#------------------------------------------------------------------------------
#$Date: 2019-12-14 02:20:23 +0200 (Sat, 14 Dec 2019) $
#$Revision: 245122 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/37/4133777.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_4133777
loop_
_publ_author_name
'Chen, Linfeng'
'San, Khin A.'
'Turo, Michael J.'
'Gembicky, Milan'
'Fereidouni, Shelir'
'Kalaj, Mark'
'Schimpf, Alina M.'
_publ_section_title
;
 Tunable Metal Oxide Frameworks via Coordination Assembly of
 Preyssler-Type Molecular Clusters.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.9b10277
_journal_year                    2019
_chemical_formula_moiety
'0.13(Cu24.3 K26 Na11.62 O1027.77 P40 W240), 5(O)'
_chemical_formula_sum            'Cu3.04 K3.25 Na1.45 O133.47 P5 W30'
_chemical_formula_weight         8159.28
_space_group_crystal_system      orthorhombic
_space_group_IT_number           74
_space_group_name_Hall           '-I 2b 2'
_space_group_name_H-M_alt        'I m m a'
_audit_creation_date             2019-08-07
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   52.548(3)
_cell_length_b                   21.6349(12)
_cell_length_c                   25.8226(16)
_cell_measurement_reflns_used    7714
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.28
_cell_measurement_theta_min      2.63
_cell_volume                     29357(3)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 v2013.6-2 (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX CCD'
_diffrn_detector_area_resol_mean 8.0
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker X8 APEX'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0807
_diffrn_reflns_av_unetI/netI     0.0484
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       65
_diffrn_reflns_limit_h_min       -64
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            116493
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         26.703
_diffrn_reflns_theta_min         1.228
_diffrn_source                   'sealed tube'
_diffrn_source_type              fine-focus
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    24.081
_exptl_absorpt_correction_T_max  0.2594
_exptl_absorpt_correction_T_min  0.1470
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1538 before and 0.0707 after correction. The Ratio of minimum to maximum transmission is 0.5667. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            'light blue'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    3.692
_exptl_crystal_description       octahedral
_exptl_crystal_F_000             28228
_exptl_crystal_size_max          0.062
_exptl_crystal_size_mid          0.041
_exptl_crystal_size_min          0.018
_refine_diff_density_max         3.768
_refine_diff_density_min         -3.800
_refine_diff_density_rms         0.591
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1063
_refine_ls_number_reflns         15619
_refine_ls_number_restraints     1977
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.1231
_refine_ls_R_factor_gt           0.0881
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0796P)²+10510.1777P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2074
_refine_ls_wR_factor_ref         0.2422
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11390
_reflns_number_total             15619
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja9b10277_si_005.cif
_cod_data_source_block           CuImma
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               4133777
_shelx_shelxl_version_number     2016/6
_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.
;
_shelx_estimated_absorpt_t_max   0.632
_shelx_estimated_absorpt_t_min   0.362
_olex2_refinement_description
;
1. Uiso/Uaniso restraints and constraints
Uanis(O36) \\sim Ueq, Uanis(O40) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O79) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(Cu4A) = Uanis(Cu4B)
Uanis(Cu1) = Uanis(Cu5A)
Uanis(Cu3) = Uanis(Cu1)
Uanis(O43) = Uanis(O2BA) = Uanis(Cu4B) = Uanis(Cu4A)
Uanis(O81) = Uanis(O0CA)
2. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
3. Others
 Sof(Cu4A)=0.25*(1-FVAR(2))
 Sof(Cu4B)=0.25*FVAR(2)
 Fixed Sof: W14(0.5) W14B(0.5) W15(0.5) W15B(0.5) W16(0.5) Cu3(0.225)
 Cu2(0.25) Cu5B(0.15) K0AA(0.375) K2B(0.25) P4(0.25) P4B(0.25) P5(0.25)
 P5B(0.25) P6(0.25) Na1(0.25) Na2(0.25) O0CA(0.25) O2BA(0.25) O4(0.125)
 O39(0.5) O40(0.5) O41(0.5) O42(0.5) O43(0.25) O44(0.5) O69(0.5) O70(0.5)
 O71(0.5) O72(0.5) O73(0.5) O74(0.5) O75(0.5) O76(0.5) O79(0.5) O81(0.25)
 O82(0.5) O83(0.5) O84(0.5) O85(0.5) O86(0.5) O87(0.5) O0AA(0.5) O1AA(0.5)
 O4AA(0.5) O3AA(0.5) O5AA(0.25) O6AA(0.5) O3(0.25) O8AA(0.5) O9AA(0.25)
 O0BA(0.5) O3BA(0.25) O4BA(0.1)
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y+1/2, z'
'-x, y+1/2, -z'
'x, -y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1, z+1/2'
'-x+1/2, y+1, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x, y-1/2, -z'
'x, -y-1/2, z'
'-x, y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y, -z+1/2'
'x+1/2, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'
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
W1 W 0.53652(3) 0.32657(5) 0.50907(4) 0.0421(3) Uani 1 1 d . U . . .
W2 W 0.53592(2) 0.40642(4) 0.38453(4) 0.0274(2) Uani 1 1 d . U . A 2
W3 W 0.59496(2) 0.32646(5) 0.42444(5) 0.0410(3) Uani 1 1 d . U . . .
W4 W 0.55760(2) 0.40647(4) 0.24822(4) 0.0284(2) Uani 1 1 d . U . . .
W5 W 0.61715(2) 0.32654(5) 0.28630(6) 0.0420(3) Uani 1 1 d . U . . .
W6 W 0.59500(3) 0.32663(5) 0.14918(5) 0.0430(3) Uani 1 1 d . U . . .
W7 W 0.53621(3) 0.32664(5) 0.06336(5) 0.0469(3) Uani 1 1 d . U . . .
W8 W 0.500000 0.40777(6) 0.16324(6) 0.0306(3) Uani 1 2 d S TU P A .
W9 W 0.63515(2) 0.67357(5) 0.29657(7) 0.0499(4) Uani 1 1 d . U . . .
W10 W 0.64320(3) 0.67352(5) 0.15267(6) 0.0499(4) Uani 1 1 d . U . . .
W11 W 0.69209(3) 0.67342(5) 0.04562(5) 0.0513(4) Uani 1 1 d . U . . .
W12 W 0.76325(3) 0.67350(6) 0.01752(5) 0.0532(4) Uani 1 1 d . U . . .
W13 W 0.82913(3) 0.67328(6) 0.07764(6) 0.0519(4) Uani 1 1 d . U . . .
W14 W 0.80262(5) 0.59361(9) 0.19130(9) 0.0324(5) Uani 0.5 1 d . U . B 1
W14B W 0.77517(5) 0.59301(10) 0.13910(10) 0.0335(5) Uani 0.5 1 d . U . B 2
W15 W 0.73768(5) 0.59354(10) 0.13128(10) 0.0338(5) Uani 0.5 1 d . U . B 1
W15B W 0.70476(5) 0.59317(9) 0.16647(9) 0.0306(4) Uani 0.5 1 d . U . B 2
W16 W 0.68955(5) 0.59336(9) 0.23668(9) 0.0339(5) Uani 0.5 1 d . U . B 1
Cu1 Cu 0.58632(16) 0.5557(4) 0.2775(4) 0.0618(15) Uani 0.551(5) 1 d . U . C 1
Cu5A Cu 0.6257(9) 0.497(2) 0.206(2) 0.062(2) Uani 0.093(11) 1 d . U . B 2
Cu3 Cu 0.6279(4) 0.4414(9) 0.5100(9) 0.062(2) Uani 0.225 1 d . U . . .
Cu4A Cu 0.6642(9) 0.441(2) 0.263(2) 0.050(3) Uani 0.085(7) 1 d . U . B 2
Cu4B Cu 0.6684(5) 0.4455(11) 0.3023(11) 0.050(3) Uani 0.165(7) 1 d . U . B 1
Cu2 Cu 0.7520(5) 0.4412(12) 0.0793(12) 0.104(9) Uani 0.25 1 d . U . B .
Cu5B Cu 0.6756(8) 0.3699(14) 0.153(2) 0.089(8) Uani 0.15 1 d . U . . .
K0AA K 0.8970(5) 0.750000 0.0622(12) 0.116(7) Uani 0.75 2 d S TU P . .
K2 K 0.6110(2) 0.500000 0.000000 0.064(3) Uani 1 2 d S TU P . .
K2B K 0.6582(7) 0.4999(16) 0.0743(14) 0.069(5) Uani 0.25 1 d . U . B 2
K4 K 0.500000 0.4319(8) 0.5971(7) 0.105(6) Uani 1 2 d S TU P D 1
P1 P 0.53911(17) 0.250000 0.3943(3) 0.0233(15) Uani 1 2 d S TU P A .
P2 P 0.56336(18) 0.250000 0.2455(4) 0.0238(15) Uani 1 2 d S TU P A .
P3 P 0.500000 0.250000 0.1537(5) 0.027(2) Uani 1 4 d S TU P . .
P4 P 0.6842(4) 0.750000 0.2357(8) 0.027(3) Uani 0.5 2 d S TU P B 1
P4B P 0.7007(4) 0.750000 0.1590(8) 0.030(3) Uani 0.5 2 d S TU P B 2
P5 P 0.7365(4) 0.750000 0.1203(7) 0.030(3) Uani 0.5 2 d S TU P B 1
P5B P 0.7770(4) 0.750000 0.1295(8) 0.030(3) Uani 0.5 2 d S TU P B 2
P6 P 0.8076(4) 0.750000 0.1852(8) 0.028(3) Uani 0.5 2 d S TU P B 1
Na1 Na 0.500000 0.3226(11) 0.2869(10) 0.023(2) Uani 0.5 2 d S TU P A .
Na2 Na 0.750000 0.6772(11) 0.250000 0.023(2) Uani 0.5 2 d S TU P . .
O0CA O 0.648(2) 0.470(5) 0.030(4) 0.069(7) Uani 0.25 1 d . U . B 2
O1 O 0.5415(6) 0.250000 0.5452(10) 0.044(4) Uani 1 2 d S TU P D .
O1BA O 0.4767(5) 0.250000 0.1168(9) 0.029(5) Uani 1 2 d S TU P . .
O2 O 0.500000 0.3214(12) 0.5196(9) 0.038(3) Uani 1 2 d S TU P D .
O2BA O 0.6917(17) 0.413(4) 0.299(4) 0.050(3) Uani 0.25 1 d . U . . .
O2AA O 0.5430(5) 0.3790(10) 0.5574(8) 0.049(4) Uani 1 1 d . U . . .
