#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:53:20 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179429 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/26/4332686.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4332686
loop_
_publ_author_name
'Uchida, Sayaka'
'Kawamoto, Ryosuke'
'Mizuno, Noritaka'
_publ_section_title
;
 Recognition of Small Polar Molecules with an Ionic Crystal of
 α-Keggin-Type Polyoxometalate with a Macrocation
;
_journal_issue                   13
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5136
_journal_page_last               5144
_journal_paper_doi               10.1021/ic060684x
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C6 H36 Cr3 K3 O68 Si W12'
_chemical_formula_weight         3703.94
_chemical_name_common
;           
Tripotassium triaquahexaformatooxotrichromium 
alpha-dodecatungstosilicate dodecahydrate 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.73(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   27.258(4)
_cell_length_b                   15.764(6)
_cell_length_c                   17.285(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17.515
_cell_measurement_theta_min      17.120
_cell_volume                     7245(3)
_computing_cell_refinement
;
MSC/AFC Diffractometer Control Softaware (Molecular Structure 
Corporation, 1993)
;
_computing_data_collection
;
MSC/AFC Diffractometer Control Softaware (Molecular Structure 
Corporation, 1993)
;
_computing_data_reduction
;
teXsan (Molecular Structure Corporation, 1995)
;
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 3
_diffrn_measured_fraction_theta_full 0.499
_diffrn_measured_fraction_theta_max 0.499
_diffrn_measurement_device_type
;
RIGAKU AFC-5R automated four-circle diffractometer
;
_diffrn_measurement_method       ω--2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1152
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            10885
_diffrn_reflns_theta_full        29.97
_diffrn_reflns_theta_max         29.97
_diffrn_reflns_theta_min         2.56
_diffrn_standards_decay_%        2.9
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    19.694
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4545
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
teXsan (Molecular Structure Corporation, 1995)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    3.396
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             6588
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.806
_refine_diff_density_min         -2.794
_refine_diff_density_rms         0.451
_refine_ls_extinction_coef       0.000144(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     449
_refine_ls_number_reflns         10885
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.1451
_refine_ls_R_factor_gt           0.0590
_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)+(0.0539P)²+0.2450P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.1446
_refine_ls_wR_factor_ref         0.1733
_reflns_number_gt                6014
_reflns_number_total             10885
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ic060684xsup2.cif
_cod_data_source_block           c:\shelx\sx97\mizu01
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'psiscan' changed to
'psi-scan' 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 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               4332686
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z'
'-x, -y, -z'
'-x, y, -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_calc_flag
_atom_site_refinement_flags
W1 W 0.35752(2) 0.27623(4) 0.17773(5) 0.02765(17) Uani 1 d .
W2 W 0.46549(2) 0.38293(4) 0.18677(4) 0.02364(16) Uani 1 d .
W3 W 0.41105(3) 0.38303(5) 0.34320(4) 0.02911(17) Uani 1 d .
W4 W 0.23907(2) 0.39342(4) 0.16714(4) 0.02560(16) Uani 1 d .
W5 W 0.29231(4) 0.5000 0.33342(6) 0.0264(2) Uani 1 d S
W6 W 0.29901(3) 0.39337(5) -0.00473(4) 0.03041(18) Uani 1 d .
W7 W 0.40677(4) 0.5000 0.00469(6) 0.0299(2) Uani 1 d S
Cr1 Cr 0.32927(10) 0.39531(17) 0.64259(16) 0.0270(6) Uani 1 d .
Cr2 Cr 0.22379(14) 0.5000 0.6316(3) 0.0299(9) Uani 1 d S
Si1 Si 0.3537(2) 0.5000 0.1737(3) 0.0158(11) Uani 1 d S
K1 K 0.38687(16) 0.2878(3) -0.1579(3) 0.0513(12) Uani 1 d .
K2 K 0.1720(3) 0.5000 -0.1808(5) 0.065(2) Uani 1 d S
O1 O 0.3468(5) 0.1713(8) 0.1675(9) 0.044(3) Uani 1 d .
O2 O 0.5225(4) 0.3428(8) 0.1799(7) 0.034(3) Uani 1 d .
O3 O 0.4348(5) 0.3438(9) 0.4352(7) 0.043(3) Uani 1 d .
O4 O 0.2047(6) 0.5000 0.1473(10) 0.026(4) Uani 1 d S
O5 O 0.2752(7) 0.5000 0.4209(11) 0.044(5) Uani 1 d S
O6 O 0.2679(5) 0.3251(11) -0.0751(9) 0.057(4) Uani 1 d .
O7 O 0.4472(7) 0.5000 -0.0585(10) 0.044(5) Uani 1 d S
O8 O 0.4261(4) 0.2810(7) 0.1656(7) 0.029(3) Uani 1 d .
O9 O 0.3834(5) 0.2827(8) 0.2915(7) 0.034(3) Uani 1 d .
O10 O 0.2947(4) 0.3172(7) 0.1927(7) 0.027(3) Uani 1 d .
O11 O 0.3366(4) 0.3194(8) 0.0723(7) 0.033(3) Uani 1 d .
O12 O 0.4690(4) 0.3666(7) 0.2978(6) 0.024(2) Uani 1 d .
