#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:46:15 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179595 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/59/4505970.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_4505970
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            'C60 H36 Al26 O114 S12'
_chemical_formula_weight         3667.09
_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             2011-10-10T16:34:33-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                111.216(5)
_cell_angle_beta                 112.494(5)
_cell_angle_gamma                93.962(5)
_cell_formula_units_Z            1
_cell_length_a                   15.6751(17)
_cell_length_b                   17.9295(19)
_cell_length_c                   19.711(2)
_cell_measurement_reflns_used    823
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      22.50
_cell_measurement_theta_min      2.58
_cell_volume                     4630.7(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 0.983
_diffrn_measured_fraction_theta_max 0.983
_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  0.0978
_diffrn_reflns_av_unetI/netI     0.2122
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            23453
_diffrn_reflns_theta_full        25.43
_diffrn_reflns_theta_max         25.43
_diffrn_reflns_theta_min         2.58
_exptl_absorpt_coefficient_mu    0.362
_exptl_absorpt_correction_T_max  0.9892
_exptl_absorpt_correction_T_min  0.9613
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocky
_exptl_crystal_F_000             1838
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.759
_refine_diff_density_min         -0.570
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.958
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     667
_refine_ls_number_reflns         17097
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.959
_refine_ls_R_factor_all          0.2340
_refine_ls_R_factor_gt           0.1027
_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)+(0.1333P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2619
_refine_ls_wR_factor_ref         0.2930
_reflns_number_gt                12487
_reflns_number_total             17097
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg3000087_si_002.cif
_cod_data_source_block           finalal26
_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_original_cell_volume        4630.7(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4505970
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 0.4623(2) 0.09074(19) -0.38616(16) 0.0377(9) Uani 1 1 d .
Al2 Al 0.6433(2) 0.47571(19) -0.23008(17) 0.0407(9) Uani 1 1 d .
Al3 Al 0.4384(2) 0.2252(2) -0.25822(17) 0.0422(9) Uani 1 1 d .
Al4 Al 0.3243(2) 0.1869(2) -0.42911(17) 0.0412(9) Uani 1 1 d .
Al5 Al 0.3693(2) 0.2902(2) -0.50126(17) 0.0414(9) Uani 1 1 d .
Al6 Al 0.7026(2) 0.15257(19) -0.32049(17) 0.0383(9) Uani 1 1 d .
Al7 Al 0.5892(2) 0.11531(19) -0.48985(17) 0.0377(9) Uani 1 1 d .
Al8 Al 0.7621(2) 0.3606(2) -0.19785(17) 0.0418(9) Uani 1 1 d .
Al9 Al 0.5984(2) 0.3707(2) -0.15848(17) 0.0428(9) Uani 1 1 d .
Al10 Al 0.5476(2) 0.2920(2) -0.51658(18) 0.0432(9) Uani 1 1 d .
Al11 Al 0.5268(2) 0.4388(2) -0.39846(17) 0.0399(9) Uani 1 1 d .
Al12 Al 0.7487(2) 0.2567(2) -0.38986(18) 0.0421(9) Uani 1 1 d .
Al13 Al 0.5571(2) 0.27418(19) -0.35497(16) 0.0353(8) Uani 1 1 d .
O1 O 0.6139(5) 0.4783(4) -0.1473(3) 0.0417(19) Uani 1 1 d .
O2 O 0.5070(4) 0.3159(4) -0.4267(3) 0.0308(17) Uani 1 1 d .
O3 O 0.4629(4) 0.2088(3) -0.3565(3) 0.0278(16) Uani 1 1 d .
O4 O 0.5914(4) 0.1151(4) -0.3165(3) 0.0344(18) Uani 1 1 d .
O5 O 0.4833(5) 0.0813(4) -0.4763(3) 0.0374(18) Uani 1 1 d .
O6 O 0.5290(4) 0.1778(4) -0.5439(3) 0.0356(17) Uani 1 1 d .
O7 O 0.6802(4) 0.3124(4) -0.4484(3) 0.0399(18) Uani 1 1 d .
O8 O 0.6264(4) 0.3556(4) -0.2540(3) 0.0348(17) Uani 1 1 d .
O9 O 0.6579(4) 0.0637(4) -0.4246(3) 0.0396(18) Uani 1 1 d .
O10 O 0.7883(5) 0.3468(4) -0.2874(3) 0.0414(19) Uani 1 1 d .
O11 O 0.4480(4) -0.0221(4) -0.4122(3) 0.0359(18) Uani 1 1 d .
O12 O 0.7486(4) 0.2493(4) -0.2212(3) 0.0327(17) Uani 1 1 d .
O13 O 0.7074(4) 0.1608(4) -0.4860(3) 0.0400(18) Uani 1 1 d .
O14 O 0.3473(4) 0.1785(4) -0.5196(4) 0.0390(18) Uani 1 1 d .
O15 O 0.6534(5) 0.4678(4) -0.3244(3) 0.0409(19) Uani 1 1 d .
O16 O 0.4635(5) 0.3411(4) -0.2176(3) 0.0355(17) Uani 1 1 d .
O17 O 0.3145(5) 0.2086(4) -0.3338(3) 0.0414(19) Uani 1 1 d .
O18 O 0.5578(5) 0.4058(4) -0.4878(3) 0.0408(19) Uani 1 1 d .
O19 O 0.5678(5) 0.2580(4) -0.1850(3) 0.0389(18) Uani 1 1 d .
O20 O 0.4159(5) 0.2743(4) -0.5785(3) 0.0430(19) Uani 1 1 d .
O21 O 0.7291(4) 0.3793(4) -0.1120(3) 0.0384(18) Uani 1 1 d .
O22 O 0.4378(5) 0.1135(4) -0.2933(3) 0.0434(19) Uani 1 1 d .
O23 O 0.5168(5) 0.4659(4) -0.3024(4) 0.0445(19) Uani 1 1 d .
O24 O 0.8092(5) 0.1919(4) -0.3331(3) 0.0403(19) Uani 1 1 d .
O25 O 0.3293(4) 0.0773(4) -0.4505(3) 0.0356(17) Uani 1 1 d .
O26 O 0.3986(4) 0.4049(4) -0.4635(3) 0.0436(19) Uani 1 1 d .
O27 O 0.7712(5) 0.4731(4) -0.1753(3) 0.0439(19) Uani 1 1 d .
O28 O 0.6347(5) 0.2146(4) -0.3846(3) 0.0366(18) Uani 1 1 d .
O29 O 0.5755(5) 0.2813(4) -0.6068(4) 0.050(2) Uani 1 1 d .
O30 O 0.5938(5) 0.4014(4) -0.0541(3) 0.0418(19) Uani 1 1 d .
O31 O 0.3970(5) 0.2231(4) -0.1770(4) 0.050(2) Uani 1 1 d .
O32 O 0.7713(5) 0.0885(4) -0.2677(4) 0.056(2) Uani 1 1 d .
O33 O 0.3259(5) 0.2925(4) -0.4253(3) 0.0398(18) Uani 1 1 d .
