#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:16:01 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179238 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/58/4315835.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_4315835
loop_
_publ_author_name
'Jincai Wu'
'Xiaobo Pan'
'Ning Tang'
'Chu-Chieh Lin'
_publ_section_title
;
 Bulky Bisphenol Ligand-Supported Aluminum-Sodium Inverse Crown Ether
 Complex
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5362
_journal_page_last               5364
_journal_paper_doi               10.1021/ic1006555
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C70 H110 Al2 Na2 O7'
_chemical_formula_weight         1163.52
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.869(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.3441(18)
_cell_length_b                   11.1824(8)
_cell_length_c                   25.9131(19)
_cell_measurement_temperature    293(2)
_cell_volume                     7223.5(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.1217
_diffrn_reflns_av_sigmaI/netI    0.1118
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            23251
_diffrn_reflns_theta_full        20.23
_diffrn_reflns_theta_max         20.23
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    0.099
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_correction_T_min  0.975
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.070
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2536
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.842
_refine_diff_density_min         -0.296
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.831
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     730
_refine_ls_number_reflns         6949
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.831
_refine_ls_R_factor_all          0.1476
_refine_ls_R_factor_gt           0.0726
_refine_ls_shift/su_max          0.036
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1894P)²+6.5455P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1962
_refine_ls_wR_factor_ref         0.2667
_reflns_number_gt                3725
_reflns_number_total             6949
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1006555_si_001_3.cif
_cod_data_source_block           alnam
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4315835
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
Al1 Al 0.15340(8) 0.30299(19) 0.10714(9) 0.0429(7) Uani 1 1 d . . .
Al2 Al 0.27422(9) 0.1770(2) 0.13111(10) 0.0483(7) Uani 1 1 d . . .
O2 O 0.13624(19) 0.3885(4) 0.04655(19) 0.0526(14) Uani 1 1 d . . .
O5 O 0.22063(17) 0.2738(4) 0.11788(19) 0.0462(13) Uani 1 1 d . . .
O1 O 0.15696(18) 0.3880(4) 0.16563(18) 0.0443(13) Uani 1 1 d . . .
O4 O 0.31724(19) 0.2344(5) 0.1936(2) 0.0554(15) Uani 1 1 d . . .
O3 O 0.29553(19) 0.2090(4) 0.0738(2) 0.0551(15) Uani 1 1 d . . .
C7 C 0.1834(3) 0.5898(6) 0.1116(3) 0.0402(19) Uani 1 1 d . . .
H7A H 0.1980 0.5086 0.1145 0.048 Uiso 1 1 calc R . .
C9 C 0.1310(3) 0.7124(7) 0.0286(3) 0.044(2) Uani 1 1 d . . .
H9A H 0.1459 0.7804 0.0484 0.053 Uiso 1 1 calc R . .
C8 C 0.1445(3) 0.6022(7) 0.0534(3) 0.0391(19) Uani 1 1 d . . .
C2 C 0.1217(3) 0.5089(6) 0.2226(3) 0.0398(19) Uani 1 1 d . . .
C12 C 0.0858(3) 0.5074(7) -0.0295(3) 0.047(2) Uani 1 1 d . . .
C13 C 0.1217(3) 0.4978(7) 0.0245(3) 0.0399(19) Uani 1 1 d . . .
C43 C 0.3897(3) 0.2434(6) 0.2776(3) 0.043(2) Uani 1 1 d . . .
C1 C 0.1433(3) 0.4977(7) 0.1797(3) 0.0398(19) Uani 1 1 d . . .
C32 C 0.3445(3) 0.2196(7) 0.0666(3) 0.048(2) Uani 1 1 d . . .
C33 C 0.3571(3) 0.1518(7) 0.0274(3) 0.053(2) Uani 1 1 d . . .
C38 C 0.3669(3) 0.3877(6) 0.1373(3) 0.049(2) Uani 1 1 d . . .
H38A H 0.3281 0.3803 0.1298 0.059 Uiso 1 1 calc R . .
C11 C 0.0752(3) 0.6217(7) -0.0511(3) 0.048(2) Uani 1 1 d . . .
H11A H 0.0517 0.6290 -0.0866 0.058 Uiso 1 1 calc R . .
C6 C 0.1553(3) 0.5993(7) 0.1543(3) 0.044(2) Uani 1 1 d . . .
C37 C 0.3811(3) 0.3032(7) 0.0975(3) 0.047(2) Uani 1 1 d . . .
C10 C 0.0971(3) 0.7270(7) -0.0235(3) 0.044(2) Uani 1 1 d . . .
C59 C 0.3042(3) 0.2077(9) 0.3020(4) 0.081(3) Uani 1 1 d . . .
H59A H 0.2835 0.2115 0.2639 0.122 Uiso 1 1 calc R . .
H59B H 0.3056 0.2855 0.3180 0.122 Uiso 1 1 calc R . .
H59C H 0.2877 0.1524 0.3200 0.122 Uiso 1 1 calc R . .
C14 C 0.1114(3) 0.3990(7) 0.2534(3) 0.053(2) Uani 1 1 d . . .
C22 C 0.0852(3) 0.8506(7) -0.0486(3) 0.053(2) Uani 1 1 d . . .
C4 C 0.1190(3) 0.7260(7) 0.2105(3) 0.049(2) Uani 1 1 d . . .
C40 C 0.4444(3) 0.3884(7) 0.2261(3) 0.054(2) Uani 1 1 d . . .
H40A H 0.4628 0.4356 0.2085 0.065 Uiso 1 1 calc R . .
C41 C 0.4694(3) 0.3604(8) 0.2802(3) 0.056(2) Uani 1 1 d . . .
C57 C 0.3611(3) 0.1656(8) 0.3082(3) 0.061(2) Uani 1 1 d . . .
C26 C 0.0581(3) 0.3964(7) -0.0623(3) 0.060(2) Uani 1 1 d . . .
C35 C 0.4462(3) 0.2436(9) 0.0550(3) 0.062(2) Uani 1 1 d . . .
C34 C 0.4079(3) 0.1641(8) 0.0224(3) 0.063(2) Uani 1 1 d . . .
H34A H 0.4167 0.1180 -0.0033 0.076 Uiso 1 1 calc R . .
C42 C 0.4414(3) 0.2885(7) 0.3046(3) 0.056(2) Uani 1 1 d . . .
H42A H 0.4576 0.2686 0.3411 0.067 Uiso 1 1 calc R . .
C44 C 0.3670(3) 0.2735(7) 0.2222(3) 0.043(2) Uani 1 1 d . . .
C39 C 0.3932(3) 0.3499(7) 0.1966(3) 0.044(2) Uani 1 1 d . . .
C5 C 0.1413(3) 0.7109(7) 0.1695(3) 0.045(2) Uani 1 1 d . . .
H5A H 0.1472 0.7782 0.1511 0.054 Uiso 1 1 calc R . .
C18 C 0.1051(4) 0.8505(7) 0.2258(4) 0.063(2) Uani 1 1 d . . .
C3 C 0.1098(3) 0.6216(7) 0.2361(3) 0.049(2) Uani 1 1 d . . .
H3A H 0.0948 0.6293 0.2638 0.059 Uiso 1 1 calc R . .
C36 C 0.4310(3) 0.3113(8) 0.0915(3) 0.056(2) Uani 1 1 d . . .
H36A H 0.4556 0.3652 0.1132 0.067 Uiso 1 1 calc R . .
C30 C 0.2312(3) 0.6745(7) 0.1222(3) 0.059(2) Uani 1 1 d . . .
H30A H 0.2549 0.6636 0.1588 0.088 Uiso 1 1 calc R . .
H30B H 0.2187 0.7556 0.1174 0.088 Uiso 1 1 calc R . .
H30C H 0.2501 0.6574 0.0969 0.088 Uiso 1 1 calc R . .
C53 C 0.5276(4) 0.4008(10) 0.3109(4) 0.078(3) Uani 1 1 d . . .
C23 C 0.0499(3) 0.8488(8) -0.1083(3) 0.075(3) Uani 1 1 d . . .
H23A H 0.0677 0.8048 -0.1293 0.112 Uiso 1 1 calc R . .
H23B H 0.0436 0.9292 -0.1218 0.112 Uiso 1 1 calc R . .
H23C H 0.0163 0.8111 -0.1115 0.112 Uiso 1 1 calc R . .
C24 C 0.0544(4) 0.9225(8) -0.0175(4) 0.094(3) Uani 1 1 d . . .
H24A H 0.0215 0.8820 -0.0201 0.141 Uiso 1 1 calc R . .
H24B H 0.0464 1.0008 -0.0332 0.141 Uiso 1 1 calc R . .
H24C H 0.0759 0.9294 0.0201 0.141 Uiso 1 1 calc R . .
C27 C 0.0224(4) 0.3366(8) -0.0340(4) 0.088(3) Uani 1 1 d . . .
H27A H 0.0438 0.3128 0.0021 0.133 Uiso 1 1 calc R . .
H27B H 0.0057 0.2674 -0.0545 0.133 Uiso 1 1 calc R . .
H27C H -0.0047 0.3918 -0.0318 0.133 Uiso 1 1 calc R . .
C45 C 0.3172(3) 0.0617(9) -0.0109(4) 0.070(3) Uani 1 1 d . . .
C17 C 0.0696(3) 0.3153(8) 0.2144(4) 0.077(3) Uani 1 1 d . . .
