# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_6
_audit_block_doi                 10.5517/ccdc.csd.cc298sv7
_database_code_depnum_ccdc_archive 'CCDC 2123619'
loop_
_audit_author_name
_audit_author_address
'Rafal Petrus'
;Faculty of Chemistry, Wroclaw University of Science and Technology
Poland
;
_audit_update_record             
;
2022-04-26 deposited with the CCDC.	2022-06-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_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

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

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'

_cell_length_a                   58.522(18)
_cell_length_b                   15.832(5)
_cell_length_c                   27.991(12)
_cell_angle_alpha                90
_cell_angle_beta                 108.43(5)
_cell_angle_gamma                90
_cell_volume                     24604(17)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6154
_cell_measurement_theta_min      1.6930
_cell_measurement_theta_max      25.7510

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_F_000             10840
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.154
_shelx_estimated_absorpt_T_min   0.970
_shelx_estimated_absorpt_T_max   0.992
_exptl_absorpt_correction_T_min  0.973
_exptl_absorpt_correction_T_max  0.991
_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)
;
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Ruby'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            54054
_diffrn_reflns_av_unetI/netI     0.2176
_diffrn_reflns_av_R_equivalents  0.0948
_diffrn_reflns_limit_h_min       -55
_diffrn_reflns_limit_h_max       73
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.467
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             24832
_reflns_number_gt                8570
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlis PRO (Agilent, 2011)'
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2011)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2011)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'DIAMOND  (Brandenburg, 2007)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0728P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         24832
_refine_ls_number_parameters     1628
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.2219
_refine_ls_R_factor_gt           0.0782
_refine_ls_wR_factor_ref         0.2427
_refine_ls_wR_factor_gt          0.1564
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_restrained_S_all      0.977
_refine_ls_shift/su_max          0.048
_refine_ls_shift/su_mean         0.000

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


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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_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_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) . . . . ?

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) .

_refine_diff_density_max         0.821
_refine_diff_density_min         -0.438
_refine_diff_density_rms         0.079


# start Validation Reply Form
_vrf_PLAT026_6                   
;
PROBLEM: PLAT026_ALERT_3_B Ratio Observed / Unique Reflections
(too) Low ...35% Check 
RESPONSE: Because of the presence of highly disordered solvent molecules,
poor crystal diffraction was observed. Therefore, a small percentage
of the reflections observed relative to all reflections was found.
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4
_audit_block_doi                 10.5517/ccdc.csd.cc298sx9
_database_code_depnum_ccdc_archive 'CCDC 2123621'
loop_
_audit_author_name
_audit_author_address
'Rafal Petrus'
;Faculty of Chemistry, Wroclaw University of Science and Technology
Poland
;
_audit_update_record             
;
2022-05-31 deposited with the CCDC.	2022-06-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H54 Li2 Mg2 O18'
_chemical_formula_weight         1053.47

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'
Li Li -0.0003 0.0001 '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'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.669(2)
_cell_length_b                   17.376(3)
_cell_length_c                   13.155(2)
_cell_angle_alpha                90
_cell_angle_beta                 92.27(2)
_cell_angle_gamma                90
_cell_volume                     2665.2(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    19790
_cell_measurement_theta_min      2.9180
_cell_measurement_theta_max      27.9976

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_F_000             1104
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.550
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.370
_exptl_absorpt_coefficient_mu    0.118
_shelx_estimated_absorpt_T_min   0.938
_shelx_estimated_absorpt_T_max   0.958
_exptl_absorpt_correction_T_min  0.943
_exptl_absorpt_correction_T_max  0.964
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
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_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'KUMA KM-4 CCD diffractometer'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27574
_diffrn_reflns_av_unetI/netI     0.0226
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.924
_diffrn_reflns_theta_max         26.994
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5802
_reflns_number_gt                5127
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlis PRO (Agilent, 2011)'
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2011)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2011)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'DIAMOND  (Brandenburg, 2007)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0661P)²+1.2357P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5802
_refine_ls_number_parameters     346
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0422
_refine_ls_wR_factor_ref         0.1188
_refine_ls_wR_factor_gt          0.1122
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Mg1 Mg 0.62745(4) 0.53325(2) 0.50818(3) 0.01676(12) Uani 1 1 d . . . . .
Li1 Li 0.5531(2) 0.39916(14) 0.61524(18) 0.0221(5) Uani 1 1 d . . . . .
O1 O 0.68710(8) 0.42860(5) 0.54829(7) 0.0186(2) Uani 1 1 d . . . . .
C1 C 0.79104(11) 0.40151(7) 0.54101(10) 0.0177(3) Uani 1 1 d . . . . .
C2 C 0.82882(12) 0.34098(8) 0.60661(10) 0.0212(3) Uani 1 1 d . . . . .
H2 H 0.7774 0.3204 0.6538 0.025 Uiso 1 1 calc R U . . .
C3 C 0.93791(13) 0.31131(8) 0.60374(11) 0.0252(3) Uani 1 1 d . . . . .
H3 H 0.9607 0.2715 0.6497 0.030 Uiso 1 1 calc R U . . .
C4 C 1.01595(13) 0.33887(9) 0.53407(12) 0.0273(3) Uani 1 1 d . . . . .
H4 H 1.0914 0.3185 0.5329 0.033 Uiso 1 1 calc R U . . .
C5 C 0.98101(12) 0.39613(8) 0.46725(12) 0.0246(3) Uani 1 1 d . . . . .
H5 H 1.0328 0.4145 0.4189 0.030 Uiso 1 1 calc R U . . .
C6 C 0.87022(12) 0.42799(7) 0.46912(10) 0.0196(3) Uani 1 1 d . . . . .
C7 C 0.83662(12) 0.48939(8) 0.39679(10) 0.0201(3) Uani 1 1 d . . . . .
O2 O 0.75423(8) 0.53275(5) 0.40460(7) 0.0207(2) Uani 1 1 d . . . . .
O3 O 0.90454(9) 0.49544(6) 0.31778(8) 0.0259(2) Uani 1 1 d . . . . .
C8 C 0.87341(14) 0.55601(9) 0.24491(12) 0.0296(3) Uani 1 1 d . . . . .
H8A H 0.8616 0.6052 0.2809 0.036 Uiso 1 1 calc R U . . .
H8B H 0.8014 0.5424 0.2068 0.036 Uiso 1 1 calc R U . . .
C9 C 0.96930(16) 0.56384(11) 0.17337(13) 0.0372(4) Uani 1 1 d . . . . .
H9A H 1.0405 0.5761 0.2120 0.056 Uiso 1 1 calc R U . . .
H9B H 0.9515 0.6052 0.1247 0.056 Uiso 1 1 calc R U . . .
H9C H 0.9787 0.5153 0.1366 0.056 Uiso 1 1 calc R U . . .
O4 O 0.57498(8) 0.63969(5) 0.46681(7) 0.0205(2) Uani 1 1 d . . . . .
C10 C 0.61595(12) 0.70735(8) 0.49211(11) 0.0208(3) Uani 1 1 d . . . . .
C11 C 0.58293(14) 0.77248(9) 0.43300(13) 0.0295(3) Uani 1 1 d . . . . .
H11 H 0.5326 0.7657 0.3751 0.035 Uiso 1 1 calc R U . . .
C12 C 0.62178(15) 0.84535(9) 0.45721(14) 0.0355(4) Uani 1 1 d . . . . .
H12 H 0.5985 0.8876 0.4154 0.043 Uiso 1 1 calc R U . . .
C13 C 0.69471(15) 0.85801(9) 0.54212(13) 0.0334(4) Uani 1 1 d . . . . .
H13 H 0.7202 0.9085 0.5588 0.040 Uiso 1 1 calc R U . . .
C14 C 0.72919(13) 0.79671(8) 0.60112(12) 0.0270(3) Uani 1 1 d . . . . .
H14 H 0.7789 0.8052 0.6590 0.032 Uiso 1 1 calc R U . . .
C15 C 0.69218(12) 0.72095(8) 0.57761(11) 0.0215(3) Uani 1 1 d . . . . .
C16 C 0.73418(12) 0.65679(8) 0.64091(11) 0.0230(3) Uani 1 1 d . . . . .
O5 O 0.71937(9) 0.58819(6) 0.62245(8) 0.0232(2) Uani 1 1 d . . . . .
O6 O 0.79564(11) 0.67872(7) 0.72383(9) 0.0381(3) Uani 1 1 d . . . . .
C17 C 0.83972(18) 0.61771(11) 0.79104(14) 0.0430(5) Uani 1 1 d . . . . .
H17A H 0.9152 0.6331 0.8215 0.052 Uiso 1 1 calc R U . . .
H17B H 0.8504 0.5700 0.7513 0.052 Uiso 1 1 calc R U . . .
C18 C 0.7597(3) 0.60321(17) 0.8716(2) 0.0783(9) Uani 1 1 d . . . . .
H18A H 0.7461 0.6511 0.9085 0.118 Uiso 1 1 calc R U . . .
H18B H 0.7925 0.5647 0.9188 0.118 Uiso 1 1 calc R U . . .
H18C H 0.6870 0.5841 0.8416 0.118 Uiso 1 1 calc R U . . .
O7 O 0.49304(8) 0.50450(5) 0.60367(7) 0.0173(2) Uani 1 1 d . . . . .
C19 C 0.46038(11) 0.54613(8) 0.68321(10) 0.0181(3) Uani 1 1 d . . . . .
C20 C 0.43048(12) 0.62408(8) 0.66863(10) 0.0211(3) Uani 1 1 d . . . . .
H20 H 0.4348 0.6460 0.6027 0.025 Uiso 1 1 calc R U . . .
C21 C 0.39500(13) 0.66940(8) 0.74777(11) 0.0249(3) Uani 1 1 d . . . . .
H21 H 0.3759 0.7218 0.7355 0.030 Uiso 1 1 calc R U . . .
C22 C 0.38694(14) 0.63918(9) 0.84522(11) 0.0285(3) Uani 1 1 d . . . . .
H22 H 0.3638 0.6707 0.8997 0.034 Uiso 1 1 calc R U . . .
C23 C 0.41314(14) 0.56270(9) 0.86125(11) 0.0278(3) Uani 1 1 d . . . . .
H23 H 0.4060 0.5415 0.9272 0.033 Uiso 1 1 calc R U . . .
C24 C 0.45030(12) 0.51521(8) 0.78226(10) 0.0217(3) Uani 1 1 d . . . . .
C25 C 0.47361(13) 0.43298(8) 0.80481(10) 0.0231(3) Uani 1 1 d . . . . .
O8 O 0.52988(9) 0.38881(6) 0.75468(8) 0.0258(2) Uani 1 1 d . . . . .
O9 O 0.42521(10) 0.41028(6) 0.89050(8) 0.0308(3) Uani 1 1 d . . . . .
C26 C 0.43407(15) 0.32861(9) 0.91575(12) 0.0313(3) Uani 1 1 d . . . . .
H26A H 0.4320 0.3217 0.9904 0.038 Uiso 1 1 calc R U . . .
H26B H 0.5078 0.3079 0.8929 0.038 Uiso 1 1 calc R U . . .
C27 C 0.33621(16) 0.28581(10) 0.86442(13) 0.0379(4) Uani 1 1 d . . . . .
H27A H 0.2635 0.3079 0.8851 0.057 Uiso 1 1 calc R U . . .
H27B H 0.3400 0.2315 0.8841 0.057 Uiso 1 1 calc R U . . .
H27C H 0.3413 0.2902 0.7905 0.057 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Mg1 O1 2.0101(10) . ?
Mg1 O4 2.0163(11) . ?
Mg1 O5 2.0478(11) . ?
Mg1 O2 2.0507(11) . ?
Mg1 O7 2.0997(11) 3_666 ?
Mg1 O7 2.1080(11) . ?
Li1 O8 1.873(3) . ?
Li1 O1 1.895(3) . ?
Li1 O4 1.930(3) 3_666 ?
Li1 O7 1.963(3) . ?
O1 C1 1.3080(16) . ?
C1 C2 1.4195(19) . ?
C1 C6 1.4244(19) . ?
C2 C3 1.375(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.402(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.379(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.4075(19) . ?
C5 H5 0.9500 . ?
C6 C7 1.4724(19) . ?
C7 O2 1.2289(17) . ?
C7 O3 1.3359(17) . ?
O3 C8 1.4598(18) . ?
C8 C9 1.497(2) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
O4 C10 1.3072(17) . ?
O4 Li1 1.930(3) 3_666 ?
C10 C11 1.418(2) . ?
C10 C15 1.426(2) . ?
C11 C12 1.378(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.395(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.369(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.416(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.464(2) . ?
C16 O5 1.2272(18) . ?
C16 O6 1.3369(18) . ?
O6 C17 1.461(2) . ?
C17 C18 1.462(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
O7 C19 1.3398(16) . ?
O7 Mg1 2.0998(11) 3_666 ?
C19 C20 1.4098(19) . ?
C19 C24 1.4187(19) . ?
C20 C21 1.382(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.392(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.378(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.409(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.482(2) . ?
C25 O8 1.2205(18) . ?
C25 O9 1.3400(17) . ?
O9 C26 1.4601(19) . ?
C26 C27 1.501(2) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?

