#------------------------------------------------------------------------------
#$Date: 2016-03-23 23:48:05 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179514 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/11/4341184.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_4341184
loop_
_publ_author_name
'Zhao, Ya-Qin'
'Yu, Kai'
'Wang, Li-Wei'
'Wang, Ying'
'Wang, Xing-Po'
'Sun, Di'
_publ_section_title
;
 Anion-Induced Supramolecular Isomerism in Two Preyssler P5W30
 Polyoxometalate-Based Hybrid Materials.
;
_journal_issue                   20
_journal_name_full               'Inorganic chemistry'
_journal_page_first              11046
_journal_page_last               11050
_journal_paper_doi               10.1021/ic501567s
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C48 H40 Co4 K N16 O119 P5 W30'
_chemical_formula_sum            'C48 H40 Co4 K N16 O119 P5 W30'
_chemical_formula_weight         8690.13
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           69
_space_group_name_Hall           '-F 2 2'
_space_group_name_H-M_alt        'F m m m'
_symmetry_space_group_name_Hall  '-F 2 2'
_symmetry_space_group_name_H-M   'F m m m'
_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            4
_cell_length_a                   18.1962(17)
_cell_length_b                   28.429(3)
_cell_length_c                   34.905(3)
_cell_measurement_reflns_used    2686
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      50.891
_cell_measurement_theta_min      4.477
_cell_volume                     18056(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX II'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SAINT'
_computing_publication_material  'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_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  0.0732
_diffrn_reflns_av_sigmaI/netI    0.0598
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            22624
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    19.537
_exptl_absorpt_correction_T_max  0.4417
_exptl_absorpt_correction_T_min  0.2454
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    3.197
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             15256
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.939
_refine_diff_density_min         -2.950
_refine_diff_density_rms         0.396
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         4273
_refine_ls_number_restraints     121
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0858
_refine_ls_R_factor_gt           0.0650
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0521P)²+6057.4331P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1586
_refine_ls_wR_factor_ref         0.1660
_reflns_number_gt                3181
_reflns_number_total             4273
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic501567s_si_002.cif
_cod_data_source_block           1alfa
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed to 'constr'
according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/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 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4341184--4341185.cif.
;
_cod_database_code               4341184
#BEGIN Tags that were not found in dictionaries:
_olex2_submission_special_instructions 'No special instructions were received'
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+1/2, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-x, -y+1/2, -z+1/2'
'x, y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
'-x, y+1/2, z+1/2'
'-x+1/2, -y, -z+1/2'
'x+1/2, y, -z+1/2'
'x+1/2, -y, z+1/2'
'-x+1/2, y, z+1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
W1 W 0.90889(3) 0.43345(2) 0.667490(16) 0.03354(14) Uani 1 1 d .
W2 W 0.90953(3) 0.327029(18) 0.602202(16) 0.02960(13) Uani 1 1 d .
W3 W 0.90825(4) 0.28551(2) 0.5000 0.0294(2) Uani 1 2 d S
W4 W 0.81311(5) 0.39495(3) 0.52687(3) 0.0202(2) Uani 0.50 1 d P
W5 W 0.81184(5) 0.43452(3) 0.57534(3) 0.0190(2) Uani 0.50 1 d P
W6 W 0.81298(7) 0.5000 0.59177(4) 0.0225(3) Uani 0.50 2 d SP
Co1 Co 0.7500 0.2500 0.62021(7) 0.0250(6) Uani 1 2 d S
P1 P 1.0000 0.5000 0.5996(4) 0.028(3) Uani 0.50 4 d SP
P2 P 1.0000 0.4287(3) 0.5836(3) 0.021(2) Uani 0.50 2 d SP
P3 P 1.0000 0.3818(3) 0.5290(3) 0.023(2) Uani 0.50 2 d SP
O1 O 0.9130(7) 0.5000 0.6791(3) 0.034(4) Uani 1 2 d S
O1W O 0.7889(6) 0.2058(3) 0.5752(3) 0.060(3) Uani 1 1 d .
O2 O 1.0000 0.4242(4) 0.6944(3) 0.016(3) Uani 1 2 d S
O3 O 0.8508(4) 0.4189(3) 0.7035(3) 0.032(2) Uani 1 1 d .
O4 O 0.8436(4) 0.4492(3) 0.6278(2) 0.026(2) Uani 1 1 d .
