#------------------------------------------------------------------------------
#$Date: 2023-11-23 11:33:10 +0200 (Thu, 23 Nov 2023) $
#$Revision: 287753 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/02/76/7027672.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_7027672
loop_
_publ_author_name
'Drljaca, Alexander'
'Hardie, Michaele J.'
'Raston, Colin L.'
_publ_section_title
;
 Selective isolation of Keggin ions using self-assembled superanion
 capsules †
;
_journal_issue                   20
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3639
_journal_paper_doi               10.1039/a905436g
_journal_year                    1999
_chemical_formula_sum            'C124 H325 Al26 Na O210 S16'
_chemical_formula_weight         6414.28
_chemical_name_common
;
[Al13O4(OH)36(H2O)12][(sodium-(18-
crown-6)-dihydrate).
bis(p-sulfonatocalix[4]arene)]0.5[p-sulfonatocalix[4]arene](H20)29 
;
_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_method           SHELXL-97
_cell_angle_alpha                117.4770(10)
_cell_angle_beta                 109.0250(10)
_cell_angle_gamma                91.3820(10)
_cell_formula_units_Z            1
_cell_length_a                   17.5361(5)
_cell_length_b                   20.2736(6)
_cell_length_c                   21.7395(6)
_cell_measurement_temperature    123(1)
_cell_volume                     6340.5(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(1)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.055
_diffrn_reflns_av_sigmaI/netI    0.0774
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            44510
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.96
_exptl_absorpt_coefficient_mu    0.36
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.68
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3354
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.487
_refine_diff_density_min         -1.340
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1735
_refine_ls_number_reflns         21506
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.1415
_refine_ls_R_factor_gt           0.0928
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1169P)²+57.8316P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2293
_refine_ls_wR_factor_ref         0.2721
_reflns_number_gt                14135
_reflns_number_total             21506
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            905436Gsup1.cif
_cod_data_source_block           1
_cod_depositor_comments
;

2023-11-21
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_weight         3207.14
_cod_original_formula_units_Z            2
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C62 H162.5 Al13 Na0.50 O105 S8'
_cod_database_code               7027672
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Na1 Na 0.5000 0.0000 0.5000 0.0349(10) Uani 1 2 d S . .
Al1 Al 0.48137(13) 0.27461(12) 0.99864(11) 0.0181(4) Uani 1 1 d . . .
Al2 Al 0.38870(13) 0.22597(12) 0.81733(11) 0.0184(4) Uani 1 1 d . . .
Al3 Al 0.32827(13) 0.12112(12) 0.85770(12) 0.0207(5) Uani 1 1 d . . .
Al4 Al 0.28385(13) 0.26997(12) 0.90288(12) 0.0212(5) Uani 1 1 d . . .
Al5 Al 0.35322(14) 0.38680(12) 1.05675(12) 0.0224(5) Uani 1 1 d . . .
Al6 Al 0.52440(14) 0.46418(12) 1.12612(12) 0.0211(5) Uani 1 1 d . . .
Al7 Al 0.46967(14) 0.36194(13) 1.17050(12) 0.0239(5) Uani 1 1 d . . .
Al8 Al 0.62730(13) 0.41982(12) 1.03974(12) 0.0200(4) Uani 1 1 d . . .
Al9 Al 0.67389(13) 0.27295(12) 0.99886(12) 0.0216(5) Uani 1 1 d . . .
Al10 Al 0.55845(12) 0.29976(11) 0.88521(11) 0.0178(4) Uani 1 1 d . . .
Al11 Al 0.61692(14) 0.17288(12) 1.04100(12) 0.0232(5) Uani 1 1 d . . .
Al12 Al 0.51397(14) 0.21629(13) 1.12706(12) 0.0247(5) Uani 1 1 d . . .
Al13 Al 0.44275(14) 0.09498(13) 0.96984(12) 0.0245(5) Uani 1 1 d . . .
S1 S 0.73264(12) 0.06852(11) 0.76898(11) 0.0300(4) Uani 1 1 d . . .
S2 S 0.84345(11) -0.19121(10) 0.39117(10) 0.0233(4) Uani 1 1 d . . .
S3 S 0.59608(13) 0.10900(13) 0.33615(12) 0.0375(5) Uani 1 1 d . . .
S4 S 0.62874(14) 0.41235(12) 0.71905(12) 0.0332(5) Uani 1 1 d . . .
S5 S -0.25416(15) 0.33982(14) 1.33797(14) 0.0455(6) Uani 1 1 d . . .
S6 S -0.02931(17) 0.45519(17) 1.14369(16) 0.0581(7) Uani 1 1 d . . .
S7 S 0.19772(17) 0.1497(2) 1.06416(16) 0.0655(8) Uani 1 1 d . . .
S8 S -0.05048(15) 0.00655(13) 1.19043(14) 0.0437(5) Uani 1 1 d . . .
C1 C 0.3127(6) 0.0689(6) 0.4972(5) 0.052(3) Uani 1 1 d . . .
H1A H 0.3258 0.0907 0.5506 0.063 Uiso 1 1 calc R . .
H1B H 0.2533 0.0594 0.4723 0.063 Uiso 1 1 calc R . .
C2 C 0.3529(6) 0.1228(5) 0.4834(5) 0.049(2) Uani 1 1 d . . .
H2A H 0.3410 0.1008 0.4302 0.059 Uiso 1 1 calc R . .
H2B H 0.3320 0.1693 0.4999 0.059 Uiso 1 1 calc R . .
C3 C 0.4844(6) 0.1834(6) 0.5068(6) 0.051(2) Uani 1 1 d . . .
H3A H 0.4682 0.2321 0.5206 0.061 Uiso 1 1 calc R . .
H3B H 0.4728 0.1573 0.4535 0.061 Uiso 1 1 calc R . .
C4 C 0.5734(6) 0.1950(5) 0.5494(5) 0.049(2) Uani 1 1 d . . .
H4A H 0.6051 0.2278 0.5412 0.059 Uiso 1 1 calc R . .
H4B H 0.5844 0.2193 0.6026 0.059 Uiso 1 1 calc R . .
C5 C 0.6817(6) 0.1298(6) 0.5636(6) 0.056(3) Uani 1 1 d . . .
H5A H 0.6923 0.1439 0.6152 0.067 Uiso 1 1 calc R . .
H5B H 0.7144 0.1690 0.5636 0.067 Uiso 1 1 calc R . .
C6 C 0.7042(6) 0.0573(7) 0.5263(7) 0.064(3) Uani 1 1 d . . .
H6A H 0.6918 0.0426 0.4743 0.077 Uiso 1 1 calc R . .
H6B H 0.7630 0.0621 0.5501 0.077 Uiso 1 1 calc R . .
C7 C 0.9282(5) 0.1782(4) 0.7328(4) 0.0260(17) Uani 1 1 d . . .
C8 C 0.8805(5) 0.2236(4) 0.7680(4) 0.0244(16) Uani 1 1 d . . .
C9 C 0.8175(5) 0.1879(4) 0.7747(4) 0.0269(17) Uani 1 1 d . . .
H9 H 0.7848 0.2169 0.7982 0.032 Uiso 1 1 calc R . .
C10 C 0.8022(5) 0.1098(4) 0.7472(4) 0.0261(17) Uani 1 1 d . . .
C11 C 0.8471(4) 0.0650(4) 0.7080(4) 0.0238(16) Uani 1 1 d . . .
H11 H 0.8346 0.0125 0.6871 0.029 Uiso 1 1 calc R . .
C12 C 0.9101(4) 0.0979(4) 0.6998(4) 0.0239(16) Uani 1 1 d . . .
C13 C 0.9611(5) 0.0489(4) 0.6585(4) 0.0274(17) Uani 1 1 d . . .
H13A H 1.0161 0.0792 0.6796 0.033 Uiso 1 1 calc R . .
H13B H 0.9662 0.0068 0.6683 0.033 Uiso 1 1 calc R . .
C14 C 0.9284(4) 0.0629(4) 0.5421(4) 0.0225(16) Uani 1 1 d . . .
C15 C 0.9276(4) 0.0168(4) 0.5743(4) 0.0221(16) Uani 1 1 d . . .
C16 C 0.9002(4) -0.0604(4) 0.5268(4) 0.0224(16) Uani 1 1 d . . .
H16 H 0.8999 -0.0923 0.5467 0.027 Uiso 1 1 calc R . .
C17 C 0.8726(4) -0.0919(4) 0.4487(4) 0.0231(16) Uani 1 1 d . . .
C18 C 0.8718(4) -0.0451(4) 0.4185(4) 0.0248(16) Uani 1 1 d . . .
H18 H 0.8525 -0.0659 0.3668 0.030 Uiso 1 1 calc R . .
C19 C 0.8996(4) 0.0328(4) 0.4650(4) 0.0209(15) Uani 1 1 d . . .
C20 C 0.9025(5) 0.0853(4) 0.4328(4) 0.0252(16) Uani 1 1 d . . .
