#------------------------------------------------------------------------------
#$Date: 2021-07-05 19:37:39 +0200 (lun 05 de jul de 2021) $
#$Revision: 267172 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/72/7707267.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_7707267
loop_
_publ_author_name
'Xiao, Wanru'
'Li, Shujun'
'Zhao, Yue'
'Ma, Yubin'
'Li, Na'
'Zhang, Jie'
'Chen, Xuenian'
_publ_section_title
;
 Multinuclear transition metal-containing polyoxometalates constructed
 from Nb/W mixed-addendum precursors: synthesis, structures and catalytic
 performance.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8690
_journal_page_last               8695
_journal_paper_doi               10.1039/d1dt00924a
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'Co4 Nb9 O193 P6 W45, 1(O)'
_chemical_formula_sum            'C9 H0.5 Co4 Nb9 O219.5 P6 W45'
_chemical_formula_weight         13151.57
_space_group_crystal_system      trigonal
_space_group_IT_number           147
_space_group_name_Hall           '-P 3'
_space_group_name_H-M_alt        'P -3'
_atom_sites_solution_primary     iterative
_audit_creation_date             2020-10-08
_audit_creation_method
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_audit_update_record
;
2020-11-14 deposited with the CCDC.	2021-04-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   33.8321(5)
_cell_length_b                   33.8321(5)
_cell_length_c                   13.5769(3)
_cell_measurement_reflns_used    9424
_cell_measurement_temperature    170.00(10)
_cell_measurement_theta_max      71.3000
_cell_measurement_theta_min      4.0040
_cell_volume                     13458.3(4)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_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    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      170.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0521
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -104.00 -50.00   1.00    5.00    --  -35.62-159.00 -97.00   54
  2  ω     39.00 124.00   1.00   35.00    --  107.12 -53.00 -73.00   85
  3  ω     40.00 124.00   1.00   35.00    --  107.12 -54.00 125.00   84
  4  ω     93.00 169.00   1.00   35.00    --  107.12  28.00  68.00   76
  5  ω     19.00  99.00   1.00    5.00    --   35.62  38.00 120.00   80
  6  ω     75.00 105.00   1.00    5.00    --   35.62 178.00  90.00   30
  7  ω     38.00  80.00   1.00   35.00    --  107.12 -95.00-180.00   42
  8  ω     69.00 104.00   1.00   35.00    --  107.12 -95.00-150.00   35
  9  ω    105.00 177.00   1.00   35.00    --  107.12 111.00  90.00   72
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0514841000
_diffrn_orient_matrix_UB_12      0.0189883000
_diffrn_orient_matrix_UB_13      -0.0164082000
_diffrn_orient_matrix_UB_21      0.0063652000
_diffrn_orient_matrix_UB_22      -0.0039337000
_diffrn_orient_matrix_UB_23      0.1111859000
_diffrn_orient_matrix_UB_31      -0.0088247000
_diffrn_orient_matrix_UB_32      -0.0488546000
_diffrn_orient_matrix_UB_33      -0.0153714000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0477
_diffrn_reflns_av_unetI/netI     0.0722
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            36548
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.552
_diffrn_reflns_theta_min         3.588
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    40.505
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61528
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    3.245
_exptl_crystal_description       prism
_exptl_crystal_F_000             11415
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         5.139
_refine_diff_density_min         -2.310
_refine_diff_density_rms         0.356
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     781
_refine_ls_number_reflns         17157
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0848
_refine_ls_R_factor_gt           0.0647
_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)+(0.0846P)²+338.0468P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1729
_refine_ls_wR_factor_ref         0.1877
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12489
_reflns_number_total             17157
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt00924a2.cif
_cod_data_source_block           xwr20190930-1
_cod_depositor_comments
'Adding full bibliography for 7707266--7707269.cif.'
_cod_original_cell_volume        13458.3(5)
_cod_original_formula_sum        'C9 H0.50 Co4 Nb9 O219.50 P6 W45'
_cod_database_code               7707267
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'P1 W1 Nb1 C1 O1 N1 Co1 B1'
_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   0.237
_shelx_estimated_absorpt_t_min   0.107
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Restrained distances
 Co2-O4
 2.1 with sigma of 0.02
 O3-Co2
 2.05 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
Uanis(O1) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O00W) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O4) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O3) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
3. Others
 Fixed Sof: O1(0.33333)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 1.701
_oxdiff_exptl_absorpt_empirical_full_min 0.673
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -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_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
W001 W 0.35374(3) 0.22418(3) 0.98612(6) 0.03378(18) Uani 1 1 d . . . . .
W002 W 0.41680(3) 0.18767(3) 0.68261(7) 0.03457(19) Uani 1 1 d . . . . .
W03 W 0.46786(3) 0.25025(3) 0.88562(6) 0.03337(18) Uani 1 1 d . . . . .
W04 W 0.30275(3) 0.16189(3) 0.78497(7) 0.03483(19) Uani 1 1 d . . . . .
W05 W 0.39306(3) 0.34728(3) 0.98853(7) 0.0378(2) Uani 1 1 d . . . . .
W06 W 0.28488(3) 0.21642(3) 0.56802(7) 0.0396(2) Uani 1 1 d . . . . .
W07 W 0.50706(3) 0.37182(3) 0.88878(7) 0.0397(2) Uani 1 1 d . . . . .
W08 W 0.26867(3) 0.26274(4) 0.99585(7) 0.0415(2) Uani 1 1 d . . . . .
W09 W 0.37753(3) 0.39694(3) 0.79112(8) 0.0408(2) Uani 1 1 d . . . . .
W0A W 0.32163(3) 0.32877(3) 0.57018(7) 0.0418(2) Uani 1 1 d . . . . .
W0B W 0.49159(3) 0.42176(3) 0.69003(8) 0.0441(2) Uani 1 1 d . . . . .
W0C W 0.21658(3) 0.19958(4) 0.79279(7) 0.0433(2) Uani 1 1 d . . . . .
W0D W 0.39951(3) 0.24180(3) 0.46817(7) 0.0413(2) Uani 1 1 d . . . . .
W0E W 0.43630(3) 0.35471(3) 0.47127(7) 0.0444(2) Uani 1 1 d . . . . .
W0F W 0.25314(3) 0.31318(4) 0.79458(8) 0.0447(2) Uani 1 1 d . . . . .
Nb1 Nb 0.56925(5) 0.32885(6) 0.73331(15) 0.0430(4) Uani 1 1 d . . . . .
Nb3 Nb 0.51793(6) 0.26635(6) 0.52842(14) 0.0455(4) Uani 1 1 d . . . . .
Nb2 Nb 0.55494(6) 0.38010(6) 0.53310(16) 0.0498(4) Uani 1 1 d . . . . .
