#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:46:15 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179595 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/59/4505969.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_4505969
loop_
_publ_author_name
'Abeysinghe, Samangi'
'Unruh, Daniel K.'
'Forbes, Tori Z.'
_publ_section_title
;
 Crystallization of Keggin-Type Polyaluminum Species by Supramolecular
 Interactions with Disulfonate Anions
;
_journal_issue                   4
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2044
_journal_paper_doi               10.1021/cg3000087
_journal_volume                  12
_journal_year                    2012
_chemical_formula_sum            'C80 H48 Al26 Na2 O167 S16'
_chemical_formula_weight         4941.6
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2011-10-11T12:29:53-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                91.285(5)
_cell_angle_beta                 97.785(5)
_cell_angle_gamma                101.207(5)
_cell_formula_units_Z            1
_cell_length_a                   13.7487(15)
_cell_length_b                   14.0692(15)
_cell_length_c                   25.898(3)
_cell_measurement_reflns_used    1432
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      25.37
_cell_measurement_theta_min      1.48
_cell_volume                     4862.6(9)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo, Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CrystalMaker v2.5.0'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      190(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1145
_diffrn_reflns_av_unetI/netI     0.201
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            30873
_diffrn_reflns_theta_full        25.37
_diffrn_reflns_theta_max         25.37
_diffrn_reflns_theta_min         1.48
_exptl_absorpt_coefficient_mu    0.433
_exptl_absorpt_correction_T_max  0.9850
_exptl_absorpt_correction_T_min  0.9050
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.688
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocky
_exptl_crystal_F_000             2480
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.758
_refine_diff_density_min         -1.18
_refine_diff_density_rms         0.225
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1330
_refine_ls_number_reflns         17486
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.2258
_refine_ls_R_factor_gt           0.0917
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1466P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2131
_refine_ls_wR_factor_ref         0.2996
_reflns_number_gt                11348
_reflns_number_total             17486
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg3000087_si_001.cif
_cod_data_source_block           original
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               4505969
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Al1 Al 1.4775(2) 1.1140(2) 0.14901(10) 0.0261(7) Uani 1 1 d .
Al2 Al 1.5054(2) 0.8072(2) 0.32346(11) 0.0259(7) Uani 1 1 d .
Al3 Al 1.5187(2) 0.9875(2) 0.38309(11) 0.0272(7) Uani 1 1 d .
Al4 Al 1.5594(2) 0.8116(2) 0.21722(11) 0.0263(7) Uani 1 1 d .
Al5 Al 1.3481(2) 0.7691(2) 0.23194(11) 0.0267(7) Uani 1 1 d .
Al6 Al 1.6427(2) 1.1769(2) 0.23329(11) 0.0266(7) Uani 1 1 d .
Al7 Al 1.5839(2) 1.1743(2) 0.33707(11) 0.0269(7) Uani 1 1 d .
Al8 Al 1.2765(2) 1.1221(2) 0.21491(11) 0.0261(7) Uani 1 1 d .
Al9 Al 1.3722(2) 1.1058(2) 0.34444(11) 0.0267(7) Uani 1 1 d .
Al10 Al 1.6283(2) 0.9933(2) 0.17180(11) 0.0267(7) Uani 1 1 d .
Al11 Al 1.2624(2) 0.9433(2) 0.15553(11) 0.0268(7) Uani 1 1 d .
Al12 Al 1.4526(2) 0.9946(2) 0.25280(10) 0.0227(7) Uani 1 1 d .
Al13 Al 1.2082(2) 0.9393(2) 0.25896(11) 0.0253(7) Uani 1 1 d .
Na1 Na 1.0354(3) 1.0125(3) 0.16732(14) 0.0359(10) Uani 1 1 d .
O1 O 1.5347(4) 1.0576(4) 0.2106(2) 0.0235(15) Uani 1 1 d .
O2 O 1.2595(4) 0.8257(4) 0.2673(2) 0.0250(15) Uani 1 1 d .
O3 O 1.3082(4) 0.8287(4) 0.1694(2) 0.0220(15) Uani 1 1 d .
O4 O 1.4656(4) 0.8704(4) 0.2567(2) 0.0228(15) Uani 1 1 d .
O5 O 1.3901(4) 1.1747(5) 0.1831(2) 0.0239(15) Uani 1 1 d .
O6 O 1.2123(4) 1.0606(4) 0.1501(2) 0.0256(15) Uani 1 1 d .
O7 O 1.4784(4) 1.0540(5) 0.3168(2) 0.0229(15) Uani 1 1 d .
O8 O 1.1623(4) 1.0555(5) 0.2436(2) 0.0257(15) Uani 1 1 d .
O9 O 1.5626(4) 1.2320(5) 0.2737(2) 0.0258(15) Uani 1 1 d .
O10 O 1.3752(4) 1.0041(5) 0.1274(2) 0.0254(16) Uani 1 1 d .
O11 O 1.7181(4) 1.1058(5) 0.1990(2) 0.0253(15) Uani 1 1 d .
O12 O 1.3352(4) 1.1693(5) 0.2825(2) 0.0283(16) Uani 1 1 d .
O13 O 1.6811(4) 1.1401(5) 0.3009(2) 0.0259(16) Uani 1 1 d .
O14 O 1.1520(4) 0.8969(5) 0.1896(2) 0.0249(15) Uani 1 1 d .
O15 O 1.3238(4) 1.0010(4) 0.2265(2) 0.0235(15) Uani 1 1 d .
O16 O 1.5377(4) 0.8773(5) 0.1571(2) 0.0266(16) Uani 1 1 d .
O17 O 1.4775(4) 1.2134(5) 0.3640(2) 0.0277(16) Uani 1 1 d .
O18 O 1.5657(4) 1.0521(5) 0.1166(2) 0.0250(15) Uani 1 1 d .
O19 O 1.6140(4) 1.1020(5) 0.3945(2) 0.0268(16) Uani 1 1 d .
O20 O 1.5916(4) 0.7675(5) 0.2830(2) 0.0259(15) Uani 1 1 d .
O21 O 1.2701(4) 0.9965(5) 0.3238(2) 0.0257(16) Uani 1 1 d .
O22 O 1.5963(4) 0.9176(5) 0.3508(2) 0.0271(16) Uani 1 1 d .
O23 O 1.6655(4) 0.9187(5) 0.2271(2) 0.0278(16) Uani 1 1 d .
O24 O 1.3929(4) 0.7149(5) 0.2945(2) 0.0285(16) Uani 1 1 d .
O25 O 1.4341(4) 0.8674(5) 0.3662(2) 0.0284(16) Uani 1 1 d .
O26 O 1.2152(5) 1.2322(5) 0.2007(2) 0.0328(17) Uani 1 1 d .
O27 O 1.4425(4) 0.7196(5) 0.1971(2) 0.0271(16) Uani 1 1 d .
O28 O 1.1872(4) 0.8949(5) 0.0888(2) 0.0296(16) Uani 1 1 d .
O29 O 1.2833(5) 1.1614(5) 0.3827(2) 0.0332(17) Uani 1 1 d .
O30 O 1.4182(4) 1.0444(5) 0.4044(2) 0.0283(16) Uani 1 1 d .
O31 O 1.0909(4) 0.8813(5) 0.2883(2) 0.0323(17) Uani 1 1 d .
O32 O 1.6436(5) 0.7310(5) 0.1893(2) 0.0337(17) Uani 1 1 d .
O33 O 1.7217(5) 0.9629(5) 0.1279(2) 0.0365(18) Uani 1 1 d .
O34 O 1.5850(4) 1.2194(5) 0.1701(2) 0.0288(16) Uani 1 1 d .
O35 O 1.4422(5) 1.1790(5) 0.0848(2) 0.0321(17) Uani 1 1 d .
O36 O 1.5420(5) 0.7236(5) 0.3779(2) 0.0363(18) Uani 1 1 d .
O37 O 1.2463(4) 0.6530(5) 0.2101(2) 0.0294(16) Uani 1 1 d .
