#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:54:54 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179546 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/15/4501523.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_4501523
loop_
_publ_author_name
'Lin, Jing-Xiang'
'Lü, Jian'
'Yang, Hong-Xun'
'Cao, Rong'
_publ_section_title
;
 Construction of Train-Like Supramolecular Structures from
 Decamethylcucurbit[5]uril and Iso- or Hetero-Keggin-Type
 Polyoxotungstates
;
_journal_issue                   4
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1966
_journal_paper_doi               10.1021/cg1000528
_journal_volume                  10
_journal_year                    2010
_chemical_formula_sum            'C80 H134 N40 Na6 O76 W12'
_chemical_formula_weight         5214.8
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           59
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2a'
_symmetry_space_group_name_H-M   'P m m n :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.097(3)
_cell_length_b                   32.092(6)
_cell_length_c                   14.403(3)
_cell_measurement_reflns_used    8474
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      0.369
_cell_measurement_theta_min      0.156
_cell_volume                     6978(2)
_computing_cell_refinement       'SHELXL-97 (Sheldrick, 1997)'
_computing_data_collection       'SHELXL-97 (Sheldrick, 1997)'
_computing_data_reduction        'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0903
_diffrn_reflns_av_sigmaI/netI    0.0480
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            59166
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    9.978
_exptl_absorpt_correction_T_max  0.369
_exptl_absorpt_correction_T_min  0.156
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    2.466
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             4844.0
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.599
_refine_diff_density_min         -2.535
_refine_diff_density_rms         0.437
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.286
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     552
_refine_ls_number_reflns         8441
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.286
_refine_ls_R_factor_all          0.0931
_refine_ls_R_factor_gt           0.0885
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0772P)²+215.7773P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2161
_refine_ls_wR_factor_ref         0.2233
_reflns_number_gt                8151
_reflns_number_total             8441
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg1000528_si_002.cif
_cod_data_source_block           t
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'ORTHORHOMBIC' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from
2011-04-26.

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed
to 'constr' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      PMMN
_cod_database_code               4501523
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'x+1/2, -y, -z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'-x-1/2, y, z'
'x, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.8454(11) 0.0927(5) 0.2559(11) 0.036(3) Uani 1 1 d .
H1A H 0.9086 0.0932 0.2482 0.053 Uiso 1 1 calc R
H1B H 0.8285 0.0674 0.2868 0.053 Uiso 1 1 calc R
H1C H 0.8271 0.1162 0.2923 0.053 Uiso 1 1 calc R
C2 C 0.8017(9) 0.0945(4) 0.1625(10) 0.025(3) Uani 1 1 d .
C3 C 0.7500 0.0348(5) 0.0791(13) 0.018(3) Uani 1 2 d S
C4 C 0.7500 0.1564(7) 0.0894(15) 0.032(5) Uani 1 2 d S
C5 C 0.9106(10) 0.0429(5) 0.0883(12) 0.034(4) Uani 1 1 d .
H5A H 0.9459 0.0481 0.1433 0.041 Uiso 1 1 calc R
H5B H 0.9081 0.0129 0.0796 0.041 Uiso 1 1 calc R
C6 C 0.9131(10) 0.1496(4) 0.1016(10) 0.027(3) Uani 1 1 d .
H6A H 0.9101 0.1798 0.1020 0.032 Uiso 1 1 calc R
H6B H 0.9484 0.1411 0.1545 0.032 Uiso 1 1 calc R
C7 C 1.0815(12) 0.0958(5) 0.0854(12) 0.041(4) Uani 1 1 d .
H7A H 1.0547 0.0973 0.1458 0.061 Uiso 1 1 calc R
H7B H 1.1206 0.1191 0.0771 0.061 Uiso 1 1 calc R
H7C H 1.1144 0.0703 0.0801 0.061 Uiso 1 1 calc R
C8 C 1.0086(11) 0.0969(5) 0.0104(11) 0.033(3) Uani 1 1 d .
C9 C 1.0416(10) 0.0988(5) -0.0944(11) 0.030(3) Uani 1 1 d .
C10 C 1.1429(9) 0.0969(6) -0.1055(13) 0.040(4) Uani 1 1 d .
