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#$Date: 2023-11-10 21:21:08 +0200 (Fri, 10 Nov 2023) $
#$Revision: 287519 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/03/7710376.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_7710376
loop_
_publ_author_name
'Petrus, Rafał'
'Lis, Tadeusz'
'Kowaliński, Adrian'
_publ_section_title
;
 Use of heterometallic magnesium-alkali metal aryloxides in ring-opening
 polymerization of cyclic esters
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00731B
_journal_year                    2022
_chemical_formula_moiety         'C114 H110 Al Mg6 Na4 O49, C4 H8 O'
_chemical_formula_sum            'C118 H118 Al Mg6 Na4 O50'
_chemical_formula_weight         2600.92
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2022-04-26 deposited with the CCDC.	2022-05-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.43(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   58.522(18)
_cell_length_b                   15.832(5)
_cell_length_c                   27.991(12)
_cell_measurement_reflns_used    6154
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.7510
_cell_measurement_theta_min      1.6930
_cell_volume                     24604(17)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2011)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2011)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2011)'
_computing_molecular_graphics    'DIAMOND  (Brandenburg, 2007)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Xcalibur, Ruby'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0948
_diffrn_reflns_av_unetI/netI     0.2176
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       73
_diffrn_reflns_limit_h_min       -55
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            54054
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         1.467
_exptl_absorpt_coefficient_mu    0.154
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_correction_T_min  0.973
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_description       plate
_exptl_crystal_F_000             10840
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.821
_refine_diff_density_min         -0.438
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1628
_refine_ls_number_reflns         24832
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      0.977
_refine_ls_R_factor_all          0.2219
_refine_ls_R_factor_gt           0.0782
_refine_ls_shift/su_max          0.048
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0728P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1564
_refine_ls_wR_factor_ref         0.2427
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8570
_reflns_number_total             24832
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt00731b2.cif
_cod_data_source_block           6_CCDC1
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7710376
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.970
_shelx_estimated_absorpt_t_max   0.992
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Na1 Na 0.35458(4) 0.83921(13) 0.36635(8) 0.0404(6) Uani 1 1 d . . . . .
Na2 Na 0.37887(4) 0.54355(14) 0.38492(8) 0.0420(6) Uani 1 1 d . . . . .
Na3 Na 0.34189(4) 0.66146(14) 0.51085(8) 0.0391(6) Uani 1 1 d . . . . .
Na4 Na 0.42379(4) 0.74976(15) 0.51378(8) 0.0451(7) Uani 1 1 d . . . . .
Mg1 Mg 0.33507(4) 0.65116(12) 0.31838(7) 0.0351(5) Uani 1 1 d . . . . .
Mg2 Mg 0.32370(4) 0.55472(12) 0.40552(7) 0.0347(5) Uani 1 1 d . . . . .
Mg3 Mg 0.38284(4) 0.81752(12) 0.55896(7) 0.0363(5) Uani 1 1 d . . . . .
Mg4 Mg 0.33792(4) 0.86599(12) 0.46963(7) 0.0359(5) Uani 1 1 d . . . . .
Mg5 Mg 0.42810(4) 0.65027(12) 0.41198(7) 0.0365(5) Uani 1 1 d . . . . .
Mg6 Mg 0.41452(4) 0.84073(12) 0.40612(7) 0.0398(5) Uani 1 1 d . . . . .
Al1 Al 0.37437(3) 0.69900(11) 0.44450(6) 0.0336(5) Uani 1 1 d . . . . .
O5 O 0.35749(7) 0.5958(2) 0.44523(13) 0.0322(10) Uani 1 1 d . . . . .
H5 H 0.3589 0.5571 0.4665 0.18(5) Uiso 1 1 d R . . . .
O1 O 0.36484(7) 0.6873(2) 0.37300(12) 0.0320(10) Uani 1 1 d . . . . .
H1 H 0.3746 0.7072 0.3595 0.020(15) Uiso 1 1 d R . . . .
O2 O 0.38274(7) 0.7137(2) 0.51594(13) 0.0328(10) Uani 1 1 d . . . . .
H2 H 0.3910 0.6741 0.5329 0.04(2) Uiso 1 1 d R . . . .
O3 O 0.34638(7) 0.7605(2) 0.43964(13) 0.0316(10) Uani 1 1 d . . . . .
H3 H 0.3343 0.7386 0.4186 0.039(19) Uiso 1 1 d R . . . .
O4 O 0.40368(7) 0.6409(2) 0.45038(14) 0.0335(10) Uani 1 1 d . . . . .
H4 H 0.4074 0.5941 0.4649 0.12(4) Uiso 1 1 d R . . . .
O6 O 0.39110(7) 0.8008(2) 0.43968(13) 0.0339(10) Uani 1 1 d . . . . .
H6 H 0.3869 0.8385 0.4563 0.032(18) Uiso 1 1 d R . . . .
O1A O 0.33680(7) 0.5250(2) 0.34436(13) 0.0355(10) Uani 1 1 d . . . . .
C1A C 0.33338(11) 0.4570(4) 0.3145(2) 0.0339(15) Uani 1 1 d . . . . .
C2A C 0.32202(11) 0.3850(4) 0.3239(2) 0.0384(16) Uani 1 1 d . . . . .
H2A H 0.3159 0.3852 0.3516 0.046 Uiso 1 1 calc R U . . .
C3A C 0.31922(11) 0.3139(4) 0.2950(2) 0.0406(16) Uani 1 1 d . . . . .
H3A H 0.3115 0.2658 0.3031 0.049 Uiso 1 1 calc R U . . .
C4A C 0.32752(12) 0.3115(4) 0.2544(2) 0.0458(17) Uani 1 1 d . . . . .
H4A H 0.3256 0.2619 0.2344 0.055 Uiso 1 1 calc R U . . .
C5A C 0.33871(12) 0.3814(4) 0.2427(2) 0.0446(17) Uani 1 1 d . . . . .
H5A H 0.3440 0.3801 0.2140 0.053 Uiso 1 1 calc R U . . .
C6A C 0.34240(11) 0.4546(3) 0.2726(2) 0.0333(15) Uani 1 1 d . . . . .
C7A C 0.35439(12) 0.5258(4) 0.2599(2) 0.0397(16) Uani 1 1 d . . . . .
O2A O 0.35600(7) 0.5977(3) 0.27767(14) 0.0402(11) Uani 1 1 d . . . . .
O3A O 0.36542(8) 0.5092(3) 0.22560(14) 0.0456(11) Uani 1 1 d . . . . .
C8A C 0.37812(12) 0.5788(4) 0.2107(2) 0.054(2) Uani 1 1 d . . . . .
H8A1 H 0.3669 0.6254 0.1975 0.082 Uiso 1 1 calc R U . . .
H8A2 H 0.3848 0.5594 0.1847 0.082 Uiso 1 1 calc R U . . .
H8A3 H 0.3912 0.5984 0.2401 0.082 Uiso 1 1 calc R U . . .
O1B O 0.31352(7) 0.6639(2) 0.36430(13) 0.0339(10) Uani 1 1 d . . . . .
C1B C 0.29107(12) 0.6962(4) 0.34445(19) 0.0346(15) Uani 1 1 d . . . . .
C2B C 0.28867(12) 0.7837(4) 0.3357(2) 0.0407(16) Uani 1 1 d . . . . .
H2B H 0.3025 0.8189 0.3448 0.049 Uiso 1 1 calc R U . . .
C3B C 0.26580(12) 0.8188(4) 0.3135(2) 0.0415(16) Uani 1 1 d . . . . .
H3B H 0.2642 0.8779 0.3078 0.050 Uiso 1 1 calc R U . . .
C4B C 0.24537(12) 0.7680(4) 0.2997(2) 0.0440(17) Uani 1 1 d . . . . .
H4B H 0.2299 0.7925 0.2851 0.053 Uiso 1 1 calc R U . . .
C5B C 0.24761(12) 0.6834(4) 0.3071(2) 0.0415(16) Uani 1 1 d . . . . .
H5B H 0.2335 0.6493 0.2971 0.050 Uiso 1 1 calc R U . . .
C6B C 0.27020(11) 0.6444(4) 0.3292(2) 0.0337(15) Uani 1 1 d . . . . .
C7B C 0.27195(12) 0.5538(4) 0.3348(2) 0.0388(16) Uani 1 1 d . . . . .
O2B O 0.28969(7) 0.5122(2) 0.35928(14) 0.0361(10) Uani 1 1 d . . . . .
O3B O 0.25171(8) 0.5121(3) 0.30978(14) 0.0451(11) Uani 1 1 d . . . . .
C8B C 0.25264(12) 0.4212(4) 0.3139(2) 0.054(2) Uani 1 1 d . . . . .
H8B1 H 0.2366 0.3978 0.2969 0.080 Uiso 1 1 calc R U . . .
H8B2 H 0.2578 0.4051 0.3495 0.080 Uiso 1 1 calc R U . . .
H8B3 H 0.2641 0.3992 0.2980 0.080 Uiso 1 1 calc R U . . .
O1C O 0.33194(7) 0.7671(2) 0.28834(14) 0.0403(11) Uani 1 1 d . . . . .
C1C C 0.31983(11) 0.7919(4) 0.2424(2) 0.0365(15) Uani 1 1 d . . . . .
C2C C 0.32554(12) 0.8725(4) 0.2260(2) 0.0432(17) Uani 1 1 d . . . . .
H2C H 0.3379 0.9057 0.2481 0.052 Uiso 1 1 calc R U . . .
C3C C 0.31349(13) 0.9025(4) 0.1789(2) 0.0500(19) Uani 1 1 d . . . . .
H3C H 0.3178 0.9557 0.1687 0.060 Uiso 1 1 calc R U . . .
C4C C 0.29489(13) 0.8557(4) 0.1457(2) 0.0516(19) Uani 1 1 d . . . . .
H4C H 0.2859 0.8788 0.1140 0.062 Uiso 1 1 calc R U . . .
C5C C 0.28964(13) 0.7766(4) 0.1591(2) 0.0517(19) Uani 1 1 d . . . . .
H5C H 0.2777 0.7435 0.1357 0.062 Uiso 1 1 calc R U . . .
C6C C 0.30176(12) 0.7442(4) 0.2067(2) 0.0414(17) Uani 1 1 d . . . . .
C7C C 0.29607(11) 0.6593(4) 0.2190(2) 0.0383(16) Uani 1 1 d . . . . .
O2C O 0.30559(7) 0.6200(2) 0.25821(13) 0.0373(10) Uani 1 1 d . . . . .
O3C O 0.27836(8) 0.6217(3) 0.18160(14) 0.0466(12) Uani 1 1 d . . . . .
C8C C 0.27261(13) 0.5352(4) 0.1915(2) 0.056(2) Uani 1 1 d . . . . .
H8C1 H 0.2605 0.5123 0.1616 0.084 Uiso 1 1 calc R U . . .
H8C2 H 0.2663 0.5345 0.2200 0.084 Uiso 1 1 calc R U . . .
H8C3 H 0.2872 0.5005 0.1995 0.084 Uiso 1 1 calc R U . . .
O1D O 0.30886(7) 0.5829(2) 0.45944(13) 0.0372(10) Uani 1 1 d . . . . .
C1D C 0.29462(12) 0.5328(4) 0.4737(2) 0.0403(16) Uani 1 1 d . . . . .
C2D C 0.27663(12) 0.5654(4) 0.4925(2) 0.0425(17) Uani 1 1 d . . . . .
H2D H 0.2751 0.6249 0.4943 0.051 Uiso 1 1 calc R U . . .
C3D C 0.26122(12) 0.5151(4) 0.5084(2) 0.0523(19) Uani 1 1 d . . . . .
H3D H 0.2495 0.5403 0.5210 0.063 Uiso 1 1 calc R U . . .
C4D C 0.26269(13) 0.4271(4) 0.5060(2) 0.0531(19) Uani 1 1 d . . . . .
H4D H 0.2520 0.3921 0.5166 0.064 Uiso 1 1 calc R U . . .
C5D C 0.27961(13) 0.3925(4) 0.4883(2) 0.0490(18) Uani 1 1 d . . . . .
H5D H 0.2804 0.3327 0.4862 0.059 Uiso 1 1 calc R U . . .
C6D C 0.29618(11) 0.4420(4) 0.4729(2) 0.0352(15) Uani 1 1 d . . . . .
C7D C 0.31481(12) 0.4024(4) 0.4573(2) 0.0364(16) Uani 1 1 d . . . . .
O2D O 0.32852(7) 0.4363(2) 0.43795(13) 0.0359(10) Uani 1 1 d . . . . .
O3D O 0.31628(8) 0.3173(3) 0.46480(15) 0.0472(12) Uani 1 1 d . . . . .
C8D C 0.33559(13) 0.2748(4) 0.4519(2) 0.0508(19) Uani 1 1 d . . . . .
H8D1 H 0.3364 0.2155 0.4625 0.076 Uiso 1 1 calc R U . . .
H8D2 H 0.3510 0.3026 0.4691 0.076 Uiso 1 1 calc R U . . .
H8D3 H 0.3324 0.2775 0.4154 0.076 Uiso 1 1 calc R U . . .
O1E O 0.34531(7) 0.8103(2) 0.54269(13) 0.0343(10) Uani 1 1 d . . . . .
C1E C 0.33108(12) 0.8293(3) 0.5700(2) 0.0348(15) Uani 1 1 d . . . . .
C2E C 0.34108(12) 0.8415(4) 0.6230(2) 0.0403(16) Uani 1 1 d . . . . .
H2E H 0.3578 0.8326 0.6390 0.048 Uiso 1 1 calc R U . . .
C3E C 0.32668(12) 0.8660(4) 0.6512(2) 0.0407(16) Uani 1 1 d . . . . .
H3E H 0.3338 0.8751 0.6863 0.049 Uiso 1 1 calc R U . . .
C4E C 0.30197(12) 0.8778(4) 0.6292(2) 0.0419(17) Uani 1 1 d . . . . .
H4E H 0.2923 0.8955 0.6489 0.050 Uiso 1 1 calc R U . . .
C5E C 0.29186(12) 0.8634(4) 0.5787(2) 0.0419(16) Uani 1 1 d . . . . .
H5E H 0.2750 0.8702 0.5635 0.050 Uiso 1 1 calc R U . . .
C6E C 0.30597(11) 0.8389(3) 0.5490(2) 0.0335(15) Uani 1 1 d . . . . .
C7E C 0.29421(12) 0.8191(4) 0.4951(2) 0.0378(16) Uani 1 1 d . . . . .
O2E O 0.30394(7) 0.8210(2) 0.46196(14) 0.0368(10) Uani 1 1 d . . . . .
O3E O 0.27109(8) 0.7969(3) 0.48456(14) 0.0436(11) Uani 1 1 d . . . . .
C8E C 0.25905(11) 0.7787(4) 0.4315(2) 0.0527(19) Uani 1 1 d . . . . .