H17A H 0.0368 0.3584 0.1981 0.115 Uiso 1 1 calc R . .
H17B H 0.0629 0.2484 0.2345 0.115 Uiso 1 1 calc R . .
H17C H 0.0831 0.2870 0.1863 0.115 Uiso 1 1 calc R . .
C15 C 0.1633(3) 0.3271(8) 0.2793(4) 0.076(3) Uani 1 1 d . . .
H15A H 0.1897 0.3776 0.3038 0.114 Uiso 1 1 calc R . .
H15B H 0.1766 0.2986 0.2511 0.114 Uiso 1 1 calc R . .
H15C H 0.1559 0.2603 0.2990 0.114 Uiso 1 1 calc R . .
C31 C 0.1086(3) 0.1622(7) 0.0990(3) 0.068(3) Uani 1 1 d . . .
H31A H 0.1081 0.1197 0.0666 0.102 Uiso 1 1 calc R . .
H31B H 0.0727 0.1859 0.0961 0.102 Uiso 1 1 calc R . .
H31C H 0.1227 0.1113 0.1302 0.102 Uiso 1 1 calc R . .
C60 C 0.3575(4) 0.0379(8) 0.2854(4) 0.093(3) Uani 1 1 d . . .
H60A H 0.3383 0.0389 0.2470 0.140 Uiso 1 1 calc R . .
H60B H 0.3390 -0.0123 0.3036 0.140 Uiso 1 1 calc R . .
H60C H 0.3930 0.0072 0.2915 0.140 Uiso 1 1 calc R . .
C16 C 0.0897(4) 0.4336(8) 0.2994(4) 0.090(3) Uani 1 1 d . . .
H16A H 0.1148 0.4854 0.3245 0.134 Uiso 1 1 calc R . .
H16B H 0.0846 0.3628 0.3181 0.134 Uiso 1 1 calc R . .
H16C H 0.0560 0.4742 0.2843 0.134 Uiso 1 1 calc R . .
C25 C 0.1368(3) 0.9141(9) -0.0451(5) 0.108(4) Uani 1 1 d . . .
H25A H 0.1556 0.8694 -0.0649 0.162 Uiso 1 1 calc R . .
H25B H 0.1589 0.9204 -0.0076 0.162 Uiso 1 1 calc R . .
H25C H 0.1289 0.9926 -0.0605 0.162 Uiso 1 1 calc R . .
C28 C 0.1006(4) 0.3063(8) -0.0678(4) 0.095(3) Uani 1 1 d . . .
H28A H 0.1231 0.2825 -0.0321 0.142 Uiso 1 1 calc R . .
H28B H 0.1221 0.3432 -0.0870 0.142 Uiso 1 1 calc R . .
H28C H 0.0829 0.2373 -0.0876 0.142 Uiso 1 1 calc R . .
C46 C 0.3044(5) -0.0397(9) 0.0227(5) 0.115(4) Uani 1 1 d . . .
H46A H 0.2798 -0.0947 -0.0013 0.172 Uiso 1 1 calc R . .
H46B H 0.2884 -0.0071 0.0481 0.172 Uiso 1 1 calc R . .
H46C H 0.3369 -0.0810 0.0423 0.172 Uiso 1 1 calc R . .
C20 C 0.1537(4) 0.9304(8) 0.2385(5) 0.111(4) Uani 1 1 d . . .
H20A H 0.1816 0.8990 0.2693 0.167 Uiso 1 1 calc R . .
H20B H 0.1444 1.0094 0.2469 0.167 Uiso 1 1 calc R . .
H20C H 0.1660 0.9337 0.2075 0.167 Uiso 1 1 calc R . .
C49 C 0.5018(4) 0.2559(13) 0.0490(5) 0.098(4) Uani 1 1 d . . .
C21 C 0.0617(5) 0.9061(9) 0.1770(5) 0.117(4) Uani 1 1 d . . .
H21A H 0.0741 0.9079 0.1460 0.175 Uiso 1 1 calc R . .
H21B H 0.0543 0.9861 0.1860 0.175 Uiso 1 1 calc R . .
H21C H 0.0295 0.8590 0.1685 0.175 Uiso 1 1 calc R . .
C47 C 0.2644(4) 0.1237(10) -0.0411(4) 0.107(4) Uani 1 1 d . . .
H47A H 0.2401 0.0670 -0.0642 0.161 Uiso 1 1 calc R . .
H47B H 0.2709 0.1874 -0.0630 0.161 Uiso 1 1 calc R . .
H47C H 0.2489 0.1557 -0.0152 0.161 Uiso 1 1 calc R . .
C58 C 0.3918(4) 0.1602(9) 0.3700(3) 0.089(3) Uani 1 1 d . . .
H58A H 0.3943 0.2390 0.3853 0.134 Uiso 1 1 calc R . .
H58B H 0.4272 0.1292 0.3758 0.134 Uiso 1 1 calc R . .
H58C H 0.3731 0.1088 0.3874 0.134 Uiso 1 1 calc R . .
C48 C 0.3390(4) 0.0048(12) -0.0525(5) 0.146(6) Uani 1 1 d . . .
H48A H 0.3130 -0.0503 -0.0746 0.219 Uiso 1 1 calc R . .
H48B H 0.3716 -0.0371 -0.0340 0.219 Uiso 1 1 calc R . .
H48C H 0.3461 0.0659 -0.0753 0.219 Uiso 1 1 calc R . .
C19 C 0.0840(6) 0.8501(9) 0.2736(5) 0.150(6) Uani 1 1 d . . .
H19A H 0.1108 0.8179 0.3051 0.224 Uiso 1 1 calc R . .
H19B H 0.0522 0.8018 0.2649 0.224 Uiso 1 1 calc R . .
H19C H 0.0756 0.9305 0.2811 0.224 Uiso 1 1 calc R . .
C55 C 0.5651(4) 0.3334(11) 0.2859(5) 0.133(5) Uani 1 1 d . . .
H55A H 0.5627 0.2490 0.2915 0.200 Uiso 1 1 calc R . .
H55B H 0.6014 0.3595 0.3031 0.200 Uiso 1 1 calc R . .
H55C H 0.5546 0.3498 0.2475 0.200 Uiso 1 1 calc R . .
C29 C 0.0236(5) 0.4307(9) -0.1205(4) 0.117(4) Uani 1 1 d . . .
H29A H -0.0033 0.4873 -0.1189 0.176 Uiso 1 1 calc R . .
H29B H 0.0066 0.3605 -0.1397 0.176 Uiso 1 1 calc R . .
H29C H 0.0459 0.4659 -0.1392 0.176 Uiso 1 1 calc R . .
C54 C 0.5338(4) 0.5336(10) 0.3013(5) 0.138(5) Uani 1 1 d . . .
H54A H 0.5112 0.5788 0.3168 0.207 Uiso 1 1 calc R . .
H54B H 0.5234 0.5489 0.2628 0.207 Uiso 1 1 calc R . .
H54C H 0.5705 0.5568 0.3183 0.207 Uiso 1 1 calc R . .
C51 C 0.5029(5) 0.245(2) -0.0035(6) 0.245(12) Uani 1 1 d . . .
H51A H 0.4856 0.3130 -0.0245 0.368 Uiso 1 1 calc R . .
H51B H 0.4843 0.1734 -0.0196 0.368 Uiso 1 1 calc R . .
H51C H 0.5394 0.2407 -0.0031 0.368 Uiso 1 1 calc R . .
C50 C 0.5392(4) 0.3273(15) 0.0893(5) 0.168(7) Uani 1 1 d . . .
H50A H 0.5301 0.4103 0.0825 0.252 Uiso 1 1 calc R . .
H50B H 0.5747 0.3137 0.0879 0.252 Uiso 1 1 calc R . .
H50C H 0.5380 0.3060 0.1248 0.252 Uiso 1 1 calc R . .
C56 C 0.5457(5) 0.3718(15) 0.3707(5) 0.190(8) Uani 1 1 d . . .
H56A H 0.5235 0.4135 0.3878 0.285 Uiso 1 1 calc R . .
H56B H 0.5824 0.3961 0.3871 0.285 Uiso 1 1 calc R . .
H56C H 0.5428 0.2872 0.3755 0.285 Uiso 1 1 calc R . .
Na1 Na 0.25172(12) 0.3759(3) 0.20375(12) 0.0619(9) Uani 1 1 d . . .
Na2 Na 0.22308(13) 0.3479(3) 0.03419(13) 0.0704(10) Uani 1 1 d . . .
O6 O 0.2892(2) 0.5286(5) 0.2618(2) 0.0749(18) Uani 1 1 d . . .
C61 C 0.3438(4) 0.5660(10) 0.2780(5) 0.102(4) Uani 1 1 d . . .
H61A H 0.3600 0.5441 0.2507 0.123 Uiso 1 1 calc R . .
H61B H 0.3641 0.5290 0.3124 0.123 Uiso 1 1 calc R . .
C62 C 0.2619(4) 0.6112(9) 0.2863(4) 0.079(3) Uani 1 1 d . . .
H62A H 0.2586 0.5782 0.3196 0.094 Uiso 1 1 calc R . .
H62B H 0.2264 0.6288 0.2615 0.094 Uiso 1 1 calc R . .
C63 C 0.2955(5) 0.7210(10) 0.2980(6) 0.128(5) Uani 1 1 d . . .
