#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:34:44 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179902 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/98/7019807.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_7019807
loop_
_publ_author_name
'Gabb, David'
'Pradeep, Chullikkattil P.'
'Miras, Haralampos N.'
'Mitchell, Scott G.'
'Long, De-Liang'
'Cronin, Leroy'
_publ_section_title
;
 Organic-soluble lacunary {M(2)(P(2)W(15))(2)} polyoxometalate sandwiches
 showing a previously unseen αββα isomerism.
;
_journal_issue                   33
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10000
_journal_page_last               10005
_journal_paper_doi               10.1039/c2dt30616f
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C134 H309 Co2 N11 O112 P4 W30'
_chemical_formula_weight         9624.16
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.074(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   29.5229(5)
_cell_length_b                   29.3096(4)
_cell_length_c                   30.8213(5)
_cell_measurement_reflns_used    37345
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      68.0
_cell_measurement_theta_min      3.01
_cell_volume                     26258.6(7)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω & π scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0687
_diffrn_reflns_av_sigmaI/netI    0.0359
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            96962
_diffrn_reflns_theta_full        68.09
_diffrn_reflns_theta_max         68.09
_diffrn_reflns_theta_min         3.02
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    25.371
_exptl_absorpt_correction_T_max  0.0677
_exptl_absorpt_correction_T_min  0.0408
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    2.434
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             17680
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.23
_refine_diff_density_max         4.07
_refine_diff_density_min         -1.49
_refine_diff_density_rms         0.54
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     922
_refine_ls_number_reflns         23716
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0886
_refine_ls_R_factor_gt           0.0807
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1662P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2014
_refine_ls_wR_factor_ref         0.2114
_reflns_number_gt                18827
_reflns_number_total             23716
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c2dt30616f.txt
_cod_data_source_block           pc818
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7019807
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
W1 W 0.309059(17) 1.158047(18) 1.089031(17) 0.06257(14) Uani 1 1 d .
W2 W 0.362303(18) 1.007527(18) 1.016545(19) 0.06434(14) Uani 1 1 d .
W3 W 0.189389(19) 1.129225(18) 0.870928(18) 0.06528(14) Uani 1 1 d .
W4 W 0.305010(19) 1.028271(19) 1.099989(18) 0.06643(14) Uani 1 1 d .
W5 W 0.304349(18) 1.126494(18) 0.890695(18) 0.06420(14) Uani 1 1 d .
W6 W 0.182799(18) 1.153523(19) 1.067088(19) 0.06578(14) Uani 1 1 d .
W7 W 0.185082(19) 1.001576(18) 0.883827(19) 0.06682(15) Uani 1 1 d .
W8 W 0.300726(19) 0.999463(18) 0.903437(18) 0.06503(14) Uani 1 1 d .
W9 W 0.366166(16) 1.135805(17) 1.006353(18) 0.06159(14) Uani 1 1 d .
W10 W 0.126929(17) 1.154520(18) 0.96187(2) 0.06605(15) Uani 1 1 d .
W11 W 0.121763(18) 1.024812(19) 0.97358(2) 0.06900(15) Uani 1 1 d .
W12 W 0.17835(2) 1.02564(2) 1.07819(2) 0.07018(15) Uani 1 1 d .
W13 W 0.17805(2) 0.91078(2) 0.96391(2) 0.07611(17) Uani 1 1 d .
W14 W 0.24116(2) 0.91982(2) 1.06683(2) 0.07759(17) Uani 1 1 d .
W15 W 0.29438(2) 0.903426(19) 0.97974(2) 0.07340(16) Uani 1 1 d .
Co1 Co 0.30302(6) 1.24828(6) 1.00960(6) 0.0592(4) Uani 1 1 d .
P1 P 0.24251(9) 1.01083(9) 0.99269(9) 0.0591(5) Uani 1 1 d .
P2 P 0.24709(9) 1.15439(9) 0.97991(9) 0.0574(5) Uani 1 1 d .
O1 O 0.2375(3) 0.8862(4) 0.9517(3) 0.089(3) Uani 1 1 d .
O2 O 0.1409(3) 0.9578(3) 0.9755(4) 0.079(2) Uani 1 1 d .
O3 O 0.2407(3) 0.9572(3) 0.9983(3) 0.073(2) Uani 1 1 d .
O4 O 0.2416(3) 1.0363(3) 1.0993(3) 0.0717(19) Uani 1 1 d .
O5 O 0.2852(4) 0.9625(3) 1.0883(3) 0.076(2) Uani 1 1 d .
O6 O 0.3386(3) 0.9489(3) 1.0079(3) 0.074(2) Uani 1 1 d .
O7 O 0.2946(3) 0.9415(3) 0.9282(3) 0.0689(18) Uani 1 1 d .