Co1 Co 0.666667 0.333333 0.8620(4) 0.0392(12) Uani 1 3 d S T P . .
P00K P 0.33549(11) 0.27838(13) 0.7846(3) 0.0187(7) Uani 1 1 d . . . . .
P00L P 0.45658(13) 0.30565(13) 0.6778(3) 0.0239(8) Uani 1 1 d . . . . .
Co2 Co 0.6487(2) 0.4564(4) 0.3724(5) 0.127(3) Uani 1 1 d D . . . .
O00N O 0.2078(5) 0.2519(5) 0.7755(11) 0.045(3) Uani 1 1 d . . . . .
O00O O 0.4050(4) 0.2267(5) 0.9324(10) 0.039(3) Uani 1 1 d . . . . .
O00P O 0.3256(5) 0.3153(5) 1.0073(10) 0.040(3) Uani 1 1 d . . . . .
O00Q O 0.3418(4) 0.2400(4) 0.8227(8) 0.026(2) Uani 1 1 d . . . . .
O00R O 0.4375(5) 0.2615(4) 0.7398(9) 0.036(3) Uani 1 1 d . . . . .
O00S O 0.3148(4) 0.1659(5) 0.9232(10) 0.038(3) Uani 1 1 d . . . . .
O00T O 0.4445(5) 0.1954(4) 0.8105(11) 0.040(3) Uani 1 1 d . . . . .
O00U O 0.3316(4) 0.2776(4) 0.6708(9) 0.031(2) Uani 1 1 d . . . . .
O00V O 0.2985(4) 0.2286(5) 1.0035(10) 0.039(3) Uani 1 1 d . . . . .
O00W O 0.5056(4) 0.3157(4) 0.6355(9) 0.035(3) Uani 1 1 d . U . . .
O00X O 0.3700(4) 0.3260(4) 0.8248(9) 0.031(2) Uani 1 1 d . . . . .
O00Y O 0.3721(5) 0.3340(5) 0.5080(10) 0.045(3) Uani 1 1 d . . . . .
O00Z O 0.4503(4) 0.3691(5) 0.9356(10) 0.038(3) Uani 1 1 d . . . . .
O010 O 0.5223(5) 0.2774(4) 0.8138(10) 0.038(3) Uani 1 1 d . . . . .
O011 O 0.3400(4) 0.2349(5) 0.5039(10) 0.041(3) Uani 1 1 d . . . . .
O012 O 0.2373(4) 0.2105(5) 0.6631(11) 0.046(3) Uani 1 1 d . . . . .
O013 O 0.2513(5) 0.1703(5) 0.8171(11) 0.046(3) Uani 1 1 d . . . . .
O014 O 0.2464(5) 0.2995(5) 0.9337(11) 0.047(3) Uani 1 1 d . . . . .
O015 O 0.3113(5) 0.3619(5) 0.8214(11) 0.047(3) Uani 1 1 d . . . . .
O016 O 0.2188(6) 0.2113(6) 0.9323(12) 0.058(4) Uani 1 1 d . . . . .
O017 O 0.3599(5) 0.1722(5) 0.7538(10) 0.040(3) Uani 1 1 d . . . . .
O018 O 0.3852(5) 0.2873(6) 1.0017(10) 0.045(3) Uani 1 1 d . . . . .
O019 O 0.2713(5) 0.3127(5) 0.6636(10) 0.046(3) Uani 1 1 d . . . . .
O01A O 0.4733(5) 0.2174(5) 0.6203(9) 0.041(3) Uani 1 1 d . . . . .
O01B O 0.5499(5) 0.3659(5) 0.8169(12) 0.047(3) Uani 1 1 d . . . . .
O01C O 0.3594(5) 0.3740(5) 0.6655(12) 0.049(4) Uani 1 1 d . . . . .
O01D O 0.2977(4) 0.1813(5) 0.6565(11) 0.043(3) Uani 1 1 d . . . . .
O01E O 0.5172(5) 0.4249(5) 0.8163(14) 0.055(4) Uani 1 1 d . . . . .
O01F O 0.3871(5) 0.3950(5) 0.9276(12) 0.048(4) Uani 1 1 d . . . . .
O01G O 0.2865(4) 0.2669(5) 0.8273(9) 0.034(3) Uani 1 1 d . . . . .
O01H O 0.3562(5) 0.2056(5) 1.1016(12) 0.049(4) Uani 1 1 d . . . . .
O01I O 0.3900(5) 0.2030(4) 0.5749(10) 0.040(3) Uani 1 1 d . . . . .
O01J O 0.4364(4) 0.4124(5) 0.7591(12) 0.046(3) Uani 1 1 d . . . . .
O01K O 0.5642(5) 0.2858(5) 0.6343(12) 0.051(4) Uani 1 1 d . . . . .
O01L O 0.4647(4) 0.3469(4) 0.7389(10) 0.038(3) Uani 1 1 d . . . . .
O01M O 0.2830(6) 0.2686(6) 0.5158(11) 0.051(4) Uani 1 1 d . . . . .
O01N O 0.5350(5) 0.4150(5) 0.6229(13) 0.053(4) Uani 1 1 d . . . . .
O01O O 0.4021(5) 0.1327(5) 0.6579(12) 0.050(4) Uani 1 1 d . . . . .
O01P O 0.4962(5) 0.3642(5) 0.4662(13) 0.055(4) Uani 1 1 d . . . . .
O01Q O 0.4121(6) 0.2981(6) 0.4047(12) 0.057(4) Uani 1 1 d . . . . .
O01R O 0.2497(6) 0.1770(6) 0.4859(13) 0.061(4) Uani 1 1 d . . . . .
O01S O 0.4260(5) 0.2996(5) 0.5912(9) 0.037(3) Uani 1 1 d . . . . .
O01T O 0.4864(5) 0.2344(6) 0.9864(12) 0.052(4) Uani 1 1 d . . . . .
O01U O 0.4521(6) 0.3946(5) 0.5825(12) 0.052(4) Uani 1 1 d . . . . .
O01V O 0.3815(6) 0.2062(6) 0.3727(11) 0.054(4) Uani 1 1 d . . . . .
O01W O 0.5938(5) 0.3788(5) 0.6356(14) 0.056(4) Uani 1 1 d . . . . .
O01X O 0.4778(4) 0.3084(5) 0.9195(11) 0.040(3) Uani 1 1 d . . . . .
O01Y O 0.4610(5) 0.2568(6) 0.4610(12) 0.052(4) Uani 1 1 d . . . . .
O01Z O 0.3075(7) 0.3591(8) 0.4921(15) 0.070(5) Uani 1 1 d . . . . .