O34 O 0.5318(5) 0.5488(4) -0.3927(3) 0.0453(19) Uani 1 1 d .
O35 O 0.8929(5) 0.3841(4) -0.1277(4) 0.054(2) Uani 1 1 d .
O36 O 0.8613(5) 0.2946(4) -0.3956(4) 0.048(2) Uani 1 1 d .
O37 O 0.2415(5) 0.2729(4) -0.5850(4) 0.050(2) Uani 1 1 d .
O38 O 0.6761(5) 0.5950(4) -0.1841(3) 0.0423(19) Uani 1 1 d .
O39 O 0.1860(5) 0.1492(5) -0.4894(4) 0.058(2) Uani 1 1 d .
C1 C 0.1196(9) 0.4774(7) 0.4449(7) 0.061(3) Uiso 1 1 d D
C2 C 0.0603(9) 0.5262(9) 0.4430(8) 0.091(5) Uiso 1 1 d D
H2 H 0.0571 0.5603 0.4166 0.109 Uiso 1 1 calc R
C3 C 0.0048(10) 0.5252(8) 0.4804(7) 0.078(4) Uiso 1 1 d D
C4 C 0.1126(10) 0.4266(8) 0.4783(7) 0.078(4) Uiso 1 1 d D
H4 H 0.1491 0.3878 0.4750 0.094 Uiso 1 1 calc R
C5 C -0.0535(12) 0.5744(11) 0.4803(10) 0.135(7) Uiso 1 1 d D
H5 H -0.0569 0.6091 0.4543 0.162 Uiso 1 1 calc R
S1 S 0.1957(2) 0.4688(2) 0.4002(2) 0.0569(9) Uani 1 1 d .
O40 O 0.2868(5) 0.4955(5) 0.4657(4) 0.066(2) Uani 1 1 d .
O41 O 0.1825(6) 0.5236(5) 0.3579(5) 0.069(2) Uani 1 1 d .
O42 O 0.1778(6) 0.3837(5) 0.3482(5) 0.076(3) Uani 1 1 d .
C6 C 0.35737(13) 0.82796(14) -0.18925(11) 0.067(4) Uiso 1 1 d G
H6 H 0.3966 0.7962 -0.2049 0.081 Uiso 1 1 calc R
C7 C 0.33438(14) 0.88885(13) -0.21623(11) 0.048(3) Uiso 1 1 d G
C8 C 0.27571(16) 0.93637(11) -0.19289(11) 0.067(4) Uiso 1 1 d G
H8 H 0.2603 0.9771 -0.2109 0.080 Uiso 1 1 calc R
C9 C 0.24002(16) 0.92302(11) -0.14257(10) 0.081(4) Uiso 1 1 d G
H9 H 0.2008 0.9548 -0.1269 0.097 Uiso 1 1 calc R
C10 C 0.26300(13) 0.86213(11) -0.11559(9) 0.049(3) Uiso 1 1 d G
C11 C 0.32168(12) 0.81461(13) -0.13893(10) 0.059(3) Uiso 1 1 d G
C12 C 0.34467(15) 0.75372(15) -0.11195(13) 0.077(4) Uiso 1 1 d G
H12 H 0.3839 0.7219 -0.1276 0.093 Uiso 1 1 calc R
C13 C 0.30898(16) 0.74037(15) -0.06163(13) 0.080(4) Uiso 1 1 d G
H13 H 0.3244 0.6996 -0.0436 0.096 Uiso 1 1 calc R
C14 C 0.25030(14) 0.78789(14) -0.03829(10) 0.055(3) Uiso 1 1 d G
C15 C 0.22732(14) 0.84878(13) -0.06527(9) 0.064(4) Uiso 1 1 d G
H15 H 0.1881 0.8806 -0.0496 0.077 Uiso 1 1 calc R
S2 S 0.20478(17) 0.76313(17) 0.02139(12) 0.0607(10) Uani 1 1 d G
O43 O 0.28005(19) 0.8037(2) 0.10383(12) 0.073(3) Uani 1 1 d G
O44 O 0.1836(2) 0.67498(18) -0.00776(15) 0.075(3) Uani 1 1 d G
O45 O 0.12061(18) 0.79597(19) 0.01242(13) 0.079(3) Uani 1 1 d G
S3 S 0.37291(17) 0.90558(17) -0.28385(13) 0.0709(11) Uani 1 1 d G
O46A O 0.46754(17) 0.9262(2) -0.25265(16) 0.097(8) Uiso 0.50 1 d PG
O46B O 0.48133(17) 0.9091(2) -0.24717(16) 0.081(7) Uiso 0.50 1 d PG
O47A O 0.3535(2) 0.97618(16) -0.28763(14) 0.084(7) Uiso 0.50 1 d PG
O47B O 0.3263(2) 0.97850(16) -0.29471(14) 0.107(9) Uiso 0.50 1 d PG
O48 O 0.32454(19) 0.83168(17) -0.36073(13) 0.055(2) Uiso 1 1 d G
S4 S 0.00669(15) 0.8366(2) -0.35190(15) 0.0788(11) Uani 1 1 d G
C16 C 0.1263(2) 0.72946(19) -0.3485(2) 0.056(3) Uiso 1 1 d G
H16 H 0.1440 0.7475 -0.3809 0.068 Uiso 1 1 calc R
C17 C 0.0615(2) 0.76257(19) -0.3216(2) 0.061(3) Uiso 1 1 d G
C18 C 0.0350(3) 0.7355(2) -0.2732(2) 0.069(4) Uiso 1 1 d G
H18 H -0.0083 0.7577 -0.2552 0.083 Uiso 1 1 calc R
C19 C 0.0733(3) 0.6754(2) -0.2515(2) 0.054(3) Uiso 1 1 d G
H19 H 0.0556 0.6573 -0.2191 0.065 Uiso 1 1 calc R
C20 C 0.1381(2) 0.64226(16) -0.27838(15) 0.056(3) Uiso 1 1 d G
C21 C 0.1646(2) 0.66930(17) -0.32687(17) 0.048(3) Uiso 1 1 d G
C22 C 0.2294(3) 0.6362(2) -0.3537(3) 0.063(3) Uiso 1 1 d G
H22 H 0.2472 0.6543 -0.3862 0.076 Uiso 1 1 calc R
C23 C 0.2678(2) 0.5760(2) -0.3321(2) 0.070(4) Uiso 1 1 d G
H23 H 0.3111 0.5539 -0.3501 0.084 Uiso 1 1 calc R
C24 C 0.24127(19) 0.54900(16) -0.28361(16) 0.054(3) Uiso 1 1 d G
C25 C 0.1765(2) 0.58211(17) -0.25675(16) 0.084(4) Uiso 1 1 d G
H25 H 0.1587 0.5640 -0.2243 0.101 Uiso 1 1 calc R
O49A O 0.0692(4) 0.8860(3) -0.3710(3) 0.074(7) Uiso 0.50 1 d PG
O49B O 0.0614(4) 0.8638(3) -0.3888(3) 0.086(7) Uiso 0.50 1 d PG
