 
data_POT-CD
 
_audit_creation_method            'SHELXL-2014/7'
_shelx_SHELXL_version_number      '2014/7'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          
 'K2.5 Na2.5 (P W12 O40) (C36 H60 O30) (C2 H3 O2) (H O), 19(H2 O)'
_chemical_formula_sum
 'C38 H102 K2.50 Na2.50 O92 P W12' 
_chemical_formula_weight          4423.58

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'C'  'C'   0.0181   0.0091
 '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'
 'K'  'K'   0.3868   1.0657
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Na'  'Na'   0.1353   0.1239
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O'  'O'   0.0492   0.0322
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'P'  'P'   0.2955   0.4335
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'W'  'W'  -5.4734   5.5774
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_space_group_crystal_system       monoclinic
_space_group_IT_number            4
_space_group_name_H-M_alt         'P 21'
_space_group_name_Hall            'P 2yb'
 
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
 
loop_
 _space_group_symop_operation_xyz
 'x, y, z'
 '-x, y+1/2, -z'
 
_cell_length_a                    16.7418(8)
_cell_length_b                    15.6598(8)
_cell_length_c                    18.4127(9)
_cell_angle_alpha                 90
_cell_angle_beta                  90.376(2)
_cell_angle_gamma                 90
_cell_volume                      4827.2(4)
_cell_formula_units_Z             2
_cell_measurement_temperature     100.0(1)
_cell_measurement_reflns_used     9856
_cell_measurement_theta_min       2.40
_cell_measurement_theta_max       66.40
 
_exptl_crystal_description        'prism'
_exptl_crystal_colour             'colorless'
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     3.043          
_exptl_crystal_F_000              4088
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.180
_exptl_crystal_size_mid           0.160
_exptl_crystal_size_min           0.120
_exptl_absorpt_coefficient_mu     28.061
_shelx_estimated_absorpt_T_min    0.081
_shelx_estimated_absorpt_T_max    0.134
_exptl_absorpt_correction_type    
'multi-scan'
_exptl_absorpt_correction_T_min   0.0467
_exptl_absorpt_correction_T_max   0.1489
_exptl_absorpt_process_details    
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1154 before and 0.0814 after correction.
The Ratio of minimum to maximum transmission is 0.3136.
The λ/2 correction factor is 0.00150.
;
_diffrn_ambient_temperature       100.0(1)
_diffrn_radiation_wavelength      1.54178
_diffrn_radiation_type            CuK\a
_diffrn_source                    'Incoatec I\ms'
_diffrn_measurement_device_type   'Bruker X8 PROSPECTOR APEX2 CCD'
_diffrn_measurement_method        'φ and ω scans'
_diffrn_radiation_monochromator   'mirrors'
_diffrn_detector_area_resol_mean  8.3
_diffrn_reflns_number             67495
_diffrn_reflns_av_unetI/netI      0.0442
_diffrn_reflns_av_R_equivalents   0.0534
_diffrn_reflns_limit_h_min        -19
_diffrn_reflns_limit_h_max        19
_diffrn_reflns_limit_k_min        -18
_diffrn_reflns_limit_k_max        16
_diffrn_reflns_limit_l_min        -21
_diffrn_reflns_limit_l_max        21
_diffrn_reflns_theta_min          2.400
_diffrn_reflns_theta_max          66.680
_diffrn_reflns_theta_full         62.381
_diffrn_measured_fraction_theta_max   0.980
_diffrn_measured_fraction_theta_full  0.992
_diffrn_reflns_Laue_measured_fraction_max    0.980
_diffrn_reflns_Laue_measured_fraction_full   0.992
_diffrn_reflns_point_group_measured_fraction_max   0.976
_diffrn_reflns_point_group_measured_fraction_full  0.989
_reflns_number_total              16220
_reflns_number_gt                 14853
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.916
_reflns_Friedel_fraction_max      0.973
_reflns_Friedel_fraction_full     0.985
 
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
 
_computing_data_collection        
'Bruker APEX2 v2009.3-0 (Bruker AXS Inc., 2009)'
_computing_cell_refinement        'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction         'SAINT v8.34A (Bruker, 2013)'
_computing_structure_solution     'ShelXS (Sheldrick, 2008)'
_computing_structure_refinement   'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics     'DIAMOND (Crystal Impact GbR, 2009'
_computing_publication_material   
'PublCIF. Westrip, S. P. (2010). J. Appl. Cryst. 43, 920-925.'

_refine_special_details
;
 Refined as a 2-component twin with the twin law [-1 0 0 0 -1 0 0 0 1] and
 0.43% contribution of the second component. Lack of twin refinement
 results in positive electron density at W atoms.
 Large set of restraints and constraints was applied to make both geometry
 and thermal parameters of organic molecules appropriate.
 Thus, C-C and C-O distances in the cyclodextrin were restrained by
 DFIX 1.52 0.01 and DFIX 1.43 0.01, respectively.
 In the case of acetate anion, the corresponding restraints were
 DFIX 1.5 0.01 and DFIX 1.23 0.01.
 Thermal parameters of the cyclodextrin molecule atoms were refined with
 SIMU 0.03 and SIMU 0.01 was applied in the case of acetate anion.
 ISOR restraints were applied to the O4T, Na3B and oxygen atoms of some
 water molecules. 
 Hydrogen atoms are placed at calculated positions and refined using
 the riding model with Uiso(H) = 1.2Ueq(C).
 It was not possible to localize all H-atoms of OH-groups and water molecules,
 as well as some whole H2O molecules but the reported formula includes them. 
;
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1441P)²+36.7151P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .
_refine_ls_abs_structure_details
;
 Flack x determined using 6054 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack    0.068(9)
_chemical_absolute_configuration  syn
_refine_ls_number_reflns          16220
_refine_ls_number_parameters      1308
_refine_ls_number_restraints      617
_refine_ls_R_factor_all           0.0666
_refine_ls_R_factor_gt            0.0633
_refine_ls_wR_factor_ref          0.2052
_refine_ls_wR_factor_gt           0.2012
_refine_ls_goodness_of_fit_ref    1.068
_refine_ls_restrained_S_all       1.054
_refine_ls_shift/su_max           0.001
_refine_ls_shift/su_mean          0.000
 
loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_U_iso_or_equiv
 _atom_site_adp_type
 _atom_site_occupancy
 _atom_site_site_symmetry_order  
 _atom_site_calc_flag
 _atom_site_refinement_flags_posn
 _atom_site_refinement_flags_adp
 _atom_site_refinement_flags_occupancy
 _atom_site_disorder_assembly
 _atom_site_disorder_group
K1 K 0.3229(5) 0.2414(6) 0.9508(5) 0.070(2) Uani 1 1 d . . . . .
K2 K 0.0741(4) 0.2418(5) 0.9430(4) 0.0553(15) Uani 1 1 d . . . . .
K3 K 0.0732(8) 0.4520(14) 0.5304(6) 0.072(5) Uani 0.5 1 d . . P A 1
Na1 Na 0.3567(9) 0.4689(9) 1.0462(8) 0.050(3) Uani 0.75 1 d . . P . .
Na2 Na 0.527(2) 0.102(3) 0.4816(15) 0.164(18) Uani 0.75 1 d . . P . .
Na3A Na 0.2841(19) 0.377(2) 0.5508(13) 0.075(9) Uani 0.5 1 d . . P A 1
Na3B Na 0.302(3) 0.407(4) 0.432(2) 0.119(12) Uani 0.5 1 d . U P A 2
O1W O 0.2571(18) 0.370(2) 1.059(2) 0.095(13) Uani 0.75 1 d D U P B 1
O2W O 0.0966(18) 0.402(5) 1.055(2) 0.144(16) Uani 1 1 d D . . . .
O3W O 0.4396(16) 0.3778(18) 1.1017(13) 0.054(8) Uani 0.75 1 d . . P B .
O4W O 0.297(3) 0.533(3) 0.939(2) 0.096(14) Uani 0.75 1 d . U P B .
O5W O 0.155(3) 0.636(4) 0.489(3) 0.072(12) Uani 0.5 1 d . U P A 1
O6W O 0.184(3) 0.402(5) 0.434(2) 0.066(10) Uani 0.5 1 d . U P A 1
O7W O 0.322(4) 0.513(5) 0.510(4) 0.103(19) Uani 0.5 1 d . U P . .
O8W O 0.536(5) 0.221(4) 0.564(3) 0.15(2) Uani 0.75 1 d . U P . .
O9W O 0.588(4) 0.422(5) 0.564(3) 0.11(2) Uani 0.5 1 d . U P . .
O10W O 0.701(2) 0.306(3) 0.653(2) 0.121(13) Uani 1 1 d . . . . .
O11W O 0.8288(17) 0.372(3) 0.5587(15) 0.117(18) Uani 1 1 d . . . . .
O12W O 0.823(3) 0.565(4) 0.564(3) 0.145(15) Uani 1 1 d . U . . .
O13W O 0.861(2) 0.032(2) 0.0826(16) 0.090(9) Uani 1 1 d . . . . .
O14W O 0.201(3) 0.335(3) 0.874(3) 0.066(12) Uani 0.5 1 d . U P B 1
O15W O 0.214(3) 0.387(5) 0.803(3) 0.090(16) Uani 0.5 1 d . U P C 2
C1A C 0.9659(14) 0.2477(13) 0.7826(11) 0.051(6) Uani 1 1 d D U . . .
H1A H 1.0232 0.2638 0.7898 0.062 Uiso 1 1 calc R U . . .
C2A C 0.9614(11) 0.1812(16) 0.7224(11) 0.043(6) Uani 1 1 d D U . . .
H2A H 0.9929 0.1290 0.7354 0.052 Uiso 1 1 calc R U . . .
C3A C 0.8733(12) 0.1595(16) 0.7102(11) 0.051(6) Uani 1 1 d D U . . .
H3A H 0.8439 0.2121 0.6949 0.061 Uiso 1 1 calc R U . . .
C4A C 0.8379(10) 0.1258(16) 0.7805(11) 0.039(5) Uani 1 1 d D U . . .
H4A H 0.8607 0.0684 0.7925 0.046 Uiso 1 1 calc R U . . .
C5A C 0.8547(11) 0.1887(18) 0.8417(12) 0.054(6) Uani 1 1 d D U . . .
H5A H 0.8231 0.2417 0.8316 0.065 Uiso 1 1 calc R U . . .
C6A C 0.8351(18) 0.1596(17) 0.9178(13) 0.060(8) Uani 1 1 d D U . . .
H6AA H 0.8544 0.2026 0.9532 0.072 Uiso 1 1 calc R U . . .
H6AB H 0.7764 0.1548 0.9229 0.072 Uiso 1 1 calc R U . . .
O1A O 0.9368(10) 0.2131(14) 0.8498(10) 0.050(4) Uani 1 1 d D U . . .
O2A O 0.9928(13) 0.2214(13) 0.6595(12) 0.057(5) Uani 1 1 d D U . . .
O3A O 0.8671(13) 0.0966(13) 0.6541(11) 0.051(5) Uani 1 1 d D U . . .
O4A O 0.7533(9) 0.1195(12) 0.7679(10) 0.049(4) Uani 1 1 d D U . . .
O5A O 0.8713(13) 0.0788(13) 0.9335(12) 0.055(5) Uani 1 1 d D U . . .
C1B C 0.9544(11) 0.5866(16) 0.7568(11) 0.052(7) Uani 1 1 d D U . . .
H1B H 0.9826 0.6429 0.7582 0.063 Uiso 1 1 calc R U . . .
C2B C 0.983(2) 0.5348(15) 0.6923(13) 0.060(7) Uani 1 1 d D U . . .
H2B H 1.0418 0.5287 0.6972 0.072 Uiso 1 1 calc R U . . .
C3B C 0.9475(19) 0.4452(15) 0.6920(12) 0.061(7) Uani 1 1 d D U . . .
H3B H 0.8885 0.4500 0.6842 0.074 Uiso 1 1 calc R U . . .
C4B C 0.9622(13) 0.4049(14) 0.7661(12) 0.050(5) Uani 1 1 d D U . . .
H4B H 1.0208 0.3968 0.7747 0.060 Uiso 1 1 calc R U . . .
C5B C 0.9267(17) 0.4612(14) 0.8256(12) 0.061(7) Uani 1 1 d D U . . .
H5B H 0.8679 0.4696 0.8186 0.073 Uiso 1 1 calc R U . . .
C6B C 0.9465(15) 0.428(2) 0.9011(13) 0.062(8) Uani 1 1 d D U . . .
H6BA H 0.9401 0.4751 0.9361 0.074 Uiso 1 1 calc R U . . .
H6BB H 0.9065 0.3835 0.9136 0.074 Uiso 1 1 calc R U . . .
O1B O 0.9693(12) 0.5404(12) 0.8225(10) 0.051(5) Uani 1 1 d D U . . .
O2B O 0.968(2) 0.584(2) 0.6285(14) 0.093(9) Uani 1 1 d D U . . .
O3B O 0.9800(18) 0.395(2) 0.6341(12) 0.094(8) Uani 1 1 d D U . . .
O4B O 0.9221(10) 0.3234(10) 0.7646(10) 0.046(4) Uani 1 1 d D U . . .
O5B O 1.0240(12) 0.392(2) 0.9119(12) 0.074(6) Uani 1 1 d D U . . .
C1C C 0.6789(11) 0.7561(13) 0.7819(9) 0.041(6) Uani 1 1 d D U . . .
H1C H 0.6396 0.8020 0.7938 0.049 Uiso 1 1 calc R U . . .
C2C C 0.7272(11) 0.7795(16) 0.7149(10) 0.045(6) Uani 1 1 d D U . . .
H2C H 0.7568 0.8338 0.7247 0.054 Uiso 1 1 calc R U . . .
C3C C 0.7872(12) 0.7094(17) 0.6988(11) 0.049(6) Uani 1 1 d D U . . .
H3C H 0.7560 0.6585 0.6820 0.059 Uiso 1 1 calc R U . . .
C4C C 0.8373(14) 0.6808(14) 0.7642(11) 0.047(6) Uani 1 1 d D U . . .
H4C H 0.8811 0.7230 0.7733 0.056 Uiso 1 1 calc R U . . .
C5C C 0.7866(12) 0.6718(14) 0.8321(10) 0.040(5) Uani 1 1 d D U . . .
H5C H 0.7566 0.6166 0.8296 0.048 Uiso 1 1 calc R U . . .
C6C C 0.8379(14) 0.6727(19) 0.9009(9) 0.045(6) Uani 1 1 d D U . . .
H6CA H 0.8764 0.6249 0.8980 0.054 Uiso 1 1 calc R U . . .
H6CB H 0.8692 0.7263 0.9013 0.054 Uiso 1 1 calc R U . . .
O1C O 0.7311(10) 0.7401(11) 0.8422(8) 0.041(4) Uani 1 1 d D U . . .
O2C O 0.6721(12) 0.7933(16) 0.6560(10) 0.056(5) Uani 1 1 d D U . . .
O3C O 0.8384(13) 0.7332(17) 0.6406(10) 0.058(6) Uani 1 1 d D U . . .
O4C O 0.8709(9) 0.5994(12) 0.7474(10) 0.047(4) Uani 1 1 d D U . . .
O5C O 0.7968(14) 0.6663(15) 0.9683(9) 0.057(5) Uani 1 1 d D U . . .
C1D C 0.4226(13) 0.5513(13) 0.7833(11) 0.047(6) Uani 1 1 d D U . . .
H1D H 0.3650 0.5379 0.7921 0.056 Uiso 1 1 calc R U . . .
C2D C 0.4302(12) 0.6163(17) 0.7218(10) 0.046(6) Uani 1 1 d D U . . .
H2D H 0.3995 0.6688 0.7348 0.055 Uiso 1 1 calc R U . . .
C3D C 0.5170(12) 0.6408(15) 0.7073(11) 0.047(6) Uani 1 1 d D U . . .
H3D H 0.5455 0.5879 0.6917 0.056 Uiso 1 1 calc R U . . .
C4D C 0.5554(10) 0.6700(15) 0.7785(10) 0.034(5) Uani 1 1 d D U . . .
H4D H 0.5328 0.7264 0.7936 0.041 Uiso 1 1 calc R U . . .
C5D C 0.5417(10) 0.6037(15) 0.8374(10) 0.043(5) Uani 1 1 d D U . . .
H5D H 0.5694 0.5498 0.8232 0.051 Uiso 1 1 calc R U . . .
C6D C 0.5734(16) 0.6319(16) 0.9107(11) 0.049(7) Uani 1 1 d D U . . .
H6DA H 0.5650 0.5851 0.9460 0.059 Uiso 1 1 calc R U . . .
H6DB H 0.6317 0.6413 0.9068 0.059 Uiso 1 1 calc R U . . .
O1D O 0.4586(9) 0.5853(13) 0.8477(9) 0.046(4) Uani 1 1 d D U . . .
O2D O 0.3965(12) 0.5799(15) 0.6569(9) 0.046(5) Uani 1 1 d D U . . .
O3D O 0.5266(10) 0.7029(13) 0.6508(9) 0.046(5) Uani 1 1 d D U . . .
O4D O 0.6391(8) 0.6778(11) 0.7653(9) 0.040(4) Uani 1 1 d D U . . .
O5D O 0.5374(13) 0.7077(15) 0.9384(13) 0.056(6) Uani 1 1 d D U . . .
