#------------------------------------------------------------------------------
#$Date: 2016-09-10 02:20:14 +0300 (Sat, 10 Sep 2016) $
#$Revision: 186363 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/57/7225720.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_7225720
loop_
_publ_author_name
'Zhao, Chunyan'
'Li, Shaobin'
'Ma, Huiyuan'
'Zhang, Chunjing'
'Pang, Haijun'
'Yu, Yan'
'Zhang, Zhuanfang'
_publ_section_title
;
 The factors affecting the assembly of Keggin--metal--bimb systems:
 charge/polarity of Keggin polyanions and coordination modes of metal
 cations
;
_journal_issue                   33
_journal_name_full               CrystEngComm
_journal_page_first              6233
_journal_paper_doi               10.1039/C6CE00880A
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C96 H108 Co5 N32 O100 P2 W24'
_chemical_formula_weight         8078.68
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-04-15 deposited with the CCDC.
2016-06-28 downloaded from the CCDC.
;
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 90.000(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   27.249(5)
_cell_length_b                   27.420(5)
_cell_length_c                   25.189(5)
_cell_measurement_reflns_used    535
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.48
_cell_measurement_theta_min      2.25
_cell_volume                     18820(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0616
_diffrn_reflns_av_sigmaI/netI    0.0536
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            114970
_diffrn_reflns_theta_full        28.22
_diffrn_reflns_theta_max         28.22
_diffrn_reflns_theta_min         1.05
_exptl_absorpt_coefficient_mu    15.130
_exptl_absorpt_correction_T_max  0.004
_exptl_absorpt_correction_T_min  0.002
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.762
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             14036
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.37
_refine_diff_density_max         3.366
_refine_diff_density_min         -3.547
_refine_diff_density_rms         0.336
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.809
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1099
_refine_ls_number_reflns         23082
_refine_ls_number_restraints     151
_refine_ls_restrained_S_all      0.808
_refine_ls_R_factor_all          0.0731
_refine_ls_R_factor_gt           0.0493
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0687P)²+1087.5214P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1211
_refine_ls_wR_factor_ref         0.1328
_reflns_number_gt                17191
_reflns_number_total             23245
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ce00880a2.cif
_cod_data_source_block           compound_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7225720--7225725.cif.
;
_cod_original_sg_symbol_H-M      Pbcn
_cod_database_code               7225720
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y, 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 0.191578(15) 0.819956(15) 0.623289(17) 0.01407(9) Uani 1 1 d .
W2 W 0.036846(15) 0.886586(16) 0.465668(18) 0.01607(9) Uani 1 1 d .
W3 W 0.207415(17) 0.762212(17) 0.391501(19) 0.01892(10) Uani 1 1 d .
W4 W 0.146024(18) 0.930207(17) 0.41937(2) 0.02127(10) Uani 1 1 d .
W5 W 0.256119(18) 0.755895(19) 0.51486(2) 0.02678(12) Uani 1 1 d .
W6 W 0.089188(19) 0.715183(19) 0.43969(2) 0.02522(11) Uani 1 1 d .
W7 W 0.137558(18) 0.709269(17) 0.56367(2) 0.02344(11) Uani 1 1 d .
W8 W 0.032336(17) 0.772421(18) 0.542647(19) 0.02031(10) Uani 1 1 d .
W9 W 0.260237(18) 0.863092(18) 0.44661(2) 0.02407(11) Uani 1 1 d .
W10 W 0.086138(18) 0.882818(18) 0.60168(2) 0.02263(11) Uani 1 1 d .
W11 W 0.196330(18) 0.926449(17) 0.55583(2) 0.02182(10) Uani 1 1 d .
W12 W 0.09440(2) 0.82986(2) 0.36378(2) 0.02982(12) Uani 1 1 d .
Co3 Co -0.09850(5) 0.91062(5) 0.47069(6) 0.0170(3) Uani 1 1 d .
Co2 Co 0.25113(5) 0.71621(5) 0.25760(5) 0.0093(3) Uani 1 1 d .
P1 P 0.14452(8) 0.82089(8) 0.49435(9) 0.0031(4) Uani 1 1 d U
O1 O 0.1527(2) 0.8485(2) 0.5465(3) 0.0088(13) Uani 1 1 d U
O2 O 0.1568(3) 0.9858(3) 0.3925(3) 0.0230(18) Uani 1 1 d U
O3 O -0.0196(3) 0.9139(3) 0.4640(3) 0.0223(18) Uani 1 1 d .
O4 O -0.0249(3) 0.7606(3) 0.5657(3) 0.0187(16) Uani 1 1 d .
O5 O 0.2259(3) 0.7326(3) 0.3353(3) 0.0235(18) Uani 1 1 d .
O6 O 0.2245(3) 0.9790(3) 0.5722(4) 0.0244(18) Uani 1 1 d .
O7 O 0.1946(2) 0.8065(2) 0.4709(3) 0.0086(13) Uani 1 1 d .
O8 O 0.1242(3) 0.8934(3) 0.3608(3) 0.0174(16) Uani 1 1 d .
O9 O 0.1561(3) 0.7226(2) 0.4154(3) 0.0156(15) Uani 1 1 d .
O10 O 0.2424(3) 0.8961(3) 0.5104(3) 0.0180(16) Uani 1 1 d .
O11 O 0.0758(3) 0.8222(4) 0.3011(3) 0.031(2) Uani 1 1 d .
O12 O 0.0478(3) 0.9092(3) 0.6450(3) 0.0246(18) Uani 1 1 d .
O13 O 0.0592(3) 0.9020(3) 0.5351(3) 0.0158(15) Uani 1 1 d .