O5 O 1.0000 0.4504(4) 0.6242(3) 0.029(3) Uani 1 2 d S
O6 O 0.9160(5) 0.3701(3) 0.6439(3) 0.034(2) Uani 1 1 d .
O7 O 1.0000 0.2990(4) 0.6197(3) 0.030(3) Uani 1 2 d S
O8 O 0.8482(4) 0.2883(2) 0.6232(2) 0.0206(18) Uani 1 1 d U
O9 O 0.9168(4) 0.2939(3) 0.5537(3) 0.032(2) Uani 1 1 d .
O10 O 0.8471(4) 0.3685(3) 0.5773(2) 0.0214(19) Uani 1 1 d U
O11 O 1.0000 0.3685(4) 0.5768(4) 0.033(3) Uani 1 2 d SU
O12 O 1.0000 0.2497(5) 0.5000 0.012(3) Uani 1 4 d SU
O13 O 0.8498(6) 0.2397(4) 0.5000 0.0271(18) Uani 1 2 d SU
O14 O 0.8458(6) 0.3369(4) 0.5000 0.025(3) Uani 1 2 d SU
O15 O 1.0000 0.3415(5) 0.5000 0.023(4) Uani 1 4 d S
O16 O 0.7239(12) 0.5000 0.6040(8) 0.036(7) Uani 0.50 2 d SP
O17 O 0.7198(9) 0.4264(6) 0.5868(5) 0.0275(19) Uani 0.50 1 d PU
O18 O 0.7200(10) 0.3774(6) 0.5349(5) 0.036(2) Uani 0.50 1 d PU
O19 O 0.8066(9) 0.4186(6) 0.5254(5) 0.030(3) Uani 0.50 1 d PU
O20 O 0.8074(8) 0.4500(5) 0.5522(5) 0.022(3) Uani 0.50 1 d PU
O22 O 0.9309(12) 0.5000 0.5751(7) 0.027(4) Uani 0.50 2 d SPU
O23 O 0.9310(8) 0.4451(5) 0.5641(4) 0.019(3) Uani 0.50 1 d PU
O24 O 0.9354(7) 0.4111(5) 0.5223(4) 0.016(3) Uani 0.50 1 d PU
N1 N 0.7055(6) 0.2961(4) 0.6612(4) 0.044(3) Uani 1 1 d .
N2 N 0.6304(6) 0.3172(4) 0.7079(4) 0.0395(9) Uani 1 1 d U
C1 C 0.6430(7) 0.2902(5) 0.6788(4) 0.0409(14) Uani 1 1 d U
H1 H 0.6085 0.2673 0.6707 0.049 Uiso 1 1 calc R
C2 C 0.7397(8) 0.3339(6) 0.6802(4) 0.056(5) Uani 1 1 d .
H2 H 0.7855 0.3481 0.6743 0.067 Uiso 1 1 calc R
C3 C 0.6921(9) 0.3456(7) 0.7095(5) 0.071(5) Uani 1 1 d U
H3 H 0.7005 0.3696 0.7280 0.085 Uiso 1 1 calc R
C4 C 0.5000 0.3211(6) 0.7080(6) 0.0376(14) Uani 1 2 d SU
H4 H 0.5000 0.3239 0.6809 0.045 Uiso 1 2 calc SR
C5 C 0.5653(7) 0.3191(5) 0.7279(4) 0.0379(8) Uani 1 1 d U
C6 C 0.5637(7) 0.3184(4) 0.7683(4) 0.0366(10) Uani 1 1 d U
H6 H 0.6087 0.3197 0.7822 0.044 Uiso 1 1 calc R
C7 C 0.5000 0.3160(6) 0.7877(6) 0.0358(14) Uani 1 2 d SU
H7 H 0.5000 0.3126 0.8147 0.043 Uiso 1 2 calc SR
O21 O 0.8081(13) 0.5000 0.5691(7) 0.029(4) Uani 0.50 2 d SPU
K1 K 0.9090(6) 0.5000 0.5000 0.0239(5) Uani 0.50 4 d SPU
O2W O 0.951(2) 0.5000 0.5000 0.038(11) Uani 0.50 4 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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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'
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
O3 W1 O4 102.2(4) . .
O3 W1 O2 98.2(4) . .
O4 W1 O2 159.6(4) . .
O3 W1 O1 96.1(4) . .
O4 W1 O1 86.9(4) . .
O2 W1 O1 89.9(5) . .
O3 W1 O6 97.3(4) . .
