#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:54:54 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179546 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/15/4501525.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_4501525
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 H140 N40 Na4 O80 Si W12'
_chemical_formula_weight         5266.9
_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                   15.194(3)
_cell_length_b                   32.016(6)
_cell_length_c                   14.397(3)
_cell_measurement_reflns_used    8502
_cell_measurement_temperature    293(2)
_cell_volume                     7003(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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0491
_diffrn_reflns_av_sigmaI/netI    0.0339
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            52994
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.33
_exptl_absorpt_coefficient_mu    9.948
_exptl_absorpt_correction_T_max  0.303
_exptl_absorpt_correction_T_min  0.134
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    2.479
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             4892.0
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.650
_refine_diff_density_min         -3.749
_refine_diff_density_rms         0.268
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         8485
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.127
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0541
_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)+(0.0683P)²+99.3957P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1448
_refine_ls_wR_factor_ref         0.1479
_reflns_number_gt                7869
_reflns_number_total             8485
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg1000528_si_004.cif
_cod_data_source_block           1
_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               4501525
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 0.2500 0.0346(3) 0.0761(8) 0.022(2) Uani 1 2 d S
C2 C 0.3021(6) 0.0934(3) 0.1593(6) 0.0252(17) Uani 1 1 d .
C3 C 0.3456(7) 0.0918(3) 0.2537(6) 0.038(2) Uani 1 1 d .
H3A H 0.3298 0.0662 0.2843 0.057 Uiso 1 1 calc R
H3B H 0.3262 0.1151 0.2903 0.057 Uiso 1 1 calc R
H3C H 0.4083 0.0930 0.2464 0.057 Uiso 1 1 calc R
C4 C 0.2500 0.1551(4) 0.0870(9) 0.030(3) Uani 1 2 d S
C5 C 0.4108(6) 0.1488(3) 0.0988(6) 0.0279(17) Uani 1 1 d .
H5A H 0.4458 0.1406 0.1521 0.033 Uiso 1 1 calc R
H5B H 0.4074 0.1790 0.0986 0.033 Uiso 1 1 calc R
C6 C 0.4096(5) 0.0406(3) 0.0857(6) 0.0255(17) Uani 1 1 d .
H6A H 0.4062 0.0107 0.0755 0.031 Uiso 1 1 calc R
H6B H 0.4457 0.0453 0.1403 0.031 Uiso 1 1 calc R
C7 C 0.4450(5) 0.0422(3) -0.0797(7) 0.0263(18) Uani 1 1 d .
C8 C 0.5071(5) 0.0970(3) 0.0079(6) 0.0252(17) Uani 1 1 d .
C9 C 0.5408(5) 0.0996(2) -0.0964(7) 0.0245(17) Uani 1 1 d .
C10 C 0.6407(5) 0.0958(3) -0.1080(8) 0.036(2) Uani 1 1 d .
H10A H 0.6554 0.0968 -0.1728 0.055 Uiso 1 1 calc R
H10B H 0.6602 0.0697 -0.0823 0.055 Uiso 1 1 calc R
H10C H 0.6691 0.1184 -0.0762 0.055 Uiso 1 1 calc R
C11 C 0.4638(5) 0.1605(2) -0.0597(6) 0.0223(16) Uani 1 1 d .
C12 C 0.5785(7) 0.0948(3) -0.9182(8) 0.041(2) Uani 1 1 d .
H12A H 0.6180 0.1180 -0.9256 0.061 Uiso 1 1 calc R
H12B H 0.6106 0.0692 -0.9247 0.061 Uiso 1 1 calc R
H12C H 0.5520 0.0960 -0.8578 0.061 Uiso 1 1 calc R
C13 C 0.5063(5) 0.0507(3) -0.2355(6) 0.0275(18) Uani 1 1 d .
H13A H 0.5659 0.0570 -0.2551 0.033 Uiso 1 1 calc R
H13B H 0.4991 0.0206 -0.2374 0.033 Uiso 1 1 calc R
C14 C 0.5227(5) 0.1561(2) -0.2192(6) 0.0250(17) Uani 1 1 d .