H63A H 0.2762 0.7875 0.2764 0.153 Uiso 1 1 calc R . .
H63B H 0.3051 0.7419 0.3363 0.153 Uiso 1 1 calc R . .
O7 O 0.2503(3) 0.4773(7) -0.0195(3) 0.111(3) Uani 1 1 d . . .
C65 C 0.2963(5) 0.4687(12) -0.0362(5) 0.132(5) Uani 1 1 d . . .
H65A H 0.2930 0.4021 -0.0610 0.159 Uiso 1 1 calc R . .
H65B H 0.3283 0.4574 -0.0049 0.159 Uiso 1 1 calc R . .
C64 C 0.3432(4) 0.6940(10) 0.2838(6) 0.121(4) Uani 1 1 d . . .
H64A H 0.3417 0.7330 0.2499 0.146 Uiso 1 1 calc R . .
H64B H 0.3751 0.7208 0.3123 0.146 Uiso 1 1 calc R . .
C66 C 0.2215(6) 0.5781(13) -0.0447(7) 0.183(8) Uani 1 1 d . . .
H66A H 0.1866 0.5532 -0.0688 0.219 Uiso 1 1 calc R . .
H66B H 0.2158 0.6300 -0.0171 0.219 Uiso 1 1 calc R . .
C71 C 0.3774(4) 0.5193(7) 0.1268(4) 0.074(3) Uani 1 1 d . . .
H71A H 0.3595 0.5382 0.0891 0.112 Uiso 1 1 calc R . .
H71B H 0.4153 0.5318 0.1352 0.112 Uiso 1 1 calc R . .
H71C H 0.3641 0.5700 0.1494 0.112 Uiso 1 1 calc R . .
C70 C 0.2588(4) 0.0077(7) 0.1388(4) 0.080(3) Uani 1 1 d . . .
H70A H 0.2476 -0.0027 0.1703 0.120 Uiso 1 1 calc R . .
H70B H 0.2905 -0.0388 0.1430 0.120 Uiso 1 1 calc R . .
H70C H 0.2307 -0.0184 0.1068 0.120 Uiso 1 1 calc R . .
C67 C 0.2472(7) 0.6403(13) -0.0738(7) 0.169(7) Uani 1 1 d . . .
H67A H 0.2521 0.7230 -0.0620 0.203 Uiso 1 1 calc R . .
H67B H 0.2269 0.6381 -0.1124 0.203 Uiso 1 1 calc R . .
C68 C 0.2987(7) 0.5811(17) -0.0632(9) 0.236(11) Uani 1 1 d . . .
H68A H 0.3058 0.5667 -0.0971 0.284 Uiso 1 1 calc R . .
H68B H 0.3272 0.6308 -0.0401 0.284 Uiso 1 1 calc R . .
C52 C 0.5322(6) 0.1303(19) 0.0750(9) 0.251(11) Uani 1 1 d . . .
H52A H 0.5681 0.1308 0.0734 0.376 Uiso 1 1 calc R . .
H52B H 0.5128 0.0638 0.0544 0.376 Uiso 1 1 calc R . .
H52C H 0.5333 0.1233 0.1123 0.376 Uiso 1 1 calc R . .
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'
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
_geom_angle_publ_flag
O5 Al1 O1 101.3(2) . . ?
O5 Al1 O2 101.5(2) . . ?
O1 Al1 O2 113.5(2) . . ?
O5 Al1 C31 114.8(3) . . ?
O1 Al1 C31 113.1(3) . . ?
O2 Al1 C31 111.8(3) . . ?
O5 Al1 Na2 49.20(17) . . ?
O1 Al1 Na2 124.32(18) . . ?
O2 Al1 Na2 52.93(18) . . ?
C31 Al1 Na2 122.0(3) . . ?
O5 Al1 Na1 51.00(17) . . ?
O1 Al1 Na1 50.30(16) . . ?
O2 Al1 Na1 119.08(19) . . ?
C31 Al1 Na1 128.9(3) . . ?
Na2 Al1 Na1 86.79(10) . . ?
O5 Al2 O4 101.3(3) . . ?
O5 Al2 O3 99.6(2) . . ?
O4 Al2 O3 114.1(3) . . ?
O5 Al2 C70 116.3(3) . . ?
O4 Al2 C70 110.5(3) . . ?
O3 Al2 C70 114.1(3) . . ?
O5 Al2 Na1 50.46(17) . . ?
O4 Al2 Na1 51.27(18) . . ?
O3 Al2 Na1 122.4(2) . . ?
C70 Al2 Na1 123.1(3) . . ?
O5 Al2 Na2 48.50(17) . . ?
O4 Al2 Na2 120.0(2) . . ?
O3 Al2 Na2 51.18(18) . . ?
C70 Al2 Na2 128.9(3) . . ?
Na1 Al2 Na2 86.05(10) . . ?
C13 O2 Al1 145.2(5) . . ?
C13 O2 Na2 105.1(4) . . ?
Al1 O2 Na2 92.0(2) . . ?
Al2 O5 Al1 151.6(3) . . ?
Al2 O5 Na2 98.1(2) . . ?
Al1 O5 Na2 96.7(2) . . ?
Al2 O5 Na1 95.9(2) . . ?
Al1 O5 Na1 94.8(2) . . ?
Na2 O5 Na1 126.0(2) . . ?
C1 O1 Al1 140.3(5) . . ?
C1 O1 Na1 105.8(4) . . ?
Al1 O1 Na1 94.8(2) . . ?
C44 O4 Al2 147.0(5) . . ?
C44 O4 Na1 109.2(4) . . ?
Al2 O4 Na1 93.9(2) . . ?
C32 O3 Al2 134.1(5) . . ?
C32 O3 Na2 122.4(4) . . ?
Al2 O3 Na2 93.7(2) . . ?
C6 C7 C30 113.2(6) . . ?
C6 C7 C8 112.4(6) . . ?
C30 C7 C8 111.8(6) . . ?
C6 C7 H7A 106.3 . . ?
C30 C7 H7A 106.3 . . ?
C8 C7 H7A 106.3 . . ?
C10 C9 C8 123.6(7) . . ?
C10 C9 H9A 118.2 . . ?
C8 C9 H9A 118.2 . . ?
C9 C8 C13 119.3(7) . . ?
C9 C8 C7 121.9(7) . . ?
C13 C8 C7 118.8(7) . . ?
C3 C2 C1 117.7(7) . . ?
C3 C2 C14 120.7(7) . . ?
C1 C2 C14 121.5(7) . . ?
C11 C12 C13 116.8(7) . . ?
C11 C12 C26 121.3(7) . . ?
C13 C12 C26 121.9(7) . . ?
O2 C13 C8 120.7(7) . . ?
O2 C13 C12 119.5(7) . . ?
C8 C13 C12 119.7(7) . . ?
O2 C13 Na2 49.9(3) . . ?
C8 C13 Na2 101.4(4) . . ?
C12 C13 Na2 113.8(5) . . ?
C44 C43 C42 116.4(7) . . ?
C44 C43 C57 123.2(7) . . ?
C42 C43 C57 120.4(7) . . ?
O1 C1 C6 119.2(7) . . ?
O1 C1 C2 120.0(7) . . ?
C6 C1 C2 120.6(7) . . ?
O1 C1 Na1 48.7(3) . . ?
C6 C1 Na1 97.0(5) . . ?
C2 C1 Na1 118.1(5) . . ?
O3 C32 C33 120.7(7) . . ?
O3 C32 C37 119.1(7) . . ?
C33 C32 C37 120.1(7) . . ?
C32 C33 C34 118.5(7) . . ?
C32 C33 C45 123.2(7) . . ?
C34 C33 C45 118.3(7) . . ?
C39 C38 C37 112.1(6) . . ?
C39 C38 C71 113.2(6) . . ?
C37 C38 C71 111.8(6) . . ?
C39 C38 H38A 106.4 . . ?
C37 C38 H38A 106.4 . . ?
C71 C38 H38A 106.4 . . ?
C12 C11 C10 124.9(7) . . ?
C12 C11 H11A 117.5 . . ?
C10 C11 H11A 117.5 . . ?
C5 C6 C1 118.3(7) . . ?
C5 C6 C7 120.3(7) . . ?
C1 C6 C7 121.5(7) . . ?
C36 C37 C32 119.1(7) . . ?
C36 C37 C38 119.2(7) . . ?
C32 C37 C38 121.7(7) . . ?
C9 C10 C11 115.7(7) . . ?
C9 C10 C22 120.6(7) . . ?
C11 C10 C22 123.7(7) . . ?
C57 C59 Na1 115.7(5) . . ?
C57 C59 H59A 109.5 . . ?
Na1 C59 H59A 34.7 . . ?
C57 C59 H59B 109.5 . . ?
Na1 C59 H59B 75.5 . . ?
H59A C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
Na1 C59 H59C 129.6 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C16 C14 C2 112.0(7) . . ?
C16 C14 C15 107.2(7) . . ?
C2 C14 C15 111.3(6) . . ?
C16 C14 C17 107.2(7) . . ?
C2 C14 C17 110.7(6) . . ?
C15 C14 C17 108.3(7) . . ?
C25 C22 C10 110.2(7) . . ?
C25 C22 C23 107.9(7) . . ?
C10 C22 C23 113.3(7) . . ?
C25 C22 C24 109.9(8) . . ?
C10 C22 C24 108.9(6) . . ?