O4 W1 O6 87.2(4) . .
O2 W1 O6 91.3(4) . .
O1 W1 O6 166.2(4) . .
O3 W1 O5 172.4(4) . .
O4 W1 O5 85.5(3) . .
O2 W1 O5 74.2(3) . .
O1 W1 O5 84.5(5) . .
O6 W1 O5 82.6(4) . .
O8 W2 O10 102.1(3) . .
O8 W2 O6 97.2(4) . .
O10 W2 O6 89.3(4) . .
O8 W2 O7 98.8(4) . .
O10 W2 O7 159.2(4) . .
O6 W2 O7 88.4(4) . .
O8 W2 O9 96.0(3) . .
O10 W2 O9 86.7(3) . .
O6 W2 O9 166.8(4) . .
O7 W2 O9 90.9(4) . .
O8 W2 O11 171.6(3) . .
O10 W2 O11 85.9(3) . .
O6 W2 O11 85.3(4) . .
O7 W2 O11 73.2(4) . .
O9 W2 O11 81.8(4) . .
O13 W3 O14 102.8(5) . .
O13 W3 O9 98.6(2) . .
O14 W3 O9 87.2(2) . .
O13 W3 O9 98.6(2) . 18_556
O14 W3 O9 87.2(2) . 18_556
O9 W3 O9 162.8(5) . 18_556
O13 W3 O12 97.9(5) . .
O14 W3 O12 159.3(5) . .
O9 W3 O12 89.7(2) . .
O9 W3 O12 89.7(2) 18_556 .
O13 W3 O15 172.9(5) . .
O14 W3 O15 84.3(4) . .
O9 W3 O15 81.6(2) . .
O9 W3 O15 81.6(2) 18_556 .
O12 W3 O15 75.0(4) . .
O19 W4 O18 97.1(15) . .
O19 W4 O20 34.1(16) . .
O18 W4 O20 96.4(7) . .
O19 W4 W4 85.8(15) . 18_556
O18 W4 W4 99.0(6) . 18_556
O20 W4 W4 119.4(5) . 18_556
O19 W4 O19 65.3(18) . 18_556
O18 W4 O19 100.7(8) . 18_556
O20 W4 O19 99.0(7) . 18_556
W4 W4 O19 20.5(5) 18_556 18_556
O19 W4 O14 146.3(15) . .
O18 W4 O14 97.2(6) . .
O20 W4 O14 165.9(6) . .
W4 W4 O14 61.88(15) 18_556 .
O19 W4 O14 82.2(5) 18_556 .
O19 W4 O10 119.0(16) . .
O18 W4 O10 92.9(6) . .
O20 W4 O10 85.0(6) . .
W4 W4 O10 151.0(2) 18_556 .
O19 W4 O10 165.3(5) 18_556 .
O14 W4 O10 90.6(3) . .
O19 W4 W5 61.0(15) . .
O18 W4 W5 90.8(6) . .
O20 W4 W5 27.0(5) . .
W4 W4 W5 146.38(4) 18_556 .
O19 W4 W5 126.0(5) 18_556 .
O14 W4 W5 148.79(19) . .
O10 W4 W5 58.8(2) . .
O19 W4 O24 87.9(14) . .
O18 W4 O24 173.1(7) . .
O20 W4 O24 85.1(6) . .
W4 W4 O24 85.9(4) 18_556 .
O19 W4 O24 85.6(6) 18_556 .
O14 W4 O24 80.9(5) . .
O10 W4 O24 80.6(4) . .
W5 W4 O24 87.6(4) . .
O19 W4 K1 41.0(14) . .
O18 W4 K1 137.3(6) . .
O20 W4 K1 55.4(5) . .
W4 W4 K1 74.83(3) 18_556 .
O19 W4 K1 59.8(5) 18_556 .
O14 W4 K1 115.0(3) . .
O10 W4 K1 113.0(2) . .
W5 W4 K1 76.24(4) . .
O24 W4 K1 48.5(4) . .
O20 W5 O17 100.5(11) . .
O20 W5 O19 43.0(11) . .
O17 W5 O19 98.0(8) . .
O20 W5 O21 54.8(13) . .
O17 W5 O21 97.1(9) . .
O19 W5 O21 97.8(10) . .
O20 W5 W6 78.7(10) . .
O17 W5 W6 94.0(5) . .
O19 W5 W6 121.6(6) . .
O21 W5 W6 23.9(8) . .