O13 O 0.4372(4) 0.4179(8) 0.0797(6) 0.027(3) Uani 1 d .
O14 O 0.4804(6) 0.5000 0.2073(11) 0.032(4) Uani 1 d S
O15 O 0.3453(4) 0.4190(8) 0.3488(7) 0.027(2) Uani 1 d .
O16 O 0.4288(6) 0.5000 0.3524(10) 0.031(4) Uani 1 d S
O17 O 0.2462(4) 0.4146(8) 0.2788(7) 0.028(3) Uani 1 d .
O18 O 0.2538(4) 0.4005(7) 0.0650(7) 0.029(3) Uani 1 d .
O19 O 0.1898(4) 0.3260(9) 0.1534(9) 0.043(3) Uani 1 d .
O20 O 0.3584(4) 0.4158(8) -0.0450(6) 0.034(3) Uani 1 d .
O21 O 0.2737(6) 0.5000 -0.0500(10) 0.035(4) Uani 1 d S
O22 O 0.3858(4) 0.4153(7) 0.2080(6) 0.024(2) Uani 1 d .
O23 O 0.2998(5) 0.5000 0.1994(9) 0.020(3) Uani 1 d S
O24 O 0.3439(5) 0.5000 0.0770(8) 0.016(3) Uani 1 d S
O31 O 0.2940(5) 0.5000 0.6411(9) 0.021(3) Uani 1 d S
O41 O 0.3676(5) 0.2858(8) 0.6502(9) 0.045(4) Uani 1 d .
O42 O 0.1481(6) 0.5000 0.6270(14) 0.051(6) Uani 1 d S
O51 O 0.2951(5) 0.3399(9) 0.7202(8) 0.044(3) Uani 1 d .
O52 O 0.2254(4) 0.4130(9) 0.7142(8) 0.040(3) Uani 1 d .
C51 C 0.2542(8) 0.3555(15) 0.7387(13) 0.046(5) Uani 1 d .
O61 O 0.2812(5) 0.3450(9) 0.5494(8) 0.042(3) Uani 1 d .
O62 O 0.2090(5) 0.4130(9) 0.5470(8) 0.044(3) Uani 1 d .
C61 C 0.2370(9) 0.3631(14) 0.5214(15) 0.053(6) Uani 1 d .
O71 O 0.3722(5) 0.4296(9) 0.5680(8) 0.042(3) Uani 1 d .
C71 C 0.3839(13) 0.5000 0.5475(18) 0.046(7) Uani 1 d S
O81 O 0.3810(5) 0.4283(10) 0.7344(8) 0.047(4) Uani 1 d .
C81 C 0.3980(8) 0.5000 0.7627(15) 0.034(6) Uani 1 d S
OW1 O 0.4511(5) 0.2760(10) 0.5942(9) 0.054(4) Uani 1 d .
OW2 O 0.1288(11) 0.5000 0.4210(16) 0.084(9) Uani 1 d S
OW3 O 0.3413(6) 0.1268(11) 0.6687(11) 0.070(5) Uani 1 d .
OW4 O 0.1509(13) 0.5000 -0.025(2) 0.17(2) Uani 1 d S
OW5 O 0.4245(10) 0.1319(16) -0.1899(16) 0.124(9) Uani 1 d .
OW6 O 0.0995(12) 0.361(2) 0.585(3) 0.31(3) Uani 1 d .
OW7 O 0.4415(12) 0.250(2) -0.0094(13) 0.194(18) Uani 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 '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'
Si Si 0.0817 0.0704 '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'
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'
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 W1 O10 102.0(6) . .
O1 W1 O11 104.0(6) . .
O10 W1 O11 85.5(5) . .
O1 W1 O8 100.2(6) . .
O10 W1 O8 157.8(5) . .
O11 W1 O8 88.5(5) . .
O1 W1 O9 100.1(6) . .
O10 W1 O9 88.9(5) . .
O11 W1 O9 156.0(5) . .
O8 W1 O9 87.9(5) . .
O1 W1 O22 169.7(5) . .
O10 W1 O22 85.1(4) . .
O11 W1 O22 83.9(4) . .
O8 W1 O22 73.0(4) . .
O9 W1 O22 72.3(4) . .
O2 W2 O14 102.2(6) . .
O2 W2 O12 100.0(5) . .
O14 W2 O12 89.0(6) . .
O2 W2 O8 99.0(5) . .
O14 W2 O8 158.7(6) . .
O12 W2 O8 88.9(5) . .
O2 W2 O13 102.6(5) . .
O14 W2 O13 85.7(6) . .
O12 W2 O13 157.4(4) . .
O8 W2 O13 88.1(5) . .
O2 W2 O22 169.7(5) . .
O14 W2 O22 85.8(5) . .
O12 W2 O22 73.5(4) . .
O8 W2 O22 73.3(4) . .
O13 W2 O22 84.2(4) . .
O3 W3 O9 99.7(6) . .
O3 W3 O15 103.3(5) . .
O9 W3 O15 89.5(5) . .
O3 W3 O16 103.8(7) . .
O9 W3 O16 156.5(6) . .
O15 W3 O16 86.1(6) . .
O3 W3 O12 98.9(5) . .
O9 W3 O12 88.4(5) . .
