# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_A
_database_code_depnum_ccdc_archive 'CCDC 1946251'
loop_
_audit_author_name
_audit_author_address
'Chen Chong-An'
;Beijing Institute of Technology
China
;
_audit_update_record             
;
2019-10-23 deposited with the CCDC.	2019-11-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C3 H13 B7 N2 O12'
_chemical_formula_weight         344.82

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'

_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                   8.7174(6)
_cell_length_b                   14.5181(11)
_cell_length_c                   10.5302(9)
_cell_angle_alpha                90
_cell_angle_beta                 101.859(7)
_cell_angle_gamma                90
_cell_volume                     1304.26(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1394
_cell_measurement_theta_min      2.7634
_cell_measurement_theta_max      29.5059

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.756
_exptl_crystal_F_000             704
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
_exptl_absorpt_coefficient_mu    0.159
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5550
_diffrn_reflns_av_unetI/netI     0.0759
_diffrn_reflns_av_R_equivalents  0.0691
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         2.769
_diffrn_reflns_theta_max         24.992
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measured_fraction_theta_full 0.948
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_Laue_measured_fraction_full 0.948
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_point_group_measured_fraction_full 0.948
_reflns_number_total             2237
_reflns_number_gt                1630
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0677P)²]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_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         2237
_refine_ls_number_parameters     234
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0798
_refine_ls_R_factor_gt           0.0545
_refine_ls_wR_factor_ref         0.1408
_refine_ls_wR_factor_gt          0.1244
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_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
B1 B 0.5659(3) 0.5131(2) 0.8694(3) 0.0169(7) Uani 1 1 d . . . . .
B2 B 0.2967(4) 0.4705(2) 0.8117(3) 0.0216(8) Uani 1 1 d . . . . .
B3 B 0.4948(4) 0.3783(2) 0.7337(3) 0.0200(7) Uani 1 1 d . . . . .
B4 B 0.4313(4) 0.3655(2) 0.4999(3) 0.0234(8) Uani 1 1 d . . . . .
B5 B 0.4924(4) 0.2236(2) 0.6293(3) 0.0190(7) Uani 1 1 d . . . . .
B6 B 0.4445(4) 0.0580(2) 0.6577(3) 0.0188(7) Uani 1 1 d . . . . .
B7 B 0.6860(4) 0.1021(2) 0.6057(3) 0.0187(7) Uani 1 1 d . . . . .
O1 O 0.6678(2) 0.58256(13) 0.92004(18) 0.0200(5) Uani 1 1 d . . . . .
O2 O 0.4092(2) 0.53468(13) 0.86544(19) 0.0226(5) Uani 1 1 d . . . . .
O3 O 0.3348(2) 0.39285(14) 0.7571(2) 0.0290(5) Uani 1 1 d . . . . .
O4 O 0.6095(2) 0.43222(13) 0.82813(18) 0.0209(5) Uani 1 1 d . . . . .
O5 O 0.5007(2) 0.41724(14) 0.60407(19) 0.0295(5) Uani 1 1 d . . . . .
O6 O 0.3886(3) 0.40371(15) 0.3794(2) 0.0396(6) Uani 1 1 d . . . . .
H6A H 0.4201 0.4570 0.3815 0.059 Uiso 1 1 calc R U . . .
O7 O 0.4029(2) 0.27413(13) 0.51430(18) 0.0223(5) Uani 1 1 d . . . . .
O8 O 0.5346(2) 0.28289(13) 0.74134(17) 0.0224(5) Uani 1 1 d . . . . .
O9 O 0.6385(2) 0.18998(13) 0.59328(19) 0.0247(5) Uani 1 1 d . . . . .
O10 O 0.3944(2) 0.14520(13) 0.65319(18) 0.0228(5) Uani 1 1 d . . . . .
O11 O 0.5927(2) 0.03375(13) 0.63983(19) 0.0246(5) Uani 1 1 d . . . . .
O12 O 0.3591(2) -0.01596(13) 0.68538(19) 0.0252(5) Uani 1 1 d . . . . .
N1 N 0.4287(3) 0.73061(18) 0.9863(2) 0.0306(7) Uani 1 1 d . . . . .
H1A H 0.4461 0.7384 1.0719 0.046 Uiso 1 1 calc R U . . .
H1B H 0.4489 0.6725 0.9685 0.046 Uiso 1 1 calc R U . . .
H1C H 0.3290 0.7435 0.9520 0.046 Uiso 1 1 calc R U . . .
N2 N 0.6217(3) 0.81978(17) 0.7225(2) 0.0289(6) Uani 1 1 d . . . . .
H2A H 0.6095 0.8807 0.7205 0.043 Uiso 1 1 calc R U . . .
H2B H 0.6115 0.7986 0.6419 0.043 Uiso 1 1 calc R U . . .
H2C H 0.7166 0.8058 0.7679 0.043 Uiso 1 1 calc R U . . .
C1 C 0.5008(3) 0.7770(2) 0.7845(3) 0.0255(7) Uani 1 1 d . . . . .
H1D H 0.4976 0.7113 0.7674 0.031 Uiso 1 1 calc R U . . .
H1E H 0.3990 0.8023 0.7455 0.031 Uiso 1 1 calc R U . . .
C2 C 0.5314(5) 0.7926(3) 0.9309(3) 0.0450(10) Uani 1 1 d D . . . .
C3A C 0.5322(7) 0.8865(4) 0.9798(5) 0.0357(13) Uani 0.7 1 d . . P . .
H3A H 0.4303 0.9134 0.9513 0.053 Uiso 0.7 1 calc R U P . .
H3B H 0.6085 0.9223 0.9473 0.053 Uiso 0.7 1 calc R U P . .
H3C H 0.5584 0.8858 1.0729 0.053 Uiso 0.7 1 calc R U P . .
C3B C 0.628(2) 0.8534(13) 0.9973(15) 0.063(4) Uani 0.3 1 d . . P . .
H3B1 H 0.6146 0.9118 0.9537 0.094 Uiso 0.3 1 calc R U P . .
H3B2 H 0.7344 0.8328 1.0040 0.094 Uiso 0.3 1 calc R U P . .
H3B3 H 0.6066 0.8598 1.0826 0.094 Uiso 0.3 1 calc R U P . .
H4 H 0.634(4) 0.768(5) 0.966(6) 0.14(3) Uiso 1 1 d D . . . .


_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
B1 O4 1.334(4) . ?
B1 O1 1.377(4) . ?
B1 O2 1.394(4) . ?
B2 O3 1.338(4) . ?
B2 O12 1.379(4) 2_556 ?
B2 O2 1.387(4) . ?
B3 O8 1.426(4) . ?
B3 O3 1.480(4) . ?
B3 O4 1.480(4) . ?
B3 O5 1.488(4) . ?
B4 O7 1.363(4) . ?
B4 O5 1.364(4) . ?
B4 O6 1.365(4) . ?
B5 O8 1.445(4) . ?
B5 O10 1.476(4) . ?
B5 O9 1.484(4) . ?
B5 O7 1.492(4) . ?
B6 O10 1.337(4) . ?
B6 O12 1.371(4) . ?
B6 O11 1.389(4) . ?
B7 O9 1.340(4) . ?
B7 O11 1.376(4) . ?
B7 O1 1.386(4) 2_646 ?
O1 B7 1.386(4) 2_656 ?
O6 H6A 0.8200 . ?
O12 B2 1.379(4) 2_546 ?
N1 C2 1.472(4) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
N2 C1 1.485(4) . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N2 H2C 0.8900 . ?
C1 C2 1.526(5) . ?
C1 H1D 0.9700 . ?
C1 H1E 0.9700 . ?
C2 C3B 1.319(15) . ?
C2 C3A 1.457(7) . ?
C2 H4 0.966(11) . ?
C3A H3A 0.9600 . ?
C3A H3B 0.9600 . ?
C3A H3C 0.9600 . ?
C3B H3B1 0.9600 . ?
C3B H3B2 0.9600 . ?
C3B H3B3 0.9600 . ?
C3B H4 1.29(7) . ?