H8E1 H 0.2421 0.7651 0.4263 0.079 Uiso 1 1 calc R U . . .
H8E2 H 0.2669 0.7305 0.4212 0.079 Uiso 1 1 calc R U . . .
H8E3 H 0.2601 0.8282 0.4112 0.079 Uiso 1 1 calc R U . . .
O1F O 0.37350(7) 0.9053(2) 0.50288(13) 0.0345(10) Uani 1 1 d . . . . .
C1F C 0.37855(11) 0.9876(4) 0.5062(2) 0.0359(15) Uani 1 1 d . . . . .
C2F C 0.37672(11) 1.0316(3) 0.4610(2) 0.0398(16) Uani 1 1 d . . . . .
H2F H 0.3723 1.0022 0.4298 0.048 Uiso 1 1 calc R U . . .
C3F C 0.38140(11) 1.1169(4) 0.4624(2) 0.0427(17) Uani 1 1 d . . . . .
H3F H 0.3805 1.1453 0.4320 0.051 Uiso 1 1 calc R U . . .
C4F C 0.38746(12) 1.1627(4) 0.5071(3) 0.0474(18) Uani 1 1 d . . . . .
H4F H 0.3903 1.2218 0.5069 0.057 Uiso 1 1 calc R U . . .
C5F C 0.38923(11) 1.1221(4) 0.5512(2) 0.0415(17) Uani 1 1 d . . . . .
H5F H 0.3934 1.1532 0.5818 0.050 Uiso 1 1 calc R U . . .
C6F C 0.38488(11) 1.0345(4) 0.5517(2) 0.0380(16) Uani 1 1 d . . . . .
C7F C 0.38668(11) 0.9936(4) 0.6000(2) 0.0411(16) Uani 1 1 d . . . . .
O2F O 0.38407(8) 0.9185(2) 0.60622(14) 0.0423(11) Uani 1 1 d . . . . .
O3F O 0.39239(10) 1.0468(3) 0.63906(16) 0.0660(16) Uani 1 1 d . . . . .
C8F C 0.39656(16) 1.0071(4) 0.6876(2) 0.078(3) Uani 1 1 d . . . . .
H8F1 H 0.4021 1.0496 0.7142 0.118 Uiso 1 1 calc R U . . .
H8F2 H 0.4089 0.9632 0.6923 0.118 Uiso 1 1 calc R U . . .
H8F3 H 0.3816 0.9816 0.6891 0.118 Uiso 1 1 calc R U . . .
O1G O 0.41924(7) 0.8339(2) 0.57676(14) 0.0391(11) Uani 1 1 d . . . . .
C1G C 0.43402(13) 0.8406(4) 0.6230(2) 0.0508(19) Uani 1 1 d . . . . .
C2G C 0.45460(14) 0.8911(6) 0.6326(3) 0.084(3) Uani 1 1 d . . . . .
H2G H 0.4577 0.9197 0.6055 0.101 Uiso 1 1 calc R U . . .
C3G C 0.47040(17) 0.9002(7) 0.6804(3) 0.129(5) Uani 1 1 d . . . . .
H3G H 0.4844 0.9337 0.6855 0.155 Uiso 1 1 calc R U . . .
C4G C 0.46625(15) 0.8614(6) 0.7215(3) 0.098(4) Uani 1 1 d . . . . .
H4G H 0.4769 0.8705 0.7547 0.117 Uiso 1 1 calc R U . . .
C5G C 0.44670(13) 0.8101(5) 0.7133(2) 0.067(2) Uani 1 1 d . . . . .
H5G H 0.4440 0.7816 0.7409 0.080 Uiso 1 1 calc R U . . .
C6G C 0.43054(12) 0.7989(4) 0.6652(2) 0.0425(17) Uani 1 1 d . . . . .
C7G C 0.40935(12) 0.7459(4) 0.6588(2) 0.0407(17) Uani 1 1 d . . . . .
O2G O 0.39140(7) 0.7420(2) 0.62119(14) 0.0383(11) Uani 1 1 d . . . . .
O3G O 0.41065(10) 0.6982(4) 0.69784(17) 0.094(2) Uani 1 1 d . . . . .
C8G C 0.38937(17) 0.6470(6) 0.6923(3) 0.127(5) Uani 1 1 d . . . . .
H8G1 H 0.3904 0.6211 0.7248 0.191 Uiso 1 1 calc R U . . .
H8G2 H 0.3883 0.6027 0.6673 0.191 Uiso 1 1 calc R U . . .
H8G3 H 0.3750 0.6828 0.6812 0.191 Uiso 1 1 calc R U . . .
O1H O 0.33041(7) 0.9222(2) 0.40140(14) 0.0385(10) Uani 1 1 d . . . . .
C1H C 0.31622(11) 0.9870(4) 0.3827(2) 0.0383(16) Uani 1 1 d . . . . .
C2H C 0.30835(12) 0.9984(4) 0.3296(2) 0.0439(17) Uani 1 1 d . . . . .
H2H H 0.3135 0.9597 0.3091 0.053 Uiso 1 1 calc R U . . .
C3H C 0.29356(13) 1.0633(4) 0.3073(3) 0.055(2) Uani 1 1 d . . . . .
H3H H 0.2887 1.0692 0.2717 0.066 Uiso 1 1 calc R U . . .
C4H C 0.28551(13) 1.1206(4) 0.3353(3) 0.057(2) Uani 1 1 d . . . . .
H4H H 0.2750 1.1652 0.3194 0.068 Uiso 1 1 calc R U . . .
C5H C 0.29297(12) 1.1118(4) 0.3865(3) 0.0517(19) Uani 1 1 d . . . . .
H5H H 0.2878 1.1519 0.4062 0.062 Uiso 1 1 calc R U . . .
C6H C 0.30801(12) 1.0456(4) 0.4109(2) 0.0404(16) Uani 1 1 d . . . . .
C7H C 0.31518(12) 1.0378(4) 0.4655(2) 0.0426(17) Uani 1 1 d . . . . .
O2H O 0.32643(7) 0.9788(2) 0.49133(14) 0.0379(10) Uani 1 1 d . . . . .
O3H O 0.30878(8) 1.1035(3) 0.48874(17) 0.0538(13) Uani 1 1 d . . . . .
C8H C 0.31575(13) 1.0988(4) 0.5433(2) 0.058(2) Uani 1 1 d . . . . .
H8H1 H 0.3098 1.1489 0.5563 0.087 Uiso 1 1 calc R U . . .
H8H2 H 0.3333 1.0965 0.5574 0.087 Uiso 1 1 calc R U . . .
H8H3 H 0.3088 1.0480 0.5532 0.087 Uiso 1 1 calc R U . . .
O1I O 0.44244(8) 0.7622(2) 0.45068(14) 0.0384(11) Uani 1 1 d . . . . .
C1I C 0.46509(12) 0.7893(4) 0.4727(2) 0.0367(15) Uani 1 1 d . . . . .
C2I C 0.48476(12) 0.7353(4) 0.4754(2) 0.0409(16) Uani 1 1 d . . . . .
H2I H 0.4817 0.6810 0.4603 0.049 Uiso 1 1 calc R U . . .
C3I C 0.50801(12) 0.7594(4) 0.4992(2) 0.0484(18) Uani 1 1 d . . . . .
H3I H 0.5208 0.7216 0.5003 0.058 Uiso 1 1 calc R U . . .
C4I C 0.51323(13) 0.8383(4) 0.5217(3) 0.0533(19) Uani 1 1 d . . . . .
H4I H 0.5294 0.8549 0.5384 0.064 Uiso 1 1 calc R U . . .
C5I C 0.49447(12) 0.8917(4) 0.5193(2) 0.0474(18) Uani 1 1 d . . . . .
H5I H 0.4978 0.9456 0.5348 0.057 Uiso 1 1 calc R U . . .
C6I C 0.47061(12) 0.8695(4) 0.4947(2) 0.0374(16) Uani 1 1 d . . . . .
C7I C 0.45116(14) 0.9310(4) 0.4911(2) 0.0423(17) Uani 1 1 d . . . . .
O2I O 0.42989(8) 0.9246(2) 0.46516(15) 0.0416(11) Uani 1 1 d . . . . .
O3I O 0.45907(8) 0.9983(3) 0.52097(16) 0.0473(12) Uani 1 1 d . . . . .
C8I C 0.44103(13) 1.0614(4) 0.5194(3) 0.062(2) Uani 1 1 d . . . . .
H8I1 H 0.4484 1.1082 0.5419 0.093 Uiso 1 1 calc R U . . .
H8I2 H 0.4282 1.0362 0.5305 0.093 Uiso 1 1 calc R U . . .
H8I3 H 0.4342 1.0825 0.4849 0.093 Uiso 1 1 calc R U . . .
O1J O 0.40901(7) 0.7357(2) 0.35874(13) 0.0373(10) Uani 1 1 d . . . . .
C1 C 0.40907(12) 0.7431(4) 0.3112(2) 0.0375(16) Uani 1 1 d . . . . .
C2J C 0.38879(11) 0.7780(4) 0.2754(2) 0.0408(16) Uani 1 1 d . . . . .
H2J H 0.3756 0.7957 0.2857 0.049 Uiso 1 1 calc R U . . .
C3J C 0.38753(13) 0.7873(4) 0.2256(2) 0.0533(19) Uani 1 1 d . . . . .
H3J H 0.3735 0.8115 0.2024 0.064 Uiso 1 1 calc R U . . .
C4J C 0.40652(13) 0.7615(5) 0.2087(2) 0.058(2) Uani 1 1 d . . . . .
H4J H 0.4055 0.7674 0.1743 0.070 Uiso 1 1 calc R U . . .
C5J C 0.42690(13) 0.7275(4) 0.2431(2) 0.056(2) Uani 1 1 d . . . . .
H5J H 0.4401 0.7106 0.2324 0.067 Uiso 1 1 calc R U . . .
C6J C 0.42816(13) 0.7177(4) 0.2939(2) 0.0480(18) Uani 1 1 d . . . . .
C7J C 0.45000(13) 0.6789(4) 0.3289(3) 0.0516(19) Uani 1 1 d . . . . .
O2J O 0.45366(7) 0.6588(2) 0.37305(15) 0.0411(11) Uani 1 1 d . . . . .
O3J O 0.46730(10) 0.6646(4) 0.30751(19) 0.104(2) Uani 1 1 d . . . . .
C8J C 0.48867(16) 0.6226(8) 0.3395(3) 0.144(5) Uani 1 1 d . . . . .
H8J1 H 0.4992 0.6078 0.3197 0.216 Uiso 1 1 calc R U . . .
H8J2 H 0.4840 0.5711 0.3535 0.216 Uiso 1 1 calc R U . . .
H8J3 H 0.4973 0.6605 0.3670 0.216 Uiso 1 1 calc R U . . .
O1K O 0.41526(7) 0.5480(2) 0.36889(14) 0.0411(11) Uani 1 1 d . . . . .
C1K C 0.42823(13) 0.4837(4) 0.3644(2) 0.0442(17) Uani 1 1 d . . . . .
C2K C 0.42205(14) 0.4385(5) 0.3187(3) 0.068(2) Uani 1 1 d . . . . .
H2K H 0.4089 0.4576 0.2911 0.082 Uiso 1 1 calc R U . . .
C3K C 0.43429(17) 0.3684(6) 0.3128(3) 0.107(4) Uani 1 1 d . . . . .
H3K H 0.4296 0.3400 0.2813 0.128 Uiso 1 1 calc R U . . .
C4K C 0.45352(16) 0.3373(5) 0.3519(3) 0.095(3) Uani 1 1 d . . . . .
H4K H 0.4619 0.2882 0.3475 0.113 Uiso 1 1 calc R U . . .
C5K C 0.46000(14) 0.3789(5) 0.3966(3) 0.070(2) Uani 1 1 d . . . . .
H5K H 0.4729 0.3577 0.4239 0.084 Uiso 1 1 calc R U . . .
C6K C 0.44813(12) 0.4521(4) 0.4035(2) 0.0433(17) Uani 1 1 d . . . . .
C7K C 0.45608(12) 0.4947(4) 0.4524(2) 0.0402(16) Uani 1 1 d . . . . .
O2K O 0.45030(7) 0.5654(2) 0.46152(14) 0.0380(10) Uani 1 1 d . . . . .
O3K O 0.47133(8) 0.4488(2) 0.48892(15) 0.0491(12) Uani 1 1 d . . . . .
C8K C 0.47973(13) 0.4866(4) 0.5380(2) 0.053(2) Uani 1 1 d . . . . .
H8K1 H 0.4920 0.4504 0.5606 0.080 Uiso 1 1 calc R U . . .
H8K2 H 0.4662 0.4932 0.5513 0.080 Uiso 1 1 calc R U . . .
H8K3 H 0.4867 0.5422 0.5356 0.080 Uiso 1 1 calc R U . . .
O1L O 0.38924(7) 0.9178(2) 0.36252(14) 0.0415(11) Uani 1 1 d . . . . .
C1L C 0.39167(13) 0.9864(4) 0.3389(2) 0.0436(17) Uani 1 1 d . . . . .
C2L C 0.37144(13) 1.0408(4) 0.3207(2) 0.0501(19) Uani 1 1 d . . . . .
H2L H 0.3567 1.0261 0.3260 0.060 Uiso 1 1 calc R U . . .
C3L C 0.37287(17) 1.1153(4) 0.2953(2) 0.063(2) Uani 1 1 d . . . . .
H3L H 0.3592 1.1513 0.2843 0.075 Uiso 1 1 calc R U . . .
C4L C 0.39432(19) 1.1378(5) 0.2858(3) 0.076(3) Uani 1 1 d . . . . .
H4L H 0.3950 1.1873 0.2671 0.092 Uiso 1 1 calc R U . . .
C5L C 0.41390(16) 1.0879(4) 0.3038(3) 0.066(2) Uani 1 1 d . . . . .
H5L H 0.4286 1.1047 0.2988 0.079 Uiso 1 1 calc R U . . .
C6L C 0.41344(15) 1.0113(4) 0.3301(2) 0.0477(19) Uani 1 1 d . . . . .
C7L C 0.43502(15) 0.9603(5) 0.3482(3) 0.057(2) Uani 1 1 d . . . . .
O2L O 0.43717(8) 0.8939(3) 0.37157(15) 0.0477(12) Uani 1 1 d . . . . .
O3L O 0.45443(12) 0.9908(3) 0.3370(2) 0.0864(18) Uani 1 1 d . . . . .
C8L C 0.47640(17) 0.9418(6) 0.3570(4) 0.109(4) Uani 1 1 d . . . . .
H8L1 H 0.4898 0.9715 0.3503 0.164 Uiso 1 1 calc R U . . .
H8L2 H 0.4743 0.8862 0.3407 0.164 Uiso 1 1 calc R U . . .
H8L3 H 0.4800 0.9347 0.3934 0.164 Uiso 1 1 calc R U . . .
