#------------------------------------------------------------------------------
#$Date: 2021-12-07 05:23:49 +0200 (Tue, 07 Dec 2021) $
#$Revision: 271182 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/47/1564794.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_1564794
loop_
_publ_author_name
'Weng, Zhewei'
'Ogiwara, Naoki'
'Kitao, Takashi'
'Kikukawa, Yuji'
'Gao, Yu'
'Yan, Likai'
'Uchida, Sayaka'
_publ_section_title
;
 Incorporating highly basic polyoxometalate anions comprising Nb or Ta
 into nanoscale reaction fields of porous ionic crystals.
;
_journal_issue                   44
_journal_name_full               Nanoscale
_journal_page_first              18451
_journal_page_last               18457
_journal_paper_doi               10.1039/d1nr04762k
_journal_volume                  13
_journal_year                    2021
_chemical_formula_moiety
'C6 H6 Cr3 K2 Nb1 O82.5 P2 W17, C6 H6 Cr3 O16, 6(O)'
_chemical_formula_sum            'C12 H12 Cr6 K2 Nb O104.5 P2 W17'
_chemical_formula_weight         5498.72
_chemical_name_systematic        'PIC 2'
_space_group_crystal_system      hexagonal
_space_group_IT_number           194
_space_group_name_Hall           '-P 6c 2c'
_space_group_name_H-M_alt        'P 63/m m c'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-06-22
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-06-22 deposited with the CCDC.	2021-10-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   15.8474(3)
_cell_length_b                   15.8474(3)
_cell_length_c                   21.4754(6)
_cell_measurement_reflns_used    10570
_cell_measurement_temperature    173.15
_cell_measurement_theta_max      30.5170
_cell_measurement_theta_min      2.3680
_cell_volume                     4670.76(18)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      173.15
_diffrn_detector                 'HPC area detector'
_diffrn_detector_area_resol_mean 10.0
_diffrn_detector_type            'Rigaku HyPix-6000 area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     12.00  37.00   0.50   34.50    --  -14.60  45.00   0.00   50
  2  ω    -73.00 -33.00   0.50   34.50    --  -14.60  45.00  30.00   80
  3  ω   -102.00  65.00   0.50   34.50    --  -14.60  45.00  60.00  334
;
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku AFC HyPix-6000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0016108000
_diffrn_orient_matrix_UB_12      0.0301601000
_diffrn_orient_matrix_UB_13      -0.0238248000
_diffrn_orient_matrix_UB_21      -0.0436980000
_diffrn_orient_matrix_UB_22      -0.0398739000
_diffrn_orient_matrix_UB_23      -0.0116021000
_diffrn_orient_matrix_UB_31      -0.0275375000
_diffrn_orient_matrix_UB_32      0.0130461000
_diffrn_orient_matrix_UB_33      0.0197274000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_av_unetI/netI     0.0203
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            27338
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.457
_diffrn_reflns_theta_min         2.408
_diffrn_source                   'rotating anode X-ray generator'
_diffrn_source_type              'Ultrax 18'
_exptl_absorpt_coefficient_mu    21.875
_exptl_absorpt_correction_T_max  0.03025
_exptl_absorpt_correction_T_min  0.01014
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Spherical absorption correction
using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic greenish green'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    3.910
_exptl_crystal_description       block
_exptl_crystal_F_000             4862
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_crystal_size_rad          0.400
_refine_diff_density_max         3.064
_refine_diff_density_min         -2.962
_refine_diff_density_rms         0.394
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.230
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     176
_refine_ls_number_reflns         2552
_refine_ls_number_restraints     474
_refine_ls_restrained_S_all      1.142
_refine_ls_R_factor_all          0.0833
_refine_ls_R_factor_gt           0.0736
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0406P)²+294.9114P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1791
_refine_ls_wR_factor_ref         0.1832
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2195
_reflns_number_total             2552
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nr04762k2.cif
_cod_data_source_block           exp_18
_cod_depositor_comments
'Adding full bibliography for 1564793--1564795.cif.'