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 B1 O1 124.5(2) . . ?
O4 B1 O2 122.1(2) . . ?
O1 B1 O2 113.4(2) . . ?
O3 B2 O12 117.6(3) . 2_556 ?
O3 B2 O2 121.6(3) . . ?
O12 B2 O2 120.8(3) 2_556 . ?
O8 B3 O3 110.8(2) . . ?
O8 B3 O4 110.7(2) . . ?
O3 B3 O4 110.0(2) . . ?
O8 B3 O5 111.5(2) . . ?
O3 B3 O5 108.0(2) . . ?
O4 B3 O5 105.6(2) . . ?
O7 B4 O5 120.5(3) . . ?
O7 B4 O6 118.6(3) . . ?
O5 B4 O6 121.0(3) . . ?
O8 B5 O10 112.3(2) . . ?
O8 B5 O9 108.5(2) . . ?
O10 B5 O9 110.3(2) . . ?
O8 B5 O7 111.9(2) . . ?
O10 B5 O7 107.0(2) . . ?
O9 B5 O7 106.7(2) . . ?
O10 B6 O12 124.2(3) . . ?
O10 B6 O11 122.8(3) . . ?
O12 B6 O11 113.0(2) . . ?
O9 B7 O11 121.7(3) . . ?
O9 B7 O1 117.0(3) . 2_646 ?
O11 B7 O1 121.4(3) . 2_646 ?
B1 O1 B7 128.3(2) . 2_656 ?
B2 O2 B1 117.9(2) . . ?
B2 O3 B3 121.1(2) . . ?
B1 O4 B3 119.1(2) . . ?
B4 O5 B3 115.8(2) . . ?
B4 O6 H6A 109.5 . . ?
B4 O7 B5 119.5(2) . . ?
B3 O8 B5 121.0(2) . . ?
B7 O9 B5 123.5(2) . . ?
B6 O10 B5 122.7(2) . . ?
B7 O11 B6 118.0(2) . . ?
B6 O12 B2 134.2(2) . 2_546 ?
C2 N1 H1A 109.5 . . ?
C2 N1 H1B 109.5 . . ?
H1A N1 H1B 109.5 . . ?
C2 N1 H1C 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C1 N2 H2A 109.5 . . ?
C1 N2 H2B 109.5 . . ?
H2A N2 H2B 109.5 . . ?
C1 N2 H2C 109.5 . . ?
H2A N2 H2C 109.5 . . ?
H2B N2 H2C 109.5 . . ?
N2 C1 C2 112.9(2) . . ?
N2 C1 H1D 109.0 . . ?
C2 C1 H1D 109.0 . . ?
N2 C1 H1E 109.0 . . ?
C2 C1 H1E 109.0 . . ?
H1D C1 H1E 107.8 . . ?
C3B C2 C3A 39.7(9) . . ?
C3B C2 N1 125.1(7) . . ?
C3A C2 N1 113.0(4) . . ?
C3B C2 C1 126.5(8) . . ?
C3A C2 C1 118.9(4) . . ?
N1 C2 C1 108.4(3) . . ?
C3B C2 H4 67(4) . . ?
C3A C2 H4 106(4) . . ?
N1 C2 H4 102(4) . . ?
C1 C2 H4 107(4) . . ?
C2 C3A H3A 109.5 . . ?
C2 C3A H3B 109.5 . . ?
H3A C3A H3B 109.5 . . ?
C2 C3A H3C 109.5 . . ?
H3A C3A H3C 109.5 . . ?
H3B C3A H3C 109.5 . . ?
C2 C3B H3B1 109.5 . . ?
C2 C3B H3B2 109.5 . . ?
H3B1 C3B H3B2 109.5 . . ?
C2 C3B H3B3 109.5 . . ?
H3B1 C3B H3B3 109.5 . . ?
H3B2 C3B H3B3 109.5 . . ?
C2 C3B H4 43.5(12) . . ?
H3B1 C3B H4 137.3 . . ?
H3B2 C3B H4 68.3 . . ?
H3B3 C3B H4 111.1 . . ?

_refine_diff_density_max         0.397
_refine_diff_density_min         -0.290
_refine_diff_density_rms         0.080

_shelxl_version_number           2013-2

####################################################################### 
# 
# 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_A1
_database_code_depnum_ccdc_archive 'CCDC 1946252'
loop_
_audit_author_name
_audit_author_address
'Chen Chong-An'
;Beijing Institute of Technology
China
;
_audit_update_record             
;
2019-10-23 deposited with the CCDC.	2019-11-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C H4 Al2 B15 K3.52 Na3.48 O33'
_chemical_formula_weight         977.79

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0013 0.0007 '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'
Al Al 0.0645 0.0514 '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'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_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'
'-x, -y, -z'

_cell_length_a                   6.9842(3)
_cell_length_b                   10.2320(4)
_cell_length_c                   20.6780(10)
_cell_angle_alpha                76.392(4)
_cell_angle_beta                 86.700(4)
_cell_angle_gamma                82.594(3)
_cell_volume                     1423.67(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4214
_cell_measurement_theta_min      2.9364
_cell_measurement_theta_max      29.4661

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.281
_exptl_crystal_F_000             960
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.17
_exptl_absorpt_coefficient_mu    0.807
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10036
_diffrn_reflns_av_unetI/netI     0.0470
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.042
_diffrn_reflns_theta_max         24.256
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.887
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.887
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.887
_reflns_number_total             4575
_reflns_number_gt                3634
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0850P)²+6.5539P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4575
_refine_ls_number_parameters     555
_refine_ls_number_restraints     43
_refine_ls_R_factor_all          0.0755
_refine_ls_R_factor_gt           0.0589
_refine_ls_wR_factor_ref         0.1689
_refine_ls_wR_factor_gt          0.1569
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.059
_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
Al1 Al 1.1498(2) 0.33709(15) 0.82114(8) 0.0152(4) Uani 1 1 d . . . A 2
Al2 Al 0.7675(2) 1.06023(15) 0.66550(7) 0.0137(4) Uani 1 1 d . . . A 2
B1 B 1.3454(9) 0.5210(6) 0.5996(3) 0.0199(13) Uani 1 1 d . . . A 2
B2 B 1.1162(9) 0.4180(6) 0.6796(3) 0.0223(14) Uani 1 1 d . . . A 2
B3 B 0.1293(8) 0.8081(6) 1.1087(3) 0.0178(13) Uani 1 1 d . . . A 2
B4 B 0.4685(8) 0.7356(6) 1.1286(3) 0.0172(13) Uani 1 1 d . . . A 2
B5 B 0.3536(8) 0.8167(6) 1.0139(3) 0.0161(12) Uani 1 1 d . . . A 2
B6 B 1.1719(8) 0.7009(6) 0.9477(3) 0.0201(13) Uani 1 1 d . . . A 2
B7 B 1.0421(9) 0.5775(7) 0.8785(4) 0.0305(16) Uani 1 1 d . . . A 2
B8 B 0.5512(8) 0.9087(6) 0.9135(3) 0.0166(12) Uani 1 1 d . . . A 2
B9 B 0.6955(8) 0.9940(6) 0.8053(3) 0.0162(12) Uani 1 1 d . . . A 2
B10 B 0.8801(9) 0.8061(6) 0.8852(3) 0.0194(13) Uani 1 1 d . . . A 2
B11 B 0.8636(8) 0.8664(6) 0.3819(3) 0.0191(13) Uani 1 1 d . . . A 2
B12 B 0.5429(8) 0.8044(6) 0.4106(3) 0.0180(13) Uani 1 1 d . . . A 2
B13 B 0.7853(8) 0.7561(6) 0.4998(3) 0.0188(13) Uani 1 1 d . . . A 2
B14 B 0.9949(8) 0.6084(6) 0.5889(3) 0.0170(12) Uani 1 1 d . . . A 2
B15 B 0.8135(9) 0.8231(7) 0.6062(3) 0.0248(14) Uani 1 1 d . . . A 2
O1 O 1.5342(6) 0.5160(5) 0.5793(2) 0.0302(10) Uani 1 1 d . . . A 2
O2 O 1.3063(5) 0.4312(4) 0.65852(19) 0.0271(9) Uani 1 1 d . . . A 2
O3 O 0.9739(5) 0.4757(4) 0.63531(18) 0.0273(9) Uani 1 1 d . . . A 2
O4 O 1.0763(6) 0.3487(5) 0.74092(19) 0.0331(11) Uani 1 1 d . . . A 2
O5 O 0.6011(5) 0.6869(4) 1.17539(18) 0.0208(8) Uani 1 1 d . . . A 2
O6 O 1.0530(7) 0.4771(6) 0.8478(3) 0.0683(18) Uani 1 1 d . U . A 2
O7 O -0.0571(5) 0.8050(4) 1.12864(18) 0.0214(8) Uani 1 1 d . . . A 2
O8 O 0.2749(5) 0.7377(4) 1.15040(18) 0.0255(9) Uani 1 1 d . . . A 2
O9 O 0.5103(5) 0.7731(4) 1.06202(17) 0.0196(8) Uani 1 1 d . . . A 2
O10 O 0.1772(5) 0.8761(4) 1.04588(17) 0.0198(8) Uani 1 1 d . . . A 2
O11 O 0.4034(5) 0.9223(4) 0.95690(17) 0.0184(8) Uani 1 1 d . . . A 2
O12 O 0.3115(5) 0.6960(4) 0.99179(18) 0.0213(8) Uani 1 1 d . . . A 2
O13 O 1.0465(5) 0.8106(4) 0.9237(2) 0.0241(9) Uani 1 1 d . . . A 2
O14 O 1.1711(6) 0.5812(4) 0.9263(2) 0.0349(11) Uani 1 1 d . . . A 2
O15 O 0.8958(5) 0.6800(4) 0.8622(2) 0.0284(9) Uani 1 1 d . . . A 2
O16 O 0.7067(5) 0.8138(4) 0.92851(18) 0.0213(8) Uani 1 1 d . . . A 2
O17 O 0.5419(5) 0.9968(4) 0.85156(17) 0.0185(8) Uani 1 1 d . . . A 2
O18 O 0.8668(5) 0.9173(4) 0.82502(19) 0.0255(9) Uani 1 1 d . . . A 2
O19 O 0.6653(5) 1.0666(4) 0.74301(17) 0.0236(9) Uani 1 1 d . . . A 2
O20 O 0.9924(5) 0.9100(4) 0.33360(18) 0.0271(9) Uani 1 1 d . . . A 2
O21 O 0.9153(5) 0.8212(4) 0.44592(19) 0.0271(9) Uani 1 1 d . . . A 2
O22 O 0.6727(5) 0.8716(4) 0.36543(19) 0.0280(10) Uani 1 1 d . . . A 2
O23 O 0.3565(5) 0.8091(4) 0.39325(18) 0.0233(9) Uani 1 1 d . . . A 2
O24 O 0.6017(5) 0.7393(4) 0.47235(18) 0.0246(9) Uani 1 1 d . . . A 2
O25 O 0.7333(6) 0.8493(4) 0.5453(2) 0.0301(10) Uani 1 1 d . . . A 2
O26 O 0.8773(5) 0.6262(3) 0.53244(17) 0.0173(8) Uani 1 1 d . . . A 2
O27 O 0.9510(6) 0.7150(5) 0.6253(2) 0.0362(11) Uani 1 1 d . . . A 2
O28 O 1.2056(5) 0.6086(3) 0.56503(17) 0.0180(8) Uani 1 1 d . . . A 2
O29 O 0.7630(6) 0.9030(4) 0.6500(2) 0.0357(10) Uani 1 1 d . . . A 2
K1 K -0.21865(18) 0.97635(14) 1.22101(7) 0.0306(3) Uani 1 1 d . . . A 2
K2 K 1.65971(17) 0.37360(13) 0.71753(6) 0.0267(3) Uani 1 1 d . . . A 2
Na4 Na 1.5790(2) 0.54682(18) 0.90813(10) 0.0414(5) Uani 0.48 1 d . . P A 2
K3 K 1.5790(2) 0.54682(18) 0.90813(10) 0.0414(5) Uani 0.52 1 d D . P A 2
K4 K 1.3078(3) 0.8679(2) 0.55388(15) 0.0929(9) Uani 1 1 d . . . A 2
Na1 Na 1.1691(3) 0.6161(2) 0.45075(10) 0.0234(5) Uani 1 1 d . . . A 2
Na2 Na 0.8134(3) 0.8944(2) 1.02255(11) 0.0287(5) Uani 1 1 d . . . A 2
Na3 Na 0.9150(4) 0.7136(3) 0.74195(10) 0.0368(6) Uani 1 1 d . . . A 2
H1 H 1.551(9) 0.576(7) 0.553(3) 0.03(2) Uiso 1 1 d . . . B 2
C1 C 0.4257(9) 0.7072(6) 0.7460(4) 0.0329(15) Uani 1 1 d . . . A 2
O30A O 0.308(4) 0.742(3) 0.7753(17) 0.115(8) Uani 0.37 1 d . U P A 2
O30B O 0.419(2) 0.7503(11) 0.7992(6) 0.084(3) Uani 0.63 1 d . U P A 2
O31A O 0.5822(15) 0.6302(12) 0.7548(7) 0.066(3) Uani 0.63 1 d . . P A 2
O31B O 0.539(4) 0.649(3) 0.7202(14) 0.091(8) Uani 0.37 1 d . U P A 2
O32A O 0.293(2) 0.7531(15) 0.7105(8) 0.141(5) Uani 0.8 1 d . U P A 2
O32B O 0.415(6) 0.706(4) 0.6809(18) 0.078(10) Uani 0.2 1 d . U P A 2
O1W O 1.6355(16) 0.6031(11) 1.0153(4) 0.157(4) Uani 1 1 d D U . A 2
H1WA H 1.5718 0.6942 1.0050 0.236 Uiso 1 1 d R U . A 2
H1WB H 1.6617 0.5722 0.9749 0.236 Uiso 1 1 d R U . A 2
H1WC H 1.7547 0.6009 1.0366 0.236 Uiso 1 1 d R U . A 2