O1M O 0.36524(8) 0.5348(3) 0.56140(14) 0.0465(12) Uani 1 1 d . . . . .
C1M C 0.35446(13) 0.4658(4) 0.5756(2) 0.0472(18) Uani 1 1 d . . . . .
C2M C 0.36305(13) 0.3842(4) 0.5724(2) 0.0470(18) Uani 1 1 d . . . . .
H2M H 0.3764 0.3759 0.5605 0.056 Uiso 1 1 calc R U . . .
C3M C 0.35193(14) 0.3156(4) 0.5867(2) 0.055(2) Uani 1 1 d . . . . .
H3M H 0.3573 0.2601 0.5830 0.066 Uiso 1 1 calc R U . . .
C4M C 0.33372(14) 0.3266(4) 0.6056(2) 0.054(2) Uani 1 1 d . . . . .
H4M H 0.3267 0.2789 0.6162 0.064 Uiso 1 1 calc R U . . .
C5M C 0.32492(13) 0.4074(4) 0.6098(2) 0.0511(19) Uani 1 1 d . . . . .
H5M H 0.3119 0.4147 0.6229 0.061 Uiso 1 1 calc R U . . .
C6M C 0.33540(12) 0.4770(4) 0.5945(2) 0.0415(17) Uani 1 1 d . . . . .
C7M C 0.32548(13) 0.5627(4) 0.5985(2) 0.0461(18) Uani 1 1 d . . . . .
O2M O 0.33030(9) 0.6267(3) 0.58013(16) 0.0530(13) Uani 1 1 d . . . . .
O3M O 0.31033(9) 0.5621(3) 0.62543(16) 0.0541(13) Uani 1 1 d . . . . .
C8M C 0.29839(14) 0.6431(4) 0.6255(2) 0.062(2) Uani 1 1 d . . . . .
H8M1 H 0.2876 0.6386 0.6459 0.093 Uiso 1 1 calc R U . . .
H8M2 H 0.2890 0.6584 0.5909 0.093 Uiso 1 1 calc R U . . .
H8M3 H 0.3105 0.6867 0.6397 0.093 Uiso 1 1 calc R U . . .
O1N O 0.39982(9) 0.5096(3) 0.52710(19) 0.0740(16) Uani 1 1 d . . . . .
H1N H 0.3875 0.4962 0.5032 0.111 Uiso 1 1 calc R U . . .
C1N C 0.41398(9) 0.4404(3) 0.5425(2) 0.070(2) Uani 1 1 d G . . . .
C2N C 0.42614(11) 0.4354(4) 0.59390(19) 0.099(2) Uani 1 1 d G . . . .
H2N H 0.4236 0.4772 0.6160 0.119 Uiso 1 1 calc R U . . .
C3N C 0.44206(10) 0.3693(4) 0.61288(19) 0.099(2) Uani 1 1 d G . . . .
H3N H 0.4504 0.3659 0.6480 0.119 Uiso 1 1 calc R U . . .
C4N C 0.44583(9) 0.3082(3) 0.5805(3) 0.115(4) Uani 1 1 d G . . . .
H4N H 0.4567 0.2630 0.5935 0.138 Uiso 1 1 calc R U . . .
C5N C 0.43367(11) 0.3132(3) 0.5291(3) 0.093(3) Uani 1 1 d G . . . .
H5N H 0.4362 0.2714 0.5070 0.112 Uiso 1 1 calc R U . . .
C6N C 0.41774(10) 0.3792(4) 0.51017(17) 0.071(2) Uani 1 1 d G . . . .
C7N C 0.40333(16) 0.3770(5) 0.4573(3) 0.067(2) Uani 1 1 d . . . . .
O2N O 0.39084(11) 0.4310(3) 0.4323(2) 0.0843(18) Uani 1 1 d . . . . .
O3N O 0.40705(13) 0.3021(3) 0.4352(3) 0.107(2) Uani 1 1 d . . . . .
C8N C 0.3924(2) 0.2960(6) 0.3824(3) 0.153(6) Uani 1 1 d . . . . .
H8N1 H 0.3753 0.2998 0.3798 0.229 Uiso 1 1 calc R U . . .
H8N2 H 0.3954 0.2419 0.3686 0.229 Uiso 1 1 calc R U . . .
H8N3 H 0.3965 0.3423 0.3634 0.229 Uiso 1 1 calc R U . . .
O1O O 0.4579(2) 0.6978(8) 0.5697(4) 0.088(4) Uani 0.5 1 d D . P A 1
C1O C 0.4819(2) 0.7249(11) 0.6004(5) 0.085(6) Uani 0.5 1 d D . P A 1
H1O1 H 0.4831 0.7873 0.6015 0.102 Uiso 0.5 1 calc R U P A 1
H1O2 H 0.4944 0.7020 0.5869 0.102 Uiso 0.5 1 calc R U P A 1
C2O C 0.4847(3) 0.6898(10) 0.6514(5) 0.083(3) Uani 0.5 1 d D . P A 1
H2O1 H 0.4778 0.7292 0.6706 0.099 Uiso 0.5 1 calc R U P A 1
H2O2 H 0.5019 0.6815 0.6703 0.099 Uiso 0.5 1 calc R U P A 1
C3O C 0.4714(3) 0.6053(11) 0.6443(6) 0.083(3) Uani 0.5 1 d D . P A 1
H3O1 H 0.4661 0.5899 0.6735 0.099 Uiso 0.5 1 calc R U P A 1
H3O2 H 0.4809 0.5587 0.6363 0.099 Uiso 0.5 1 calc R U P A 1
C4O C 0.4502(3) 0.6334(10) 0.5980(5) 0.083(3) Uani 0.5 1 d D . P A 1
H4O1 H 0.4439 0.5841 0.5761 0.099 Uiso 0.5 1 calc R U P A 1
H4O2 H 0.4370 0.6560 0.6095 0.099 Uiso 0.5 1 calc R U P A 1
O1P O 0.43242(18) 0.6303(6) 0.5727(3) 0.059(3) Uani 0.5 1 d D . P A 2
H1P1 H 0.4226(8) 0.590(2) 0.563(5) 0.089 Uiso 0.5 1 d D U P B 2
H1P2 H 0.4396(7) 0.643(6) 0.5521(13) 0.089 Uiso 0.5 1 d D U P C 2
O1R O 0.4594(5) 0.537(2) 0.7068(13) 0.337(15) Uiso 0.5 1 d D . P D -3
C1R C 0.4828(7) 0.546(3) 0.7448(9) 0.45(4) Uiso 0.5 1 d D . P D -3
H1R1 H 0.4912 0.4914 0.7523 0.539 Uiso 0.5 1 calc R U P D -3
H1R2 H 0.4811 0.5698 0.7763 0.539 Uiso 0.5 1 calc R U P D -3
C2R C 0.4965(5) 0.608(2) 0.7216(12) 0.28(2) Uiso 0.5 1 d D . P D -3
H2R1 H 0.4986 0.6625 0.7395 0.335 Uiso 0.5 1 calc R U P D -3
H2R2 H 0.5126 0.5845 0.7247 0.335 Uiso 0.5 1 calc R U P D -3
C3R C 0.4822(6) 0.621(2) 0.6661(11) 0.233(17) Uiso 0.5 1 d D . P D -3
H3R1 H 0.4782 0.6809 0.6587 0.280 Uiso 0.5 1 calc R U P D -3
H3R2 H 0.4913 0.6001 0.6441 0.280 Uiso 0.5 1 calc R U P D -3
C4R C 0.4596(5) 0.569(2) 0.6588(9) 0.201(14) Uiso 0.5 1 d D . P D -3
H4R1 H 0.4452 0.6040 0.6436 0.241 Uiso 0.5 1 calc R U P D -3
H4R2 H 0.4593 0.5209 0.6357 0.241 Uiso 0.5 1 calc R U P D -3
O1S O 0.4550(3) 0.1185(12) 0.6692(6) 0.174(7) Uiso 0.5 1 d D . P E -3
C1S C 0.4612(4) 0.0929(19) 0.7218(8) 0.224(11) Uiso 0.5 1 d D . P E -3
H1S1 H 0.4597 0.0308 0.7243 0.268 Uiso 0.5 1 calc R U P E -3
H1S2 H 0.4503 0.1203 0.7379 0.268 Uiso 0.5 1 calc R U P E -3
C2S C 0.4867(4) 0.1203(17) 0.7468(6) 0.224(11) Uiso 0.5 1 d D . P E -3
H2S1 H 0.4897 0.1366 0.7824 0.268 Uiso 0.5 1 calc R U P E -3
H2S2 H 0.4984 0.0766 0.7446 0.268 Uiso 0.5 1 calc R U P E -3
C3S C 0.4867(4) 0.1948(12) 0.7139(7) 0.157(7) Uiso 0.5 1 d D . P E -3
H3S1 H 0.5033 0.2155 0.7192 0.189 Uiso 0.5 1 calc R U P E -3
H3S2 H 0.4769 0.2416 0.7205 0.189 Uiso 0.5 1 calc R U P E -3
C4S C 0.4755(4) 0.1589(14) 0.6602(5) 0.157(7) Uiso 0.5 1 d D . P E -3
H4S1 H 0.4706 0.2039 0.6343 0.189 Uiso 0.5 1 calc R U P E -3
H4S2 H 0.4862 0.1180 0.6510 0.189 Uiso 0.5 1 calc R U P E -3
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'
Mg Mg 0.0486 0.0363 '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
O1H Na1 O1L 110.74(16) . . ?
O1H Na1 O1C 113.82(17) . . ?
O1L Na1 O1C 115.26(16) . . ?
O1H Na1 O1 132.38(17) . . ?
O1L Na1 O1 108.53(16) . . ?
O1C Na1 O1 70.35(13) . . ?
O1H Na1 O6 105.11(16) . . ?
O1L Na1 O6 69.67(14) . . ?
O1C Na1 O6 133.85(16) . . ?
O1 Na1 O6 65.25(13) . . ?
O1H Na1 O3 69.54(14) . . ?
O1L Na1 O3 131.10(16) . . ?
O1C Na1 O3 107.50(15) . . ?
O1 Na1 O3 64.58(13) . . ?
O6 Na1 O3 63.79(13) . . ?
O2N Na2 O1K 90.2(2) . . ?
O2N Na2 O1A 105.8(2) . . ?
O1K Na2 O1A 142.03(17) . . ?
O2N Na2 O1 151.6(2) . . ?
O1K Na2 O1 103.83(17) . . ?
O1A Na2 O1 78.13(14) . . ?
O2N Na2 O4 93.32(19) . . ?
O1K Na2 O4 76.39(15) . . ?
O1A Na2 O4 134.73(17) . . ?
O1 Na2 O4 66.99(14) . . ?
O2N Na2 O5 89.63(19) . . ?
O1K Na2 O5 142.90(16) . . ?
O1A Na2 O5 72.79(14) . . ?
O1 Na2 O5 64.23(14) . . ?
O4 Na2 O5 66.58(13) . . ?
O2N Na2 O2A 142.28(19) . . ?
O1K Na2 O2A 86.80(15) . . ?
O1A Na2 O2A 59.40(13) . . ?
O1 Na2 O2A 64.30(12) . . ?
O4 Na2 O2A 122.23(15) . . ?
O5 Na2 O2A 114.50(15) . . ?
O2M Na3 O1D 89.16(17) . . ?
O2M Na3 O2 124.15(17) . . ?
O1D Na3 O2 142.58(16) . . ?
O2M Na3 O1E 86.39(15) . . ?
O1D Na3 O1E 131.99(16) . . ?
O2 Na3 O1E 72.54(14) . . ?
O2M Na3 O5 141.52(17) . . ?
O1D Na3 O5 75.78(14) . . ?
O2 Na3 O5 67.43(13) . . ?
O1E Na3 O5 129.84(15) . . ?
O2M Na3 O1M 66.48(16) . . ?
O1D Na3 O1M 96.56(15) . . ?
O2 Na3 O1M 83.94(15) . . ?
O1E Na3 O1M 124.52(15) . . ?
O5 Na3 O1M 80.11(14) . . ?
O2M Na3 O3 155.27(17) . . ?
O1D Na3 O3 96.39(15) . . ?
O2 Na3 O3 61.21(14) . . ?
O1E Na3 O3 71.98(13) . . ?
O5 Na3 O3 62.91(13) . . ?
O1M Na3 O3 136.09(16) . . ?
O1O Na4 O1G 88.4(3) . . ?
O1O Na4 O1I 91.8(3) . . ?
O1G Na4 O1I 136.15(17) . . ?
O1G Na4 O1P 88.8(2) . . ?
O1I Na4 O1P 121.5(3) . . ?
O1O Na4 O6 167.8(3) . . ?
O1G Na4 O6 102.03(17) . . ?
O1I Na4 O6 76.28(15) . . ?
O1P Na4 O6 139.1(3) . . ?
O1O Na4 O4 110.9(3) . . ?
O1G Na4 O4 143.90(18) . . ?
O1I Na4 O4 75.54(15) . . ?
O1P Na4 O4 84.1(3) . . ?
O6 Na4 O4 63.98(14) . . ?
O1O Na4 O2 123.2(3) . . ?
O1G Na4 O2 76.51(15) . . ?
O1I Na4 O2 135.71(16) . . ?
O1P Na4 O2 78.6(3) . . ?
O6 Na4 O2 66.31(14) . . ?
O4 Na4 O2 67.39(14) . . ?
O1C Mg1 O1 90.04(17) . . ?
O1C Mg1 O2C 86.21(17) . . ?
O1 Mg1 O2C 175.11(19) . . ?
O1C Mg1 O1B 100.26(18) . . ?
O1 Mg1 O1B 92.97(17) . . ?
O2C Mg1 O1B 90.79(17) . . ?
O1C Mg1 O2A 97.68(18) . . ?
O1 Mg1 O2A 90.78(18) . . ?
O2C Mg1 O2A 86.62(17) . . ?
O1B Mg1 O2A 161.66(18) . . ?
O1C Mg1 O1A 175.44(18) . . ?
O1 Mg1 O1A 94.10(16) . . ?
O2C Mg1 O1A 89.55(16) . . ?
O1B Mg1 O1A 81.44(16) . . ?
O2A Mg1 O1A 80.38(16) . . ?
O1D Mg2 O5 95.40(17) . . ?
O1D Mg2 O1B 96.73(17) . . ?
O5 Mg2 O1B 95.52(17) . . ?
O1D Mg2 O2D 84.43(17) . . ?
O5 Mg2 O2D 94.35(17) . . ?
O1B Mg2 O2D 169.91(19) . . ?
O1D Mg2 O2B 89.08(18) . . ?
O5 Mg2 O2B 175.37(18) . . ?
O1B Mg2 O2B 82.78(17) . . ?
O2D Mg2 O2B 87.22(17) . . ?
O1D Mg2 O1A 175.74(19) . . ?
O5 Mg2 O1A 88.57(17) . . ?
