#------------------------------------------------------------------------------
#$Date: 2017-09-02 01:59:54 +0300 (Sat, 02 Sep 2017) $
#$Revision: 200098 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/63/4126343.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_4126343
loop_
_publ_author_name
'Moussawi, Mhamad Aly'
'Leclerc-Laronze, Nathalie'
'Floquet, Sébastien'
'Abramov, Pavel A.'
'Sokolov, Maxim Nailyevich'
'Cordier, Stephane'
'Ponchel, Anne'
'Monflier, Eric'
'Bricout, Herve'
'Landy, David'
'Haouas, Mohamed'
'Marrot, Jerome'
'Cadot, Emmanuel'
_publ_section_title
;
 Polyoxometalate, Cationic Cluster and γ-Cyclodextrin. From
 Primary Interactions to Supramolecular Hybrid Materials.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.7b07317
_journal_year                    2017
_chemical_absolute_configuration ad
_chemical_formula_sum            'C96 H206 Cl1.2 Cs Na6.2 O165 P2 W18'
_chemical_formula_weight         7689.82
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.2589(16)
_cell_length_b                   31.374(3)
_cell_length_c                   41.297(3)
_cell_measurement_reflns_used    9493
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.02
_cell_measurement_theta_min      2.33
_cell_volume                     22362(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick 2015)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1167
_diffrn_reflns_av_unetI/netI     0.0810
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            249509
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        25.061
_diffrn_reflns_theta_max         25.061
_diffrn_reflns_theta_min         2.183
_diffrn_source                   microsource
_exptl_absorpt_coefficient_mu    9.529
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2014/5
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.284
_exptl_crystal_description       platelet
_exptl_crystal_F_000             14430
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.020
_exptl_transmission_factor_max   0.7452
_exptl_transmission_factor_min   0.4689
_refine_diff_density_max         6.344
_refine_diff_density_min         -6.723
_refine_diff_density_rms         0.575
_refine_ls_abs_structure_details
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.213(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2330
_refine_ls_number_reflns         38493
_refine_ls_number_restraints     2915
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.1451
_refine_ls_R_factor_gt           0.1302
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0933P)²+4675.1694P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3100
_refine_ls_wR_factor_ref         0.3181
_reflns_Friedel_coverage         0.878
_reflns_Friedel_fraction_full    0.978
_reflns_Friedel_fraction_max     0.978
_reflns_number_gt                32586
_reflns_number_total             38493
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            nl86.cif
_cod_data_source_block           nl86
_cod_original_formula_sum        'C96 H206 Cl1.20 Cs Na6.20 O165 P2 W18'
_cod_database_code               4126343
_shelx_shelxl_version_number     2014/7
_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_min   0.162
_shelx_estimated_absorpt_t_max   0.832
_exptl_absorpt_special_details   'Blessing, Acta Cryst. (1995) A51, 33-38'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
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
W1 W 0.39087(7) 0.14415(3) 0.17699(3) 0.0310(3) Uani 1 1 d . U
W2 W 0.48902(6) 0.14408(3) 0.10608(2) 0.0243(2) Uani 1 1 d . U
W3 W 0.58675(7) 0.14180(3) 0.17705(3) 0.0290(3) Uani 1 1 d . U
W4 W 0.68684(6) 0.04251(3) 0.15059(3) 0.0249(2) Uani 1 1 d . U
W5 W 0.57878(6) 0.04452(3) 0.22752(2) 0.0240(3) Uani 1 1 d . U
W6 W 0.38459(6) 0.04665(3) 0.22667(3) 0.0282(3) Uani 1 1 d . U
W7 W 0.27869(6) 0.04956(3) 0.14896(3) 0.0286(3) Uani 1 1 d . U
W8 W 0.37764(6) 0.04956(3) 0.07909(2) 0.0246(2) Uani 1 1 d . U
W9 W 0.59057(5) 0.04656(3) 0.08000(2) 0.0233(2) Uani 1 1 d . U
W10 W 0.58300(5) -0.07291(3) 0.07902(2) 0.0262(2) Uani 1 1 d . U
W11 W 0.68010(5) -0.07728(3) 0.14922(3) 0.0228(2) Uani 1 1 d . U
W12 W 0.57242(6) -0.07465(3) 0.22597(2) 0.0248(3) Uani 1 1 d . U
W13 W 0.37732(6) -0.07281(3) 0.22587(3) 0.0301(3) Uani 1 1 d . U
W14 W 0.27291(6) -0.07039(3) 0.14837(3) 0.0315(3) Uani 1 1 d . U
W15 W 0.36986(6) -0.06990(3) 0.07851(3) 0.0277(3) Uani 1 1 d . U
W16 W 0.47019(6) -0.16969(3) 0.10335(3) 0.0318(3) Uani 1 1 d . U
W17 W 0.56841(6) -0.17175(3) 0.17440(3) 0.0269(3) Uani 1 1 d . U
W18 W 0.37296(6) -0.16934(3) 0.17489(3) 0.0357(3) Uani 1 1 d . U
P1 P 0.4814(4) 0.05049(16) 0.15249(14) 0.0213(11) Uani 1 1 d . U
P2 P 0.4778(4) -0.07725(17) 0.15061(15) 0.0227(11) Uani 1 1 d . U
O1 O 0.3235(11) 0.1822(5) 0.1926(5) 0.034(3) Uani 1 1 d . U
O2 O 0.4077(10) 0.1694(5) 0.1345(4) 0.027(2) Uani 1 1 d . U
O3 O 0.3956(11) 0.1020(5) 0.2095(4) 0.030(2) Uani 1 1 d . U
O4 O 0.4805(11) 0.1723(5) 0.1908(4) 0.0285(13) Uani 1 1 d . U
O5 O 0.3212(9) 0.1056(5) 0.1550(4) 0.0278(16) Uani 1 1 d . U
O6 O 0.4884(9) 0.1012(4) 0.1530(4) 0.0217(15) Uani 1 1 d . U
O7 O 0.4915(9) 0.1804(4) 0.0786(4) 0.0235(17) Uani 1 1 d . U
O8 O 0.5656(10) 0.1657(5) 0.1346(4) 0.025(2) Uani 1 1 d . U
O9 O 0.5653(9) 0.1047(5) 0.0920(4) 0.0212(19) Uani 1 1 d . U
O10 O 0.4175(9) 0.1039(5) 0.0895(4) 0.0196(19) Uani 1 1 d . U
O11 O 0.6544(10) 0.1758(5) 0.1892(4) 0.030(2) Uani 1 1 d . U
O12 O 0.6507(10) 0.1021(5) 0.1602(4) 0.027(2) Uani 1 1 d . U
O13 O 0.5763(11) 0.1025(5) 0.2089(4) 0.027(2) Uani 1 1 d . U
O14 O 0.6902(9) -0.0064(5) 0.1409(4) 0.026(2) Uani 1 1 d . U
O15 O 0.7959(10) 0.0535(6) 0.1596(4) 0.036(3) Uani 1 1 d . U
O16 O 0.6834(9) 0.0533(5) 0.1053(4) 0.022(2) Uani 1 1 d . U
O17 O 0.6496(10) 0.0316(5) 0.1940(4) 0.027(2) Uani 1 1 d . U
O18 O 0.5553(10) 0.0372(5) 0.1338(4) 0.0285(13) Uani 1 1 d . U
O19 O 0.6390(11) 0.0535(5) 0.2586(4) 0.031(3) Uani 1 1 d . U
O20 O 0.5693(9) -0.0075(5) 0.2321(4) 0.025(2) Uani 1 1 d . U
O21 O 0.4775(10) 0.0517(4) 0.2501(4) 0.0222(19) Uani 1 1 d . U
O22 O 0.4831(10) 0.0358(4) 0.1877(3) 0.0199(17) Uani 1 1 d . U
O23 O 0.3914(10) -0.0067(5) 0.2327(4) 0.026(2) Uani 1 1 d . U
O24 O 0.3211(10) 0.0590(5) 0.2595(4) 0.0279(15) Uani 1 1 d . U
O25 O 0.3149(10) 0.0384(5) 0.1908(4) 0.028(2) Uani 1 1 d . U