O8 O 0.1865(3) 0.9454(3) 0.9112(3) 0.074(2) Uani 1 1 d .
O9 O 0.2431(3) 0.9925(3) 0.8646(3) 0.0687(18) Uani 1 1 d .
O10 O 0.3357(3) 0.9864(3) 0.8665(3) 0.077(2) Uani 1 1 d .
O11 O 0.3415(3) 1.0163(3) 0.9545(3) 0.0694(18) Uani 1 1 d .
O12 O 0.3598(3) 1.0092(3) 1.0775(3) 0.073(2) Uani 1 1 d .
O13 O 0.2953(3) 1.0648(3) 0.8893(3) 0.073(2) Uani 1 1 d .
O14 O 0.2430(3) 1.0197(3) 0.9440(3) 0.0657(17) Uani 1 1 d .
O15 O 0.2870(3) 1.0268(3) 1.0224(3) 0.0667(18) Uani 1 1 d .
O16 O 0.1991(3) 1.0296(3) 1.0065(3) 0.0686(18) Uani 1 1 d .
O17 O 0.1449(3) 1.0241(3) 0.9197(3) 0.0720(19) Uani 1 1 d .
O18 O 0.1500(3) 0.9897(3) 0.8349(3) 0.079(2) Uani 1 1 d .
O19 O 0.1947(3) 1.0677(3) 0.8715(3) 0.0691(19) Uani 1 1 d .
O20 O 0.1736(3) 1.0899(3) 1.0692(3) 0.0698(19) Uani 1 1 d .
O21 O 0.1224(3) 1.0869(3) 0.9749(3) 0.071(2) Uani 1 1 d .
O22 O 0.0644(3) 1.0136(4) 0.9564(4) 0.087(3) Uani 1 1 d .
O23 O 0.4194(3) 0.9966(3) 1.0200(3) 0.077(2) Uani 1 1 d .
O24 O 0.3262(3) 1.0206(3) 1.1548(3) 0.080(2) Uani 1 1 d .
O25 O 0.3667(3) 1.0743(3) 1.0169(3) 0.0670(18) Uani 1 1 d .
O26 O 0.3151(3) 1.0889(3) 1.0930(3) 0.0681(18) Uani 1 1 d .
O27 O 0.2468(3) 1.1339(3) 0.9336(3) 0.0629(16) Uani 1 1 d .
O28 O 0.3430(3) 1.1262(3) 0.9449(3) 0.0667(18) Uani 1 1 d .
O29 O 0.2909(3) 1.1378(3) 1.0118(3) 0.0641(17) Uani 1 1 d .
O30 O 0.3397(3) 1.1314(3) 0.8529(4) 0.078(2) Uani 1 1 d .
O31 O 0.4230(3) 1.1460(3) 1.0054(3) 0.075(2) Uani 1 1 d .
O32 O 0.3658(3) 1.1524(3) 1.0656(3) 0.0665(18) Uani 1 1 d .
O33 O 0.3304(3) 1.1691(3) 1.1433(3) 0.076(2) Uani 1 1 d .
O34 O 0.2458(3) 1.1465(3) 1.0885(3) 0.0676(18) Uani 1 1 d .
O35 O 0.3499(3) 1.2033(3) 0.9908(3) 0.0650(17) Uani 1 1 d .
O36 O 0.2986(3) 1.2146(3) 1.0676(3) 0.0646(17) Uani 1 1 d .
O37 O 0.1615(3) 1.1702(3) 1.1129(3) 0.079(2) Uani 1 1 d .
O38 O 0.1998(3) 1.2158(3) 1.0503(3) 0.0659(17) Uani 1 1 d .
O39 O 0.0688(3) 1.1599(3) 0.9431(4) 0.080(2) Uani 1 1 d .
O40 O 0.2481(3) 1.2076(3) 0.9761(3) 0.0659(17) Uani 1 1 d .
O41 O 0.2469(3) 1.1418(3) 0.8527(3) 0.0720(19) Uani 1 1 d .
O42 O 0.1897(3) 1.2021(3) 0.8802(3) 0.0719(19) Uani 1 1 d .
O43 O 0.1490(3) 1.1326(3) 0.9104(3) 0.0711(19) Uani 1 1 d .
O44 O 0.1475(3) 1.2115(3) 0.9552(3) 0.072(2) Uani 1 1 d .
O45 O 0.1555(4) 1.1371(3) 0.8209(3) 0.081(2) Uani 1 1 d .
O46 O 0.1945(4) 0.9635(3) 1.0739(3) 0.079(2) Uani 1 1 d .
O47 O 0.1568(3) 1.0205(3) 1.1261(3) 0.077(2) Uani 1 1 d .
O48 O 0.1235(3) 1.0174(3) 1.0361(3) 0.078(2) Uani 1 1 d .