O020 O 0.2216(6) 0.3401(7) 0.7840(13) 0.061(4) Uani 1 1 d . . . . .
O021 O 0.4081(6) 0.3695(6) 1.1071(13) 0.058(4) Uani 1 1 d . . . . .
O022 O 0.5390(5) 0.3964(6) 0.9922(13) 0.055(4) Uani 1 1 d . . . . .
O023 O 0.5510(7) 0.3261(7) 0.4691(14) 0.070(5) Uani 1 1 d . . . . .
O024 O 0.2722(5) 0.1045(6) 0.7724(13) 0.056(4) Uani 1 1 d . . . . .
O025 O 0.3817(6) 0.4498(5) 0.7810(13) 0.056(4) Uani 1 1 d . . . . .
O2 O 0.6194(5) 0.3401(6) 0.7958(14) 0.058(4) Uani 1 1 d . . . . .
O027 O 0.2465(6) 0.2580(7) 1.1123(14) 0.062(4) Uani 1 1 d . . . . .
O028 O 0.4381(6) 0.3887(6) 0.3739(12) 0.060(4) Uani 1 1 d . . . . .
O029 O 0.5131(7) 0.4791(6) 0.6673(18) 0.076(6) Uani 1 1 d . . . . .
O02A O 0.1609(6) 0.1539(7) 0.7816(16) 0.069(5) Uani 1 1 d . . . . .
O5 O 0.5948(7) 0.4251(7) 0.4567(16) 0.076(6) Uani 1 1 d . . . . .
O6 O 0.5325(6) 0.2351(6) 0.4520(14) 0.063(5) Uani 1 1 d . . . . .
O1 O 0.672(3) 0.368(3) 0.995(6) 0.10(2) Uani 0.3333 1 d . U P . .
O4 O 0.658(3) 0.428(3) 0.245(4) 0.39(3) Uani 1 1 d D U . . .
O7 O 0.666667 0.333333 0.560(5) 0.13(2) Uani 1 3 d S T P . .
O3 O 0.662(2) 0.5224(12) 0.404(5) 0.29(3) Uani 1 1 d D U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nb Nb -0.1121 2.4826 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -5.4734 5.5774 '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
_geom_angle_publ_flag
O00O W001 O00Q 83.2(5) . . ?
O00O W001 O00S 91.0(6) . . ?
O00O W001 O00V 162.5(5) . . ?
O00O W001 O018 90.4(6) . . ?
O00S W001 O00Q 73.2(4) . . ?
O00S W001 O00V 86.7(6) . . ?
O00V W001 O00Q 79.6(5) . . ?
O018 W001 O00Q 84.9(5) . . ?
O018 W001 O00S 157.7(6) . . ?
O018 W001 O00V 85.4(6) . . ?
O01H W001 O00O 99.3(6) . . ?
O01H W001 O00Q 172.3(6) . . ?
O01H W001 O00S 99.4(7) . . ?
O01H W001 O00V 98.2(6) . . ?
O01H W001 O018 102.3(7) . . ?
O00T W002 O00R 72.2(5) . . ?
O00T W002 O017 86.5(6) . . ?
O017 W002 O00R 81.6(5) . . ?
O01A W002 O00R 84.0(5) . . ?
O01A W002 O00T 92.2(6) . . ?
O01A W002 O017 165.3(6) . . ?
O01A W002 O01I 90.2(6) . . ?
O01I W002 O00R 84.0(5) . . ?
O01I W002 O00T 155.7(5) . . ?
O01I W002 O017 85.1(6) . . ?
O01O W002 O00R 172.2(6) . . ?
O01O W002 O00T 100.5(7) . . ?
O01O W002 O017 95.3(6) . . ?
O01O W002 O01A 99.3(7) . . ?
O01O W002 O01I 103.0(7) . . ?
O00O W03 O00R 82.3(5) . . ?
O00T W03 O00O 86.5(6) . . ?
O00T W03 O00R 72.8(5) . . ?
O010 W03 O00O 165.4(6) . . ?
O010 W03 O00R 83.3(5) . . ?
O010 W03 O00T 91.5(6) . . ?
O010 W03 O01X 89.8(5) . . ?
O01T W03 O00O 96.2(7) . . ?
O01T W03 O00R 172.1(6) . . ?
O01T W03 O00T 99.4(7) . . ?
O01T W03 O010 98.4(7) . . ?
O01T W03 O01X 103.4(7) . . ?
O01X W03 O00O 86.4(6) . . ?
O01X W03 O00R 84.3(5) . . ?
O01X W03 O00T 156.7(6) . . ?
O00S W04 O00Q 74.0(5) . . ?
O00S W04 O013 86.8(6) . . ?
O013 W04 O00Q 80.1(5) . . ?
O017 W04 O00Q 83.6(5) . . ?
O017 W04 O00S 92.6(6) . . ?
O017 W04 O013 163.2(6) . . ?
O017 W04 O01D 89.5(6) . . ?
O01D W04 O00Q 84.8(5) . . ?
O01D W04 O00S 158.3(6) . . ?
O01D W04 O013 85.1(6) . . ?
O024 W04 O00Q 172.9(6) . . ?
O024 W04 O00S 99.7(7) . . ?
O024 W04 O013 96.4(7) . . ?
O024 W04 O017 100.2(7) . . ?
O024 W04 O01D 101.2(7) . . ?
O00P W05 O00X 80.8(5) . . ?
O00Z W05 O00P 163.3(6) . . ?
O00Z W05 O00X 82.8(5) . . ?
O00Z W05 O018 91.3(6) . . ?
O00Z W05 O01F 91.5(6) . . ?
O018 W05 O00P 84.2(6) . . ?
O018 W05 O00X 85.1(5) . . ?
O01F W05 O00P 86.5(6) . . ?
O01F W05 O00X 72.0(5) . . ?
O01F W05 O018 156.4(6) . . ?
O021 W05 O00P 97.1(7) . . ?
O021 W05 O00X 171.4(7) . . ?
O021 W05 O00Z 99.6(7) . . ?
O021 W05 O018 103.1(7) . . ?
O021 W05 O01F 99.6(8) . . ?
O011 W06 O00U 82.0(5) . . ?
O011 W06 O012 163.7(6) . . ?
O011 W06 O01D 90.2(6) . . ?
O011 W06 O01M 90.3(7) . . ?
O012 W06 O00U 81.7(5) . . ?
O01D W06 O00U 84.9(5) . . ?
O01D W06 O012 87.3(6) . . ?
O01D W06 O01M 158.8(6) . . ?
O01M W06 O00U 74.1(5) . . ?
O01M W06 O012 86.4(7) . . ?
O01R W06 O00U 172.5(7) . . ?
O01R W06 O011 98.6(8) . . ?
