#------------------------------------------------------------------------------
#$Date: 2016-02-04 01:53:21 +0200 (Thu, 04 Feb 2016) $
#$Revision: 175527 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/46/4344610.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4344610
loop_
_publ_author_name
'Duan, Yan'
'Clemente-Juan, Juan M'
'Giménez-Saiz, Carlos'
'Coronado, Eugenio'
_publ_section_title
;
 Cobalt Clusters with Cubane-Type Topologies Based on Trivacant
 Polyoxometalate Ligands.
;
_journal_issue                   2
_journal_name_full               'Inorganic chemistry'
_journal_page_first              925
_journal_page_last               938
_journal_paper_doi               10.1021/acs.inorgchem.5b02532
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'Co7 H94 Na15 O162 P4 W30'
_chemical_formula_weight         9083.49
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                101.199(2)
_cell_angle_beta                 93.011(2)
_cell_angle_gamma                105.768(2)
_cell_formula_units_Z            1
_cell_length_a                   12.7112(3)
_cell_length_b                   12.7409(4)
_cell_length_c                   23.7998(6)
_cell_measurement_reflns_used    17801
_cell_measurement_temperature    120.00(14)
_cell_measurement_theta_max      30.0240
_cell_measurement_theta_min      2.9113
_cell_volume                     3616.05(18)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120.00(14)
_diffrn_detector_area_resol_mean 16.0267
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.917
_diffrn_measurement_details
;
  1 omega    9.00   36.00   0.6000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.9465   57.0000 -150.0000 45

  2 omega  -38.00   17.20   0.6000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.9465   57.0000   90.0000 92

  3 omega   28.00   61.60   0.6000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       20.7277  -99.0000  120.0000 56

  4 omega   34.00   62.20   0.6000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       20.7277  -99.0000 -120.0000 47

  5 omega   -5.00   87.40   0.6000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       20.7277   38.0000  -60.0000 154

  6 omega    6.00   33.00   0.6000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       20.7277  -99.0000    0.0000 45

  7 omega   -8.00   88.00   0.6000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       20.7277   77.0000    0.0000 160

  8 omega  -52.00   45.20   0.6000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       20.7277  -38.0000  120.0000 162

  9 omega  -40.00   47.60   0.6000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.9465   57.0000  -90.0000 146

 10 omega  -96.00  -36.00   0.6000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.9465 -178.0000 -120.0000 100

 11 omega   35.00   95.60   0.6000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       20.7277  178.0000 -120.0000 101

 12 omega   -9.00   90.00   0.6000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       20.7277   77.0000 -120.0000 165

 13 omega   -9.00   90.00   0.6000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       20.7277   77.0000   30.0000 165

 14 omega   -5.00   91.60   0.6000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       20.7277   38.0000 -180.0000 161

 15 omega  -49.00   46.40   0.6000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       20.7277  -77.0000  150.0000 159

 16 omega  -20.00   61.60   0.6000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       20.7277  -99.0000   30.0000 136