H20A H 0.8923 0.0546 0.3799 0.030 Uiso 1 1 calc R . .
H20B H 0.9573 0.1169 0.4576 0.030 Uiso 1 1 calc R . .
C21 C 0.8607(4) 0.2133(4) 0.4980(4) 0.0193(15) Uani 1 1 d . . .
C22 C 0.8395(4) 0.1362(4) 0.4419(4) 0.0239(16) Uani 1 1 d . . .
C23 C 0.7581(4) 0.1049(4) 0.3939(4) 0.0235(16) Uani 1 1 d . . .
H23 H 0.7430 0.0541 0.3565 0.028 Uiso 1 1 calc R . .
C24 C 0.6979(5) 0.1491(5) 0.4009(4) 0.0273(17) Uani 1 1 d . . .
C25 C 0.7196(4) 0.2249(4) 0.4566(4) 0.0250(16) Uani 1 1 d . . .
H25 H 0.6794 0.2540 0.4608 0.030 Uiso 1 1 calc R . .
C26 C 0.8001(5) 0.2573(4) 0.5058(4) 0.0224(16) Uani 1 1 d . . .
C27 C 0.8223(5) 0.3389(4) 0.5688(4) 0.0260(17) Uani 1 1 d . . .
H27A H 0.8804 0.3589 0.5852 0.031 Uiso 1 1 calc R . .
H27B H 0.7912 0.3692 0.5501 0.031 Uiso 1 1 calc R . .
C28 C 0.8556(5) 0.3272(4) 0.6859(4) 0.0270(17) Uani 1 1 d . . .
C29 C 0.8046(5) 0.3466(4) 0.6351(4) 0.0276(17) Uani 1 1 d . . .
C30 C 0.7337(5) 0.3718(4) 0.6462(4) 0.0255(16) Uani 1 1 d . . .
H30 H 0.6982 0.3847 0.6130 0.031 Uiso 1 1 calc R . .
C31 C 0.7164(5) 0.3776(4) 0.7059(4) 0.0266(17) Uani 1 1 d . . .
C32 C 0.7688(5) 0.3580(4) 0.7556(4) 0.0264(17) Uani 1 1 d . . .
H32 H 0.7565 0.3622 0.7956 0.032 Uiso 1 1 calc R . .
C33 C 0.8386(5) 0.3324(4) 0.7465(4) 0.0247(16) Uani 1 1 d . . .
C34 C 0.8952(5) 0.3083(4) 0.7989(4) 0.0288(17) Uani 1 1 d . . .
H34A H 0.9521 0.3266 0.8092 0.035 Uiso 1 1 calc R . .
H34B H 0.8875 0.3322 0.8461 0.035 Uiso 1 1 calc R . .
C35 C 0.0249(5) 0.3861(5) 1.4304(4) 0.0334(19) Uani 1 1 d . . .
C36 C -0.0197(5) 0.3221(5) 1.4200(4) 0.035(2) Uani 1 1 d . . .
C37 C -0.1047(5) 0.3091(5) 1.3917(5) 0.037(2) Uani 1 1 d . . .
H37 H -0.1350 0.2665 1.3851 0.044 Uiso 1 1 calc R . .
C38 C -0.1452(5) 0.3590(5) 1.3730(5) 0.037(2) Uani 1 1 d . . .
C39 C -0.0998(6) 0.4222(5) 1.3821(5) 0.040(2) Uani 1 1 d . . .
H39 H -0.1275 0.4552 1.3690 0.047 Uiso 1 1 calc R . .
C40 C -0.0142(5) 0.4374(4) 1.4101(5) 0.0347(19) Uani 1 1 d . . .
C41 C 0.0338(6) 0.5046(5) 1.4160(5) 0.044(2) Uani 1 1 d . . .
H41A H -0.0007 0.5416 1.4172 0.053 Uiso 1 1 calc R . .
H41B H 0.0815 0.5286 1.4628 0.053 Uiso 1 1 calc R . .
C42 C 0.1404(6) 0.4666(5) 1.3565(6) 0.046(2) Uani 1 1 d . . .
C43 C 0.0622(6) 0.4830(5) 1.3522(5) 0.043(2) Uani 1 1 d . . .
C44 C 0.0110(6) 0.4794(5) 1.2856(5) 0.045(2) Uani 1 1 d . . .
H44 H -0.0409 0.4911 1.2808 0.054 Uiso 1 1 calc R . .
C45 C 0.0370(5) 0.4587(5) 1.2273(5) 0.042(2) Uani 1 1 d . . .
C46 C 0.1130(6) 0.4399(5) 1.2314(6) 0.047(2) Uani 1 1 d . . .
H46 H 0.1286 0.4254 1.1908 0.056 Uiso 1 1 calc R . .
C47 C 0.1662(6) 0.4427(6) 1.2963(6) 0.049(2) Uani 1 1 d . . .
C48 C 0.2476(6) 0.4201(6) 1.3001(7) 0.055(3) Uani 1 1 d . . .
H48A H 0.2855 0.4459 1.3521 0.066 Uiso 1 1 calc R . .
H48B H 0.2699 0.4372 1.2733 0.066 Uiso 1 1 calc R . .
C49 C 0.2486(5) 0.3019(5) 1.3125(5) 0.040(2) Uani 1 1 d . . .
C50 C 0.2426(6) 0.3360(6) 1.2677(6) 0.049(3) Uani 1 1 d . . .
C51 C 0.2282(6) 0.2873(7) 1.1913(6) 0.055(3) Uani 1 1 d . . .
H51 H 0.2235 0.3081 1.1603 0.065 Uiso 1 1 calc R . .
C52 C 0.2210(6) 0.2099(6) 1.1614(6) 0.052(3) Uani 1 1 d . . .
C53 C 0.2257(5) 0.1776(6) 1.2063(5) 0.045(2) Uani 1 1 d . . .
H53 H 0.2195 0.1252 1.1858 0.054 Uiso 1 1 calc R . .
C54 C 0.2394(5) 0.2228(5) 1.2809(5) 0.039(2) Uani 1 1 d . . .
C55 C 0.2413(5) 0.1847(5) 1.3278(5) 0.040(2) Uani 1 1 d . . .
H55A H 0.2602 0.1375 1.3076 0.048 Uiso 1 1 calc R . .
H55B H 0.2798 0.2177 1.3790 0.048 Uiso 1 1 calc R . .
C56 C 0.1311(5) 0.2228(5) 1.3826(5) 0.0328(19) Uani 1 1 d . . .
C57 C 0.1557(5) 0.1685(5) 1.3275(5) 0.034(2) Uani 1 1 d . . .
C58 C 0.1014(5) 0.1025(5) 1.2713(5) 0.0333(19) Uani 1 1 d . . .
H58 H 0.1180 0.0663 1.2353 0.040 Uiso 1 1 calc R . .
C59 C 0.0207(5) 0.0887(5) 1.2673(5) 0.037(2) Uani 1 1 d . . .
C60 C -0.0033(5) 0.1422(5) 1.3223(5) 0.0331(19) Uani 1 1 d . . .
H60 H -0.0566 0.1329 1.3200 0.040 Uiso 1 1 calc R . .
C61 C 0.0511(5) 0.2092(5) 1.3806(5) 0.034(2) Uani 1 1 d . . .
C62 C 0.0230(5) 0.2668(5) 1.4402(5) 0.035(2) Uani 1 1 d . . .
H62A H -0.0143 0.2394 1.4492 0.043 Uiso 1 1 calc R . .
H62B H 0.0708 0.2954 1.4866 0.043 Uiso 1 1 calc R . .
O1 O 0.3400(3) -0.0003(4) 0.4700(3) 0.0413(15) Uani 1 1 d . . .
O2 O 0.4399(4) 0.1391(3) 0.5240(3) 0.0401(14) Uani 1 1 d . . .
O3 O 0.5973(4) 0.1231(4) 0.5253(3) 0.0439(15) Uani 1 1 d . . .
O4 O 0.5253(3) 0.0241(3) 0.6226(3) 0.0297(12) Uani 1 1 d . . .
O5 O 0.9974(3) 0.2076(3) 0.7303(3) 0.0294(12) Uani 1 1 d . . .
H5 H 1.0050 0.2541 0.7522 0.044 Uiso 1 1 calc R . .
O6 O 0.9581(3) 0.1383(3) 0.5828(3) 0.0270(11) Uani 1 1 d . . .
H6 H 0.9740 0.1518 0.6275 0.041 Uiso 1 1 calc R . .
O7 O 0.9393(3) 0.2508(3) 0.5465(3) 0.0251(11) Uani 1 1 d . . .
H7 H 0.9707 0.2213 0.5383 0.038 Uiso 1 1 calc R . .
O8 O 0.9263(3) 0.3035(3) 0.6808(3) 0.0324(13) Uani 1 1 d . . .
H8 H 0.9320 0.3024 0.6444 0.049 Uiso 1 1 calc R . .
O9 O 0.7834(4) 0.0444(4) 0.8205(3) 0.0442(15) Uani 1 1 d . . .