O01R W06 O012 97.6(8) . . ?
O01R W06 O01D 102.5(8) . . ?
O01R W06 O01M 98.4(8) . . ?
O00Z W07 O01L 82.0(5) . . ?
O01B W07 O00Z 164.5(6) . . ?
O01B W07 O01E 92.8(7) . . ?
O01B W07 O01L 82.8(6) . . ?
O01B W07 O01X 89.3(6) . . ?
O01E W07 O00Z 85.6(6) . . ?
O01E W07 O01L 71.9(6) . . ?
O01X W07 O00Z 86.1(5) . . ?
O01X W07 O01E 155.9(6) . . ?
O01X W07 O01L 84.6(5) . . ?
O022 W07 O00Z 96.9(7) . . ?
O022 W07 O01B 98.5(7) . . ?
O022 W07 O01E 101.1(8) . . ?
O022 W07 O01L 172.9(7) . . ?
O022 W07 O01X 102.3(7) . . ?
O00P W08 O00V 88.0(6) . . ?
O00P W08 O014 88.4(6) . . ?
O00P W08 O016 157.4(6) . . ?
O00P W08 O01G 84.9(5) . . ?
O00V W08 O014 156.7(6) . . ?
O00V W08 O016 88.1(7) . . ?
O00V W08 O01G 83.7(5) . . ?
O014 W08 O01G 73.0(5) . . ?
O016 W08 O014 86.5(7) . . ?
O016 W08 O01G 72.5(6) . . ?
O027 W08 O00P 101.9(8) . . ?
O027 W08 O00V 103.6(7) . . ?
O027 W08 O014 99.7(7) . . ?
O027 W08 O016 100.7(8) . . ?
O027 W08 O01G 170.0(6) . . ?
O015 W09 O00X 80.5(5) . . ?
O01C W09 O00X 84.6(5) . . ?
O01C W09 O015 84.4(6) . . ?
O01C W09 O01F 156.7(6) . . ?
O01F W09 O00X 72.8(5) . . ?
O01F W09 O015 86.5(6) . . ?
O01J W09 O00X 83.3(5) . . ?
O01J W09 O015 163.1(6) . . ?
O01J W09 O01C 89.2(7) . . ?
O01J W09 O01F 93.5(7) . . ?
O025 W09 O00X 173.1(7) . . ?
O025 W09 O015 96.8(7) . . ?
O025 W09 O01C 101.5(7) . . ?
O025 W09 O01F 100.8(7) . . ?
O025 W09 O01J 99.8(7) . . ?
O00Y W0A O00U 82.5(5) . . ?
O00Y W0A O019 163.5(6) . . ?
O00Y W0A O01C 91.0(7) . . ?
O00Y W0A O01M 91.8(7) . . ?
O019 W0A O00U 81.1(5) . . ?
O01C W0A O00U 85.0(5) . . ?
O01C W0A O019 85.7(6) . . ?
O01C W0A O01M 157.8(6) . . ?
O01M W0A O00U 73.6(5) . . ?
O01M W0A O019 85.4(7) . . ?
O01Z W0A O00U 171.9(8) . . ?
O01Z W0A O00Y 100.6(8) . . ?
O01Z W0A O019 95.9(7) . . ?
O01Z W0A O01C 102.4(9) . . ?
O01Z W0A O01M 98.7(9) . . ?
O01E W0B O01J 87.1(7) . . ?
O01E W0B O01L 73.9(5) . . ?
O01J W0B O01L 82.2(5) . . ?
O01N W0B O01E 94.8(8) . . ?
O01N W0B O01J 165.7(6) . . ?
O01N W0B O01L 84.7(5) . . ?
O01N W0B O01U 88.3(7) . . ?
O01U W0B O01E 157.1(6) . . ?
O01U W0B O01J 84.6(6) . . ?
O01U W0B O01L 83.9(5) . . ?
O029 W0B O01E 100.0(9) . . ?
O029 W0B O01J 95.7(7) . . ?
O029 W0B O01L 173.6(9) . . ?
O029 W0B O01N 97.9(7) . . ?
O029 W0B O01U 102.0(9) . . ?
O00N W0C O01G 71.5(5) . . ?
O012 W0C O00N 85.4(7) . . ?
O012 W0C O013 89.9(6) . . ?
O012 W0C O016 156.2(7) . . ?
O012 W0C O01G 84.3(5) . . ?
O013 W0C O00N 154.9(6) . . ?
O013 W0C O016 88.1(7) . . ?
O013 W0C O01G 83.5(5) . . ?
O016 W0C O00N 86.5(7) . . ?
O016 W0C O01G 72.0(6) . . ?
O02A W0C O00N 101.8(8) . . ?
O02A W0C O012 103.1(8) . . ?
O02A W0C O013 103.2(8) . . ?
O02A W0C O016 100.5(8) . . ?
O02A W0C O01G 169.9(7) . . ?
O011 W0D O01S 82.4(5) . . ?
O01I W0D O011 85.4(6) . . ?
O01I W0D O01Q 155.7(6) . . ?
O01I W0D O01S 84.0(5) . . ?
O01I W0D O01Y 90.5(7) . . ?
O01Q W0D O011 86.2(7) . . ?
O01Q W0D O01S 72.4(6) . . ?
O01V W0D O011 97.1(7) . . ?
O01V W0D O01I 102.9(7) . . ?
O01V W0D O01Q 100.7(8) . . ?
O01V W0D O01S 173.0(6) . . ?
O01V W0D O01Y 96.4(8) . . ?
O01Y W0D O011 166.5(7) . . ?
O01Y W0D O01Q 92.5(8) . . ?
O01Y W0D O01S 84.4(6) . . ?
O00Y W0E O01S 81.1(5) . . ?
O01P W0E O00Y 164.1(6) . . ?
O01P W0E O01Q 92.2(8) . . ?
O01P W0E O01S 83.2(6) . . ?
O01P W0E O01U 90.6(7) . . ?
O01Q W0E O00Y 85.4(7) . . ?
O01Q W0E O01S 73.2(6) . . ?
O01Q W0E O01U 156.3(6) . . ?
O01U W0E O00Y 85.5(6) . . ?
O01U W0E O01S 83.8(5) . . ?
O028 W0E O00Y 95.5(7) . . ?
O028 W0E O01P 100.4(8) . . ?
O028 W0E O01Q 99.3(8) . . ?
O028 W0E O01S 172.0(7) . . ?
O028 W0E O01U 103.3(8) . . ?
O00N W0F O014 86.4(7) . . ?
O00N W0F O019 87.2(7) . . ?
O00N W0F O01G 72.3(5) . . ?
O014 W0F O01G 72.4(5) . . ?