O20 W5 O4 137.7(10) . .
O17 W5 O4 95.5(6) . .
O19 W5 O4 165.8(6) . .
O21 W5 O4 84.7(8) . .
W6 W5 O4 61.3(3) . .
O20 W5 O10 120.5(10) . .
O17 W5 O10 100.3(6) . .
O19 W5 O10 79.2(6) . .
O21 W5 O10 162.6(7) . .
W6 W5 O10 152.9(2) . .
O4 W5 O10 94.3(3) . .
O20 W5 W4 62.3(10) . .
O17 W5 W4 97.5(5) . .
O19 W5 W4 19.4(5) . .
O21 W5 W4 117.0(8) . .
W6 W5 W4 140.72(7) . .
O4 W5 W4 152.9(2) . .
O10 W5 W4 60.1(2) . .
O20 W5 O23 82.3(10) . .
O17 W5 O23 176.8(7) . .
O19 W5 O23 85.1(6) . .
O21 W5 O23 83.2(8) . .
W6 W5 O23 85.0(4) . .
O4 W5 O23 81.3(4) . .
O10 W5 O23 79.5(4) . .
W4 W5 O23 85.2(4) . .
O20 W5 K1 34.4(9) . .
O17 W5 K1 134.1(6) . .
O19 W5 K1 57.3(5) . .
O21 W5 K1 55.4(8) . .
W6 W5 K1 73.83(5) . .
O4 W5 K1 114.7(2) . .
O10 W5 K1 110.3(2) . .
W4 W5 K1 71.28(5) . .
O23 W5 K1 48.4(4) . .
O21 W6 O16 98.4(19) . .
O21 W6 W5 72.92(7) . .
O16 W6 W5 93.7(3) . .
O21 W6 W5 72.92(7) . 19_565
O16 W6 W5 93.7(3) . 19_565
W5 W6 W5 145.74(10) . 19_565
O21 W6 O20 45.8(5) . .
O16 W6 O20 97.4(8) . .
W5 W6 O20 27.1(5) . .
W5 W6 O20 118.6(5) 19_565 .
O21 W6 O20 45.8(5) . 19_565
O16 W6 O20 97.4(8) . 19_565
W5 W6 O20 118.6(5) . 19_565
W5 W6 O20 27.1(5) 19_565 19_565
O20 W6 O20 91.5(9) . 19_565
O21 W6 O4 131.1(5) . .
O16 W6 O4 96.3(7) . .
W5 W6 O4 59.8(2) . .
W5 W6 O4 151.7(2) 19_565 .
O20 W6 O4 86.3(5) . .
O20 W6 O4 166.3(5) 19_565 .
O21 W6 O4 131.1(5) . 19_565
O16 W6 O4 96.3(7) . 19_565
W5 W6 O4 151.7(2) . 19_565
W5 W6 O4 59.8(2) 19_565 19_565
O20 W6 O4 166.3(5) . 19_565
O20 W6 O4 86.3(5) 19_565 19_565
O4 W6 O4 92.8(5) . 19_565
O21 W6 O22 81.2(18) . .
O16 W6 O22 179.6(11) . .
W5 W6 O22 86.17(18) . .
W5 W6 O22 86.17(18) 19_565 .
O20 W6 O22 82.3(6) . .
O20 W6 O22 82.3(6) 19_565 .
O4 W6 O22 84.0(5) . .
O4 W6 O22 84.0(5) 19_565 .
O21 W6 K1 35.0(17) . .
O16 W6 K1 133.4(9) . .
W5 W6 K1 75.33(6) . .
W5 W6 K1 75.33(6) 19_565 .
O20 W6 K1 54.1(4) . .
O20 W6 K1 54.1(4) 19_565 .
O4 W6 K1 114.8(2) . .
O4 W6 K1 114.8(2) 19_565 .
O22 W6 K1 46.2(6) . .
O8 Co1 O8 174.2(5) 14_655 .
O8 Co1 N1 88.3(4) 14_655 14_655
O8 Co1 N1 87.7(4) . 14_655
O8 Co1 N1 87.7(4) 14_655 .
O8 Co1 N1 88.3(4) . .
N1 Co1 N1 94.2(7) 14_655 .
O8 Co1 O1W 90.8(4) 14_655 .
O8 Co1 O1W 93.4(4) . .
N1 Co1 O1W 90.4(5) 14_655 .
N1 Co1 O1W 175.1(5) . .