O49 O 0.1938(4) 0.8899(4) 1.0220(4) 0.075(3) Uiso 0.80 1 d P
O50 O 0.2845(4) 0.8879(4) 1.0372(4) 0.074(2) Uiso 0.80 1 d P
O51 O 0.1405(4) 0.8700(4) 0.9415(4) 0.092(3) Uani 1 1 d .
O52 O 0.2032(3) 1.1395(3) 0.9970(3) 0.0662(17) Uani 1 1 d .
O53 O 0.1277(3) 1.1621(3) 1.0246(3) 0.073(2) Uani 1 1 d .
O54 O 0.3098(3) 1.1974(3) 0.9029(3) 0.0701(19) Uani 1 1 d .
O55 O 0.2407(5) 0.8837(4) 1.1100(4) 0.098(3) Uani 1 1 d .
O56 O 0.3291(4) 0.8585(3) 0.9696(4) 0.084(2) Uani 1 1 d .
N1 N 0.2439(7) 1.0441(7) 0.7369(5) 0.078(6) Uani 0.50 1 d PD
N2 N 0.4586(4) 0.9193(3) 0.9155(4) 0.078(3) Uani 1 1 d D
N3 N -0.0116(7) 0.8879(9) 0.9253(9) 0.093(8) Uani 0.50 1 d PD
N4 N 0.2537(4) 1.2533(4) 0.8559(4) 0.075(2) Uiso 1 1 d .
C1 C 0.2437(11) 1.0004(8) 0.7117(10) 0.071(7) Uiso 0.40 1 d PD
C2 C 0.240(2) 0.9571(12) 0.7374(15) 0.080(16) Uiso 0.20 1 d PD
C3 C 0.2438(15) 0.9188(15) 0.7054(15) 0.075(9) Uiso 0.30 1 d PD
C5 C 0.2013(8) 1.0477(11) 0.7578(9) 0.085(7) Uiso 0.50 1 d PD
C6 C 0.1578(9) 1.0540(15) 0.7246(11) 0.091(10) Uiso 0.40 1 d PD
C7 C 0.1153(10) 1.0523(14) 0.7460(12) 0.086(9) Uiso 0.40 1 d PD
C8 C 0.0719(14) 1.0594(19) 0.7127(16) 0.062(11) Uiso 0.20 1 d PD
C9 C 0.2474(14) 1.0839(10) 0.7064(11) 0.087(9) Uiso 0.40 1 d PD
C10 C 0.2524(19) 1.1293(14) 0.7302(18) 0.089(12) Uiso 0.30 1 d PD
C13 C 0.2870(8) 1.0437(12) 0.7723(9) 0.075(7) Uiso 0.40 1 d PD
C14 C 0.3322(9) 1.0435(16) 0.7559(12) 0.075(9) Uiso 0.30 1 d PD
C15 C 0.3736(9) 1.0430(12) 0.7911(11) 0.077(7) Uiso 0.40 1 d PD
C16 C 0.4179(11) 1.0404(14) 0.7741(14) 0.068(8) Uiso 0.30 1 d PD
C17 C 0.4741(5) 0.8836(5) 0.9505(4) 0.082(3) Uani 1 1 d D
C18 C 0.4457(5) 0.8833(6) 0.9879(5) 0.083(4) Uani 0.90 1 d PD
C19 C 0.4596(7) 0.8428(7) 1.0177(6) 0.084(5) Uani 0.70 1 d PD
C20 C 0.4357(8) 0.8425(10) 1.0570(7) 0.074(7) Uani 0.50 1 d PD
C21 C 0.4086(4) 0.9123(4) 0.8953(5) 0.079(3) Uani 1 1 d D
C22 C 0.3955(5) 0.8637(5) 0.8822(6) 0.089(4) Uani 0.90 1 d PD
C23 C 0.3460(5) 0.8613(7) 0.8574(7) 0.091(5) Uani 0.80 1 d PD
C24 C 0.3329(11) 0.8159(8) 0.8385(11) 0.086(7) Uiso 0.50 1 d PD
C25 C 0.4639(5) 0.9672(4) 0.9358(4) 0.079(3) Uani 1 1 d D
C26 C 0.4556(5) 1.0065(5) 0.9034(6) 0.089(4) Uani 1 1 d D
C27 C 0.4580(7) 1.0520(5) 0.9282(7) 0.078(5) Uani 0.70 1 d PD
C28 C 0.4501(9) 1.0924(6) 0.8980(8) 0.087(5) Uani 0.70 1 d PD
C29 C 0.4878(4) 0.9149(5) 0.8795(4) 0.058(3) Uani 0.70 1 d PD
C30 C 0.5392(4) 0.9203(7) 0.8940(5) 0.083(4) Uani 0.90 1 d PD
C31 C 0.5622(6) 0.9212(7) 0.8539(5) 0.076(4) Uani 0.70 1 d PD
C32 C 0.5525(10) 0.9656(8) 0.8293(9) 0.079(6) Uiso 0.50 1 d PD