O10 O 0.6775(3) 0.0031(3) 0.7001(3) 0.0369(13) Uani 1 1 d . . .
O11 O 0.6890(4) 0.1262(3) 0.8022(4) 0.0452(16) Uani 1 1 d . . .
O12 O 0.8459(3) -0.2077(3) 0.3193(3) 0.0277(12) Uani 1 1 d . . .
O13 O 0.7596(3) -0.2132(3) 0.3847(3) 0.0267(11) Uani 1 1 d . . .
O14 O 0.9011(3) -0.2235(3) 0.4294(3) 0.0254(11) Uani 1 1 d . . .
O15 O 0.5907(4) 0.1108(4) 0.2687(3) 0.0422(15) Uani 1 1 d . . .
O16 O 0.5436(4) 0.1561(5) 0.3704(4) 0.064(2) Uani 1 1 d . . .
O17 O 0.5791(4) 0.0319(4) 0.3221(4) 0.0572(19) Uani 1 1 d . . .
O18 O 0.5594(4) 0.3652(5) 0.6502(4) 0.069(2) Uani 1 1 d . . .
O19 O 0.6235(3) 0.4085(3) 0.7832(3) 0.0301(12) Uani 1 1 d . . .
O20 O 0.6415(5) 0.4897(4) 0.7340(4) 0.063(2) Uani 1 1 d . . .
O21 O 0.1086(4) 0.4014(4) 1.4625(3) 0.0454(15) Uani 1 1 d . . .
H21 H 0.1273 0.4404 1.4649 0.068 Uiso 1 1 calc R . .
O22 O 0.1932(4) 0.4760(4) 1.4243(4) 0.0620(19) Uani 1 1 d . . .
H22 H 0.2376 0.4667 1.4217 0.093 Uiso 1 1 calc R . .
O23 O 0.2662(4) 0.3469(4) 1.3861(4) 0.0496(16) Uani 1 1 d . . .
H23A H 0.2700 0.3914 1.3961 0.074 Uiso 1 1 calc R . .
O24 O 0.1848(4) 0.2884(4) 1.4379(4) 0.0489(16) Uani 1 1 d . . .
H24 H 0.1626 0.3145 1.4662 0.073 Uiso 1 1 calc R . .
O25 O -0.2819(5) 0.2622(5) 1.2830(6) 0.110(4) Uani 1 1 d . . .
O26 O -0.2783(6) 0.3503(7) 1.4003(6) 0.111(4) Uani 1 1 d . . .
O27 O -0.2816(5) 0.3908(6) 1.3130(6) 0.103(4) Uani 1 1 d . . .
O28 O 0.0046(5) 0.4176(7) 1.0886(5) 0.110(4) Uani 1 1 d . . .
O29 O -0.1093(5) 0.4255(5) 1.1309(5) 0.078(2) Uani 1 1 d . . .
O30 O -0.0231(7) 0.5344(5) 1.1589(6) 0.104(3) Uani 1 1 d . . .
O31 O 0.1138(6) 0.1459(7) 1.0274(5) 0.118(4) Uani 1 1 d . . .
O32 O 0.2551(4) 0.1838(4) 1.0460(4) 0.0508(17) Uani 1 1 d . . .
O33 O 0.2085(6) 0.0728(4) 1.0518(5) 0.083(3) Uani 1 1 d . . .
O34 O -0.0982(4) -0.0218(4) 1.2193(4) 0.0539(18) Uani 1 1 d . . .
O35 O -0.0008(5) -0.0460(4) 1.1598(5) 0.074(2) Uani 1 1 d . . .
O36 O -0.0997(5) 0.0306(4) 1.1405(4) 0.0605(19) Uani 1 1 d . . .
O37 O 0.5085(3) 0.2042(3) 1.0274(3) 0.0207(10) Uani 1 1 d . . .
O38 O 0.4736(4) 0.3856(3) 1.2687(3) 0.0377(14) Uani 1 1 d . . .
O39 O 0.2536(3) 0.0236(3) 0.7907(3) 0.0292(12) Uani 1 1 d . . .
O40 O 0.3978(3) -0.0100(3) 0.9300(3) 0.0320(13) Uani 1 1 d . . .
O41 O 0.4539(3) 0.1187(3) 1.0648(3) 0.0279(12) Uani 1 1 d . . .
O42 O 0.2565(3) 0.4304(3) 1.0596(3) 0.0366(13) Uani 1 1 d . . .
O43 O 0.7164(3) 0.1329(3) 1.0568(3) 0.0322(13) Uani 1 1 d . . .
O44 O 0.1771(3) 0.2952(3) 0.8781(3) 0.0316(12) Uani 1 1 d . . .
O45 O 0.5500(3) 0.0758(3) 0.9852(3) 0.0262(11) Uani 1 1 d . . .
O46 O 0.5717(3) 0.5735(3) 1.1884(3) 0.0301(12) Uani 1 1 d . . .
O47 O 0.5679(3) 0.3098(3) 0.9839(3) 0.0190(10) Uani 1 1 d . . .
O48 O 0.3668(3) 0.3855(3) 1.1436(3) 0.0250(11) Uani 1 1 d . . .
O49 O 0.6976(3) 0.5171(3) 1.0798(3) 0.0265(11) Uani 1 1 d . . .
O50 O 0.5664(3) 0.2961(3) 0.7977(3) 0.0232(11) Uani 1 1 d . . .
O51 O 0.2893(3) 0.2898(3) 0.9957(3) 0.0257(11) Uani 1 1 d . . .
O52 O 0.3704(3) 0.2132(3) 0.7200(3) 0.0221(11) Uani 1 1 d . . .
O53 O 0.6266(3) 0.1725(3) 0.9587(3) 0.0257(11) Uani 1 1 d . . .
O54 O 0.4913(3) 0.2046(3) 0.8265(3) 0.0200(10) Uani 1 1 d . . .
O55 O 0.4246(3) 0.2611(3) 1.1303(3) 0.0263(11) Uani 1 1 d . . .
O56 O 0.5260(3) 0.4597(3) 1.2094(3) 0.0238(11) Uani 1 1 d . . .
O57 O 0.6129(3) 0.1851(3) 1.1290(3) 0.0234(11) Uani 1 1 d . . .
O58 O 0.5299(3) 0.4570(3) 1.0382(3) 0.0240(11) Uani 1 1 d . . .
O59 O 0.2386(3) 0.1677(3) 0.8560(3) 0.0248(11) Uani 1 1 d . . .
O60 O 0.7180(3) 0.3750(3) 1.0490(3) 0.0241(11) Uani 1 1 d . . .
O61 O 0.4222(3) 0.0816(3) 0.8749(3) 0.0232(11) Uani 1 1 d . . .
O62 O 0.2902(3) 0.2614(3) 0.8145(3) 0.0196(10) Uani 1 1 d . . .
O63 O 0.6766(3) 0.2726(3) 1.0863(3) 0.0252(11) Uani 1 1 d . . .
O64 O 0.6266(3) 0.4407(3) 1.1315(3) 0.0229(11) Uani 1 1 d . . .
O65 O 0.5644(3) 0.3198(3) 1.1778(3) 0.0287(12) Uani 1 1 d . . .
O66 O 0.4534(3) 0.3253(3) 0.8700(3) 0.0190(10) Uani 1 1 d . . .
O67 O 0.5274(3) 0.2118(3) 1.2169(3) 0.0344(13) Uani 1 1 d . . .
O68 O 0.4183(3) 0.4848(3) 1.1036(3) 0.0223(11) Uani 1 1 d . . .
O69 O 0.6135(3) 0.4003(3) 0.9440(3) 0.0206(10) Uani 1 1 d . . .
O70 O 0.3418(3) 0.3703(3) 0.9614(3) 0.0230(11) Uani 1 1 d . . .
O71 O 0.3898(3) 0.2315(2) 0.9113(2) 0.0173(10) Uani 1 1 d . . .
O72 O 0.6562(3) 0.2645(3) 0.9059(3) 0.0195(10) Uani 1 1 d . . .
O73 O 0.4616(3) 0.3551(3) 1.0715(3) 0.0197(10) Uani 1 1 d . . .
O74 O 0.3413(3) 0.1209(3) 0.9454(3) 0.0236(11) Uani 1 1 d . . .
O75 O 0.3367(3) 0.1259(3) 0.7769(3) 0.0207(10) Uani 1 1 d . . .
O76 O 0.7815(3) 0.2492(3) 1.0121(3) 0.0363(13) Uani 1 1 d . . .
O100 O 0.8309(4) 0.1543(4) 1.1834(4) 0.0588(19) Uani 1 1 d . . .
O101 O 0.8659(5) -0.3790(4) 0.3161(4) 0.067(2) Uani 1 1 d . . .
O102 O 0.3708(5) 0.0339(4) 1.1042(4) 0.0337(18) Uani 0.70 1 d P A 1
O10A O 0.4487(12) 0.0418(10) 1.1375(10) 0.036(4) Uani 0.30 1 d P B 2
O103 O 0.1926(4) 0.5006(5) 0.9843(5) 0.069(2) Uani 1 1 d . . .