O38 O 1.6717(5) 1.2874(5) 0.3731(2) 0.0364(18) Uani 1 1 d .
O39 O 1.0335(5) 1.1795(6) 0.1413(3) 0.044(2) Uani 1 1 d .
O40 O 1.7507(5) 1.2886(5) 0.2418(2) 0.0355(17) Uani 1 1 d .
O41 O 1.5621(5) 0.9520(5) 0.4535(2) 0.0362(18) Uani 1 1 d .
S1 S 0.87799(19) 0.9411(2) 0.34057(9) 0.0305(6) Uani 1 1 d .
O43 O 0.9647(4) 0.9902(5) 0.3171(2) 0.0339(18) Uani 1 1 d .
O44 O 0.7907(4) 0.9851(5) 0.3256(2) 0.0384(19) Uani 1 1 d .
O45 O 0.8570(5) 0.8374(5) 0.3300(3) 0.045(2) Uani 1 1 d .
C1 C 0.9121(7) 0.9618(8) 0.4083(3) 0.031(3) Uani 1 1 d .
C3 C 1.0355(6) 1.0117(7) 0.4838(3) 0.025(2) Uani 1 1 d .
C2 C 1.0093(7) 0.9996(7) 0.4290(4) 0.030(2) Uani 1 1 d .
H2A H 1.0586 1.0176 0.4068 0.036 Uiso 1 1 calc R
C4 C 1.1389(7) 1.0512(7) 0.5068(4) 0.033(3) Uani 1 1 d .
H4A H 1.1899 1.0676 0.4853 0.040 Uiso 1 1 calc R
C5 C 0.8391(7) 0.9359(7) 0.4404(4) 0.032(3) Uani 1 1 d .
H5A H 0.7724 0.9086 0.4251 0.038 Uiso 1 1 calc R
S2 S 1.65356(19) 1.1970(2) -0.01327(9) 0.0335(7) Uani 1 1 d .
O46 O 1.6122(5) 1.1739(5) -0.0673(2) 0.0354(17) Uani 1 1 d .
O47 O 1.5829(5) 1.1686(5) 0.0230(3) 0.045(2) Uani 1 1 d .
O48 O 1.7434(5) 1.1546(5) -0.0001(3) 0.0406(19) Uani 1 1 d .
S3 S 1.83385(19) 1.8091(2) -0.02022(10) 0.0367(7) Uani 1 1 d .
O49 O 1.8402(5) 1.8368(5) 0.0345(3) 0.0417(19) Uani 1 1 d .
O50 O 1.9301(5) 1.8358(5) -0.0397(3) 0.0381(18) Uani 1 1 d .
O51 O 1.7563(5) 1.8477(5) -0.0530(3) 0.044(2) Uani 1 1 d .
C6 C 1.7111(7) 1.3785(8) -0.0474(4) 0.033(3) Uani 1 1 d .
H6A H 1.7028 1.3476 -0.0812 0.039 Uiso 1 1 calc R
C7 C 1.7816(7) 1.6279(8) 0.0148(4) 0.031(3) Uani 1 1 d .
H7A H 1.7901 1.6592 0.0485 0.038 Uiso 1 1 calc R
C8 C 1.7055(7) 1.3691(8) 0.0445(4) 0.031(3) Uani 1 1 d .
H8A H 1.6945 1.3316 0.0739 0.037 Uiso 1 1 calc R
C9 C 1.7343(7) 1.4664(8) 0.0506(4) 0.032(3) Uani 1 1 d .
H9A H 1.7426 1.4963 0.0846 0.039 Uiso 1 1 calc R
C10 C 1.7874(8) 1.6365(9) -0.0775(4) 0.041(3) Uani 1 1 d .
H10A H 1.7992 1.6752 -0.1065 0.049 Uiso 1 1 calc R
C11 C 1.7429(7) 1.4800(8) -0.0414(4) 0.029(2) Uani 1 1 d .
C12 C 1.6918(7) 1.3232(8) -0.0055(4) 0.032(3) Uani 1 1 d .
C13 C 1.7968(7) 1.6806(8) -0.0270(4) 0.031(3) Uani 1 1 d .
C14 C 1.7613(7) 1.5378(9) -0.0844(4) 0.038(3) Uani 1 1 d .
H14A H 1.7556 1.5078 -0.1182 0.045 Uiso 1 1 calc R
C15 C 1.7525(6) 1.5249(8) 0.0086(3) 0.028(3) Uani 1 1 d .
S4 S 0.9837(2) 0.6249(2) 0.14859(11) 0.0401(7) Uani 1 1 d .
O52 O 0.9738(6) 0.5393(6) 0.1802(3) 0.057(2) Uani 1 1 d .
O53 O 1.0744(5) 0.6947(5) 0.1688(3) 0.0400(18) Uani 1 1 d .
O54 O 0.8953(5) 0.6683(7) 0.1428(3) 0.060(2) Uani 1 1 d .
C16 C 1.0303(7) 0.6595(8) 0.0510(4) 0.040(3) Uani 1 1 d .
H16A H 1.0452 0.7258 0.0627 0.048 Uiso 1 1 calc R
C17 C 1.0376(8) 0.6348(9) 0.0004(4) 0.041(3) Uani 1 1 d .
H17A H 1.0578 0.6834 -0.0230 0.049 Uiso 1 1 calc R
C18 C 1.0214(7) 0.5075(10) -0.0706(4) 0.047(3) Uani 1 1 d .
H18A H 1.0412 0.5550 -0.0946 0.057 Uiso 1 1 calc R
C19 C 1.0009(7) 0.5878(9) 0.0856(4) 0.036(3) Uani 1 1 d .
C20 C 1.0146(7) 0.5362(7) -0.0162(4) 0.032(2) Uani 1 1 d .
S5 S 1.5095(2) 1.4800(2) 0.16384(10) 0.0366(7) Uani 1 1 d .
O55 O 1.4900(5) 1.3758(5) 0.1697(3) 0.0427(19) Uani 1 1 d .
O56 O 1.4327(5) 1.5256(5) 0.1831(3) 0.045(2) Uani 1 1 d .
O57 O 1.6101(5) 1.5289(6) 0.1873(3) 0.048(2) Uani 1 1 d .
C21 C 1.4816(7) 1.4272(9) 0.0602(4) 0.041(3) Uani 1 1 d .
H21A H 1.4624 1.3619 0.0692 0.049 Uiso 1 1 calc R
C22 C 1.4846(7) 1.4508(8) 0.0048(4) 0.038(3) Uani 1 1 d .
C23 C 1.5357(9) 1.6001(10) 0.0820(5) 0.055(3) Uani 1 1 d .
H23A H 1.5546 1.6507 0.1084 0.067 Uiso 1 1 calc R
C24 C 1.4632(9) 1.3772(9) -0.0324(5) 0.052(3) Uani 1 1 d .
H24A H 1.4479 1.3115 -0.0232 0.062 Uiso 1 1 calc R
C25 C 1.5062(8) 1.4992(10) 0.0974(4) 0.043(3) Uani 1 1 d .
S6 S 2.3110(2) 1.3880(2) 0.45425(13) 0.0470(8) Uani 1 1 d .
O58 O 1.6949(6) 1.0743(7) 0.5250(3) 0.065(3) Uani 1 1 d .
O59A O 1.6994(16) 1.2556(15) 0.5433(8) 0.040(6) Uani 0.50 1 d P
O59B O 1.696(5) 1.238(4) 0.524(2) 0.050(17) Uiso 0.25 1 d P
O59C O 1.6641(18) 1.2070(19) 0.4978(10) 0.020(6) Uiso 0.25 1 d P
O60A O 1.7491(14) 1.1986(15) 0.5925(8) 0.068(6) Uiso 0.50 1 d P
O60B O 1.7720(9) 1.1557(10) 0.6059(4) 0.017(3) Uiso 0.50 1 d P
S7 S 1.7434(2) 1.1685(2) 0.54557(13) 0.0460(8) Uani 1 1 d .