O26 O 0.1841(9) 0.0564(4) 0.1558(4) 0.023(3) Uani 1 1 d . U
O27 O 0.2727(9) -0.0060(5) 0.1445(4) 0.029(2) Uani 1 1 d . U
O28 O 0.2836(10) 0.0599(5) 0.1025(4) 0.028(2) Uani 1 1 d . U
O29 O 0.4025(10) 0.0342(5) 0.1347(4) 0.0253(18) Uani 1 1 d . U
O30 O 0.3429(10) 0.0607(6) 0.0400(4) 0.033(3) Uani 1 1 d . U
O31 O 0.3634(10) -0.0053(5) 0.0785(4) 0.0304(14) Uani 1 1 d . U
O32 O 0.4906(9) 0.0434(5) 0.0728(4) 0.0259(12) Uani 1 1 d . U
O33 O 0.5984(9) -0.0060(5) 0.0797(4) 0.0235(17) Uani 1 1 d . U
O34 O 0.6210(10) 0.0531(6) 0.0432(4) 0.031(3) Uani 1 1 d . U
O35 O 0.6147(10) -0.0836(5) 0.0396(4) 0.028(3) Uani 1 1 d . U
O36 O 0.4875(10) -0.0630(5) 0.0721(4) 0.0286(16) Uani 1 1 d . U
O37 O 0.6745(9) -0.0843(5) 0.1042(4) 0.024(2) Uani 1 1 d . U
O38 O 0.5566(11) -0.1326(5) 0.0890(4) 0.0335(15) Uani 1 1 d . U
O39 O 0.5510(9) -0.0654(5) 0.1333(4) 0.0203(17) Uani 1 1 d . U
O40 O 0.7718(9) -0.0926(5) 0.1576(4) 0.022(3) Uani 1 1 d . U
O41 O 0.6394(10) -0.1353(5) 0.1556(4) 0.030(2) Uani 1 1 d . U
O42 O 0.6451(10) -0.0663(6) 0.1928(4) 0.031(2) Uani 1 1 d . U
O43 O 0.6352(11) -0.0881(6) 0.2584(4) 0.037(3) Uani 1 1 d . U
O44 O 0.5642(10) -0.1318(5) 0.2098(4) 0.0279(15) Uani 1 1 d . U
O45 O 0.4704(11) -0.0839(5) 0.2473(4) 0.028(2) Uani 1 1 d . U
O46 O 0.4748(10) -0.0636(5) 0.1874(4) 0.0242(18) Uani 1 1 d . U
O47 O 0.3159(10) -0.0814(5) 0.2557(5) 0.030(2) Uani 1 1 d . U
O48 O 0.3117(10) -0.0631(5) 0.1903(4) 0.028(2) Uani 1 1 d . U
O49 O 0.3832(10) -0.1303(5) 0.2103(5) 0.028(2) Uani 1 1 d . U
O50 O 0.1840(10) -0.0749(5) 0.1518(5) 0.035(2) Uani 1 1 d . U
O51 O 0.2719(10) -0.0762(5) 0.1029(5) 0.031(2) Uani 1 1 d . U
O52 O 0.2951(10) -0.1272(5) 0.1546(5) 0.034(2) Uani 1 1 d . U
O53 O 0.4020(9) -0.0617(5) 0.1361(4) 0.0230(18) Uani 1 1 d . U
O54 O 0.3324(10) -0.0805(6) 0.0407(4) 0.033(3) Uani 1 1 d . U
O55 O 0.4016(10) -0.1272(5) 0.0873(4) 0.031(2) Uani 1 1 d . U
O56 O 0.4694(11) -0.2072(5) 0.0711(4) 0.032(3) Uani 1 1 d . U
O57 O 0.3968(11) -0.1924(5) 0.1329(5) 0.037(2) Uani 1 1 d . U
O58 O 0.5454(10) -0.1965(5) 0.1325(4) 0.031(2) Uani 1 1 d . U
O59 O 0.4735(10) -0.1258(4) 0.1505(4) 0.0264(16) Uani 1 1 d . U
O60 O 0.6260(10) -0.2093(5) 0.1910(5) 0.031(3) Uani 1 1 d . U
O61 O 0.4680(10) -0.1930(5) 0.1891(4) 0.030(2) Uani 1 1 d . U
O62 O 0.3132(9) -0.2051(5) 0.1907(4) 0.0259(12) Uani 1 1 d . U
O1A O 0.6403(6) -0.1934(5) 0.3218(4) 0.032(2) Uani 1 1 d D U
C2A C 0.6980(16) -0.2188(8) 0.3093(7) 0.033(2) Uani 1 1 d . U
O3A O 0.7187(11) -0.2054(5) 0.2730(5) 0.033(2) Uani 1 1 d . U
C4A C 0.7440(14) -0.1645(8) 0.2710(7) 0.0284(19) Uani 1 1 d . U
C5A C 0.8284(14) -0.1609(7) 0.2883(7) 0.0277(18) Uani 1 1 d . U
C6A C 0.8111(17) -0.1759(8) 0.3252(7) 0.035(2) Uani 1 1 d . U
C7A C 0.7748(17) -0.2204(8) 0.3262(7) 0.035(2) Uani 1 1 d . U
O8A O 0.8624(10) -0.1226(5) 0.2904(5) 0.032(2) Uani 1 1 d . U
C9A C 0.9265(16) -0.1189(9) 0.2688(7) 0.035(2) Uani 1 1 d . U
O10A O 0.9123(11) -0.0941(5) 0.2390(4) 0.0335(15) Uani 1 1 d . U
C11A C 0.8776(16) -0.0528(8) 0.2510(7) 0.033(2) Uani 1 1 d . U
C12A C 0.9535(16) -0.0288(8) 0.2642(7) 0.036(2) Uani 1 1 d . U
C13A C 0.9817(16) -0.0516(8) 0.2953(6) 0.035(2) Uani 1 1 d . U
C14A C 0.9962(15) -0.0986(9) 0.2894(6) 0.035(2) Uani 1 1 d . U
O15A O 0.9332(10) 0.0157(6) 0.2758(4) 0.033(2) Uani 1 1 d . U
C16A C 0.9695(16) 0.0460(8) 0.2570(7) 0.038(2) Uani 1 1 d . U
O17A O 0.9044(10) 0.0662(6) 0.2380(4) 0.034(2) Uani 1 1 d . U
C18A C 0.8439(16) 0.0872(9) 0.2544(7) 0.037(2) Uani 1 1 d . U
C19A C 0.8800(16) 0.1199(9) 0.2781(7) 0.0341(19) Uani 1 1 d . U
C20A C 0.9366(16) 0.0973(8) 0.3010(7) 0.035(2) Uani 1 1 d . U
C21A C 1.0044(15) 0.0769(8) 0.2822(7) 0.037(2) Uani 1 1 d . U
O22A O 0.8174(11) 0.1379(6) 0.2988(4) 0.034(2) Uani 1 1 d . U
C23A C 0.7908(15) 0.1805(8) 0.2949(7) 0.0324(18) Uani 1 1 d . U
O24A O 0.7182(9) 0.1805(5) 0.2828(4) 0.0259(12) Uani 1 1 d . U
C25A C 0.6643(15) 0.1627(9) 0.3020(7) 0.034(2) Uani 1 1 d . U
C26A C 0.6587(15) 0.1853(8) 0.3321(7) 0.033(2) Uani 1 1 d . U
C27A C 0.7345(15) 0.1875(8) 0.3484(7) 0.033(2) Uani 1 1 d . U
C28A C 0.7955(15) 0.2065(9) 0.3229(7) 0.034(2) Uani 1 1 d . U
O29A O 0.5972(10) 0.1706(5) 0.3526(5) 0.033(2) Uani 1 1 d . U
C30A C 0.5345(16) 0.1970(8) 0.3593(7) 0.034(2) Uani 1 1 d . U
O31A O 0.4665(9) 0.1845(3) 0.3449(4) 0.034(2) Uani 1 1 d D U
C32A C 0.4395(7) 0.1439(4) 0.3528(2) 0.0320(19) Uani 1 1 d D U
C33A C 0.4257(13) 0.1386(7) 0.3885(3) 0.0277(18) Uani 1 1 d D U
C34A C 0.4933(11) 0.1509(4) 0.4060(6) 0.0329(19) Uani 1 1 d D U
C35A C 0.5272(12) 0.1938(4) 0.3978(6) 0.033(2) Uani 1 1 d D U
O36A O 0.3957(10) 0.1010(5) 0.3981(4) 0.027(2) Uani 1 1 d . U
C37A C 0.3191(15) 0.0975(8) 0.4083(7) 0.0307(19) Uani 1 1 d . U
O38A O 0.2746(9) 0.0679(3) 0.3861(5) 0.035(2) Uani 1 1 d D U
C39A C 0.3029(10) 0.0259(3) 0.3824(3) 0.045(2) Uani 1 1 d D U
C40A C 0.3032(17) 0.0054(8) 0.4130(7) 0.040(2) Uani 1 1 d . U
C41A C 0.3414(12) 0.0281(4) 0.4368(7) 0.031(2) Uani 1 1 d D U
C42A C 0.3134(12) 0.0730(4) 0.4407(7) 0.031(2) Uani 1 1 d D U
O43A O 0.3416(11) -0.0354(6) 0.4133(5) 0.038(3) Uani 1 1 d . U
C44A C 0.2884(17) -0.0741(8) 0.4203(7) 0.037(2) Uani 1 1 d . U
O45A O 0.2616(11) -0.0954(6) 0.3955(5) 0.039(2) Uani 1 1 d . U
C46A C 0.3236(10) -0.1056(7) 0.3702(4) 0.038(2) Uani 1 1 d D U
C47A C 0.3681(17) -0.1429(9) 0.3898(7) 0.039(2) Uani 1 1 d . U
C48A C 0.4036(18) -0.1221(9) 0.4164(8) 0.042(2) Uani 1 1 d . U
C49A C 0.3465(10) -0.1040(6) 0.4426(4) 0.040(2) Uani 1 1 d D U
O50A O 0.4315(11) -0.1542(6) 0.3638(5) 0.038(2) Uani 1 1 d . U
C51A C 0.4184(17) -0.1992(8) 0.3511(7) 0.037(2) Uani 1 1 d . U
O52A O 0.4300(11) -0.1962(5) 0.3154(4) 0.031(2) Uani 1 1 d . U
C53A C 0.5048(16) -0.1818(8) 0.3075(7) 0.036(2) Uani 1 1 d D U
C54A C 0.5660(7) -0.2091(6) 0.3292(6) 0.032(2) Uani 1 1 d D U
C55A C 0.5488(16) -0.2152(8) 0.3618(6) 0.031(2) Uani 1 1 d . U
C56A C 0.4663(18) -0.2302(8) 0.3635(7) 0.038(2) Uani 1 1 d . U
C57A C 0.7544(16) -0.1537(9) 0.2359(7) 0.0349(19) Uani 1 1 d . U
O58A O 0.8067(13) -0.1854(7) 0.2205(5) 0.052(3) Uani 1 1 d . U
O59A O 0.8851(12) -0.1769(6) 0.3414(5) 0.047(3) Uani 1 1 d . U
O60A O 0.7614(14) -0.2337(7) 0.3585(5) 0.056(4) Uani 1 1 d . U
C61A C 0.8549(16) -0.0336(9) 0.2173(7) 0.0349(19) Uani 1 1 d . U
O62A O 0.9304(14) -0.0235(11) 0.1980(6) 0.082(5) Uani 1 1 d . U
O63A O 1.0418(11) -0.0364(7) 0.3104(5) 0.042(3) Uani 1 1 d . U
O64A O 1.0077(11) -0.1217(6) 0.3172(4) 0.037(3) Uani 1 1 d . U