C23 C22 C24 106.7(7) . . ?
C5 C4 C3 116.3(7) . . ?
C5 C4 C18 120.7(7) . . ?
C3 C4 C18 123.0(7) . . ?
C41 C40 C39 123.4(8) . . ?
C41 C40 H40A 118.3 . . ?
C39 C40 H40A 118.3 . . ?
C42 C41 C40 116.7(7) . . ?
C42 C41 C53 121.5(8) . . ?
C40 C41 C53 121.6(8) . . ?
C43 C57 C59 113.7(7) . . ?
C43 C57 C60 108.0(7) . . ?
C59 C57 C60 108.0(7) . . ?
C43 C57 C58 112.3(7) . . ?
C59 C57 C58 106.8(7) . . ?
C60 C57 C58 107.9(8) . . ?
C27 C26 C29 108.7(8) . . ?
C27 C26 C28 109.6(7) . . ?
C29 C26 C28 106.8(8) . . ?
C27 C26 C12 110.0(7) . . ?
C29 C26 C12 111.3(7) . . ?
C28 C26 C12 110.3(7) . . ?
C36 C35 C34 116.8(7) . . ?
C36 C35 C49 121.7(9) . . ?
C34 C35 C49 121.5(8) . . ?
C33 C34 C35 122.2(7) . . ?
C33 C34 H34A 118.9 . . ?
C35 C34 H34A 118.9 . . ?
C41 C42 C43 123.9(7) . . ?
C41 C42 H42A 118.1 . . ?
C43 C42 H42A 118.1 . . ?
O4 C44 C39 118.6(7) . . ?
O4 C44 C43 119.9(7) . . ?
C39 C44 C43 121.4(7) . . ?
C40 C39 C44 118.1(7) . . ?
C40 C39 C38 120.9(7) . . ?
C44 C39 C38 120.9(7) . . ?
C4 C5 C6 123.0(7) . . ?
C4 C5 H5A 118.5 . . ?
C6 C5 H5A 118.5 . . ?
C20 C18 C19 109.5(9) . . ?
C20 C18 C4 109.8(7) . . ?
C19 C18 C4 113.2(7) . . ?
C20 C18 C21 107.1(8) . . ?
C19 C18 C21 107.6(9) . . ?
C4 C18 C21 109.4(7) . . ?
C2 C3 C4 123.9(7) . . ?
C2 C3 H3A 118.1 . . ?
C4 C3 H3A 118.1 . . ?
C35 C36 C37 123.1(8) . . ?
C35 C36 H36A 118.5 . . ?
C37 C36 H36A 118.5 . . ?
C7 C30 H30A 109.5 . . ?
C7 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C7 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C56 C53 C54 111.3(10) . . ?
C56 C53 C55 107.2(11) . . ?
C54 C53 C55 107.0(9) . . ?
C56 C53 C41 113.4(8) . . ?
C54 C53 C41 109.9(8) . . ?
C55 C53 C41 107.7(8) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C48 C45 C47 108.5(9) . . ?
C48 C45 C46 107.3(9) . . ?
C47 C45 C46 107.2(8) . . ?
C48 C45 C33 113.1(7) . . ?
C47 C45 C33 110.4(8) . . ?
C46 C45 C33 110.1(8) . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Al1 C31 H31A 109.5 . . ?
Al1 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
Al1 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C51 C49 C50 123.0(11) . . ?
C51 C49 C35 114.8(9) . . ?
C50 C49 C35 115.7(9) . . ?
C51 C49 C52 99.5(13) . . ?
C50 C49 C52 92.8(11) . . ?
C35 C49 C52 103.7(10) . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.4 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
O6 Na1 O1 113.9(2) . . ?
O6 Na1 O5 156.1(2) . . ?
O1 Na1 O5 69.08(17) . . ?
O6 Na1 O4 112.9(2) . . ?
O1 Na1 O4 133.1(2) . . ?
O5 Na1 O4 68.24(17) . . ?
O6 Na1 C1 88.7(2) . . ?
O1 Na1 C1 25.51(17) . . ?
O5 Na1 C1 90.38(19) . . ?
O4 Na1 C1 158.0(2) . . ?
O6 Na1 Al1 143.9(2) . . ?
O1 Na1 Al1 34.92(12) . . ?
O5 Na1 Al1 34.17(11) . . ?
O4 Na1 Al1 100.43(16) . . ?
C1 Na1 Al1 57.58(15) . . ?
O6 Na1 Al2 144.4(2) . . ?
O1 Na1 Al2 99.81(15) . . ?
O5 Na1 Al2 33.67(12) . . ?
O4 Na1 Al2 34.82(13) . . ?
C1 Na1 Al2 123.34(17) . . ?
Al1 Na1 Al2 65.81(8) . . ?
O6 Na1 C59 86.0(3) . . ?
O1 Na1 C59 120.3(2) . . ?
O5 Na1 C59 113.6(2) . . ?
O4 Na1 C59 63.2(2) . . ?
C1 Na1 C59 125.4(2) . . ?
Al1 Na1 C59 122.8(2) . . ?
Al2 Na1 C59 86.6(2) . . ?
O7 Na2 O5 154.0(3) . . ?
O7 Na2 O3 107.8(3) . . ?
O5 Na2 O3 68.51(18) . . ?
O7 Na2 O2 117.0(3) . . ?
O5 Na2 O2 68.80(17) . . ?
O3 Na2 O2 134.8(2) . . ?
O7 Na2 Al1 148.0(2) . . ?
O5 Na2 Al1 34.05(12) . . ?
O3 Na2 Al1 100.38(16) . . ?
O2 Na2 Al1 35.11(13) . . ?
O7 Na2 C13 92.3(3) . . ?
O5 Na2 C13 89.14(19) . . ?
O3 Na2 C13 157.6(2) . . ?
O2 Na2 C13 24.93(17) . . ?
Al1 Na2 C13 57.77(15) . . ?
O7 Na2 Al2 138.3(2) . . ?
O5 Na2 Al2 33.44(12) . . ?
O3 Na2 Al2 35.12(13) . . ?
O2 Na2 Al2 100.83(16) . . ?
Al1 Na2 Al2 65.78(8) . . ?
C13 Na2 Al2 122.53(17) . . ?
C61 O6 C62 106.4(6) . . ?
C61 O6 Na1 126.6(6) . . ?
C62 O6 Na1 126.9(5) . . ?
O6 C61 C64 106.2(8) . . ?
O6 C61 H61A 110.5 . . ?
C64 C61 H61A 110.5 . . ?
O6 C61 H61B 110.5 . . ?
C64 C61 H61B 110.5 . . ?
H61A C61 H61B 108.7 . . ?
O6 C62 C63 105.7(8) . . ?
O6 C62 H62A 110.6 . . ?
C63 C62 H62A 110.6 . . ?
O6 C62 H62B 110.6 . . ?
C63 C62 H62B 110.6 . . ?
H62A C62 H62B 108.7 . . ?
C64 C63 C62 106.5(9) . . ?
C64 C63 H63A 110.4 . . ?
C62 C63 H63A 110.4 . . ?
C64 C63 H63B 110.4 . . ?
C62 C63 H63B 110.4 . . ?
H63A C63 H63B 108.6 . . ?
C66 O7 C65 107.5(8) . . ?
C66 O7 Na2 124.6(7) . . ?
C65 O7 Na2 127.8(7) . . ?
O7 C65 C68 105.3(11) . . ?
O7 C65 H65A 110.7 . . ?
C68 C65 H65A 110.7 . . ?
O7 C65 H65B 110.7 . . ?
C68 C65 H65B 110.7 . . ?
H65A C65 H65B 108.8 . . ?
C61 C64 C63 105.8(9) . . ?
C61 C64 H64A 110.6 . . ?
C63 C64 H64A 110.6 . . ?
C61 C64 H64B 110.6 . . ?
C63 C64 H64B 110.6 . . ?
H64A C64 H64B 108.7 . . ?
C67 C66 O7 112.4(11) . . ?
C67 C66 H66A 109.1 . . ?
O7 C66 H66A 109.1 . . ?
C67 C66 H66B 109.1 . . ?
O7 C66 H66B 109.1 . . ?
H66A C66 H66B 107.9 . . ?
C38 C71 H71A 109.5 . . ?
C38 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C38 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
Al2 C70 H70A 109.5 . . ?
Al2 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
Al2 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C66 C67 C68 105.4(12) . . ?
C66 C67 H67A 110.7 . . ?
C68 C67 H67A 110.7 . . ?
C66 C67 H67B 110.7 . . ?
C68 C67 H67B 110.7 . . ?
H67A C67 H67B 108.8 . . ?
C65 C68 C67 107.6(12) . . ?
C65 C68 H68A 110.2 . . ?
C67 C68 H68A 110.2 . . ?
C65 C68 H68B 110.2 . . ?
C67 C68 H68B 110.2 . . ?
H68A C68 H68B 108.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 O5 1.732(5) . ?
Al1 O1 1.766(5) . ?
Al1 O2 1.768(5) . ?
Al1 C31 1.938(8) . ?
Al1 Na2 3.072(4) . ?
Al1 Na1 3.074(4) . ?
Al2 O5 1.723(5) . ?
Al2 O4 1.770(6) . ?
Al2 O3 1.785(6) . ?
Al2 C70 1.960(8) . ?
Al2 Na1 3.092(4) . ?