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
O1 Mg1 O4 177.40(5) . . ?
O1 Mg1 O5 93.62(4) . . ?
O4 Mg1 O5 85.14(4) . . ?
O1 Mg1 O2 85.36(4) . . ?
O4 Mg1 O2 92.52(4) . . ?
O5 Mg1 O2 96.84(5) . . ?
O1 Mg1 O7 96.70(4) . 3_666 ?
O4 Mg1 O7 84.81(4) . 3_666 ?
O5 Mg1 O7 167.63(4) . 3_666 ?
O2 Mg1 O7 90.78(4) . 3_666 ?
O1 Mg1 O7 83.52(4) . . ?
O4 Mg1 O7 98.81(4) . . ?
O5 Mg1 O7 93.07(4) . . ?
O2 Mg1 O7 165.54(4) . . ?
O7 Mg1 O7 81.38(4) 3_666 . ?
O8 Li1 O1 129.40(14) . . ?
O8 Li1 O4 112.04(13) . 3_666 ?
O1 Li1 O4 117.99(13) . 3_666 ?
O8 Li1 O7 95.77(11) . . ?
O1 Li1 O7 90.62(11) . . ?
O4 Li1 O7 90.97(11) 3_666 . ?
C1 O1 Li1 136.18(11) . . ?
C1 O1 Mg1 128.23(9) . . ?
Li1 O1 Mg1 94.74(8) . . ?
O1 C1 C2 119.25(12) . . ?
O1 C1 C6 124.06(12) . . ?
C2 C1 C6 116.68(12) . . ?
C3 C2 C1 121.77(13) . . ?
C3 C2 H2 119.1 . . ?
C1 C2 H2 119.1 . . ?
C2 C3 C4 121.06(13) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C5 C4 C3 118.69(13) . . ?
C5 C4 H4 120.7 . . ?
C3 C4 H4 120.7 . . ?
C4 C5 C6 121.42(14) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C5 C6 C1 120.33(13) . . ?
C5 C6 C7 119.66(13) . . ?
C1 C6 C7 120.00(12) . . ?
O2 C7 O3 120.46(12) . . ?
O2 C7 C6 125.40(12) . . ?
O3 C7 C6 114.13(12) . . ?
C7 O2 Mg1 130.21(9) . . ?
C7 O3 C8 115.33(11) . . ?
O3 C8 C9 107.80(13) . . ?
O3 C8 H8A 110.1 . . ?
C9 C8 H8A 110.1 . . ?
O3 C8 H8B 110.1 . . ?
C9 C8 H8B 110.1 . . ?
H8A C8 H8B 108.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C10 O4 Li1 136.40(11) . 3_666 ?
C10 O4 Mg1 130.70(9) . . ?
Li1 O4 Mg1 92.88(8) 3_666 . ?
O4 C10 C11 119.31(13) . . ?
O4 C10 C15 124.08(12) . . ?
C11 C10 C15 116.60(13) . . ?
C12 C11 C10 121.80(15) . . ?
C12 C11 H11 119.1 . . ?
C10 C11 H11 119.1 . . ?
C11 C12 C13 120.98(15) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 H12 119.5 . . ?
C14 C13 C12 119.20(14) . . ?
C14 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
C13 C14 C15 121.29(15) . . ?
C13 C14 H14 119.4 . . ?
C15 C14 H14 119.4 . . ?
C14 C15 C10 120.12(13) . . ?
C14 C15 C16 119.43(13) . . ?
C10 C15 C16 120.44(12) . . ?
O5 C16 O6 120.34(14) . . ?
O5 C16 C15 125.84(13) . . ?
O6 C16 C15 113.80(12) . . ?
C16 O5 Mg1 131.57(10) . . ?
C16 O6 C17 116.84(12) . . ?
O6 C17 C18 110.14(18) . . ?
O6 C17 H17A 109.6 . . ?
C18 C17 H17A 109.6 . . ?
O6 C17 H17B 109.6 . . ?
C18 C17 H17B 109.6 . . ?
H17A C17 H17B 108.1 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C19 O7 Li1 123.68(11) . . ?
C19 O7 Mg1 120.84(8) . 3_666 ?
Li1 O7 Mg1 89.43(8) . 3_666 ?
C19 O7 Mg1 125.36(8) . . ?
Li1 O7 Mg1 89.75(8) . . ?
Mg1 O7 Mg1 98.62(4) 3_666 . ?
O7 C19 C20 119.28(12) . . ?
O7 C19 C24 123.31(12) . . ?
C20 C19 C24 117.37(12) . . ?
C21 C20 C19 121.66(13) . . ?
C21 C20 H20 119.2 . . ?
C19 C20 H20 119.2 . . ?
C20 C21 C22 120.80(14) . . ?
C20 C21 H21 119.6 . . ?
C22 C21 H21 119.6 . . ?
C23 C22 C21 118.82(13) . . ?
C23 C22 H22 120.6 . . ?
C21 C22 H22 120.6 . . ?
C22 C23 C24 121.67(14) . . ?
C22 C23 H23 119.2 . . ?
C24 C23 H23 119.2 . . ?
C23 C24 C19 119.65(13) . . ?
C23 C24 C25 118.46(13) . . ?
C19 C24 C25 121.85(12) . . ?
O8 C25 O9 121.54(13) . . ?
O8 C25 C24 126.62(13) . . ?
O9 C25 C24 111.84(12) . . ?
O9 C25 Li1 149.98(11) . . ?
C24 C25 Li1 95.17(9) . . ?
C25 O8 Li1 124.77(12) . . ?
C25 O9 C26 116.68(12) . . ?
O9 C26 C27 109.48(13) . . ?
O9 C26 H26A 109.8 . . ?
C27 C26 H26A 109.8 . . ?
O9 C26 H26B 109.8 . . ?
C27 C26 H26B 109.8 . . ?
H26A C26 H26B 108.2 . . ?
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 . . ?

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
O8 Li1 O1 C1 62.1(2) . . . . ?
O4 Li1 O1 C1 -108.50(17) 3_666 . . . ?
O7 Li1 O1 C1 160.08(12) . . . . ?
C25 Li1 O1 C1 90.1(2) . . . . ?
Mg1 Li1 O1 C1 -153.95(12) 3_666 . . . ?
Mg1 Li1 O1 C1 169.43(16) . . . . ?
O8 Li1 O1 Mg1 -107.34(16) . . . . ?
O4 Li1 O1 Mg1 82.07(13) 3_666 . . . ?
O7 Li1 O1 Mg1 -9.35(9) . . . . ?
C25 Li1 O1 Mg1 -79.29(14) . . . . ?
Mg1 Li1 O1 Mg1 36.62(8) 3_666 . . . ?
Li1 O1 C1 C2 -11.1(2) . . . . ?
Mg1 O1 C1 C2 155.45(10) . . . . ?
Li1 O1 C1 C6 167.69(14) . . . . ?
Mg1 O1 C1 C6 -25.76(18) . . . . ?
O1 C1 C2 C3 -178.68(12) . . . . ?
C6 C1 C2 C3 2.4(2) . . . . ?
C1 C2 C3 C4 -1.2(2) . . . . ?
C2 C3 C4 C5 -0.6(2) . . . . ?
C3 C4 C5 C6 1.2(2) . . . . ?
C4 C5 C6 C1 0.1(2) . . . . ?
C4 C5 C6 C7 179.64(13) . . . . ?
O1 C1 C6 C5 179.32(12) . . . . ?
C2 C1 C6 C5 -1.86(19) . . . . ?
O1 C1 C6 C7 -0.22(19) . . . . ?
C2 C1 C6 C7 178.60(12) . . . . ?
C5 C6 C7 O2 -163.20(13) . . . . ?
C1 C6 C7 O2 16.3(2) . . . . ?
C5 C6 C7 O3 16.93(18) . . . . ?
C1 C6 C7 O3 -163.54(12) . . . . ?
O3 C7 O2 Mg1 174.44(9) . . . . ?
C6 C7 O2 Mg1 -5.4(2) . . . . ?
O2 C7 O3 C8 0.26(19) . . . . ?
C6 C7 O3 C8 -179.86(12) . . . . ?
C7 O3 C8 C9 169.80(13) . . . . ?
Li1 O4 C10 C11 -18.7(2) 3_666 . . . ?
Mg1 O4 C10 C11 163.56(10) . . . . ?
Li1 O4 C10 C15 160.45(14) 3_666 . . . ?
Mg1 O4 C10 C15 -17.3(2) . . . . ?
O4 C10 C11 C12 178.80(14) . . . . ?
C15 C10 C11 C12 -0.4(2) . . . . ?
C10 C11 C12 C13 -0.7(3) . . . . ?
C11 C12 C13 C14 0.9(3) . . . . ?
C12 C13 C14 C15 -0.1(2) . . . . ?
C13 C14 C15 C10 -1.1(2) . . . . ?
C13 C14 C15 C16 178.02(14) . . . . ?
O4 C10 C15 C14 -177.89(13) . . . . ?
C11 C10 C15 C14 1.3(2) . . . . ?
O4 C10 C15 C16 3.0(2) . . . . ?
C11 C10 C15 C16 -177.80(13) . . . . ?
C14 C15 C16 O5 -171.28(14) . . . . ?
C10 C15 C16 O5 7.8(2) . . . . ?
C14 C15 C16 O6 7.14(19) . . . . ?
C10 C15 C16 O6 -173.75(13) . . . . ?
O6 C16 O5 Mg1 177.47(10) . . . . ?
C15 C16 O5 Mg1 -4.2(2) . . . . ?
O5 C16 O6 C17 -1.9(2) . . . . ?
C15 C16 O6 C17 179.59(14) . . . . ?
C16 O6 C17 C18 -93.4(2) . . . . ?
Li1 O7 C19 C20 173.01(12) . . . . ?
Mg1 O7 C19 C20 -74.42(14) 3_666 . . . ?
Mg1 O7 C19 C20 55.21(15) . . . . ?
Li1 O7 C19 C24 -9.18(19) . . . . ?
Mg1 O7 C19 C24 103.39(13) 3_666 . . . ?
Mg1 O7 C19 C24 -126.99(12) . . . . ?
O7 C19 C20 C21 179.28(13) . . . . ?
C24 C19 C20 C21 1.3(2) . . . . ?
C19 C20 C21 C22 -0.4(2) . . . . ?
C20 C21 C22 C23 -1.1(2) . . . . ?
C21 C22 C23 C24 1.5(2) . . . . ?
C22 C23 C24 C19 -0.5(2) . . . . ?
C22 C23 C24 C25 -178.27(14) . . . . ?
O7 C19 C24 C23 -178.73(13) . . . . ?
C20 C19 C24 C23 -0.9(2) . . . . ?
O7 C19 C24 C25 -1.1(2) . . . . ?
C20 C19 C24 C25 176.75(13) . . . . ?
C23 C24 C25 O8 -161.89(15) . . . . ?
C19 C24 C25 O8 20.4(2) . . . . ?
C23 C24 C25 O9 17.67(19) . . . . ?
C19 C24 C25 O9 -159.99(13) . . . . ?
C23 C24 C25 Li1 -175.72(13) . . . . ?
C19 C24 C25 Li1 6.61(15) . . . . ?
O9 C25 O8 Li1 155.22(14) . . . . ?
C24 C25 O8 Li1 -25.3(2) . . . . ?
O1 Li1 O8 C25 107.50(19) . . . . ?
O4 Li1 O8 C25 -81.46(18) 3_666 . . . ?
O7 Li1 O8 C25 11.93(18) . . . . ?
Mg1 Li1 O8 C25 -32.22(19) 3_666 . . . ?
Mg1 Li1 O8 C25 49.9(2) . . . . ?
O8 C25 O9 C26 -5.5(2) . . . . ?
C24 C25 O9 C26 174.88(12) . . . . ?
Li1 C25 O9 C26 22.3(3) . . . . ?
C25 O9 C26 C27 -87.02(17) . . . . ?

_refine_diff_density_max         0.347
_refine_diff_density_min         -0.251
_refine_diff_density_rms         0.062

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_5
_audit_block_doi                 10.5517/ccdc.csd.cc298sw8
_database_code_depnum_ccdc_archive 'CCDC 2123620'
loop_
_audit_author_name
_audit_author_address
'Rafal Petrus'
;Faculty of Chemistry, Wroclaw University of Science and Technology
Poland
;
_audit_update_record             
;
2021-11-22 deposited with the CCDC.	2022-06-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H27 K Mg O9'
_chemical_formula_sum            'C27 H27 K Mg O9'
_chemical_formula_weight         558.89

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'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   6.6103(18)
_cell_length_b                   12.874(4)
_cell_length_c                   16.166(5)
_cell_angle_alpha                97.48(4)
_cell_angle_beta                 90.45(4)
_cell_angle_gamma                97.24(4)
_cell_volume                     1352.7(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6572
_cell_measurement_theta_min      3.0962
_cell_measurement_theta_max      28.4993

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_F_000             584
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    0.271
_shelx_estimated_absorpt_T_min   0.948
_shelx_estimated_absorpt_T_max   0.963
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'KUMA KM-4 CCD diffractometer'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14609
_diffrn_reflns_av_unetI/netI     0.0885
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.107
_diffrn_reflns_theta_max         36.992
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.766
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.766
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.626
_diffrn_reflns_point_group_measured_fraction_full 0.854
_reflns_number_total             14609
_reflns_number_gt                9709
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.637
_reflns_Friedel_fraction_max     0.487
_reflns_Friedel_fraction_full    0.710