O4 O 0.500000 0.500000 0.500000 0.041(18) Uiso 0.5 4 d S TU P . .
O5 O 0.5721(4) 0.3220(8) 0.4832(7) 0.036(2) Uani 1 1 d . U . . .
O6 O 0.5303(4) 0.3818(8) 0.4549(7) 0.035(3) Uani 1 1 d . U . . .
O7 O 0.5316(5) 0.250000 0.4523(9) 0.029(3) Uani 1 2 d S TU P A .
O8 O 0.5300(3) 0.3082(7) 0.3692(7) 0.029(2) Uani 1 1 d . U . . .
O9 O 0.500000 0.4117(11) 0.3734(10) 0.030(3) Uani 1 2 d S TU P A 2
O10 O 0.5689(5) 0.250000 0.3975(10) 0.028(3) Uani 1 2 d S TU P A .
O11 O 0.5704(4) 0.3799(8) 0.3962(7) 0.034(3) Uani 1 1 d . U . . .
O12 O 0.5408(4) 0.4840(8) 0.3959(7) 0.034(3) Uani 1 1 d . U . . .
O13 O 0.5412(3) 0.4094(8) 0.3127(7) 0.032(2) Uani 1 1 d . U . . .
O14 O 0.6105(6) 0.250000 0.4466(12) 0.043(4) Uani 1 2 d S TU P . .
O15 O 0.6164(4) 0.3773(9) 0.4515(9) 0.045(4) Uani 1 1 d . U . . .
O16 O 0.6116(3) 0.3207(8) 0.3591(8) 0.033(2) Uani 1 1 d . U . . .
O17 O 0.6358(5) 0.250000 0.2873(12) 0.040(3) Uani 1 2 d S TU P . .
O18 O 0.5876(4) 0.250000 0.2787(9) 0.025(3) Uani 1 2 d S TU P . .
O19 O 0.6422(4) 0.3773(10) 0.2897(9) 0.049(3) Uani 1 1 d . U . . .
O20 O 0.6158(3) 0.3223(8) 0.2109(8) 0.034(2) Uani 1 1 d . U . . .
O21 O 0.5889(3) 0.3799(8) 0.2828(7) 0.032(2) Uani 1 1 d . U . . .
O22 O 0.5656(4) 0.4834(8) 0.2446(9) 0.046(3) Uani 1 1 d . U . . .
O23 O 0.5254(3) 0.4114(8) 0.2162(7) 0.030(2) Uani 1 1 d . U . . .
O24 O 0.5744(3) 0.3804(8) 0.1864(7) 0.034(3) Uani 1 1 d . U . . .
O25 O 0.6147(4) 0.3779(9) 0.1179(8) 0.046(4) Uani 1 1 d . U . . .
O26 O 0.6101(6) 0.250000 0.1265(11) 0.041(4) Uani 1 2 d S TU P . .
O27 O 0.5735(4) 0.250000 0.1898(10) 0.027(3) Uani 1 2 d S TU P . .
O28 O 0.5486(3) 0.3084(7) 0.2545(7) 0.028(2) Uani 1 1 d . U . . .
O29 O 0.5251(4) 0.3805(8) 0.1161(7) 0.035(3) Uani 1 1 d . U . . .
O30 O 0.5693(4) 0.3218(8) 0.0981(8) 0.041(3) Uani 1 1 d . U . . .
O31 O 0.5462(5) 0.3774(9) 0.0161(8) 0.048(4) Uani 1 1 d . U . . .
O32 O 0.5420(7) 0.250000 0.0279(12) 0.051(4) Uani 1 2 d S TU P . .
O33 O 0.500000 0.3204(13) 0.0422(10) 0.043(4) Uani 1 2 d S TU P . .
O34 O 0.500000 0.4849(11) 0.1477(10) 0.037(5) Uani 1 2 d S TU P . .
O35 O 0.500000 0.3077(10) 0.1855(9) 0.029(3) Uani 1 2 d S TU P A .
O36 O 0.5634(5) 0.5803(11) 0.3413(12) 0.076(5) Uani 1 1 d . U . . .
O37 O 0.6016(6) 0.4913(14) 0.3473(12) 0.085(5) Uani 1 1 d . U . . .
O38 O 0.6101(4) 0.6247(10) 0.3066(11) 0.059(4) Uani 1 1 d . U . . .
O39 O 0.6104(9) 0.537(2) 0.215(2) 0.060(4) Uani 0.5 1 d . U . . .
O40 O 0.5709(10) 0.6188(19) 0.221(2) 0.063(6) Uani 0.5 1 d . U . . .
O41 O 0.5673(13) 0.498(3) 0.092(3) 0.094(17) Uani 0.5 1 d . U . B .
O42 O 0.6102(13) 0.645(3) 0.011(2) 0.084(14) Uani 0.5 1 d . U . B .
O43 O 0.6717(17) 0.333(4) 0.424(4) 0.050(3) Uani 0.25 1 d . U . . .
O44 O 0.6818(8) 0.5176(17) 0.2357(16) 0.043(4) Uani 0.5 1 d . U . . .
O45 O 0.6627(4) 0.6191(8) 0.2867(8) 0.042(3) Uani 1 1 d . U . . .
O46 O 0.6459(4) 0.6789(8) 0.3703(9) 0.044(3) Uani 1 1 d . U . . .
O47 O 0.6171(6) 0.750000 0.3051(14) 0.052(4) Uani 1 2 d S TU P . .
O48 O 0.6321(4) 0.6794(9) 0.2235(10) 0.051(3) Uani 1 1 d . U . . .
O49 O 0.6634(5) 0.750000 0.2855(12) 0.039(3) Uani 1 2 d S TU P . .
O50 O 0.6698(5) 0.750000 0.1757(12) 0.041(3) Uani 1 2 d S TU P . .
O51 O 0.6683(4) 0.6191(9) 0.1767(9) 0.043(2) Uani 1 1 d . U . . .
O52 O 0.6199(4) 0.6226(10) 0.1309(10) 0.053(4) Uani 1 1 d . U . . .
O53 O 0.6264(6) 0.750000 0.1363(15) 0.056(4) Uani 1 2 d S TU P . .
O54 O 0.6619(5) 0.6787(9) 0.0889(9) 0.054(3) Uani 1 1 d . U . . .
O55 O 0.7060(4) 0.6180(9) 0.0943(7) 0.044(2) Uani 1 1 d . U . . .
O56 O 0.7066(6) 0.750000 0.0959(10) 0.039(3) Uani 1 2 d S TU P . .
O57 O 0.6827(7) 0.750000 0.0120(12) 0.053(4) Uani 1 2 d S TU P . .
O58 O 0.6798(5) 0.6230(10) 0.0007(9) 0.057(4) Uani 1 1 d . U . . .
O59 O 0.7258(5) 0.6785(9) 0.0174(8) 0.051(3) Uani 1 1 d . U . . .
O60 O 0.7668(5) 0.6232(9) -0.0333(8) 0.057(4) Uani 1 1 d . U . . .
O61 O 0.7662(8) 0.750000 -0.0197(12) 0.058(4) Uani 1 2 d S TU P . .
O62 O 0.7604(6) 0.750000 0.0758(10) 0.040(3) Uani 1 2 d S TU P . .
O63 O 0.7602(4) 0.6184(9) 0.0729(7) 0.044(2) Uani 1 1 d . U . . .
O64 O 0.7999(5) 0.6793(9) 0.0333(9) 0.052(3) Uani 1 1 d . U . . .
O65 O 0.8461(5) 0.6221(9) 0.0403(8) 0.051(5) Uani 1 1 d . U . . .
O66 O 0.8417(7) 0.750000 0.0504(12) 0.053(5) Uani 1 2 d S TU P . .
O67 O 0.8101(6) 0.750000 0.1207(11) 0.040(3) Uani 1 2 d S TU P . .
O68 O 0.8103(4) 0.6185(9) 0.1187(8) 0.043(3) Uani 1 1 d . U . . .
O69 O 0.7950(7) 0.6920(15) 0.2002(14) 0.031(3) Uani 0.5 1 d . U . B 1
O70 O 0.8092(7) 0.5154(16) 0.1827(15) 0.035(7) Uani 0.5 1 d . U . . .
O71 O 0.7702(8) 0.5913(16) 0.1676(17) 0.030(3) Uani 0.5 1 d . U . B 1
O72 O 0.7777(8) 0.5137(16) 0.1266(14) 0.039(4) Uani 0.5 1 d . U . . .
O73 O 0.7394(7) 0.6925(16) 0.1508(14) 0.032(2) Uani 0.5 1 d . U . B 1
O74 O 0.7169(8) 0.5928(16) 0.1887(16) 0.032(3) Uani 0.5 1 d . U . B 1
O75 O 0.7380(8) 0.5173(17) 0.1172(14) 0.040(4) Uani 0.5 1 d . U . . .
O76 O 0.6993(7) 0.6903(15) 0.2394(15) 0.031(3) Uani 0.5 1 d . U . B 1
O79 O 0.9313(15) 0.708(4) 0.141(3) 0.116(11) Uani 0.5 1 d . U . . .
O80 O 0.9018(5) 0.6206(18) 0.0766(12) 0.088(7) Uani 1 1 d . U . . .
O81 O 0.630(2) 0.479(5) 0.065(4) 0.069(7) Uani 0.25 1 d . U . B 1
O82 O 0.7123(7) 0.6906(15) 0.1803(13) 0.028(3) Uani 0.5 1 d . U . B 2
O83 O 0.7710(7) 0.6879(15) 0.1549(14) 0.031(3) Uani 0.5 1 d . U . B 2
O84 O 0.6999(9) 0.5179(17) 0.1568(17) 0.046(4) Uani 0.5 1 d . U . . .
O85 O 0.7059(8) 0.5917(16) 0.2356(14) 0.030(4) Uani 0.5 1 d . U . B 2
O86 O 0.7873(8) 0.5903(16) 0.2078(15) 0.032(4) Uani 0.5 1 d . U . B 2
O87 O 0.7425(8) 0.5901(16) 0.1601(17) 0.031(3) Uani 0.5 1 d . U . B 2
O0AA O 0.5580(8) 0.7192(19) 0.2468(16) 0.043(9) Uiso 0.5 1 d . U . . .
O1AA O 0.6437(7) 0.5142(18) 0.1530(15) 0.039(9) Uiso 0.5 1 d . U . E 1
O4AA O 0.6176(8) 0.484(2) 0.284(2) 0.059(3) Uani 0.5 1 d . U . . .
