# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

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#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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#  data retrieval see:
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#  from this site to visualise CIF-encoded structures and 
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data_Compound(1)_PaperII

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?


_chemical_formula_moiety         '(NH4)8(N2C3H12)(V12B18O60H6) 5.24 H2O '


_chemical_formula_sum            'C3 H60.48 B18 N10 O65.24 V12'
_chemical_formula_weight         2086.84

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'
V V 0.3005 0.5294 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'




loop_
_symmetry_equiv_pos_as_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                   19.5778(19)
_cell_length_b                   18.3702(17)
_cell_length_c                   19.5431(19)



_cell_angle_alpha                90.00
_cell_angle_beta                 93.406(2)
_cell_angle_gamma                90.00
_cell_volume                     7016.2(12)
_cell_formula_units_Z            4



_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       Polyhedron
_exptl_crystal_colour            red



_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.935
_exptl_crystal_density_method    'not measured'



_exptl_crystal_F_000             3975.7
_exptl_absorpt_coefficient_mu    1.647
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.694
_exptl_absorpt_correction_T_max  0.781



_exptl_absorpt_process_details   'SADABS Bruker'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a



_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?



_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            23524
_diffrn_reflns_av_R_equivalents  0.0445



_diffrn_reflns_av_sigmaI/netI    0.0446
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -24



_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.52
_diffrn_reflns_theta_max         26.00
_reflns_number_total             6904
_reflns_number_gt                5570
_reflns_threshold_expression     >2sigma(I)




_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'



_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 



 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 



 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;




_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1331P)²+34.4671P] where P=(Fo²+2Fc²)/3'



_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   ?
_refine_ls_hydrogen_treatment    ?
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?



_refine_ls_number_reflns         6904
_refine_ls_number_parameters     528
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_gt           0.0638
_refine_ls_wR_factor_ref         0.2119



_refine_ls_wR_factor_gt          0.2038
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.072
_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_symmetry_multiplicity



_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group



















































V1 V 0.31462(5) 0.58050(5) 0.08453(5) 0.0223(2) Uani 1 1 d . . .
V2 V 0.40954(5) 0.70807(5) 0.08299(5) 0.0237(2) Uani 1 1 d . . .
V3 V 0.41367(5) 0.85530(5) 0.01807(5) 0.0239(2) Uani 1 1 d . . .
V4 V 0.31443(5) 0.87136(5) 0.12894(5) 0.0214(2) Uani 1 1 d . . .
V5 V 0.16868(5) 0.82866(5) 0.15481(5) 0.0234(2) Uani 1 1 d . . .
V6 V 0.24927(5) 0.69078(5) 0.17359(5) 0.0234(2) Uani 1 1 d . . .
B1 B 0.5364(3) 0.6215(4) -0.0255(4) 0.0286(14) Uani 1 1 d . . .
B2 B 0.4124(3) 0.5964(3) -0.0344(3) 0.0236(13) Uani 1 1 d . . .
B3 B 0.3029(3) 0.5328(3) -0.0677(3) 0.0248(13) Uani 1 1 d . . .
B4 B 0.2214(4) 0.4289(4) -0.0919(4) 0.0346(16) Uani 1 1 d . . .
B5 B 0.1594(3) 0.5685(3) 0.1070(3) 0.0244(13) Uani 1 1 d . . .
B6 B 0.0998(4) 0.5733(4) 0.2152(3) 0.0273(14) Uani 1 1 d . . .
B7 B 0.0423(3) 0.7801(3) 0.0652(3) 0.0237(13) Uani 1 1 d . . .
B8 B 0.0935(3) 0.6800(3) 0.1377(3) 0.0228(13) Uani 1 1 d . . .
B9 B 0.1941(3) 0.5209(3) -0.0057(3) 0.0248(13) Uani 1 1 d . . .
O1 O 0.3841(2) 0.6217(2) 0.02985(19) 0.0252(8) Uani 1 1 d . . .
O2 O 0.3339(2) 0.6715(2) 0.1321(2) 0.0269(9) Uani 1 1 d . . .
O3 O 0.4790(2) 0.6886(2) 0.1286(2) 0.0393(11) Uani 1 1 d . . .
O4 O 0.4328(2) 0.7544(2) -0.00208(19) 0.0260(8) Uani 1 1 d . . .
O5 O 0.3858(2) 0.8078(2) 0.1003(2) 0.0266(9) Uani 1 1 d . . .
O6 O 0.39254(19) 0.8749(2) -0.0825(2) 0.0245(8) Uani 1 1 d . . .
O7 O 0.3389(2) 0.9164(2) 0.0426(2) 0.0287(9) Uani 1 1 d . . .
O8 O 0.22011(19) 0.9037(2) 0.1092(2) 0.0262(8) Uani 1 1 d . . .
O9 O 0.2627(2) 0.7939(2) 0.1682(2) 0.0262(9) Uani 1 1 d . . .
O10 O 0.0911(2) 0.8415(2) 0.08535(19) 0.0246(8) Uani 1 1 d . . .
O11 O 0.1552(2) 0.7239(2) 0.1533(2) 0.0252(8) Uani 1 1 d . . .
O12 O 0.22644(19) 0.6041(2) 0.11855(19) 0.0238(8) Uani 1 1 d . . .
O13 O 0.2697(2) 0.5347(2) 0.0005(2) 0.0259(8) Uani 1 1 d . . .
O14 O 0.3765(2) 0.5314(2) -0.0596(2) 0.0267(9) Uani 1 1 d . . .
O15 O 0.2802(2) 0.4649(2) -0.1053(2) 0.0316(9) Uani 1 1 d . . .
O16 O 0.2026(3) 0.3661(3) -0.1266(3) 0.0515(14) Uani 1 1 d . . .
H16 H 0.2288 0.3588 -0.1571 0.077 Uiso 1 1 calc R . .
O17 O 0.1794(2) 0.4532(2) -0.0462(2) 0.0337(10) Uani 1 1 d . . .
O18 O 0.4847(2) 0.5749(2) -0.0204(2) 0.0284(9) Uani 1 1 d . . .
O19 O 0.6026(2) 0.6007(3) -0.0091(3) 0.0504(13) Uani 1 1 d . . .
H19 H 0.6054 0.5562 -0.0109 0.076 Uiso 1 1 calc R . .
O20 O 0.1646(2) 0.5097(2) 0.0590(2) 0.0277(9) Uani 1 1 d . . .
O21 O 0.1393(2) 0.5366(2) 0.1722(2) 0.0323(10) Uani 1 1 d . . .
O22 O 0.0740(2) 0.6406(2) 0.1996(2) 0.0312(9) Uani 1 1 d . . .
O23 O 0.0842(3) 0.5432(3) 0.2770(2) 0.0482(13) Uani 1 1 d . . .
H23 H 0.0660 0.5034 0.2702 0.072 Uiso 1 1 calc R . .
O24 O 0.0366(2) 0.7271(2) 0.1178(2) 0.0248(8) Uani 1 1 d . . .
O25 O 0.1453(2) 0.8613(2) 0.2271(2) 0.0368(10) Uani 1 1 d . . .
O26 O -0.0269(2) 0.8090(2) 0.0490(2) 0.0323(10) Uani 1 1 d . . .
O27 O 0.3458(2) 0.9211(2) 0.1917(2) 0.0344(10) Uani 1 1 d . . .
O28 O 0.4844(2) 0.8994(2) 0.0360(2) 0.0349(10) Uani 1 1 d . . .
O29 O 0.3481(2) 0.5149(2) 0.1312(2) 0.0328(10) Uani 1 1 d . . .
O30 O 0.2582(2) 0.6655(2) 0.2530(2) 0.0377(10) Uani 1 1 d . . .
O100 O 0.2500 0.7500 0.0000 0.094(7) Uani 0.50 2 d SP . .
N1 N 0.4971(4) 0.4707(4) 0.8733(3) 0.0574(18) Uani 1 1 d . . .
H1A H 0.4948 0.4974 0.9111 0.086 Uiso 1 1 calc R . .
H1B H 0.5358 0.4452 0.8756 0.086 Uiso 1 1 calc R . .
H1C H 0.4615 0.4405 0.8696 0.086 Uiso 1 1 calc R . .
C1 C 0.5000 0.4749(9) 0.7500 0.086(5) Uani 1 2 d S . .
H1D H 0.4600 0.4438 0.7448 0.103 Uiso 0.50 1 calc PR . .
H1E H 0.5400 0.4438 0.7552 0.103 Uiso 0.50 1 calc PR . .
C2 C 0.4956(6) 0.5190(6) 0.8130(5) 0.072(3) Uani 1 1 d . . .
H2A H 0.5338 0.5527 0.8172 0.087 Uiso 1 1 calc R . .
H2B H 0.4536 0.5470 0.8103 0.087 Uiso 1 1 calc R . .
O32W O 0.3246(9) 0.3528(8) 0.1240(8) 0.083(4) Uani 0.50 1 d P . .
O33W O 0.2689(15) 0.3802(14) 0.0847(19) 0.148(11) Uani 0.40 1 d P . .
O34W O 0.1489(14) 0.3454(16) 0.1564(14) 0.080(7) Uani 0.27 1 d PU . .
O35W O 0.1133(12) 0.3796(11) 0.104(2) 0.165(15) Uani 0.40 1 d P . .
O36W O 0.1744(15) 0.3667(10) 0.0918(11) 0.073(7) Uani 0.30 1 d P . .
N4 N 0.9185(4) 0.7293(4) 0.1852(4) 0.075(2) Uani 1 1 d . . .
N2 N 0.0388(4) 0.5453(4) 0.4099(3) 0.0551(17) Uani 1 1 d . . .
N3 N 0.2695(3) 0.4975(4) 0.2488(3) 0.0507(16) Uani 1 1 d . . .
N5 N 0.3783(6) 0.3773(8) 0.8474(7) 0.136(5) Uani 1 1 d . . .
O31W O 0.8739(12) 0.7101(11) 0.0186(10) 0.135(8) Uani 0.50 1 d P . .


_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



























V1 O29 1.625(4) . ?
V1 O1 1.933(4) . ?
V1 O12 1.936(4) . ?
V1 O2 1.939(4) . ?
V1 O13 2.001(4) . ?
V1 V2 2.9922(14) . ?
V1 V6 3.0057(13) . ?
V2 O3 1.620(5) . ?
V2 O5 1.924(4) . ?
V2 O2 1.932(4) . ?
V2 O1 1.946(4) . ?
V2 O4 1.946(4) . ?
V2 V3 2.9904(14) . ?
V3 O28 1.625(4) . ?
V3 O7 1.928(4) . ?
V3 O5 1.935(4) . ?
V3 O4 1.936(4) . ?
V3 O6 2.017(4) . ?
V3 V4 3.0094(13) . ?
V4 O27 1.621(4) . ?
V4 O5 1.930(4) . ?
V4 O9 1.932(4) . ?
V4 O8 1.956(4) . ?
V4 O7 1.964(4) . ?
V4 V5 3.0305(13) . ?
V5 O25 1.625(4) . ?
V5 O11 1.942(4) . ?
V5 O9 1.951(4) . ?
V5 O8 1.953(4) . ?
V5 O10 1.990(4) . ?
V5 V6 2.9952(13) . ?
V6 O30 1.620(4) . ?
V6 O9 1.916(4) . ?
V6 O2 1.921(4) . ?
V6 O11 1.958(4) . ?
V6 O12 1.958(4) . ?
B1 O18 1.335(8) . ?
B1 O26 1.367(8) 7_565 ?
B1 O19 1.371(8) . ?
B2 O14 1.457(7) . ?
B2 O1 1.477(7) . ?
B2 O18 1.478(7) . ?
B2 O10 1.514(7) 7_565 ?
B3 O14 1.440(8) . ?
B3 O8 1.476(7) 7_565 ?
B3 O15 1.500(7) . ?
B3 O13 1.519(7) . ?
B4 O17 1.326(9) . ?
B4 O15 1.366(9) . ?
B4 O16 1.379(9) . ?
B5 O20 1.439(7) . ?
B5 O12 1.472(8) . ?
B5 O21 1.477(7) . ?
B5 O6 1.512(7) 7_565 ?
B6 O21 1.356(8) . ?
B6 O22 1.363(8) . ?
B6 O23 1.378(8) . ?
B7 O24 1.425(7) . ?
B7 O26 1.473(8) . ?
B7 O4 1.494(7) 7_565 ?
B7 O10 1.515(8) . ?
B8 O24 1.445(7) . ?
B8 O11 1.470(8) . ?
B8 O22 1.480(7) . ?
B8 O6 1.513(7) 7_565 ?
B9 O20 1.434(7) . ?
B9 O7 1.486(7) 7_565 ?
B9 O17 1.493(7) . ?
B9 O13 1.498(8) . ?
O4 B7 1.494(7) 7_565 ?
O6 B5 1.512(7) 7_565 ?
O6 B8 1.513(7) 7_565 ?
O7 B9 1.486(7) 7_565 ?
O8 B3 1.476(7) 7_565 ?
O10 B2 1.514(7) 7_565 ?
O16 H16 0.8200 . ?
O19 H19 0.8200 . ?
O23 H23 0.8200 . ?
O26 B1 1.367(8) 7_565 ?
N1 C2 1.474(11) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
C1 C2 1.480(13) . ?
C1 C2 1.480(13) 2_656 ?
C1 H1D 0.9700 . ?
C1 H1E 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
O32W O33W 1.39(3) . ?
O34W O35W 1.36(3) . ?
O34W O36W 1.44(3) . ?
O35W O36W 1.25(3) . ?




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





























































































O29 V1 O1 109.1(2) . . ?
O29 V1 O12 108.18(19) . . ?
O1 V1 O12 140.65(17) . . ?
O29 V1 O2 108.1(2) . . ?
O1 V1 O2 78.71(16) . . ?
O12 V1 O2 78.13(16) . . ?
O29 V1 O13 106.9(2) . . ?
O1 V1 O13 90.04(16) . . ?
O12 V1 O13 91.05(16) . . ?
O2 V1 O13 145.02(17) . . ?
O29 V1 V2 110.88(17) . . ?
O1 V1 V2 39.67(11) . . ?
O12 V1 V2 113.26(12) . . ?
O2 V1 V2 39.29(11) . . ?
O13 V1 V2 124.35(11) . . ?
O29 V1 V6 110.28(16) . . ?
O1 V1 V6 113.21(12) . . ?
O12 V1 V6 39.73(11) . . ?
O2 V1 V6 38.64(11) . . ?
O13 V1 V6 125.22(12) . . ?
V2 V1 V6 76.35(3) . . ?
O3 V2 O5 108.5(2) . . ?
O3 V2 O2 107.0(2) . . ?
O5 V2 O2 92.49(17) . . ?
O3 V2 O1 107.1(2) . . ?
O5 V2 O1 144.42(18) . . ?
O2 V2 O1 78.58(16) . . ?
O3 V2 O4 109.6(2) . . ?
O5 V2 O4 78.74(16) . . ?
O2 V2 O4 143.29(18) . . ?
O1 V2 O4 88.09(16) . . ?
O3 V2 V3 112.93(17) . . ?
O5 V2 V3 39.33(12) . . ?
O2 V2 V3 124.46(12) . . ?
O1 V2 V3 121.60(12) . . ?
O4 V2 V3 39.49(11) . . ?
O3 V2 V1 108.86(17) . . ?
O5 V2 V1 125.95(13) . . ?
O2 V2 V1 39.48(12) . . ?
O1 V2 V1 39.35(11) . . ?
O4 V2 V1 121.89(13) . . ?
V3 V2 V1 138.16(4) . . ?
O28 V3 O7 107.8(2) . . ?
O28 V3 O5 109.0(2) . . ?
O7 V3 O5 78.51(16) . . ?
O28 V3 O4 110.4(2) . . ?
O7 V3 O4 140.11(18) . . ?
O5 V3 O4 78.72(16) . . ?
O28 V3 O6 104.1(2) . . ?
O7 V3 O6 91.37(17) . . ?
O5 V3 O6 146.92(17) . . ?
O4 V3 O6 90.19(16) . . ?
O28 V3 V2 113.79(17) . . ?
O7 V3 V2 112.42(12) . . ?
O5 V3 V2 39.07(11) . . ?
O4 V3 V2 39.73(11) . . ?
O6 V3 V2 124.44(11) . . ?
O28 V3 V4 112.00(16) . . ?
O7 V3 V4 39.80(12) . . ?
O5 V3 V4 38.80(11) . . ?
O4 V3 V4 112.42(12) . . ?
O6 V3 V4 125.49(12) . . ?
V2 V3 V4 75.43(3) . . ?
O27 V4 O5 108.2(2) . . ?
O27 V4 O9 107.3(2) . . ?
O5 V4 O9 94.32(17) . . ?
O27 V4 O8 106.7(2) . . ?
O5 V4 O8 144.89(17) . . ?
O9 V4 O8 77.94(17) . . ?
O27 V4 O7 108.2(2) . . ?
O5 V4 O7 77.76(16) . . ?
O9 V4 O7 144.33(18) . . ?
O8 V4 O7 88.77(17) . . ?
O27 V4 V3 111.65(16) . . ?
O5 V4 V3 38.92(12) . . ?
O9 V4 V3 126.17(12) . . ?
O8 V4 V3 122.03(12) . . ?
O7 V4 V3 38.92(12) . . ?
O27 V4 V5 109.70(16) . . ?
O5 V4 V5 126.65(12) . . ?
O9 V4 V5 38.93(12) . . ?
O8 V4 V5 39.14(11) . . ?
O7 V4 V5 122.18(13) . . ?
V3 V4 V5 138.53(4) . . ?
O25 V5 O11 109.5(2) . . ?
O25 V5 O9 108.4(2) . . ?
O11 V5 O9 78.70(16) . . ?
O25 V5 O8 108.4(2) . . ?
O11 V5 O8 139.97(17) . . ?
O9 V5 O8 77.57(16) . . ?
O25 V5 O10 107.9(2) . . ?
O11 V5 O10 90.54(16) . . ?
O9 V5 O10 143.74(16) . . ?
O8 V5 O10 89.92(16) . . ?
O25 V5 V6 112.24(17) . . ?
O11 V5 V6 40.01(12) . . ?
O9 V5 V6 38.83(12) . . ?
O8 V5 V6 111.77(12) . . ?
O10 V5 V6 123.98(12) . . ?
O25 V5 V4 111.46(18) . . ?
O11 V5 V4 112.48(12) . . ?
O9 V5 V4 38.48(11) . . ?
O8 V5 V4 39.21(12) . . ?
O10 V5 V4 122.93(12) . . ?
V6 V5 V4 75.23(3) . . ?
O30 V6 O9 109.2(2) . . ?
O30 V6 O2 107.8(2) . . ?
O9 V6 O2 91.97(17) . . ?
O30 V6 O11 109.2(2) . . ?
O9 V6 O11 79.17(16) . . ?
O2 V6 O11 142.81(17) . . ?
O30 V6 O12 107.6(2) . . ?
O9 V6 O12 143.26(17) . . ?
O2 V6 O12 78.04(16) . . ?
O11 V6 O12 87.72(16) . . ?
O30 V6 V5 112.68(17) . . ?
O9 V6 V5 39.67(12) . . ?
O2 V6 V5 124.43(12) . . ?
O11 V6 V5 39.64(11) . . ?
O12 V6 V5 121.25(12) . . ?
O30 V6 V1 109.68(17) . . ?
O9 V6 V1 124.77(13) . . ?
O2 V6 V1 39.09(12) . . ?
O11 V6 V1 121.32(12) . . ?
O12 V6 V1 39.20(11) . . ?
V5 V6 V1 137.58(4) . . ?
O18 B1 O26 122.4(6) . 7_565 ?
O18 B1 O19 121.0(6) . . ?
O26 B1 O19 116.6(6) 7_565 . ?
O14 B2 O1 110.3(5) . . ?
O14 B2 O18 106.3(4) . . ?
O1 B2 O18 109.3(5) . . ?
O14 B2 O10 113.1(5) . 7_565 ?
O1 B2 O10 108.5(4) . 7_565 ?
O18 B2 O10 109.1(4) . 7_565 ?
O14 B3 O8 110.2(5) . 7_565 ?
O14 B3 O15 107.8(5) . . ?
O8 B3 O15 108.4(5) 7_565 . ?
O14 B3 O13 112.4(5) . . ?
O8 B3 O13 109.4(5) 7_565 . ?
O15 B3 O13 108.6(4) . . ?
O17 B4 O15 122.0(6) . . ?
O17 B4 O16 117.0(6) . . ?
O15 B4 O16 121.0(6) . . ?
O20 B5 O12 109.6(5) . . ?
O20 B5 O21 107.3(5) . . ?
O12 B5 O21 109.0(5) . . ?
O20 B5 O6 112.5(5) . 7_565 ?
O12 B5 O6 108.6(4) . 7_565 ?
O21 B5 O6 109.7(5) . 7_565 ?
O21 B6 O22 122.0(5) . . ?
O21 B6 O23 120.5(5) . . ?
O22 B6 O23 117.5(5) . . ?
O24 B7 O26 106.9(4) . . ?
O24 B7 O4 110.5(5) . 7_565 ?
O26 B7 O4 108.4(5) . 7_565 ?
O24 B7 O10 113.4(5) . . ?
O26 B7 O10 110.2(5) . . ?
O4 B7 O10 107.4(4) 7_565 . ?
O24 B8 O11 109.8(4) . . ?
O24 B8 O22 106.3(4) . . ?
O11 B8 O22 110.3(5) . . ?
O24 B8 O6 112.1(5) . 7_565 ?
O11 B8 O6 109.4(4) . 7_565 ?
O22 B8 O6 108.8(4) . 7_565 ?
O20 B9 O7 110.6(5) . 7_565 ?
O20 B9 O17 105.8(5) . . ?
O7 B9 O17 108.9(5) 7_565 . ?
O20 B9 O13 113.6(5) . . ?
O7 B9 O13 107.9(4) 7_565 . ?
O17 B9 O13 110.0(5) . . ?
B2 O1 V1 131.2(3) . . ?
B2 O1 V2 127.8(3) . . ?
V1 O1 V2 100.98(17) . . ?
V6 O2 V2 148.4(2) . . ?
V6 O2 V1 102.28(18) . . ?
V2 O2 V1 101.23(18) . . ?
B7 O4 V3 130.6(3) 7_565 . ?
B7 O4 V2 128.6(3) 7_565 . ?
V3 O4 V2 100.79(18) . . ?
V2 O5 V4 144.5(2) . . ?
V2 O5 V3 101.59(18) . . ?
V4 O5 V3 102.27(18) . . ?
B5 O6 B8 112.3(4) 7_565 7_565 ?
B5 O6 V3 121.7(3) 7_565 . ?
B8 O6 V3 122.7(3) 7_565 . ?
B9 O7 V3 130.2(3) 7_565 . ?
B9 O7 V4 128.5(3) 7_565 . ?
V3 O7 V4 101.28(18) . . ?
B3 O8 V5 131.3(4) 7_565 . ?
B3 O8 V4 127.0(3) 7_565 . ?
V5 O8 V4 101.65(18) . . ?
V6 O9 V4 145.8(2) . . ?
V6 O9 V5 101.50(18) . . ?
V4 O9 V5 102.59(18) . . ?
B2 O10 B7 112.8(4) 7_565 . ?
B2 O10 V5 122.7(3) 7_565 . ?
B7 O10 V5 122.2(3) . . ?
B8 O11 V5 131.0(3) . . ?
B8 O11 V6 128.6(3) . . ?
V5 O11 V6 100.35(18) . . ?
B5 O12 V1 130.8(3) . . ?
B5 O12 V6 128.2(3) . . ?
V1 O12 V6 101.07(18) . . ?
B9 O13 B3 113.4(4) . . ?
B9 O13 V1 121.4(3) . . ?
B3 O13 V1 122.7(3) . . ?
B3 O14 B2 118.9(4) . . ?
B4 O15 B3 122.5(5) . . ?
B4 O16 H16 109.5 . . ?
B4 O17 B9 122.0(5) . . ?
B1 O18 B2 122.5(5) . . ?
B1 O19 H19 109.5 . . ?
B9 O20 B5 121.0(4) . . ?
B6 O21 B5 121.9(5) . . ?
B6 O22 B8 121.1(5) . . ?
B6 O23 H23 109.5 . . ?
B7 O24 B8 120.7(4) . . ?
B1 O26 B7 121.0(5) 7_565 . ?
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 . . ?
C2 C1 C2 113.6(13) . 2_656 ?
C2 C1 H1D 108.8 . . ?
C2 C1 H1D 108.8 2_656 . ?
C2 C1 H1E 108.8 . . ?
C2 C1 H1E 108.8 2_656 . ?
H1D C1 H1E 107.7 . . ?
N1 C2 C1 109.7(9) . . ?
N1 C2 H2A 109.7 . . ?
C1 C2 H2A 109.7 . . ?
N1 C2 H2B 109.7 . . ?
C1 C2 H2B 109.7 . . ?
H2A C2 H2B 108.2 . . ?
O35W O34W O36W 53.2(19) . . ?
O36W O35W O34W 66.6(17) . . ?
O35W O36W O34W 60(2) . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         2.955



_refine_diff_density_min         -0.510
_refine_diff_density_rms         0.196

#=======================================================================================================================================






_database_code_depnum_ccdc_archive 'CCDC 932256'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_Compound(6)

_audit_creation_method           SHELXL-97

_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'K8 (NH4)2 (V12 B18 O60 H6) 18(H2O)'
_chemical_formula_sum            
' B9 H25 K4 N O39 V6'
_chemical_formula_weight         1222.54

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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.3005 0.5294 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'


_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'

loop_
_symmetry_equiv_pos_as_xyz

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


_cell_length_a                   19.1919(18)
_cell_length_b                   18.1864(17)
_cell_length_c                   19.2584(18)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00

_cell_angle_gamma                90.00
_cell_volume                     6721.8(11)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?

_cell_measurement_theta_max      ?

_exptl_crystal_description       Polyhedron
_exptl_crystal_colour            'dark Red'
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26

_exptl_crystal_size_min          0.23
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.366
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4624.0

_exptl_absorpt_coefficient_mu    2.231
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.517
_exptl_absorpt_correction_T_max  0.599
_exptl_absorpt_process_details   'Bruker SADABS'


_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'

_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?