O1B Mg2 O1A 81.32(16) . . ?
O2D Mg2 O1A 96.82(16) . . ?
O2B Mg2 O1A 86.92(17) . . ?
O2 Mg3 O1F 98.33(17) . . ?
O2 Mg3 O2G 89.19(17) . . ?
O1F Mg3 O2G 172.34(19) . . ?
O2 Mg3 O1G 93.09(17) . . ?
O1F Mg3 O1G 96.10(18) . . ?
O2G Mg3 O1G 84.86(18) . . ?
O2 Mg3 O2F 176.60(19) . . ?
O1F Mg3 O2F 84.94(17) . . ?
O2G Mg3 O2F 87.57(17) . . ?
O1G Mg3 O2F 85.60(18) . . ?
O2 Mg3 O1E 91.19(17) . . ?
O1F Mg3 O1E 82.09(17) . . ?
O2G Mg3 O1E 96.39(18) . . ?
O1G Mg3 O1E 175.56(18) . . ?
O2F Mg3 O1E 90.19(18) . . ?
O3 Mg4 O1H 88.85(16) . . ?
O3 Mg4 O2E 91.51(18) . . ?
O1H Mg4 O2E 98.01(18) . . ?
O3 Mg4 O2H 172.62(18) . . ?
O1H Mg4 O2H 84.45(17) . . ?
O2E Mg4 O2H 86.35(17) . . ?
O3 Mg4 O1F 95.26(18) . . ?
O1H Mg4 O1F 100.23(18) . . ?
O2E Mg4 O1F 160.64(18) . . ?
O2H Mg4 O1F 89.00(17) . . ?
O3 Mg4 O1E 93.17(16) . . ?
O1H Mg4 O1E 177.94(19) . . ?
O2E Mg4 O1E 81.60(17) . . ?
O2H Mg4 O1E 93.50(17) . . ?
O1F Mg4 O1E 79.94(16) . . ?
O1K Mg5 O4 93.80(18) . . ?
O1K Mg5 O1J 94.58(17) . . ?
O4 Mg5 O1J 96.81(18) . . ?
O1K Mg5 O2K 85.18(17) . . ?
O4 Mg5 O2K 89.78(18) . . ?
O1J Mg5 O2K 173.4(2) . . ?
O1K Mg5 O1I 174.11(19) . . ?
O4 Mg5 O1I 91.23(17) . . ?
O1J Mg5 O1I 81.76(17) . . ?
O2K Mg5 O1I 97.92(17) . . ?
O1K Mg5 O2J 86.18(18) . . ?
O4 Mg5 O2J 179.2(2) . . ?
O1J Mg5 O2J 83.99(17) . . ?
O2K Mg5 O2J 89.43(18) . . ?
O1I Mg5 O2J 88.83(18) . . ?
O6 Mg6 O1L 89.71(18) . . ?
O6 Mg6 O2L 174.2(2) . . ?
O1L Mg6 O2L 85.74(19) . . ?
O6 Mg6 O1J 93.20(18) . . ?
O1L Mg6 O1J 99.34(18) . . ?
O2L Mg6 O1J 91.16(18) . . ?
O6 Mg6 O2I 90.98(18) . . ?
O1L Mg6 O2I 98.33(18) . . ?
O2L Mg6 O2I 86.06(18) . . ?
O1J Mg6 O2I 161.85(19) . . ?
O6 Mg6 O1I 93.08(17) . . ?
O1L Mg6 O1I 177.2(2) . . ?
O2L Mg6 O1I 91.45(19) . . ?
O1J Mg6 O1I 80.90(17) . . ?
O2I Mg6 O1I 81.24(17) . . ?
O3 Al1 O4 177.4(2) . . ?
O3 Al1 O1 90.89(18) . . ?
O4 Al1 O1 90.02(18) . . ?
O3 Al1 O5 90.12(18) . . ?
O4 Al1 O5 92.35(18) . . ?
O1 Al1 O5 87.00(17) . . ?
O3 Al1 O6 90.68(18) . . ?
O4 Al1 O6 86.90(18) . . ?
O1 Al1 O6 89.66(17) . . ?
O5 Al1 O6 176.58(18) . . ?
O3 Al1 O2 86.66(18) . . ?
O4 Al1 O2 92.43(18) . . ?
O1 Al1 O2 177.5(2) . . ?
O5 Al1 O2 93.16(17) . . ?
O6 Al1 O2 90.21(17) . . ?
Al1 O5 Mg2 132.9(2) . . ?
Al1 O5 Na3 87.88(15) . . ?
Mg2 O5 Na3 90.94(16) . . ?
Al1 O5 Na2 84.62(16) . . ?
Mg2 O5 Na2 97.49(16) . . ?
Na3 O5 Na2 171.23(18) . . ?
Al1 O5 H5 134.0 . . ?
Mg2 O5 H5 90.9 . . ?
Na3 O5 H5 76.4 . . ?
Na2 O5 H5 105.8 . . ?
Al1 O1 Mg1 136.3(2) . . ?
Al1 O1 Na2 88.43(15) . . ?
Mg1 O1 Na2 90.69(15) . . ?
Al1 O1 Na1 88.17(15) . . ?
Mg1 O1 Na1 95.07(15) . . ?
Na2 O1 Na1 174.14(19) . . ?
Al1 O1 H1 114.9 . . ?
Mg1 O1 H1 108.3 . . ?
Na2 O1 H1 99.6 . . ?
Na1 O1 H1 77.6 . . ?
Al1 O2 Mg3 131.8(2) . . ?
Al1 O2 Na4 86.14(16) . . ?
Mg3 O2 Na4 90.40(15) . . ?
Al1 O2 Na3 88.63(16) . . ?
Mg3 O2 Na3 97.18(17) . . ?
Na4 O2 Na3 172.42(18) . . ?
Al1 O2 H2 114.2 . . ?
Mg3 O2 H2 112.0 . . ?
Na4 O2 H2 78.5 . . ?
Na3 O2 H2 98.8 . . ?
Al1 O3 Mg4 136.9(2) . . ?
Al1 O3 Na1 86.01(16) . . ?
Mg4 O3 Na1 93.67(15) . . ?
Al1 O3 Na3 85.92(14) . . ?
Mg4 O3 Na3 94.76(15) . . ?
Na1 O3 Na3 171.11(17) . . ?
Al1 O3 H3 111.1 . . ?
Mg4 O3 H3 111.9 . . ?
Na1 O3 H3 88.3 . . ?
Na3 O3 H3 91.1 . . ?
Al1 O4 Mg5 132.7(2) . . ?
Al1 O4 Na2 86.31(16) . . ?
Mg5 O4 Na2 89.98(15) . . ?
Al1 O4 Na4 86.41(16) . . ?
Mg5 O4 Na4 94.19(16) . . ?
Na2 O4 Na4 172.6(2) . . ?
Al1 O4 H4 123.6 . . ?
Mg5 O4 H4 101.7 . . ?
Na2 O4 H4 79.0 . . ?
Na4 O4 H4 106.0 . . ?
Al1 O6 Mg6 138.1(2) . . ?
Al1 O6 Na4 86.73(15) . . ?
Mg6 O6 Na4 91.95(16) . . ?
Al1 O6 Na1 86.54(15) . . ?
Mg6 O6 Na1 94.12(15) . . ?
Na4 O6 Na1 173.08(18) . . ?
Al1 O6 H6 108.3 . . ?
Mg6 O6 H6 113.7 . . ?
Na4 O6 H6 93.0 . . ?
Na1 O6 H6 87.6 . . ?
C1A O1A Mg1 124.2(3) . . ?
C1A O1A Mg2 131.0(4) . . ?
Mg1 O1A Mg2 94.44(16) . . ?
C1A O1A Na2 108.9(4) . . ?
Mg1 O1A Na2 88.72(16) . . ?
Mg2 O1A Na2 99.78(16) . . ?
O1A C1A C2A 121.9(5) . . ?
O1A C1A C6A 120.8(5) . . ?
C2A C1A C6A 117.2(5) . . ?
O1A C1A Na2 46.8(3) . . ?
C2A C1A Na2 127.7(4) . . ?
C6A C1A Na2 93.9(4) . . ?
C3A C2A C1A 122.8(6) . . ?
C3A C2A H2A 118.6 . . ?
C1A C2A H2A 118.6 . . ?
C2A C3A C4A 120.3(6) . . ?
C2A C3A H3A 119.8 . . ?
C4A C3A H3A 119.8 . . ?
C3A C4A C5A 119.7(6) . . ?
C3A C4A H4A 120.2 . . ?
C5A C4A H4A 120.2 . . ?
C4A C5A C6A 121.1(6) . . ?
C4A C5A H5A 119.5 . . ?
C6A C5A H5A 119.5 . . ?
C5A C6A C1A 118.9(6) . . ?
C5A C6A C7A 119.7(6) . . ?
C1A C6A C7A 121.4(5) . . ?
O2A C7A O3A 118.5(6) . . ?
O2A C7A C6A 127.3(6) . . ?
O3A C7A C6A 114.2(6) . . ?
C7A O2A Mg1 127.5(4) . . ?
C7A O2A Na2 95.3(3) . . ?
Mg1 O2A Na2 73.99(13) . . ?
C7A O3A C8A 117.4(5) . . ?
O3A C8A H8A1 109.5 . . ?
O3A C8A H8A2 109.5 . . ?
H8A1 C8A H8A2 109.5 . . ?
O3A C8A H8A3 109.5 . . ?
H8A1 C8A H8A3 109.5 . . ?
H8A2 C8A H8A3 109.5 . . ?
C1B O1B Mg2 128.2(4) . . ?
C1B O1B Mg1 118.9(3) . . ?
Mg2 O1B Mg1 98.10(18) . . ?
O1B C1B C2B 118.3(6) . . ?
O1B C1B C6B 122.3(5) . . ?
C2B C1B C6B 119.2(6) . . ?
C3B C2B C1B 119.8(6) . . ?
C3B C2B H2B 120.1 . . ?
C1B C2B H2B 120.1 . . ?
C4B C3B C2B 120.8(6) . . ?
C4B C3B H3B 119.6 . . ?
C2B C3B H3B 119.6 . . ?
C5B C4B C3B 119.7(6) . . ?
C5B C4B H4B 120.1 . . ?
C3B C4B H4B 120.1 . . ?
C4B C5B C6B 122.1(6) . . ?
C4B C5B H5B 119.0 . . ?
C6B C5B H5B 119.0 . . ?
C5B C6B C1B 118.4(6) . . ?
C5B C6B C7B 120.5(6) . . ?
C1B C6B C7B 121.1(6) . . ?
O2B C7B O3B 118.3(6) . . ?
O2B C7B C6B 127.4(6) . . ?
O3B C7B C6B 114.3(6) . . ?
C7B O2B Mg2 129.3(4) . . ?
C7B O3B C8B 116.3(5) . . ?
O3B C8B H8B1 109.5 . . ?
O3B C8B H8B2 109.5 . . ?
H8B1 C8B H8B2 109.5 . . ?
O3B C8B H8B3 109.5 . . ?
H8B1 C8B H8B3 109.5 . . ?
H8B2 C8B H8B3 109.5 . . ?
C1C O1C Mg1 129.2(4) . . ?
C1C O1C Na1 134.8(4) . . ?
Mg1 O1C Na1 95.80(16) . . ?
O1C C1C C6C 125.5(5) . . ?
O1C C1C C2C 118.1(6) . . ?
C6C C1C C2C 116.4(5) . . ?
C3C C2C C1C 121.1(6) . . ?
C3C C2C H2C 119.4 . . ?
C1C C2C H2C 119.4 . . ?
C2C C3C C4C 120.8(6) . . ?
C2C C3C H3C 119.6 . . ?
C4C C3C H3C 119.6 . . ?
C5C C4C C3C 119.8(6) . . ?
C5C C4C H4C 120.1 . . ?
C3C C4C H4C 120.1 . . ?
C4C C5C C6C 120.5(7) . . ?
C4C C5C H5C 119.8 . . ?
C6C C5C H5C 119.8 . . ?
C5C C6C C1C 121.2(6) . . ?
C5C C6C C7C 118.8(6) . . ?
C1C C6C C7C 120.0(5) . . ?
O2C C7C O3C 119.1(6) . . ?
O2C C7C C6C 127.3(6) . . ?
O3C C7C C6C 113.6(5) . . ?
C7C O2C Mg1 129.5(4) . . ?
C7C O3C C8C 115.6(5) . . ?
O3C C8C H8C1 109.5 . . ?
O3C C8C H8C2 109.5 . . ?
H8C1 C8C H8C2 109.5 . . ?
O3C C8C H8C3 109.5 . . ?
H8C1 C8C H8C3 109.5 . . ?
H8C2 C8C H8C3 109.5 . . ?
C1D O1D Mg2 124.4(4) . . ?
C1D O1D Na3 127.8(4) . . ?
Mg2 O1D Na3 96.28(18) . . ?
O1D C1D C2D 121.0(6) . . ?
O1D C1D C6D 123.6(6) . . ?
C2D C1D C6D 115.4(6) . . ?
C3D C2D C1D 123.3(6) . . ?
C3D C2D H2D 118.3 . . ?
C1D C2D H2D 118.3 . . ?
C2D C3D C4D 120.2(7) . . ?
C2D C3D H3D 119.9 . . ?
C4D C3D H3D 119.9 . . ?
C5D C4D C3D 118.9(7) . . ?
C5D C4D H4D 120.6 . . ?
C3D C4D H4D 120.6 . . ?
C4D C5D C6D 122.5(6) . . ?
C4D C5D H5D 118.7 . . ?
C6D C5D H5D 118.7 . . ?
C5D C6D C7D 120.6(6) . . ?
C5D C6D C1D 119.6(6) . . ?
C7D C6D C1D 119.8(6) . . ?
O2D C7D O3D 119.0(6) . . ?
O2D C7D C6D 127.4(6) . . ?
O3D C7D C6D 113.6(6) . . ?
C7D O2D Mg2 125.1(4) . . ?
C7D O3D C8D 115.8(5) . . ?
O3D C8D H8D1 109.5 . . ?
O3D C8D H8D2 109.5 . . ?
H8D1 C8D H8D2 109.5 . . ?
O3D C8D H8D3 109.5 . . ?
H8D1 C8D H8D3 109.5 . . ?
H8D2 C8D H8D3 109.5 . . ?
C1E O1E Mg3 131.7(4) . . ?
C1E O1E Mg4 118.8(4) . . ?
Mg3 O1E Mg4 93.81(18) . . ?
C1E O1E Na3 115.0(3) . . ?
Mg3 O1E Na3 95.08(16) . . ?
Mg4 O1E Na3 94.48(15) . . ?
O1E C1E C6E 123.0(5) . . ?
O1E C1E C2E 120.2(6) . . ?
C6E C1E C2E 116.8(6) . . ?
C3E C2E C1E 120.6(6) . . ?