C65A C 0.7865(11) 0.1090(5) 0.2341(4) 0.036(2) Uani 1 1 d D U
O66A O 0.8243(8) 0.1394(4) 0.2144(3) 0.0286(16) Uani 1 1 d D U
O67A O 0.9679(11) 0.1297(5) 0.3235(4) 0.037(3) Uani 1 1 d . U
O68A O 1.0541(10) 0.0569(6) 0.3014(5) 0.036(3) Uani 1 1 d . U
C69A C 0.5802(15) 0.1596(8) 0.2790(7) 0.033(3) Uani 1 1 d . U
O70A O 0.5620(10) 0.2050(5) 0.2751(5) 0.035(2) Uani 1 1 d . U
O71A O 0.7359(10) 0.2067(5) 0.3755(5) 0.0304(14) Uani 1 1 d . U
O72A O 0.8675(10) 0.2006(5) 0.3401(4) 0.0235(17) Uani 1 1 d . U
C73A C 0.3730(8) 0.1348(7) 0.3304(4) 0.029(2) Uani 1 1 d D U
O74A O 0.3081(10) 0.1625(5) 0.3348(4) 0.0304(14) Uani 1 1 d D U
O75A O 0.4792(12) 0.1500(7) 0.4421(5) 0.052(4) Uani 1 1 d . U
O76A O 0.6056(12) 0.1965(7) 0.4150(6) 0.050(3) Uani 1 1 d . U
C77A C 0.2585(11) 0.0071(5) 0.3550(2) 0.055(3) Uani 1 1 d D U
O78A O 0.2677(12) 0.0285(6) 0.3256(3) 0.055(2) Uani 1 1 d D U
O79A O 0.3396(9) 0.0078(5) 0.4691(4) 0.025(3) Uani 1 1 d . U
O80A O 0.3581(12) 0.1017(6) 0.4623(5) 0.039(3) Uani 1 1 d . U
C81A C 0.2714(10) -0.1213(7) 0.3435(4) 0.040(3) Uani 1 1 d D U
O82A O 0.2332(15) -0.1610(8) 0.3508(6) 0.063(4) Uani 1 1 d . U
O83A O 0.4502(11) -0.1545(6) 0.4322(5) 0.040(3) Uani 1 1 d . U
O84A O 0.3909(10) -0.0855(5) 0.4671(3) 0.060(3) Uani 1 1 d D U
C85A C 0.5154(19) -0.1768(4) 0.2733(5) 0.043(3) Uani 1 1 d D U
O86A O 0.5096(17) -0.2168(4) 0.2579(4) 0.066(7) Uani 1 1 d D U
O87A O 0.6040(11) -0.2444(5) 0.3755(4) 0.030(3) Uani 1 1 d . U
O88A O 0.4528(14) -0.2305(7) 0.4024(5) 0.054(4) Uani 1 1 d . U
O1B O 0.0384(10) 0.0382(5) 0.4292(4) 0.033(2) Uani 1 1 d . U
C2B C -0.0097(15) 0.0747(8) 0.4264(7) 0.033(2) Uani 1 1 d . U
O3B O -0.0203(10) 0.0963(5) 0.4561(4) 0.033(2) Uani 1 1 d . U
C4B C 0.0536(14) 0.1112(8) 0.4695(7) 0.027(2) Uani 1 1 d . U
C5B C 0.0877(14) 0.1447(9) 0.4451(7) 0.0315(19) Uani 1 1 d . U
C6B C 0.1034(16) 0.1179(10) 0.4109(7) 0.039(2) Uani 1 1 d . U
C7B C 0.0230(16) 0.0999(8) 0.3988(7) 0.036(2) Uani 1 1 d . U
O8B O 0.1633(9) 0.1579(5) 0.4528(4) 0.029(2) Uani 1 1 d . U
C9B C 0.1627(15) 0.2025(8) 0.4632(7) 0.0302(19) Uani 1 1 d . U
O10B O 0.1702(10) 0.2032(5) 0.4984(4) 0.029(2) Uani 1 1 d . U
C11B C 0.2373(14) 0.1835(8) 0.5100(7) 0.028(2) Uani 1 1 d . U
C12B C 0.3063(14) 0.2102(8) 0.4967(6) 0.025(2) Uani 1 1 d . U
C13B C 0.3040(14) 0.2099(7) 0.4599(6) 0.025(2) Uani 1 1 d . U
C14B C 0.2263(14) 0.2254(8) 0.4465(6) 0.027(2) Uani 1 1 d . U
O15B O 0.3788(8) 0.1939(5) 0.5052(4) 0.016(2) Uani 1 1 d . U
C16B C 0.4181(16) 0.2168(9) 0.5301(7) 0.039(2) Uani 1 1 d D U
O17B O 0.4250(9) 0.1910(4) 0.5604(5) 0.039(2) Uani 1 1 d D U
C18B C 0.4568(12) 0.1502(4) 0.5592(7) 0.040(2) Uani 1 1 d D U
C19B C 0.5392(15) 0.1543(6) 0.5471(3) 0.0434(15) Uani 1 1 d D U
C20B C 0.5501(7) 0.1793(6) 0.5164(3) 0.049(2) Uani 1 1 d D U
C21B C 0.4903(17) 0.2235(10) 0.5207(7) 0.048(2) Uani 1 1 d D U
O22B O 0.5704(11) 0.1125(7) 0.5436(5) 0.045(2) Uani 1 1 d . U
C23B C 0.6520(16) 0.1109(10) 0.5562(8) 0.041(2) Uani 1 1 d . U
O24B O 0.6411(11) 0.0849(6) 0.5834(5) 0.042(2) Uani 1 1 d . U
C25B C 0.6082(15) 0.0399(9) 0.5828(7) 0.038(2) Uani 1 1 d . U
C26B C 0.6529(13) 0.0096(10) 0.5617(7) 0.037(2) Uani 1 1 d . U
C27B C 0.6594(16) 0.0359(10) 0.5290(8) 0.0434(15) Uani 1 1 d . U
C28B C 0.6943(16) 0.0806(11) 0.5275(8) 0.048(2) Uani 1 1 d . U
O29B O 0.6193(10) -0.0256(7) 0.5571(5) 0.043(3) Uani 1 1 d . U
C30B C 0.6471(7) -0.0678(11) 0.5774(5) 0.051(2) Uani 1 1 d D U
O31B O 0.5783(7) -0.0710(7) 0.5952(4) 0.047(2) Uani 1 1 d D U
C32B C 0.5052(16) -0.0899(9) 0.5797(8) 0.044(2) Uani 1 1 d . U
C33B C 0.5387(17) -0.1334(10) 0.5610(8) 0.047(2) Uani 1 1 d . U
C34B C 0.5812(19) -0.1115(12) 0.5308(9) 0.056(2) Uani 1 1 d . U
C35B C 0.6538(19) -0.1170(12) 0.5586(9) 0.057(3) Uani 1 1 d . U
O36B O 0.4737(12) -0.1459(6) 0.5428(5) 0.046(2) Uani 1 1 d . U
C37B C 0.4521(14) -0.1850(9) 0.5536(7) 0.0350(19) Uani 1 1 d . U
O38B O 0.3749(9) -0.1857(6) 0.5687(5) 0.033(2) Uani 1 1 d . U
C39B C 0.3117(13) -0.1698(7) 0.5457(6) 0.024(2) Uani 1 1 d . U
C40B C 0.3076(13) -0.2009(7) 0.5173(6) 0.0218(19) Uani 1 1 d . U
C41B C 0.3828(14) -0.2073(8) 0.5051(7) 0.029(2) Uani 1 1 d . U
C42B C 0.4461(14) -0.2215(9) 0.5272(7) 0.034(2) Uani 1 1 d . U
O43B O 0.2606(9) -0.1835(5) 0.4945(4) 0.024(2) Uani 1 1 d . U
C44B C 0.1968(14) -0.2097(8) 0.4856(7) 0.030(2) Uani 1 1 d . U
O45B O 0.1231(9) -0.1908(6) 0.5013(4) 0.028(2) Uani 1 1 d . U
C46B C 0.1024(14) -0.1475(9) 0.4890(7) 0.0302(19) Uani 1 1 d . U
C47B C 0.0851(13) -0.1495(8) 0.4528(6) 0.0271(19) Uani 1 1 d . U
C48B C 0.1601(13) -0.1681(9) 0.4374(7) 0.0300(19) Uani 1 1 d . U
C49B C 0.1750(14) -0.2092(8) 0.4491(7) 0.0300(19) Uani 1 1 d . U
O50B O 0.0755(9) -0.1057(5) 0.4416(4) 0.023(2) Uani 1 1 d . U
C51B C 0.0010(13) -0.0984(8) 0.4309(7) 0.0318(19) Uani 1 1 d . U
O52B O -0.0333(11) -0.0660(6) 0.4548(5) 0.041(2) Uani 1 1 d . U
C53B C 0.0082(17) -0.0276(9) 0.4600(7) 0.041(2) Uani 1 1 d . U
C54B C 0.0015(15) -0.0023(8) 0.4251(7) 0.037(2) Uani 1 1 d . U
C55B C 0.0450(16) -0.0284(8) 0.4025(7) 0.035(2) Uani 1 1 d . U
C56B C 0.0016(16) -0.0725(8) 0.3989(7) 0.037(2) Uani 1 1 d . U
C57B C 0.0350(15) 0.1392(8) 0.5016(7) 0.031(3) Uani 1 1 d . U
O58B O -0.0190(13) 0.1708(6) 0.4914(4) 0.046(3) Uani 1 1 d . U
O59B O 0.1231(12) 0.1527(7) 0.3869(5) 0.051(3) Uani 1 1 d . U
O60B O 0.0316(12) 0.0744(6) 0.3702(5) 0.046(3) Uani 1 1 d . U
C61B C 0.2352(14) 0.1822(9) 0.5472(7) 0.031(3) Uani 1 1 d . U
O62B O 0.2315(12) 0.2225(6) 0.5580(5) 0.042(4) Uani 1 1 d . U
O63B O 0.3632(10) 0.2369(5) 0.4462(4) 0.030(3) Uani 1 1 d . U
O64B O 0.2214(11) 0.2191(6) 0.4140(5) 0.038(4) Uani 1 1 d . U
C65B C 0.4384(19) 0.1242(10) 0.5882(7) 0.045(3) Uani 1 1 d . U
O66B O 0.4911(13) 0.1515(6) 0.6134(5) 0.051(3) Uani 1 1 d . U
O67B O 0.6248(7) 0.1928(7) 0.5070(5) 0.066(3) Uani 1 1 d D U
O68B O 0.5039(13) 0.2477(7) 0.4897(5) 0.056(3) Uani 1 1 d . U
C69B C 0.604(2) 0.0291(10) 0.6166(8) 0.0479(19) Uani 1 1 d . U
O70B O 0.5609(13) 0.0537(7) 0.6371(5) 0.049(3) Uani 1 1 d . U
O71B O 0.7232(12) 0.0061(8) 0.5115(5) 0.055(2) Uani 1 1 d . U
O72B O 0.6988(11) 0.0980(8) 0.4997(6) 0.051(2) Uani 1 1 d . U
C73B C 0.4398(17) -0.0953(10) 0.6005(7) 0.044(3) Uani 1 1 d . U
O74B O 0.4540(10) -0.1286(8) 0.6252(6) 0.054(3) Uani 1 1 d . U
O75B O 0.6260(11) -0.1604(8) 0.5193(6) 0.051(2) Uani 1 1 d . U
O76B O 0.7219(10) -0.0817(5) 0.5330(5) 0.029(2) Uani 1 1 d . .