H14A H 0.5246 0.1864 -0.2159 0.030 Uiso 1 1 calc R
H14B H 0.5796 0.1467 -0.2413 0.030 Uiso 1 1 calc R
C15 C 0.3730(5) 0.0485(3) -0.3307(6) 0.0255(17) Uani 1 1 d .
C16 C 0.4616(6) 0.1089(2) -0.3483(6) 0.0254(17) Uani 1 1 d .
C17 C 0.3743(6) 0.1134(2) -0.4087(6) 0.0243(17) Uani 1 1 d .
C19 C 0.3893(8) 0.1223(3) -0.5106(7) 0.040(2) Uani 1 1 d .
H19A H 0.3339 0.1275 -0.5404 0.060 Uiso 1 1 calc R
H19B H 0.4174 0.0987 -0.5392 0.060 Uiso 1 1 calc R
H19C H 0.4263 0.1465 -0.5169 0.060 Uiso 1 1 calc R
C20 C 0.5465(7) 0.1084(3) -0.4046(8) 0.039(2) Uani 1 1 d .
H20A H 0.5526 0.1344 -0.4372 0.059 Uiso 1 1 calc R
H20B H 0.5448 0.0858 -0.4484 0.059 Uiso 1 1 calc R
H20C H 0.5957 0.1047 -0.3635 0.059 Uiso 1 1 calc R
C021 C 0.2500 0.1675(3) -0.3949(9) 0.026(2) Uani 1 2 d S
H02A H 0.2500 0.1964 -0.3749 0.031 Uiso 1 2 calc SR
H02B H 0.2500 0.1672 -0.4623 0.031 Uiso 1 2 calc SR
C21 C 0.3794(5) 0.1656(2) -0.2945(6) 0.0239(16) Uani 1 1 d .
C22 C 0.2500 0.0603(4) -0.4376(9) 0.027(2) Uani 1 2 d S
H22A H 0.2500 0.0708 -0.5008 0.032 Uiso 1 2 calc SR
H22B H 0.2500 0.0300 -0.4411 0.032 Uiso 1 2 calc SR
N1 N 0.4950(5) 0.0646(2) -0.1413(5) 0.0263(15) Uani 1 1 d .
N2 N 0.3295(5) 0.1476(2) -0.3621(5) 0.0249(14) Uani 1 1 d .
N3 N 0.3228(5) 0.0561(2) 0.1039(5) 0.0276(15) Uani 1 1 d .
N4 N 0.5091(5) 0.1398(2) -0.1262(5) 0.0248(14) Uani 1 1 d .
N5 N 0.4565(5) 0.1442(2) -0.2863(5) 0.0241(14) Uani 1 1 d .
N6 N 0.4461(5) 0.0693(2) -0.2999(5) 0.0254(15) Uani 1 1 d .
N7 N 0.3301(5) 0.0734(2) -0.3934(5) 0.0278(15) Uani 1 1 d .
N8 N 0.4548(5) 0.1353(2) 0.0157(5) 0.0244(14) Uani 1 1 d .
N9 N 0.3235(5) 0.1322(2) 0.1097(5) 0.0266(15) Uani 1 1 d .
N10 N 0.4520(5) 0.0596(2) 0.0066(5) 0.0260(15) Uani 1 1 d .
O1 O 0.2500 0.0014(3) 0.0354(7) 0.0307(19) Uani 1 2 d S
O2 O 0.4030(4) 0.01058(19) -0.0979(5) 0.0317(14) Uani 1 1 d .
O3 O 0.3495(4) 0.01395(19) -0.3060(5) 0.0369(16) Uani 1 1 d .
O4 O 0.2500 0.1895(3) 0.0529(8) 0.038(2) Uani 1 2 d S
O5 O 0.4348(5) 0.19611(18) -0.0661(5) 0.0338(15) Uani 1 1 d .
O6 O 0.3581(4) 0.19642(18) -0.2502(5) 0.0304(14) Uani 1 1 d .
O7 O 0.4718(12) 0.2500 -0.3752(12) 0.090(6) Uani 1 2 d S
O8 O 0.5285(7) 0.2086(2) -0.5349(5) 0.059(3) Uani 1 1 d .