;
_diffrn_measurement_device_type
'SuperNova, Single source at offset, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0364085000
_diffrn_orient_matrix_UB_12      -0.0111456000
_diffrn_orient_matrix_UB_13      -0.0204214000
_diffrn_orient_matrix_UB_21      -0.0011559000
_diffrn_orient_matrix_UB_22      0.0486351000
_diffrn_orient_matrix_UB_23      -0.0100241000
_diffrn_orient_matrix_UB_31      0.0455796000
_diffrn_orient_matrix_UB_32      0.0319693000
_diffrn_orient_matrix_UB_33      0.0204239000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0542
_diffrn_reflns_av_sigmaI/netI    0.0505
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            89739
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         30.02
_diffrn_reflns_theta_min         2.91
_exptl_absorpt_coefficient_mu    24.745
_exptl_absorpt_correction_T_max  0.671
_exptl_absorpt_correction_T_min  0.062
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    4.171
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4024
_exptl_crystal_size_max          0.1936
_exptl_crystal_size_mid          0.1279
_exptl_crystal_size_min          0.0164
_platon_squeeze_details
;
According to TGA, 6 additional water molecules were added to the unit cell 
which were treated as a diffuse contribution to the overall scattering without 
specific atom positions by SQUEEZE/PLATON.
;
_refine_diff_density_max         8.361
_refine_diff_density_min         -2.851
_refine_diff_density_rms         0.446
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.965
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     985
_refine_ls_number_reflns         19371
_refine_ls_number_restraints     52
_refine_ls_restrained_S_all      0.965
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0470
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0345P)²+189.1526P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1044
_refine_ls_wR_factor_ref         0.1136
_reflns_number_gt                14868
_reflns_number_total             19371
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b02532_si_001.cif
_cod_data_source_block           Na15-4
_cod_original_cell_volume        3616.04(17)
_cod_database_code               4344610
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
P1 P 0.6786(2) 0.6453(2) 0.33062(12) 0.0080(5) Uani 1 1 d U . .
P2 P 0.8186(2) 0.7591(2) 0.19261(12) 0.0082(5) Uani 1 1 d . . .
W1 W 0.88578(4) 0.51517(4) 0.34121(2) 0.01542(10) Uani 1 1 d . . .
W2 W 0.93125(4) 0.78192(4) 0.41370(2) 0.01440(10) Uani 1 1 d . . .
W3 W 0.72431(4) 0.92431(4) 0.40043(2) 0.01409(10) Uani 1 1 d . . .
W4 W 0.48599(4) 0.79232(4) 0.31476(2) 0.01361(9) Uani 1 1 d . . .
W5 W 0.43898(4) 0.50680(4) 0.23752(2) 0.01449(10) Uani 1 1 d . . .
W6 W 0.63138(4) 0.37226(4) 0.24902(2) 0.01449(10) Uani 1 1 d . . .
W7 W 1.01984(4) 0.62319(4) 0.21444(2) 0.01561(10) Uani 1 1 d . . .
W8 W 1.06409(4) 0.88818(4) 0.28618(2) 0.01563(10) Uani 1 1 d . . .
W9 W 0.85178(4) 1.03238(4) 0.27201(2) 0.01532(10) Uani 1 1 d . . .
W10 W 0.61566(4) 0.89874(4) 0.18673(2) 0.01475(10) Uani 1 1 d . . .
W11 W 0.56600(4) 0.60712(4) 0.10785(2) 0.01527(10) Uani 1 1 d . . .
W12 W 0.76094(4) 0.47676(4) 0.12063(2) 0.01481(10) Uani 1 1 d . . .
Co1 Co 0.5000 0.5000 0.5000 0.0184(5) Uani 1 2 d S . 1
Co2 Co 0.63209(14) 0.44265(15) 0.40213(8) 0.0154(3) Uani 0.9247(12) 1 d PU A 1
Co3 Co 0.67518(14) 0.69536(15) 0.47236(8) 0.0156(3) Uani 0.9247(12) 1 d PU A 1
Co4 Co 0.44897(14) 0.57126(15) 0.39045(8) 0.0157(3) Uani 0.9247(12) 1 d PU A 1
O4 O 0.6513(7) 0.5337(7) 0.4865(4) 0.0193(18) Uani 1 1 d . A 1
O5 O 0.5067(7) 0.6395(7) 0.4779(4) 0.0197(18) Uani 1 1 d . A 1
O6 O 0.4705(7) 0.4340(8) 0.4193(4) 0.0214(19) Uani 1 1 d . A 1
O7 O 0.6250(9) 0.2862(9) 0.4235(5) 0.039(3) Uani 1 1 d . A 1
O8 O 0.7225(11) 0.7748(10) 0.5604(5) 0.045(3) Uani 1 1 d . . 1
O9 O 0.2811(8) 0.5385(9) 0.4028(5) 0.035(2) Uani 1 1 d . A 1
O10 O 0.6255(6) 0.6020(6) 0.3839(3) 0.0111(14) Uani 1 1 d U A 1
O11 O 0.7930(7) 0.4759(7) 0.3917(4) 0.0197(18) Uani 1 1 d . A 1
O12 O 0.8350(7) 0.7253(7) 0.4598(4) 0.0182(17) Uani 1 1 d . A 1
O13 O 0.6727(7) 0.8396(7) 0.4492(4) 0.0156(16) Uani 1 1 d . A 1
O14 O 0.4490(7) 0.7165(7) 0.3689(4) 0.0170(17) Uani 1 1 d . A 1
O15 O 0.4108(7) 0.4902(7) 0.3075(4) 0.0195(18) Uani 1 1 d . A 1
O16 O 0.5922(7) 0.3632(7) 0.3189(4) 0.0180(17) Uani 1 1 d . A 1
O17 O 0.8019(6) 0.6576(7) 0.3388(4) 0.0158(17) Uani 1 1 d . A 1
O18 O 0.6579(7) 0.7581(7) 0.3303(4) 0.0195(18) Uani 1 1 d . A 1
O19 O 0.6235(6) 0.5579(7) 0.2754(4) 0.0182(18) Uani 1 1 d . A 1
O20 O 0.9682(7) 0.4275(8) 0.3434(4) 0.0214(19) Uani 1 1 d . . 1
O21 O 0.9785(7) 0.6487(7) 0.3930(4) 0.0184(17) Uani 1 1 d . A 1