_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            43698
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_av_sigmaI/netI    0.0201
_diffrn_reflns_limit_h_min       -23

_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.87

_diffrn_reflns_theta_max         26.00
_reflns_number_total             6616
_reflns_number_gt                5931
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART-NT (Bruker, 2001)'

_computing_cell_refinement       'SAINT-NT (Bruker, 1999)'
_computing_data_reduction        'SAINT-NT (Bruker, 1999)'
_computing_structure_solution    'SHELXTL-NT (Bruker, 1999)'
_computing_structure_refinement  'SHELXTL-NT (Bruker, 1999)'

_computing_molecular_graphics    'SHELXTL-NT (Bruker, 1999)'
_computing_publication_material  'SHELXTL-NT (Bruker, 1999)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 

 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 

 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1059P)²+45.3967P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   ?
_refine_ls_hydrogen_treatment    ?
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

_refine_ls_number_reflns         6616
_refine_ls_number_parameters     592
_refine_ls_number_restraints     60
_refine_ls_R_factor_all          0.0701
_refine_ls_R_factor_gt           0.0644
_refine_ls_wR_factor_ref         0.1900

_refine_ls_wR_factor_gt          0.1835
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_restrained_S_all      1.134
_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_symmetry_multiplicity

_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group

















B1 B 0.0092(3) 0.4433(3) 0.7794(3) 0.0153(11) Uani 1 1 d . . .
B2 B -0.0962(4) 0.2847(4) 1.0193(3) 0.0200(13) Uani 1 1 d . . .
B3 B 0.1130(3) 0.5837(3) 1.1820(3) 0.0151(11) Uani 1 1 d . . .
B4 B 0.1585(3) 0.6525(3) 1.0772(3) 0.0183(12) Uani 1 1 d . . .
B5 B 0.2282(3) 0.6453(4) 1.1852(3) 0.0201(13) Uani 1 1 d . . .
B6 B 0.1049(3) 0.0287(4) 1.1975(3) 0.0214(13) Uani 1 1 d . . .
B7 B 0.0658(3) 0.6727(3) 0.8589(3) 0.0186(12) Uani 1 1 d . . .
B8 B 0.0865(3) 0.5541(4) 0.7989(3) 0.0179(12) Uani 1 1 d . . .
B9 B 0.0796(4) 0.8055(4) 0.8844(4) 0.0231(13) Uani 1 1 d . . .
O1 O 0.1676(2) 0.5856(2) 1.03569(19) 0.0167(8) Uani 1 1 d . . .
O2 O 0.1669(2) 0.4709(2) 0.96792(19) 0.0184(8) Uani 1 1 d . . .
O3 O 0.11318(19) 0.6634(2) 0.92122(19) 0.0164(8) Uani 1 1 d . . .
O4 O 0.1184(2) 0.5232(2) 0.8616(2) 0.0185(8) Uani 1 1 d . . .
O5 O 0.1916(2) 0.3840(2) 0.8477(2) 0.0272(9) Uani 1 1 d . . .
O6 O 0.0851(2) 0.3452(2) 0.94576(19) 0.0185(8) Uani 1 1 d . . .
O7 O -0.09862(19) 0.3598(2) 0.87326(19) 0.0166(8) Uani 1 1 d . . .
O8 O 0.0390(2) 0.4039(2) 0.8396(2) 0.0190(8) Uani 1 1 d . . .
O9 O 0.0080(2) 0.2503(2) 0.8515(2) 0.0253(9) Uani 1 1 d . . .
O10 O -0.0278(2) 0.3046(2) 0.99087(19) 0.0197(8) Uani 1 1 d . . .
O11 O 0.0942(2) 0.2429(2) 1.0641(2) 0.0255(9) Uani 1 1 d . . .
O12 O 0.0043(2) 0.3522(2) 1.1206(2) 0.0188(8) Uani 1 1 d . . .
O13 O 0.1185(2) 0.5107(2) 1.14891(19) 0.0164(8) Uani 1 1 d . . .
O14 O -0.0121(2) 0.4749(2) 1.20610(19) 0.0163(8) Uani 1 1 d . . .
O15 O 0.1038(2) 0.3741(2) 1.2290(2) 0.0239(9) Uani 1 1 d . . .
O16 O 0.2464(2) 0.5890(2) 0.9085(2) 0.0259(9) Uani 1 1 d . . .
O17 O 0.2515(2) 0.4647(2) 1.0904(2) 0.0257(9) Uani 1 1 d . . .
O18 O 0.1184(2) 0.3954(2) 1.08162(19) 0.0176(8) Uani 1 1 d . . .
O19 O 0.1370(3) 0.0439(3) 1.1353(2) 0.0339(11) Uani 1 1 d . . .
O20 O 0.2230(2) 0.6673(2) 1.1179(2) 0.0196(8) Uani 1 1 d . . .
O21 O 0.1805(2) 0.6020(2) 1.2166(2) 0.0194(8) Uani 1 1 d . . .
O22 O 0.4189(3) 0.3782(2) 0.8640(2) 0.0289(10) Uani 1 1 d . . .
O23 O -0.1481(2) 0.2847(2) 0.96648(19) 0.0181(8) Uani 1 1 d . . .
O24 O -0.06054(19) 0.4181(2) 0.76528(19) 0.0159(8) Uani 1 1 d . . .
O25 O 0.0506(2) 0.0726(2) 1.2166(2) 0.0218(8) Uani 1 1 d . . .
O26 O -0.0945(2) 0.2082(2) 1.0474(2) 0.0241(9) Uani 1 1 d . . .
O27 O 0.0645(2) 0.7512(2) 0.8391(2) 0.0229(9) Uani 1 1 d . . .
O28 O 0.2847(2) 0.6733(3) 1.2222(2) 0.0337(11) Uani 1 1 d . . .
O29 O 0.0899(2) 0.6324(2) 0.8000(2) 0.0197(8) Uani 1 1 d . . .
O30 O 0.1252(2) -0.0293(2) 1.2362(2) 0.0232(9) Uani 1 1 d . . .
O1W O 0.0000 0.5000 0.0000 0.143(7) Uani 1 2 d S . .
O2W O 0.2710(4) 0.5294(4) 0.7720(4) 0.0648(19) Uani 1 1 d . . .
O3W O 0.2547(4) 0.5846(5) 0.7422(4) 0.072(2) Uani 1 1 d . . .
O4W O 0.0243(13) 0.1212(14) 0.9823(13) 0.127(8) Uani 0.50 1 d PU . .
O5W O 0.3496(5) 0.7080(6) 0.8895(5) 0.104(3) Uani 1 1 d . . .
O6WA O 0.3618(4) 0.2983(4) 1.1883(4) 0.0347(15) Uani 0.70 1 d PU . 1
O6WB O 0.3798(7) 0.2557(8) 1.2188(7) 0.023(3) Uani 0.30 1 d PU . 2
O7W O 0.2429(4) 0.2912(5) 0.9833(5) 0.094(3) Uani 1 1 d . . .
O8W O 0.4810(7) 0.6036(7) 0.8484(6) 0.049(3) Uani 0.50 1 d PU . .
O9WA O 0.3452(7) 0.4541(7) 0.9764(7) 0.042(3) Uani 0.40 1 d PU . .
O9WB O 0.3064(3) 0.4199(4) 0.9520(3) 0.0193(13) Uani 0.60 1 d PU . .
O10W O 0.0260(9) 0.0646(10) 1.0412(10) 0.015(4) Uani 0.20 1 d PU . .
O11W O -0.0003(3) 0.0185(3) 1.0692(3) 0.0298(13) Uani 0.80 1 d P . .
O12W O 0.4439(11) 0.5712(11) 0.8564(11) 0.096(5) Uani 0.50 1 d PU . .
K1 K 0.17137(9) 0.12887(11) 1.01964(9) 0.0396(4) Uani 0.91 1 d P . .
K2 K 0.23073(12) 0.31019(10) 1.12682(13) 0.0490(6) Uani 0.84 1 d P . .
K3 K 0.31445(14) 0.48141(15) 0.83805(14) 0.0413(6) Uani 0.62 1 d P . .
K4 K 0.22829(13) 0.70690(16) 0.81861(15) 0.0429(6) Uani 0.63 1 d P . .
K5 K 0.06685(8) 0.22146(8) 1.21709(8) 0.0338(3) Uani 1 1 d . . .
V1 V 0.17190(4) 0.48329(5) 1.06651(5) 0.0140(2) Uani 1 1 d . . .
V2 V 0.12662(5) 0.42077(5) 0.88940(5) 0.0153(2) Uani 1 1 d . . .
V3 V 0.06769(5) 0.41934(5) 1.16574(5) 0.0149(2) Uani 1 1 d . . .
V4 V 0.05964(5) 0.32045(5) 1.04098(5) 0.0151(2) Uani 1 1 d . . .
V5 V 0.16859(5) 0.57145(5) 0.93574(5) 0.0149(2) Uani 1 1 d . . .
V6 V -0.00150(5) 0.32597(5) 0.89548(5) 0.0158(2) Uani 1 1 d . . .
N1A N 0.0632(6) 0.6312(6) 0.5763(6) 0.025(2) Uani 0.50 1 d PU A 1
N1B N 0.0996(10) 0.6277(10) 0.5774(9) 0.061(4) Uani 0.50 1 d PU B 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


















B1 O24 1.441(7) . ?
B1 O25 1.476(7) 7_565 ?
B1 O8 1.478(7) . ?
B1 O14 1.515(7) 5_567 ?
B1 K5 3.413(6) 7_565 ?
B2 O23 1.424(8) . ?
B2 O10 1.468(8) . ?
B2 O26 1.493(7) . ?
B2 O3 1.520(7) 5_567 ?
B3 O24 1.430(7) 5_567 ?
B3 O13 1.477(7) . ?
B3 O21 1.496(7) . ?
B3 O7 1.504(7) 5_567 ?
B3 K3 3.517(6) 2_565 ?
B4 O23 1.431(7) 5_567 ?
B4 O1 1.465(7) . ?
B4 O20 1.489(7) . ?
B4 O7 1.511(7) 5_567 ?
B4 K1 3.474(7) 8_665 ?
B5 O21 1.350(8) . ?
B5 O20 1.361(7) . ?
B5 O28 1.394(8) . ?
B5 K2 3.298(7) 8_665 ?
B6 O30 1.350(8) . ?
B6 O25 1.363(8) . ?
B6 O19 1.375(8) . ?
B7 O29 1.429(8) . ?
B7 O12 1.474(7) 5_567 ?
B7 O27 1.477(7) . ?
B7 O3 1.515(7) . ?
B7 K4 3.274(7) . ?
B7 K5 3.511(7) 5_567 ?
B8 O29 1.426(7) . ?
B8 O4 1.465(7) . ?
B8 O30 1.488(7) 7_565 ?
B8 O14 1.525(7) 5_567 ?
B9 O27 1.349(8) . ?
B9 O26 1.367(8) 5_567 ?
B9 O22 1.379(8) 8_665 ?
B9 K5 3.458(7) 5_567 ?
O1 V5 1.942(4) . ?
O1 V1 1.955(4) . ?
O1 K1 3.204(4) 8_665 ?
O2 V1 1.915(4) . ?
O2 V2 1.928(4) . ?
O2 V5 1.932(4) . ?
O3 B2 1.520(7) 5_567 ?
O3 V5 2.001(4) . ?
O3 K4 3.068(4) . ?
O4 V5 1.933(4) . ?
O4 V2 1.945(4) . ?
O5 V2 1.628(4) . ?
O5 K3 2.955(5) . ?
O6 V2 1.924(4) . ?
O6 V4 1.950(4) . ?
O6 V6 1.955(4) . ?
O7 B3 1.504(7) 5_567 ?
O7 B4 1.511(7) 5_567 ?
O7 V6 2.009(4) . ?
O8 V6 1.942(4) . ?
O8 V2 1.960(4) . ?
O8 K5 3.323(4) 7_565 ?
O9 V6 1.626(4) . ?
O9 K5 2.870(5) 7_565 ?
O10 V6 1.944(4) . ?
O10 V4 1.957(4) . ?
O11 V4 1.621(4) . ?
O11 K1 2.688(4) . ?
O11 K5 3.018(5) . ?
O11 K2 3.135(5) . ?
O12 B7 1.474(7) 5_567 ?
O12 V3 1.930(4) . ?
O12 V4 1.953(4) . ?
O12 K5 3.248(4) . ?
O13 V3 1.953(4) . ?
O13 V1 1.954(4) . ?
O14 B1 1.515(7) 5_567 ?
O14 B8 1.525(7) 5_567 ?
O14 V3 1.993(4) . ?
O15 V3 1.626(4) . ?
O15 K5 2.875(4) . ?
O15 K2 3.340(5) . ?
O16 V5 1.614(4) . ?
O16 K3 2.716(5) . ?
O16 K1 2.757(4) 8_665 ?
O16 K4 2.778(5) . ?
O17 V1 1.632(4) . ?
O17 K2 2.924(5) . ?
O18 V1 1.922(4) . ?
O18 V4 1.934(4) . ?
O18 V3 1.940(4) . ?
O18 K2 2.794(4) . ?
O19 K1 2.791(5) . ?
O20 K2 2.752(4) 8_665 ?
O20 K1 2.860(4) 8_665 ?
O21 K3 2.789(5) 2_565 ?
O6WA K2 2.789(7) . ?
O6WA K4 3.049(8) 2_565 ?
O6WB K4 2.909(14) 2_565 ?
O23 B4 1.431(7) 5_567 ?
O23 K2 3.408(4) 4_457 ?
O24 B3 1.430(7) 5_567 ?
O24 K3 3.323(4) 6_557 ?
O25 B1 1.476(7) 7_566 ?
O25 K5 2.724(4) . ?
O26 B9 1.367(8) 5_567 ?
O27 K5 2.788(4) 5_567 ?
O27 K4 3.269(5) . ?
O28 K5 2.982(5) 8_665 ?
O28 K4 3.060(6) 7_576 ?
O28 K2 3.108(5) 8_665 ?
O9WA O9WB 1.077(15) . ?
O9WA K3 2.773(14) . ?
O9WA K1 3.301(14) 8_665 ?
O9WB K3 2.469(7) . ?
O30 B8 1.488(7) 7_566 ?
O2W O3W 1.198(10) . ?
O2W K3 1.753(9) . ?
O3W K4 2.715(9) . ?
O3W K3 2.872(9) . ?
O3W K2 2.945(8) 2_564 ?
O4W O10W 1.53(3) . ?
O4W K1 2.92(2) . ?
O5W K4 2.699(9) . ?
O5W K1 2.919(10) 8_665 ?
O22 B9 1.379(8) 8_655 ?
O22 K3 2.792(5) . ?
O7W K2 2.795(9) . ?
O7W K1 3.330(11) . ?
O8W O12W 0.94(2) . ?
O29 K4 3.003(5) . ?
O10W O11W 1.117(19) . ?
O10W K1 3.052(19) . ?
O12W K3 2.99(2) . ?
K1 O16 2.757(4) 8_655 ?
K1 O20 2.860(4) 8_655 ?
K1 O5W 2.919(10) 8_655 ?
K1 O1 3.204(4) 8_655 ?
K1 O9WA 3.301(14) 8_655 ?
K1 B4 3.474(7) 8_655 ?
K1 V5 3.6243(18) 8_655 ?
K2 O20 2.752(4) 8_655 ?
K2 O3W 2.945(8) 2_565 ?
K2 O28 3.108(5) 8_655 ?
K2 B5 3.298(7) 8_655 ?
K2 O23 3.408(4) 4_557 ?
K2 V1 3.540(2) . ?
K3 O21 2.789(5) 2_564 ?
K3 O24 3.323(4) 6_657 ?
K3 B3 3.517(6) 2_564 ?
K3 V5 3.749(3) . ?
K4 O6WB 2.909(14) 2_564 ?
K4 O6WA 3.049(8) 2_564 ?
K4 O28 3.060(6) 7_575 ?
K4 V5 3.531(3) . ?
K4 K2 3.789(4) 2_564 ?
K5 O27 2.788(4) 5_567 ?
K5 O9 2.870(5) 7_566 ?
K5 O28 2.982(5) 8_655 ?
K5 O8 3.323(4) 7_566 ?
K5 B1 3.413(6) 7_566 ?
K5 B9 3.458(7) 5_567 ?
K5 B7 3.511(7) 5_567 ?
K5 V3 3.7321(17) . ?
V1 V5 2.9862(13) . ?
V1 V3 3.0008(13) . ?
V2 V5 2.9925(13) . ?
V2 V6 3.0053(13) . ?
V3 V4 3.0052(13) . ?
V4 V6 3.0395(13) . ?
V5 K1 3.6243(18) 8_665 ?
V6 K5 3.7772(18) 7_565 ?