O9 O 0.6301(7) 0.2083(2) -0.3877(9) 0.085(4) Uani 1 1 d .
O10 O 0.4698(6) 0.1692(3) -0.6933(5) 0.061(3) Uani 1 1 d .
O11 O 0.5284(13) 0.2500 -0.6956(8) 0.077(5) Uani 1 2 d S
O12 O 0.7500 0.1626(3) -0.2808(6) 0.0278(18) Uani 1 2 d S
O14 O 0.7500 0.2500 -0.3009(7) 0.022(2) Uani 1 4 d S
O15 O 0.6276(7) 0.1509(4) -0.6088(7) 0.100(5) Uani 1 1 d .
O16 O 0.6280(7) 0.1927(4) -0.7702(8) 0.099(5) Uani 1 1 d .
O17 O 0.7500 0.1609(3) -0.4728(7) 0.083(6) Uani 1 2 d S
O20 O 0.7500 0.2500 -0.8171(11) 0.062(6) Uani 1 4 d S
O21 O 0.7500 0.0863(3) -0.5713(8) 0.044(3) Uani 1 2 d S
O22 O 0.7500 0.1393(2) -0.7301(6) 0.0295(19) Uani 1 2 d S
O23 O 0.7500 0.1742(3) -0.9085(7) 0.051(3) Uani 1 2 d S
O13 O 0.7087(9) 0.2500 -0.4797(10) 0.014(3) Uani 0.50 2 d SP
O18 O 0.7896(7) 0.2919(3) -0.6416(7) 0.0155(19) Uani 0.50 1 d P
O19 O 0.8536(9) 0.2500 -0.5858(10) 0.014(3) Uiso 0.50 2 d SP
Na1 Na 0.2500 0.00628(18) -0.1463(5) 0.0429(14) Uani 1 2 d S
Na2 Na 0.4315(5) 0.2500 -0.1815(6) 0.057(2) Uani 1 2 d S
Si1 Si 0.7500 0.2500 -0.5872(3) 0.0123(7) Uani 1 4 d S
W1 W 0.7500 0.197743(15) -0.37007(4) 0.03235(14) Uani 1 2 d S
W2 W 0.56096(3) 0.2500 -0.44591(4) 0.02645(13) Uani 1 2 d S
W3 W 0.7500 0.191101(15) -0.79509(3) 0.02904(14) Uani 1 2 d S
W4 W 0.56026(2) 0.194682(12) -0.65747(3) 0.03060(12) Uani 1 1 d .
W5 W 0.7500 0.140518(16) -0.59527(4) 0.03877(16) Uani 1 2 d S
O1W O 0.3539(6) 0.2500 0.0201(7) 0.034(2) Uani 1 2 d S
O2W O 0.2500 0.2500 -0.1219(11) 0.047(4) Uani 1 4 d S
O3W O 0.5924(8) 0.2500 -0.1746(10) 0.055(3) Uani 1 2 d S
O4W O 0.2500 -0.0569(3) -0.2191(9) 0.052(3) Uani 1 2 d S
O5W O 0.4516(6) -0.0630(3) -0.3248(9) 0.076(3) Uani 1 1 d .
O6W O 0.2500 0.0876(6) -0.1403(14) 0.095(5) Uani 1 2 d S
O7W O 0.3591(19) 0.2500 -0.807(2) 0.084(9) Uani 0.60 2 d SP
O8W O 0.528(2) 0.2500 -0.9047(16) 0.078(10) Uani 0.50 2 d SP
O9W O 0.4341(19) 0.0120(6) -0.5689(15) 0.087(8) Uani 0.50 1 d P
O10W O 0.2500 0.1894(8) -0.685(3) 0.105(14) Uani 0.50 2 d SP
O11W O 0.7500 0.0810(14) -0.340(5) 0.12(2) Uani 0.40 2 d SP
O13W O 0.169(2) 0.2500 -0.543(3) 0.124(16) 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'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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'
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
O1 C1 N3 125.8(5) . 7_655
O1 C1 N3 125.8(5) . .