O3AA O 0.7634(7) 0.5157(19) 0.0176(15) 0.042(10) Uiso 0.5 1 d . U . . .
O5AA O 0.4526(9) 0.500000 0.500000 0.027(10) Uiso 0.5 2 d S TU P F 1
O6AA O 0.7729(10) 0.4447(16) 0.0806(13) 0.042(6) Uani 0.5 1 d . U . . .
O7AA O 0.6837(9) 0.4256(18) 0.159(2) 0.055(6) Uani 0.51(5) 1 d . U . B .
O3 O 0.750000 0.463(4) 0.250000 0.08(2) Uiso 0.5 2 d S TU P . .
Na0A Na 0.750000 0.716(3) 0.250000 0.025(2) Uani 0.24(3) 2 d S TU P B .
Na3 Na 0.500000 0.285(3) 0.288(2) 0.025(3) Uani 0.22(3) 2 d S TU P A .
O8AA O 0.6712(8) 0.5162(19) 0.4230(15) 0.041(9) Uiso 0.5 1 d . U . . .
O9AA O 0.500000 0.530(5) 0.287(4) 0.09(3) Uiso 0.5 2 d S TU P G 2
O0BA O 0.6357(8) 0.514(2) 0.295(2) 0.056(4) Uani 0.5 1 d . U . B .
O3BA O 0.6444(13) 0.436(3) 0.477(3) 0.029(15) Uiso 0.25 1 d . U . . .
O4BA O 0.593(3) 0.409(6) 0.520(5) 0.01(3) Uiso 0.1 1 d . U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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_
_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
K4 W1 K0AA 118.6(4) . 6_655
O1 W1 K0AA 51.2(10) . 6_655
O1 W1 K4 107.4(9) . .
O1 W1 O2 90.9(13) . .
O1 W1 O5 89.6(11) . .
O1 W1 O7 72.1(8) . .
O2 W1 K0AA 140.5(8) . 6_655
O2 W1 K4 56.2(7) . .
O2 W1 O5 166.9(9) . .
O2 W1 O7 86.3(10) . .
O2AA W1 K0AA 81.7(8) . 6_655
O2AA W1 K4 42.3(8) . .
O2AA W1 O1 100.9(10) . .
O2AA W1 O2 97.6(11) . .
O2AA W1 O5 95.2(9) . .
O2AA W1 O6 99.0(9) . .
O2AA W1 O7 172.2(9) . .
O5 W1 K0AA 44.9(6) . 6_655
O5 W1 K4 135.7(5) . .
O5 W1 O7 81.4(8) . .
O6 W1 K0AA 131.2(7) . 6_655
O6 W1 K4 88.5(7) . .
O6 W1 O1 160.0(9) . .
O6 W1 O2 88.2(10) . .
O6 W1 O5 86.9(8) . .
O6 W1 O7 87.9(7) . .
O7 W1 K0AA 91.0(6) . 6_655
O7 W1 K4 142.4(7) . .
O6 W2 Na1 116.0(7) . .
O6 W2 O8 83.1(7) . .
O6 W2 O11 85.1(8) . .
O8 W2 Na1 46.8(6) . .
O9 W2 Na1 54.1(7) . .
O9 W2 O6 90.4(9) . .
O9 W2 O8 83.8(8) . .
O9 W2 O11 166.1(9) . .
O11 W2 Na1 116.7(6) . .
O11 W2 O8 82.6(7) . .
O12 W2 Na1 133.0(7) . .
O12 W2 O6 97.6(8) . .
O12 W2 O8 179.3(9) . .
O12 W2 O9 96.5(9) . .
O12 W2 O11 97.1(8) . .
O12 W2 O13 96.5(8) . .
O13 W2 Na1 53.7(6) . .
O13 W2 O6 165.8(8) . .
O13 W2 O8 82.8(7) . .
O13 W2 O9 89.7(9) . .
O13 W2 O11 91.5(8) . .
O5 W3 K0AA 48.6(6) . 6_655
O5 W3 O10 80.2(8) . .
O10 W3 K0AA 92.0(6) . 6_655
O11 W3 K0AA 132.8(7) . 6_655
O11 W3 O5 84.8(8) . .
O11 W3 O10 85.1(7) . .
O11 W3 O14 158.7(9) . .
O11 W3 O16 90.7(8) . .
O14 W3 K0AA 47.9(10) . 6_655
O14 W3 O5 89.3(11) . .
O14 W3 O10 73.7(8) . .
O15 W3 K0AA 80.4(8) . 6_655
O15 W3 O5 96.9(9) . .
O15 W3 O10 171.8(9) . .
O15 W3 O11 102.4(9) . .
O15 W3 O14 98.6(10) . .
O15 W3 O16 95.8(9) . .
O16 W3 K0AA 136.3(6) . 6_655
O16 W3 O5 167.2(7) . .
O16 W3 O10 87.5(8) . .
O16 W3 O14 90.7(11) . .
O13 W4 Na1 52.8(7) . .
O13 W4 O21 89.5(8) . .
O13 W4 O23 88.5(8) . .
O13 W4 O24 164.7(8) . .
O13 W4 O28 82.4(7) . .
O21 W4 Na1 115.1(6) . .
O21 W4 O28 82.1(7) . .
O22 W4 Na1 134.0(8) . .
O22 W4 O13 97.3(9) . .
O22 W4 O21 96.0(9) . .
O22 W4 O23 98.0(9) . .
O22 W4 O24 97.3(9) . .
O22 W4 O28 178.1(9) . .
O23 W4 Na1 53.6(6) . .
O23 W4 O21 166.0(7) . .
O23 W4 O24 93.8(8) . .
O23 W4 O28 83.8(7) . .
O24 W4 Na1 117.6(7) . .
O24 W4 O21 84.6(8) . .
O24 W4 O28 82.8(7) . .
O28 W4 Na1 47.1(6) . .
O16 W5 O17 90.5(11) . .
O16 W5 O18 86.1(8) . .
O16 W5 O20 167.3(7) . .
O17 W5 O18 73.9(8) . .
O17 W5 O20 89.5(11) . .
O19 W5 O16 96.3(9) . .
O19 W5 O17 99.1(10) . .
O19 W5 O18 172.7(9) . .
O19 W5 O20 96.2(9) . .
O19 W5 O21 102.4(9) . .
O20 W5 O18 81.7(8) . .
O21 W5 O16 88.1(7) . .
O21 W5 O17 158.4(8) . .
O21 W5 O18 84.5(7) . .
O21 W5 O20 87.3(7) . .
O20 W6 O27 82.3(8) . .
O24 W6 O20 86.2(8) . .
O24 W6 O26 159.3(9) . .
O24 W6 O27 85.9(7) . .
O24 W6 O30 88.8(8) . .
O25 W6 O20 94.4(9) . .
O25 W6 O24 101.0(9) . .
O25 W6 O26 99.4(9) . .
O25 W6 O27 172.2(8) . .
O25 W6 O30 97.9(10) . .
O26 W6 O20 88.6(11) . .
O26 W6 O27 73.6(8) . .
O30 W6 O20 167.3(7) . .
O30 W6 O26 92.0(11) . .
O30 W6 O27 85.8(8) . .
O29 W7 O1BA 85.4(7) . 2_655
O29 W7 O30 88.6(8) . .
O29 W7 O32 158.2(9) . .
O29 W7 O33 86.8(10) . .
O30 W7 O1BA 87.0(8) . 2_655
O30 W7 O33 166.7(9) . .
O31 W7 O1BA 172.1(8) . 2_655
O31 W7 O29 102.3(9) . .
O31 W7 O30 95.1(10) . .
O31 W7 O32 99.4(10) . .
O31 W7 O33 98.0(11) . .
O32 W7 O1BA 72.9(9) . 2_655
O32 W7 O30 91.8(12) . .
O32 W7 O33 87.9(13) . .
O33 W7 O1BA 80.3(9) . 2_655
O23 W8 Na1 53.2(5) . .
O23 W8 Na1 53.2(5) 12_655 .
O23 W8 O23 88.4(11) . 12_655
O23 W8 O35 81.7(7) . .
O23 W8 O35 81.7(7) 12_655 .
O29 W8 Na1 113.7(6) 12_655 .
O29 W8 Na1 113.7(6) . .
O29 W8 O23 163.9(7) . 12_655
O29 W8 O23 89.3(8) 12_655 12_655
O29 W8 O23 89.3(8) . .
O29 W8 O23 163.9(7) 12_655 .
O29 W8 O29 88.6(12) 12_655 .
O29 W8 O35 82.2(7) 12_655 .
O29 W8 O35 82.2(7) . .
O34 W8 Na1 133.5(10) . .
O34 W8 O23 97.3(8) . .
O34 W8 O23 97.3(8) . 12_655
O34 W8 O29 98.8(8) . .
O34 W8 O29 98.8(8) . 12_655
O34 W8 O35 178.7(11) . .
O35 W8 Na1 45.1(7) . .
O38 W9 O45 103.1(10) . .
O38 W9 O46 96.3(11) . .
O38 W9 O47 97.7(11) . .
O38 W9 O48 97.3(11) . .
O38 W9 O49 170.7(9) . .
O45 W9 O46 86.9(9) . .
O45 W9 O47 159.1(9) . .
O45 W9 O48 88.4(9) . .
O45 W9 O49 86.3(7) . .
O46 W9 O49 83.7(10) . .
O47 W9 O46 89.0(12) . .
O47 W9 O49 72.9(9) . .
O48 W9 O46 166.3(8) . .
O48 W9 O47 90.8(13) . .
O48 W9 O49 83.1(10) . .
O48 W10 O50 83.6(10) . .
O51 W10 O48 86.5(10) . .
O51 W10 O50 86.5(8) . .
O51 W10 O53 159.5(10) . .
O51 W10 O54 87.8(10) . .
O52 W10 O48 97.7(11) . .
O52 W10 O50 171.7(9) . .
O52 W10 O51 101.8(9) . .
O52 W10 O53 98.7(10) . .
O52 W10 O54 97.0(11) . .
O53 W10 O48 90.8(13) . .
O53 W10 O50 73.1(9) . .
O54 W10 O48 165.0(9) . .
O54 W10 O50 82.3(10) . .
O54 W10 O53 89.7(13) . .
O54 W11 O56 84.3(10) . .
O55 W11 O54 88.3(10) . .
O55 W11 O56 87.3(8) . .
O55 W11 O57 160.6(9) . .
O55 W11 O59 86.1(9) . .
O57 W11 O54 90.0(13) . .