O22 O 1.0428(7) 0.8614(8) 0.4632(4) 0.027(2) Uani 1 1 d . . 1
O23 O 0.8599(7) 0.8877(7) 0.3988(4) 0.0199(18) Uani 1 1 d . A 1
O24 O 0.7612(7) 1.0567(7) 0.4441(4) 0.0226(19) Uani 1 1 d . . 1
O25 O 0.5822(7) 0.9221(7) 0.3665(4) 0.0208(18) Uani 1 1 d . A 1
O26 O 0.3736(7) 0.8409(8) 0.3067(4) 0.025(2) Uani 1 1 d . . 1
O27 O 0.4584(7) 0.6631(7) 0.2548(4) 0.0197(18) Uani 1 1 d . A 1
O28 O 0.3088(7) 0.4529(8) 0.1991(4) 0.025(2) Uani 1 1 d . A 1
O29 O 0.4899(6) 0.3746(7) 0.2184(4) 0.0187(18) Uani 1 1 d . A 1
O30 O 0.6213(7) 0.2349(8) 0.2207(4) 0.026(2) Uani 1 1 d . A 1
O31 O 0.7849(7) 0.4382(8) 0.2750(4) 0.0231(19) Uani 1 1 d . A 1
O32 O 0.9755(7) 0.5877(8) 0.2804(4) 0.026(2) Uani 1 1 d . A 1
O33 O 1.0158(7) 0.8247(8) 0.3445(4) 0.0217(19) Uani 1 1 d . A 1
O34 O 0.7749(7) 0.9896(7) 0.3285(4) 0.0209(18) Uani 1 1 d . A 1
O35 O 0.5628(7) 0.8702(7) 0.2525(4) 0.0210(19) Uani 1 1 d . A 1
O36 O 0.5098(7) 0.5383(8) 0.1631(4) 0.0218(19) Uani 1 1 d . A 1
O37 O 0.6794(7) 0.4219(7) 0.1738(4) 0.0203(18) Uani 1 1 d . A 1
O38 O 1.1156(7) 0.5507(8) 0.2020(4) 0.0228(19) Uani 1 1 d . A 1
O39 O 1.1188(7) 0.7664(7) 0.2516(4) 0.0215(19) Uani 1 1 d . . 1
O40 O 1.1868(7) 0.9818(8) 0.3181(4) 0.025(2) Uani 1 1 d . . 1
O41 O 0.9684(7) 0.9788(7) 0.2943(4) 0.0220(19) Uani 1 1 d . A 1
O42 O 0.9060(8) 1.1745(7) 0.2998(4) 0.025(2) Uani 1 1 d . . 1
O43 O 0.7251(7) 1.0351(8) 0.2260(4) 0.0220(19) Uani 1 1 d . A 1
O44 O 0.5199(8) 0.9560(8) 0.1607(4) 0.027(2) Uani 1 1 d . A 1
O45 O 0.5595(7) 0.7470(7) 0.1476(4) 0.0220(19) Uani 1 1 d . A 1
O46 O 0.4539(7) 0.5684(8) 0.0566(4) 0.0209(18) Uani 1 1 d . A 1
O47 O 0.6358(7) 0.4929(7) 0.0774(4) 0.0199(18) Uani 1 1 d . . 1
O48 O 0.7704(8) 0.3561(8) 0.0770(4) 0.025(2) Uani 1 1 d . A 1
O49 O 0.8915(8) 0.5217(8) 0.1713(4) 0.0235(19) Uani 1 1 d . A 1
O50 O 0.9122(7) 0.7469(7) 0.2312(4) 0.0190(18) Uani 1 1 d . A 1
O51 O 0.7671(7) 0.8475(7) 0.2219(4) 0.0170(17) Uani 1 1 d . A 1
O52 O 0.7334(7) 0.6461(7) 0.1669(4) 0.0193(18) Uani 1 1 d . A 1
W13 W 0.96838(4) 0.70382(5) 0.07531(2) 0.01640(12) Uani 0.9247(12) 1 d P . 1
W14 W 1.01171(4) 0.97443(5) 0.14846(2) 0.01773(12) Uani 0.9247(12) 1 d P . 1
W15 W 0.77140(4) 0.83714(4) 0.06159(2) 0.01606(12) Uani 0.9247(12) 1 d P . 1
O53 O 0.8727(7) 0.8031(7) 0.1396(4) 0.0181(17) Uani 1 1 d . . 1
O54 O 1.0348(7) 0.6845(8) 0.1424(4) 0.0208(18) Uani 1 1 d . . 1
O55 O 1.0768(7) 0.9289(7) 0.2081(4) 0.0166(17) Uani 1 1 d . . 1
O56 O 0.9238(7) 1.0317(7) 0.1987(4) 0.0210(18) Uani 1 1 d . . 1
O57 O 0.7052(7) 0.9092(8) 0.1197(4) 0.0221(19) Uani 1 1 d . A 1
O58 O 0.6690(7) 0.6994(7) 0.0623(4) 0.0178(17) Uani 1 1 d . . 1
O59 O 0.8490(7) 0.5798(7) 0.0753(4) 0.0200(18) Uani 1 1 d . . 1
O60 O 1.0546(7) 0.8598(8) 0.0946(5) 0.024(2) Uani 1 1 d . . 1
O61 O 0.9038(8) 0.9608(8) 0.0845(4) 0.025(2) Uani 1 1 d . . 1
O62 O 0.8666(8) 0.7522(8) 0.0276(4) 0.0215(19) Uani 1 1 d . . 1
O63 O 1.0424(8) 0.6539(10) 0.0233(4) 0.034(2) Uani 1 1 d . B 1
O64 O 1.1103(9) 1.0924(9) 0.1389(5) 0.036(3) Uani 1 1 d . . 1
O65 O 0.7243(9) 0.8725(9) 0.0014(5) 0.032(2) Uani 1 1 d . C 1
W13B W 1.0570(6) 0.8417(7) 0.1281(4) 0.0230(17) Uani 0.0753(12) 1 d P A 2
W14B W 0.8644(6) 0.9797(6) 0.1175(3) 0.0238(17) Uani 0.0753(12) 1 d P A 2
W15B W 0.8135(7) 0.7107(7) 0.0421(3) 0.0257(18) Uani 0.0753(12) 1 d P A 2
Co2B Co 0.7166(18) 0.5679(19) 0.4555(10) 0.018(4) Uiso 0.0753(12) 1 d P A 2
Co3B Co 0.5339(17) 0.6927(18) 0.4413(10) 0.016(4) Uiso 0.0753(12) 1 d P A 2
Co4B Co 0.4921(17) 0.4386(18) 0.3728(10) 0.017(4) Uiso 0.0753(12) 1 d P A 2
Na1 Na 0.0408(4) 0.3385(4) 0.1028(2) 0.0082(10) Uiso 0.50 1 d P D 1
Na2 Na 0.8784(5) 0.2688(6) 0.1898(3) 0.0240(14) Uiso 0.50 1 d P . 2
Na3 Na 0.2844(4) 0.4398(5) 0.0104(2) 0.0246(11) Uani 1 1 d . . .
Na4 Na 0.0414(7) 0.3145(7) 0.3023(5) 0.078(3) Uani 1 1 d . . .
Na5 Na 0.2268(8) 0.8439(8) 0.4640(4) 0.074(3) Uani 1 1 d . . .
Na6 Na 0.3788(8) 0.0367(8) 0.3155(6) 0.089(3) Uani 1 1 d . . .
Na7 Na 0.0392(10) 0.1108(11) 0.4231(5) 0.103(4) Uani 1 1 d . . .
Na8 Na 0.2220(14) 0.8390(13) 0.1672(7) 0.132(5) Uani 1 1 d U . .
Na9 Na 0.1222(10) 0.2141(10) 0.0707(5) 0.033(3) Uiso 0.50 1 d P . 2
O1W O 0.0408(4) 0.3385(4) 0.1028(2) 0.0082(10) Uiso 0.50 1 d P E 2
O2W O 0.8784(5) 0.2688(6) 0.1898(3) 0.0240(14) Uiso 0.50 1 d P F 1
O3W O 0.3046(6) 0.7084(7) 0.1635(4) 0.0183(17) Uani 1 1 d U . .
O4W O 0.5824(12) 0.1185(10) 0.3214(6) 0.050(3) Uani 1 1 d . . .
O5W O 0.2014(10) 0.7086(14) 0.3662(8) 0.072(5) Uani 1 1 d . . .
O6W O 0.2953(11) 0.3420(10) 0.0846(6) 0.050(3) Uani 1 1 d . A .
O7W O 0.0011(12) 0.2865(10) 0.3893(8) 0.079(6) Uani 1 1 d . . .
O8W O 0.1886(14) 0.5417(15) 0.0605(7) 0.080(5) Uani 1 1 d . A .
O9W O 0.3462(14) -0.0101(16) 0.2229(8) 0.086(5) Uani 1 1 d U . .
O10W O 0.3668(17) 0.2248(17) 0.3236(13) 0.144(11) Uani 1 1 d . . .