N3 C1 N3 108.5(10) 7_655 .
N9 C2 N3 112.0(7) . .
N9 C2 C3 111.7(7) . .
N3 C2 C3 111.5(7) . .
N9 C2 C2 102.8(4) . 7_655
N3 C2 C2 102.3(4) . 7_655
C3 C2 C2 115.9(5) . 7_655
O4 C4 N9 125.7(5) . 7_655
O4 C4 N9 125.7(5) . .
N9 C4 N9 108.5(11) 7_655 .
N9 C5 N8 114.1(7) . .
N3 C6 N10 114.1(7) . .
O2 C7 N10 125.1(9) . .
O2 C7 N1 125.6(9) . .
N10 C7 N1 109.3(7) . .
N10 C8 N8 112.1(7) . .
N10 C8 C12 112.4(7) . 1_556
N8 C8 C12 111.7(8) . 1_556
N10 C8 C9 102.5(6) . .
N8 C8 C9 101.7(6) . .
C12 C8 C9 115.7(7) 1_556 .
N4 C9 N1 113.1(7) . .
N4 C9 C10 111.7(7) . .
N1 C9 C10 111.1(7) . .
N4 C9 C8 102.8(6) . .
N1 C9 C8 102.9(6) . .
C10 C9 C8 114.7(7) . .
O5 C11 N4 125.8(8) . .
O5 C11 N8 125.2(8) . .
N4 C11 N8 109.0(7) . .
N6 C13 N1 114.0(7) . .
N5 C14 N4 115.0(7) . .
O3 C15 N6 125.9(8) . .
O3 C15 N7 125.6(8) . .
N6 C15 N7 108.5(7) . .
N5 C16 N6 112.1(7) . .
N5 C16 C20 112.5(7) . .
N6 C16 C20 112.3(7) . .
N5 C16 C17 102.8(6) . .
N6 C16 C17 101.8(6) . .
C20 C16 C17 114.6(8) . .
N2 C17 N7 112.0(7) . .
N2 C17 C19 112.1(7) . .
N7 C17 C19 112.4(7) . .
N2 C17 C16 101.9(6) . .
N7 C17 C16 102.8(6) . .
C19 C17 C16 114.9(8) . .
N2 C021 N2 113.4(10) 7_655 .
O6 C21 N2 124.8(8) . .
O6 C21 N5 126.2(8) . .
N2 C21 N5 109.1(7) . .
N7 C22 N7 115.8(10) 7_655 .
C7 N1 C13 121.0(7) . .
C7 N1 C9 112.2(7) . .
C13 N1 C9 126.5(7) . .
C21 N2 C021 120.8(8) . .
C21 N2 C17 112.9(7) . .
C021 N2 C17 124.9(8) . .
C1 N3 C6 121.2(7) . .
C1 N3 C2 113.4(7) . .
C6 N3 C2 125.2(7) . .
C11 N4 C9 113.4(7) . .
C11 N4 C14 123.3(7) . .
C9 N4 C14 123.3(7) . .
C21 N5 C16 112.8(7) . .
C21 N5 C14 121.5(7) . .
C16 N5 C14 125.7(7) . .
C15 N6 C13 121.8(7) . .
C15 N6 C16 113.4(7) . .
C13 N6 C16 124.3(7) . .
C15 N7 C22 121.7(8) . .
C15 N7 C17 112.9(7) . .
C22 N7 C17 125.3(8) . .
C11 N8 C5 122.2(7) . .
C11 N8 C8 112.4(7) . .
C5 N8 C8 124.6(7) . .
C4 N9 C5 121.7(8) . .
C4 N9 C2 112.8(8) . .
C5 N9 C2 124.7(7) . .
C7 N10 C6 120.6(7) . .
C7 N10 C8 113.1(7) . .
C6 N10 C8 126.3(7) . .
C1 O1 Na1 115.4(8) . .
C7 O2 Na1 127.3(6) . .
C15 O3 Na1 119.0(6) . .
C11 O5 Na2 136.8(6) . .
C21 O6 Na2 135.1(6) . .
W2 O7 Na2 139.3(11) . .