O15 W3 O12 157.7(5) . .
O16 W3 O12 87.0(6) . .
O3 W3 O22 169.2(5) . .
O9 W3 O22 73.2(5) . .
O15 W3 O22 85.0(4) . .
O16 W3 O22 83.5(6) . .
O12 W3 O22 73.1(4) . .
O19 W4 O18 103.4(6) . .
O19 W4 O10 101.6(6) . .
O18 W4 O10 86.1(5) . .
O19 W4 O4 100.7(6) . .
O18 W4 O4 88.7(6) . .
O10 W4 O4 157.7(5) . .
O19 W4 O17 98.7(6) . .
O18 W4 O17 157.9(5) . .
O10 W4 O17 88.7(5) . .
O4 W4 O17 88.0(6) . .
O19 W4 O23 170.3(6) . .
O18 W4 O23 84.0(5) . .
O10 W4 O23 85.0(4) . .
O4 W4 O23 72.8(5) . .
O17 W4 O23 74.2(5) . .
O5 W5 O15 103.2(6) . 2_565
O5 W5 O15 103.2(6) . .
O15 W5 O15 84.3(7) 2_565 .
O5 W5 O17 99.2(6) . .
O15 W5 O17 157.6(5) 2_565 .
O15 W5 O17 89.6(5) . .
O5 W5 O17 99.2(6) . 2_565
O15 W5 O17 89.6(5) 2_565 2_565
O15 W5 O17 157.6(5) . 2_565
O17 W5 O17 87.9(7) . 2_565
O5 W5 O23 169.1(8) . .
O15 W5 O23 84.8(4) 2_565 .
O15 W5 O23 84.8(4) . .
O17 W5 O23 73.2(4) . .
O17 W5 O23 73.2(4) 2_565 .
O6 W6 O11 102.7(7) . .
O6 W6 O18 101.5(6) . .
O11 W6 O18 85.3(5) . .
O6 W6 O21 100.6(7) . .
O11 W6 O21 156.6(5) . .
O18 W6 O21 88.9(6) . .
O6 W6 O20 100.6(6) . .
O11 W6 O20 89.9(5) . .
O18 W6 O20 157.9(5) . .
O21 W6 O20 87.0(7) . .
O6 W6 O24 171.7(6) . .
O11 W6 O24 83.6(4) . .
O18 W6 O24 84.3(5) . .
O21 W6 O24 73.3(5) . .
O20 W6 O24 73.7(5) . .
O7 W7 O13 101.0(5) . 2_565
O7 W7 O13 101.0(5) . .
O13 W7 O13 86.5(6) 2_565 .
O7 W7 O20 100.8(5) . .
O13 W7 O20 158.2(5) 2_565 .
O13 W7 O20 89.3(5) . .
O7 W7 O20 100.8(5) . 2_565
O13 W7 O20 89.3(5) 2_565 2_565
O13 W7 O20 158.2(5) . 2_565
O20 W7 O20 86.7(7) . 2_565
O7 W7 O24 173.0(7) . .
O13 W7 O24 84.0(4) 2_565 .
O13 W7 O24 84.0(4) . .
O20 W7 O24 74.2(4) . .
O20 W7 O24 74.2(4) 2_565 .
O31 Cr1 O81 93.0(6) . .
O31 Cr1 O51 94.5(6) . .
O81 Cr1 O51 86.0(6) . .
O31 Cr1 O71 97.0(6) . .
O81 Cr1 O71 91.8(6) . .
O51 Cr1 O71 168.3(6) . .
O31 Cr1 O61 95.4(6) . .
O81 Cr1 O61 171.6(6) . .
O51 Cr1 O61 92.7(6) . .
O71 Cr1 O61 87.7(6) . .
O31 Cr1 O41 177.1(7) . .
O81 Cr1 O41 84.4(6) . .
O51 Cr1 O41 83.9(6) . .
O71 Cr1 O41 84.5(6) . .
O61 Cr1 O41 87.2(6) . .
O31 Cr1 K1 119.9(5) . 1_556
O81 Cr1 K1 46.3(4) . 1_556
O51 Cr1 K1 50.6(4) . 1_556
O71 Cr1 K1 121.0(4) . 1_556
O61 Cr1 K1 127.7(4) . 1_556
O41 Cr1 K1 57.3(4) . 1_556
O31 Cr2 O52 94.4(5) . 2_565
O31 Cr2 O52 94.4(5) . .
O52 Cr2 O52 88.1(9) 2_565 .
O31 Cr2 O62 95.8(5) . .
O52 Cr2 O62 169.8(6) 2_565 .
O52 Cr2 O62 91.2(6) . .
O31 Cr2 O62 95.8(5) . 2_565
O52 Cr2 O62 91.2(6) 2_565 2_565
O52 Cr2 O62 169.8(6) . 2_565
O62 Cr2 O62 87.7(9) . 2_565
O31 Cr2 O42 177.3(8) . .
O52 Cr2 O42 83.7(6) 2_565 .
O52 Cr2 O42 83.7(6) . .
O62 Cr2 O42 86.1(6) . .
O62 Cr2 O42 86.1(6) 2_565 .