O015 W0F O00N 156.9(6) . . ?
O015 W0F O014 88.1(6) . . ?
O015 W0F O019 89.3(6) . . ?
O015 W0F O01G 84.7(6) . . ?
O019 W0F O014 157.0(6) . . ?
O019 W0F O01G 84.6(5) . . ?
O020 W0F O00N 101.1(7) . . ?
O020 W0F O014 100.3(8) . . ?
O020 W0F O015 102.0(8) . . ?
O020 W0F O019 102.5(7) . . ?
O020 W0F O01G 170.2(7) . . ?
O010 Nb1 O00W 83.7(5) . . ?
O010 Nb1 O01B 82.6(5) . . ?
O01B Nb1 O00W 83.4(5) . . ?
O01K Nb1 O00W 74.9(5) . . ?
O01K Nb1 O010 89.5(6) . . ?
O01K Nb1 O01B 157.6(6) . . ?
O01K Nb1 O01W 91.1(7) . . ?
O01W Nb1 O00W 74.9(6) . . ?
O01W Nb1 O010 157.6(6) . . ?
O01W Nb1 O01B 88.5(7) . . ?
O2 Nb1 O00W 174.7(7) . . ?
O2 Nb1 O010 100.7(7) . . ?
O2 Nb1 O01B 99.9(7) . . ?
O2 Nb1 O01K 102.2(7) . . ?
O2 Nb1 O01W 101.0(7) . . ?
O01A Nb3 O00W 83.0(5) . . ?
O01K Nb3 O00W 73.4(5) . . ?
O01K Nb3 O01A 88.1(6) . . ?
O01K Nb3 O01Y 157.0(6) . . ?
O01Y Nb3 O00W 84.4(6) . . ?
O01Y Nb3 O01A 83.4(6) . . ?
O023 Nb3 O00W 74.7(7) . . ?
O023 Nb3 O01A 157.1(7) . . ?
O023 Nb3 O01K 90.5(8) . . ?
O023 Nb3 O01Y 89.2(8) . . ?
O6 Nb3 O00W 174.3(7) . . ?
O6 Nb3 O01A 101.2(7) . . ?
O6 Nb3 O01K 102.7(8) . . ?
O6 Nb3 O01Y 99.9(9) . . ?
O6 Nb3 O023 101.5(8) . . ?
O01N Nb2 O00W 84.1(5) . . ?
O01P Nb2 O00W 82.7(5) . . ?
O01P Nb2 O01N 81.7(7) . . ?
O01W Nb2 O00W 74.7(5) . . ?
O01W Nb2 O01N 90.5(7) . . ?
O01W Nb2 O01P 156.7(6) . . ?
O01W Nb2 O023 91.6(8) . . ?
O023 Nb2 O00W 73.8(6) . . ?
O023 Nb2 O01N 156.4(6) . . ?
O023 Nb2 O01P 87.2(8) . . ?
O5 Nb2 O00W 174.3(7) . . ?
O5 Nb2 O01N 100.6(8) . . ?
O5 Nb2 O01P 101.1(9) . . ?
O5 Nb2 O01W 101.9(9) . . ?
O5 Nb2 O023 101.9(9) . . ?
O2 Co1 O2 100.3(7) 2_655 3_665 ?
O2 Co1 O2 100.3(7) 2_655 . ?
O2 Co1 O2 100.3(7) 3_665 . ?
O2 Co1 O1 100(2) 2_655 2_655 ?
O2 Co1 O1 99(2) 3_665 . ?
O2 Co1 O1 99(2) . 2_655 ?
O2 Co1 O1 149(2) 3_665 2_655 ?
O2 Co1 O1 99(2) 2_655 3_665 ?
O2 Co1 O1 149(2) 2_655 . ?
O2 Co1 O1 100(2) 3_665 3_665 ?
O2 Co1 O1 149(2) . 3_665 ?
O2 Co1 O1 100(2) . . ?
O1 Co1 O1 54(4) 3_665 . ?
O1 Co1 O1 54(4) 3_665 2_655 ?
O1 Co1 O1 54(4) 2_655 . ?
O00Q P00K O00U 112.0(6) . . ?
O00Q P00K O00X 114.7(6) . . ?
O00Q P00K O01G 104.0(7) . . ?
O00U P00K O01G 106.6(7) . . ?
O00X P00K O00U 112.6(7) . . ?
O00X P00K O01G 105.9(7) . . ?
O00R P00L O00W 106.5(7) . . ?
O01L P00L O00R 112.6(7) . . ?
O01L P00L O00W 107.6(7) . . ?
O01S P00L O00R 111.5(8) . . ?
O01S P00L O00W 108.1(7) . . ?
O01S P00L O01L 110.3(7) . . ?
O5 Co2 O6 107.6(10) . 3_665 ?
O5 Co2 O4 124(3) . . ?
O5 Co2 O3 96(2) . . ?
O6 Co2 O4 101(3) 3_665 . ?
O6 Co2 O3 90(2) 3_665 . ?
O3 Co2 O4 132(3) . . ?
W0F O00N W0C 124.9(7) . . ?
W001 O00O W03 161.4(9) . . ?
W08 O00P W05 149.7(8) . . ?
W04 O00Q W001 90.8(4) . . ?
P00K O00Q W001 129.1(6) . . ?
P00K O00Q W04 130.7(6) . . ?
W03 O00R W002 91.6(4) . . ?
P00L O00R W002 127.0(7) . . ?
P00L O00R W03 127.6(8) . . ?
W04 O00S W001 121.2(6) . . ?
W03 O00T W002 123.4(7) . . ?
W06 O00U W0A 91.3(4) . . ?
P00K O00U W06 128.6(7) . . ?
P00K O00U W0A 127.4(7) . . ?
W08 O00V W001 149.9(7) . . ?
Nb1 O00W Nb3 90.7(4) . . ?
Nb1 O00W Nb2 90.0(4) . . ?
Nb3 O00W Nb2 89.8(4) . . ?
P00L O00W Nb1 125.3(7) . . ?
P00L O00W Nb3 125.7(7) . . ?
P00L O00W Nb2 124.5(7) . . ?
W09 O00X W05 91.2(4) . . ?
P00K O00X W05 128.2(6) . . ?
P00K O00X W09 130.0(7) . . ?
W0A O00Y W0E 162.3(9) . . ?
W05 O00Z W07 161.1(8) . . ?
W03 O010 Nb1 150.8(7) . . ?
W06 O011 W0D 161.6(8) . . ?
W0C O012 W06 146.9(8) . . ?
W0C O013 W04 149.9(8) . . ?
W0F O014 W08 122.9(8) . . ?
W0F O015 W09 149.8(9) . . ?
W08 O016 W0C 123.7(8) . . ?