O14 O 0.0677(3) 0.6686(3) 0.4015(4) 0.030(2) Uani 1 1 d .
O15 O 0.1354(3) 0.9324(3) 0.5939(3) 0.0146(15) Uani 1 1 d .
O16 O 0.1170(2) 0.8537(2) 0.4548(3) 0.0093(13) Uani 1 1 d .
O17 O 0.0558(3) 0.8215(3) 0.5892(3) 0.0156(15) Uani 1 1 d .
O18 O 0.0696(3) 0.7245(3) 0.5793(3) 0.0154(15) Uani 1 1 d .
O19 O 0.1151(3) 0.6801(3) 0.4997(3) 0.0166(16) Uani 1 1 d .
O20 O 0.2523(3) 0.8165(3) 0.3909(3) 0.0197(17) Uani 1 1 d .
O21 O 0.1617(3) 0.9434(3) 0.4929(3) 0.0164(16) Uani 1 1 d .
O22 O 0.1558(3) 0.7619(3) 0.6095(3) 0.0115(14) Uani 1 1 d U
O23 O 0.2388(3) 0.7951(3) 0.5748(3) 0.0168(16) Uani 1 1 d .
O24 O 0.2499(3) 0.7338(3) 0.4435(3) 0.0184(16) Uani 1 1 d U
O25 O 0.0219(3) 0.8244(3) 0.4928(3) 0.0144(15) Uani 1 1 d .
O26 O 0.2172(3) 0.8839(3) 0.6124(3) 0.0174(16) Uani 1 1 d .
O27 O 0.0387(3) 0.8596(3) 0.3958(3) 0.0185(16) Uani 1 1 d .
O28 O 0.1587(3) 0.8036(3) 0.3636(3) 0.0187(16) Uani 1 1 d .
O29 O 0.2895(3) 0.8124(3) 0.4870(3) 0.0154(15) Uani 1 1 d .
O30 O 0.2011(3) 0.7172(3) 0.5332(3) 0.0160(16) Uani 1 1 d .
O31 O 0.0327(3) 0.7291(3) 0.4815(3) 0.0140(15) Uani 1 1 d .
O32 O 0.0779(3) 0.9381(3) 0.4391(3) 0.0157(15) Uani 1 1 d .
O34 O 0.0764(3) 0.7701(3) 0.3969(3) 0.0155(15) Uani 1 1 d .
O35 O 0.1141(2) 0.7749(2) 0.5053(3) 0.0090(13) Uani 1 1 d .
O36 O 0.2189(3) 0.8061(3) 0.6823(3) 0.0160(15) Uani 1 1 d .
O37 O 0.1326(3) 0.8497(3) 0.6472(3) 0.0158(15) Uani 1 1 d .
O38 O 0.1455(3) 0.6590(3) 0.6025(4) 0.0261(19) Uani 1 1 d .
O39 O 0.3101(3) 0.8942(3) 0.4250(4) 0.028(2) Uani 1 1 d .
O40 O 0.3043(3) 0.7235(3) 0.5376(4) 0.029(2) Uani 1 1 d .
O33 O 0.2076(3) 0.8998(3) 0.4158(3) 0.0171(16) Uani 1 1 d .
OW2 O -0.0887(3) 0.9886(3) 0.4738(3) 0.0252(19) Uani 1 1 d .
OW1 O -0.1040(3) 0.8325(3) 0.4672(4) 0.032(2) Uani 1 1 d .
Co1 Co -0.5000 1.0472(3) 0.7500 0.126(2) Uani 1 2 d S
N1 N -0.4501(10) 0.9961(10) 0.7184(16) 0.170(16) Uani 1 1 d U
N2 N -0.2481(4) 0.9245(4) 0.5153(5) 0.032(3) Uani 1 1 d .
N3 N 0.3228(3) 0.7330(3) 0.2846(4) 0.019(2) Uani 1 1 d .
N4 N -0.3878(7) 0.9609(8) 0.6765(9) 0.087(6) Uani 1 1 d .
N5 N 0.4033(4) 0.7375(4) 0.2861(4) 0.028(2) Uani 1 1 d U
N6 N -0.0880(5) 0.9428(4) 0.3062(4) 0.033(3) Uani 1 1 d .
N7 N -0.1758(4) 0.9154(4) 0.4783(5) 0.028(2) Uani 1 1 d .
N8 N 0.2257(4) 1.0649(4) 0.2819(4) 0.027(2) Uani 1 1 d U
N9 N 0.2447(4) 0.7889(4) 0.2286(4) 0.024(2) Uani 1 1 d .
N10 N 0.2398(4) 0.8682(4) 0.2217(4) 0.029(2) Uani 1 1 d .
N11 N 0.1803(4) 0.7028(5) 0.2280(5) 0.034(3) Uani 1 1 d .
N12 N -0.0715(5) 0.9261(4) 0.6365(4) 0.031(3) Uani 1 1 d .
N13 N 0.0993(5) 0.6995(5) 0.2225(5) 0.042(3) Uani 1 1 d U
N14 N -0.0985(4) 0.9142(4) 0.3869(4) 0.027(2) Uani 1 1 d .
N15 N 0.2371(4) 1.1443(4) 0.2828(4) 0.023(2) Uani 1 1 d .
N16 N -0.0836(4) 0.9053(4) 0.5522(4) 0.024(2) Uani 1 1 d .