C1E C 0.4377(11) 0.2132(17) 0.7718(11) 0.049(6) Uani 1 1 d D U . . .
H1E H 0.4122 0.1568 0.7821 0.058 Uiso 1 1 calc R U . . .
C2E C 0.3881(17) 0.2584(14) 0.7136(13) 0.059(7) Uani 1 1 d D U . . .
H2E H 0.3314 0.2642 0.7297 0.071 Uiso 1 1 calc R U . . .
C3E C 0.4261(15) 0.3463(13) 0.7038(11) 0.050(6) Uani 1 1 d D U . . .
H3E H 0.4816 0.3400 0.6849 0.060 Uiso 1 1 calc R U . . .
C4E C 0.4275(11) 0.3957(13) 0.7746(10) 0.044(5) Uani 1 1 d D U . . .
H4E H 0.3713 0.4053 0.7908 0.053 Uiso 1 1 calc R U . . .
C5E C 0.4715(14) 0.3447(12) 0.8323(11) 0.046(6) Uani 1 1 d D U . . .
H5E H 0.5278 0.3366 0.8160 0.055 Uiso 1 1 calc R U . . .
C6E C 0.4734(12) 0.385(2) 0.9071(11) 0.054(7) Uani 1 1 d D U . . .
H6EA H 0.5051 0.3489 0.9404 0.065 Uiso 1 1 calc R U . . .
H6EB H 0.5003 0.4416 0.9040 0.065 Uiso 1 1 calc R U . . .
O1E O 0.4347(10) 0.2635(11) 0.8363(10) 0.043(4) Uani 1 1 d D U . . .
O2E O 0.392(2) 0.2153(19) 0.6453(14) 0.094(11) Uani 1 1 d D U . . .
O3E O 0.3769(12) 0.3885(19) 0.6508(11) 0.064(5) Uani 1 1 d D U . . .
O4E O 0.4638(10) 0.4764(10) 0.7602(10) 0.046(4) Uani 1 1 d D U . . .
O5E O 0.3952(11) 0.397(2) 0.9366(10) 0.066(5) Uani 1 1 d D U . . .
C1F C 0.7115(14) 0.0422(14) 0.7820(12) 0.052(7) Uani 1 1 d D U . . .
H1F H 0.7503 -0.0049 0.7920 0.062 Uiso 1 1 calc R U . . .
C2F C 0.6606(14) 0.0205(19) 0.7157(12) 0.064(7) Uani 1 1 d D U . . .
H2F H 0.6286 -0.0322 0.7251 0.077 Uiso 1 1 calc R U . . .
C3F C 0.6054(14) 0.0960(19) 0.7019(12) 0.063(7) Uani 1 1 d D U . . .
H3F H 0.6392 0.1465 0.6892 0.076 Uiso 1 1 calc R U . . .
C4F C 0.5567(15) 0.1190(15) 0.7684(12) 0.052(7) Uani 1 1 d D U . . .
H4F H 0.5151 0.0742 0.7765 0.062 Uiso 1 1 calc R U . . .
C5F C 0.6086(15) 0.1271(16) 0.8358(12) 0.052(6) Uani 1 1 d D U . . .
H5F H 0.6431 0.1783 0.8276 0.063 Uiso 1 1 calc R U . . .
C6F C 0.568(3) 0.141(2) 0.9088(17) 0.080(10) Uani 1 1 d D U . . .
H6FA H 0.6081 0.1644 0.9439 0.096 Uiso 1 1 calc R U . . .
H6FB H 0.5254 0.1843 0.9031 0.096 Uiso 1 1 calc R U . . .
O1F O 0.6625(12) 0.0563(14) 0.8443(11) 0.060(5) Uani 1 1 d D U . . .
O2F O 0.7126(13) 0.0073(16) 0.6554(13) 0.065(6) Uani 1 1 d D U . . .
O3F O 0.5569(12) 0.0762(17) 0.6410(12) 0.061(6) Uani 1 1 d D U . . .
O4F O 0.5186(9) 0.1985(12) 0.7513(10) 0.048(4) Uani 1 1 d D U . . .
O5F O 0.536(2) 0.064(2) 0.9367(18) 0.106(12) Uani 1 1 d D U . . .
P1 P 0.8057(3) 0.3982(7) 0.2542(3) 0.0322(10) Uani 1 1 d . . . . .
O1P O 0.8009(12) 0.3181(13) 0.2048(10) 0.038(5) Uani 1 1 d . . . . .
O2P O 0.8046(10) 0.4793(14) 0.2075(10) 0.035(4) Uani 1 1 d . . . . .
O3P O 0.7333(7) 0.3982(17) 0.3057(7) 0.036(3) Uani 1 1 d . . . . .
O4P O 0.8846(8) 0.3996(17) 0.3002(8) 0.039(3) Uani 1 1 d . . . . .
W1 W 0.69503(8) 0.28234(9) 0.11876(8) 0.0409(4) Uani 1 1 d . . . . .
W2 W 0.90012(8) 0.28184(9) 0.11056(7) 0.0384(3) Uani 1 1 d . . . . .
W3 W 0.90267(8) 0.51784(9) 0.11385(7) 0.0368(3) Uani 1 1 d . . . . .
W4 W 0.69817(8) 0.51811(9) 0.12235(8) 0.0390(3) Uani 1 1 d . . . . .
W5 W 0.80512(8) 0.17068(10) 0.24769(8) 0.0423(4) Uani 1 1 d . . . . .
W6 W 1.02070(5) 0.39582(13) 0.25075(5) 0.0394(3) Uani 1 1 d . . . . .
W7 W 0.80730(8) 0.62629(11) 0.25165(7) 0.0420(4) Uani 1 1 d . . . . .
W8 W 0.59267(6) 0.39952(13) 0.26803(6) 0.0426(3) Uani 1 1 d . . . . .
W9 W 0.70311(10) 0.28887(13) 0.39462(9) 0.0540(4) Uani 1 1 d . . . . .
W10 W 0.92482(14) 0.28772(17) 0.38397(13) 0.0764(6) Uani 1 1 d . . . . .
W11 W 0.92209(10) 0.50025(12) 0.38810(8) 0.0503(4) Uani 1 1 d . . . . .
W12 W 0.70153(12) 0.50464(15) 0.39386(12) 0.0707(6) Uani 1 1 d . . . . .
O1M O 0.7956(12) 0.2704(15) 0.0694(11) 0.044(5) Uani 1 1 d . . . . .
O2M O 0.8937(9) 0.3958(18) 0.0868(8) 0.043(4) Uani 1 1 d . . . . .
O3M O 0.7983(12) 0.5340(13) 0.0705(10) 0.039(4) Uani 1 1 d . . . . .
O4M O 0.7016(9) 0.3995(19) 0.0960(8) 0.047(4) Uani 1 1 d . . . . .
O5M O 0.7209(13) 0.1808(14) 0.1725(12) 0.046(5) Uani 1 1 d . . . . .
O6M O 0.8790(13) 0.1782(14) 0.1657(12) 0.044(5) Uani 1 1 d . . . . .
O7M O 0.8893(12) 0.2022(16) 0.3109(13) 0.051(6) Uani 1 1 d . . . . .
O8M O 0.7302(12) 0.2112(14) 0.3123(11) 0.044(5) Uani 1 1 d . . . . .
O9M O 0.9745(12) 0.3136(14) 0.1843(11) 0.041(5) Uani 1 1 d . . . . .
O10M O 0.9785(11) 0.4792(13) 0.1818(11) 0.038(4) Uani 1 1 d . . . . .
O11M O 1.0212(13) 0.4793(15) 0.3228(11) 0.046(5) Uani 1 1 d . . . . .
O12M O 1.0200(11) 0.3111(15) 0.3217(11) 0.043(5) Uani 1 1 d . U . . .
O13M O 0.8830(11) 0.6153(16) 0.1687(12) 0.046(5) Uani 1 1 d . . . . .
O14M O 0.7264(12) 0.6190(15) 0.1741(13) 0.047(5) Uani 1 1 d . . . . .
O15M O 0.7295(13) 0.5915(18) 0.3205(12) 0.052(6) Uani 1 1 d . . . . .
O16M O 0.8850(12) 0.5801(14) 0.3106(11) 0.041(5) Uani 1 1 d . . . . .
O17M O 0.6312(11) 0.4878(15) 0.1987(11) 0.042(5) Uani 1 1 d . . . . .
O18M O 0.6299(12) 0.3217(13) 0.1951(10) 0.037(4) Uani 1 1 d . . . . .
O19M O 0.5993(10) 0.3178(15) 0.3409(11) 0.041(5) Uani 1 1 d . . . . .
O20M O 0.6001(16) 0.4888(17) 0.3387(11) 0.055(6) Uani 1 1 d . . . . .
O21M O 0.8096(15) 0.293(2) 0.4193(13) 0.064(7) Uani 1 1 d . . . . .
O22M O 0.9471(10) 0.3907(19) 0.4363(11) 0.053(4) Uani 1 1 d . . . . .
O23M O 0.8176(15) 0.5028(16) 0.4205(12) 0.055(6) Uani 1 1 d . U . . .
O24M O 0.6850(13) 0.392(2) 0.4441(12) 0.067(6) Uani 1 1 d . . . . .
O1T O 0.6259(16) 0.2450(16) 0.0564(13) 0.056(6) Uani 1 1 d . . . . .
O2T O 0.9555(14) 0.2426(17) 0.0396(13) 0.055(6) Uani 1 1 d . . . . .
O3T O 0.9634(11) 0.5607(14) 0.0474(10) 0.037(4) Uani 1 1 d . . . . .
O4T O 0.6329(10) 0.5648(14) 0.0617(11) 0.039(4) Uani 1 1 d . U . . .
O5T O 0.8038(11) 0.0625(15) 0.2599(13) 0.046(5) Uani 1 1 d . . . . .
O6T O 1.1180(8) 0.3965(18) 0.2238(9) 0.043(3) Uani 1 1 d . . . . .
O7T O 0.8183(15) 0.7342(18) 0.2653(14) 0.057(6) Uani 1 1 d . . . . .
O8T O 0.4918(9) 0.401(2) 0.2484(9) 0.050(4) Uani 1 1 d . . . . .
O9T O 0.6646(19) 0.208(2) 0.4533(17) 0.078(9) Uani 1 1 d . . . . .
O10T O 0.964(2) 0.224(2) 0.439(2) 0.086(9) Uani 1 1 d . U . . .
O11T O 0.9682(18) 0.5748(19) 0.4460(15) 0.068(7) Uani 1 1 d . . . . .
O12T O 0.6683(19) 0.566(2) 0.4492(16) 0.077(9) Uani 1 1 d . . . . .
O1AC O 0.705(2) 0.469(3) 0.794(2) 0.107(10) Uani 1 1 d D U . . .
O2AC O 0.690(2) 0.331(3) 0.800(2) 0.119(11) Uani 1 1 d D U . . .
C1AC C 0.701(2) 0.402(3) 0.8281(17) 0.104(9) Uani 1 1 d D U . . .
C2AC C 0.707(3) 0.413(5) 0.9091(18) 0.109(13) Uani 1 1 d D U . . .
H H 0.7564 0.3860 0.9268 0.163 Uiso 1 1 calc R U . . .
HA H 0.6611 0.3866 0.9325 0.163 Uiso 1 1 calc R U . . .
HB H 0.7085 0.4742 0.9206 0.163 Uiso 1 1 calc R U . . .
 