O31 Cr2 K2 119.0(5) . 1_556
O52 Cr2 K2 48.6(4) 2_565 1_556
O52 Cr2 K2 48.6(4) . 1_556
O62 Cr2 K2 125.1(4) . 1_556
O62 Cr2 K2 125.1(4) 2_565 1_556
O42 Cr2 K2 58.3(7) . 1_556
O23 Si1 O24 109.0(8) . .
O23 Si1 O22 110.2(5) . 2_565
O24 Si1 O22 109.0(5) . 2_565
O23 Si1 O22 110.2(5) . .
O24 Si1 O22 109.0(5) . .
O22 Si1 O22 109.6(8) 2_565 .
O2 K1 OW7 83.0(9) 6_655 .
O2 K1 OW5 82.4(7) 6_655 .
OW7 K1 OW5 81.0(8) . .
O2 K1 O19 157.6(5) 6_655 7
OW7 K1 O19 95.2(9) . 7
OW5 K1 O19 75.3(7) . 7
O2 K1 O81 65.6(4) 6_655 1_554
OW7 K1 O81 135.8(9) . 1_554
OW5 K1 O81 121.7(7) . 1_554
O19 K1 O81 125.6(4) 7 1_554
O2 K1 O51 117.1(4) 6_655 1_554
OW7 K1 O51 156.0(7) . 1_554
OW5 K1 O51 113.0(6) . 1_554
O19 K1 O51 71.3(4) 7 1_554
O81 K1 O51 54.3(4) 1_554 1_554
O2 K1 O20 104.3(4) 6_655 .
OW7 K1 O20 72.8(6) . .
OW5 K1 O20 151.7(6) . .
O19 K1 O20 96.4(4) 7 .
O81 K1 O20 85.3(4) 1_554 .
O51 K1 O20 88.7(4) 1_554 .
O2 K1 O41 78.9(4) 6_655 1_554
OW7 K1 O41 152.9(6) . 1_554
OW5 K1 O41 76.8(6) . 1_554
O19 K1 O41 94.0(4) 7 1_554
O81 K1 O41 51.1(4) 1_554 1_554
O51 K1 O41 50.5(3) 1_554 1_554
O20 K1 O41 131.3(4) . 1_554
O2 K1 Cr1 86.5(3) 6_655 1_554
OW7 K1 Cr1 165.1(9) . 1_554
OW5 K1 Cr1 108.0(6) . 1_554
O19 K1 Cr1 98.6(3) 7 1_554
O81 K1 Cr1 29.3(3) 1_554 1_554
O51 K1 Cr1 30.8(2) 1_554 1_554
O20 K1 Cr1 99.9(3) . 1_554
O41 K1 Cr1 31.4(2) 1_554 1_554
O2 K1 OW3 104.1(4) 6_655 1_554
OW7 K1 OW3 126.3(8) . 1_554
OW5 K1 OW3 48.7(6) . 1_554
O19 K1 OW3 59.2(4) 7 1_554
O81 K1 OW3 92.4(4) 1_554 1_554
O51 K1 OW3 64.3(4) 1_554 1_554
O20 K1 OW3 147.5(4) . 1_554
O41 K1 OW3 42.1(3) 1_554 1_554
Cr1 K1 OW3 66.6(3) 1_554 1_554
O1 K2 O1 154.7(6) 7 8
O1 K2 OW4 81.0(4) 7 .
O1 K2 OW4 81.0(4) 8 .
O1 K2 O52 73.7(4) 7 1_554
O1 K2 O52 129.8(4) 8 1_554
OW4 K2 O52 144.6(5) . 1_554
O1 K2 O52 129.8(4) 7 2_564
O1 K2 O52 73.7(4) 8 2_564
OW4 K2 O52 144.6(5) . 2_564
O52 K2 O52 56.3(5) 1_554 2_564
O1 K2 O21 95.2(4) 7 .
O1 K2 O21 95.2(4) 8 .
OW4 K2 O21 69.8(8) . .
O52 K2 O21 88.1(4) 1_554 .
O52 K2 O21 88.1(4) 2_564 .
O1 K2 O42 94.9(4) 7 1_554
O1 K2 O42 94.9(4) 8 1_554
OW4 K2 O42 157.4(8) . 1_554
O52 K2 O42 51.4(4) 1_554 1_554
O52 K2 O42 51.4(4) 2_564 1_554
O21 K2 O42 132.7(5) . 1_554
O1 K2 Cr2 100.4(3) 7 1_554
O1 K2 Cr2 100.4(3) 8 1_554
OW4 K2 Cr2 170.1(7) . 1_554
O52 K2 Cr2 30.6(2) 1_554 1_554
O52 K2 Cr2 30.6(2) 2_564 1_554
O21 K2 Cr2 100.2(4) . 1_554
O42 K2 Cr2 32.5(3) 1_554 1_554
O1 K2 OW6 64.0(5) 7 1_554
O1 K2 OW6 118.7(5) 8 1_554
OW4 K2 OW6 133.0(8) . 1_554
O52 K2 OW6 53.8(6) 1_554 1_554
O52 K2 OW6 81.6(6) 2_564 1_554
O21 K2 OW6 139.5(5) . 1_554
O42 K2 OW6 32.4(5) 1_554 1_554
Cr2 K2 OW6 54.9(6) 1_554 1_554
O1 K2 OW6 118.7(5) 7 2_564
O1 K2 OW6 64.0(5) 8 2_564
OW4 K2 OW6 133.0(8) . 2_564
O52 K2 OW6 81.6(6) 1_554 2_564
O52 K2 OW6 53.8(6) 2_564 2_564
O21 K2 OW6 139.5(5) . 2_564
O42 K2 OW6 32.4(5) 1_554 2_564
Cr2 K2 OW6 54.9(6) 1_554 2_564
OW6 K2 OW6 56.2(8) 1_554 2_564
W1 O1 K2 169.0(8) . 7
W2 O2 K1 175.0(7) . 6_655
W3 O3 OW1 166.7(8) . .