_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
Al1 O6 1.701(5) . ?
Al1 O5 1.729(4) 2_767 ?
Al1 O4 1.738(4) . ?
Al1 O7 1.751(4) 2_667 ?
Al2 O29 1.717(4) . ?
Al2 O19 1.729(4) . ?
Al2 O20 1.745(4) 2_776 ?
Al2 O23 1.753(4) 2_676 ?
B1 O28 1.349(7) . ?
B1 O1 1.358(7) . ?
B1 O2 1.380(7) . ?
B2 O4 1.333(7) . ?
B2 O3 1.368(7) . ?
B2 O2 1.387(7) . ?
B3 O7 1.345(7) . ?
B3 O10 1.367(7) . ?
B3 O8 1.384(7) . ?
B4 O5 1.341(7) . ?
B4 O9 1.365(7) . ?
B4 O8 1.400(7) . ?
B5 O11 1.459(7) . ?
B5 O9 1.476(6) . ?
B5 O12 1.482(7) . ?
B5 O10 1.492(7) . ?
B6 O13 1.344(7) . ?
B6 O12 1.361(7) 1_655 ?
B6 O14 1.398(8) . ?
B7 O6 1.321(8) . ?
B7 O15 1.361(8) . ?
B7 O14 1.385(8) . ?
B8 O11 1.344(7) . ?
B8 O16 1.358(7) . ?
B8 O17 1.382(7) . ?
B9 O19 1.341(7) . ?
B9 O18 1.369(7) . ?
B9 O17 1.398(7) . ?
B10 O13 1.457(7) . ?
B10 O15 1.466(7) . ?
B10 O16 1.469(7) . ?
B10 O18 1.474(7) . ?
B11 O20 1.341(7) . ?
B11 O21 1.349(7) . ?
B11 O22 1.386(7) . ?
B12 O24 1.353(7) . ?
B12 O23 1.362(7) . ?
B12 O22 1.389(7) . ?
B13 O26 1.429(7) . ?
B13 O24 1.477(7) . ?
B13 O21 1.483(7) . ?
B13 O25 1.491(7) . ?
B14 O26 1.429(7) . ?
B14 O27 1.456(7) . ?
B14 O3 1.486(7) . ?
B14 O28 1.525(6) . ?
B15 O25 1.361(8) . ?
B15 O29 1.362(8) . ?
B15 O27 1.367(8) . ?
O1 Na1 2.456(5) 2_866 ?
O1 K2 3.010(5) . ?
O2 K2 2.750(4) . ?
O3 Na1 2.506(5) 2_766 ?
O3 K2 2.850(4) 1_455 ?
O4 K2 2.946(4) 1_455 ?
O4 K1 3.267(5) 2_667 ?
O5 Al1 1.729(4) 2_767 ?
O5 K2 2.790(4) 2_767 ?
O6 Na3 2.954(7) . ?
O7 Al1 1.751(4) 2_667 ?
O7 Na2 2.353(4) 1_455 ?
O7 K1 2.968(4) . ?
O8 K2 2.740(4) 2_767 ?
O8 K3 3.425(5) 2_767 ?
O9 Na2 2.586(4) . ?
O9 K3 3.319(4) 2_767 ?
O10 Na2 2.447(4) 2_677 ?
O10 Na2 2.589(4) 1_455 ?
O11 Na2 2.358(4) 2_677 ?
O12 B6 1.361(7) 1_455 ?
O12 K3 2.883(4) 2_767 ?
O12 Na4 2.883(4) 2_767 ?
O12 Na4 2.991(4) 1_455 ?
O12 K3 2.991(4) 1_455 ?
O13 Na2 2.765(4) . ?
O14 Na4 2.839(4) . ?
O15 Na3 2.427(5) . ?
O15 K3 2.753(4) 1_455 ?
O15 Na4 2.753(4) 1_455 ?
O16 Na2 2.469(4) . ?
O16 K3 3.107(4) 1_455 ?
O17 K1 2.731(4) 2_577 ?
O18 K1 2.839(4) 2_677 ?
O18 Na3 2.974(5) . ?
O19 K2 3.056(4) 1_465 ?
O19 K1 3.227(4) 2_577 ?
O20 Al2 1.745(4) 2_776 ?
O20 K1 2.729(4) 1_654 ?
O21 Na1 2.553(5) . ?
O21 K4 3.358(5) 2_776 ?
O22 K1 3.014(4) 1_654 ?
O23 Al2 1.753(4) 2_676 ?
O23 Na1 2.531(4) 1_455 ?
O23 K2 3.294(4) 2_766 ?
O24 K4 2.955(4) 1_455 ?
O25 K4 2.951(5) 1_455 ?
O25 K4 3.118(4) 2_776 ?
O26 Na1 2.482(4) 2_766 ?
O26 Na1 2.579(4) . ?
O27 Na3 2.409(5) . ?
O27 K4 3.214(5) . ?
O28 Na1 2.374(4) . ?
O28 K4 2.789(4) . ?
O29 Na3 2.542(5) . ?
K1 O20 2.729(4) 1_456 ?
K1 O17 2.731(4) 2_577 ?
K1 O18 2.839(4) 2_677 ?
K1 O30A 2.89(3) 2_577 ?
K1 O30B 2.910(12) 2_577 ?
K1 O22 3.014(4) 1_456 ?
K1 O19 3.226(4) 2_577 ?
K1 O4 3.267(5) 2_667 ?
K1 O32A 3.366(17) 2_577 ?
K2 O8 2.740(4) 2_767 ?
K2 O5 2.790(4) 2_767 ?
K2 O31B 2.85(3) 1_655 ?
K2 O3 2.850(4) 1_655 ?
K2 O31A 2.884(13) 1_655 ?
K2 O4 2.946(4) 1_655 ?
K2 O19 3.056(4) 1_645 ?
K2 O23 3.294(4) 2_766 ?
Na4 O1W 2.481(8) . ?
Na4 O1W 2.507(11) 2_867 ?
Na4 O15 2.753(4) 1_655 ?
Na4 O30B 2.853(11) 1_655 ?
Na4 O12 2.883(4) 2_767 ?
Na4 O12 2.991(4) 1_655 ?
K4 O32B 2.84(4) 1_655 ?
K4 O25 2.951(5) 1_655 ?
K4 O24 2.956(4) 1_655 ?
K4 O25 3.118(5) 2_776 ?
K4 O32A 3.175(16) 1_655 ?
K4 O21 3.358(5) 2_776 ?
Na1 O1 2.456(5) 2_866 ?
Na1 O26 2.482(4) 2_766 ?
Na1 O3 2.506(5) 2_766 ?
Na1 O23 2.531(4) 1_655 ?
Na2 O7 2.353(4) 1_655 ?
Na2 O11 2.358(4) 2_677 ?
Na2 O10 2.447(4) 2_677 ?
Na2 O10 2.589(4) 1_655 ?
Na3 O31A 2.557(11) . ?
Na3 O32A 2.738(15) 1_655 ?
Na3 O31B 2.87(3) . ?
Na3 O30A 2.94(3) 1_655 ?
C1 O30A 1.07(3) . ?
C1 O31B 1.12(3) . ?
C1 O32A 1.195(13) . ?
C1 O31A 1.258(13) . ?
C1 O30B 1.274(13) . ?
C1 O32B 1.36(4) . ?
O30A K1 2.89(3) 2_577 ?
O30A Na3 2.94(3) 1_455 ?
O30B Na4 2.853(11) 1_455 ?
O30B K3 2.853(11) 1_455 ?
O30B K1 2.910(12) 2_577 ?
O31A K2 2.884(13) 1_455 ?
O31A K3 3.082(14) 1_455 ?
O31B K2 2.85(3) 1_455 ?
O32A Na3 2.738(15) 1_455 ?
O32A K4 3.175(16) 1_455 ?
O32A K1 3.366(17) 2_577 ?
O32B K4 2.84(4) 1_455 ?
O1W K3 2.507(11) 2_867 ?
O1W Na4 2.507(11) 2_867 ?