C33 C -0.0586(9) 0.8976(12) 0.8992(9) 0.078(8) Uiso 0.40 1 d PD
C34 C -0.0682(12) 0.8776(13) 0.8536(10) 0.087(9) Uiso 0.40 1 d PD
C35 C -0.1089(13) 0.8958(15) 0.8220(12) 0.078(10) Uiso 0.30 1 d PD
C36 C -0.1195(18) 0.8768(18) 0.7761(14) 0.061(11) Uiso 0.20 1 d PD
C37 C -0.0074(11) 0.9159(13) 0.9664(9) 0.069(8) Uiso 0.30 1 d PD
C38 C 0.0348(9) 0.9049(10) 1.0001(9) 0.054(6) Uiso 0.30 1 d PD
C39 C 0.0410(10) 0.9356(10) 1.0395(9) 0.086(7) Uiso 0.50 1 d PD
C40 C 0.0769(12) 0.9259(15) 1.0795(12) 0.073(9) Uiso 0.30 1 d PD
C41 C 0.0255(17) 0.8841(17) 0.8983(19) 0.099(15) Uiso 0.30 1 d PD
C42 C 0.027(2) 0.9332(17) 0.885(2) 0.075(14) Uiso 0.20 1 d PD
C43 C 0.061(3) 0.941(3) 0.854(3) 0.10(2) Uiso 0.20 1 d PD
C49 C 0.2590(8) 1.2678(9) 0.8205(9) 0.021(5) Uiso 0.20 1 d P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
W W -5.4734 5.5774 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0181 0.0091 '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'
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
O33 W1 O36 101.2(4) . .
O33 W1 O34 103.7(4) . .
O36 W1 O34 93.2(4) . .
O33 W1 O32 100.6(4) . .
O36 W1 O32 92.6(4) . .
O34 W1 O32 153.3(4) . .
O33 W1 O26 96.7(4) . .
O36 W1 O26 162.0(4) . .
O34 W1 O26 84.2(4) . .
O32 W1 O26 82.3(4) . .
O33 W1 O29 170.9(4) . .
O36 W1 O29 82.5(3) . .
O34 W1 O29 84.2(3) . .
O32 W1 O29 70.8(3) . .
O26 W1 O29 79.5(3) . .
O23 W2 O6 100.3(4) . .
O23 W2 O12 98.8(4) . .
O6 W2 O12 95.0(4) . .
O23 W2 O11 103.1(4) . .
O6 W2 O11 86.2(4) . .
O12 W2 O11 157.4(4) . .
O23 W2 O25 97.1(4) . .
O6 W2 O25 161.3(4) . .
O12 W2 O25 89.0(4) . .
O11 W2 O25 83.2(4) . .
O23 W2 O15 171.5(4) . .
O6 W2 O15 84.0(4) . .
O12 W2 O15 73.4(3) . .
O11 W2 O15 84.4(3) . .
O25 W2 O15 79.7(3) . .
O45 W3 O19 100.4(4) . .
O45 W3 O43 104.1(4) . .
O19 W3 O43 96.5(4) . .
O45 W3 O41 96.8(5) . .
O19 W3 O41 96.6(4) . .
O43 W3 O41 152.8(4) . .
O45 W3 O42 88.5(4) . .
O19 W3 O42 171.2(4) . .
O43 W3 O42 81.3(4) . .
O41 W3 O42 82.2(4) . .
O45 W3 O27 165.1(4) . .
O19 W3 O27 90.1(3) . .
O43 W3 O27 84.9(3) . .
O41 W3 O27 71.3(3) . .
O42 W3 O27 81.2(3) . .
O24 W4 O26 101.9(4) . .
O24 W4 O4 102.6(5) . .
O26 W4 O4 93.5(4) . .
O24 W4 O12 97.5(4) . .
O26 W4 O12 94.3(4) . .
O4 W4 O12 156.4(4) . .
O24 W4 O5 95.5(4) . .
O26 W4 O5 162.6(4) . .
O4 W4 O5 82.0(4) . .
O12 W4 O5 83.9(4) . .
O24 W4 O15 168.0(4) . .
O26 W4 O15 84.8(3) . .
O4 W4 O15 86.8(4) . .
O12 W4 O15 71.8(3) . .
O5 W4 O15 78.2(3) . .
O30 W5 O13 100.0(4) . .
O30 W5 O28 105.3(4) . .
O13 W5 O28 94.6(4) . .
O30 W5 O41 98.3(4) . .