C3E C2E H2E 119.7 . . ?
C1E C2E H2E 119.7 . . ?
C2E C3E C4E 121.4(6) . . ?
C2E C3E H3E 119.3 . . ?
C4E C3E H3E 119.3 . . ?
C5E C4E C3E 118.9(6) . . ?
C5E C4E H4E 120.5 . . ?
C3E C4E H4E 120.5 . . ?
C4E C5E C6E 121.1(6) . . ?
C4E C5E H5E 119.4 . . ?
C6E C5E H5E 119.4 . . ?
C5E C6E C1E 121.0(6) . . ?
C5E C6E C7E 119.5(6) . . ?
C1E C6E C7E 119.4(6) . . ?
O2E C7E O3E 121.1(6) . . ?
O2E C7E C6E 125.8(6) . . ?
O3E C7E C6E 113.0(5) . . ?
C7E O2E Mg4 126.2(4) . . ?
C7E O3E C8E 113.9(5) . . ?
O3E C8E H8E1 109.5 . . ?
O3E C8E H8E2 109.5 . . ?
H8E1 C8E H8E2 109.5 . . ?
O3E C8E H8E3 109.5 . . ?
H8E1 C8E H8E3 109.5 . . ?
H8E2 C8E H8E3 109.5 . . ?
C1F O1F Mg3 127.9(3) . . ?
C1F O1F Mg4 119.3(4) . . ?
Mg3 O1F Mg4 97.28(18) . . ?
O1F C1F C2F 117.7(5) . . ?
O1F C1F C6F 124.2(5) . . ?
C2F C1F C6F 118.0(5) . . ?
C3F C2F C1F 119.8(6) . . ?
C3F C2F H2F 120.1 . . ?
C1F C2F H2F 120.1 . . ?
C2F C3F C4F 122.1(6) . . ?
C2F C3F H3F 119.0 . . ?
C4F C3F H3F 119.0 . . ?
C5F C4F C3F 119.4(6) . . ?
C5F C4F H4F 120.3 . . ?
C3F C4F H4F 120.3 . . ?
C4F C5F C6F 120.7(6) . . ?
C4F C5F H5F 119.7 . . ?
C6F C5F H5F 119.7 . . ?
C5F C6F C1F 120.0(5) . . ?
C5F C6F C7F 118.8(5) . . ?
C1F C6F C7F 121.2(5) . . ?
O2F C7F O3F 120.5(6) . . ?
O2F C7F C6F 125.8(5) . . ?
O3F C7F C6F 113.6(5) . . ?
C7F O2F Mg3 130.2(4) . . ?
C7F O3F C8F 114.8(5) . . ?
O3F C8F H8F1 109.5 . . ?
O3F C8F H8F2 109.5 . . ?
H8F1 C8F H8F2 109.5 . . ?
O3F C8F H8F3 109.5 . . ?
H8F1 C8F H8F3 109.5 . . ?
H8F2 C8F H8F3 109.5 . . ?
C1G O1G Mg3 124.1(4) . . ?
C1G O1G Na4 127.2(4) . . ?
Mg3 O1G Na4 96.01(17) . . ?
O1G C1G C2G 119.7(6) . . ?
O1G C1G C6G 123.9(6) . . ?
C2G C1G C6G 116.4(6) . . ?
C3G C2G C1G 121.5(7) . . ?
C3G C2G H2G 119.2 . . ?
C1G C2G H2G 119.2 . . ?
C2G C3G C4G 121.3(8) . . ?
C2G C3G H3G 119.4 . . ?
C4G C3G H3G 119.4 . . ?
C5G C4G C3G 118.7(7) . . ?
C5G C4G H4G 120.6 . . ?
C3G C4G H4G 120.6 . . ?
C4G C5G C6G 121.2(7) . . ?
C4G C5G H5G 119.4 . . ?
C6G C5G H5G 119.4 . . ?
C5G C6G C1G 120.9(6) . . ?
C5G C6G C7G 118.9(6) . . ?
C1G C6G C7G 120.2(6) . . ?
O2G C7G O3G 119.6(6) . . ?
O2G C7G C6G 126.5(6) . . ?
O3G C7G C6G 114.0(5) . . ?
C7G O2G Mg3 127.9(4) . . ?
C7G O3G C8G 114.3(5) . . ?
O3G C8G H8G1 109.5 . . ?
O3G C8G H8G2 109.5 . . ?
H8G1 C8G H8G2 109.5 . . ?
O3G C8G H8G3 109.5 . . ?
H8G1 C8G H8G3 109.5 . . ?
H8G2 C8G H8G3 109.5 . . ?
C1H O1H Mg4 129.7(4) . . ?
C1H O1H Na1 130.7(4) . . ?
Mg4 O1H Na1 99.63(17) . . ?
O1H C1H C6H 125.1(5) . . ?
O1H C1H C2H 118.0(6) . . ?
C6H C1H C2H 116.9(6) . . ?
C3H C2H C1H 121.5(7) . . ?
C3H C2H H2H 119.2 . . ?
C1H C2H H2H 119.2 . . ?
C2H C3H C4H 121.3(7) . . ?
C2H C3H H3H 119.3 . . ?
C4H C3H H3H 119.3 . . ?
C5H C4H C3H 118.5(7) . . ?
C5H C4H H4H 120.7 . . ?
C3H C4H H4H 120.7 . . ?
C4H C5H C6H 122.1(7) . . ?
C4H C5H H5H 119.0 . . ?
C6H C5H H5H 119.0 . . ?
C1H C6H C5H 119.7(6) . . ?
C1H C6H C7H 120.1(6) . . ?
C5H C6H C7H 120.2(6) . . ?
O2H C7H O3H 118.7(6) . . ?
O2H C7H C6H 127.0(6) . . ?
O3H C7H C6H 114.3(6) . . ?
C7H O2H Mg4 130.1(4) . . ?
C7H O3H C8H 116.3(5) . . ?
O3H C8H H8H1 109.5 . . ?
O3H C8H H8H2 109.5 . . ?
H8H1 C8H H8H2 109.5 . . ?
O3H C8H H8H3 109.5 . . ?
H8H1 C8H H8H3 109.5 . . ?
H8H2 C8H H8H3 109.5 . . ?
C1I O1I Mg5 132.8(4) . . ?
C1I O1I Mg6 123.3(3) . . ?
Mg5 O1I Mg6 94.76(18) . . ?
C1I O1I Na4 107.8(3) . . ?
Mg5 O1I Na4 96.38(18) . . ?
Mg6 O1I Na4 92.10(18) . . ?
O1I C1I C6I 123.2(6) . . ?
O1I C1I C2I 119.9(6) . . ?
C6I C1I C2I 116.9(6) . . ?
O1I C1I Na4 47.4(3) . . ?
C6I C1I Na4 96.9(4) . . ?
C2I C1I Na4 125.7(4) . . ?
C3I C2I C1I 121.7(6) . . ?
C3I C2I H2I 119.2 . . ?
C1I C2I H2I 119.2 . . ?
C2I C3I C4I 120.9(7) . . ?
C2I C3I H3I 119.6 . . ?
C4I C3I H3I 119.6 . . ?
C5I C4I C3I 118.3(7) . . ?
C5I C4I H4I 120.8 . . ?
C3I C4I H4I 120.8 . . ?
C4I C5I C6I 122.2(6) . . ?
C4I C5I H5I 118.9 . . ?
C6I C5I H5I 118.9 . . ?
C5I C6I C1I 120.0(6) . . ?
C5I C6I C7I 120.0(6) . . ?
C1I C6I C7I 120.0(6) . . ?
O2I C7I O3I 121.2(6) . . ?
O2I C7I C6I 126.9(6) . . ?
O3I C7I C6I 111.9(6) . . ?
C7I O2I Mg6 128.4(4) . . ?
C7I O3I C8I 115.1(5) . . ?
O3I C8I H8I1 109.5 . . ?
O3I C8I H8I2 109.5 . . ?
H8I1 C8I H8I2 109.5 . . ?
O3I C8I H8I3 109.5 . . ?
H8I1 C8I H8I3 109.5 . . ?
H8I2 C8I H8I3 109.5 . . ?
C1 O1J Mg5 127.4(4) . . ?
C1 O1J Mg6 120.9(3) . . ?
Mg5 O1J Mg6 97.11(17) . . ?
O1J C1 C2J 118.6(6) . . ?
O1J C1 C6J 124.6(6) . . ?
C2J C1 C6J 116.8(6) . . ?
C3J C2J C1 121.8(6) . . ?
C3J C2J H2J 119.1 . . ?
C1 C2J H2J 119.1 . . ?
C2J C3J C4J 121.0(7) . . ?
C2J C3J H3J 119.5 . . ?
C4J C3J H3J 119.5 . . ?
C5J C4J C3J 118.8(6) . . ?
C5J C4J H4J 120.6 . . ?
C3J C4J H4J 120.6 . . ?
C4J C5J C6J 120.2(7) . . ?
C4J C5J H5J 119.9 . . ?
C6J C5J H5J 119.9 . . ?
C1 C6J C5J 121.4(6) . . ?
C1 C6J C7J 120.3(6) . . ?
C5J C6J C7J 118.3(7) . . ?
O2J C7J O3J 119.1(6) . . ?
O2J C7J C6J 128.0(7) . . ?
O3J C7J C6J 112.9(6) . . ?
C7J O2J Mg5 127.5(4) . . ?
C7J O3J C8J 115.1(6) . . ?
O3J C8J H8J1 109.5 . . ?
O3J C8J H8J2 109.5 . . ?
H8J1 C8J H8J2 109.5 . . ?
O3J C8J H8J3 109.5 . . ?
H8J1 C8J H8J3 109.5 . . ?
H8J2 C8J H8J3 109.5 . . ?
C1K O1K Mg5 124.6(4) . . ?
C1K O1K Na2 126.6(4) . . ?
Mg5 O1K Na2 95.75(18) . . ?
O1K C1K C2K 119.7(6) . . ?
O1K C1K C6K 124.5(5) . . ?
C2K C1K C6K 115.8(6) . . ?
C3K C2K C1K 122.0(7) . . ?
C3K C2K H2K 119.0 . . ?
C1K C2K H2K 119.0 . . ?
C2K C3K C4K 121.4(7) . . ?
C2K C3K H3K 119.3 . . ?
C4K C3K H3K 119.3 . . ?
C5K C4K C3K 118.4(7) . . ?
C5K C4K H4K 120.8 . . ?
C3K C4K H4K 120.8 . . ?
C4K C5K C6K 121.6(7) . . ?
C4K C5K H5K 119.2 . . ?
C6K C5K H5K 119.2 . . ?
C5K C6K C1K 120.7(6) . . ?
C5K C6K C7K 119.2(6) . . ?
C1K C6K C7K 120.1(6) . . ?
O2K C7K O3K 119.9(6) . . ?
O2K C7K C6K 126.3(6) . . ?
O3K C7K C6K 113.7(5) . . ?
C7K O2K Mg5 127.8(4) . . ?
C7K O3K C8K 116.7(5) . . ?
O3K C8K H8K1 109.5 . . ?
O3K C8K H8K2 109.5 . . ?
H8K1 C8K H8K2 109.5 . . ?
O3K C8K H8K3 109.5 . . ?
H8K1 C8K H8K3 109.5 . . ?
H8K2 C8K H8K3 109.5 . . ?
C1L O1L Mg6 129.6(4) . . ?
C1L O1L Na1 133.0(4) . . ?
Mg6 O1L Na1 97.34(17) . . ?
O1L C1L C2L 118.3(7) . . ?
O1L C1L C6L 124.4(6) . . ?
C2L C1L C6L 117.2(6) . . ?
C3L C2L C1L 121.2(7) . . ?
C3L C2L H2L 119.4 . . ?
C1L C2L H2L 119.4 . . ?
C2L C3L C4L 120.8(8) . . ?
C2L C3L H3L 119.6 . . ?
C4L C3L H3L 119.6 . . ?
C5L C4L C3L 118.8(7) . . ?
C5L C4L H4L 120.6 . . ?
C3L C4L H4L 120.6 . . ?
C4L C5L C6L 122.6(8) . . ?
C4L C5L H5L 118.7 . . ?
C6L C5L H5L 118.7 . . ?
C5L C6L C1L 119.3(7) . . ?
C5L C6L C7L 119.9(7) . . ?
C1L C6L C7L 120.8(6) . . ?
O2L C7L O3L 118.5(8) . . ?
O2L C7L C6L 126.6(7) . . ?
O3L C7L C6L 114.9(7) . . ?
C7L O2L Mg6 129.2(5) . . ?
C7L O3L C8L 115.1(6) . . ?
O3L C8L H8L1 109.5 . . ?
O3L C8L H8L2 109.5 . . ?
H8L1 C8L H8L2 109.5 . . ?
O3L C8L H8L3 109.5 . . ?
H8L1 C8L H8L3 109.5 . . ?
H8L2 C8L H8L3 109.5 . . ?
C1M O1M Na3 124.1(4) . . ?
O1M C1M C6M 120.3(6) . . ?
O1M C1M C2M 120.3(6) . . ?
C6M C1M C2M 119.4(6) . . ?
C3M C2M C1M 119.5(7) . . ?
C3M C2M H2M 120.2 . . ?
C1M C2M H2M 120.2 . . ?
C4M C3M C2M 121.0(7) . . ?
C4M C3M H3M 119.5 . . ?
C2M C3M H3M 119.5 . . ?
C3M C4M C5M 120.8(7) . . ?
C3M C4M H4M 119.6 . . ?
C5M C4M H4M 119.6 . . ?
C6M C5M C4M 119.2(7) . . ?
C6M C5M H5M 120.4 . . ?
C4M C5M H5M 120.4 . . ?
C1M C6M C5M 120.0(6) . . ?
C1M C6M C7M 121.5(6) . . ?
C5M C6M C7M 118.5(7) . . ?
O2M C7M O3M 122.3(6) . . ?
O2M C7M C6M 125.5(7) . . ?
O3M C7M C6M 112.2(6) . . ?
C7M O2M Na3 136.5(5) . . ?
C7M O3M C8M 113.4(5) . . ?
O3M C8M H8M1 109.5 . . ?
O3M C8M H8M2 109.5 . . ?
H8M1 C8M H8M2 109.5 . . ?
O3M C8M H8M3 109.5 . . ?
H8M1 C8M H8M3 109.5 . . ?
H8M2 C8M H8M3 109.5 . . ?
C1N O1N H1N 109.5 . . ?
O1N C1N C2N 115.8(5) . . ?
O1N C1N C6N 124.1(5) . . ?
C2N C1N C6N 120.0 . . ?
C1N C2N C3N 120.0 . . ?
C1N C2N H2N 120.0 . . ?
C3N C2N H2N 120.0 . . ?
C4N C3N C2N 120.0 . . ?
C4N C3N H3N 120.0 . . ?
C2N C3N H3N 120.0 . . ?
C3N C4N C5N 120.0 . . ?