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



































































































O24 B1 O25 106.4(4) . 7_565 ?
O24 B1 O8 110.7(4) . . ?
O25 B1 O8 109.8(5) 7_565 . ?
O24 B1 O14 112.5(4) . 5_567 ?
O25 B1 O14 108.9(4) 7_565 5_567 ?
O8 B1 O14 108.6(4) . 5_567 ?
O24 B1 K5 87.4(3) . 7_565 ?
O25 B1 K5 50.5(2) 7_565 7_565 ?
O8 B1 K5 74.0(3) . 7_565 ?
O14 B1 K5 156.2(4) 5_567 7_565 ?
O23 B2 O10 111.1(5) . . ?
O23 B2 O26 105.9(5) . . ?
O10 B2 O26 110.2(5) . . ?
O23 B2 O3 112.8(5) . 5_567 ?
O10 B2 O3 108.7(5) . 5_567 ?
O26 B2 O3 108.1(4) . 5_567 ?
O24 B3 O13 109.7(4) 5_567 . ?
O24 B3 O21 107.4(4) 5_567 . ?
O13 B3 O21 109.3(4) . . ?
O24 B3 O7 112.9(5) 5_567 5_567 ?
O13 B3 O7 108.8(4) . 5_567 ?
O21 B3 O7 108.8(4) . 5_567 ?
O24 B3 K3 70.4(3) 5_567 2_565 ?
O13 B3 K3 92.2(3) . 2_565 ?
O21 B3 K3 49.5(2) . 2_565 ?
O7 B3 K3 155.0(3) 5_567 2_565 ?
O23 B4 O1 111.0(4) 5_567 . ?
O23 B4 O20 106.3(5) 5_567 . ?
O1 B4 O20 109.7(5) . . ?
O23 B4 O7 112.6(5) 5_567 5_567 ?
O1 B4 O7 108.1(4) . 5_567 ?
O20 B4 O7 109.0(4) . 5_567 ?
O23 B4 K1 92.4(3) 5_567 8_665 ?
O1 B4 K1 67.2(3) . 8_665 ?
O20 B4 K1 53.8(3) . 8_665 ?
O7 B4 K1 153.9(4) 5_567 8_665 ?
O21 B5 O20 123.2(5) . . ?
O21 B5 O28 120.7(5) . . ?
O20 B5 O28 116.0(5) . . ?
O21 B5 K2 147.7(4) . 8_665 ?
O20 B5 K2 55.0(3) . 8_665 ?
O28 B5 K2 69.9(3) . 8_665 ?
O30 B6 O25 122.0(5) . . ?
O30 B6 O19 120.6(5) . . ?
O25 B6 O19 117.4(5) . . ?
O29 B7 O12 110.5(5) . 5_567 ?
O29 B7 O27 107.2(5) . . ?
O12 B7 O27 110.6(5) 5_567 . ?
O29 B7 O3 112.1(5) . . ?
O12 B7 O3 107.6(4) 5_567 . ?
O27 B7 O3 108.9(4) . . ?
O29 B7 K4 66.4(3) . . ?
O12 B7 K4 172.6(4) 5_567 . ?
O27 B7 K4 76.8(3) . . ?
O3 B7 K4 68.7(3) . . ?
O29 B7 K5 100.6(3) . 5_567 ?
O12 B7 K5 67.6(3) 5_567 5_567 ?
O27 B7 K5 49.5(3) . 5_567 ?
O3 B7 K5 145.8(4) . 5_567 ?
K4 B7 K5 119.20(19) . 5_567 ?
O29 B8 O4 110.6(5) . . ?
O29 B8 O30 107.0(5) . 7_565 ?
O4 B8 O30 110.1(5) . 7_565 ?
O29 B8 O14 112.8(5) . 5_567 ?
O4 B8 O14 108.1(4) . 5_567 ?
O30 B8 O14 108.1(4) 7_565 5_567 ?
O27 B9 O26 122.2(6) . 5_567 ?
O27 B9 O22 121.5(6) . 8_665 ?
O26 B9 O22 116.3(6) 5_567 8_665 ?
O27 B9 K5 50.0(3) . 5_567 ?
O26 B9 K5 133.5(4) 5_567 5_567 ?
O22 B9 K5 89.5(4) 8_665 5_567 ?
B4 O1 V5 130.7(3) . . ?
B4 O1 V1 129.0(3) . . ?
V5 O1 V1 100.02(17) . . ?
B4 O1 K1 87.9(3) . 8_665 ?
V5 O1 K1 85.84(13) . 8_665 ?
V1 O1 K1 102.83(15) . 8_665 ?
V1 O2 V2 148.6(2) . . ?
V1 O2 V5 101.86(18) . . ?
V2 O2 V5 101.68(18) . . ?
B7 O3 B2 113.4(4) . 5_567 ?
B7 O3 V5 121.6(3) . . ?
B2 O3 V5 121.9(3) 5_567 . ?
B7 O3 K4 83.9(3) . . ?
B2 O3 K4 118.6(3) 5_567 . ?
V5 O3 K4 85.58(14) . . ?
B8 O4 V5 130.0(3) . . ?
B8 O4 V2 128.9(3) . . ?
V5 O4 V2 101.02(18) . . ?
V2 O5 K3 113.3(2) . . ?
V2 O6 V4 143.0(2) . . ?
V2 O6 V6 101.57(18) . . ?
V4 O6 V6 102.21(18) . . ?
B3 O7 B4 114.1(4) 5_567 5_567 ?
B3 O7 V6 122.0(3) 5_567 . ?
B4 O7 V6 121.7(3) 5_567 . ?
B1 O8 V6 129.3(3) . . ?
B1 O8 V2 129.8(3) . . ?
V6 O8 V2 100.75(17) . . ?
B1 O8 K5 80.7(3) . 7_565 ?
V6 O8 K5 87.58(14) . 7_565 ?
V2 O8 K5 108.52(16) . 7_565 ?
V6 O9 K5 111.3(2) . 7_565 ?
B2 O10 V6 129.3(3) . . ?
B2 O10 V4 128.3(3) . . ?
V6 O10 V4 102.36(18) . . ?
V4 O11 K1 144.0(2) . . ?
V4 O11 K5 108.0(2) . . ?
K1 O11 K5 107.88(14) . . ?
V4 O11 K2 96.18(18) . . ?
K1 O11 K2 87.89(13) . . ?
K5 O11 K2 79.59(12) . . ?
B7 O12 V3 130.5(3) 5_567 . ?
B7 O12 V4 128.0(3) 5_567 . ?
V3 O12 V4 101.44(18) . . ?
B7 O12 K5 87.6(3) 5_567 . ?
V3 O12 K5 88.43(14) . . ?
V4 O12 K5 91.82(14) . . ?
B3 O13 V3 131.1(3) . . ?
B3 O13 V1 128.1(3) . . ?
V3 O13 V1 100.37(17) . . ?
B1 O14 B8 112.7(4) 5_567 5_567 ?
B1 O14 V3 122.7(3) 5_567 . ?
B8 O14 V3 121.3(3) 5_567 . ?
V3 O15 K5 108.87(19) . . ?
V3 O15 K2 92.60(17) . . ?
K5 O15 K2 78.27(11) . . ?
V5 O16 K3 117.7(2) . . ?
V5 O16 K1 109.2(2) . 8_665 ?
K3 O16 K1 107.57(16) . 8_665 ?
V5 O16 K4 103.9(2) . . ?
K3 O16 K4 107.75(17) . . ?
K1 O16 K4 110.64(16) 8_665 . ?
V1 O17 K2 97.98(19) . . ?
V1 O18 V4 146.7(2) . . ?
V1 O18 V3 101.97(17) . . ?
V4 O18 V3 101.76(18) . . ?
V1 O18 K2 95.52(15) . . ?
V4 O18 K2 100.69(15) . . ?
V3 O18 K2 104.57(16) . . ?
B6 O19 K1 155.9(4) . . ?
B5 O20 B4 120.7(5) . . ?
B5 O20 K2 101.2(3) . 8_665 ?
B4 O20 K2 118.1(3) . 8_665 ?
B5 O20 K1 120.4(4) . 8_665 ?
B4 O20 K1 101.3(3) . 8_665 ?
K2 O20 K1 92.48(12) 8_665 8_665 ?
B5 O21 B3 121.2(4) . . ?
B5 O21 K3 132.0(4) . 2_565 ?
B3 O21 K3 106.4(3) . 2_565 ?
K2 O6WA K4 80.8(2) . 2_565 ?
B2 O23 B4 121.2(4) . 5_567 ?
B2 O23 K2 148.6(3) . 4_457 ?
B4 O23 K2 90.0(3) 5_567 4_457 ?
B3 O24 B1 121.8(4) 5_567 . ?
B3 O24 K3 85.7(3) 5_567 6_557 ?
B1 O24 K3 132.4(3) . 6_557 ?
B6 O25 B1 121.1(5) . 7_566 ?
B6 O25 K5 119.7(4) . . ?
B1 O25 K5 104.7(3) 7_566 . ?
B9 O26 B2 121.5(5) 5_567 . ?
B9 O27 B7 122.4(5) . . ?
B9 O27 K5 108.3(4) . 5_567 ?
B7 O27 K5 106.7(3) . 5_567 ?
B9 O27 K4 93.0(4) . . ?
B7 O27 K4 77.1(3) . . ?
K5 O27 K4 150.05(16) 5_567 . ?
B5 O28 K5 146.4(4) . 8_665 ?
B5 O28 K4 107.2(4) . 7_576 ?
K5 O28 K4 98.58(15) 8_665 7_576 ?
B5 O28 K2 85.2(3) . 8_665 ?
K5 O28 K2 80.58(12) 8_665 8_665 ?
K4 O28 K2 75.80(14) 7_576 8_665 ?
O9WB O9WA K3 62.5(7) . . ?
O9WB O9WA K1 126.8(10) . 8_665 ?
K3 O9WA K1 92.8(4) . 8_665 ?
O9WA O9WB K3 94.7(8) . . ?
B6 O30 B8 122.8(5) . 7_566 ?
O3W O2W K3 152.7(7) . . ?
O2W O3W K4 118.4(6) . . ?
O2W O3W K3 16.3(4) . . ?
K4 O3W K3 105.2(3) . . ?
O2W O3W K2 151.8(6) . 2_564 ?
K4 O3W K2 84.0(2) . 2_564 ?
K3 O3W K2 150.7(3) . 2_564 ?
O10W O4W K1 80.2(12) . . ?
K4 O5W K1 108.1(3) . 8_665 ?
B9 O22 K3 135.3(4) 8_655 . ?
K2 O7W K1 82.4(2) . . ?
B8 O29 B7 120.6(4) . . ?
B8 O29 K4 119.5(3) . . ?
B7 O29 K4 87.7(3) . . ?
O11W O10W O4W 148.3(18) . . ?
O11W O10W K1 140.1(12) . . ?
O4W O10W K1 70.2(12) . . ?
O8W O12W K3 162.6(19) . . ?
O11 K1 O16 139.97(15) . 8_655 ?
O11 K1 O19 92.44(14) . . ?
O16 K1 O19 127.57(15) 8_655 . ?
O11 K1 O20 89.53(13) . 8_655 ?
O16 K1 O20 99.89(13) 8_655 8_655 ?
O19 K1 O20 76.96(14) . 8_655 ?
O11 K1 O4W 65.3(5) . . ?
O16 K1 O4W 110.5(5) 8_655 . ?
O19 K1 O4W 86.7(5) . . ?
O20 K1 O4W 149.5(5) 8_655 . ?
O11 K1 O5W 79.45(19) . 8_655 ?
O16 K1 O5W 62.74(18) 8_655 8_655 ?
O19 K1 O5W 157.9(2) . 8_655 ?
O20 K1 O5W 123.1(3) 8_655 8_655 ?
O4W K1 O5W 71.2(5) . 8_655 ?
O11 K1 O10W 75.4(4) . . ?
O16 K1 O10W 121.9(4) 8_655 . ?
O19 K1 O10W 57.6(4) . . ?
O20 K1 O10W 130.7(4) 8_655 . ?
O4W K1 O10W 29.6(6) . . ?
O5W K1 O10W 100.3(4) 8_655 . ?
O11 K1 O1 133.65(14) . 8_655 ?
O16 K1 O1 57.17(11) 8_655 8_655 ?
O19 K1 O1 90.86(13) . 8_655 ?
O20 K1 O1 46.54(10) 8_655 8_655 ?
O4W K1 O1 161.0(5) . 8_655 ?
O5W K1 O1 109.70(19) 8_655 8_655 ?
O10W K1 O1 140.7(4) . 8_655 ?
O11 K1 O9WA 140.4(3) . 8_655 ?
O16 K1 O9WA 66.8(3) 8_655 8_655 ?
O19 K1 O9WA 69.2(3) . 8_655 ?
O20 K1 O9WA 118.0(3) 8_655 8_655 ?
O4W K1 O9WA 78.4(5) . 8_655 ?
O5W K1 O9WA 104.2(3) 8_655 8_655 ?
O10W K1 O9WA 65.0(4) . 8_655 ?
O1 K1 O9WA 83.2(2) 8_655 8_655 ?
O11 K1 O7W 67.08(17) . . ?
O16 K1 O7W 80.43(18) 8_655 . ?
O19 K1 O7W 139.1(2) . . ?
O20 K1 O7W 68.29(17) 8_655 . ?
O4W K1 O7W 113.0(5) . . ?
O5W K1 O7W 55.9(3) 8_655 . ?
O10W K1 O7W 138.2(4) . . ?
O1 K1 O7W 80.78(14) 8_655 . ?
O9WA K1 O7W 147.2(3) 8_655 . ?
O11 K1 B4 108.72(15) . 8_655 ?
O16 K1 B4 75.04(14) 8_655 8_655 ?
O19 K1 B4 92.06(15) . 8_655 ?
O20 K1 B4 24.85(12) 8_655 8_655 ?
O4W K1 B4 173.8(5) . 8_655 ?
O5W K1 B4 110.0(2) 8_655 8_655 ?
O10W K1 B4 149.6(4) . 8_655 ?
O1 K1 B4 24.93(12) 8_655 8_655 ?
O9WA K1 B4 106.9(3) 8_655 8_655 ?
O7W K1 B4 64.51(17) . 8_655 ?
O11 K1 V5 146.23(12) . 8_655 ?
O16 K1 V5 24.87(9) 8_655 8_655 ?
O19 K1 V5 113.37(11) . 8_655 ?
O20 K1 V5 76.38(9) 8_655 8_655 ?
O4W K1 V5 134.1(5) . 8_655 ?
O5W K1 V5 82.89(16) 8_655 8_655 ?
O10W K1 V5 136.4(3) . 8_655 ?
O1 K1 V5 32.31(7) 8_655 8_655 ?
O9WA K1 V5 72.0(2) 8_655 8_655 ?
O7W K1 V5 79.17(14) . 8_655 ?
B4 K1 V5 51.79(10) 8_655 8_655 ?
O20 K2 O6WA 70.27(17) 8_655 . ?
O20 K2 O18 138.86(14) 8_655 . ?
O6WA K2 O18 150.61(18) . . ?
O20 K2 O7W 78.1(2) 8_655 . ?
O6WA K2 O7W 109.5(2) . . ?
O18 K2 O7W 79.93(17) . . ?
O20 K2 O17 148.07(15) 8_655 . ?
O6WA K2 O17 93.03(18) . . ?
O18 K2 O17 59.85(12) . . ?
O7W K2 O17 82.6(2) . . ?
O20 K2 O3W 129.1(2) 8_655 2_565 ?
O6WA K2 O3W 69.2(2) . 2_565 ?
O18 K2 O3W 87.02(19) . 2_565 ?
O7W K2 O3W 144.9(3) . 2_565 ?
O17 K2 O3W 62.85(19) . 2_565 ?
O20 K2 O28 46.48(12) 8_655 8_655 ?
O6WA K2 O28 76.89(18) . 8_655 ?
O18 K2 O28 123.69(14) . 8_655 ?
O7W K2 O28 119.6(2) . 8_655 ?
O17 K2 O28 157.60(15) . 8_655 ?
O3W K2 O28 94.8(2) 2_565 8_655 ?
O20 K2 O11 82.92(12) 8_655 . ?
O6WA K2 O11 152.57(18) . . ?
O18 K2 O11 56.72(11) . . ?
O7W K2 O11 68.9(2) . . ?
O17 K2 O11 113.40(12) . . ?
O3W K2 O11 128.58(19) 2_565 . ?
O28 K2 O11 80.53(13) 8_655 . ?
O20 K2 B5 23.88(14) 8_655 8_655 ?
O6WA K2 B5 64.50(19) . 8_655 ?
O18 K2 B5 142.63(16) . 8_655 ?
O7W K2 B5 101.8(2) . 8_655 ?
O17 K2 B5 157.37(16) . 8_655 ?
O3W K2 B5 108.1(2) 2_565 8_655 ?
O28 K2 B5 24.90(14) 8_655 8_655 ?
O11 K2 B5 88.63(15) . 8_655 ?
O20 K2 O15 126.93(14) 8_655 . ?
O6WA K2 O15 115.76(18) . . ?
O18 K2 O15 55.11(11) . . ?
O7W K2 O15 133.38(17) . . ?
O17 K2 O15 84.63(12) . . ?
O3W K2 O15 53.02(17) 2_565 . ?
O28 K2 O15 82.00(12) 8_655 . ?
O11 K2 O15 75.73(12) . . ?
B5 K2 O15 106.83(15) 8_655 . ?
O20 K2 O23 42.98(11) 8_655 4_557 ?
O6WA K2 O23 64.48(16) . 4_557 ?
O18 K2 O23 130.02(13) . 4_557 ?
O7W K2 O23 50.12(16) . 4_557 ?
O17 K2 O23 105.50(13) . 4_557 ?
O3W K2 O23 131.47(17) 2_565 4_557 ?
O28 K2 O23 88.34(11) 8_655 4_557 ?
O11 K2 O23 99.74(12) . 4_557 ?
B5 K2 O23 63.66(13) 8_655 4_557 ?
O15 K2 O23 169.86(12) . 4_557 ?
O20 K2 V1 157.24(12) 8_655 . ?
O6WA K2 V1 119.72(16) . . ?
O18 K2 V1 32.72(8) . . ?
O7W K2 V1 79.19(18) . . ?
O17 K2 V1 27.16(8) . . ?
O3W K2 V1 72.55(17) 2_565 . ?
O28 K2 V1 151.13(12) 8_655 . ?
O11 K2 V1 87.37(9) . . ?
B5 K2 V1 175.21(14) 8_655 . ?
O15 K2 V1 69.59(8) . . ?
O23 K2 V1 119.67(10) 4_557 . ?
O2W K3 O9WB 147.2(3) . . ?
O2W K3 O16 77.0(2) . . ?
O9WB K3 O16 81.50(19) . . ?
O2W K3 O9WA 152.5(4) . . ?
O9WB K3 O9WA 22.8(3) . . ?
O16 K3 O9WA 75.6(3) . . ?
O2W K3 O21 71.3(2) . 2_564 ?
O9WB K3 O21 120.1(2) . 2_564 ?
O16 K3 O21 145.82(16) . 2_564 ?
O9WA K3 O21 134.5(3) . 2_564 ?
O2W K3 O22 143.7(3) . . ?
O9WB K3 O22 65.22(19) . . ?
O16 K3 O22 137.76(16) . . ?
O9WA K3 O22 63.6(3) . . ?
O21 K3 O22 76.10(14) 2_564 . ?
O2W K3 O3W 11.0(3) . . ?
O9WB K3 O3W 147.5(2) . . ?
O16 K3 O3W 70.0(2) . . ?
O9WA K3 O3W 145.0(3) . . ?
O21 K3 O3W 80.2(2) 2_564 . ?
O22 K3 O3W 147.3(2) . . ?
O2W K3 O5 88.0(3) . . ?
O9WB K3 O5 67.82(19) . . ?
O16 K3 O5 90.97(14) . . ?
O9WA K3 O5 90.1(3) . . ?
O21 K3 O5 75.77(13) 2_564 . ?
O22 K3 O5 99.11(15) . . ?
O3W K3 O5 96.57(19) . . ?
O2W K3 O12W 102.0(5) . . ?
O9WB K3 O12W 101.2(4) . . ?
O16 K3 O12W 87.0(4) . . ?
O9WA K3 O12W 78.9(5) . . ?
O21 K3 O12W 111.5(4) 2_564 . ?
O22 K3 O12W 75.5(4) . . ?
O3W K3 O12W 92.9(4) . . ?
O5 K3 O12W 169.0(4) . . ?
O2W K3 O24 94.7(2) . 6_657 ?
O9WB K3 O24 114.87(18) . 6_657 ?
O16 K3 O24 153.65(16) . 6_657 ?
O9WA K3 O24 111.1(3) . 6_657 ?
O21 K3 O24 44.32(11) 2_564 6_657 ?
O22 K3 O24 49.89(12) . 6_657 ?
O3W K3 O24 97.45(19) . 6_657 ?
O5 K3 O24 113.94(13) . 6_657 ?
O12W K3 O24 70.2(4) . 6_657 ?
O2W K3 B3 74.7(2) . 2_564 ?
O9WB K3 B3 129.2(2) . 2_564 ?
O16 K3 B3 149.28(17) . 2_564 ?
O9WA K3 B3 132.6(3) . 2_564 ?
O21 K3 B3 24.07(12) 2_564 2_564 ?
O22 K3 B3 69.05(14) . 2_564 ?
O3W K3 B3 80.1(2) . 2_564 ?
O5 K3 B3 99.67(14) . 2_564 ?
O12W K3 B3 87.5(4) . 2_564 ?
O24 K3 B3 23.92(12) 6_657 2_564 ?
O2W K3 V5 78.0(2) . . ?
O9WB K3 V5 72.85(16) . . ?
O16 K3 V5 22.41(9) . . ?
O9WA K3 V5 75.8(3) . . ?
O21 K3 V5 133.16(12) 2_564 . ?
O22 K3 V5 137.73(13) . . ?
O3W K3 V5 74.88(17) . . ?
O5 K3 V5 68.58(10) . . ?
O12W K3 V5 108.8(4) . . ?
O24 K3 V5 172.27(11) 6_657 . ?
B3 K3 V5 150.61(13) 2_564 . ?
O5W K4 O3W 96.8(3) . . ?
O5W K4 O16 65.4(2) . . ?
O3W K4 O16 71.5(2) . . ?
O5W K4 O6WB 161.4(3) . 2_564 ?
O3W K4 O6WB 88.1(3) . 2_564 ?
O16 K4 O6WB 133.0(3) . 2_564 ?
O5W K4 O29 145.8(2) . . ?
O3W K4 O29 74.41(18) . . ?
O16 K4 O29 80.61(13) . . ?
O6WB K4 O29 52.8(3) 2_564 . ?
O5W K4 O6WA 154.9(3) . 2_564 ?
O3W K4 O6WA 68.5(2) . 2_564 ?
O16 K4 O6WA 124.04(19) . 2_564 ?
O6WB K4 O6WA 19.8(3) 2_564 2_564 ?
O29 K4 O6WA 52.12(16) . 2_564 ?
O5W K4 O28 89.8(2) . 7_575 ?
O3W K4 O28 100.8(2) . 7_575 ?
O16 K4 O28 152.06(15) . 7_575 ?
O6WB K4 O28 71.7(3) 2_564 7_575 ?
O29 K4 O28 124.17(14) . 7_575 ?
O6WA K4 O28 73.96(16) 2_564 7_575 ?
O5W K4 O3 107.3(2) . . ?
O3W K4 O3 105.81(19) . . ?
O16 K4 O3 59.28(12) . . ?
O6WB K4 O3 88.4(3) 2_564 . ?
O29 K4 O3 47.44(11) . . ?
O6WA K4 O3 96.53(16) 2_564 . ?
O28 K4 O3 146.02(15) 7_575 . ?
O5W K4 O27 140.1(3) . . ?
O3W K4 O27 116.56(19) . . ?
O16 K4 O27 103.59(13) . . ?
O6WB K4 O27 48.4(3) 2_564 . ?
O29 K4 O27 43.53(11) . . ?
O6WA K4 O27 64.01(16) 2_564 . ?
O28 K4 O27 103.78(13) 7_575 . ?
O3 K4 O27 45.04(10) . . ?
O5W K4 B7 134.7(3) . . ?
O3W K4 B7 98.7(2) . . ?
O16 K4 B7 79.90(15) . . ?
O6WB K4 B7 61.4(3) 2_564 . ?
O29 K4 B7 25.85(14) . . ?
O6WA K4 B7 69.45(18) 2_564 . ?
O28 K4 B7 128.03(16) 7_575 . ?
O3 K4 B7 27.40(13) . . ?
O27 K4 B7 26.09(13) . . ?
O5W K4 V5 87.8(2) . . ?
O3W K4 V5 80.54(17) . . ?
O16 K4 V5 26.34(9) . . ?
O6WB K4 V5 110.7(3) 2_564 . ?
O29 K4 V5 58.32(9) . . ?
O6WA K4 V5 108.66(15) 2_564 . ?
O28 K4 V5 177.37(13) 7_575 . ?
O3 K4 V5 34.39(8) . . ?
O27 K4 V5 77.45(9) . . ?
B7 K4 V5 53.63(12) . . ?
O5W K4 K2 108.3(2) . 2_564 ?
O3W K4 K2 50.61(18) . 2_564 ?
O16 K4 K2 121.22(14) . 2_564 ?
O6WB K4 K2 61.5(3) 2_564 2_564 ?
O29 K4 K2 91.73(11) . 2_564 ?
O6WA K4 K2 46.60(14) 2_564 2_564 ?
O28 K4 K2 52.68(10) 7_575 2_564 ?
O3 K4 K2 139.13(12) . 2_564 ?
O27 K4 K2 109.73(11) . 2_564 ?
B7 K4 K2 114.42(14) . 2_564 ?
V5 K4 K2 129.26(9) . 2_564 ?
O25 K5 O27 94.15(13) . 5_567 ?
O25 K5 O9 97.81(13) . 7_566 ?
O27 K5 O9 87.86(13) 5_567 7_566 ?
O25 K5 O15 171.09(14) . . ?
O27 K5 O15 94.69(12) 5_567 . ?
O9 K5 O15 81.49(12) 7_566 . ?
O25 K5 O28 79.51(14) . 8_655 ?
O27 K5 O28 158.29(14) 5_567 8_655 ?
O9 K5 O28 113.47(13) 7_566 8_655 ?
O15 K5 O28 92.58(14) . 8_655 ?
O25 K5 O11 98.33(12) . . ?
O27 K5 O11 75.82(12) 5_567 . ?
O9 K5 O11 157.77(13) 7_566 . ?
O15 K5 O11 84.87(12) . . ?
O28 K5 O11 84.51(12) 8_655 . ?
O25 K5 O12 133.10(12) . . ?
O27 K5 O12 46.62(11) 5_567 . ?
O9 K5 O12 103.86(12) 7_566 . ?
O15 K5 O12 55.23(11) . . ?
O28 K5 O12 125.94(12) 8_655 . ?
O11 K5 O12 53.93(11) . . ?
O25 K5 O8 45.79(11) . 7_566 ?
O27 K5 O8 104.64(12) 5_567 7_566 ?
O9 K5 O8 54.51(11) 7_566 7_566 ?
O15 K5 O8 130.18(12) . 7_566 ?
O28 K5 O8 85.90(12) 8_655 7_566 ?
O11 K5 O8 144.04(11) . 7_566 ?
O12 K5 O8 148.10(11) . 7_566 ?
O25 K5 B1 24.73(13) . 7_566 ?
O27 K5 B1 90.01(14) 5_567 7_566 ?
O9 K5 B1 73.28(13) 7_566 7_566 ?
O15 K5 B1 154.15(14) . 7_566 ?
O28 K5 B1 92.30(15) 8_655 7_566 ?
O11 K5 B1 120.88(13) . 7_566 ?
O12 K5 B1 136.43(13) . 7_566 ?
O8 K5 B1 25.30(12) 7_566 7_566 ?
O25 K5 B9 76.37(15) . 5_567 ?
O27 K5 B9 21.74(15) 5_567 5_567 ?
O9 K5 B9 102.45(15) 7_566 5_567 ?
O15 K5 B9 112.50(14) . 5_567 ?
O28 K5 B9 138.90(16) 8_655 5_567 ?
O11 K5 B9 66.89(15) . 5_567 ?
O12 K5 B9 58.68(13) . 5_567 ?
O8 K5 B9 100.00(14) 7_566 5_567 ?
B1 K5 B9 79.11(15) 7_566 5_567 ?
O25 K5 B7 117.39(14) . 5_567 ?
O27 K5 B7 23.76(13) 5_567 5_567 ?
O9 K5 B7 89.59(14) 7_566 5_567 ?
O15 K5 B7 71.52(13) . 5_567 ?
O28 K5 B7 150.16(15) 8_655 5_567 ?
O11 K5 B7 69.39(14) . 5_567 ?
O12 K5 B7 24.80(12) . 5_567 ?
O8 K5 B7 123.74(13) 7_566 5_567 ?
B1 K5 B7 113.14(15) 7_566 5_567 ?
B9 K5 B7 41.64(15) 5_567 5_567 ?
O25 K5 V3 163.24(10) . . ?
O27 K5 V3 74.27(9) 5_567 . ?
O9 K5 V3 93.90(9) 7_566 . ?
O15 K5 V3 24.34(8) . . ?
O28 K5 V3 106.73(11) 8_655 . ?
O11 K5 V3 67.43(8) . . ?
O12 K5 V3 31.12(7) . . ?
O8 K5 V3 148.22(8) 7_566 . ?
B1 K5 V3 160.28(11) 7_566 . ?
B9 K5 V3 89.45(12) 5_567 . ?
B7 K5 V3 50.52(10) 5_567 . ?
O17 V1 O2 107.6(2) . . ?
O17 V1 O18 106.6(2) . . ?
O2 V1 O18 91.45(17) . . ?
O17 V1 O13 108.37(19) . . ?
O2 V1 O13 144.05(17) . . ?
O18 V1 O13 78.98(16) . . ?
O17 V1 O1 108.8(2) . . ?
O2 V1 O1 79.00(16) . . ?
O18 V1 O1 144.60(17) . . ?
O13 V1 O1 88.96(16) . . ?
O17 V1 V5 111.66(16) . . ?
O2 V1 V5 39.27(12) . . ?
O18 V1 V5 124.25(12) . . ?
O13 V1 V5 122.48(12) . . ?
O1 V1 V5 39.82(11) . . ?
O17 V1 V3 111.37(16) . . ?
O2 V1 V3 123.56(12) . . ?
O18 V1 V3 39.22(12) . . ?
O13 V1 V3 39.80(11) . . ?
O1 V1 V3 122.28(12) . . ?
V5 V1 V3 136.97(4) . . ?
O17 V1 K2 54.86(16) . . ?
O2 V1 K2 103.67(13) . . ?
O18 V1 K2 51.76(12) . . ?
O13 V1 K2 97.32(12) . . ?
O1 V1 K2 163.63(12) . . ?
V5 V1 K2 139.54(5) . . ?
V3 V1 K2 70.06(5) . . ?
O5 V2 O6 107.6(2) . . ?
O5 V2 O2 105.9(2) . . ?
O6 V2 O2 93.52(17) . . ?
O5 V2 O4 108.7(2) . . ?
O6 V2 O4 143.70(17) . . ?
O2 V2 O4 78.21(16) . . ?
O5 V2 O8 110.6(2) . . ?
O6 V2 O8 78.99(16) . . ?
O2 V2 O8 143.40(17) . . ?
O4 V2 O8 86.92(16) . . ?
O5 V2 V5 108.50(16) . . ?
O6 V2 V5 126.68(12) . . ?
O2 V2 V5 39.21(12) . . ?
O4 V2 V5 39.34(11) . . ?
O8 V2 V5 121.38(12) . . ?
O5 V2 V6 114.23(16) . . ?
O6 V2 V6 39.59(12) . . ?
O2 V2 V6 124.69(12) . . ?
O4 V2 V6 119.61(12) . . ?
O8 V2 V6 39.41(11) . . ?
V5 V2 V6 137.22(4) . . ?
O5 V2 K3 44.12(16) . . ?
O6 V2 K3 136.75(13) . . ?
O2 V2 K3 72.18(12) . . ?
O4 V2 K3 74.57(12) . . ?
O8 V2 K3 135.51(12) . . ?
V5 V2 K3 64.38(4) . . ?
V6 V2 K3 158.27(5) . . ?
O15 V3 O12 106.6(2) . . ?
O15 V3 O18 107.36(19) . . ?
O12 V3 O18 78.34(16) . . ?
O15 V3 O13 109.99(19) . . ?
O12 V3 O13 141.05(17) . . ?
O18 V3 O13 78.58(16) . . ?
O15 V3 O14 106.98(19) . . ?
O12 V3 O14 90.67(16) . . ?
O18 V3 O14 145.63(16) . . ?
O13 V3 O14 91.00(16) . . ?
O15 V3 V1 112.91(16) . . ?
O12 V3 V1 112.23(12) . . ?
O18 V3 V1 38.81(11) . . ?
O13 V3 V1 39.82(11) . . ?
O14 V3 V1 124.35(11) . . ?
O15 V3 V4 108.58(16) . . ?
O12 V3 V4 39.56(12) . . ?
O18 V3 V4 39.05(11) . . ?
O13 V3 V4 113.69(12) . . ?
O14 V3 V4 125.14(11) . . ?
V1 V3 V4 75.94(3) . . ?
O15 V3 K5 46.79(15) . . ?
O12 V3 K5 60.45(12) . . ?
O18 V3 K5 90.39(11) . . ?
O13 V3 K5 150.02(12) . . ?
O14 V3 K5 112.46(11) . . ?
V1 V3 K5 123.05(4) . . ?
V4 V3 K5 68.57(3) . . ?
O15 V3 K2 61.96(16) . . ?
O12 V3 K2 95.75(12) . . ?
O18 V3 K2 45.66(12) . . ?
O13 V3 K2 90.03(12) . . ?
O14 V3 K2 168.44(12) . . ?
V1 V3 K2 61.68(4) . . ?
V4 V3 K2 64.52(4) . . ?
K5 V3 K2 63.25(4) . . ?
O11 V4 O18 105.3(2) . . ?
O11 V4 O6 110.9(2) . . ?
O18 V4 O6 94.12(17) . . ?
O11 V4 O12 105.3(2) . . ?
O18 V4 O12 77.92(16) . . ?
O6 V4 O12 143.73(17) . . ?
O11 V4 O10 110.9(2) . . ?
O18 V4 O10 143.47(17) . . ?
O6 V4 O10 77.59(16) . . ?
O12 V4 O10 87.99(17) . . ?
O11 V4 V3 106.29(16) . . ?
O18 V4 V3 39.19(12) . . ?
O6 V4 V3 126.92(12) . . ?
O12 V4 V3 39.00(11) . . ?
O10 V4 V3 121.79(12) . . ?
O11 V4 V6 116.07(16) . . ?
O18 V4 V6 125.10(12) . . ?
O6 V4 V6 38.95(12) . . ?
O12 V4 V6 120.29(12) . . ?
O10 V4 V6 38.67(11) . . ?
V3 V4 V6 137.49(4) . . ?
O11 V4 K2 57.86(16) . . ?
O18 V4 K2 48.23(12) . . ?
O6 V4 K2 102.16(13) . . ?
O12 V4 K2 98.46(13) . . ?
O10 V4 K2 168.16(13) . . ?
V3 V4 K2 68.00(4) . . ?
V6 V4 K2 139.47(5) . . ?
O11 V4 K5 48.34(16) . . ?
O18 V4 K5 87.24(12) . . ?
O6 V4 K5 158.29(12) . . ?
O12 V4 K5 57.65(12) . . ?
O10 V4 K5 113.39(12) . . ?
V3 V4 K5 64.71(3) . . ?
V6 V4 K5 147.47(4) . . ?
K2 V4 K5 63.11(5) . . ?
O16 V5 O2 107.9(2) . . ?
O16 V5 O4 108.09(19) . . ?
O2 V5 O4 78.41(16) . . ?
O16 V5 O1 107.75(19) . . ?
O2 V5 O1 78.91(16) . . ?
O4 V5 O1 141.96(17) . . ?
O16 V5 O3 106.3(2) . . ?
O2 V5 O3 145.82(16) . . ?
O4 V5 O3 90.63(16) . . ?
O1 V5 O3 91.28(16) . . ?
O16 V5 V1 111.14(16) . . ?
O2 V5 V1 38.86(11) . . ?
O4 V5 V1 112.95(12) . . ?
O1 V5 V1 40.15(11) . . ?
O3 V5 V1 125.29(11) . . ?
O16 V5 V2 109.46(16) . . ?
O2 V5 V2 39.11(11) . . ?
O4 V5 V2 39.64(12) . . ?
O1 V5 V2 114.49(12) . . ?
O3 V5 V2 125.47(11) . . ?
V1 V5 V2 76.44(3) . . ?
O16 V5 K4 49.79(17) . . ?
O2 V5 K4 150.56(13) . . ?
O4 V5 K4 90.36(13) . . ?
O1 V5 K4 122.94(13) . . ?
O3 V5 K4 60.03(12) . . ?
V1 V5 K4 155.01(6) . . ?
V2 V5 K4 122.39(6) . . ?
O16 V5 K1 45.90(15) . 8_665 ?
O2 V5 K1 98.26(12) . 8_665 ?
O4 V5 K1 151.93(13) . 8_665 ?
O1 V5 K1 61.85(12) . 8_665 ?
O3 V5 K1 105.79(11) . 8_665 ?
V1 V5 K1 76.15(4) . 8_665 ?
V2 V5 K1 128.68(5) . 8_665 ?
K4 V5 K1 78.98(5) . 8_665 ?
O16 V5 K3 39.91(17) . . ?
O2 V5 K3 76.09(13) . . ?
O4 V5 K3 78.64(13) . . ?
O1 V5 K3 124.24(13) . . ?
O3 V5 K3 133.76(12) . . ?
V1 V5 K3 99.95(5) . . ?
V2 V5 K3 69.59(5) . . ?
K4 V5 K3 75.04(7) . . ?
K1 V5 K3 73.55(5) 8_665 . ?
O9 V6 O8 106.5(2) . . ?
O9 V6 O10 110.60(19) . . ?
O8 V6 O10 140.71(17) . . ?
O9 V6 O6 108.3(2) . . ?
O8 V6 O6 78.67(16) . . ?
O10 V6 O6 77.78(16) . . ?
O9 V6 O7 104.65(19) . . ?
O8 V6 O7 91.72(16) . . ?
O10 V6 O7 91.27(16) . . ?
O6 V6 O7 147.06(16) . . ?
O9 V6 V2 111.91(16) . . ?
O8 V6 V2 39.84(11) . . ?
O10 V6 V2 111.34(12) . . ?
O6 V6 V2 38.84(11) . . ?
O7 V6 V2 125.09(11) . . ?
O9 V6 V4 114.13(15) . . ?
O8 V6 V4 112.37(12) . . ?
O10 V6 V4 38.97(12) . . ?
O6 V6 V4 38.84(11) . . ?
O7 V6 V4 124.37(11) . . ?
V2 V6 V4 74.87(3) . . ?
O9 V6 K5 45.09(15) . 7_565 ?
O8 V6 K5 61.51(12) . 7_565 ?
O10 V6 K5 154.64(13) . 7_565 ?
O6 V6 K5 101.31(12) . 7_565 ?
O7 V6 K5 101.45(11) . 7_565 ?
V2 V6 K5 79.13(4) . 7_565 ?
V4 V6 K5 134.18(4) . 7_565 ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         2.376

_refine_diff_density_min         -1.200
_refine_diff_density_rms         0.203
_database_code_depnum_ccdc_archive 'CCDC 963463'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_Compound(7)

_audit_creation_method           SHELXL-97

_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'K10  (V12 B18 O60 H6) 9.5(H2O)'
_chemical_formula_sum            
'B9 H12.5 K5 O34.75 V6'
_chemical_formula_weight         1167.03


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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.3005 0.5294 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/n'

_symmetry_space_group_name_Hall  '-P 2yn'

loop_
_symmetry_equiv_pos_as_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                   13.1294(19)
_cell_length_b                   19.973(3)
_cell_length_c                   13.4315(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 115.079(2)

_cell_angle_gamma                90.00
_cell_volume                     3190.1(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?

_cell_measurement_theta_max      ?

_exptl_crystal_description       Polyhedron
_exptl_crystal_colour            'dark red'
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12

_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.404
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2224

_exptl_absorpt_coefficient_mu    2.462
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.702
_exptl_absorpt_correction_T_max  0.752
_exptl_absorpt_process_details   'Bruker SADABS'


_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'

_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?

_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            24885
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_sigmaI/netI    0.0369
_diffrn_reflns_limit_h_min       -15

_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.82

_diffrn_reflns_theta_max         26.00
_reflns_number_total             6275
_reflns_number_gt                5187
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART-NT (Bruker, 2001)'

_computing_cell_refinement       'SAINT-NT (Bruker, 1999)'
_computing_data_reduction        'SAINT-NT (Bruker, 1999)'
_computing_structure_solution    'SHELXTL-NT (Bruker, 1999)'
_computing_structure_refinement  'SHELXTL-NT (Bruker, 1999)'

_computing_molecular_graphics    'SHELXTL-NT (Bruker, 1999)'
_computing_publication_material  'SHELXTL-NT (Bruker, 1999)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 

 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 

 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1004P)²+10.9155P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   ?
_refine_ls_hydrogen_treatment    ?
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

_refine_ls_number_reflns         6275
_refine_ls_number_parameters     529
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0659
_refine_ls_R_factor_gt           0.0547
_refine_ls_wR_factor_ref         0.1759

_refine_ls_wR_factor_gt          0.1650
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_restrained_S_all      1.109
_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_symmetry_multiplicity

_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group















V1 V 0.53229(8) 0.11635(5) 0.71220(7) 0.0182(2) Uani 1 1 d . . .
V2 V 0.68807(8) -0.00116(5) 0.80101(7) 0.0186(2) Uani 1 1 d . . .
V3 V 0.33759(8) 0.15459(5) 0.49879(7) 0.0185(2) Uani 1 1 d . . .
V4 V 0.54039(8) 0.17270(5) 0.45287(7) 0.0183(2) Uani 1 1 d . . .
V5 V 0.77022(8) 0.06811(5) 0.65116(8) 0.0190(2) Uani 1 1 d . . .
V6 V 0.70039(8) 0.08215(5) 0.40600(8) 0.0189(2) Uani 1 1 d . . .
B1 B 0.5482(5) 0.0063(3) 0.1992(5) 0.0206(13) Uani 1 1 d . . .
B2 B 0.3059(5) 0.1507(3) 0.2550(5) 0.0209(13) Uani 1 1 d . . .
B3 B 0.1705(5) 0.0806(3) 0.2918(5) 0.0212(13) Uani 1 1 d . . .
B4 B 0.3577(6) 0.0796(3) 0.8648(6) 0.0258(14) Uani 1 1 d . . .
B5 B 0.2938(6) 0.0655(3) 0.6645(5) 0.0192(12) Uani 1 1 d . . .
B6 B 0.4739(5) 0.1174(3) 0.2176(5) 0.0201(13) Uani 1 1 d . . .
B7 B 0.8363(5) -0.0426(3) 0.5294(5) 0.0221(13) Uani 1 1 d . . .
B8 B 0.3717(6) 0.2246(3) 0.1449(5) 0.0227(13) Uani 1 1 d . . .
B9 B 1.0091(6) -0.0434(4) 0.7052(6) 0.0288(15) Uani 1 1 d . . .
O1 O 0.5403(3) 0.02834(19) 0.7787(3) 0.0218(8) Uani 1 1 d . . .
O2 O 0.6770(3) 0.08498(19) 0.7278(3) 0.0206(8) Uani 1 1 d . . .
O3 O 0.5596(4) 0.1744(2) 0.8057(4) 0.0315(10) Uani 1 1 d . . .
O4 O 0.7716(3) 0.0080(2) 0.9306(3) 0.0273(9) Uani 1 1 d . . .
O5 O 0.6402(3) -0.09694(19) 0.7865(3) 0.0194(8) Uani 1 1 d . . .
O6 O 0.7699(3) -0.01937(19) 0.7150(3) 0.0221(8) Uani 1 1 d . . .
O7 O 0.8898(4) 0.1038(2) 0.7240(4) 0.0305(10) Uani 1 1 d . . .
O8 O 0.7792(3) 0.02179(19) 0.5275(3) 0.0229(8) Uani 1 1 d . . .
O9 O 0.6865(3) 0.12915(19) 0.5290(3) 0.0210(8) Uani 1 1 d . . .
O10 O 0.7902(4) 0.1236(2) 0.3766(4) 0.0280(9) Uani 1 1 d . . .
O11 O 0.6550(3) 0.00484(18) 0.3017(3) 0.0186(8) Uani 1 1 d . . .
O12 O 0.5543(3) 0.12234(19) 0.3342(3) 0.0218(8) Uani 1 1 d . . .
O13 O 0.5602(4) 0.2523(2) 0.4453(4) 0.0325(10) Uani 1 1 d . . .
O14 O 0.3772(3) 0.1601(2) 0.3745(3) 0.0211(8) Uani 1 1 d . . .
O15 O 0.2889(4) 0.2277(2) 0.5068(3) 0.0273(9) Uani 1 1 d . . .
O16 O 0.3704(3) 0.10377(19) 0.6315(3) 0.0202(8) Uani 1 1 d . . .
O17 O 0.5007(3) 0.16160(19) 0.5743(3) 0.0213(8) Uani 1 1 d . . .
O18 O 0.2870(4) 0.0973(2) 0.7614(3) 0.0256(9) Uani 1 1 d . . .
O19 O 0.3451(4) 0.1120(2) 0.9500(4) 0.0358(11) Uani 1 1 d . . .
O20 O 0.4365(4) 0.0312(2) 0.8886(3) 0.0257(9) Uani 1 1 d . . .
O21 O 0.0461(3) 0.0688(2) 0.2375(3) 0.0272(9) Uani 1 1 d . . .
O22 O 0.1930(3) 0.1348(2) 0.2356(3) 0.0220(8) Uani 1 1 d . . .
O23 O 0.2048(3) 0.09510(19) 0.4139(3) 0.0201(8) Uani 1 1 d . . .
O24 O 0.3007(3) 0.2139(2) 0.1946(3) 0.0254(9) Uani 1 1 d . . .
O25 O 0.4604(3) 0.1836(2) 0.1645(3) 0.0256(9) Uani 1 1 d . . .
O26 O 0.5114(3) 0.07251(19) 0.1582(3) 0.0214(8) Uani 1 1 d . . .
O27 O 0.8166(3) -0.06242(19) 0.4209(3) 0.0202(8) Uani 1 1 d . . .
O28 O 0.9592(3) -0.0336(2) 0.5950(3) 0.0253(9) Uani 1 1 d . . .
O29 O 1.1219(4) -0.0273(3) 0.7636(4) 0.0537(16) Uani 1 1 d . . .
O30 O 0.8533(4) 0.2249(2) 0.5704(4) 0.0320(10) Uani 1 1 d . . .
K1 K 0.50855(15) 0.29006(8) 0.65739(15) 0.0349(4) Uani 0.80 1 d P . .
K2A K 0.8462(2) -0.12095(12) 1.0017(2) 0.0230(5) Uani 0.50 1 d P . .
K2B K 0.8837(6) -0.1032(4) 1.0699(6) 0.0275(14) Uani 0.20 1 d PU . .
K3 K 0.64899(16) 0.07427(9) 1.03488(15) 0.0491(4) Uani 1 1 d . . .
K4 K 0.81558(13) 0.19184(7) 0.84888(12) 0.0356(3) Uani 1 1 d . . .
K5 K 0.98761(14) 0.10816(9) 0.55731(17) 0.0348(4) Uani 0.80 1 d P . .
K6A K 0.2649(9) 0.2402(4) 0.8425(6) 0.065(3) Uani 0.30 1 d P . .
K6B K 0.3302(7) 0.2391(3) 0.8575(6) 0.0574(19) Uani 0.40 1 d P . .
O1W O 0.3200(11) 0.3285(7) 0.6821(11) 0.112(4) Uani 0.75 1 d P . .
O2W O 0.1077(8) 0.1594(10) 0.7750(8) 0.143(7) Uani 0.75 1 d P . .
O3W O 0.6235(10) 0.2109(5) 1.0999(11) 0.136(4) Uani 1 1 d . . .
O4W O 1.0457(5) -0.0950(3) 0.9837(4) 0.0476(13) Uani 1 1 d . . .
O5W O 1.0380(5) 0.2021(3) 0.4057(6) 0.0664(17) Uani 1 1 d . . .
O6W O 0.5000 0.0000 0.5000 0.072(5) Uani 0.50 2 d SP . .