O13 W5 O41 96.1(4) . .
O28 W5 O41 152.0(4) . .
O30 W5 O54 90.1(4) . .
O13 W5 O54 169.6(4) . .
O28 W5 O54 80.2(4) . .
O41 W5 O54 84.9(4) . .
O30 W5 O27 166.7(4) . .
O13 W5 O27 89.3(3) . .
O28 W5 O27 83.3(3) . .
O41 W5 O27 71.0(3) . .
O54 W5 O27 81.2(3) . .
O37 W6 O34 103.1(4) . .
O37 W6 O20 100.3(4) . .
O34 W6 O20 91.1(4) . .
O37 W6 O53 97.7(4) . .
O34 W6 O53 157.9(4) . .
O20 W6 O53 92.5(4) . .
O37 W6 O38 95.6(4) . .
O34 W6 O38 85.0(4) . .
O20 W6 O38 164.1(4) . .
O53 W6 O38 85.6(4) . .
O37 W6 O52 170.2(4) . .
O34 W6 O52 84.6(3) . .
O20 W6 O52 85.4(3) . .
O53 W6 O52 73.9(3) . .
O38 W6 O52 78.8(3) . .
O18 W7 O8 100.5(4) . .
O18 W7 O17 104.1(4) . .
O8 W7 O17 90.6(4) . .
O18 W7 O9 97.8(4) . .
O8 W7 O9 93.9(4) . .
O17 W7 O9 156.6(4) . .
O18 W7 O19 96.5(4) . .
O8 W7 O19 162.9(4) . .
O17 W7 O19 84.1(4) . .
O9 W7 O19 84.9(4) . .
O18 W7 O14 170.4(4) . .
O8 W7 O14 83.5(4) . .
O17 W7 O14 84.5(3) . .
O9 W7 O14 73.2(3) . .
O19 W7 O14 79.9(3) . .
O10 W8 O11 104.1(4) . .
O10 W8 O7 100.4(4) . .
O11 W8 O7 89.4(4) . .
O10 W8 O9 97.7(4) . .
O11 W8 O9 157.7(4) . .
O7 W8 O9 91.1(4) . .
O10 W8 O13 96.2(4) . .
O11 W8 O13 86.9(4) . .
O7 W8 O13 163.5(4) . .
O9 W8 O13 86.3(4) . .
O10 W8 O14 170.4(4) . .
O11 W8 O14 84.7(3) . .
O7 W8 O14 83.2(3) . .
O9 W8 O14 73.3(3) . .
O13 W8 O14 80.4(3) . .
O31 W9 O25 101.4(4) . .
O31 W9 O32 98.2(4) . .
O25 W9 O32 94.8(4) . .
O31 W9 O28 101.0(4) . .
O25 W9 O28 91.2(4) . .
O32 W9 O28 158.3(3) . .
O31 W9 O35 91.0(4) . .
O25 W9 O35 167.2(4) . .
O32 W9 O35 86.3(3) . .
O28 W9 O35 83.4(3) . .
O31 W9 O29 168.0(4) . .
O25 W9 O29 89.5(3) . .
O32 W9 O29 75.5(3) . .
O28 W9 O29 83.8(3) . .
O35 W9 O29 78.5(3) . .
O39 W10 O44 102.3(4) . .
O39 W10 O43 102.4(4) . .
O44 W10 O43 92.7(4) . .
O39 W10 O53 99.3(4) . .
O44 W10 O53 93.5(4) . .
O43 W10 O53 155.6(4) . .
O39 W10 O21 93.4(4) . .
O44 W10 O21 164.3(4) . .
O43 W10 O21 83.2(4) . .
O53 W10 O21 84.5(4) . .
O39 W10 O52 170.5(4) . .
O44 W10 O52 85.0(3) . .
O43 W10 O52 83.3(3) . .
O53 W10 O52 73.8(3) . .
O21 W10 O52 79.5(3) . .
O22 W11 O21 101.8(4) . .
O22 W11 O17 102.4(5) . .
O21 W11 O17 91.6(4) . .
O22 W11 O48 97.9(5) . .
O21 W11 O48 95.2(4) . .
O17 W11 O48 156.7(4) . .
O22 W11 O2 94.5(4) . .
O21 W11 O2 163.6(4) . .
O17 W11 O2 82.8(4) . .
O48 W11 O2 84.5(4) . .
O22 W11 O16 169.5(5) . .
O21 W11 O16 85.7(3) . .
O17 W11 O16 84.7(3) . .
O48 W11 O16 73.7(3) . .
O2 W11 O16 78.5(3) . .
O47 W12 O46 96.5(4) . .
O47 W12 O4 102.2(5) . .
O46 W12 O4 86.4(4) . .