O61 O 2.3699(5) 1.3124(5) 0.4517(3) 0.0404(19) Uani 1 1 d .
O62 O 2.2742(6) 1.4121(7) 0.4016(4) 0.077(3) Uani 1 1 d .
O63A O 2.3758(11) 1.4608(12) 0.4962(6) 0.044(4) Uiso 0.50 1 d P
O63B O 2.3514(12) 1.4820(13) 0.4745(6) 0.047(5) Uiso 0.50 1 d P
C26 C 1.8510(8) 1.1945(8) 0.4655(4) 0.040(3) Uani 1 1 d .
H26A H 1.7890 1.1704 0.4440 0.048 Uiso 1 1 calc R
C27 C 2.0357(7) 1.2616(8) 0.5301(4) 0.035(3) Uani 1 1 d .
C28 C 1.8564(8) 1.1990(8) 0.5200(4) 0.041(3) Uani 1 1 d .
C29 C 2.2101(8) 1.3356(8) 0.5379(4) 0.043(3) Uani 1 1 d .
H29A H 2.2723 1.3600 0.5591 0.051 Uiso 1 1 calc R
C30 C 2.0291(7) 1.2601(8) 0.4753(4) 0.034(3) Uani 1 1 d .
C31 C 1.9461(8) 1.2300(8) 0.5517(4) 0.039(3) Uani 1 1 d .
H31A H 1.9482 1.2303 0.5886 0.047 Uiso 1 1 calc R
C32 C 2.1148(7) 1.3007(8) 0.4522(4) 0.039(3) Uani 1 1 d .
H32A H 2.1108 1.3022 0.4153 0.047 Uiso 1 1 calc R
C33 C 1.9375(8) 1.2258(8) 0.4435(4) 0.045(3) Uani 1 1 d .
H33A H 1.9346 1.2238 0.4066 0.054 Uiso 1 1 calc R
C34 C 2.1288(8) 1.2991(9) 0.5603(4) 0.044(3) Uani 1 1 d .
H34A H 2.1344 1.2987 0.5973 0.053 Uiso 1 1 calc R
C35 C 2.2034(8) 1.3378(8) 0.4836(4) 0.041(3) Uani 1 1 d .
S8 S 0.9091(2) 0.4734(2) 0.33611(10) 0.0385(7) Uani 1 1 d .
O64 O 0.8803(5) 0.5647(6) 0.3224(3) 0.047(2) Uani 1 1 d .
O65 O 0.9862(5) 0.4509(6) 0.3069(3) 0.046(2) Uani 1 1 d .
O66 O 0.8229(6) 0.3927(6) 0.3324(3) 0.063(3) Uani 1 1 d .
C36 C 0.8909(7) 0.4516(8) 0.5350(4) 0.035(3) Uani 1 1 d .
H36A H 0.8219 0.4225 0.5272 0.042 Uiso 1 1 calc R
C37 C 0.9473(7) 0.4785(7) 0.4943(4) 0.032(2) Uani 1 1 d .
C38 C 1.0652(7) 0.5330(8) 0.4148(4) 0.038(3) Uani 1 1 d .
H38A H 1.1034 0.5518 0.3874 0.045 Uiso 1 1 calc R
C40 C 0.9624(8) 0.4888(7) 0.4026(4) 0.033(3) Uani 1 1 d .
C39 C 0.9053(7) 0.4615(8) 0.4405(4) 0.035(3) Uani 1 1 d .
H39A H 0.8369 0.4310 0.4313 0.042 Uiso 1 1 calc R
O71 O 0.5088(5) 0.7653(5) 0.4756(2) 0.0390(18) Uani 1 1 d .
O72 O 1.0215(5) 0.9717(5) 0.0708(2) 0.0407(19) Uani 1 1 d .
O73 O 0.2975(5) 0.6115(6) 0.3768(3) 0.050(2) Uani 1 1 d .
O74 O 0.8860(5) 0.8850(5) 0.1515(3) 0.0434(19) Uani 1 1 d .
O75 O 0.9178(5) 1.0886(6) 0.2255(3) 0.046(2) Uani 1 1 d .
O76 O 0.6822(6) 0.5892(6) 0.2927(3) 0.057(2) Uani 1 1 d .
O77 O 0.8368(5) 0.7650(6) 0.2292(3) 0.048(2) Uani 1 1 d .
O78 O 0.7755(6) 0.4336(6) 0.1803(3) 0.065(3) Uani 1 1 d .
O79 O 0.5410(6) 0.5345(6) 0.3555(3) 0.063(2) Uani 1 1 d .
O80 O 0.3817(6) 0.3759(6) 0.3231(3) 0.065(2) Uani 1 1 d .
O81 O 0.0176(7) 0.2791(6) 0.2613(3) 0.067(2) Uani 1 1 d .
O82 O 0.0253(7) 0.6939(6) 0.2841(3) 0.076(3) Uani 1 1 d .
O83 O 1.1055(5) 1.1669(5) 0.3287(3) 0.045(2) Uani 1 1 d .
O84 O 1.2870(7) 1.4148(6) 0.2281(3) 0.068(3) Uani 1 1 d .
O85 O 1.1770(6) 0.5414(8) 0.2851(3) 0.086(3) Uani 1 1 d .
O86 O 1.0862(11) 0.4008(11) 0.1914(5) 0.049(4) Uani 0.50 1 d P
O87 O 1.8321(6) 1.2107(7) 0.1197(4) 0.078(3) Uani 1 1 d .
O88 O 0.5910(7) 0.4047(6) 0.4301(3) 0.072(3) Uani 1 1 d .
O89A O 1.6885(16) 0.9559(18) 0.0237(9) 0.064(7) Uani 0.50 1 d P
O89B O 1.6369(16) 0.926(2) 0.0302(8) 0.089(10) Uani 0.50 1 d P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 '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'
Na Na 0.0362 0.0249 '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
O34 Al1 O10 176.8(3) . .
O34 Al1 O18 89.0(3) . .
O10 Al1 O18 88.0(3) . .
O34 Al1 O5 90.9(3) . .
O10 Al1 O5 92.1(3) . .
O18 Al1 O5 178.6(3) . .
O34 Al1 O1 83.1(3) . .
O10 Al1 O1 95.4(3) . .
O18 Al1 O1 82.6(3) . .
O5 Al1 O1 96.0(3) . .
O34 Al1 O35 89.7(3) . .
O10 Al1 O35 91.5(3) . .
O18 Al1 O35 91.3(3) . .
O5 Al1 O35 90.1(3) . .
O1 Al1 O35 170.6(3) . .
O34 Al1 Al6 39.3(2) . .
O10 Al1 Al6 139.3(2) . .
O18 Al1 Al6 87.0(2) . .
O5 Al1 Al6 92.0(2) . .
O1 Al1 Al6 43.9(2) . .
O35 Al1 Al6 128.9(2) . .
O34 Al1 Al10 84.9(2) . .
O10 Al1 Al10 92.0(2) . .
O18 Al1 Al10 38.19(19) . .
O5 Al1 Al10 140.4(2) . .
O1 Al1 Al10 44.41(18) . .
O35 Al1 Al10 129.1(2) . .
Al6 Al1 Al10 60.84(10) . .
O20 Al2 O22 94.1(3) . .
O20 Al2 O25 170.2(3) . .
O22 Al2 O25 76.3(3) . .
O20 Al2 O24 95.5(3) . .
O22 Al2 O24 166.8(3) . .
O25 Al2 O24 93.7(3) . .
O20 Al2 O36 91.0(3) . .
O22 Al2 O36 96.2(3) . .
O25 Al2 O36 91.9(3) . .
O24 Al2 O36 92.6(3) . .
O20 Al2 O4 80.7(3) . .
O22 Al2 O4 92.8(3) . .
O25 Al2 O4 97.6(3) . .
O24 Al2 O4 79.9(3) . .
O36 Al2 O4 168.2(3) . .
O20 Al2 Al3 131.4(2) . .
O22 Al2 Al3 38.3(2) . .
O25 Al2 Al3 38.8(2) . .