O11W O 0.400(3) 0.065(2) 0.4173(12) 0.195(15) Uani 1 1 d . . .
O12W O 0.436(2) 0.863(2) 0.4840(12) 0.149(10) Uani 1 1 d U . .
O13W O 0.7407(16) 0.1439(16) 0.1153(8) 0.091(6) Uani 1 1 d U . .
O14W O -0.062(2) 0.1176(19) 0.0237(10) 0.136(10) Uani 1 1 d . . .
O15W O -0.133(2) 0.237(2) 0.0477(12) 0.051(6) Uiso 0.50 1 d P D 1
O16W O 0.178(3) 0.688(3) 0.5070(14) 0.067(8) Uiso 0.50 1 d P . .
O17W O 0.4381(17) 0.7665(18) 0.0178(9) 0.101(6) Uani 1 1 d U . .
O18W O 0.518(2) 0.732(2) -0.0865(12) 0.143(9) Uani 1 1 d U . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Co Co 0.3494 0.9721 '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'
Na Na 0.0362 0.0249 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0 0 1 0.0082 0.0000 -0.0000 1.0000 -0.0204 -0.0100 0.0204
0 0 -1 0.0082 -0.0000 0.0000 -1.0000 0.0204 0.0100 -0.0204
1 0 -1 0.0559 1.0000 0.0000 -1.0000 0.0568 0.0089 0.0252
-1 0 1 0.0559 -1.0000 -0.0000 1.0000 -0.0568 -0.0089 -0.0252
0 1 0 0.0722 0.0000 1.0000 -0.0000 -0.0111 0.0486 0.0320
0 -1 0 0.0722 -0.0000 -1.0000 0.0000 0.0111 -0.0486 -0.0320
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
O18 P1 O17 111.1(5) . .
O18 P1 O19 111.6(5) . .
O17 P1 O19 110.6(5) . .
O18 P1 O10 107.6(5) . .
O17 P1 O10 107.9(4) . .
O19 P1 O10 107.9(5) . .
O50 P2 O51 112.7(5) . .
O50 P2 O52 112.0(5) . .
O51 P2 O52 113.0(5) . .
O50 P2 O53 106.1(5) . .
O51 P2 O53 106.2(5) . .
O52 P2 O53 106.2(5) . .
O20 W1 O11 101.8(4) . .
O20 W1 O31 102.0(4) . .
O11 W1 O31 95.5(4) . .
O20 W1 O21 99.4(4) . .
O11 W1 O21 95.5(4) . .
O31 W1 O21 153.4(4) . .
O20 W1 O32 91.2(4) . .
O11 W1 O32 167.0(4) . .
O31 W1 O32 82.1(4) . .
O21 W1 O32 81.7(4) . .
O20 W1 O17 170.4(4) . .
O11 W1 O17 85.1(3) . .
O31 W1 O17 83.8(3) . .
O21 W1 O17 73.0(3) . .
O32 W1 O17 81.9(3) . .
O20 W1 Na4 16.0(4) . 1_655
O11 W1 Na4 111.7(3) . 1_655
O31 W1 Na4 88.3(3) . 1_655
O21 W1 Na4 109.9(3) . 1_655
O32 W1 Na4 81.1(3) . 1_655
O17 W1 Na4 162.1(3) . 1_655
O22 W2 O12 101.5(4) . .
O22 W2 O23 103.5(4) . .
O12 W2 O23 94.9(4) . .
O22 W2 O21 98.1(4) . .
O12 W2 O21 94.5(4) . .
O23 W2 O21 154.2(4) . .
O22 W2 O33 91.8(4) . .
O12 W2 O33 166.7(4) . .
O23 W2 O33 82.9(4) . .
O21 W2 O33 82.5(4) . .
O22 W2 O17 169.7(4) . .
O12 W2 O17 84.3(3) . .
O23 W2 O17 84.3(3) . .
O21 W2 O17 72.8(3) . .
O33 W2 O17 82.4(3) . .
O22 W2 Na5 31.7(3) . 1_655
O12 W2 Na5 116.9(3) . 1_655
O23 W2 Na5 125.6(3) . 1_655
O21 W2 Na5 69.9(3) . 1_655
O33 W2 Na5 74.3(3) . 1_655
O17 W2 Na5 138.0(2) . 1_655
O24 W3 O13 102.1(4) . .
O24 W3 O23 102.9(4) . .
O13 W3 O23 94.4(4) . .
O24 W3 O25 98.9(4) . .
O13 W3 O25 95.7(4) . .
O23 W3 O25 153.4(4) . .
O24 W3 O34 91.2(4) . .
O13 W3 O34 166.7(4) . .
O23 W3 O34 83.0(4) . .
O25 W3 O34 81.5(4) . .
O24 W3 O18 169.9(4) . .
O13 W3 O18 84.5(3) . .
O23 W3 O18 84.0(3) . .
O25 W3 O18 72.6(3) . .
O34 W3 O18 82.3(3) . .
O26 W4 O14 100.8(4) . .
O26 W4 O27 104.6(4) . .
O14 W4 O27 94.3(4) . .
O26 W4 O25 98.8(4) . .
O14 W4 O25 94.9(4) . .
O27 W4 O25 152.7(4) . .
O26 W4 O35 92.5(4) . .
O14 W4 O35 166.7(4) . .
O27 W4 O35 82.5(4) . .
O25 W4 O35 82.6(4) . .
O26 W4 O18 170.2(4) . .
O14 W4 O18 84.1(3) . .
O27 W4 O18 83.2(3) . .
O25 W4 O18 72.2(3) . .
O35 W4 O18 82.6(3) . .
O26 W4 Na6 32.3(4) . 1_565
O14 W4 Na6 117.0(3) . 1_565
O27 W4 Na6 126.8(3) . 1_565
O25 W4 Na6 70.3(3) . 1_565
O35 W4 Na6 74.6(3) . 1_565
O18 W4 Na6 138.0(3) . 1_565
O28 W5 O15 102.0(4) . .
O28 W5 O27 103.2(4) . .
O15 W5 O27 94.4(4) . .
O28 W5 O29 98.5(4) . .
O15 W5 O29 95.0(4) . .
O27 W5 O29 153.9(4) . .
O28 W5 O36 91.1(4) . .
O15 W5 O36 166.9(4) . .
O27 W5 O36 83.7(4) . .
O29 W5 O36 81.6(4) . .
O28 W5 O19 169.5(4) . .
O15 W5 O19 85.0(4) . .
O27 W5 O19 83.9(3) . .
O29 W5 O19 72.8(3) . .
O36 W5 O19 81.9(3) . .
O30 W6 O16 100.4(4) . .
O30 W6 O29 98.7(4) . .
O16 W6 O29 94.4(4) . .
O30 W6 O31 103.8(4) . .
O16 W6 O31 94.7(4) . .
O29 W6 O31 153.7(4) . .
O30 W6 O37 92.9(4) . .
O16 W6 O37 166.7(4) . .
O29 W6 O37 83.0(4) . .
O31 W6 O37 82.5(4) . .
O30 W6 O19 170.6(4) . .
O16 W6 O19 84.3(3) . .
O29 W6 O19 72.8(3) . .
O31 W6 O19 83.6(3) . .
O37 W6 O19 82.4(3) . .
O38 W7 O32 100.8(4) . .
O38 W7 O49 102.2(4) . .
O32 W7 O49 91.6(4) . .
O38 W7 O39 98.3(4) . .
O32 W7 O39 94.4(4) . .
O49 W7 O39 157.1(4) . .
O38 W7 O54 95.7(4) . .
O32 W7 O54 163.5(4) . .
O49 W7 O54 83.3(4) . .
O39 W7 O54 84.6(4) . .
O38 W7 O50 171.0(4) . .
O32 W7 O50 84.0(4) . .
O49 W7 O50 85.1(3) . .
O39 W7 O50 73.6(3) . .
O54 W7 O50 79.9(3) . .
O38 W7 Na8 83.3(4) . 1_655
O32 W7 Na8 139.1(4) . 1_655
O49 W7 Na8 127.6(4) . 1_655
O39 W7 Na8 45.0(4) . 1_655
O54 W7 Na8 44.4(4) . 1_655
O50 W7 Na8 88.1(3) . 1_655
O40 W8 O33 101.5(4) . .
O40 W8 O41 101.6(4) . .
O33 W8 O41 93.0(4) . .
O40 W8 O39 98.7(4) . .
O33 W8 O39 93.4(4) . .