_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlis PRO (Agilent, 2011)'
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2011)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2011)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'DIAMOND  (Brandenburg, 2007)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1074P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.51(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         14609
_refine_ls_number_parameters     686
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1130
_refine_ls_R_factor_gt           0.0727
_refine_ls_wR_factor_ref         0.1759
_refine_ls_wR_factor_gt          0.1594
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_restrained_S_all      0.969
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
K1 K 0.48855(15) 0.32788(9) 0.22790(8) 0.0233(3) Uani 1 1 d . . . . .
K2 K 1.00943(16) 0.67173(10) 0.76840(8) 0.0242(3) Uani 1 1 d . . . . .
Mg1 Mg 0.0019(2) 0.32351(13) 0.23542(11) 0.0161(3) Uani 1 1 d . . . . .
Mg2 Mg 0.5261(2) 0.67299(13) 0.77106(11) 0.0153(3) Uani 1 1 d . . . . .
O1 O 0.1831(5) 0.3740(3) 0.3353(2) 0.0207(8) Uani 1 1 d . . . . .
C1 C 0.2218(7) 0.4670(4) 0.3766(3) 0.0181(10) Uani 1 1 d . . . . .
C2 C 0.3906(8) 0.4908(5) 0.4350(3) 0.0253(12) Uani 1 1 d . . . . .
H2 H 0.4675 0.4356 0.4443 0.030 Uiso 1 1 calc R U . . .
C3 C 0.4459(10) 0.5879(5) 0.4778(4) 0.0317(13) Uani 1 1 d . . . . .
H3 H 0.5618 0.6001 0.5145 0.038 Uiso 1 1 calc R U . . .
C4 C 0.3320(10) 0.6711(5) 0.4679(4) 0.0350(14) Uani 1 1 d . . . . .
H4 H 0.3711 0.7395 0.4976 0.042 Uiso 1 1 calc R U . . .
C5 C 0.1650(9) 0.6526(5) 0.4153(3) 0.0253(11) Uani 1 1 d . . . . .
H5 H 0.0878 0.7088 0.4094 0.030 Uiso 1 1 calc R U . . .
C6 C 0.1040(8) 0.5525(4) 0.3695(3) 0.0182(10) Uani 1 1 d . . . . .
C7 C -0.0800(7) 0.5349(4) 0.3165(3) 0.0178(10) Uani 1 1 d . . . . .
O2 O -0.1549(5) 0.4503(3) 0.2763(2) 0.0182(7) Uani 1 1 d . . . . .
O3 O -0.1722(6) 0.6212(3) 0.3136(2) 0.0236(8) Uani 1 1 d . . . . .
C8 C -0.3584(9) 0.6075(4) 0.2622(4) 0.0262(12) Uani 1 1 d . . . . .
H8A H -0.4664 0.5607 0.2862 0.031 Uiso 1 1 calc R U . . .
H8B H -0.3325 0.5749 0.2050 0.031 Uiso 1 1 calc R U . . .
C9 C -0.4250(10) 0.7138(5) 0.2598(5) 0.0387(16) Uani 1 1 d . . . . .
H9A H -0.5502 0.7064 0.2255 0.058 Uiso 1 1 calc R U . . .
H9B H -0.4509 0.7453 0.3166 0.058 Uiso 1 1 calc R U . . .
H9C H -0.3176 0.7595 0.2356 0.058 Uiso 1 1 calc R U . . .
O4 O 0.1820(5) 0.4070(3) 0.1621(2) 0.0194(7) Uani 1 1 d . . . . .
C10 C 0.1996(7) 0.3882(4) 0.0815(3) 0.0180(10) Uani 1 1 d . . . . .
C11 C 0.3757(8) 0.4380(4) 0.0446(3) 0.0242(11) Uani 1 1 d . . . . .
H11 H 0.4708 0.4866 0.0791 0.029 Uiso 1 1 calc R U . . .
C12 C 0.4118(9) 0.4177(5) -0.0392(4) 0.0303(13) Uani 1 1 d . . . . .
H12 H 0.5297 0.4529 -0.0617 0.036 Uiso 1 1 calc R U . . .
C13 C 0.2765(9) 0.3460(5) -0.0913(4) 0.0331(14) Uani 1 1 d . . . . .
H13 H 0.3054 0.3294 -0.1486 0.040 Uiso 1 1 calc R U . . .
C14 C 0.1024(9) 0.2997(5) -0.0597(3) 0.0247(11) Uani 1 1 d . . . . .
H14 H 0.0081 0.2530 -0.0960 0.030 Uiso 1 1 calc R U . . .
C15 C 0.0590(8) 0.3198(4) 0.0266(3) 0.0199(10) Uani 1 1 d . . . . .
C16 C -0.1359(8) 0.2724(4) 0.0562(3) 0.0171(9) Uani 1 1 d . . . . .
O5 O -0.1941(5) 0.2854(3) 0.1293(2) 0.0192(8) Uani 1 1 d . . . . .
O6 O -0.2543(6) 0.2122(3) -0.0025(3) 0.0274(9) Uani 1 1 d . . . . .
C17 C -0.4518(8) 0.1618(5) 0.0214(4) 0.0286(13) Uani 1 1 d . . . . .
H17A H -0.5448 0.2154 0.0367 0.034 Uiso 1 1 calc R U . . .
H17B H -0.4350 0.1236 0.0698 0.034 Uiso 1 1 calc R U . . .
C18 C -0.5365(11) 0.0861(6) -0.0529(5) 0.0431(17) Uani 1 1 d . . . . .
H18A H -0.6697 0.0503 -0.0395 0.065 Uiso 1 1 calc R U . . .
H18B H -0.5522 0.1249 -0.1003 0.065 Uiso 1 1 calc R U . . .
H18C H -0.4430 0.0336 -0.0673 0.065 Uiso 1 1 calc R U . . .
O7 O 0.1363(5) 0.1929(3) 0.2116(2) 0.0190(7) Uani 1 1 d . . . . .
C19 C 0.1037(8) 0.1027(4) 0.2397(3) 0.0198(10) Uani 1 1 d . . . . .
C20 C 0.2419(9) 0.0272(4) 0.2189(3) 0.0248(12) Uani 1 1 d . . . . .
H20 H 0.3552 0.0444 0.1852 0.030 Uiso 1 1 calc R U . . .
C21 C 0.2141(11) -0.0701(5) 0.2467(4) 0.0371(16) Uani 1 1 d . . . . .
H21 H 0.3073 -0.1192 0.2309 0.044 Uiso 1 1 calc R U . . .
C22 C 0.0528(12) -0.0984(5) 0.2974(4) 0.0422(17) Uani 1 1 d . . . . .
H22 H 0.0368 -0.1656 0.3165 0.051 Uiso 1 1 calc R U . . .
C23 C -0.0810(10) -0.0287(5) 0.3191(4) 0.0319(14) Uani 1 1 d . . . . .
H23 H -0.1924 -0.0480 0.3531 0.038 Uiso 1 1 calc R U . . .
C24 C -0.0585(8) 0.0726(4) 0.2921(3) 0.0211(11) Uani 1 1 d . . . . .
C25 C -0.2091(8) 0.1443(4) 0.3177(3) 0.0185(10) Uani 1 1 d . . . . .
O8 O -0.2189(5) 0.2305(3) 0.2940(2) 0.0206(8) Uani 1 1 d . . . . .
O9 O -0.3452(6) 0.1089(3) 0.3718(2) 0.0247(8) Uani 1 1 d . . . . .
C26 C -0.4996(8) 0.1771(5) 0.3990(4) 0.0275(12) Uani 1 1 d . . . . .
H26A H -0.5828 0.1882 0.3504 0.033 Uiso 1 1 calc R U . . .
H26B H -0.4332 0.2468 0.4256 0.033 Uiso 1 1 calc R U . . .
C27 C -0.6328(11) 0.1239(6) 0.4604(4) 0.0449(18) Uani 1 1 d . . . . .
H27A H -0.7377 0.1683 0.4796 0.067 Uiso 1 1 calc R U . . .
H27B H -0.6982 0.0552 0.4334 0.067 Uiso 1 1 calc R U . . .
H27C H -0.5491 0.1137 0.5083 0.067 Uiso 1 1 calc R U . . .
O10 O 0.6944(5) 0.6998(3) 0.6719(2) 0.0209(8) Uani 1 1 d . . . . .
C28 C 0.7186(8) 0.7820(4) 0.6320(3) 0.0191(10) Uani 1 1 d . . . . .
C29 C 0.8857(10) 0.7914(5) 0.5763(4) 0.0298(13) Uani 1 1 d . . . . .
H29 H 0.9740 0.7383 0.5699 0.036 Uiso 1 1 calc R U . . .
C30 C 0.9208(12) 0.8764(5) 0.5317(4) 0.0441(18) Uani 1 1 d . . . . .
H30 H 1.0335 0.8812 0.4957 0.053 Uiso 1 1 calc R U . . .
C31 C 0.7927(13) 0.9553(5) 0.5389(4) 0.049(2) Uani 1 1 d . . . . .
H31 H 0.8164 1.0129 0.5076 0.059 Uiso 1 1 calc R U . . .
C32 C 0.6323(12) 0.9482(5) 0.5920(4) 0.0378(15) Uani 1 1 d . . . . .
H32 H 0.5441 1.0014 0.5964 0.045 Uiso 1 1 calc R U . . .
C33 C 0.5944(8) 0.8645(4) 0.6400(3) 0.0224(11) Uani 1 1 d . . . . .
C34 C 0.4201(8) 0.8602(4) 0.6950(3) 0.0213(11) Uani 1 1 d . . . . .
O11 O 0.3610(5) 0.7898(3) 0.7361(2) 0.0219(8) Uani 1 1 d . . . . .
O12 O 0.3214(6) 0.9462(3) 0.6984(3) 0.0292(9) Uani 1 1 d . . . . .
C35 C 0.1523(9) 0.9506(5) 0.7555(4) 0.0335(14) Uani 1 1 d . . . . .
H35A H 0.1994 0.9440 0.8127 0.040 Uiso 1 1 calc R U . . .
H35B H 0.0430 0.8917 0.7378 0.040 Uiso 1 1 calc R U . . .
C36 C 0.0726(12) 1.0541(6) 0.7545(5) 0.0466(18) Uani 1 1 d . . . . .
H36A H -0.0415 1.0585 0.7926 0.070 Uiso 1 1 calc R U . . .
H36B H 0.1814 1.1118 0.7724 0.070 Uiso 1 1 calc R U . . .
H36C H 0.0256 1.0597 0.6978 0.070 Uiso 1 1 calc R U . . .
O13 O 0.7230(5) 0.7723(3) 0.8473(2) 0.0218(8) Uani 1 1 d . . . . .
C37 C 0.7123(8) 0.8147(4) 0.9240(3) 0.0210(10) Uani 1 1 d . . . . .
C38 C 0.8777(9) 0.8890(5) 0.9607(4) 0.0325(14) Uani 1 1 d . . . . .
H38 H 0.9935 0.9049 0.9279 0.039 Uiso 1 1 calc R U . . .
C39 C 0.8766(11) 0.9387(5) 1.0414(4) 0.0372(15) Uani 1 1 d . . . . .
H39 H 0.9887 0.9889 1.0627 0.045 Uiso 1 1 calc R U . . .
C40 C 0.7117(11) 0.9157(6) 1.0917(4) 0.0419(17) Uani 1 1 d . . . . .
H40 H 0.7112 0.9486 1.1478 0.050 Uiso 1 1 calc R U . . .
C41 C 0.5520(10) 0.8454(5) 1.0594(4) 0.0328(14) Uani 1 1 d . . . . .
H41 H 0.4393 0.8305 1.0939 0.039 Uiso 1 1 calc R U . . .
C42 C 0.5447(8) 0.7930(4) 0.9767(3) 0.0199(10) Uani 1 1 d . . . . .
C43 C 0.3691(8) 0.7182(4) 0.9466(3) 0.0196(10) Uani 1 1 d . . . . .
O14 O 0.3330(5) 0.6742(3) 0.8748(2) 0.0210(8) Uani 1 1 d . . . . .
O15 O 0.2349(6) 0.6981(3) 1.0065(2) 0.0271(9) Uani 1 1 d . . . . .
C44 C 0.0516(8) 0.6245(5) 0.9827(4) 0.0291(13) Uani 1 1 d . . . . .
H44A H 0.0876 0.5549 0.9581 0.035 Uiso 1 1 calc R U . . .
H44B H -0.0319 0.6519 0.9413 0.035 Uiso 1 1 calc R U . . .
C45 C -0.0647(10) 0.6150(6) 1.0632(4) 0.0400(16) Uani 1 1 d . . . . .
H45A H -0.1906 0.5662 1.0512 0.060 Uiso 1 1 calc R U . . .
H45B H 0.0204 0.5882 1.1035 0.060 Uiso 1 1 calc R U . . .
H45C H -0.0984 0.6847 1.0867 0.060 Uiso 1 1 calc R U . . .
O16 O 0.6633(5) 0.5493(3) 0.7903(2) 0.0216(8) Uani 1 1 d . . . . .
C46 C 0.6304(8) 0.4501(4) 0.7594(3) 0.0226(11) Uani 1 1 d . . . . .
C47 C 0.7709(10) 0.3835(5) 0.7823(4) 0.0332(14) Uani 1 1 d . . . . .
H47 H 0.8846 0.4123 0.8180 0.040 Uiso 1 1 calc R U . . .
C48 C 0.7424(15) 0.2763(6) 0.7529(5) 0.061(3) Uani 1 1 d . . . . .
H48 H 0.8393 0.2331 0.7679 0.074 Uiso 1 1 calc R U . . .
C49 C 0.5750(15) 0.2305(6) 0.7017(5) 0.060(2) Uani 1 1 d . . . . .
H49 H 0.5540 0.1565 0.6845 0.072 Uiso 1 1 calc R U . . .
C50 C 0.4421(12) 0.2939(5) 0.6769(4) 0.0434(17) Uani 1 1 d . . . . .
H50 H 0.3308 0.2636 0.6404 0.052 Uiso 1 1 calc R U . . .
C51 C 0.4665(9) 0.4038(4) 0.7042(3) 0.0246(11) Uani 1 1 d . . . . .
C52 C 0.3139(8) 0.4659(4) 0.6794(3) 0.0220(10) Uani 1 1 d . . . . .
O17 O 0.3040(5) 0.5604(3) 0.7050(2) 0.0197(8) Uani 1 1 d . . . . .
O18 O 0.1760(6) 0.4119(3) 0.6244(3) 0.0290(9) Uani 1 1 d . . . . .
C53 C 0.0176(9) 0.4679(5) 0.5934(4) 0.0320(14) Uani 1 1 d . . . . .
H53A H 0.0792 0.5267 0.5642 0.038 Uiso 1 1 calc R U . . .
H53B H -0.0637 0.4969 0.6400 0.038 Uiso 1 1 calc R U . . .
C54 C -0.1145(11) 0.3869(6) 0.5338(5) 0.0485(19) Uani 1 1 d . . . . .
H54A H -0.2242 0.4200 0.5109 0.073 Uiso 1 1 calc R U . . .
H54B H -0.0315 0.3588 0.4883 0.073 Uiso 1 1 calc R U . . .
H54C H -0.1737 0.3291 0.5637 0.073 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
K1 O4 2.654(4) . ?
K1 O5 2.712(4) 1_655 ?
K1 O7 2.714(4) . ?
K1 O2 2.714(4) 1_655 ?
K1 O8 2.717(4) 1_655 ?
K1 O1 2.745(4) . ?
K1 C1 3.440(5) . ?
K2 O16 2.664(4) . ?
K2 O13 2.667(4) . ?
K2 O10 2.681(4) . ?
K2 O17 2.692(4) 1_655 ?
K2 O11 2.705(4) 1_655 ?
K2 O14 2.728(4) 1_655 ?
Mg1 O1 1.992(4) . ?
Mg1 O7 1.995(4) . ?
Mg1 O4 2.002(4) . ?
Mg1 O2 2.082(4) . ?
Mg1 O8 2.083(4) . ?
Mg1 O5 2.109(4) . ?
Mg2 O16 1.986(4) . ?
Mg2 O13 1.998(4) . ?
Mg2 O10 2.001(4) . ?
Mg2 O11 2.097(4) . ?
Mg2 O17 2.105(4) . ?
Mg2 O14 2.115(4) . ?
O1 C1 1.287(6) . ?
C1 C2 1.433(7) . ?
C1 C6 1.441(7) . ?
C2 C3 1.353(9) . ?
C2 H2 0.9500 . ?
C3 C4 1.409(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.365(9) . ?
C4 H4 0.9500 . ?
C5 C6 1.410(8) . ?
C5 H5 0.9500 . ?
C6 C7 1.459(7) . ?
C7 O2 1.236(6) . ?
C7 O3 1.339(6) . ?
O2 K1 2.714(4) 1_455 ?
O3 C8 1.459(7) . ?
C8 C9 1.495(8) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
O4 C10 1.304(6) . ?
C10 C15 1.416(7) . ?
C10 C11 1.429(7) . ?
C11 C12 1.374(8) . ?
C11 H11 0.9500 . ?
C12 C13 1.393(9) . ?
C12 H12 0.9500 . ?
C13 C14 1.363(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.423(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.466(7) . ?
C16 O5 1.242(6) . ?
C16 O6 1.326(6) . ?
O5 K1 2.712(4) 1_455 ?
O6 C17 1.461(7) . ?
C17 C18 1.500(9) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
O7 C19 1.294(6) . ?
C19 C24 1.419(7) . ?
C19 C20 1.427(7) . ?
C20 C21 1.377(8) . ?
C20 H20 0.9500 . ?
C21 C22 1.390(10) . ?
C21 H21 0.9500 . ?
C22 C23 1.354(9) . ?
C22 H22 0.9500 . ?
C23 C24 1.419(8) . ?
C23 H23 0.9500 . ?
C24 C25 1.468(7) . ?
C25 O8 1.228(6) . ?
C25 O9 1.340(6) . ?
O8 K1 2.717(4) 1_455 ?
O9 C26 1.463(6) . ?
C26 C27 1.507(9) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
O10 C28 1.303(6) . ?
C28 C33 1.416(7) . ?
C28 C29 1.433(7) . ?
C29 C30 1.384(9) . ?
C29 H29 0.9500 . ?
C30 C31 1.395(10) . ?
C30 H30 0.9500 . ?
C31 C32 1.371(10) . ?
C31 H31 0.9500 . ?
C32 C33 1.407(8) . ?
C32 H32 0.9500 . ?
C33 C34 1.462(8) . ?
C34 O11 1.220(7) . ?
C34 O12 1.349(6) . ?
O11 K2 2.705(4) 1_455 ?
O12 C35 1.457(7) . ?
C35 C36 1.495(9) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
O13 C37 1.295(6) . ?
C37 C42 1.424(7) . ?
C37 C38 1.428(8) . ?
C38 C39 1.377(8) . ?
C38 H38 0.9500 . ?
C39 C40 1.391(10) . ?
C39 H39 0.9500 . ?
C40 C41 1.355(10) . ?
C40 H40 0.9500 . ?
C41 C42 1.414(8) . ?
C41 H41 0.9500 . ?
C42 C43 1.448(8) . ?
C43 O14 1.231(7) . ?
C43 O15 1.347(6) . ?
O14 K2 2.728(4) 1_455 ?
O15 C44 1.457(7) . ?
C44 C45 1.528(8) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
O16 C46 1.300(6) . ?
C46 C51 1.417(8) . ?
C46 C47 1.418(8) . ?
C47 C48 1.388(10) . ?
C47 H47 0.9500 . ?
C48 C49 1.397(12) . ?
C48 H48 0.9500 . ?
C49 C50 1.363(10) . ?
C49 H49 0.9500 . ?
C50 C51 1.415(8) . ?
C50 H50 0.9500 . ?
C51 C52 1.448(8) . ?
C52 O17 1.243(6) . ?
C52 O18 1.332(7) . ?
O17 K2 2.692(4) 1_455 ?
O18 C53 1.464(7) . ?
C53 C54 1.508(9) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?