W04 O017 W002 163.3(8) . . ?
W001 O018 W05 154.1(8) . . ?
W0F O019 W0A 147.8(8) . . ?
W002 O01A Nb3 150.4(8) . . ?
W07 O01B Nb1 151.7(9) . . ?
W09 O01C W0A 154.9(9) . . ?
W06 O01D W04 152.9(8) . . ?
W0B O01E W07 123.1(8) . . ?
W09 O01F W05 123.1(7) . . ?
W08 O01G W0C 91.8(4) . . ?
W08 O01G W0F 91.7(4) . . ?
W0C O01G W0F 91.2(4) . . ?
P00K O01G W08 124.5(6) . . ?
P00K O01G W0C 124.9(7) . . ?
P00K O01G W0F 122.9(7) . . ?
W0D O01I W002 147.0(8) . . ?
W09 O01J W0B 164.4(10) . . ?
Nb1 O01K Nb3 120.9(7) . . ?
W0B O01L W07 91.2(5) . . ?
P00L O01L W07 126.1(7) . . ?
P00L O01L W0B 129.5(8) . . ?
W06 O01M W0A 120.6(7) . . ?
W0B O01N Nb2 152.6(10) . . ?
W0E O01P Nb2 150.1(10) . . ?
W0E O01Q W0D 123.7(9) . . ?
W0E O01S W0D 90.6(4) . . ?
P00L O01S W0D 127.6(8) . . ?
P00L O01S W0E 127.4(8) . . ?
W0B O01U W0E 146.9(9) . . ?
Nb2 O01W Nb1 120.3(8) . . ?
W03 O01X W07 147.7(8) . . ?
W0D O01Y Nb3 149.6(9) . . ?
Nb3 O023 Nb2 121.6(9) . . ?
Nb1 O2 Co1 163.2(10) . . ?
Nb2 O5 Co2 155.4(12) . . ?
Nb3 O6 Co2 173.0(11) . 2_655 ?
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
W001 O00O 1.844(13) . ?
W001 O00Q 2.364(11) . ?
W001 O00S 1.937(15) . ?
W001 O00V 1.963(13) . ?
W001 O018 1.861(17) . ?
W001 O01H 1.707(15) . ?
W002 O00R 2.362(13) . ?
W002 O00T 1.927(15) . ?
W002 O017 1.976(14) . ?
W002 O01A 1.861(13) . ?
W002 O01I 1.924(15) . ?
W002 O01O 1.702(16) . ?
W03 O00O 1.967(13) . ?
W03 O00R 2.347(12) . ?
W03 O00T 1.909(14) . ?
W03 O010 1.869(13) . ?
W03 O01T 1.700(14) . ?
W03 O01X 1.880(15) . ?
W04 O00Q 2.346(11) . ?
W04 O00S 1.911(14) . ?
W04 O013 1.947(13) . ?
W04 O017 1.834(14) . ?
W04 O01D 1.902(16) . ?
W04 O024 1.691(18) . ?
W05 O00P 1.993(13) . ?
W05 O00X 2.346(12) . ?
W05 O00Z 1.839(13) . ?
W05 O018 1.920(16) . ?
W05 O01F 1.912(15) . ?
W05 O021 1.741(17) . ?
W06 O00U 2.336(12) . ?
W06 O011 1.860(13) . ?
W06 O012 1.994(15) . ?
W06 O01D 1.886(15) . ?
W06 O01M 1.932(15) . ?
W06 O01R 1.688(16) . ?
W07 O00Z 1.980(14) . ?
W07 O01B 1.840(14) . ?
W07 O01E 1.923(15) . ?
W07 O01L 2.386(14) . ?
W07 O01X 1.906(14) . ?
W07 O022 1.711(17) . ?
W08 O00P 1.864(15) . ?
W08 O00V 1.878(13) . ?
W08 O014 1.939(14) . ?
W08 O016 1.919(17) . ?
W08 O01G 2.353(13) . ?
W08 O027 1.723(18) . ?
W09 O00X 2.330(11) . ?
W09 O015 1.984(15) . ?
W09 O01C 1.848(17) . ?
W09 O01F 1.888(17) . ?
W09 O01J 1.840(13) . ?
W09 O025 1.729(14) . ?
W0A O00U 2.357(11) . ?
W0A O00Y 1.834(14) . ?
W0A O019 1.968(15) . ?
W0A O01C 1.921(18) . ?
W0A O01M 1.934(18) . ?
W0A O01Z 1.701(18) . ?
W0B O01E 1.899(17) . ?
W0B O01J 1.969(14) . ?
W0B O01L 2.319(12) . ?
W0B O01N 1.838(14) . ?
W0B O01U 1.879(19) . ?
W0B O029 1.726(18) . ?
W0C O00N 1.950(13) . ?
W0C O012 1.862(15) . ?
W0C O013 1.907(14) . ?
W0C O016 1.929(17) . ?
W0C O01G 2.371(13) . ?
W0C O02A 1.747(18) . ?
W0D O011 1.969(13) . ?
W0D O01I 1.872(14) . ?
W0D O01Q 1.933(16) . ?
W0D O01S 2.379(13) . ?
W0D O01V 1.664(16) . ?
W0D O01Y 1.881(15) . ?
W0E O00Y 1.982(15) . ?
W0E O01P 1.889(16) . ?
W0E O01Q 1.895(18) . ?
W0E O01S 2.367(13) . ?
W0E O01U 1.915(17) . ?
W0E O028 1.733(16) . ?
W0F O00N 1.882(15) . ?
W0F O014 1.931(14) . ?
W0F O015 1.866(17) . ?
W0F O019 1.885(14) . ?
W0F O01G 2.384(12) . ?
W0F O020 1.721(15) . ?
Nb1 O00W 2.376(13) . ?
Nb1 O010 1.996(13) . ?
Nb1 O01B 2.027(15) . ?
Nb1 O01K 1.926(17) . ?
Nb1 O01W 1.975(14) . ?
Nb1 O2 1.761(17) . ?
Nb3 O00W 2.403(13) . ?
Nb3 O01A 2.019(13) . ?
Nb3 O01K 1.980(17) . ?
Nb3 O01Y 2.007(15) . ?
Nb3 O023 1.930(18) . ?
Nb3 O6 1.721(16) . ?
Nb2 O00W 2.415(13) . ?
Nb2 O01N 2.032(16) . ?
Nb2 O01P 1.998(17) . ?
Nb2 O01W 1.929(17) . ?
Nb2 O023 1.97(2) . ?
Nb2 O5 1.778(16) . ?
Co1 O2 1.945(17) . ?
Co1 O2 1.945(17) 3_665 ?
Co1 O2 1.945(17) 2_655 ?