O57 W11 O56 73.3(9) . .
O58 W11 O54 96.9(11) . .
O58 W11 O55 101.0(9) . .
O58 W11 O56 171.6(9) . .
O58 W11 O57 98.4(10) . .
O58 W11 O59 97.2(11) . .
O59 W11 O54 165.6(9) . .
O59 W11 O56 82.1(10) . .
O59 W11 O57 90.8(13) . .
O59 W12 O62 83.9(10) . .
O60 W12 O59 98.1(11) . .
O60 W12 O61 98.9(10) . .
O60 W12 O62 171.6(9) . .
O60 W12 O63 101.0(9) . .
O60 W12 O64 95.3(11) . .
O61 W12 O59 91.8(14) . .
O61 W12 O62 72.9(9) . .
O61 W12 O64 88.3(14) . .
O63 W12 O59 87.2(9) . .
O63 W12 O61 160.0(10) . .
O63 W12 O62 87.2(8) . .
O63 W12 O64 88.0(9) . .
O64 W12 O59 166.4(8) . .
O64 W12 O62 83.1(10) . .
O46 W13 K0AA 54.4(7) 7_645 .
O46 W13 O64 168.2(8) 7_645 .
O46 W13 O66 88.1(13) 7_645 .
O46 W13 O67 84.7(10) 7_645 .
O64 W13 K0AA 129.3(7) . .
O64 W13 O67 83.6(10) . .
O65 W13 K0AA 75.2(8) . .
O65 W13 O46 94.7(11) . 7_645
O65 W13 O64 97.1(11) . .
O65 W13 O66 100.0(10) . .
O65 W13 O67 172.2(8) . .
O65 W13 O68 100.6(9) . .
O66 W13 K0AA 44.8(11) . .
O66 W13 O64 89.8(13) . .
O66 W13 O67 72.2(9) . .
O67 W13 K0AA 98.2(7) . .
O68 W13 K0AA 143.0(8) . .
O68 W13 O46 90.2(9) . 7_645
O68 W13 O64 87.6(9) . .
O68 W13 O66 159.4(9) . .
O68 W13 O67 87.2(8) . .
W16 W14 Na2 76.02(11) 7_645 .
W16 W14 O45 61.5(6) 7_645 7_645
W16 W14 O68 151.1(7) 7_645 .
W16 W14 O69 86.5(10) 7_645 .
O45 W14 Na2 116.1(6) 7_645 .
O45 W14 O68 90.4(9) 7_645 .
O45 W14 O69 82.4(11) 7_645 .
O68 W14 Na2 114.4(6) . .
O68 W14 O69 82.7(11) . .
O69 W14 Na2 47.9(10) . .
O70 W14 W16 94.5(13) . 7_645
O70 W14 Na2 133.5(13) . .
O70 W14 O45 97.1(14) . 7_645
O70 W14 O68 95.9(14) . .
O70 W14 O69 178.4(17) . .
O70 W14 O71 96.8(17) . .
O71 W14 W16 122.2(14) . 7_645
O71 W14 Na2 55.9(12) . .
O71 W14 O45 165.3(12) . 7_645
O71 W14 O68 83.2(15) . .
O71 W14 O69 83.7(15) . .
O63 W14B Na2 113.6(6) . .
O63 W14B O68 93.6(9) . .
O63 W14B O83 81.6(12) . .
O68 W14B Na2 113.9(6) . .
O68 W14B O83 83.0(11) . .
O72 W14B Na2 131.5(12) . .
O72 W14B O63 98.3(14) . .
O72 W14B O68 98.7(15) . .
O72 W14B O83 178.3(17) . .
O72 W14B O86 96.7(17) . .
O72 W14B O87 95.4(18) . .
O83 W14B Na2 47.3(10) . .
O86 W14B Na2 53.0(12) . .
O86 W14B O63 164.7(12) . .
O86 W14B O68 86.8(15) . .
O86 W14B O83 83.3(14) . .
O87 W14B Na2 55.6(13) . .
O87 W14B O63 83.7(16) . .
O87 W14B O68 165.9(13) . .
O87 W14B O83 82.9(15) . .
O87 W14B O86 92.1(19) . .
O55 W15 Na2 115.1(6) . .
O55 W15 O63 93.6(9) . .
O55 W15 O73 83.5(11) . .
O63 W15 Na2 113.6(6) . .
O63 W15 O73 83.5(11) . .
O71 W15 Na2 56.5(12) . .
O71 W15 O55 166.0(12) . .
O71 W15 O63 81.3(14) . .
O71 W15 O73 83.0(14) . .
O73 W15 Na2 46.5(10) . .
O74 W15 Na2 55.2(13) . .
O74 W15 O55 83.8(15) . .
O74 W15 O63 164.7(12) . .
O74 W15 O71 97.7(19) . .
O74 W15 O73 81.3(14) . .
O75 W15 Na2 132.0(13) . .
O75 W15 O55 99.4(15) . .
O75 W15 O63 95.5(15) . .
O75 W15 O71 94.1(18) . .
O75 W15 O73 177.0(18) . .
O75 W15 O74 99.8(17) . .
Na2 W15B K2B 178.0(6) . .
O51 W15B K2B 68.5(8) . .
O51 W15B Na2 113.5(6) . .
O51 W15B O82 83.3(11) . .
O55 W15B K2B 65.5(8) . .
O55 W15B Na2 113.8(7) . .
O55 W15B O51 94.7(9) . .
O55 W15B O82 83.3(11) . .
O55 W15B O87 84.0(14) . .
O82 W15B K2B 134.8(11) . .
O82 W15B Na2 46.3(10) . .
O84 W15B K2B 47.1(17) . .
O84 W15B Na2 131.9(16) . .
O84 W15B O51 98.4(16) . .
O84 W15B O55 97.5(16) . .
O84 W15B O82 178.0(19) . .
O84 W15B O85 97.9(19) . .
O84 W15B O87 96.1(19) . .
O85 W15B K2B 127.7(13) . .
O85 W15B Na2 53.3(12) . .
O85 W15B O51 84.6(15) . .
O85 W15B O55 164.5(12) . .
O85 W15B O82 81.2(14) . .
O85 W15B O87 92.8(19) . .
O87 W15B K2B 123.2(13) . .
O87 W15B Na2 54.8(12) . .
O87 W15B O51 165.4(12) . .
O87 W15B O82 82.2(14) . .
W14 W16 Na2 73.77(12) 7_645 .
W14 W16 O45 61.3(6) 7_645 .
W14 W16 O51 151.7(6) 7_645 .
W14 W16 O76 85.1(10) 7_645 .
O44 W16 W14 94.0(15) . 7_645
O44 W16 Na2 133.6(15) . .
O44 W16 O45 96.3(15) . .
O44 W16 O51 97.1(16) . .
O44 W16 O74 99.6(17) . .
O44 W16 O76 179.0(18) . .
O45 W16 Na2 114.5(6) . .
O45 W16 O76 82.9(11) . .
O51 W16 Na2 114.9(6) . .
O51 W16 O45 91.6(9) . .
O51 W16 O76 83.5(11) . .
O74 W16 W14 118.4(13) . 7_645
O74 W16 Na2 53.9(12) . .
O74 W16 O45 164.1(12) . .
O74 W16 O51 85.3(15) . .
O74 W16 O76 81.2(14) . .
O76 W16 Na2 46.5(10) . .
O22 Cu1 O36 102.0(10) . .
O22 Cu1 O37 92.6(10) . .
O22 Cu1 O38 174.5(10) . .
O22 Cu1 O39 81.8(14) . .
O22 Cu1 O40 90.2(13) . .
O22 Cu1 O4AA 83.9(12) . .
O36 Cu1 O37 75.7(12) . .
O36 Cu1 O40 98.9(16) . .
O36 Cu1 O4AA 122.2(17) . .
O38 Cu1 O36 83.1(10) . .
O38 Cu1 O37 86.8(11) . .
O38 Cu1 O39 93.1(14) . .
O38 Cu1 O40 90.9(14) . .
O38 Cu1 O4AA 91.8(13) . .
O39 Cu1 O36 176.1(14) . .
O39 Cu1 O37 105.1(17) . .
O39 Cu1 O40 80(2) . .
O39 Cu1 O4AA 59(2) . .
O40 Cu1 O37 174.3(16) . .
O40 Cu1 O4AA 139(2) . .
O4AA Cu1 O37 46.5(16) . .
Cu4A Cu5A K2B 98.8(18) . .
O39 Cu5A Cu4A 134(5) . .
O39 Cu5A K2B 118(4) . .
O39 Cu5A O4AA 76(4) . .
O39 Cu5A O0BA 81(4) . .
O4AA Cu5A Cu4A 65(2) . .
O4AA Cu5A K2B 164(3) . .
O4AA Cu5A O0BA 29.8(16) . .
O0BA Cu5A Cu4A 52.8(19) . .
O0BA Cu5A K2B 139(2) . .
O15 Cu3 Cu3 119.6(16) . 4_566
O65 Cu3 Cu3 136.0(9) 6_655 4_566
O65 Cu3 O15 91.3(10) 6_655 .
O3BA Cu3 Cu3 87(4) . 4_566
O3BA Cu3 O15 69(3) . .
O3BA Cu3 O65 75(3) . 6_655
O3BA Cu3 O4BA 136(5) . .
O4BA Cu3 Cu3 111(4) . 4_566
O4BA Cu3 O15 67(4) . .
O4BA Cu3 O65 109(4) . 6_655
O2BA Cu4A Cu5A 172(4) . .
O2BA Cu4A O19 93(4) . .
O2BA Cu4A O44 95(3) . .
O2BA Cu4A O0BA 123(4) . .
O19 Cu4A Cu5A 94(2) . .
O19 Cu4A O44 170(3) . .
O19 Cu4A O0BA 88(2) . .
O44 Cu4A Cu5A 78(2) . .
O44 Cu4A O0BA 82(2) . .
O0BA Cu4A Cu5A 55(2) . .
O2BA Cu4B O19 103(4) . .
O2BA Cu4B O44 91(4) . .
O2BA Cu4B O70 83(4) . 7_645
O2BA Cu4B O0BA 166(4) . .
O19 Cu4B O44 123.2(17) . .
O19 Cu4B O0BA 87.0(15) . .
O70 Cu4B O19 175(2) 7_645 .
O70 Cu4B O44 57.9(16) 7_645 .
O70 Cu4B O0BA 88.3(17) 7_645 .
O0BA Cu4B O44 74.9(17) . .
O60 Cu2 O72 122.8(18) 4_565 .