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
O6 Al1 O5 112.0(2) . 2_767 ?
O6 Al1 O4 109.7(3) . . ?
O5 Al1 O4 110.8(2) 2_767 . ?
O6 Al1 O7 108.9(3) . 2_667 ?
O5 Al1 O7 108.96(18) 2_767 2_667 ?
O4 Al1 O7 106.20(19) . 2_667 ?
O6 Al1 K1 163.8(2) . 2_667 ?
O5 Al1 K1 82.97(14) 2_767 2_667 ?
O4 Al1 K1 68.23(16) . 2_667 ?
O7 Al1 K1 58.37(13) 2_667 2_667 ?
O6 Al1 Na2 98.3(3) . 2_767 ?
O5 Al1 Na2 82.29(13) 2_767 2_767 ?
O4 Al1 Na2 140.30(16) . 2_767 ?
O7 Al1 Na2 36.10(13) 2_667 2_767 ?
K1 Al1 Na2 76.97(5) 2_667 2_767 ?
O29 Al2 O19 110.7(2) . . ?
O29 Al2 O20 108.6(2) . 2_776 ?
O19 Al2 O20 107.20(19) . 2_776 ?
O29 Al2 O23 113.2(2) . 2_676 ?
O19 Al2 O23 107.62(19) . 2_676 ?
O20 Al2 O23 109.32(18) 2_776 2_676 ?
O29 Al2 K2 165.48(16) . 1_465 ?
O19 Al2 K2 58.11(14) . 1_465 ?
O20 Al2 K2 84.58(15) 2_776 1_465 ?
O23 Al2 K2 65.96(14) 2_676 1_465 ?
O29 Al2 K1 105.51(16) . 2_677 ?
O19 Al2 K1 76.17(13) . 2_677 ?
O20 Al2 K1 35.16(13) 2_776 2_677 ?
O23 Al2 K1 135.87(14) 2_676 2_677 ?
K2 Al2 K1 81.68(4) 1_465 2_677 ?
O28 B1 O1 122.5(5) . . ?
O28 B1 O2 122.1(5) . . ?
O1 B1 O2 115.3(5) . . ?
O28 B1 K2 161.3(4) . . ?
O1 B1 K2 64.7(3) . . ?
O2 B1 K2 53.8(3) . . ?
O28 B1 K4 51.1(3) . . ?
O1 B1 K4 89.2(3) . . ?
O2 B1 K4 132.8(4) . . ?
K2 B1 K4 115.76(18) . . ?
O4 B2 O3 121.8(5) . . ?
O4 B2 O2 120.1(5) . . ?
O3 B2 O2 118.0(5) . . ?
O4 B2 K2 62.9(3) . 1_455 ?
O3 B2 K2 59.0(3) . 1_455 ?
O2 B2 K2 174.5(4) . 1_455 ?
O7 B3 O10 120.4(5) . . ?
O7 B3 O8 120.5(5) . . ?
O10 B3 O8 119.1(5) . . ?
O7 B3 Na2 55.6(3) . 1_455 ?
O10 B3 Na2 65.6(3) . 1_455 ?
O8 B3 Na2 167.4(4) . 1_455 ?
O5 B4 O9 124.4(5) . . ?
O5 B4 O8 116.5(5) . . ?
O9 B4 O8 119.0(5) . . ?
O5 B4 K3 97.4(3) . 2_767 ?
O9 B4 K3 82.2(3) . 2_767 ?
O8 B4 K3 86.3(3) . 2_767 ?
O5 B4 K2 59.1(3) . 2_767 ?
O9 B4 K2 174.1(4) . 2_767 ?
O8 B4 K2 57.3(3) . 2_767 ?
K3 B4 K2 92.74(15) 2_767 2_767 ?
O11 B5 O9 112.4(4) . . ?
O11 B5 O12 110.5(4) . . ?
O9 B5 O12 107.8(4) . . ?
O11 B5 O10 106.0(4) . . ?
O9 B5 O10 110.2(4) . . ?
O12 B5 O10 109.9(4) . . ?
O11 B5 Na2 51.5(2) . 2_677 ?
O9 B5 Na2 120.2(3) . 2_677 ?
O12 B5 Na2 132.0(3) . 2_677 ?
O10 B5 Na2 55.1(2) . 2_677 ?
O13 B6 O12 124.8(5) . 1_655 ?
O13 B6 O14 120.9(5) . . ?
O12 B6 O14 114.3(5) 1_655 . ?
O6 B7 O15 117.7(6) . . ?
O6 B7 O14 122.7(6) . . ?
O15 B7 O14 119.6(6) . . ?
O6 B7 K3 88.2(4) . 1_455 ?
O15 B7 K3 55.0(3) . 1_455 ?
O14 B7 K3 124.6(4) . 1_455 ?
O11 B8 O16 122.7(5) . . ?
O11 B8 O17 117.5(5) . . ?
O16 B8 O17 119.8(5) . . ?
O19 B9 O18 123.3(5) . . ?
O19 B9 O17 117.3(5) . . ?
O18 B9 O17 119.3(5) . . ?
O19 B9 K1 72.4(3) . 2_577 ?
O18 B9 K1 151.3(4) . 2_577 ?
O17 B9 K1 51.6(2) . 2_577 ?
O13 B10 O15 111.3(4) . . ?
O13 B10 O16 107.9(5) . . ?
O15 B10 O16 109.0(5) . . ?
O13 B10 O18 110.9(5) . . ?
O15 B10 O18 106.4(5) . . ?
O16 B10 O18 111.4(4) . . ?
O13 B10 K3 127.9(3) . 1_455 ?
O15 B10 K3 47.5(2) . 1_455 ?
O16 B10 K3 61.6(3) . 1_455 ?
O18 B10 K3 120.5(3) . 1_455 ?
O20 B11 O21 121.4(5) . . ?
O20 B11 O22 118.8(5) . . ?
O21 B11 O22 119.8(5) . . ?
O20 B11 K1 53.3(3) . 1_654 ?
O21 B11 K1 174.5(4) . 1_654 ?
O22 B11 K1 65.6(3) . 1_654 ?
O20 B11 K4 106.9(4) . 2_776 ?
O21 B11 K4 78.5(3) . 2_776 ?
O22 B11 K4 83.4(3) . 2_776 ?
K1 B11 K4 103.74(17) 1_654 2_776 ?
O24 B12 O23 120.8(5) . . ?
O24 B12 O22 119.4(5) . . ?
O23 B12 O22 119.7(5) . . ?
O24 B12 K4 57.3(3) . 1_455 ?
O23 B12 K4 80.5(3) . 1_455 ?
O22 B12 K4 133.4(4) . 1_455 ?
O26 B13 O24 109.2(4) . . ?
O26 B13 O21 109.4(4) . . ?
O24 B13 O21 110.5(4) . . ?
O26 B13 O25 113.4(4) . . ?
O24 B13 O25 105.9(4) . . ?
O21 B13 O25 108.3(4) . . ?
O26 B13 Na1 55.4(2) . . ?
O24 B13 Na1 118.9(4) . . ?
O21 B13 Na1 54.7(2) . . ?
O25 B13 Na1 135.0(4) . . ?
O26 B13 K4 119.2(3) . 1_455 ?
O24 B13 K4 53.4(3) . 1_455 ?
O21 B13 K4 131.4(3) . 1_455 ?
O25 B13 K4 53.4(2) . 1_455 ?
Na1 B13 K4 170.3(2) . 1_455 ?
O26 B14 O27 113.6(4) . . ?
O26 B14 O3 110.0(4) . . ?
O27 B14 O3 108.8(5) . . ?
O26 B14 O28 108.6(4) . . ?
O27 B14 O28 107.5(4) . . ?
O3 B14 O28 108.2(4) . . ?
O26 B14 Na1 55.7(2) . 2_766 ?
O27 B14 Na1 143.3(4) . 2_766 ?
O3 B14 Na1 56.8(3) . 2_766 ?
O28 B14 Na1 109.1(3) . 2_766 ?
O26 B14 K4 107.9(3) . . ?
O27 B14 K4 64.1(3) . . ?
O3 B14 K4 140.5(3) . . ?
O28 B14 K4 47.9(2) . . ?
Na1 B14 K4 149.8(2) 2_766 . ?
O25 B15 O29 122.1(6) . . ?
O25 B15 O27 120.7(5) . . ?
O29 B15 O27 117.2(6) . . ?
B1 O1 Na1 149.0(4) . 2_866 ?
B1 O1 K2 91.2(3) . . ?
Na1 O1 K2 81.60(13) 2_866 . ?
B1 O2 B2 119.6(4) . . ?
B1 O2 K2 102.2(3) . . ?
B2 O2 K2 135.9(3) . . ?
B2 O3 B14 119.2(4) . . ?
B2 O3 Na1 130.3(4) . 2_766 ?
B14 O3 Na1 93.4(3) . 2_766 ?
B2 O3 K2 96.7(3) . 1_455 ?
B14 O3 K2 132.5(3) . 1_455 ?
Na1 O3 K2 84.07(12) 2_766 1_455 ?
B2 O4 Al1 137.3(4) . . ?
B2 O4 K2 93.3(3) . 1_455 ?
Al1 O4 K2 118.52(19) . 1_455 ?
B2 O4 K1 118.0(4) . 2_667 ?
Al1 O4 K1 82.18(16) . 2_667 ?
K2 O4 K1 105.53(12) 1_455 2_667 ?
B4 O5 Al1 137.1(4) . 2_767 ?
B4 O5 K2 96.5(3) . 2_767 ?
Al1 O5 K2 126.42(18) 2_767 2_767 ?
B7 O6 Al1 158.4(5) . . ?