Al2 Na2 3.096(4) . ?
O2 C13 1.351(8) . ?
O2 Na2 2.453(6) . ?
O5 Na2 2.342(6) . ?
O5 Na1 2.397(6) . ?
O1 C1 1.361(8) . ?
O1 Na1 2.373(5) . ?
O4 C44 1.353(8) . ?
O4 Na1 2.418(6) . ?
O3 C32 1.369(8) . ?
O3 Na2 2.417(6) . ?
C7 C6 1.521(9) . ?
C7 C30 1.527(9) . ?
C7 C8 1.531(9) . ?
C7 H7A 0.9800 . ?
C9 C10 1.368(9) . ?
C9 C8 1.382(9) . ?
C9 H9A 0.9300 . ?
C8 C13 1.411(9) . ?
C2 C3 1.371(9) . ?
C2 C1 1.410(9) . ?
C2 C14 1.536(10) . ?
C12 C11 1.387(10) . ?
C12 C13 1.418(10) . ?
C12 C26 1.547(10) . ?
C13 Na2 3.094(8) . ?
C43 C44 1.407(10) . ?
C43 C42 1.409(10) . ?
C43 C57 1.529(10) . ?
C1 C6 1.399(10) . ?
C1 Na1 3.041(8) . ?
C32 C33 1.389(10) . ?
C32 C37 1.394(10) . ?
C33 C34 1.392(10) . ?
C33 C45 1.558(11) . ?
C38 C39 1.526(10) . ?
C38 C37 1.533(10) . ?
C38 C71 1.539(10) . ?
C38 H38A 0.9800 . ?
C11 C10 1.401(10) . ?
C11 H11A 0.9300 . ?
C6 C5 1.393(10) . ?
C37 C36 1.376(10) . ?
C10 C22 1.516(10) . ?
C59 C57 1.529(10) . ?
C59 Na1 3.106(9) . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C14 C16 1.529(10) . ?
C14 C15 1.541(10) . ?
C14 C17 1.546(11) . ?
C22 C25 1.512(11) . ?
C22 C23 1.527(10) . ?
C22 C24 1.541(11) . ?
C4 C5 1.381(10) . ?
C4 C3 1.401(10) . ?
C4 C18 1.525(10) . ?
C40 C41 1.378(10) . ?
C40 C39 1.386(10) . ?
C40 H40A 0.9300 . ?
C41 C42 1.375(10) . ?
C41 C53 1.549(11) . ?
C57 C60 1.537(12) . ?
C57 C58 1.545(11) . ?
C26 C27 1.521(11) . ?
C26 C29 1.536(11) . ?
C26 C28 1.545(11) . ?
C35 C36 1.368(10) . ?
C35 C34 1.404(11) . ?
C35 C49 1.527(11) . ?
C34 H34A 0.9300 . ?
C42 H42A 0.9300 . ?
C44 C39 1.394(10) . ?
C5 H5A 0.9300 . ?
C18 C20 1.508(12) . ?
C18 C19 1.511(12) . ?
C18 C21 1.536(12) . ?
C3 H3A 0.9300 . ?
C36 H36A 0.9300 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C53 C56 1.503(13) . ?
C53 C54 1.523(13) . ?
C53 C55 1.542(13) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C45 C48 1.516(12) . ?
C45 C47 1.525(12) . ?
C45 C46 1.532(13) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C49 C51 1.376(14) . ?
C49 C50 1.427(14) . ?
C49 C52 1.65(2) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
Na1 O6 2.279(6) . ?
Na2 O7 2.277(7) . ?
O6 C61 1.423(10) . ?
O6 C62 1.438(9) . ?
C61 C64 1.439(13) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C62 C63 1.486(12) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C63 C64 1.451(13) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
O7 C66 1.398(13) . ?
O7 C65 1.416(11) . ?
C65 C68 1.450(16) . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C66 C67 1.357(14) . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C67 C68 1.454(17) . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O5 Al1 O2 C13 -112.0(8) . . . . ?
O1 Al1 O2 C13 -4.2(9) . . . . ?
C31 Al1 O2 C13 125.1(8) . . . . ?
Na2 Al1 O2 C13 -120.5(9) . . . . ?
Na1 Al1 O2 C13 -60.5(9) . . . . ?
O5 Al1 O2 Na2 8.4(2) . . . . ?
O1 Al1 O2 Na2 116.2(2) . . . . ?
C31 Al1 O2 Na2 -114.4(3) . . . . ?
Na1 Al1 O2 Na2 60.0(2) . . . . ?
O4 Al2 O5 Al1 -118.9(6) . . . . ?
O3 Al2 O5 Al1 124.0(6) . . . . ?
C70 Al2 O5 Al1 0.8(8) . . . . ?
Na1 Al2 O5 Al1 -111.6(7) . . . . ?
Na2 Al2 O5 Al1 120.7(7) . . . . ?
O4 Al2 O5 Na2 120.3(2) . . . . ?
O3 Al2 O5 Na2 3.2(3) . . . . ?
C70 Al2 O5 Na2 -119.9(4) . . . . ?
Na1 Al2 O5 Na2 127.7(3) . . . . ?
O4 Al2 O5 Na1 -7.3(3) . . . . ?
O3 Al2 O5 Na1 -124.4(2) . . . . ?
C70 Al2 O5 Na1 112.4(4) . . . . ?
Na2 Al2 O5 Na1 -127.7(3) . . . . ?
O1 Al1 O5 Al2 113.0(6) . . . . ?
O2 Al1 O5 Al2 -129.9(6) . . . . ?
C31 Al1 O5 Al2 -9.2(8) . . . . ?
Na2 Al1 O5 Al2 -121.0(7) . . . . ?
Na1 Al1 O5 Al2 111.8(7) . . . . ?
O1 Al1 O5 Na2 -126.0(2) . . . . ?
O2 Al1 O5 Na2 -8.9(3) . . . . ?
C31 Al1 O5 Na2 111.8(3) . . . . ?
Na1 Al1 O5 Na2 -127.2(2) . . . . ?
O1 Al1 O5 Na1 1.2(2) . . . . ?
O2 Al1 O5 Na1 118.3(2) . . . . ?
C31 Al1 O5 Na1 -121.0(3) . . . . ?
Na2 Al1 O5 Na1 127.2(2) . . . . ?
O5 Al1 O1 C1 120.8(7) . . . . ?
O2 Al1 O1 C1 12.8(8) . . . . ?
C31 Al1 O1 C1 -115.8(7) . . . . ?
Na2 Al1 O1 C1 72.9(7) . . . . ?
Na1 Al1 O1 C1 122.0(7) . . . . ?
O5 Al1 O1 Na1 -1.2(2) . . . . ?
O2 Al1 O1 Na1 -109.1(2) . . . . ?
C31 Al1 O1 Na1 122.2(3) . . . . ?
Na2 Al1 O1 Na1 -49.1(3) . . . . ?
O5 Al2 O4 C44 -127.9(9) . . . . ?
O3 Al2 O4 C44 -22.0(10) . . . . ?
C70 Al2 O4 C44 108.2(9) . . . . ?
Na1 Al2 O4 C44 -135.2(10) . . . . ?
Na2 Al2 O4 C44 -79.6(9) . . . . ?
O5 Al2 O4 Na1 7.2(3) . . . . ?
O3 Al2 O4 Na1 113.2(2) . . . . ?
C70 Al2 O4 Na1 -116.6(3) . . . . ?
Na2 Al2 O4 Na1 55.5(2) . . . . ?
O5 Al2 O3 C32 141.1(7) . . . . ?
O4 Al2 O3 C32 34.1(7) . . . . ?
C70 Al2 O3 C32 -94.3(7) . . . . ?
Na1 Al2 O3 C32 92.2(7) . . . . ?
Na2 Al2 O3 C32 144.2(7) . . . . ?
O5 Al2 O3 Na2 -3.1(2) . . . . ?
O4 Al2 O3 Na2 -110.1(3) . . . . ?
C70 Al2 O3 Na2 121.6(3) . . . . ?
Na1 Al2 O3 Na2 -52.0(2) . . . . ?
C10 C9 C8 C13 -1.2(11) . . . . ?
C10 C9 C8 C7 179.0(7) . . . . ?
C6 C7 C8 C9 87.3(8) . . . . ?
C30 C7 C8 C9 -41.3(9) . . . . ?
C6 C7 C8 C13 -92.5(8) . . . . ?
C30 C7 C8 C13 138.9(7) . . . . ?
Al1 O2 C13 C8 38.3(12) . . . . ?
Na2 O2 C13 C8 -78.5(7) . . . . ?
Al1 O2 C13 C12 -145.7(7) . . . . ?
Na2 O2 C13 C12 97.5(6) . . . . ?
Al1 O2 C13 Na2 116.8(8) . . . . ?
C9 C8 C13 O2 176.5(6) . . . . ?
C7 C8 C13 O2 -3.7(10) . . . . ?
C9 C8 C13 C12 0.5(10) . . . . ?
C7 C8 C13 C12 -179.7(6) . . . . ?
C9 C8 C13 Na2 126.6(6) . . . . ?
C7 C8 C13 Na2 -53.6(6) . . . . ?
C11 C12 C13 O2 -175.9(6) . . . . ?
C26 C12 C13 O2 6.2(11) . . . . ?
C11 C12 C13 C8 0.1(10) . . . . ?