H10A H 1.1644 0.0710 -0.0810 0.060 Uiso 1 1 calc R
H10B H 1.1695 0.1196 -0.0724 0.060 Uiso 1 1 calc R
H10C H 1.1580 0.0988 -0.1701 0.060 Uiso 1 1 calc R
C11 C 0.9452(10) 0.0425(5) -0.0760(11) 0.031(3) Uani 1 1 d .
C12 C 0.9635(10) 0.1617(5) -0.0598(12) 0.032(3) Uani 1 1 d .
C13 C 1.0079(11) 0.0508(5) -0.2315(11) 0.035(3) Uani 1 1 d .
H13A H 1.0010 0.0208 -0.2334 0.042 Uiso 1 1 calc R
H13B H 1.0679 0.0572 -0.2509 0.042 Uiso 1 1 calc R
C14 C 1.0241(11) 0.1567(4) -0.2192(12) 0.034(3) Uani 1 1 d .
H14A H 1.0267 0.1869 -0.2157 0.041 Uiso 1 1 calc R
H14B H 1.0813 0.1470 -0.2409 0.041 Uiso 1 1 calc R
C15 C 0.9621(11) 0.1094(4) -0.3454(10) 0.029(3) Uani 1 1 d .
C16 C 1.0492(12) 0.1079(5) -0.4008(12) 0.040(4) Uani 1 1 d .
H16A H 1.0621 0.1351 -0.4250 0.060 Uiso 1 1 calc R
H16B H 1.0432 0.0886 -0.4512 0.060 Uiso 1 1 calc R
H16C H 1.0964 0.0991 -0.3608 0.060 Uiso 1 1 calc R
C17 C 0.8748(11) 0.1135(4) -0.4070(10) 0.030(3) Uani 1 1 d .
C18 C 0.8916(13) 0.1214(6) -0.5100(10) 0.042(4) Uani 1 1 d .
H18A H 0.8363 0.1209 -0.5430 0.062 Uiso 1 1 calc R
H18B H 0.9299 0.1002 -0.5341 0.062 Uiso 1 1 calc R
H18C H 0.9190 0.1482 -0.5178 0.062 Uiso 1 1 calc R
C19 C 0.8728(10) 0.0488(5) -0.3282(11) 0.031(3) Uani 1 1 d .
C20 C 0.8794(11) 0.1665(5) -0.2949(11) 0.032(3) Uani 1 1 d .
C21 C 0.7500 0.1682(7) -0.3941(16) 0.031(4) Uani 1 2 d S
H21A H 0.7500 0.1967 -0.3717 0.037 Uiso 1 2 calc SR
H21B H 0.7500 0.1690 -0.4614 0.037 Uiso 1 2 calc SR
C22 C 0.7500 0.0602(7) -0.4374(16) 0.035(5) Uani 1 2 d S
H22A H 0.7500 0.0300 -0.4415 0.042 Uiso 1 2 calc SR
H22B H 0.7500 0.0711 -0.5002 0.042 Uiso 1 2 calc SR
N1 N 0.8232(8) 0.0575(4) 0.1052(9) 0.030(3) Uani 1 1 d .
N2 N 0.8245(8) 0.1332(3) 0.1123(9) 0.028(3) Uani 1 1 d .
N3 N 0.9570(9) 0.1365(4) 0.0182(9) 0.030(3) Uani 1 1 d .
N4 N 0.9547(8) 0.0606(4) 0.0109(9) 0.026(3) Uani 1 1 d .
N5 N 0.9962(9) 0.0645(4) -0.1388(9) 0.029(3) Uani 1 1 d .
N6 N 1.0081(9) 0.1398(4) -0.1242(9) 0.032(3) Uani 1 1 d .
N7 N 0.9571(9) 0.1450(4) -0.2869(9) 0.032(3) Uani 1 1 d .
N8 N 0.9456(9) 0.0697(4) -0.2979(10) 0.036(3) Uani 1 1 d .
N9 N 0.8300(9) 0.0735(4) -0.3911(9) 0.031(3) Uani 1 1 d .
N10 N 0.8287(9) 0.1476(4) -0.3626(9) 0.031(3) Uani 1 1 d .
O1 O 0.7500 0.0019(4) 0.0385(11) 0.033(3) Uani 1 2 d S
O2 O 0.9036(8) 0.0108(3) -0.0931(9) 0.039(3) Uani 1 1 d .