W4 O8 W2 136.7(6) . .
W1 O9 W2 136.8(7) . .
W4 O11 W4 135.1(8) 8_565 .
W1 O14 W1 118.4(5) 2_655 .
W4 O15 W5 134.7(7) . .
W3 O16 W4 133.3(7) . .
W5 O17 W1 161.8(6) . .
W3 O20 W3 160.9(9) 2_655 .
W3 O22 W5 118.3(4) . .
O13 O13 Si1 67.9(5) 2_655 .
O13 O13 O19 121.8(6) 2_655 2_655
Si1 O13 O19 53.8(6) . 2_655
O13 O13 W2 167.8(4) 2_655 .
Si1 O13 W2 124.3(8) . .
O19 O13 W2 70.4(6) 2_655 .
O13 O13 W1 74.7(3) 2_655 2_655
Si1 O13 W1 121.0(5) . 2_655
O19 O13 W1 134.5(3) 2_655 2_655
W2 O13 W1 96.7(4) . 2_655
O13 O13 W1 74.7(3) 2_655 .
Si1 O13 W1 121.0(5) . .
O19 O13 W1 134.5(3) 2_655 .
W2 O13 W1 96.7(4) . .
W1 O13 W1 89.2(5) 2_655 .
O18 O18 Si1 68.8(4) 7_755 .
O18 O18 W4 167.9(3) 7_755 2_655
Si1 O18 W4 123.3(6) . 2_655
O18 O18 W5 75.1(2) 7_755 2_655
Si1 O18 W5 121.1(5) . 2_655
W4 O18 W5 96.2(3) 2_655 2_655
O18 O18 W3 75.2(2) 7_755 2_655
Si1 O18 W3 122.4(5) . 2_655
W4 O18 W3 96.6(4) 2_655 2_655
W5 O18 W3 89.3(4) 2_655 2_655
Si1 O19 O13 58.9(6) . 2_655
Si1 O19 W2 123.5(8) . 2_655
O13 O19 W2 64.6(6) 2_655 2_655
Si1 O19 W4 122.2(5) . 2_655
O13 O19 W4 130.1(4) 2_655 2_655
W2 O19 W4 93.7(4) 2_655 2_655
Si1 O19 W4 122.2(5) . 7_755
O13 O19 W4 130.1(4) 2_655 7_755
W2 O19 W4 93.7(4) 2_655 7_755
W4 O19 W4 93.5(5) 2_655 7_755
O4W Na1 O2 100.5(2) . 7_655
O4W Na1 O2 100.5(2) . .
O2 Na1 O2 146.0(4) 7_655 .
O4W Na1 O6W 154.5(6) . .
O2 Na1 O6W 86.2(2) 7_655 .
O2 Na1 O6W 86.2(2) . .
O4W Na1 O1 113.9(4) . .
O2 Na1 O1 73.6(2) 7_655 .
O2 Na1 O1 73.6(2) . .
O6W Na1 O1 91.6(5) . .
O4W Na1 O3 72.3(3) . 7_655
O2 Na1 O3 73.2(2) 7_655 7_655
O2 Na1 O3 139.2(3) . 7_655
O6W Na1 O3 86.5(4) . 7_655
O1 Na1 O3 146.74(16) . 7_655
O4W Na1 O3 72.3(3) . .
O2 Na1 O3 139.2(3) 7_655 .
O2 Na1 O3 73.2(2) . .
O6W Na1 O3 86.5(4) . .
O1 Na1 O3 146.74(16) . .
O3 Na1 O3 66.3(3) 7_655 .
O6 Na2 O6 98.0(4) 8_565 .
O6 Na2 O5 76.6(3) 8_565 8_565
O6 Na2 O5 148.8(5) . 8_565
O6 Na2 O5 148.8(5) 8_565 .
O6 Na2 O5 76.6(3) . .
O5 Na2 O5 92.1(4) 8_565 .
O6 Na2 O3W 120.5(3) 8_565 .
O6 Na2 O3W 120.5(3) . .
O5 Na2 O3W 87.2(3) 8_565 .
O5 Na2 O3W 87.2(3) . .