B7 O6 Na3 77.8(4) . . ?
Al1 O6 Na3 115.4(3) . . ?
B3 O7 Al1 124.1(4) . 2_667 ?
B3 O7 Na2 96.2(3) . 1_455 ?
Al1 O7 Na2 117.90(19) 2_667 1_455 ?
B3 O7 K1 118.4(3) . . ?
Al1 O7 K1 91.48(15) 2_667 . ?
Na2 O7 K1 109.70(14) 1_455 . ?
B3 O8 B4 120.6(4) . . ?
B3 O8 K2 140.7(3) . 2_767 ?
B4 O8 K2 97.2(3) . 2_767 ?
B3 O8 K3 104.8(3) . 2_767 ?
B4 O8 K3 69.6(3) . 2_767 ?
K2 O8 K3 97.74(12) 2_767 2_767 ?
B4 O9 B5 120.4(4) . . ?
B4 O9 Na2 119.0(3) . . ?
B5 O9 Na2 112.3(3) . . ?
B4 O9 K3 73.8(3) . 2_767 ?
B5 O9 K3 91.6(3) . 2_767 ?
Na2 O9 K3 134.04(14) . 2_767 ?
B3 O10 B5 116.4(4) . . ?
B3 O10 Na2 141.6(4) . 2_677 ?
B5 O10 Na2 94.8(3) . 2_677 ?
B3 O10 Na2 85.6(3) . 1_455 ?
B5 O10 Na2 132.2(3) . 1_455 ?
Na2 O10 Na2 89.41(13) 2_677 1_455 ?
B8 O11 B5 125.1(4) . . ?
B8 O11 Na2 134.9(3) . 2_677 ?
B5 O11 Na2 99.6(3) . 2_677 ?
B6 O12 B5 122.9(4) 1_455 . ?
B6 O12 K3 121.3(3) 1_455 2_767 ?
B5 O12 K3 110.3(3) . 2_767 ?
B6 O12 Na4 121.3(3) 1_455 2_767 ?
B5 O12 Na4 110.3(3) . 2_767 ?
K3 O12 Na4 0.00(8) 2_767 2_767 ?
B6 O12 Na4 87.4(3) 1_455 1_455 ?
B5 O12 Na4 124.9(3) . 1_455 ?
K3 O12 Na4 81.29(11) 2_767 1_455 ?
Na4 O12 Na4 81.29(11) 2_767 1_455 ?
B6 O12 K3 87.4(3) 1_455 1_455 ?
B5 O12 K3 124.9(3) . 1_455 ?
K3 O12 K3 81.29(11) 2_767 1_455 ?
Na4 O12 K3 81.29(11) 2_767 1_455 ?
Na4 O12 K3 0.00(8) 1_455 1_455 ?
B6 O13 B10 123.0(4) . . ?
B6 O13 Na2 112.6(3) . . ?
B10 O13 Na2 92.0(3) . . ?
B7 O14 B6 119.1(5) . . ?
B7 O14 Na4 124.3(4) . . ?
B6 O14 Na4 93.0(3) . . ?
B7 O15 B10 123.8(5) . . ?
B7 O15 Na3 99.3(4) . . ?
B10 O15 Na3 113.7(3) . . ?
B7 O15 K3 101.1(4) . 1_455 ?
B10 O15 K3 109.4(3) . 1_455 ?
Na3 O15 K3 107.86(16) . 1_455 ?
B7 O15 Na4 101.1(4) . 1_455 ?
B10 O15 Na4 109.4(3) . 1_455 ?
Na3 O15 Na4 107.86(16) . 1_455 ?
K3 O15 Na4 0.00(7) 1_455 1_455 ?
B8 O16 B10 124.0(4) . . ?
B8 O16 Na2 96.6(3) . . ?
B10 O16 Na2 104.3(3) . . ?
B8 O16 K3 105.6(3) . 1_455 ?
B10 O16 K3 93.8(3) . 1_455 ?
Na2 O16 K3 136.28(15) . 1_455 ?
B8 O17 B9 120.6(4) . . ?
B8 O17 K1 118.9(3) . 2_577 ?
B9 O17 K1 104.7(3) . 2_577 ?
B9 O18 B10 122.2(4) . . ?
B9 O18 K1 119.1(3) . 2_677 ?
B10 O18 K1 115.4(3) . 2_677 ?
B9 O18 Na3 104.0(3) . . ?
B10 O18 Na3 89.3(3) . . ?
K1 O18 Na3 94.43(12) 2_677 . ?
B9 O19 Al2 135.1(4) . . ?
B9 O19 K2 117.6(3) . 1_465 ?
Al2 O19 K2 93.18(15) . 1_465 ?
B9 O19 K1 84.3(3) . 2_577 ?
Al2 O19 K1 121.71(18) . 2_577 ?
K2 O19 K1 102.98(11) 1_465 2_577 ?
B11 O20 Al2 132.9(4) . 2_776 ?
B11 O20 K1 103.5(3) . 1_654 ?
Al2 O20 K1 123.24(18) 2_776 1_654 ?
B11 O21 B13 123.5(4) . . ?
B11 O21 Na1 107.1(3) . . ?
B13 O21 Na1 97.0(3) . . ?
B11 O21 K4 78.3(3) . 2_776 ?
B13 O21 K4 92.4(3) . 2_776 ?
Na1 O21 K4 163.60(15) . 2_776 ?
B11 O22 B12 120.5(4) . . ?
B11 O22 K1 89.7(3) . 1_654 ?
B12 O22 K1 146.5(3) . 1_654 ?
B12 O23 Al2 125.3(3) . 2_676 ?
B12 O23 Na1 118.1(3) . 1_455 ?
Al2 O23 Na1 116.61(18) 2_676 1_455 ?
B12 O23 K2 109.5(3) . 2_766 ?
Al2 O23 K2 84.97(15) 2_676 2_766 ?
Na1 O23 K2 74.95(11) 1_455 2_766 ?
B12 O24 B13 123.6(4) . . ?
B12 O24 K4 100.1(3) . 1_455 ?
B13 O24 K4 102.9(3) . 1_455 ?
B15 O25 B13 120.6(4) . . ?
B15 O25 K4 112.6(3) . 1_455 ?
B13 O25 K4 102.7(3) . 1_455 ?
B15 O25 K4 124.4(4) . 2_776 ?
B13 O25 K4 102.1(3) . 2_776 ?
K4 O25 K4 88.13(11) 1_455 2_776 ?
B13 O26 B14 122.0(4) . . ?
B13 O26 Na1 138.8(3) . 2_766 ?
B14 O26 Na1 95.9(3) . 2_766 ?
B13 O26 Na1 97.5(3) . . ?
B14 O26 Na1 93.7(3) . . ?
Na1 O26 Na1 95.28(13) 2_766 . ?
B15 O27 B14 123.0(5) . . ?
B15 O27 Na3 94.5(4) . . ?
B14 O27 Na3 133.3(4) . . ?
B15 O27 K4 95.5(4) . . ?
B14 O27 K4 91.9(3) . . ?
Na3 O27 K4 112.84(16) . . ?
B1 O28 B14 120.7(4) . . ?
B1 O28 Na1 119.9(4) . . ?
B14 O28 Na1 99.6(3) . . ?
B1 O28 K4 106.8(3) . . ?
B14 O28 K4 108.1(3) . . ?
Na1 O28 K4 99.46(14) . . ?
B15 O29 Al2 145.4(4) . . ?
B15 O29 Na3 88.9(4) . . ?
Al2 O29 Na3 112.5(2) . . ?
O20 K1 O17 155.79(12) 1_456 2_577 ?
O20 K1 O18 77.66(11) 1_456 2_677 ?
O17 K1 O18 126.24(11) 2_577 2_677 ?
O20 K1 O30A 94.5(8) 1_456 2_577 ?
O17 K1 O30A 88.1(7) 2_577 2_577 ?
O18 K1 O30A 77.6(6) 2_677 2_577 ?
O20 K1 O30B 111.5(3) 1_456 2_577 ?
O17 K1 O30B 68.9(3) 2_577 2_577 ?
O18 K1 O30B 90.2(3) 2_677 2_577 ?
O30A K1 O30B 19.2(6) 2_577 2_577 ?
O20 K1 O7 109.40(12) 1_456 . ?
O17 K1 O7 82.66(11) 2_577 . ?
O18 K1 O7 77.27(11) 2_677 . ?
O30A K1 O7 140.3(6) 2_577 . ?
O30B K1 O7 133.3(2) 2_577 . ?
O20 K1 O22 47.93(10) 1_456 1_456 ?
O17 K1 O22 107.89(11) 2_577 1_456 ?
O18 K1 O22 124.52(11) 2_677 1_456 ?
O30A K1 O22 94.5(6) 2_577 1_456 ?
O30B K1 O22 99.3(3) 2_577 1_456 ?
O7 K1 O22 125.06(12) . 1_456 ?
O20 K1 O19 110.57(11) 1_456 2_577 ?
O17 K1 O19 45.30(10) 2_577 2_577 ?
O18 K1 O19 165.37(11) 2_677 2_577 ?
O30A K1 O19 89.5(6) 2_577 2_577 ?
O30B K1 O19 75.6(3) 2_577 2_577 ?
O7 K1 O19 109.81(11) . 2_577 ?
O22 K1 O19 62.65(10) 1_456 2_577 ?
O20 K1 O4 69.72(12) 1_456 2_667 ?
O17 K1 O4 104.93(11) 2_577 2_667 ?
O18 K1 O4 101.41(11) 2_677 2_667 ?
O30A K1 O4 163.8(7) 2_577 2_667 ?
O30B K1 O4 168.2(3) 2_577 2_667 ?