O104 O 0.1005(4) 0.3518(5) 0.7927(4) 0.063(2) Uani 1 1 d . . .
O105 O -0.0822(5) 0.0146(4) 1.0319(4) 0.067(2) Uani 1 1 d . . .
O106 O 0.6158(4) -0.0995(4) 0.7455(4) 0.0604(19) Uani 1 1 d . . .
O107 O 0.2904(4) -0.1010(3) 0.7864(3) 0.0452(15) Uani 1 1 d . . .
O108 O 0.7260(4) 0.6224(3) 1.2170(3) 0.0424(14) Uani 1 1 d . . .
O109 O 0.4899(3) 0.1674(3) 0.6671(3) 0.0267(11) Uani 1 1 d . . .
O110 O 0.2143(4) 0.6428(5) 1.0817(4) 0.066(2) Uani 1 1 d . . .
O111 O -0.1583(5) 0.3421(5) 1.1878(4) 0.073(2) Uani 1 1 d . . .
O112 O 0.4304(5) 0.2697(4) 1.2910(4) 0.0614(19) Uani 1 1 d . . .
O113 O 0.7746(5) -0.5294(5) 0.2524(4) 0.073(2) Uani 1 1 d . . .
O114 O 0.8162(6) 0.1134(5) 0.9737(5) 0.078(2) Uani 1 1 d . . .
O115 O 0.8988(5) 0.2867(5) 0.9734(5) 0.080(2) Uani 1 1 d . . .
O116 O 0.2723(5) 0.3206(5) 1.5781(5) 0.079(2) Uani 1 1 d . . .
O117 O 0.5707(5) 0.6677(5) 1.3242(5) 0.075(2) Uani 1 1 d . . .
O118 O 0.0354(9) 0.4552(8) 0.9671(9) 0.157(5) Uani 1 1 d . . .
O119 O 0.0101(9) 0.1952(8) 0.9363(8) 0.061(4) Uani 0.50 1 d P C 1
O19A O 0.0818(12) 0.1958(13) 0.8967(12) 0.114(7) Uani 0.50 1 d P D 2
O120 O 0.5087(10) 0.5207(8) 1.3939(7) 0.173(7) Uani 1 1 d . . .
O121 O -0.0214(9) 0.1482(12) 1.0853(10) 0.194(8) Uani 1 1 d . . .
O122 O -0.0566(9) 0.0024(9) 0.9265(7) 0.169(6) Uani 1 1 d . . .
O123 O 0.0958(9) 0.3325(8) 0.9657(8) 0.057(4) Uani 0.50 1 d P E 1
O12A O 0.1250(14) 0.3555(14) 1.0509(14) 0.123(8) Uani 0.50 1 d P F 2
O124 O 0.5123(11) 0.3029(8) 1.4318(6) 0.184(8) Uani 1 1 d . . .
O125 O 0.3357(7) 0.4723(6) 1.6531(6) 0.118(4) Uani 1 1 d . . .
O126 O -0.0416(7) 0.2686(6) 1.2276(6) 0.122(4) Uani 1 1 d . . .
O127 O 0.6382(12) 0.4048(13) 1.4801(9) 0.108(8) Uani 0.50 1 d P . .
O128 O 0.4104(11) 0.4584(9) 1.4684(9) 0.077(5) Uani 0.50 1 d P . .
O129 O 0.5447(3) 0.0731(3) 0.8033(3) 0.0282(12) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
Na Na 0.0362 0.0249 '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'
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 Na1 O4 179.998(1) 2_656 .
O4 Na1 O1 92.42(17) 2_656 2_656
O4 Na1 O1 87.58(17) . 2_656
O4 Na1 O1 87.58(17) 2_656 .
O4 Na1 O1 92.42(17) . .
O1 Na1 O1 180.0 2_656 .
O4 Na1 O3 102.27(18) 2_656 2_656
O4 Na1 O3 77.73(18) . 2_656
O1 Na1 O3 117.83(19) 2_656 2_656
O1 Na1 O3 62.17(19) . 2_656
O4 Na1 O3 77.73(18) 2_656 .
O4 Na1 O3 102.26(18) . .
O1 Na1 O3 62.17(19) 2_656 .
O1 Na1 O3 117.83(19) . .
O3 Na1 O3 180.0 2_656 .
O4 Na1 O2 93.84(16) 2_656 2_656
O4 Na1 O2 86.16(16) . 2_656
O1 Na1 O2 59.87(18) 2_656 2_656
O1 Na1 O2 120.13(18) . 2_656
O3 Na1 O2 59.12(18) 2_656 2_656
O3 Na1 O2 120.88(18) . 2_656
O4 Na1 O2 86.17(16) 2_656 .
O4 Na1 O2 93.83(16) . .
O1 Na1 O2 120.13(18) 2_656 .
O1 Na1 O2 59.87(18) . .
O3 Na1 O2 120.88(18) 2_656 .
O3 Na1 O2 59.12(18) . .
O2 Na1 O2 179.997(1) 2_656 .
O73 Al1 O37 110.2(2) . .
O73 Al1 O71 110.0(2) . .
O37 Al1 O71 109.7(2) . .
O73 Al1 O47 107.8(2) . .
O37 Al1 O47 109.7(2) . .
O71 Al1 O47 109.4(2) . .
O54 Al2 O75 94.6(2) . .
O54 Al2 O62 172.5(2) . .
O75 Al2 O62 92.9(2) . .
O54 Al2 O66 79.7(2) . .
O75 Al2 O66 171.1(2) . .
O62 Al2 O66 92.8(2) . .
O54 Al2 O52 90.2(2) . .
O75 Al2 O52 92.4(2) . .
O62 Al2 O52 90.2(2) . .
O66 Al2 O52 94.5(2) . .
O54 Al2 O71 96.5(2) . .
O75 Al2 O71 81.7(2) . .
O62 Al2 O71 83.8(2) . .
O66 Al2 O71 92.1(2) . .
O52 Al2 O71 171.3(2) . .
O54 Al2 Al10 38.92(16) . .
O75 Al2 Al10 132.47(17) . .
O62 Al2 Al10 133.60(18) . .
O66 Al2 Al10 40.95(14) . .
O52 Al2 Al10 96.19(17) . .
O71 Al2 Al10 92.51(15) . .
O54 Al2 Al4 139.98(17) . .
O75 Al2 Al4 86.91(16) . .
O62 Al2 Al4 39.78(14) . .
O66 Al2 Al4 93.11(16) . .
O52 Al2 Al4 129.71(17) . .
O71 Al2 Al4 44.02(14) . .
Al10 Al2 Al4 120.48(9) . .
O54 Al2 Al3 98.63(16) . .
O75 Al2 Al3 37.71(15) . .
O62 Al2 Al3 86.86(15) . .
O66 Al2 Al3 135.97(17) . .
O52 Al2 Al3 129.56(18) . .
O71 Al2 Al3 44.03(14) . .
Al10 Al2 Al3 121.21(9) . .
Al4 Al2 Al3 60.12(7) . .
O74 Al3 O59 94.9(2) . .
O74 Al3 O61 77.3(2) . .
O59 Al3 O61 171.3(2) . .
O74 Al3 O75 169.2(2) . .
O59 Al3 O75 93.5(2) . .
O61 Al3 O75 93.9(2) . .
O74 Al3 O39 96.4(2) . .
O59 Al3 O39 89.4(2) . .
O61 Al3 O39 95.1(2) . .
O75 Al3 O39 90.5(2) . .
O74 Al3 O71 94.2(2) . .
O59 Al3 O71 81.3(2) . .
O61 Al3 O71 95.5(2) . .
O75 Al3 O71 80.3(2) . .
O39 Al3 O71 166.4(2) . .
O74 Al3 Al13 38.67(16) . .
O59 Al3 Al13 132.53(18) . .
O61 Al3 Al13 39.15(15) . .
O75 Al3 Al13 131.55(18) . .
O39 Al3 Al13 102.38(17) . .
O71 Al3 Al13 91.23(15) . .
O74 Al3 Al4 96.15(17) . .
O59 Al3 Al4 37.67(16) . .
O61 Al3 Al4 138.49(19) . .
O75 Al3 Al4 86.29(16) . .
O39 Al3 Al4 126.36(18) . .
O71 Al3 Al4 43.60(13) . .
Al13 Al3 Al4 119.12(10) . .
O74 Al3 Al2 136.21(19) . .
O59 Al3 Al2 85.67(16) . .
O61 Al3 Al2 97.37(17) . .
O75 Al3 Al2 37.84(16) . .
O39 Al3 Al2 127.36(17) . .
O71 Al3 Al2 42.46(13) . .
Al13 Al3 Al2 118.97(9) . .
Al4 Al3 Al2 59.31(7) . .
O51 Al4 O59 94.7(2) . .