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
O4 K1 O5 118.15(12) . 1_655 ?
O4 K1 O7 66.64(11) . . ?
O5 K1 O7 119.46(12) 1_655 . ?
O4 K1 O2 121.45(12) . 1_655 ?
O5 K1 O2 66.13(11) 1_655 1_655 ?
O7 K1 O2 168.04(12) . 1_655 ?
O4 K1 O8 174.98(12) . 1_655 ?
O5 K1 O8 63.17(11) 1_655 1_655 ?
O7 K1 O8 108.39(12) . 1_655 ?
O2 K1 O8 63.57(11) 1_655 1_655 ?
O4 K1 O1 64.60(11) . . ?
O5 K1 O1 176.69(12) 1_655 . ?
O7 K1 O1 62.97(11) . . ?
O2 K1 O1 111.04(12) 1_655 . ?
O8 K1 O1 114.26(12) 1_655 . ?
O16 K2 O13 65.29(12) . . ?
O16 K2 O10 65.41(11) . . ?
O13 K2 O10 64.76(12) . . ?
O16 K2 O17 112.58(12) . 1_655 ?
O13 K2 O17 173.43(13) . 1_655 ?
O10 K2 O17 120.61(12) . 1_655 ?
O16 K2 O11 176.37(13) . 1_655 ?
O13 K2 O11 117.30(12) . 1_655 ?
O10 K2 O11 112.97(12) . 1_655 ?
O17 K2 O11 65.14(11) 1_655 1_655 ?
O16 K2 O14 119.00(13) . 1_655 ?
O13 K2 O14 109.66(12) . 1_655 ?
O10 K2 O14 171.54(12) . 1_655 ?
O17 K2 O14 65.46(11) 1_655 1_655 ?
O11 K2 O14 63.07(12) 1_655 1_655 ?
O1 Mg1 O7 91.32(17) . . ?
O1 Mg1 O4 92.56(17) . . ?
O7 Mg1 O4 95.10(16) . . ?
O1 Mg1 O2 85.37(16) . . ?
O7 Mg1 O2 171.30(18) . . ?
O4 Mg1 O2 93.08(16) . . ?
O1 Mg1 O8 97.15(17) . . ?
O7 Mg1 O8 85.66(16) . . ?
O4 Mg1 O8 170.25(18) . . ?
O2 Mg1 O8 86.77(16) . . ?
O1 Mg1 O5 174.46(18) . . ?
O7 Mg1 O5 93.77(17) . . ?
O4 Mg1 O5 84.83(16) . . ?
O2 Mg1 O5 89.89(16) . . ?
O8 Mg1 O5 85.42(16) . . ?
O16 Mg2 O13 92.40(17) . . ?
O16 Mg2 O10 92.81(16) . . ?
O13 Mg2 O10 91.49(17) . . ?
O16 Mg2 O11 171.90(19) . . ?
O13 Mg2 O11 95.41(17) . . ?
O10 Mg2 O11 84.84(16) . . ?
O16 Mg2 O17 85.01(16) . . ?
O13 Mg2 O17 172.46(18) . . ?
O10 Mg2 O17 95.71(17) . . ?
O11 Mg2 O17 87.50(16) . . ?
O16 Mg2 O14 97.94(17) . . ?
O13 Mg2 O14 85.38(16) . . ?
O10 Mg2 O14 168.91(18) . . ?
O11 Mg2 O14 84.87(16) . . ?
O17 Mg2 O14 87.96(16) . . ?
C1 O1 Mg1 129.9(3) . . ?
C1 O1 K1 112.0(3) . . ?
Mg1 O1 K1 83.85(13) . . ?
O1 C1 C2 120.0(5) . . ?
O1 C1 C6 124.5(5) . . ?
C2 C1 C6 115.5(5) . . ?
C3 C2 C1 123.3(5) . . ?
C3 C2 H2 118.4 . . ?
C1 C2 H2 118.4 . . ?
C2 C3 C4 120.1(6) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C5 C4 C3 119.4(6) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C4 C5 C6 121.8(5) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C5 C6 C1 119.8(5) . . ?
C5 C6 C7 120.1(5) . . ?
C1 C6 C7 120.1(5) . . ?
O2 C7 O3 119.2(5) . . ?
O2 C7 C6 126.6(4) . . ?
O3 C7 C6 114.2(4) . . ?
C7 O2 Mg1 125.8(3) . . ?
C7 O2 K1 143.9(3) . 1_455 ?
Mg1 O2 K1 89.37(14) . 1_455 ?
C7 O3 C8 116.3(4) . . ?
O3 C8 C9 108.1(5) . . ?
O3 C8 H8A 110.1 . . ?
C9 C8 H8A 110.1 . . ?
O3 C8 H8B 110.1 . . ?
C9 C8 H8B 110.1 . . ?
H8A C8 H8B 108.4 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C10 O4 Mg1 127.9(3) . . ?
C10 O4 K1 105.9(3) . . ?
Mg1 O4 K1 86.12(14) . . ?
O4 C10 C15 125.0(5) . . ?
O4 C10 C11 118.4(5) . . ?
C15 C10 C11 116.5(5) . . ?
C12 C11 C10 122.1(5) . . ?
C12 C11 H11 119.0 . . ?
C10 C11 H11 119.0 . . ?
C11 C12 C13 120.4(5) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C14 C13 C12 119.7(6) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C13 C14 C15 121.4(5) . . ?
C13 C14 H14 119.3 . . ?
C15 C14 H14 119.3 . . ?
C10 C15 C14 119.8(5) . . ?
C10 C15 C16 121.1(5) . . ?
C14 C15 C16 119.0(5) . . ?
O5 C16 O6 120.1(5) . . ?
O5 C16 C15 125.4(5) . . ?
O6 C16 C15 114.5(4) . . ?
C16 O5 Mg1 124.6(3) . . ?
C16 O5 K1 144.9(3) . 1_455 ?
Mg1 O5 K1 88.86(13) . 1_455 ?
C16 O6 C17 118.3(4) . . ?
O6 C17 C18 106.8(5) . . ?
O6 C17 H17A 110.4 . . ?
C18 C17 H17A 110.4 . . ?
O6 C17 H17B 110.4 . . ?
C18 C17 H17B 110.4 . . ?
H17A C17 H17B 108.6 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C19 O7 Mg1 131.4(3) . . ?
C19 O7 K1 126.4(3) . . ?
Mg1 O7 K1 84.63(14) . . ?
O7 C19 C24 125.0(4) . . ?
O7 C19 C20 118.8(5) . . ?
C24 C19 C20 116.2(5) . . ?
C21 C20 C19 121.2(5) . . ?
C21 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
C20 C21 C22 121.6(5) . . ?
C20 C21 H21 119.2 . . ?
C22 C21 H21 119.2 . . ?
C23 C22 C21 119.0(6) . . ?
C23 C22 H22 120.5 . . ?
C21 C22 H22 120.5 . . ?
C22 C23 C24 121.4(6) . . ?
C22 C23 H23 119.3 . . ?
C24 C23 H23 119.3 . . ?
C19 C24 C23 120.5(5) . . ?
C19 C24 C25 120.8(5) . . ?
C23 C24 C25 118.7(5) . . ?
O8 C25 O9 119.6(4) . . ?
O8 C25 C24 126.0(5) . . ?
O9 C25 C24 114.4(4) . . ?
C25 O8 Mg1 128.8(3) . . ?
C25 O8 K1 136.4(3) . 1_455 ?
Mg1 O8 K1 89.26(14) . 1_455 ?
C25 O9 C26 116.6(4) . . ?
O9 C26 C27 107.9(5) . . ?
O9 C26 H26A 110.1 . . ?
C27 C26 H26A 110.1 . . ?
O9 C26 H26B 110.1 . . ?
C27 C26 H26B 110.1 . . ?
H26A C26 H26B 108.4 . . ?
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 . . ?
C28 O10 Mg2 130.1(3) . . ?
C28 O10 K2 116.6(3) . . ?
Mg2 O10 K2 84.84(14) . . ?
O10 C28 C33 125.2(5) . . ?
O10 C28 C29 118.0(5) . . ?
C33 C28 C29 116.8(5) . . ?
C33 C28 K2 135.1(3) . . ?
C29 C28 K2 90.8(3) . . ?
C30 C29 C28 121.2(6) . . ?
C30 C29 H29 119.4 . . ?
C28 C29 H29 119.4 . . ?
C29 C30 C31 120.9(6) . . ?
C29 C30 H30 119.6 . . ?
C31 C30 H30 119.6 . . ?
C32 C31 C30 119.0(6) . . ?
C32 C31 H31 120.5 . . ?
C30 C31 H31 120.5 . . ?
C31 C32 C33 121.9(6) . . ?
C31 C32 H32 119.0 . . ?
C33 C32 H32 119.0 . . ?
C32 C33 C28 120.1(5) . . ?
C32 C33 C34 119.7(5) . . ?
C28 C33 C34 120.0(5) . . ?
O11 C34 O12 119.8(5) . . ?
O11 C34 C33 127.1(5) . . ?
O12 C34 C33 113.1(5) . . ?
C34 O11 Mg2 127.5(3) . . ?
C34 O11 K2 139.2(3) . 1_455 ?
Mg2 O11 K2 89.69(14) . 1_455 ?
C34 O12 C35 116.5(5) . . ?
O12 C35 C36 108.3(6) . . ?
O12 C35 H35A 110.0 . . ?
C36 C35 H35A 110.0 . . ?
O12 C35 H35B 110.0 . . ?
C36 C35 H35B 110.0 . . ?
H35A C35 H35B 108.4 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C37 O13 Mg2 132.6(3) . . ?
C37 O13 K2 131.4(3) . . ?
Mg2 O13 K2 85.26(13) . . ?
O13 C37 C42 124.8(5) . . ?
O13 C37 C38 119.3(5) . . ?
C42 C37 C38 115.9(5) . . ?
C39 C38 C37 122.9(6) . . ?
C39 C38 H38 118.6 . . ?
C37 C38 H38 118.6 . . ?
C38 C39 C40 120.2(6) . . ?
C38 C39 H39 119.9 . . ?
C40 C39 H39 119.9 . . ?
C41 C40 C39 118.8(6) . . ?
C41 C40 H40 120.6 . . ?
C39 C40 H40 120.6 . . ?
C40 C41 C42 123.3(6) . . ?
C40 C41 H41 118.4 . . ?
C42 C41 H41 118.4 . . ?
C41 C42 C37 119.0(5) . . ?
C41 C42 C43 120.1(5) . . ?
C37 C42 C43 120.9(5) . . ?
O14 C43 O15 119.3(5) . . ?
O14 C43 C42 127.4(5) . . ?
O15 C43 C42 113.3(5) . . ?
C43 O14 Mg2 128.6(3) . . ?
C43 O14 K2 131.3(3) . 1_455 ?
Mg2 O14 K2 88.68(14) . 1_455 ?
C43 O15 C44 117.8(4) . . ?
O15 C44 C45 105.6(5) . . ?
O15 C44 H44A 110.6 . . ?
C45 C44 H44A 110.6 . . ?
O15 C44 H44B 110.6 . . ?
C45 C44 H44B 110.6 . . ?
H44A C44 H44B 108.8 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C46 O16 Mg2 132.2(3) . . ?
C46 O16 K2 122.7(3) . . ?
Mg2 O16 K2 85.57(14) . . ?
O16 C46 C51 125.1(5) . . ?
O16 C46 C47 117.2(5) . . ?
C51 C46 C47 117.7(5) . . ?
C51 C46 K2 136.0(4) . . ?
C47 C46 K2 93.0(4) . . ?
C48 C47 C46 120.2(6) . . ?
C48 C47 H47 119.9 . . ?
C46 C47 H47 119.9 . . ?
C47 C48 C49 121.7(7) . . ?
C47 C48 H48 119.2 . . ?
C49 C48 H48 119.2 . . ?
C50 C49 C48 118.8(7) . . ?
C50 C49 H49 120.6 . . ?
C48 C49 H49 120.6 . . ?
C49 C50 C51 121.5(7) . . ?
C49 C50 H50 119.3 . . ?
C51 C50 H50 119.3 . . ?
C50 C51 C46 120.0(6) . . ?
C50 C51 C52 118.8(6) . . ?
C46 C51 C52 121.1(5) . . ?
O17 C52 O18 120.4(5) . . ?
O17 C52 C51 126.0(5) . . ?
O18 C52 C51 113.6(5) . . ?
C52 O17 Mg2 128.9(4) . . ?
C52 O17 K2 135.1(3) . 1_455 ?
Mg2 O17 K2 89.86(13) . 1_455 ?
C52 O18 C53 118.1(4) . . ?
O18 C53 C54 105.7(5) . . ?
O18 C53 H53A 110.6 . . ?
C54 C53 H53A 110.6 . . ?
O18 C53 H53B 110.6 . . ?
C54 C53 H53B 110.6 . . ?
H53A C53 H53B 108.7 . . ?
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 . . ?