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
 
loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_distance
 _geom_bond_site_symmetry_2
 _geom_bond_publ_flag
K1 O5E 2.74(4) . ?
K1 O5C 2.77(2) 2_647 ?
K1 O1E 2.850(19) . ?
K1 O4T 2.87(2) 2_646 ?
K1 O14W 2.88(5) . ?
K1 O1W 3.04(4) . ?
K1 O14M 3.10(2) 2_646 ?
K1 O5D 3.14(2) 2_647 ?
K1 W4 3.763(10) 2_646 ?
K1 K2 4.167(11) . ?
K2 O5B 2.56(3) 1_455 ?
K2 O2T 2.67(3) 1_456 ?
K2 O14W 2.88(5) . ?
K2 O1A 2.895(18) 1_455 ?
K2 O3T 2.91(2) 2_646 ?
K2 O13M 2.95(2) 2_646 ?
K2 O5C 2.95(2) 2_647 ?
K2 O2W 3.26(7) . ?
K2 W3 3.681(8) 2_646 ?
K3 O3B 2.63(3) 1_455 ?
K3 O6W 2.69(5) . ?
K3 O22M 2.88(3) 1_455 ?
K3 O11T 3.03(4) 1_455 ?
K3 O2B 3.27(4) 1_455 ?
K3 O5W 3.28(6) . ?
K3 W11 3.707(14) 1_455 ?
Na1 O3W 2.23(3) . ?
Na1 O1W 2.29(4) . ?
Na1 O5F 2.36(3) 2_657 ?
Na1 O5E 2.40(3) . ?
Na1 O4W 2.43(4) . ?
Na1 O1F 2.46(2) 2_657 ?
Na2 O8W 2.41(8) . ?
Na2 O2D 2.88(3) 2_646 ?
Na2 O9T 2.88(6) . ?
Na2 O7W 2.88(8) 2_646 ?
Na2 O3F 3.00(4) . ?
Na3A O7W 2.35(8) . ?
Na3A O3E 2.41(3) . ?
Na3A O6W 2.76(5) . ?
Na3B O7W 2.22(8) . ?
Na3B O2F 2.26(6) 2_656 ?
Na3B O2C 2.44(5) 2_646 ?
O7W Na2 2.88(8) 2_656 ?
C1A O4B 1.431(14) . ?
C1A O1A 1.438(14) . ?
C1A C2A 1.523(14) . ?
C1A K2 3.46(2) 1_655 ?
C2A O2A 1.422(14) . ?
C2A C3A 1.529(13) . ?
C3A O3A 1.430(14) . ?
C3A C4A 1.522(14) . ?
C4A O4A 1.437(13) . ?
C4A C5A 1.523(14) . ?
C5A O1A 1.433(13) . ?
C5A C6A 1.512(14) . ?
C6A O5A 1.432(14) . ?
O1A K2 2.895(18) 1_655 ?
O4A C1F 1.423(14) . ?
C1B O4C 1.421(13) . ?
C1B O1B 1.431(14) . ?
C1B C2B 1.516(14) . ?
C2B O2B 1.424(14) . ?
C2B C3B 1.520(14) . ?
C3B O3B 1.434(14) . ?
C3B C4B 1.523(14) . ?
C4B O4B 1.443(14) . ?
C4B C5B 1.529(14) . ?
C5B O1B 1.432(14) . ?
C5B C6B 1.523(14) . ?
C6B O5B 1.426(14) . ?
O2B K3 3.27(4) 1_655 ?
O3B K3 2.63(3) 1_655 ?
O5B K2 2.56(3) 1_655 ?
C1C O4D 1.427(14) . ?
C1C O1C 1.430(13) . ?
C1C C2C 1.524(13) . ?
C2C O2C 1.436(13) . ?
C2C C3C 1.519(14) . ?
C3C O3C 1.426(14) . ?
C3C C4C 1.530(14) . ?
C4C O4C 1.429(14) . ?
C4C C5C 1.523(14) . ?
C5C O1C 1.430(13) . ?
C5C C6C 1.526(14) . ?
C6C O5C 1.427(13) . ?
C6C K2 3.40(2) 2_657 ?
O2C Na3B 2.44(6) 2_656 ?
O5C K1 2.77(2) 2_657 ?
O5C K2 2.95(2) 2_657 ?
C1D O4E 1.427(13) . ?
C1D O1D 1.430(13) . ?
C1D C2D 1.528(14) . ?
C2D O2D 1.437(13) . ?
C2D C3D 1.529(14) . ?
C3D O3D 1.435(14) . ?
C3D C4D 1.526(14) . ?
C4D O4D 1.429(13) . ?
C4D C5D 1.520(14) . ?
C5D O1D 1.433(13) . ?
C5D C6D 1.513(14) . ?
C6D O5D 1.428(14) . ?
C6D K1 3.52(2) 2_657 ?
O2D Na2 2.88(3) 2_656 ?
O5D K1 3.14(2) 2_657 ?
C1E O1E 1.427(14) . ?
C1E O4F 1.427(13) . ?
C1E C2E 1.524(14) . ?
C2E O2E 1.429(14) . ?
C2E C3E 1.528(14) . ?
C3E O3E 1.435(14) . ?
C3E C4E 1.516(14) . ?
C4E O4E 1.429(13) . ?
C4E C5E 1.515(14) . ?
C5E O1E 1.416(13) . ?
C5E C6E 1.518(14) . ?
C6E O5E 1.432(14) . ?
C1F O1F 1.431(14) . ?
C1F C2F 1.522(14) . ?
C2F O2F 1.430(14) . ?
C2F C3F 1.521(14) . ?
C3F O3F 1.415(14) . ?
C3F C4F 1.519(14) . ?
C4F O4F 1.433(14) . ?
C4F C5F 1.514(14) . ?
C5F O1F 1.437(14) . ?
C5F C6F 1.524(14) . ?
C6F O5F 1.427(14) . ?
C6F Na1 3.09(4) 2_647 ?
O1F Na1 2.46(2) 2_647 ?
O2F Na3B 2.26(6) 2_646 ?
O5F Na1 2.36(3) 2_647 ?
P1 O2P 1.53(2) . ?
P1 O3P 1.546(13) . ?
P1 O1P 1.55(2) . ?
P1 O4P 1.565(15) . ?
O1P W1 2.434(17) . ?
O1P W5 2.44(2) . ?
O1P W2 2.48(2) . ?
O2P W7 2.44(2) . ?
O2P W4 2.443(18) . ?
O2P W3 2.463(15) . ?
O3P W12 2.39(2) . ?
O3P W9 2.42(2) . ?
O3P W8 2.450(13) . ?
O4P W11 2.34(2) . ?
O4P W10 2.43(2) . ?
O4P W6 2.459(13) . ?
W1 O1T 1.73(3) . ?
W1 O4M 1.89(3) . ?
W1 O18M 1.887(19) . ?
W1 O5M 1.92(2) . ?
W1 O1M 1.93(2) . ?
W2 O2T 1.72(2) . ?
W2 O2M 1.84(3) . ?
W2 O9M 1.90(2) . ?
W2 O1M 1.91(2) . ?
W2 O6M 1.95(2) . ?
W3 O3T 1.732(18) . ?
W3 O13M 1.86(2) . ?
W3 O10M 1.88(2) . ?
W3 O3M 1.932(19) . ?
W3 O2M 1.98(3) . ?
W3 K2 3.681(8) 2_656 ?
W4 O4T 1.721(17) . ?
W4 O17M 1.87(2) . ?
W4 O14M 1.90(2) . ?
W4 O4M 1.92(3) . ?
W4 O3M 1.95(2) . ?
W5 O5T 1.71(2) . ?
W5 O8M 1.847(19) . ?
W5 O7M 1.89(2) . ?
W5 O6M 1.96(2) . ?
W5 O5M 1.98(2) . ?
W6 O6T 1.706(14) . ?
W6 O12M 1.86(2) . ?
W6 O11M 1.86(2) . ?
W6 O9M 1.93(2) . ?
W6 O10M 1.95(2) . ?
W7 O7T 1.72(3) . ?
W7 O16M 1.84(2) . ?
W7 O15M 1.90(2) . ?
W7 O14M 1.97(2) . ?
W7 O13M 2.00(2) . ?
W8 O8T 1.724(15) . ?
W8 O19M 1.86(2) . ?
W8 O20M 1.91(2) . ?
W8 O18M 1.921(19) . ?
W8 O17M 1.99(2) . ?
W9 O9T 1.79(3) . ?
W9 O21M 1.84(3) . ?
W9 O24M 1.88(3) . ?
W9 O8M 1.999(19) . ?
W9 O19M 2.045(18) . ?
W10 O10T 1.56(4) . ?
W10 O22M 1.91(3) . ?
W10 O7M 1.99(3) . ?
W10 O12M 2.003(18) . ?
W10 O21M 2.04(3) . ?
W11 O11T 1.76(3) . ?
W11 O23M 1.85(2) . ?
W11 O22M 1.98(3) . ?
W11 O16M 1.99(2) . ?
W11 O11M 2.08(2) . ?
W11 K3 3.707(14) 1_655 ?
W12 O12T 1.51(4) . ?
W12 O15M 1.98(3) . ?
W12 O20M 1.99(2) . ?
W12 O23M 2.00(3) . ?
W12 O24M 2.01(3) . ?
O13M K2 2.95(2) 2_656 ?
O14M K1 3.10(2) 2_656 ?
O22M K3 2.88(3) 1_655 ?
O2T K2 2.67(3) 1_654 ?
O3T K2 2.91(2) 2_656 ?
O4T K1 2.87(2) 2_656 ?
O11T K3 3.03(4) 1_655 ?
O1AC C1AC 1.236(14) . ?
O2AC C1AC 1.236(14) . ?
C1AC C2AC 1.506(14) . ?
 