C1 C -0.4195(10) 0.9963(11) 0.6809(11) 0.092(7) Uani 1 1 d U
H1A H -0.4195 1.0216 0.6564 0.111 Uiso 1 1 calc R
C2 C -0.394(2) 0.931(2) 0.716(2) 0.210(19) Uani 1 1 d U
H2A H -0.3794 0.9011 0.7241 0.252 Uiso 1 1 calc R
C3 C -0.4336(18) 0.9592(18) 0.747(2) 0.177(16) Uani 1 1 d U
H3A H -0.4445 0.9514 0.7805 0.213 Uiso 1 1 calc R
C4 C 0.1693(11) 0.7017(10) 0.1779(12) 0.095(8) Uani 1 1 d U
H4A H 0.1918 0.7023 0.1501 0.114 Uiso 1 1 calc R
C5 C 0.1174(12) 0.6992(12) 0.1719(13) 0.115(10) Uani 1 1 d U
H5A H 0.0996 0.6977 0.1404 0.138 Uiso 1 1 calc R
C6 C 0.0340(8) 0.7105(8) 0.2847(10) 0.073(6) Uani 1 1 d U
H6 H 0.0567 0.7226 0.3090 0.087 Uiso 1 1 calc R
C7 C 0.0149(7) 0.7032(9) 0.1996(9) 0.072(6) Uani 1 1 d U
H7 H 0.0232 0.7007 0.1639 0.086 Uiso 1 1 calc R
C8 C 0.2648(8) 0.8040(8) 0.1819(9) 0.064(5) Uani 1 1 d U
H8A H 0.2786 0.7831 0.1570 0.077 Uiso 1 1 calc R
C9 C -0.3529(6) 0.9515(8) 0.6319(9) 0.060(5) Uani 1 1 d .
C10 C -0.3430(7) 0.9056(8) 0.6175(9) 0.068(6) Uani 1 1 d .
H10A H -0.3597 0.8799 0.6335 0.081 Uiso 1 1 calc R
C11 C -0.3071(6) 0.8959(7) 0.5775(9) 0.058(5) Uani 1 1 d .
H11A H -0.2990 0.8642 0.5681 0.069 Uiso 1 1 calc R
C12 C 0.2623(6) 0.8532(7) 0.1760(7) 0.051(4) Uani 1 1 d U
H12A H 0.2732 0.8721 0.1477 0.061 Uiso 1 1 calc R
C13 C -0.2548(6) 0.8970(6) 0.4690(7) 0.045(4) Uani 1 1 d U
H13A H -0.2841 0.8853 0.4551 0.054 Uiso 1 1 calc R
C14 C 0.3876(5) 0.7597(8) 0.3303(7) 0.059(6) Uani 1 1 d .
H14A H 0.4068 0.7740 0.3566 0.071 Uiso 1 1 calc R
C15 C -0.1043(7) 0.8767(6) 0.3509(6) 0.053(5) Uani 1 1 d .
H15A H -0.1120 0.8446 0.3593 0.064 Uiso 1 1 calc R
C16 C -0.3286(8) 0.9910(7) 0.6088(9) 0.068(6) Uani 1 1 d .
H16A H -0.3346 1.0227 0.6202 0.081 Uiso 1 1 calc R
C17 C 0.4619(5) 0.7322(7) 0.2137(6) 0.044(4) Uani 1 1 d U
H17 H 0.4364 0.7318 0.1892 0.053 Uiso 1 1 calc R
C18 C 0.2261(6) 0.9540(5) 0.1977(6) 0.038(3) Uani 1 1 d .
H18A H 0.2231 0.9455 0.1621 0.045 Uiso 1 1 calc R
C19 C -0.2960(6) 0.9819(5) 0.5689(7) 0.045(4) Uani 1 1 d .
H19A H -0.2809 1.0078 0.5516 0.054 Uiso 1 1 calc R
C20 C -0.0754(7) 0.8766(5) 0.6344(6) 0.049(5) Uani 1 1 d .
H20A H -0.0734 0.8557 0.6634 0.059 Uiso 1 1 calc R
C21 C -0.0824(7) 0.8628(5) 0.5842(6) 0.043(4) Uani 1 1 d .
H21A H -0.0860 0.8309 0.5723 0.052 Uiso 1 1 calc R
C22 C 0.2330(7) 0.9799(5) 0.3032(6) 0.043(4) Uani 1 1 d .
H22A H 0.2338 0.9889 0.3388 0.051 Uiso 1 1 calc R
C23 C 0.3381(6) 0.7573(6) 0.3288(7) 0.049(4) Uani 1 1 d U
H23A H 0.3174 0.7703 0.3545 0.059 Uiso 1 1 calc R
C24 C -0.0566(6) 0.9626(6) 0.2185(5) 0.037(3) Uani 1 1 d .
H24 H -0.0433 0.9315 0.2156 0.044 Uiso 1 1 calc R
C25 C -0.2082(5) 0.8910(6) 0.4484(7) 0.043(4) Uani 1 1 d .
H25A H -0.2005 0.8728 0.4184 0.052 Uiso 1 1 calc R
C26 C 0.2064(6) 1.0816(5) 0.3286(5) 0.031(3) Uani 1 1 d .
H26A H 0.1914 1.0630 0.3549 0.038 Uiso 1 1 calc R
C27 C -0.0800(6) 0.9766(6) 0.2643(5) 0.039(4) Uani 1 1 d .
C28 C 0.4526(5) 0.7331(5) 0.2666(5) 0.026(3) Uani 1 1 d U
C29 C 0.1390(4) 0.7038(5) 0.2536(5) 0.028(3) Uani 1 1 d .
H29A H 0.1371 0.7072 0.2903 0.034 Uiso 1 1 calc R
C30 C -0.1999(4) 0.9351(5) 0.5177(5) 0.024(3) Uani 1 1 d .