W4 O4 W4 122.4(8) 2_565 .
W4 O4 OW4 106.8(6) 2_565 .
W4 O4 OW4 106.8(6) . .
W2 O8 W1 121.8(6) . .
W3 O9 W1 122.8(6) . .
W3 O9 OW6 107.8(9) . 7_556
W1 O9 OW6 128.9(10) . 7_556
W1 O10 W4 151.1(7) . .
W6 O11 W1 153.1(6) . .
W2 O12 W3 121.6(5) . .
W2 O12 OW1 124.9(5) . 6_656
W3 O12 OW1 111.6(5) . 6_656
W7 O13 W2 151.5(6) . .
W7 O13 OW7 107.8(6) . .
W2 O13 OW7 100.6(6) . .
W2 O14 W2 151.0(9) . 2_565
W3 O15 W5 152.6(7) . .
W3 O16 W3 151.2(10) . 2_565
W4 O17 W5 121.3(6) . .
W4 O17 OW3 112.2(6) . 7_556
W5 O17 OW3 120.6(6) . 7_556
W4 O18 W6 152.0(7) . .
W4 O19 K1 170.5(8) . 7
W6 O20 W7 120.6(5) . .
W6 O20 K1 117.7(5) . .
W7 O20 K1 119.9(5) . .
W6 O21 W6 122.4(8) 2_565 .
W6 O21 K2 118.1(4) 2_565 .
W6 O21 K2 118.1(4) . .
Si1 O22 W2 124.3(6) . .
Si1 O22 W3 123.7(6) . .
W2 O22 W3 91.7(4) . .
Si1 O22 W1 124.0(6) . .
W2 O22 W1 91.9(4) . .
W3 O22 W1 91.7(4) . .
Si1 O23 W4 124.7(5) . .
Si1 O23 W4 124.7(5) . 2_565
W4 O23 W4 91.8(5) . 2_565
Si1 O23 W5 123.1(8) . .
W4 O23 W5 91.4(4) . .
W4 O23 W5 91.4(4) 2_565 .
Si1 O24 W7 125.0(7) . .
Si1 O24 W6 124.0(4) . .
W7 O24 W6 91.4(4) . .
Si1 O24 W6 124.0(4) . 2_565
W7 O24 W6 91.4(4) . 2_565
W6 O24 W6 91.0(5) . 2_565
Cr2 O31 Cr1 120.0(4) . 2_565
Cr2 O31 Cr1 120.0(4) . .
Cr1 O31 Cr1 119.8(8) 2_565 .
Cr1 O41 OW3 132.2(7) . .
Cr1 O41 O81 46.8(4) . .
OW3 O41 O81 137.9(8) . .
Cr1 O41 OW1 120.0(7) . .
OW3 O41 OW1 105.3(7) . .
O81 O41 OW1 102.9(7) . .
Cr1 O41 O51 47.9(4) . .
OW3 O41 O51 90.0(6) . .
O81 O41 O51 60.6(5) . .
OW1 O41 O51 163.3(8) . .
Cr1 O41 O71 47.6(4) . .
OW3 O41 O71 155.0(8) . .
O81 O41 O71 64.0(5) . .
OW1 O41 O71 73.4(5) . .
O51 O41 O71 95.5(6) . .
Cr1 O41 O61 46.3(4) . .
OW3 O41 O61 100.4(7) . .
O81 O41 O61 93.2(5) . .
OW1 O41 O61 117.9(7) . .
O51 O41 O61 64.2(5) . .
O71 O41 O61 61.0(5) . .
Cr1 O41 K1 91.4(5) . 1_556
OW3 O41 K1 82.7(6) . 1_556
O81 O41 K1 57.3(4) . 1_556
OW1 O41 K1 114.4(6) . 1_556
O51 O41 K1 60.2(4) . 1_556
O71 O41 K1 121.1(6) . 1_556
O61 O41 K1 124.4(5) . 1_556
Cr1 O41 OW5 136.9(7) . 1_556
OW3 O41 OW5 51.4(6) . 1_556
O81 O41 OW5 99.1(6) . 1_556
OW1 O41 OW5 89.0(6) . 1_556
O51 O41 OW5 95.7(6) . 1_556
O71 O41 OW5 151.0(7) . 1_556
O61 O41 OW5 147.1(7) . 1_556
K1 O41 OW5 45.9(4) 1_556 1_556
Cr2 O42 OW6 117.6(11) . .