O60 Cu2 O75 171(2) 4_565 .
O60 Cu2 O3AA 88.6(16) 4_565 .
O75 Cu2 O72 55.7(16) . .
O75 Cu2 O3AA 82.2(18) . .
O3AA Cu2 O72 75.7(15) . .
O6AA Cu2 O60 71(2) . 4_565
O6AA Cu2 O72 52(2) . .
O6AA Cu2 O75 107(3) . .
O6AA Cu2 O3AA 74(3) . .
O7AA Cu5B K2B 55(3) . .
O1 K0AA W3 76.9(7) 6_654 6_654
O5 K0AA W3 28.6(5) 6_654 6_654
O5 K0AA W3 63.4(6) 16_654 6_654
O5 K0AA O1 51.8(6) 16_654 6_654
O5 K0AA O1 51.8(6) 6_654 6_654
O5 K0AA O5 61.8(8) 6_654 16_654
O5 K0AA O46 167.7(12) 16_654 7_645
O5 K0AA O46 167.7(12) 6_654 13_665
O5 K0AA O46 119.3(5) 6_654 7_645
O5 K0AA O46 119.3(5) 16_654 13_665
O14 K0AA W3 28.4(3) 6_654 6_654
O14 K0AA O1 89.8(10) 6_654 6_654
O14 K0AA O5 53.4(7) 6_654 16_654
O14 K0AA O5 53.4(7) 6_654 6_654
O14 K0AA O46 116.2(10) 6_654 7_645
O14 K0AA O46 116.2(10) 6_654 13_665
O46 K0AA W3 139.3(9) 13_665 6_654
O46 K0AA W3 111.1(6) 7_645 6_654
O46 K0AA O1 139.7(9) 7_645 6_654
O46 K0AA O1 139.7(9) 13_665 6_654
O46 K0AA O46 56.7(8) 7_645 13_665
O66 K0AA W3 90.7(9) . 6_654
O66 K0AA O1 166.3(14) . 6_654
O66 K0AA O5 117.4(11) . 6_654
O66 K0AA O5 117.4(11) . 16_654
O66 K0AA O14 76.5(11) . 6_654
O66 K0AA O46 50.4(7) . 13_665
O66 K0AA O46 50.4(7) . 7_645
O79 K0AA W3 116.2(17) . 6_654
O79 K0AA W3 134.9(17) 11_575 6_654
O79 K0AA O1 58.2(17) . 6_654
O79 K0AA O1 58.2(17) 11_575 6_654
O79 K0AA O5 88.9(17) 11_575 16_654
O79 K0AA O5 88.9(17) . 6_654
O79 K0AA O5 107.7(18) 11_575 6_654
O79 K0AA O5 107.7(18) . 16_654
O79 K0AA O14 142.0(18) . 6_654
O79 K0AA O14 142.0(18) 11_575 6_654
O79 K0AA O46 101.8(19) 11_575 7_645
O79 K0AA O46 84.6(17) 11_575 13_665
O79 K0AA O46 84.6(17) . 7_645
O79 K0AA O46 101.8(19) . 13_665
O79 K0AA O66 134.3(19) . .
O79 K0AA O66 134.3(19) 11_575 .
O79 K0AA O79 37(3) . 11_575
O80 K0AA W3 121.5(10) 11_575 6_654
O80 K0AA W3 72.2(8) . 6_654
O80 K0AA O1 86.0(7) 11_575 6_654
O80 K0AA O1 86.0(7) . 6_654
O80 K0AA O5 62.3(7) . 6_654
O80 K0AA O5 123.2(10) . 16_654
O80 K0AA O5 62.3(7) 11_575 16_654
O80 K0AA O5 123.2(10) 11_575 6_654
O80 K0AA O14 98.1(9) 11_575 6_654
O80 K0AA O14 98.1(9) . 6_654
O80 K0AA O46 117.3(10) . 13_665
O80 K0AA O46 117.3(10) 11_575 7_645
O80 K0AA O46 61.4(7) 11_575 13_665
O80 K0AA O46 61.4(7) . 7_645
O80 K0AA O66 95.8(8) . .
O80 K0AA O66 95.8(8) 11_575 .
O80 K0AA O79 62.6(18) . .
O80 K0AA O79 99.4(19) . 11_575
O80 K0AA O79 62.6(18) 11_575 11_575
O80 K0AA O79 99.4(19) 11_575 .
O80 K0AA O80 161.8(18) . 11_575
K2B K2 O41 171.6(14) 4_565 .
K2B K2 O41 96.1(14) . .
K2B K2 O42 87.4(13) . .
K2B K2 O42 93.7(14) 4_565 .
O0CA K2 K2B 61(3) 4_565 .
O0CA K2 K2B 23(3) . .
O0CA K2 O0CA 56(6) 4_565 .
O0CA K2 O41 151(3) 4_565 .
O0CA K2 O41 110(3) . .
O0CA K2 O42 75(3) 4_565 .
O0CA K2 O42 106(3) . .
O41 K2 O41 92(2) . 4_565
O42 K2 O41 86.6(18) . .
O42 K2 O41 92.4(17) 4_565 .
O42 K2 O41 86.6(18) 4_565 4_565
O42 K2 O41 92.4(17) . 4_565
O42 K2 O42 179(3) . 4_565
O81 K2 K2B 97(3) . 4_565
O81 K2 K2B 25(3) 4_565 4_565
O81 K2 O0CA 86(5) . 4_565
O81 K2 O0CA 36(4) 4_565 4_565
O81 K2 O41 75(4) . .
O81 K2 O41 75(4) 4_565 4_565
O81 K2 O41 162(4) 4_565 .
O81 K2 O41 162(4) . 4_565
O81 K2 O42 99(3) . .
O81 K2 O42 82(3) . 4_565
O81 K2 O42 99(3) 4_565 4_565
O81 K2 O42 82(3) 4_565 .
O81 K2 O81 120(7) 4_565 .
Cu5A K2B W15B 75.5(9) . .
Cu5B K2B W15B 84.3(9) . .
Cu5B K2B Cu5A 66.2(13) . .
Cu5B K2B K2B 124.5(15) . 4_565
K2 K2B W15B 148.8(12) . .
K2 K2B Cu5A 101.0(13) . .
K2 K2B Cu5B 123.3(12) . .
K2 K2B K2B 52.3(7) . 4_565
K2B K2B W15B 126.9(10) 4_565 .
O0CA K2B W15B 162(5) . .
O0CA K2B W15B 125(2) 4_565 .
O0CA K2B Cu5A 122(5) . .
O0CA K2B Cu5A 140(3) 4_565 .
O0CA K2B Cu5B 140(2) 4_565 .
O0CA K2B Cu5B 101(5) . .
O0CA K2B K2 43(2) 4_565 .
O0CA K2B K2 37(5) . .
O0CA K2B O84 140(3) 4_565 .
O0CA K2B O84 152(5) . .
O0CA K2B O7AA 154(3) 4_565 .
O0CA K2B O7AA 120(5) . .
O84 K2B W15B 23.3(8) . .
O84 K2B Cu5A 72.8(13) . .
O84 K2B Cu5B 61.7(12) . .
O84 K2B K2 170.3(16) . .
O84 K2B K2B 133.7(11) . 4_565
O7AA K2B W15B 64.1(10) . .
O7AA K2B Cu5A 62.9(14) . .
O7AA K2B Cu5B 20.3(10) . .
O7AA K2B K2 142.4(15) . .
O7AA K2B K2B 136.3(16) . 4_565
O7AA K2B O84 41.6(12) . .
W1 K4 W1 61.6(2) . 12_655
O2 K4 W1 31.17(12) . .
O2 K4 W1 31.17(12) . 12_655
O2AA K4 W1 25.1(4) 12_655 12_655
O2AA K4 W1 86.6(5) . 12_655
O2AA K4 W1 86.6(5) 12_655 .
O2AA K4 W1 25.1(4) . .
O2AA K4 O2 55.8(5) . .
O2AA K4 O2 55.8(5) 12_655 .
O2AA K4 O2AA 111.5(10) . 12_655
O2AA K4 O4 83.6(6) . .
O2AA K4 O4 83.6(6) 12_655 .
O2AA K4 O12 157.5(11) . 9_666
O2AA K4 O12 157.5(11) 12_655 4_566
O2AA K4 O12 70.5(6) 12_655 9_666
O2AA K4 O12 70.5(6) . 4_566
O4 K4 W1 77.6(4) . 12_655
O4 K4 W1 77.6(4) . .
O4 K4 O2 80.5(6) . .
O12 K4 W1 145.2(7) 4_566 12_655
O12 K4 W1 92.4(4) 4_566 .
O12 K4 W1 145.2(7) 9_666 .
O12 K4 W1 92.4(4) 9_666 12_655
O12 K4 O2 122.5(5) 4_566 .
O12 K4 O2 122.5(5) 9_666 .
O12 K4 O4 74.2(6) 9_666 .
O12 K4 O4 74.2(6) 4_566 .
O12 K4 O12 99.1(9) 4_566 9_666
O7 P1 O10 101.8(14) . .
O8 P1 O7 109.8(9) . .
O8 P1 O7 109.8(9) 11_565 .
O8 P1 O8 114.8(14) . 11_565
O8 P1 O10 109.9(9) 11_565 .
O8 P1 O10 109.9(9) . .
O18 P2 O27 103.6(14) . .
O28 P2 O18 110.0(9) . .
O28 P2 O18 110.0(9) 11_565 .
O28 P2 O27 108.9(9) . .
O28 P2 O27 108.9(9) 11_565 .
O28 P2 O28 114.8(14) . 11_565
O1BA P3 O1BA 104.3(19) . 2_655
O35 P3 O1BA 109.7(6) 2_655 .
O35 P3 O1BA 109.7(6) . .
O35 P3 O1BA 109.7(6) 2_655 2_655
O35 P3 O1BA 109.7(6) . 2_655
O35 P3 O35 113(2) 2_655 .
O49 P4 P6 52.4(13) . 13_665
O49 P4 O50 113.4(17) . .
O50 P4 P6 165.8(16) . 13_665
O76 P4 P6 80.3(17) 11_575 13_665
O76 P4 P6 80.3(17) . 13_665
O76 P4 O49 107.0(17) . .
O76 P4 O49 107.0(17) 11_575 .
O76 P4 O50 106.6(17) 11_575 .
O76 P4 O50 106.6(17) . .
O76 P4 O76 116(3) 11_575 .
O56 P4B O50 115.7(18) . .
O82 P4B O50 107.3(16) 11_575 .