O41 W8 O39 157.0(4) . .
O40 W8 O55 95.2(4) . .
O33 W8 O55 163.3(4) . .
O41 W8 O55 83.4(4) . .
O39 W8 O55 84.1(4) . .
O40 W8 O50 170.6(4) . .
O33 W8 O50 83.5(4) . .
O41 W8 O50 85.8(3) . .
O39 W8 O50 73.0(3) . .
O55 W8 O50 79.9(3) . .
O40 W8 Na8 83.1(4) . 1_655
O33 W8 Na8 138.3(4) . 1_655
O41 W8 Na8 127.0(4) . 1_655
O39 W8 Na8 45.3(4) . 1_655
O55 W8 Na8 43.8(4) . 1_655
O50 W8 Na8 87.9(3) . 1_655
O42 W9 O34 101.3(4) . .
O42 W9 O41 101.2(4) . .
O34 W9 O41 92.8(4) . .
O42 W9 O43 98.9(4) . .
O34 W9 O43 93.6(4) . .
O41 W9 O43 157.3(4) . .
O42 W9 O56 95.6(4) . .
O34 W9 O56 163.1(4) . .
O41 W9 O56 82.6(4) . .
O43 W9 O56 85.0(4) . .
O42 W9 O51 171.1(4) . .
O34 W9 O51 83.8(4) . .
O41 W9 O51 85.6(3) . .
O43 W9 O51 73.4(3) . .
O56 W9 O51 79.6(3) . .
O42 W9 Na4 19.6(4) . 1_665
O34 W9 Na4 117.6(3) . 1_665
O41 W9 Na4 89.1(3) . 1_665
O43 W9 Na4 107.0(3) . 1_665
O56 W9 Na4 78.8(3) . 1_665
O51 W9 Na4 158.2(3) . 1_665
O44 W10 O35 101.0(4) . .
O44 W10 O45 101.4(4) . .
O35 W10 O45 92.5(4) . .
O44 W10 O43 99.0(4) . .
O35 W10 O43 93.2(4) . .
O45 W10 O43 157.3(4) . .
O44 W10 O57 95.0(4) . .
O35 W10 O57 164.0(4) . .
O45 W10 O57 83.1(4) . .
O43 W10 O57 85.4(4) . .
O44 W10 O51 170.9(4) . .
O35 W10 O51 83.9(3) . .
O45 W10 O51 86.0(3) . .
O43 W10 O51 72.8(3) . .
O57 W10 O51 80.4(3) . .
O46 W11 O36 101.5(4) . .
O46 W11 O45 101.8(4) . .
O36 W11 O45 93.1(4) . .
O46 W11 O47 98.9(4) . .
O36 W11 O47 93.7(4) . .
O45 W11 O47 156.4(4) . .
O46 W11 O58 95.2(4) . .
O36 W11 O58 163.3(4) . .
O45 W11 O58 83.3(4) . .
O47 W11 O58 83.7(4) . .
O46 W11 O52 171.0(4) . .
O36 W11 O52 83.0(4) . .
O45 W11 O52 85.6(3) . .
O47 W11 O52 72.9(3) . .
O58 W11 O52 80.4(3) . .
O46 W11 Na3 84.9(3) . 2_665
O36 W11 Na3 138.9(3) . 2_665
O45 W11 Na3 125.6(3) . 2_665
O47 W11 Na3 45.4(3) . 2_665
O58 W11 Na3 42.4(3) . 2_665
O52 W11 Na3 86.6(2) . 2_665
O48 W12 O37 101.2(4) . .
O48 W12 O49 102.5(4) . .
O37 W12 O49 92.4(4) . .
O48 W12 O47 98.0(4) . .
O37 W12 O47 93.0(4) . .
O49 W12 O47 157.5(4) . .
O48 W12 O59 95.5(4) . .
O37 W12 O59 163.3(4) . .
O49 W12 O59 84.2(4) . .
O47 W12 O59 84.4(4) . .
O48 W12 O52 170.7(4) . .
O37 W12 O52 83.3(4) . .
O49 W12 O52 85.3(3) . .
O47 W12 O52 73.6(3) . .
O59 W12 O52 80.1(3) . .
O48 W12 Na3 85.1(3) . 2_665
O37 W12 Na3 137.4(3) . 2_665
O49 W12 Na3 127.8(3) . 2_665
O47 W12 Na3 44.6(3) . 2_665
O59 W12 Na3 43.5(3) . 2_665
O52 W12 Na3 86.2(2) . 2_665
O4 Co1 O4 180.000(1) 2_666 .
O4 Co1 O6 94.9(4) 2_666 .
O4 Co1 O6 85.1(4) . .
O4 Co1 O6 85.1(4) 2_666 2_666
O4 Co1 O6 94.9(4) . 2_666
O6 Co1 O6 180.000(2) . 2_666
O4 Co1 O5 95.7(4) 2_666 .
O4 Co1 O5 84.3(4) . .
O6 Co1 O5 86.0(4) . .
O6 Co1 O5 94.0(4) 2_666 .
O4 Co1 O5 84.3(4) 2_666 2_666
O4 Co1 O5 95.7(4) . 2_666
O6 Co1 O5 94.0(4) . 2_666
O6 Co1 O5 86.0(4) 2_666 2_666
O5 Co1 O5 180.000(2) . 2_666
O16 Co2 O11 90.5(4) . .
O16 Co2 O4 170.8(3) . .
O11 Co2 O4 96.9(4) . .
O16 Co2 O6 95.5(4) . .
O11 Co2 O6 171.2(4) . .
O4 Co2 O6 76.6(4) . .
O16 Co2 O7 88.8(4) . .
O11 Co2 O7 93.1(4) . .
O4 Co2 O7 96.3(4) . .
O6 Co2 O7 93.5(4) . .
O16 Co2 O10 92.9(3) . .
O11 Co2 O10 91.9(3) . .
O4 Co2 O10 81.4(3) . .
O6 Co2 O10 81.3(3) . .
O7 Co2 O10 174.7(4) . .
O12 Co3 O13 90.1(3) . .
O12 Co3 O5 171.1(4) . .
O13 Co3 O5 95.9(3) . .
O12 Co3 O4 97.1(3) . .
O13 Co3 O4 169.7(3) . .
O5 Co3 O4 76.2(3) . .
O12 Co3 O8 89.3(4) . .
O13 Co3 O8 93.0(4) . .
O5 Co3 O8 96.9(4) . .
O4 Co3 O8 94.5(4) . .
O12 Co3 O10 91.1(3) . .
O13 Co3 O10 91.3(3) . .
O5 Co3 O10 82.2(3) . .
O4 Co3 O10 81.2(3) . .
O8 Co3 O10 175.7(4) . .
O15 Co4 O14 90.8(4) . .
O15 Co4 O6 94.5(4) . .
O14 Co4 O6 171.9(4) . .
O15 Co4 O5 170.5(3) . .
O14 Co4 O5 96.4(3) . .
O6 Co4 O5 77.7(4) . .
O15 Co4 O9 91.1(4) . .
O14 Co4 O9 90.7(4) . .
O6 Co4 O9 95.3(4) . .
O5 Co4 O9 95.0(4) . .
O15 Co4 O10 92.0(3) . .
O14 Co4 O10 92.2(3) . .
O6 Co4 O10 81.5(3) . .
O5 Co4 O10 81.5(3) . .
O9 Co4 O10 175.7(4) . .
Co1 O4 Co2 98.8(4) . .
Co1 O4 Co3 99.5(4) . .
Co2 O4 Co3 100.6(4) . .
Co1 O5 Co3 99.2(4) . .
Co1 O5 Co4 96.8(4) . .
Co3 O5 Co4 100.2(4) . .
Co1 O6 Co4 98.2(4) . .
Co1 O6 Co2 98.3(4) . .
Co4 O6 Co2 101.1(4) . .
Co3 O8 Na7 109.0(5) . 2_666
P1 O10 Co3 122.6(4) . .
P1 O10 Co2 121.5(4) . .
Co3 O10 Co2 95.1(3) . .
P1 O10 Co4 120.9(4) . .
Co3 O10 Co4 94.8(3) . .
Co2 O10 Co4 94.9(3) . .
W1 O11 Co2 141.1(5) . .
W2 O12 Co3 141.8(5) . .
W3 O13 Co3 142.2(5) . .
W4 O14 Co4 141.5(5) . .
W5 O15 Co4 141.4(5) . .
W6 O16 Co2 141.7(5) . .
P1 O17 W1 127.3(5) . .
P1 O17 W2 126.5(5) . .
W1 O17 W2 91.7(3) . .
P1 O18 W3 127.7(5) . .
P1 O18 W4 127.2(5) . .
W3 O18 W4 91.7(3) . .
P1 O19 W5 127.0(5) . .
P1 O19 W6 127.6(5) . .
W5 O19 W6 91.9(3) . .
W1 O20 Na4 150.5(6) . 1_655
W1 O21 W2 121.5(4) . .
W2 O22 Na5 126.0(5) . 1_655
W2 O22 Na7 106.7(5) . 2_666
Na5 O22 Na7 114.7(5) 1_655 2_666
W2 O23 W3 144.0(5) . .