O3 O 0.8499(8) 0.0145(4) -0.3016(9) 0.043(3) Uani 1 1 d .
O4 O 0.7500 0.1909(5) 0.0530(13) 0.041(4) Uani 1 2 d S
O5 O 0.9330(8) 0.1968(3) -0.0653(8) 0.035(3) Uani 1 1 d .
O6 O 0.8582(7) 0.1965(3) -0.2489(8) 0.034(2) Uani 1 1 d .
W1 W 1.05993(6) 0.2500 0.55400(6) 0.0282(2) Uani 1 2 d S
W2 W 1.2500 0.19848(3) 0.62961(6) 0.0346(2) Uani 1 2 d S
W3 W 1.2500 0.19151(3) 0.20925(6) 0.0330(2) Uani 1 2 d S
W4 W 1.06237(5) 0.19546(2) 0.34349(5) 0.0395(2) Uani 1 1 d .
W5 W 1.2500 0.14165(3) 0.40397(6) 0.0368(3) Uani 1 2 d S
Na1 Na 0.9328(7) 0.2500 -0.1833(8) 0.043(2) Uani 1 2 d S
Na2 Na 0.8552(9) 0.2500 0.0220(9) 0.059(3) Uani 1 2 d S
Na3 Na 0.7500 0.0067(3) -0.1423(8) 0.045(2) Uani 1 2 d S
O1W O 0.7500 0.2500 -0.1194(16) 0.044(6) Uani 1 4 d S
O2W O 1.0940(13) 0.2500 -0.1680(15) 0.053(5) Uani 1 2 d S
O3W O 0.7500 -0.0554(6) -0.2184(14) 0.056(5) Uani 1 2 d S
O4W O 1.0460(10) 0.0611(5) 0.3231(13) 0.072(5) Uani 1 1 d .
O5W O 0.7500 0.0880(10) -0.132(2) 0.102(10) Uani 1 2 d S
O7W O 0.932(3) 0.0097(9) 0.434(2) 0.068(9) Uani 0.50 1 d P
O8W O 0.7500 0.1897(12) 0.326(4) 0.086(17) Uani 0.50 2 d SP
O9W O 0.852(4) 0.2500 0.199(3) 0.075(15) Uani 0.50 2 d SP
O21 O 1.2500 0.2500 0.7015(13) 0.025(4) Uani 1 4 d S
O22 O 1.2500 0.1629(4) 0.7176(9) 0.029(3) Uani 1 2 d S
O23 O 1.2500 0.1378(5) 0.2683(12) 0.040(4) Uani 1 2 d S
O24 O 1.2500 0.1763(5) 0.0972(11) 0.050(5) Uani 1 2 d S
O25 O 1.2500 0.0899(5) 0.4256(12) 0.049(5) Uani 1 2 d S
O26 O 1.2500 0.2500 0.1879(17) 0.076(12) Uani 1 4 d S
O7 O 0.9711(10) 0.1702(5) 0.3115(9) 0.058(4) Uani 1 1 d .
O8 O 1.2500 0.1618(6) 0.5270(13) 0.079(9) Uani 1 2 d S
O10 O 1.2917(12) 0.2022(5) 0.3555(12) 0.018(4) Uani 0.50 1 d P
O11 O 1.0290(14) 0.2918(4) 0.4683(9) 0.078(6) Uani 1 1 d .
O12 O 1.2078(16) 0.2500 0.5288(16) 0.016(5) Uiso 0.50 2 d SP
O13 O 1.3704(12) 0.2085(4) 0.6126(16) 0.097(8) Uani 1 1 d .
O15 O 1.1255(13) 0.1921(6) 0.2298(15) 0.115(9) Uani 1 1 d .
O16 O 0.974(2) 0.2500 0.623(2) 0.102(11) Uani 1 2 d S
O18 O 1.1334(17) 0.2500 0.4154(15) 0.016(5) Uani 0.50 2 d SP
O19 O 1.3712(14) 0.1518(8) 0.3941(13) 0.121(10) Uani 1 1 d .
O14 O 1.027(3) 0.2500 0.3075(14) 0.104(12) Uani 1 2 d S
O6W O 1.021(4) 0.2500 0.094(3) 0.09(2) Uani 0.50 2 d SP
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
N2 C2 N1 110.4(11) . .