O24 Al2 Al3 130.1(2) . .
O36 Al2 Al3 101.3(2) . .
O4 Al2 Al3 90.5(2) . .
O20 Al2 Al4 37.3(2) . .
O22 Al2 Al4 97.1(2) . .
O25 Al2 Al4 140.8(2) . .
O24 Al2 Al4 85.2(2) . .
O36 Al2 Al4 127.3(2) . .
O4 Al2 Al4 43.55(17) . .
Al3 Al2 Al4 119.88(13) . .
O20 Al2 Al5 88.5(2) . .
O22 Al2 Al5 133.1(2) . .
O25 Al2 Al5 96.7(2) . .
O24 Al2 Al5 38.5(2) . .
O36 Al2 Al5 130.6(3) . .
O4 Al2 Al5 41.39(19) . .
Al3 Al2 Al5 115.38(13) . .
Al4 Al2 Al5 59.62(9) . .
O22 Al3 O19 96.3(3) . .
O22 Al3 O25 76.5(3) . .
O19 Al3 O25 172.6(3) . .
O22 Al3 O30 167.4(3) . .
O19 Al3 O30 93.3(3) . .
O25 Al3 O30 93.7(3) . .
O22 Al3 O41 95.5(3) . .
O19 Al3 O41 89.3(3) . .
O25 Al3 O41 92.8(3) . .
O30 Al3 O41 92.8(3) . .
O22 Al3 O7 93.2(3) . .
O19 Al3 O7 81.0(3) . .
O25 Al3 O7 97.8(3) . .
O30 Al3 O7 80.2(3) . .
O41 Al3 O7 167.6(3) . .
O22 Al3 Al2 38.4(2) . .
O19 Al3 Al2 133.7(2) . .
O25 Al3 Al2 38.91(19) . .
O30 Al3 Al2 130.3(2) . .
O41 Al3 Al2 101.5(2) . .
O7 Al3 Al2 90.8(2) . .
O22 Al3 Al7 97.5(2) . .
O19 Al3 Al7 38.0(2) . .
O25 Al3 Al7 140.6(2) . .
O30 Al3 Al7 85.1(2) . .
O41 Al3 Al7 126.6(2) . .
O7 Al3 Al7 43.06(19) . .
Al2 Al3 Al7 120.05(12) . .
O22 Al3 Al9 133.6(2) . .
O19 Al3 Al9 87.5(2) . .
O25 Al3 Al9 96.4(2) . .
O30 Al3 Al9 38.6(2) . .
O41 Al3 Al9 130.8(2) . .
O7 Al3 Al9 41.64(17) . .
Al2 Al3 Al9 115.58(12) . .
Al7 Al3 Al9 59.44(10) . .
O16 Al4 O20 169.8(3) . .
O16 Al4 O27 91.4(3) . .
O20 Al4 O27 97.2(3) . .
O16 Al4 O23 77.5(3) . .
O20 Al4 O23 93.5(3) . .
O27 Al4 O23 168.4(3) . .
O16 Al4 O32 95.6(3) . .
O20 Al4 O32 89.5(3) . .
O27 Al4 O32 93.0(3) . .
O23 Al4 O32 91.4(3) . .
O16 Al4 O4 95.9(3) . .
O20 Al4 O4 80.1(3) . .
O27 Al4 O4 81.2(3) . .
O23 Al4 O4 96.5(3) . .
O32 Al4 O4 167.2(3) . .
O16 Al4 Al10 38.7(2) . .
O20 Al4 Al10 131.5(2) . .
O27 Al4 Al10 129.0(2) . .
O23 Al4 Al10 39.5(2) . .
O32 Al4 Al10 100.5(2) . .
O4 Al4 Al10 91.9(2) . .
O16 Al4 Al5 94.4(2) . .
O20 Al4 Al5 88.8(2) . .
O27 Al4 Al5 39.42(19) . .
O23 Al4 Al5 137.0(2) . .
O32 Al4 Al5 131.5(2) . .
O4 Al4 Al5 41.79(18) . .
Al10 Al4 Al5 116.20(13) . .
O16 Al4 Al2 138.8(2) . .
O20 Al4 Al2 36.95(19) . .
O27 Al4 Al2 87.3(2) . .
O23 Al4 Al2 98.8(2) . .
O32 Al4 Al2 125.6(2) . .
O4 Al4 Al2 43.25(18) . .
Al10 Al4 Al2 120.83(13) . .
Al5 Al4 Al2 60.23(9) . .
O24 Al5 O2 89.5(3) . .
O24 Al5 O27 90.9(3) . .
O2 Al5 O27 176.6(3) . .
O24 Al5 O3 177.3(3) . .
O2 Al5 O3 90.8(3) . .
O27 Al5 O3 88.6(3) . .
O24 Al5 O37 92.2(3) . .
O2 Al5 O37 92.5(3) . .
O27 Al5 O37 90.9(3) . .
O3 Al5 O37 90.4(3) . .
O24 Al5 O4 81.2(3) . .
O2 Al5 O4 94.5(3) . .
O27 Al5 O4 82.2(3) . .
O3 Al5 O4 96.1(3) . .
O37 Al5 O4 170.3(3) . .
O24 Al5 Al4 85.4(2) . .
O2 Al5 Al4 138.2(2) . .
O27 Al5 Al4 38.4(2) . .
O3 Al5 Al4 92.5(2) . .
O37 Al5 Al4 129.1(2) . .
O4 Al5 Al4 43.76(18) . .
O24 Al5 Al2 38.1(2) . .
O2 Al5 Al2 91.8(2) . .
O27 Al5 Al2 86.5(2) . .
O3 Al5 Al2 139.2(2) . .
O37 Al5 Al2 130.1(2) . .
O4 Al5 Al2 43.03(18) . .
Al4 Al5 Al2 60.14(9) . .
O11 Al6 O13 97.1(3) . .
O11 Al6 O9 171.4(3) . .
O13 Al6 O9 76.4(3) . .
O11 Al6 O34 92.2(3) . .
O13 Al6 O34 170.1(3) . .
O9 Al6 O34 94.0(3) . .
O11 Al6 O40 91.2(3) . .
O13 Al6 O40 91.3(3) . .
O9 Al6 O40 94.6(3) . .
O34 Al6 O40 91.9(3) . .
O11 Al6 O1 81.4(3) . .
O13 Al6 O1 97.0(3) . .
O9 Al6 O1 93.7(3) . .
O34 Al6 O1 80.9(3) . .
O40 Al6 O1 169.4(3) . .
O11 Al6 Al7 133.8(2) . .
O13 Al6 Al7 38.73(19) . .
O9 Al6 Al7 38.7(2) . .
O34 Al6 Al7 131.3(2) . .
O40 Al6 Al7 100.5(2) . .
O1 Al6 Al7 90.11(19) . .
O11 Al6 Al1 88.2(2) . .
O13 Al6 Al1 137.0(2) . .
O9 Al6 Al1 92.7(2) . .
O34 Al6 Al1 39.5(2) . .
O40 Al6 Al1 131.3(2) . .
O1 Al6 Al1 41.51(18) . .
Al7 Al6 Al1 114.45(12) . .
O11 Al6 Al10 37.4(2) . .
O13 Al6 Al10 101.1(2) . .
O9 Al6 Al10 137.5(2) . .
O34 Al6 Al10 84.3(2) . .
O40 Al6 Al10 127.9(2) . .
O1 Al6 Al10 44.00(18) . .
Al7 Al6 Al10 120.55(13) . .
Al1 Al6 Al10 59.92(10) . .
O9 Al7 O13 77.1(3) . .
O9 Al7 O19 170.6(3) . .
O13 Al7 O19 94.5(3) . .
O9 Al7 O17 94.9(3) . .
O13 Al7 O17 171.7(3) . .
O19 Al7 O17 93.4(3) . .
O9 Al7 O38 95.5(3) . .
O13 Al7 O38 94.8(3) . .
O19 Al7 O38 89.2(3) . .
O17 Al7 O38 88.1(3) . .