W3 O24 Na5 144.8(6) . 2_676
W4 O25 W3 122.5(5) . .
W4 O26 Na6 125.7(5) . 1_565
W4 O27 W5 144.9(5) . .
W6 O29 W5 121.8(4) . .
W1 O31 W6 143.2(5) . .
W7 O32 W1 163.6(6) . .
W8 O33 W2 163.4(5) . .
W9 O34 W3 163.5(5) . .
W10 O35 W4 164.1(5) . .
W11 O36 W5 162.3(6) . .
W12 O37 W6 162.9(5) . .
W7 O39 W8 121.2(4) . .
W7 O39 Na8 103.9(5) . 1_655
W8 O39 Na8 103.4(5) . 1_655
W8 O40 Na6 145.3(6) . 1_665
W8 O41 W9 156.3(5) . .
W9 O42 Na4 144.4(6) . 1_665
W9 O43 W10 121.5(5) . .
W11 O45 W10 156.4(5) . .
W11 O46 Na3 151.0(5) . .
W12 O47 W11 120.7(5) . .
W12 O47 Na3 103.6(4) . 2_665
W11 O47 Na3 101.9(4) . 2_665
W12 O49 W7 156.0(6) . .
P2 O50 W7 130.1(5) . .
P2 O50 W8 128.8(5) . .
W7 O50 W8 90.8(3) . .
P2 O51 W9 129.7(5) . .
P2 O51 W10 128.8(5) . .
W9 O51 W10 91.0(3) . .
P2 O52 W12 129.3(5) . .
P2 O52 W11 129.3(5) . .
W12 O52 W11 91.2(3) . .
O63 W13 O54 102.7(4) . .
O63 W13 O59 103.7(5) . .
O54 W13 O59 90.2(4) . .
O63 W13 O60 99.2(5) . .
O54 W13 O60 88.7(4) . .
O59 W13 O60 156.7(4) . .
O63 W13 O62 100.3(4) . .
O54 W13 O62 157.0(4) . .
O59 W13 O62 86.1(4) . .
O60 W13 O62 85.8(4) . .
O63 W13 O53 169.2(4) . .
O54 W13 O53 84.2(3) . .
O59 W13 O53 84.4(3) . .
O60 W13 O53 72.4(3) . .
O62 W13 O53 72.8(3) . .
O63 W13 Na3 92.1(4) . 2_665
O54 W13 Na3 133.1(3) . 2_665
O59 W13 Na3 42.9(3) . 2_665
O60 W13 Na3 132.9(3) . 2_665
O62 W13 Na3 47.1(3) . 2_665
O53 W13 Na3 89.0(2) . 2_665
O63 W13 Na8 88.8(4) . 1_655
O54 W13 Na8 43.8(4) . 1_655
O59 W13 Na8 134.0(4) . 1_655
O60 W13 Na8 49.8(4) . 1_655
O62 W13 Na8 135.6(4) . 1_655
O53 W13 Na8 90.7(3) . 1_655
Na3 W13 Na8 176.9(3) 2_665 1_655
O64 W14 O56 103.9(5) . .
O64 W14 O55 104.7(5) . .
O56 W14 O55 90.4(4) . .
O64 W14 O61 98.4(5) . .
O56 W14 O61 89.1(4) . .
O55 W14 O61 156.4(4) . .
O64 W14 O60 99.2(5) . .
O56 W14 O60 156.6(4) . .
O55 W14 O60 87.4(4) . .
O61 W14 O60 83.8(4) . .
O64 W14 O53 167.7(4) . .
O56 W14 O53 84.1(3) . .
O55 W14 O53 84.4(3) . .
O61 W14 O53 72.1(3) . .
O60 W14 O53 72.5(3) . .
O64 W14 Na8 90.5(4) . 1_655
O56 W14 Na8 133.0(4) . 1_655
O55 W14 Na8 42.6(4) . 1_655
O61 W14 Na8 133.4(4) . 1_655
O60 W14 Na8 49.6(4) . 1_655
O53 W14 Na8 90.7(3) . 1_655
O65 W15 O57 102.5(5) . .
O65 W15 O58 103.4(4) . .
O57 W15 O58 90.1(4) . .
O65 W15 O61 98.6(5) . .
O57 W15 O61 88.3(4) . .
O58 W15 O61 157.7(4) . .
O65 W15 O62 99.4(5) . .
O57 W15 O62 157.9(4) . .
O58 W15 O62 87.2(4) . .
O61 W15 O62 85.9(4) . .
O65 W15 O53 168.4(4) . .
O57 W15 O53 84.4(3) . .
O58 W15 O53 85.7(3) . .
O61 W15 O53 72.0(4) . .
O62 W15 O53 73.6(3) . .
O65 W15 Na3 91.3(4) . 2_665
O57 W15 Na3 132.7(3) . 2_665
O58 W15 Na3 42.6(3) . 2_665
O61 W15 Na3 134.4(3) . 2_665
O62 W15 Na3 48.5(3) . 2_665
O53 W15 Na3 90.7(2) . 2_665
P2 O53 W14 124.1(5) . .
P2 O53 W15 123.8(4) . .
W14 O53 W15 92.1(3) . .
P2 O53 W13 123.5(5) . .
W14 O53 W13 92.2(3) . .
W15 O53 W13 91.7(3) . .
W13 O54 W7 148.8(5) . .
W13 O54 Na8 106.5(5) . 1_655
W7 O54 Na8 102.7(5) . 1_655
W14 O55 W8 147.1(5) . .
W14 O55 Na8 107.8(5) . 1_655
W8 O55 Na8 103.1(5) . 1_655
W14 O56 W9 149.1(5) . .
W15 O57 W10 148.0(5) . .
W15 O58 W11 147.1(5) . .
W15 O58 Na3 106.0(4) . 2_665
W11 O58 Na3 103.8(4) . 2_665
W13 O59 W12 147.7(5) . .
W13 O59 Na3 106.7(4) . 2_665
W12 O59 Na3 103.1(4) . 2_665
W13 O60 W14 122.8(5) . .
W13 O60 Na8 97.8(5) . 1_655
W14 O60 Na8 97.8(5) . 1_655
W15 O61 W14 123.7(5) . .
W15 O62 W13 121.9(5) . .
W15 O62 Na3 97.9(4) . 2_665
W13 O62 Na3 99.5(4) . 2_665
O15W Na1 O14W 41.5(8) . .
O15W Na1 Na3 115.0(7) . .
O14W Na1 Na3 96.2(5) . .
O13W Na2 Na4 151.1(6) . 1_655
O13W Na2 W14B 52.6(5) . 1_545
Na4 Na2 W14B 103.3(3) 1_655 1_545
W15B Na3 O8W 113.9(6) 2_665 .
W15B Na3 O6W 88.3(4) 2_665 .
O8W Na3 O6W 92.0(6) . .
W15B Na3 O46 154.4(4) 2_665 .
O8W Na3 O46 91.3(6) . .
O6W Na3 O46 86.3(4) . .
W15B Na3 O58 48.7(3) 2_665 2_665
O8W Na3 O58 161.5(5) . 2_665
O6W Na3 O58 93.4(4) . 2_665
O46 Na3 O58 106.6(4) . 2_665
W15B Na3 O59 53.9(3) 2_665 2_665
O8W Na3 O59 86.2(5) . 2_665
O6W Na3 O59 136.6(4) . 2_665
O46 Na3 O59 137.1(4) . 2_665
O58 Na3 O59 77.7(3) 2_665 2_665
W15B Na3 O47 91.3(4) 2_665 2_665
O8W Na3 O47 116.5(6) . 2_665
O6W Na3 O47 148.6(4) . 2_665
O46 Na3 O47 80.6(3) . 2_665
O58 Na3 O47 63.8(3) 2_665 2_665
O59 Na3 O47 62.7(3) 2_665 2_665
W15B Na3 O62 16.9(3) 2_665 2_665
O8W Na3 O62 101.7(6) . 2_665
O6W Na3 O62 76.6(4) . 2_665
O46 Na3 O62 158.7(4) . 2_665
O58 Na3 O62 62.6(3) 2_665 2_665
O59 Na3 O62 61.4(3) 2_665 2_665
O47 Na3 O62 107.6(3) 2_665 2_665
W15B Na3 W15 25.4(2) 2_665 2_665
O8W Na3 W15 135.0(5) . 2_665
O6W Na3 W15 75.6(3) . 2_665
O46 Na3 W15 129.7(3) . 2_665
O58 Na3 W15 31.4(2) 2_665 2_665
O59 Na3 W15 75.4(2) 2_665 2_665
O47 Na3 W15 91.0(2) 2_665 2_665
O62 Na3 W15 33.6(2) 2_665 2_665
W15B Na3 W11 75.7(3) 2_665 2_665
O8W Na3 W11 149.2(5) . 2_665