Cr2 O42 OW6 117.6(11) . 2_565
OW6 O42 OW6 116.2(15) . 2_565
Cr2 O42 O52 47.0(4) . 2_565
OW6 O42 O52 152.1(10) . 2_565
OW6 O42 O52 90.9(7) 2_565 2_565
Cr2 O42 O52 47.0(4) . .
OW6 O42 O52 90.9(7) . .
OW6 O42 O52 152.1(10) 2_565 .
O52 O42 O52 61.5(7) 2_565 .
Cr2 O42 O62 46.0(5) . 2_565
OW6 O42 O62 127.8(16) . 2_565
OW6 O42 O62 76.5(13) 2_565 2_565
O52 O42 O62 62.7(5) 2_565 2_565
O52 O42 O62 92.9(6) . 2_565
Cr2 O42 O62 46.0(5) . .
OW6 O42 O62 76.5(13) . .
OW6 O42 O62 127.8(16) 2_565 .
O52 O42 O62 92.9(6) 2_565 .
O52 O42 O62 62.7(5) . .
O62 O42 O62 59.9(8) 2_565 .
Cr2 O42 K2 89.2(7) . 1_556
OW6 O42 K2 105.2(13) . 1_556
OW6 O42 K2 105.2(13) 2_565 1_556
O52 O42 K2 57.9(5) 2_565 1_556
O52 O42 K2 57.9(5) . 1_556
O62 O42 K2 120.5(6) 2_565 1_556
O62 O42 K2 120.5(6) . 1_556
Cr2 O42 OW2 87.9(9) . .
OW6 O42 OW2 76.2(13) . .
OW6 O42 OW2 76.2(13) 2_565 .
O52 O42 OW2 119.8(8) 2_565 .
O52 O42 OW2 119.8(8) . .
O62 O42 OW2 57.2(6) 2_565 .
O62 O42 OW2 57.2(6) . .
K2 O42 OW2 177.2(8) 1_556 .
C51 O51 Cr1 131.4(14) . .
C51 O51 O41 165.6(15) . .
Cr1 O51 O41 48.2(4) . .
C51 O51 K1 121.7(13) . 1_556
Cr1 O51 K1 98.7(5) . 1_556
O41 O51 K1 69.3(4) . 1_556
C51 O52 Cr2 133.0(13) . .
C51 O52 O42 161.2(16) . .
Cr2 O52 O42 49.3(5) . .
C51 O52 K2 120.6(13) . 1_556
Cr2 O52 K2 100.9(5) . 1_556
O42 O52 K2 70.7(6) . 1_556
O52 C51 O51 127(2) . .
C61 O61 Cr1 129.5(14) . .
C61 O61 O41 162.1(16) . .
Cr1 O61 O41 46.5(4) . .
C61 O62 Cr2 131.3(14) . .
C61 O62 O42 168.8(16) . .
Cr2 O62 O42 48.0(4) . .
C61 O62 OW2 115.4(15) . .
Cr2 O62 OW2 102.3(6) . .
O42 O62 OW2 73.6(7) . .
O61 C61 O62 129(2) . .
C71 O71 Cr1 131.1(16) . .
C71 O71 O41 163.3(19) . .
Cr1 O71 O41 47.9(4) . .
O71 C71 O71 129(3) . 2_565
C81 O81 Cr1 133.2(13) . .
C81 O81 O41 162.1(16) . .
Cr1 O81 O41 48.7(4) . .
C81 O81 K1 118.1(13) . 1_556
Cr1 O81 K1 104.4(6) . 1_556
O41 O81 K1 71.6(5) . 1_556
O81 C81 O81 125(2) . 2_565
O41 OW1 O3 111.1(6) . .
O41 OW1 O12 108.5(7) . 6_656
O3 OW1 O12 111.4(6) . 6_656
O41 OW1 OW6 98.3(9) . 7_556
O3 OW1 OW6 58.7(7) . 7_556
O12 OW1 OW6 153.1(8) 6_656 7_556
O41 OW1 OW3 37.2(4) . .
O3 OW1 OW3 121.7(6) . .
O12 OW1 OW3 123.9(6) 6_656 .
OW6 OW1 OW3 77.1(8) 7_556 .
OW3 OW2 OW3 92.8(11) 7_556 8_556
OW3 OW2 O62 118.2(11) 7_556 2_565
OW3 OW2 O62 79.7(7) 8_556 2_565
OW3 OW2 O62 79.7(7) 7_556 .
OW3 OW2 O62 118.2(11) 8_556 .
O62 OW2 O62 53.4(7) 2_565 .
OW3 OW2 O42 125.3(7) 7_556 .
OW3 OW2 O42 125.3(7) 8_556 .
O62 OW2 O42 49.2(5) 2_565 .
O62 OW2 O42 49.2(5) . .
OW3 OW2 OW6 98.0(9) 7_556 .
OW3 OW2 OW6 166.3(10) 8_556 .
O62 OW2 OW6 87.7(8) 2_565 .
O62 OW2 OW6 56.2(7) . .
O42 OW2 OW6 41.1(7) . .