C26 C12 C13 C8 -177.8(7) . . . . ?
C11 C12 C13 Na2 -119.8(6) . . . . ?
C26 C12 C13 Na2 62.2(8) . . . . ?
Al1 O1 C1 C6 -46.3(10) . . . . ?
Na1 O1 C1 C6 72.2(7) . . . . ?
Al1 O1 C1 C2 139.0(6) . . . . ?
Na1 O1 C1 C2 -102.5(6) . . . . ?
Al1 O1 C1 Na1 -118.5(7) . . . . ?
C3 C2 C1 O1 178.5(6) . . . . ?
C14 C2 C1 O1 -1.7(10) . . . . ?
C3 C2 C1 C6 3.9(10) . . . . ?
C14 C2 C1 C6 -176.3(7) . . . . ?
C3 C2 C1 Na1 122.3(6) . . . . ?
C14 C2 C1 Na1 -57.9(8) . . . . ?
Al2 O3 C32 C33 125.2(7) . . . . ?
Na2 O3 C32 C33 -98.6(7) . . . . ?
Al2 O3 C32 C37 -57.5(10) . . . . ?
Na2 O3 C32 C37 78.7(8) . . . . ?
O3 C32 C33 C34 -178.7(7) . . . . ?
C37 C32 C33 C34 4.0(12) . . . . ?
O3 C32 C33 C45 0.8(12) . . . . ?
C37 C32 C33 C45 -176.5(8) . . . . ?
C13 C12 C11 C10 -0.2(11) . . . . ?
C26 C12 C11 C10 177.8(7) . . . . ?
O1 C1 C6 C5 -179.7(6) . . . . ?
C2 C1 C6 C5 -5.0(10) . . . . ?
Na1 C1 C6 C5 -133.6(6) . . . . ?
O1 C1 C6 C7 -0.4(10) . . . . ?
C2 C1 C6 C7 174.2(6) . . . . ?
Na1 C1 C6 C7 45.7(7) . . . . ?
C30 C7 C6 C5 48.6(9) . . . . ?
C8 C7 C6 C5 -79.2(8) . . . . ?
C30 C7 C6 C1 -130.7(7) . . . . ?
C8 C7 C6 C1 101.5(8) . . . . ?
O3 C32 C37 C36 177.9(7) . . . . ?
C33 C32 C37 C36 -4.7(11) . . . . ?
O3 C32 C37 C38 -3.0(10) . . . . ?
C33 C32 C37 C38 174.4(7) . . . . ?
C39 C38 C37 C36 -76.2(9) . . . . ?
C71 C38 C37 C36 52.1(9) . . . . ?
C39 C38 C37 C32 104.7(8) . . . . ?
C71 C38 C37 C32 -127.0(8) . . . . ?
C8 C9 C10 C11 1.1(11) . . . . ?
C8 C9 C10 C22 -178.5(7) . . . . ?
C12 C11 C10 C9 -0.4(11) . . . . ?
C12 C11 C10 C22 179.2(7) . . . . ?
C3 C2 C14 C16 -2.2(10) . . . . ?
C1 C2 C14 C16 178.0(7) . . . . ?
C3 C2 C14 C15 -122.2(8) . . . . ?
C1 C2 C14 C15 58.0(9) . . . . ?
C3 C2 C14 C17 117.4(8) . . . . ?
C1 C2 C14 C17 -62.5(9) . . . . ?
C9 C10 C22 C25 54.6(10) . . . . ?
C11 C10 C22 C25 -125.0(9) . . . . ?
C9 C10 C22 C23 175.6(7) . . . . ?
C11 C10 C22 C23 -4.0(11) . . . . ?
C9 C10 C22 C24 -66.0(9) . . . . ?
C11 C10 C22 C24 114.4(8) . . . . ?
C39 C40 C41 C42 1.2(12) . . . . ?
C39 C40 C41 C53 177.3(8) . . . . ?
C44 C43 C57 C59 -51.3(10) . . . . ?
C42 C43 C57 C59 129.0(8) . . . . ?
C44 C43 C57 C60 68.5(9) . . . . ?
C42 C43 C57 C60 -111.2(8) . . . . ?
C44 C43 C57 C58 -172.6(7) . . . . ?
C42 C43 C57 C58 7.7(11) . . . . ?
Na1 C59 C57 C43 19.1(9) . . . . ?
Na1 C59 C57 C60 -100.7(7) . . . . ?
Na1 C59 C57 C58 143.5(6) . . . . ?
C11 C12 C26 C27 -115.6(8) . . . . ?
C13 C12 C26 C27 62.3(10) . . . . ?
C11 C12 C26 C29 5.0(12) . . . . ?
C13 C12 C26 C29 -177.1(8) . . . . ?
C11 C12 C26 C28 123.4(8) . . . . ?
C13 C12 C26 C28 -58.7(10) . . . . ?
C32 C33 C34 C35 -1.0(13) . . . . ?
C45 C33 C34 C35 179.6(8) . . . . ?
C36 C35 C34 C33 -1.4(13) . . . . ?
C49 C35 C34 C33 180.0(9) . . . . ?
C40 C41 C42 C43 0.0(12) . . . . ?
C53 C41 C42 C43 -176.1(8) . . . . ?
C44 C43 C42 C41 1.3(11) . . . . ?
C57 C43 C42 C41 -179.0(7) . . . . ?
Al2 O4 C44 C39 43.7(12) . . . . ?
Na1 O4 C44 C39 -88.2(6) . . . . ?
Al2 O4 C44 C43 -140.6(7) . . . . ?
Na1 O4 C44 C43 87.5(7) . . . . ?
C42 C43 C44 O4 -179.4(6) . . . . ?
C57 C43 C44 O4 0.9(11) . . . . ?
C42 C43 C44 C39 -3.8(10) . . . . ?
C57 C43 C44 C39 176.5(7) . . . . ?
C41 C40 C39 C44 -3.7(11) . . . . ?
C41 C40 C39 C38 177.8(7) . . . . ?
O4 C44 C39 C40 -179.4(6) . . . . ?
C43 C44 C39 C40 5.0(10) . . . . ?
O4 C44 C39 C38 -0.8(10) . . . . ?
C43 C44 C39 C38 -176.5(6) . . . . ?
C37 C38 C39 C40 87.3(8) . . . . ?
C71 C38 C39 C40 -40.3(10) . . . . ?
C37 C38 C39 C44 -91.2(8) . . . . ?
C71 C38 C39 C44 141.2(7) . . . . ?
C3 C4 C5 C6 -1.2(11) . . . . ?
C18 C4 C5 C6 179.2(7) . . . . ?
C1 C6 C5 C4 3.7(11) . . . . ?
C7 C6 C5 C4 -175.5(6) . . . . ?
C5 C4 C18 C20 -54.0(11) . . . . ?
C3 C4 C18 C20 126.5(9) . . . . ?
C5 C4 C18 C19 -176.7(9) . . . . ?
C3 C4 C18 C19 3.7(13) . . . . ?
C5 C4 C18 C21 63.2(10) . . . . ?
C3 C4 C18 C21 -116.3(9) . . . . ?
C1 C2 C3 C4 -1.3(11) . . . . ?
C14 C2 C3 C4 178.9(7) . . . . ?
C5 C4 C3 C2 0.0(11) . . . . ?
C18 C4 C3 C2 179.5(7) . . . . ?
C34 C35 C36 C37 0.7(13) . . . . ?
C49 C35 C36 C37 179.3(9) . . . . ?
C32 C37 C36 C35 2.4(12) . . . . ?
C38 C37 C36 C35 -176.8(7) . . . . ?
C42 C41 C53 C56 -9.8(14) . . . . ?
C40 C41 C53 C56 174.4(11) . . . . ?
C42 C41 C53 C54 -135.1(9) . . . . ?
C40 C41 C53 C54 49.1(12) . . . . ?
C42 C41 C53 C55 108.7(10) . . . . ?
C40 C41 C53 C55 -67.1(11) . . . . ?
C32 C33 C45 C48 176.2(9) . . . . ?
C34 C33 C45 C48 -4.4(13) . . . . ?
C32 C33 C45 C47 54.4(11) . . . . ?
C34 C33 C45 C47 -126.2(9) . . . . ?
C32 C33 C45 C46 -63.8(11) . . . . ?
C34 C33 C45 C46 115.6(9) . . . . ?
C36 C35 C49 C51 -143.0(14) . . . . ?
C34 C35 C49 C51 35.6(19) . . . . ?
C36 C35 C49 C50 9.6(17) . . . . ?
C34 C35 C49 C50 -171.8(12) . . . . ?
C36 C35 C49 C52 109.5(12) . . . . ?
C34 C35 C49 C52 -71.8(13) . . . . ?
C1 O1 Na1 O6 9.5(5) . . . . ?
Al1 O1 Na1 O6 155.3(2) . . . . ?
C1 O1 Na1 O5 -144.8(4) . . . . ?
Al1 O1 Na1 O5 0.91(19) . . . . ?
C1 O1 Na1 O4 -170.4(4) . . . . ?
Al1 O1 Na1 O4 -24.6(4) . . . . ?
Al1 O1 Na1 C1 145.8(5) . . . . ?
C1 O1 Na1 Al1 -145.8(5) . . . . ?
C1 O1 Na1 Al2 -158.8(4) . . . . ?
Al1 O1 Na1 Al2 -13.1(2) . . . . ?