N2 C2 C1 111.7(12) . .
N1 C2 C1 111.9(12) . .
N2 C2 C2 103.5(7) . 7_755
N1 C2 C2 102.7(7) . 7_755
C1 C2 C2 116.1(9) . 7_755
O1 C3 N1 126.5(8) . .
O1 C3 N1 126.5(8) . 7_755
N1 C3 N1 107.0(16) . 7_755
O4 C4 N2 125.9(9) . 7_755
O4 C4 N2 125.9(9) . .
N2 C4 N2 108.2(18) 7_755 .
N4 C5 N1 116.0(12) . .
N3 C6 N2 114.2(12) . .
N4 C8 N3 113.5(13) . .
N4 C8 C7 112.6(13) . .
N3 C8 C7 109.8(13) . .
N4 C8 C9 102.4(12) . .
N3 C8 C9 101.7(12) . .
C7 C8 C9 116.2(14) . .
N5 C9 N6 112.9(12) . .
N5 C9 C10 113.2(14) . .
N6 C9 C10 110.3(12) . .
N5 C9 C8 104.0(12) . .
N6 C9 C8 101.7(12) . .
C10 C9 C8 114.1(13) . .
O2 C11 N5 125.5(15) . .
O2 C11 N4 125.7(15) . .
N5 C11 N4 108.7(13) . .
O5 C12 N6 128.8(15) . .
O5 C12 N3 124.4(16) . .
N6 C12 N3 106.9(13) . .
N5 C13 N8 113.9(13) . .
N7 C14 N6 114.1(12) . .
N7 C15 N8 114.3(12) . .
N7 C15 C16 112.3(12) . .
N8 C15 C16 111.1(13) . .
N7 C15 C17 102.6(12) . .
N8 C15 C17 101.0(11) . .
C16 C15 C17 114.8(12) . .
N10 C17 N9 111.7(12) . .
N10 C17 C18 112.6(13) . .
N9 C17 C18 111.9(13) . .
N10 C17 C15 102.4(11) . .
N9 C17 C15 102.8(12) . .
C18 C17 C15 114.7(13) . .
O3 C19 N8 125.1(15) . .
O3 C19 N9 126.9(15) . .
N8 C19 N9 108.0(13) . .
O6 C20 N7 125.6(15) . .
O6 C20 N10 126.1(15) . .
N7 C20 N10 108.3(13) . .
N10 C21 N10 112.1(18) 7_755 .
N9 C22 N9 113.4(18) . 7_755
C3 N1 C5 121.7(12) . .
C3 N1 C2 113.5(12) . .
C5 N1 C2 124.3(12) . .
C4 N2 C6 121.9(12) . .
C4 N2 C2 112.2(12) . .
C6 N2 C2 125.1(12) . .
C12 N3 C6 122.6(13) . .
C12 N3 C8 113.4(13) . .
C6 N3 C8 123.7(12) . .
C11 N4 C5 119.6(12) . .
C11 N4 C8 113.4(12) . .
C5 N4 C8 127.0(13) . .
C11 N5 C13 121.9(13) . .
C11 N5 C9 111.3(12) . .
C13 N5 C9 126.4(13) . .
C12 N6 C9 115.9(13) . .
C12 N6 C14 121.7(13) . .
C9 N6 C14 122.4(13) . .
C20 N7 C15 113.7(13) . .
C20 N7 C14 121.6(13) . .
C15 N7 C14 124.6(14) . .
C19 N8 C15 114.6(13) . .
C19 N8 C13 121.5(13) . .
C15 N8 C13 123.5(13) . .
C19 N9 C22 121.9(14) . .
C19 N9 C17 113.2(13) . .
C22 N9 C17 124.9(15) . .
C20 N10 C21 118.8(14) . .
C20 N10 C17 112.1(13) . .
C21 N10 C17 127.4(15) . .
C3 O1 Na3 115.6(13) . .
C11 O2 Na3 126.5(11) . .
C19 O3 Na3 120.0(11) . .
C4 O4 Na2 139.3(5) . .
C4 O4 Na2 139.3(5) . 2_655
Na2 O4 Na2 78.4(7) . 2_655
C12 O5 Na1 134.5(12) . .
C12 O5 Na2 143.1(12) . .