O6 Na2 O7 71.4(4) 8_565 .
O6 Na2 O7 71.4(4) . .
O5 Na2 O7 132.3(3) 8_565 .
O5 Na2 O7 132.3(3) . .
O3W Na2 O7 79.9(6) . .
O6 Na2 O2W 70.2(3) 8_565 .
O6 Na2 O2W 70.2(3) . .
O5 Na2 O2W 79.3(4) 8_565 .
O5 Na2 O2W 79.3(4) . .
O3W Na2 O2W 160.4(6) . .
O7 Na2 O2W 119.7(6) . .
O19 Si1 O19 178.6(11) 2_655 .
O19 Si1 O18 69.2(5) 2_655 7_755
O19 Si1 O18 111.5(5) . 7_755
O19 Si1 O18 69.2(5) 2_655 2_655
O19 Si1 O18 111.5(5) . 2_655
O18 Si1 O18 107.2(7) 7_755 2_655
O19 Si1 O18 111.5(5) 2_655 .
O19 Si1 O18 69.2(5) . .
O18 Si1 O18 42.4(8) 7_755 .
O18 Si1 O18 123.9(7) 2_655 .
O19 Si1 O18 111.5(5) 2_655 8_565
O19 Si1 O18 69.2(5) . 8_565
O18 Si1 O18 123.9(7) 7_755 8_565
O18 Si1 O18 42.4(8) 2_655 8_565
O18 Si1 O18 107.2(7) . 8_565
O19 Si1 O13 111.3(7) 2_655 2_655
O19 Si1 O13 67.2(7) . 2_655
O18 Si1 O13 124.9(4) 7_755 2_655
O18 Si1 O13 124.9(4) 2_655 2_655
O18 Si1 O13 107.5(4) . 2_655
O18 Si1 O13 107.5(4) 8_565 2_655
O19 Si1 O13 67.2(7) 2_655 .
O19 Si1 O13 111.3(7) . .
O18 Si1 O13 107.5(4) 7_755 .
O18 Si1 O13 107.5(4) 2_655 .
O18 Si1 O13 124.9(4) . .
O18 Si1 O13 124.9(4) 8_565 .
O13 Si1 O13 44.1(10) 2_655 .
O12 W1 O9 102.8(4) . 7_755
O12 W1 O9 102.8(4) . .
O9 W1 O9 153.8(7) 7_755 .
O12 W1 O17 100.2(4) . .
O9 W1 O17 90.4(3) 7_755 .
O9 W1 O17 90.4(3) . .
O12 W1 O14 100.4(4) . .
O9 W1 O14 85.0(3) 7_755 .
O9 W1 O14 85.0(3) . .
O17 W1 O14 159.3(4) . .
O12 W1 O13 163.8(3) . 2_655
O9 W1 O13 61.7(5) 7_755 2_655
O9 W1 O13 92.2(5) . 2_655
O17 W1 O13 85.4(4) . 2_655
O14 W1 O13 74.7(4) . 2_655
O12 W1 O13 163.8(3) . .
O9 W1 O13 92.2(5) 7_755 .
O9 W1 O13 61.7(5) . .
O17 W1 O13 85.4(4) . .
O14 W1 O13 74.7(4) . .
O13 W1 O13 30.5(6) 2_655 .
O7 W2 O9 100.2(7) . 8_565
O7 W2 O9 100.2(7) . .
O9 W2 O9 89.6(5) 8_565 .
O7 W2 O8 101.4(6) . 8_565
O9 W2 O8 87.2(4) 8_565 8_565
O9 W2 O8 158.4(5) . 8_565
O7 W2 O8 101.4(6) . .
O9 W2 O8 158.4(5) 8_565 .
O9 W2 O8 87.2(4) . .
O8 W2 O8 87.9(4) 8_565 .
O7 W2 O13 155.3(8) . .
O9 W2 O13 63.3(5) 8_565 .
O9 W2 O13 63.3(5) . .
O8 W2 O13 96.3(4) 8_565 .
O8 W2 O13 96.3(4) . .