Co1 O1 2.12(8) 3_665 ?
Co1 O1 2.12(8) 2_655 ?
Co1 O1 2.12(8) . ?
P00K O00Q 1.508(11) . ?
P00K O00U 1.551(12) . ?
P00K O00X 1.541(13) . ?
P00K O01G 1.609(11) . ?
P00L O00R 1.546(12) . ?
P00L O00W 1.621(13) . ?
P00L O01L 1.527(15) . ?
P00L O01S 1.510(14) . ?
Co2 O5 1.954(17) . ?
Co2 O6 1.988(17) 3_665 ?
Co2 O4 2.09(2) . ?
Co2 O3 2.09(2) . ?
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
O00N W0C O012 W06 134.2(16) . . . . ?
O00N W0F O015 W09 56(3) . . . . ?
O00N W0F O019 W0A -134.7(16) . . . . ?
O00O W001 O018 W05 129.7(18) . . . . ?
O00O W03 O010 Nb1 45(3) . . . . ?
O00O W03 O01X W07 -143.5(14) . . . . ?
O00P W05 O00Z W07 -78(3) . . . . ?
O00P W08 O00V W001 -24.3(16) . . . . ?
O00Q W001 O00O W03 88(2) . . . . ?
O00Q W001 O018 W05 46.6(17) . . . . ?
O00Q W04 O017 W002 -88(3) . . . . ?
O00Q P00K O00U W06 49.8(10) . . . . ?
O00Q P00K O00U W0A -179.8(7) . . . . ?
O00Q P00K O00X W05 -47.0(11) . . . . ?
O00Q P00K O00X W09 179.0(7) . . . . ?
O00Q P00K O01G W08 61.6(9) . . . . ?
O00Q P00K O01G W0C -60.2(9) . . . . ?
O00Q P00K O01G W0F -179.1(7) . . . . ?
O00R W002 O01A Nb3 -55.4(16) . . . . ?
O00R W03 O010 Nb1 54.7(16) . . . . ?
O00R W03 O01X W07 -60.8(14) . . . . ?
O00R P00L O00W Nb1 -60.5(10) . . . . ?
O00R P00L O00W Nb3 61.3(10) . . . . ?
O00R P00L O00W Nb2 -179.5(8) . . . . ?
O00R P00L O01L W07 51.7(11) . . . . ?
O00R P00L O01L W0B -179.1(8) . . . . ?
O00R P00L O01S W0D -53.5(11) . . . . ?
O00R P00L O01S W0E 179.1(8) . . . . ?
O00S W001 O00O W03 161(2) . . . . ?
O00S W001 O018 W05 36(3) . . . . ?
O00S W04 O017 W002 -162(3) . . . . ?
O00T W002 O01A Nb3 -127.2(17) . . . . ?
O00T W03 O010 Nb1 127.2(17) . . . . ?
O00T W03 O01X W07 -71(2) . . . . ?
O00U W06 O011 W0D 86(3) . . . . ?
O00U W06 O01D W04 48.4(17) . . . . ?
O00U W0A O00Y W0E -89(3) . . . . ?
O00U P00K O00Q W001 176.5(7) . . . . ?
O00U P00K O00Q W04 -47.4(11) . . . . ?
O00U P00K O00X W05 -176.7(7) . . . . ?
O00U P00K O00X W09 49.3(10) . . . . ?
O00U P00K O01G W08 -179.8(8) . . . . ?
O00U P00K O01G W0C 58.3(9) . . . . ?
O00U P00K O01G W0F -60.6(9) . . . . ?
O00V W001 O00O W03 79(3) . . . . ?
O00V W001 O018 W05 -33.3(18) . . . . ?
O00V W08 O00P W05 26.4(16) . . . . ?
O00W P00L O00R W002 -64.1(10) . . . . ?
O00W P00L O00R W03 64.7(10) . . . . ?
O00W P00L O01L W07 -65.4(10) . . . . ?
O00W P00L O01L W0B 63.8(10) . . . . ?
O00W P00L O01S W0D 63.2(10) . . . . ?
O00W P00L O01S W0E -64.2(10) . . . . ?
O00X W05 O00Z W07 -89(2) . . . . ?
O00X W09 O01C W0A 46.6(17) . . . . ?
O00X W09 O01F W05 9.1(7) . . . . ?
O00X W09 O01J W0B 85(3) . . . . ?
O00X P00K O00Q W001 46.6(10) . . . . ?
O00X P00K O00Q W04 -177.3(7) . . . . ?
O00X P00K O00U W06 -179.2(7) . . . . ?
O00X P00K O00U W0A -48.7(10) . . . . ?
O00X P00K O01G W08 -59.7(9) . . . . ?
O00X P00K O01G W0C 178.5(7) . . . . ?
O00X P00K O01G W0F 59.6(9) . . . . ?
O00Y W0E O01P Nb2 -50(4) . . . . ?
O00Y W0E O01Q W0D -84.6(11) . . . . ?
O00Z W07 O01B Nb1 -44(3) . . . . ?
O010 W03 O01X W07 22.5(14) . . . . ?
O010 Nb1 O2 Co1 47(4) . . . . ?
O011 W06 O01D W04 130.3(17) . . . . ?
O011 W0D O01I W002 -144.2(13) . . . . ?
O011 W0D O01Y Nb3 40(4) . . . . ?
O012 W06 O011 W0D 82(4) . . . . ?
O012 W06 O01D W04 -33.6(17) . . . . ?
O013 W04 O017 W002 -74(4) . . . . ?
O013 W0C O012 W06 -21.2(16) . . . . ?
O014 W08 O00P W05 -130.5(16) . . . . ?
O014 W08 O00V W001 57(3) . . . . ?
O014 W0F O00N W0C -72.5(10) . . . . ?
O014 W0F O015 W09 132.2(16) . . . . ?
O014 W0F O019 W0A -61(3) . . . . ?
O015 W09 O01C W0A -34.3(18) . . . . ?
O015 W09 O01F W05 90.2(9) . . . . ?
O015 W09 O01J W0B 68(4) . . . . ?
O015 W0F O00N W0C 4(2) . . . . ?
O015 W0F O019 W0A 22.5(16) . . . . ?
O016 W08 O00P W05 -54(3) . . . . ?
O016 W08 O00V W001 133.5(17) . . . . ?
O016 W0C O012 W06 64(3) . . . . ?
O017 W002 O01A Nb3 -43(3) . . . . ?
O018 W001 O00O W03 3(2) . . . . ?
O018 W05 O00Z W07 -4(2) . . . . ?
O019 W0A O00Y W0E -83(4) . . . . ?
O019 W0F O00N W0C 85.5(10) . . . . ?