_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

























V1 O3 1.634(4) . ?
V1 O2 1.925(4) . ?
V1 O17 1.941(4) . ?
V1 O16 1.950(4) . ?
V1 O1 1.955(4) . ?
V1 V2 3.0078(13) . ?
V1 V3 3.0204(13) . ?
V1 K1 3.5330(19) . ?
V1 K4 3.6999(19) . ?
V1 K3 4.026(2) . ?
V2 O4 1.627(4) . ?
V2 O6 1.917(4) . ?
V2 O1 1.926(4) . ?
V2 O2 1.956(4) . ?
V2 O5 1.997(4) . ?
V2 V5 2.9949(13) . ?
V2 K2A 3.543(3) . ?
V2 K3 3.7103(19) . ?
V2 K2B 3.991(7) . ?
V3 O15 1.615(4) . ?
V3 O16 1.935(4) . ?
V3 O17 1.947(4) . ?
V3 O14 1.950(4) . ?
V3 O23 2.016(4) . ?
V3 V4 2.9988(14) . ?
V3 K1 3.5837(19) . ?
V3 K4 3.6129(17) 4_565 ?
V4 O13 1.621(4) . ?
V4 O17 1.925(4) . ?
V4 O9 1.954(4) . ?
V4 O12 1.958(4) . ?
V4 O14 1.962(4) . ?
V4 V6 3.0334(13) . ?
V4 K1 3.767(2) . ?
V4 K4 3.8063(18) 4_565 ?
V5 O7 1.621(4) . ?
V5 O2 1.934(4) . ?
V5 O6 1.947(4) . ?
V5 O8 1.948(4) . ?
V5 O9 1.965(4) . ?
V5 V6 3.0336(14) . ?
V5 K4 3.4891(17) . ?
V5 K5 3.664(2) . ?
V6 O10 1.620(4) . ?
V6 O12 1.920(4) . ?
V6 O8 1.938(4) . ?
V6 O9 1.975(4) . ?
V6 O11 1.999(4) . ?
V6 K5 3.482(2) . ?
V6 K6A 3.828(10) 4_665 ?
B1 O26 1.436(7) . ?
B1 O20 1.481(7) 3_656 ?
B1 O1 1.485(7) 3_656 ?
B1 O11 1.492(7) . ?
B1 K3 3.308(7) 1_554 ?
B1 K3 3.503(7) 3_656 ?
B2 O22 1.427(7) . ?
B2 O24 1.485(7) . ?
B2 O14 1.489(7) . ?
B2 O5 1.517(7) 3_656 ?
B2 K2A 3.223(7) 3_656 ?
B2 K4 3.370(7) 4_565 ?
B3 O22 1.420(8) . ?
B3 O6 1.475(7) 3_656 ?
B3 O21 1.499(8) . ?
B3 O23 1.534(7) . ?
B3 K1 3.347(7) 4_565 ?
B4 O18 1.350(8) . ?
B4 O20 1.351(8) . ?
B4 O19 1.385(8) . ?
B4 K6B 3.204(10) . ?
B4 K3 3.372(7) 3_657 ?
B4 K6A 3.399(12) . ?
B4 K3 3.528(8) . ?
B5 O27 1.418(7) 3_656 ?
B5 O16 1.473(7) . ?
B5 O18 1.483(7) . ?
B5 O11 1.541(7) 3_656 ?
B6 O26 1.420(7) . ?
B6 O12 1.475(7) . ?
B6 O25 1.476(7) . ?
B6 O5 1.532(7) 3_656 ?
B7 O27 1.423(7) . ?
B7 O8 1.484(7) . ?
B7 O28 1.485(7) . ?
B7 O23 1.523(7) 3_656 ?
B7 K5 3.271(7) 3_756 ?
B7 K5 3.539(7) . ?
B8 O25 1.355(8) . ?
B8 O30 1.370(8) 4_565 ?
B8 O24 1.374(8) . ?
B8 K2A 3.401(7) 3_656 ?
B8 K4 3.542(7) 4_565 ?
B9 O28 1.355(8) . ?
B9 O21 1.360(8) 3_656 ?
B9 O29 1.389(8) . ?
B9 K5 3.566(8) . ?
O1 B1 1.485(7) 3_656 ?
O1 K3 3.249(4) . ?
O2 K4 2.829(4) . ?
O3 K1 2.936(5) . ?
O3 K4 3.178(5) . ?
O4 K2A 2.777(5) . ?
O4 K3 2.866(5) . ?
O4 K2B 2.874(8) . ?
O5 B2 1.517(7) 3_656 ?
O5 B6 1.532(7) 3_656 ?
O5 K2A 3.045(5) . ?
O6 B3 1.475(7) 3_656 ?
O7 K4 2.871(5) . ?
O7 K5 3.017(5) . ?
O7 K2B 3.087(9) 3_757 ?
O8 K5 3.113(4) . ?
O10 K5 2.715(5) . ?
O10 K6A 2.757(9) 4_665 ?
O10 K6B 2.824(8) 4_665 ?
O11 B5 1.541(7) 3_656 ?
O13 K2A 2.772(5) 2_656 ?
O13 K2B 3.008(8) 2_656 ?
O13 K4 3.117(5) 4_565 ?
O13 K1 3.283(5) . ?
O14 K4 3.046(4) 4_565 ?
O15 K4 2.799(4) 4_565 ?
O15 K1 3.002(5) . ?
O17 K1 2.782(4) . ?
O18 K6B 3.065(8) . ?
O18 K6A 3.111(10) . ?
O19 K6B 2.798(8) . ?
O19 K2A 2.853(5) 3_657 ?
O19 K2B 2.905(8) 3_657 ?
O19 K6A 2.909(10) . ?
O20 B1 1.481(7) 3_656 ?
O20 K3 2.780(5) 3_657 ?
O20 K3 2.782(5) . ?
O21 B9 1.360(8) 3_656 ?
O21 K1 2.982(5) 4_565 ?
O22 K1 2.658(4) 4_565 ?
O22 K2A 3.017(5) 3_656 ?
O23 B7 1.523(7) 3_656 ?
O24 K4 2.745(4) 4_565 ?
O24 K2A 3.131(5) 3_656 ?
O26 K3 2.924(4) 1_554 ?
O27 B5 1.418(7) 3_656 ?
O27 K5 2.625(4) 3_756 ?
O28 K5 2.847(4) 3_756 ?
O28 K5 2.928(5) . ?
O29 K3 3.217(5) 3_757 ?
O30 B8 1.370(8) 4_666 ?
O30 K6B 2.836(8) 4_665 ?
O30 K6A 2.862(9) 4_665 ?
O30 K5 2.973(5) . ?
K1 O22 2.658(4) 4_666 ?
K1 O1W 2.743(12) . ?
K1 O4W 2.867(6) 2_656 ?
K1 O21 2.982(5) 4_666 ?
K1 O5W 3.194(7) 4_566 ?
K1 B3 3.347(7) 4_666 ?
K2A K2B 0.909(8) . ?
K2A O13 2.772(5) 2_646 ?
K2A O4W 2.779(6) . ?
K2A O19 2.853(5) 3_657 ?
K2A O2W 2.902(13) 3_657 ?
K2A O22 3.017(5) 3_656 ?
K2A O24 3.131(5) 3_656 ?
K2A B2 3.223(7) 3_656 ?
K2A B8 3.401(7) 3_656 ?
K2B O2W 2.328(17) 3_657 ?
K2B O4W 2.825(9) . ?
K2B O19 2.905(8) 3_657 ?
K2B O13 3.008(8) 2_646 ?
K2B O7 3.087(9) 3_757 ?
K2B K6A 3.824(11) 3_657 ?
K2B K4 4.033(7) 3_757 ?
K2B K6B 4.305(9) 3_657 ?
K2B K1 4.420(8) 2_646 ?
K3 O20 2.780(5) 3_657 ?
K3 O26 2.924(4) 1_556 ?
K3 O3W 2.928(11) . ?
K3 O1W 2.993(15) 4_666 ?
K3 O29 3.217(6) 3_757 ?
K3 B1 3.308(7) 1_556 ?
K3 B4 3.372(7) 3_657 ?
K3 B1 3.503(7) 3_656 ?
K4 O24 2.745(4) 4_666 ?
K4 O15 2.799(4) 4_666 ?
K4 O4W 2.939(6) 3_757 ?
K4 O14 3.046(4) 4_666 ?
K4 O13 3.117(5) 4_666 ?
K4 B2 3.370(7) 4_666 ?
K4 B8 3.542(7) 4_666 ?
K4 V3 3.6129(17) 4_666 ?
K5 O27 2.625(4) 3_756 ?
K5 O28 2.847(4) 3_756 ?
K5 O2W 2.859(10) 1_655 ?
K5 O5W 3.042(7) . ?
K5 B7 3.271(7) 3_756 ?
K6A K6B 0.793(11) . ?
K6A O2W 2.469(19) . ?
K6A O10 2.757(9) 4_566 ?
K6A O30 2.862(9) 4_566 ?
K6A O1W 3.098(16) . ?
K6A O3W 3.144(16) 4_565 ?
K6A K2B 3.824(11) 3_657 ?
K6A V6 3.828(10) 4_566 ?
K6A K2A 3.843(10) 3_657 ?
K6B O5W 2.783(9) 4_566 ?
K6B O10 2.824(8) 4_566 ?
K6B O30 2.836(8) 4_566 ?
K6B O1W 2.914(16) . ?
K6B O2W 3.090(17) . ?
K6B K5 4.009(7) 4_566 ?
K6B K2A 4.269(6) 3_657 ?
K6B K2B 4.305(9) 3_657 ?
O1W K3 2.993(15) 4_565 ?
O2W K2B 2.328(17) 3_657 ?
O2W K5 2.859(10) 1_455 ?
O2W K2A 2.902(13) 3_657 ?
O3W K6A 3.144(16) 4_666 ?
O4W K1 2.867(6) 2_646 ?
O4W K4 2.939(6) 3_757 ?
O5W K6B 2.783(9) 4_665 ?
O5W K1 3.194(7) 4_665 ?