_cod_original_cell_volume        4670.8(2)
_cod_original_formula_sum        'C12 H12 Cr6 K2 Nb O104.50 P2 W17'
_cod_database_code               1564794
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'Cr P2W17Nb'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.097
_shelx_estimated_absorpt_t_min   0.059
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Shared sites
{Nb1, W1}
3. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
Uanis(O17) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(Nb1) = Uanis(W1)
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: W1(0.41665) Cr2(0.25) O9(0.08333) O12(0.5) H9(0.25) O13(0.25)
 O15(0.5) C10(0.25) H10(0.25) Nb1(0.08335) K1(0.16665) O17(0.25) O18(0.25)
 O16(0.25) O19(0.25) O20(0.125)
7.a Aromatic/amide H refined with riding coordinates:
 C9(H9), C10(H10), C2(H2)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.969
_oxdiff_exptl_absorpt_empirical_full_min 0.647
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x-y, x, z+1/2'
'-y, x-y, z'
'-x, -y, z+1/2'
'-x+y, -x, z'
'y, -x+y, z+1/2'
'x-y, -y, -z'
'-x, -x+y, -z'
'y, x, -z'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'
'-x, -y, -z'
'-x+y, -x, -z-1/2'
'y, -x+y, -z'
'x, y, -z-1/2'
'x-y, x, -z'
'-y, x-y, -z-1/2'
'-x+y, y, z'
'x, x-y, z'
'-y, -x, z'
'y, x, z-1/2'
'x-y, -y, z-1/2'
'-x, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
W2 W 0.88509(5) 0.32678(5) 0.33742(4) 0.0415(2) Uani 1 1 d . U . . .
W1 W 0.80947(10) 0.40473(5) 0.47923(6) 0.0547(4) Uani 0.8333 2 d S TU P . .
P1 P 0.666667 0.333333 0.3428(5) 0.0294(17) Uani 1 6 d S TU P . .
O1 O 0.8829(11) 0.3102(11) 0.250000 0.037(3) Uani 1 2 d S TU P . .
O2 O 0.9082(12) 0.4541(6) 0.3222(8) 0.043(3) Uani 1 2 d S TU P . .
O3 O 0.8101(6) 0.1899(6) 0.3481(9) 0.045(3) Uani 1 2 d S TU P . .
O4 O 0.666667 0.333333 0.4161(14) 0.043(4) Uani 1 6 d S TU P . .
O5 O 0.8557(10) 0.3443(10) 0.4208(6) 0.051(2) Uani 1 1 d . U . . .
O6 O 0.7204(6) 0.2796(6) 0.3223(8) 0.037(3) Uani 1 2 d S TU P . .
O7 O 0.9983(9) 0.3438(9) 0.3519(6) 0.048(2) Uani 1 1 d . U . . .
Cr2 Cr 1.0690(3) 0.1380(6) 0.3473(4) 0.0365(15) Uani 0.5 2 d S TU P . .
Cr1 Cr 1.2655(3) 0.5310(7) 0.250000 0.103(4) Uani 1 4 d S TU P . .
O8 O 1.333333 0.666667 0.250000 0.063(8) Uani 1 12 d S TU P . .
O9 O 1.000000 0.000000 0.346(3) 0.035(6) Uani 0.5 6 d S TU P . .
O10 O 0.7229(9) 0.2771(9) 0.5140(9) 0.068(5) Uani 1 2 d S TU P . .
O11 O 0.9004(17) 0.4502(8) 0.5326(10) 0.066(3) Uani 1 2 d S TU P . .
O12 O 0.992(2) 0.1530(18) 0.2815(11) 0.045(4) Uani 0.5 1 d . U P . .
C9 C 0.9035(15) 0.0965(15) 0.250000 0.053(6) Uani 1 4 d S TU P . .
H9 H 0.884600 0.115400 0.212920 0.064 Uiso 0.5 2 calc R U P . .
O13 O 1.1432(13) 0.286(3) 0.3465(19) 0.055(7) Uani 0.5 2 d S TU P . .
O14 O 1.173(2) 0.5173(16) 0.3176(14) 0.140(9) Uani 1 1 d . U . . .
O15 O 0.9877(19) 0.1499(19) 0.4121(11) 0.045(4) Uani 0.5 1 d . U P . .