O6W Na3 W11 118.1(4) . 2_665
O46 Na3 W11 84.8(3) . 2_665
O58 Na3 W11 33.8(2) 2_665 2_665
O59 Na3 W11 76.3(2) 2_665 2_665
O47 Na3 W11 32.7(2) 2_665 2_665
O62 Na3 W11 92.0(3) 2_665 2_665
W15 Na3 W11 64.71(9) 2_665 2_665
W15B Na3 W13 33.0(2) 2_665 2_665
O8W Na3 W13 85.4(5) . 2_665
O6W Na3 W13 106.2(4) . 2_665
O46 Na3 W13 167.2(3) . 2_665
O58 Na3 W13 76.2(2) 2_665 2_665
O59 Na3 W13 30.4(2) 2_665 2_665
O47 Na3 W13 89.8(2) 2_665 2_665
O62 Na3 W13 33.4(2) 2_665 2_665
W15 Na3 W13 58.44(9) 2_665 2_665
W11 Na3 W13 91.68(12) 2_665 2_665
W15B Na3 W12 78.5(3) 2_665 2_665
O8W Na3 W12 95.1(5) . 2_665
O6W Na3 W12 166.7(4) . 2_665
O46 Na3 W12 104.7(3) . 2_665
O58 Na3 W12 76.4(2) 2_665 2_665
O59 Na3 W12 33.4(2) 2_665 2_665
O47 Na3 W12 31.9(2) 2_665 2_665
O62 Na3 W12 90.9(2) 2_665 2_665
W15 Na3 W12 91.41(12) 2_665 2_665
W11 Na3 W12 56.86(8) 2_665 2_665
W13 Na3 W12 63.36(9) 2_665 2_665
O20 Na4 O42 94.8(5) 1_455 1_445
O20 Na4 O7W 67.9(5) 1_455 .
O42 Na4 O7W 66.4(5) 1_445 .
O20 Na4 Na2 90.2(5) 1_455 1_455
O42 Na4 Na2 69.7(4) 1_445 1_455
O7W Na4 Na2 128.2(5) . 1_455
O20 Na4 W1 13.5(3) 1_455 1_455
O42 Na4 W1 94.1(4) 1_445 1_455
O7W Na4 W1 79.7(4) . 1_455
Na2 Na4 W1 77.4(3) 1_455 1_455
O20 Na4 W9 110.6(4) 1_455 1_445
O42 Na4 W9 16.0(3) 1_445 1_445
O7W Na4 W9 76.3(4) . 1_445
Na2 Na4 W9 68.4(2) 1_455 1_445
W1 Na4 W9 108.8(2) 1_455 1_445
O24 Na5 O16W 83.9(9) 2_676 .
O24 Na5 O22 81.0(4) 2_676 1_455
O16W Na5 O22 91.8(9) . 1_455
O24 Na5 O5W 172.2(7) 2_676 .
O16W Na5 O5W 88.4(9) . .
O22 Na5 O5W 98.0(5) 1_455 .
O24 Na5 O12W 87.0(7) 2_676 .
O16W Na5 O12W 91.5(10) . .
O22 Na5 O12W 167.2(8) 1_455 .
O5W Na5 O12W 94.5(8) . .
O24 Na5 W2 102.3(4) 2_676 1_455
O16W Na5 W2 87.6(8) . 1_455
O22 Na5 W2 22.2(3) 1_455 1_455
O5W Na5 W2 76.0(3) . 1_455
O12W Na5 W2 170.5(7) . 1_455
O9W Na6 O11W 172.6(11) . .
O9W Na6 O40 87.3(6) . 1_445
O11W Na6 O40 88.2(11) . 1_445
O9W Na6 O10W 95.7(10) . .
O11W Na6 O10W 90.0(10) . .
O40 Na6 O10W 87.1(6) 1_445 .
O9W Na6 O26 83.6(7) . 1_545
O11W Na6 O26 90.4(8) . 1_545
O40 Na6 O26 88.0(5) 1_445 1_545
O10W Na6 O26 175.1(7) . 1_545
O9W Na6 O4W 97.5(7) . .
O11W Na6 O4W 87.7(11) . .
O40 Na6 O4W 172.4(6) 1_445 .
O10W Na6 O4W 86.6(6) . .
O26 Na6 O4W 98.3(5) 1_545 .
O9W Na6 W4 89.8(6) . 1_545
O11W Na6 W4 86.2(7) . 1_545
O40 Na6 W4 109.5(4) 1_445 1_545
O10W Na6 W4 162.8(6) . 1_545
O26 Na6 W4 22.1(2) 1_545 1_545
O4W Na6 W4 76.5(3) . 1_545
O9W Na6 Na8 26.1(6) . 1_545
O11W Na6 Na8 146.6(10) . 1_545
O40 Na6 Na8 68.4(4) 1_445 1_545
O10W Na6 Na8 111.3(9) . 1_545
O26 Na6 Na8 66.3(4) 1_545 1_545
O4W Na6 Na8 118.0(5) . 1_545
W4 Na6 Na8 80.1(3) 1_545 1_545
O7W Na7 O8 89.8(5) . 2_666
O7W Na7 O22 99.5(6) . 2_666
O8 Na7 O22 107.8(4) 2_666 2_666
O3W Na8 W13B 133.4(8) . 1_455
O3W Na8 O9W 102.8(8) . 1_565
W13B Na8 O9W 123.8(9) 1_455 1_565
O3W Na8 O55 149.3(8) . 1_455
W13B Na8 O55 47.8(4) 1_455 1_455
O9W Na8 O55 85.6(7) 1_565 1_455
O3W Na8 O54 88.9(6) . 1_455
W13B Na8 O54 49.2(4) 1_455 1_455
O9W Na8 O54 154.7(9) 1_565 1_455
O55 Na8 O54 73.6(5) 1_455 1_455
O3W Na8 O39 88.3(6) . 1_455
W13B Na8 O39 87.0(6) 1_455 1_455
O9W Na8 O39 96.6(7) 1_565 1_455
O55 Na8 O39 61.2(4) 1_455 1_455
O54 Na8 O39 60.9(4) 1_455 1_455
O3W Na8 O60 131.7(7) . 1_455
W13B Na8 O60 16.3(3) 1_455 1_455
O9W Na8 O60 121.6(8) 1_565 1_455
O55 Na8 O60 59.4(5) 1_455 1_455
O54 Na8 O60 59.2(5) 1_455 1_455
O39 Na8 O60 103.2(6) 1_455 1_455
O3W Na8 W13 104.2(6) . 1_455
W13B Na8 W13 29.3(3) 1_455 1_455
O9W Na8 W13 152.8(8) 1_565 1_455
O55 Na8 W13 72.6(4) 1_455 1_455
O54 Na8 W13 29.7(3) 1_455 1_455
O39 Na8 W13 87.1(5) 1_455 1_455
O60 Na8 W13 32.4(3) 1_455 1_455
O3W Na8 W14 160.7(7) . 1_455
W13B Na8 W14 27.6(3) 1_455 1_455
O9W Na8 W14 96.3(7) 1_565 1_455
O55 Na8 W14 29.6(3) 1_455 1_455
O54 Na8 W14 72.6(4) 1_455 1_455
O39 Na8 W14 87.2(5) 1_455 1_455
O60 Na8 W14 32.6(3) 1_455 1_455
W13 Na8 W14 56.9(3) 1_455 1_455
O3W Na8 W8 118.1(6) . 1_455
W13B Na8 W8 73.8(5) 1_455 1_455
O9W Na8 W8 81.1(6) 1_565 1_455
O55 Na8 W8 33.2(3) 1_455 1_455
O54 Na8 W8 73.6(4) 1_455 1_455
O39 Na8 W8 31.3(3) 1_455 1_455
O60 Na8 W8 88.6(5) 1_455 1_455
W13 Na8 W8 88.8(4) 1_455 1_455
W14 Na8 W8 62.4(3) 1_455 1_455
O3W Na8 W7 78.0(5) . 1_455
W13B Na8 W7 74.4(5) 1_455 1_455
O9W Na8 W7 127.4(7) 1_565 1_455
O55 Na8 W7 73.6(4) 1_455 1_455
O54 Na8 W7 32.9(3) 1_455 1_455
O39 Na8 W7 31.1(3) 1_455 1_455
O60 Na8 W7 88.3(5) 1_455 1_455
W13 Na8 W7 62.3(3) 1_455 1_455
W14 Na8 W7 88.6(4) 1_455 1_455
W8 Na8 W7 55.3(2) 1_455 1_455
O3W Na8 Na6 98.1(6) . 1_565
W13B Na8 Na6 124.1(6) 1_455 1_565
O9W Na8 Na6 24.8(5) 1_565 1_565
O55 Na8 Na6 77.2(4) 1_455 1_565
O54 Na8 Na6 132.2(6) 1_455 1_565
O39 Na8 Na6 72.1(4) 1_455 1_565
O60 Na8 Na6 130.2(6) 1_455 1_565
W13 Na8 Na6 149.0(5) 1_455 1_565
W14 Na8 Na6 98.3(4) 1_455 1_565