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
O5E K1 O5C 138.8(7) . 2_647 ?
O5E K1 O1E 61.8(6) . . ?
O5C K1 O1E 158.7(7) 2_647 . ?
O5E K1 O4T 137.4(7) . 2_646 ?
O5C K1 O4T 79.7(7) 2_647 2_646 ?
O1E K1 O4T 83.5(6) . 2_646 ?
O5E K1 O14W 79.1(12) . . ?
O5C K1 O14W 88.2(11) 2_647 . ?
O1E K1 O14W 92.3(10) . . ?
O4T K1 O14W 129.3(12) 2_646 . ?
O5E K1 O1W 68.5(8) . . ?
O5C K1 O1W 70.4(8) 2_647 . ?
O1E K1 O1W 130.1(9) . . ?
O4T K1 O1W 141.8(10) 2_646 . ?
O14W K1 O1W 74.1(12) . . ?
O5E K1 O14M 126.6(7) . 2_646 ?
O5C K1 O14M 86.9(6) 2_647 2_646 ?
O1E K1 O14M 72.5(6) . 2_646 ?
O4T K1 O14M 54.1(6) 2_646 2_646 ?
O14W K1 O14M 76.4(12) . 2_646 ?
O1W K1 O14M 143.0(7) . 2_646 ?
O5E K1 O5D 83.3(6) . 2_647 ?
O5C K1 O5D 96.8(7) 2_647 2_647 ?
O1E K1 O5D 90.6(6) . 2_647 ?
O4T K1 O5D 72.5(6) 2_646 2_647 ?
O14W K1 O5D 158.2(12) . 2_647 ?
O1W K1 O5D 87.6(8) . 2_647 ?
O14M K1 O5D 124.9(7) 2_646 2_647 ?
O5E K1 W4 146.6(5) . 2_646 ?
O5C K1 W4 74.4(5) 2_647 2_646 ?
O1E K1 W4 84.7(4) . 2_646 ?
O4T K1 W4 25.9(3) 2_646 2_646 ?
O14W K1 W4 103.4(11) . 2_646 ?
O1W K1 W4 144.7(7) . 2_646 ?
O14M K1 W4 30.3(4) 2_646 2_646 ?
O5D K1 W4 98.3(5) 2_647 2_646 ?
O5E K1 K2 116.0(6) . . ?
O5C K1 K2 44.9(5) 2_647 . ?
O1E K1 K2 129.5(5) . . ?
O4T K1 K2 104.9(4) 2_646 . ?
O14W K1 K2 43.8(10) . . ?
O1W K1 K2 69.8(6) . . ?
O14M K1 K2 73.4(4) 2_646 . ?
O5D K1 K2 139.7(5) 2_647 . ?
W4 K1 K2 84.1(2) 2_646 . ?
O5B K2 O2T 84.3(8) 1_455 1_456 ?
O5B K2 O14W 71.1(11) 1_455 . ?
O2T K2 O14W 147.6(12) 1_456 . ?
O5B K2 O1A 75.6(8) 1_455 1_455 ?
O2T K2 O1A 78.8(6) 1_456 1_455 ?
O14W K2 O1A 113.6(11) . 1_455 ?
O5B K2 O3T 146.9(8) 1_455 2_646 ?
O2T K2 O3T 78.6(7) 1_456 2_646 ?
O14W K2 O3T 132.9(11) . 2_646 ?
O1A K2 O3T 73.4(6) 1_455 2_646 ?
O5B K2 O13M 122.8(7) 1_455 2_646 ?
O2T K2 O13M 130.8(7) 1_456 2_646 ?
O14W K2 O13M 81.2(11) . 2_646 ?
O1A K2 O13M 71.2(6) 1_455 2_646 ?
O3T K2 O13M 56.0(6) 2_646 2_646 ?
O5B K2 O5C 136.9(8) 1_455 2_647 ?
O2T K2 O5C 100.3(7) 1_456 2_647 ?
O14W K2 O5C 84.8(11) . 2_647 ?
O1A K2 O5C 147.4(7) 1_455 2_647 ?
O3T K2 O5C 74.5(6) 2_646 2_647 ?
O13M K2 O5C 86.3(6) 2_646 2_647 ?
O5B K2 O2W 58.1(11) 1_455 . ?
O2T K2 O2W 70.1(10) 1_456 . ?
O14W K2 O2W 78.9(14) . . ?
O1A K2 O2W 125.5(7) 1_455 . ?
O3T K2 O2W 137.3(11) 2_646 . ?
O13M K2 O2W 158.2(8) 2_646 . ?
O5C K2 O2W 83.0(8) 2_647 . ?
O5B K2 W3 147.8(6) 1_455 2_646 ?
O2T K2 W3 105.9(6) 1_456 2_646 ?
O14W K2 W3 106.1(10) . 2_646 ?
O1A K2 W3 76.6(5) 1_455 2_646 ?
O3T K2 W3 27.4(4) 2_646 2_646 ?
O13M K2 W3 30.1(5) 2_646 2_646 ?
O5C K2 W3 72.4(5) 2_647 2_646 ?
O2W K2 W3 154.0(9) . 2_646 ?
O5B K2 K1 109.6(6) 1_455 . ?
O2T K2 K1 136.3(6) 1_456 . ?
O14W K2 K1 43.7(10) . . ?
O1A K2 K1 144.1(4) 1_455 . ?
O3T K2 K1 102.3(4) 2_646 . ?
O13M K2 K1 77.0(4) 2_646 . ?
O5C K2 K1 41.5(4) 2_647 . ?
O2W K2 K1 82.4(5) . . ?
W3 K2 K1 84.3(2) 2_646 . ?
O3B K3 O6W 142.6(19) 1_455 . ?
O3B K3 O22M 83.6(9) 1_455 1_455 ?
O6W K3 O22M 90.5(12) . 1_455 ?
O3B K3 O11T 104.1(11) 1_455 1_455 ?
O6W K3 O11T 104.1(13) . 1_455 ?
O22M K3 O11T 58.9(8) 1_455 1_455 ?
O3B K3 O2B 59.2(9) 1_455 1_455 ?
O6W K3 O2B 157.7(17) . 1_455 ?
O22M K3 O2B 98.4(9) 1_455 1_455 ?
O11T K3 O2B 64.4(8) 1_455 1_455 ?
O3B K3 O5W 135.8(13) 1_455 . ?
O6W K3 O5W 79.2(17) . . ?
O22M K3 O5W 117.1(11) 1_455 . ?
O11T K3 O5W 64.1(11) 1_455 . ?
O2B K3 O5W 78.5(11) 1_455 . ?
O3B K3 W11 100.2(8) 1_455 1_455 ?
O6W K3 W11 93.4(10) . 1_455 ?
O22M K3 W11 31.9(6) 1_455 1_455 ?
O11T K3 W11 28.0(6) 1_455 1_455 ?
O2B K3 W11 83.9(7) 1_455 1_455 ?
O5W K3 W11 86.5(9) . 1_455 ?
O3W Na1 O1W 88.5(13) . . ?
O3W Na1 O5F 82.6(13) . 2_657 ?
O1W Na1 O5F 166.3(16) . 2_657 ?
O3W Na1 O5E 85.2(10) . . ?
O1W Na1 O5E 88.1(14) . . ?
O5F Na1 O5E 101.5(12) 2_657 . ?
O3W Na1 O4W 152.9(14) . . ?
O1W Na1 O4W 93.6(18) . . ?
O5F Na1 O4W 99.1(17) 2_657 . ?
O5E Na1 O4W 67.9(13) . . ?
O3W Na1 O1F 93.7(10) . 2_657 ?
O1W Na1 O1F 101.2(13) . 2_657 ?
O5F Na1 O1F 69.1(10) 2_657 2_657 ?
O5E Na1 O1F 170.6(10) . 2_657 ?
O4W Na1 O1F 112.3(14) . 2_657 ?
O8W Na2 O2D 129(2) . 2_646 ?
O8W Na2 O9T 68(2) . . ?
O2D Na2 O9T 63.3(11) 2_646 . ?
O8W Na2 O7W 107(3) . 2_646 ?
O2D Na2 O7W 66.4(17) 2_646 2_646 ?
O9T Na2 O7W 65.7(18) . 2_646 ?
O8W Na2 O3F 58.5(16) . . ?
O2D Na2 O3F 141.2(15) 2_646 . ?
O9T Na2 O3F 97.3(16) . . ?
O7W Na2 O3F 75.1(17) 2_646 . ?
O7W Na3A O3E 90.3(18) . . ?
O7W Na3A O6W 77(2) . . ?
O3E Na3A O6W 167(2) . . ?
O7W Na3B O2F 87(3) . 2_656 ?
O7W Na3B O2C 161(3) . 2_646 ?
O2F Na3B O2C 93.1(16) 2_656 2_646 ?
Na1 O1W K1 96.6(13) . . ?
K3 O6W Na3A 86.6(13) . . ?
Na3B O7W Na2 121(3) . 2_656 ?
Na3A O7W Na2 131(3) . 2_656 ?
K1 O14W K2 92.6(15) . . ?
O4B C1A O1A 109.5(17) . . ?
O4B C1A C2A 112.0(18) . . ?
O1A C1A C2A 110.7(18) . . ?
O4B C1A K2 119.0(13) . 1_655 ?
O1A C1A K2 55.5(10) . 1_655 ?
C2A C1A K2 128.8(13) . 1_655 ?
O2A C2A C1A 105.8(18) . . ?
O2A C2A C3A 109.9(18) . . ?
C1A C2A C3A 107.6(18) . . ?
O3A C3A C4A 110.4(18) . . ?
O3A C3A C2A 108.9(18) . . ?
C4A C3A C2A 109.5(16) . . ?
O4A C4A C3A 106.0(16) . . ?
O4A C4A C5A 109.9(16) . . ?
C3A C4A C5A 109.5(17) . . ?
O1A C5A C6A 101(2) . . ?
O1A C5A C4A 114.9(17) . . ?
C6A C5A C4A 117(2) . . ?
O5A C6A C5A 111(2) . . ?
C5A O1A C1A 110.0(18) . . ?
C5A O1A K2 149.3(14) . 1_655 ?