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
Mg1 O1 C1 C2 -166.2(4) . . . . ?
K1 O1 C1 C2 -65.4(5) . . . . ?
Mg1 O1 C1 C6 14.6(7) . . . . ?
K1 O1 C1 C6 115.4(4) . . . . ?
Mg1 O1 C1 K1 -100.8(4) . . . . ?
O1 C1 C2 C3 176.9(5) . . . . ?
C6 C1 C2 C3 -3.8(8) . . . . ?
K1 C1 C2 C3 134.5(5) . . . . ?
C1 C2 C3 C4 2.0(9) . . . . ?
C2 C3 C4 C5 0.4(10) . . . . ?
C3 C4 C5 C6 -0.8(9) . . . . ?
C4 C5 C6 C1 -1.2(8) . . . . ?
C4 C5 C6 C7 177.5(5) . . . . ?
O1 C1 C6 C5 -177.5(5) . . . . ?
C2 C1 C6 C5 3.3(7) . . . . ?
K1 C1 C6 C5 -116.8(5) . . . . ?
O1 C1 C6 C7 3.9(7) . . . . ?
C2 C1 C6 C7 -175.4(5) . . . . ?
K1 C1 C6 C7 64.6(6) . . . . ?
C5 C6 C7 O2 -176.6(5) . . . . ?
C1 C6 C7 O2 2.1(8) . . . . ?
C5 C6 C7 O3 3.1(7) . . . . ?
C1 C6 C7 O3 -178.2(4) . . . . ?
O3 C7 O2 Mg1 156.3(3) . . . . ?
C6 C7 O2 Mg1 -24.1(7) . . . . ?
O3 C7 O2 K1 -38.6(8) . . . 1_455 ?
C6 C7 O2 K1 141.1(4) . . . 1_455 ?
O2 C7 O3 C8 0.4(7) . . . . ?
C6 C7 O3 C8 -179.3(4) . . . . ?
C7 O3 C8 C9 -174.1(5) . . . . ?
Mg1 O4 C10 C15 16.5(7) . . . . ?
K1 O4 C10 C15 114.1(5) . . . . ?
Mg1 O4 C10 C11 -162.0(4) . . . . ?
K1 O4 C10 C11 -64.4(5) . . . . ?
Mg1 O4 C10 K1 -97.6(3) . . . . ?
O4 C10 C11 C12 176.2(5) . . . . ?
C15 C10 C11 C12 -2.5(8) . . . . ?
C10 C11 C12 C13 -0.7(9) . . . . ?
C11 C12 C13 C14 3.3(9) . . . . ?
C12 C13 C14 C15 -2.5(9) . . . . ?
O4 C10 C15 C14 -175.4(5) . . . . ?
C11 C10 C15 C14 3.2(7) . . . . ?
O4 C10 C15 C16 7.2(8) . . . . ?
C11 C10 C15 C16 -174.2(4) . . . . ?
C13 C14 C15 C10 -0.8(8) . . . . ?
C13 C14 C15 C16 176.6(5) . . . . ?
C10 C15 C16 O5 -1.1(8) . . . . ?
C14 C15 C16 O5 -178.5(5) . . . . ?
C10 C15 C16 O6 178.4(4) . . . . ?
C14 C15 C16 O6 1.0(7) . . . . ?
O6 C16 O5 Mg1 154.5(4) . . . . ?
C15 C16 O5 Mg1 -26.1(7) . . . . ?
O6 C16 O5 K1 -45.5(8) . . . 1_455 ?
C15 C16 O5 K1 133.9(5) . . . 1_455 ?
O5 C16 O6 C17 -0.4(7) . . . . ?
C15 C16 O6 C17 -179.9(4) . . . . ?
C16 O6 C17 C18 -171.1(5) . . . . ?
Mg1 O7 C19 C24 6.0(8) . . . . ?
K1 O7 C19 C24 125.7(5) . . . . ?
Mg1 O7 C19 C20 -172.4(4) . . . . ?
K1 O7 C19 C20 -52.8(6) . . . . ?
O7 C19 C20 C21 -179.7(6) . . . . ?
C24 C19 C20 C21 1.7(8) . . . . ?
C19 C20 C21 C22 -1.2(10) . . . . ?
C20 C21 C22 C23 0.7(11) . . . . ?
C21 C22 C23 C24 -0.8(11) . . . . ?
O7 C19 C24 C23 179.7(5) . . . . ?
C20 C19 C24 C23 -1.9(8) . . . . ?
O7 C19 C24 C25 1.3(8) . . . . ?
C20 C19 C24 C25 179.8(5) . . . . ?
C22 C23 C24 C19 1.5(9) . . . . ?
C22 C23 C24 C25 179.9(6) . . . . ?
C19 C24 C25 O8 4.6(8) . . . . ?
C23 C24 C25 O8 -173.8(5) . . . . ?
C19 C24 C25 O9 -175.6(5) . . . . ?
C23 C24 C25 O9 6.0(7) . . . . ?
O9 C25 O8 Mg1 163.6(4) . . . . ?
C24 C25 O8 Mg1 -16.6(8) . . . . ?
O9 C25 O8 K1 -51.4(7) . . . 1_455 ?
C24 C25 O8 K1 128.5(5) . . . 1_455 ?
O8 C25 O9 C26 0.2(7) . . . . ?
C24 C25 O9 C26 -179.7(4) . . . . ?
C25 O9 C26 C27 -178.8(5) . . . . ?
Mg2 O10 C28 C33 -14.2(8) . . . . ?
K2 O10 C28 C33 -121.0(5) . . . . ?
Mg2 O10 C28 C29 164.8(4) . . . . ?
K2 O10 C28 C29 57.9(6) . . . . ?
Mg2 O10 C28 K2 106.9(5) . . . . ?
O10 C28 C29 C30 179.9(6) . . . . ?
C33 C28 C29 C30 -1.0(9) . . . . ?
C28 C29 C30 C31 -0.7(11) . . . . ?
C29 C30 C31 C32 0.9(12) . . . . ?
C30 C31 C32 C33 0.7(12) . . . . ?
C31 C32 C33 C28 -2.6(10) . . . . ?
C31 C32 C33 C34 -179.4(7) . . . . ?
O10 C28 C33 C32 -178.4(6) . . . . ?
C29 C28 C33 C32 2.6(8) . . . . ?
O10 C28 C33 C34 -1.5(8) . . . . ?
C29 C28 C33 C34 179.5(5) . . . . ?
C32 C33 C34 O11 175.1(6) . . . . ?
C28 C33 C34 O11 -1.8(9) . . . . ?
C32 C33 C34 O12 -5.5(8) . . . . ?
C28 C33 C34 O12 177.7(5) . . . . ?
O12 C34 O11 Mg2 -160.3(4) . . . . ?
C33 C34 O11 Mg2 19.2(8) . . . . ?
O12 C34 O11 K2 48.3(8) . . . 1_455 ?
C33 C34 O11 K2 -132.2(5) . . . 1_455 ?
O11 C34 O12 C35 2.7(8) . . . . ?
C33 C34 O12 C35 -176.8(5) . . . . ?
C34 O12 C35 C36 176.3(5) . . . . ?
Mg2 O13 C37 C42 3.6(8) . . . . ?
K2 O13 C37 C42 -127.6(5) . . . . ?
Mg2 O13 C37 C38 -176.3(4) . . . . ?
K2 O13 C37 C38 52.4(7) . . . . ?
O13 C37 C38 C39 179.0(6) . . . . ?
C42 C37 C38 C39 -1.0(9) . . . . ?
C37 C38 C39 C40 1.5(11) . . . . ?
C38 C39 C40 C41 -1.3(12) . . . . ?
C39 C40 C41 C42 0.6(11) . . . . ?
C40 C41 C42 C37 -0.2(9) . . . . ?
C40 C41 C42 C43 179.5(6) . . . . ?
O13 C37 C42 C41 -179.6(5) . . . . ?
C38 C37 C42 C41 0.3(8) . . . . ?
O13 C37 C42 C43 0.7(8) . . . . ?
C38 C37 C42 C43 -179.4(5) . . . . ?
C41 C42 C43 O14 172.9(5) . . . . ?
C37 C42 C43 O14 -7.4(8) . . . . ?
C41 C42 C43 O15 -6.6(7) . . . . ?
C37 C42 C43 O15 173.1(4) . . . . ?
O15 C43 O14 Mg2 -171.4(3) . . . . ?
C42 C43 O14 Mg2 9.2(8) . . . . ?
O15 C43 O14 K2 57.2(6) . . . 1_455 ?
C42 C43 O14 K2 -122.3(5) . . . 1_455 ?
O14 C43 O15 C44 -0.1(7) . . . . ?
C42 C43 O15 C44 179.4(4) . . . . ?
C43 O15 C44 C45 178.0(5) . . . . ?
Mg2 O16 C46 C51 -4.7(8) . . . . ?
K2 O16 C46 C51 -122.0(5) . . . . ?
Mg2 O16 C46 C47 174.9(4) . . . . ?
K2 O16 C46 C47 57.6(6) . . . . ?
Mg2 O16 C46 K2 117.3(5) . . . . ?
O16 C46 C47 C48 178.7(7) . . . . ?
C51 C46 C47 C48 -1.7(9) . . . . ?
K2 C46 C47 C48 -148.9(7) . . . . ?
C46 C47 C48 C49 -1.3(13) . . . . ?
C47 C48 C49 C50 3.3(15) . . . . ?
C48 C49 C50 C51 -2.3(13) . . . . ?
C49 C50 C51 C46 -0.7(11) . . . . ?
C49 C50 C51 C52 -176.6(7) . . . . ?
O16 C46 C51 C50 -177.8(6) . . . . ?
C47 C46 C51 C50 2.7(8) . . . . ?
O16 C46 C51 C52 -1.9(8) . . . . ?
C47 C46 C51 C52 178.5(5) . . . . ?
C50 C51 C52 O17 172.5(6) . . . . ?
C46 C51 C52 O17 -3.3(9) . . . . ?
C50 C51 C52 O18 -7.2(8) . . . . ?
C46 C51 C52 O18 176.9(5) . . . . ?
O18 C52 O17 Mg2 -166.2(3) . . . . ?
C51 C52 O17 Mg2 14.0(8) . . . . ?
O18 C52 O17 K2 50.0(7) . . . 1_455 ?
C51 C52 O17 K2 -129.8(5) . . . 1_455 ?
O17 C52 O18 C53 1.8(7) . . . . ?
C51 C52 O18 C53 -178.4(5) . . . . ?
C52 O18 C53 C54 -179.4(5) . . . . ?

_refine_diff_density_max         0.507
_refine_diff_density_min         -0.567
_refine_diff_density_rms         0.104

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_8
_audit_block_doi                 10.5517/ccdc.csd.cc298szc
_database_code_depnum_ccdc_archive 'CCDC 2123623'
loop_
_audit_author_name
_audit_author_address
'Rafal Petrus'
;Faculty of Chemistry, Wroclaw University of Science and Technology
Poland
;
_audit_update_record             
;
2021-11-22 deposited with the CCDC.	2022-06-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H56 Mg4 O20'
_chemical_formula_sum            'C40 H56 Mg4 O20'
_chemical_formula_weight         954.08

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'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   15.850(3)
_cell_length_b                   15.850(3)
_cell_length_c                   18.016(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4526.0(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_theta_min      3.61
_cell_measurement_theta_max      29.29
_cell_measurement_reflns_used    2669
_exptl_crystal_description       plate
_exptl_crystal_colour            colourless

_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_F_000             2016
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.460
_exptl_crystal_size_mid          0.330
_exptl_crystal_size_min          0.290
_exptl_absorpt_coefficient_mu    0.160
_shelx_estimated_absorpt_T_min   0.930
_shelx_estimated_absorpt_T_max   0.955
_exptl_absorpt_correction_T_min  0.954
_exptl_absorpt_correction_T_max  0.965
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
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_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  SuperNova
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5798
_diffrn_reflns_av_unetI/netI     0.0722
_diffrn_reflns_av_R_equivalents  0.0784
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.570
_diffrn_reflns_theta_max         26.991
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2436
_reflns_number_gt                1946
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlis PRO (Agilent, 2011)'
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2011)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2011)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'DIAMOND  (Brandenburg, 2007)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1222P)²+2.9372P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2436
_refine_ls_number_parameters     148
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0916
_refine_ls_R_factor_gt           0.0775
_refine_ls_wR_factor_ref         0.2126
_refine_ls_wR_factor_gt          0.1980
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_restrained_S_all      1.090
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Mg1 Mg 1.09265(5) 0.28660(5) 0.56679(4) 0.0203(3) Uani 1 1 d . . . . .
O1 O 1.20836(12) 0.23243(12) 0.56614(9) 0.0229(4) Uani 1 1 d . . . . .
C1 C 1.25421(16) 0.20358(16) 0.51118(14) 0.0219(6) Uani 1 1 d . . . . .
C2 C 1.32503(17) 0.15193(17) 0.52734(15) 0.0255(6) Uani 1 1 d . . . . .
H2 H 1.3380 0.1397 0.5777 0.031 Uiso 1 1 calc R U . . .
C3 C 1.37506(17) 0.11928(18) 0.47263(15) 0.0284(6) Uani 1 1 d . . . . .
H3 H 1.4221 0.0852 0.4858 0.034 Uiso 1 1 calc R U . . .
C4 C 1.35835(18) 0.13510(18) 0.39767(15) 0.0290(6) Uani 1 1 d . . . . .
H4 H 1.3930 0.1116 0.3599 0.035 Uiso 1 1 calc R U . . .
C5 C 1.29072(17) 0.18541(17) 0.37981(14) 0.0249(6) Uani 1 1 d . . . . .
H5 H 1.2792 0.1971 0.3291 0.030 Uiso 1 1 calc R U . . .
C6 C 1.23772(16) 0.22019(16) 0.43520(14) 0.0223(6) Uani 1 1 d . . . . .
C7 C 1.16534(16) 0.27128(16) 0.41287(13) 0.0205(6) Uani 1 1 d . . . . .
O2 O 1.10874(11) 0.29584(12) 0.45396(10) 0.0239(5) Uani 1 1 d . . . . .
O3 O 1.16321(12) 0.28993(13) 0.34063(9) 0.0287(5) Uani 1 1 d . . . . .
C8 C 1.0897(2) 0.3371(2) 0.31615(16) 0.0342(7) Uani 1 1 d . . . . .
H8A H 1.0386 0.3045 0.3266 0.051 Uiso 1 1 calc R U . . .
H8B H 1.0938 0.3477 0.2627 0.051 Uiso 1 1 calc R U . . .
H8C H 1.0872 0.3911 0.3427 0.051 Uiso 1 1 calc R U . . .
O4 O 0.97064(11) 0.32931(11) 0.56934(9) 0.0199(4) Uani 1 1 d . . . . .
C9 C 0.94384(18) 0.39657(17) 0.52245(14) 0.0250(6) Uani 1 1 d . . . . .
H9A H 0.9598 0.4506 0.5448 0.037 Uiso 1 1 calc R U . . .
H9B H 0.8824 0.3943 0.5165 0.037 Uiso 1 1 calc R U . . .
H9C H 0.9709 0.3910 0.4738 0.037 Uiso 1 1 calc R U . . .
O5 O 1.12883(12) 0.41405(12) 0.57649(10) 0.0268(5) Uani 1 1 d . . . . .
H5A H 1.0993 0.4383 0.6088 0.040 Uiso 1 1 calc R U . . .
C10 C 1.20808(19) 0.45421(19) 0.57160(17) 0.0344(7) Uani 1 1 d . . . . .
H10A H 1.2397 0.4446 0.6176 0.052 Uiso 1 1 calc R U . . .
H10B H 1.1999 0.5149 0.5643 0.052 Uiso 1 1 calc R U . . .
H10C H 1.2397 0.4310 0.5295 0.052 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Mg1 O1 2.025(2) . ?
Mg1 O4 2.049(2) . ?
Mg1 O2 2.0539(19) . ?
Mg1 O4 2.0654(18) 15_666 ?
Mg1 O4 2.0937(19) 6_654 ?
Mg1 O5 2.107(2) . ?
O1 C1 1.311(3) . ?
C1 C6 1.418(4) . ?
C1 C2 1.419(4) . ?
C2 C3 1.367(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.399(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.374(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.416(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.461(4) . ?
C7 O2 1.227(3) . ?
C7 O3 1.335(3) . ?
O3 C8 1.453(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
O4 C9 1.425(3) . ?
O4 Mg1 2.0654(18) 12_757 ?
O4 Mg1 2.0937(19) 6_654 ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
O5 C10 1.411(3) . ?
O5 H5A 0.8400 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?