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















































































































































O3 V1 O2 105.2(2) . . ?
O3 V1 O17 106.9(2) . . ?
O2 V1 O17 93.30(17) . . ?
O3 V1 O16 110.6(2) . . ?
O2 V1 O16 144.23(17) . . ?
O17 V1 O16 77.76(16) . . ?
O3 V1 O1 109.6(2) . . ?
O2 V1 O1 78.36(16) . . ?
O17 V1 O1 143.46(17) . . ?
O16 V1 O1 88.43(16) . . ?
O3 V1 V2 111.00(16) . . ?
O2 V1 V2 39.57(11) . . ?
O17 V1 V2 125.19(12) . . ?
O16 V1 V2 121.17(12) . . ?
O1 V1 V2 38.85(11) . . ?
O3 V1 V3 111.82(16) . . ?
O2 V1 V3 125.78(12) . . ?
O17 V1 V3 39.11(12) . . ?
O16 V1 V3 38.80(11) . . ?
O1 V1 V3 121.40(12) . . ?
V2 V1 V3 137.17(4) . . ?
O3 V1 K1 55.54(16) . . ?
O2 V1 K1 109.76(12) . . ?
O17 V1 K1 51.65(12) . . ?
O16 V1 K1 91.81(12) . . ?
O1 V1 K1 164.03(12) . . ?
V2 V1 K1 146.52(5) . . ?
V3 V1 K1 65.76(4) . . ?
O3 V1 K4 58.81(17) . . ?
O2 V1 K4 48.75(12) . . ?
O17 V1 K4 92.70(12) . . ?
O16 V1 K4 163.33(12) . . ?
O1 V1 K4 106.97(12) . . ?
V2 V1 K4 75.50(4) . . ?
V3 V1 K4 129.51(4) . . ?
K1 V1 K4 71.61(4) . . ?
O3 V1 K3 57.41(16) . . ?
O2 V1 K3 84.66(12) . . ?
O17 V1 K3 162.60(12) . . ?
O16 V1 K3 113.52(11) . . ?
O1 V1 K3 52.98(12) . . ?
V2 V1 K3 61.68(3) . . ?
V3 V1 K3 149.01(4) . . ?
K1 V1 K3 112.90(5) . . ?
K4 V1 K3 72.97(4) . . ?
O4 V2 O6 111.7(2) . . ?
O4 V2 O1 108.0(2) . . ?
O6 V2 O1 138.54(17) . . ?
O4 V2 O2 108.1(2) . . ?
O6 V2 O2 78.77(16) . . ?
O1 V2 O2 78.31(16) . . ?
O4 V2 O5 104.69(19) . . ?
O6 V2 O5 89.61(16) . . ?
O1 V2 O5 91.33(16) . . ?
O2 V2 O5 147.17(16) . . ?
O4 V2 V5 113.28(16) . . ?
O6 V2 V5 39.55(12) . . ?
O1 V2 V5 112.36(12) . . ?
O2 V2 V5 39.40(11) . . ?
O5 V2 V5 124.42(11) . . ?
O4 V2 V1 111.90(16) . . ?
O6 V2 V1 111.69(12) . . ?
O1 V2 V1 39.53(12) . . ?
O2 V2 V1 38.84(11) . . ?
O5 V2 V1 125.16(12) . . ?
V5 V2 V1 75.59(3) . . ?
O4 V2 K2A 49.50(16) . . ?
O6 V2 K2A 91.90(13) . . ?
O1 V2 K2A 123.48(12) . . ?
O2 V2 K2A 150.57(13) . . ?
O5 V2 K2A 59.07(12) . . ?
V5 V2 K2A 124.14(5) . . ?
V1 V2 K2A 155.41(5) . . ?
O4 V2 K3 47.24(16) . . ?
O6 V2 K3 154.35(13) . . ?
O1 V2 K3 61.03(12) . . ?
O2 V2 K3 93.48(12) . . ?
O5 V2 K3 108.70(11) . . ?
V5 V2 K3 126.86(4) . . ?
V1 V2 K3 72.79(4) . . ?
K2A V2 K3 82.93(6) . . ?
O4 V2 K2B 37.45(19) . . ?
O6 V2 K2B 97.98(16) . . ?
O1 V2 K2B 121.08(15) . . ?
O2 V2 K2B 141.82(16) . . ?
O5 V2 K2B 69.78(15) . . ?
V5 V2 K2B 124.55(10) . . ?
V1 V2 K2B 145.67(11) . . ?
K2A V2 K2B 12.08(11) . . ?
K3 V2 K2B 73.02(11) . . ?
O15 V3 O16 110.64(19) . . ?
O15 V3 O17 106.2(2) . . ?
O16 V3 O17 77.97(16) . . ?
O15 V3 O14 105.20(19) . . ?
O16 V3 O14 141.48(17) . . ?
O17 V3 O14 78.98(16) . . ?
O15 V3 O23 107.39(19) . . ?
O16 V3 O23 90.75(16) . . ?
O17 V3 O23 146.42(17) . . ?
O14 V3 O23 91.70(16) . . ?
O15 V3 V4 108.38(16) . . ?
O16 V3 V4 112.50(12) . . ?
O17 V3 V4 38.97(11) . . ?
O14 V3 V4 40.11(11) . . ?
O23 V3 V4 125.80(11) . . ?
O15 V3 V1 111.40(16) . . ?
O16 V3 V1 39.16(12) . . ?
O17 V3 V1 38.95(11) . . ?
O14 V3 V1 113.65(12) . . ?
O23 V3 V1 124.65(11) . . ?
V4 V3 V1 75.97(3) . . ?
O15 V3 K1 56.20(16) . . ?
O16 V3 K1 90.56(12) . . ?
O17 V3 K1 50.41(12) . . ?
O14 V3 K1 97.99(12) . . ?
O23 V3 K1 162.66(12) . . ?
V4 V3 K1 69.16(4) . . ?
V1 V3 K1 64.02(4) . . ?
O15 V3 K4 47.88(15) . 4_565 ?
O16 V3 K4 153.24(12) . 4_565 ?
O17 V3 K4 92.29(12) . 4_565 ?
O14 V3 K4 57.48(12) . 4_565 ?
O23 V3 K4 109.85(11) . 4_565 ?
V4 V3 K4 69.59(4) . 4_565 ?
V1 V3 K4 125.40(4) . 4_565 ?
K1 V3 K4 64.68(4) . 4_565 ?
O13 V4 O17 105.9(2) . . ?
O13 V4 O9 108.7(2) . . ?
O17 V4 O9 93.66(17) . . ?
O13 V4 O12 112.3(2) . . ?
O17 V4 O12 141.57(17) . . ?
O9 V4 O12 77.73(16) . . ?
O13 V4 O14 105.1(2) . . ?
O17 V4 O14 79.24(16) . . ?
O9 V4 O14 146.11(17) . . ?
O12 V4 O14 87.42(16) . . ?
O13 V4 V3 108.15(17) . . ?
O17 V4 V3 39.52(12) . . ?
O9 V4 V3 126.79(12) . . ?
O12 V4 V3 120.19(12) . . ?
O14 V4 V3 39.82(11) . . ?
O13 V4 V6 115.33(17) . . ?
O17 V4 V6 124.58(12) . . ?
O9 V4 V6 39.70(11) . . ?
O12 V4 V6 38.08(12) . . ?
O14 V4 V6 120.48(12) . . ?
V3 V4 V6 136.40(4) . . ?
O13 V4 K1 60.38(17) . . ?
O17 V4 K1 45.55(12) . . ?
O9 V4 K1 106.46(12) . . ?
O12 V4 K1 172.30(12) . . ?
O14 V4 K1 92.14(12) . . ?
V3 V4 K1 62.77(4) . . ?
V6 V4 K1 145.39(4) . . ?
O13 V4 K4 53.15(17) . 4_565 ?
O17 V4 K4 86.93(12) . 4_565 ?
O9 V4 K4 160.90(12) . 4_565 ?
O12 V4 K4 113.07(12) . 4_565 ?
O14 V4 K4 52.67(12) . 4_565 ?
V3 V4 K4 62.82(3) . 4_565 ?
V6 V4 K4 147.69(4) . 4_565 ?
K1 V4 K4 61.11(4) . 4_565 ?
O7 V5 O2 105.77(19) . . ?
O7 V5 O6 108.2(2) . . ?
O2 V5 O6 78.57(16) . . ?
O7 V5 O8 109.3(2) . . ?
O2 V5 O8 144.83(17) . . ?
O6 V5 O8 87.79(16) . . ?
O7 V5 O9 106.7(2) . . ?
O2 V5 O9 94.59(17) . . ?
O6 V5 O9 145.05(17) . . ?
O8 V5 O9 78.31(16) . . ?
O7 V5 V2 109.29(16) . . ?
O2 V5 V2 39.93(12) . . ?
O6 V5 V2 38.81(11) . . ?
O8 V5 V2 121.52(12) . . ?
O9 V5 V2 127.92(12) . . ?
O7 V5 V6 112.58(16) . . ?
O2 V5 V6 126.40(12) . . ?
O6 V5 V6 120.31(12) . . ?
O8 V5 V6 38.57(12) . . ?
O9 V5 V6 39.75(11) . . ?
V2 V5 V6 137.98(4) . . ?
O7 V5 K4 54.55(16) . . ?
O2 V5 K4 54.11(12) . . ?
O6 V5 K4 109.39(12) . . ?
O8 V5 K4 158.89(13) . . ?
O9 V5 K4 92.91(12) . . ?
V2 V5 K4 79.02(4) . . ?
V6 V5 K4 129.51(4) . . ?
O7 V5 K5 54.21(16) . . ?
O2 V5 K5 154.99(12) . . ?
O6 V5 K5 119.67(12) . . ?
O8 V5 K5 58.18(12) . . ?
O9 V5 K5 79.57(12) . . ?
V2 V5 K5 152.50(5) . . ?
V6 V5 K5 61.80(4) . . ?
K4 V5 K5 101.58(5) . . ?
O10 V6 O12 109.9(2) . . ?
O10 V6 O8 109.8(2) . . ?
O12 V6 O8 138.27(17) . . ?
O10 V6 O9 107.23(19) . . ?
O12 V6 O9 78.13(16) . . ?
O8 V6 O9 78.28(16) . . ?
O10 V6 O11 104.77(19) . . ?
O12 V6 O11 91.92(16) . . ?
O8 V6 O11 90.24(16) . . ?
O9 V6 O11 147.99(16) . . ?
O10 V6 V4 112.70(16) . . ?
O12 V6 V4 38.98(11) . . ?
O8 V6 V4 111.44(12) . . ?
O9 V6 V4 39.20(12) . . ?
O11 V6 V4 125.40(11) . . ?
O10 V6 V5 113.28(16) . . ?
O12 V6 V5 111.22(12) . . ?
O8 V6 V5 38.79(11) . . ?
O9 V6 V5 39.51(12) . . ?
O11 V6 V5 123.56(11) . . ?
V4 V6 V5 75.35(3) . . ?
O10 V6 K5 49.15(16) . . ?
O12 V6 K5 146.63(13) . . ?
O8 V6 K5 62.72(13) . . ?
O9 V6 K5 84.39(12) . . ?
O11 V6 K5 116.85(11) . . ?
V4 V6 K5 117.64(5) . . ?
V5 V6 K5 68.04(4) . . ?
O10 V6 K6A 38.7(2) . 4_665 ?
O12 V6 K6A 76.6(2) . 4_665 ?
O8 V6 K6A 132.43(18) . 4_665 ?
O9 V6 K6A 81.57(18) . 4_665 ?
O11 V6 K6A 126.03(16) . 4_665 ?
V4 V6 K6A 74.43(17) . 4_665 ?
V5 V6 K6A 109.52(12) . 4_665 ?
K5 V6 K6A 72.82(15) . 4_665 ?
O26 B1 O20 107.3(5) . 3_656 ?
O26 B1 O1 109.9(5) . 3_656 ?
O20 B1 O1 107.8(5) 3_656 3_656 ?
O26 B1 O11 113.8(5) . . ?
O20 B1 O11 109.4(5) 3_656 . ?
O1 B1 O11 108.4(4) 3_656 . ?
O26 B1 K3 62.0(3) . 1_554 ?
O20 B1 K3 56.5(3) 3_656 1_554 ?
O1 B1 K3 153.1(4) 3_656 1_554 ?
O11 B1 K3 97.9(3) . 1_554 ?
O26 B1 K3 94.5(3) . 3_656 ?
O20 B1 K3 49.6(3) 3_656 3_656 ?
O1 B1 K3 67.8(3) 3_656 3_656 ?
O11 B1 K3 150.1(4) . 3_656 ?
K3 B1 K3 86.69(15) 1_554 3_656 ?
O22 B2 O24 106.6(5) . . ?
O22 B2 O14 110.8(5) . . ?
O24 B2 O14 110.1(5) . . ?
O22 B2 O5 112.7(5) . 3_656 ?
O24 B2 O5 108.7(4) . 3_656 ?
O14 B2 O5 107.9(4) . 3_656 ?
O22 B2 K2A 68.8(3) . 3_656 ?
O24 B2 K2A 73.1(3) . 3_656 ?
O14 B2 K2A 176.6(4) . 3_656 ?
O5 B2 K2A 69.5(3) 3_656 3_656 ?
O22 B2 K4 98.5(3) . 4_565 ?
O24 B2 K4 53.0(3) . 4_565 ?
O14 B2 K4 64.7(3) . 4_565 ?
O5 B2 K4 148.1(4) 3_656 4_565 ?
K2A B2 K4 118.7(2) 3_656 4_565 ?
O22 B3 O6 111.3(5) . 3_656 ?
O22 B3 O21 106.9(5) . . ?
O6 B3 O21 109.7(5) 3_656 . ?
O22 B3 O23 113.1(5) . . ?
O6 B3 O23 107.4(5) 3_656 . ?
O21 B3 O23 108.4(4) . . ?
O22 B3 K1 49.7(3) . 4_565 ?
O6 B3 K1 147.1(4) 3_656 4_565 ?
O21 B3 K1 63.0(3) . 4_565 ?
O23 B3 K1 105.2(3) . 4_565 ?
O18 B4 O20 123.7(5) . . ?
O18 B4 O19 117.2(6) . . ?
O20 B4 O19 119.1(6) . . ?
O18 B4 K6B 71.8(4) . . ?
O20 B4 K6B 141.6(5) . . ?
O19 B4 K6B 60.6(3) . . ?
O18 B4 K3 121.8(4) . 3_657 ?
O20 B4 K3 53.1(3) . 3_657 ?
O19 B4 K3 93.6(4) . 3_657 ?
K6B B4 K3 153.8(2) . 3_657 ?
O18 B4 K6A 66.3(3) . . ?
O20 B4 K6A 154.9(5) . . ?
O19 B4 K6A 57.9(3) . . ?
K6B B4 K6A 13.38(16) . . ?
K3 B4 K6A 145.7(3) 3_657 . ?
O18 B4 K3 139.3(4) . . ?
O20 B4 K3 46.7(3) . . ?
O19 B4 K3 87.5(4) . . ?
K6B B4 K3 97.3(2) . . ?
K3 B4 K3 85.33(17) 3_657 . ?
K6A B4 K3 109.6(3) . . ?
O27 B5 O16 111.9(4) 3_656 . ?
O27 B5 O18 108.0(5) 3_656 . ?
O16 B5 O18 110.1(5) . . ?
O27 B5 O11 111.5(5) 3_656 3_656 ?
O16 B5 O11 107.1(4) . 3_656 ?
O18 B5 O11 108.2(4) . 3_656 ?
O26 B6 O12 112.1(5) . . ?
O26 B6 O25 107.1(5) . . ?
O12 B6 O25 109.8(5) . . ?
O26 B6 O5 112.1(5) . 3_656 ?
O12 B6 O5 107.7(4) . 3_656 ?
O25 B6 O5 107.8(4) . 3_656 ?
O27 B7 O8 110.6(5) . . ?
O27 B7 O28 108.8(5) . . ?
O8 B7 O28 108.6(5) . . ?
O27 B7 O23 111.8(5) . 3_656 ?
O8 B7 O23 108.8(4) . 3_656 ?
O28 B7 O23 108.2(5) . 3_656 ?
O27 B7 K5 51.2(3) . 3_756 ?
O8 B7 K5 140.3(4) . 3_756 ?
O28 B7 K5 60.4(3) . 3_756 ?
O23 B7 K5 110.9(3) 3_656 3_756 ?
O27 B7 K5 101.3(3) . . ?
O8 B7 K5 61.4(3) . . ?
O28 B7 K5 54.2(3) . . ?
O23 B7 K5 146.6(4) 3_656 . ?
K5 B7 K5 85.90(16) 3_756 . ?
O25 B8 O30 117.2(5) . 4_565 ?
O25 B8 O24 121.1(5) . . ?
O30 B8 O24 121.6(5) 4_565 . ?
O25 B8 K2A 100.8(4) . 3_656 ?
O30 B8 K2A 100.4(4) 4_565 3_656 ?
O24 B8 K2A 67.0(3) . 3_656 ?
O25 B8 K4 125.3(4) . 4_565 ?
O30 B8 K4 100.8(4) 4_565 4_565 ?
O24 B8 K4 44.9(3) . 4_565 ?
K2A B8 K4 109.57(19) 3_656 4_565 ?
O28 B9 O21 123.1(6) . 3_656 ?
O28 B9 O29 119.3(6) . . ?
O21 B9 O29 117.6(6) 3_656 . ?
O28 B9 K5 51.8(3) . . ?
O21 B9 K5 134.2(4) 3_656 . ?
O29 B9 K5 86.0(4) . . ?
B1 O1 V2 130.4(3) 3_656 . ?
B1 O1 V1 127.9(3) 3_656 . ?
V2 O1 V1 101.62(18) . . ?
B1 O1 K3 87.1(3) 3_656 . ?
V2 O1 K3 87.72(14) . . ?
V1 O1 K3 98.31(15) . . ?
V1 O2 V5 144.7(2) . . ?
V1 O2 V2 101.59(17) . . ?
V5 O2 V2 100.67(17) . . ?
V1 O2 K4 100.47(15) . . ?
V5 O2 K4 92.25(14) . . ?
V2 O2 K4 118.82(17) . . ?
V1 O3 K1 97.15(19) . . ?
V1 O3 K4 95.09(19) . . ?
K1 O3 K4 87.57(13) . . ?
V2 O4 K2A 104.1(2) . . ?
V2 O4 K3 108.1(2) . . ?
K2A O4 K3 116.71(16) . . ?
V2 O4 K2B 122.4(3) . . ?
K2A O4 K2B 18.40(15) . . ?
K3 O4 K2B 106.1(2) . . ?
B2 O5 B6 113.5(4) 3_656 3_656 ?
B2 O5 V2 122.5(3) 3_656 . ?
B6 O5 V2 121.5(3) 3_656 . ?
B2 O5 K2A 82.6(3) 3_656 . ?
B6 O5 K2A 117.0(3) 3_656 . ?
V2 O5 K2A 86.69(14) . . ?
B3 O6 V2 129.9(3) 3_656 . ?
B3 O6 V5 128.1(3) 3_656 . ?
V2 O6 V5 101.64(18) . . ?
V5 O7 K4 98.06(19) . . ?
V5 O7 K5 99.95(19) . . ?
K4 O7 K5 140.60(17) . . ?
V5 O7 K2B 149.0(3) . 3_757 ?
K4 O7 K2B 85.14(18) . 3_757 ?
K5 O7 K2B 96.56(18) . 3_757 ?
B7 O8 V6 129.7(3) . . ?
B7 O8 V5 127.6(3) . . ?
V6 O8 V5 102.64(18) . . ?
B7 O8 K5 93.9(3) . . ?
V6 O8 K5 83.69(14) . . ?
V5 O8 K5 89.71(15) . . ?
V4 O9 V5 142.3(2) . . ?
V4 O9 V6 101.10(18) . . ?
V5 O9 V6 100.73(18) . . ?
V6 O10 K5 104.0(2) . . ?
V6 O10 K6A 119.7(3) . 4_665 ?
K5 O10 K6A 105.2(2) . 4_665 ?
V6 O10 K6B 134.4(3) . 4_665 ?
K5 O10 K6B 92.7(2) . 4_665 ?
K6A O10 K6B 16.3(2) 4_665 4_665 ?
B1 O11 B5 114.3(4) . 3_656 ?
B1 O11 V6 121.1(3) . . ?
B5 O11 V6 122.3(3) 3_656 . ?
B6 O12 V6 128.2(3) . . ?
B6 O12 V4 128.8(3) . . ?
V6 O12 V4 102.94(18) . . ?
V4 O13 K2A 160.9(3) . 2_656 ?
V4 O13 K2B 174.9(3) . 2_656 ?
K2A O13 K2B 17.48(14) 2_656 2_656 ?
V4 O13 K4 102.3(2) . 4_565 ?
K2A O13 K4 92.64(14) 2_656 4_565 ?
K2B O13 K4 82.35(17) 2_656 4_565 ?
V4 O13 K1 94.20(19) . . ?
K2A O13 K1 78.43(12) 2_656 . ?
K2B O13 K1 89.14(18) 2_656 . ?
K4 O13 K1 73.90(11) 4_565 . ?
B2 O14 V3 129.9(3) . . ?
B2 O14 V4 129.8(3) . . ?
V3 O14 V4 100.07(17) . . ?
B2 O14 K4 89.1(3) . 4_565 ?
V3 O14 K4 89.85(14) . 4_565 ?
V4 O14 K4 96.53(15) . 4_565 ?
V3 O15 K4 106.78(19) . 4_565 ?
V3 O15 K1 97.24(18) . . ?
K4 O15 K1 83.08(12) 4_565 . ?
B5 O16 V3 129.5(3) . . ?
B5 O16 V1 128.5(3) . . ?
V3 O16 V1 102.04(17) . . ?
V4 O17 V1 146.9(2) . . ?
V4 O17 V3 101.51(17) . . ?
V1 O17 V3 101.94(18) . . ?
V4 O17 K1 104.85(16) . . ?
V1 O17 K1 95.19(15) . . ?
V3 O17 K1 96.95(15) . . ?
B4 O18 B5 121.3(5) . . ?
B4 O18 K6B 83.4(4) . . ?
B5 O18 K6B 134.1(3) . . ?
B4 O18 K6A 90.3(4) . . ?
B5 O18 K6A 138.5(4) . . ?
K6B O18 K6A 14.73(19) . . ?
B4 O19 K6B 93.8(4) . . ?
B4 O19 K2A 130.0(4) . 3_657 ?
K6B O19 K2A 98.1(2) . 3_657 ?
B4 O19 K2B 112.2(4) . 3_657 ?
K6B O19 K2B 98.0(2) . 3_657 ?
K2A O19 K2B 18.13(15) 3_657 3_657 ?
B4 O19 K6A 98.3(4) . . ?
K6B O19 K6A 15.8(2) . . ?
K2A O19 K6A 83.7(3) 3_657 . ?
K2B O19 K6A 82.3(3) 3_657 . ?
B4 O20 B1 121.4(5) . 3_656 ?
B4 O20 K3 104.0(4) . 3_657 ?
B1 O20 K3 97.1(3) 3_656 3_657 ?
B4 O20 K3 112.6(4) . . ?
B1 O20 K3 106.5(3) 3_656 . ?
K3 O20 K3 114.49(14) 3_657 . ?
B9 O21 B3 121.0(5) 3_656 . ?
B9 O21 K1 120.7(4) 3_656 4_565 ?
B3 O21 K1 90.4(3) . 4_565 ?
B3 O22 B2 120.4(5) . . ?
B3 O22 K1 106.3(3) . 4_565 ?
B2 O22 K1 130.4(3) . 4_565 ?
B3 O22 K2A 120.7(3) . 3_656 ?
B2 O22 K2A 85.0(3) . 3_656 ?
K1 O22 K2A 85.14(12) 4_565 3_656 ?
B7 O23 B3 113.5(4) 3_656 . ?
B7 O23 V3 121.9(3) 3_656 . ?
B3 O23 V3 120.5(3) . . ?
B8 O24 B2 120.9(5) . . ?
B8 O24 K4 114.5(3) . 4_565 ?
B2 O24 K4 101.5(3) . 4_565 ?
B8 O24 K2A 89.2(3) . 3_656 ?
B2 O24 K2A 80.0(3) . 3_656 ?
K4 O24 K2A 149.72(16) 4_565 3_656 ?
B8 O25 B6 123.5(5) . . ?
B6 O26 B1 120.5(4) . . ?
B6 O26 K3 139.0(3) . 1_554 ?
B1 O26 K3 92.3(3) . 1_554 ?
B5 O27 B7 121.4(4) 3_656 . ?
B5 O27 K5 133.7(3) 3_656 3_756 ?
B7 O27 K5 103.8(3) . 3_756 ?
B9 O28 B7 122.1(5) . . ?
B9 O28 K5 123.8(4) . 3_756 ?
B7 O28 K5 92.6(3) . 3_756 ?
B9 O28 K5 106.9(4) . . ?
B7 O28 K5 101.6(3) . . ?
K5 O28 K5 107.05(13) 3_756 . ?
B9 O29 K3 143.1(5) . 3_757 ?
B8 O30 K6B 117.4(4) 4_666 4_665 ?
B8 O30 K6A 117.9(4) 4_666 4_665 ?
K6B O30 K6A 16.0(2) 4_665 4_665 ?
B8 O30 K5 134.1(4) 4_666 . ?
K6B O30 K5 87.25(17) 4_665 . ?
K6A O30 K5 96.3(2) 4_665 . ?
O22 K1 O1W 120.8(3) 4_666 . ?
O22 K1 O17 123.50(14) 4_666 . ?
O1W K1 O17 115.1(3) . . ?
O22 K1 O4W 74.85(15) 4_666 2_656 ?
O1W K1 O4W 82.6(3) . 2_656 ?
O17 K1 O4W 121.10(14) . 2_656 ?
O22 K1 O3 105.56(13) 4_666 . ?
O1W K1 O3 95.5(3) . . ?
O17 K1 O3 60.37(12) . . ?
O4W K1 O3 178.02(16) 2_656 . ?
O22 K1 O21 48.72(12) 4_666 4_666 ?
O1W K1 O21 73.2(3) . 4_666 ?
O17 K1 O21 171.31(14) . 4_666 ?
O4W K1 O21 55.86(13) 2_656 4_666 ?
O3 K1 O21 122.92(13) . 4_666 ?
O22 K1 O15 162.66(14) 4_666 . ?
O1W K1 O15 62.6(2) . . ?
O17 K1 O15 59.02(12) . . ?
O4W K1 O15 89.33(15) 2_656 . ?
O3 K1 O15 90.50(13) . . ?
O21 K1 O15 126.86(13) 4_666 . ?
O22 K1 O5W 82.70(15) 4_666 4_566 ?
O1W K1 O5W 64.9(3) . 4_566 ?
O17 K1 O5W 115.55(15) . 4_566 ?
O4W K1 O5W 122.49(17) 2_656 4_566 ?
O3 K1 O5W 55.83(15) . 4_566 ?
O21 K1 O5W 69.43(14) 4_666 4_566 ?
O15 K1 O5W 112.37(15) . 4_566 ?
O22 K1 O13 89.07(13) 4_666 . ?
O1W K1 O13 134.3(3) . . ?
O17 K1 O13 55.01(11) . . ?
O4W K1 O13 72.26(13) 2_656 . ?
O3 K1 O13 109.64(12) . . ?
O21 K1 O13 117.82(12) 4_666 . ?
O15 K1 O13 79.21(12) . . ?
O5W K1 O13 159.86(16) 4_566 . ?
O22 K1 B3 24.04(14) 4_666 4_666 ?
O1W K1 B3 96.8(3) . 4_666 ?
O17 K1 B3 146.64(15) . 4_666 ?
O4W K1 B3 70.23(16) 2_656 4_666 ?
O3 K1 B3 109.34(15) . 4_666 ?
O21 K1 B3 26.61(13) 4_666 4_666 ?
O15 K1 B3 153.25(15) . 4_666 ?
O5W K1 B3 68.34(16) 4_566 4_666 ?
O13 K1 B3 109.11(14) . 4_666 ?
O22 K1 V1 119.15(10) 4_666 . ?
O1W K1 V1 104.7(3) . . ?
O17 K1 V1 33.17(8) . . ?
O4W K1 V1 154.02(12) 2_656 . ?
O3 K1 V1 27.32(8) . . ?
O21 K1 V1 150.05(10) 4_666 . ?
O15 K1 V1 73.00(9) . . ?
O5W K1 V1 82.51(12) 4_566 . ?
O13 K1 V1 85.57(9) . . ?
B3 K1 V1 131.75(12) 4_666 . ?
O22 K1 V3 153.81(11) 4_666 . ?
O1W K1 V3 85.0(2) . . ?
O17 K1 V3 32.64(8) . . ?
O4W K1 V3 107.09(12) 2_656 . ?
O3 K1 V3 73.43(9) . . ?
O21 K1 V3 153.38(10) 4_666 . ?
O15 K1 V3 26.56(8) . . ?
O5W K1 V3 115.21(13) 4_566 . ?
O13 K1 V3 67.58(8) . . ?
B3 K1 V3 176.45(13) 4_666 . ?
V1 K1 V3 50.22(3) . . ?
K2B K2A O13 96.1(5) . 2_646 ?
K2B K2A O4 86.8(5) . . ?
O13 K2A O4 171.38(16) 2_646 . ?
K2B K2A O4W 83.6(5) . . ?
O13 K2A O4W 82.02(16) 2_646 . ?
O4 K2A O4W 90.32(16) . . ?
K2B K2A O19 84.2(5) . 3_657 ?
O13 K2A O19 109.63(16) 2_646 3_657 ?
O4 K2A O19 78.68(14) . 3_657 ?
O4W K2A O19 163.92(18) . 3_657 ?
K2B K2A O2W 43.5(6) . 3_657 ?
O13 K2A O2W 67.5(3) 2_646 3_657 ?
O4 K2A O2W 119.3(4) . 3_657 ?
O4W K2A O2W 110.4(3) . 3_657 ?
O19 K2A O2W 66.4(2) 3_657 3_657 ?
K2B K2A O22 151.4(5) . 3_656 ?
O13 K2A O22 92.66(14) 2_646 3_656 ?
O4 K2A O22 81.05(13) . 3_656 ?
O4W K2A O22 70.78(14) . 3_656 ?
O19 K2A O22 118.23(15) 3_657 3_656 ?
O2W K2A O22 159.3(4) 3_657 3_656 ?
K2B K2A O5 141.1(5) . . ?
O13 K2A O5 120.41(15) 2_646 . ?
O4 K2A O5 59.04(12) . . ?
O4W K2A O5 112.28(15) . . ?
O19 K2A O5 72.08(13) 3_657 . ?
O2W K2A O5 137.3(2) 3_657 . ?
O22 K2A O5 47.68(11) 3_656 . ?
K2B K2A O24 163.3(5) . 3_656 ?
O13 K2A O24 73.90(14) 2_646 3_656 ?
O4 K2A O24 104.98(14) . 3_656 ?
O4W K2A O24 107.70(15) . 3_656 ?
O19 K2A O24 86.63(14) 3_657 3_656 ?
O2W K2A O24 119.9(4) 3_657 3_656 ?
O22 K2A O24 44.59(11) 3_656 3_656 ?
O5 K2A O24 46.51(11) . 3_656 ?
K2B K2A B2 167.3(5) . 3_656 ?
O13 K2A B2 96.45(17) 2_646 3_656 ?
O4 K2A B2 80.51(15) . 3_656 ?
O4W K2A B2 96.94(17) . 3_656 ?
O19 K2A B2 92.79(16) 3_657 3_656 ?
O2W K2A B2 145.1(4) 3_657 3_656 ?
O22 K2A B2 26.17(14) 3_656 3_656 ?
O5 K2A B2 27.83(13) . 3_656 ?
O24 K2A B2 26.98(13) 3_656 3_656 ?
K2B K2A B8 141.7(5) . 3_656 ?
O13 K2A B8 76.43(16) 2_646 3_656 ?
O4 K2A B8 106.12(16) . 3_656 ?
O4W K2A B8 130.96(18) . 3_656 ?
O19 K2A B8 64.17(15) 3_657 3_656 ?
O2W K2A B8 101.1(4) 3_657 3_656 ?
O22 K2A B8 66.90(14) 3_656 3_656 ?
O5 K2A B8 49.88(14) . 3_656 ?
O24 K2A B8 23.83(13) 3_656 3_656 ?
B2 K2A B8 44.02(16) 3_656 3_656 ?
K2B K2A V2 113.3(5) . . ?
O13 K2A V2 149.89(14) 2_646 . ?
O4 K2A V2 26.45(9) . . ?
O4W K2A V2 94.49(13) . . ?
O19 K2A V2 80.91(11) 3_657 . ?
O2W K2A V2 139.8(3) 3_657 . ?
O22 K2A V2 58.39(9) 3_656 . ?
O5 K2A V2 34.24(8) . . ?
O24 K2A V2 78.84(10) 3_656 . ?
B2 K2A V2 54.09(12) 3_656 . ?
B8 K2A V2 83.83(13) 3_656 . ?
K2A K2B O2W 120.9(7) . 3_657 ?
K2A K2B O4W 77.8(5) . . ?
O2W K2B O4W 129.4(4) 3_657 . ?
K2A K2B O4 74.8(5) . . ?
O2W K2B O4 140.6(4) 3_657 . ?
O4W K2B O4 87.5(2) . . ?
K2A K2B O19 77.7(5) . 3_657 ?
O2W K2B O19 73.1(3) 3_657 3_657 ?
O4W K2B O19 153.4(3) . 3_657 ?
O4 K2B O19 76.3(2) . 3_657 ?
K2A K2B O13 66.4(4) . 2_646 ?
O2W K2B O13 71.2(4) 3_657 2_646 ?
O4W K2B O13 77.2(2) . 2_646 ?
O4 K2B O13 140.3(3) . 2_646 ?
O19 K2B O13 102.1(2) 3_657 2_646 ?
K2A K2B O7 143.7(6) . 3_757 ?
O2W K2B O7 62.1(3) 3_657 3_757 ?
O4W K2B O7 76.2(2) . 3_757 ?
O4 K2B O7 128.3(3) . 3_757 ?
O19 K2B O7 130.4(3) 3_657 3_757 ?
O13 K2B O7 83.5(2) 2_646 3_757 ?
K2A K2B K6A 84.4(5) . 3_657 ?
O2W K2B K6A 38.4(4) 3_657 3_657 ?
O4W K2B K6A 137.6(3) . 3_657 ?
O4 K2B K6A 124.5(3) . 3_657 ?
O19 K2B K6A 48.9(2) 3_657 3_657 ?
O13 K2B K6A 60.4(2) 2_646 3_657 ?
O7 K2B K6A 98.3(2) 3_757 3_657 ?
K2A K2B V2 54.7(4) . . ?
O2W K2B V2 145.6(3) 3_657 . ?
O4W K2B V2 84.7(2) . . ?
O4 K2B V2 20.13(10) . . ?
O19 K2B V2 72.78(17) 3_657 . ?
O13 K2B V2 120.7(3) 2_646 . ?
O7 K2B V2 145.0(2) 3_757 . ?
K6A K2B V2 115.3(2) 3_657 . ?
K2A K2B K4 98.6(5) . 3_757 ?
O2W K2B K4 82.8(3) 3_657 3_757 ?
O4W K2B K4 46.76(15) . 3_757 ?
O4 K2B K4 133.4(2) . 3_757 ?
O19 K2B K4 148.6(2) 3_657 3_757 ?
O13 K2B K4 49.99(13) 2_646 3_757 ?
O7 K2B K4 45.16(12) 3_757 3_757 ?
K6A K2B K4 99.9(2) 3_657 3_757 ?
V2 K2B K4 130.52(19) . 3_757 ?
K2A K2B K6B 81.7(5) . 3_657 ?
O2W K2B K6B 44.1(4) 3_657 3_657 ?
O4W K2B K6B 143.7(3) . 3_657 ?
O4 K2B K6B 115.6(2) . 3_657 ?
O19 K2B K6B 40.06(17) 3_657 3_657 ?
O13 K2B K6B 67.15(19) 2_646 3_657 ?
O7 K2B K6B 105.5(2) 3_757 3_657 ?
K6A K2B K6B 8.9(2) 3_657 3_657 ?
V2 K2B K6B 107.2(2) . 3_657 ?
K4 K2B K6B 108.62(19) 3_757 3_657 ?
K2A K2B K1 46.3(4) . 2_646 ?
O2W K2B K1 118.5(4) 3_657 2_646 ?
O4W K2B K1 39.41(15) . 2_646 ?
O4 K2B K1 98.5(2) . 2_646 ?
O19 K2B K1 121.9(2) 3_657 2_646 ?
O13 K2B K1 47.97(14) 2_646 2_646 ?
O7 K2B K1 98.54(18) 3_757 2_646 ?
K6A K2B K1 102.8(2) 3_657 2_646 ?
V2 K2B K1 83.85(14) . 2_646 ?
K4 K2B K1 53.95(9) 3_757 2_646 ?
K6B K2B K1 106.41(19) 3_657 2_646 ?
O20 K3 O20 65.51(14) 3_657 . ?
O20 K3 O4 103.24(13) 3_657 . ?
O20 K3 O4 96.61(13) . . ?
O20 K3 O26 48.57(11) 3_657 1_556 ?
O20 K3 O26 73.77(12) . 1_556 ?
O4 K3 O26 151.81(13) . 1_556 ?
O20 K3 O3W 118.75(18) 3_657 . ?
O20 K3 O3W 107.0(3) . . ?
O4 K3 O3W 137.31(19) . . ?
O26 K3 O3W 70.48(17) 1_556 . ?
O20 K3 O1W 123.7(2) 3_657 4_666 ?
O20 K3 O1W 156.1(3) . 4_666 ?
O4 K3 O1W 101.7(3) . 4_666 ?
O26 K3 O1W 96.0(2) 1_556 4_666 ?
O3W K3 O1W 49.2(4) . 4_666 ?
O20 K3 O29 81.24(14) 3_657 3_757 ?
O20 K3 O29 143.51(15) . 3_757 ?
O4 K3 O29 76.00(14) . 3_757 ?
O26 K3 O29 95.84(13) 1_556 3_757 ?
O3W K3 O29 101.9(3) . 3_757 ?
O1W K3 O29 57.4(3) 4_666 3_757 ?
O20 K3 O1 96.45(12) 3_657 . ?
O20 K3 O1 46.04(11) . . ?
O4 K3 O1 55.79(11) . . ?
O26 K3 O1 119.80(12) 1_556 . ?
O3W K3 O1 121.6(3) . . ?
O1W K3 O1 138.8(2) 4_666 . ?
O29 K3 O1 130.02(14) 3_757 . ?
O20 K3 B1 26.37(13) 3_657 1_556 ?
O20 K3 B1 77.22(15) . 1_556 ?
O4 K3 B1 127.08(15) . 1_556 ?
O26 K3 B1 25.70(13) 1_556 1_556 ?
O3W K3 B1 93.15(19) . 1_556 ?
O1W K3 B1 103.1(2) 4_666 1_556 ?
O29 K3 B1 79.32(15) 3_757 1_556 ?
O1 K3 B1 118.04(14) . 1_556 ?
O20 K3 B4 22.88(15) 3_657 3_657 ?
O20 K3 B4 79.17(16) . 3_657 ?
O4 K3 B4 83.68(15) . 3_657 ?
O26 K3 B4 68.62(14) 1_556 3_657 ?
O3W K3 B4 134.8(2) . 3_657 ?
O1W K3 B4 117.8(3) 4_666 3_657 ?
O29 K3 B4 64.61(17) 3_757 3_657 ?
O1 K3 B4 95.27(14) . 3_657 ?
B1 K3 B4 43.40(15) 1_556 3_657 ?
O20 K3 B1 73.94(14) 3_657 3_656 ?
O20 K3 B1 23.92(13) . 3_656 ?
O4 K3 B1 72.77(14) . 3_656 ?
O26 K3 B1 95.96(14) 1_556 3_656 ?
O3W K3 B1 124.1(3) . 3_656 ?
O1W K3 B1 162.3(2) 4_666 3_656 ?
O29 K3 B1 133.84(17) 3_757 3_656 ?
O1 K3 B1 25.04(12) . 3_656 ?
B1 K3 B1 93.31(15) 1_556 3_656 ?
B4 K3 B1 78.80(17) 3_657 3_656 ?
O20 K3 B4 76.45(15) 3_657 . ?
O20 K3 B4 20.70(14) . . ?
O4 K3 B4 112.12(14) . . ?
O26 K3 B4 66.84(14) 1_556 . ?
O3W K3 B4 86.3(3) . . ?
O1W K3 B4 135.4(3) 4_666 . ?
O29 K3 B4 157.46(16) 3_757 . ?
O1 K3 B4 56.88(13) . . ?
B1 K3 B4 79.28(16) 1_556 . ?
B4 K3 B4 94.67(17) 3_657 . ?
B1 K3 B4 41.14(15) 3_656 . ?
O24 K4 O15 100.72(13) 4_666 4_666 ?
O24 K4 O2 105.14(12) 4_666 . ?
O15 K4 O2 127.76(12) 4_666 . ?
O24 K4 O7 84.97(13) 4_666 . ?
O15 K4 O7 167.69(14) 4_666 . ?
O2 K4 O7 59.81(11) . . ?
O24 K4 O4W 148.38(15) 4_666 3_757 ?
O15 K4 O4W 91.94(14) 4_666 3_757 ?
O2 K4 O4W 89.00(13) . 3_757 ?
O7 K4 O4W 77.91(15) . 3_757 ?
O24 K4 O14 49.45(11) 4_666 4_666 ?
O15 K4 O14 57.95(11) 4_666 4_666 ?
O2 K4 O14 150.77(12) . 4_666 ?
O7 K4 O14 121.38(12) . 4_666 ?
O4W K4 O14 120.21(13) 3_757 4_666 ?
O24 K4 O13 78.41(12) 4_666 4_666 ?
O15 K4 O13 85.25(12) 4_666 4_666 ?
O2 K4 O13 143.87(12) . 4_666 ?
O7 K4 O13 85.23(12) . 4_666 ?
O4W K4 O13 73.87(13) 3_757 4_666 ?
O14 K4 O13 55.10(11) 4_666 4_666 ?
O24 K4 O3 101.88(13) 4_666 . ?
O15 K4 O3 74.87(12) 4_666 . ?
O2 K4 O3 55.92(11) . . ?
O7 K4 O3 114.90(12) . . ?
O4W K4 O3 109.40(14) 3_757 . ?
O14 K4 O3 109.66(12) 4_666 . ?
O13 K4 O3 159.86(12) 4_666 . ?
O24 K4 B2 25.58(13) 4_666 4_666 ?
O15 K4 B2 75.56(14) 4_666 4_666 ?
O2 K4 B2 125.15(14) . 4_666 ?
O7 K4 B2 108.73(15) . 4_666 ?
O4W K4 B2 144.38(16) 3_757 4_666 ?
O14 K4 B2 26.21(13) 4_666 4_666 ?
O13 K4 B2 71.96(14) 4_666 4_666 ?
O3 K4 B2 99.46(14) . 4_666 ?
O24 K4 V5 88.68(9) 4_666 . ?
O15 K4 V5 161.40(10) 4_666 . ?
O2 K4 V5 33.64(8) . . ?
O7 K4 V5 27.39(9) . . ?
O4W K4 V5 88.11(11) 3_757 . ?
O14 K4 V5 136.47(9) 4_666 . ?
O13 K4 V5 112.54(9) 4_666 . ?
O3 K4 V5 87.57(8) . . ?
B2 K4 V5 114.13(12) 4_666 . ?
O24 K4 B8 20.68(13) 4_666 4_666 ?
O15 K4 B8 116.69(14) 4_666 4_666 ?
O2 K4 B8 101.84(14) . 4_666 ?
O7 K4 B8 66.62(14) . 4_666 ?
O4W K4 B8 129.58(16) 3_757 4_666 ?
O14 K4 B8 59.84(13) 4_666 4_666 ?
O13 K4 B8 68.72(14) 4_666 4_666 ?
O3 K4 B8 117.45(14) . 4_666 ?
B2 K4 B8 42.10(15) 4_666 4_666 ?
V5 K4 B8 76.67(11) . 4_666 ?
O24 K4 V3 78.54(9) 4_666 4_666 ?
O15 K4 V3 25.34(8) 4_666 4_666 ?
O2 K4 V3 147.23(9) . 4_666 ?
O7 K4 V3 151.50(10) . 4_666 ?
O4W K4 V3 104.76(11) 3_757 4_666 ?
O14 K4 V3 32.68(7) 4_666 4_666 ?
O13 K4 V3 68.87(8) 4_666 4_666 ?
O3 K4 V3 91.33(9) . 4_666 ?
B2 K4 V3 52.98(11) 4_666 4_666 ?
V5 K4 V3 166.67(5) . 4_666 ?
B8 K4 V3 92.13(11) 4_666 4_666 ?
O27 K5 O10 131.13(14) 3_756 . ?
O27 K5 O28 51.01(12) 3_756 3_756 ?
O10 K5 O28 81.31(13) . 3_756 ?
O27 K5 O2W 85.5(2) 3_756 1_655 ?
O10 K5 O2W 141.0(3) . 1_655 ?
O28 K5 O2W 136.5(2) 3_756 1_655 ?
O27 K5 O28 80.50(12) 3_756 . ?
O10 K5 O28 96.94(13) . . ?
O28 K5 O28 72.95(13) 3_756 . ?
O2W K5 O28 103.0(4) 1_655 . ?
O27 K5 O30 147.53(14) 3_756 . ?
O10 K5 O30 66.33(13) . . ?
O28 K5 O30 141.72(14) 3_756 . ?
O2W K5 O30 75.1(3) 1_655 . ?
O28 K5 O30 128.75(13) . . ?
O27 K5 O7 127.74(14) 3_756 . ?
O10 K5 O7 96.96(13) . . ?
O28 K5 O7 146.06(14) 3_756 . ?
O2W K5 O7 58.4(3) 1_655 . ?
O28 K5 O7 73.64(12) . . ?
O30 K5 O7 61.91(13) . . ?
O27 K5 O5W 78.95(15) 3_756 . ?
O10 K5 O5W 74.21(16) . . ?
O28 K5 O5W 69.62(16) 3_756 . ?
O2W K5 O5W 106.4(4) 1_655 . ?
O28 K5 O5W 142.40(17) . . ?
O30 K5 O5W 81.87(16) . . ?
O7 K5 O5W 142.79(17) . . ?
O27 K5 O8 125.96(13) 3_756 . ?
O10 K5 O8 59.60(12) . . ?
O28 K5 O8 95.05(12) 3_756 . ?
O2W K5 O8 113.8(3) 1_655 . ?
O28 K5 O8 46.92(11) . . ?
O30 K5 O8 86.06(12) . . ?
O7 K5 O8 56.79(11) . . ?
O5W K5 O8 133.21(16) . . ?
O27 K5 B7 25.01(14) 3_756 3_756 ?
O10 K5 B7 106.15(16) . 3_756 ?
O28 K5 B7 26.98(14) 3_756 3_756 ?
O2W K5 B7 109.9(2) 1_655 3_756 ?
O28 K5 B7 80.55(14) . 3_756 ?
O30 K5 B7 149.46(16) . 3_756 ?
O7 K5 B7 147.15(16) . 3_756 ?
O5W K5 B7 67.73(17) . 3_756 ?
O8 K5 B7 116.60(15) . 3_756 ?
O27 K5 V6 141.28(11) 3_756 . ?
O10 K5 V6 26.83(9) . . ?
O28 K5 V6 92.15(9) 3_756 . ?
O2W K5 V6 129.9(2) 1_655 . ?
O28 K5 V6 76.75(9) . . ?
O30 K5 V6 68.21(9) . . ?
O7 K5 V6 74.49(9) . . ?
O5W K5 V6 100.98(14) . . ?
O8 K5 V6 33.60(8) . . ?
B7 K5 V6 119.11(13) 3_756 . ?
O27 K5 B7 101.24(15) 3_756 . ?
O10 K5 B7 73.82(14) . . ?
O28 K5 B7 77.09(14) 3_756 . ?
O2W K5 B7 117.0(4) 1_655 . ?
O28 K5 B7 24.28(13) . . ?
O30 K5 B7 110.69(14) . . ?
O7 K5 B7 69.99(14) . . ?
O5W K5 B7 136.53(18) . . ?
O8 K5 B7 24.73(12) . . ?
B7 K5 B7 94.10(16) 3_756 . ?
V6 K5 B7 52.47(11) . . ?
K6B K6A O2W 136.2(13) . . ?
K6B K6A O10 86.7(10) . 4_566 ?
O2W K6A O10 136.8(6) . 4_566 ?
K6B K6A O30 80.1(9) . 4_566 ?
O2W K6A O30 116.7(5) . 4_566 ?
O10 K6A O30 67.4(2) 4_566 4_566 ?
K6B K6A O19 74.1(10) . . ?
O2W K6A O19 71.2(4) . . ?
O10 K6A O19 142.5(3) 4_566 . ?
O30 K6A O19 77.6(2) 4_566 . ?
K6B K6A O1W 69.3(10) . . ?
O2W K6A O1W 121.5(5) . . ?
O10 K6A O1W 60.4(3) 4_566 . ?
O30 K6A O1W 119.8(3) 4_566 . ?
O19 K6A O1W 134.8(5) . . ?
K6B K6A O18 79.3(11) . . ?
O2W K6A O18 57.3(3) . . ?
O10 K6A O18 160.2(5) 4_566 . ?
O30 K6A O18 122.8(3) 4_566 . ?
O19 K6A O18 45.49(18) . . ?
O1W K6A O18 101.2(4) . . ?
K6B K6A O3W 111.8(11) . 4_565 ?
O2W K6A O3W 77.8(4) . 4_565 ?
O10 K6A O3W 80.9(3) 4_566 4_565 ?
O30 K6A O3W 145.7(4) 4_566 4_565 ?
O19 K6A O3W 135.9(3) . 4_565 ?
O1W K6A O3W 46.5(3) . 4_565 ?
O18 K6A O3W 91.4(3) . 4_565 ?
K6B K6A B4 69.2(10) . . ?
O2W K6A B4 68.2(4) . . ?
O10 K6A B4 154.6(4) 4_566 . ?
O30 K6A B4 99.7(3) 4_566 . ?
O19 K6A B4 23.78(16) . . ?
O1W K6A B4 114.7(4) . . ?
O18 K6A B4 23.41(15) . . ?
O3W K6A B4 114.6(3) 4_565 . ?
K6B K6A K2B 122.7(11) . 3_657 ?
O2W K6A K2B 35.9(3) . 3_657 ?
O10 K6A K2B 134.1(4) 4_566 3_657 ?
O30 K6A K2B 82.8(3) 4_566 3_657 ?
O19 K6A K2B 48.82(19) . 3_657 ?
O1W K6A K2B 157.1(3) . 3_657 ?
O18 K6A K2B 65.6(2) . 3_657 ?
O3W K6A K2B 112.8(3) 4_565 3_657 ?
B4 K6A K2B 60.5(2) . 3_657 ?
K6B K6A V6 106.5(10) . 4_566 ?
O2W K6A V6 117.3(5) . 4_566 ?
O10 K6A V6 21.56(14) 4_566 4_566 ?
O30 K6A V6 64.1(2) 4_566 4_566 ?
O19 K6A V6 140.6(3) . 4_566 ?
O1W K6A V6 76.5(3) . 4_566 ?
O18 K6A V6 172.1(3) . 4_566 ?
O3W K6A V6 81.6(3) 4_565 4_566 ?
B4 K6A V6 163.8(3) . 4_566 ?
K2B K6A V6 113.9(3) 3_657 4_566 ?
K6B K6A K2A 117.6(10) . 3_657 ?
O2W K6A K2A 49.0(3) . 3_657 ?
O10 K6A K2A 124.6(4) 4_566 3_657 ?
O30 K6A K2A 69.2(2) 4_566 3_657 ?
O19 K6A K2A 47.55(16) . 3_657 ?
O1W K6A K2A 170.4(3) . 3_657 ?
O18 K6A K2A 74.69(18) . 3_657 ?
O3W K6A K2A 124.3(3) 4_565 3_657 ?
B4 K6A K2A 64.67(18) . 3_657 ?
K2B K6A K2A 13.61(12) 3_657 3_657 ?
V6 K6A K2A 106.4(3) 4_566 3_657 ?
K6A K6B O5W 153.6(12) . 4_566 ?
K6A K6B O19 90.1(9) . . ?
O5W K6B O19 113.7(3) 4_566 . ?
K6A K6B O10 77.1(10) . 4_566 ?
O5W K6B O10 76.8(2) 4_566 4_566 ?
O19 K6B O10 145.3(3) . 4_566 ?
K6A K6B O30 83.9(10) . 4_566 ?
O5W K6B O30 89.1(3) 4_566 4_566 ?
O19 K6B O30 79.9(2) . 4_566 ?
O10 K6B O30 66.86(19) 4_566 4_566 ?
K6A K6B O1W 96.0(11) . . ?
O5W K6B O1W 68.5(3) 4_566 . ?
O19 K6B O1W 152.4(3) . . ?
O10 K6B O1W 62.1(3) 4_566 . ?
O30 K6B O1W 127.5(3) 4_566 . ?
K6A K6B O18 86.0(10) . . ?
O5W K6B O18 118.4(3) 4_566 . ?
O19 K6B O18 46.67(15) . . ?
O10 K6B O18 158.1(3) 4_566 . ?
O30 K6B O18 125.5(2) 4_566 . ?
O1W K6B O18 106.8(3) . . ?
K6A K6B O2W 33.6(10) . . ?
O5W K6B O2W 170.1(4) 4_566 . ?
O19 K6B O2W 64.5(3) . . ?
O10 K6B O2W 110.4(4) 4_566 . ?
O30 K6B O2W 100.0(3) 4_566 . ?
O1W K6B O2W 108.2(4) . . ?
O18 K6B O2W 52.8(3) . . ?
K6A K6B B4 97.4(10) . . ?
O5W K6B B4 109.0(3) 4_566 . ?
O19 K6B B4 25.56(16) . . ?
O10 K6B B4 170.4(3) 4_566 . ?
O30 K6B B4 105.0(3) 4_566 . ?
O1W K6B B4 126.8(3) . . ?
O18 K6B B4 24.75(16) . . ?
O2W K6B B4 64.9(3) . . ?
K6A K6B K5 110.3(11) . 4_566 ?
O5W K6B K5 49.25(17) 4_566 4_566 ?
O19 K6B K5 118.3(2) . 4_566 ?
O10 K6B K5 42.56(13) 4_566 4_566 ?
O30 K6B K5 47.78(13) 4_566 4_566 ?
O1W K6B K5 84.8(3) . 4_566 ?
O18 K6B K5 159.4(3) . 4_566 ?
O2W K6B K5 140.6(3) . 4_566 ?
B4 K6B K5 135.8(3) . 4_566 ?
K6A K6B K2A 52.9(9) . 3_657 ?
O5W K6B K2A 142.5(3) 4_566 3_657 ?
O19 K6B K2A 41.42(12) . 3_657 ?
O10 K6B K2A 109.9(2) 4_566 3_657 ?
O30 K6B K2A 62.62(14) 4_566 3_657 ?
O1W K6B K2A 148.2(4) . 3_657 ?
O18 K6B K2A 68.75(13) . 3_657 ?
O2W K6B K2A 42.8(2) . 3_657 ?
B4 K6B K2A 60.79(16) . 3_657 ?
K5 K6B K2A 110.29(16) 4_566 3_657 ?
K6A K6B K2B 48.4(9) . 3_657 ?
O5W K6B K2B 152.0(3) 4_566 3_657 ?
O19 K6B K2B 41.93(15) . 3_657 ?
O10 K6B K2B 115.3(2) 4_566 3_657 ?
O30 K6B K2B 74.52(19) 4_566 3_657 ?
O1W K6B K2B 139.4(4) . 3_657 ?
O18 K6B K2B 59.37(16) . 3_657 ?
O2W K6B K2B 31.6(3) . 3_657 ?
B4 K6B K2B 56.06(18) . 3_657 ?
K5 K6B K2B 121.95(19) 4_566 3_657 ?
K2A K6B K2B 12.16(10) 3_657 3_657 ?
K1 O1W K6B 101.1(5) . . ?
K1 O1W K3 124.4(5) . 4_565 ?
K6B O1W K3 134.1(4) . 4_565 ?
K1 O1W K6A 114.4(5) . . ?
K6B O1W K6A 14.7(2) . . ?
K3 O1W K6A 119.9(4) 4_565 . ?
K2B O2W K6A 105.7(4) 3_657 . ?
K2B O2W K5 122.6(8) 3_657 1_455 ?
K6A O2W K5 128.5(6) . 1_455 ?
K2B O2W K2A 15.6(2) 3_657 3_657 ?
K6A O2W K2A 91.0(4) . 3_657 ?
K5 O2W K2A 138.2(7) 1_455 3_657 ?
K2B O2W K6B 104.3(4) 3_657 . ?
K6A O2W K6B 10.2(3) . . ?
K5 O2W K6B 125.4(5) 1_455 . ?
K2A O2W K6B 90.8(3) 3_657 . ?
K3 O3W K6A 120.5(4) . 4_666 ?
K2A O4W K2B 18.64(16) . . ?
K2A O4W K1 85.94(16) . 2_646 ?
K2B O4W K1 101.9(2) . 2_646 ?
K2A O4W K4 96.45(16) . 3_757 ?
K2B O4W K4 88.8(2) . 3_757 ?
K1 O4W K4 83.05(15) 2_646 3_757 ?
K6B O5W K5 86.9(2) 4_665 . ?
K6B O5W K1 93.7(2) 4_665 4_665 ?
K5 O5W K1 139.9(2) . 4_665 ?