O9 Al7 O7 95.4(3) . .
O13 Al7 O7 97.0(3) . .
O19 Al7 O7 81.5(3) . .
O17 Al7 O7 81.4(3) . .
O38 Al7 O7 165.4(3) . .
O9 Al7 Al6 39.1(2) . .
O13 Al7 Al6 39.0(2) . .
O19 Al7 Al6 131.8(2) . .
O17 Al7 Al6 132.7(2) . .
O38 Al7 Al6 103.3(2) . .
O7 Al7 Al6 91.19(19) . .
O9 Al7 Al9 95.5(2) . .
O13 Al7 Al9 138.2(2) . .
O19 Al7 Al9 88.2(2) . .
O17 Al7 Al9 39.3(2) . .
O38 Al7 Al9 127.0(2) . .
O7 Al7 Al9 42.13(18) . .
Al6 Al7 Al9 117.14(12) . .
O9 Al7 Al3 138.7(2) . .
O13 Al7 Al3 98.7(2) . .
O19 Al7 Al3 37.8(2) . .
O17 Al7 Al3 85.9(2) . .
O38 Al7 Al3 125.8(2) . .
O7 Al7 Al3 43.73(18) . .
Al6 Al7 Al3 119.58(13) . .
Al9 Al7 Al3 60.33(10) . .
O12 Al8 O6 173.4(3) . .
O12 Al8 O5 94.9(3) . .
O6 Al8 O5 89.6(3) . .
O12 Al8 O8 88.8(3) . .
O6 Al8 O8 86.3(3) . .
O5 Al8 O8 173.7(3) . .
O12 Al8 O26 93.9(3) . .
O6 Al8 O26 90.6(3) . .
O5 Al8 O26 93.1(3) . .
O8 Al8 O26 91.7(3) . .
O12 Al8 O15 90.4(3) . .
O6 Al8 O15 84.7(3) . .
O5 Al8 O15 91.5(3) . .
O8 Al8 O15 83.4(3) . .
O26 Al8 O15 173.5(3) . .
O12 Al8 Al13 87.5(2) . .
O6 Al8 Al13 86.0(2) . .
O5 Al8 Al13 134.3(2) . .
O8 Al8 Al13 40.7(2) . .
O26 Al8 Al13 132.4(2) . .
O15 Al8 Al13 42.77(18) . .
O12 Al8 Al11 134.2(2) . .
O6 Al8 Al11 41.0(2) . .
O5 Al8 Al11 88.1(2) . .
O8 Al8 Al11 85.6(2) . .
O26 Al8 Al11 131.6(2) . .
O15 Al8 Al11 43.87(19) . .
Al13 Al8 Al11 59.93(10) . .
O12 Al8 Na1 130.8(2) . .
O6 Al8 Na1 45.70(19) . .
O5 Al8 Na1 133.6(2) . .
O8 Al8 Na1 43.77(19) . .
O26 Al8 Na1 78.4(2) . .
O15 Al8 Na1 95.1(2) . .
Al13 Al8 Na1 65.66(10) . .
Al11 Al8 Na1 66.71(11) . .
O21 Al9 O30 90.8(3) . .
O21 Al9 O17 178.1(3) . .
O30 Al9 O17 89.0(3) . .
O21 Al9 O12 91.6(3) . .
O30 Al9 O12 175.9(3) . .
O17 Al9 O12 88.5(3) . .
O21 Al9 O29 90.4(3) . .
O30 Al9 O29 90.7(3) . .
O17 Al9 O29 91.5(3) . .
O12 Al9 O29 92.6(3) . .
O21 Al9 O7 95.8(3) . .
O30 Al9 O7 81.6(3) . .
O17 Al9 O7 82.3(3) . .
O12 Al9 O7 94.8(3) . .
O29 Al9 O7 170.1(3) . .
O21 Al9 Al7 139.2(2) . .
O30 Al9 Al7 85.3(2) . .
O17 Al9 Al7 38.90(19) . .
O12 Al9 Al7 90.7(2) . .
O29 Al9 Al7 130.2(2) . .
O7 Al9 Al7 43.40(19) . .
O21 Al9 Al3 93.2(2) . .
O30 Al9 Al3 38.02(19) . .
O17 Al9 Al3 85.5(2) . .
O12 Al9 Al3 138.4(2) . .
O29 Al9 Al3 128.6(2) . .
O7 Al9 Al3 43.56(19) . .
Al7 Al9 Al3 60.22(10) . .
O16 Al10 O18 92.3(3) . .
O16 Al10 O11 169.7(3) . .
O18 Al10 O11 95.5(3) . .
O16 Al10 O23 77.4(3) . .
O18 Al10 O23 168.4(3) . .
O11 Al10 O23 94.1(3) . .
O16 Al10 O33 95.4(3) . .
O18 Al10 O33 89.9(3) . .
O11 Al10 O33 91.2(3) . .
O23 Al10 O33 96.4(3) . .
O16 Al10 O1 94.4(3) . .
O18 Al10 O1 80.2(3) . .
O11 Al10 O1 80.5(3) . .
O23 Al10 O1 95.1(3) . .
O33 Al10 O1 166.2(3) . .
O16 Al10 Al4 38.7(2) . .
O18 Al10 Al4 129.4(2) . .
O11 Al10 Al4 131.8(2) . .
O23 Al10 Al4 39.5(2) . .
O33 Al10 Al4 103.6(2) . .
O1 Al10 Al4 90.1(2) . .
O16 Al10 Al1 94.5(2) . .
O18 Al10 Al1 39.01(19) . .
O11 Al10 Al1 87.5(2) . .
O23 Al10 Al1 135.4(2) . .
O33 Al10 Al1 128.2(2) . .
O1 Al10 Al1 41.17(18) . .
Al4 Al10 Al1 115.27(12) . .
O16 Al10 Al6 137.2(2) . .
O18 Al10 Al6 86.2(2) . .
O11 Al10 Al6 37.36(19) . .
O23 Al10 Al6 97.7(2) . .
O33 Al10 Al6 127.3(2) . .
O1 Al10 Al6 43.17(18) . .
Al4 Al10 Al6 119.04(12) . .
Al1 Al10 Al6 59.24(10) . .
O10 Al11 O3 95.4(3) . .
O10 Al11 O14 172.5(3) . .
O3 Al11 O14 89.1(3) . .
O10 Al11 O6 89.1(3) . .
O3 Al11 O6 173.0(3) . .
O14 Al11 O6 85.9(3) . .
O10 Al11 O28 94.2(3) . .
O3 Al11 O28 94.3(3) . .
O14 Al11 O28 91.4(3) . .
O6 Al11 O28 90.7(3) . .
O10 Al11 O15 90.7(3) . .
O3 Al11 O15 91.4(3) . .
O14 Al11 O15 83.2(3) . .
O6 Al11 O15 83.1(3) . .
O28 Al11 O15 172.1(3) . .
O10 Al11 Al13 133.6(2) . .
O3 Al11 Al13 87.2(2) . .
O14 Al11 Al13 40.4(2) . .
O6 Al11 Al13 85.8(2) . .
O28 Al11 Al13 131.8(2) . .
O15 Al11 Al13 42.92(18) . .
O10 Al11 Al8 87.3(2) . .
O3 Al11 Al8 134.0(2) . .
O14 Al11 Al8 85.2(2) . .
O6 Al11 Al8 40.6(2) . .
O28 Al11 Al8 131.3(2) . .
O15 Al11 Al8 42.7(2) . .
Al13 Al11 Al8 60.03(10) . .
O10 Al11 Na1 132.0(2) . .
O3 Al11 Na1 132.3(2) . .
O14 Al11 Na1 44.4(2) . .
O6 Al11 Na1 43.94(19) . .
O28 Al11 Na1 80.0(2) . .
O15 Al11 Na1 92.1(2) . .
Al13 Al11 Na1 64.66(10) . .
Al8 Al11 Na1 64.11(10) . .
O4 Al12 O7 110.3(3) . .
O4 Al12 O1 110.6(3) . .