O7 W2 O19 159.7(8) . 2_655
O9 W2 O19 94.1(5) 8_565 2_655
O9 W2 O19 94.1(5) . 2_655
O8 W2 O19 64.9(4) 8_565 2_655
O8 W2 O19 64.9(4) . 2_655
O13 W2 O19 45.0(5) . 2_655
O23 W3 O16 100.9(4) . .
O23 W3 O16 100.9(4) . 7_755
O16 W3 O16 157.9(8) . 7_755
O23 W3 O22 101.1(4) . .
O16 W3 O22 86.0(3) . .
O16 W3 O22 86.0(3) 7_755 .
O23 W3 O20 98.8(6) . .
O16 W3 O20 90.2(4) . .
O16 W3 O20 90.2(4) 7_755 .
O22 W3 O20 160.1(5) . .
O23 W3 O18 164.5(3) . 8_565
O16 W3 O18 93.8(5) . 8_565
O16 W3 O18 64.2(5) 7_755 8_565
O22 W3 O18 75.0(3) . 8_565
O20 W3 O18 85.8(5) . 8_565
O23 W3 O18 164.5(3) . 2_655
O16 W3 O18 64.2(5) . 2_655
O16 W3 O18 93.8(5) 7_755 2_655
O22 W3 O18 75.0(3) . 2_655
O20 W3 O18 85.8(5) . 2_655
O18 W3 O18 29.6(5) 8_565 2_655
O10 W4 O15 101.4(6) . .
O10 W4 O8 101.1(4) . .
O15 W4 O8 88.1(4) . .
O10 W4 O11 98.9(6) . .
O15 W4 O11 159.7(7) . .
O8 W4 O11 89.1(5) . .
O10 W4 O16 99.4(5) . .
O15 W4 O16 90.0(4) . .
O8 W4 O16 159.3(6) . .
O11 W4 O16 85.6(6) . .
O10 W4 O18 156.9(5) . 2_655
O15 W4 O18 64.4(5) . 2_655
O8 W4 O18 96.6(4) . 2_655
O11 W4 O18 96.0(6) . 2_655
O16 W4 O18 64.2(5) . 2_655
O10 W4 O19 157.6(5) . 2_655
O15 W4 O19 95.3(6) . 2_655
O8 W4 O19 64.4(4) . 2_655
O11 W4 O19 65.4(5) . 2_655
O16 W4 O19 95.4(6) . 2_655
O18 W4 O19 45.4(4) 2_655 2_655
O21 W5 O17 99.1(5) . .
O21 W5 O15 101.0(4) . 7_755
O17 W5 O15 92.0(4) . 7_755
O21 W5 O15 101.0(4) . .
O17 W5 O15 92.0(4) . .
O15 W5 O15 156.7(6) 7_755 .
O21 W5 O22 100.1(4) . .
O17 W5 O22 160.8(4) . .
O15 W5 O22 84.3(3) 7_755 .
O15 W5 O22 84.3(3) . .
O21 W5 O18 164.0(3) . 2_655
O17 W5 O18 86.9(4) . 2_655
O15 W5 O18 93.5(4) 7_755 2_655
O15 W5 O18 63.8(5) . 2_655
O22 W5 O18 74.6(3) . 2_655
O21 W5 O18 164.0(3) . 8_565
O17 W5 O18 86.9(4) . 8_565
O15 W5 O18 63.8(5) 7_755 8_565
O15 W5 O18 93.5(4) . 8_565
O22 W5 O18 74.6(3) . 8_565
O18 W5 O18 29.7(5) 2_655 8_565
Na2 O2W Na2 145.5(7) 2 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.215(14) .
C1 N3 1.363(10) 7_655
C1 N3 1.363(10) .
C2 N9 1.468(11) .
C2 N3 1.470(11) .
C2 C3 1.512(12) .
C2 C2 1.584(17) 7_655
C4 O4 1.204(16) .
C4 N9 1.376(11) 7_655
C4 N9 1.376(11) .
C5 N9 1.437(11) .
C5 N8 1.438(11) .
C6 N3 1.433(10) .
C6 N10 1.444(11) .
C7 O2 1.224(10) .