C10 C 0.9079(19) 0.0921(19) 0.422(3) 0.044(8) Uani 0.5 2 d S TU P . .
H10 H 0.879357 0.120642 0.446742 0.02(10) Uiso 0.5 2 calc R . P . .
C2 C 1.153(5) 0.576(2) 0.332(3) 0.137(12) Uani 1 2 d S TU P . .
H2 H 1.105315 0.552658 0.363852 0.164 Uiso 1 2 calc R U P . .
Nb1 Nb 0.80947(10) 0.40473(5) 0.47923(6) 0.0547(4) Uani 0.1667 2 d S TU P . .
K1 K 1.000000 0.3310(13) 0.500000 0.053(3) Uani 0.3333 2 d S TU P . .
O17 O 1.1897(8) 0.3793(16) 0.3985(10) 0.016(4) Uani 0.5 2 d S TU P . .
O18 O 1.1860(16) 0.372(3) 0.4476(19) 0.060(6) Uani 0.5 2 d S TU P . .
O16 O 1.155(3) 0.387(4) 0.250000 0.099(13) Uani 0.5 2 d S TU P . .
O19 O 1.0992(18) 0.198(4) 0.352(2) 0.066(10) Uani 0.5 2 d S TU P . .
O20 O 1.154(3) 0.307(7) 0.508(4) 0.063(8) Uani 0.25 2 d S TU P . .
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'
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'
Nb Nb -2.0727 0.6215 '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
_geom_angle_publ_flag
O1 W2 O3 90.2(7) . . ?
O1 W2 O5 164.5(6) . . ?
O1 W2 O6 83.1(6) . . ?
O1 W2 K1 149.4(5) . 8_766 ?
O2 W2 O1 87.5(7) . . ?
O2 W2 O3 156.7(7) . . ?
O2 W2 O5 86.5(7) . . ?
O2 W2 O6 84.7(6) . . ?
O2 W2 K1 107.2(6) . 8_766 ?
O3 W2 O5 89.6(7) . . ?
O3 W2 O6 72.0(5) . . ?
O3 W2 K1 86.1(6) . 8_766 ?
O5 W2 O6 82.1(6) . . ?
O5 W2 K1 46.0(4) . 8_766 ?
O6 W2 K1 124.1(4) . 8_766 ?
O7 W2 O1 98.5(6) . . ?
O7 W2 O2 103.6(7) . . ?
O7 W2 O3 99.6(6) . . ?
O7 W2 O5 96.9(6) . . ?
O7 W2 O6 171.6(5) . . ?
O7 W2 K1 52.5(5) . 8_766 ?
O6 P1 O4 106.6(7) 5_665 . ?
O6 P1 O4 106.6(7) 3_655 . ?
O6 P1 O4 106.6(7) . . ?
O6 P1 O6 112.2(6) . 5_665 ?
O6 P1 O6 112.2(6) 5_665 3_655 ?
O6 P1 O6 112.2(6) . 3_655 ?
W2 O1 W2 165.0(9) 16_556 . ?
W2 O2 W2 152.1(10) . 20 ?
W2 O3 W2 124.7(9) . 21_665 ?
W1 O4 W1 90.9(8) 5_665 3_655 ?
P1 O4 W1 124.7(6) . 3_655 ?
P1 O4 W1 124.7(6) . 5_665 ?
P1 O4 Nb1 124.7(6) . . ?
Nb1 O4 W1 90.9(8) . 5_665 ?
Nb1 O4 W1 90.9(8) . 3_655 ?
W2 O5 Nb1 149.7(8) . . ?
W2 O5 K1 106.2(6) . . ?
W2 O5 K1 106.2(6) . 8_766 ?
Nb1 O5 K1 99.3(6) . 8_766 ?
Nb1 O5 K1 99.3(6) . . ?
K1 O5 K1 0.0(7) 8_766 . ?
W2 O6 W2 91.1(6) 21_665 . ?
P1 O6 W2 128.2(5) . 21_665 ?
P1 O6 W2 128.2(5) . . ?
W2 O7 K1 102.3(6) . . ?
W2 O7 K1 102.3(6) . 8_766 ?
K1 O7 K1 0.0(7) 8_766 . ?
Cr2 Cr2 O9 0(10) 19_755 . ?