O47 W12 O20 100.6(4) . .
O46 W12 O20 162.5(4) . .
O4 W12 O20 86.0(4) . .
O47 W12 O48 100.1(5) . .
O46 W12 O48 91.4(4) . .
O4 W12 O48 157.7(4) . .
O20 W12 O48 89.7(4) . .
O47 W12 O16 172.8(4) . .
O46 W12 O16 82.8(4) . .
O4 W12 O16 85.0(4) . .
O20 W12 O16 80.9(3) . .
O48 W12 O16 72.7(4) . .
O51 W13 O2 103.8(5) . .
O51 W13 O49 101.2(6) . .
O2 W13 O49 96.7(5) . .
O51 W13 O8 101.3(5) . .
O2 W13 O8 86.5(4) . .
O49 W13 O8 155.8(5) . .
O51 W13 O1 101.8(5) . .
O2 W13 O1 152.1(5) . .
O49 W13 O1 89.0(5) . .
O8 W13 O1 77.8(5) . .
O51 W13 O3 169.6(5) . .
O2 W13 O3 85.9(4) . .
O49 W13 O3 73.7(4) . .
O8 W13 O3 82.7(4) . .
O1 W13 O3 69.5(3) . .
O55 W14 O5 104.1(5) . .
O55 W14 O46 102.9(5) . .
O5 W14 O46 89.0(4) . .
O55 W14 O50 99.4(6) . .
O5 W14 O50 90.8(5) . .
O46 W14 O50 157.0(5) . .
O55 W14 O49 99.7(6) . .
O5 W14 O49 156.2(4) . .
O46 W14 O49 86.7(5) . .
O50 W14 O49 84.3(5) . .
O55 W14 O3 168.9(5) . .
O5 W14 O3 84.3(4) . .
O46 W14 O3 84.3(4) . .
O50 W14 O3 72.8(4) . .
O49 W14 O3 72.0(4) . .
O56 W15 O1 103.3(4) . .
O56 W15 O50 100.3(5) . .
O1 W15 O50 95.5(5) . .
O56 W15 O7 101.7(5) . .
O1 W15 O7 84.6(5) . .
O50 W15 O7 157.3(4) . .
O56 W15 O6 103.1(4) . .
O1 W15 O6 152.5(4) . .
O50 W15 O6 87.1(5) . .
O7 W15 O6 82.7(4) . .
O56 W15 O3 171.8(4) . .
O1 W15 O3 72.5(3) . .
O50 W15 O3 73.6(4) . .
O7 W15 O3 85.0(3) . .
O6 W15 O3 82.2(3) . .
O44 Co1 O35 93.7(3) 7_577 .
O44 Co1 O36 87.9(4) 7_577 .
O35 Co1 O36 94.8(3) . .
O44 Co1 O40 90.4(3) 7_577 7_577
O35 Co1 O40 175.3(4) . 7_577
O36 Co1 O40 87.5(3) . 7_577
O44 Co1 O38 95.3(4) 7_577 7_577
O35 Co1 O38 89.9(3) . 7_577
O36 Co1 O38 174.1(3) . 7_577
O40 Co1 O38 87.5(3) 7_577 7_577
O44 Co1 O40 175.8(3) 7_577 .
O35 Co1 O40 89.9(3) . .
O36 Co1 O40 89.6(3) . .
O40 Co1 O40 86.1(3) 7_577 .
O38 Co1 O40 86.9(3) 7_577 .
O16 P1 O14 111.6(5) . .
O16 P1 O15 113.3(5) . .
O14 P1 O15 112.4(5) . .
O16 P1 O3 106.4(5) . .
O14 P1 O3 106.3(5) . .
O15 P1 O3 106.2(5) . .
O52 P2 O27 109.6(5) . .
O52 P2 O29 110.5(5) . .
O27 P2 O29 109.3(4) . .
O52 P2 O40 109.6(5) . .
O27 P2 O40 108.3(5) . .
O29 P2 O40 109.5(5) . .
W15 O1 W13 125.5(4) . .
W13 O2 W11 152.8(6) . .
P1 O3 W15 126.6(5) . .
P1 O3 W14 123.9(5) . .
W15 O3 W14 90.5(3) . .
P1 O3 W13 123.7(5) . .
W15 O3 W13 90.8(3) . .
W14 O3 W13 90.9(3) . .
W4 O4 W12 154.5(5) . .
W14 O5 W4 150.7(6) . .
W2 O6 W15 153.9(5) . .
W8 O7 W15 149.8(5) . .
W7 O8 W13 147.2(5) . .
W8 O9 W7 122.3(5) . .
W8 O11 W2 148.0(5) . .
W2 O12 W4 122.6(4) . .
W5 O13 W8 162.5(6) . .
P1 O14 W7 127.4(5) . .