C7 N10 1.367(12) .
C7 N1 1.371(11) .
C8 N10 1.459(10) .
C8 N8 1.466(10) .
C8 C12 1.521(12) 1_556
C8 C9 1.588(13) .
C9 N4 1.441(10) .
C9 N1 1.470(10) .
C9 C10 1.532(11) .
C11 O5 1.225(10) .
C11 N4 1.352(11) .
C11 N8 1.360(10) .
C12 C8 1.521(12) 1_554
C13 N6 1.432(11) .
C13 N1 1.436(11) .
C14 N5 1.447(11) .
C14 N4 1.451(11) .
C15 O3 1.214(10) .
C15 N6 1.368(11) .
C15 N7 1.370(11) .
C16 N5 1.442(10) .
C16 N6 1.466(10) .
C16 C20 1.524(12) .
C16 C17 1.592(12) .
C17 N2 1.453(10) .
C17 N7 1.463(10) .
C17 C19 1.512(12) .
C021 N2 1.446(9) 7_655
C021 N2 1.446(9) .
C21 O6 1.219(10) .
C21 N2 1.361(11) .
C21 N5 1.363(11) .
C22 N7 1.436(10) 7_655
C22 N7 1.436(10) .
O1 Na1 2.620(12) .
O2 Na1 2.431(7) .
O3 Na1 2.762(10) .
O5 Na2 2.396(9) .
O6 Na2 2.273(7) .
O7 W2 1.694(13) .
O7 Na2 2.855(18) .
O8 W4 1.883(8) .
O8 W2 1.907(7) .
O9 W1 1.870(10) .
O9 W2 1.893(8) .
O10 W4 1.680(8) .
O11 W4 1.916(6) 8_565
O11 W4 1.916(6) .
O12 W1 1.708(8) .
O14 W1 1.947(5) 2_655
O14 W1 1.947(5) .
O15 W4 1.873(9) .
O15 W5 1.900(10) .
O16 W3 1.889(10) .
O16 W4 1.923(10) .
O17 W5 1.881(11) .
O17 W1 1.890(11) .
O20 W3 1.912(3) 2_655
O20 W3 1.912(3) .
O21 W5 1.768(9) .
O22 W3 1.905(8) .
O22 W5 1.941(8) .
O23 W3 1.721(10) .
O13 O13 1.25(3) 2_655
O13 Si1 1.670(14) .
O13 O19 1.80(2) 2_655
O13 W2 2.297(14) .
O13 W1 2.384(10) 2_655
O13 W1 2.384(10) .
O18 O18 1.20(2) 7_755
O18 Si1 1.664(10) .
O18 W4 2.333(10) 2_655
O18 W5 2.344(10) 2_655
O18 W3 2.355(10) 2_655
O19 Si1 1.574(14) .
O19 O13 1.80(2) 2_655
O19 W2 2.397(14) 2_655
O19 W4 2.432(10) 2_655
O19 W4 2.432(10) 7_755
Na1 O4W 2.278(11) .
Na1 O2 2.431(7) 7_655
Na1 O6W 2.61(2) .
Na1 O3 2.762(10) 7_655
Na2 O6 2.273(7) 8_565
Na2 O5 2.396(9) 8_565
Na2 O3W 2.447(14) .
Na2 O2W 2.888(9) .
Si1 O19 1.574(14) 2_655
Si1 O18 1.664(10) 7_755
Si1 O18 1.664(10) 2_655
Si1 O18 1.664(10) 8_565
Si1 O13 1.670(14) 2_655
W1 O9 1.870(10) 7_755
W1 O13 2.384(10) 2_655
W2 O9 1.893(8) 8_565
W2 O8 1.907(7) 8_565
W2 O19 2.397(14) 2_655
W3 O16 1.889(10) 7_755
W3 O18 2.355(10) 8_565
W3 O18 2.355(10) 2_655
W4 O18 2.333(10) 2_655
W4 O19 2.432(10) 2_655
W5 O15 1.900(10) 7_755
W5 O18 2.344(10) 2_655
W5 O18 2.344(10) 8_565
O2W Na2 2.888(9) 2
