 ?
O2W O2W Na1 61(2) 57_455 51_556 ?
O2W O2W Na1 111(2) 77_455 51_556 ?
Na1 O2W Na1 113(3) . 51_556 ?
O1W O2W Na1 42(4) 74_565 74_565 ?
O2W O2W Na1 105.3(13) 51_556 74_565 ?
O2W O2W Na1 35.5(6) 57_455 74_565 ?
O2W O2W Na1 35.5(6) 77_455 74_565 ?
Na1 O2W Na1 75(2) . 74_565 ?
Na1 O2W Na1 75(2) 51_556 74_565 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Al1 O1 Al2 0.000 4_566 . . . ?
O1 Al1 O1 Al2 120.000 3_656 . . . ?
O1 Al1 O1 Al2 -120.000(0) 2_665 . . . ?
O1 Al1 O1 Al2 120.000(0) 4_566 . . 10_656 ?
O1 Al1 O1 Al2 -120.000 3_656 . . 10_656 ?
O1 Al1 O1 Al2 0.000 2_665 . . 10_656 ?
O1 Al1 O1 Al2 -120.000(0) 4_566 . . 7_665 ?
O1 Al1 O1 Al2 0.000 3_656 . . 7_665 ?
O1 Al1 O1 Al2 120.000 2_665 . . 7_665 ?
O3 Al2 O2 Al2 -95.3(4) . . . 7_665 ?
O2 Al2 O2 Al2 81.4(4) 10_656 . . 7_665 ?
O3W Al2 O2 Al2 172.0(4) . . . 7_665 ?
O1 Al2 O2 Al2 -0.7(3) . . . 7_665 ?
Al2 Al2 O2 Al2 -85.5(4) 4_566 . . 7_665 ?
Al2 Al2 O2 Al2 43.4(3) 10_656 . . 7_665 ?
Na1 Al2 O2 Al2 101.7(5) . . . 7_665 ?
O3 Al2 O2 Na1 163.0(5) . . . . ?
O2 Al2 O2 Na1 -20.2(5) 10_656 . . . ?
O3W Al2 O2 Na1 70.3(5) . . . . ?
O1 Al2 O2 Na1 -102.4(5) . . . . ?
Al2 Al2 O2 Na1 172.8(4) 4_566 . . . ?
Al2 Al2 O2 Na1 -101.7(5) 7_665 . . . ?
Al2 Al2 O2 Na1 -58.3(4) 10_656 . . . ?
O3 Al2 O3 Al2 -8.4(4) 4_566 . . 4_566 ?
O2 Al2 O3 Al2 168.7(3) . . . 4_566 ?
O3W Al2 O3 Al2 -100.5(3) . . . 4_566 ?
O1 Al2 O3 Al2 85.8(3) . . . 4_566 ?
Al2 Al2 O3 Al2 130.1(3) 7_665 . . 4_566 ?
Al2 Al2 O3 Al2 78.7(4) 10_656 . . 4_566 ?
Na1 Al2 O3 Al2 -171.6(5) . . . 4_566 ?
O2W Na1 O2W O1W 79(6) 36_665 . . 74_565 ?
O2W Na1 O2W O1W 125(4) 10_656 . . 74_565 ?
O2W Na1 O2W O1W 0(4) 77_455 . . 74_565 ?
O2W Na1 O2W O1W 22(5) 7_665 . . 74_565 ?
O2W Na1 O2W O1W 150(4) 51_556 . . 74_565 ?
O1W Na1 O2W O1W 48(4) . . . 74_565 ?
O1W Na1 O2W O1W 136(5) 28_566 . . 74_565 ?
O2 Na1 O2W O1W -123(4) 10_656 . . 74_565 ?
O2 Na1 O2W O1W -142(4) 7_665 . . 74_565 ?
O2 Na1 O2W O1W -65(4) . . . 74_565 ?
O2W Na1 O2W O2W -71(4) 36_665 . . 51_556 ?
O2W Na1 O2W O2W -25.2(14) 10_656 . . 51_556 ?
O2W Na1 O2W O2W -150.1(17) 77_455 . . 51_556 ?
O2W Na1 O2W O2W -128(3) 7_665 . . 51_556 ?
O1W Na1 O2W O2W -102.2(16) . . . 51_556 ?
O1W Na1 O2W O2W -150(4) 74_565 . . 51_556 ?