OW3 OW2 OW6 166.3(10) 7_556 2_565
OW3 OW2 OW6 98.0(9) 8_556 2_565
O62 OW2 OW6 56.2(7) 2_565 2_565
O62 OW2 OW6 87.7(8) . 2_565
O42 OW2 OW6 41.1(7) . 2_565
OW6 OW2 OW6 70.1(16) . 2_565
OW3 OW2 OW5 40.2(6) 7_556 7
OW3 OW2 OW5 85.0(8) 8_556 7
O62 OW2 OW5 153.0(11) 2_565 7
O62 OW2 OW5 118.1(5) . 7
O42 OW2 OW5 149.7(5) . 7
OW6 OW2 OW5 108.7(8) . 7
OW6 OW2 OW5 149.0(9) 2_565 7
OW3 OW2 OW5 85.0(8) 7_556 8
OW3 OW2 OW5 40.2(6) 8_556 8
O62 OW2 OW5 118.1(6) 2_565 8
O62 OW2 OW5 153.0(11) . 8
O42 OW2 OW5 149.7(5) . 8
OW6 OW2 OW5 149.0(9) . 8
OW6 OW2 OW5 108.7(8) 2_565 8
OW5 OW2 OW5 55.7(7) 7 8
O41 OW3 OW2 119.8(8) . 7_556
O41 OW3 O17 122.0(7) . 7_556
OW2 OW3 O17 112.9(8) 7_556 7_556
O41 OW3 OW5 84.0(8) . 1_556
OW2 OW3 OW5 102.6(9) 7_556 1_556
O17 OW3 OW5 106.9(8) 7_556 1_556
O41 OW3 K1 55.2(5) . 1_556
OW2 OW3 K1 144.7(8) 7_556 1_556
O17 OW3 K1 93.0(5) 7_556 1_556
OW5 OW3 K1 44.8(5) 1_556 1_556
O41 OW3 OW3 161.4(4) . 2
OW2 OW3 OW3 43.6(6) 7_556 2
O17 OW3 OW3 76.6(4) 7_556 2
OW5 OW3 OW3 91.6(6) 1_556 2
K1 OW3 OW3 130.4(3) 1_556 2
O41 OW3 OW1 37.5(4) . .
OW2 OW3 OW1 85.2(7) 7_556 .
O17 OW3 OW1 159.5(7) 7_556 .
OW5 OW3 OW1 76.7(7) 1_556 .
K1 OW3 OW1 75.3(4) 1_556 .
OW3 OW3 OW1 123.9(3) 2 .
K2 OW4 O4 140.4(13) . .
K1 OW5 OW3 86.5(7) . 1_554
K1 OW5 OW7 49.1(6) . .
OW3 OW5 OW7 131.8(9) 1_554 .
K1 OW5 O41 57.3(5) . 1_554
OW3 OW5 O41 44.6(5) 1_554 1_554
OW7 OW5 O41 105.1(8) . 1_554
K1 OW5 OW5 152.7(6) . 2
OW3 OW5 OW5 88.4(6) 1_554 2
OW7 OW5 OW5 121.4(7) . 2
O41 OW5 OW5 130.4(4) 1_554 2
K1 OW5 OW2 122.2(8) . 7
OW3 OW5 OW2 37.2(5) 1_554 7
OW7 OW5 OW2 168.5(9) . 7
O41 OW5 OW2 68.9(5) 1_554 7
OW5 OW5 OW2 62.2(4) 2 7
O42 OW6 O9 116.3(16) . 7_556
O42 OW6 OW1 142(2) . 7_556
O9 OW6 OW1 96.7(9) 7_556 7_556
O42 OW6 OW2 62.7(10) . .
O9 OW6 OW2 156.3(16) 7_556 .
OW1 OW6 OW2 79.4(11) 7_556 .
O42 OW6 OW6 31.9(7) . 2_565
O9 OW6 OW6 137.6(10) 7_556 2_565
OW1 OW6 OW6 124.9(5) 7_556 2_565
OW2 OW6 OW6 54.9(8) . 2_565
O42 OW6 K2 42.4(10) . 1_556
O9 OW6 K2 76.9(10) 7_556 1_556
OW1 OW6 K2 172.9(8) 7_556 1_556
OW2 OW6 K2 105.1(7) . 1_556
OW6 OW6 K2 61.9(4) 2_565 1_556
K1 OW7 O13 102.0(9) . .
K1 OW7 OW7 115.4(14) . 6_655
O13 OW7 OW7 95.6(7) . 6_655
K1 OW7 OW5 49.9(5) . .
O13 OW7 OW5 150.8(10) . .
OW7 OW7 OW5 91.4(11) 6_655 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
W1 O1 1.682(13) .
W1 O10 1.901(10) .
W1 O11 1.912(13) .
W1 O8 1.927(11) .
W1 O9 1.940(12) .
W1 O22 2.344(11) .
W2 O2 1.707(11) .
W2 O14 1.906(4) .
W2 O12 1.918(11) .
W2 O8 1.923(12) .
W2 O13 1.922(12) .
W2 O22 2.337(10) .
W3 O3 1.697(12) .
W3 O9 1.890(12) .
W3 O15 1.902(11) .
W3 O16 1.904(4) .
W3 O12 1.929(10) .
W3 O22 2.342(11) .
W4 O19 1.688(12) .
W4 O18 1.899(12) .
W4 O10 1.909(10) .