Cr2 Cr2 O12 0(10) 19_755 . ?
Cr2 Cr2 O12 0(10) 19_755 19_755 ?
Cr2 Cr2 O13 0(10) 19_755 . ?
Cr2 Cr2 O13 0(10) 19_755 19_755 ?
Cr2 Cr2 O15 0(10) 19_755 . ?
Cr2 Cr2 O15 0(10) 19_755 19_755 ?
O9 Cr2 O12 95.3(15) . . ?
O9 Cr2 O12 95.3(15) . 19_755 ?
O9 Cr2 O13 179(2) . . ?
O9 Cr2 O13 179(2) . 19_755 ?
O9 Cr2 O15 95.4(14) . 19_755 ?
O9 Cr2 O15 95.4(14) . . ?
O12 Cr2 O12 86.3(15) . 19_755 ?
O12 Cr2 O13 83.6(11) 19_755 19_755 ?
O12 Cr2 O13 83.6(11) . . ?
O12 Cr2 O13 83.6(11) 19_755 . ?
O12 Cr2 O13 83.6(11) . 19_755 ?
O12 Cr2 O15 169.1(11) 19_755 . ?
O12 Cr2 O15 169.1(11) . 19_755 ?
O12 Cr2 O15 91.2(10) . . ?
O12 Cr2 O15 91.2(10) 19_755 19_755 ?
O13 Cr2 O13 0.0(12) 19_755 . ?
O15 Cr2 O13 85.6(11) . 19_755 ?
O15 Cr2 O13 85.6(11) . . ?
O15 Cr2 O13 85.6(11) 19_755 19_755 ?
O15 Cr2 O13 85.6(11) 19_755 . ?
O15 Cr2 O15 89.2(15) . 19_755 ?
O8 Cr1 O14 95.4(7) . 16_556 ?
O8 Cr1 O14 95.4(7) . . ?
O8 Cr1 O14 95.4(7) . 11_755 ?
O8 Cr1 O14 95.4(7) . 19_755 ?
O8 Cr1 O16 163.0(13) . 11_755 ?
O8 Cr1 O16 163.0(13) . . ?
O8 Cr1 O16 163.0(13) . 19_755 ?
O14 Cr1 O14 85(2) 19_755 . ?
O14 Cr1 O14 85(2) 11_755 16_556 ?
O14 Cr1 O14 169.2(14) 19_755 16_556 ?
O14 Cr1 O14 169.2(14) 11_755 . ?
O14 Cr1 O14 94(2) 16_556 . ?
O14 Cr1 O14 94(2) 19_755 11_755 ?
O14 Cr1 O16 96.3(12) . 19_755 ?
O14 Cr1 O16 96.3(12) 11_755 . ?
O14 Cr1 O16 73.2(11) 11_755 19_755 ?
O14 Cr1 O16 73.2(11) 19_755 19_755 ?
O14 Cr1 O16 96.3(12) 16_556 19_755 ?
O14 Cr1 O16 73.2(11) . . ?
O14 Cr1 O16 96.3(12) 19_755 . ?
O14 Cr1 O16 73.2(11) 11_755 11_755 ?
O14 Cr1 O16 73.2(11) 16_556 . ?
O14 Cr1 O16 96.3(12) 16_556 11_755 ?
O14 Cr1 O16 96.3(12) . 11_755 ?
O14 Cr1 O16 73.2(11) 19_755 11_755 ?
O16 Cr1 O16 34(3) 19_755 . ?
O16 Cr1 O16 34(3) 11_755 . ?
O16 Cr1 O16 0.000(4) 19_755 11_755 ?
Cr1 O8 Cr1 120.001(1) 14_776 . ?
Cr1 O8 Cr1 120.000(1) 14_776 3_755 ?
Cr1 O8 Cr1 119.999(1) . 3_755 ?
Cr2 O9 Cr2 119.97(11) 19_755 5_765 ?
Cr2 O9 Cr2 119.97(11) . 3_645 ?
Cr2 O9 Cr2 119.97(11) 3_645 5_765 ?
Cr2 O9 Cr2 119.97(11) . 5_765 ?
Cr2 O9 Cr2 0.0(6) 19_755 . ?