O1W Na1 O2W O2W -14(2) 28_566 . . 51_556 ?
O2 Na1 O2W O2W 87.1(7) 10_656 . . 51_556 ?
O2 Na1 O2W O2W 68(3) 7_665 . . 51_556 ?
O2 Na1 O2W O2W 145(2) . . . 51_556 ?
O2W Na1 O2W O2W 44(5) 36_665 . . 57_455 ?
O2W Na1 O2W O2W 89.4(12) 10_656 . . 57_455 ?
O2W Na1 O2W O2W -35.5(14) 77_455 . . 57_455 ?
O2W Na1 O2W O2W -13(2) 7_665 . . 57_455 ?
O2W Na1 O2W O2W 114.7(10) 51_556 . . 57_455 ?
O1W Na1 O2W O2W 12.5(19) . . . 57_455 ?
O1W Na1 O2W O2W -35(4) 74_565 . . 57_455 ?
O1W Na1 O2W O2W 100.2(17) 28_566 . . 57_455 ?
O2 Na1 O2W O2W -158.3(9) 10_656 . . 57_455 ?
O2 Na1 O2W O2W -177(2) 7_665 . . 57_455 ?
O2 Na1 O2W O2W -100.6(13) . . . 57_455 ?
O2W Na1 O2W O2W 79(4) 36_665 . . 77_455 ?
O2W Na1 O2W O2W 125(3) 10_656 . . 77_455 ?
O2W Na1 O2W O2W 22.1(18) 7_665 . . 77_455 ?
O2W Na1 O2W O2W 150.1(17) 51_556 . . 77_455 ?
O1W Na1 O2W O2W 47.9(12) . . . 77_455 ?
O1W Na1 O2W O2W 0(4) 74_565 . . 77_455 ?
O1W Na1 O2W O2W 136(2) 28_566 . . 77_455 ?
O2 Na1 O2W O2W -122.8(10) 10_656 . . 77_455 ?
O2 Na1 O2W O2W -142(3) 7_665 . . 77_455 ?
O2 Na1 O2W O2W -65.1(11) . . . 77_455 ?
O2W Na1 O2W Na1 -23(7) 36_665 . . 51_556 ?
O2W Na1 O2W Na1 23(4) 10_656 . . 51_556 ?
O2W Na1 O2W Na1 -102(3) 77_455 . . 51_556 ?
O2W Na1 O2W Na1 -79.9(16) 7_665 . . 51_556 ?
O2W Na1 O2W Na1 48(4) 51_556 . . 51_556 ?
O1W Na1 O2W Na1 -54(4) . . . 51_556 ?
O1W Na1 O2W Na1 -102(6) 74_565 . . 51_556 ?
O1W Na1 O2W Na1 34(3) 28_566 . . 51_556 ?
O2 Na1 O2W Na1 135(4) 10_656 . . 51_556 ?
O2 Na1 O2W Na1 116(3) 7_665 . . 51_556 ?
O2 Na1 O2W Na1 -167(2) . . . 51_556 ?
O2W Na1 O2W Na1 44(5) 36_665 . . 74_565 ?
O2W Na1 O2W Na1 89.4(12) 10_656 . . 74_565 ?
O2W Na1 O2W Na1 -35.5(14) 77_455 . . 74_565 ?
O2W Na1 O2W Na1 -13(2) 7_665 . . 74_565 ?
O2W Na1 O2W Na1 114.7(10) 51_556 . . 74_565 ?
O1W Na1 O2W Na1 12.5(19) . . . 74_565 ?
O1W Na1 O2W Na1 -35(4) 74_565 . . 74_565 ?
O1W Na1 O2W Na1 100.2(17) 28_566 . . 74_565 ?
O2 Na1 O2W Na1 -158.3(9) 10_656 . . 74_565 ?
O2 Na1 O2W Na1 -177(2) 7_665 . . 74_565 ?
O2 Na1 O2W Na1 -100.6(13) . . . 74_565 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O2 H2 O5W 0.85 1.91 2.751(14) 167.7 75_556
O3 H4 O4W 0.85 2.14 2.889(10) 146.1 4_566

_refine_diff_density_max         1.732
_refine_diff_density_min         -1.528
_refine_diff_density_rms         0.453

_shelxl_version_number           2013-2