H30A H -0.1855 0.9541 0.5440 0.029 Uiso 1 1 calc R
C31 C 0.4892(5) 0.7321(6) 0.3027(6) 0.041(3) Uani 1 1 d U
H31 H 0.4818 0.7312 0.3387 0.049 Uiso 1 1 calc R
C32 C 0.2431(6) 1.1040(4) 0.2561(5) 0.030(3) Uani 1 1 d .
H32A H 0.2578 1.1026 0.2228 0.036 Uiso 1 1 calc R
C33 C 0.2228(6) 1.0022(5) 0.2136(6) 0.038(3) Uani 1 1 d U
H33A H 0.2168 1.0264 0.1886 0.046 Uiso 1 1 calc R
C34 C -0.0979(6) 0.9752(5) 0.7699(5) 0.038(3) Uani 1 1 d .
H34 H -0.1124 0.9652 0.8014 0.045 Uiso 1 1 calc R
C35 C 0.2365(6) 0.9310(5) 0.2889(6) 0.041(4) Uani 1 1 d .
H35A H 0.2405 0.9072 0.3148 0.050 Uiso 1 1 calc R
C36 C -0.0715(5) 0.9583(5) 0.6808(5) 0.032(3) Uani 1 1 d .
C37 C -0.0766(4) 0.9410(4) 0.5845(5) 0.020(2) Uani 1 1 d U
H37A H -0.0751 0.9734 0.5738 0.024 Uiso 1 1 calc R
C38 C -0.0966(8) 0.8948(5) 0.3007(6) 0.053(5) Uani 1 1 d .
H38A H -0.0973 0.8772 0.2692 0.064 Uiso 1 1 calc R
C39 C 0.2313(5) 0.8293(4) 0.2515(5) 0.029(3) Uani 1 1 d U
H39A H 0.2173 0.8307 0.2852 0.035 Uiso 1 1 calc R
C40 C 0.2283(5) 1.0141(4) 0.2649(5) 0.029(3) Uani 1 1 d .
C41 C 0.3629(4) 0.7212(5) 0.2604(5) 0.024(3) Uani 1 1 d .
H41A H 0.3639 0.7036 0.2289 0.029 Uiso 1 1 calc R
C42 C 0.2341(5) 0.9181(4) 0.2367(5) 0.028(3) Uani 1 1 d .
C43 C 0.0480(4) 0.7002(6) 0.2357(5) 0.032(3) Uani 1 1 d .
C44 C 0.2135(6) 1.1305(4) 0.3290(5) 0.031(3) Uani 1 1 d .
H44A H 0.2040 1.1515 0.3561 0.037 Uiso 1 1 calc R
C45 C -0.0527(5) 1.0043(6) 0.6761(5) 0.033(3) Uani 1 1 d .
H45 H -0.0373 1.0137 0.6448 0.040 Uiso 1 1 calc R
C46 C -0.0901(6) 0.9531(5) 0.3589(5) 0.032(3) Uani 1 1 d .
H46A H -0.0860 0.9841 0.3732 0.038 Uiso 1 1 calc R
C47 C -0.2853(4) 0.9348(5) 0.5539(7) 0.034(3) Uani 1 1 d .
C48 C -0.0935(7) 0.9433(6) 0.7277(5) 0.044(4) Uani 1 1 d .
H48 H -0.1052 0.9116 0.7308 0.053 Uiso 1 1 calc R
OW3 O -0.4565(10) 1.0229(10) 0.8180(11) 0.155(9) Uiso 1 1 d .
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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
O36 W1 O23 100.7(3) . .
O36 W1 O22 101.3(3) . .
O23 W1 O22 86.0(3) . .
O36 W1 O37 100.9(3) . .
O23 W1 O37 158.5(3) . .
O22 W1 O37 89.0(3) . .
O36 W1 O26 99.8(3) . .
O23 W1 O26 89.4(3) . .
O22 W1 O26 158.9(3) . .
O37 W1 O26 87.7(3) . .
O36 W1 O1 173.0(3) . .
O23 W1 O1 84.0(3) . .
O22 W1 O1 84.1(3) . .
O37 W1 O1 74.7(3) . .
O26 W1 O1 74.9(3) . .
O3 W2 O25 102.1(4) . .
O3 W2 O13 102.3(4) . .
O25 W2 O13 86.4(3) . .
O3 W2 O27 99.8(4) . .
O25 W2 O27 89.4(3) . .
O13 W2 O27 157.9(3) . .
O3 W2 O32 101.2(4) . .
O25 W2 O32 156.7(3) . .
O13 W2 O32 88.2(3) . .
O27 W2 O32 87.1(3) . .
O3 W2 O16 171.3(3) . .
O25 W2 O16 84.1(3) . .
O13 W2 O16 84.0(3) . .
O27 W2 O16 74.0(3) . .
O32 W2 O16 72.8(3) . .
O5 W3 O9 102.2(4) . .
O5 W3 O28 100.6(4) . .
O9 W3 O28 86.7(3) . .
O5 W3 O24 101.3(4) . .
O9 W3 O24 89.7(3) . .
O28 W3 O24 158.0(3) . .
O5 W3 O20 100.0(4) . .
O9 W3 O20 157.8(3) . .
O28 W3 O20 88.8(3) . .
O24 W3 O20 86.4(3) . .
O5 W3 O7 171.2(3) . .
O9 W3 O7 85.2(3) . .
O28 W3 O7 84.4(3) . .
O24 W3 O7 73.7(3) . .