O7 Al12 O1 110.4(3) . .
O4 Al12 O15 110.2(3) . .
O7 Al12 O15 107.0(3) . .
O1 Al12 O15 108.3(3) . .
O21 Al13 O2 94.9(3) . .
O21 Al13 O14 172.6(3) . .
O2 Al13 O14 90.1(3) . .
O21 Al13 O8 88.8(3) . .
O2 Al13 O8 173.7(3) . .
O14 Al13 O8 85.7(3) . .
O21 Al13 O31 91.1(3) . .
O2 Al13 O31 90.8(3) . .
O14 Al13 O31 94.4(3) . .
O8 Al13 O31 94.2(3) . .
O21 Al13 O15 90.6(3) . .
O2 Al13 O15 91.2(3) . .
O14 Al13 O15 83.8(3) . .
O8 Al13 O15 83.7(3) . .
O31 Al13 O15 177.3(3) . .
O21 Al13 Al11 134.5(2) . .
O2 Al13 Al11 87.7(2) . .
O14 Al13 Al11 40.01(18) . .
O8 Al13 Al11 86.1(2) . .
O31 Al13 Al11 134.3(2) . .
O15 Al13 Al11 43.95(19) . .
O21 Al13 Al8 87.6(2) . .
O2 Al13 Al8 133.7(2) . .
O14 Al13 Al8 84.9(2) . .
O8 Al13 Al8 41.22(19) . .
O31 Al13 Al8 135.4(2) . .
O15 Al13 Al8 42.6(2) . .
Al11 Al13 Al8 60.04(10) . .
O21 Al13 Na1 130.3(2) . .
O2 Al13 Na1 134.3(2) . .
O14 Al13 Na1 45.8(2) . .
O8 Al13 Na1 43.0(2) . .
O31 Al13 Na1 83.1(2) . .
O15 Al13 Na1 94.2(2) . .
Al11 Al13 Na1 66.40(10) . .
Al8 Al13 Na1 64.79(10) . .
O74 Na1 O8 131.2(3) . .
O74 Na1 O39 121.8(3) . .
O8 Na1 O39 96.5(3) . .
O74 Na1 O6 143.9(3) . .
O8 Na1 O6 63.8(2) . .
O39 Na1 O6 80.9(2) . .
O74 Na1 O14 94.2(3) . .
O8 Na1 O14 62.6(2) . .
O39 Na1 O14 142.1(3) . .
O6 Na1 O14 61.8(2) . .
O74 Na1 O72 77.5(2) . .
O8 Na1 O72 139.9(3) . .
O39 Na1 O72 85.2(3) . .
O6 Na1 O72 77.1(2) . .
O14 Na1 O72 92.0(2) . .
O74 Na1 O75 80.8(2) . .
O8 Na1 O75 84.4(2) . .
O39 Na1 O75 71.8(2) . .
O6 Na1 O75 135.1(3) . .
O14 Na1 O75 131.0(2) . .
O72 Na1 O75 132.9(3) . .
O74 Na1 Al8 158.1(2) . .
O8 Na1 Al8 33.02(15) . .
O39 Na1 Al8 79.97(19) . .
O6 Na1 Al8 32.84(15) . .
O14 Na1 Al8 65.45(17) . .
O72 Na1 Al8 109.7(2) . .
O75 Na1 Al8 106.0(2) . .
O74 Na1 Al13 108.9(2) . .
O8 Na1 Al13 32.11(16) . .
O39 Na1 Al13 126.8(2) . .
O6 Na1 Al13 65.94(16) . .
O14 Na1 Al13 32.50(15) . .
O72 Na1 Al13 122.9(2) . .
O75 Na1 Al13 103.50(19) . .
Al8 Na1 Al13 49.54(9) . .
O74 Na1 Al11 116.4(2) . .
O8 Na1 Al11 65.65(16) . .
O39 Na1 Al11 112.6(2) . .
O6 Na1 Al11 32.01(16) . .
O14 Na1 Al11 31.32(14) . .
O72 Na1 Al11 76.70(18) . .
O75 Na1 Al11 149.9(2) . .
Al8 Na1 Al11 49.17(9) . .
Al13 Na1 Al11 48.94(8) . .
Al12 O1 Al1 119.1(3) . .
Al12 O1 Al6 124.3(3) . .
Al1 O1 Al6 94.5(3) . .
Al12 O1 Al10 123.9(3) . .
Al1 O1 Al10 94.4(3) . .
Al6 O1 Al10 92.8(3) . .
Al13 O2 Al5 133.4(3) . .
Al11 O3 Al5 133.6(3) . .
Al12 O4 Al5 118.1(3) . .
Al12 O4 Al2 124.7(3) . .
Al5 O4 Al2 95.6(3) . .
Al12 O4 Al4 123.4(3) . .
Al5 O4 Al4 94.5(3) . .
Al2 O4 Al4 93.2(3) . .
Al8 O5 Al1 131.3(4) . .
Al8 O6 Al11 98.4(3) . .
Al8 O6 Na1 101.5(3) . .
Al11 O6 Na1 104.1(3) . .
Al12 O7 Al9 119.1(3) . .
Al12 O7 Al7 124.0(3) . .
Al9 O7 Al7 94.5(3) . .
Al12 O7 Al3 123.7(4) . .
Al9 O7 Al3 94.8(2) . .
Al7 O7 Al3 93.2(3) . .
Al13 O8 Al8 98.1(3) . .
Al13 O8 Na1 104.9(3) . .
Al8 O8 Na1 103.2(3) . .
Al7 O9 Al6 102.2(3) . .
Al11 O10 Al1 133.5(3) . .
Al6 O11 Al10 105.2(3) . .
Al8 O12 Al9 132.4(4) . .
Al7 O13 Al6 102.3(3) . .
Al11 O14 Al13 99.5(3) . .
Al11 O14 Na1 104.3(3) . .
Al13 O14 Na1 101.7(3) . .
Al12 O15 Al8 124.0(3) . .
Al12 O15 Al13 122.6(3) . .
Al8 O15 Al13 94.6(3) . .
Al12 O15 Al11 121.0(3) . .
Al8 O15 Al11 93.5(3) . .
Al13 O15 Al11 93.1(3) . .
Al4 O16 Al10 102.6(3) . .
Al7 O17 Al9 101.8(3) . .
Al10 O18 Al1 102.8(3) . .
Al3 O19 Al7 104.3(3) . .
Al2 O20 Al4 105.8(3) . .
Al13 O21 Al9 133.3(3) . .
Al3 O22 Al2 103.3(3) . .
Al4 O23 Al10 101.0(3) . .
Al2 O24 Al5 103.4(3) . .
Al3 O25 Al2 102.3(3) . .
Al4 O27 Al5 102.1(3) . .
Al3 O30 Al9 103.4(3) . .
Al6 O34 Al1 101.2(3) . .
O45 S1 O44 112.9(4) . .
O45 S1 O43 112.2(4) . .
O44 S1 O43 111.0(4) . .
O45 S1 C1 107.2(5) . .
O44 S1 C1 107.2(4) . .
O43 S1 C1 105.8(4) . .
C2 C1 C5 120.9(9) . .
C2 C1 S1 120.5(7) . .
C5 C1 S1 118.6(8) . .
C3 C3 C2 120.8(11) 2_776 .
C3 C3 C4 118.8(11) 2_776 .
C2 C3 C4 120.4(8) . .
C1 C2 C3 119.4(8) . .
C1 C2 H2A 120.3 . .
C3 C2 H2A 120.3 . .
C5 C4 C3 118.7(9) 2_776 .
C5 C4 H4A 120.7 2_776 .
C3 C4 H4A 120.7 . .
C4 C5 C1 121.4(9) 2_776 .
C4 C5 H5A 119.3 2_776 .
C1 C5 H5A 119.3 . .
O46 S2 O47 114.1(4) . .
O46 S2 O48 110.0(4) . .
O47 S2 O48 110.7(4) . .
O46 S2 C12 107.5(4) . .
O47 S2 C12 106.8(4) . .