_diffrn_measured_fraction_theta_max 1.000

_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.827
_refine_diff_density_min         -0.876
_refine_diff_density_rms         0.175
_database_code_depnum_ccdc_archive 'CCDC 963464'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_Compound(8)

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '(V12 B18 O60 H6)2 (Cs2)2 (K8)2 (H2 O)20.8'

_chemical_formula_sum            '  B36 Cs4 H53.6 K16 O140.80 V24 '
_chemical_formula_weight         5075.79

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real

_atom_type_scat_dispersion_imag
_atom_type_scat_source



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'
O O 0.0106 0.0060 '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'
V V 0.3005 0.5294 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'


loop_
_symmetry_equiv_pos_as_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                   19.4188(14)
_cell_length_b                   18.6745(14)
_cell_length_c                   19.3128(14)

_cell_angle_alpha                90.00
_cell_angle_beta                 91.9440(10)
_cell_angle_gamma                90.00
_cell_volume                     6999.5(9)
_cell_formula_units_Z            2

_cell_measurement_temperature    297(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       Polyhedron
_exptl_crystal_colour            'dark red'

_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.383
_exptl_crystal_density_method    'not measured'

_exptl_crystal_F_000             4764.8
_exptl_absorpt_coefficient_mu    3.153
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.474
_exptl_absorpt_correction_T_max  0.664

_exptl_absorpt_process_details   'Sadabs (Bruker)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      297(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a

_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?

_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14181
_diffrn_reflns_av_R_equivalents  0.0257

_diffrn_reflns_av_sigmaI/netI    0.0344
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -22

_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         1.51
_diffrn_reflns_theta_max         24.99
_reflns_number_total             6148
_reflns_number_gt                5274
_reflns_threshold_expression     >2sigma(I)


_computing_data_collection       'SMART-NT (Bruker, 2001)'
_computing_cell_refinement       'SAINT-NT (Bruker, 1999)'
_computing_data_reduction        'SAINT-NT (Bruker, 1999)'
_computing_structure_solution    'SHELXTL-NT (Bruker, 1999)'

_computing_structure_refinement  'SHELXTL-NT (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL-NT (Bruker, 1999)'
_computing_publication_material  'SHELXTL-NT (Bruker, 1999)'


_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 

 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 

 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1573P)²+100.0646P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   ?
_refine_ls_hydrogen_treatment    ?

_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6066
_refine_ls_number_parameters     541
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0837

_refine_ls_R_factor_gt           0.0770
_refine_ls_wR_factor_ref         0.2358
_refine_ls_wR_factor_gt          0.2264
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.066

_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
















V1 V 0.21132(6) 0.44242(6) -0.03735(6) 0.0204(3) Uani 1 1 d . . .
V2 V 0.18205(6) 0.38487(6) 0.10469(6) 0.0189(3) Uani 1 1 d . . .
V3 V 0.17729(6) 0.24349(6) 0.17867(6) 0.0195(3) Uani 1 1 d . . .
V4 V 0.32771(6) 0.27529(6) 0.16615(6) 0.0195(3) Uani 1 1 d . . .
V5 V 0.43401(6) 0.27487(6) 0.05742(7) 0.0198(3) Uani 1 1 d . . .
V6 V 0.35017(6) 0.40658(6) 0.02496(7) 0.0206(3) Uani 1 1 d . . .
B1 B -0.0051(5) 0.4111(5) 0.0921(5) 0.029(2) Uani 1 1 d . . .
B2 B 0.0501(4) 0.2928(4) 0.0881(5) 0.0215(17) Uani 1 1 d . . .
B3 B 0.0674(4) 0.1603(4) 0.0904(4) 0.0218(17) Uani 1 1 d . . .
B4 B 0.2822(4) 0.1181(5) 0.1847(5) 0.0247(18) Uani 1 1 d . . .
B5 B 0.3929(4) 0.1135(4) 0.2554(4) 0.0213(17) Uani 1 1 d . . .
B6 B 0.3986(4) 0.1326(4) 0.1290(4) 0.0197(16) Uani 1 1 d . . .
B7 B 0.4337(4) 0.1185(4) 0.0078(4) 0.0209(17) Uani 1 1 d . . .
B8 B 0.3314(4) 0.4145(4) -0.1344(4) 0.0209(17) Uani 1 1 d . . .
B9 B 0.4488(5) 0.4669(5) -0.1193(5) 0.0275(19) Uani 1 1 d . . .
O1 O 0.2580(3) 0.4227(3) 0.0520(3) 0.0239(11) Uani 1 1 d . . .
O2 O 0.1391(3) 0.3972(3) 0.0126(3) 0.0260(12) Uani 1 1 d . . .
O3 O 0.2400(3) 0.3227(3) 0.1617(3) 0.0219(11) Uani 1 1 d . . .
O4 O 0.1211(2) 0.3027(3) 0.1176(3) 0.0239(11) Uani 1 1 d . . .
O5 O 0.2653(2) 0.1943(3) 0.1784(3) 0.0223(11) Uani 1 1 d . . .
O6 O 0.3677(3) 0.3391(3) 0.0992(3) 0.0221(11) Uani 1 1 d . . .
O7 O 0.3878(3) 0.2101(3) 0.1182(3) 0.0228(11) Uani 1 1 d . . .
O8 O 0.4105(3) 0.3380(3) -0.0192(3) 0.0250(11) Uani 1 1 d . . .
O9 O 0.3031(3) 0.4186(3) -0.0655(3) 0.0253(11) Uani 1 1 d . . .
O10 O 0.1715(3) 0.4024(3) -0.1267(3) 0.0198(10) Uani 1 1 d . . .
O11 O 0.1980(3) 0.5281(3) -0.0416(3) 0.0327(13) Uani 1 1 d . . .
O12 O 0.1561(3) 0.4505(3) 0.1518(3) 0.0335(13) Uani 1 1 d . . .
O13 O 0.1301(2) 0.1553(3) 0.1397(3) 0.0224(11) Uani 1 1 d . . .
O14 O 0.1511(3) 0.2499(3) 0.2568(3) 0.0344(13) Uani 1 1 d . . .
O15 O 0.3642(3) 0.2911(3) 0.2416(3) 0.0309(12) Uani 1 1 d . . .
O16 O 0.3935(3) 0.4789(3) 0.0434(3) 0.0334(13) Uani 1 1 d . . .
O17 O 0.0211(3) 0.4291(3) 0.0309(3) 0.0263(12) Uani 1 1 d . . .
O18 O -0.0428(4) 0.4604(3) 0.1276(4) 0.0463(17) Uani 1 1 d . . .
O19 O 0.0038(3) 0.3451(3) 0.1202(3) 0.0290(12) Uani 1 1 d . . .
O20 O 0.0259(3) 0.2220(3) 0.1054(3) 0.0246(11) Uani 1 1 d . . .
O21 O 0.0234(3) 0.0962(3) 0.1004(3) 0.0277(12) Uani 1 1 d . . .
O22 O 0.2214(3) 0.0762(3) 0.1871(3) 0.0211(11) Uani 1 1 d . . .
O23 O 0.3228(3) 0.1075(3) 0.2521(3) 0.0240(11) Uani 1 1 d . . .
O24 O 0.4245(3) 0.1141(4) 0.3201(3) 0.0379(14) Uani 1 1 d . . .
O25 O 0.4312(3) 0.1227(3) 0.1990(3) 0.0252(11) Uani 1 1 d . . .
O26 O 0.4449(2) 0.1031(3) 0.0807(3) 0.0207(11) Uani 1 1 d . . .
O27 O 0.4486(3) 0.1951(3) -0.0109(3) 0.0225(11) Uani 1 1 d . . .
O28 O 0.5105(3) 0.2918(3) 0.0898(3) 0.0306(13) Uani 1 1 d . . .
O29 O 0.4867(3) 0.5291(3) -0.1175(4) 0.0480(18) Uani 1 1 d . . .
O30 O 0.3816(3) 0.4739(3) -0.1424(3) 0.0299(13) Uani 1 1 d . . .
K1 K 0.5000 0.25805(17) 0.2500 0.0554(9) Uani 1 2 d S . .
K2 K 0.42127(14) 0.61254(13) -0.00838(14) 0.0377(6) Uani 0.75 1 d P . .
K3 K 0.3427(2) 0.4828(3) 0.19810(18) 0.0874(16) Uani 0.75 1 d P . .
K4 K 0.0000 0.2858(2) 0.2500 0.0531(8) Uani 1 2 d S . .
K5 K 0.40658(10) 0.05343(10) 0.44289(10) 0.0352(5) Uani 1 1 d . . .
K6 K 0.1115(2) 0.0890(3) 0.2949(2) 0.0471(11) Uani 0.50 1 d P . .
Cs1A Cs 0.17781(8) 0.42811(8) 0.30324(6) 0.0375(4) Uani 0.42 1 d P . 1
Cs1B Cs 0.2353(6) 0.4432(4) 0.2734(5) 0.067(3) Uani 0.08 1 d P . 2
Cs2 Cs 0.28776(11) 0.23269(10) 0.36345(10) 0.0758(5) Uani 0.50 1 d P . .
O1W O 0.2500 0.2500 0.0000 0.087(9) Uani 0.50 2 d SP . .
O2W O 0.3908(5) 0.7088(7) 0.1036(7) 0.099(4) Uani 1 1 d . . .
O3W O 0.3895(5) 0.1964(5) 0.4807(8) 0.100(4) Uani 1 1 d . . .
O4W O 0.5000 0.4013(9) 0.2500 0.149(10) Uani 1 2 d S . .
O5W O 0.2791(11) 0.6469(13) -0.0009(19) 0.136(13) Uani 0.50 1 d P . .
O6W O 0.2523(8) 0.5741(7) 0.1282(7) 0.087(5) Uani 0.75 1 d P . .
O7W O 0.3363(8) 0.6115(7) -0.1450(9) 0.116(7) Uani 0.95(4) 1 d P . .
O8W O 0.0000 0.1321(19) 0.2500 0.097(9) Uani 0.50 2 d SPU . .



_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


























V1 O11 1.622(6) . ?
V1 O2 1.924(6) . ?
V1 O9 1.932(5) . ?
V1 O1 1.957(5) . ?
V1 O10 2.011(5) . ?
V1 V6 2.9910(17) . ?
V1 V2 3.0181(17) . ?
V1 K5 3.626(2) 4 ?
V1 Cs1A 3.9511(17) 6_565 ?
V1 Cs1B 4.273(10) 6_565 ?
V2 O12 1.617(6) . ?
V2 O3 1.933(5) . ?
V2 O1 1.952(5) . ?
V2 O2 1.953(5) . ?
V2 O4 1.959(5) . ?
V2 V3 3.0049(17) . ?
V2 K5 3.689(2) 4 ?
V2 K3 3.995(4) . ?
V3 O14 1.613(6) . ?
V3 O4 1.927(5) . ?
V3 O5 1.941(5) . ?
V3 O3 1.951(5) . ?
V3 O13 2.018(5) . ?
V3 V4 2.9985(17) . ?
V3 K4 3.8336(14) . ?
V3 K6 3.896(5) . ?
V3 Cs1A 4.2039(18) . ?
V3 Cs1B 4.288(8) . ?
V4 O15 1.626(6) . ?
V4 O3 1.920(5) . ?
V4 O6 1.939(5) . ?
V4 O7 1.943(5) . ?
V4 O5 1.958(5) . ?
V4 V5 2.9941(18) . ?
V4 K1 3.6814(12) . ?
V4 K3 3.934(5) . ?
V4 Cs1B 4.194(10) . ?
V5 O28 1.623(5) . ?
V5 O7 1.928(5) . ?
V5 O8 1.935(5) . ?
V5 O6 1.954(5) . ?
V5 O27 2.017(5) . ?
V5 V6 3.0039(17) . ?
V5 K2 3.660(3) 5_665 ?
V5 K1 3.9051(13) . ?
V6 O16 1.624(6) . ?
V6 O1 1.906(5) . ?
V6 O6 1.931(5) . ?
V6 O8 1.951(5) . ?
V6 O9 1.957(5) . ?
V6 K3 3.642(3) . ?
B1 O17 1.346(12) . ?
B1 O19 1.356(11) . ?
B1 O18 1.376(11) . ?
B1 K5 3.357(10) 4 ?
B1 K5 3.369(10) 8_455 ?
B2 O20 1.446(10) . ?
B2 O19 1.476(10) . ?
B2 O4 1.486(9) . ?
B2 O27 1.510(10) 7 ?
B3 O20 1.441(10) . ?
B3 O8 1.454(10) 7 ?
B3 O21 1.486(9) . ?
B3 O13 1.524(9) . ?
B3 K2 3.480(9) 3_445 ?
B4 O22 1.420(10) . ?
B4 O5 1.463(10) . ?
B4 O10 1.508(11) 7 ?
B4 O23 1.513(10) . ?
B4 Cs1B 3.386(11) 4_545 ?
B4 Cs1A 3.638(8) 4_545 ?
B5 O25 1.350(10) . ?
B5 O23 1.364(10) . ?
B5 O24 1.374(11) . ?
B5 K1 3.411(9) . ?
B5 Cs1A 3.879(9) 4_545 ?
B6 O26 1.428(10) . ?
B6 O7 1.475(9) . ?
B6 O25 1.485(9) . ?
B6 O10 1.511(9) 7 ?
B7 O26 1.446(10) . ?
B7 O17 1.470(10) 7 ?
B7 O2 1.483(10) 7 ?
B7 O27 1.506(9) . ?
B7 K5 3.435(8) 2_655 ?
B7 K5 3.479(9) 6 ?
B8 O22 1.429(10) 7 ?
B8 O9 1.459(10) . ?
B8 O30 1.488(9) . ?
B8 O13 1.509(10) 7 ?
B8 K6 3.326(9) 7 ?
B8 Cs1B 3.671(11) 6_565 ?
B9 O21 1.343(11) 7 ?
B9 O30 1.371(10) . ?
B9 O29 1.375(11) . ?
B9 K2 3.515(10) . ?
O1 K3 3.408(6) . ?
O2 B7 1.483(10) 7 ?
O2 K5 3.176(6) 4 ?
O3 Cs1B 3.120(10) . ?
O3 Cs1A 3.610(5) . ?
O5 Cs2 3.656(6) . ?
O6 K3 3.339(6) . ?
O7 K1 3.413(5) . ?
O8 B3 1.454(10) 7 ?
O8 K2 3.418(6) 5_665 ?
O10 B4 1.508(11) 7 ?
O10 B6 1.511(9) 7 ?
O10 Cs1A 3.445(5) 6_565 ?
O10 Cs1B 3.705(11) 6_565 ?
O11 K5 2.872(6) 4 ?
O11 Cs1A 3.117(6) 6_565 ?
O11 Cs1B 3.708(13) 6_565 ?
O12 Cs1B 2.767(10) . ?
O12 K5 2.893(6) 4 ?
O12 Cs1A 2.970(6) . ?
O13 B8 1.509(10) 7 ?
O13 K6 3.272(7) . ?
O14 K4 3.008(6) . ?
O14 K6 3.192(8) . ?
O14 Cs2 3.320(6) . ?
O14 Cs1A 3.482(6) . ?
O15 K1 2.707(6) . ?
O16 K2 2.750(6) . ?
O16 K3 3.178(7) . ?
O17 B7 1.470(10) 7 ?
O17 K5 2.751(6) 4 ?
O17 K5 2.772(6) 8_455 ?
O18 Cs1A 3.042(7) 2 ?
O19 K4 2.744(6) . ?
O20 K4 3.092(6) . ?
O21 B9 1.343(11) 7 ?
O21 K2 2.855(6) 3_445 ?
O21 K6 3.367(7) 2 ?
O22 B8 1.429(10) 7 ?
O22 Cs1B 2.722(9) 4_545 ?
O22 K6 3.040(6) . ?
O22 K3 3.113(6) 4_545 ?
O22 Cs1A 3.389(5) 4_545 ?
O23 Cs2 3.264(6) . ?
O23 Cs1B 3.301(10) 4_545 ?
O23 Cs1A 3.516(6) 4_545 ?
O24 K5 2.662(6) . ?
O24 K1 3.368(7) . ?
O24 Cs2 3.578(7) . ?
O25 K1 3.010(6) . ?
O26 K5 3.078(5) 2_655 ?
O27 B2 1.510(10) 7 ?
O28 K2 2.750(6) 5_665 ?
O28 K1 3.170(6) . ?
O29 K2 2.944(9) . ?
O30 K6 3.177(7) 7 ?
O30 K3 3.249(6) 6_565 ?
O30 Cs1B 3.577(10) 6_565 ?
K1 O4W 2.676(16) . ?
K1 O15 2.707(6) 2_655 ?
K1 O25 3.010(6) 2_655 ?
K1 O28 3.170(6) 2_655 ?
K1 O24 3.368(7) 2_655 ?
K1 B5 3.411(9) 2_655 ?
K2 O28 2.750(6) 5_665 ?
K2 O5W 2.84(2) . ?
K2 O21 2.855(6) 3 ?
K2 O2W 2.890(12) . ?
K2 O7W 3.063(17) . ?
K2 O8 3.418(6) 5_665 ?
K2 B3 3.480(9) 3 ?
K2 V5 3.660(3) 5_665 ?
K2 K6 4.217(5) 4 ?
K3 K6 2.175(7) 4 ?
K3 O6W 2.767(19) . ?
K3 O22 3.113(6) 4 ?
K3 O30 3.249(6) 6_566 ?
K4 O19 2.744(6) 2 ?
K4 O8W 2.87(4) . ?
K4 O14 3.008(6) 2 ?
K4 O20 3.092(6) 2 ?
K4 B2 3.308(9) 2 ?
K4 V3 3.8336(14) 2 ?
K4 K6 4.338(6) 2 ?
K4 K6 4.338(6) . ?
K5 O17 2.751(6) 4_545 ?
K5 O17 2.772(6) 8_556 ?
K5 O3W 2.791(9) . ?
K5 O11 2.872(6) 4_545 ?
K5 O12 2.893(6) 4_545 ?
K5 O26 3.078(5) 2_655 ?
K5 O2 3.176(6) 4_545 ?
K5 B1 3.357(10) 4_545 ?
K5 O6W 3.355(17) 4_545 ?
K5 B1 3.369(10) 8_556 ?
K5 B7 3.435(8) 2_655 ?
K6 K3 2.175(7) 4_545 ?
K6 O8W 2.442(12) . ?
K6 O2W 2.976(15) 4_545 ?
K6 O6W 3.003(17) 4_545 ?
K6 O30 3.177(7) 7 ?
K6 B8 3.326(9) 7 ?
K6 O21 3.367(7) 2 ?
K6 K2 4.217(5) 4_545 ?
Cs1A O18 3.042(7) 2 ?
Cs1A O11 3.117(6) 6_566 ?
Cs1A O7W 3.288(16) 6_566 ?
Cs1A O22 3.389(5) 4 ?
Cs1A O10 3.445(5) 6_566 ?
Cs1A O23 3.516(6) 4 ?
Cs1A B4 3.638(8) 4 ?
Cs1A B5 3.879(9) 4 ?
Cs1A V1 3.9511(17) 6_566 ?
Cs1B O7W 2.676(18) 6_566 ?
Cs1B O22 2.722(9) 4 ?
Cs1B O23 3.301(10) 4 ?
Cs1B B4 3.386(11) 4 ?
Cs1B O30 3.577(10) 6_566 ?
Cs1B B8 3.671(11) 6_566 ?
Cs1B O10 3.705(11) 6_566 ?
Cs1B O11 3.708(13) 6_566 ?
Cs1B O6W 3.744(17) . ?
Cs2 O3W 3.031(15) . ?
Cs2 O7W 3.065(12) 6_566 ?
Cs2 O6W 3.067(14) 4_545 ?
Cs2 O5W 3.40(3) 4_545 ?
Cs2 O5W 3.46(4) 6_566 ?
Cs2 O2W 3.575(10) 4_545 ?
Cs2 K2 4.557(3) 6_566 ?
Cs2 Cs2 5.560(4) 7_556 ?
O2W K6 2.976(15) 4 ?
O2W Cs2 3.575(10) 4 ?
O5W Cs2 3.40(3) 4 ?
O5W Cs2 3.46(4) 6_565 ?
O6W K6 3.003(17) 4 ?
O6W Cs2 3.067(14) 4 ?
O6W K5 3.355(17) 4 ?
O7W Cs1B 2.676(18) 6_565 ?
O7W Cs2 3.065(12) 6_565 ?
O7W Cs1A 3.288(16) 6_565 ?
O8W K6 2.442(12) 2 ?