O50 O -0.0860(3) 0.7783(3) -0.4252(3) 0.101(3) Uiso 1 1 d G
O51 O -0.0096(4) 0.8909(3) -0.2820(3) 0.125(4) Uiso 1 1 d G
S5 S 0.2757(2) 0.46584(18) -0.26558(19) 0.0836(12) Uani 1 1 d G
O52A O 0.2526(3) 0.4524(2) -0.2202(2) 0.046(6) Uiso 0.33 1 d PG
O52B O 0.2091(3) 0.4283(2) -0.2341(3) 0.036(5) Uiso 0.33 1 d PG
O52C O 0.2491(3) 0.39114(19) -0.3516(2) 0.074(8) Uiso 0.33 1 d PG
O53A O 0.2118(3) 0.38468(17) -0.3554(2) 0.058(7) Uiso 0.33 1 d PG
O53B O 0.3802(2) 0.4892(2) -0.2395(3) 0.061(7) Uiso 0.33 1 d PG
O53C O 0.3527(3) 0.4525(2) -0.2746(2) 0.087(9) Uiso 0.33 1 d PG
O54A O 0.3377(3) 0.5124(2) -0.17471(19) 0.084(8) Uiso 0.33 1 d PG
O54B O 0.3318(3) 0.4390(2) -0.3076(2) 0.20(2) Uiso 0.33 1 d PG
O54C O 0.1993(3) 0.40593(19) -0.2819(3) 0.144(13) Uiso 0.33 1 d PG
C26 C 0.4784(8) 0.9939(6) 0.0231(6) 0.050(3) Uiso 1 1 d D
C27 C 0.4221(9) 1.0447(8) 0.0478(7) 0.083(4) Uiso 1 1 d D
H27 H 0.3956 1.0384 0.0809 0.100 Uiso 1 1 calc R
C28 C 0.5916(10) 0.8921(9) -0.0176(8) 0.088(4) Uiso 1 1 d D
C29 C 0.5577(8) 0.8813(8) 0.0354(7) 0.077(4) Uiso 1 1 d D
H29 H 0.5720 0.8426 0.0565 0.092 Uiso 1 1 calc R
C30 C 0.5001(9) 0.9343(7) 0.0534(7) 0.082(4) Uiso 1 1 d D
H30 H 0.4746 0.9297 0.0877 0.099 Uiso 1 1 calc R
S6 S 0.6623(4) 0.8265(3) -0.0471(3) 0.1134(17) Uani 1 1 d .
O55A O 0.6140(16) 0.7530(13) -0.1127(12) 0.079(6) Uiso 0.50 1 d P
O55B O 0.5634(19) 0.7412(16) -0.1154(14) 0.121(9) Uiso 0.50 1 d P
O56 O 0.7080(10) 0.8624(9) -0.0816(8) 0.171(5) Uiso 1 1 d .
O57A O 0.748(2) 0.8399(18) 0.0330(16) 0.136(11) Uiso 0.50 1 d P
O57B O 0.7075(18) 0.8041(15) 0.0191(13) 0.097(8) Uiso 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'
C C 0.0033 0.0016 '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'
Al Al 0.0645 0.0514 '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'
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
O4 Al1 O11 92.4(3) . .
O4 Al1 O5 94.3(3) . .
O11 Al1 O5 93.2(3) . .
O4 Al1 O22 87.4(3) . .
O11 Al1 O22 93.6(3) . .
O5 Al1 O22 172.9(3) . .
O4 Al1 O25 173.9(3) . .
O11 Al1 O25 92.9(3) . .
O5 Al1 O25 88.4(3) . .
O22 Al1 O25 89.2(3) . .
O4 Al1 O3 92.4(3) . .
O11 Al1 O3 172.9(3) . .
O5 Al1 O3 91.7(3) . .
O22 Al1 O3 81.3(3) . .
O25 Al1 O3 82.1(3) . .
O4 Al1 Al4 135.5(3) . .
O11 Al1 Al4 131.7(3) . .
O5 Al1 Al4 88.7(2) . .
O22 Al1 Al4 85.3(2) . .
O25 Al1 Al4 38.9(2) . .
O3 Al1 Al4 43.16(19) . .
O4 Al1 Al3 89.2(2) . .
O11 Al1 Al3 131.4(2) . .
O5 Al1 Al3 135.1(3) . .
O22 Al1 Al3 37.9(2) . .
O25 Al1 Al3 85.0(2) . .
O3 Al1 Al3 43.38(17) . .
Al4 Al1 Al3 59.66(10) . .
O1 Al2 O15 171.4(3) . .
O1 Al2 O27 93.7(3) . .
O15 Al2 O27 94.5(3) . .
O1 Al2 O23 95.0(3) . .
O15 Al2 O23 76.6(3) . .
O27 Al2 O23 169.5(3) . .
O1 Al2 O38 90.5(3) . .
O15 Al2 O38 92.0(3) . .
O27 Al2 O38 91.8(3) . .
O23 Al2 O38 94.0(3) . .
O1 Al2 O8 81.5(3) . .
O15 Al2 O8 97.2(3) . .
O27 Al2 O8 79.9(3) . .
O23 Al2 O8 95.5(3) . .
O38 Al2 O8 168.0(3) . .
O1 Al2 Al11 132.6(3) . .
O15 Al2 Al11 38.7(2) . .
O27 Al2 Al11 131.4(2) . .
O23 Al2 Al11 38.8(2) . .
O38 Al2 Al11 100.2(2) . .
O8 Al2 Al11 91.8(2) . .
O1 Al2 Al9 37.8(2) . .
O15 Al2 Al9 140.4(2) . .
O27 Al2 Al9 85.6(2) . .
O23 Al2 Al9 97.7(2) . .
O38 Al2 Al9 127.6(2) . .
O8 Al2 Al9 43.75(19) . .
Al11 Al2 Al9 120.19(14) . .
O1 Al2 Al8 88.2(2) . .
O15 Al2 Al8 96.4(2) . .
O27 Al2 Al8 38.5(2) . .
O23 Al2 Al8 135.9(3) . .
O38 Al2 Al8 130.0(2) . .
O8 Al2 Al8 41.4(2) . .
Al11 Al2 Al8 116.68(13) . .
Al9 Al2 Al8 60.32(11) . .
O17 Al3 O22 94.9(3) . .
O17 Al3 O19 170.2(3) . .
O22 Al3 O19 92.9(3) . .
O17 Al3 O16 94.3(3) . .
O22 Al3 O16 169.2(4) . .
O19 Al3 O16 77.3(3) . .
O17 Al3 O31 92.5(3) . .
O22 Al3 O31 92.0(3) . .
O19 Al3 O31 93.1(3) . .
O16 Al3 O31 93.1(3) . .
O17 Al3 O3 80.8(3) . .
O22 Al3 O3 81.0(3) . .
O19 Al3 O3 94.6(3) . .