C77B C 0.2443(13) -0.1618(8) 0.5638(7) 0.028(2) Uani 1 1 d . U
O78B O 0.2284(9) -0.2003(5) 0.5796(4) 0.0235(17) Uani 1 1 d . U
O79B O 0.3853(11) -0.2379(6) 0.4766(5) 0.040(3) Uani 1 1 d . U
O80B O 0.5241(11) -0.2235(6) 0.5135(5) 0.046(3) Uani 1 1 d . U
C81B C 0.0338(14) -0.1344(7) 0.5074(6) 0.029(2) Uani 1 1 d . U
O82B O -0.0280(10) -0.1640(5) 0.5063(5) 0.040(4) Uani 1 1 d . U
O83B O 0.1376(9) -0.1707(6) 0.4023(5) 0.033(3) Uani 1 1 d . U
O84B O 0.2481(11) -0.2208(7) 0.4362(5) 0.046(3) Uani 1 1 d . U
C85B C -0.030(2) -0.0021(9) 0.4889(8) 0.0479(19) Uani 1 1 d . U
O86B O -0.1066(15) 0.0008(9) 0.4818(7) 0.077(6) Uani 1 1 d . U
O87B O 0.0387(9) -0.0055(5) 0.3724(4) 0.0278(16) Uani 1 1 d . U
O88B O 0.0497(12) -0.0992(6) 0.3782(5) 0.043(3) Uani 1 1 d . U
Cs1 Cs 0.6668(2) 0.25788(10) 0.23604(8) 0.0903(10) Uani 1 1 d . U
Na1 Na 0.5160(7) -0.2710(3) 0.4685(3) 0.041(2) Uani 1 1 d . U
Na2 Na 0.6112(8) 0.1267(4) 0.6329(3) 0.050(2) Uani 1 1 d . U
Na3 Na 0.6198(8) 0.2369(4) 0.4606(3) 0.060(3) Uani 1 1 d . U
Cl1 Cl 0.6133(6) -0.2898(2) 0.23559(18) 0.056(3) Uani 1 1 d . .
O1W O 0.1880(15) 0.0088(8) 0.4956(5) 0.067(8) Uani 1 1 d . .
O2W O 0.1768(14) 0.1063(7) 0.3320(6) 0.057(4) Uani 1 1 d . .
O3W O 0.4183(11) 0.0173(9) 0.6252(6) 0.067(8) Uani 1 1 d . .
O4W O 0.1749(10) -0.0795(7) 0.0280(5) 0.042(6) Uani 1 1 d . .
O5W O 0.1664(10) 0.2260(5) 0.1129(4) 0.027(5) Uani 1 1 d . .
O6W O 0.7437(12) -0.1720(6) 0.4645(5) 0.043(3) Uani 1 1 d . .
O7W O 0.6218(12) -0.2365(6) 0.4437(5) 0.042(4) Uani 1 1 d . U
O8W O 0.5682(13) 0.1541(8) 0.6823(5) 0.057(4) Uani 1 1 d . U
O9W O 0.6921(15) 0.1855(7) 0.6121(6) 0.057(4) 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
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
O1 W1 O4 96.4(8) . .
O1 W1 O3 103.8(8) . .
O4 W1 O3 94.5(7) . .
O1 W1 O5 100.6(8) . .
O4 W1 O5 162.5(7) . .
O3 W1 O5 85.6(7) . .
O1 W1 O2 98.7(8) . .
O4 W1 O2 87.7(7) . .
O3 W1 O2 156.9(7) . .
O5 W1 O2 85.6(7) . .
O1 W1 O6 172.6(7) . .
O4 W1 O6 78.9(6) . .
O3 W1 O6 82.5(6) . .
O5 W1 O6 83.7(6) . .
O2 W1 O6 75.4(6) . .
O7 W2 O10 103.6(7) . .
O7 W2 O8 99.6(7) . .
O10 W2 O8 156.5(7) . .
O7 W2 O9 103.1(7) . .
O10 W2 O9 84.7(6) . .
O8 W2 O9 86.5(7) . .
O7 W2 O2 98.8(7) . .
O10 W2 O2 91.1(7) . .
O8 W2 O2 89.0(7) . .
O9 W2 O2 158.1(7) . .
O7 W2 O6 169.6(6) . .
O10 W2 O6 85.1(6) . .
O8 W2 O6 72.3(6) . .
O9 W2 O6 83.3(6) . .
O2 W2 O6 75.0(6) . .
O11 W3 O12 97.5(8) . .
O11 W3 O13 106.6(8) . .
O12 W3 O13 82.7(8) . .
O11 W3 O8 99.1(8) . .
O12 W3 O8 91.8(7) . .
O13 W3 O8 154.1(7) . .
O11 W3 O4 103.6(7) . .
O12 W3 O4 158.9(7) . .
O13 W3 O4 91.5(7) . .
O8 W3 O4 84.6(7) . .
O11 W3 O6 171.0(7) . .
O12 W3 O6 84.5(6) . .
O13 W3 O6 82.3(6) . .
O8 W3 O6 72.0(6) . .
O4 W3 O6 74.6(6) . .
O14 W4 O16 85.7(7) . .
O14 W4 O17 94.2(7) . .
O16 W4 O17 158.8(7) . .
O14 W4 O15 100.6(8) . .
O16 W4 O15 100.8(7) . .
O17 W4 O15 100.1(8) . .
O14 W4 O12 163.8(8) . .
O16 W4 O12 91.1(7) . .
O17 W4 O12 83.1(7) . .
O15 W4 O12 95.6(7) . .
O14 W4 O18 84.0(7) . .
O16 W4 O18 72.3(6) . .
O17 W4 O18 86.6(7) . .
O15 W4 O18 171.6(7) . .
O12 W4 O18 80.0(6) . .
O20 W5 O19 98.0(8) . .
O20 W5 O17 86.3(7) . .
O19 W5 O17 101.3(8) . .
O20 W5 O13 162.4(7) . .
O19 W5 O13 98.9(8) . .
O17 W5 O13 85.8(7) . .
O20 W5 O21 88.4(7) . .
O19 W5 O21 99.6(8) . .
O17 W5 O21 158.9(7) . .
O13 W5 O21 93.3(6) . .
O20 W5 O22 84.1(6) . .
O19 W5 O22 173.2(7) . .
O17 W5 O22 85.2(6) . .
O13 W5 O22 79.6(6) . .
O21 W5 O22 73.9(6) . .
O23 W6 O24 98.3(8) . .
O23 W6 O21 87.1(7) . .
O24 W6 O21 96.6(7) . .
O23 W6 O3 163.2(8) . .
O24 W6 O3 98.5(7) . .
O21 W6 O3 91.7(7) . .
O23 W6 O25 91.4(7) . .
O24 W6 O25 103.3(8) . .
O21 W6 O25 160.0(7) . .
O3 W6 O25 84.1(7) . .
O23 W6 O22 84.8(6) . .
O24 W6 O22 171.4(7) . .
O21 W6 O22 75.5(6) . .
O3 W6 O22 78.7(6) . .
O25 W6 O22 84.6(6) . .
O26 W7 O27 95.0(7) . .
O26 W7 O25 101.2(8) . .
O27 W7 O25 86.0(8) . .
O26 W7 O5 103.5(7) . .
O27 W7 O5 160.8(7) . .
O25 W7 O5 85.6(7) . .
O26 W7 O28 100.9(8) . .
O27 W7 O28 93.8(8) . .
O25 W7 O28 157.9(7) . .
O5 W7 O28 87.6(7) . .
O26 W7 O29 172.7(7) . .
O27 W7 O29 79.5(7) . .
O25 W7 O29 83.4(7) . .
O5 W7 O29 82.4(6) . .
O28 W7 O29 74.8(6) . .
O31 W8 O30 97.8(8) . .
O31 W8 O10 161.5(7) . .
O30 W8 O10 98.9(7) . .
O31 W8 O28 93.2(8) . .
O30 W8 O28 98.1(8) . .
O10 W8 O28 92.3(7) . .
O31 W8 O32 92.3(7) . .
O30 W8 O32 103.7(8) . .
O10 W8 O32 76.0(6) . .
O28 W8 O32 156.6(7) . .
O31 W8 O29 80.7(7) . .
O30 W8 O29 170.4(7) . .
O10 W8 O29 84.1(6) . .
O28 W8 O29 72.6(7) . .
O32 W8 O29 85.9(6) . .
O34 W9 O33 95.4(8) . .
O34 W9 O32 99.7(8) . .
O33 W9 O32 91.3(7) . .
O34 W9 O16 103.0(8) . .
O33 W9 O16 92.6(7) . .
O32 W9 O16 156.5(7) . .
O34 W9 O9 101.2(8) . .
O33 W9 O9 163.1(7) . .
O32 W9 O9 82.8(7) . .
O16 W9 O9 86.9(6) . .
O34 W9 O18 176.3(8) . .
O33 W9 O18 84.4(7) . .
O32 W9 O18 84.1(7) . .
O16 W9 O18 73.3(6) . .
O9 W9 O18 79.3(6) . .
O36 W10 O35 100.4(8) . .
O36 W10 O37 156.9(7) . .
O35 W10 O37 102.2(7) . .
O36 W10 O38 89.2(8) . .
O35 W10 O38 94.8(7) . .
O37 W10 O38 84.3(7) . .
O36 W10 O33 86.7(7) . .
O35 W10 O33 99.4(7) . .
O37 W10 O33 94.2(6) . .
O38 W10 O33 165.7(7) . .
O36 W10 O39 85.1(7) . .
O35 W10 O39 173.0(7) . .