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
O1 Mg1 O4 174.13(8) . . ?
O1 Mg1 O2 84.96(7) . . ?
O4 Mg1 O2 96.65(7) . . ?
O1 Mg1 O4 94.29(7) . 15_666 ?
O4 Mg1 O4 84.23(8) . 15_666 ?
O2 Mg1 O4 178.45(9) . 15_666 ?
O1 Mg1 O4 93.56(8) . 6_654 ?
O4 Mg1 O4 80.63(8) . 6_654 ?
O2 Mg1 O4 98.27(8) . 6_654 ?
O4 Mg1 O4 83.13(8) 15_666 6_654 ?
O1 Mg1 O5 99.23(8) . . ?
O4 Mg1 O5 86.46(8) . . ?
O2 Mg1 O5 88.85(8) . . ?
O4 Mg1 O5 89.93(8) 15_666 . ?
O4 Mg1 O5 165.88(8) 6_654 . ?
C1 O1 Mg1 130.88(16) . . ?
O1 C1 C6 124.2(2) . . ?
O1 C1 C2 119.0(2) . . ?
C6 C1 C2 116.8(2) . . ?
C3 C2 C1 122.0(2) . . ?
C3 C2 H2 119.0 . . ?
C1 C2 H2 119.0 . . ?
C2 C3 C4 121.2(3) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C5 C4 C3 118.5(3) . . ?
C5 C4 H4 120.7 . . ?
C3 C4 H4 120.7 . . ?
C4 C5 C6 121.6(2) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C5 C6 C1 119.9(2) . . ?
C5 C6 C7 119.2(2) . . ?
C1 C6 C7 120.9(2) . . ?
O2 C7 O3 120.0(2) . . ?
O2 C7 C6 125.8(2) . . ?
O3 C7 C6 114.3(2) . . ?
C7 O2 Mg1 131.72(17) . . ?
C7 O3 C8 115.5(2) . . ?
O3 C8 H8A 109.5 . . ?
O3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
O3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C9 O4 Mg1 121.00(15) . . ?
C9 O4 Mg1 119.72(15) . 12_757 ?
Mg1 O4 Mg1 96.23(7) . 12_757 ?
C9 O4 Mg1 120.04(15) . 6_654 ?
Mg1 O4 Mg1 99.31(8) . 6_654 ?
Mg1 O4 Mg1 94.88(7) 12_757 6_654 ?
O4 C9 H9A 109.5 . . ?
O4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
O4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C10 O5 Mg1 132.04(18) . . ?
C10 O5 H5A 109.5 . . ?
Mg1 O5 H5A 110.2 . . ?
O5 C10 H10A 109.5 . . ?
O5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
O5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?

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
Mg1 O1 C1 C6 13.5(4) . . . . ?
Mg1 O1 C1 C2 -166.21(18) . . . . ?
O1 C1 C2 C3 179.5(3) . . . . ?
C6 C1 C2 C3 -0.2(4) . . . . ?
C1 C2 C3 C4 -0.3(4) . . . . ?
C2 C3 C4 C5 0.8(4) . . . . ?
C3 C4 C5 C6 -0.8(4) . . . . ?
C4 C5 C6 C1 0.3(4) . . . . ?
C4 C5 C6 C7 -178.3(2) . . . . ?
O1 C1 C6 C5 -179.5(2) . . . . ?
C2 C1 C6 C5 0.2(4) . . . . ?
O1 C1 C6 C7 -0.9(4) . . . . ?
C2 C1 C6 C7 178.8(2) . . . . ?
C5 C6 C7 O2 170.0(3) . . . . ?
C1 C6 C7 O2 -8.5(4) . . . . ?
C5 C6 C7 O3 -8.9(3) . . . . ?
C1 C6 C7 O3 172.5(2) . . . . ?
O3 C7 O2 Mg1 -175.97(17) . . . . ?
C6 C7 O2 Mg1 5.1(4) . . . . ?
O2 C7 O3 C8 -2.0(4) . . . . ?
C6 C7 O3 C8 177.1(2) . . . . ?

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
O5 H5A O1 0.84 1.90 2.710(3) 161.8 12_757

_refine_diff_density_max         0.766
_refine_diff_density_min         -0.669
_refine_diff_density_rms         0.131


#===========================================================================END

# start Validation Reply Form
_vrf_PLAT026_6                   
;
PROBLEM: PLAT026_ALERT_3_B Ratio Observed / Unique Reflections
(too) Low ...35% Check 
RESPONSE: The consequence of the high unit cell dimensions and low data quality.  
;
# end Validation Reply Form

#=====================  End of CIF submission =================================
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_7
_audit_block_doi                 10.5517/ccdc.csd.cc298syb
_database_code_depnum_ccdc_archive 'CCDC 2123622'
loop_
_audit_author_name
_audit_author_address
'Rafal Petrus'
;Faculty of Chemistry, Wroclaw University of Science and Technology
Poland
;
_audit_update_record             
;
2021-11-22 deposited with the CCDC.	2022-06-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C78 H82 Mg4 Na2 O28, 2(C4 H8 O)'
_chemical_formula_sum            'C86 H98 Mg4 Na2 O30'
_chemical_formula_weight         1754.86

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   17.285(3)
_cell_length_b                   13.750(3)
_cell_length_c                   18.986(4)
_cell_angle_alpha                90
_cell_angle_beta                 106.54(2)
_cell_angle_gamma                90
_cell_volume                     4325.7(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    12216
_cell_measurement_theta_min      2.8095
_cell_measurement_theta_max      36.8299

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_F_000             1848
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.290
_exptl_crystal_size_min          0.210
_exptl_absorpt_coefficient_mu    0.135
_shelx_estimated_absorpt_T_min   0.954
_shelx_estimated_absorpt_T_max   0.972
_exptl_absorpt_correction_T_min  0.957
_exptl_absorpt_correction_T_max  0.974
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
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_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'KUMA KM-4 CCD diffractometer'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            41380
_diffrn_reflns_av_unetI/netI     0.0776
_diffrn_reflns_av_R_equivalents  0.0801
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.815
_diffrn_reflns_theta_max         27.999
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10372
_reflns_number_gt                6235
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlis PRO (Agilent, 2011)'
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2011)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2011)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'DIAMOND  (Brandenburg, 2007)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0714P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10372
_refine_ls_number_parameters     584
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0855
_refine_ls_R_factor_gt           0.0480
_refine_ls_wR_factor_ref         0.1215
_refine_ls_wR_factor_gt          0.1118
_refine_ls_goodness_of_fit_ref   0.868
_refine_ls_restrained_S_all      0.868
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.000

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
Mg1 Mg 0.44716(4) 0.43029(5) 0.53521(3) 0.01582(15) Uani 1 1 d . . . . .
Mg2 Mg 0.51945(4) 0.40080(5) 0.70136(3) 0.01764(15) Uani 1 1 d . . . . .
Na1 Na 0.33327(4) 0.37546(6) 0.63109(4) 0.02187(18) Uani 1 1 d . . . . .
O1 O 0.32741(7) 0.42377(10) 0.51162(7) 0.0200(3) Uani 1 1 d . . . . .
C1 C 0.27325(11) 0.45570(14) 0.45283(10) 0.0185(4) Uani 1 1 d . . . . .
C2 C 0.19046(12) 0.44060(15) 0.44667(11) 0.0245(5) Uani 1 1 d . . . . .
H2 H 0.1760 0.4125 0.4869 0.029 Uiso 1 1 calc R U . . .
C3 C 0.13008(12) 0.46542(17) 0.38409(13) 0.0325(5) Uani 1 1 d . . . . .
H3 H 0.0753 0.4538 0.3820 0.039 Uiso 1 1 calc R U . . .
C4 C 0.14862(13) 0.50723(19) 0.32419(12) 0.0357(6) Uani 1 1 d . . . . .
H4 H 0.1072 0.5227 0.2807 0.043 Uiso 1 1 calc R U . . .
C5 C 0.22837(12) 0.52574(16) 0.32927(11) 0.0273(5) Uani 1 1 d . . . . .
H5 H 0.2412 0.5549 0.2887 0.033 Uiso 1 1 calc R U . . .
C6 C 0.29152(11) 0.50298(14) 0.39251(10) 0.0193(4) Uani 1 1 d . . . . .
C7 C 0.37406(11) 0.53165(13) 0.39157(10) 0.0158(4) Uani 1 1 d . . . . .
O2 O 0.43325(7) 0.52860(9) 0.45165(7) 0.0164(3) Uani 1 1 d . . . . .
O3 O 0.38386(8) 0.56193(10) 0.33233(7) 0.0201(3) Uani 1 1 d . . . . .
O4 O 0.46976(8) 0.31708(9) 0.60862(7) 0.0184(3) Uani 1 1 d . . . . .
C8 C 0.46222(11) 0.22172(14) 0.59865(11) 0.0186(4) Uani 1 1 d . . . . .
C9 C 0.47076(12) 0.15933(15) 0.66003(11) 0.0227(4) Uani 1 1 d . . . . .
H9 H 0.4841 0.1864 0.7080 0.027 Uiso 1 1 calc R U . . .
C10 C 0.46004(12) 0.06062(15) 0.65135(12) 0.0268(5) Uani 1 1 d . . . . .
H10 H 0.4657 0.0210 0.6935 0.032 Uiso 1 1 calc R U . . .
C11 C 0.44113(13) 0.01706(16) 0.58221(13) 0.0305(5) Uani 1 1 d . . . . .
H11 H 0.4332 -0.0512 0.5769 0.037 Uiso 1 1 calc R U . . .
C12 C 0.43416(12) 0.07524(15) 0.52184(12) 0.0253(5) Uani 1 1 d . . . . .
H12 H 0.4217 0.0463 0.4745 0.030 Uiso 1 1 calc R U . . .
C13 C 0.44498(11) 0.17685(14) 0.52839(11) 0.0200(4) Uani 1 1 d . . . . .
C14 C 0.43833(11) 0.23469(14) 0.46196(10) 0.0190(4) Uani 1 1 d . . . . .
O5 O 0.44952(8) 0.32235(10) 0.45896(7) 0.0205(3) Uani 1 1 d . . . . .
O6 O 0.41760(8) 0.18111(10) 0.39974(7) 0.0251(3) Uani 1 1 d . . . . .
C15 C 0.41034(14) 0.23357(17) 0.33195(11) 0.0300(5) Uani 1 1 d . . . . .
H15A H 0.3849 0.1916 0.2900 0.045 Uiso 1 1 calc R U . . .
H15B H 0.4641 0.2529 0.3295 0.045 Uiso 1 1 calc R U . . .
H15C H 0.3771 0.2917 0.3305 0.045 Uiso 1 1 calc R U . . .
O7 O 0.44760(8) 0.50029(9) 0.63376(7) 0.0181(3) Uani 1 1 d . . . . .
C16 C 0.42350(11) 0.58740(14) 0.64755(10) 0.0174(4) Uani 1 1 d . . . . .
C17 C 0.37865(11) 0.64675(14) 0.58885(11) 0.0198(4) Uani 1 1 d . . . . .
H17 H 0.3673 0.6234 0.5399 0.024 Uiso 1 1 calc R U . . .
C18 C 0.35112(12) 0.73743(15) 0.60116(12) 0.0249(5) Uani 1 1 d . . . . .
H18 H 0.3217 0.7756 0.5606 0.030 Uiso 1 1 calc R U . . .
C19 C 0.36589(13) 0.77411(16) 0.67259(12) 0.0279(5) Uani 1 1 d . . . . .
H19 H 0.3466 0.8366 0.6808 0.034 Uiso 1 1 calc R U . . .
C20 C 0.40895(12) 0.71799(15) 0.73088(12) 0.0252(5) Uani 1 1 d . . . . .
H20 H 0.4184 0.7420 0.7795 0.030 Uiso 1 1 calc R U . . .
C21 C 0.43917(11) 0.62616(14) 0.71990(10) 0.0194(4) Uani 1 1 d . . . . .
C22 C 0.49143(12) 0.57351(15) 0.78379(11) 0.0210(4) Uani 1 1 d . . . . .
O8 O 0.53976(8) 0.50949(10) 0.78131(7) 0.0220(3) Uani 1 1 d . . . . .
O9 O 0.48354(9) 0.60466(11) 0.84822(7) 0.0266(3) Uani 1 1 d . . . . .
C23 C 0.53278(14) 0.55365(16) 0.91296(11) 0.0288(5) Uani 1 1 d . . . . .
H23A H 0.5154 0.5721 0.9560 0.043 Uiso 1 1 calc R U . . .
H23B H 0.5896 0.5713 0.9212 0.043 Uiso 1 1 calc R U . . .
H23C H 0.5264 0.4833 0.9052 0.043 Uiso 1 1 calc R U . . .
O10 O 0.42956(8) 0.35613(10) 0.74432(7) 0.0208(3) Uani 1 1 d . . . . .
C24 C 0.43712(11) 0.32643(14) 0.81101(10) 0.0181(4) Uani 1 1 d . . . . .
C25 C 0.36864(12) 0.32621(15) 0.83861(11) 0.0220(4) Uani 1 1 d . . . . .
H25 H 0.3180 0.3466 0.8073 0.026 Uiso 1 1 calc R U . . .
C26 C 0.37339(13) 0.29757(15) 0.90904(11) 0.0249(5) Uani 1 1 d . . . . .
H26 H 0.3264 0.2995 0.9255 0.030 Uiso 1 1 calc R U . . .
C27 C 0.44663(13) 0.26550(15) 0.95702(11) 0.0258(5) Uani 1 1 d . . . . .
H27 H 0.4495 0.2448 1.0055 0.031 Uiso 1 1 calc R U . . .
C28 C 0.51391(12) 0.26470(15) 0.93236(11) 0.0226(4) Uani 1 1 d . . . . .
H28 H 0.5637 0.2432 0.9646 0.027 Uiso 1 1 calc R U . . .
C29 C 0.51163(12) 0.29469(14) 0.86079(10) 0.0192(4) Uani 1 1 d . . . . .
C30 C 0.58556(11) 0.29465(14) 0.83876(10) 0.0183(4) Uani 1 1 d . . . . .
O11 O 0.59193(8) 0.31090(10) 0.77678(7) 0.0216(3) Uani 1 1 d . . . . .
O12 O 0.65202(8) 0.27449(11) 0.89317(7) 0.0275(3) Uani 1 1 d . . . . .
C31 C 0.72639(12) 0.26802(19) 0.87270(12) 0.0327(5) Uani 1 1 d . . . . .
H31A H 0.7708 0.2509 0.9160 0.049 Uiso 1 1 calc R U . . .
H31B H 0.7377 0.3309 0.8534 0.049 Uiso 1 1 calc R U . . .
H31C H 0.7210 0.2179 0.8349 0.049 Uiso 1 1 calc R U . . .
O13 O 0.27297(9) 0.22305(11) 0.63195(8) 0.0305(4) Uani 1 1 d . . . . .
C32 C 0.27606(13) 0.15849(15) 0.69275(11) 0.0277(5) Uani 1 1 d . . . . .
H32A H 0.2464 0.1869 0.7254 0.033 Uiso 1 1 calc R U . . .
H32B H 0.3327 0.1470 0.7218 0.033 Uiso 1 1 calc R U . . .
C33 C 0.23682(16) 0.06393(18) 0.65927(14) 0.0426(6) Uani 1 1 d . . . . .
H33A H 0.2780 0.0147 0.6573 0.051 Uiso 1 1 calc R U . . .
H33B H 0.2016 0.0372 0.6876 0.051 Uiso 1 1 calc R U . . .
C34 C 0.18781(16) 0.0940(2) 0.58259(14) 0.0482(7) Uani 1 1 d . . . . .
H34A H 0.1801 0.0388 0.5477 0.058 Uiso 1 1 calc R U . . .
H34B H 0.1344 0.1201 0.5826 0.058 Uiso 1 1 calc R U . . .
C35 C 0.23972(14) 0.17115(19) 0.56437(12) 0.0380(6) Uani 1 1 d . . . . .
H35A H 0.2832 0.1419 0.5467 0.046 Uiso 1 1 calc R U . . .
H35B H 0.2073 0.2151 0.5259 0.046 Uiso 1 1 calc R U . . .
O14 O 0.21903(9) 0.45259(12) 0.64383(9) 0.0365(4) Uani 1 1 d . . . . .
C36 C 0.18610(14) 0.54613(16) 0.61904(14) 0.0332(5) Uani 1 1 d . . . . .
H36A H 0.1866 0.5577 0.5677 0.040 Uiso 1 1 calc R U . A 1
H36B H 0.2174 0.5982 0.6506 0.040 Uiso 1 1 calc R U . A 1
C37A C 0.0977(5) 0.5432(6) 0.6246(4) 0.0385(19) Uani 0.5 1 d . . P B 1
H37A H 0.0858 0.6020 0.6498 0.046 Uiso 0.5 1 calc R U P B 1
H37B H 0.0586 0.5396 0.5751 0.046 Uiso 0.5 1 calc R U P B 1
C38A C 0.0932(3) 0.4542(3) 0.6679(3) 0.0286(10) Uani 0.5 1 d . . P B 1
H38A H 0.0375 0.4282 0.6546 0.034 Uiso 0.5 1 calc R U P B 1
H38B H 0.1109 0.4681 0.7212 0.034 Uiso 0.5 1 calc R U P B 1
C39A C 0.1513(6) 0.3817(6) 0.6465(6) 0.0336(19) Uani 0.5 1 d . . P B 1
H39A H 0.1703 0.3306 0.6842 0.040 Uiso 0.5 1 calc R U P B 1
H39B H 0.1264 0.3511 0.5981 0.040 Uiso 0.5 1 calc R U P B 1
C37B C 0.0958(6) 0.5274(7) 0.5893(5) 0.053(2) Uani 0.5 1 d . . P B 2
H37C H 0.0647 0.5754 0.6091 0.064 Uiso 0.5 1 calc R U P B 2
H37D H 0.0783 0.5310 0.5349 0.064 Uiso 0.5 1 calc R U P B 2
C38B C 0.0846(3) 0.4267(4) 0.6150(4) 0.0509(15) Uani 0.5 1 d . . P B 2
H38C H 0.0384 0.4235 0.6361 0.061 Uiso 0.5 1 calc R U P B 2
H38D H 0.0766 0.3786 0.5748 0.061 Uiso 0.5 1 calc R U P B 2
C39B C 0.1614(7) 0.4117(7) 0.6712(6) 0.045(2) Uani 0.5 1 d . . P B 2
H39C H 0.1608 0.4436 0.7178 0.053 Uiso 0.5 1 calc R U P B 2
H39D H 0.1720 0.3414 0.6806 0.053 Uiso 0.5 1 calc R U P B 2
O15 O 0.72431(11) 0.64719(14) 0.93953(10) 0.0478(5) Uani 1 1 d . . . . .
C40 C 0.75533(17) 0.5674(2) 0.90695(18) 0.0546(8) Uani 1 1 d . . . . .
H40A H 0.7111 0.5347 0.8696 0.065 Uiso 1 1 calc R U . . .
H40B H 0.7817 0.5192 0.9449 0.065 Uiso 1 1 calc R U . . .
C41 C 0.8161(2) 0.6104(2) 0.8715(2) 0.0671(9) Uani 1 1 d . . . . .
H41A H 0.8022 0.5930 0.8188 0.081 Uiso 0.5 1 calc R U P C 1
H41B H 0.8712 0.5865 0.8962 0.081 Uiso 0.5 1 calc R U P C 1
H41C H 0.8716 0.6068 0.9050 0.081 Uiso 0.5 1 calc R U P D 2
H41D H 0.8144 0.5764 0.8251 0.081 Uiso 0.5 1 calc R U P D 2
C42A C 0.811(2) 0.721(3) 0.8812(18) 0.080(5) Uani 0.5 1 d . . P E 1
H42A H 0.8122 0.7567 0.8362 0.096 Uiso 0.5 1 calc R U P E 1
H42B H 0.8547 0.7452 0.9233 0.096 Uiso 0.5 1 calc R U P E 1
C42B C 0.790(2) 0.710(3) 0.8578(17) 0.080(5) Uani 0.5 1 d . . P E 2
H42C H 0.7671 0.7214 0.8044 0.096 Uiso 0.5 1 calc R U P E 2
H42D H 0.8360 0.7549 0.8765 0.096 Uiso 0.5 1 calc R U P E 2
C43 C 0.72704(19) 0.7302(2) 0.89585(17) 0.0548(8) Uani 1 1 d . . . . .
H43A H 0.7233 0.7910 0.9226 0.066 Uiso 1 1 calc R U . E 1
H43B H 0.6828 0.7289 0.8493 0.066 Uiso 1 1 calc R U . E 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Mg1 O1 1.9913(14) . ?
Mg1 O2 2.0457(14) . ?
Mg1 O4 2.0515(14) . ?
Mg1 O5 2.0818(15) . ?
Mg1 O2 2.0883(14) 3_666 ?
Mg1 O7 2.1021(14) . ?
Mg2 O3 2.0184(15) 3_666 ?
Mg2 O11 2.0312(15) . ?
Mg2 O7 2.0382(14) . ?
Mg2 O10 2.0440(15) . ?
Mg2 O4 2.0742(14) . ?
Mg2 O8 2.0874(15) . ?
Mg2 Na1 3.1327(12) . ?
Na1 O14 2.3139(17) . ?
Na1 O10 2.3293(16) . ?
Na1 O1 2.3379(16) . ?
Na1 O13 2.3427(17) . ?
Na1 O7 2.6071(15) . ?
Na1 O4 2.6393(16) . ?
O1 C1 1.311(2) . ?
C1 C2 1.417(3) . ?
C1 C6 1.428(3) . ?
C2 C3 1.382(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.391(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.378(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.409(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.485(3) . ?
C7 O3 1.255(2) . ?
C7 O2 1.298(2) . ?
O2 Mg1 2.0883(14) 3_666 ?
O3 Mg2 2.0185(15) 3_666 ?
O4 C8 1.326(2) . ?
C8 C9 1.420(3) . ?
C8 C13 1.422(3) . ?
C9 C10 1.373(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.394(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.375(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.410(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.468(3) . ?
C14 O5 1.225(2) . ?
C14 O6 1.351(2) . ?
O6 C15 1.449(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
O7 C16 1.319(2) . ?
C16 C17 1.420(3) . ?
C16 C21 1.426(3) . ?
C17 C18 1.378(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.401(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.380(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.404(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.479(3) . ?
C22 O8 1.224(2) . ?
C22 O9 1.339(2) . ?
O9 C23 1.460(2) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
O10 C24 1.301(2) . ?
C24 C25 1.424(3) . ?
C24 C29 1.432(3) . ?
C25 C26 1.374(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.404(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.372(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.410(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.453(3) . ?
C30 O11 1.233(2) . ?
C30 O12 1.337(2) . ?
O12 C31 1.448(3) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
O13 C35 1.437(3) . ?
O13 C32 1.445(2) . ?
C32 C33 1.520(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.518(4) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.492(4) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
O14 C39B 1.369(11) . ?
O14 C36 1.431(3) . ?
O14 C39A 1.536(9) . ?
C36 C37B 1.522(10) . ?
C36 C37A 1.562(9) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37A C38A 1.489(10) . ?
C37A H37A 0.9900 . ?
C37A H37B 0.9900 . ?
C38A C39A 1.549(9) . ?
C38A H38A 0.9900 . ?
C38A H38B 0.9900 . ?
C39A H39A 0.9900 . ?
C39A H39B 0.9900 . ?
C37B C38B 1.500(11) . ?
C37B H37C 0.9900 . ?
C37B H37D 0.9900 . ?
C38B C39B 1.462(12) . ?
C38B H38C 0.9900 . ?
C38B H38D 0.9900 . ?
C39B H39C 0.9900 . ?
C39B H39D 0.9900 . ?
O15 C43 1.420(3) . ?
O15 C40 1.436(3) . ?
C40 C41 1.520(4) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42B 1.45(4) . ?
C41 C42A 1.54(4) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 H41C 0.9900 . ?
C41 H41D 0.9900 . ?
C42A C43 1.56(4) . ?
C42A H42A 0.9900 . ?
C42A H42B 0.9900 . ?
C42B C43 1.49(5) . ?
C42B H42C 0.9900 . ?
C42B H42D 0.9900 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?