O16 Al3 O3 95.1(3) . .
O31 Al3 O3 169.8(3) . .
O17 Al3 Al4 37.7(2) . .
O22 Al3 Al4 86.1(2) . .
O19 Al3 Al4 137.5(2) . .
O16 Al3 Al4 98.0(2) . .
O31 Al3 Al4 129.4(3) . .
O3 Al3 Al4 43.18(18) . .
O17 Al3 Al9 132.3(3) . .
O22 Al3 Al9 130.0(3) . .
O19 Al3 Al9 38.5(2) . .
O16 Al3 Al9 39.6(2) . .
O31 Al3 Al9 99.9(2) . .
O3 Al3 Al9 90.2(2) . .
Al4 Al3 Al9 119.48(14) . .
O17 Al3 Al1 87.9(2) . .
O22 Al3 Al1 39.2(2) . .
O19 Al3 Al1 94.4(2) . .
O16 Al3 Al1 135.9(2) . .
O31 Al3 Al1 130.9(3) . .
O3 Al3 Al1 41.80(18) . .
Al4 Al3 Al1 59.52(11) . .
Al9 Al3 Al1 115.44(14) . .
O17 Al4 O33 97.0(3) . .
O17 Al4 O25 94.7(3) . .
O33 Al4 O25 168.2(3) . .
O17 Al4 O14 172.1(3) . .
O33 Al4 O14 77.4(3) . .
O25 Al4 O14 90.8(3) . .
O17 Al4 O39 90.0(3) . .
O33 Al4 O39 93.7(3) . .
O25 Al4 O39 88.3(3) . .
O14 Al4 O39 95.9(3) . .
O17 Al4 O3 82.1(3) . .
O33 Al4 O3 96.9(3) . .
O25 Al4 O3 82.8(3) . .
O14 Al4 O3 93.0(3) . .
O39 Al4 O3 167.5(3) . .
O17 Al4 Al5 133.7(3) . .
O33 Al4 Al5 38.5(2) . .
O25 Al4 Al5 129.7(2) . .
O14 Al4 Al5 39.6(2) . .
O39 Al4 Al5 102.1(3) . .
O3 Al4 Al5 90.3(2) . .
O17 Al4 Al1 89.4(2) . .
O33 Al4 Al1 137.7(3) . .
O25 Al4 Al1 40.3(2) . .
O14 Al4 Al1 91.2(2) . .
O39 Al4 Al1 128.3(3) . .
O3 Al4 Al1 42.51(19) . .
Al5 Al4 Al1 114.86(14) . .
O17 Al4 Al3 38.0(2) . .
O33 Al4 Al3 101.1(2) . .
O25 Al4 Al3 86.9(2) . .
O14 Al4 Al3 137.0(2) . .
O39 Al4 Al3 126.9(2) . .
O3 Al4 Al3 44.16(18) . .
Al5 Al4 Al3 120.83(14) . .
Al1 Al4 Al3 60.82(11) . .
O33 Al5 O20 172.5(3) . .
O33 Al5 O26 93.5(3) . .
O20 Al5 O26 93.4(3) . .
O33 Al5 O14 78.3(3) . .
O20 Al5 O14 94.6(3) . .
O26 Al5 O14 169.7(3) . .
O33 Al5 O37 93.5(3) . .
O20 Al5 O37 88.9(3) . .
O26 Al5 O37 94.9(3) . .
O14 Al5 O37 91.7(3) . .
O33 Al5 O2 95.6(3) . .
O20 Al5 O2 82.6(3) . .
O26 Al5 O2 80.4(3) . .
O14 Al5 O2 94.2(3) . .
O37 Al5 O2 170.0(3) . .
O33 Al5 Al4 38.8(2) . .
O20 Al5 Al4 133.7(3) . .
O26 Al5 Al4 130.5(2) . .
O14 Al5 Al4 40.3(2) . .
O37 Al5 Al4 99.5(2) . .
O2 Al5 Al4 90.2(2) . .
O33 Al5 Al10 138.3(2) . .
O20 Al5 Al10 39.1(2) . .
O26 Al5 Al10 87.9(2) . .
O14 Al5 Al10 94.2(2) . .
O37 Al5 Al10 127.9(2) . .
O2 Al5 Al10 43.59(18) . .
Al4 Al5 Al10 117.52(14) . .
O33 Al5 Al11 98.2(2) . .
O20 Al5 Al11 85.6(2) . .
O26 Al5 Al11 36.8(2) . .
O14 Al5 Al11 137.6(2) . .
O37 Al5 Al11 130.6(3) . .
O2 Al5 Al11 43.69(19) . .
Al4 Al5 Al11 119.12(13) . .
Al10 Al5 Al11 60.45(11) . .
O4 Al6 O9 88.3(3) . .
O4 Al6 O24 174.9(3) . .
O9 Al6 O24 89.1(3) . .
O4 Al6 O12 95.1(3) . .
O9 Al6 O12 174.0(3) . .
O24 Al6 O12 87.1(3) . .
O4 Al6 O32 92.6(3) . .
O9 Al6 O32 92.0(3) . .
O24 Al6 O32 91.9(3) . .
O12 Al6 O32 92.8(3) . .
O4 Al6 O28 90.9(3) . .
O9 Al6 O28 83.6(3) . .
O24 Al6 O28 84.4(3) . .
O12 Al6 O28 91.3(3) . .
O32 Al6 O28 174.3(3) . .
O4 Al6 Al12 133.3(2) . .
O9 Al6 Al12 86.9(2) . .
O24 Al6 Al12 42.1(2) . .
O12 Al6 Al12 87.1(2) . .
O32 Al6 Al12 134.0(3) . .
O28 Al6 Al12 42.4(2) . .
O4 Al6 Al7 88.4(2) . .
O9 Al6 Al7 40.2(2) . .
O24 Al6 Al7 86.8(2) . .
O12 Al6 Al7 134.8(2) . .
O32 Al6 Al7 132.1(2) . .
O28 Al6 Al7 43.49(18) . .
Al12 Al6 Al7 59.75(10) . .
O5 Al7 O6 93.9(3) . .
O5 Al7 O11 92.9(3) . 2_654
O6 Al7 O11 92.0(3) . 2_654
O5 Al7 O9 87.7(3) . .
O6 Al7 O9 173.4(3) . .
O11 Al7 O9 94.2(3) 2_654 .
O5 Al7 O13 171.2(3) . .
O6 Al7 O13 89.0(3) . .
O11 Al7 O13 95.4(3) 2_654 .
O9 Al7 O13 88.5(3) . .
O5 Al7 O28 89.3(3) . .
O6 Al7 O28 89.2(3) . .
O11 Al7 O28 177.5(3) 2_654 .
O9 Al7 O28 84.5(3) . .
O13 Al7 O28 82.4(3) . .
O5 Al7 Al12 131.6(2) . .
O6 Al7 Al12 87.2(2) . .
O11 Al7 Al12 135.5(2) 2_654 .