Cr2 O9 Cr2 119.97(11) 19_755 3_645 ?
Nb1 O10 W1 122.3(11) . 5_665 ?
Nb1 O11 K1 99.9(5) . 20 ?
Nb1 O11 K1 99.9(5) . . ?
Nb1 O11 K1 99.9(5) . 13_766 ?
Nb1 O11 K1 99.9(5) . 8_766 ?
K1 O11 K1 0.0(4) 8_766 . ?
K1 O11 K1 120.3(8) 20 . ?
K1 O11 K1 120.3(8) 13_766 . ?
K1 O11 K1 0.0(4) 20 13_766 ?
K1 O11 K1 120.3(8) 20 8_766 ?
K1 O11 K1 120.3(8) 13_766 8_766 ?
Cr2 O12 Cr2 0.0(6) . 19_755 ?
O12 O12 Cr2 136.2(7) 16_556 19_755 ?
O12 O12 Cr2 136.2(7) 16_556 . ?
O12 O12 C9 61.2(10) 16_556 . ?
C9 O12 Cr2 139(2) . . ?
C9 O12 Cr2 139(2) . 19_755 ?
O12 C9 O12 110(2) . 21_665 ?
Cr2 O13 Cr2 0.0 . 19_755 ?
O17 O13 Cr2 138(2) 19_755 . ?
O17 O13 Cr2 138(2) 19_755 19_755 ?
C2 O14 Cr1 126(4) . . ?
Cr2 O15 Cr2 0.0(6) . 19_755 ?
Cr2 O15 K1 135.9(11) 19_755 . ?
Cr2 O15 K1 135.9(11) 19_755 8_766 ?
Cr2 O15 K1 135.9(11) . . ?
Cr2 O15 K1 135.9(11) . 8_766 ?
C10 O15 Cr2 124(3) . . ?
C10 O15 Cr2 124(3) . 19_755 ?
C10 O15 K1 99(3) . 8_766 ?
C10 O15 K1 99(3) . . ?
K1 O15 K1 0.0 . 8_766 ?
O15 C10 O15 143(6) . 21_665 ?
O14 C2 O14 139(7) 20 . ?
O5 Nb1 O4 84.3(6) 20 . ?
O5 Nb1 O4 84.3(6) . . ?
O5 Nb1 O5 86.6(8) . 20 ?
O5 Nb1 O10 157.6(7) 20 . ?
O5 Nb1 O10 88.8(8) 20 3_655 ?
O5 Nb1 O10 157.6(7) . 3_655 ?
O5 Nb1 O10 88.8(8) . . ?
O10 Nb1 O4 73.4(7) . . ?
O10 Nb1 O4 73.4(7) 3_655 . ?
O10 Nb1 O10 87.2(15) . 3_655 ?
O11 Nb1 O4 172.1(10) . . ?
O11 Nb1 O5 101.4(7) . . ?
O11 Nb1 O5 101.4(7) . 20 ?
O11 Nb1 O10 101.0(8) . . ?
O11 Nb1 O10 101.0(8) . 3_655 ?
O5 K1 O5 125.2(9) 8_766 . ?
O5 K1 O7 123.4(5) 8_766 . ?
O5 K1 O7 52.2(4) 8_766 8_766 ?
O5 K1 O7 123.4(5) . 8_766 ?
O5 K1 O7 52.2(4) . . ?
O5 K1 O11 55.5(5) 8_766 13_766 ?
O5 K1 O11 76.6(6) . 13_766 ?
O5 K1 O11 76.6(6) 8_766 . ?
O5 K1 O11 55.5(5) . . ?
O7 K1 O7 172.2(9) 8_766 . ?
O11 K1 O7 73.6(5) . 8_766 ?
O11 K1 O7 99.5(6) 13_766 8_766 ?
O11 K1 O7 99.5(6) . . ?
O11 K1 O7 73.6(5) 13_766 . ?
O11 K1 O11 59.7(8) . 13_766 ?
O18 K1 O5 119.8(8) . . ?
O18 K1 O5 76.3(8) . 8_766 ?
O18 K1 O5 119.8(8) 17_546 8_766 ?