O8 Co1 O1W 93.4(4) 14_655 14_655
O8 Co1 O1W 90.8(4) . 14_655
N1 Co1 O1W 175.1(5) 14_655 14_655
N1 Co1 O1W 90.4(5) . 14_655
O1W Co1 O1W 85.1(6) . 14_655
O22 P1 O22 112(2) . 2_765
O22 P1 O5 107.0(5) . .
O22 P1 O5 107.0(4) 2_765 .
O22 P1 O5 107.0(4) . 2_765
O22 P1 O5 107.0(5) 2_765 2_765
O5 P1 O5 117.3(12) . 2_765
O22 P1 P2 81.4(4) . .
O22 P1 P2 81.4(4) 2_765 .
O5 P1 P2 46.7(5) . .
O5 P1 P2 164.1(9) 2_765 .
O22 P1 P2 81.4(4) . 2_765
O22 P1 P2 81.4(4) 2_765 2_765
O5 P1 P2 164.1(9) . 2_765
O5 P1 P2 46.7(5) 2_765 2_765
P2 P1 P2 149.2(9) . 2_765
O22 P1 K1 81.2(10) 2_765 .
O5 P1 K1 118.0(5) . .
O5 P1 K1 118.0(5) 2_765 .
P2 P1 K1 76.1(4) . .
P2 P1 K1 76.1(4) 2_765 .
O22 P1 K1 81.2(10) . 17_766
O5 P1 K1 118.0(5) . 17_766
O5 P1 K1 118.0(5) 2_765 17_766
P2 P1 K1 76.1(4) . 17_766
P2 P1 K1 76.1(4) 2_765 17_766
K1 P1 K1 50.9(3) . 17_766
O23 P2 O23 113.5(12) . 20_755
O23 P2 O5 106.9(7) . .
O23 P2 O5 106.9(7) 20_755 .
O23 P2 O11 104.2(7) . .
O23 P2 O11 104.2(7) 20_755 .
O5 P2 O11 121.5(8) . .
O23 P2 P1 79.7(7) . .
O23 P2 P1 79.7(7) 20_755 .
O5 P2 P1 51.0(6) . .
O11 P2 P1 172.5(8) . .
O23 P2 P3 78.9(7) . .
O23 P2 P3 78.9(7) 20_755 .
O5 P2 P3 168.6(7) . .
O11 P2 P3 47.1(5) . .
P1 P2 P3 140.4(6) . .
O24 P3 O24 107.2(12) . 20_755
O24 P3 O15 108.8(7) . .
O24 P3 O15 108.8(7) 20_755 .
O24 P3 O11 106.4(8) . .
O24 P3 O11 106.4(8) 20_755 .
O15 P3 O11 118.7(8) . .
O24 P3 P3 80.8(7) . 18_556
O24 P3 P3 80.8(7) 20_755 18_556
O15 P3 P3 48.5(5) . 18_556
O11 P3 P3 167.2(5) . 18_556
O24 P3 P2 78.7(7) . .
O24 P3 P2 78.7(7) 20_755 .
O15 P3 P2 166.4(7) . .
O11 P3 P2 47.7(5) . .
P3 P3 P2 145.0(3) 18_556 .
W1 O1 W1 155.4(7) . 19_565
W1 O2 W1 119.1(5) . 20_755
W1 O4 W5 145.3(5) . .
W1 O4 W6 144.5(5) . .
W5 O4 W6 58.9(2) . .
P2 O5 P1 82.3(8) . .
P2 O5 W1 121.3(5) . 20_755
P1 O5 W1 121.5(5) . 20_755
P2 O5 W1 121.3(5) . .
P1 O5 W1 121.5(5) . .
W1 O5 W1 92.5(4) 20_755 .
W2 O6 W1 153.7(5) . .
W2 O7 W2 117.2(6) . 20_755
W2 O8 Co1 149.2(5) . .
W3 O9 W2 156.4(5) . .
W2 O10 W5 144.6(4) . .
W2 O10 W4 146.9(4) . .
W5 O10 W4 61.1(2) . .
P3 O11 P2 85.1(7) . .
P3 O11 W2 120.6(4) . 20_755
P2 O11 W2 118.2(5) . 20_755
P3 O11 W2 120.6(4) . .
P2 O11 W2 118.2(5) . .
W2 O11 W2 96.3(5) 20_755 .
W3 O12 W3 117.3(7) 3_756 .
W3 O14 W4 147.0(4) . .