O20 W3 O7 72.7(3) . .
O2 W4 O33 103.0(4) . .
O2 W4 O8 102.9(4) . .
O33 W4 O8 90.4(3) . .
O2 W4 O21 100.2(4) . .
O33 W4 O21 86.1(3) . .
O8 W4 O21 156.9(3) . .
O2 W4 O32 99.7(4) . .
O33 W4 O32 157.1(3) . .
O8 W4 O32 87.7(3) . .
O21 W4 O32 86.8(3) . .
O2 W4 O16 170.8(3) . .
O33 W4 O16 85.7(3) . .
O8 W4 O16 73.8(3) . .
O21 W4 O16 83.1(3) . .
O32 W4 O16 71.8(3) . .
O40 W5 O30 103.8(4) . .
O40 W5 O24 102.8(4) . .
O30 W5 O24 88.9(3) . .
O40 W5 O23 102.7(4) . .
O30 W5 O23 85.8(3) . .
O24 W5 O23 154.4(3) . .
O40 W5 O29 100.4(4) . .
O30 W5 O29 155.8(3) . .
O24 W5 O29 87.4(3) . .
O23 W5 O29 87.2(3) . .
O40 W5 O7 171.3(4) . .
O30 W5 O7 83.4(3) . .
O24 W5 O7 72.1(3) . .
O23 W5 O7 82.5(3) . .
O29 W5 O7 72.7(3) . .
O14 W6 O34 102.3(4) . .
O14 W6 O31 100.6(4) . .
O34 W6 O31 90.4(3) . .
O14 W6 O9 103.0(4) . .
O34 W6 O9 84.8(3) . .
O31 W6 O9 156.4(3) . .
O14 W6 O19 101.2(4) . .
O34 W6 O19 156.3(3) . .
O31 W6 O19 87.9(3) . .
O9 W6 O19 87.4(3) . .
O14 W6 O35 171.2(4) . .
O34 W6 O35 84.3(3) . .
O31 W6 O35 73.3(3) . .
O9 W6 O35 83.1(3) . .
O19 W6 O35 72.5(3) . .
O38 W7 O19 100.7(4) . .
O38 W7 O30 102.0(4) . .
O19 W7 O30 89.9(3) . .
O38 W7 O22 103.4(4) . .
O19 W7 O22 155.9(3) . .
O30 W7 O22 85.5(3) . .
O38 W7 O18 100.3(4) . .
O19 W7 O18 87.5(3) . .
O30 W7 O18 157.6(3) . .
O22 W7 O18 87.9(3) . .
O38 W7 O35 171.0(3) . .
O19 W7 O35 73.2(3) . .
O30 W7 O35 84.8(3) . .
O22 W7 O35 82.8(3) . .
O18 W7 O35 73.1(3) . .
O4 W8 O17 103.5(4) . .
O4 W8 O18 101.2(4) . .
O17 W8 O18 90.6(3) . .
O4 W8 O25 103.2(3) . .
O17 W8 O25 85.8(3) . .
O18 W8 O25 155.5(3) . .
O4 W8 O31 99.2(3) . .
O17 W8 O31 157.1(3) . .
O18 W8 O31 87.7(3) . .
O25 W8 O31 86.3(3) . .
O4 W8 O35 170.3(3) . .
O17 W8 O35 84.9(3) . .
O18 W8 O35 73.5(3) . .
O25 W8 O35 82.0(3) . .
O31 W8 O35 72.8(3) . .
O39 W9 O29 101.8(4) . .
O39 W9 O10 103.6(4) . .
O29 W9 O10 90.2(3) . .
O39 W9 O20 101.0(4) . .
O29 W9 O20 87.2(3) . .
O10 W9 O20 155.2(3) . .
O39 W9 O33 101.8(4) . .
O29 W9 O33 156.4(3) . .
O10 W9 O33 84.3(3) . .
O20 W9 O33 88.2(3) . .
O39 W9 O7 170.6(3) . .
O29 W9 O7 73.1(3) . .
O10 W9 O7 84.5(3) . .
O20 W9 O7 71.2(3) . .
O33 W9 O7 83.6(3) . .
O12 W10 O17 102.6(4) . .
O12 W10 O13 102.4(4) . .
O17 W10 O13 86.1(3) . .
O12 W10 O15 101.3(4) . .
O17 W10 O15 156.1(3) . .
O13 W10 O15 89.1(3) . .
O12 W10 O37 103.0(4) . .
O17 W10 O37 88.1(3) . .
O13 W10 O37 154.6(3) . .
O15 W10 O37 86.3(3) . .
O12 W10 O1 171.3(3) . .
O17 W10 O1 83.7(3) . .
O13 W10 O1 83.9(3) . .
O15 W10 O1 72.5(3) . .
O37 W10 O1 71.0(3) . .
O6 W11 O10 102.8(4) . .
O6 W11 O21 102.8(4) . .
O10 W11 O21 86.1(3) . .
O6 W11 O15 101.5(4) . .
O10 W11 O15 155.8(3) . .
O21 W11 O15 88.1(3) . .
O6 W11 O26 101.7(4) . .
O10 W11 O26 89.2(3) . .
O21 W11 O26 155.5(3) . .
O15 W11 O26 86.4(3) . .
O6 W11 O1 171.2(3) . .
O10 W11 O1 83.2(3) . .
O21 W11 O1 83.9(3) . .
O15 W11 O1 72.8(3) . .
O26 W11 O1 71.8(3) . .
O11 W12 O28 103.3(4) . .
O11 W12 O27 102.3(4) . .
O28 W12 O27 154.4(3) . .