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





















































































































































O11 V1 O2 109.9(3) . . ?
O11 V1 O9 111.1(3) . . ?
O2 V1 O9 137.3(2) . . ?
O11 V1 O1 107.4(3) . . ?
O2 V1 O1 78.4(2) . . ?
O9 V1 O1 78.5(2) . . ?
O11 V1 O10 105.5(3) . . ?
O2 V1 O10 90.1(2) . . ?
O9 V1 O10 90.2(2) . . ?
O1 V1 O10 147.2(2) . . ?
O11 V1 V6 112.4(2) . . ?
O2 V1 V6 111.28(16) . . ?
O9 V1 V6 40.05(16) . . ?
O1 V1 V6 38.65(15) . . ?
O10 V1 V6 125.25(15) . . ?
O11 V1 V2 111.3(2) . . ?
O2 V1 V2 39.23(16) . . ?
O9 V1 V2 112.18(17) . . ?
O1 V1 V2 39.38(15) . . ?
O10 V1 V2 124.69(15) . . ?
V6 V1 V2 75.50(4) . . ?
O11 V1 K5 50.2(2) . 4 ?
O2 V1 K5 61.01(17) . 4 ?
O9 V1 K5 151.31(17) . 4 ?
O1 V1 K5 86.85(16) . 4 ?
O10 V1 K5 114.41(15) . 4 ?
V6 V1 K5 120.10(5) . 4 ?
V2 V1 K5 66.72(4) . 4 ?
O11 V1 Cs1A 48.3(2) . 6_565 ?
O2 V1 Cs1A 123.73(16) . 6_565 ?
O9 V1 Cs1A 92.92(17) . 6_565 ?
O1 V1 Cs1A 149.49(16) . 6_565 ?
O10 V1 Cs1A 60.66(14) . 6_565 ?
V6 V1 Cs1A 124.95(5) . 6_565 ?
V2 V1 Cs1A 153.51(5) . 6_565 ?
K5 V1 Cs1A 87.25(5) 4 6_565 ?
O11 V1 Cs1B 59.0(3) . 6_565 ?
O2 V1 Cs1B 138.6(2) . 6_565 ?
O9 V1 Cs1B 75.3(2) . 6_565 ?
O1 V1 Cs1B 142.0(2) . 6_565 ?
O10 V1 Cs1B 60.09(18) . 6_565 ?
V6 V1 Cs1B 109.45(16) . 6_565 ?
V2 V1 Cs1B 170.04(16) . 6_565 ?
K5 V1 Cs1B 103.51(16) 4 6_565 ?
Cs1A V1 Cs1B 17.71(16) 6_565 6_565 ?
O12 V2 O3 108.7(3) . . ?
O12 V2 O1 105.9(3) . . ?
O3 V2 O1 94.5(2) . . ?
O12 V2 O2 107.0(3) . . ?
O3 V2 O2 144.3(2) . . ?
O1 V2 O2 77.9(2) . . ?
O12 V2 O4 108.7(3) . . ?
O3 V2 O4 78.4(2) . . ?
O1 V2 O4 145.1(2) . . ?
O2 V2 O4 88.1(2) . . ?
O12 V2 V3 112.5(2) . . ?
O3 V2 V3 39.54(15) . . ?
O1 V2 V3 127.00(17) . . ?
O2 V2 V3 121.18(16) . . ?
O4 V2 V3 38.98(15) . . ?
O12 V2 V1 108.3(2) . . ?
O3 V2 V1 127.38(16) . . ?
O1 V2 V1 39.52(15) . . ?
O2 V2 V1 38.54(16) . . ?
O4 V2 V1 121.87(17) . . ?
V3 V2 V1 139.01(5) . . ?
O12 V2 K5 48.8(2) . 4 ?
O3 V2 K5 155.69(16) . 4 ?
O1 V2 K5 85.16(16) . 4 ?
O2 V2 K5 59.41(16) . 4 ?
O4 V2 K5 114.94(15) . 4 ?
V3 V2 K5 147.84(6) . 4 ?
V1 V2 K5 64.56(4) . 4 ?
O12 V2 K3 69.7(2) . . ?
O3 V2 K3 65.63(17) . . ?
O1 V2 K3 58.47(16) . . ?
O2 V2 K3 131.34(17) . . ?
O4 V2 K3 140.10(17) . . ?
V3 V2 K3 102.93(9) . . ?
V1 V2 K3 94.53(7) . . ?
K5 V2 K3 94.15(9) 4 . ?
O14 V3 O4 109.9(3) . . ?
O14 V3 O5 110.1(3) . . ?
O4 V3 O5 138.6(2) . . ?
O14 V3 O3 108.7(3) . . ?
O4 V3 O3 78.8(2) . . ?
O5 V3 O3 78.7(2) . . ?
O14 V3 O13 104.8(3) . . ?
O4 V3 O13 90.0(2) . . ?
O5 V3 O13 90.1(2) . . ?
O3 V3 O13 146.6(2) . . ?
O14 V3 V4 113.6(2) . . ?
O4 V3 V4 111.70(16) . . ?
O5 V3 V4 39.94(15) . . ?
O3 V3 V4 38.85(15) . . ?
O13 V3 V4 124.26(15) . . ?
O14 V3 V2 113.3(2) . . ?
O4 V3 V2 39.75(15) . . ?
O5 V3 V2 111.95(15) . . ?
O3 V3 V2 39.12(15) . . ?
O13 V3 V2 124.13(15) . . ?
V4 V3 V2 75.04(4) . . ?
O14 V3 K4 48.2(2) . . ?
O4 V3 K4 66.75(16) . . ?
O5 V3 K4 154.17(16) . . ?
O3 V3 K4 118.50(16) . . ?
O13 V3 K4 84.27(16) . . ?
V4 V3 K4 151.32(6) . . ?
V2 V3 K4 91.85(6) . . ?
O14 V3 K6 52.8(2) . . ?
O4 V3 K6 125.96(16) . . ?
O5 V3 K6 87.50(16) . . ?
O3 V3 K6 151.28(17) . . ?
O13 V3 K6 57.09(16) . . ?
V4 V3 K6 122.15(7) . . ?
V2 V3 K6 160.10(8) . . ?
K4 V3 K6 68.28(8) . . ?
O14 V3 Cs1A 53.1(2) . . ?
O4 V3 Cs1A 82.54(16) . . ?
O5 V3 Cs1A 113.88(16) . . ?
O3 V3 Cs1A 59.00(16) . . ?
O13 V3 Cs1A 151.04(15) . . ?
V4 V3 Cs1A 84.28(4) . . ?
V2 V3 Cs1A 63.39(4) . . ?
K4 V3 Cs1A 67.05(5) . . ?
K6 V3 Cs1A 105.79(7) . . ?
O14 V3 Cs1B 67.9(3) . . ?
O4 V3 Cs1B 84.12(19) . . ?
O5 V3 Cs1B 101.2(2) . . ?
O3 V3 Cs1B 41.9(2) . . ?
O13 V3 Cs1B 168.1(2) . . ?
V4 V3 Cs1B 67.63(18) . . ?
V2 V3 Cs1B 55.03(13) . . ?
K4 V3 Cs1B 83.90(18) . . ?
K6 V3 Cs1B 118.99(17) . . ?
Cs1A V3 Cs1B 17.64(18) . . ?
O15 V4 O3 108.4(3) . . ?
O15 V4 O6 108.3(3) . . ?
O3 V4 O6 93.5(2) . . ?
O15 V4 O7 106.8(3) . . ?
O3 V4 O7 144.5(2) . . ?
O6 V4 O7 78.9(2) . . ?
O15 V4 O5 106.5(3) . . ?
O3 V4 O5 79.1(2) . . ?
O6 V4 O5 145.0(2) . . ?
O7 V4 O5 87.6(2) . . ?
O15 V4 V5 109.8(2) . . ?
O3 V4 V5 126.98(16) . . ?
O6 V4 V5 39.92(15) . . ?
O7 V4 V5 39.16(15) . . ?
O5 V4 V5 121.82(16) . . ?
O15 V4 V3 111.1(2) . . ?
O3 V4 V3 39.61(15) . . ?
O6 V4 V3 126.07(16) . . ?
O7 V4 V3 121.13(16) . . ?
O5 V4 V3 39.52(15) . . ?
V5 V4 V3 138.83(6) . . ?
O15 V4 K1 42.2(2) . . ?
O3 V4 K1 148.45(17) . . ?
O6 V4 K1 88.18(15) . . ?
O7 V4 K1 66.61(16) . . ?
O5 V4 K1 115.85(16) . . ?
V5 V4 K1 70.75(3) . . ?
V3 V4 K1 145.13(5) . . ?
O15 V4 K3 69.7(2) . . ?
O3 V4 K3 67.25(17) . . ?
O6 V4 K3 57.99(16) . . ?
O7 V4 K3 130.50(16) . . ?
O5 V4 K3 141.75(16) . . ?
V5 V4 K3 93.63(6) . . ?
V3 V4 K3 104.46(8) . . ?
K1 V4 K3 87.46(9) . . ?
O15 V4 Cs1B 66.6(2) . . ?
O3 V4 Cs1B 44.2(2) . . ?
O6 V4 Cs1B 93.3(2) . . ?
O7 V4 Cs1B 167.9(2) . . ?
O5 V4 Cs1B 103.9(2) . . ?
V5 V4 Cs1B 131.68(17) . . ?
V3 V4 Cs1B 70.98(16) . . ?
K1 V4 Cs1B 104.22(13) . . ?
K3 V4 Cs1B 38.44(18) . . ?
O28 V5 O7 109.0(3) . . ?
O28 V5 O8 111.4(3) . . ?
O7 V5 O8 138.2(2) . . ?
O28 V5 O6 109.1(3) . . ?
O7 V5 O6 78.9(2) . . ?
O8 V5 O6 78.5(2) . . ?
O28 V5 O27 104.4(3) . . ?
O7 V5 O27 90.8(2) . . ?
O8 V5 O27 89.1(2) . . ?
O6 V5 O27 146.4(2) . . ?
O28 V5 V4 111.9(2) . . ?
O7 V5 V4 39.52(15) . . ?
O8 V5 V4 112.62(17) . . ?
O6 V5 V4 39.55(15) . . ?
O27 V5 V4 125.19(15) . . ?
O28 V5 V6 113.8(2) . . ?
O7 V5 V6 112.38(16) . . ?
O8 V5 V6 39.58(16) . . ?
O6 V5 V6 39.09(15) . . ?
O27 V5 V6 123.78(15) . . ?
V4 V5 V6 76.26(4) . . ?
O28 V5 K2 44.5(2) . 5_665 ?
O7 V5 K2 153.52(17) . 5_665 ?
O8 V5 K2 67.35(17) . 5_665 ?
O6 V5 K2 106.07(16) . 5_665 ?
O27 V5 K2 97.41(15) . 5_665 ?
V4 V5 K2 137.20(6) . 5_665 ?
V6 V5 K2 83.75(6) . 5_665 ?
O28 V5 K1 51.8(2) . . ?
O7 V5 K1 60.92(17) . . ?
O8 V5 K1 147.00(17) . . ?
O6 V5 K1 81.67(15) . . ?
O27 V5 K1 120.96(15) . . ?
V4 V5 K1 62.87(3) . . ?
V6 V5 K1 115.00(6) . . ?
K2 V5 K1 93.59(6) 5_665 . ?
O16 V6 O1 107.0(3) . . ?
O16 V6 O6 107.6(3) . . ?
O1 V6 O6 92.5(2) . . ?
O16 V6 O8 109.1(3) . . ?
O1 V6 O8 143.8(2) . . ?
O6 V6 O8 78.7(2) . . ?
O16 V6 O9 108.9(3) . . ?
O1 V6 O9 79.2(2) . . ?
O6 V6 O9 143.4(2) . . ?
O8 V6 O9 87.4(2) . . ?
O16 V6 V1 110.8(2) . . ?
O1 V6 V1 39.89(16) . . ?
O6 V6 V1 125.37(16) . . ?
O8 V6 V1 121.17(16) . . ?
O9 V6 V1 39.43(16) . . ?
O16 V6 V5 111.2(2) . . ?
O1 V6 V5 125.42(17) . . ?
O6 V6 V5 39.64(15) . . ?
O8 V6 V5 39.18(15) . . ?
O9 V6 V5 120.90(16) . . ?
V1 V6 V5 137.90(5) . . ?
O16 V6 K3 60.6(2) . . ?
O1 V6 K3 67.63(17) . . ?
O6 V6 K3 65.45(18) . . ?
O8 V6 K3 134.51(18) . . ?
O9 V6 K3 137.99(19) . . ?
V1 V6 K3 102.63(10) . . ?
V5 V6 K3 99.59(10) . . ?
O17 B1 O19 122.2(8) . . ?
O17 B1 O18 119.6(8) . . ?
O19 B1 O18 118.2(8) . . ?
O17 B1 K5 52.4(4) . 4 ?
O19 B1 K5 137.3(6) . 4 ?
O18 B1 K5 83.5(5) . 4 ?
O17 B1 K5 52.8(4) . 8_455 ?
O19 B1 K5 125.1(6) . 8_455 ?
O18 B1 K5 91.7(5) . 8_455 ?
K5 B1 K5 87.1(2) 4 8_455 ?
O20 B2 O19 107.5(6) . . ?
O20 B2 O4 109.2(6) . . ?
O19 B2 O4 109.1(6) . . ?
O20 B2 O27 112.5(6) . 7 ?
O19 B2 O27 110.3(6) . 7 ?
O4 B2 O27 108.3(6) . 7 ?
O20 B3 O8 111.0(6) . 7 ?
O20 B3 O21 106.9(6) . . ?
O8 B3 O21 109.3(6) 7 . ?
O20 B3 O13 111.2(6) . . ?
O8 B3 O13 109.7(6) 7 . ?
O21 B3 O13 108.7(6) . . ?
O20 B3 K2 82.3(4) . 3_445 ?
O8 B3 K2 75.5(4) 7 3_445 ?
O21 B3 K2 53.4(3) . 3_445 ?
O13 B3 K2 161.2(5) . 3_445 ?
O22 B4 O5 110.8(6) . . ?
O22 B4 O10 113.6(7) . 7 ?
O5 B4 O10 108.9(6) . 7 ?
O22 B4 O23 108.0(6) . . ?
O5 B4 O23 107.9(6) . . ?
O10 B4 O23 107.4(6) 7 . ?
O22 B4 Cs1B 50.9(4) . 4_545 ?
O5 B4 Cs1B 158.9(6) . 4_545 ?
O10 B4 Cs1B 89.9(5) 7 4_545 ?
O23 B4 Cs1B 73.8(4) . 4_545 ?
O22 B4 Cs1A 68.6(4) . 4_545 ?
O5 B4 Cs1A 178.8(6) . 4_545 ?
O10 B4 Cs1A 70.6(4) 7 4_545 ?
O23 B4 Cs1A 73.3(4) . 4_545 ?
Cs1B B4 Cs1A 21.0(2) 4_545 4_545 ?
O25 B5 O23 123.3(7) . . ?
O25 B5 O24 119.5(7) . . ?
O23 B5 O24 117.2(7) . . ?
O25 B5 K1 61.5(4) . . ?
O23 B5 K1 132.2(5) . . ?
O24 B5 K1 76.5(4) . . ?
O25 B5 Cs1A 94.4(5) . 4_545 ?
O23 B5 Cs1A 64.5(4) . 4_545 ?
O24 B5 Cs1A 114.5(5) . 4_545 ?
K1 B5 Cs1A 155.2(3) . 4_545 ?
O26 B6 O7 112.1(6) . . ?
O26 B6 O25 106.7(6) . . ?
O7 B6 O25 107.8(6) . . ?
O26 B6 O10 113.6(6) . 7 ?
O7 B6 O10 107.3(6) . 7 ?
O25 B6 O10 109.1(6) . 7 ?
O26 B7 O17 107.6(6) . 7 ?
O26 B7 O2 109.2(6) . 7 ?
O17 B7 O2 109.0(6) 7 7 ?
O26 B7 O27 113.4(6) . . ?
O17 B7 O27 109.3(6) 7 . ?
O2 B7 O27 108.2(6) 7 . ?
O26 B7 K5 63.6(3) . 2_655 ?
O17 B7 K5 51.6(3) 7 2_655 ?
O2 B7 K5 147.9(5) 7 2_655 ?
O27 B7 K5 102.9(4) . 2_655 ?
O26 B7 K5 100.6(4) . 6 ?
O17 B7 K5 49.1(3) 7 6 ?
O2 B7 K5 65.9(4) 7 6 ?
O27 B7 K5 144.9(5) . 6 ?
K5 B7 K5 84.15(19) 2_655 6 ?
O22 B8 O9 111.1(6) 7 . ?
O22 B8 O30 107.0(6) 7 . ?
O9 B8 O30 109.0(6) . . ?
O22 B8 O13 113.7(6) 7 7 ?
O9 B8 O13 108.0(6) . 7 ?
O30 B8 O13 108.0(6) . 7 ?
O22 B8 K6 66.0(4) 7 7 ?
O9 B8 K6 176.8(5) . 7 ?
O30 B8 K6 71.2(4) . 7 ?
O13 B8 K6 74.8(4) 7 7 ?
O22 B8 Cs1B 39.4(3) 7 6_565 ?
O9 B8 Cs1B 101.8(5) . 6_565 ?
O30 B8 Cs1B 74.6(4) . 6_565 ?
O13 B8 Cs1B 146.9(5) 7 6_565 ?
K6 B8 Cs1B 75.1(3) 7 6_565 ?
O21 B9 O30 122.8(7) 7 . ?
O21 B9 O29 121.6(7) 7 . ?
O30 B9 O29 115.6(7) . . ?
O21 B9 K2 125.5(6) 7 . ?
O30 B9 K2 87.8(5) . . ?
O29 B9 K2 54.8(5) . . ?
V6 O1 V2 145.0(3) . . ?
V6 O1 V1 101.5(2) . . ?
V2 O1 V1 101.1(2) . . ?
V6 O1 K3 81.22(18) . . ?
V2 O1 K3 92.31(19) . . ?
V1 O1 K3 149.8(3) . . ?
B7 O2 V1 131.2(5) 7 . ?
B7 O2 V2 126.3(5) 7 . ?
V1 O2 V2 102.2(2) . . ?
B7 O2 K5 88.9(4) 7 4 ?
V1 O2 K5 86.99(19) . 4 ?
V2 O2 K5 88.64(19) . 4 ?
V4 O3 V2 143.2(3) . . ?
V4 O3 V3 101.5(2) . . ?
V2 O3 V3 101.3(2) . . ?
V4 O3 Cs1B 110.4(3) . . ?
V2 O3 Cs1B 86.1(2) . . ?
V3 O3 Cs1B 113.4(3) . . ?
V4 O3 Cs1A 122.4(2) . . ?
V2 O3 Cs1A 84.31(17) . . ?
V3 O3 Cs1A 93.40(18) . . ?
Cs1B O3 Cs1A 20.8(2) . . ?
B2 O4 V3 131.5(4) . . ?
B2 O4 V2 127.2(4) . . ?
V3 O4 V2 101.3(2) . . ?
B4 O5 V3 130.9(5) . . ?
B4 O5 V4 128.5(5) . . ?
V3 O5 V4 100.5(2) . . ?
B4 O5 Cs2 95.2(4) . . ?
V3 O5 Cs2 88.89(18) . . ?
V4 O5 Cs2 85.01(17) . . ?
V6 O6 V4 146.2(3) . . ?
V6 O6 V5 101.3(2) . . ?
V4 O6 V5 100.5(2) . . ?
V6 O6 K3 82.80(19) . . ?
V4 O6 K3 92.5(2) . . ?
V5 O6 K3 147.2(2) . . ?
B6 O7 V5 129.3(5) . . ?
B6 O7 V4 129.2(5) . . ?
V5 O7 V4 101.3(2) . . ?
B6 O7 K1 93.9(4) . . ?
V5 O7 K1 89.49(18) . . ?
V4 O7 K1 81.89(18) . . ?
B3 O8 V5 131.8(5) 7 . ?
B3 O8 V6 126.9(4) 7 . ?
V5 O8 V6 101.2(2) . . ?
B3 O8 K2 80.2(4) 7 5_665 ?
V5 O8 K2 81.16(17) . 5_665 ?
V6 O8 K2 109.9(2) . 5_665 ?
B8 O9 V1 130.4(5) . . ?
B8 O9 V6 129.0(5) . . ?
V1 O9 V6 100.5(3) . . ?
B4 O10 B6 115.3(6) 7 7 ?
B4 O10 V1 120.7(4) 7 . ?
B6 O10 V1 120.3(4) 7 . ?
B4 O10 Cs1A 85.0(4) 7 6_565 ?
B6 O10 Cs1A 115.5(4) 7 6_565 ?
V1 O10 Cs1A 88.75(16) . 6_565 ?
B4 O10 Cs1B 66.0(4) 7 6_565 ?
B6 O10 Cs1B 129.8(4) 7 6_565 ?
V1 O10 Cs1B 91.8(2) . 6_565 ?
Cs1A O10 Cs1B 20.62(19) 6_565 6_565 ?
V1 O11 K5 104.1(3) . 4 ?
V1 O11 Cs1A 108.8(3) . 6_565 ?
K5 O11 Cs1A 121.7(2) 4 6_565 ?
V1 O11 Cs1B 99.0(3) . 6_565 ?
K5 O11 Cs1B 141.4(3) 4 6_565 ?
Cs1A O11 Cs1B 19.71(17) 6_565 6_565 ?
V2 O12 Cs1B 105.4(3) . . ?
V2 O12 K5 106.3(3) . 4 ?
Cs1B O12 K5 141.2(3) . 4 ?
V2 O12 Cs1A 114.3(3) . . ?
Cs1B O12 Cs1A 26.0(3) . . ?
K5 O12 Cs1A 139.3(2) 4 . ?
B8 O13 B3 113.5(6) 7 . ?
B8 O13 V3 120.7(4) 7 . ?
B3 O13 V3 121.8(4) . . ?
B8 O13 K6 78.8(4) 7 . ?
B3 O13 K6 119.0(4) . . ?
V3 O13 K6 91.7(2) . . ?
V3 O14 K4 108.3(3) . . ?
V3 O14 K6 103.4(3) . . ?
K4 O14 K6 88.75(19) . . ?
V3 O14 Cs2 107.6(3) . . ?
K4 O14 Cs2 143.8(2) . . ?
K6 O14 Cs2 87.68(17) . . ?
V3 O14 Cs1A 105.2(3) . . ?
K4 O14 Cs1A 86.24(16) . . ?
K6 O14 Cs1A 151.1(2) . . ?
Cs2 O14 Cs1A 79.82(14) . . ?
V4 O15 K1 114.0(3) . . ?
V6 O16 K2 141.4(3) . . ?
V6 O16 K3 92.9(3) . . ?
K2 O16 K3 113.1(2) . . ?
B1 O17 B7 123.0(6) . 7 ?
B1 O17 K5 104.8(5) . 4 ?
B7 O17 K5 107.1(4) 7 4 ?
B1 O17 K5 104.4(5) . 8_455 ?
B7 O17 K5 103.9(4) 7 8_455 ?
K5 O17 K5 114.06(19) 4 8_455 ?
B1 O18 Cs1A 124.6(6) . 2 ?
B1 O19 B2 120.3(7) . . ?
B1 O19 K4 136.5(5) . . ?
B2 O19 K4 98.8(4) . . ?
B3 O20 B2 119.8(6) . . ?
B3 O20 K4 126.8(4) . . ?
B2 O20 K4 85.4(4) . . ?
B9 O21 B3 120.9(6) 7 . ?
B9 O21 K2 123.9(5) 7 3_445 ?
B3 O21 K2 101.9(4) . 3_445 ?
B9 O21 K6 96.6(5) 7 2 ?
B3 O21 K6 124.9(5) . 2 ?
K2 O21 K6 84.92(16) 3_445 2 ?
B4 O22 B8 119.1(6) . 7 ?
B4 O22 Cs1B 105.3(5) . 4_545 ?
B8 O22 Cs1B 121.1(5) 7 4_545 ?
B4 O22 K6 125.6(5) . . ?
B8 O22 K6 88.6(4) 7 . ?
Cs1B O22 K6 95.6(3) 4_545 . ?
B4 O22 K3 133.3(5) . 4_545 ?
B8 O22 K3 106.3(4) 7 4_545 ?
Cs1B O22 K3 54.3(3) 4_545 4_545 ?
K6 O22 K3 41.39(14) . 4_545 ?
B4 O22 Cs1A 88.4(4) . 4_545 ?
B8 O22 Cs1A 122.5(4) 7 4_545 ?
Cs1B O22 Cs1A 21.3(3) 4_545 4_545 ?
K6 O22 Cs1A 116.37(17) . 4_545 ?
K3 O22 Cs1A 75.42(13) 4_545 4_545 ?
B5 O23 B4 121.3(6) . . ?
B5 O23 Cs2 98.1(5) . . ?
B4 O23 Cs2 111.0(4) . . ?
B5 O23 Cs1B 114.8(5) . 4_545 ?
B4 O23 Cs1B 80.1(4) . 4_545 ?
Cs2 O23 Cs1B 133.3(3) . 4_545 ?
B5 O23 Cs1A 95.0(4) . 4_545 ?
B4 O23 Cs1A 82.4(4) . 4_545 ?
Cs2 O23 Cs1A 152.14(17) . 4_545 ?
Cs1B O23 Cs1A 21.8(2) 4_545 4_545 ?
B5 O24 K5 137.7(5) . . ?
B5 O24 K1 80.1(4) . . ?
K5 O24 K1 140.3(2) . . ?
B5 O24 Cs2 84.6(5) . . ?
K5 O24 Cs2 86.26(17) . . ?
K1 O24 Cs2 86.38(16) . . ?
B5 O25 B6 121.4(6) . . ?
B5 O25 K1 95.3(4) . . ?
B6 O25 K1 111.3(4) . . ?
B6 O26 B7 118.8(5) . . ?
B6 O26 K5 145.8(4) . 2_655 ?
B7 O26 K5 91.5(4) . 2_655 ?
B7 O27 B2 112.9(6) . 7 ?
B7 O27 V5 120.9(4) . . ?
B2 O27 V5 122.9(4) 7 . ?
V5 O28 K2 111.0(3) . 5_665 ?
V5 O28 K1 104.4(3) . . ?
K2 O28 K1 137.4(2) 5_665 . ?
B9 O29 K2 102.8(6) . . ?
B9 O30 B8 121.1(6) . . ?
B9 O30 K6 101.3(5) . 7 ?
B8 O30 K6 82.5(4) . 7 ?
B9 O30 K3 121.3(5) . 6_565 ?
B8 O30 K3 98.7(4) . 6_565 ?
K6 O30 K3 39.56(14) 7 6_565 ?
B9 O30 Cs1B 157.1(5) . 6_565 ?
B8 O30 Cs1B 81.7(4) . 6_565 ?
K6 O30 Cs1B 78.3(2) 7 6_565 ?
K3 O30 Cs1B 46.1(2) 6_565 6_565 ?
O4W K1 O15 76.84(14) . 2_655 ?
O4W K1 O15 76.84(14) . . ?
O15 K1 O15 153.7(3) 2_655 . ?
O4W K1 O25 147.14(10) . . ?
O15 K1 O25 129.16(18) 2_655 . ?
O15 K1 O25 75.58(16) . . ?
O4W K1 O25 147.14(10) . 2_655 ?
O15 K1 O25 75.58(16) 2_655 2_655 ?
O15 K1 O25 129.16(18) . 2_655 ?
O25 K1 O25 65.7(2) . 2_655 ?
O4W K1 O28 78.52(12) . . ?
O15 K1 O28 85.32(16) 2_655 . ?
O15 K1 O28 89.48(16) . . ?
O25 K1 O28 83.70(14) . . ?
O25 K1 O28 116.37(16) 2_655 . ?
O4W K1 O28 78.52(12) . 2_655 ?
O15 K1 O28 89.48(16) 2_655 2_655 ?
O15 K1 O28 85.32(16) . 2_655 ?
O25 K1 O28 116.37(16) . 2_655 ?
O25 K1 O28 83.70(14) 2_655 2_655 ?
O28 K1 O28 157.0(2) . 2_655 ?
O4W K1 O24 142.94(12) . 2_655 ?
O15 K1 O24 76.66(17) 2_655 2_655 ?
O15 K1 O24 126.45(17) . 2_655 ?
O25 K1 O24 52.59(15) . 2_655 ?
O25 K1 O24 42.84(15) 2_655 2_655 ?
O28 K1 O24 73.94(15) . 2_655 ?
O28 K1 O24 126.47(16) 2_655 2_655 ?
O4W K1 O24 142.94(12) . . ?
O15 K1 O24 126.45(17) 2_655 . ?
O15 K1 O24 76.66(17) . . ?
O25 K1 O24 42.84(15) . . ?
O25 K1 O24 52.59(15) 2_655 . ?
O28 K1 O24 126.47(16) . . ?
O28 K1 O24 73.94(15) 2_655 . ?
O24 K1 O24 74.1(2) 2_655 . ?
O4W K1 B5 142.30(14) . . ?
O15 K1 B5 140.5(2) 2_655 . ?
O15 K1 B5 65.69(19) . . ?
O25 K1 B5 23.22(19) . . ?
O25 K1 B5 65.78(18) 2_655 . ?
O28 K1 B5 104.28(18) . . ?
O28 K1 B5 93.92(18) 2_655 . ?
O24 K1 B5 69.82(19) 2_655 . ?
O24 K1 B5 23.37(18) . . ?
O4W K1 B5 142.30(14) . 2_655 ?
O15 K1 B5 65.69(19) 2_655 2_655 ?
O15 K1 B5 140.5(2) . 2_655 ?
O25 K1 B5 65.78(18) . 2_655 ?
O25 K1 B5 23.22(19) 2_655 2_655 ?
O28 K1 B5 93.92(18) . 2_655 ?
O28 K1 B5 104.28(18) 2_655 2_655 ?
O24 K1 B5 23.37(18) 2_655 2_655 ?
O24 K1 B5 69.82(19) . 2_655 ?
B5 K1 B5 75.4(3) . 2_655 ?
O4W K1 O7 105.21(10) . . ?
O15 K1 O7 134.43(15) 2_655 . ?
O15 K1 O7 54.51(15) . . ?
O25 K1 O7 43.15(13) . . ?
O25 K1 O7 106.78(15) 2_655 . ?
O28 K1 O7 52.06(13) . . ?
O28 K1 O7 136.00(13) 2_655 . ?
O24 K1 O7 76.49(14) 2_655 . ?
O24 K1 O7 79.32(14) . . ?
B5 K1 O7 55.99(16) . . ?
B5 K1 O7 98.29(17) 2_655 . ?
O28 K2 O16 154.4(2) 5_665 . ?
O28 K2 O5W 111.7(7) 5_665 . ?
O16 K2 O5W 89.0(6) . . ?
O28 K2 O21 98.86(17) 5_665 3 ?
O16 K2 O21 77.04(17) . 3 ?
O5W K2 O21 129.6(8) . 3 ?
O28 K2 O2W 98.0(3) 5_665 . ?
O16 K2 O2W 104.2(3) . . ?
O5W K2 O2W 66.3(6) . . ?
O21 K2 O2W 70.7(3) 3 . ?
O28 K2 O29 72.91(18) 5_665 . ?
O16 K2 O29 82.80(19) . . ?
O5W K2 O29 126.8(6) . . ?