W3 O14 W4 147.0(4) . 18_556
W4 O14 W4 56.2(3) . 18_556
P3 O15 P3 82.9(10) . 18_556
P3 O15 W3 121.14(19) . 3_756
P3 O15 W3 121.14(19) 18_556 3_756
P3 O15 W3 121.14(19) . .
P3 O15 W3 121.14(19) 18_556 .
W3 O15 W3 92.7(5) 3_756 .
W4 O19 O20 129(2) . .
W4 O19 O19 94.2(15) . 18_556
O20 O19 O19 136.3(11) . 18_556
W4 O19 W5 99.6(17) . .
O19 O19 W5 165.2(5) 18_556 .
W4 O19 W4 73.7(15) . 18_556
O20 O19 W4 156.2(14) . 18_556
W5 O19 W4 171.4(11) . 18_556
W4 O19 K1 130.6(16) . .
O20 O19 K1 71.7(10) . .
O19 O19 K1 73.4(3) 18_556 .
W5 O19 K1 93.4(6) . .
W4 O19 K1 87.3(6) 18_556 .
W5 O20 O19 107.8(16) . .
W5 O20 O21 95.8(15) . .
O19 O20 O21 156.3(18) . .
W5 O20 W4 90.6(11) . .
O21 O20 W4 172.2(14) . .
W5 O20 W6 74.2(10) . .
O19 O20 W6 176.9(14) . .
W4 O20 W6 164.0(10) . .
W5 O20 K1 135.5(11) . .
O19 O20 K1 83.9(10) . .
O21 O20 K1 77.8(10) . .
W4 O20 K1 94.6(6) . .
W6 O20 K1 93.0(5) . .
P1 O22 O23 97.6(10) . .
P1 O22 O23 97.6(10) . 19_565
O23 O22 O23 152.5(19) . 19_565
P1 O22 W6 130.6(14) . .
O23 O22 W6 93.6(10) . .
O23 O22 W6 93.6(10) 19_565 .
P1 O22 K1 132.8(14) . .
O23 O22 K1 76.4(10) . .
O23 O22 K1 76.4(10) 19_565 .
W6 O22 K1 96.5(8) . .
P2 O23 O22 101.3(12) . .
P2 O23 O24 99.7(10) . .
O22 O23 O24 137.1(13) . .
P2 O23 W5 133.9(9) . .
O22 O23 W5 95.0(11) . .
O24 O23 W5 96.7(8) . .
P2 O23 K1 131.6(9) . .
O22 O23 K1 69.1(9) . .
O24 O23 K1 69.0(7) . .
W5 O23 K1 94.5(5) . .
P3 O24 O24 99.2(7) . 18_556
P3 O24 O23 102.6(10) . .
O24 O24 O23 146.5(7) 18_556 .
P3 O24 W4 131.2(9) . .
O24 O24 W4 94.1(4) 18_556 .
O23 O24 W4 90.4(7) . .
P3 O24 K1 136.7(9) . .
O24 O24 K1 73.2(3) 18_556 .
O23 O24 K1 73.5(7) . .
W4 O24 K1 92.1(5) . .
C1 N1 C2 105.1(12) . .
C1 N1 Co1 125.3(10) . .
C2 N1 Co1 128.7(9) . .
C1 N2 C5 125.2(12) . .
C1 N2 C3 103.5(12) . .
C5 N2 C3 130.8(13) . .
N2 C1 N1 116.8(12) . .
C3 C2 N1 104.8(13) . .
C2 C3 N2 109.7(15) . .
C5 C4 C5 119(2) . 20_655
N2 C5 C4 119.2(14) . .
N2 C5 C6 121.7(12) . .
C4 C5 C6 119.1(13) . .
C7 C6 C5 121.4(14) . .
C6 C7 C6 119(2) 20_655 .
W6 O21 O20 112.5(11) . .
W6 O21 O20 112.5(11) . 19_565
O20 O21 O20 135(2) . 19_565
W6 O21 W5 83.2(8) . .
O20 O21 W5 163.9(18) 19_565 .
W6 O21 W5 83.2(8) . 19_565
O20 O21 W5 163.9(18) . 19_565
W5 O21 W5 166.1(15) . 19_565
W6 O21 K1 136(2) . .
O20 O21 K1 72.5(11) . .
O20 O21 K1 72.5(11) 19_565 .
W5 O21 K1 94.0(7) . .