O9 Al7 Al12 87.0(2) . .
O13 Al7 Al12 40.11(19) . .
O28 Al7 Al12 42.3(2) . .
O5 Al7 Al6 86.9(2) . .
O6 Al7 Al6 133.4(2) . .
O11 Al7 Al6 134.5(3) 2_654 .
O9 Al7 Al6 40.24(19) . .
O13 Al7 Al6 85.1(2) . .
O28 Al7 Al6 44.27(19) . .
Al12 Al7 Al6 59.73(10) . .
O12 Al8 O21 91.3(3) . .
O12 Al8 O27 178.0(4) . .
O21 Al8 O27 87.9(3) . .
O12 Al8 O35 91.3(3) . .
O21 Al8 O35 91.5(3) . .
O27 Al8 O35 90.5(3) . .
O12 Al8 O10 91.9(3) . .
O21 Al8 O10 175.3(3) . .
O27 Al8 O10 88.8(3) . .
O35 Al8 O10 91.9(3) . .
O12 Al8 O8 96.9(3) . .
O21 Al8 O8 80.8(3) . .
O27 Al8 O8 81.2(3) . .
O35 Al8 O8 168.8(3) . .
O10 Al8 O8 95.4(3) . .
O12 Al8 Al9 93.4(2) . .
O21 Al8 Al9 37.8(2) . .
O27 Al8 Al9 84.9(2) . .
O35 Al8 Al9 129.1(2) . .
O10 Al8 Al9 138.5(2) . .
O8 Al8 Al9 43.05(19) . .
O12 Al8 Al2 139.4(2) . .
O21 Al8 Al2 83.9(2) . .
O27 Al8 Al2 38.7(2) . .
O35 Al8 Al2 129.0(3) . .
O10 Al8 Al2 91.4(2) . .
O8 Al8 Al2 42.5(2) . .
Al9 Al8 Al2 59.35(11) . .
O1 Al9 O21 93.1(3) . .
O1 Al9 O19 171.4(3) . .
O21 Al9 O19 93.4(3) . .
O1 Al9 O16 95.8(3) . .
O21 Al9 O16 169.4(3) . .
O19 Al9 O16 77.1(3) . .
O1 Al9 O30 92.6(3) . .
O21 Al9 O30 92.2(3) . .
O19 Al9 O30 92.7(3) . .
O16 Al9 O30 93.1(3) . .
O1 Al9 O8 80.9(3) . .
O21 Al9 O8 79.5(3) . .
O19 Al9 O8 94.8(3) . .
O16 Al9 O8 96.2(3) . .
O30 Al9 O8 169.1(3) . .
O1 Al9 Al2 37.7(2) . .
O21 Al9 Al2 84.9(2) . .
O19 Al9 Al2 137.7(2) . .
O16 Al9 Al2 98.7(2) . .
O30 Al9 Al2 129.6(2) . .
O8 Al9 Al2 43.27(19) . .
O1 Al9 Al3 133.4(3) . .
O21 Al9 Al3 130.6(3) . .
O19 Al9 Al3 38.7(2) . .
O16 Al9 Al3 39.2(2) . .
O30 Al9 Al3 99.7(2) . .
O8 Al9 Al3 91.1(2) . .
Al2 Al9 Al3 119.91(13) . .
O1 Al9 Al8 88.2(2) . .
O21 Al9 Al8 38.13(19) . .
O19 Al9 Al8 93.6(2) . .
O16 Al9 Al8 136.4(2) . .
O30 Al9 Al8 130.2(3) . .
O8 Al9 Al8 41.48(19) . .
Al2 Al9 Al8 60.33(11) . .
Al3 Al9 Al8 115.26(13) . .
O20 Al10 O18 88.2(3) . .
O20 Al10 O6 88.7(3) . .
O18 Al10 O6 175.6(4) . .
O20 Al10 O7 176.8(3) . .
O18 Al10 O7 90.9(3) . .
O6 Al10 O7 92.1(3) . .
O20 Al10 O29 92.8(3) . .
O18 Al10 O29 90.4(3) . .
O6 Al10 O29 92.9(3) . .
O7 Al10 O29 90.3(3) . .
O20 Al10 O2 81.6(3) . .
O18 Al10 O2 82.5(3) . .
O6 Al10 O2 94.0(3) . .
O7 Al10 O2 95.3(3) . .
O29 Al10 O2 171.0(3) . .
O20 Al10 Al5 38.71(19) . .
O18 Al10 Al5 85.6(2) . .
O6 Al10 Al5 90.0(2) . .
O7 Al10 Al5 138.2(2) . .
O29 Al10 Al5 131.4(3) . .
O2 Al10 Al5 42.92(18) . .
O20 Al10 Al11 85.0(2) . .
O18 Al10 Al11 39.0(2) . .
O6 Al10 Al11 137.5(2) . .
O7 Al10 Al11 92.3(2) . .
O29 Al10 Al11 129.3(3) . .
O2 Al10 Al11 43.52(19) . .
Al5 Al10 Al11 60.11(11) . .
O26 Al11 O23 95.5(3) . .
O26 Al11 O15 172.8(3) . .
O23 Al11 O15 78.5(3) . .
O26 Al11 O18 93.2(3) . .
O23 Al11 O18 169.6(3) . .
O15 Al11 O18 92.3(3) . .
O26 Al11 O34 92.6(3) . .
O23 Al11 O34 93.9(3) . .
O15 Al11 O34 91.9(3) . .
O18 Al11 O34 91.3(3) . .
O26 Al11 O2 80.2(3) . .
O23 Al11 O2 94.4(3) . .
O15 Al11 O2 96.0(3) . .
O18 Al11 O2 81.6(3) . .
O34 Al11 O2 169.5(3) . .
O26 Al11 Al2 133.9(2) . .
O23 Al11 Al2 40.0(2) . .
O15 Al11 Al2 39.4(2) . .
O18 Al11 Al2 130.1(3) . .
O34 Al11 Al2 100.3(2) . .
O2 Al11 Al2 90.15(18) . .
O26 Al11 Al5 37.8(2) . .
O23 Al11 Al5 98.9(3) . .
O15 Al11 Al5 138.5(3) . .
O18 Al11 Al5 84.7(2) . .
O34 Al11 Al5 129.5(2) . .
O2 Al11 Al5 42.55(19) . .
Al2 Al11 Al5 120.36(13) . .
O26 Al11 Al10 87.7(2) . .
O23 Al11 Al10 136.2(3) . .
O15 Al11 Al10 93.7(2) . .
O18 Al11 Al10 38.6(2) . .
O34 Al11 Al10 129.7(2) . .
O2 Al11 Al10 43.04(18) . .
Al2 Al11 Al10 115.06(14) . .
Al5 Al11 Al10 59.44(11) . .
O7 Al12 O13 90.2(3) . .
O7 Al12 O10 94.2(3) . .
O13 Al12 O10 174.1(3) . .
O7 Al12 O36 91.6(3) . .
O13 Al12 O36 93.3(3) . .