W8 Na8 Na6 61.4(3) 1_455 1_565
W7 Na8 Na6 102.6(4) 1_455 1_565
O6W Na9 O14W 156.5(8) . .
O6W Na9 W15B 68.6(5) . 2_665
O14W Na9 W15B 89.3(6) . 2_665
O6W Na9 Na3 39.5(4) . .
O14W Na9 Na3 117.0(6) . .
W15B Na9 Na3 35.1(2) 2_665 .
Na9 O6W Na3 102.1(6) . .
Na4 O7W Na7 118.9(8) . .
Na6 O9W Na8 129.1(10) . 1_545
Na9 O14W Na1 45.8(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
P1 O18 1.530(9) .
P1 O17 1.529(8) .
P1 O19 1.539(9) .
P1 O10 1.590(8) .
P2 O50 1.524(9) .
P2 O51 1.526(9) .
P2 O52 1.536(9) .
P2 O53 1.593(9) .
W1 O20 1.732(8) .
W1 O11 1.774(8) .
W1 O31 1.895(9) .
W1 O21 1.936(9) .
W1 O32 2.090(9) .
W1 O17 2.349(8) .
W1 Na4 3.651(9) 1_655
W2 O22 1.733(9) .
W2 O12 1.786(8) .
W2 O23 1.892(9) .
W2 O21 1.935(8) .
W2 O33 2.093(9) .
W2 O17 2.360(8) .
W2 Na5 3.703(9) 1_655
W3 O24 1.727(9) .
W3 O13 1.768(8) .
W3 O23 1.904(8) .
W3 O25 1.930(8) .
W3 O34 2.100(9) .
W3 O18 2.343(9) .
W4 O26 1.720(8) .
W4 O14 1.764(8) .
W4 O27 1.895(9) .
W4 O25 1.923(9) .
W4 O35 2.081(9) .
W4 O18 2.366(8) .
W4 Na6 3.720(9) 1_565
W5 O28 1.740(9) .
W5 O15 1.761(9) .
W5 O27 1.897(9) .
W5 O29 1.947(9) .
W5 O36 2.087(9) .
W5 O19 2.336(8) .
W6 O30 1.716(9) .
W6 O16 1.776(9) .
W6 O29 1.915(8) .
W6 O31 1.918(9) .
W6 O37 2.080(9) .
W6 O19 2.358(8) .
W7 O38 1.722(8) .
W7 O32 1.794(9) .
W7 O49 1.884(10) .
W7 O39 1.924(9) .
W7 O54 2.015(9) .
W7 O50 2.345(8) .
W7 Na8 3.618(15) 1_655
W8 O40 1.717(9) .
W8 O33 1.793(9) .
W8 O41 1.884(9) .
W8 O39 1.928(9) .
W8 O55 2.027(8) .
W8 O50 2.369(9) .
W8 Na8 3.610(16) 1_655
W9 O42 1.732(9) .
W9 O34 1.788(9) .
W9 O41 1.886(9) .
W9 O43 1.911(8) .
W9 O56 2.012(9) .
W9 O51 2.350(8) .
W9 Na4 3.653(9) 1_665
W10 O44 1.725(9) .
W10 O35 1.797(9) .
W10 O45 1.896(9) .
W10 O43 1.935(9) .
W10 O57 2.013(9) .
W10 O51 2.358(8) .
W11 O46 1.721(8) .
W11 O36 1.793(9) .
W11 O45 1.874(9) .
W11 O47 1.946(8) .
W11 O58 2.020(8) .
W11 O52 2.365(8) .
W11 Na3 3.523(5) 2_665
W12 O48 1.717(9) .
W12 O37 1.802(9) .
W12 O49 1.882(9) .
W12 O47 1.929(8) .
W12 O59 2.005(9) .
W12 O52 2.349(8) .
W12 Na3 3.551(5) 2_665
Co1 O4 1.912(9) 2_666
Co1 O4 1.912(9) .
Co1 O6 1.913(9) .
Co1 O6 1.913(9) 2_666
Co1 O5 1.931(9) .
Co1 O5 1.931(9) 2_666
Co2 O16 2.011(9) .
Co2 O11 2.011(8) .
Co2 O4 2.080(9) .
Co2 O6 2.093(8) .
Co2 O7 2.131(10) .
Co2 O10 2.179(8) .
Co3 O12 2.012(8) .
Co3 O13 2.026(8) .
Co3 O5 2.085(9) .
Co3 O4 2.094(9) .
Co3 O8 2.118(11) .
Co3 O10 2.174(8) .
Co4 O15 2.010(9) .
Co4 O14 2.015(8) .
Co4 O6 2.077(9) .
Co4 O5 2.102(9) .
Co4 O9 2.108(10) .
Co4 O10 2.189(8) .
O8 Na7 2.951(18) 2_666
O20 Na4 2.042(12) 1_655
O22 Na5 2.408(13) 1_655
O22 Na7 2.944(15) 2_666
O24 Na5 2.279(12) 2_676
O26 Na6 2.445(13) 1_565
O39 Na8 2.637(18) 1_655
O40 Na6 2.356(13) 1_665
O42 Na4 2.104(13) 1_665
O46 Na3 2.381(10) .
O47 Na3 2.563(11) 2_665
W13 O63 1.721(10) .
W13 O54 1.857(9) .
W13 O59 1.869(9) .
W13 O60 1.942(10) .
W13 O62 1.974(9) .
W13 O53 2.387(9) .
W13 Na3 3.535(5) 2_665
W13 Na8 3.594(17) 1_655
W14 O64 1.739(10) .
W14 O56 1.859(9) .
W14 O55 1.869(8) .
W14 O61 1.944(10) .
W14 O60 1.962(10) .
W14 O53 2.370(9) .
W14 Na8 3.605(17) 1_655
W15 O65 1.709(10) .
W15 O57 1.874(9) .
W15 O58 1.883(8) .
W15 O61 1.934(9) .
W15 O62 1.940(10) .
W15 O53 2.379(8) .
W15 Na3 3.472(6) 2_665
O54 Na8 2.596(18) 1_655
O55 Na8 2.564(18) 1_655
O58 Na3 2.444(10) 2_665
O59 Na3 2.511(10) 2_665
O60 Na8 2.77(2) 1_655
O62 Na3 2.626(11) 2_665
Na1 O15W 2.40(3) .
Na1 O14W 2.98(3) .
Na1 Na3 3.968(7) .
Na2 O13W 2.41(2) .
Na2 Na4 3.157(14) 1_655
Na2 W14B 3.702(10) 1_545
Na3 W15B 2.097(10) 2_665
Na3 O8W 2.237(15) .
Na3 O6W 2.370(14) .
Na3 O58 2.444(10) 2_665
Na3 O59 2.511(10) 2_665
Na3 O47 2.563(11) 2_665
Na3 O62 2.626(11) 2_665
Na3 W15 3.472(6) 2_665
Na3 W11 3.523(5) 2_665
Na3 W13 3.535(5) 2_665
Na3 W12 3.551(5) 2_665
Na4 O20 2.042(12) 1_455
Na4 O42 2.104(13) 1_445
Na4 O7W 2.23(2) .
Na4 Na2 3.157(14) 1_455
Na4 W1 3.651(9) 1_455
Na4 W9 3.653(9) 1_445
Na5 O24 2.279(12) 2_676
Na5 O16W 2.36(3) .
Na5 O22 2.408(13) 1_455
Na5 O5W 2.56(2) .
Na5 O12W 2.61(3) .
Na5 W2 3.703(9) 1_455
Na6 O9W 2.15(2) .
Na6 O11W 2.37(3) .
Na6 O40 2.356(13) 1_445
Na6 O10W 2.41(2) .
Na6 O26 2.445(13) 1_545
Na6 O4W 2.499(17) .
Na6 W4 3.720(9) 1_545
Na6 Na8 3.98(2) 1_545
Na7 O7W 2.672(19) .
Na7 O8 2.951(18) 2_666
Na7 O22 2.944(15) 2_666
Na8 O3W 2.187(19) .
Na8 W13B 2.260(19) 1_455
Na8 O9W 2.26(3) 1_565
Na8 O55 2.564(18) 1_455
Na8 O54 2.596(18) 1_455
Na8 O39 2.637(18) 1_455
Na8 O60 2.77(2) 1_455
Na8 W13 3.594(17) 1_455
Na8 W14 3.605(17) 1_455
Na8 W8 3.610(16) 1_455
Na8 W7 3.618(15) 1_455
Na8 Na6 3.98(2) 1_565
Na9 O6W 2.317(18) .
Na9 O14W 2.42(3) .
Na9 W15B 3.098(15) 2_665
O9W Na8 2.26(3) 1_545
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 0.500 27 13 ' '
2 0.500 0.000 0.000 127 55 ' '