C3N C4N H4N 120.0 . . ?
C5N C4N H4N 120.0 . . ?
C4N C5N C6N 120.0 . . ?
C4N C5N H5N 120.0 . . ?
C6N C5N H5N 120.0 . . ?
C5N C6N C1N 120.0 . . ?
C5N C6N C7N 118.2(6) . . ?
C1N C6N C7N 121.4(6) . . ?
O2N C7N O3N 120.2(8) . . ?
O2N C7N C6N 128.9(8) . . ?
O3N C7N C6N 110.7(7) . . ?
C7N O2N Na2 162.0(6) . . ?
C7N O3N C8N 112.5(7) . . ?
O3N C8N H8N1 109.5 . . ?
O3N C8N H8N2 109.5 . . ?
H8N1 C8N H8N2 109.5 . . ?
O3N C8N H8N3 109.5 . . ?
H8N1 C8N H8N3 109.5 . . ?
H8N2 C8N H8N3 109.5 . . ?
C4O O1O C1O 107.0(11) . . ?
C4O O1O Na4 105.8(8) . . ?
C1O O1O Na4 140.7(10) . . ?
O1O C1O C2O 104.4(12) . . ?
O1O C1O H1O1 110.9 . . ?
C2O C1O H1O1 110.9 . . ?
O1O C1O H1O2 110.9 . . ?
C2O C1O H1O2 110.9 . . ?
H1O1 C1O H1O2 108.9 . . ?
C1O C2O C3O 107.6(13) . . ?
C1O C2O H2O1 110.2 . . ?
C3O C2O H2O1 110.2 . . ?
C1O C2O H2O2 110.2 . . ?
C3O C2O H2O2 110.2 . . ?
H2O1 C2O H2O2 108.5 . . ?
C2O C3O C4O 95.6(12) . . ?
C2O C3O H3O1 112.6 . . ?
C4O C3O H3O1 112.6 . . ?
C2O C3O H3O2 112.6 . . ?
C4O C3O H3O2 112.6 . . ?
H3O1 C3O H3O2 110.1 . . ?
O1O C4O C3O 110.7(13) . . ?
O1O C4O Na4 46.5(6) . . ?
C3O C4O Na4 155.4(11) . . ?
O1O C4O H4O1 109.5 . . ?
C3O C4O H4O1 109.5 . . ?
Na4 C4O H4O1 89.9 . . ?
O1O C4O H4O2 109.5 . . ?
C3O C4O H4O2 109.5 . . ?
Na4 C4O H4O2 76.9 . . ?
H4O1 C4O H4O2 108.1 . . ?
Na4 O1P H1P1 113(7) . . ?
Na4 O1P H1P2 52(6) . . ?
H1P1 O1P H1P2 114(10) . . ?
C4R O1R C1R 111.3(11) . . ?
O1R C1R C2R 104.8(11) . . ?
O1R C1R H1R1 110.8 . . ?
C2R C1R H1R1 110.8 . . ?
O1R C1R H1R2 110.8 . . ?
C2R C1R H1R2 110.8 . . ?
H1R1 C1R H1R2 108.9 . . ?
C3R C2R C1R 108.9(9) . . ?
C3R C2R H2R1 109.9 . . ?
C1R C2R H2R1 109.9 . . ?
C3R C2R H2R2 109.9 . . ?
C1R C2R H2R2 109.9 . . ?
H2R1 C2R H2R2 108.3 . . ?
C4R C3R C2R 103.8(9) . . ?
C4R C3R H3R1 111.0 . . ?
C2R C3R H3R1 111.0 . . ?
C4R C3R H3R2 111.0 . . ?
C2R C3R H3R2 111.0 . . ?
H3R1 C3R H3R2 109.0 . . ?
O1R C4R C3R 109.2(10) . . ?
O1R C4R H4R1 109.8 . . ?
C3R C4R H4R1 109.8 . . ?
O1R C4R H4R2 109.8 . . ?
C3R C4R H4R2 109.8 . . ?
H4R1 C4R H4R2 108.3 . . ?
C4S O1S C1S 110.2(9) . . ?
O1S C1S C2S 106.4(8) . . ?
O1S C1S H1S1 110.4 . . ?
C2S C1S H1S1 110.4 . . ?
O1S C1S H1S2 110.4 . . ?
C2S C1S H1S2 110.4 . . ?
H1S1 C1S H1S2 108.6 . . ?
C3S C2S C1S 97.8(14) . . ?
C3S C2S H2S1 112.2 . . ?
C1S C2S H2S1 112.2 . . ?
C3S C2S H2S2 112.2 . . ?
C1S C2S H2S2 112.2 . . ?
H2S1 C2S H2S2 109.8 . . ?
C2S C3S C4S 103.0(9) . . ?
C2S C3S H3S1 111.2 . . ?
C4S C3S H3S1 111.2 . . ?
C2S C3S H3S2 111.2 . . ?
C4S C3S H3S2 111.2 . . ?
H3S1 C3S H3S2 109.1 . . ?
O1S C4S C3S 96.6(12) . . ?
O1S C4S H4S1 112.4 . . ?
C3S C4S H4S1 112.4 . . ?
O1S C4S H4S2 112.4 . . ?
C3S C4S H4S2 112.4 . . ?
H4S1 C4S H4S2 110.0 . . ?
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
Na1 O1H 2.360(5) . ?
Na1 O1L 2.411(5) . ?
Na1 O1C 2.449(4) . ?
Na1 O1 2.472(4) . ?
Na1 O6 2.525(4) . ?
Na1 O3 2.572(4) . ?
Na2 O2N 2.198(6) . ?
Na2 O1K 2.312(5) . ?
Na2 O1A 2.381(5) . ?
Na2 O1 2.407(4) . ?
Na2 O4 2.482(4) . ?
Na2 O5 2.537(4) . ?
Na2 O2A 3.000(5) . ?
Na3 O2M 2.314(5) . ?
Na3 O1D 2.365(5) . ?
Na3 O2 2.491(4) . ?
Na3 O1E 2.506(4) . ?
Na3 O5 2.519(4) . ?
Na3 O1M 2.582(5) . ?
Na3 O3 2.614(4) . ?
Na4 O1O 2.268(11) . ?
Na4 O1G 2.291(5) . ?
Na4 O1I 2.359(5) . ?
Na4 O1P 2.455(9) . ?
Na4 O6 2.471(4) . ?
Na4 O4 2.487(4) . ?
Na4 O2 2.489(5) . ?
Mg1 O1C 2.003(4) . ?
Mg1 O1 2.004(4) . ?
Mg1 O2C 2.054(4) . ?
Mg1 O1B 2.076(4) . ?
Mg1 O2A 2.097(5) . ?
Mg1 O1A 2.117(4) . ?
Mg2 O1D 2.015(4) . ?
Mg2 O5 2.044(4) . ?
Mg2 O1B 2.059(4) . ?
Mg2 O2D 2.063(4) . ?
Mg2 O2B 2.112(5) . ?
Mg2 O1A 2.138(4) . ?
Mg3 O2 2.037(4) . ?
Mg3 O1F 2.038(4) . ?
Mg3 O2G 2.040(4) . ?
Mg3 O1G 2.045(5) . ?
Mg3 O2F 2.062(4) . ?
Mg3 O1E 2.100(4) . ?
Mg4 O3 2.000(4) . ?
Mg4 O1H 2.026(4) . ?
Mg4 O2E 2.059(5) . ?
Mg4 O2H 2.066(4) . ?
Mg4 O1F 2.089(4) . ?
Mg4 O1E 2.141(4) . ?
Mg5 O1K 2.017(4) . ?
Mg5 O4 2.047(4) . ?
Mg5 O1J 2.060(4) . ?
Mg5 O2K 2.068(4) . ?
Mg5 O1I 2.108(4) . ?
Mg5 O2J 2.115(5) . ?
Mg6 O6 1.993(4) . ?
Mg6 O1L 2.007(4) . ?
Mg6 O2L 2.052(5) . ?
Mg6 O1J 2.088(4) . ?
Mg6 O2I 2.089(5) . ?
Mg6 O1I 2.117(4) . ?
Al1 O3 1.874(4) . ?
Al1 O4 1.907(4) . ?
Al1 O1 1.909(4) . ?
Al1 O5 1.912(4) . ?
Al1 O6 1.913(4) . ?
Al1 O2 1.917(4) . ?
O5 H5 0.8400 . ?
O1 H1 0.8408 . ?
O2 H2 0.8398 . ?
O3 H3 0.8400 . ?
O4 H4 0.8399 . ?
O6 H6 0.8399 . ?
O1A C1A 1.340(6) . ?
C1A C2A 1.386(8) . ?
C1A C6A 1.429(8) . ?
C2A C3A 1.365(8) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.372(8) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.376(8) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.407(8) . ?
C5A H5A 0.9500 . ?
C6A C7A 1.431(8) . ?
C7A O2A 1.234(7) . ?
C7A O3A 1.341(7) . ?
O3A C8A 1.461(7) . ?
C8A H8A1 0.9800 . ?
C8A H8A2 0.9800 . ?
C8A H8A3 0.9800 . ?
O1B C1B 1.355(7) . ?
C1B C2B 1.406(8) . ?
C1B C6B 1.421(8) . ?
C2B C3B 1.400(8) . ?
C2B H2B 0.9500 . ?
C3B C4B 1.390(8) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.355(8) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.413(8) . ?
C5B H5B 0.9500 . ?
C6B C7B 1.443(8) . ?
C7B O2B 1.237(7) . ?
C7B O3B 1.343(7) . ?
O3B C8B 1.443(7) . ?
C8B H8B1 0.9800 . ?
C8B H8B2 0.9800 . ?
C8B H8B3 0.9800 . ?
O1C C1C 1.317(6) . ?
C1C C6C 1.421(8) . ?
C1C C2C 1.432(8) . ?
C2C C3C 1.367(8) . ?
C2C H2C 0.9500 . ?
C3C C4C 1.399(9) . ?
C3C H3C 0.9500 . ?
C4C C5C 1.370(9) . ?
C4C H4C 0.9500 . ?
C5C C6C 1.395(8) . ?
C5C H5C 0.9500 . ?
C6C C7C 1.451(8) . ?
C7C O2C 1.231(6) . ?
C7C O3C 1.357(7) . ?
O3C C8C 1.458(7) . ?
C8C H8C1 0.9800 . ?
C8C H8C2 0.9800 . ?
C8C H8C3 0.9800 . ?
O1D C1D 1.302(7) . ?
C1D C2D 1.414(8) . ?
C1D C6D 1.441(8) . ?
C2D C3D 1.377(8) . ?
C2D H2D 0.9500 . ?
C3D C4D 1.400(9) . ?
C3D H3D 0.9500 . ?
C4D C5D 1.354(9) . ?
C4D H4D 0.9500 . ?
C5D C6D 1.416(8) . ?
C5D H5D 0.9500 . ?
C6D C7D 1.440(8) . ?
C7D O2D 1.224(7) . ?
C7D O3D 1.361(7) . ?
O3D C8D 1.457(7) . ?
C8D H8D1 0.9800 . ?
C8D H8D2 0.9800 . ?
C8D H8D3 0.9800 . ?
O1E C1E 1.330(7) . ?
C1E C6E 1.408(8) . ?
C1E C2E 1.425(7) . ?
C2E C3E 1.380(8) . ?
C2E H2E 0.9500 . ?
C3E C4E 1.394(8) . ?
C3E H3E 0.9500 . ?
C4E C5E 1.367(7) . ?
C4E H4E 0.9500 . ?
C5E C6E 1.400(8) . ?
C5E H5E 0.9500 . ?
C6E C7E 1.481(8) . ?
C7E O2E 1.232(7) . ?
C7E O3E 1.338(7) . ?
O3E C8E 1.458(6) . ?
C8E H8E1 0.9800 . ?
C8E H8E2 0.9800 . ?
C8E H8E3 0.9800 . ?
O1F C1F 1.333(6) . ?
C1F C2F 1.418(8) . ?
C1F C6F 1.419(8) . ?
C2F C3F 1.376(8) . ?
C2F H2F 0.9500 . ?
C3F C4F 1.390(8) . ?
C3F H3F 0.9500 . ?
C4F C5F 1.366(8) . ?
C4F H4F 0.9500 . ?
C5F C6F 1.412(7) . ?
C5F H5F 0.9500 . ?
C6F C7F 1.471(8) . ?
C7F O2F 1.217(7) . ?
C7F O3F 1.337(7) . ?
O3F C8F 1.445(7) . ?
C8F H8F1 0.9800 . ?
C8F H8F2 0.9800 . ?
C8F H8F3 0.9800 . ?
O1G C1G 1.313(7) . ?
C1G C2G 1.399(9) . ?
C1G C6G 1.424(8) . ?
C2G C3G 1.372(9) . ?
C2G H2G 0.9500 . ?
C3G C4G 1.392(11) . ?
C3G H3G 0.9500 . ?
C4G C5G 1.362(9) . ?
C4G H4G 0.9500 . ?
C5G C6G 1.390(8) . ?
C5G H5G 0.9500 . ?
C6G C7G 1.461(8) . ?
C7G O2G 1.232(6) . ?
C7G O3G 1.310(7) . ?
O3G C8G 1.452(8) . ?
C8G H8G1 0.9800 . ?
C8G H8G2 0.9800 . ?
C8G H8G3 0.9800 . ?
O1H C1H 1.320(6) . ?
C1H C6H 1.399(8) . ?
C1H C2H 1.421(8) . ?
C2H C3H 1.361(8) . ?
C2H H2H 0.9500 . ?
C3H C4H 1.376(9) . ?
C3H H3H 0.9500 . ?
C4H C5H 1.367(8) . ?
C4H H4H 0.9500 . ?
C5H C6H 1.401(8) . ?
C5H H5H 0.9500 . ?
C6H C7H 1.454(8) . ?
C7H O2H 1.237(7) . ?
C7H O3H 1.342(7) . ?
O3H C8H 1.454(7) . ?
C8H H8H1 0.9800 . ?
C8H H8H2 0.9800 . ?
C8H H8H3 0.9800 . ?
O1I C1I 1.344(7) . ?
C1I C6I 1.404(8) . ?
C1I C2I 1.417(8) . ?
C2I C3I 1.366(8) . ?
C2I H2I 0.9500 . ?
C3I C4I 1.390(8) . ?
C3I H3I 0.9500 . ?
C4I C5I 1.370(8) . ?
C4I H4I 0.9500 . ?
C5I C6I 1.392(8) . ?
C5I H5I 0.9500 . ?
C6I C7I 1.477(9) . ?
C7I O2I 1.230(7) . ?
C7I O3I 1.343(7) . ?
O3I C8I 1.444(7) . ?
C8I H8I1 0.9800 . ?
C8I H8I2 0.9800 . ?
C8I H8I3 0.9800 . ?
O1J C1 1.336(6) . ?
C1 C2J 1.403(8) . ?