O48 S2 C12 107.5(5) . .
O49 S3 O50 112.6(4) . .
O49 S3 O51 112.3(4) . .
O50 S3 O51 110.4(4) . .
O49 S3 C13 107.4(4) . .
O50 S3 C13 107.5(4) . .
O51 S3 C13 106.2(4) . .
C12 C6 C11 121.4(9) . .
C12 C6 H6A 119.3 . .
C11 C6 H6A 119.3 . .
C13 C7 C15 119.9(9) . .
C13 C7 H7A 120.1 . .
C15 C7 H7A 120.1 . .
C9 C8 C12 120.0(9) . .
C9 C8 H8A 120.0 . .
C12 C8 H8A 120.0 . .
C8 C9 C15 122.2(9) . .
C8 C9 H9A 118.9 . .
C15 C9 H9A 118.9 . .
C14 C10 C13 119.5(9) . .
C14 C10 H10A 120.2 . .
C13 C10 H10A 120.2 . .
C15 C11 C6 118.6(9) . .
C15 C11 C14 119.4(10) . .
C6 C11 C14 121.9(9) . .
C6 C12 C8 119.1(10) . .
C6 C12 S2 121.0(8) . .
C8 C12 S2 119.8(8) . .
C7 C13 C10 121.7(10) . .
C7 C13 S3 120.8(8) . .
C10 C13 S3 117.5(8) . .
C10 C14 C11 120.4(10) . .
C10 C14 H14A 119.8 . .
C11 C14 H14A 119.8 . .
C9 C15 C11 118.6(10) . .
C9 C15 C7 122.3(9) . .
C11 C15 C7 119.1(9) . .
O54 S4 O53 112.3(5) . .
O54 S4 O52 113.4(5) . .
O53 S4 O52 110.2(5) . .
O54 S4 C19 107.2(5) . .
O53 S4 C19 105.5(5) . .
O52 S4 C19 107.7(5) . .
C17 C16 C19 120.6(11) . .
C17 C16 H16A 119.7 . .
C19 C16 H16A 119.7 . .
C16 C17 C20 118.7(10) . .
C16 C17 H17A 120.6 . .
C20 C17 H17A 120.6 . .
C19 C18 C20 118.7(10) 2_765 .
C19 C18 H18A 120.6 2_765 .
C20 C18 H18A 120.6 . .
C18 C19 C16 121.9(10) 2_765 .
C18 C19 S4 119.7(9) 2_765 .
C16 C19 S4 118.3(9) . .
C20 C20 C17 122.6(12) 2_765 .
C20 C20 C18 117.4(12) 2_765 .
C17 C20 C18 119.9(9) . .
O55 S5 O57 113.5(5) . .
O55 S5 O56 111.8(4) . .
O57 S5 O56 111.0(5) . .
O55 S5 C25 107.5(5) . .
O57 S5 C25 104.6(5) . .
O56 S5 C25 108.0(5) . .
C25 C21 C22 119.4(11) . .
C25 C21 H21A 120.3 . .
C22 C21 H21A 120.3 . .
C24 C22 C22 124.7(14) . 2_885
C24 C22 C21 118.9(11) . .
C22 C22 C21 116.3(12) 2_885 .
C24 C23 C25 122.5(12) 2_885 .
C24 C23 H23A 118.8 2_885 .
C25 C23 H23A 118.8 . .
C23 C24 C22 118.0(12) 2_885 .
C23 C24 H24A 121.0 2_885 .
C22 C24 H24A 121.0 . .
C21 C25 C23 118.9(11) . .
C21 C25 S5 123.4(10) . .
C23 C25 S5 117.6(9) . .
O63B S6 O62 97.9(9) . .
O63B S6 O61 123.5(8) . .
O62 S6 O61 109.9(5) . .
O63B S6 O63A 27.8(8) . .
O62 S6 O63A 124.9(8) . .
O61 S6 O63A 102.8(7) . .
O63B S6 C35 110.4(7) . .
O62 S6 C35 106.6(5) . .
O61 S6 C35 107.2(5) . .
O63A S6 C35 104.2(7) . .
O59B O59A O59C 16(8) . .
O59B O59A S7 69(8) . .
O59C O59A S7 74.9(14) . .
O59B O59A O60A 116(8) . .
O59C O59A O60A 119.3(17) . .
S7 O59A O60A 47.3(9) . .
O59A O59B O59C 153(10) . .
O59A O59B S7 90(9) . .
O59C O59B S7 99(6) . .
O59B O59C O59A 10(4) . .
O59B O59C S7 52(5) . .
O59A O59C S7 56.1(12) . .
O60B O60A S7 97(2) . .
O60B O60A O59A 156(3) . .
S7 O60A O59A 58.3(11) . .
O60A O60B S7 52.5(17) . .
O60A S7 O59B 96(2) . .
O60A S7 O58 124.9(10) . .
O59B S7 O58 112(3) . .
O60A S7 O59A 74.4(13) . .
O59B S7 O59A 22(2) . .
O58 S7 O59A 126.0(10) . .
O60A S7 O60B 30.0(9) . .
O59B S7 O60B 126(2) . .
O58 S7 O60B 104.5(6) . .
O59A S7 O60B 104.4(10) . .
O60A S7 O59C 120.4(13) . .
O59B S7 O59C 29(2) . .
O58 S7 O59C 84.4(10) . .
O59A S7 O59C 49.0(14) . .
O60B S7 O59C 147.2(9) . .
O60A S7 C28 113.7(9) . .
O59B S7 C28 99(2) . .
O58 S7 C28 107.7(5) . .
O59A S7 C28 106.2(9) . .
O60B S7 C28 106.5(6) . .
O59C S7 C28 100.3(8) . .
O63B O63A S6 65(2) . .
O63A O63B S6 87(2) . .
C33 C26 C28 119.0(10) . .
C33 C26 H26A 120.5 . .
C28 C26 H26A 120.5 . .
C34 C27 C30 118.7(9) . .
C34 C27 C31 123.4(10) . .
C30 C27 C31 117.8(9) . .
C31 C28 C26 121.3(9) . .
C31 C28 S7 121.6(8) . .
C26 C28 S7 117.1(8) . .
C34 C29 C35 120.4(11) . .
C34 C29 H29A 119.8 . .
C35 C29 H29A 119.8 . .
C33 C30 C27 120.9(9) . .
C33 C30 C32 119.6(10) . .
C27 C30 C32 119.4(10) . .
C28 C31 C27 120.6(10) . .
C28 C31 H31A 119.7 . .
C27 C31 H31A 119.7 . .
C35 C32 C30 119.4(10) . .
C35 C32 H32A 120.3 . .
C30 C32 H32A 120.3 . .
C26 C33 C30 120.4(10) . .
C26 C33 H33A 119.8 . .
C30 C33 H33A 119.8 . .
C29 C34 C27 121.3(10) . .
C29 C34 H34A 119.4 . .
C27 C34 H34A 119.4 . .
C32 C35 C29 120.7(10) . .
C32 C35 S6 119.2(8) . .
C29 C35 S6 120.1(9) . .
O64 S8 O65 112.7(4) . .
O64 S8 O66 112.5(5) . .
O65 S8 O66 111.7(5) . .
O64 S8 C40 106.0(5) . .
O65 S8 C40 106.9(5) . .
O66 S8 C40 106.5(4) . .
C38 C36 C37 120.1(9) 2_766 .
C38 C36 H36A 119.9 2_766 .
C37 C36 H36A 119.9 . .
C36 C37 C39 122.4(9) . .
C36 C37 C37 120.4(11) . 2_766
C39 C37 C37 117.2(11) . 2_766
C36 C38 C40 120.5(9) 2_766 .
C36 C38 H38A 119.8 2_766 .
C40 C38 H38A 119.8 . .
C39 C40 C38 121.4(9) . .
C39 C40 S8 120.5(8) . .
C38 C40 S8 118.0(7) . .
C40 C39 C37 120.4(9) . .
C40 C39 H39A 119.8 . .