C1A O1A K2 100.3(12) . 1_655 ?
C1F O4A C4A 121(2) . . ?
O4C C1B O1B 109.8(18) . . ?
O4C C1B C2B 107(2) . . ?
O1B C1B C2B 109.8(19) . . ?
O2B C2B C1B 108(2) . . ?
O2B C2B C3B 115(2) . . ?
C1B C2B C3B 112(2) . . ?
O3B C3B C2B 111(2) . . ?
O3B C3B C4B 112(2) . . ?
C2B C3B C4B 109(2) . . ?
O4B C4B C3B 106.1(17) . . ?
O4B C4B C5B 109.9(16) . . ?
C3B C4B C5B 110.0(18) . . ?
O1B C5B C6B 103(2) . . ?
O1B C5B C4B 106.0(19) . . ?
C6B C5B C4B 112(2) . . ?
O5B C6B C5B 117(2) . . ?
C1B O1B C5B 112.7(19) . . ?
C2B O2B K3 91.3(18) . 1_655 ?
C3B O3B K3 126(2) . 1_655 ?
C1A O4B C4B 119.4(18) . . ?
C6B O5B K2 134(2) . 1_655 ?
O4D C1C O1C 107.4(16) . . ?
O4D C1C C2C 106.4(17) . . ?
O1C C1C C2C 110.2(15) . . ?
O2C C2C C3C 112.6(18) . . ?
O2C C2C C1C 107.9(16) . . ?
C3C C2C C1C 109.9(17) . . ?
O3C C3C C2C 111.1(19) . . ?
O3C C3C C4C 109.7(17) . . ?
C2C C3C C4C 114.6(17) . . ?
O4C C4C C5C 108.5(17) . . ?
O4C C4C C3C 107.8(18) . . ?
C5C C4C C3C 111.6(16) . . ?
O1C C5C C4C 113.8(17) . . ?
O1C C5C C6C 104.3(16) . . ?
C4C C5C C6C 111.5(16) . . ?
O5C C6C C5C 116.7(19) . . ?
O5C C6C K2 59.7(12) . 2_657 ?
C5C C6C K2 160.7(18) . 2_657 ?
C1C O1C C5C 115.1(17) . . ?
C2C O2C Na3B 119.7(18) . 2_656 ?
C1B O4C C4C 119.2(18) . . ?
C6C O5C K1 142.5(17) . 2_657 ?
C6C O5C K2 95.6(14) . 2_657 ?
K1 O5C K2 93.6(6) 2_657 2_657 ?
O4E C1D O1D 110.5(17) . . ?
O4E C1D C2D 106.5(19) . . ?
O1D C1D C2D 109.2(17) . . ?
O2D C2D C1D 108.5(17) . . ?
O2D C2D C3D 108.9(18) . . ?
C1D C2D C3D 112.4(18) . . ?
O3D C3D C4D 111.8(17) . . ?
O3D C3D C2D 114.1(17) . . ?
C4D C3D C2D 108.7(15) . . ?
O4D C4D C5D 109.4(15) . . ?
O4D C4D C3D 106.7(15) . . ?
C5D C4D C3D 110.1(16) . . ?
O1D C5D C6D 106.0(17) . . ?
O1D C5D C4D 112.5(16) . . ?
C6D C5D C4D 112.6(19) . . ?
O5D C6D C5D 114(2) . . ?
O5D C6D K1 62.8(12) . 2_657 ?
C5D C6D K1 163.0(17) . 2_657 ?
C1D O1D C5D 111.8(17) . . ?
C2D O2D Na2 121.0(15) . 2_656 ?
C1C O4D C4D 119.7(17) . . ?
C6D O5D K1 93.3(13) . 2_657 ?
O1E C1E O4F 110.3(17) . . ?
O1E C1E C2E 108.0(19) . . ?
O4F C1E C2E 114(2) . . ?
O2E C2E C1E 112(2) . . ?
O2E C2E C3E 108(2) . . ?
C1E C2E C3E 106(2) . . ?
O3E C3E C4E 110.8(18) . . ?
O3E C3E C2E 105(2) . . ?
C4E C3E C2E 111.2(19) . . ?
O4E C4E C5E 113.0(15) . . ?
O4E C4E C3E 107.2(15) . . ?
C5E C4E C3E 109.8(17) . . ?
O1E C5E C4E 107.5(16) . . ?
O1E C5E C6E 110(2) . . ?
C4E C5E C6E 115.0(18) . . ?
O5E C6E C5E 113(2) . . ?
C5E O1E C1E 115.7(19) . . ?
C5E O1E K1 115.8(13) . . ?
C1E O1E K1 125.2(13) . . ?
C3E O3E Na3A 148(2) . . ?
C1D O4E C4E 117.6(18) . . ?
C6E O5E Na1 129.0(18) . . ?
C6E O5E K1 109(2) . . ?
Na1 O5E K1 102.5(8) . . ?
O4A C1F O1F 107.5(18) . . ?
O4A C1F C2F 108(2) . . ?
O1F C1F C2F 110.9(19) . . ?
O2F C2F C3F 111(2) . . ?
O2F C2F C1F 108(2) . . ?
C3F C2F C1F 107(2) . . ?
O3F C3F C4F 113(2) . . ?
O3F C3F C2F 108(2) . . ?
C4F C3F C2F 112.2(18) . . ?
O4F C4F C5F 111.1(18) . . ?
O4F C4F C3F 105.6(18) . . ?
C5F C4F C3F 111.8(18) . . ?
O1F C5F C4F 112.4(19) . . ?
O1F C5F C6F 107(2) . . ?
C4F C5F C6F 119(3) . . ?
O5F C6F C5F 111(3) . . ?
O5F C6F Na1 47(2) . 2_647 ?
C5F C6F Na1 85.8(18) . 2_647 ?
C1F O1F C5F 113(2) . . ?
C1F O1F Na1 130.6(16) . 2_647 ?
C5F O1F Na1 115.7(14) . 2_647 ?
C2F O2F Na3B 126(2) . 2_646 ?
C3F O3F Na2 147(2) . . ?
C1E O4F C4F 120.3(19) . . ?
C6F O5F Na1 107(3) . 2_647 ?
O2P P1 O3P 109.7(12) . . ?
O2P P1 O1P 109.9(8) . . ?
O3P P1 O1P 108.8(13) . . ?
O2P P1 O4P 107.4(13) . . ?
O3P P1 O4P 109.3(7) . . ?
O1P P1 O4P 111.7(12) . . ?
P1 O1P W1 127.1(11) . . ?
P1 O1P W5 125.0(11) . . ?
W1 O1P W5 90.7(7) . . ?
P1 O1P W2 124.3(11) . . ?
W1 O1P W2 88.9(6) . . ?
W5 O1P W2 89.5(7) . . ?
P1 O2P W7 126.5(11) . . ?
P1 O2P W4 124.8(10) . . ?
W7 O2P W4 89.5(7) . . ?
P1 O2P W3 126.1(10) . . ?
W7 O2P W3 89.5(6) . . ?
W4 O2P W3 88.7(6) . . ?
P1 O3P W12 126.6(12) . . ?
P1 O3P W9 125.6(14) . . ?
W12 O3P W9 89.2(5) . . ?
P1 O3P W8 125.6(8) . . ?
W12 O3P W8 88.2(6) . . ?
W9 O3P W8 89.6(5) . . ?
P1 O4P W11 127.2(12) . . ?
P1 O4P W10 124.3(14) . . ?
W11 O4P W10 88.5(5) . . ?
P1 O4P W6 125.5(8) . . ?
W11 O4P W6 91.6(7) . . ?
W10 O4P W6 87.9(5) . . ?
O1T W1 O4M 102.8(10) . . ?
O1T W1 O18M 102.5(10) . . ?
O4M W1 O18M 83.3(8) . . ?
O1T W1 O5M 102.1(10) . . ?
O4M W1 O5M 155.1(7) . . ?
O18M W1 O5M 90.9(9) . . ?
O1T W1 O1M 103.8(10) . . ?
O4M W1 O1M 86.4(8) . . ?
O18M W1 O1M 153.3(9) . . ?
O5M W1 O1M 88.2(9) . . ?
O1T W1 O1P 172.9(9) . . ?
O4M W1 O1P 83.0(7) . . ?
O18M W1 O1P 82.1(8) . . ?
O5M W1 O1P 72.2(7) . . ?
O1M W1 O1P 72.2(8) . . ?
O2T W2 O2M 101.3(10) . . ?
O2T W2 O9M 106.4(10) . . ?
O2M W2 O9M 87.3(8) . . ?
O2T W2 O1M 99.3(10) . . ?
O2M W2 O1M 86.8(9) . . ?
O9M W2 O1M 154.3(9) . . ?
O2T W2 O6M 101.5(10) . . ?
O2M W2 O6M 157.1(7) . . ?
O9M W2 O6M 88.1(9) . . ?
O1M W2 O6M 87.7(9) . . ?
O2T W2 O1P 169.0(9) . . ?
O2M W2 O1P 84.6(7) . . ?
O9M W2 O1P 83.0(7) . . ?
O1M W2 O1P 71.5(7) . . ?
O6M W2 O1P 72.6(7) . . ?
O3T W3 O13M 99.9(10) . . ?
O3T W3 O10M 101.4(9) . . ?
O13M W3 O10M 91.4(9) . . ?
O3T W3 O3M 101.0(8) . . ?
O13M W3 O3M 87.4(9) . . ?
O10M W3 O3M 157.4(8) . . ?
O3T W3 O2M 103.9(9) . . ?
O13M W3 O2M 156.2(8) . . ?
O10M W3 O2M 84.6(7) . . ?
O3M W3 O2M 87.5(8) . . ?
O3T W3 O2P 170.6(8) . . ?
O13M W3 O2P 72.5(8) . . ?
O10M W3 O2P 84.6(7) . . ?