O18 K1 O5 76.3(8) 17_546 . ?
O18 K1 O7 68.9(8) . . ?
O18 K1 O7 113.5(8) . 8_766 ?
O18 K1 O7 113.5(8) 17_546 . ?
O18 K1 O7 68.9(8) 17_546 8_766 ?
O18 K1 O11 136.2(11) 17_546 13_766 ?
O18 K1 O11 76.7(10) . 13_766 ?
O18 K1 O11 76.7(10) 17_546 . ?
O18 K1 O11 136.2(11) . . ?
O18 K1 O18 147.1(19) . 17_546 ?
O20 K1 O5 72.8(19) . 8_766 ?
O20 K1 O5 148.2(18) . . ?
O20 K1 O5 72.8(19) 17_546 . ?
O20 K1 O5 148.2(18) 19_755 . ?
O20 K1 O5 72.8(19) 19_755 8_766 ?
O20 K1 O5 148.2(18) 17_546 8_766 ?
O20 K1 O7 96.3(18) 17_546 8_766 ?
O20 K1 O7 96.3(18) . . ?
O20 K1 O7 96.3(18) 19_755 . ?
O20 K1 O7 88.4(18) 19_755 8_766 ?
O20 K1 O7 88.4(18) . 8_766 ?
O20 K1 O7 88.4(18) 17_546 . ?
O20 K1 O11 101(2) 19_755 13_766 ?
O20 K1 O11 149(2) 19_755 . ?
O20 K1 O11 101(2) . 13_766 ?
O20 K1 O11 101(2) 17_546 . ?
O20 K1 O11 149(2) . . ?
O20 K1 O11 149(2) 17_546 13_766 ?
O20 K1 O18 32(2) 17_546 17_546 ?
O20 K1 O18 32(2) . . ?
O20 K1 O18 120(2) . 17_546 ?
O20 K1 O18 32(2) 19_755 . ?
O20 K1 O18 120(2) 19_755 17_546 ?
O20 K1 O18 120(2) 17_546 . ?
O20 K1 O20 106(4) 17_546 19_755 ?
O20 K1 O20 0(4) 19_755 . ?
O20 K1 O20 106(4) 17_546 . ?
K1 O18 K1 128.7(17) 8_766 15_666 ?
K1 O18 K1 0.000(1) 8_766 . ?
K1 O18 K1 128.7(17) . 15_666 ?
K1 O20 K1 0.000(2) . 8_766 ?
K1 O20 K1 164(4) 15_666 8_766 ?
K1 O20 K1 164(4) 15_666 . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W2 O1 1.894(2) . ?
W2 O2 1.890(4) . ?
W2 O3 1.895(8) . ?
W2 O5 1.904(14) . ?
W2 O6 2.351(11) . ?
W2 O7 1.705(12) . ?
W2 K1 3.923(5) 8_766 ?
P1 O4 1.57(3) . ?
P1 O6 1.538(16) 5_665 ?
P1 O6 1.538(16) . ?
P1 O6 1.538(16) 3_655 ?
O4 Nb1 2.383(17) . ?
O5 Nb1 1.933(14) . ?
O5 K1 2.940(16) 8_766 ?
O5 K1 2.940(16) . ?
O7 K1 3.187(13) 8_766 ?
O7 K1 3.187(13) . ?
Cr2 Cr2 0.000(16) 19_755 ?
Cr2 O9 1.895(8) . ?
Cr2 O12 1.96(2) 19_755 ?
Cr2 O12 1.96(2) . ?
Cr2 O13 2.04(4) . ?
Cr2 O13 2.04(4) 19_755 ?
Cr2 O15 1.97(2) 19_755 ?
Cr2 O15 1.97(2) . ?
Cr1 O8 1.862(9) . ?
Cr1 O14 1.99(3) 16_556 ?
Cr1 O14 1.99(3) . ?
Cr1 O14 1.99(3) 19_755 ?
Cr1 O14 1.99(3) 11_755 ?
Cr1 O16 2.06(5) 19_755 ?
Cr1 O16 2.06(5) . ?
Cr1 O16 2.06(5) 11_755 ?
O10 Nb1 1.938(10) . ?
O11 Nb1 1.70(2) . ?