O10 Al12 O36 90.5(3) . .
O7 Al12 O24 174.9(3) . .
O13 Al12 O24 87.1(3) . .
O10 Al12 O24 88.2(3) . .
O36 Al12 O24 92.8(3) . .
O7 Al12 O28 89.8(3) . .
O13 Al12 O28 85.4(3) . .
O10 Al12 O28 90.7(3) . .
O36 Al12 O28 178.1(3) . .
O24 Al12 O28 85.7(3) . .
O7 Al12 Al6 134.5(3) . .
O13 Al12 Al6 86.8(2) . .
O10 Al12 Al6 87.3(2) . .
O36 Al12 Al6 133.9(3) . .
O24 Al12 Al6 41.1(2) . .
O28 Al12 Al6 44.68(19) . .
O7 Al12 Al7 88.4(2) . .
O13 Al12 Al7 41.7(2) . .
O10 Al12 Al7 134.5(3) . .
O36 Al12 Al7 135.0(2) . .
O24 Al12 Al7 86.7(2) . .
O28 Al12 Al7 43.83(19) . .
Al6 Al12 Al7 60.52(10) . .
O2 Al13 O28 107.3(3) . .
O2 Al13 O3 109.3(3) . .
O28 Al13 O3 110.0(3) . .
O2 Al13 O8 111.0(3) . .
O28 Al13 O8 108.7(3) . .
O3 Al13 O8 110.4(3) . .
Al2 O1 Al9 104.5(3) . .
Al13 O2 Al5 125.6(4) . .
Al13 O2 Al10 118.2(3) . .
Al5 O2 Al10 93.5(2) . .
Al13 O2 Al11 124.1(3) . .
Al5 O2 Al11 93.8(3) . .
Al10 O2 Al11 93.4(3) . .
Al13 O3 Al1 118.4(3) . .
Al13 O3 Al4 124.6(3) . .
Al1 O3 Al4 94.3(3) . .
Al13 O3 Al3 124.3(3) . .
Al1 O3 Al3 94.8(3) . .
Al4 O3 Al3 92.7(3) . .
Al6 O4 Al1 133.3(3) . .
Al7 O5 Al1 134.3(4) . .
Al7 O6 Al10 133.5(3) . .
Al12 O7 Al10 131.9(4) . .
Al13 O8 Al8 118.4(3) . .
Al13 O8 Al2 123.0(3) . .
Al8 O8 Al2 96.1(3) . .
Al13 O8 Al9 123.9(3) . .
Al8 O8 Al9 95.5(3) . .
Al2 O8 Al9 93.0(3) . .
Al7 O9 Al6 99.6(3) . .
Al8 O10 Al12 132.3(4) . .
Al1 O11 Al7 132.8(3) . 2_654
Al8 O12 Al6 132.7(3) . .
Al12 O13 Al7 98.2(3) . .
Al5 O14 Al4 100.1(3) . .
Al11 O15 Al2 101.8(3) . .
Al3 O16 Al9 101.2(3) . .
Al4 O17 Al3 104.3(3) . .
Al10 O18 Al11 102.4(3) . .
Al9 O19 Al3 102.8(3) . .
Al5 O20 Al10 102.2(3) . .
Al9 O21 Al8 104.0(3) . .
Al3 O22 Al1 102.9(3) . .
Al11 O23 Al2 101.3(3) . .
Al6 O24 Al12 96.8(3) . .
Al4 O25 Al1 100.8(3) . .
Al11 O26 Al5 105.4(4) . .
Al8 O27 Al2 102.7(3) . .
Al13 O28 Al12 126.1(4) . .
Al13 O28 Al7 123.2(4) . .
Al12 O28 Al7 93.8(3) . .
Al13 O28 Al6 119.9(3) . .
Al12 O28 Al6 92.9(3) . .
Al7 O28 Al6 92.2(3) . .
Al5 O33 Al4 102.7(3) . .
C2 C1 C4 115.8(13) . .
C2 C1 S1 125.4(9) . .
C4 C1 S1 118.5(10) . .
C1 C2 C3 118.1(14) . .
C1 C2 H2 120.9 . .
C3 C2 H2 120.9 . .
C5 C3 C2 119.0(14) . .
C5 C3 C3 111.6(17) . 2_566
C2 C3 C3 129.4(17) . 2_566
C1 C4 C5 126.3(14) . 2_566
C1 C4 H4 116.9 . .
C5 C4 H4 116.9 2_566 .
C3 C5 C4 118.4(16) . 2_566
C3 C5 H5 120.8 . .
C4 C5 H5 120.8 2_566 .
O40 S1 O42 110.5(5) . .
O40 S1 O41 111.1(5) . .
O42 S1 O41 113.8(5) . .
O40 S1 C1 104.0(5) . .
O42 S1 C1 107.9(5) . .
O41 S1 C1 109.0(5) . .
C7 C6 C11 120.0 . .
C7 C6 H6 120.0 . .
C11 C6 H6 120.0 . .
C6 C7 C8 120.0 . .
C6 C7 S3 122.1 . .
C8 C7 S3 117.8 . .
C9 C8 C7 120.0 . .
C9 C8 H8 120.0 . .
C7 C8 H8 120.0 . .
C8 C9 C10 120.0 . .
C8 C9 H9 120.0 . .
C10 C9 H9 120.0 . .
C11 C10 C9 120.0 . .
C11 C10 C15 120.0 . .
C9 C10 C15 120.0 . .
C10 C11 C12 120.0 . .
C10 C11 C6 120.0 . .
C12 C11 C6 120.0 . .
C11 C12 C13 120.0 . .
C11 C12 H12 120.0 . .
C13 C12 H12 120.0 . .
C14 C13 C12 120.0 . .
C14 C13 H13 120.0 . .
C12 C13 H13 120.0 . .
C15 C14 C13 120.0 . .
C15 C14 S2 123.5 . .
C13 C14 S2 116.4 . .
C14 C15 C10 120.0 . .
C14 C15 H15 120.0 . .
C10 C15 H15 120.0 . .
O44 S2 O43 112.0 . .
O44 S2 O45 112.9 . .
O43 S2 O45 112.1 . .
O44 S2 C14 107.3 . .
O43 S2 C14 105.5 . .
O45 S2 C14 106.5 . .
O46A S3 O47A 100.0 . .
O46A S3 O48 115.9 . .
O47A S3 O48 115.0 . .
O46A S3 O46B 13.6 . .
O47A S3 O46B 113.6 . .
O48 S3 O46B 108.7 . .
O46A S3 O47B 112.8 . .
O47A S3 O47B 12.9 . .
O48 S3 O47B 108.1 . .
O46B S3 O47B 126.4 . .
O46A S3 C7 111.6 . .
O47A S3 C7 107.9 . .
O48 S3 C7 106.2 . .
O46B S3 C7 104.6 . .
O47B S3 C7 100.9 . .
O49B S4 O51 126.2(3) . .
O49B S4 O49A 15.1 . .
O51 S4 O49A 111.2(3) . .