O7 K1 O4 52.89(10) . 2_667 ?
O22 K1 O4 72.58(11) 1_456 2_667 ?
O19 K1 O4 92.91(10) 2_577 2_667 ?
O20 K1 B11 23.18(13) 1_456 1_456 ?
O17 K1 B11 132.61(13) 2_577 1_456 ?
O18 K1 B11 100.50(13) 2_677 1_456 ?
O30A K1 B11 95.6(7) 2_577 1_456 ?
O30B K1 B11 107.6(3) 2_577 1_456 ?
O7 K1 B11 118.86(13) . 1_456 ?
O22 K1 B11 24.76(12) 1_456 1_456 ?
O19 K1 B11 87.40(12) 2_577 1_456 ?
O4 K1 B11 68.61(13) 2_667 1_456 ?
O20 K1 O32A 73.8(2) 1_456 2_577 ?
O17 K1 O32A 102.9(2) 2_577 2_577 ?
O18 K1 O32A 83.0(3) 2_677 2_577 ?
O30A K1 O32A 22.9(7) 2_577 2_577 ?
O30B K1 O32A 37.7(3) 2_577 2_577 ?
O7 K1 O32A 158.6(3) . 2_577 ?
O22 K1 O32A 73.4(3) 1_456 2_577 ?
O19 K1 O32A 87.8(3) 2_577 2_577 ?
O4 K1 O32A 141.2(2) 2_667 2_577 ?
B11 K1 O32A 72.6(3) 1_456 2_577 ?
O20 K1 B9 133.03(14) 1_456 2_577 ?
O17 K1 B9 23.66(13) 2_577 2_577 ?
O18 K1 B9 144.72(13) 2_677 2_577 ?
O30A K1 B9 82.3(7) 2_577 2_577 ?
O30B K1 B9 64.5(3) 2_577 2_577 ?
O7 K1 B9 101.73(13) . 2_577 ?
O22 K1 B9 85.44(13) 1_456 2_577 ?
O19 K1 B9 23.33(12) 2_577 2_577 ?
O4 K1 B9 105.73(12) 2_667 2_577 ?
B11 K1 B9 110.11(15) 1_456 2_577 ?
O32A K1 B9 89.6(2) 2_577 2_577 ?
O8 K2 O2 126.18(11) 2_767 . ?
O8 K2 O5 49.84(10) 2_767 2_767 ?
O2 K2 O5 76.55(11) . 2_767 ?
O8 K2 O31B 101.0(6) 2_767 1_655 ?
O2 K2 O31B 75.5(6) . 1_655 ?
O5 K2 O31B 85.2(6) 2_767 1_655 ?
O8 K2 O3 117.97(11) 2_767 1_655 ?
O2 K2 O3 115.22(11) . 1_655 ?
O5 K2 O3 162.36(13) 2_767 1_655 ?
O31B K2 O3 85.3(6) 1_655 1_655 ?
O8 K2 O31A 86.2(3) 2_767 1_655 ?
O2 K2 O31A 87.5(2) . 1_655 ?
O5 K2 O31A 78.5(3) 2_767 1_655 ?
O31B K2 O31A 15.3(5) 1_655 1_655 ?
O3 K2 O31A 88.6(3) 1_655 1_655 ?
O8 K2 O4 70.65(11) 2_767 1_655 ?
O2 K2 O4 163.15(12) . 1_655 ?
O5 K2 O4 120.13(11) 2_767 1_655 ?
O31B K2 O4 102.1(6) 1_655 1_655 ?
O3 K2 O4 48.04(10) 1_655 1_655 ?
O31A K2 O4 93.4(2) 1_655 1_655 ?
O8 K2 O1 171.67(12) 2_767 . ?
O2 K2 O1 47.11(11) . . ?
O5 K2 O1 122.74(11) 2_767 . ?
O31B K2 O1 73.2(6) 1_655 . ?
O3 K2 O1 68.16(11) 1_655 . ?
O31A K2 O1 88.4(3) 1_655 . ?
O4 K2 O1 116.06(11) 1_655 . ?
O8 K2 O19 71.17(11) 2_767 1_645 ?
O2 K2 O19 94.72(11) . 1_645 ?
O5 K2 O19 76.36(11) 2_767 1_645 ?
O31B K2 O19 160.8(6) 1_655 1_645 ?
O3 K2 O19 113.89(12) 1_655 1_645 ?
O31A K2 O19 153.5(3) 1_655 1_645 ?
O4 K2 O19 91.97(12) 1_655 1_645 ?
O1 K2 O19 112.34(12) . 1_645 ?
O8 K2 B4 25.46(13) 2_767 2_767 ?
O2 K2 B4 100.84(14) . 2_767 ?
O5 K2 B4 24.37(13) 2_767 2_767 ?
O31B K2 B4 93.0(6) 1_655 2_767 ?
O3 K2 B4 142.06(14) 1_655 2_767 ?
O31A K2 B4 81.3(3) 1_655 2_767 ?
O4 K2 B4 95.92(13) 1_655 2_767 ?
O1 K2 B4 146.96(13) . 2_767 ?
O19 K2 B4 72.32(13) 1_645 2_767 ?
O8 K2 O23 123.17(11) 2_767 2_766 ?
O2 K2 O23 69.91(11) . 2_766 ?
O5 K2 O23 113.58(11) 2_767 2_766 ?
O31B K2 O23 134.4(6) 1_655 2_766 ?
O3 K2 O23 83.55(11) 1_655 2_766 ?
O31A K2 O23 149.8(3) 1_655 2_766 ?
O4 K2 O23 102.61(11) 1_655 2_766 ?
O1 K2 O23 61.59(11) . 2_766 ?
O19 K2 O23 52.35(9) 1_645 2_766 ?
B4 K2 O23 121.55(13) 2_767 2_766 ?
O8 K2 B2 94.20(14) 2_767 1_655 ?
O2 K2 B2 139.43(14) . 1_655 ?
O5 K2 B2 142.89(14) 2_767 1_655 ?
O31B K2 B2 94.9(6) 1_655 1_655 ?
O3 K2 B2 24.30(13) 1_655 1_655 ?
O31A K2 B2 92.0(2) 1_655 1_655 ?
O4 K2 B2 23.77(13) 1_655 1_655 ?
O1 K2 B2 92.32(14) . 1_655 ?
O19 K2 B2 103.02(14) 1_645 1_655 ?
B4 K2 B2 119.19(15) 2_767 1_655 ?
O23 K2 B2 92.64(14) 2_766 1_655 ?
O1W Na4 O1W 79.8(4) . 2_867 ?
O1W Na4 O15 84.7(3) . 1_655 ?
O1W Na4 O15 159.8(3) 2_867 1_655 ?
O1W Na4 O14 93.3(3) . . ?
O1W Na4 O14 50.6(3) 2_867 . ?
O15 Na4 O14 144.15(13) 1_655 . ?
O1W Na4 O30B 120.8(3) . 1_655 ?
O1W Na4 O30B 120.2(4) 2_867 1_655 ?
O15 Na4 O30B 79.0(3) 1_655 1_655 ?
O14 Na4 O30B 71.3(3) . 1_655 ?
O1W Na4 O12 69.4(3) . 2_767 ?
O1W Na4 O12 51.6(3) 2_867 2_767 ?
O15 Na4 O12 110.58(12) 1_655 2_767 ?
O14 Na4 O12 101.98(12) . 2_767 ?
O30B Na4 O12 167.4(3) 1_655 2_767 ?
O1W Na4 O12 50.3(3) . 1_655 ?
O1W Na4 O12 67.3(2) 2_867 1_655 ?
O15 Na4 O12 111.76(12) 1_655 1_655 ?
O14 Na4 O12 46.77(11) . 1_655 ?
O30B Na4 O12 84.5(3) 1_655 1_655 ?
O12 Na4 O12 98.71(11) 2_767 1_655 ?
O1W Na4 Na4 40.1(3) . 2_867 ?
O1W Na4 Na4 39.64(19) 2_867 2_867 ?
O15 Na4 Na4 123.68(12) 1_655 2_867 ?
O14 Na4 Na4 67.73(11) . 2_867 ?
O30B Na4 Na4 131.4(3) 1_655 2_867 ?
O12 Na4 Na4 50.58(9) 2_767 2_867 ?
O12 Na4 Na4 48.13(8) 1_655 2_867 ?
O1W Na4 K3 40.1(3) . 2_867 ?
O1W Na4 K3 39.64(19) 2_867 2_867 ?
O15 Na4 K3 123.68(12) 1_655 2_867 ?
O14 Na4 K3 67.73(11) . 2_867 ?
O30B Na4 K3 131.4(3) 1_655 2_867 ?
O12 Na4 K3 50.58(9) 2_767 2_867 ?
O12 Na4 K3 48.13(8) 1_655 2_867 ?
Na4 Na4 K3 0.00(7) 2_867 2_867 ?
O1W Na4 Na3 117.5(3) . 1_655 ?
O1W Na4 Na3 161.8(2) 2_867 1_655 ?
O15 Na4 Na3 33.45(9) 1_655 1_655 ?
O14 Na4 Na3 128.53(11) . 1_655 ?
O30B Na4 Na3 57.7(3) 1_655 1_655 ?
O12 Na4 Na3 126.40(9) 2_767 1_655 ?
O12 Na4 Na3 127.36(9) 1_655 1_655 ?
Na4 Na4 Na3 157.12(9) 2_867 1_655 ?
K3 Na4 Na3 157.12(9) 2_867 1_655 ?
O28 K4 O32B 71.3(7) . 1_655 ?
O28 K4 O25 107.75(12) . 1_655 ?
O32B K4 O25 77.5(9) 1_655 1_655 ?