Na1 O5 Na2 82.3(4) . .
C20 O6 Na1 134.5(11) . .
O16 W1 O11 101.9(11) . 8_565
O16 W1 O11 101.9(11) . .
O11 W1 O11 91.0(8) 8_565 .
O16 W1 O13 99.5(12) . 7_855
O11 W1 O13 85.9(7) 8_565 7_855
O11 W1 O13 158.6(10) . 7_855
O16 W1 O13 99.5(12) . 2_755
O11 W1 O13 158.6(10) 8_565 2_755
O11 W1 O13 85.9(7) . 2_755
O13 W1 O13 89.3(8) 7_855 2_755
O16 W1 O12 151.4(15) . .
O11 W1 O12 98.0(8) 8_565 .
O11 W1 O12 98.0(8) . .
O13 W1 O12 61.6(8) 7_855 .
O13 W1 O12 61.6(8) 2_755 .
O16 W1 O18 156.8(15) . .
O11 W1 O18 63.1(7) 8_565 .
O11 W1 O18 63.1(7) . .
O13 W1 O18 96.9(9) 7_855 .
O13 W1 O18 96.9(9) 2_755 .
O12 W1 O18 51.7(9) . .
O22 W2 O13 102.3(6) . .
O22 W2 O13 102.3(6) . 7_855
O13 W2 O13 154.9(11) . 7_855
O22 W2 O8 99.5(7) . .
O13 W2 O8 90.3(6) . .
O13 W2 O8 90.3(6) 7_855 .
O22 W2 O21 99.9(7) . .
O13 W2 O21 85.6(5) . .
O13 W2 O21 85.6(5) 7_855 .
O8 W2 O21 160.6(7) . .
O22 W2 O12 162.5(6) . .
O13 W2 O12 93.7(8) . .
O13 W2 O12 61.3(8) 7_855 .
O8 W2 O12 87.3(6) . .
O21 W2 O12 74.0(6) . .
O22 W2 O12 162.5(6) . 2_755
O13 W2 O12 61.3(8) . 2_755
O13 W2 O12 93.7(8) 7_855 2_755
O8 W2 O12 87.3(6) . 2_755
O21 W2 O12 74.0(6) . 2_755
O12 W2 O12 32.3(12) . 2_755
O24 W3 O26 97.5(9) . .
O24 W3 O15 98.7(8) . 7_855
O26 W3 O15 90.9(6) . 7_855
O24 W3 O15 98.7(8) . .
O26 W3 O15 90.9(6) . .
O15 W3 O15 162.1(14) 7_855 .
O24 W3 O23 99.5(8) . .
O26 W3 O23 163.0(9) . .
O15 W3 O23 86.6(5) 7_855 .
O15 W3 O23 86.6(5) . .
O24 W3 O10 162.0(5) . .
O26 W3 O10 90.1(8) . .
O15 W3 O10 64.6(9) 7_855 .
O15 W3 O10 97.5(9) . .
O23 W3 O10 73.7(6) . .
O24 W3 O10 162.0(5) . 7_855
O26 W3 O10 90.1(8) . 7_855
O15 W3 O10 97.5(9) 7_855 7_855
O15 W3 O10 64.6(9) . 7_855
O23 W3 O10 73.7(6) . 7_855
O10 W3 O10 32.9(9) . 7_855
O24 W3 W5 133.5(6) . .
O26 W3 W5 129.0(7) . .
O15 W3 W5 82.5(5) 7_855 .
O15 W3 W5 82.5(5) . .
O23 W3 W5 34.0(5) . .
O10 W3 W5 41.8(4) . .
O10 W3 W5 41.8(4) 7_855 .
O7 W4 O19 100.8(10) . 7_855
O7 W4 O15 98.6(9) . .
O19 W4 O15 91.4(7) 7_855 .
O7 W4 O14 98.2(13) . .
O19 W4 O14 161.0(14) 7_855 .
O15 W4 O14 87.5(9) . .
O7 W4 O11 98.4(8) . 8_565
O19 W4 O11 86.2(7) 7_855 8_565
O15 W4 O11 163.0(10) . 8_565
O14 W4 O11 89.2(8) . 8_565
O7 W4 O10 152.9(7) . 7_855
O19 W4 O10 60.7(9) 7_855 7_855
O15 W4 O10 64.8(9) . 7_855
O14 W4 O10 102.1(13) . 7_855
O11 W4 O10 99.6(7) 8_565 7_855
O7 W4 O18 151.9(8) . .