W4 O4 1.917(7) .
W4 O17 1.926(11) .
W4 O23 2.339(10) .
W5 O5 1.678(17) .
W5 O15 1.903(12) 2_565
W5 O15 1.903(11) .
W5 O17 1.940(11) .
W5 O17 1.940(11) 2_565
W5 O23 2.370(15) .
W6 O6 1.704(14) .
W6 O11 1.892(13) .
W6 O18 1.906(12) .
W6 O21 1.918(7) .
W6 O20 1.931(12) .
W6 O24 2.357(10) .
W7 O7 1.715(18) .
W7 O13 1.889(13) 2_565
W7 O13 1.889(13) .
W7 O20 1.933(12) .
W7 O20 1.933(12) 2_565
W7 O24 2.333(13) .
Cr1 O31 1.907(8) .
Cr1 O81 1.947(14) .
Cr1 O51 1.995(13) .
Cr1 O71 1.997(13) .
Cr1 O61 2.002(13) .
Cr1 O41 2.007(13) .
Cr1 K1 3.853(5) 1_556
Cr2 O31 1.885(15) .
Cr2 O52 1.973(12) 2_565
Cr2 O52 1.973(12) .
Cr2 O62 1.980(13) .
Cr2 O62 1.980(13) 2_565
Cr2 O42 2.046(18) .
Cr2 K2 3.811(9) 1_556
Si1 O23 1.625(15) .
Si1 O24 1.634(14) .
Si1 O22 1.635(11) 2_565
Si1 O22 1.635(11) .
K1 O2 2.722(12) 6_655
K1 OW7 2.73(2) .
K1 OW5 2.76(2) .
K1 O19 2.768(12) 7
K1 O81 2.874(15) 1_554
K1 O51 3.009(13) 1_554
K1 O20 3.026(12) .
K1 O41 3.241(16) 1_554
K1 Cr1 3.853(5) 1_554
K1 OW3 3.914(19) 1_554
K2 O1 2.768(13) 7
K2 O1 2.768(13) 8
K2 OW4 2.88(4) .
K2 O52 2.909(15) 1_554
K2 O52 2.909(15) 2_564
K2 O21 3.165(17) .
K2 O42 3.24(2) 1_554
K2 Cr2 3.811(9) 1_554
K2 OW6 4.64(5) 1_554
K2 OW6 4.64(5) 2_564
O1 K2 2.768(13) 7
O2 K1 2.722(12) 6_655
O3 OW1 2.890(19) .
O4 W4 1.917(7) 2_565
O4 OW4 3.01(4) .
O9 OW6 3.08(4) 7_556
O12 OW1 2.911(19) 6_656
O13 OW7 3.08(3) .
O14 W2 1.906(4) 2_565
O16 W3 1.904(4) 2_565
O17 OW3 2.810(18) 7_556
O19 K1 2.768(12) 7
O21 W6 1.918(7) 2_565
O23 W4 2.339(10) 2_565
O24 W6 2.357(10) 2_565
O31 Cr1 1.907(8) 2_565
O41 OW3 2.65(2) .
O41 O81 2.66(2) .
O41 OW1 2.666(18) .
O41 O51 2.675(19) .
O41 O71 2.692(18) .
O41 O61 2.764(19) .
O41 K1 3.241(16) 1_556
O41 OW5 3.75(3) 1_556
O42 OW6 2.58(3) .
O42 OW6 2.58(3) 2_565
O42 O52 2.683(19) 2_565
O42 O52 2.683(19) .
O42 O62 2.75(2) 2_565
O42 O62 2.75(2) .
O42 K2 3.24(2) 1_556
O42 OW2 3.48(4) .
O51 C51 1.25(2) .
O51 K1 3.009(13) 1_556
O52 C51 1.21(2) .
O52 K2 2.909(15) 1_556
O61 C61 1.23(2) .
O62 C61 1.24(2) .
O62 OW2 3.05(3) .
O71 C71 1.228(18) .
C71 O71 1.228(18) 2_565
O81 C81 1.277(18) .
O81 K1 2.874(15) 1_556
C81 O81 1.277(18) 2_565
OW1 O12 2.911(19) 6_656
OW1 OW6 3.79(5) 7_556
OW1 OW3 4.22(2) .
OW2 OW3 2.76(3) 7_556
OW2 OW3 2.76(3) 8_556
OW2 O62 3.05(3) 2_565
OW2 OW6 3.81(5) .
OW2 OW6 3.81(5) 2_565
OW2 OW5 4.45(4) 7
OW2 OW5 4.45(3) 8
OW3 OW2 2.76(3) 7_556
OW3 O17 2.810(18) 7_556
OW3 OW5 2.95(3) 1_556
OW3 K1 3.914(19) 1_556
OW3 OW3 4.00(3) 2
OW5 OW3 2.95(3) 1_554
OW5 OW7 3.57(3) .
OW5 O41 3.75(3) 1_554
OW5 OW5 4.16(5) 2
OW5 OW2 4.45(3) 7
OW6 O9 3.08(4) 7_556
OW6 OW1 3.79(5) 7_556
OW6 OW6 4.37(6) 2_565
OW6 K2 4.64(5) 1_556
OW7 OW7 3.13(7) 6_655