O28 K4 O24 75.00(11) . 1_655 ?
O32B K4 O24 98.2(9) 1_655 1_655 ?
O25 K4 O24 47.31(11) 1_655 1_655 ?
O28 K4 O25 139.29(16) . 2_776 ?
O32B K4 O25 149.2(7) 1_655 2_776 ?
O25 K4 O25 91.88(11) 1_655 2_776 ?
O24 K4 O25 95.29(12) 1_655 2_776 ?
O28 K4 O32A 77.9(3) . 1_655 ?
O32B K4 O32A 21.0(8) 1_655 1_655 ?
O25 K4 O32A 94.0(3) 1_655 1_655 ?
O24 K4 O32A 119.1(3) 1_655 1_655 ?
O25 K4 O32A 137.3(3) 2_776 1_655 ?
O28 K4 O27 46.55(11) . . ?
O32B K4 O27 69.9(8) 1_655 . ?
O25 K4 O27 143.55(14) 1_655 . ?
O24 K4 O27 121.44(12) 1_655 . ?
O25 K4 O27 124.54(13) 2_776 . ?
O32A K4 O27 59.3(2) 1_655 . ?
O28 K4 B11 135.22(14) . 2_776 ?
O32B K4 B11 92.1(8) 1_655 2_776 ?
O25 K4 B11 108.67(14) 1_655 2_776 ?
O24 K4 B11 149.72(14) 1_655 2_776 ?
O25 K4 B11 63.62(13) 2_776 2_776 ?
O32A K4 B11 74.5(3) 1_655 2_776 ?
O27 K4 B11 88.84(13) . 2_776 ?
O28 K4 O21 137.79(12) . 2_776 ?
O32B K4 O21 115.2(8) 1_655 2_776 ?
O25 K4 O21 114.40(11) 1_655 2_776 ?
O24 K4 O21 138.17(12) 1_655 2_776 ?
O25 K4 O21 43.49(10) 2_776 2_776 ?
O32A K4 O21 96.6(3) 1_655 2_776 ?
O27 K4 O21 94.40(11) . 2_776 ?
B11 K4 O21 23.18(13) 2_776 2_776 ?
O28 K4 B1 22.12(13) . . ?
O32B K4 B1 54.3(7) 1_655 . ?
O25 K4 B1 88.94(14) 1_655 . ?
O24 K4 B1 67.78(13) 1_655 . ?
O25 K4 B1 155.62(17) 2_776 . ?
O32A K4 B1 66.8(3) 1_655 . ?
O27 K4 B1 58.95(13) . . ?
B11 K4 B1 138.48(17) 2_776 . ?
O21 K4 B1 152.93(14) 2_776 . ?
O28 K4 B12 82.11(13) . 1_655 ?
O32B K4 B12 120.7(9) 1_655 1_655 ?
O25 K4 B12 61.48(13) 1_655 1_655 ?
O24 K4 B12 22.65(12) 1_655 1_655 ?
O25 K4 B12 76.52(14) 2_776 1_655 ?
O32A K4 B12 141.5(3) 1_655 1_655 ?
O27 K4 B12 123.52(14) . 1_655 ?
B11 K4 B12 138.97(16) 2_776 1_655 ?
O21 K4 B12 119.87(14) 2_776 1_655 ?
B1 K4 B12 82.54(15) . 1_655 ?
O28 K4 B14 23.94(12) . . ?
O32B K4 B14 74.8(7) 1_655 . ?
O25 K4 B14 130.59(14) 1_655 . ?
O24 K4 B14 97.73(13) 1_655 . ?
O25 K4 B14 130.52(15) 2_776 . ?
O32A K4 B14 72.4(3) 1_655 . ?
O27 K4 B14 24.04(12) . . ?
B11 K4 B14 112.46(15) 2_776 . ?
O21 K4 B14 114.26(13) 2_776 . ?
B1 K4 B14 41.76(14) . . ?
B12 K4 B14 100.29(15) 1_655 . ?
O28 Na1 O1 103.60(16) . 2_866 ?
O28 Na1 O26 95.59(13) . 2_766 ?
O1 Na1 O26 69.22(14) 2_866 2_766 ?
O28 Na1 O3 148.31(15) . 2_766 ?
O1 Na1 O3 82.94(15) 2_866 2_766 ?
O26 Na1 O3 57.23(12) 2_766 2_766 ?
O28 Na1 O23 102.44(14) . 1_655 ?
O1 Na1 O23 80.91(15) 2_866 1_655 ?
O26 Na1 O23 148.04(15) 2_766 1_655 ?
O3 Na1 O23 109.22(14) 2_766 1_655 ?
O28 Na1 O21 88.45(14) . . ?
O1 Na1 O21 157.69(16) 2_866 . ?
O26 Na1 O21 128.99(14) 2_766 . ?
O3 Na1 O21 96.71(14) 2_766 . ?
O23 Na1 O21 78.16(13) 1_655 . ?
O28 Na1 O26 57.80(12) . . ?
O1 Na1 O26 146.96(16) 2_866 . ?
O26 Na1 O26 84.72(13) 2_766 . ?
O3 Na1 O26 100.14(13) 2_766 . ?
O23 Na1 O26 127.23(15) 1_655 . ?
O21 Na1 O26 55.20(12) . . ?
O28 Na1 B14 120.02(16) . 2_766 ?
O1 Na1 B14 79.27(16) 2_866 2_766 ?
O26 Na1 B14 28.40(14) 2_766 2_766 ?
O3 Na1 B14 29.75(14) 2_766 2_766 ?
O23 Na1 B14 136.20(16) 1_655 2_766 ?
O21 Na1 B14 111.15(16) . 2_766 ?
O26 Na1 B14 87.38(15) . 2_766 ?
O28 Na1 B13 73.40(15) . . ?
O1 Na1 B13 174.01(17) 2_866 . ?
O26 Na1 B13 105.65(15) 2_766 . ?
O3 Na1 B13 96.93(16) 2_766 . ?
O23 Na1 B13 104.70(15) 1_655 . ?
O21 Na1 B13 28.29(14) . . ?
O26 Na1 B13 27.13(13) . . ?
B14 Na1 B13 97.63(17) 2_766 . ?
O28 Na1 K2 154.46(12) . 2_866 ?
O1 Na1 K2 55.89(12) 2_866 2_866 ?
O26 Na1 K2 90.76(10) 2_766 2_866 ?
O3 Na1 K2 52.04(9) 2_766 2_866 ?
O23 Na1 K2 62.22(10) 1_655 2_866 ?
O21 Na1 K2 106.60(11) . 2_866 ?
O26 Na1 K2 147.65(11) . 2_866 ?
B14 Na1 K2 74.32(12) 2_766 2_866 ?
B13 Na1 K2 128.42(13) . 2_866 ?
O28 Na1 Na1 72.38(11) . 2_766 ?
O1 Na1 Na1 110.03(14) 2_866 2_766 ?
O26 Na1 Na1 43.36(9) 2_766 2_766 ?
O3 Na1 Na1 76.24(11) 2_766 2_766 ?
O23 Na1 Na1 168.58(14) 1_655 2_766 ?
O21 Na1 Na1 91.38(11) . 2_766 ?
O26 Na1 Na1 41.36(9) . 2_766 ?
B14 Na1 Na1 52.03(12) 2_766 2_766 ?
B13 Na1 Na1 64.24(12) . 2_766 ?
K2 Na1 Na1 126.25(9) 2_866 2_766 ?
O7 Na2 O11 100.88(15) 1_655 2_677 ?
O7 Na2 O10 127.13(16) 1_655 2_677 ?
O11 Na2 O10 58.71(13) 2_677 2_677 ?
O7 Na2 O16 139.17(16) 1_655 . ?
O11 Na2 O16 110.66(14) 2_677 . ?
O10 Na2 O16 92.02(14) 2_677 . ?
O7 Na2 O9 89.29(14) 1_655 . ?
O11 Na2 O9 79.93(13) 2_677 . ?
O10 Na2 O9 127.14(14) 2_677 . ?
O16 Na2 O9 72.04(13) . . ?
O7 Na2 O10 56.61(12) 1_655 1_655 ?
O11 Na2 O10 120.83(15) 2_677 1_655 ?
O10 Na2 O10 90.59(13) 2_677 1_655 ?
O16 Na2 O10 120.47(15) . 1_655 ?
O9 Na2 O10 141.28(14) . 1_655 ?
O7 Na2 O13 111.85(14) 1_655 . ?
O11 Na2 O13 142.21(14) 2_677 . ?
O10 Na2 O13 85.89(13) 2_677 . ?
O16 Na2 O13 53.37(12) . . ?
O9 Na2 O13 117.64(14) . . ?
O10 Na2 O13 67.57(12) 1_655 . ?
O7 Na2 B3 28.15(15) 1_655 1_655 ?
O11 Na2 B3 116.09(18) 2_677 1_655 ?
O10 Na2 B3 112.78(17) 2_677 1_655 ?
O16 Na2 B3 133.23(18) . 1_655 ?
O9 Na2 B3 114.46(16) . 1_655 ?
O10 Na2 B3 28.74(14) 1_655 1_655 ?
O13 Na2 B3 88.14(16) . 1_655 ?
O7 Na2 B5 119.36(17) 1_655 2_677 ?
O11 Na2 B5 28.95(14) 2_677 2_677 ?
O10 Na2 B5 30.03(14) 2_677 2_677 ?