O11 K1 3.09(2) 8_766 ?
O11 K1 3.09(2) . ?
O11 K1 3.09(2) 13_766 ?
O11 K1 3.09(2) 20 ?
O12 O12 1.35(5) 16_556 ?
O12 C9 1.41(3) . ?
O13 O13 0.00000(11) 19_755 ?
O13 O17 1.70(4) 19_755 ?
O14 C2 1.17(4) . ?
O15 C10 1.15(3) . ?
O15 K1 3.36(3) . ?
O15 K1 3.36(3) 8_766 ?
K1 K1 0.00(4) 8_766 ?
K1 O18 2.91(2) . ?
K1 O18 2.91(2) 17_546 ?
K1 O20 2.648(18) 19_755 ?
K1 O20 2.648(18) . ?
K1 O20 2.648(18) 17_546 ?
O17 O17 0.00(3) 19_755 ?
O20 O20 0.0000(4) 19_755 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 W2 O2 W2 135(2) . . . 20 ?
O1 W2 O3 W2 -79.8(12) . . . 21_665 ?
O1 W2 O7 K1 -169.1(6) . . . 8_766 ?
O1 W2 O7 K1 -169.1(6) . . . . ?
O2 W2 O1 W2 -3(3) . . . 16_556 ?
O2 W2 O3 W2 4(3) . . . 21_665 ?
O2 W2 O7 K1 101.4(7) . . . 8_766 ?
O2 W2 O7 K1 101.4(7) . . . . ?
O3 W2 O1 W2 154(3) . . . 16_556 ?
O3 W2 O2 W2 51(3) . . . 20 ?
O3 W2 O7 K1 -77.4(8) . . . 8_766 ?
O3 W2 O7 K1 -77.4(8) . . . . ?
O4 P1 O6 W2 65.3(9) . . . 21_665 ?
O4 P1 O6 W2 -65.3(9) . . . . ?
O5 W2 O1 W2 65(5) . . . 16_556 ?
O5 W2 O2 W2 -30(2) . . . 20 ?
O5 W2 O3 W2 84.6(12) . . . 21_665 ?
O5 W2 O7 K1 13.3(7) . . . 8_766 ?
O5 W2 O7 K1 13.3(7) . . . . ?
O6 W2 O1 W2 82(3) . . . 16_556 ?
O6 W2 O2 W2 52(2) . . . 20 ?
O6 W2 O3 W2 2.8(10) . . . 21_665 ?
O6 P1 O4 W1 -59.997(3) 5_665 . . 3_655 ?
O6 P1 O4 W1 -59.999(3) . . . 5_665 ?
O6 P1 O4 W1 180.001(2) . . . 3_655 ?
O6 P1 O4 W1 59.998(3) 3_655 . . 3_655 ?
O6 P1 O4 W1 60.003(2) 5_665 . . 5_665 ?
O6 P1 O4 W1 179.998(2) 3_655 . . 5_665 ?
O6 P1 O4 Nb1 180.002(2) 5_665 . . . ?
O6 P1 O4 Nb1 -60.002(1) 3_655 . . . ?
O6 P1 O4 Nb1 60.000(3) . . . . ?
O6 P1 O6 W2 -178.3(2) 3_655 . . 21_665 ?
O6 P1 O6 W2 -51.1(19) 5_665 . . 21_665 ?
O6 P1 O6 W2 51.1(19) 3_655 . . . ?
O6 P1 O6 W2 178.3(2) 5_665 . . . ?
O7 W2 O1 W2 -106(3) . . . 16_556 ?
O7 W2 O2 W2 -126(2) . . . 20 ?
O7 W2 O3 W2 -178.5(11) . . . 21_665 ?
Cr2 Cr2 O9 Cr2 0.00(5) 19_755 . . 3_645 ?
Cr2 Cr2 O9 Cr2 0.0(3) 19_755 . . 5_765 ?
Cr2 O12 C9 O12 13(5) . . . 21_665 ?
Cr2 O12 C9 O12 13(5) 19_755 . . 21_665 ?
Cr2 O15 C10 O15 15(11) 19_755 . . 21_665 ?
Cr2 O15 C10 O15 15(11) . . . 21_665 ?