O21 K2 O29 99.45(19) 3 . ?
O2W K2 O29 165.8(2) . . ?
O28 K2 O7W 76.5(3) 5_665 . ?
O16 K2 O7W 101.6(3) . . ?
O5W K2 O7W 63.2(8) . . ?
O21 K2 O7W 166.6(3) 3 . ?
O2W K2 O7W 122.1(4) . . ?
O29 K2 O7W 67.3(3) . . ?
O28 K2 O8 55.77(14) 5_665 5_665 ?
O16 K2 O8 112.76(17) . 5_665 ?
O5W K2 O8 148.8(4) . 5_665 ?
O21 K2 O8 43.80(14) 3 5_665 ?
O2W K2 O8 86.2(2) . 5_665 ?
O29 K2 O8 79.69(16) . 5_665 ?
O7W K2 O8 128.3(3) . 5_665 ?
O28 K2 B3 75.38(18) 5_665 3 ?
O16 K2 B3 101.52(19) . 3 ?
O5W K2 B3 133.6(6) . 3 ?
O21 K2 B3 24.69(17) 3 3 ?
O2W K2 B3 67.3(2) . 3 ?
O29 K2 B3 99.4(2) . 3 ?
O7W K2 B3 151.5(3) . 3 ?
O8 K2 B3 24.31(17) 5_665 3 ?
O28 K2 B9 93.9(2) 5_665 . ?
O16 K2 B9 63.6(2) . . ?
O5W K2 B9 111.9(5) . . ?
O21 K2 B9 104.5(2) 3 . ?
O2W K2 B9 167.8(3) . . ?
O29 K2 B9 22.42(19) . . ?
O7W K2 B9 63.8(3) . . ?
O8 K2 B9 98.03(18) 5_665 . ?
B3 K2 B9 113.2(2) 3 . ?
O28 K2 V5 24.46(11) 5_665 5_665 ?
O16 K2 V5 141.05(16) . 5_665 ?
O5W K2 V5 129.7(6) . 5_665 ?
O21 K2 V5 74.43(12) 3 5_665 ?
O2W K2 V5 90.8(2) . 5_665 ?
O29 K2 V5 76.40(13) . 5_665 ?
O7W K2 V5 100.2(3) . 5_665 ?
O8 K2 V5 31.49(9) 5_665 5_665 ?
B3 K2 V5 51.39(14) 3 5_665 ?
B9 K2 V5 98.78(16) . 5_665 ?
O28 K2 K6 135.96(16) 5_665 4 ?
O16 K2 K6 60.77(15) . 4 ?
O5W K2 K6 78.1(8) . 4 ?
O21 K2 K6 52.68(13) 3 4 ?
O2W K2 K6 44.9(3) . 4 ?
O29 K2 K6 136.73(16) . 4 ?
O7W K2 K6 138.3(3) . 4 ?
O8 K2 K6 92.92(12) 5_665 4 ?
B3 K2 K6 68.79(16) 3 4 ?
B9 K2 K6 123.15(18) . 4 ?
V5 K2 K6 117.11(9) 5_665 4 ?
K6 K3 O6W 73.7(3) 4 . ?
K6 K3 O22 67.50(17) 4 4 ?
O6W K3 O22 74.9(3) . 4 ?
K6 K3 O16 86.63(19) 4 . ?
O6W K3 O16 76.5(3) . . ?
O22 K3 O16 145.8(2) 4 . ?
K6 K3 O30 68.45(17) 4 6_566 ?
O6W K3 O30 115.6(3) . 6_566 ?
O22 K3 O30 43.20(13) 4 6_566 ?
O16 K3 O30 145.87(19) . 6_566 ?
K6 K3 O6 134.58(19) 4 . ?
O6W K3 O6 108.6(3) . . ?
O22 K3 O6 157.91(18) 4 . ?
O16 K3 O6 52.28(14) . . ?
O30 K3 O6 135.1(2) 6_566 . ?
K6 K3 O1 122.5(2) 4 . ?
O6W K3 O1 61.2(3) . . ?
O22 K3 O1 125.5(2) 4 . ?
O16 K3 O1 50.99(14) . . ?
O30 K3 O1 163.14(18) 6_566 . ?
O6 K3 O1 48.49(13) . . ?
K6 K3 V6 112.66(17) 4 . ?
O6W K3 V6 80.6(3) . . ?
O22 K3 V6 154.4(2) 4 . ?
O16 K3 V6 26.44(10) . . ?
O30 K3 V6 162.3(2) 6_566 . ?
O6 K3 V6 31.74(9) . . ?
O1 K3 V6 31.15(9) . . ?
K6 K3 V4 159.4(2) 4 . ?
O6W K3 V4 119.2(3) . . ?
O22 K3 V4 129.34(15) 4 . ?
O16 K3 V4 81.56(13) . . ?
O30 K3 V4 114.05(18) 6_566 . ?
O6 K3 V4 29.50(10) . . ?
O1 K3 V4 60.94(11) . . ?
V6 K3 V4 58.38(6) . . ?
K6 K3 V2 139.2(3) 4 . ?
O6W K3 V2 65.7(3) . . ?
O22 K3 V2 104.64(15) 4 . ?
O16 K3 V2 80.04(12) . . ?
O30 K3 V2 134.02(14) 6_566 . ?
O6 K3 V2 59.99(10) . . ?
O1 K3 V2 29.22(9) . . ?
V6 K3 V2 57.38(6) . . ?
V4 K3 V2 54.92(5) . . ?
K6 K3 K2 57.86(14) 4 . ?
O6W K3 K2 60.9(3) . . ?
O22 K3 K2 116.20(17) 4 . ?
O16 K3 K2 30.73(12) . . ?
O30 K3 K2 125.03(15) 6_566 . ?
O6 K3 K2 83.00(11) . . ?
O1 K3 K2 69.38(11) . . ?
V6 K3 K2 55.17(6) . . ?
V4 K3 K2 112.27(7) . . ?
V2 K3 K2 96.75(9) . . ?
O19 K4 O19 132.4(3) . 2 ?
O19 K4 O8W 113.78(13) . . ?
O19 K4 O8W 113.78(13) 2 . ?
O19 K4 O14 94.19(16) . . ?
O19 K4 O14 96.14(17) 2 . ?
O8W K4 O14 77.10(14) . . ?
O19 K4 O14 96.14(17) . 2 ?
O19 K4 O14 94.19(16) 2 2 ?
O8W K4 O14 77.10(14) . 2 ?
O14 K4 O14 154.2(3) . 2 ?
O19 K4 O20 47.16(15) . . ?
O19 K4 O20 172.15(15) 2 . ?
O8W K4 O20 67.34(11) . . ?
O14 K4 O20 76.40(15) . . ?
O14 K4 O20 93.62(15) 2 . ?
O19 K4 O20 172.15(15) . 2 ?
O19 K4 O20 47.16(15) 2 2 ?
O8W K4 O20 67.34(11) . 2 ?
O14 K4 O20 93.62(15) . 2 ?
O14 K4 O20 76.40(15) 2 2 ?
O20 K4 O20 134.7(2) . 2 ?
O19 K4 B2 149.9(2) . 2 ?
O19 K4 B2 26.16(17) 2 2 ?
O8W K4 B2 92.27(15) . 2 ?
O14 K4 B2 106.57(18) . 2 ?
O14 K4 B2 74.49(18) 2 2 ?
O20 K4 B2 158.5(2) . 2 ?
O20 K4 B2 25.83(17) 2 2 ?
O19 K4 V3 72.67(12) . . ?
O19 K4 V3 117.65(12) 2 . ?
O8W K4 V3 78.10(6) . . ?
O14 K4 V3 23.54(11) . . ?
O14 K4 V3 145.56(14) 2 . ?
O20 K4 V3 54.58(10) . . ?
O20 K4 V3 114.88(11) 2 . ?
B2 K4 V3 130.10(14) 2 . ?
O19 K4 V3 117.65(12) . 2 ?
O19 K4 V3 72.67(12) 2 2 ?
O8W K4 V3 78.10(6) . 2 ?
O14 K4 V3 145.56(14) . 2 ?
O14 K4 V3 23.54(11) 2 2 ?
O20 K4 V3 114.88(11) . 2 ?
O20 K4 V3 54.58(10) 2 2 ?
B2 K4 V3 51.12(14) 2 2 ?
V3 K4 V3 156.20(12) . 2 ?
O19 K4 K6 100.84(14) . 2 ?
O19 K4 K6 119.68(13) 2 2 ?
O8W K4 K6 32.10(7) . 2 ?
O14 K4 K6 107.41(16) . 2 ?
O14 K4 K6 47.36(14) 2 2 ?
O20 K4 K6 65.73(12) . 2 ?
O20 K4 K6 76.02(12) 2 2 ?
B2 K4 K6 93.53(16) 2 2 ?
V3 K4 K6 101.66(9) . 2 ?
V3 K4 K6 56.54(7) 2 2 ?
O19 K4 K6 119.68(13) . . ?
O19 K4 K6 100.84(14) 2 . ?
O8W K4 K6 32.10(7) . . ?
O14 K4 K6 47.36(14) . . ?
O14 K4 K6 107.41(16) 2 . ?
O20 K4 K6 76.02(12) . . ?
O20 K4 K6 65.73(12) 2 . ?
B2 K4 K6 90.32(16) 2 . ?
V3 K4 K6 56.54(7) . . ?
V3 K4 K6 101.66(9) 2 . ?
K6 K4 K6 64.21(13) 2 . ?
O24 K5 O17 116.2(2) . 4_545 ?
O24 K5 O17 111.70(18) . 8_556 ?
O17 K5 O17 65.94(19) 4_545 8_556 ?
O24 K5 O3W 81.1(3) . . ?
O17 K5 O3W 145.4(3) 4_545 . ?
O17 K5 O3W 80.1(3) 8_556 . ?
O24 K5 O11 141.10(19) . 4_545 ?
O17 K5 O11 96.14(17) 4_545 4_545 ?
O17 K5 O11 100.56(17) 8_556 4_545 ?
O3W K5 O11 83.7(2) . 4_545 ?
O24 K5 O12 77.55(19) . 4_545 ?
O17 K5 O12 75.94(16) 4_545 4_545 ?
O17 K5 O12 141.00(18) 8_556 4_545 ?
O3W K5 O12 138.6(3) . 4_545 ?
O11 K5 O12 91.06(17) 4_545 4_545 ?
O24 K5 O26 65.72(16) . 2_655 ?
O17 K5 O26 78.84(15) 4_545 2_655 ?
O17 K5 O26 47.06(15) 8_556 2_655 ?
O3W K5 O26 82.6(2) . 2_655 ?
O11 K5 O26 146.63(17) 4_545 2_655 ?
O12 K5 O26 118.87(16) 4_545 2_655 ?
O24 K5 O2 132.73(19) . 4_545 ?
O17 K5 O2 47.20(15) 4_545 4_545 ?
O17 K5 O2 99.64(15) 8_556 4_545 ?
O3W K5 O2 140.4(3) . 4_545 ?
O11 K5 O2 57.23(15) 4_545 4_545 ?
O12 K5 O2 56.34(15) 4_545 4_545 ?
O26 K5 O2 126.03(15) 2_655 4_545 ?
O24 K5 B1 93.7(2) . 4_545 ?
O17 K5 B1 22.8(2) 4_545 4_545 ?
O17 K5 B1 76.5(2) 8_556 4_545 ?
O3W K5 B1 152.1(3) . 4_545 ?
O11 K5 B1 115.1(2) 4_545 4_545 ?
O12 K5 B1 65.0(2) 4_545 4_545 ?
O26 K5 B1 70.47(18) 2_655 4_545 ?
O2 K5 B1 59.56(19) 4_545 4_545 ?
O24 K5 O6W 74.5(2) . 4_545 ?
O17 K5 O6W 129.0(3) 4_545 4_545 ?
O17 K5 O6W 160.8(3) 8_556 4_545 ?
O3W K5 O6W 83.2(3) . 4_545 ?
O11 K5 O6W 68.2(2) 4_545 4_545 ?
O12 K5 O6W 57.1(3) 4_545 4_545 ?
O26 K5 O6W 139.3(2) 2_655 4_545 ?
O2 K5 O6W 87.4(3) 4_545 4_545 ?
B1 K5 O6W 122.1(3) 4_545 4_545 ?
O24 K5 B1 126.9(2) . 8_556 ?
O17 K5 B1 76.5(2) 4_545 8_556 ?
O17 K5 B1 22.8(2) 8_556 8_556 ?
O3W K5 B1 69.5(3) . 8_556 ?
O11 K5 B1 79.4(2) 4_545 8_556 ?
O12 K5 B1 149.6(2) 4_545 8_556 ?
O26 K5 B1 67.33(19) 2_655 8_556 ?
O2 K5 B1 95.03(19) 4_545 8_556 ?
B1 K5 B1 92.9(2) 4_545 8_556 ?
O6W K5 B1 139.6(3) 4_545 8_556 ?
O24 K5 B7 87.3(2) . 2_655 ?
O17 K5 B7 78.27(18) 4_545 2_655 ?
O17 K5 B7 24.55(18) 8_556 2_655 ?
O3W K5 B7 72.8(3) . 2_655 ?
O11 K5 B7 121.76(19) 4_545 2_655 ?
O12 K5 B7 140.05(19) 4_545 2_655 ?
O26 K5 B7 24.88(17) 2_655 2_655 ?
O2 K5 B7 120.48(18) 4_545 2_655 ?
B1 K5 B7 79.7(2) 4_545 2_655 ?
O6W K5 B7 151.8(3) 4_545 2_655 ?
B1 K5 B7 42.6(2) 8_556 2_655 ?
K3 K6 O8W 132.7(8) 4_545 . ?
K3 K6 O2W 131.3(3) 4_545 4_545 ?
O8W K6 O2W 87.3(6) . 4_545 ?
K3 K6 O6W 62.2(3) 4_545 4_545 ?
O8W K6 O6W 164.2(7) . 4_545 ?
O2W K6 O6W 77.1(3) 4_545 4_545 ?
K3 K6 O22 71.11(17) 4_545 . ?
O8W K6 O22 114.70(18) . . ?
O2W K6 O22 122.5(3) 4_545 . ?
O6W K6 O22 72.8(3) 4_545 . ?
K3 K6 O30 72.00(18) 4_545 7 ?
O8W K6 O30 81.8(4) . 7 ?
O2W K6 O30 152.9(3) 4_545 7 ?
O6W K6 O30 111.1(3) 4_545 7 ?
O22 K6 O30 44.26(14) . 7 ?
K3 K6 O14 140.5(2) 4_545 . ?
O8W K6 O14 80.0(8) . . ?
O2W K6 O14 56.9(3) 4_545 . ?
O6W K6 O14 89.2(3) 4_545 . ?
O22 K6 O14 74.75(18) . . ?
O30 K6 O14 96.69(18) 7 . ?
K3 K6 O13 110.16(19) 4_545 . ?
O8W K6 O13 71.0(3) . . ?
O2W K6 O13 108.9(3) 4_545 . ?
O6W K6 O13 111.5(3) 4_545 . ?
O22 K6 O13 45.69(14) . . ?
O30 K6 O13 44.11(14) 7 . ?
O14 K6 O13 53.03(16) . . ?
K3 K6 B8 83.8(2) 4_545 7 ?
O8W K6 B8 89.77(18) . 7 ?
O2W K6 B8 129.9(3) 4_545 7 ?
O6W K6 B8 98.3(3) 4_545 7 ?
O22 K6 B8 25.44(17) . 7 ?
O30 K6 B8 26.32(17) 7 7 ?
O14 K6 B8 73.4(2) . 7 ?
O13 K6 B8 26.42(17) . 7 ?
K3 K6 O21 108.8(2) 4_545 2 ?
O8W K6 O21 60.07(18) . 2 ?
O2W K6 O21 62.9(2) 4_545 2 ?
O6W K6 O21 113.3(3) 4_545 2 ?
O22 K6 O21 173.2(2) . 2 ?
O30 K6 O21 129.03(19) 7 2 ?
O14 K6 O21 107.40(19) . 2 ?
O13 K6 O21 130.33(18) . 2 ?
B8 K6 O21 148.4(2) 7 2 ?
K3 K6 V3 124.75(18) 4_545 . ?
O8W K6 V3 81.7(6) . . ?
O2W K6 V3 80.5(2) 4_545 . ?
O6W K6 V3 93.1(3) 4_545 . ?
O22 K6 V3 54.06(12) . . ?
O30 K6 V3 73.45(13) 7 . ?
O14 K6 V3 23.74(11) . . ?
O13 K6 V3 31.18(10) . . ?
B8 K6 V3 49.64(16) 7 . ?
O21 K6 V3 126.40(17) 2 . ?
K3 K6 K2 96.24(16) 4_545 4_545 ?
O8W K6 K2 98.68(18) . 4_545 ?
O2W K6 K2 43.2(2) 4_545 4_545 ?
O6W K6 K2 71.7(2) 4_545 4_545 ?
O22 K6 K2 144.16(16) . 4_545 ?
O30 K6 K2 163.18(19) 7 4_545 ?
O14 K6 K2 99.96(16) . 4_545 ?
O13 K6 K2 151.75(18) . 4_545 ?
B8 K6 K2 168.3(2) 7 4_545 ?
O21 K6 K2 42.40(11) 2 4_545 ?
V3 K6 K2 123.33(13) . 4_545 ?
O12 Cs1A O18 107.98(18) . 2 ?
O12 Cs1A O11 156.69(16) . 6_566 ?
O18 Cs1A O11 66.95(17) 2 6_566 ?
O12 Cs1A O7W 115.6(3) . 6_566 ?
O18 Cs1A O7W 136.3(3) 2 6_566 ?
O11 Cs1A O7W 71.4(3) 6_566 6_566 ?
O12 Cs1A O22 90.11(15) . 4 ?
O18 Cs1A O22 108.57(15) 2 4 ?
O11 Cs1A O22 71.29(14) 6_566 4 ?
O7W Cs1A O22 68.5(2) 6_566 4 ?
O12 Cs1A O10 104.56(14) . 6_566 ?
O18 Cs1A O10 66.60(15) 2 6_566 ?
O11 Cs1A O10 52.18(13) 6_566 6_566 ?
O7W Cs1A O10 97.6(2) 6_566 6_566 ?
O22 Cs1A O10 42.02(12) 4 6_566 ?
O12 Cs1A O14 82.29(15) . . ?
O18 Cs1A O14 100.35(16) 2 . ?
O11 Cs1A O14 120.75(15) 6_566 . ?
O7W Cs1A O14 89.6(2) 6_566 . ?
O22 Cs1A O14 151.03(13) 4 . ?
O10 Cs1A O14 166.49(14) 6_566 . ?
O12 Cs1A O23 64.38(14) . 4 ?
O18 Cs1A O23 87.14(15) 2 4 ?
O11 Cs1A O23 92.37(13) 6_566 4 ?
O7W Cs1A O23 107.5(2) 6_566 4 ?
O22 Cs1A O23 40.15(12) 4 4 ?
O10 Cs1A O23 40.92(12) 6_566 4 ?
O14 Cs1A O23 146.46(13) . 4 ?
O12 Cs1A O3 51.01(13) . . ?
O18 Cs1A O3 139.11(16) 2 . ?
O11 Cs1A O3 146.77(14) 6_566 . ?
O7W Cs1A O3 77.0(3) 6_566 . ?
O22 Cs1A O3 106.21(12) 4 . ?
O10 Cs1A O3 144.61(12) 6_566 . ?
O14 Cs1A O3 48.27(12) . . ?
O23 Cs1A O3 106.67(12) 4 . ?
O12 Cs1A B4 87.06(19) . 4 ?
O18 Cs1A B4 87.90(19) 2 4 ?
O11 Cs1A B4 70.29(18) 6_566 4 ?
O7W Cs1A B4 90.2(2) 6_566 4 ?
O22 Cs1A B4 22.96(16) 4 4 ?
O10 Cs1A B4 24.39(17) 6_566 4 ?
O14 Cs1A B4 168.13(18) . 4 ?
O23 Cs1A B4 24.34(16) 4 4 ?
O3 Cs1A B4 120.28(17) . 4 ?
O12 Cs1A B5 63.26(17) . 4 ?
O18 Cs1A B5 69.47(18) 2 4 ?
O11 Cs1A B5 94.48(16) 6_566 4 ?
O7W Cs1A B5 127.4(2) 6_566 4 ?
O22 Cs1A B5 59.07(15) 4 4 ?
O10 Cs1A B5 43.76(15) 6_566 4 ?
O14 Cs1A B5 136.88(16) . 4 ?
O23 Cs1A B5 20.51(15) 4 4 ?
O3 Cs1A B5 112.93(15) . 4 ?
B4 Cs1A B5 38.82(18) 4 4 ?
O12 Cs1A V1 134.04(12) . 6_566 ?
O18 Cs1A V1 70.01(13) 2 6_566 ?
O11 Cs1A V1 22.87(10) 6_566 6_566 ?
O7W Cs1A V1 76.9(3) 6_566 6_566 ?
O22 Cs1A V1 51.56(9) 4 6_566 ?
O10 Cs1A V1 30.59(8) 6_566 6_566 ?
O14 Cs1A V1 143.61(11) . 6_566 ?
O23 Cs1A V1 69.68(9) 4 6_566 ?
O3 Cs1A V1 150.85(9) . 6_566 ?
B4 Cs1A V1 47.47(15) 4 6_566 ?
B5 Cs1A V1 74.25(12) 4 6_566 ?
O7W Cs1B O22 88.3(4) 6_566 4 ?
O7W Cs1B O12 153.4(5) 6_566 . ?
O22 Cs1B O12 110.5(3) 4 . ?
O7W Cs1B O3 95.4(4) 6_566 . ?
O22 Cs1B O3 146.7(5) 4 . ?
O12 Cs1B O3 58.5(2) . . ?
O7W Cs1B O23 133.1(4) 6_566 4 ?
O22 Cs1B O23 45.15(19) 4 4 ?
O12 Cs1B O23 69.5(2) . 4 ?
O3 Cs1B O23 125.8(3) . 4 ?
O7W Cs1B B4 107.7(4) 6_566 4 ?
O22 Cs1B B4 23.9(2) 4 4 ?
O12 Cs1B B4 95.6(3) . 4 ?
O3 Cs1B B4 150.0(4) . 4 ?
O23 Cs1B B4 26.11(18) 4 4 ?
O7W Cs1B O30 48.9(3) 6_566 6_566 ?
O22 Cs1B O30 40.96(18) 4 6_566 ?
O12 Cs1B O30 140.8(4) . 6_566 ?
O3 Cs1B O30 125.8(4) . 6_566 ?
O23 Cs1B O30 85.9(2) 4 6_566 ?
B4 Cs1B O30 63.8(2) 4 6_566 ?
O7W Cs1B B8 68.9(3) 6_566 6_566 ?
O22 Cs1B B8 19.46(18) 4 6_566 ?
O12 Cs1B B8 129.4(3) . 6_566 ?
O3 Cs1B B8 146.2(5) . 6_566 ?
O23 Cs1B B8 64.2(2) 4 6_566 ?
B4 Cs1B B8 40.5(2) 4 6_566 ?
O30 Cs1B B8 23.64(16) 6_566 6_566 ?
O7W Cs1B O10 104.0(4) 6_566 6_566 ?
O22 Cs1B O10 41.40(19) 4 6_566 ?
O12 Cs1B O10 102.5(3) . 6_566 ?
O3 Cs1B O10 159.8(3) . 6_566 ?
O23 Cs1B O10 40.14(16) 4 6_566 ?
B4 Cs1B O10 24.02(19) 4 6_566 ?
O30 Cs1B O10 72.60(18) 6_566 6_566 ?
B8 Cs1B O10 50.05(18) 6_566 6_566 ?
O7W Cs1B O11 69.6(4) 6_566 6_566 ?
O22 Cs1B O11 70.5(2) 4 6_566 ?
O12 Cs1B O11 133.6(4) . 6_566 ?
O3 Cs1B O11 141.4(4) . 6_566 ?
O23 Cs1B O11 86.1(3) 4 6_566 ?
B4 Cs1B O11 66.8(2) 4 6_566 ?
O30 Cs1B O11 71.19(19) 6_566 6_566 ?
B8 Cs1B O11 62.7(2) 6_566 6_566 ?
O10 Cs1B O11 46.08(17) 6_566 6_566 ?
O7W Cs1B O6W 127.5(6) 6_566 . ?
O22 Cs1B O6W 65.2(3) 4 . ?
O12 Cs1B O6W 52.6(3) . . ?
O3 Cs1B O6W 87.0(3) . . ?
O23 Cs1B O6W 47.1(3) 4 . ?
B4 Cs1B O6W 64.0(3) 4 . ?
O30 Cs1B O6W 88.2(3) 6_566 . ?
B8 Cs1B O6W 80.5(3) 6_566 . ?
O10 Cs1B O6W 85.5(3) 6_566 . ?
O11 Cs1B O6W 130.7(3) 6_566 . ?
O7W Cs1B V4 71.9(4) 6_566 . ?
O22 Cs1B V4 133.4(4) 4 . ?
O12 Cs1B V4 81.5(2) . . ?
O3 Cs1B V4 25.41(13) . . ?
O23 Cs1B V4 140.5(3) 4 . ?
B4 Cs1B V4 152.6(4) 4 . ?
O30 Cs1B V4 101.7(3) 6_566 . ?
B8 Cs1B V4 124.2(3) 6_566 . ?
O10 Cs1B V4 174.2(3) 6_566 . ?
O11 Cs1B V4 133.2(2) 6_566 . ?
O6W Cs1B V4 93.9(3) . . ?
O3W Cs2 O7W 93.3(4) . 6_566 ?
O3W Cs2 O6W 84.5(3) . 4_545 ?
O7W Cs2 O6W 176.7(4) 6_566 4_545 ?
O3W Cs2 O23 100.8(2) . . ?
O7W Cs2 O23 125.0(3) 6_566 . ?
O6W Cs2 O23 53.3(2) 4_545 . ?
O3W Cs2 O14 166.5(2) . . ?
O7W Cs2 O14 96.7(3) 6_566 . ?
O6W Cs2 O14 85.8(3) 4_545 . ?
O23 Cs2 O14 80.84(14) . . ?
O3W Cs2 O5W 64.4(5) . 4_545 ?
O7W Cs2 O5W 128.0(6) 6_566 4_545 ?
O6W Cs2 O5W 53.0(6) 4_545 4_545 ?
O23 Cs2 O5W 105.7(6) . 4_545 ?
O14 Cs2 O5W 102.2(4) . 4_545 ?
O3W Cs2 O5W 68.1(4) . 6_566 ?
O7W Cs2 O5W 56.4(5) 6_566 6_566 ?
O6W Cs2 O5W 124.6(5) 4_545 6_566 ?
O23 Cs2 O5W 168.7(4) . 6_566 ?
O14 Cs2 O5W 110.4(4) . 6_566 ?
O5W Cs2 O5W 71.7(7) 4_545 6_566 ?
O3W Cs2 O2W 116.8(3) . 4_545 ?
O7W Cs2 O2W 115.5(4) 6_566 4_545 ?
O6W Cs2 O2W 67.8(3) 4_545 4_545 ?
O23 Cs2 O2W 104.7(3) . 4_545 ?
O14 Cs2 O2W 50.4(2) . 4_545 ?
O5W Cs2 O2W 53.4(4) 4_545 4_545 ?
O5W Cs2 O2W 82.8(4) 6_566 4_545 ?
O3W Cs2 O24 64.3(2) . . ?
O7W Cs2 O24 110.1(3) 6_566 . ?
O6W Cs2 O24 66.8(3) 4_545 . ?
O23 Cs2 O24 39.60(13) . . ?
O14 Cs2 O24 119.91(15) . . ?
O5W Cs2 O24 101.4(4) 4_545 . ?
O5W Cs2 O24 129.4(4) 6_566 . ?
O2W Cs2 O24 134.2(2) 4_545 . ?
O3W Cs2 O5 137.7(2) . . ?
O7W Cs2 O5 99.3(3) 6_566 . ?
O6W Cs2 O5 80.8(3) 4_545 . ?
O23 Cs2 O5 40.20(12) . . ?
O14 Cs2 O5 49.17(13) . . ?
O5W Cs2 O5 129.4(6) 4_545 . ?
O5W Cs2 O5 149.3(4) 6_566 . ?
O2W Cs2 O5 93.7(2) 4_545 . ?
O24 Cs2 O5 73.43(13) . . ?
O3W Cs2 K2 52.51(18) . 6_566 ?
O7W Cs2 K2 41.9(3) 6_566 6_566 ?
O6W Cs2 K2 136.4(3) 4_545 6_566 ?
O23 Cs2 K2 133.20(11) . 6_566 ?
O14 Cs2 K2 134.75(12) . 6_566 ?
O5W Cs2 K2 95.8(6) 4_545 6_566 ?
O5W Cs2 K2 38.6(4) 6_566 6_566 ?
O2W Cs2 K2 121.3(2) 4_545 6_566 ?
O24 Cs2 K2 96.12(11) . 6_566 ?
O5 Cs2 K2 134.60(10) . 6_566 ?
O3W Cs2 Cs2 60.2(2) . 7_556 ?
O7W Cs2 Cs2 91.8(3) 6_566 7_556 ?
O6W Cs2 Cs2 89.2(2) 4_545 7_556 ?
O23 Cs2 Cs2 140.89(11) . 7_556 ?
O14 Cs2 Cs2 110.27(12) . 7_556 ?
O5W Cs2 Cs2 36.2(6) 4_545 7_556 ?
O5W Cs2 Cs2 35.4(4) 6_566 7_556 ?
O2W Cs2 Cs2 63.7(2) 4_545 7_556 ?
O24 Cs2 Cs2 121.03(11) . 7_556 ?
O5 Cs2 Cs2 157.43(11) . 7_556 ?
K2 Cs2 Cs2 64.81(6) 6_566 7_556 ?
K2 O2W K6 91.9(4) . 4 ?
K2 O2W Cs2 115.8(3) . 4 ?
K6 O2W Cs2 86.5(3) 4 4 ?
K5 O3W Cs2 95.7(4) . . ?
K2 O5W Cs2 122.9(9) . 4 ?
K2 O5W Cs2 92.0(8) . 6_565 ?
Cs2 O5W Cs2 108.3(7) 4 6_565 ?
K3 O6W K6 44.1(3) . 4 ?
K3 O6W Cs2 136.6(5) . 4 ?
K6 O6W Cs2 96.0(4) 4 4 ?
K3 O6W K5 133.5(4) . 4 ?
K6 O6W K5 174.4(4) 4 4 ?
Cs2 O6W K5 84.4(4) 4 4 ?
K3 O6W Cs1B 45.8(3) . . ?
K6 O6W Cs1B 77.7(4) 4 . ?
Cs2 O6W Cs1B 124.2(4) 4 . ?
K5 O6W Cs1B 97.4(3) 4 . ?
Cs1B O7W Cs2 99.9(5) 6_565 6_565 ?
Cs1B O7W K2 150.7(6) 6_565 . ?
Cs2 O7W K2 96.1(4) 6_565 . ?
Cs1B O7W Cs1A 22.4(3) 6_565 6_565 ?
Cs2 O7W Cs1A 86.7(3) 6_565 6_565 ?
K2 O7W Cs1A 137.3(6) . 6_565 ?
K6 O8W K6 141.5(16) . 2 ?
K6 O8W K4 109.2(8) . . ?
K6 O8W K4 109.2(8) 2 . ?


_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        24.99
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         3.522
_refine_diff_density_min         -1.106

_refine_diff_density_rms         0.246


#=============================================================================


_database_code_depnum_ccdc_archive 'CCDC 963465'