O82 P4B O50 107.3(16) . .
O82 P4B O56 106.1(16) . .
O82 P4B O56 106.1(16) 11_575 .
O82 P4B O82 115(3) 11_575 .
O56 P5 O62 115.6(18) . .
O73 P5 O56 107.2(18) . .
O73 P5 O56 107.2(18) 11_575 .
O73 P5 O62 106.4(18) 11_575 .
O73 P5 O62 106.4(18) . .
O73 P5 O73 114(3) . 11_575
O62 P5B O67 114.8(18) . .
O83 P5B O62 104.6(17) 11_575 .
O83 P5B O62 104.6(17) . .
O83 P5B O67 105.1(17) 11_575 .
O83 P5B O67 105.1(17) . .
O83 P5B O83 123(3) 11_575 .
O49 P6 P4 51.6(12) 13_665 13_665
O67 P6 P4 163.6(16) . 13_665
O67 P6 O49 112.0(18) . 13_665
O69 P6 P4 80.5(17) 11_575 13_665
O69 P6 P4 80.5(17) . 13_665
O69 P6 O49 106.6(18) 11_575 13_665
O69 P6 O49 106.6(18) . 13_665
O69 P6 O67 107.3(18) 11_575 .
O69 P6 O67 107.3(17) . .
O69 P6 O69 117(3) . 11_575
O8 Na1 O8 72.6(10) 12_655 .
O8 Na1 O9 58.2(7) 12_655 .
O8 Na1 O9 58.2(7) . .
O8 Na1 O13 109.2(10) 12_655 .
O8 Na1 O13 57.2(6) 12_655 12_655
O8 Na1 O13 57.2(6) . .
O8 Na1 O13 109.2(10) . 12_655
O8 Na1 O23 107.5(6) . .
O8 Na1 O23 146.3(11) 12_655 .
O8 Na1 O23 146.3(11) . 12_655
O8 Na1 O23 107.5(6) 12_655 12_655
O8 Na1 O28 71.0(6) . .
O8 Na1 O28 142.4(10) . 12_655
O8 Na1 O28 71.0(6) 12_655 12_655
O8 Na1 O28 142.4(10) 12_655 .
O9 Na1 O23 92.4(8) . .
O13 Na1 O9 53.9(6) 12_655 .
O13 Na1 O9 53.9(6) . .
O13 Na1 O13 94.7(10) . 12_655
O13 Na1 O23 93.2(8) 12_655 .
O13 Na1 O23 52.8(6) . .
O13 Na1 O23 93.2(8) . 12_655
O13 Na1 O23 52.8(6) 12_655 12_655
O23 Na1 O23 53.4(8) 12_655 .
O28 Na1 O9 107.9(6) . .
O28 Na1 O9 107.9(6) 12_655 .
O28 Na1 O13 146.8(10) . 12_655
O28 Na1 O13 56.5(5) 12_655 12_655
O28 Na1 O13 56.5(5) . .
O28 Na1 O13 146.8(10) 12_655 .
O28 Na1 O23 107.9(9) 12_655 .
O28 Na1 O23 107.9(9) . 12_655
O28 Na1 O23 57.2(6) 12_655 12_655
O28 Na1 O23 57.2(6) . .
O28 Na1 O28 141.5(13) 12_655 .
O35 Na1 O8 141.0(6) . 12_655
O35 Na1 O8 141.0(6) . .
O35 Na1 O9 146.2(12) . .
O35 Na1 O13 107.6(8) . .
O35 Na1 O13 107.6(8) . 12_655
O35 Na1 O23 57.9(7) . 12_655
O35 Na1 O23 57.9(7) . .
O35 Na1 O28 71.3(6) . .
O35 Na1 O28 71.3(6) . 12_655
Na3 Na1 O8 82.8(15) 2_655 12_655
Na3 Na1 O8 82(4) . 12_655
Na3 Na1 O8 82(4) . .
Na3 Na1 O8 82.8(15) 2_655 .
Na3 Na1 O9 129(5) . .
Na3 Na1 O9 130(2) 2_655 .
Na3 Na1 O13 129.5(8) 2_655 12_655
Na3 Na1 O13 129.2(17) . .
Na3 Na1 O13 129.2(17) . 12_655
Na3 Na1 O13 129.5(8) 2_655 .
Na3 Na1 O23 132(4) . 12_655
Na3 Na1 O23 130.9(16) 2_655 12_655
Na3 Na1 O23 130.9(16) 2_655 .
Na3 Na1 O23 132(4) . .
Na3 Na1 O28 84.1(16) . 12_655
Na3 Na1 O28 84.1(16) . .
Na3 Na1 O28 83.7(8) 2_655 12_655
Na3 Na1 O28 83.7(8) 2_655 .
Na3 Na1 O35 85(5) . .
Na3 Na1 O35 83.6(18) 2_655 .
Na3 Na1 Na3 1(3) . 2_655
O69 Na2 O69 166.4(17) 7_645 .
O73 Na2 O69 105.1(12) . 7_645
O73 Na2 O69 73.1(12) . .
O73 Na2 O69 73.1(12) 7_645 7_645
O73 Na2 O69 105.1(12) 7_645 .
O73 Na2 O73 165.6(18) 7_645 .
O73 Na2 O76 71.3(12) . .
O73 Na2 O76 71.3(12) 7_645 7_645
O73 Na2 O76 107.1(12) 7_645 .
O73 Na2 O76 107.1(12) . 7_645
O73 Na2 O82 35.2(11) 7_645 7_645
O73 Na2 O82 142.2(12) . 7_645
O73 Na2 O83 36.3(12) 7_645 7_645
O73 Na2 O83 141.7(12) . 7_645
O76 Na2 O69 34.2(11) 7_645 .
O76 Na2 O69 34.2(11) . 7_645
O76 Na2 O69 143.3(12) 7_645 7_645
O76 Na2 O69 143.3(12) . .
O76 Na2 O76 167.9(17) . 7_645
O76 Na2 O82 141.6(11) . 7_645
O76 Na2 O82 36.2(11) 7_645 7_645
O76 Na2 O83 71.3(12) . 7_645
O76 Na2 O83 107.6(12) 7_645 7_645
O82 Na2 O82 167.6(17) 7_645 .
O82 Na2 O83 107.4(11) 7_645 .
O82 Na2 O83 71.5(11) . .
Na0A Na2 O69 83.2(9) 13_665 .
Na0A Na2 O69 83.2(9) 13_665 7_645
Na0A Na2 O69 83.2(9) . .
Na0A Na2 O69 83.2(9) . 7_645
Na0A Na2 O73 82.8(9) 13_665 7_645
Na0A Na2 O73 82.8(9) . 7_645
Na0A Na2 O73 82.8(9) . .
Na0A Na2 O73 82.8(9) 13_665 .
Na0A Na2 O76 84.0(9) . .
Na0A Na2 O76 84.0(9) 13_665 .
Na0A Na2 O76 84.0(9) 13_665 7_645
Na0A Na2 O76 84.0(9) . 7_645
Na0A Na2 O82 83.8(9) . 7_645
Na0A Na2 O82 83.8(9) 13_665 7_645
Na0A Na2 O82 83.8(9) 13_665 .
Na0A Na2 O82 83.8(9) . .
Na0A Na2 O83 85.1(9) . .
Na0A Na2 O83 85.1(9) 13_665 7_645
Na0A Na2 O83 85.1(9) 13_665 .
Na0A Na2 O83 85.1(9) . 7_645
Na0A Na2 Na0A 0.000(19) . 13_665
K2 O0CA K2B 76(3) . 4_565
K2B O0CA K2 119(6) . .
W1 O1 W1 119.3(14) 11_565 .
W1 O1 K0AA 101.5(11) . 6_655
W1 O1 K0AA 101.5(11) 11_565 6_655
W7 O1BA W7 94.3(9) 2_655 12_655
P3 O1BA W7 127.6(7) . 12_655
P3 O1BA W7 127.6(7) . 2_655
W1 O2 W1 162.5(14) . 12_655
W1 O2 K4 92.6(8) . .
W1 O2 K4 92.6(8) 12_655 .
W1 O2AA K4 112.6(11) . .
K4 O4 K4 180.0 9_666 .
W1 O5 K0AA 107.5(9) . 6_655
W3 O5 W1 147.5(9) . .
W3 O5 K0AA 102.8(9) . 6_655
W1 O6 W2 149.3(11) . .
W1 O7 W1 96.2(9) . 11_565
P1 O7 W1 127.4(7) . 11_565
P1 O7 W1 127.4(7) . .
W2 O8 Na1 96.6(8) . .
W2 O8 Na3 114.2(14) . .
P1 O8 W2 134.1(11) . .
P1 O8 Na1 129.3(11) . .
P1 O8 Na3 111.7(15) . .
Na1 O8 Na3 17.6(12) . .
W2 O9 W2 161.3(15) 12_655 .
W2 O9 Na1 94.3(7) . .
W2 O9 Na1 94.3(7) 12_655 .
W3 O10 W3 94.2(9) . 11_565
P1 O10 W3 128.4(7) . .
P1 O10 W3 128.4(7) . 11_565
W3 O11 W2 153.0(11) . .
W2 O13 Na1 95.3(8) . .
W4 O13 W2 160.7(11) . .
W4 O13 Na1 96.6(8) . .
W3 O14 W3 117.9(14) 11_565 .
W3 O14 K0AA 103.7(11) 11_565 6_655
W3 O14 K0AA 103.7(11) . 6_655
W3 O15 Cu3 152.3(14) . .
W3 O16 W5 160.1(10) . .
W5 O17 W5 118.7(13) 11_565 .
W5 O18 W5 93.2(9) 11_565 .
P2 O18 W5 127.8(7) . 11_565
P2 O18 W5 127.8(7) . .
W5 O19 Cu4A 154(2) . .
W5 O19 Cu4B 170.4(16) . .
W6 O20 W5 147.1(9) . .
W5 O21 W4 149.8(10) . .
W4 O22 Cu1 146.1(14) . .
W4 O23 W8 159.5(11) . .
W4 O23 Na1 95.6(7) . .
W8 O23 Na1 95.8(7) . .
W6 O24 W4 152.6(11) . .
W6 O26 W6 118.4(13) 11_565 .
W6 O27 W6 94.2(9) . 11_565
P2 O27 W6 127.4(7) . .
P2 O27 W6 127.4(7) . 11_565
W4 O28 Na1 96.8(8) . .
W4 O28 Na3 113.9(14) . .
P2 O28 W4 134.1(11) . .