O19 W4 O18 98.3(10) 7_855 .
O15 W4 O18 101.4(10) . .
O14 W4 O18 63.4(11) . .
O11 W4 O18 62.4(8) 8_565 .
O10 W4 O18 55.1(7) 7_855 .
O25 W5 O19 100.7(8) . .
O25 W5 O19 100.7(8) . 7_855
O19 W5 O19 158.0(14) . 7_855
O25 W5 O8 99.5(8) . .
O19 W5 O8 90.7(7) . .
O19 W5 O8 90.7(7) 7_855 .
O25 W5 O23 97.0(7) . .
O19 W5 O23 86.3(6) . .
O19 W5 O23 86.3(6) 7_855 .
O8 W5 O23 163.5(7) . .
O25 W5 O10 160.8(6) . .
O19 W5 O10 62.0(9) . .
O19 W5 O10 96.0(9) 7_855 .
O8 W5 O10 89.7(7) . .
O23 W5 O10 74.5(6) . .
O25 W5 O10 160.8(6) . 7_855
O19 W5 O10 96.0(9) . 7_855
O19 W5 O10 62.0(9) 7_855 7_855
O8 W5 O10 89.7(7) . 7_855
O23 W5 O10 74.5(6) . 7_855
O10 W5 O10 33.9(10) . 7_855
O25 W5 W3 130.3(6) . .
O19 W5 W3 81.2(5) . .
O19 W5 W3 81.2(5) 7_855 .
O8 W5 W3 130.2(5) . .
O23 W5 W3 33.3(4) . .
O10 W5 W3 43.4(4) . .
O10 W5 W3 43.4(4) 7_855 .
O6 Na1 O6 98.9(7) . 8_565
O6 Na1 O5 76.0(4) . .
O6 Na1 O5 146.5(7) 8_565 .
O6 Na1 O5 146.5(7) . 8_565
O6 Na1 O5 76.0(4) 8_565 8_565
O5 Na1 O5 90.3(6) . 8_565
O6 Na1 O2W 122.3(5) . .
O6 Na1 O2W 122.3(5) 8_565 .
O5 Na1 O2W 86.3(5) . .
O5 Na1 O2W 86.3(5) 8_565 .
O6 Na1 O16 72.7(6) . 1_554
O6 Na1 O16 72.7(6) 8_565 1_554
O5 Na1 O16 133.4(4) . 1_554
O5 Na1 O16 133.4(4) 8_565 1_554
O2W Na1 O16 82.4(10) . 1_554
O6 Na1 O1W 70.1(5) . .
O6 Na1 O1W 70.1(5) 8_565 .
O5 Na1 O1W 77.2(5) . .
O5 Na1 O1W 77.2(5) 8_565 .
O2W Na1 O1W 156.4(8) . .
O16 Na1 O1W 121.2(9) 1_554 .
O6 Na1 Na2 101.8(5) . .
O6 Na1 Na2 101.8(5) 8_565 .
O5 Na1 Na2 49.1(3) . .
O5 Na1 Na2 49.1(3) 8_565 .
O2W Na1 Na2 106.4(7) . .
O16 Na1 Na2 171.1(9) 1_554 .
O1W Na1 Na2 50.0(5) . .
O5 Na2 O5 89.6(7) . 8_565
O5 Na2 O4 82.3(4) . .
O5 Na2 O4 158.4(8) 8_565 .
O5 Na2 O4 158.4(8) . 2_655
O5 Na2 O4 82.3(4) 8_565 2_655
O4 Na2 O4 97.9(7) . 2_655
O5 Na2 O9W 121.9(8) . .
O5 Na2 O9W 121.9(8) 8_565 .
O4 Na2 O9W 79.1(9) . .
O4 Na2 O9W 79.1(9) 2_655 .
O5 Na2 O1W 83.6(5) . .
O5 Na2 O1W 83.6(5) 8_565 .
O4 Na2 O1W 75.6(5) . .
O4 Na2 O1W 75.6(5) 2_655 .
O9W Na2 O1W 140.9(14) . .
O5 Na2 O6W 75.6(9) . .