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
O1 Mg1 O2 88.29(6) . . ?
O1 Mg1 O4 95.93(6) . . ?
O2 Mg1 O4 170.38(6) . . ?
O1 Mg1 O5 92.08(6) . . ?
O2 Mg1 O5 87.31(6) . . ?
O4 Mg1 O5 83.91(6) . . ?
O1 Mg1 O2 165.75(6) . 3_666 ?
O2 Mg1 O2 78.91(6) . 3_666 ?
O4 Mg1 O2 97.68(6) . 3_666 ?
O5 Mg1 O2 93.51(6) . 3_666 ?
O1 Mg1 O7 87.76(6) . . ?
O2 Mg1 O7 110.95(6) . . ?
O4 Mg1 O7 77.94(6) . . ?
O5 Mg1 O7 161.73(6) . . ?
O2 Mg1 O7 90.98(6) 3_666 . ?
O3 Mg2 O11 88.72(6) 3_666 . ?
O3 Mg2 O7 92.35(6) 3_666 . ?
O11 Mg2 O7 174.47(6) . . ?
O3 Mg2 O10 174.17(6) 3_666 . ?
O11 Mg2 O10 85.54(6) . . ?
O7 Mg2 O10 93.26(6) . . ?
O3 Mg2 O4 92.98(6) 3_666 . ?
O11 Mg2 O4 106.49(6) . . ?
O7 Mg2 O4 78.88(6) . . ?
O10 Mg2 O4 89.65(6) . . ?
O3 Mg2 O8 93.76(6) 3_666 . ?
O11 Mg2 O8 88.90(6) . . ?
O7 Mg2 O8 85.61(6) . . ?
O10 Mg2 O8 85.10(6) . . ?
O4 Mg2 O8 163.32(6) . . ?
O14 Na1 O10 111.26(6) . . ?
O14 Na1 O1 99.71(6) . . ?
O10 Na1 O1 138.60(6) . . ?
O14 Na1 O13 90.84(6) . . ?
O10 Na1 O13 95.38(6) . . ?
O1 Na1 O13 111.38(6) . . ?
O14 Na1 O7 111.16(6) . . ?
O10 Na1 O7 73.66(5) . . ?
O1 Na1 O7 69.82(5) . . ?
O13 Na1 O7 157.68(6) . . ?
O14 Na1 O4 170.07(6) . . ?
O10 Na1 O4 71.20(5) . . ?
O1 Na1 O4 73.94(5) . . ?
O13 Na1 O4 98.57(6) . . ?
O7 Na1 O4 59.73(4) . . ?
C1 O1 Mg1 128.37(13) . . ?
C1 O1 Na1 138.08(12) . . ?
Mg1 O1 Na1 92.26(6) . . ?
O1 C1 C2 118.72(18) . . ?
O1 C1 C6 124.58(17) . . ?
C2 C1 C6 116.68(17) . . ?
C3 C2 C1 122.2(2) . . ?
C3 C2 H2 118.9 . . ?
C1 C2 H2 118.9 . . ?
C2 C3 C4 120.8(2) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C5 C4 C3 118.55(19) . . ?
C5 C4 H4 120.7 . . ?
C3 C4 H4 120.7 . . ?
C4 C5 C6 122.4(2) . . ?
C4 C5 H5 118.8 . . ?
C6 C5 H5 118.8 . . ?
C5 C6 C1 119.34(18) . . ?
C5 C6 C7 116.40(18) . . ?
C1 C6 C7 124.26(16) . . ?
O3 C7 O2 121.63(17) . . ?
O3 C7 C6 118.29(16) . . ?
O2 C7 C6 120.03(17) . . ?
C7 O2 Mg1 126.30(12) . . ?
C7 O2 Mg1 127.01(12) . 3_666 ?
Mg1 O2 Mg1 101.09(6) . 3_666 ?
C7 O3 Mg2 134.70(12) . 3_666 ?
C8 O4 Mg1 131.41(12) . . ?
C8 O4 Mg2 132.08(12) . . ?
Mg1 O4 Mg2 96.22(6) . . ?
C8 O4 Na1 105.53(11) . . ?
Mg1 O4 Na1 82.70(5) . . ?
Mg2 O4 Na1 82.37(5) . . ?
O4 C8 C9 119.81(17) . . ?
O4 C8 C13 123.28(17) . . ?
C9 C8 C13 116.91(18) . . ?
C10 C9 C8 121.30(19) . . ?
C10 C9 H9 119.4 . . ?
C8 C9 H9 119.4 . . ?
C9 C10 C11 121.7(2) . . ?
C9 C10 H10 119.2 . . ?
C11 C10 H10 119.2 . . ?
C12 C11 C10 118.4(2) . . ?
C12 C11 H11 120.8 . . ?
C10 C11 H11 120.8 . . ?
C11 C12 C13 121.7(2) . . ?
C11 C12 H12 119.2 . . ?
C13 C12 H12 119.2 . . ?
C12 C13 C8 119.97(18) . . ?
C12 C13 C14 119.01(18) . . ?
C8 C13 C14 121.02(17) . . ?
O5 C14 O6 120.14(18) . . ?
O5 C14 C13 126.76(17) . . ?
O6 C14 C13 113.10(17) . . ?
C14 O5 Mg1 129.40(13) . . ?
C14 O6 C15 116.06(16) . . ?
O6 C15 H15A 109.5 . . ?
O6 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
O6 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C16 O7 Mg2 130.91(12) . . ?
C16 O7 Mg1 132.18(12) . . ?
Mg2 O7 Mg1 95.76(6) . . ?
C16 O7 Na1 108.74(11) . . ?
Mg2 O7 Na1 83.85(5) . . ?
Mg1 O7 Na1 82.57(5) . . ?
O7 C16 C17 119.92(17) . . ?
O7 C16 C21 123.15(17) . . ?
C17 C16 C21 116.92(18) . . ?
C18 C17 C16 121.64(19) . . ?
C18 C17 H17 119.2 . . ?
C16 C17 H17 119.2 . . ?
C17 C18 C19 120.89(19) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 H18 119.6 . . ?
C20 C19 C18 118.9(2) . . ?
C20 C19 H19 120.6 . . ?
C18 C19 H19 120.6 . . ?
C19 C20 C21 121.47(19) . . ?
C19 C20 H20 119.3 . . ?
C21 C20 H20 119.3 . . ?
C20 C21 C16 120.16(18) . . ?
C20 C21 C22 118.97(18) . . ?
C16 C21 C22 120.76(18) . . ?
O8 C22 O9 120.90(18) . . ?
O8 C22 C21 125.78(18) . . ?
O9 C22 C21 113.29(17) . . ?
C22 O8 Mg2 124.60(12) . . ?
C22 O9 C23 115.39(16) . . ?
O9 C23 H23A 109.5 . . ?
O9 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
O9 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C24 O10 Mg2 127.26(12) . . ?
C24 O10 Na1 141.39(12) . . ?
Mg2 O10 Na1 91.26(6) . . ?
O10 C24 C25 119.67(17) . . ?
O10 C24 C29 124.08(17) . . ?
C25 C24 C29 116.24(17) . . ?
C26 C25 C24 122.21(18) . . ?
C26 C25 H25 118.9 . . ?
C24 C25 H25 118.9 . . ?
C25 C26 C27 120.97(19) . . ?
C25 C26 H26 119.5 . . ?
C27 C26 H26 119.5 . . ?
C28 C27 C26 118.46(19) . . ?
C28 C27 H27 120.8 . . ?
C26 C27 H27 120.8 . . ?
C27 C28 C29 122.20(19) . . ?
C27 C28 H28 118.9 . . ?
C29 C28 H28 118.9 . . ?
C28 C29 C24 119.90(18) . . ?
C28 C29 C30 119.46(17) . . ?
C24 C29 C30 120.64(17) . . ?
O11 C30 O12 118.98(17) . . ?
O11 C30 C29 126.82(17) . . ?
O12 C30 C29 114.21(16) . . ?
C30 O11 Mg2 125.33(13) . . ?
C30 O12 C31 116.01(15) . . ?
O12 C31 H31A 109.5 . . ?
O12 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
O12 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C35 O13 C32 108.81(17) . . ?
C35 O13 Na1 120.23(13) . . ?
C32 O13 Na1 129.78(12) . . ?
O13 C32 C33 106.32(17) . . ?
O13 C32 H32A 110.5 . . ?
C33 C32 H32A 110.5 . . ?
O13 C32 H32B 110.5 . . ?
C33 C32 H32B 110.5 . . ?
H32A C32 H32B 108.7 . . ?
C34 C33 C32 103.2(2) . . ?
C34 C33 H33A 111.1 . . ?
C32 C33 H33A 111.1 . . ?
C34 C33 H33B 111.1 . . ?
C32 C33 H33B 111.1 . . ?
H33A C33 H33B 109.1 . . ?
C35 C34 C33 101.99(19) . . ?
C35 C34 H34A 111.4 . . ?
C33 C34 H34A 111.4 . . ?
C35 C34 H34B 111.4 . . ?
C33 C34 H34B 111.4 . . ?
H34A C34 H34B 109.2 . . ?
O13 C35 C34 105.07(19) . . ?
O13 C35 H35A 110.7 . . ?
C34 C35 H35A 110.7 . . ?
O13 C35 H35B 110.7 . . ?
C34 C35 H35B 110.7 . . ?
H35A C35 H35B 108.8 . . ?
C39B O14 C36 103.3(5) . . ?
C36 O14 C39A 110.2(4) . . ?
C39B O14 Na1 125.9(4) . . ?
C36 O14 Na1 130.47(13) . . ?
C39A O14 Na1 113.2(3) . . ?
O14 C36 C37B 103.9(4) . . ?
O14 C36 C37A 105.1(4) . . ?
O14 C36 H36A 110.7 . . ?
C37A C36 H36A 110.7 . . ?
O14 C36 H36B 110.7 . . ?
C37A C36 H36B 110.7 . . ?
H36A C36 H36B 108.8 . . ?
C38A C37A C36 105.3(6) . . ?
C38A C37A H37A 110.7 . . ?
C36 C37A H37A 110.7 . . ?
C38A C37A H37B 110.7 . . ?
C36 C37A H37B 110.7 . . ?
H37A C37A H37B 108.8 . . ?
C37A C38A C39A 104.2(6) . . ?
C37A C38A H38A 110.9 . . ?
C39A C38A H38A 110.9 . . ?
C37A C38A H38B 110.9 . . ?
C39A C38A H38B 110.9 . . ?
H38A C38A H38B 108.9 . . ?
O14 C39A C38A 99.1(5) . . ?
O14 C39A H39A 112.0 . . ?
C38A C39A H39A 112.0 . . ?
O14 C39A H39B 112.0 . . ?
C38A C39A H39B 112.0 . . ?
H39A C39A H39B 109.6 . . ?
C38B C37B C36 104.4(6) . . ?
C38B C37B H37C 110.9 . . ?
C36 C37B H37C 110.9 . . ?
C38B C37B H37D 110.9 . . ?
C36 C37B H37D 110.9 . . ?
H37C C37B H37D 108.9 . . ?
C39B C38B C37B 101.1(6) . . ?
C39B C38B H38C 111.5 . . ?
C37B C38B H38C 111.5 . . ?
C39B C38B H38D 111.5 . . ?
C37B C38B H38D 111.5 . . ?
H38C C38B H38D 109.4 . . ?
O14 C39B C38B 105.8(8) . . ?
O14 C39B H39C 110.6 . . ?
C38B C39B H39C 110.6 . . ?
O14 C39B H39D 110.6 . . ?
C38B C39B H39D 110.6 . . ?
H39C C39B H39D 108.7 . . ?
C43 O15 C40 106.5(2) . . ?
O15 C40 C41 106.5(2) . . ?
O15 C40 H40A 110.4 . . ?
C41 C40 H40A 110.4 . . ?
O15 C40 H40B 110.4 . . ?
C41 C40 H40B 110.4 . . ?
H40A C40 H40B 108.6 . . ?
C42B C41 C40 103.0(17) . . ?
C40 C41 C42A 105.0(16) . . ?
C40 C41 H41A 110.7 . . ?
C42A C41 H41A 110.7 . . ?
C40 C41 H41B 110.7 . . ?
C42A C41 H41B 110.7 . . ?
H41A C41 H41B 108.8 . . ?
C42B C41 H41C 111.2 . . ?
C40 C41 H41C 111.2 . . ?
C42B C41 H41D 111.1 . . ?
C40 C41 H41D 111.2 . . ?
H41C C41 H41D 109.1 . . ?
C41 C42A C43 101(2) . . ?
C41 C42A H42A 111.6 . . ?
C43 C42A H42A 111.6 . . ?
C41 C42A H42B 111.6 . . ?
C43 C42A H42B 111.6 . . ?
H42A C42A H42B 109.4 . . ?
C41 C42B C43 109(3) . . ?
C41 C42B H42C 109.9 . . ?
C43 C42B H42C 109.9 . . ?
C41 C42B H42D 109.9 . . ?
C43 C42B H42D 109.9 . . ?
H42C C42B H42D 108.3 . . ?
O15 C43 C42B 106.6(16) . . ?
O15 C43 C42A 103.2(15) . . ?
O15 C43 H43A 111.1 . . ?
C42A C43 H43A 111.1 . . ?
O15 C43 H43B 111.1 . . ?
C42A C43 H43B 111.1 . . ?
H43A C43 H43B 109.1 . . ?