O37 W10 O39 72.0(6) . .
O38 W10 O39 80.8(6) . .
O33 W10 O39 85.2(6) . .
O40 W11 O37 102.5(7) . .
O40 W11 O42 98.9(7) . .
O37 W11 O42 158.4(7) . .
O40 W11 O41 92.5(7) . .
O37 W11 O41 90.3(7) . .
O42 W11 O41 85.9(7) . .
O40 W11 O14 103.8(7) . .
O37 W11 O14 88.3(6) . .
O42 W11 O14 89.4(7) . .
O41 W11 O14 163.5(6) . .
O40 W11 O39 171.6(6) . .
O37 W11 O39 72.1(6) . .
O42 W11 O39 86.3(6) . .
O41 W11 O39 81.2(6) . .
O14 W11 O39 82.8(5) . .
O43 W12 O42 100.2(8) . .
O43 W12 O44 94.9(8) . .
O42 W12 O44 85.7(7) . .
O43 W12 O45 99.9(8) . .
O42 W12 O45 159.3(7) . .
O44 W12 O45 87.3(7) . .
O43 W12 O20 99.3(7) . .
O42 W12 O20 88.0(7) . .
O44 W12 O20 165.3(7) . .
O45 W12 O20 94.0(6) . .
O43 W12 O46 170.9(7) . .
O42 W12 O46 87.8(7) . .
O44 W12 O46 81.3(6) . .
O45 W12 O46 71.8(6) . .
O20 W12 O46 85.2(6) . .
O47 W13 O45 99.7(8) . .
O47 W13 O48 102.9(8) . .
O45 W13 O48 156.8(7) . .
O47 W13 O49 97.5(8) . .
O45 W13 O49 86.4(7) . .
O48 W13 O49 85.6(7) . .
O47 W13 O23 97.7(7) . .
O45 W13 O23 91.2(6) . .
O48 W13 O23 90.8(7) . .
O49 W13 O23 164.8(7) . .
O47 W13 O46 173.8(7) . .
O45 W13 O46 74.1(7) . .
O48 W13 O46 83.2(7) . .
O49 W13 O46 81.4(6) . .
O23 W13 O46 83.5(6) . .
O50 W14 O52 96.0(8) . .
O50 W14 O48 106.3(9) . .
O52 W14 O48 85.1(8) . .
O50 W14 O51 94.3(9) . .
O52 W14 O51 92.7(8) . .
O48 W14 O51 159.4(7) . .
O50 W14 O27 95.6(8) . .
O52 W14 O27 167.5(7) . .
O48 W14 O27 87.2(7) . .
O51 W14 O27 91.0(7) . .
O50 W14 O53 172.5(9) . .
O52 W14 O53 86.7(6) . .
O48 W14 O53 80.9(7) . .
O51 W14 O53 78.5(7) . .
O27 W14 O53 82.3(6) . .
O54 W15 O55 95.6(8) . .
O54 W15 O51 97.0(8) . .
O55 W15 O51 93.1(7) . .
O54 W15 O31 99.9(8) . .
O55 W15 O31 162.4(7) . .
O51 W15 O31 93.0(7) . .
O54 W15 O36 105.8(7) . .
O55 W15 O36 80.9(7) . .
O51 W15 O36 156.8(7) . .
O31 W15 O36 87.0(7) . .
O54 W15 O53 169.4(7) . .
O55 W15 O53 81.3(6) . .
O51 W15 O53 73.2(6) . .
O31 W15 O53 84.7(6) . .
O36 W15 O53 83.8(6) . .
O56 W16 O57 103.2(8) . .
O56 W16 O55 101.5(8) . .
O57 W16 O55 94.2(8) . .
O56 W16 O58 100.4(7) . .
O57 W16 O58 83.5(8) . .
O55 W16 O58 158.0(7) . .
O56 W16 O38 99.8(8) . .
O57 W16 O38 156.3(8) . .
O55 W16 O38 87.2(7) . .
O58 W16 O38 86.4(7) . .
O56 W16 O59 173.7(6) . .
O57 W16 O59 73.0(7) . .
O55 W16 O59 84.0(6) . .
O58 W16 O59 74.4(6) . .
O38 W16 O59 83.6(6) . .
O60 W17 O41 102.3(8) . .
O60 W17 O44 99.7(8) . .
O41 W17 O44 86.6(7) . .
O60 W17 O58 101.7(8) . .
O41 W17 O58 90.5(7) . .
O44 W17 O58 158.5(7) . .
O60 W17 O61 99.1(8) . .
O41 W17 O61 158.5(7) . .
O44 W17 O61 87.3(7) . .
O58 W17 O61 87.7(7) . .
O60 W17 O59 172.2(7) . .
O41 W17 O59 84.7(7) . .
O44 W17 O59 84.0(6) . .
O58 W17 O59 74.5(6) . .
O61 W17 O59 74.1(6) . .
O62 W18 O61 98.8(8) . .
O62 W18 O49 100.9(8) . .
O61 W18 O49 86.1(7) . .
O62 W18 O57 103.5(8) . .
O61 W18 O57 87.0(8) . .
O49 W18 O57 155.4(7) . .
O62 W18 O52 100.9(7) . .
O61 W18 O52 160.2(7) . .
O49 W18 O52 87.8(7) . .
O57 W18 O52 90.8(8) . .
O62 W18 O59 171.5(6) . .
O61 W18 O59 74.3(6) . .
O49 W18 O59 83.7(6) . .
O57 W18 O59 71.7(7) . .
O52 W18 O59 86.4(6) . .
O62 W18 Cs1 38.8(6) . 3_645
O61 W18 Cs1 70.8(5) . 3_645
O49 W18 Cs1 72.9(5) . 3_645
O57 W18 Cs1 126.4(5) . 3_645
O52 W18 Cs1 125.0(5) . 3_645
O59 W18 Cs1 138.8(4) . 3_645
O22 P1 O18 112.2(10) . .
O22 P1 O6 106.6(8) . .
O18 P1 O6 102.2(9) . .
O22 P1 O29 110.6(9) . .
O18 P1 O29 112.4(9) . .
O6 P1 O29 112.5(9) . .
O39 P2 O53 117.3(9) . .
O39 P2 O59 106.7(9) . .
O53 P2 O59 106.2(9) . .
O39 P2 O46 114.8(9) . .
O53 P2 O46 105.3(9) . .
O59 P2 O46 105.8(9) . .
W1 O2 W2 118.3(8) . .
W1 O3 W6 155.4(10) . .
W1 O4 W3 114.6(7) . .
W7 O5 W1 150.6(10) . .
P1 O6 W3 127.1(9) . .
P1 O6 W2 123.9(8) . .
W3 O6 W2 92.0(5) . .
P1 O6 W1 121.2(9) . .
W3 O6 W1 91.7(5) . .
W2 O6 W1 91.3(5) . .
W2 O7 Na1 171.7(9) . 3_655
W2 O8 W3 123.7(9) . .
W2 O9 W9 147.9(9) . .
W2 O10 W8 157.2(9) . .
W3 O11 Cs1 137.8(9) . .
W3 O12 W4 155.2(10) . .
W3 O13 W5 155.0(9) . .
W4 O14 W11 155.8(10) . .
W4 O16 W9 122.7(8) . .
W5 O17 W4 148.8(10) . .
P1 O18 W9 131.2(10) . .
P1 O18 W4 128.6(10) . .
W9 O18 W4 91.1(6) . .
W5 O20 W12 164.7(10) . .
W6 O21 W5 119.9(7) . .
P1 O22 W5 130.3(9) . .
P1 O22 W6 126.3(9) . .
W5 O22 W6 90.7(5) . .
W6 O23 W13 160.7(10) . .
W7 O25 W6 153.5(10) . .
W7 O27 W14 169.0(11) . .
W8 O28 W7 120.4(9) . .
P1 O29 W7 127.1(9) . .
P1 O29 W8 121.4(9) . .
W7 O29 W8 92.2(6) . .
W8 O31 W15 168.7(10) . .
W9 O32 W8 160.6(10) . .
W9 O33 W10 168.1(9) . .
W10 O36 W15 156.0(10) . .
W11 O37 W10 123.8(9) . .
W10 O38 W16 142.6(10) . .
P2 O39 W10 129.5(9) . .
P2 O39 W11 128.7(9) . .
W10 O39 W11 91.7(5) . .
W11 O40 Na2 142.5(9) . 2_654
W17 O41 W11 149.9(10) . .
W12 O42 W11 149.9(10) . .
W12 O44 W17 150.4(10) . .
W13 O45 W12 121.6(9) . .
P2 O46 W13 130.2(9) . .
P2 O46 W12 126.2(9) . .
W13 O46 W12 92.1(5) . .
W14 O48 W13 156.9(10) . .
W18 O49 W13 148.4(10) . .
W14 O51 W15 119.3(9) . .
W14 O52 W18 144.4(10) . .
P2 O53 W14 135.2(10) . .
P2 O53 W15 122.9(9) . .
W14 O53 W15 89.0(5) . .
W16 O55 W15 154.6(10) . .
W16 O56 Na3 143.6(10) . 3_645
W16 O57 W18 125.5(9) . .
W17 O58 W16 120.8(8) . .
P2 O59 W16 125.4(9) . .
P2 O59 W17 124.6(9) . .
W16 O59 W17 90.3(5) . .
P2 O59 W18 126.6(9) . .
W16 O59 W18 89.8(5) . .
W17 O59 W18 88.9(5) . .
W18 O61 W17 122.6(9) . .
W18 O62 Cs1 122.7(8) . 3_645
C2A O1A C54A 122.6(17) . .
O1A C2A C7A 119(2) . .
O1A C2A O3A 111(2) . .
C7A C2A O3A 104(2) . .
C4A O3A C2A 112.2(19) . .
O3A C4A C57A 108(2) . .
O3A C4A C5A 109.1(19) . .
C57A C4A C5A 107(2) . .
O8A C5A C6A 106(2) . .
O8A C5A C4A 119(2) . .
C6A C5A C4A 103(2) . .
O59A C6A C7A 109(2) . .
O59A C6A C5A 106(2) . .
C7A C6A C5A 111(2) . .
O60A C7A C2A 108(2) . .
O60A C7A C6A 111(2) . .
C2A C7A C6A 109(2) . .
C5A O8A C9A 112(2) . .