O11 W12 O34 103.2(4) . .
O28 W12 O34 84.9(3) . .
O27 W12 O34 88.7(3) . .
O11 W12 O8 101.9(4) . .
O28 W12 O8 87.4(3) . .
O27 W12 O8 88.0(3) . .
O34 W12 O8 154.9(3) . .
O11 W12 O16 171.4(4) . .
O28 W12 O16 82.6(3) . .
O27 W12 O16 72.0(3) . .
O34 W12 O16 83.4(3) . .
O8 W12 O16 71.9(3) . .
N16 Co3 N7 96.2(4) . .
N16 Co3 N14 168.8(4) . .
N7 Co3 N14 95.0(5) . .
N16 Co3 OW1 89.1(4) . .
N7 Co3 OW1 89.7(4) . .
N14 Co3 OW1 90.3(4) . .
N16 Co3 O3 83.5(4) . .
N7 Co3 O3 174.1(4) . .
N14 Co3 O3 85.5(4) . .
OW1 Co3 O3 96.2(3) . .
N16 Co3 OW2 90.6(4) . .
N7 Co3 OW2 93.4(4) . .
N14 Co3 OW2 89.4(4) . .
OW1 Co3 OW2 176.9(4) . .
O3 Co3 OW2 80.7(3) . .
N15 Co2 N11 94.8(5) 7_655 .
N15 Co2 N3 88.1(4) 7_655 .
N11 Co2 N3 176.9(5) . .
N15 Co2 O5 88.3(4) 7_655 .
N11 Co2 O5 93.8(4) . .
N3 Co2 O5 87.5(4) . .
N15 Co2 N9 175.3(4) 7_655 .
N11 Co2 N9 88.1(5) . .
N3 Co2 N9 89.0(4) . .
O5 Co2 N9 95.2(4) . .
N15 Co2 O36 86.6(3) 7_655 2_564
N11 Co2 O36 89.2(4) . 2_564
N3 Co2 O36 89.7(3) . 2_564
O5 Co2 O36 174.3(3) . 2_564
N9 Co2 O36 89.7(3) . 2_564
O1 P1 O7 109.0(4) . .
O1 P1 O16 109.6(4) . .
O7 P1 O16 109.6(4) . .
O1 P1 O35 109.3(4) . .
O7 P1 O35 109.8(4) . .
O16 P1 O35 109.5(4) . .
P1 O1 W1 127.5(4) . .
P1 O1 W11 125.6(4) . .
W1 O1 W11 89.6(2) . .
P1 O1 W10 124.2(4) . .
W1 O1 W10 89.7(2) . .
W11 O1 W10 88.3(2) . .
W2 O3 Co3 151.1(5) . .
W3 O5 Co2 163.9(5) . .
P1 O7 W3 125.9(4) . .
P1 O7 W5 125.5(4) . .
W3 O7 W5 89.4(2) . .
P1 O7 W9 125.6(4) . .
W3 O7 W9 90.3(2) . .
W5 O7 W9 88.4(2) . .
W4 O8 W12 126.0(4) . .
W3 O9 W6 150.2(4) . .
W11 O10 W9 152.5(4) . .
W2 O13 W10 150.7(4) . .
W10 O15 W11 126.4(4) . .
P1 O16 W2 126.6(4) . .
P1 O16 W4 126.1(4) . .
W2 O16 W4 90.8(2) . .
P1 O16 W12 124.7(4) . .
W2 O16 W12 88.7(2) . .
W4 O16 W12 88.2(2) . .
W8 O17 W10 151.3(4) . .
W8 O18 W7 124.1(4) . .
W7 O19 W6 124.9(4) . .
W9 O20 W3 125.7(4) . .
W11 O21 W4 149.5(4) . .
W1 O22 W7 151.1(4) . .
W1 O23 W5 151.1(4) . .
W5 O24 W3 124.7(4) . .
W2 O25 W8 151.4(4) . .
W1 O26 W11 123.7(4) . .
W12 O27 W2 125.3(4) . .
W3 O28 W12 151.8(5) . .
W9 O29 W5 125.8(4) . .
W5 O30 W7 151.8(4) . .
W6 O31 W8 124.4(4) . .
W2 O32 W4 124.4(4) . .
W6 O34 W12 153.1(4) . .
P1 O35 W7 125.4(4) . .
P1 O35 W8 126.2(4) . .
W7 O35 W8 89.2(2) . .
P1 O35 W6 125.7(4) . .
W7 O35 W6 89.2(2) . .
W8 O35 W6 89.4(2) . .
W1 O36 Co2 175.2(4) . 2_565
W1 O37 W10 124.6(4) . .
W4 O33 W9 152.0(4) . .
N1 Co1 N1 96.7(13) . 4_456
N1 Co1 OW3 81.4(14) . 4_456
N1 Co1 OW3 75.1(14) 4_456 4_456
N1 Co1 OW3 75.1(14) . .
N1 Co1 OW3 81.4(14) 4_456 .
OW3 Co1 OW3 144.4(15) 4_456 .
C1 N1 C3 100(3) . .
C1 N1 Co1 135(3) . .
C3 N1 Co1 122(3) . .
C30 N2 C13 106.2(12) . .
C30 N2 C47 128.1(12) . .
C13 N2 C47 125.5(12) . .
C41 N3 C23 104.4(11) . .
C41 N3 Co2 124.9(8) . .
C23 N3 Co2 130.7(10) . .
C2 N4 C1 108(3) . .
C2 N4 C9 124(3) . .
C1 N4 C9 128(2) . .
C14 N5 C41 106.7(11) . .