P1 O14 W8 127.6(5) . .
W7 O14 W8 91.1(3) . .
P1 O15 W2 127.4(5) . .
P1 O15 W4 128.9(5) . .
W2 O15 W4 91.9(3) . .
P1 O16 W11 131.5(5) . .
P1 O16 W12 127.2(5) . .
W11 O16 W12 90.5(3) . .
W7 O17 W11 151.4(5) . .
W3 O19 W7 161.8(6) . .
W6 O20 W12 167.0(6) . .
W11 O21 W10 166.3(6) . .
W9 O25 W2 169.3(5) . .
W4 O26 W1 164.5(5) . .
P2 O27 W5 132.2(5) . .
P2 O27 W3 132.0(4) . .
W5 O27 W3 91.2(3) . .
W5 O28 W9 161.3(5) . .
P2 O29 W9 132.8(5) . .
P2 O29 W1 124.1(4) . .
W9 O29 W1 91.6(3) . .
W9 O32 W1 122.1(4) . .
W6 O34 W1 154.2(5) . .
Co1 O35 W9 133.2(4) . .
W1 O36 Co1 136.7(4) . .
W6 O38 Co1 135.4(4) . 7_577
P2 O40 Co1 125.2(5) . 7_577
P2 O40 Co1 123.0(5) . .
Co1 O40 Co1 93.9(3) 7_577 .
W3 O41 W5 120.3(5) . .
W3 O43 W10 155.4(5) . .
W10 O44 Co1 134.5(5) . 7_577
W12 O46 W14 147.5(6) . .
W12 O48 W11 122.4(5) . .
W13 O49 W14 123.1(6) . .
W15 O50 W14 123.1(6) . .
P2 O52 W10 125.4(5) . .
P2 O52 W6 128.4(5) . .
W10 O52 W6 90.7(3) . .
W6 O53 W10 121.6(5) . .
C1 N1 C9 109(2) . .
C1 N1 C5 111(2) . .
C9 N1 C5 111(2) . .
C1 N1 C13 107(2) . .
C9 N1 C13 108(2) . .
C5 N1 C13 110.4(18) . .
C21 N2 C17 110.6(11) . .
C21 N2 C29 108.9(10) . .
C17 N2 C29 108.8(9) . .
C21 N2 C25 108.3(9) . .
C17 N2 C25 110.2(10) . .
C29 N2 C25 110.1(11) . .
C41 N3 C37 124(3) . .
C41 N3 C33 114(3) . .
C37 N3 C33 106(2) . .
N1 C1 C2 116(3) . .
C1 C2 C3 105(3) . .
C6 C5 N1 113(2) . .
C5 C6 C7 112(3) . .
C8 C7 C6 112(3) . .
C10 C9 N1 113(3) . .
C14 C13 N1 116(2) . .
C15 C14 C13 115(2) . .
C14 C15 C16 114(3) . .
N2 C17 C18 113.7(10) . .
C19 C18 C17 109.5(12) . .
C20 C19 C18 112.2(15) . .
N2 C21 C22 115.0(10) . .
C21 C22 C23 110.7(13) . .
C24 C23 C22 113.6(18) . .
C26 C25 N2 115.7(11) . .
C25 C26 C27 110.1(13) . .
C28 C27 C26 112.8(16) . .
C30 C29 N2 116.1(11) . .
C31 C30 C29 109.3(12) . .
C32 C31 C30 110.8(17) . .
C34 C33 N3 116(2) . .
C33 C34 C35 118(3) . .
C36 C35 C34 119(4) . .
N3 C37 C38 114(2) . .
C39 C38 C37 113(2) . .
C38 C39 C40 121(3) . .
N3 C41 C42 98(3) . .
C41 C42 C43 112(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
W1 O33 1.711(10) .
W1 O36 1.790(8) .
W1 O34 1.896(8) .
W1 O32 1.942(8) .
W1 O26 2.036(8) .
W1 O29 2.420(8) .
W2 O23 1.702(9) .
W2 O6 1.858(9) .
W2 O12 1.893(10) .
W2 O11 1.922(9) .
W2 O25 1.962(8) .
W2 O15 2.332(8) .
W3 O45 1.700(10) .
W3 O19 1.809(8) .
W3 O43 1.849(9) .
W3 O41 1.915(9) .
W3 O42 2.156(9) .
W3 O27 2.342(8) .
W4 O24 1.710(10) .
W4 O26 1.822(8) .
W4 O4 1.883(9) .
W4 O12 1.950(9) .
W4 O5 2.028(9) .
W4 O15 2.358(8) .
W5 O30 1.700(10) .
W5 O13 1.829(9) .
W5 O28 1.851(8) .
W5 O41 1.939(9) .
W5 O54 2.114(9) .