O8A C9A O10A 116(2) . .
O8A C9A C14A 106(2) . .
O10A C9A C14A 111(2) . .
C9A O10A C11A 104.1(19) . .
O10A C11A C61A 98(2) . .
O10A C11A C12A 100.9(19) . .
C61A C11A C12A 109(2) . .
O15A C12A C13A 104(2) . .
O15A C12A C11A 110(2) . .
C13A C12A C11A 109(2) . .
O63A C13A C14A 108(2) . .
O63A C13A C12A 119(2) . .
C14A C13A C12A 112(2) . .
O64A C14A C13A 114(2) . .
O64A C14A C9A 110(2) . .
C13A C14A C9A 110(2) . .
C16A O15A C12A 110.7(19) . .
O15A C16A O17A 104(2) . .
O15A C16A C21A 103(2) . .
O17A C16A C21A 112(2) . .
C18A O17A C16A 120(2) . .
O17A C18A C65A 116(2) . .
O17A C18A C19A 108(2) . .
C65A C18A C19A 109(2) . .
O22A C19A C20A 106(2) . .
O22A C19A C18A 109(2) . .
C20A C19A C18A 110(2) . .
O67A C20A C19A 108(2) . .
O67A C20A C21A 109(2) . .
C19A C20A C21A 111(2) . .
O68A C21A C16A 111(2) . .
O68A C21A C20A 113(2) . .
C16A C21A C20A 108(2) . .
C23A O22A C19A 122(2) . .
O24A C23A C28A 111(2) . .
O24A C23A O22A 110(2) . .
C28A C23A O22A 116(2) . .
C23A O24A C25A 115(2) . .
C23A O24A Cs1 118.5(14) . .
C25A O24A Cs1 118.4(14) . .
O24A C25A C26A 111(2) . .
O24A C25A C69A 106(2) . .
C26A C25A C69A 116(2) . .
C25A C26A O29A 114(2) . .
C25A C26A C27A 111(2) . .
O29A C26A C27A 114(2) . .
O71A C27A C26A 116(2) . .
O71A C27A C28A 113(2) . .
C26A C27A C28A 108(2) . .
C23A C28A O72A 112(2) . .
C23A C28A C27A 107(2) . .
O72A C28A C27A 101(2) . .
C30A O29A C26A 120.2(19) . .
O31A C30A O29A 114(2) . .
O31A C30A C35A 110(2) . .
O29A C30A C35A 102.9(19) . .
C30A O31A C32A 116.3(16) . .
O31A C32A C73A 106.6(12) . .
O31A C32A C33A 112.5(13) . .
C73A C32A C33A 117.5(13) . .
O36A C33A C34A 113.7(16) . .
O36A C33A C32A 116.4(16) . .
C34A C33A C32A 109.7(17) . .
C33A C34A C35A 116.5(18) . .
C33A C34A O75A 111.3(16) . .
C35A C34A O75A 107.4(17) . .
C34A C35A O76A 106.9(16) . .
C34A C35A C30A 108.0(18) . .
O76A C35A C30A 112.8(18) . .
C33A O36A C37A 121.5(18) . .
O36A C37A O38A 110(2) . .
O36A C37A C42A 111(2) . .
O38A C37A C42A 100.7(17) . .
C39A O38A C37A 117.6(16) . .
O38A C39A C40A 109.1(17) . .
O38A C39A C77A 105.9(14) . .
C40A C39A C77A 120.1(15) . .
C41A C40A C39A 114(2) . .
C41A C40A O43A 103(2) . .
C39A C40A O43A 114(2) . .
C40A C41A O79A 114.3(17) . .
C40A C41A C42A 114(2) . .
O79A C41A C42A 107.5(19) . .
O80A C42A C41A 117.9(19) . .
O80A C42A C37A 100.6(15) . .
C41A C42A C37A 111(2) . .
C40A O43A C44A 115(2) . .
O45A C44A O43A 118(2) . .
O45A C44A C49A 111(2) . .
O43A C44A C49A 100.9(19) . .
C44A O45A C46A 113.2(19) . .
C81A C46A O45A 98.5(14) . .
C81A C46A C47A 114.5(19) . .
O45A C46A C47A 98.2(16) . .
C48A C47A O50A 109(2) . .
C48A C47A C46A 105(2) . .
O50A C47A C46A 98.6(19) . .
C47A C48A O83A 105(2) . .
C47A C48A C49A 115(2) . .
O83A C48A C49A 107(2) . .
O84A C49A C48A 107.8(17) . .
O84A C49A C44A 120.0(18) . .
C48A C49A C44A 101.8(18) . .
C51A O50A C47A 109.9(19) . .
C56A C51A O52A 109(2) . .
C56A C51A O50A 116(2) . .
O52A C51A O50A 105.2(19) . .
C53A O52A C51A 112(2) . .
C53A O52A Cs1 119.4(15) . 3_645
C51A O52A Cs1 125.7(14) . 3_645
O52A C53A C85A 112(2) . .
O52A C53A C54A 107.4(18) . .
C85A C53A C54A 121(2) . .
C55A C54A O1A 117.0(19) . .
C55A C54A C53A 117.8(18) . .
O1A C54A C53A 106.8(17) . .
C54A C55A O87A 109(2) . .
C54A C55A C56A 107(2) . .
O87A C55A C56A 114(2) . .
C51A C56A C55A 109(2) . .
C51A C56A O88A 107(2) . .
C55A C56A O88A 101(2) . .
O58A C57A C4A 110(2) . .
O62A C61A C11A 109(2) . .
O66A C65A C18A 109.4(18) . .
O70A C69A C25A 100.4(18) . .
O70A C69A Cs1 42.0(11) . .
C25A C69A Cs1 83.2(13) . .
C69A O70A Cs1 118.5(14) . .
O74A C73A C32A 113.9(15) . .
C35A O76A Na3 120.5(14) . .
O78A C77A C39A 114.3(14) . .
O82A C81A C46A 113.8(17) . .
O86A C85A C53A 109.8(16) . .
O86A C85A Cs1 54.0(16) . 3_645
C53A C85A Cs1 86.3(16) . 3_645
C85A O86A Cs1 104.9(18) . 3_645
C2B O1B C54B 116.6(19) . .
O3B C2B O1B 113(2) . .
O3B C2B C7B 117(2) . .
O1B C2B C7B 105(2) . .
C2B O3B C4B 111.6(19) . .
O3B C4B C5B 107(2) . .
O3B C4B C57B 108.0(19) . .
C5B C4B C57B 103.6(19) . .
O8B C5B C4B 113(2) . .
O8B C5B C6B 100.9(19) . .
C4B C5B C6B 105(2) . .
O59B C6B C7B 104(2) . .
O59B C6B C5B 103(2) . .
C7B C6B C5B 108(2) . .
O60B C7B C2B 112(2) . .
O60B C7B C6B 112(2) . .
C2B C7B C6B 106(2) . .
C5B O8B C9B 109.9(19) . .
O10B C9B O8B 107.7(19) . .
O10B C9B C14B 113(2) . .
O8B C9B C14B 109(2) . .
C11B O10B C9B 114.1(19) . .
C11B O10B Na3 111.2(15) . 4_456
C9B O10B Na3 127.8(14) . 4_456
O10B C11B C61B 110(2) . .
O10B C11B C12B 106(2) . .
C61B C11B C12B 113(2) . .
O15B C12B C13B 105.6(19) . .
O15B C12B C11B 114(2) . .
C13B C12B C11B 109(2) . .
O63B C13B C12B 112(2) . .
O63B C13B C14B 107.0(19) . .
C12B C13B C14B 112(2) . .
O64B C14B C9B 110(2) . .
O64B C14B C13B 111(2) . .
C9B C14B C13B 109(2) . .
C12B O15B C16B 114.9(19) . .
C21B C16B O15B 109(2) . .
C21B C16B O17B 105(2) . .
O15B C16B O17B 112(2) . .
C18B O17B C16B 120(2) . .
O17B C18B C65B 113(2) . .
O17B C18B C19B 107.8(14) . .
C65B C18B C19B 121(2) . .
O22B C19B C20B 110.4(15) . .
O22B C19B C18B 108.1(16) . .
C20B C19B C18B 116.2(18) . .
O67B C20B C19B 120.2(16) . .
O67B C20B C21B 109.3(17) . .
C19B C20B C21B 104.8(15) . .
C16B C21B O68B 118(3) . .
C16B C21B C20B 117(2) . .
O68B C21B C20B 103(2) . .
C19B O22B C23B 110(2) . .
O24B C23B O22B 100(2) . .
O24B C23B C28B 107(2) . .
O22B C23B C28B 100(2) . .
C23B O24B C25B 125(2) . .
C23B O24B Na2 112.5(17) . .
C25B O24B Na2 115.2(16) . .
C69B C25B C26B 116(3) . .
C69B C25B O24B 103(2) . .
C26B C25B O24B 114(2) . .
O29B C26B C25B 114(2) . .
O29B C26B C27B 111(2) . .
C25B C26B C27B 102(2) . .
C28B C27B C26B 123(3) . .
C28B C27B O71B 104(2) . .
C26B C27B O71B 97(2) . .
O72B C28B C27B 117(3) . .
O72B C28B C23B 115(3) . .
C27B C28B C23B 109(2) . .
C26B O29B C30B 120(2) . .
O31B C30B O29B 94.5(17) . .
O31B C30B C35B 103(2) . .
O29B C30B C35B 120.7(19) . .
C30B O31B C32B 120.4(18) . .
C73B C32B O31B 117(2) . .
C73B C32B C33B 117(3) . .
O31B C32B C33B 103(2) . .
O36B C33B C34B 94(2) . .
O36B C33B C32B 102(2) . .
C34B C33B C32B 100(2) . .
C33B C34B C35B 77(2) . .
C33B C34B O75B 92(2) . .
C35B C34B O75B 77(2) . .
C34B C35B C30B 99(2) . .
C37B O36B C33B 107(2) . .
O36B C37B O38B 114(2) . .
O36B C37B C42B 116(2) . .
O38B C37B C42B 102.8(19) . .
C37B O38B C39B 112.3(19) . .
C77B C39B O38B 108(2) . .
C77B C39B C40B 119(2) . .
O38B C39B C40B 107.5(18) . .