O49B S4 O50 103.8(3) . .
O51 S4 O50 113.0(3) . .
O49A S4 O50 115.1(3) . .
O49B S4 C17 105.5(2) . .
O51 S4 C17 105.5(2) . .
O49A S4 C17 111.6(3) . .
O50 S4 C17 99.5(3) . .
C17 C16 C21 120.0 . .
C17 C16 H16 120.0 . .
C21 C16 H16 120.0 . .
C18 C17 C16 120.0 . .
C18 C17 S4 118.66(16) . .
C16 C17 S4 121.28(16) . .
C19 C18 C17 120.0 . .
C19 C18 H18 120.0 . .
C17 C18 H18 120.0 . .
C18 C19 C20 120.0 . .
C18 C19 H19 120.0 . .
C20 C19 H19 120.0 . .
C21 C20 C19 120.0 . .
C21 C20 C25 120.0 . .
C19 C20 C25 120.0 . .
C20 C21 C22 120.0 . .
C20 C21 C16 120.0 . .
C22 C21 C16 120.0 . .
C23 C22 C21 120.0 . .
C23 C22 H22 120.0 . .
C21 C22 H22 120.0 . .
C22 C23 C24 120.0 . .
C22 C23 H23 120.0 . .
C24 C23 H23 120.0 . .
C23 C24 C25 120.0 . .
C23 C24 S5 121.4 . .
C25 C24 S5 118.2 . .
C24 C25 C20 120.0 . .
C24 C25 H25 120.0 . .
C20 C25 H25 120.0 . .
O52A S5 O53C 125.7 . .
O52A S5 O54C 50.7 . .
O53C S5 O54C 126.4 . .
O52A S5 O54B 139.7 . .
O53C S5 O54B 22.8 . .
O54C S5 O54B 116.6 . .
O52A S5 O53B 116.2 . .
O53C S5 O53B 28.3 . .
O54C S5 O53B 145.9 . .
O54B S5 O53B 48.6 . .
O52A S5 O54A 60.3 . .
O53C S5 O54A 88.6 . .
O54C S5 O54A 110.8 . .
O54B S5 O54A 111.2 . .
O53B S5 O54A 63.9 . .
O52A S5 O52C 118.1 . .
O53C S5 O52C 69.3 . .
O54C S5 O52C 72.0 . .
O54B S5 O52C 49.2 . .
O53B S5 O52C 97.2 . .
O54A S5 O52C 151.4 . .
O52A S5 O52B 21.2 . .
O53C S5 O52B 135.5 . .
O54C S5 O52B 30.5 . .
O54B S5 O52B 138.9 . .
O53B S5 O52B 135.2 . .
O54A S5 O52B 81.3 . .
O52C S5 O52B 101.6 . .
O52A S5 O53A 104.9 . .
O53C S5 O53A 88.4 . .
O54C S5 O53A 55.3 . .
O54B S5 O53A 68.5 . .
O53B S5 O53A 116.5 . .
O54A S5 O53A 158.2 . .
O52C S5 O53A 19.4 . .
O52B S5 O53A 85.8 . .
O52A S5 C24 114.2 . .
O53C S5 C24 113.0 . .
O54C S5 C24 113.1 . .
O54B S5 C24 105.9 . .
O53B S5 C24 101.0 . .
O54A S5 C24 97.5 . .
O52C S5 C24 107.6 . .
O52B S5 C24 111.2 . .
O53A S5 C24 103.6 . .
O52B O52A O54C 46.7 . .
O52B O52A S5 119.8 . .
O54C O52A S5 75.2 . .
O52B O52A O54A 165.4 . .
O54C O52A O54A 147.2 . .
S5 O52A O54A 72.4 . .
O52A O52B O54C 96.6 . .
O52A O52B S5 39.0 . .
O54C O52B S5 60.0 . .
O53A O52C O54B 145.7 . .
O53A O52C S5 88.0 . .
O54B O52C S5 57.8 . .
O53A O52C O53C 134.2 . .
O54B O52C O53C 14.6 . .
S5 O52C O53C 47.0 . .
O53A O52C O54C 46.9 . .
O54B O52C O54C 102.9 . .
S5 O52C O54C 48.7 . .
O53C O52C O54C 89.1 . .
O52C O53A O54C 116.8 . .
O52C O53A S5 72.6 . .
O54C O53A S5 52.6 . .
O52C O53A O54B 24.0 . .
O54C O53A O54B 96.4 . .
S5 O53A O54B 48.7 . .
O53C O53B O54B 15.1 . .
O53C O53B S5 61.4 . .
O54B O53B S5 62.6 . .
O53C O53B O54A 113.2 . .
O54B O53B O54A 120.0 . .
S5 O53B O54A 59.0 . .
O54B O53C O53B 145.2 . .
O54B O53C S5 90.0 . .
O53B O53C S5 90.3 . .
O54B O53C O52C 35.7 . .
O53B O53C O52C 152.4 . .
S5 O53C O52C 63.7 . .
O52A O54A S5 47.3 . .
O52A O54A O53B 98.8 . .
S5 O54A O53B 57.1 . .
O53C O54B O53B 19.7 . .
O53C O54B O52C 129.7 . .
O53B O54B O52C 140.5 . .
O53C O54B S5 67.3 . .
O53B O54B S5 68.8 . .
O52C O54B S5 73.1 . .
O53C O54B O53A 122.0 . .
O53B O54B O53A 130.7 . .
O52C O54B O53A 10.3 . .
S5 O54B O53A 62.8 . .
O52B O54C O52A 36.7 . .
O52B O54C S5 89.5 . .
O52A O54C S5 54.0 . .
O52B O54C O53A 161.3 . .
O52A O54C O53A 124.6 . .
S5 O54C O53A 72.2 . .
O52B O54C O52C 145.8 . .
O52A O54C O52C 109.3 . .
S5 O54C O52C 59.3 . .
O53A O54C O52C 16.3 . .
C26 C26 C27 122.4(13) 2_675 .
C26 C26 C30 118.8(13) 2_675 .
C27 C26 C30 118.5(11) . .
C26 C27 C28 114.6(12) . 2_675
C26 C27 H27 122.7 . .
C28 C27 H27 122.7 2_675 .
C29 C28 C27 125.9(13) . 2_675
C29 C28 S6 117.8(11) . .
C27 C28 S6 116.3(9) 2_675 .
C30 C29 C28 113.6(12) . .
C30 C29 H29 123.2 . .
C28 C29 H29 123.2 . .
C29 C30 C26 124.2(12) . .
C29 C30 H30 117.9 . .
C26 C30 H30 117.9 . .
O55A S6 O56 98.3(11) . .
O55A S6 O57B 104.4(13) . .
O56 S6 O57B 126.8(13) . .
O55A S6 O57A 126.3(14) . .
O56 S6 O57A 101.1(13) . .
O57B S6 O57A 28.9(13) . .
O55A S6 C28 115.9(11) . .
O56 S6 C28 107.1(8) . .