O3M W3 O2P 73.5(7) . . ?
O2M W3 O2P 83.7(7) . . ?
O3T W3 K2 50.6(7) . 2_656 ?
O13M W3 K2 52.6(7) . 2_656 ?
O10M W3 K2 115.1(6) . 2_656 ?
O3M W3 K2 81.6(6) . 2_656 ?
O2M W3 K2 148.8(5) . 2_656 ?
O2P W3 K2 120.3(5) . 2_656 ?
O4T W4 O17M 102.4(9) . . ?
O4T W4 O14M 97.2(10) . . ?
O17M W4 O14M 89.0(9) . . ?
O4T W4 O4M 105.5(9) . . ?
O17M W4 O4M 87.9(9) . . ?
O14M W4 O4M 157.2(9) . . ?
O4T W4 O3M 99.9(8) . . ?
O17M W4 O3M 157.5(8) . . ?
O14M W4 O3M 85.9(9) . . ?
O4M W4 O3M 88.4(8) . . ?
O4T W4 O2P 168.5(9) . . ?
O17M W4 O2P 83.8(7) . . ?
O14M W4 O2P 73.0(8) . . ?
O4M W4 O2P 84.2(7) . . ?
O3M W4 O2P 73.7(6) . . ?
O5T W5 O8M 104.2(10) . . ?
O5T W5 O7M 100.8(11) . . ?
O8M W5 O7M 91.2(9) . . ?
O5T W5 O6M 99.8(9) . . ?
O8M W5 O6M 155.4(10) . . ?
O7M W5 O6M 89.3(9) . . ?
O5T W5 O5M 99.3(10) . . ?
O8M W5 O5M 86.5(10) . . ?
O7M W5 O5M 159.7(10) . . ?
O6M W5 O5M 84.6(10) . . ?
O5T W5 O1P 168.5(9) . . ?
O8M W5 O1P 82.2(9) . . ?
O7M W5 O1P 88.4(9) . . ?
O6M W5 O1P 73.2(8) . . ?
O5M W5 O1P 71.2(8) . . ?
O6T W6 O12M 102.7(10) . . ?
O6T W6 O11M 101.7(10) . . ?
O12M W6 O11M 90.0(7) . . ?
O6T W6 O9M 101.5(9) . . ?
O12M W6 O9M 88.0(9) . . ?
O11M W6 O9M 156.6(9) . . ?
O6T W6 O10M 98.6(10) . . ?
O12M W6 O10M 158.4(8) . . ?
O11M W6 O10M 89.6(9) . . ?
O9M W6 O10M 83.8(6) . . ?
O6T W6 O4P 174.9(7) . . ?
O12M W6 O4P 75.3(7) . . ?
O11M W6 O4P 73.7(9) . . ?
O9M W6 O4P 83.2(8) . . ?
O10M W6 O4P 83.8(7) . . ?
O7T W7 O16M 103.1(10) . . ?
O7T W7 O15M 104.9(12) . . ?
O16M W7 O15M 88.8(9) . . ?
O7T W7 O14M 103.6(10) . . ?
O16M W7 O14M 152.7(9) . . ?
O15M W7 O14M 89.7(9) . . ?
O7T W7 O13M 97.4(11) . . ?
O16M W7 O13M 88.1(9) . . ?
O15M W7 O13M 157.6(11) . . ?
O14M W7 O13M 83.0(9) . . ?
O7T W7 O2P 167.9(10) . . ?
O16M W7 O2P 80.6(8) . . ?
O15M W7 O2P 86.6(9) . . ?
O14M W7 O2P 72.1(8) . . ?
O13M W7 O2P 71.0(8) . . ?
O8T W8 O19M 102.5(10) . . ?
O8T W8 O20M 101.0(12) . . ?
O19M W8 O20M 90.5(8) . . ?
O8T W8 O18M 100.7(11) . . ?
O19M W8 O18M 92.9(9) . . ?
O20M W8 O18M 156.8(10) . . ?
O8T W8 O17M 100.1(10) . . ?
O19M W8 O17M 157.4(8) . . ?
O20M W8 O17M 84.8(9) . . ?
O18M W8 O17M 83.4(7) . . ?
O8T W8 O3P 175.6(7) . . ?
O19M W8 O3P 74.7(7) . . ?
O20M W8 O3P 75.8(10) . . ?
O18M W8 O3P 83.0(8) . . ?
O17M W8 O3P 82.7(8) . . ?
O9T W9 O21M 103.3(13) . . ?
O9T W9 O24M 105.0(14) . . ?
O21M W9 O24M 90.4(11) . . ?
O9T W9 O8M 96.4(14) . . ?
O21M W9 O8M 89.2(10) . . ?
O24M W9 O8M 158.1(9) . . ?
O9T W9 O19M 98.1(11) . . ?
O21M W9 O19M 158.5(11) . . ?
O24M W9 O19M 84.5(10) . . ?
O8M W9 O19M 87.9(9) . . ?
O9T W9 O3P 170.4(10) . . ?
O21M W9 O3P 86.2(10) . . ?
O24M W9 O3P 75.7(8) . . ?
O8M W9 O3P 82.4(8) . . ?
O19M W9 O3P 72.4(7) . . ?
O10T W10 O22M 97.6(14) . . ?
O10T W10 O7M 97.5(15) . . ?
O22M W10 O7M 164.9(10) . . ?
O10T W10 O12M 98.6(14) . . ?
O22M W10 O12M 88.9(9) . . ?
O7M W10 O12M 88.4(9) . . ?
O10T W10 O21M 102.7(15) . . ?
O22M W10 O21M 89.1(10) . . ?
O7M W10 O21M 88.0(10) . . ?
O12M W10 O21M 158.6(10) . . ?
O10T W10 O4P 170.3(13) . . ?
O22M W10 O4P 76.4(9) . . ?
O7M W10 O4P 88.6(9) . . ?
O12M W10 O4P 73.9(7) . . ?
O21M W10 O4P 85.0(9) . . ?
O11T W11 O23M 101.7(12) . . ?
O11T W11 O22M 102.3(12) . . ?
O23M W11 O22M 94.2(9) . . ?
O11T W11 O16M 98.7(12) . . ?
O23M W11 O16M 85.8(9) . . ?
O22M W11 O16M 158.5(9) . . ?
O11T W11 O11M 96.1(10) . . ?
O23M W11 O11M 161.3(10) . . ?
O22M W11 O11M 87.4(9) . . ?
O16M W11 O11M 86.0(9) . . ?
O11T W11 O4P 169.0(9) . . ?
O23M W11 O4P 89.3(9) . . ?
O22M W11 O4P 77.4(8) . . ?
O16M W11 O4P 81.2(7) . . ?
O11M W11 O4P 72.9(6) . . ?
O11T W11 K3 54.0(11) . 1_655 ?
O23M W11 K3 114.8(7) . 1_655 ?
O22M W11 K3 50.5(7) . 1_655 ?
O16M W11 K3 147.3(6) . 1_655 ?
O11M W11 K3 80.4(6) . 1_655 ?
O4P W11 K3 122.0(5) . 1_655 ?
O12T W12 O15M 96.4(12) . . ?
O12T W12 O20M 96.1(14) . . ?
O15M W12 O20M 86.7(9) . . ?
O12T W12 O23M 101.9(13) . . ?
O15M W12 O23M 86.7(9) . . ?
O20M W12 O23M 161.4(10) . . ?
O12T W12 O24M 101.3(12) . . ?
O15M W12 O24M 162.2(10) . . ?
O20M W12 O24M 90.3(10) . . ?
O23M W12 O24M 90.7(10) . . ?
O12T W12 O3P 171.0(12) . . ?
O15M W12 O3P 87.7(9) . . ?
O20M W12 O3P 76.0(8) . . ?
O23M W12 O3P 86.4(8) . . ?
O24M W12 O3P 74.5(9) . . ?
W2 O1M W1 127.2(11) . . ?
W2 O2M W3 150.6(8) . . ?
W3 O3M W4 124.0(9) . . ?
W1 O4M W4 152.0(9) . . ?
W1 O5M W5 125.8(10) . . ?
W2 O6M W5 124.7(10) . . ?
W5 O7M W10 144.4(13) . . ?
W5 O8M W9 148.9(12) . . ?
W2 O9M W6 152.0(12) . . ?
W3 O10M W6 152.9(11) . . ?
W6 O11M W11 121.5(11) . . ?
W6 O12M W10 122.8(11) . . ?
W3 O13M W7 126.9(12) . . ?
W3 O13M K2 97.3(9) . 2_656 ?
W7 O13M K2 129.3(11) . 2_656 ?
W4 O14M W7 125.4(12) . . ?
W4 O14M K1 94.5(9) . 2_656 ?
W7 O14M K1 133.0(10) . 2_656 ?
W7 O15M W12 145.0(14) . . ?
W7 O16M W11 152.3(11) . . ?
W4 O17M W8 149.1(12) . . ?
W1 O18M W8 156.8(12) . . ?
W8 O19M W9 123.3(10) . . ?
W8 O20M W12 119.4(14) . . ?
W9 O21M W10 146.8(14) . . ?
W10 O22M W11 117.7(10) . . ?
W10 O22M K3 136.2(11) . 1_655 ?
W11 O22M K3 97.7(11) . 1_655 ?
W11 O23M W12 147.1(13) . . ?
W9 O24M W12 120.5(10) . . ?
W2 O2T K2 155.9(14) . 1_654 ?
W3 O3T K2 102.0(9) . 2_656 ?
W4 O4T K1 107.4(9) . 2_656 ?
W9 O9T Na2 143.9(16) . . ?
W11 O11T K3 98.1(13) . 1_655 ?
O2AC C1AC O1AC 124(4) . . ?
O2AC C1AC C2AC 122(4) . . ?
O1AC C1AC C2AC 114(4) . . ?
 