Cr1 O14 C2 O14 -3(15) . . . 20 ?
O12 Cr2 O9 Cr2 0(100) . . . 19_755 ?
O12 Cr2 O9 Cr2 48(3) 19_755 . . 5_765 ?
O12 Cr2 O9 Cr2 135(3) . . . 5_765 ?
O12 Cr2 O9 Cr2 0(100) 19_755 . . 19_755 ?
O12 Cr2 O9 Cr2 -48(3) . . . 3_645 ?
O12 Cr2 O9 Cr2 -135(3) 19_755 . . 3_645 ?
O12 O12 C9 O12 142(4) 16_556 . . 21_665 ?
O14 Cr1 O8 Cr1 47.1(10) 19_755 . . 3_755 ?
O14 Cr1 O8 Cr1 47.1(10) 16_556 . . 14_776 ?
O14 Cr1 O8 Cr1 132.9(10) . . . 3_755 ?
O14 Cr1 O8 Cr1 -47.1(10) 11_755 . . 3_755 ?
O14 Cr1 O8 Cr1 132.9(10) 11_755 . . 14_776 ?
O14 Cr1 O8 Cr1 -132.9(10) 19_755 . . 14_776 ?
O14 Cr1 O8 Cr1 -47.1(10) . . . 14_776 ?
O14 Cr1 O8 Cr1 -132.9(10) 16_556 . . 3_755 ?
O15 Cr2 O9 Cr2 -133(3) . . . 5_765 ?
O15 Cr2 O9 Cr2 0(100) . . . 19_755 ?
O15 Cr2 O9 Cr2 133(3) 19_755 . . 3_645 ?
O15 Cr2 O9 Cr2 -43(3) 19_755 . . 5_765 ?
O15 Cr2 O9 Cr2 0(100) 19_755 . . 19_755 ?
O15 Cr2 O9 Cr2 43(3) . . . 3_645 ?
K1 W2 O1 W2 -123(3) 8_766 . . 16_556 ?
K1 W2 O2 W2 -72(2) 8_766 . . 20 ?
K1 W2 O3 W2 130.6(12) 8_766 . . 21_665 ?
K1 W2 O7 K1 0.000(2) 8_766 . . . ?
K1 O11 Nb1 O5 -106.1(6) 8_766 . . 20 ?
K1 O11 Nb1 O5 106.1(6) 20 . . . ?
K1 O11 Nb1 O5 -17.3(8) . . . . ?
K1 O11 Nb1 O5 17.3(8) 13_766 . . 20 ?
K1 O11 Nb1 O5 106.1(6) 13_766 . . . ?
K1 O11 Nb1 O5 -106.1(6) . . . 20 ?
K1 O11 Nb1 O5 -17.3(8) 8_766 . . . ?
K1 O11 Nb1 O5 17.3(8) 20 . . 20 ?
K1 O11 Nb1 O10 162.9(9) . . . 3_655 ?
K1 O11 Nb1 O10 73.6(10) . . . . ?
K1 O11 Nb1 O10 -73.6(10) 13_766 . . 3_655 ?
K1 O11 Nb1 O10 -162.9(9) 20 . . . ?
K1 O11 Nb1 O10 -73.6(10) 20 . . 3_655 ?
K1 O11 Nb1 O10 -162.9(9) 13_766 . . . ?
K1 O11 Nb1 O10 162.9(9) 8_766 . . 3_655 ?
K1 O11 Nb1 O10 73.6(10) 8_766 . . . ?
K1 O15 C10 O15 -176(8) . . . 21_665 ?
K1 O15 C10 O15 -176(8) 8_766 . . 21_665 ?
O16 Cr1 O8 Cr1 180.000(0) 19_755 . . 14_776 ?
O16 Cr1 O8 Cr1 180.000(0) 11_755 . . 14_776 ?
O16 Cr1 O8 Cr1 180.000(0) . . . 3_755 ?
O16 Cr1 O8 Cr1 0.000(0) 19_755 . . 3_755 ?
O16 Cr1 O8 Cr1 0.000(0) . . . 14_776 ?
O16 Cr1 O8 Cr1 0.000(0) 11_755 . . 3_755 ?