O57B S6 C28 105.0(10) . .
O57A S6 C28 105.3(11) . .
O55A S6 O55B 24.8(12) . .
O56 S6 O55B 116.8(10) . .
O57B S6 O55B 102.2(13) . .
O57A S6 O55B 130.4(14) . .
C28 S6 O55B 93.4(10) . .
O55B O55A S6 108(3) . .
O55A O55B S6 47(2) . .
O57B O57A S6 67(3) . .
O57A O57B S6 84(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Al1 O4 1.869(7) .
Al1 O11 1.871(7) .
Al1 O5 1.879(6) .
Al1 O22 1.920(6) .
Al1 O25 1.923(7) .
Al1 O3 1.980(7) .
Al2 O1 1.845(6) .
Al2 O15 1.881(6) .
Al2 O27 1.893(8) .
Al2 O23 1.898(7) .
Al2 O38 1.936(7) .
Al2 O8 2.005(7) .
Al3 O17 1.860(7) .
Al3 O22 1.866(7) .
Al3 O19 1.877(7) .
Al3 O16 1.885(7) .
Al3 O31 1.955(7) .
Al3 O3 2.040(6) .
Al4 O17 1.845(6) .
Al4 O33 1.866(7) .
Al4 O25 1.869(7) .
Al4 O14 1.907(7) .
Al4 O39 1.952(8) .
Al4 O3 2.004(7) .
Al5 O33 1.856(7) .
Al5 O20 1.870(7) .
Al5 O26 1.871(8) .
Al5 O14 1.883(7) .
Al5 O37 1.962(7) .
Al5 O2 1.994(7) .
Al6 O4 1.864(7) .
Al6 O9 1.902(6) .
Al6 O24 1.906(7) .
Al6 O12 1.910(6) .
Al6 O32 1.935(7) .
Al6 O28 2.028(7) .
Al7 O5 1.875(7) .
Al7 O6 1.876(7) .
Al7 O11 1.879(6) 2_654
Al7 O9 1.900(7) .
Al7 O13 1.935(7) .
Al7 O28 2.000(6) .
Al8 O12 1.854(7) .
Al8 O21 1.878(7) .
Al8 O27 1.884(7) .
Al8 O35 1.893(7) .
Al8 O10 1.897(6) .
Al8 O8 1.963(7) .
Al9 O1 1.849(7) .
Al9 O21 1.865(7) .
Al9 O19 1.868(7) .
Al9 O16 1.903(7) .
Al9 O30 1.958(6) .
Al9 O8 2.023(6) .
Al10 O20 1.886(7) .
Al10 O18 1.887(7) .
Al10 O6 1.889(7) .
Al10 O7 1.913(7) .
Al10 O29 1.937(7) .
Al10 O2 2.019(6) .
Al11 O26 1.830(7) .
Al11 O23 1.850(7) .
Al11 O15 1.852(7) .
Al11 O18 1.904(7) .
Al11 O34 1.928(7) .
Al11 O2 2.037(7) .
Al12 O7 1.875(7) .
Al12 O13 1.876(7) .
Al12 O10 1.901(6) .
Al12 O36 1.907(7) .
Al12 O24 1.945(7) .
Al12 O28 1.945(7) .
Al13 O2 1.781(6) .
Al13 O28 1.800(7) .
Al13 O3 1.804(6) .
Al13 O8 1.816(6) .
O11 Al7 1.879(6) 2_654
C1 C2 1.319(9) .
C1 C4 1.323(9) .
C1 S1 1.720(12) .
C2 C3 1.340(9) .
C2 H2 0.9300 .
C3 C5 1.313(9) .
C3 C3 1.42(2) 2_566
C4 C5 1.454(19) 2_566
C4 H4 0.9300 .
C5 C4 1.454(19) 2_566
C5 H5 0.9300 .
S1 O40 1.408(7) .
S1 O42 1.430(9) .
S1 O41 1.482(8) .
C6 C7 1.3900 .
C6 C11 1.3900 .
C6 H6 0.9300 .
C7 C8 1.3900 .
C7 S3 1.7639 .
C8 C9 1.3900 .
C8 H8 0.9300 .
C9 C10 1.3900 .
C9 H9 0.9300 .
C10 C11 1.3900 .
C10 C15 1.3900 .
C11 C12 1.3900 .
C12 C13 1.3900 .
C12 H12 0.9300 .
C13 C14 1.3900 .
C13 H13 0.9300 .
C14 C15 1.3900 .
C14 S2 1.7512 .
C15 H15 0.9300 .
S2 O44 1.4361 .
S2 O43 1.4562 .
S2 O45 1.4571 .
S3 O46A 1.3329 .
S3 O47A 1.3435 .
S3 O48 1.4683 .
S3 O46B 1.5579 .
S3 O47B 1.5825 .
S4 O49B 1.477(5) .
S4 O51 1.498(5) .
S4 O49A 1.514(5) .
S4 O50 1.543(5) .
S4 C17 1.787(4) .
C16 C17 1.3900 .
C16 C21 1.3900 .
C16 H16 0.9300 .
C17 C18 1.3900 .
C18 C19 1.3900 .
C18 H18 0.9300 .
C19 C20 1.3900 .
C19 H19 0.9300 .
C20 C21 1.3900 .
C20 C25 1.3900 .
C21 C22 1.3900 .
C22 C23 1.3900 .
C22 H22 0.9300 .
C23 C24 1.3900 .
C23 H23 0.9300 .
C24 C25 1.3900 .
C24 S5 1.7288 .
C25 H25 0.9300 .
S5 O52A 1.1747 .
S5 O53C 1.3103 .
S5 O54C 1.4035 .
S5 O54B 1.4207 .
S5 O53B 1.4921 .
S5 O54A 1.5242 .
S5 O52C 1.6064 .
S5 O52B 1.6208 .
S5 O53A 1.6827 .
O52A O52B 0.6763 .
O52A O54C 1.1240 .
O52A O54A 1.3886 .
O52B O54C 0.8233 .
O52C O53A 0.5586 .
O52C O54B 1.2707 .
O52C O53C 1.6760 .
O52C O54C 1.7764 .
O53A O54C 1.4530 .
O53A O54B 1.7605 .
O53B O53C 0.7079 .
O53B O54B 1.2012 .
O53B O54A 1.5966 .
O53C O54B 0.5499 .
C26 C26 1.389(19) 2_675
C26 C27 1.402(9) .
C26 C30 1.404(8) .
C27 C28 1.453(17) 2_675
C27 H27 0.9300 .
C28 C29 1.403(9) .
C28 C27 1.453(17) 2_675
C28 S6 1.768(14) .
C29 C30 1.401(9) .
C29 H29 0.9300 .
C30 H30 0.9300 .
S6 O55A 1.36(2) .
S6 O56 1.418(14) .
S6 O57B 1.44(2) .
S6 O57A 1.55(3) .
S6 O55B 1.77(3) .
O55A O55B 0.78(3) .
O57A O57B 0.75(3) .