O5 Na2 O6W 75.6(9) 8_565 .
O4 Na2 O6W 121.0(7) . .
O4 Na2 O6W 121.0(7) 2_655 .
O9W Na2 O6W 68.5(17) . .
O1W Na2 O6W 150.5(13) . .
O5 Na2 Na2 119.0(4) . 2_655
O5 Na2 Na2 119.0(4) 8_565 2_655
O4 Na2 Na2 50.8(3) . 2_655
O4 Na2 Na2 50.8(3) 2_655 2_655
O9W Na2 Na2 88.9(13) . 2_655
O1W Na2 Na2 52.0(4) . 2_655
O6W Na2 Na2 157.4(12) . 2_655
O5 Na2 Na1 48.7(3) . .
O5 Na2 Na1 48.7(3) 8_565 .
O4 Na2 Na1 113.4(6) . .
O4 Na2 Na1 113.4(6) 2_655 .
O9W Na2 Na1 159.5(14) . .
O1W Na2 Na1 59.6(5) . .
O6W Na2 Na1 91.0(13) . .
Na2 Na2 Na1 111.6(3) 2_655 .
O3W Na3 O2 100.9(4) . .
O3W Na3 O2 100.9(4) . 7_755
O2 Na3 O2 145.4(8) . 7_755
O3W Na3 O1 115.4(7) . .
O2 Na3 O1 73.2(4) . .
O2 Na3 O1 73.2(4) 7_755 .
O3W Na3 O5W 154.4(11) . .
O2 Na3 O5W 86.0(4) . .
O2 Na3 O5W 86.0(4) 7_755 .
O1 Na3 O5W 90.2(9) . .
O3W Na3 O3 71.3(6) . 7_755
O2 Na3 O3 139.5(5) . 7_755
O2 Na3 O3 73.5(4) 7_755 7_755
O1 Na3 O3 146.7(3) . 7_755
O5W Na3 O3 87.4(7) . 7_755
O3W Na3 O3 71.3(6) . .
O2 Na3 O3 73.5(4) . .
O2 Na3 O3 139.5(5) 7_755 .
O1 Na3 O3 146.7(3) . .
O5W Na3 O3 87.4(7) . .
O3 Na3 O3 66.3(6) 7_755 .
Na2 O1W Na2 75.9(8) . 2_655
Na2 O1W Na1 146.4(8) . 2_655
Na2 O1W Na1 70.5(4) 2_655 2_655
Na2 O1W Na1 70.5(4) . .
Na2 O1W Na1 146.4(8) 2_655 .
Na1 O1W Na1 143.1(10) 2_655 .
W2 O21 W2 115.9(9) . 2_755
W3 O23 W5 112.7(7) . .
W3 O26 W3 161.3(15) . 2_755
W5 O8 W2 161.5(10) . .
O10 O10 W5 73.0(5) 7_855 .
O10 O10 W4 172.8(4) 7_855 7_855
W5 O10 W4 103.1(8) . 7_855
O10 O10 W3 73.6(5) 7_855 .
W5 O10 W3 94.9(6) . .
W4 O10 W3 101.1(7) 7_855 .
W1 O11 W4 134.7(11) . 8_565
O12 O12 W1 170.8(6) 2_755 .
O12 O12 W2 73.8(6) 2_755 .
W1 O12 W2 100.0(7) . .
O12 O12 W2 73.8(6) 2_755 2_755
W1 O12 W2 100.0(7) . 2_755
W2 O12 W2 92.4(8) . 2_755
W2 O13 W1 136.2(11) . 2_755
W4 O15 W3 129.1(13) . .
W1 O16 Na1 141(2) . 1_556
W1 O18 W4 99.6(8) . .
W1 O18 W4 99.6(8) . 8_565
W4 O18 W4 99.2(9) . 8_565
W5 O19 W4 133.4(13) . 7_855
W4 O14 W4 134.0(19) . 8_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.498(19) .
C2 N2 1.478(17) .
C2 N1 1.482(18) .
C2 C2 1.56(3) 7_755
C3 O1 1.21(2) .
C3 N1 1.375(16) .
C3 N1 1.375(16) 7_755
C4 O4 1.23(3) .
C4 N2 1.389(18) 7_755
C4 N2 1.389(18) .
C5 N4 1.42(2) .