O16 Na2 B5 100.26(15) . 2_677 ?
O9 Na2 B5 102.11(15) . 2_677 ?
O10 Na2 B5 110.22(16) 1_655 2_677 ?
O13 Na2 B5 114.05(15) . 2_677 ?
B3 Na2 B5 121.29(19) 1_655 2_677 ?
O7 Na2 Al1 26.00(9) 1_655 2_767 ?
O11 Na2 Al1 104.05(11) 2_677 2_767 ?
O10 Na2 Al1 150.21(13) 2_677 2_767 ?
O16 Na2 Al1 117.58(12) . 2_767 ?
O9 Na2 Al1 64.99(9) . 2_767 ?
O10 Na2 Al1 77.72(9) 1_655 2_767 ?
O13 Na2 Al1 113.68(10) . 2_767 ?
B3 Na2 Al1 49.57(12) 1_655 2_767 ?
B5 Na2 Al1 130.73(13) 2_677 2_767 ?
O7 Na2 Na2 90.84(12) 1_655 2_777 ?
O11 Na2 Na2 90.91(13) 2_677 2_777 ?
O10 Na2 Na2 46.93(10) 2_677 2_777 ?
O16 Na2 Na2 113.25(13) . 2_777 ?
O9 Na2 Na2 170.69(15) . 2_777 ?
O10 Na2 Na2 43.66(9) 1_655 2_777 ?
O13 Na2 Na2 70.84(10) . 2_777 ?
B3 Na2 Na2 68.09(14) 1_655 2_777 ?
B5 Na2 Na2 69.80(13) 2_677 2_777 ?
Al1 Na2 Na2 116.34(9) 2_767 2_777 ?
O7 Na2 K1 39.80(10) 1_655 1_655 ?
O11 Na2 K1 61.13(10) 2_677 1_655 ?
O10 Na2 K1 100.20(11) 2_677 1_655 ?
O16 Na2 K1 156.60(12) . 1_655 ?
O9 Na2 K1 84.71(10) . 1_655 ?
O10 Na2 K1 79.59(10) 1_655 1_655 ?
O13 Na2 K1 146.71(10) . 1_655 ?
B3 Na2 K1 59.20(13) 1_655 1_655 ?
B5 Na2 K1 81.69(12) 2_677 1_655 ?
Al1 Na2 K1 51.05(4) 2_767 1_655 ?
Na2 Na2 K1 89.44(8) 2_777 1_655 ?
O27 Na3 O15 172.20(18) . . ?
O27 Na3 O29 56.05(14) . . ?
O15 Na3 O29 131.50(16) . . ?
O27 Na3 O31A 94.3(3) . . ?
O15 Na3 O31A 85.1(3) . . ?
O29 Na3 O31A 84.9(3) . . ?
O27 Na3 O32A 75.5(3) . 1_655 ?
O15 Na3 O32A 103.6(3) . 1_655 ?
O29 Na3 O32A 97.4(3) . 1_655 ?
O31A Na3 O32A 165.5(5) . 1_655 ?
O27 Na3 O31B 80.7(6) . . ?
O15 Na3 O31B 99.4(6) . . ?
O29 Na3 O31B 72.5(6) . . ?
O31A Na3 O31B 14.8(6) . . ?
O32A Na3 O31B 155.7(6) 1_655 . ?
O27 Na3 O30A 102.1(7) . 1_655 ?
O15 Na3 O30A 76.8(6) . 1_655 ?
O29 Na3 O30A 115.2(6) . 1_655 ?
O31A Na3 O30A 159.0(6) . 1_655 ?
O32A Na3 O30A 26.8(6) 1_655 1_655 ?
O31B Na3 O30A 172.2(8) . 1_655 ?
O27 Na3 O6 122.94(17) . . ?
O15 Na3 O6 49.31(14) . . ?
O29 Na3 O6 173.41(18) . . ?
O31A Na3 O6 88.8(3) . . ?
O32A Na3 O6 88.3(3) 1_655 . ?
O31B Na3 O6 101.0(6) . . ?
O30A Na3 O6 71.4(6) 1_655 . ?
O27 Na3 O18 137.02(16) . . ?
O15 Na3 O18 50.45(12) . . ?
O29 Na3 O18 85.87(14) . . ?
O31A Na3 O18 102.0(3) . . ?
O32A Na3 O18 92.5(4) 1_655 . ?
O31B Na3 O18 108.3(6) . . ?
O30A Na3 O18 74.7(6) 1_655 . ?
O6 Na3 O18 97.17(13) . . ?
O27 Na3 Na4 138.90(15) . 1_455 ?
O15 Na3 Na4 38.69(10) . 1_455 ?
O29 Na3 Na4 119.98(13) . 1_455 ?
O31A Na3 Na4 47.0(3) . 1_455 ?
O32A Na3 Na4 138.7(3) 1_655 1_455 ?
O31B Na3 Na4 61.7(6) . 1_455 ?
O30A Na3 Na4 113.2(6) 1_655 1_455 ?
O6 Na3 Na4 55.75(12) . 1_455 ?
O18 Na3 Na4 74.77(9) . 1_455 ?
O27 Na3 K3 138.90(15) . 1_455 ?
O15 Na3 K3 38.69(10) . 1_455 ?
O29 Na3 K3 119.98(13) . 1_455 ?
O31A Na3 K3 47.0(3) . 1_455 ?
O32A Na3 K3 138.7(3) 1_655 1_455 ?
O31B Na3 K3 61.7(6) . 1_455 ?
O30A Na3 K3 113.2(6) 1_655 1_455 ?
O6 Na3 K3 55.75(12) . 1_455 ?
O18 Na3 K3 74.77(9) . 1_455 ?
Na4 Na3 K3 0.00(6) 1_455 1_455 ?
O27 Na3 K2 74.01(13) . 1_455 ?
O15 Na3 K2 100.75(12) . 1_455 ?
O29 Na3 K2 102.33(12) . 1_455 ?
O31A Na3 K2 41.5(3) . 1_455 ?
O32A Na3 K2 124.4(4) 1_655 1_455 ?
O31B Na3 K2 41.8(6) . 1_455 ?
O30A Na3 K2 131.7(5) 1_655 1_455 ?
O6 Na3 K2 71.59(11) . 1_455 ?
O18 Na3 K2 139.88(11) . 1_455 ?
Na4 Na3 K2 67.09(5) 1_455 1_455 ?
K3 Na3 K2 67.09(5) 1_455 1_455 ?
O30A C1 O31B 168(2) . . ?
O30A C1 O32A 71.7(19) . . ?
O31B C1 O32A 110.4(18) . . ?
O30A C1 O31A 138(2) . . ?
O31B C1 O31A 37.0(14) . . ?
O32A C1 O31A 146.9(13) . . ?
O30A C1 O30B 47.7(18) . . ?
O31B C1 O30B 134.4(18) . . ?
O32A C1 O30B 114.3(12) . . ?
O31A C1 O30B 98.8(10) . . ?
O30A C1 O32B 124(3) . . ?
O31B C1 O32B 58(2) . . ?
O32A C1 O32B 52.8(17) . . ?
O31A C1 O32B 95(2) . . ?
O30B C1 O32B 160.8(19) . . ?
O30A C1 K3 79(2) . 1_455 ?
O31B C1 K3 95.2(16) . 1_455 ?
O32A C1 K3 147.0(10) . 1_455 ?
O31A C1 K3 59.3(7) . 1_455 ?
O30B C1 K3 48.7(6) . 1_455 ?
O32B C1 K3 150.1(18) . 1_455 ?
C1 O30A K1 122.5(18) . 2_577 ?
C1 O30A Na3 118(2) . 1_455 ?
K1 O30A Na3 94.2(9) 2_577 1_455 ?
C1 O30B Na4 111.7(7) . 1_455 ?
C1 O30B K3 111.7(7) . 1_455 ?
Na4 O30B K3 0.00(11) 1_455 1_455 ?
C1 O30B K1 111.1(7) . 2_577 ?
Na4 O30B K1 137.0(4) 1_455 2_577 ?
K3 O30B K1 137.0(4) 1_455 2_577 ?
C1 O31A Na3 124.0(8) . . ?
C1 O31A K2 125.0(8) . 1_455 ?
Na3 O31A K2 102.6(4) . 1_455 ?
C1 O31A K3 100.1(8) . 1_455 ?
Na3 O31A K3 95.6(4) . 1_455 ?
K2 O31A K3 102.8(4) 1_455 1_455 ?
C1 O31B K2 137.8(18) . 1_455 ?
C1 O31B Na3 110.1(18) . . ?
K2 O31B Na3 96.0(9) 1_455 . ?
C1 O32A Na3 125.3(11) . 1_455 ?
C1 O32A K4 127.4(11) . 1_455 ?
Na3 O32A K4 105.2(4) 1_455 1_455 ?
C1 O32A K1 90.0(9) . 2_577 ?
Na3 O32A K1 88.1(5) 1_455 2_577 ?
K4 O32A K1 106.6(4) 1_455 2_577 ?
C1 O32B K4 144(2) . 1_455 ?
Na4 O1W K3 100.2(4) . 2_867 ?
Na4 O1W Na4 100.2(4) . 2_867 ?
K3 O1W Na4 0.00(9) 2_867 2_867 ?

_refine_diff_density_max         1.549
_refine_diff_density_min         -1.586
_refine_diff_density_rms         0.116

_shelxl_version_number           2013-2