C14 N5 C28 128.5(12) . .
C41 N5 C28 124.7(11) . .
C38 N6 C46 107.3(12) . .
C38 N6 C27 126.1(12) . .
C46 N6 C27 126.6(12) . .
C30 N7 C25 107.6(12) . .
C30 N7 Co3 126.4(9) . .
C25 N7 Co3 125.0(10) . .
C32 N8 C26 106.6(10) . .
C32 N8 C40 127.2(11) . .
C26 N8 C40 126.2(11) . .
C39 N9 C8 103.7(13) . .
C39 N9 Co2 131.9(9) . .
C8 N9 Co2 123.3(11) . .
C39 N10 C12 108.3(12) . .
C39 N10 C42 127.1(11) . .
C12 N10 C42 124.1(12) . .
C4 N11 C29 106.5(16) . .
C4 N11 Co2 124.1(15) . .
C29 N11 Co2 128.0(9) . .
C20 N12 C37 104.5(11) . .
C20 N12 C36 130.6(12) . .
C37 N12 C36 124.1(11) . .
C29 N13 C5 104.7(18) . .
C29 N13 C43 130.4(13) . .
C5 N13 C43 124.6(19) . .
C46 N14 C15 106.0(11) . .
C46 N14 Co3 125.5(9) . .
C15 N14 Co3 128.4(9) . .
C32 N15 C44 105.2(10) . .
C32 N15 Co2 128.4(9) . 7_665
C44 N15 Co2 125.7(8) . 7_665
C37 N16 C21 105.3(11) . .
C37 N16 Co3 126.4(8) . .
C21 N16 Co3 128.2(9) . .
N1 C1 N4 120(3) . .
N1 C1 C3 41(2) . .
N4 C1 C3 80(2) . .
N4 C2 C3 99(4) . .
N1 C3 C2 111(5) . .
N1 C3 C1 39(2) . .
C2 C3 C1 73(3) . .
N11 C4 C5 109(3) . .
N13 C5 C4 105(3) . .
C43 C6 C7 120(2) . 4
C43 C7 C6 119(2) . 4
C12 C8 N9 112.2(18) . .
C10 C9 C16 121.4(17) . .
C10 C9 N4 119.5(18) . .
C16 C9 N4 118.9(18) . .
C9 C10 C11 120.3(17) . .
C47 C11 C10 117.6(17) . .
C8 C12 N10 103.2(17) . .
C25 C13 N2 105.0(14) . .
N5 C14 C23 105.9(14) . .
C38 C15 N14 108.6(13) . .
C19 C16 C9 118.4(17) . .
C28 C17 C31 117.9(14) . 4_655
C33 C18 C42 118.4(13) . .
C16 C19 C47 120.8(16) . .
C21 C20 N12 109.3(13) . .
C20 C21 N16 108.0(13) . .
C40 C22 C35 119.3(13) . .
C14 C23 N3 110.7(15) . .
C27 C24 C45 119.5(15) . 8_575
N7 C25 C13 109.6(15) . .
C44 C26 N8 106.4(11) . .
C24 C27 C34 120.3(14) . 8_575
C24 C27 N6 120.8(15) . .
C34 C27 N6 118.9(13) 8_575 .
C31 C28 C17 121.6(13) . .
C31 C28 N5 117.6(12) . .
C17 C28 N5 120.8(12) . .
N11 C29 N13 114.0(12) . .
N7 C30 N2 111.5(12) . .
C28 C31 C17 120.4(14) . 4_655
N15 C32 N8 112.6(11) . .
C40 C33 C18 120.3(13) . .
C48 C34 C27 119.0(14) . 8_576
C42 C35 C22 119.8(13) . .
C45 C36 C48 120.6(13) . .
C45 C36 N12 120.5(12) . .
C48 C36 N12 118.9(13) . .
N16 C37 N12 112.9(11) . .
N6 C38 C15 106.5(13) . .
N9 C39 N10 112.6(11) . .
C33 C40 C22 121.9(12) . .
C33 C40 N8 120.7(12) . .
C22 C40 N8 117.2(12) . .
N3 C41 N5 112.3(11) . .
C35 C42 C18 119.9(12) . .
C35 C42 N10 119.9(12) . .
C18 C42 N10 120.2(12) . .
C7 C43 C6 116.3(16) . .
C7 C43 N13 121.3(15) . .
C6 C43 N13 120.0(15) . .
C26 C44 N15 109.3(11) . .
C36 C45 C24 120.2(13) . 8_576
N14 C46 N6 111.6(12) . .
C11 C47 C19 121.4(15) . .
C11 C47 N2 116.8(14) . .
C19 C47 N2 121.6(13) . .
C34 C48 C36 120.3(15) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
W1 O36 1.705(8) .
W1 O23 1.901(8) .
W1 O22 1.899(7) .
W1 O37 1.900(7) .
W1 O26 1.908(8) .
W1 O1 2.339(7) .
W2 O3 1.711(7) .
W2 O25 1.882(7) .
W2 O13 1.900(8) .
W2 O27 1.909(8) .
W2 O32 1.923(8) .
W2 O16 2.378(6) .
W3 O5 1.707(8) .
W3 O9 1.871(8) .
W3 O28 1.883(8) .
W3 O24 1.914(8) .
W3 O20 1.927(8) .
W3 O7 2.367(7) .
W4 O2 1.692(8) .
W4 O33 1.875(7) .
W4 O8 1.883(8) .
W4 O21 1.934(8) .
W4 O32 1.934(7) .
W4 O16 2.412(7) .
W5 O40 1.685(8) .
W5 O30 1.894(7) .