O43B C40B C41B 111(2) . .
O43B C40B C39B 107.6(18) . .
C41B C40B C39B 109(2) . .
C40B C41B C42B 120(2) . .
C40B C41B O79B 113(2) . .
C42B C41B O79B 105.3(19) . .
O80B C42B C41B 117(2) . .
O80B C42B C37B 103.7(19) . .
C41B C42B C37B 105(2) . .
O80B C42B Na1 47.3(11) . .
C41B C42B Na1 87.4(15) . .
C37B C42B Na1 150.3(16) . .
C40B O43B C44B 114.0(18) . .
O43B C44B O45B 107.9(19) . .
O43B C44B C49B 115(2) . .
O45B C44B C49B 101.7(19) . .
C46B O45B C44B 113.9(18) . .
C46B O45B Na1 115.0(13) . 4_446
C44B O45B Na1 128.7(14) . 4_446
C81B C46B O45B 106(2) . .
C81B C46B C47B 111(2) . .
O45B C46B C47B 110(2) . .
O50B C47B C46B 107(2) . .
O50B C47B C48B 108.4(19) . .
C46B C47B C48B 105(2) . .
C49B C48B O83B 109(2) . .
C49B C48B C47B 111(2) . .
O83B C48B C47B 101.6(18) . .
C48B C49B O84B 106(2) . .
C48B C49B C44B 113(2) . .
O84B C49B C44B 98(2) . .
C51B O50B C47B 111.4(17) . .
O50B C51B O52B 105(2) . .
O50B C51B C56B 111(2) . .
O52B C51B C56B 101.8(19) . .
C53B O52B C51B 118(2) . .
O52B C53B C85B 109(2) . .
O52B C53B C54B 104(2) . .
C85B C53B C54B 113(2) . .
O1B C54B C55B 110(2) . .
O1B C54B C53B 107(2) . .
C55B C54B C53B 105(2) . .
O87B C55B C54B 104(2) . .
O87B C55B C56B 109(2) . .
C54B C55B C56B 108(2) . .
O88B C56B C51B 102(2) . .
O88B C56B C55B 107(2) . .
C51B C56B C55B 112(2) . .
O58B C57B C4B 105(2) . .
O62B C61B C11B 108(2) . .
C61B O62B Na3 115.2(16) . 4_456
C18B C65B O66B 96(2) . .
C65B O66B Na2 122.4(16) . .
C20B O67B Na3 111.5(12) . .
C21B O68B Na3 119.5(17) . .
O70B C69B C25B 120(3) . .
C69B O70B Na2 106.9(18) . .
C32B C73B O74B 112(2) . .
O78B C77B C39B 104.8(19) . .
C41B O79B Na1 113.1(13) . .
C42B O80B Na1 105.9(15) . .
O82B C81B C46B 114(2) . .
C81B O82B Na1 107.7(14) . 4_446
O86B C85B C53B 106(3) . .
O70A Cs1 O52A 108.1(5) . 3_655
O70A Cs1 O86A 60.4(4) . 3_655
O52A Cs1 O86A 53.8(5) 3_655 3_655
O70A Cs1 O11 80.7(5) . .
O52A Cs1 O11 85.6(4) 3_655 .
O86A Cs1 O11 100.7(4) 3_655 .
O70A Cs1 O24A 54.2(4) . .
O52A Cs1 O24A 156.8(4) 3_655 .
O86A Cs1 O24A 114.1(4) 3_655 .
O11 Cs1 O24A 77.0(4) . .
O70A Cs1 O62 75.9(5) . 3_655
O52A Cs1 O62 122.3(4) 3_655 3_655
O86A Cs1 O62 86.5(4) 3_655 3_655
O11 Cs1 O62 147.9(4) . 3_655
O24A Cs1 O62 71.6(4) . 3_655
O70A Cs1 C85A 81.4(5) . 3_655
O52A Cs1 C85A 38.7(5) 3_655 3_655
O86A Cs1 C85A 21.1(4) 3_655 3_655
O11 Cs1 C85A 108.5(4) . 3_655
O24A Cs1 C85A 134.4(4) . 3_655
O62 Cs1 C85A 89.4(4) 3_655 3_655
O70A Cs1 C69A 19.5(5) . .
O52A Cs1 C69A 118.9(5) 3_655 .
O86A Cs1 C69A 78.0(5) 3_655 .
O11 Cs1 C69A 67.1(5) . .
O24A Cs1 C69A 39.7(5) . .
O62 Cs1 C69A 84.2(5) 3_655 .
C85A Cs1 C69A 99.1(5) 3_655 .
O70A Cs1 W18 74.7(4) . 3_655
O52A Cs1 W18 104.6(3) 3_655 3_655
O86A Cs1 W18 69.6(3) 3_655 3_655
O11 Cs1 W18 155.2(3) . 3_655
O24A Cs1 W18 86.2(3) . 3_655
O62 Cs1 W18 18.5(3) 3_655 3_655
C85A Cs1 W18 70.9(3) 3_655 3_655
C69A Cs1 W18 88.3(4) . 3_655
O7W Na1 O80B 90.3(8) . .
O7W Na1 O82B 145.1(8) . 4_546
O80B Na1 O82B 102.2(8) . 4_546
O7W Na1 O7 89.0(7) . 3_645
O80B Na1 O7 179.2(8) . 3_645
O82B Na1 O7 78.6(7) 4_546 3_645
O7W Na1 O79B 124.4(8) . .
O80B Na1 O79B 71.9(7) . .
O82B Na1 O79B 90.5(7) 4_546 .
O7 Na1 O79B 108.3(7) 3_645 .
O7W Na1 O45B 82.3(7) . 4_546
O80B Na1 O45B 82.5(7) . 4_546
O82B Na1 O45B 67.5(6) 4_546 4_546
O7 Na1 O45B 97.7(6) 3_645 4_546
O79B Na1 O45B 141.9(8) . 4_546
O7W Na1 C42B 114.1(8) . .
O80B Na1 C42B 26.8(6) . .
O82B Na1 C42B 87.9(8) 4_546 .
O7 Na1 C42B 153.7(8) 3_645 .
O79B Na1 C42B 48.8(7) . .
O45B Na1 C42B 97.7(7) 4_546 .
O8W Na2 O66B 84.0(8) . .
O8W Na2 O70B 99.7(9) . .
O66B Na2 O70B 91.2(9) . .
O8W Na2 O9W 102.0(9) . .
O66B Na2 O9W 97.6(9) . .
O70B Na2 O9W 157.3(9) . .
O8W Na2 O24B 168.5(10) . .
O66B Na2 O24B 94.4(8) . .
O70B Na2 O24B 68.9(8) . .
O9W Na2 O24B 89.5(8) . .
O8W Na2 O40 93.3(8) . 2_655
O66B Na2 O40 172.0(9) . 2_655
O70B Na2 O40 81.8(7) . 2_655
O9W Na2 O40 90.3(8) . 2_655
O24B Na2 O40 86.7(7) . 2_655
O76A Na3 O68B 114.2(9) . .
O76A Na3 O67B 110.3(9) . .
O68B Na3 O67B 72.7(8) . .
O76A Na3 O62B 96.6(9) . 4_556
O68B Na3 O62B 139.2(9) . 4_556
O67B Na3 O62B 122.2(8) . 4_556
O76A Na3 O56 84.2(8) . 3_655
O68B Na3 O56 70.5(8) . 3_655
O67B Na3 O56 143.2(8) . 3_655
O62B Na3 O56 87.6(7) 4_556 3_655
O76A Na3 O10B 161.3(9) . 4_556
O68B Na3 O10B 81.5(8) . 4_556
O67B Na3 O10B 83.5(8) . 4_556
O62B Na3 O10B 64.8(7) 4_556 4_556
O56 Na3 O10B 92.1(7) 3_655 4_556
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
W1 O1 1.788(18) .
W1 O4 1.870(18) .
W1 O3 1.885(17) .
W1 O5 1.931(17) .
W1 O2 1.948(17) .
W1 O6 2.372(15) .
W2 O7 1.607(15) .
W2 O10 1.892(15) .
W2 O8 1.895(17) .
W2 O9 1.898(15) .
W2 O2 1.993(17) .
W2 O6 2.359(15) .
W3 O11 1.660(17) .
W3 O12 1.805(16) .
W3 O13 1.813(16) .
W3 O8 1.941(16) .
W3 O4 2.145(18) .
W3 O6 2.342(15) .
W4 O14 1.587(16) .
W4 O16 1.902(16) .
W4 O17 1.934(17) .
W4 O15 1.950(18) .
W4 O12 2.010(16) .
W4 O18 2.379(18) .
W5 O20 1.651(15) .
W5 O19 1.676(18) .
W5 O17 1.892(17) .
W5 O13 1.975(16) .
W5 O21 1.993(17) .
W5 O22 2.347(15) .
W6 O23 1.696(15) .
W6 O24 1.785(17) .
W6 O21 1.879(17) .
W6 O3 1.886(16) .
W6 O25 1.925(18) .
W6 O22 2.366(16) .
W7 O26 1.671(16) .
W7 O27 1.755(15) .
W7 O25 1.870(18) .
W7 O5 1.923(16) .
W7 O28 1.948(18) .
W7 O29 2.268(17) .
W8 O31 1.740(16) .
W8 O30 1.757(18) .
W8 O10 1.888(15) .
W8 O28 1.917(17) .
W8 O32 1.976(16) .
W8 O29 2.385(17) .
W9 O34 1.622(18) .
W9 O33 1.654(15) .
W9 O32 1.753(16) .
W9 O16 1.923(16) .
W9 O9 1.939(15) .
W9 O18 2.323(17) .
W10 O36 1.703(16) .
W10 O35 1.749(17) .
W10 O37 1.925(16) .
W10 O38 1.972(17) .
W10 O33 2.117(15) .
W10 O39 2.320(15) .
W11 O40 1.690(15) .
W11 O37 1.873(17) .
W11 O42 1.929(18) .
W11 O41 1.969(17) .
W11 O14 2.256(16) .
W11 O39 2.353(15) .
W12 O43 1.774(19) .
W12 O42 1.877(18) .
W12 O44 1.919(16) .
W12 O45 1.991(18) .
W12 O20 2.123(15) .
W12 O46 2.346(16) .
W13 O47 1.646(19) .