O51 Al4 O70 79.4(2) . .
O59 Al4 O70 170.8(2) . .
O51 Al4 O62 172.1(3) . .
O59 Al4 O62 92.4(2) . .
O70 Al4 O62 93.1(2) . .
O51 Al4 O44 92.8(2) . .
O59 Al4 O44 92.4(2) . .
O70 Al4 O44 94.9(2) . .
O62 Al4 O44 90.2(2) . .
O51 Al4 O71 94.9(2) . .
O59 Al4 O71 82.2(2) . .
O70 Al4 O71 91.3(2) . .
O62 Al4 O71 82.76(19) . .
O44 Al4 O71 170.9(2) . .
O51 Al4 Al5 39.12(17) . .
O59 Al4 Al5 132.90(18) . .
O70 Al4 Al5 40.43(15) . .
O62 Al4 Al5 133.20(18) . .
O44 Al4 Al5 97.55(19) . .
O71 Al4 Al5 91.53(15) . .
O51 Al4 Al2 137.55(18) . .
O59 Al4 Al2 86.88(17) . .
O70 Al4 Al2 92.71(16) . .
O62 Al4 Al2 39.58(14) . .
O44 Al4 Al2 129.56(18) . .
O71 Al4 Al2 43.18(13) . .
Al5 Al4 Al2 119.11(9) . .
O51 Al4 Al3 96.52(17) . .
O59 Al4 Al3 37.81(16) . .
O70 Al4 Al3 135.27(17) . .
O62 Al4 Al3 87.11(16) . .
O44 Al4 Al3 129.8(2) . .
O71 Al4 Al3 44.35(14) . .
Al5 Al4 Al3 119.91(9) . .
Al2 Al4 Al3 60.57(7) . .
O48 Al5 O51 93.7(2) . .
O48 Al5 O70 169.9(2) . .
O51 Al5 O70 78.6(2) . .
O48 Al5 O68 96.1(2) . .
O51 Al5 O68 170.1(2) . .
O70 Al5 O68 91.4(2) . .
O48 Al5 O42 90.8(2) . .
O51 Al5 O42 91.5(3) . .
O70 Al5 O42 96.0(2) . .
O68 Al5 O42 89.8(2) . .
O48 Al5 O73 83.0(2) . .
O51 Al5 O73 96.0(2) . .
O70 Al5 O73 91.2(2) . .
O68 Al5 O73 83.8(2) . .
O42 Al5 O73 170.5(3) . .
O48 Al5 Al4 131.78(19) . .
O51 Al5 Al4 38.87(15) . .
O70 Al5 Al4 39.87(16) . .
O68 Al5 Al4 131.18(17) . .
O42 Al5 Al4 97.29(19) . .
O73 Al5 Al4 92.17(16) . .
O48 Al5 Al6 87.82(18) . .
O51 Al5 Al6 139.94(18) . .
O70 Al5 Al6 93.77(18) . .
O68 Al5 Al6 39.45(15) . .
O42 Al5 Al6 128.6(2) . .
O73 Al5 Al6 44.45(15) . .
Al4 Al5 Al6 120.91(9) . .
O48 Al5 Al7 38.25(16) . .
O51 Al5 Al7 98.30(17) . .
O70 Al5 Al7 135.69(17) . .
O68 Al5 Al7 88.58(16) . .
O42 Al5 Al7 128.30(18) . .
O73 Al5 Al7 44.79(14) . .
Al4 Al5 Al7 121.39(9) . .
Al6 Al5 Al7 60.34(7) . .
O56 Al6 O64 95.9(2) . .
O56 Al6 O68 94.1(2) . .
O64 Al6 O68 169.8(2) . .
O56 Al6 O58 172.0(2) . .
O64 Al6 O58 77.9(2) . .
O68 Al6 O58 92.0(2) . .
O56 Al6 O46 90.3(2) . .
O64 Al6 O46 92.2(2) . .
O68 Al6 O46 89.9(2) . .
O58 Al6 O46 94.9(2) . .
O56 Al6 O73 82.7(2) . .
O64 Al6 O73 95.9(2) . .
O68 Al6 O73 83.2(2) . .
O58 Al6 O73 92.9(2) . .
O46 Al6 O73 169.8(2) . .
O56 Al6 Al8 133.13(18) . .
O64 Al6 Al8 38.50(15) . .
O68 Al6 Al8 131.27(17) . .
O58 Al6 Al8 39.91(15) . .
O46 Al6 Al8 99.41(18) . .
O73 Al6 Al8 90.79(15) . .
O56 Al6 Al5 86.19(18) . .
O64 Al6 Al5 138.89(19) . .
O68 Al6 Al5 39.75(16) . .
O58 Al6 Al5 95.21(18) . .
O46 Al6 Al5 128.86(18) . .
O73 Al6 Al5 43.52(14) . .
Al8 Al6 Al5 119.45(9) . .
O56 Al6 Al7 38.08(17) . .
O64 Al6 Al7 97.98(17) . .
O68 Al6 Al7 88.52(16) . .
O58 Al6 Al7 137.14(19) . .
O46 Al6 Al7 128.01(17) . .
O73 Al6 Al7 44.62(14) . .
Al8 Al6 Al7 119.65(9) . .
Al5 Al6 Al7 60.01(7) . .
O55 Al7 O48 92.4(2) . .
O55 Al7 O56 173.4(2) . .
O48 Al7 O56 93.7(2) . .
O55 Al7 O65 78.7(2) . .
O48 Al7 O65 168.0(3) . .
O56 Al7 O65 94.9(2) . .
O55 Al7 O38 91.8(2) . .
O48 Al7 O38 93.1(2) . .
O56 Al7 O38 90.6(2) . .
O65 Al7 O38 95.2(2) . .
O55 Al7 O73 96.3(2) . .
O48 Al7 O73 81.1(2) . .
O56 Al7 O73 82.0(2) . .
O65 Al7 O73 91.8(2) . .
O38 Al7 O73 170.2(2) . .
O55 Al7 Al12 38.66(16) . .
O48 Al7 Al12 129.7(2) . .
O56 Al7 Al12 134.80(19) . .
O65 Al7 Al12 40.34(17) . .
O38 Al7 Al12 98.12(19) . .
O73 Al7 Al12 91.63(15) . .
O55 Al7 Al5 97.43(18) . .
O48 Al7 Al5 37.85(15) . .
O56 Al7 Al5 85.74(17) . .
O65 Al7 Al5 134.70(18) . .
O38 Al7 Al5 130.1(2) . .
O73 Al7 Al5 43.33(14) . .
Al12 Al7 Al5 119.03(10) . .
O55 Al7 Al6 140.03(18) . .
O48 Al7 Al6 86.92(17) . .
O56 Al7 Al6 37.89(15) . .
O65 Al7 Al6 94.71(18) . .
O38 Al7 Al6 128.2(2) . .
O73 Al7 Al6 44.08(14) . .
Al12 Al7 Al6 120.97(9) . .
Al5 Al7 Al6 59.65(7) . .
O64 Al8 O60 94.3(2) . .
O64 Al8 O69 172.4(2) . .
O60 Al8 O69 92.9(2) . .
O64 Al8 O58 78.1(2) . .
O60 Al8 O58 170.2(2) . .
O69 Al8 O58 94.5(2) . .
O64 Al8 O49 93.8(2) . .
O60 Al8 O49 90.9(2) . .
O69 Al8 O49 88.6(2) . .
O58 Al8 O49 95.7(2) . .
O64 Al8 O47 95.9(2) . .
O60 Al8 O47 81.0(2) . .
O69 Al8 O47 82.7(2) . .
O58 Al8 O47 93.5(2) . .
O49 Al8 O47 167.8(2) . .
O64 Al8 Al6 38.62(16) . .
O60 Al8 Al6 131.46(17) . .
O69 Al8 Al6 133.78(17) . .
O58 Al8 Al6 39.99(15) . .
O49 Al8 Al6 101.01(17) . .
O47 Al8 Al6 91.20(15) . .
O64 Al8 Al10 139.38(19) . .
O60 Al8 Al10 86.55(17) . .
O69 Al8 Al10 38.70(16) . .
O58 Al8 Al10 95.21(18) . .
O49 Al8 Al10 126.81(17) . .
O47 Al8 Al10 44.04(14) . .
Al6 Al8 Al10 119.75(9) . .
O64 Al8 Al9 97.20(17) . .
O60 Al8 Al9 37.58(17) . .
O69 Al8 Al9 86.99(16) . .
O58 Al8 Al9 136.52(18) . .
O49 Al8 Al9 127.77(18) . .
O47 Al8 Al9 43.47(13) . .
Al6 Al8 Al9 118.78(9) . .
Al10 Al8 Al9 60.49(7) . .
O60 Al9 O53 172.9(2) . .
O60 Al9 O72 92.4(2) . .
O53 Al9 O72 94.2(2) . .
O60 Al9 O63 93.6(2) . .
O53 Al9 O63 79.6(2) . .
O72 Al9 O63 171.8(2) . .