O019 W0F O015 W09 -25.0(16) . . . . ?
O01B Nb1 O2 Co1 132(4) . . . . ?
O01C W09 O01F W05 23(2) . . . . ?
O01C W09 O01J W0B 1(3) . . . . ?
O01C W0A O00Y W0E -5(3) . . . . ?
O01D W04 O017 W002 -3(3) . . . . ?
O01D W06 O011 W0D 1(3) . . . . ?
O01E W07 O01B Nb1 -127.3(18) . . . . ?
O01E W0B O01N Nb2 119(2) . . . . ?
O01E W0B O01U W0E -73(2) . . . . ?
O01F W05 O00Z W07 -161(2) . . . . ?
O01F W09 O01C W0A 33(3) . . . . ?
O01F W09 O01J W0B 157(3) . . . . ?
O01G W08 O00P W05 -57.4(15) . . . . ?
O01G W08 O00V W001 60.8(16) . . . . ?
O01G W0C O012 W06 62.4(16) . . . . ?
O01G W0F O00N W0C 0.2(8) . . . . ?
O01G W0F O015 W09 59.7(16) . . . . ?
O01G W0F O019 W0A -62.2(16) . . . . ?
O01G P00K O00Q W001 -68.7(9) . . . . ?
O01G P00K O00Q W04 67.4(10) . . . . ?
O01G P00K O00U W06 -63.4(9) . . . . ?
O01G P00K O00U W0A 67.1(10) . . . . ?
O01G P00K O00X W05 67.2(9) . . . . ?
O01G P00K O00X W09 -66.9(10) . . . . ?
O01H W001 O00O W03 -99(2) . . . . ?
O01H W001 O018 W05 -130.7(18) . . . . ?
O01I W002 O01A Nb3 28.6(17) . . . . ?
O01I W0D O01Y Nb3 -31.4(19) . . . . ?
O01J W09 O01C W0A 130.0(18) . . . . ?
O01J W09 O01F W05 -72.8(9) . . . . ?
O01J W0B O01E W07 84.6(10) . . . . ?
O01J W0B O01N Nb2 22(4) . . . . ?
O01J W0B O01U W0E -142.6(14) . . . . ?
O01K Nb1 O2 Co1 -44(4) . . . . ?
O01L W07 O01B Nb1 -56.0(18) . . . . ?
O01L W0B O01E W07 1.9(9) . . . . ?
O01L W0B O01N Nb2 46.2(19) . . . . ?
O01L W0B O01U W0E -59.8(14) . . . . ?
O01L P00L O00R W002 178.1(8) . . . . ?
O01L P00L O00R W03 -53.1(11) . . . . ?
O01L P00L O00W Nb1 60.5(10) . . . . ?
O01L P00L O00W Nb3 -177.7(7) . . . . ?
O01L P00L O00W Nb2 -58.5(9) . . . . ?
O01L P00L O01S W0D -179.4(8) . . . . ?
O01L P00L O01S W0E 53.3(11) . . . . ?
O01M W06 O011 W0D 160(3) . . . . ?
O01M W06 O01D W04 39(3) . . . . ?
O01M W0A O00Y W0E -163(3) . . . . ?
O01N W0B O01E W07 -81.1(10) . . . . ?
O01N W0B O01U W0E 25.0(14) . . . . ?
O01N Nb2 O5 Co2 151(4) . . . . ?
O01O W002 O01A Nb3 131.8(17) . . . . ?
O01P W0E O01Q W0D 79.7(11) . . . . ?
O01P Nb2 O5 Co2 -125(4) . . . . ?
O01Q W0D O01I W002 -74(2) . . . . ?
O01Q W0D O01Y Nb3 124.5(19) . . . . ?
O01Q W0E O01P Nb2 -130.6(18) . . . . ?
O01R W06 O011 W0D -102(3) . . . . ?
O01R W06 O01D W04 -130.8(18) . . . . ?
O01S W0D O01I W002 -61.4(13) . . . . ?
O01S W0D O01Y Nb3 52.5(19) . . . . ?
O01S W0E O01P Nb2 -57.8(17) . . . . ?
O01S W0E O01Q W0D -2.5(9) . . . . ?
O01S P00L O00R W002 53.6(11) . . . . ?
O01S P00L O00R W03 -177.6(8) . . . . ?
O01S P00L O00W Nb1 179.6(8) . . . . ?
O01S P00L O00W Nb3 -58.6(10) . . . . ?
O01S P00L O00W Nb2 60.6(10) . . . . ?
O01S P00L O01L W07 176.9(8) . . . . ?
O01S P00L O01L W0B -53.9(11) . . . . ?
O01T W03 O010 Nb1 -133.1(17) . . . . ?
O01T W03 O01X W07 121.1(14) . . . . ?
O01U W0B O01E W07 16(2) . . . . ?
O01U W0B O01N Nb2 -38(2) . . . . ?
O01U W0E O01P Nb2 25.9(18) . . . . ?
O01U W0E O01Q W0D -17(3) . . . . ?
O01V W0D O01I W002 119.6(13) . . . . ?
O01V W0D O01Y Nb3 -134.5(19) . . . . ?
O01W Nb1 O2 Co1 -138(4) . . . . ?
O01W Nb2 O5 Co2 58(4) . . . . ?
O01X W03 O010 Nb1 -29.5(17) . . . . ?
O01X W07 O01B Nb1 28.7(18) . . . . ?
O01Y W0D O01I W002 23.0(13) . . . . ?
O01Z W0A O00Y W0E 98(3) . . . . ?
O020 W0F O00N W0C -172.3(10) . . . . ?
O020 W0F O015 W09 -127.7(16) . . . . ?
O020 W0F O019 W0A 124.6(16) . . . . ?
O021 W05 O00Z W07 99(2) . . . . ?
O022 W07 O01B Nb1 131.1(18) . . . . ?
O023 Nb2 O5 Co2 -36(4) . . . . ?
O024 W04 O017 W002 98(3) . . . . ?
O025 W09 O01C W0A -130.1(18) . . . . ?
O025 W09 O01F W05 -173.5(9) . . . . ?
O025 W09 O01J W0B -101(3) . . . . ?
O027 W08 O00P W05 129.9(16) . . . . ?
O027 W08 O00V W001 -126.0(17) . . . . ?
O028 W0E O01P Nb2 129.5(18) . . . . ?
O028 W0E O01Q W0D -179.4(11) . . . . ?
O029 W0B O01E W07 179.9(10) . . . . ?
O029 W0B O01N Nb2 -140(2) . . . . ?
O029 W0B O01U W0E 122.7(14) . . . . ?
O02A W0C O012 W06 -124.7(16) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.105 -0.951 -0.057 5358.5 767.4 ?