P2 O28 Na1 129.1(11) . .
P2 O28 Na3 111.9(15) . .
Na1 O28 Na3 17.2(12) . .
W7 O29 W8 151.0(12) . .
W6 O30 W7 161.9(11) . .
W7 O32 W7 119.6(16) 11_565 .
W7 O33 W7 147.1(15) 12_655 .
W8 O35 Na1 97.9(10) . .
W8 O35 Na3 115.5(16) . .
P3 O35 W8 131.8(15) . .
P3 O35 Na1 130.3(14) . .
P3 O35 Na3 112.8(18) . .
Na1 O35 Na3 17.6(12) . .
W9 O38 Cu1 148.1(15) . .
W16 O44 Cu4B 133(2) . .
W9 O45 W14 147.1(11) . 7_645
W9 O45 W16 143.8(12) . .
W14 O45 W16 57.2(6) 7_645 .
W9 O46 K0AA 110.1(10) . 13_665
W13 O46 W9 151.5(11) 7_645 .
W13 O46 K0AA 97.5(10) 7_645 13_665
W9 O47 W9 119.0(15) 11_575 .
W9 O48 W10 156.2(13) . .
W9 O49 W9 95.1(10) . 11_575
P4 O49 W9 121.8(10) . 11_575
P4 O49 W9 121.8(10) . .
P4 O49 P6 76.0(14) . 13_665
P6 O49 W9 122.4(10) 13_665 11_575
P6 O49 W9 122.4(10) 13_665 .
W10 O50 W10 95.0(10) 11_575 .
P4 O50 W10 120.7(11) . 11_575
P4 O50 W10 120.7(11) . .
P4B O50 W10 122.2(10) . .
W10 O51 W15B 143.2(12) . .
W10 O51 W16 146.1(12) . .
W10 O53 W10 118.8(15) 11_575 .
W10 O54 W11 155.1(13) . .
W11 O55 W15 144.4(13) . .
W11 O55 W15B 143.4(12) . .
W11 O56 W11 95.4(10) 11_575 .
P4B O56 W11 120.3(11) . .
P5 O56 W11 122.2(10) . .
P5 O56 W11 122.2(10) . 11_575
W11 O57 W11 117.9(15) . 11_575
W11 O59 W12 156.6(12) . .
W12 O60 Cu2 149.4(18) . 4_565
W12 O61 W12 119.0(15) 11_575 .
W12 O62 W12 95.2(10) . 11_575
P5 O62 W12 120.2(11) . 11_575
P5 O62 W12 120.2(11) . .
P5B O62 W12 122.1(11) . .
W12 O63 W14B 144.4(13) . .
W12 O63 W15 143.3(12) . .
W13 O64 W12 154.1(12) . .
W13 O65 Cu3 166.8(17) . 6_654
W13 O66 W13 119.8(14) 11_575 .
W13 O66 K0AA 107.6(12) . .
W13 O66 K0AA 107.6(12) 11_575 .
W13 O67 W13 95.9(10) . 11_575
P5B O67 W13 120.6(10) . .
P6 O67 W13 122.1(10) . 11_575
P6 O67 W13 122.1(10) . .
W13 O68 W14 144.3(13) . .
W13 O68 W14B 144.3(12) . .
W14 O69 Na2 95.4(13) . .
W14 O69 Na0A 113.3(18) . .
P6 O69 W14 136(2) . .
P6 O69 Na2 128(2) . .
P6 O69 O76 101(3) . 7_645
P6 O69 Na0A 110(2) . .
Na2 O69 Na0A 17.9(11) . .
O76 O69 W14 93(2) 7_645 .
O76 O69 Na2 72.2(18) 7_645 .
O76 O69 Na0A 72.9(18) 7_645 .
W14 O70 Cu4B 148(2) . 7_645
W14 O71 W15 171(3) . .
W14 O71 Na2 94.3(15) . .
W15 O71 Na2 90.9(14) . .
W14B O72 Cu2 134(2) . .
W15 O73 Na2 96.2(13) . .
W15 O73 Na0A 114.6(18) . .
P5 O73 W15 134(2) . .
P5 O73 Na2 130(2) . .
P5 O73 Na0A 112(2) . .
Na2 O73 Na0A 18.4(12) . .
W15 O74 W16 167(3) . .
W15 O74 Na2 94.3(15) . .
W16 O74 Na2 95.2(15) . .
W15 O75 Cu2 153(3) . .
W16 O76 Na2 97.9(13) . .
W16 O76 Na0A 115.9(18) . .
P4 O76 W16 134(2) . .
P4 O76 Na2 128(2) . .
P4 O76 O69 98(2) . 7_645
P4 O76 Na0A 110(2) . .
Na2 O76 Na0A 18.0(11) . .
O69 O76 W16 96(2) 7_645 .
O69 O76 Na2 73.6(18) 7_645 .
O69 O76 Na0A 73.4(18) 7_645 .
O79 O79 K0AA 71.6(17) 11_575 .
O4BA O80 K0AA 107(5) 6_654 .
W15B O82 Na2 98.0(13) . .
W15B O82 Na0A 116.0(18) . .
P4B O82 W15B 133(2) . .
P4B O82 Na2 129(2) . .
P4B O82 Na0A 111(2) . .
Na2 O82 Na0A 18.0(11) . .
W14B O83 Na2 97.8(14) . .
W14B O83 Na0A 115.6(18) . .
P5B O83 W14B 139(2) . .
P5B O83 Na2 123(2) . .
P5B O83 Na0A 106(2) . .
Na2 O83 Na0A 17.8(11) . .
W15B O84 K2B 110(2) . .
W15B O85 Na2 98.1(15) . .
O86 O85 W15B 168(3) 7_645 .
O86 O85 Na2 73(2) 7_645 .
W14B O86 Na2 96.0(15) . .
O85 O86 W14B 173(3) 7_645 .
O85 O86 Na2 78(2) 7_645 .
W14B O87 W15B 167(3) . .
W14B O87 Na2 94.9(16) . .
W15B O87 Na2 92.6(13) . .
O0BA O4AA Cu1 103(4) . .
O0BA O4AA Cu5A 89(4) . .
O3AA O3AA Cu2 98(4) 4_565 .
Cu5B O7AA K2B 105(3) . .
Na2 Na0A Na2 180.0 . 13_665
Na2 Na0A O69 78.9(13) . 7_645
Na2 Na0A O69 101.1(13) 13_665 7_645
Na2 Na0A O69 78.9(13) . .
Na2 Na0A O69 101.1(13) 13_665 .
Na2 Na0A O73 101.2(14) 13_665 .
Na2 Na0A O73 101.2(14) 13_665 7_645
Na2 Na0A O73 78.8(14) . .
Na2 Na0A O73 78.8(14) . 7_645
Na2 Na0A O76 78.1(13) . .
Na2 Na0A O76 101.9(13) 13_665 .
Na2 Na0A O76 78.1(13) . 7_645
Na2 Na0A O76 101.9(13) 13_665 7_645
Na2 Na0A O82 101.8(13) 13_665 7_645
Na2 Na0A O82 78.2(13) . 7_645
Na2 Na0A O82 101.8(13) 13_665 .
Na2 Na0A O82 78.2(13) . .
Na2 Na0A O83 102.9(13) 13_665 .
Na2 Na0A O83 77.1(13) . .
Na2 Na0A Na0A 180.00(2) . 13_665
O69 Na0A O69 158(3) . 7_645
O73 Na0A O69 103.4(13) . 7_645
O73 Na0A O69 103.4(13) 7_645 .
O73 Na0A O69 72.1(12) . .
O73 Na0A O69 72.1(12) 7_645 7_645
O73 Na0A O73 158(3) 7_645 .
O73 Na0A O76 105.0(13) 7_645 .
O73 Na0A O76 105.0(13) . 7_645
O73 Na0A O76 70.2(12) 7_645 7_645
O73 Na0A O76 70.2(12) . .
O73 Na0A O82 34.7(11) 7_645 7_645
O73 Na0A O82 138.0(16) . 7_645
O76 Na0A O69 33.7(11) 7_645 .
O76 Na0A O69 138.8(16) . .
O76 Na0A O69 33.7(11) . 7_645
O76 Na0A O69 138.8(16) 7_645 7_645
O76 Na0A O76 156(3) . 7_645
O82 Na0A O82 156(3) 7_645 .
O82 Na0A O83 104.5(13) 7_645 .
O82 Na0A O83 70.0(11) . .
Na0A Na0A Na2 0.000(8) 13_665 13_665
Na0A Na0A O69 101.1(13) 13_665 .
Na0A Na0A O69 101.1(13) 13_665 7_645
Na0A Na0A O73 101.2(14) 13_665 7_645
Na0A Na0A O73 101.2(14) 13_665 .
Na0A Na0A O76 101.9(13) 13_665 .
Na0A Na0A O76 101.9(13) 13_665 7_645
Na0A Na0A O82 101.8(13) 13_665 .
Na0A Na0A O82 101.8(13) 13_665 7_645
Na0A Na0A O83 102.9(13) 13_665 .
Na1 Na3 Na1 178(7) . 2_655
Na1 Na3 O8 101(2) 2_655 12_655
Na1 Na3 O8 101(2) 2_655 .
Na1 Na3 O8 81(4) . .
Na1 Na3 O8 81(4) . 12_655
Na1 Na3 O28 78.8(19) . .
Na1 Na3 O28 100.5(14) 2_655 12_655
Na1 Na3 O28 100.5(14) 2_655 .
Na1 Na3 O28 78.7(19) . 12_655
Na1 Na3 O35 100(2) 2_655 .
Na1 Na3 O35 78(5) . .
Na1 Na3 Na3 178(5) . 2_655
O8 Na3 O8 72.3(17) 12_655 .
O8 Na3 O28 70.3(7) 12_655 12_655
O8 Na3 O28 140(2) 12_655 .
O8 Na3 O28 70.3(7) . .
O8 Na3 O28 140(2) . 12_655
O8 Na3 O35 137.5(15) . .
O8 Na3 O35 137.5(15) 12_655 .
O28 Na3 O28 137(2) 12_655 .
O35 Na3 O28 70.0(13) . 12_655
O35 Na3 O28 70.0(13) . .
Na3 Na3 Na1 0.6(17) 2_655 2_655
Na3 Na3 O8 100.9(13) 2_655 12_655
Na3 Na3 O8 100.9(13) 2_655 .
Na3 Na3 O28 100.7(13) 2_655 12_655
Na3 Na3 O28 100.7(12) 2_655 .