W5 O21 K1 94.0(7) 19_565 .
O2W K1 O22 81.4(5) . .
O2W K1 O22 81.4(5) 17_766 .
O2W K1 O22 81.4(5) . 18_556
O2W K1 O22 81.4(5) 17_766 18_556
O22 K1 O22 162.7(11) . 18_556
O2W K1 O24 79.7(4) . 18_556
O2W K1 O24 79.7(4) 17_766 18_556
O22 K1 O24 105.0(3) . 18_556
O22 K1 O24 71.8(3) 18_556 18_556
O2W K1 O24 79.7(4) . .
O2W K1 O24 79.7(4) 17_766 .
O22 K1 O24 71.8(3) . .
O22 K1 O24 105.0(3) 18_556 .
O24 K1 O24 33.6(6) 18_556 .
O2W K1 O24 79.7(4) . 19_565
O2W K1 O24 79.7(4) 17_766 19_565
O22 K1 O24 71.8(3) . 19_565
O22 K1 O24 105.0(3) 18_556 19_565
O24 K1 O24 159.4(7) 18_556 19_565
O24 K1 O24 140.3(6) . 19_565
O2W K1 O24 79.7(4) . 4_566
O2W K1 O24 79.7(4) 17_766 4_566
O22 K1 O24 105.0(3) . 4_566
O22 K1 O24 71.8(3) 18_556 4_566
O24 K1 O24 140.3(6) 18_556 4_566
O24 K1 O24 159.4(7) . 4_566
O24 K1 O24 33.6(6) 19_565 4_566
O2W K1 O23 81.7(4) . 18_556
O2W K1 O23 81.7(4) 17_766 18_556
O22 K1 O23 141.3(4) . 18_556
O22 K1 O23 34.5(3) 18_556 18_556
O24 K1 O23 37.5(4) 18_556 18_556
O24 K1 O23 71.1(4) . 18_556
O24 K1 O23 137.8(5) 19_565 18_556
O24 K1 O23 105.8(4) 4_566 18_556
O2W K1 O23 81.7(4) . 19_565
O2W K1 O23 81.7(4) 17_766 19_565
O22 K1 O23 34.5(3) . 19_565
O22 K1 O23 141.3(4) 18_556 19_565
O24 K1 O23 137.8(5) 18_556 19_565
O24 K1 O23 105.8(4) . 19_565
O24 K1 O23 37.5(4) 19_565 19_565
O24 K1 O23 71.1(4) 4_566 19_565
O23 K1 O23 163.3(7) 18_556 19_565
O2W K1 O23 81.7(4) . .
O2W K1 O23 81.7(4) 17_766 .
O22 K1 O23 34.5(3) . .
O22 K1 O23 141.3(4) 18_556 .
O24 K1 O23 71.1(4) 18_556 .
O24 K1 O23 37.5(4) . .
O24 K1 O23 105.8(4) 19_565 .
O24 K1 O23 137.8(5) 4_566 .
O23 K1 O23 108.5(6) 18_556 .
O23 K1 O23 69.0(6) 19_565 .
O2W K1 O23 81.7(4) . 4_566
O2W K1 O23 81.7(4) 17_766 4_566
O22 K1 O23 141.3(4) . 4_566
O22 K1 O23 34.5(3) 18_556 4_566
O24 K1 O23 105.8(4) 18_556 4_566
O24 K1 O23 137.8(5) . 4_566
O24 K1 O23 71.1(4) 19_565 4_566
O24 K1 O23 37.5(4) 4_566 4_566
O23 K1 O23 69.0(6) 18_556 4_566
O23 K1 O23 108.5(6) 19_565 4_566
O23 K1 O23 163.3(7) . 4_566
K1 O2W O2W 180.000(15) . 17_766
K1 O2W K1 180.000(1) . 17_766
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
W1 O3 1.693(8) .
W1 O4 1.879(8) .
W1 O2 1.924(5) .
W1 O1 1.937(3) .
W1 O6 1.986(9) .
W1 O5 2.295(8) .
W2 O8 1.733(7) .
W2 O10 1.853(7) .
W2 O6 1.904(9) .
W2 O7 1.929(7) .
W2 O9 1.941(9) .
W2 O11 2.210(8) .
W3 O13 1.681(11) .
W3 O14 1.850(11) .
W3 O9 1.897(9) .
W3 O9 1.897(9) 18_556
W3 O12 1.955(7) .
W3 O15 2.307(10) .