C5 N1 1.421(19) .
C6 N3 1.435(19) .
C6 N2 1.445(18) .
C7 C8 1.54(2) .
C8 N4 1.423(19) .
C8 N3 1.493(19) .
C8 C9 1.59(2) .
C9 N5 1.446(19) .
C9 N6 1.473(19) .
C9 C10 1.54(2) .
C11 O2 1.221(19) .
C11 N5 1.38(2) .
C11 N4 1.39(2) .
C12 O5 1.219(18) .
C12 N6 1.34(2) .
C12 N3 1.388(19) .
C13 N5 1.417(19) .
C13 N8 1.47(2) .
C14 N7 1.45(2) .
C14 N6 1.49(2) .
C15 N7 1.421(18) .
C15 N8 1.470(18) .
C15 C16 1.54(2) .
C15 C17 1.59(2) .
C17 N10 1.446(19) .
C17 N9 1.469(17) .
C17 C18 1.53(2) .
C19 O3 1.214(18) .
C19 N8 1.36(2) .
C19 N9 1.37(2) .
C20 O6 1.211(18) .
C20 N7 1.37(2) .
C20 N10 1.38(2) .
C21 N10 1.432(17) 7_755
C21 N10 1.432(17) .
C22 N9 1.445(17) .
C22 N9 1.445(17) 7_755
O1 Na3 2.61(2) .
O2 Na3 2.429(12) .
O3 Na3 2.757(16) .
O4 Na2 2.514(15) .
O4 Na2 2.514(15) 2_655
O5 Na1 2.410(13) .
O5 Na2 2.425(14) .
O6 Na1 2.261(12) .
W1 O16 1.63(2) .
W1 O11 1.883(13) 8_565
W1 O11 1.883(13) .
W1 O13 1.896(15) 7_855
W1 O13 1.896(15) 2_755
W1 O12 2.26(2) .
W1 O18 2.28(2) .
W2 O22 1.704(13) .
W2 O13 1.862(18) .
W2 O13 1.862(18) 7_855
W2 O8 1.89(2) .
W2 O21 1.951(10) .
W2 O12 2.291(16) .
W2 O12 2.291(16) 2_755
W3 O24 1.686(17) .
W3 O26 1.902(4) .
W3 O15 1.903(19) 7_855
W3 O15 1.903(19) .
W3 O23 1.921(16) .
W3 O10 2.225(17) .
W3 O10 2.225(17) 7_855
W3 W5 3.2288(13) .
W4 O7 1.665(13) .
W4 O19 1.870(17) 7_855
W4 O15 1.898(19) .
W4 O14 1.901(13) .
W4 O11 1.911(15) 8_565
W4 O10 2.220(18) 7_855
W4 O18 2.299(16) .
W5 O25 1.691(17) .
W5 O19 1.86(2) .
W5 O19 1.86(2) 7_855
W5 O8 1.886(19) .
W5 O23 1.958(17) .
W5 O10 2.159(16) .
W5 O10 2.159(16) 7_855
Na1 O6 2.261(12) 8_565
Na1 O5 2.410(13) 8_565
Na1 O2W 2.44(2) .
Na1 O16 2.85(3) 1_554
Na1 O1W 2.909(13) .
Na1 Na2 3.181(17) .
Na2 O5 2.425(14) 8_565
Na2 O4 2.514(15) 2_655
Na2 O9W 2.54(4) .
Na2 O1W 2.58(2) .
Na2 O6W 2.70(6) .
Na2 Na2 3.18(3) 2_655
Na3 O3W 2.27(2) .
Na3 O2 2.429(12) 7_755
Na3 O5W 2.61(3) .
Na3 O3 2.757(16) 7_755
O1W Na2 2.58(2) 2_655
O1W Na1 2.909(13) 2_655
O21 W2 1.951(10) 2_755
O26 W3 1.902(4) 2_755
O10 O10 1.26(4) 7_855
O10 W4 2.220(18) 7_855
O11 W4 1.911(15) 8_565
O12 O12 1.28(5) 2_755
O12 W2 2.291(16) 2_755
O13 W1 1.896(15) 2_755
O16 Na1 2.85(3) 1_556
O18 W4 2.299(16) 8_565
O19 W4 1.870(17) 7_855
O14 W4 1.901(13) 8_565