O60 Al9 O76 91.3(2) . .
O53 Al9 O76 91.0(2) . .
O72 Al9 O76 93.7(2) . .
O63 Al9 O76 91.7(2) . .
O60 Al9 O47 82.0(2) . .
O53 Al9 O47 96.2(2) . .
O72 Al9 O47 82.0(2) . .
O63 Al9 O47 93.3(2) . .
O76 Al9 O47 171.9(2) . .
O60 Al9 Al11 133.65(18) . .
O53 Al9 Al11 39.32(16) . .
O72 Al9 Al11 132.43(18) . .
O63 Al9 Al11 40.63(16) . .
O76 Al9 Al11 95.87(19) . .
O47 Al9 Al11 92.05(15) . .
O60 Al9 Al8 38.05(16) . .
O53 Al9 Al8 139.81(19) . .
O72 Al9 Al8 86.17(16) . .
O63 Al9 Al8 95.13(17) . .
O76 Al9 Al8 129.2(2) . .
O47 Al9 Al8 44.00(15) . .
Al11 Al9 Al8 120.91(9) . .
O60 Al9 Al10 85.90(17) . .
O53 Al9 Al10 97.56(18) . .
O72 Al9 Al10 38.70(14) . .
O63 Al9 Al10 136.33(18) . .
O76 Al9 Al10 131.94(19) . .
O47 Al9 Al10 43.33(14) . .
Al11 Al9 Al10 119.99(10) . .
Al8 Al9 Al10 59.36(7) . .
O54 Al10 O69 172.5(2) . .
O54 Al10 O72 94.8(2) . .
O69 Al10 O72 92.6(2) . .
O54 Al10 O66 79.4(2) . .
O69 Al10 O66 93.1(2) . .
O72 Al10 O66 170.4(2) . .
O54 Al10 O50 90.0(2) . .
O69 Al10 O50 91.3(2) . .
O72 Al10 O50 92.0(2) . .
O66 Al10 O50 95.6(2) . .
O54 Al10 O47 96.1(2) . .
O69 Al10 O47 83.5(2) . .
O72 Al10 O47 81.77(19) . .
O66 Al10 O47 91.2(2) . .
O50 Al10 O47 171.6(2) . .
O54 Al10 Al2 38.74(15) . .
O69 Al10 Al2 133.77(17) . .
O72 Al10 Al2 132.32(18) . .
O66 Al10 Al2 40.91(15) . .
O50 Al10 Al2 96.70(17) . .
O47 Al10 Al2 91.63(15) . .
O54 Al10 Al8 140.03(17) . .
O69 Al10 Al8 38.97(15) . .
O72 Al10 Al8 86.75(16) . .
O66 Al10 Al8 92.78(16) . .
O50 Al10 Al8 129.95(18) . .
O47 Al10 Al8 44.49(14) . .
Al2 Al10 Al8 120.27(9) . .
O54 Al10 Al9 97.94(16) . .
O69 Al10 Al9 86.89(16) . .
O72 Al10 Al9 38.55(14) . .
O66 Al10 Al9 134.17(16) . .
O50 Al10 Al9 130.24(17) . .
O47 Al10 Al9 43.24(13) . .
Al2 Al10 Al9 119.58(9) . .
Al8 Al10 Al9 60.15(7) . .
O57 Al11 O53 173.3(3) . .
O57 Al11 O45 92.3(2) . .
O53 Al11 O45 94.2(2) . .
O57 Al11 O63 93.6(2) . .
O53 Al11 O63 79.7(2) . .
O45 Al11 O63 172.3(2) . .
O57 Al11 O43 91.3(2) . .
O53 Al11 O43 89.7(2) . .
O45 Al11 O43 92.0(2) . .
O63 Al11 O43 92.7(2) . .
O57 Al11 O37 83.9(2) . .
O53 Al11 O37 95.8(2) . .
O45 Al11 O37 82.4(2) . .
O63 Al11 O37 93.4(2) . .
O43 Al11 O37 172.5(2) . .
O57 Al11 Al9 134.07(19) . .
O53 Al11 Al9 39.25(17) . .
O45 Al11 Al9 132.53(18) . .
O63 Al11 Al9 40.82(15) . .
O43 Al11 Al9 95.60(18) . .
O37 Al11 Al9 91.90(15) . .
O57 Al11 Al12 39.00(16) . .
O53 Al11 Al12 140.20(18) . .
O45 Al11 Al12 87.32(18) . .
O63 Al11 Al12 94.30(17) . .
O43 Al11 Al12 130.08(18) . .
O37 Al11 Al12 44.93(14) . .
Al9 Al11 Al12 120.62(9) . .
O57 Al11 Al13 86.62(18) . .
O53 Al11 Al13 97.82(19) . .
O45 Al11 Al13 38.54(16) . .
O63 Al11 Al13 137.13(18) . .
O43 Al11 Al13 130.21(19) . .
O37 Al11 Al13 43.92(15) . .
Al9 Al11 Al13 120.61(9) . .
Al12 Al11 Al13 60.51(8) . .
O41 Al12 O55 95.6(3) . .
O41 Al12 O57 92.4(2) . .
O55 Al12 O57 171.6(3) . .
O41 Al12 O65 170.0(2) . .
O55 Al12 O65 78.8(2) . .
O57 Al12 O65 92.9(2) . .
O41 Al12 O67 93.3(2) . .
O55 Al12 O67 92.4(2) . .
O57 Al12 O67 89.7(2) . .
O65 Al12 O67 95.2(2) . .
O41 Al12 O37 80.9(2) . .
O55 Al12 O37 96.5(2) . .
O57 Al12 O37 82.3(2) . .
O65 Al12 O37 91.5(2) . .
O67 Al12 O37 169.8(2) . .
O41 Al12 Al7 132.87(19) . .
O55 Al12 Al7 38.78(17) . .
O57 Al12 Al7 132.81(19) . .
O65 Al12 Al7 40.31(16) . .
O67 Al12 Al7 98.55(18) . .
O37 Al12 Al7 91.53(15) . .
O41 Al12 Al11 86.40(18) . .
O55 Al12 Al11 139.47(17) . .
O57 Al12 Al11 38.56(15) . .
O65 Al12 Al11 92.50(18) . .
O67 Al12 Al11 128.01(19) . .
O37 Al12 Al11 43.75(14) . .
Al7 Al12 Al11 119.04(9) . .
O41 Al12 Al13 36.74(15) . .
O55 Al12 Al13 98.41(19) . .
O57 Al12 Al13 86.54(18) . .
O65 Al12 Al13 135.33(18) . .
O67 Al12 Al13 129.4(2) . .
O37 Al12 Al13 44.14(15) . .
Al7 Al12 Al13 120.18(9) . .
Al11 Al12 Al13 60.78(8) . .
O41 Al13 O74 95.5(2) . .
O41 Al13 O61 171.7(2) . .
O74 Al13 O61 77.1(2) . .
O41 Al13 O45 92.3(2) . .
O74 Al13 O45 170.1(2) . .
O61 Al13 O45 94.6(2) . .
O41 Al13 O40 92.3(2) . .
O74 Al13 O40 94.7(2) . .
O61 Al13 O40 92.3(2) . .
O45 Al13 O40 91.0(2) . .
O41 Al13 O37 80.7(2) . .
O74 Al13 O37 94.7(2) . .
O61 Al13 O37 95.8(2) . .
O45 Al13 O37 80.6(2) . .
O40 Al13 O37 168.8(2) . .
O41 Al13 Al3 133.14(19) . .
O74 Al13 Al3 38.68(15) . .
O61 Al13 Al3 38.99(16) . .
O45 Al13 Al3 132.22(17) . .
O40 Al13 Al3 99.41(18) . .
O37 Al13 Al3 91.75(15) . .
O41 Al13 Al12 36.80(17) . .
O74 Al13 Al12 97.27(18) . .
O61 Al13 Al12 139.23(18) . .
O45 Al13 Al12 85.45(18) . .
O40 Al13 Al12 128.48(18) . .
O37 Al13 Al12 43.88(14) . .
Al3 Al13 Al12 120.36(9) . .
O41 Al13 Al11 84.62(19) . .
O74 Al13 Al11 136.79(18) . .
O61 Al13 Al11 97.92(18) . .
O45 Al13 Al11 38.11(16) . .
O40 Al13 Al11 128.53(19) . .
O37 Al13 Al11 42.54(14) . .
Al3 Al13 Al11 119.63(9) . .
Al12 Al13 Al11 58.72(8) . .
O10 S1 O11 112.0(4) . .
O10 S1 O9 110.3(4) . .
O11 S1 O9 113.5(4) . .
O10 S1 C10 108.0(3) . .
O11 S1 C10 107.0(3) . .
O9 S1 C10 105.7(3) . .
O12 S2 O14 114.1(3) . .
O12 S2 O13 111.9(3) . .
O14 S2 O13 110.5(3) . .
O12 S2 C17 106.3(3) . .