C1 C6J 1.409(9) . ?
C2J C3J 1.380(8) . ?
C2J H2J 0.9500 . ?
C3J C4J 1.398(9) . ?
C3J H3J 0.9500 . ?
C4J C5J 1.383(8) . ?
C4J H4J 0.9500 . ?
C5J C6J 1.409(8) . ?
C5J H5J 0.9500 . ?
C6J C7J 1.476(9) . ?
C7J O2J 1.226(7) . ?
C7J O3J 1.349(8) . ?
O3J C8J 1.449(8) . ?
C8J H8J1 0.9800 . ?
C8J H8J2 0.9800 . ?
C8J H8J3 0.9800 . ?
O1K C1K 1.299(7) . ?
C1K C2K 1.412(8) . ?
C1K C6K 1.414(8) . ?
C2K C3K 1.358(9) . ?
C2K H2K 0.9500 . ?
C3K C4K 1.388(9) . ?
C3K H3K 0.9500 . ?
C4K C5K 1.359(9) . ?
C4K H4K 0.9500 . ?
C5K C6K 1.396(9) . ?
C5K H5K 0.9500 . ?
C6K C7K 1.462(8) . ?
C7K O2K 1.220(7) . ?
C7K O3K 1.340(7) . ?
O3K C8K 1.435(6) . ?
C8K H8K1 0.9800 . ?
C8K H8K2 0.9800 . ?
C8K H8K3 0.9800 . ?
O1L C1L 1.301(7) . ?
C1L C2L 1.423(8) . ?
C1L C6L 1.427(9) . ?
C2L C3L 1.392(9) . ?
C2L H2L 0.9500 . ?
C3L C4L 1.409(11) . ?
C3L H3L 0.9500 . ?
C4L C5L 1.352(10) . ?
C4L H4L 0.9500 . ?
C5L C6L 1.423(9) . ?
C5L H5L 0.9500 . ?
C6L C7L 1.449(10) . ?
C7L O2L 1.224(8) . ?
C7L O3L 1.359(8) . ?
O3L C8L 1.453(9) . ?
C8L H8L1 0.9800 . ?
C8L H8L2 0.9800 . ?
C8L H8L3 0.9800 . ?
O1M C1M 1.382(7) . ?
C1M C6M 1.389(9) . ?
C1M C2M 1.399(8) . ?
C2M C3M 1.388(9) . ?
C2M H2M 0.9500 . ?
C3M C4M 1.343(9) . ?
C3M H3M 0.9500 . ?
C4M C5M 1.397(9) . ?
C4M H4M 0.9500 . ?
C5M C6M 1.393(9) . ?
C5M H5M 0.9500 . ?
C6M C7M 1.495(9) . ?
C7M O2M 1.209(7) . ?
C7M O3M 1.332(8) . ?
O3M C8M 1.461(7) . ?
C8M H8M1 0.9800 . ?
C8M H8M2 0.9800 . ?
C8M H8M3 0.9800 . ?
O1N C1N 1.359(6) . ?
O1N H1N 0.8400 . ?
C1N C2N 1.3900 . ?
C1N C6N 1.3900 . ?
C2N C3N 1.3900 . ?
C2N H2N 0.9500 . ?
C3N C4N 1.3900 . ?
C3N H3N 0.9500 . ?
C4N C5N 1.3900 . ?
C4N H4N 0.9500 . ?
C5N C6N 1.3900 . ?
C5N H5N 0.9500 . ?
C6N C7N 1.455(9) . ?
C7N O2N 1.197(8) . ?
C7N O3N 1.385(9) . ?
O3N C8N 1.458(9) . ?
C8N H8N1 0.9800 . ?
C8N H8N2 0.9800 . ?
C8N H8N3 0.9800 . ?
O1O C4O 1.450(9) . ?
O1O C1O 1.457(9) . ?
C1O C2O 1.494(9) . ?
C1O H1O1 0.9900 . ?
C1O H1O2 0.9900 . ?
C2O C3O 1.527(10) . ?
C2O H2O1 0.9900 . ?
C2O H2O2 0.9900 . ?
C3O C4O 1.548(10) . ?
C3O H3O1 0.9900 . ?
C3O H3O2 0.9900 . ?
C4O H4O1 0.9900 . ?
C4O H4O2 0.9900 . ?
O1P H1P1 0.8401(16) . ?
O1P H1P2 0.8400(12) . ?
O1R C4R 1.440(10) . ?
O1R C1R 1.450(10) . ?
C1R C2R 1.529(10) . ?
C1R H1R1 0.9900 . ?
C1R H1R2 0.9900 . ?
C2R C3R 1.528(10) . ?
C2R H2R1 0.9900 . ?
C2R H2R2 0.9900 . ?
C3R C4R 1.513(10) . ?
C3R H3R1 0.9900 . ?
C3R H3R2 0.9900 . ?
C4R H4R1 0.9900 . ?
C4R H4R2 0.9900 . ?
O1S C4S 1.449(9) . ?
O1S C1S 1.458(9) . ?
C1S C2S 1.501(10) . ?
C1S H1S1 0.9900 . ?
C1S H1S2 0.9900 . ?
C2S C3S 1.497(10) . ?
C2S H2S1 0.9900 . ?
C2S H2S2 0.9900 . ?
C3S C4S 1.548(10) . ?
C3S H3S1 0.9900 . ?
C3S H3S2 0.9900 . ?
C4S H4S1 0.9900 . ?
C4S H4S2 0.9900 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C2A H2A O2D 0.95 2.43 3.199(7) 137.6 .
C2E H2E O2F 0.95 2.44 2.964(8) 114.7 .
O1N H1N O2N 0.84 2.30 2.826(8) 121.0 .
O1P H1P1 O1N 0.8401(16) 1.89(3) 2.718(11) 168(14) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Al1 O3 Mg4 -134.7(3) . . . . ?
O5 Al1 O3 Mg4 138.3(3) . . . . ?
O6 Al1 O3 Mg4 -45.1(3) . . . . ?
O2 Al1 O3 Mg4 45.1(3) . . . . ?
Na2 Al1 O3 Mg4 -175.7(2) . . . . ?
Na4 Al1 O3 Mg4 1.6(4) . . . . ?
Na1 Al1 O3 Mg4 -91.1(3) . . . . ?
Na3 Al1 O3 Mg4 92.6(3) . . . . ?
O1 Al1 O3 Na1 -43.63(16) . . . . ?
O5 Al1 O3 Na1 -130.64(15) . . . . ?
O6 Al1 O3 Na1 46.04(15) . . . . ?
O2 Al1 O3 Na1 136.21(16) . . . . ?
Na2 Al1 O3 Na1 -84.64(16) . . . . ?
Na4 Al1 O3 Na1 92.66(14) . . . . ?
Na3 Al1 O3 Na1 -176.28(17) . . . . ?
O1 Al1 O3 Na3 132.65(16) . . . . ?
O5 Al1 O3 Na3 45.65(15) . . . . ?
O6 Al1 O3 Na3 -137.68(15) . . . . ?
O2 Al1 O3 Na3 -47.51(15) . . . . ?
Na2 Al1 O3 Na3 91.64(15) . . . . ?
Na4 Al1 O3 Na3 -91.06(15) . . . . ?
Na1 Al1 O3 Na3 176.28(17) . . . . ?
Mg1 O1A C1A C2A -144.3(5) . . . . ?
Mg2 O1A C1A C2A -8.6(8) . . . . ?
Na2 O1A C1A C2A 113.9(5) . . . . ?
Mg1 O1A C1A C6A 38.6(7) . . . . ?
Mg2 O1A C1A C6A 174.3(4) . . . . ?
Na2 O1A C1A C6A -63.2(6) . . . . ?
Mg1 O1A C1A Na2 101.8(4) . . . . ?
Mg2 O1A C1A Na2 -122.5(5) . . . . ?
O1A C1A C2A C3A -177.3(6) . . . . ?
C6A C1A C2A C3A -0.2(9) . . . . ?
Na2 C1A C2A C3A -119.8(6) . . . . ?
C1A C2A C3A C4A -0.7(10) . . . . ?
C2A C3A C4A C5A -0.1(10) . . . . ?
C3A C4A C5A C6A 1.8(10) . . . . ?
C4A C5A C6A C1A -2.7(9) . . . . ?
C4A C5A C6A C7A 179.1(6) . . . . ?
O1A C1A C6A C5A 179.0(5) . . . . ?
C2A C1A C6A C5A 1.8(8) . . . . ?
Na2 C1A C6A C5A 138.3(5) . . . . ?
O1A C1A C6A C7A -2.8(9) . . . . ?
C2A C1A C6A C7A -180.0(6) . . . . ?
Na2 C1A C6A C7A -43.5(6) . . . . ?
C5A C6A C7A O2A 169.0(6) . . . . ?
C1A C6A C7A O2A -9.2(10) . . . . ?
C5A C6A C7A O3A -12.9(8) . . . . ?
C1A C6A C7A O3A 169.0(5) . . . . ?
O3A C7A O2A Mg1 165.0(4) . . . . ?
C6A C7A O2A Mg1 -16.9(9) . . . . ?
O3A C7A O2A Na2 -121.1(5) . . . . ?
C6A C7A O2A Na2 56.9(7) . . . . ?
O2A C7A O3A C8A -1.6(8) . . . . ?
C6A C7A O3A C8A -179.9(5) . . . . ?
Mg2 O1B C1B C2B 154.9(4) . . . . ?
Mg1 O1B C1B C2B -75.4(6) . . . . ?
Mg2 O1B C1B C6B -29.4(7) . . . . ?
Mg1 O1B C1B C6B 100.3(5) . . . . ?
O1B C1B C2B C3B 177.6(5) . . . . ?
C6B C1B C2B C3B 1.8(8) . . . . ?
C1B C2B C3B C4B -0.3(9) . . . . ?
C2B C3B C4B C5B -1.0(9) . . . . ?
C3B C4B C5B C6B 0.8(9) . . . . ?
C4B C5B C6B C1B 0.6(9) . . . . ?
C4B C5B C6B C7B -177.7(5) . . . . ?
O1B C1B C6B C5B -177.6(5) . . . . ?
C2B C1B C6B C5B -1.9(8) . . . . ?
O1B C1B C6B C7B 0.8(8) . . . . ?
C2B C1B C6B C7B 176.4(5) . . . . ?
C5B C6B C7B O2B -169.2(6) . . . . ?
C1B C6B C7B O2B 12.5(9) . . . . ?
C5B C6B C7B O3B 11.2(8) . . . . ?
C1B C6B C7B O3B -167.1(5) . . . . ?
O3B C7B O2B Mg2 -176.9(3) . . . . ?
C6B C7B O2B Mg2 3.5(9) . . . . ?
O2B C7B O3B C8B -0.2(8) . . . . ?
C6B C7B O3B C8B 179.5(5) . . . . ?
Mg1 O1C C1C C6C 15.1(9) . . . . ?
Na1 O1C C1C C6C -158.8(4) . . . . ?
Mg1 O1C C1C C2C -163.2(4) . . . . ?
Na1 O1C C1C C2C 22.9(8) . . . . ?
O1C C1C C2C C3C -179.2(6) . . . . ?
C6C C1C C2C C3C 2.3(9) . . . . ?
C1C C2C C3C C4C 1.1(10) . . . . ?
C2C C3C C4C C5C -4.2(10) . . . . ?
C3C C4C C5C C6C 3.8(10) . . . . ?
C4C C5C C6C C1C -0.2(10) . . . . ?
C4C C5C C6C C7C -178.6(6) . . . . ?
O1C C1C C6C C5C 178.9(6) . . . . ?
C2C C1C C6C C5C -2.7(9) . . . . ?
O1C C1C C6C C7C -2.7(9) . . . . ?
C2C C1C C6C C7C 175.6(6) . . . . ?
C5C C6C C7C O2C 177.1(6) . . . . ?
C1C C6C C7C O2C -1.4(10) . . . . ?
C5C C6C C7C O3C -2.1(8) . . . . ?
C1C C6C C7C O3C 179.5(5) . . . . ?
O3C C7C O2C Mg1 172.1(4) . . . . ?
C6C C7C O2C Mg1 -7.0(9) . . . . ?
O2C C7C O3C C8C -1.4(8) . . . . ?
C6C C7C O3C C8C 177.8(5) . . . . ?
Mg2 O1D C1D C2D -150.5(5) . . . . ?
Na3 O1D C1D C2D 75.2(7) . . . . ?
Mg2 O1D C1D C6D 31.0(8) . . . . ?
Na3 O1D C1D C6D -103.3(6) . . . . ?
O1D C1D C2D C3D -179.6(6) . . . . ?
C6D C1D C2D C3D -1.0(9) . . . . ?
C1D C2D C3D C4D -0.6(10) . . . . ?
C2D C3D C4D C5D 0.6(10) . . . . ?
C3D C4D C5D C6D 1.1(10) . . . . ?
C4D C5D C6D C7D 176.2(6) . . . . ?
C4D C5D C6D C1D -2.7(10) . . . . ?
O1D C1D C6D C5D -178.8(5) . . . . ?
C2D C1D C6D C5D 2.6(8) . . . . ?
O1D C1D C6D C7D 2.2(9) . . . . ?
C2D C1D C6D C7D -176.4(5) . . . . ?
C5D C6D C7D O2D 171.2(6) . . . . ?
C1D C6D C7D O2D -9.9(9) . . . . ?
C5D C6D C7D O3D -7.4(8) . . . . ?
C1D C6D C7D O3D 171.5(5) . . . . ?
O3D C7D O2D Mg2 162.2(4) . . . . ?
C6D C7D O2D Mg2 -16.4(9) . . . . ?
O2D C7D O3D C8D 4.1(8) . . . . ?
C6D C7D O3D C8D -177.2(5) . . . . ?
Mg3 O1E C1E C6E 164.8(4) . . . . ?
Mg4 O1E C1E C6E 38.7(7) . . . . ?
Na3 O1E C1E C6E -72.1(6) . . . . ?
Mg3 O1E C1E C2E -14.9(8) . . . . ?
Mg4 O1E C1E C2E -141.0(4) . . . . ?
Na3 O1E C1E C2E 108.2(5) . . . . ?
O1E C1E C2E C3E 176.2(5) . . . . ?
C6E C1E C2E C3E -3.5(8) . . . . ?
C1E C2E C3E C4E 1.5(9) . . . . ?
C2E C3E C4E C5E 0.9(9) . . . . ?
C3E C4E C5E C6E -1.3(9) . . . . ?
C4E C5E C6E C1E -0.9(9) . . . . ?
C4E C5E C6E C7E 176.5(5) . . . . ?
O1E C1E C6E C5E -176.5(5) . . . . ?
C2E C1E C6E C5E 3.2(8) . . . . ?
O1E C1E C6E C7E 6.1(8) . . . . ?
C2E C1E C6E C7E -174.2(5) . . . . ?
C5E C6E C7E O2E 157.5(6) . . . . ?