W5 O24 1.905(8) .
W5 O23 1.913(8) .
W5 O29 1.929(7) .
W5 O7 2.442(7) .
W6 O14 1.702(8) .
W6 O34 1.884(7) .
W6 O31 1.903(7) .
W6 O9 1.934(7) .
W6 O19 1.926(8) .
W6 O35 2.422(7) .
W7 O38 1.705(8) .
W7 O19 1.901(8) .
W7 O30 1.906(7) .
W7 O22 1.914(7) .
W7 O18 1.938(7) .
W7 O35 2.410(7) .
W8 O4 1.696(7) .
W8 O17 1.897(7) .
W8 O18 1.900(7) .
W8 O25 1.920(7) .
W8 O31 1.946(7) .
W8 O35 2.419(6) .
W9 O39 1.693(8) .
W9 O29 1.898(7) .
W9 O10 1.907(8) .
W9 O20 1.910(8) .
W9 O33 1.917(7) .
W9 O7 2.445(7) .
W10 O12 1.674(8) .
W10 O17 1.899(7) .
W10 O13 1.905(8) .
W10 O15 1.921(8) .
W10 O37 1.935(7) .
W10 O1 2.471(7) .
W11 O6 1.683(8) .
W11 O10 1.892(8) .
W11 O21 1.904(8) .
W11 O15 1.924(8) .
W11 O26 1.927(7) .
W11 O1 2.456(7) .
W12 O11 1.673(9) .
W12 O28 1.894(7) .
W12 O27 1.904(7) .
W12 O34 1.902(8) .
W12 O8 1.925(8) .
W12 O16 2.464(7) .
Co3 N16 2.099(10) .
Co3 N7 2.118(11) .
Co3 N14 2.114(10) .
Co3 OW1 2.150(9) .
Co3 O3 2.159(8) .
Co3 OW2 2.156(9) .
Co2 N15 2.096(10) 7_655
Co2 N11 2.102(10) .
Co2 N3 2.118(9) .
Co2 O5 2.123(8) .
Co2 N9 2.130(10) .
Co2 O36 2.154(8) 2_564
P1 O1 1.534(7) .
P1 O7 1.538(7) .
P1 O16 1.538(7) .
P1 O35 1.536(7) .
O36 Co2 2.154(8) 2_565
Co1 N1 2.11(3) .
Co1 N1 2.11(3) 4_456
Co1 OW3 2.19(3) 4_456
Co1 OW3 2.19(3) .
N1 C1 1.26(3) .
N1 C3 1.32(5) .
N2 C30 1.348(15) .
N2 C13 1.40(2) .
N2 C47 1.430(18) .
N3 C41 1.294(14) .
N3 C23 1.36(2) .
N4 C2 1.31(6) .
N4 C1 1.30(3) .
N4 C9 1.49(2) .
N5 C14 1.339(18) .
N5 C41 1.353(15) .
N5 C28 1.437(16) .
N6 C38 1.343(18) .
N6 C46 1.358(16) .
N6 C27 1.422(18) .
N7 C30 1.307(17) .
N7 C25 1.340(18) .
N8 C32 1.340(15) .
N8 C26 1.367(16) .
N8 C40 1.459(14) .
N9 C39 1.303(15) .
N9 C8 1.36(2) .
N10 C39 1.326(16) .
N10 C12 1.37(2) .
N10 C42 1.428(15) .
N11 C4 1.30(3) .
N11 C29 1.297(16) .
N12 C20 1.362(19) .
N12 C37 1.381(15) .
N12 C36 1.422(17) .
N13 C29 1.342(17) .
N13 C5 1.37(3) .
N13 C43 1.436(17) .
N14 C46 1.296(16) .
N14 C15 1.379(19) .
N15 C32 1.303(15) .
N15 C44 1.382(15) .
N15 Co2 2.096(10) 7_665
N16 C37 1.286(15) .
N16 C21 1.416(17) .
C1 C3 1.98(6) .
C2 C3 1.53(6) .
C4 C5 1.43(4) .
C6 C43 1.32(3) .
C6 C7 1.40(3) 4
C7 C43 1.28(2) .
C7 C6 1.40(3) 4
C8 C12 1.36(3) .
C9 C10 1.34(3) .
C9 C16 1.39(3) .
C10 C11 1.43(3) .
C11 C47 1.36(2) .
C13 C25 1.38(2) .
C14 C23 1.35(2) .
C15 C38 1.37(2) .
C16 C19 1.36(2) .
C17 C28 1.35(2) .
C17 C31 1.395(19) 4_655
C18 C33 1.384(19) .
C18 C42 1.405(18) .
C19 C47 1.376(19) .
C20 C21 1.33(2) .
C22 C40 1.352(19) .
C22 C35 1.391(18) .
C24 C27 1.37(2) .
C24 C45 1.406(19) 8_575
C26 C44 1.356(17) .
C27 C34 1.42(2) 8_575
C28 C31 1.349(19) .
C31 C17 1.395(19) 4_655
C33 C40 1.34(2) .
C34 C48 1.381(19) .
C34 C27 1.42(2) 8_576
C35 C42 1.36(2) .
C36 C45 1.37(2) .
C36 C48 1.387(19) .
C45 C24 1.406(19) 8_576
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
1 0.000 0.124 0.250 18.0 0.0
2 0.000 0.500 0.197 2121.7 549.4
3 0.000 0.876 0.750 18.0 -0.2
4 0.500 0.000 0.146 2121.2 549.1
5 0.500 0.376 0.750 18.0 0.2
6 0.500 0.624 0.250 18.0 -0.3