Na3 Na3 O35 100.6(13) 2_655 .
Cu4A O0BA Cu5A 72(2) . .
O4AA O0BA Cu5A 61(4) . .
O4AA O0BA Cu4A 93(4) . .
O4AA O0BA Cu4B 106(4) . .
O80 O4BA Cu3 95(7) 6_655 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
W1 K0AA 4.10(2) 6_655
W1 K4 3.747(11) .
W1 O1 1.919(13) .
W1 O2 1.941(4) .
W1 O2AA 1.720(19) .
W1 O5 1.99(2) .
W1 O6 1.868(18) .
W1 O7 2.226(16) .
W2 Na1 3.63(2) .
W2 O6 1.918(19) .
W2 O8 2.183(16) .
W2 O9 1.913(4) .
W2 O11 1.922(18) .
W2 O12 1.723(16) .
W2 O13 1.877(18) .
W3 K0AA 3.95(3) 6_655
W3 O5 1.94(2) .
W3 O10 2.258(17) .
W3 O11 1.882(18) .
W3 O14 1.931(14) .
W3 O15 1.722(19) .
W3 O16 1.90(2) .
W4 Na1 3.668(14) .
W4 O13 1.876(18) .
W4 O21 1.959(18) .
W4 O22 1.719(17) .
W4 O23 1.888(18) .
W4 O24 1.909(18) .
W4 O28 2.179(16) .
W5 O16 1.91(2) .
W5 O17 1.924(13) .
W5 O18 2.278(16) .
W5 O19 1.72(2) .
W5 O20 1.95(2) .
W5 O21 1.882(18) .
W6 O20 1.93(2) .
W6 O24 1.857(18) .
W6 O25 1.720(19) .
W6 O26 1.930(14) .
W6 O27 2.264(16) .
W6 O30 1.89(2) .
W7 O1BA 2.261(16) 2_655
W7 O29 1.886(19) .
W7 O30 1.96(2) .
W7 O31 1.724(19) .
W7 O32 1.919(15) .
W7 O33 1.984(8) .
W8 Na1 3.69(3) .
W8 O23 1.911(18) .
W8 O23 1.912(18) 12_655
W8 O29 1.889(19) 12_655
W8 O29 1.889(19) .
W8 O34 1.72(2) .
W8 O35 2.24(2) .
W9 O38 1.71(2) .
W9 O45 1.88(2) .
W9 O46 1.99(2) .
W9 O47 1.919(15) .
W9 O48 1.90(3) .
W9 O49 2.240(18) .
W10 O48 1.92(3) .
W10 O50 2.245(18) .
W10 O51 1.87(2) .
W10 O52 1.74(2) .
W10 O53 1.922(15) .
W10 O54 1.92(3) .
W11 O54 1.95(3) .
W11 O55 1.88(2) .
W11 O56 2.240(18) .
W11 O57 1.934(15) .
W11 O58 1.72(2) .
W11 O59 1.92(3) .
W12 O59 1.97(3) .
W12 O60 1.71(2) .
W12 O61 1.921(15) .
W12 O62 2.241(18) .
W12 O63 1.87(2) .
W12 O64 1.97(3) .
W13 K0AA 3.96(2) .
W13 O46 1.88(2) 7_645
W13 O64 1.92(3) .
W13 O65 1.72(2) .
W13 O66 1.919(14) .
W13 O67 2.235(18) .
W13 O68 1.871(19) .
W14 W16 1.905(3) 7_645
W14 Na2 3.635(12) .
W14 O45 1.99(2) 7_645
W14 O68 1.99(2) .
W14 O69 2.18(3) .
W14 O70 1.74(3) .
W14 O71 1.81(4) .
W14B Na2 3.642(12) .
W14B O63 1.96(2) .
W14B O68 2.00(2) .
W14B O72 1.75(3) .
W14B O83 2.10(3) .
W14B O86 1.89(4) .
W14B O87 1.80(4) .
W15 Na2 3.618(13) .
W15 O55 1.99(2) .
W15 O63 1.99(2) .
W15 O71 1.95(4) .
W15 O73 2.20(3) .
W15 O74 1.84(4) .
W15 O75 1.69(4) .
W15B K2B 3.97(3) .
W15B Na2 3.689(12) .
W15B O51 2.02(2) .
W15B O55 1.94(2) .
W15B O82 2.17(3) .
W15B O84 1.67(4) .
W15B O85 1.79(4) .
W15B O87 1.99(4) .
W16 Na2 3.674(12) .
W16 O44 1.69(4) .
W16 O45 1.99(2) .
W16 O51 1.99(2) .
W16 O74 1.90(4) .
W16 O76 2.16(3) .
Cu1 O22 2.09(2) .
Cu1 O36 2.11(3) .
Cu1 O37 2.42(3) .
Cu1 O38 2.09(2) .
Cu1 O39 2.09(5) .
Cu1 O40 2.16(6) .
Cu1 O4AA 2.27(5) .
Cu5A Cu4A 2.79(8) .
Cu5A K2B 3.80(7) .
Cu5A O39 1.20(6) .
Cu5A O4AA 2.08(8) .
Cu5A O0BA 2.38(8) .
Cu3 Cu3 2.59(4) 4_566
Cu3 O15 2.14(3) .
Cu3 O65 2.09(3) 6_655
Cu3 O3BA 1.22(7) .
Cu3 O4BA 2.00(14) .
Cu4A O2BA 1.82(11) .
Cu4A O19 1.93(5) .
Cu4A O44 2.02(6) .
Cu4A O0BA 2.33(7) .
Cu4B O2BA 1.41(10) .
Cu4B O19 2.04(3) .
Cu4B O44 2.43(5) .
Cu4B O70 1.95(4) 7_645
Cu4B O0BA 2.27(6) .
Cu2 O60 1.99(3) 4_565
Cu2 O72 2.40(5) .
Cu2 O75 2.05(4) .
Cu2 O3AA 2.35(5) .
Cu2 O6AA 1.10(5) .
Cu5B K2B 3.59(5) .
Cu5B O7AA 1.29(5) .
K0AA O1 3.26(4) 6_654
K0AA O5 3.03(3) 6_654
K0AA O5 3.03(3) 16_654
K0AA O14 3.01(4) 6_654
K0AA O46 3.24(3) 7_645
K0AA O46 3.24(3) 13_665
K0AA O66 2.93(4) .
K0AA O79 2.86(9) .
K0AA O79 2.86(9) 11_575
K0AA O80 2.83(4) 11_575
K0AA O80 2.83(4) .
K2 K2B 3.13(4) .
K2 K2B 3.13(4) 4_565
K2 O0CA 2.19(11) .
K2 O0CA 2.19(11) 4_565
K2 O41 3.31(6) 4_565
K2 O41 3.31(6) .
K2 O42 3.16(6) 4_565
K2 O42 3.16(6) .
K2 O81 2.00(11) .
K2 O81 2.00(11) 4_565
K2B K2B 3.84(7) 4_565
K2B O0CA 2.83(12) 4_565
K2B O0CA 1.42(10) .
K2B O84 3.08(6) .
K2B O7AA 3.03(6) .
K4 O2 3.12(3) .
K4 O2AA 2.73(2) .
K4 O2AA 2.73(2) 12_655
K4 O4 2.91(2) .
K4 O12 2.82(2) 4_566
K4 O12 2.82(2) 9_666
P1 O7 1.55(3) .
P1 O8 1.495(17) .
P1 O8 1.495(17) 11_565
P1 O10 1.57(3) .
P2 O18 1.54(3) .
P2 O27 1.54(3) .
P2 O28 1.501(17) .
P2 O28 1.501(17) 11_565
P3 O1BA 1.55(3) 2_655
P3 O1BA 1.55(3) .
P3 O35 1.49(2) 2_655
P3 O35 1.49(2) .
P4 P6 2.09(3) 13_665
P4 O49 1.69(3) .
P4 O50 1.73(3) .
P4 O76 1.52(3) .
P4 O76 1.52(3) 11_575
P4B O50 1.68(3) .
P4B O56 1.66(3) .
P4B O82 1.53(3) 11_575
P4B O82 1.53(3) .
P5 O56 1.69(4) .
P5 O62 1.70(3) .
P5 O73 1.48(3) .
P5 O73 1.48(3) 11_575
P5B O62 1.64(4) .
P5B O67 1.75(3) .
P5B O83 1.53(3) .
P5B O83 1.53(3) 11_575
P6 O49 1.70(3) 13_665
P6 O67 1.67(3) .
P6 O69 1.47(3) .
P6 O69 1.47(3) 11_575
Na1 O8 2.67(3) .
Na1 O8 2.67(3) 12_655
Na1 O9 2.95(4) .
Na1 O13 2.94(2) .
Na1 O13 2.94(2) 12_655
Na1 O23 2.97(3) 12_655
Na1 O23 2.97(3) .
Na1 O28 2.705(19) 12_655
Na1 O28 2.705(19) .
Na1 O35 2.64(4) .
Na1 Na3 2.32(7) 2_655
Na1 Na3 0.82(6) .
Na2 O69 2.71(4) .
Na2 O69 2.71(3) 7_645
Na2 O73 2.64(4) 7_645
Na2 O73 2.64(4) .
Na2 O76 2.69(3) .
Na2 O76 2.69(3) 7_645
Na2 O82 2.69(3) 7_645
Na2 O82 2.69(3) .
Na2 O83 2.70(3) 7_645
Na2 O83 2.70(3) .
Na2 Na0A 0.85(5) .
Na2 Na0A 2.30(7) 13_665
O8 Na3 2.68(5) .
O28 Na3 2.74(3) .
O35 Na3 2.69(7) .
O69 O76 1.59(5) 7_645
O69 Na0A 2.74(4) .
O73 Na0A 2.67(4) .
O76 Na0A 2.73(4) .
O79 O79 1.81(16) 11_575
O80 O4BA 1.63(14) 6_654
O82 Na0A 2.73(4) .
O83 Na0A 2.76(4) .
O85 O86 1.50(5) 7_645
O0AA O0AA 1.33(8) 11_575
O4AA O0BA 1.19(6) .
O3AA O3AA 1.13(8) 4_565
Na0A Na0A 1.45(11) 13_665
Na3 Na3 1.51(12) 2_655
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 -0.015 0.500 1057 278 ' '
2 0.500 -0.006 0.000 1057 278 ' '
3 0.250 0.250 0.250 519 177 ' '
4 0.750 0.250 0.250 518 177 ' '
5 0.250 0.750 0.750 518 177 ' '
6 0.750 0.750 0.750 519 177 ' '