C37 C39 H39A 119.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Al1 O34 1.891(7) .
Al1 O10 1.893(7) .
Al1 O18 1.895(6) .
Al1 O5 1.898(6) .
Al1 O1 1.938(6) .
Al1 O35 1.964(7) .
Al1 Al6 2.915(4) .
Al1 Al10 2.936(4) .
Al2 O20 1.839(6) .
Al2 O22 1.852(7) .
Al2 O25 1.866(7) .
Al2 O24 1.871(7) .
Al2 O36 1.934(7) .
Al2 O4 2.020(6) .
Al2 Al3 2.902(4) .
Al2 Al4 2.944(4) .
Al2 Al5 2.947(4) .
Al3 O22 1.849(7) .
Al3 O19 1.858(7) .
Al3 O25 1.861(7) .
Al3 O30 1.863(6) .
Al3 O41 1.948(7) .
Al3 O7 2.035(7) .
Al3 Al7 2.939(4) .
Al3 Al9 2.943(4) .
Al4 O16 1.846(7) .
Al4 O20 1.853(7) .
Al4 O27 1.862(7) .
Al4 O23 1.867(7) .
Al4 O32 1.962(7) .
Al4 O4 2.032(6) .
Al4 Al10 2.883(4) .
Al4 Al5 2.929(4) .
Al5 O24 1.885(7) .
Al5 O2 1.899(6) .
Al5 O27 1.902(6) .
Al5 O3 1.905(6) .
Al5 O37 1.950(7) .
Al5 O4 1.958(7) .
Al6 O11 1.863(6) .
Al6 O13 1.872(6) .
Al6 O9 1.877(6) .
Al6 O34 1.881(7) .
Al6 O40 1.926(7) .
Al6 O1 2.029(7) .
Al6 Al7 2.909(4) .
Al6 Al10 2.963(4) .
Al7 O9 1.860(6) .
Al7 O13 1.863(6) .
Al7 O19 1.866(7) .
Al7 O17 1.871(6) .
Al7 O38 1.935(7) .
Al7 O7 2.010(7) .
Al7 Al9 2.916(4) .
Al8 O12 1.875(7) .
Al8 O6 1.893(7) .
Al8 O5 1.896(6) .
Al8 O8 1.915(6) .
Al8 O26 1.922(7) .
Al8 O15 1.953(7) .
Al8 Al13 2.877(4) .
Al8 Al11 2.878(4) .
Al8 Na1 3.422(5) .
Al9 O21 1.881(7) .
Al9 O30 1.887(7) .
Al9 O17 1.888(7) .
Al9 O12 1.910(7) .
Al9 O29 1.938(6) .
Al9 O7 1.962(6) .
Al10 O16 1.848(7) .
Al10 O18 1.861(7) .
Al10 O11 1.866(7) .
Al10 O23 1.869(7) .
Al10 O33 1.926(7) .
Al10 O1 2.061(6) .
Al11 O10 1.867(6) .
Al11 O3 1.868(7) .
Al11 O14 1.874(6) .
Al11 O6 1.909(7) .
Al11 O28 1.927(7) .
Al11 O15 1.998(6) .
Al11 Al13 2.874(4) .
Al11 Na1 3.493(5) .
Al12 O4 1.795(7) .
Al12 O7 1.799(6) .
Al12 O1 1.800(6) .
Al12 O15 1.830(6) .
Al13 O21 1.866(6) .
Al13 O2 1.874(7) .
Al13 O14 1.891(7) .
Al13 O8 1.895(7) .
Al13 O31 1.922(6) .
Al13 O15 1.960(6) .
Al13 Na1 3.446(5) .
Na1 O74 2.431(8) .
Na1 O8 2.431(7) .
Na1 O39 2.463(9) .
Na1 O6 2.499(7) .
Na1 O14 2.521(7) .
Na1 O72 2.526(7) .
Na1 O75 2.700(8) .
S1 O45 1.444(8) .
S1 O44 1.465(7) .
S1 O43 1.471(6) .
S1 C1 1.757(9) .
C1 C2 1.369(13) .
C1 C5 1.387(13) .
C3 C3 1.371(16) 2_776
C3 C2 1.414(13) .
C3 C4 1.460(13) .
C2 H2A 0.9500 .
C4 C5 1.361(13) 2_776
C4 H4A 0.9500 .
C5 C4 1.361(13) 2_776
C5 H5A 0.9500 .
S2 O46 1.442(7) .
S2 O47 1.448(7) .
S2 O48 1.476(7) .
S2 C12 1.750(11) .
S3 O49 1.449(7) .
S3 O50 1.463(7) .
S3 O51 1.467(7) .
S3 C13 1.778(11) .
C6 C12 1.376(13) .
C6 C11 1.407(14) .
C6 H6A 0.9500 .
C7 C13 1.343(13) .
C7 C15 1.426(14) .
C7 H7A 0.9500 .
C8 C9 1.349(14) .
C8 C12 1.406(13) .
C8 H8A 0.9500 .
C9 C15 1.399(13) .
C9 H9A 0.9500 .
C10 C14 1.366(15) .
C10 C13 1.416(14) .
C10 H10A 0.9500 .
C11 C15 1.407(13) .
C11 C14 1.414(13) .
C14 H14A 0.9500 .
S4 O54 1.455(8) .
S4 O53 1.456(7) .
S4 O52 1.466(8) .
S4 C19 1.763(11) .
C16 C17 1.370(14) .
C16 C19 1.400(15) .
C16 H16A 0.9500 .
C17 C20 1.405(14) .
C17 H17A 0.9500 .
C18 C19 1.351(15) 2_765
C18 C20 1.478(15) .
C18 H18A 0.9500 .
C19 C18 1.351(15) 2_765
C20 C20 1.369(19) 2_765
S5 O55 1.452(8) .
S5 O57 1.462(8) .
S5 O56 1.473(7) .
S5 C25 1.744(11) .
C21 C25 1.343(15) .
C21 C22 1.484(15) .
C21 H21A 0.9500 .
C22 C24 1.358(15) .
C22 C22 1.40(2) 2_885
C23 C24 1.332(15) 2_885
C23 C25 1.478(17) .
C23 H23A 0.9500 .
C24 C23 1.332(15) 2_885
C24 H24A 0.9500 .
S6 O63B 1.393(17) .
S6 O62 1.460(9) .
S6 O61 1.461(7) .
S6 O63A 1.536(16) .
S6 C35 1.785(11) .
O58 S7 1.420(8) .
O59A O59B 0.54(6) .
O59A O59C 1.33(4) .
O59A S7 1.466(19) .
O59A O60A 1.66(3) .
O59B O59C 0.83(5) .
O59B S7 1.37(6) .
O59C S7 1.71(3) .
O60A O60B 0.80(2) .
O60A S7 1.266(19) .
O60B S7 1.582(12) .
S7 C28 1.753(10) .
O63A O63B 0.717(19) .
C26 C33 1.388(14) .
C26 C28 1.402(14) .
C26 H26A 0.9500 .
C27 C34 1.406(14) .
C27 C30 1.409(14) .
C27 C31 1.420(13) .
C28 C31 1.374(15) .
C29 C34 1.348(14) .
C29 C35 1.399(14) .
C29 H29A 0.9500 .
C30 C33 1.400(14) .
C30 C32 1.421(13) .
C31 H31A 0.9500 .
C32 C35 1.373(14) .
C32 H32A 0.9500 .
C33 H33A 0.9500 .
C34 H34A 0.9500 .
S8 O64 1.453(8) .
S8 O65 1.461(7) .
S8 O66 1.465(8) .
S8 C40 1.769(10) .
C36 C38 1.351(13) 2_766
C36 C37 1.408(13) .
C36 H36A 0.9500 .
C37 C39 1.428(13) .
C37 C37 1.446(19) 2_766
C38 C36 1.351(13) 2_766
C38 C40 1.418(14) .
C38 H38A 0.9500 .
C40 C39 1.356(13) .
C39 H39A 0.9500 .
O89A O89B 0.79(3) .