C1 O1 Na1 C59 109.3(5) . . . . ?
Al1 O1 Na1 C59 -104.9(3) . . . . ?
Al2 O5 Na1 O6 103.4(6) . . . . ?
Al1 O5 Na1 O6 -103.0(6) . . . . ?
Na2 O5 Na1 O6 -1.0(7) . . . . ?
Al2 O5 Na1 O1 -154.5(2) . . . . ?
Al1 O5 Na1 O1 -0.93(19) . . . . ?
Na2 O5 Na1 O1 101.0(3) . . . . ?
Al2 O5 Na1 O4 5.7(2) . . . . ?
Al1 O5 Na1 O4 159.3(2) . . . . ?
Na2 O5 Na1 O4 -98.8(3) . . . . ?
Al2 O5 Na1 C1 -168.9(2) . . . . ?
Al1 O5 Na1 C1 -15.3(2) . . . . ?
Na2 O5 Na1 C1 86.7(3) . . . . ?
Al2 O5 Na1 Al1 -153.6(3) . . . . ?
Na2 O5 Na1 Al1 102.0(3) . . . . ?
Al1 O5 Na1 Al2 153.6(3) . . . . ?
Na2 O5 Na1 Al2 -104.4(3) . . . . ?
Al2 O5 Na1 C59 -39.5(3) . . . . ?
Al1 O5 Na1 C59 114.1(2) . . . . ?
Na2 O5 Na1 C59 -144.0(3) . . . . ?
C44 O4 Na1 O6 -3.7(5) . . . . ?
Al2 O4 Na1 O6 -159.7(3) . . . . ?
C44 O4 Na1 O1 176.2(4) . . . . ?
Al2 O4 Na1 O1 20.2(4) . . . . ?
C44 O4 Na1 O5 150.5(5) . . . . ?
Al2 O4 Na1 O5 -5.50(19) . . . . ?
C44 O4 Na1 C1 165.1(6) . . . . ?
Al2 O4 Na1 C1 9.1(7) . . . . ?
C44 O4 Na1 Al1 162.2(4) . . . . ?
Al2 O4 Na1 Al1 6.2(2) . . . . ?
C44 O4 Na1 Al2 156.0(6) . . . . ?
C44 O4 Na1 C59 -76.3(5) . . . . ?
Al2 O4 Na1 C59 127.7(3) . . . . ?
O1 C1 Na1 O6 -171.3(4) . . . . ?
C6 C1 Na1 O6 65.6(5) . . . . ?
C2 C1 Na1 O6 -64.8(6) . . . . ?
C6 C1 Na1 O1 -123.1(7) . . . . ?
C2 C1 Na1 O1 106.6(7) . . . . ?
O1 C1 Na1 O5 32.5(4) . . . . ?
C6 C1 Na1 O5 -90.6(5) . . . . ?
C2 C1 Na1 O5 139.1(5) . . . . ?
O1 C1 Na1 O4 19.0(8) . . . . ?
C6 C1 Na1 O4 -104.1(7) . . . . ?
C2 C1 Na1 O4 125.5(7) . . . . ?
O1 C1 Na1 Al1 22.4(3) . . . . ?
C6 C1 Na1 Al1 -100.7(5) . . . . ?
C2 C1 Na1 Al1 129.0(6) . . . . ?
O1 C1 Na1 Al2 25.2(5) . . . . ?
C6 C1 Na1 Al2 -97.9(5) . . . . ?
C2 C1 Na1 Al2 131.8(5) . . . . ?
O1 C1 Na1 C59 -87.2(5) . . . . ?
C6 C1 Na1 C59 149.7(5) . . . . ?
C2 C1 Na1 C59 19.4(7) . . . . ?
O5 Al1 Na1 O6 138.0(4) . . . . ?
O1 Al1 Na1 O6 -40.5(4) . . . . ?
O2 Al1 Na1 O6 57.1(4) . . . . ?
C31 Al1 Na1 O6 -129.6(5) . . . . ?
Na2 Al1 Na1 O6 100.9(4) . . . . ?
O5 Al1 Na1 O1 178.5(3) . . . . ?
O2 Al1 Na1 O1 97.5(3) . . . . ?
C31 Al1 Na1 O1 -89.1(4) . . . . ?
Na2 Al1 Na1 O1 141.3(2) . . . . ?
O1 Al1 Na1 O5 -178.5(3) . . . . ?
O2 Al1 Na1 O5 -81.0(3) . . . . ?
C31 Al1 Na1 O5 92.4(4) . . . . ?
Na2 Al1 Na1 O5 -37.2(2) . . . . ?
O5 Al1 Na1 O4 -19.5(2) . . . . ?
O1 Al1 Na1 O4 162.0(3) . . . . ?
O2 Al1 Na1 O4 -100.5(3) . . . . ?
C31 Al1 Na1 O4 72.9(4) . . . . ?
Na2 Al1 Na1 O4 -56.69(16) . . . . ?
O5 Al1 Na1 C1 161.8(3) . . . . ?
O1 Al1 Na1 C1 -16.7(3) . . . . ?
O2 Al1 Na1 C1 80.8(3) . . . . ?
C31 Al1 Na1 C1 -105.8(4) . . . . ?
Na2 Al1 Na1 C1 124.6(2) . . . . ?
O5 Al1 Na1 Al2 -15.7(2) . . . . ?
O1 Al1 Na1 Al2 165.8(2) . . . . ?
O2 Al1 Na1 Al2 -96.6(2) . . . . ?
C31 Al1 Na1 Al2 76.7(3) . . . . ?
Na2 Al1 Na1 Al2 -52.84(9) . . . . ?
O5 Al1 Na1 C59 -84.2(3) . . . . ?
O1 Al1 Na1 C59 97.3(3) . . . . ?
O2 Al1 Na1 C59 -165.2(3) . . . . ?
C31 Al1 Na1 C59 8.2(4) . . . . ?
Na2 Al1 Na1 C59 -121.4(2) . . . . ?
O5 Al2 Na1 O6 -137.5(4) . . . . ?
O4 Al2 Na1 O6 33.3(4) . . . . ?
O3 Al2 Na1 O6 -63.0(4) . . . . ?
C70 Al2 Na1 O6 124.0(5) . . . . ?
Na2 Al2 Na1 O6 -101.0(3) . . . . ?
O5 Al2 Na1 O1 24.0(2) . . . . ?
O4 Al2 Na1 O1 -165.2(3) . . . . ?
O3 Al2 Na1 O1 98.5(3) . . . . ?
C70 Al2 Na1 O1 -74.5(4) . . . . ?
Na2 Al2 Na1 O1 60.49(16) . . . . ?
O4 Al2 Na1 O5 170.8(3) . . . . ?
O3 Al2 Na1 O5 74.4(3) . . . . ?
C70 Al2 Na1 O5 -98.5(4) . . . . ?
Na2 Al2 Na1 O5 36.5(2) . . . . ?
O5 Al2 Na1 O4 -170.8(3) . . . . ?
O3 Al2 Na1 O4 -96.3(3) . . . . ?
C70 Al2 Na1 O4 90.7(4) . . . . ?
Na2 Al2 Na1 O4 -134.3(2) . . . . ?
O5 Al2 Na1 C1 13.3(3) . . . . ?
O4 Al2 Na1 C1 -175.9(3) . . . . ?
O3 Al2 Na1 C1 87.7(3) . . . . ?
C70 Al2 Na1 C1 -85.2(4) . . . . ?
Na2 Al2 Na1 C1 49.8(2) . . . . ?
O5 Al2 Na1 Al1 15.9(2) . . . . ?
O4 Al2 Na1 Al1 -173.4(2) . . . . ?
O3 Al2 Na1 Al1 90.3(2) . . . . ?
C70 Al2 Na1 Al1 -82.7(3) . . . . ?
Na2 Al2 Na1 Al1 52.33(9) . . . . ?
O5 Al2 Na1 C59 144.2(3) . . . . ?
O4 Al2 Na1 C59 -45.0(3) . . . . ?
O3 Al2 Na1 C59 -141.3(3) . . . . ?
C70 Al2 Na1 C59 45.7(4) . . . . ?
Na2 Al2 Na1 C59 -179.31(18) . . . . ?
C57 C59 Na1 O6 -89.4(6) . . . . ?
C57 C59 Na1 O1 155.2(6) . . . . ?
C57 C59 Na1 O5 76.5(7) . . . . ?
C57 C59 Na1 O4 28.9(6) . . . . ?
C57 C59 Na1 C1 -174.9(6) . . . . ?
C57 C59 Na1 Al1 114.1(6) . . . . ?
C57 C59 Na1 Al2 55.8(6) . . . . ?
Al2 O5 Na2 O7 -89.3(6) . . . . ?
Al1 O5 Na2 O7 115.0(6) . . . . ?
Na1 O5 Na2 O7 14.0(7) . . . . ?
Al2 O5 Na2 O3 -2.5(2) . . . . ?
Al1 O5 Na2 O3 -158.2(3) . . . . ?
Na1 O5 Na2 O3 100.8(3) . . . . ?
Al2 O5 Na2 O2 162.4(3) . . . . ?
Al1 O5 Na2 O2 6.7(2) . . . . ?
Na1 O5 Na2 O2 -94.3(3) . . . . ?
Al2 O5 Na2 Al1 155.7(3) . . . . ?
Na1 O5 Na2 Al1 -101.0(3) . . . . ?