C1E C6E C7E O2E -25.1(9) . . . . ?
C5E C6E C7E O3E -23.3(8) . . . . ?
C1E C6E C7E O3E 154.1(5) . . . . ?
O3E C7E O2E Mg4 172.7(4) . . . . ?
C6E C7E O2E Mg4 -8.1(8) . . . . ?
O2E C7E O3E C8E -1.8(8) . . . . ?
C6E C7E O3E C8E 178.9(5) . . . . ?
Mg3 O1F C1F C2F 161.5(4) . . . . ?
Mg4 O1F C1F C2F -70.1(6) . . . . ?
Mg3 O1F C1F C6F -20.6(9) . . . . ?
Mg4 O1F C1F C6F 107.8(6) . . . . ?
O1F C1F C2F C3F 179.0(6) . . . . ?
C6F C1F C2F C3F 1.0(9) . . . . ?
C1F C2F C3F C4F -1.4(10) . . . . ?
C2F C3F C4F C5F 1.0(10) . . . . ?
C3F C4F C5F C6F -0.2(10) . . . . ?
C4F C5F C6F C1F -0.1(10) . . . . ?
C4F C5F C6F C7F -179.2(6) . . . . ?
O1F C1F C6F C5F -178.1(6) . . . . ?
C2F C1F C6F C5F -0.2(9) . . . . ?
O1F C1F C6F C7F 0.9(10) . . . . ?
C2F C1F C6F C7F 178.8(6) . . . . ?
C5F C6F C7F O2F -177.8(6) . . . . ?
C1F C6F C7F O2F 3.1(11) . . . . ?
C5F C6F C7F O3F 0.2(9) . . . . ?
C1F C6F C7F O3F -178.9(6) . . . . ?
O3F C7F O2F Mg3 -164.8(4) . . . . ?
C6F C7F O2F Mg3 13.1(10) . . . . ?
O2F C7F O3F C8F 3.8(10) . . . . ?
C6F C7F O3F C8F -174.3(6) . . . . ?
Mg3 O1G C1G C2G -147.8(6) . . . . ?
Na4 O1G C1G C2G 79.9(8) . . . . ?
Mg3 O1G C1G C6G 32.4(9) . . . . ?
Na4 O1G C1G C6G -99.9(7) . . . . ?
O1G C1G C2G C3G 179.6(9) . . . . ?
C6G C1G C2G C3G -0.6(14) . . . . ?
C1G C2G C3G C4G -1.8(17) . . . . ?
C2G C3G C4G C5G 3.3(18) . . . . ?
C3G C4G C5G C6G -2.5(15) . . . . ?
C4G C5G C6G C1G 0.2(12) . . . . ?
C4G C5G C6G C7G -177.6(8) . . . . ?
O1G C1G C6G C5G -178.8(7) . . . . ?
C2G C1G C6G C5G 1.4(11) . . . . ?
O1G C1G C6G C7G -1.1(10) . . . . ?
C2G C1G C6G C7G 179.1(7) . . . . ?
C5G C6G C7G O2G 165.7(7) . . . . ?
C1G C6G C7G O2G -12.0(11) . . . . ?
C5G C6G C7G O3G -15.3(10) . . . . ?
C1G C6G C7G O3G 167.0(6) . . . . ?
O3G C7G O2G Mg3 172.3(5) . . . . ?
C6G C7G O2G Mg3 -8.7(10) . . . . ?
O2G C7G O3G C8G -2.5(11) . . . . ?
C6G C7G O3G C8G 178.4(8) . . . . ?
Mg4 O1H C1H C6H 18.1(9) . . . . ?
Na1 O1H C1H C6H -161.3(5) . . . . ?
Mg4 O1H C1H C2H -161.3(4) . . . . ?
Na1 O1H C1H C2H 19.3(8) . . . . ?
O1H C1H C2H C3H 179.6(6) . . . . ?
C6H C1H C2H C3H 0.2(9) . . . . ?
C1H C2H C3H C4H -0.3(10) . . . . ?
C2H C3H C4H C5H 1.0(11) . . . . ?
C3H C4H C5H C6H -1.5(11) . . . . ?
O1H C1H C6H C5H 180.0(6) . . . . ?
C2H C1H C6H C5H -0.7(9) . . . . ?
O1H C1H C6H C7H 0.3(10) . . . . ?
C2H C1H C6H C7H 179.6(6) . . . . ?
C4H C5H C6H C1H 1.4(10) . . . . ?
C4H C5H C6H C7H -178.9(6) . . . . ?
C1H C6H C7H O2H -7.5(10) . . . . ?
C5H C6H C7H O2H 172.8(6) . . . . ?
C1H C6H C7H O3H 171.7(6) . . . . ?
C5H C6H C7H O3H -8.0(9) . . . . ?
O3H C7H O2H Mg4 176.9(4) . . . . ?
C6H C7H O2H Mg4 -3.9(10) . . . . ?
O2H C7H O3H C8H -0.2(9) . . . . ?
C6H C7H O3H C8H -179.5(5) . . . . ?
Mg5 O1I C1I C6I 176.8(4) . . . . ?
Mg6 O1I C1I C6I 38.8(7) . . . . ?
Na4 O1I C1I C6I -66.1(6) . . . . ?
Mg5 O1I C1I C2I -4.5(8) . . . . ?
Mg6 O1I C1I C2I -142.5(4) . . . . ?
Na4 O1I C1I C2I 112.6(5) . . . . ?
O1I C1I C2I C3I -177.5(5) . . . . ?
C6I C1I C2I C3I 1.3(9) . . . . ?
Na4 C1I C2I C3I -120.7(6) . . . . ?
C1I C2I C3I C4I 0.0(10) . . . . ?
C2I C3I C4I C5I -0.4(10) . . . . ?
C3I C4I C5I C6I -0.5(10) . . . . ?
C4I C5I C6I C1I 1.8(10) . . . . ?
C4I C5I C6I C7I -177.0(6) . . . . ?
O1I C1I C6I C5I 176.6(6) . . . . ?
C2I C1I C6I C5I -2.1(9) . . . . ?
Na4 C1I C6I C5I 133.9(5) . . . . ?
O1I C1I C6I C7I -4.6(9) . . . . ?
C2I C1I C6I C7I 176.7(5) . . . . ?
Na4 C1I C6I C7I -47.3(6) . . . . ?
C5I C6I C7I O2I 169.6(6) . . . . ?
C1I C6I C7I O2I -9.2(10) . . . . ?
C5I C6I C7I O3I -11.5(8) . . . . ?
C1I C6I C7I O3I 169.7(5) . . . . ?
O3I C7I O2I Mg6 166.8(4) . . . . ?
C6I C7I O2I Mg6 -14.4(9) . . . . ?
O2I C7I O3I C8I -1.0(9) . . . . ?
C6I C7I O3I C8I -179.9(5) . . . . ?
Mg5 O1J C1 C2J 154.1(4) . . . . ?
Mg6 O1J C1 C2J -76.2(6) . . . . ?
Mg5 O1J C1 C6J -25.4(8) . . . . ?
Mg6 O1J C1 C6J 104.3(6) . . . . ?
O1J C1 C2J C3J -179.7(6) . . . . ?
C6J C1 C2J C3J -0.1(9) . . . . ?
C1 C2J C3J C4J 0.4(10) . . . . ?
C2J C3J C4J C5J -0.9(11) . . . . ?
C3J C4J C5J C6J 1.1(11) . . . . ?
O1J C1 C6J C5J 179.9(6) . . . . ?
C2J C1 C6J C5J 0.4(10) . . . . ?
O1J C1 C6J C7J 0.6(10) . . . . ?
C2J C1 C6J C7J -178.9(6) . . . . ?
C4J C5J C6J C1 -0.9(11) . . . . ?
C4J C5J C6J C7J 178.4(6) . . . . ?
C1 C6J C7J O2J 5.9(11) . . . . ?
C5J C6J C7J O2J -173.4(7) . . . . ?
C1 C6J C7J O3J -174.9(6) . . . . ?
C5J C6J C7J O3J 5.8(10) . . . . ?
O3J C7J O2J Mg5 -166.6(5) . . . . ?
C6J C7J O2J Mg5 12.6(10) . . . . ?
O2J C7J O3J C8J 2.3(11) . . . . ?
C6J C7J O3J C8J -177.0(8) . . . . ?
Mg5 O1K C1K C2K -148.4(6) . . . . ?
Na2 O1K C1K C2K 79.9(7) . . . . ?
Mg5 O1K C1K C6K 34.3(9) . . . . ?
Na2 O1K C1K C6K -97.4(7) . . . . ?
O1K C1K C2K C3K -176.8(8) . . . . ?
C6K C1K C2K C3K 0.7(12) . . . . ?
C1K C2K C3K C4K 0.4(16) . . . . ?
C2K C3K C4K C5K -0.2(16) . . . . ?
C3K C4K C5K C6K -1.2(15) . . . . ?
C4K C5K C6K C1K 2.4(13) . . . . ?
C4K C5K C6K C7K -179.3(8) . . . . ?
O1K C1K C6K C5K 175.3(7) . . . . ?
C2K C1K C6K C5K -2.1(10) . . . . ?
O1K C1K C6K C7K -3.0(10) . . . . ?
C2K C1K C6K C7K 179.6(6) . . . . ?
C5K C6K C7K O2K 167.1(7) . . . . ?
C1K C6K C7K O2K -14.6(11) . . . . ?
C5K C6K C7K O3K -12.3(9) . . . . ?
C1K C6K C7K O3K 166.0(6) . . . . ?
O3K C7K O2K Mg5 178.0(4) . . . . ?
C6K C7K O2K Mg5 -1.3(10) . . . . ?
O2K C7K O3K C8K 1.1(9) . . . . ?
C6K C7K O3K C8K -179.5(6) . . . . ?
Mg6 O1L C1L C2L -164.7(4) . . . . ?
Na1 O1L C1L C2L 18.2(8) . . . . ?
Mg6 O1L C1L C6L 14.9(9) . . . . ?
Na1 O1L C1L C6L -162.1(4) . . . . ?
O1L C1L C2L C3L 179.7(6) . . . . ?
C6L C1L C2L C3L 0.1(9) . . . . ?
C1L C2L C3L C4L 1.6(10) . . . . ?
C2L C3L C4L C5L -3.0(11) . . . . ?
C3L C4L C5L C6L 2.9(11) . . . . ?
C4L C5L C6L C1L -1.3(10) . . . . ?
C4L C5L C6L C7L 179.5(7) . . . . ?
O1L C1L C6L C5L -179.9(6) . . . . ?
C2L C1L C6L C5L -0.3(9) . . . . ?
O1L C1L C6L C7L -0.7(10) . . . . ?
C2L C1L C6L C7L 178.9(6) . . . . ?
C5L C6L C7L O2L 179.2(6) . . . . ?
C1L C6L C7L O2L 0.0(11) . . . . ?
C5L C6L C7L O3L -1.2(9) . . . . ?
C1L C6L C7L O3L 179.5(6) . . . . ?
O3L C7L O2L Mg6 167.3(4) . . . . ?
C6L C7L O2L Mg6 -13.1(10) . . . . ?
O2L C7L O3L C8L -3.1(10) . . . . ?
C6L C7L O3L C8L 177.3(7) . . . . ?
Na3 O1M C1M C6M -43.0(8) . . . . ?
Na3 O1M C1M C2M 138.7(5) . . . . ?
O1M C1M C2M C3M -179.7(6) . . . . ?
C6M C1M C2M C3M 2.0(10) . . . . ?
C1M C2M C3M C4M -2.9(10) . . . . ?
C2M C3M C4M C5M 2.2(11) . . . . ?
C3M C4M C5M C6M -0.6(10) . . . . ?
O1M C1M C6M C5M -178.7(5) . . . . ?
C2M C1M C6M C5M -0.4(10) . . . . ?
O1M C1M C6M C7M 2.0(10) . . . . ?
C2M C1M C6M C7M -179.7(6) . . . . ?
C4M C5M C6M C1M -0.3(10) . . . . ?
C4M C5M C6M C7M 179.0(6) . . . . ?
C1M C6M C7M O2M 10.8(10) . . . . ?
C5M C6M C7M O2M -168.5(6) . . . . ?
C1M C6M C7M O3M -168.9(6) . . . . ?
C5M C6M C7M O3M 11.8(8) . . . . ?
O3M C7M O2M Na3 -151.6(5) . . . . ?
C6M C7M O2M Na3 28.7(11) . . . . ?
O2M C7M O3M C8M 6.4(9) . . . . ?
C6M C7M O3M C8M -173.9(5) . . . . ?
O1N C1N C2N C3N -176.5(5) . . . . ?
C6N C1N C2N C3N 0.0 . . . . ?
C1N C2N C3N C4N 0.0 . . . . ?
C2N C3N C4N C5N 0.0 . . . . ?
C3N C4N C5N C6N 0.0 . . . . ?
C4N C5N C6N C1N 0.0 . . . . ?
C4N C5N C6N C7N -173.0(6) . . . . ?
O1N C1N C6N C5N 176.2(5) . . . . ?
C2N C1N C6N C5N 0.0 . . . . ?
O1N C1N C6N C7N -11.0(6) . . . . ?
C2N C1N C6N C7N 172.8(6) . . . . ?
C5N C6N C7N O2N -170.4(7) . . . . ?
C1N C6N C7N O2N 16.7(11) . . . . ?
C5N C6N C7N O3N 4.6(8) . . . . ?
C1N C6N C7N O3N -168.3(5) . . . . ?
O3N C7N O2N Na2 -92.2(19) . . . . ?
C6N C7N O2N Na2 82(2) . . . . ?
O2N C7N O3N C8N -6.3(11) . . . . ?
C6N C7N O3N C8N 178.2(7) . . . . ?
C4O O1O C1O C2O -13.7(17) . . . . ?
Na4 O1O C1O C2O 131.7(12) . . . . ?
O1O C1O C2O C3O 34.1(17) . . . . ?
C1O C2O C3O C4O -37.5(16) . . . . ?
C1O O1O C4O C3O -10.9(18) . . . . ?
Na4 O1O C4O C3O -168.9(11) . . . . ?
C2O C3O C4O O1O 29.3(17) . . . . ?
C2O C3O C4O Na4 10(3) . . . . ?
C4R O1R C1R C2R 15(5) . . . . ?
O1R C1R C2R C3R -10(5) . . . . ?
C1R C2R C3R C4R 2(5) . . . . ?
C1R O1R C4R C3R -14(5) . . . . ?
C2R C3R C4R O1R 6(4) . . . . ?
C4S O1S C1S C2S 1(3) . . . . ?
O1S C1S C2S C3S 29(3) . . . . ?
C1S C2S C3S C4S -48(2) . . . . ?
C1S O1S C4S C3S -29(3) . . . . ?
C2S C3S C4S O1S 48(2) . . . . ?
_cod_duplicate_entry 7710373