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
Mg1 O1 C1 C2 178.19(14) . . . . ?
Na1 O1 C1 C2 -18.6(3) . . . . ?
Mg1 O1 C1 C6 0.0(3) . . . . ?
Na1 O1 C1 C6 163.20(14) . . . . ?
O1 C1 C2 C3 -175.0(2) . . . . ?
C6 C1 C2 C3 3.3(3) . . . . ?
C1 C2 C3 C4 -0.4(4) . . . . ?
C2 C3 C4 C5 -1.7(4) . . . . ?
C3 C4 C5 C6 0.6(4) . . . . ?
C4 C5 C6 C1 2.4(3) . . . . ?
C4 C5 C6 C7 -177.0(2) . . . . ?
O1 C1 C6 C5 173.96(19) . . . . ?
C2 C1 C6 C5 -4.2(3) . . . . ?
O1 C1 C6 C7 -6.7(3) . . . . ?
C2 C1 C6 C7 175.10(18) . . . . ?
C5 C6 C7 O3 -9.2(3) . . . . ?
C1 C6 C7 O3 171.47(18) . . . . ?
C5 C6 C7 O2 168.21(18) . . . . ?
C1 C6 C7 O2 -11.2(3) . . . . ?
O3 C7 O2 Mg1 -148.90(14) . . . . ?
C6 C7 O2 Mg1 33.8(2) . . . . ?
O3 C7 O2 Mg1 -0.4(3) . . . 3_666 ?
C6 C7 O2 Mg1 -177.68(12) . . . 3_666 ?
O2 C7 O3 Mg2 8.4(3) . . . 3_666 ?
C6 C7 O3 Mg2 -174.27(13) . . . 3_666 ?
Mg1 O4 C8 C9 -170.62(13) . . . . ?
Mg2 O4 C8 C9 17.1(3) . . . . ?
Na1 O4 C8 C9 -76.65(18) . . . . ?
Mg1 O4 C8 C13 8.8(3) . . . . ?
Mg2 O4 C8 C13 -163.47(14) . . . . ?
Na1 O4 C8 C13 102.80(18) . . . . ?
O4 C8 C9 C10 177.30(18) . . . . ?
C13 C8 C9 C10 -2.2(3) . . . . ?
C8 C9 C10 C11 0.6(3) . . . . ?
C9 C10 C11 C12 0.8(3) . . . . ?
C10 C11 C12 C13 -0.5(3) . . . . ?
C11 C12 C13 C8 -1.1(3) . . . . ?
C11 C12 C13 C14 178.78(19) . . . . ?
O4 C8 C13 C12 -177.07(17) . . . . ?
C9 C8 C13 C12 2.4(3) . . . . ?
O4 C8 C13 C14 3.0(3) . . . . ?
C9 C8 C13 C14 -177.49(17) . . . . ?
C12 C13 C14 O5 -176.58(19) . . . . ?
C8 C13 C14 O5 3.3(3) . . . . ?
C12 C13 C14 O6 3.4(3) . . . . ?
C8 C13 C14 O6 -176.75(17) . . . . ?
O6 C14 O5 Mg1 159.32(13) . . . . ?
C13 C14 O5 Mg1 -20.7(3) . . . . ?
O5 C14 O6 C15 0.3(3) . . . . ?
C13 C14 O6 C15 -179.69(16) . . . . ?
Mg2 O7 C16 C17 174.39(13) . . . . ?
Mg1 O7 C16 C17 9.8(3) . . . . ?
Na1 O7 C16 C17 -87.30(18) . . . . ?
Mg2 O7 C16 C21 -6.6(3) . . . . ?
Mg1 O7 C16 C21 -171.18(14) . . . . ?
Na1 O7 C16 C21 91.75(18) . . . . ?
O7 C16 C17 C18 178.78(18) . . . . ?
C21 C16 C17 C18 -0.3(3) . . . . ?
C16 C17 C18 C19 -0.6(3) . . . . ?
C17 C18 C19 C20 0.2(3) . . . . ?
C18 C19 C20 C21 1.1(3) . . . . ?
C19 C20 C21 C16 -2.0(3) . . . . ?
C19 C20 C21 C22 174.2(2) . . . . ?
O7 C16 C21 C20 -177.46(18) . . . . ?
C17 C16 C21 C20 1.6(3) . . . . ?
O7 C16 C21 C22 6.4(3) . . . . ?
C17 C16 C21 C22 -174.55(17) . . . . ?
C20 C21 C22 O8 -157.6(2) . . . . ?
C16 C21 C22 O8 18.6(3) . . . . ?
C20 C21 C22 O9 20.3(3) . . . . ?
C16 C21 C22 O9 -163.46(18) . . . . ?
O9 C22 O8 Mg2 142.69(15) . . . . ?
C21 C22 O8 Mg2 -39.5(3) . . . . ?
O8 C22 O9 C23 -3.1(3) . . . . ?
C21 C22 O9 C23 178.87(16) . . . . ?
Mg2 O10 C24 C25 160.89(14) . . . . ?
Na1 O10 C24 C25 -23.5(3) . . . . ?
Mg2 O10 C24 C29 -17.9(3) . . . . ?
Na1 O10 C24 C29 157.78(15) . . . . ?
O10 C24 C25 C26 -178.63(19) . . . . ?
C29 C24 C25 C26 0.2(3) . . . . ?
C24 C25 C26 C27 -1.0(3) . . . . ?
C25 C26 C27 C28 0.9(3) . . . . ?
C26 C27 C28 C29 -0.1(3) . . . . ?
C27 C28 C29 C24 -0.6(3) . . . . ?
C27 C28 C29 C30 178.28(19) . . . . ?
O10 C24 C29 C28 179.36(18) . . . . ?
C25 C24 C29 C28 0.6(3) . . . . ?
O10 C24 C29 C30 0.5(3) . . . . ?
C25 C24 C29 C30 -178.32(18) . . . . ?
C28 C29 C30 O11 173.46(19) . . . . ?
C24 C29 C30 O11 -7.6(3) . . . . ?
C28 C29 C30 O12 -6.5(3) . . . . ?
C24 C29 C30 O12 172.39(17) . . . . ?
O12 C30 O11 Mg2 -149.09(14) . . . . ?
C29 C30 O11 Mg2 30.9(3) . . . . ?
O11 C30 O12 C31 -3.5(3) . . . . ?
C29 C30 O12 C31 176.48(18) . . . . ?
C35 O13 C32 C33 -4.0(2) . . . . ?
Na1 O13 C32 C33 -171.38(15) . . . . ?
O13 C32 C33 C34 -19.4(3) . . . . ?
C32 C33 C34 C35 34.5(3) . . . . ?
C32 O13 C35 C34 26.5(3) . . . . ?
Na1 O13 C35 C34 -164.70(16) . . . . ?
C33 C34 C35 O13 -37.7(3) . . . . ?
C39B O14 C36 C37B -36.1(5) . . . . ?
Na1 O14 C36 C37B 137.3(4) . . . . ?
C39A O14 C36 C37A 14.2(5) . . . . ?
Na1 O14 C36 C37A 164.2(3) . . . . ?
O14 C36 C37A C38A 12.0(5) . . . . ?
C36 C37A C38A C39A -32.8(6) . . . . ?
C36 O14 C39A C38A -33.4(6) . . . . ?
Na1 O14 C39A C38A 171.0(4) . . . . ?
C37A C38A C39A O14 39.5(7) . . . . ?
O14 C36 C37B C38B 11.7(6) . . . . ?
C36 C37B C38B C39B 15.2(8) . . . . ?
C36 O14 C39B C38B 48.3(6) . . . . ?
Na1 O14 C39B C38B -125.5(5) . . . . ?
C37B C38B C39B O14 -39.2(8) . . . . ?
C43 O15 C40 C41 30.2(3) . . . . ?
O15 C40 C41 C42B -24.6(11) . . . . ?
O15 C40 C41 C42A -4.8(10) . . . . ?
C40 C41 C42A C43 -19.4(16) . . . . ?
C40 C41 C42B C43 10.2(16) . . . . ?
C40 O15 C43 C42B -23.5(11) . . . . ?
C40 O15 C43 C42A -42.9(12) . . . . ?
C41 C42B C43 O15 7.6(17) . . . . ?
C41 C42A C43 O15 37.7(15) . . . . ?

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
C35 H35B O12 0.99 2.43 3.258(3) 140.7 4_565

_refine_diff_density_max         0.492
_refine_diff_density_min         -0.511
_refine_diff_density_rms         0.074