Al2 O5 Na2 C13 177.1(2) . . . . ?
Al1 O5 Na2 C13 21.5(2) . . . . ?
Na1 O5 Na2 C13 -79.5(3) . . . . ?
Al1 O5 Na2 Al2 -155.7(3) . . . . ?
Na1 O5 Na2 Al2 103.3(3) . . . . ?
C32 O3 Na2 O7 4.9(6) . . . . ?
Al2 O3 Na2 O7 155.0(3) . . . . ?
C32 O3 Na2 O5 -147.7(5) . . . . ?
Al2 O3 Na2 O5 2.43(19) . . . . ?
C32 O3 Na2 O2 -167.7(5) . . . . ?
Al2 O3 Na2 O2 -17.6(4) . . . . ?
C32 O3 Na2 Al1 -159.9(5) . . . . ?
Al2 O3 Na2 Al1 -9.8(2) . . . . ?
C32 O3 Na2 C13 -148.5(7) . . . . ?
Al2 O3 Na2 C13 1.6(7) . . . . ?
C32 O3 Na2 Al2 -150.1(6) . . . . ?
C13 O2 Na2 O7 -9.3(5) . . . . ?
Al1 O2 Na2 O7 -158.7(3) . . . . ?
C13 O2 Na2 O5 142.8(4) . . . . ?
Al1 O2 Na2 O5 -6.54(19) . . . . ?
C13 O2 Na2 O3 162.8(4) . . . . ?
Al1 O2 Na2 O3 13.4(4) . . . . ?
C13 O2 Na2 Al1 149.3(5) . . . . ?
Al1 O2 Na2 C13 -149.3(5) . . . . ?
C13 O2 Na2 Al2 152.6(4) . . . . ?
Al1 O2 Na2 Al2 3.2(2) . . . . ?
O5 Al1 Na2 O7 -131.3(5) . . . . ?
O1 Al1 Na2 O7 -57.4(5) . . . . ?
O2 Al1 Na2 O7 37.7(5) . . . . ?
C31 Al1 Na2 O7 132.1(6) . . . . ?
Na1 Al1 Na2 O7 -93.0(5) . . . . ?
O1 Al1 Na2 O5 74.0(3) . . . . ?
O2 Al1 Na2 O5 169.1(3) . . . . ?
C31 Al1 Na2 O5 -96.6(4) . . . . ?
Na1 Al1 Na2 O5 38.3(2) . . . . ?
O5 Al1 Na2 O3 20.6(2) . . . . ?
O1 Al1 Na2 O3 94.5(3) . . . . ?
O2 Al1 Na2 O3 -170.4(3) . . . . ?
C31 Al1 Na2 O3 -76.0(4) . . . . ?
Na1 Al1 Na2 O3 58.91(17) . . . . ?
O5 Al1 Na2 O2 -169.1(3) . . . . ?
O1 Al1 Na2 O2 -95.1(3) . . . . ?
C31 Al1 Na2 O2 94.3(4) . . . . ?
Na1 Al1 Na2 O2 -130.7(2) . . . . ?
O5 Al1 Na2 C13 -154.3(3) . . . . ?
O1 Al1 Na2 C13 -80.4(3) . . . . ?
O2 Al1 Na2 C13 14.7(3) . . . . ?
C31 Al1 Na2 C13 109.1(4) . . . . ?
Na1 Al1 Na2 C13 -116.00(19) . . . . ?
O5 Al1 Na2 Al2 14.4(2) . . . . ?
O1 Al1 Na2 Al2 88.4(2) . . . . ?
O2 Al1 Na2 Al2 -176.5(2) . . . . ?
C31 Al1 Na2 Al2 -82.2(3) . . . . ?
Na1 Al1 Na2 Al2 52.77(9) . . . . ?
O2 C13 Na2 O7 171.7(5) . . . . ?
C8 C13 Na2 O7 -67.6(5) . . . . ?
C12 C13 Na2 O7 62.2(6) . . . . ?
O2 C13 Na2 O5 -34.3(4) . . . . ?
C8 C13 Na2 O5 86.4(5) . . . . ?
C12 C13 Na2 O5 -143.7(5) . . . . ?
O2 C13 Na2 O3 -33.5(8) . . . . ?
C8 C13 Na2 O3 87.2(7) . . . . ?
C12 C13 Na2 O3 -143.0(6) . . . . ?
C8 C13 Na2 O2 120.7(7) . . . . ?
C12 C13 Na2 O2 -109.4(7) . . . . ?
O2 C13 Na2 Al1 -20.3(3) . . . . ?
C8 C13 Na2 Al1 100.5(5) . . . . ?
C12 C13 Na2 Al1 -129.7(6) . . . . ?
O2 C13 Na2 Al2 -32.5(5) . . . . ?
C8 C13 Na2 Al2 88.3(5) . . . . ?
C12 C13 Na2 Al2 -141.9(5) . . . . ?
O5 Al2 Na2 O7 138.7(4) . . . . ?
O4 Al2 Na2 O7 60.8(4) . . . . ?
O3 Al2 Na2 O7 -37.2(4) . . . . ?
C70 Al2 Na2 O7 -128.6(5) . . . . ?
Na1 Al2 Na2 O7 101.0(4) . . . . ?
O4 Al2 Na2 O5 -77.9(3) . . . . ?
O3 Al2 Na2 O5 -175.9(3) . . . . ?
C70 Al2 Na2 O5 92.7(4) . . . . ?
Na1 Al2 Na2 O5 -37.7(2) . . . . ?
O5 Al2 Na2 O3 175.9(3) . . . . ?
O4 Al2 Na2 O3 98.0(3) . . . . ?
C70 Al2 Na2 O3 -91.4(4) . . . . ?
Na1 Al2 Na2 O3 138.2(2) . . . . ?
O5 Al2 Na2 O2 -16.7(2) . . . . ?
O4 Al2 Na2 O2 -94.6(3) . . . . ?
O3 Al2 Na2 O2 167.4(3) . . . . ?
C70 Al2 Na2 O2 76.0(4) . . . . ?
Na1 Al2 Na2 O2 -54.42(16) . . . . ?
O5 Al2 Na2 Al1 -14.7(2) . . . . ?
O4 Al2 Na2 Al1 -92.5(2) . . . . ?
O3 Al2 Na2 Al1 169.4(2) . . . . ?
C70 Al2 Na2 Al1 78.0(4) . . . . ?
Na1 Al2 Na2 Al1 -52.38(9) . . . . ?
O5 Al2 Na2 C13 -3.4(3) . . . . ?
O4 Al2 Na2 C13 -81.3(3) . . . . ?
O3 Al2 Na2 C13 -179.3(3) . . . . ?
C70 Al2 Na2 C13 89.3(4) . . . . ?
Na1 Al2 Na2 C13 -41.1(2) . . . . ?
O1 Na1 O6 C61 -160.1(7) . . . . ?
O5 Na1 O6 C61 -68.0(10) . . . . ?
O4 Na1 O6 C61 19.8(8) . . . . ?
C1 Na1 O6 C61 -156.1(8) . . . . ?
Al1 Na1 O6 C61 -136.2(7) . . . . ?
Al2 Na1 O6 C61 -0.1(9) . . . . ?
C59 Na1 O6 C61 78.4(8) . . . . ?
O1 Na1 O6 C62 15.3(7) . . . . ?
O5 Na1 O6 C62 107.4(8) . . . . ?
O4 Na1 O6 C62 -164.8(6) . . . . ?
C1 Na1 O6 C62 19.4(7) . . . . ?
Al1 Na1 O6 C62 39.3(8) . . . . ?
Al2 Na1 O6 C62 175.3(6) . . . . ?
C59 Na1 O6 C62 -106.2(7) . . . . ?
C62 O6 C61 C64 -31.3(11) . . . . ?
Na1 O6 C61 C64 144.8(8) . . . . ?
C61 O6 C62 C63 21.9(11) . . . . ?
Na1 O6 C62 C63 -154.3(7) . . . . ?
O6 C62 C63 C64 -4.5(13) . . . . ?
O5 Na2 O7 C66 -95.6(13) . . . . ?
O3 Na2 O7 C66 -173.0(11) . . . . ?
O2 Na2 O7 C66 1.1(12) . . . . ?
Al1 Na2 O7 C66 -22.1(14) . . . . ?
C13 Na2 O7 C66 -2.8(12) . . . . ?
Al2 Na2 O7 C66 -151.6(11) . . . . ?
O5 Na2 O7 C65 88.4(11) . . . . ?
O3 Na2 O7 C65 11.0(10) . . . . ?
O2 Na2 O7 C65 -174.8(9) . . . . ?
Al1 Na2 O7 C65 161.9(8) . . . . ?
C13 Na2 O7 C65 -178.8(10) . . . . ?
Al2 Na2 O7 C65 32.4(12) . . . . ?
C66 O7 C65 C68 11.1(18) . . . . ?
Na2 O7 C65 C68 -172.3(11) . . . . ?
O6 C61 C64 C63 28.1(14) . . . . ?
C62 C63 C64 C61 -14.2(15) . . . . ?
C65 O7 C66 C67 -4(2) . . . . ?
Na2 O7 C66 C67 179.3(11) . . . . ?
O7 C66 C67 C68 -5(2) . . . . ?
O7 C65 C68 C67 -14(2) . . . . ?
C66 C67 C68 C65 12(2) . . . . ?