O14 S2 C17 106.9(3) . .
O13 S2 C17 106.6(3) . .
O17 S3 O15 112.0(4) . .
O17 S3 O16 112.8(5) . .
O15 S3 O16 110.6(4) . .
O17 S3 C24 106.4(4) . .
O15 S3 C24 107.8(3) . .
O16 S3 C24 107.0(4) . .
O18 S4 O20 110.9(5) . .
O18 S4 O19 113.4(4) . .
O20 S4 O19 111.5(3) . .
O18 S4 C31 106.8(4) . .
O20 S4 C31 106.9(4) . .
O19 S4 C31 106.9(3) . .
O27 S5 O25 115.4(7) . .
O27 S5 O26 111.5(7) . .
O25 S5 O26 107.0(7) . .
O27 S5 C38 108.4(5) . .
O25 S5 C38 107.3(5) . .
O26 S5 C38 106.8(5) . .
O29 S6 O28 119.7(6) . .
O29 S6 O30 109.7(6) . .
O28 S6 O30 106.5(7) . .
O29 S6 C45 106.5(5) . .
O28 S6 C45 107.0(5) . .
O30 S6 C45 106.6(5) . .
O31 S7 O32 115.4(6) . .
O31 S7 O33 108.5(7) . .
O32 S7 O33 112.6(5) . .
O31 S7 C52 106.1(5) . .
O32 S7 C52 105.8(5) . .
O33 S7 C52 107.9(5) . .
O36 S8 O34 112.5(4) . .
O36 S8 O35 113.9(5) . .
O34 S8 O35 111.6(5) . .
O36 S8 C59 105.9(4) . .
O34 S8 C59 107.0(4) . .
O35 S8 C59 105.3(4) . .
O1 C1 C2 110.1(7) . .
O2 C2 C1 108.5(7) . .
O2 C3 C4 108.1(7) . .
O3 C4 C3 109.3(8) . .
O3 C5 C6 108.8(8) . .
O1 C6 C5 110.3(8) 2_656 .
O5 C7 C8 122.7(7) . .
O5 C7 C12 115.3(6) . .
C8 C7 C12 122.0(7) . .
C9 C8 C7 117.3(7) . .
C9 C8 C34 119.9(7) . .
C7 C8 C34 122.8(7) . .
C8 C9 C10 121.5(7) . .
C11 C10 C9 120.1(7) . .
C11 C10 S1 119.5(6) . .
C9 C10 S1 120.2(6) . .
C12 C11 C10 120.3(7) . .
C11 C12 C7 118.5(6) . .
C11 C12 C13 120.4(7) . .
C7 C12 C13 121.1(7) . .
C15 C13 C12 116.0(6) . .
O6 C14 C19 115.2(6) . .
O6 C14 C15 123.1(6) . .
C19 C14 C15 121.7(7) . .
C16 C15 C14 117.7(6) . .
C16 C15 C13 120.1(6) . .
C14 C15 C13 122.1(7) . .
C15 C16 C17 121.2(6) . .
C18 C17 C16 119.9(7) . .
C18 C17 S2 121.0(6) . .
C16 C17 S2 119.1(5) . .
C17 C18 C19 120.3(7) . .
C14 C19 C18 119.2(6) . .
C14 C19 C20 119.7(7) . .
C18 C19 C20 121.0(6) . .
C19 C20 C22 113.0(6) . .
O7 C21 C26 115.5(6) . .
O7 C21 C22 123.6(6) . .
C26 C21 C22 120.9(7) . .
C23 C22 C21 118.6(6) . .
C23 C22 C20 118.5(7) . .
C21 C22 C20 122.9(7) . .
C22 C23 C24 120.5(7) . .
C25 C24 C23 120.2(7) . .
C25 C24 S3 120.4(6) . .
C23 C24 S3 119.4(6) . .
C26 C25 C24 120.4(7) . .
C25 C26 C21 119.3(7) . .
C25 C26 C27 119.9(7) . .
C21 C26 C27 120.8(7) . .
C29 C27 C26 112.5(6) . .
O8 C28 C29 122.1(6) . .
O8 C28 C33 115.5(7) . .
C29 C28 C33 122.4(7) . .
C28 C29 C30 117.7(6) . .
C28 C29 C27 122.1(7) . .
C30 C29 C27 120.2(7) . .
C31 C30 C29 120.5(7) . .
C30 C31 C32 120.3(7) . .
C30 C31 S4 118.8(6) . .
C32 C31 S4 120.9(6) . .
C33 C32 C31 121.1(6) . .
C32 C33 C28 118.0(7) . .
C32 C33 C34 121.8(6) . .
C28 C33 C34 120.2(7) . .
C8 C34 C33 113.6(6) . .
O21 C35 C36 119.3(7) . .
O21 C35 C40 118.9(7) . .
C36 C35 C40 121.8(8) . .
C37 C36 C35 119.3(8) . .
C37 C36 C62 119.5(8) . .
C35 C36 C62 121.2(8) . .
C36 C37 C38 120.6(8) . .
C37 C38 C39 119.6(8) . .
C37 C38 S5 118.5(7) . .
C39 C38 S5 121.8(6) . .
C40 C39 C38 121.7(8) . .
C39 C40 C35 116.9(8) . .
C39 C40 C41 120.7(8) . .
C35 C40 C41 122.4(8) . .
C43 C41 C40 113.2(7) . .
O22 C42 C47 120.2(9) . .
O22 C42 C43 116.8(9) . .
C47 C42 C43 123.0(9) . .
C44 C43 C42 117.0(9) . .
C44 C43 C41 120.6(8) . .
C42 C43 C41 122.4(9) . .
C45 C44 C43 120.2(9) . .
C44 C45 C46 122.1(9) . .
C44 C45 S6 119.0(7) . .
C46 C45 S6 118.9(7) . .
C45 C46 C47 120.0(9) . .
C46 C47 C42 117.6(9) . .
C46 C47 C48 120.1(9) . .
C42 C47 C48 122.2(9) . .
C47 C48 C50 113.6(8) . .
O23 C49 C54 120.8(8) . .
O23 C49 C50 118.8(9) . .
C54 C49 C50 120.3(9) . .
C49 C50 C51 117.3(9) . .
C49 C50 C48 120.6(10) . .
C51 C50 C48 122.1(9) . .
C52 C51 C50 121.8(9) . .
C51 C52 C53 119.9(10) . .
C51 C52 S7 120.8(8) . .
C53 C52 S7 119.1(8) . .
C54 C53 C52 120.2(10) . .
C53 C54 C49 120.5(8) . .
C53 C54 C55 118.6(8) . .
C49 C54 C55 120.9(8) . .
C57 C55 C54 110.5(7) . .
O24 C56 C61 119.9(7) . .
O24 C56 C57 119.7(7) . .
C61 C56 C57 120.4(8) . .
C58 C57 C56 119.7(7) . .
C58 C57 C55 119.8(8) . .
C56 C57 C55 120.4(8) . .
C57 C58 C59 120.7(8) . .
C60 C59 C58 119.4(8) . .
C60 C59 S8 120.8(6) . .
C58 C59 S8 119.7(7) . .
C61 C60 C59 121.1(8) . .
C60 C61 C56 118.6(7) . .
C60 C61 C62 119.8(7) . .
C56 C61 C62 121.5(8) . .
C36 C62 C61 114.4(6) . .
C1 O1 C6 112.2(7) . 2_656
C1 O1 Na1 120.5(5) . .
C6 O1 Na1 115.1(5) 2_656 .
C3 O2 C2 112.3(7) . .
C3 O2 Na1 111.1(5) . .
C2 O2 Na1 111.1(5) . .
C5 O3 C4 112.4(7) . .
C5 O3 Na1 113.2(5) . .
C4 O3 Na1 120.8(5) . .
Al1 O37 Al11 123.7(3) . .
Al1 O37 Al12 123.6(3) . .
Al11 O37 Al12 91.3(2) . .
Al1 O37 Al13 123.6(3) . .
Al11 O37 Al13 93.5(2) . .
Al12 O37 Al13 92.0(2) . .
Al13 O41 Al12 106.5(3) . .
Al11 O45 Al13 103.3(2) . .
Al1 O47 Al9 122.6(2) . .
Al1 O47 Al10 123.1(3) . .
Al9 O47 Al10 93.4(2) . .
Al1 O47 Al8 124.7(2) . .
Al9 O47 Al8 92.5(2) . .
Al10 O47 Al8 91.47(19) . .
Al5 O48 Al7 103.9(2) . .
Al4 O51 Al5 102.0(2) . .
Al9 O53 Al11 101.4(3) . .
Al2 O54 Al10 102.3(2) . .
Al12 O55 Al7 102.6(3) . .
Al6 O56 Al7 104.0(3) . .
Al11 O57 Al12 102.4(2) . .
Al8 O58 Al6 100.1(2) . .
Al4 O59 Al3 104.5(3) . .
Al9 O60 Al8 104.4(3) . .
Al3 O61 Al13 101.9(2) . .