W13 O45 1.867(18) .
W13 O48 1.880(18) .
W13 O49 1.919(15) .
W13 O23 2.108(15) .
W13 O46 2.333(16) .
W14 O50 1.547(17) .
W14 O52 1.840(16) .
W14 O48 1.870(18) .
W14 O51 1.889(19) .
W14 O27 2.027(15) .
W14 O53 2.301(16) .
W15 O54 1.723(18) .
W15 O55 1.913(16) .
W15 O51 1.977(18) .
W15 O31 2.029(15) .
W15 O36 2.059(17) .
W15 O53 2.457(17) .
W16 O56 1.779(16) .
W16 O57 1.898(19) .
W16 O55 1.903(17) .
W16 O58 1.959(17) .
W16 O38 1.982(18) .
W16 O59 2.387(16) .
W17 O60 1.687(17) .
W17 O41 1.847(17) .
W17 O44 1.926(16) .
W17 O58 1.939(18) .
W17 O61 1.953(17) .
W17 O59 2.394(16) .
W18 O62 1.656(16) .
W18 O61 1.893(17) .
W18 O49 1.916(17) .
W18 O57 1.92(2) .
W18 O52 2.064(17) .
W18 O59 2.426(16) .
W18 Cs1 4.384(4) 3_645
P1 O22 1.524(15) .
P1 O18 1.548(18) .
P1 O6 1.597(14) .
P1 O29 1.629(18) .
P2 O39 1.500(16) .
P2 O53 1.517(16) .
P2 O59 1.526(15) .
P2 O46 1.578(16) .
O7 Na1 2.475(18) 3_655
O11 Cs1 3.227(16) .
O40 Na2 2.50(2) 2_654
O56 Na3 2.67(2) 3_645
O62 Cs1 3.261(18) 3_645
O1A C2A 1.38(3) .
O1A C54A 1.407(16) .
C2A C7A 1.50(4) .
C2A O3A 1.60(3) .
O3A C4A 1.36(3) .
C4A C57A 1.50(4) .
C4A C5A 1.62(4) .
C5A O8A 1.34(3) .
C5A C6A 1.62(4) .
C6A O59A 1.44(4) .
C6A C7A 1.53(4) .
C7A O60A 1.42(4) .
O8A C9A 1.42(3) .
C9A O10A 1.48(3) .
C9A C14A 1.61(4) .
O10A C11A 1.51(3) .
C11A C61A 1.56(4) .
C11A C12A 1.61(4) .
C12A O15A 1.52(3) .
C12A C13A 1.55(4) .
C13A O63A 1.30(3) .
C13A C14A 1.52(4) .
C14A O64A 1.37(3) .
O15A C16A 1.38(3) .
C16A O17A 1.51(3) .
C16A C21A 1.54(4) .
O17A C18A 1.41(3) .
C18A C65A 1.47(3) .
C18A C19A 1.55(4) .
C19A O22A 1.49(3) .
C19A C20A 1.53(4) .
C20A O67A 1.48(3) .
C20A C21A 1.55(4) .
C21A O68A 1.33(3) .
O22A C23A 1.42(3) .
C23A O24A 1.35(3) .
C23A C28A 1.42(4) .
O24A C25A 1.34(3) .
O24A Cs1 3.225(17) .
C25A C26A 1.43(4) .
C25A C69A 1.74(4) .
C26A O29A 1.43(3) .
C26A C27A 1.47(4) .
C27A O71A 1.27(3) .
C27A C28A 1.60(4) .
C28A O72A 1.44(3) .
O29A C30A 1.39(3) .
C30A O31A 1.37(3) .
C30A C35A 1.60(4) .
O31A C32A 1.395(15) .
C32A C73A 1.500(16) .
C32A C33A 1.505(14) .
C33A O36A 1.35(3) .
C33A C34A 1.42(3) .
C34A C35A 1.505(17) .
C34A O75A 1.51(3) .
C35A O76A 1.53(3) .
O36A C37A 1.39(3) .
C37A O38A 1.52(3) .
C37A C42A 1.55(4) .
O38A C39A 1.412(15) .
C39A C40A 1.42(3) .
C39A C77A 1.488(17) .
C40A C41A 1.38(4) .
C40A O43A 1.44(3) .
C41A O79A 1.48(3) .
C41A C42A 1.499(16) .
C42A O80A 1.48(3) .
O43A C44A 1.55(3) .
C44A O45A 1.31(4) .
C44A C49A 1.65(3) .
O45A C46A 1.53(3) .
C46A C81A 1.506(19) .
C46A C47A 1.62(4) .
C47A C48A 1.42(4) .
C47A O50A 1.57(4) .
C48A O83A 1.45(4) .
C48A C49A 1.57(4) .
C49A O84A 1.397(18) .
O50A C51A 1.52(3) .
C51A C56A 1.37(4) .
C51A O52A 1.49(3) .
O52A C53A 1.41(3) .
O52A Cs1 3.061(18) 3_645
C53A C85A 1.43(3) .
C53A C54A 1.63(3) .
C54A C55A 1.39(3) .
C55A O87A 1.44(3) .
C55A C56A 1.50(4) .
C56A O88A 1.63(3) .
C57A O58A 1.48(4) .
C61A O62A 1.56(4) .
C65A O66A 1.413(18) .
C69A O70A 1.47(3) .
C69A Cs1 3.86(3) .
O70A Cs1 2.936(19) .
C73A O74A 1.43(2) .
O76A Na3 2.28(3) .
C77A O78A 1.397(16) .
C81A O82A 1.44(3) .
C85A O86A 1.407(17) .
C85A Cs1 3.77(3) 3_645
O86A Cs1 3.16(3) 3_645
O1B C2B 1.42(3) .
O1B C54B 1.43(3) .
C2B O3B 1.41(3) .
C2B C7B 1.50(4) .
O3B C4B 1.47(3) .
C4B C5B 1.57(4) .
C4B C57B 1.62(4) .
C5B O8B 1.41(3) .
C5B C6B 1.66(4) .
C6B O59B 1.51(4) .
C6B C7B 1.58(4) .
C7B O60B 1.43(3) .
O8B C9B 1.46(3) .
C9B O10B 1.46(3) .
C9B C14B 1.48(4) .
O10B C11B 1.40(3) .
O10B Na3 2.68(2) 4_456
C11B C61B 1.54(4) .
C11B C12B 1.56(4) .
C12B O15B 1.40(3) .
C12B C13B 1.52(4) .
C13B O63B 1.44(3) .
C13B C14B 1.53(4) .
C14B O64B 1.36(3) .
O15B C16B 1.42(3) .
C16B C21B 1.32(4) .
C16B O17B 1.50(3) .
O17B C18B 1.394(16) .
C18B C65B 1.48(4) .
C18B C19B 1.51(3) .
C19B O22B 1.42(3) .
C19B C20B 1.501(17) .
C20B O67B 1.411(16) .
C20B C21B 1.74(4) .
C21B O68B 1.51(4) .
O22B C23B 1.50(3) .
C23B O24B 1.40(4) .
C23B C28B 1.68(5) .
O24B C25B 1.52(3) .
O24B Na2 2.48(2) .
C25B C69B 1.44(5) .
C25B C26B 1.50(4) .
C26B O29B 1.26(4) .
C26B C27B 1.58(4) .
C27B C28B 1.53(5) .
C27B O71B 1.62(4) .
C28B O72B 1.28(4) .
O29B C30B 1.64(4) .
C30B O31B 1.401(17) .
C30B C35B 1.73(5) .
O31B C32B 1.53(3) .
C32B C73B 1.43(4) .
C32B C33B 1.67(4) .
C33B O36B 1.41(4) .
C33B C34B 1.60(5) .
C34B C35B 1.70(5) .
C34B O75B 1.78(4) .
O36B C37B 1.36(3) .
C37B O38B 1.47(3) .
C37B C42B 1.58(4) .
O38B C39B 1.53(3) .
C39B C77B 1.41(3) .
C39B C40B 1.53(3) .
C40B O43B 1.36(3) .
C40B C41B 1.41(3) .
C41B C42B 1.49(4) .
C41B O79B 1.52(3) .
C42B O80B 1.46(3) .
C42B Na1 3.12(3) .
O43B C44B 1.42(3) .
C44B O45B 1.54(3) .
C44B C49B 1.56(4) .
O45B C46B 1.49(3) .
O45B Na1 2.53(2) 4_446
C46B C81B 1.47(4) .
C46B C47B 1.52(4) .
C47B O50B 1.46(3) .
C47B C48B 1.56(3) .
C48B C49B 1.40(4) .
C48B O83B 1.50(3) .
C49B O84B 1.42(3) .
O50B C51B 1.38(3) .
C51B O52B 1.54(3) .
C51B C56B 1.55(4) .
O52B C53B 1.42(3) .
C53B C85B 1.58(4) .
C53B C54B 1.65(4) .
C54B C55B 1.45(4) .
C55B O87B 1.44(3) .
C55B C56B 1.58(4) .
C56B O88B 1.46(3) .
C57B O58B 1.42(3) .
C61B O62B 1.34(3) .
O62B Na3 2.43(2) 4_456
C65B O66B 1.63(4) .
O66B Na2 2.36(3) .
O67B Na3 2.37(3) .
O68B Na3 2.36(3) .
C69B O70B 1.37(4) .
O70B Na2 2.46(2) .
C73B O74B 1.48(4) .
C77B O78B 1.40(3) .
O79B Na1 2.51(2) .
O80B Na1 2.39(2) .
C81B O82B 1.42(3) .
O82B Na1 2.41(2) 4_446
C85B O86B 1.36(4) .
Cs1 O52A 3.062(18) 3_655
Cs1 O86A 3.16(3) 3_655
Cs1 O62 3.261(18) 3_655
Cs1 C85A 3.77(3) 3_655
Cs1 W18 4.384(4) 3_655
Na1 O7W 2.36(2) .
Na1 O82B 2.41(2) 4_546
Na1 O7 2.475(18) 3_645
Na1 O45B 2.53(2) 4_546
Na2 O8W 2.34(3) .
Na2 O9W 2.47(3) .
Na2 O40 2.50(2) 2_655
Na3 O62B 2.43(2) 4_556
Na3 O56 2.67(2) 3_655
Na3 O10B 2.68(2) 4_556