W4 O19 0.686(17) .
W4 O18 1.788(18) .
W4 O20 1.799(16) .
W4 W4 1.876(2) 18_556
W4 O19 1.949(18) 18_556
W4 O14 1.990(10) .
W4 O10 2.011(8) .
W4 W5 2.0319(14) .
W4 O24 2.278(14) .
W4 K1 3.584(5) .
W5 O20 0.924(16) .
W5 O17 1.737(16) .
W5 O19 1.802(18) .
W5 O21 1.875(3) .
W5 W6 1.9480(10) .
W5 O4 1.965(8) .
W5 O10 1.985(7) .
W5 O23 2.224(14) .
W5 K1 3.676(5) .
W6 O21 0.79(3) .
W6 O16 1.68(2) .
W6 W5 1.9480(10) 19_565
W6 O20 1.986(16) .
W6 O20 1.986(16) 19_565
W6 O4 1.994(8) .
W6 O4 1.994(8) 19_565
W6 O22 2.22(2) .
W6 K1 3.649(5) .
Co1 O8 2.094(7) 14_655
Co1 O8 2.094(7) .
Co1 N1 2.103(12) 14_655
Co1 N1 2.103(12) .
Co1 O1W 2.133(11) .
Co1 O1W 2.133(11) 14_655
P1 O22 1.52(2) .
P1 O22 1.52(2) 2_765
P1 O5 1.650(14) .
P1 O5 1.650(14) 2_765
P1 P2 2.103(9) .
P1 P2 2.103(9) 2_765
P1 K1 3.850(14) .
P1 K1 3.850(14) 17_766
P2 O23 1.501(15) .
P2 O23 1.501(15) 20_755
P2 O5 1.546(15) .
P2 O11 1.728(15) .
P2 P3 2.327(13) .
P3 O24 1.461(14) .
P3 O24 1.461(15) 20_755
P3 O15 1.527(14) .
P3 O11 1.712(16) .
P3 P3 2.02(2) 18_556
O1 W1 1.937(3) 19_565
O2 W1 1.924(5) 20_755
O5 W1 2.295(8) 20_755
O7 W2 1.929(7) 20_755
O11 W2 2.210(8) 20_755
O12 W3 1.955(7) 3_756
O14 W4 1.990(10) 18_556
O15 P3 1.527(14) 18_556
O15 W3 2.307(10) 3_756
O19 O20 1.29(2) .
O19 O19 1.78(4) 18_556
O19 W4 1.949(18) 18_556
O19 K1 3.100(18) .
O20 O21 1.541(19) .
O20 K1 2.959(17) .
O22 O23 1.608(16) .
O22 O23 1.608(16) 19_565
O22 K1 2.65(2) .
O23 O24 1.75(2) .
O23 K1 2.759(14) .
O24 O24 1.55(3) 18_556
O24 K1 2.686(14) .
N1 C1 1.303(17) .
N1 C2 1.41(2) .
N2 C1 1.291(18) .
N2 C5 1.376(17) .
N2 C3 1.385(19) .
C2 C3 1.38(2) .
C4 C5 1.378(17) .
C4 C5 1.378(17) 20_655
C5 C6 1.41(2) .
C6 C7 1.343(17) .
C7 C6 1.343(17) 20_655
O21 O20 1.541(19) 19_565
O21 W5 1.875(3) 19_565
O21 K1 3.03(3) .
K1 O2W 0.76(4) .
K1 O2W 2.55(4) 17_766
K1 O22 2.65(2) 18_556
K1 O24 2.686(14) 18_556
K1 O24 2.686(14) 19_565
K1 O24 2.686(14) 4_566
K1 O23 2.759(14) 18_556
K1 O23 2.759(14) 19_565
K1 O23 2.759(14) 4_566
O2W O2W 1.79(8) 17_766
O2W K1 2.55(4) 17_766
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 0.372 0.000 -0.004 2640 2372 ' '
2 0.250 0.250 0.250 23 18 ' '
3 0.750 0.250 0.250 23 19 ' '
4 0.250 0.250 0.750 23 19 ' '
5 0.750 0.250 0.750 23 18 ' '
6 -0.009 0.500 0.068 2640 2372 ' '
7 0.250 0.750 0.250 23 19 ' '
8 0.750 0.750 0.250 23 18 ' '
9 0.250 0.750 0.750 23 18 ' '
10 0.750 0.750 0.750 23 19 ' '