Al2 O62 Al4 100.6(2) . .
Al11 O63 Al9 98.6(2) . .
Al8 O64 Al6 102.9(2) . .
Al7 O65 Al12 99.4(3) . .
Al2 O66 Al10 98.1(2) . .
Al6 O68 Al5 100.8(2) . .
Al10 O69 Al8 102.3(2) . .
Al4 O70 Al5 99.7(2) . .
Al1 O71 Al2 123.3(2) . .
Al1 O71 Al4 122.8(2) . .
Al2 O71 Al4 92.80(19) . .
Al1 O71 Al3 123.7(2) . .
Al2 O71 Al3 93.5(2) . .
Al4 O71 Al3 92.1(2) . .
Al9 O72 Al10 102.7(2) . .
Al1 O73 Al5 123.4(3) . .
Al1 O73 Al6 125.5(3) . .
Al5 O73 Al6 92.0(2) . .
Al1 O73 Al7 123.1(2) . .
Al5 O73 Al7 91.9(2) . .
Al6 O73 Al7 91.3(2) . .
Al13 O74 Al3 102.6(2) . .
Al3 O75 Al2 104.4(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Na1 O4 2.358(5) 2_656
Na1 O4 2.358(5) .
Na1 O1 2.665(5) 2_656
Na1 O1 2.665(5) .
Na1 O3 2.712(6) 2_656
Na1 O3 2.712(6) .
Na1 O2 2.913(6) 2_656
Na1 O2 2.913(6) .
Al1 O73 1.815(5) .
Al1 O37 1.821(5) .
Al1 O71 1.834(5) .
Al1 O47 1.842(5) .
Al2 O54 1.830(5) .
Al2 O75 1.861(5) .
Al2 O62 1.881(5) .
Al2 O66 1.890(5) .
Al2 O52 1.921(5) .
Al2 O71 1.987(5) .
Al2 Al10 2.857(3) .
Al2 Al4 2.901(3) .
Al2 Al3 2.938(3) .
Al3 O74 1.846(5) .
Al3 O59 1.852(5) .
Al3 O61 1.853(5) .
Al3 O75 1.856(5) .
Al3 O39 1.929(6) .
Al3 O71 2.046(5) .
Al3 Al13 2.882(3) .
Al3 Al4 2.925(3) .
Al4 O51 1.835(5) .
Al4 O59 1.847(5) .
Al4 O70 1.860(6) .
Al4 O62 1.888(5) .
Al4 O44 1.924(5) .
Al4 O71 2.018(5) .
Al4 Al5 2.859(3) .
Al5 O48 1.837(5) .
Al5 O51 1.844(6) .
Al5 O70 1.881(5) .
Al5 O68 1.885(5) .
Al5 O42 1.937(5) .
Al5 O73 1.995(5) .
Al5 Al6 2.896(3) .
Al5 Al7 2.906(3) .
Al6 O56 1.846(5) .
Al6 O64 1.847(5) .
Al6 O68 1.873(5) .
Al6 O58 1.883(5) .
Al6 O46 1.961(6) .
Al6 O73 2.029(5) .
Al6 Al8 2.884(3) .
Al6 Al7 2.916(3) .
Al7 O55 1.841(6) .
Al7 O48 1.853(5) .
Al7 O56 1.853(5) .
Al7 O65 1.881(5) .
Al7 O38 1.936(5) .
Al7 O73 2.049(5) .
Al7 Al12 2.869(3) .
Al8 O64 1.842(5) .
Al8 O60 1.852(5) .
Al8 O69 1.859(5) .
Al8 O58 1.880(5) .
Al8 O49 1.941(5) .
Al8 O47 2.024(5) .
Al8 Al10 2.887(3) .
Al8 Al9 2.911(3) .
Al9 O60 1.832(5) .
Al9 O53 1.845(5) .
Al9 O72 1.866(5) .
Al9 O63 1.889(5) .
Al9 O76 1.922(5) .
Al9 O47 2.004(5) .
Al9 Al11 2.858(3) .
Al9 Al10 2.921(3) .
Al10 O54 1.837(5) .
Al10 O69 1.848(5) .
Al10 O72 1.872(5) .
Al10 O66 1.891(5) .
Al10 O50 1.921(5) .
Al10 O47 2.008(5) .
Al11 O57 1.838(5) .
Al11 O53 1.847(5) .
Al11 O45 1.865(6) .
Al11 O63 1.882(5) .
Al11 O43 1.938(5) .
Al11 O37 1.992(5) .
Al11 Al12 2.880(3) .
Al11 Al13 2.941(3) .
Al12 O41 1.832(6) .
Al12 O55 1.836(5) .
Al12 O57 1.856(5) .
Al12 O65 1.882(6) .
Al12 O67 1.934(5) .
Al12 O37 2.034(5) .
Al12 Al13 2.933(3) .
Al13 O41 1.830(5) .
Al13 O74 1.846(5) .
Al13 O61 1.859(5) .
Al13 O45 1.883(5) .
Al13 O40 1.917(6) .
Al13 O37 2.044(5) .
S1 O10 1.448(6) .
S1 O11 1.448(6) .
S1 O9 1.470(6) .
S1 C10 1.763(7) .
S2 O12 1.455(5) .
S2 O14 1.459(5) .
S2 O13 1.468(5) .
S2 C17 1.758(8) .
S3 O17 1.450(7) .
S3 O15 1.456(6) .
S3 O16 1.465(7) .
S3 C24 1.750(8) .
S4 O18 1.438(7) .
S4 O20 1.442(6) .
S4 O19 1.464(5) .
S4 C31 1.759(7) .
S5 O27 1.403(8) .
S5 O25 1.410(9) .
S5 O26 1.473(9) .
S5 C38 1.767(9) .
S6 O29 1.400(8) .
S6 O28 1.419(9) .
S6 O30 1.475(9) .
S6 C45 1.779(10) .
S7 O31 1.408(9) .
S7 O32 1.457(7) .
S7 O33 1.483(8) .
S7 C52 1.777(11) .
S8 O36 1.434(7) .
S8 O34 1.442(6) .
S8 O35 1.451(7) .
S8 C59 1.760(10) .
C1 O1 1.413(11) .
C1 C2 1.480(14) .
C2 O2 1.430(10) .
C3 O2 1.423(11) .
C3 C4 1.479(14) .
C4 O3 1.430(11) .
C5 O3 1.408(11) .
C5 C6 1.453(15) .
C6 O1 1.423(11) 2_656
C7 O5 1.368(9) .
C7 C8 1.392(10) .
C7 C12 1.419(11) .
C8 C9 1.389(10) .
C8 C34 1.505(10) .
C9 C10 1.392(11) .
C10 C11 1.390(10) .
C11 C12 1.378(10) .
C12 C13 1.527(10) .
C13 C15 1.516(10) .
C14 O6 1.344(9) .
C14 C19 1.387(10) .
C14 C15 1.406(10) .
C15 C16 1.377(10) .
C16 C17 1.404(10) .
C17 C18 1.378(10) .
C18 C19 1.387(10) .
C19 C20 1.527(9) .
C20 C22 1.528(10) .
C21 O7 1.361(8) .
C21 C26 1.405(10) .
C21 C22 1.410(10) .
C22 C23 1.380(10) .
C23 C24 1.402(10) .
C24 C25 1.389(11) .
C25 C26 1.376(10) .
C26 C27 1.516(10) .
C27 C29 1.512(10) .
C28 O8 1.360(9) .
C28 C29 1.396(11) .
C28 C33 1.399(10) .
C29 C30 1.406(10) .
C30 C31 1.383(10) .
C31 C32 1.390(11) .
C32 C33 1.379(10) .
C33 C34 1.526(10) .
C35 O21 1.359(10) .
C35 C36 1.384(12) .
C35 C40 1.416(11) .
C36 C37 1.379(12) .
C36 C62 1.515(11) .
C37 C38 1.385(11) .
C38 C39 1.390(12) .
C39 C40 1.388(12) .
C40 C41 1.516(12) .
C41 C43 1.504(13) .
C42 O22 1.381(11) .
C42 C47 1.402(14) .
C42 C43 1.403(13) .
C43 C44 1.401(13) .
C44 C45 1.373(13) .
C45 C46 1.381(12) .
C46 C47 1.388(14) .
C47 C48 1.497(12) .
C48 C50 1.504(14) .
C49 O23 1.344(11) .
C49 C54 1.403(13) .
C49 C50 1.411(12) .
C50 C51 1.414(15) .
C51 C52 1.376(15) .
C52 C53 1.389(13) .
C53 C54 1.377(13) .
C54 C55 1.531(12) .
C55 C57 1.525(11) .
C56 O24 1.351(10) .
C56 C61 1.404(11) .
C56 C57 1.407(11) .
C57 C58 1.364(12) .
C58 C59 1.402(11) .
C59 C60 1.392(12) .
C60 C61 1.386(12) .
C61 C62 1.527(11) .
O1 C6 1.423(11) 2_656