_refine_diff_density_max    4.120
_refine_diff_density_min   -3.884
_refine_diff_density_rms    0.348

# start Validation Reply Form
_vrf_PLAT043_POT-CD
;
PROBLEM: Calculated and Reported Mol. Weight Differ by ..    2128.58 Check 
RESPONSE: It was not possible to find all H-atoms of OH and water molecules,
 as well as whole H2O molecules but the reported formula included them.
;
_vrf_PLAT306_POT-CD
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O2W Check 
RESPONSE: This is an Oxygen atom of a water molecule.
;
_vrf_PLAT342_POT-CD
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.03161 Ang.  
RESPONSE: This alert is caused by significant disorder in the structure.
;
_vrf_PLAT430_POT-CD
;
PROBLEM: Short Inter D...A Contact  O1W      ..O2W      .       2.73 Ang.  
RESPONSE: This distance corresponds to water-water or water-OH
 hydrogen bonding.
;
_vrf_PLAT987_POT-CD
;
PROBLEM: The Flack x is >> 0 -  Do a BASF/TWIN Refinement     Please Check
RESPONSE: No need. The absolute configuration of the structure is known
 from the synthesis.
;
_vrf_PLAT027_POT-CD
;
PROBLEM: _diffrn_reflns_theta_full value (too) Low ......      62.38 Degree
RESPONSE: The data were collected with completeness 99.2% at
 the resolution 0.87 A-1 and 97.6% at 0.84 A-1. It was not possible to
 reach higher resolution using our machine for the monoclinic P2(1)
 structure.  
;
_vrf_PLAT041_POT-CD
;
PROBLEM: Calc. and Reported SumFormula    Strings  Differ     Please Check
RESPONSE: It was not possible to localize H-atoms of OH-groups and water
 molecules, as well as some whole H2O molecules but the reported formula
 includes them.
;
_vrf_PLAT051_POT-CD
;
PROBLEM: Mu(calc) and Mu(CIF) Ratio Differs from 1.0 by .       2.56 %     
RESPONSE: It was not possible to localize H-atoms of OH-groups and water
 molecules, as well as some whole H2O molecules but the reported formula
 includes them.
;
_vrf_PLAT068_POT-CD
;
PROBLEM: Reported F000 Differs from Calcd (or Missing)...     Please Check
RESPONSE: It was not possible to localize H-atoms of OH-groups and water
 molecules, as well as some whole H2O molecules but the reported formula
 includes them.
;
_vrf_PLAT090_POT-CD
;
PROBLEM: Poor Data / Parameter Ratio (Zmax > 18) ........       6.69 Note  
RESPONSE: This alert is caused by significant disorder in the structure.
;
_vrf_PLAT241_POT-CD
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        W10 Check 
RESPONSE: This alert is probably caused by problems with absorption
 correction due to twinning.
;
_vrf_PLAT242_POT-CD
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        O3P Check 
RESPONSE: This alert is probably caused by problems with absorption
 correction due to twinning.
;
_vrf_PLAT309_POT-CD
;
PROBLEM: Single Bonded Oxygen (C-O > 1.3 Ang) ...........        O2A Check 
RESPONSE: It was not possible to localize H-atoms of these OH's.
;
_vrf_PLAT911_POT-CD
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.596        123 Report
RESPONSE: The data were collected with completeness 99.2% at
 the resolution 0.87 A-1 and 97.6% at 0.84 A-1. It was not possible to
 reach higher resolution using our machine for the monoclinic P2(1)
 structure.
;
_vrf_PLAT918_POT-CD
;
PROBLEM: Reflection(s) with I(obs) much Smaller I(calc) .          2 Check 
RESPONSE: It is, probably, a false alert. All reflections with I(obs)
 much smaller than I(calc) were omitted from the refinement.
;
_vrf_PLAT260_POT-CD
;
PROBLEM: Large Average Ueq of Residue Including       NA2      0.155 Check 
RESPONSE: There is significant disorder in the structure (water molecules and
 Na cations bound to them, as well as acetate anion included in the a-CD).
;
# end Validation Reply Form