W5 O27 2.338(8) .
W6 O37 1.715(9) .
W6 O34 1.872(8) .
W6 O20 1.888(8) .
W6 O53 1.918(8) .
W6 O38 1.987(8) .
W6 O52 2.378(9) .
W7 O18 1.711(10) .
W7 O8 1.846(9) .
W7 O17 1.876(9) .
W7 O9 1.927(9) .
W7 O19 2.006(8) .
W7 O14 2.351(8) .
W8 O10 1.708(10) .
W8 O11 1.872(9) .
W8 O7 1.883(8) .
W8 O9 1.912(8) .
W8 O13 1.963(9) .
W8 O14 2.358(9) .
W9 O31 1.710(9) .
W9 O25 1.830(8) .
W9 O32 1.894(8) .
W9 O28 1.919(8) .
W9 O35 2.073(8) .
W9 O29 2.259(8) .
W10 O39 1.719(9) .
W10 O44 1.801(9) .
W10 O43 1.928(9) .
W10 O53 1.944(9) .
W10 O21 2.032(9) .
W10 O52 2.363(8) .
W11 O22 1.715(10) .
W11 O21 1.819(9) .
W11 O17 1.904(10) .
W11 O48 1.931(11) .
W11 O2 2.042(9) .
W11 O16 2.336(9) .
W12 O47 1.712(9) .
W12 O46 1.892(9) .
W12 O4 1.893(8) .
W12 O20 1.904(8) .
W12 O48 1.905(10) .
W12 O16 2.396(9) .
W13 O51 1.694(11) .
W13 O2 1.834(10) .
W13 O49 1.872(12) .
W13 O8 1.969(9) .
W13 O1 1.993(8) .
W13 O3 2.389(9) .
W14 O55 1.702(12) .
W14 O5 1.843(10) .
W14 O46 1.922(10) .
W14 O50 1.939(11) .
W14 O49 1.990(12) .
W14 O3 2.378(9) .
W15 O56 1.732(9) .
W15 O1 1.820(9) .
W15 O50 1.898(12) .
W15 O7 1.942(9) .
W15 O6 1.958(9) .
W15 O3 2.374(9) .
Co1 O44 2.036(9) 7_577
Co1 O35 2.064(8) .
Co1 O36 2.067(9) .
Co1 O40 2.092(8) 7_577
Co1 O38 2.112(9) 7_577
Co1 O40 2.129(9) .
P1 O16 1.522(8) .
P1 O14 1.527(9) .
P1 O15 1.536(9) .
P1 O3 1.584(9) .
P2 O52 1.545(8) .
P2 O27 1.547(8) .
P2 O29 1.559(8) .
P2 O40 1.563(9) .
O38 Co1 2.112(9) 7_577
O40 Co1 2.092(8) 7_577
O44 Co1 2.036(9) 7_577
N1 C1 1.497(18) .
N1 C9 1.514(19) .
N1 C5 1.515(18) .
N1 C13 1.525(18) .
N2 C21 1.513(13) .
N2 C17 1.514(14) .
N2 C29 1.526(14) .
N2 C25 1.532(13) .
N3 C41 1.49(2) .
N3 C37 1.496(19) .
N3 C33 1.504(18) .
N4 C49 1.21(3) .
C1 C2 1.51(2) .
C2 C3 1.51(2) .
C5 C6 1.505(19) .
C6 C7 1.515(19) .
C7 C8 1.51(2) .
C9 C10 1.51(2) .
C13 C14 1.506(19) .
C14 C15 1.485(19) .
C15 C16 1.495(19) .
C17 C18 1.539(15) .
C18 C19 1.514(16) .
C19 C20 1.502(17) .
C21 C22 1.514(15) .
C22 C23 1.527(15) .
C23 C24 1.477(18) .
C25 C26 1.516(16) .
C26 C27 1.534(15) .
C27 C28 1.499(17) .
C29 C30 1.513(14) .
C30 C31 1.510(16) .
C31 C32 1.507(18) .
C33 C34 1.504(19) .
C34 C35 1.506(19) .
C35 C36 1.50(2) .
C37 C38 1.512(19) .
C38 C39 1.497(19) .
C39 C40 1.504(19) .
C41 C42 1.50(2) .
C42 C43 1.51(2) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.076 0.074 -0.012 11312 3473 ' '
2 0.063 0.010 0.135 7 0 ' '
3 0.063 0.990 0.635 7 1 ' '
4 0.437 0.510 0.365 7 0 ' '
5 0.437 0.490 0.865 6 1 ' '
6 0.563 0.510 0.135 7 0 ' '
7 0.563 0.490 0.635 7 1 ' '
8 0.937 0.010 0.365 7 0 ' '
9 0.937 0.990 0.865 6 1 ' '
