#------------------------------------------------------------------------------
#$Date: 2025-04-05 06:45:37 +0300 (Sat, 05 Apr 2025) $
#$Revision: 299019 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/35/7063584.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_7063584
loop_
_publ_author_name
'Somasundaram, Janaki Devi'
'Kabzan, Henrich'
'Gyepes, Róbert'
'Krivosudský, Lukáš'
_publ_section_title
;
 Breaking boundaries: novel tridecavanadate polyoxometalates with a unique
 six-fold tetradentate coordination capacity for lanthanum(iii) and a
 two-fold bidentate decavanadate ligand in a single compound
;
_journal_issue                   6
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2096
_journal_page_last               2105
_journal_paper_doi               10.1039/D4NJ03690E
_journal_volume                  49
_journal_year                    2025
_chemical_formula_moiety         'H28 La2 O42 V10, 8(O)'
_chemical_formula_sum            'H28 La2 O50 V10'
_chemical_formula_weight         1615.44
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_date             2024-02-02
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-03-20 deposited with the CCDC.	2024-12-12 downloaded from the CCDC.
;
_cell_angle_alpha                114.085(2)
_cell_angle_beta                 99.949(2)
_cell_angle_gamma                99.5610(19)
_cell_formula_units_Z            1
_cell_length_a                   10.4779(2)
_cell_length_b                   11.2361(2)
_cell_length_c                   11.6788(3)
_cell_measurement_reflns_used    20155
_cell_measurement_temperature    160.00(10)
_cell_measurement_theta_max      32.6140
_cell_measurement_theta_min      5.6590
_cell_volume                     1192.81(5)
_computing_cell_refinement       'CrysAlisPro 1.171.43.105a (Rigaku OD, 2024)'
_computing_data_collection
'CrysAlisPro system (CCD 41.123a 64-bit (release 20-01-2022))'
_computing_data_reduction        'CrysAlisPro 1.171.43.105a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      160.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -11.00  90.00   0.50    4.00    --   14.46  57.00 -60.00  202
  2  ω    -61.00  40.00   0.50    4.00    --   14.46 -57.00   0.00  202
  3  ω    -91.00  10.00   0.50    4.00    --  -15.40 -57.00 120.00  202
  4  ω    -40.00  66.00   0.50    4.00    --  -15.40  38.00 -90.00  212
  5  ω    -90.00  10.00   0.50    4.00    --  -15.40 -60.00 -23.15  200
  6  ω    -91.00  10.00   0.50    4.00    --  -15.40 -57.00-120.00  202
  7  ω    -90.00  10.00   0.50    4.00    --  -15.40 -59.00 176.48  200
  8  ω    -90.00  10.00   0.50    4.00    --  -15.40 -60.00  75.91  200
  9  ω    -61.00  -7.00   0.50    4.00    --   14.46 -57.00 -90.00  108
 10  ω    -40.00  60.00   0.50    4.00    --  -15.40  57.00  90.00  200
 11  ω    -40.00  60.00   0.50    4.00    --  -15.40  57.00 150.00  200
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0645719000
_diffrn_orient_matrix_UB_12      -0.0039439000
_diffrn_orient_matrix_UB_13      -0.0344623000
_diffrn_orient_matrix_UB_21      0.0281988000
_diffrn_orient_matrix_UB_22      0.0123728000
_diffrn_orient_matrix_UB_23      -0.0463777000
_diffrn_orient_matrix_UB_31      -0.0104968000
_diffrn_orient_matrix_UB_32      -0.0704858000
_diffrn_orient_matrix_UB_33      -0.0377806000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0219
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15508
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.846
_diffrn_reflns_theta_min         2.439
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.726
_exptl_absorpt_correction_T_max  0.871
_exptl_absorpt_correction_T_min  0.662
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.105a (Rigaku Oxford Diffraction, 2024)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.249
_exptl_crystal_description       prism
_exptl_crystal_F_000             772
_exptl_crystal_size_max          0.174
_exptl_crystal_size_mid          0.093
_exptl_crystal_size_min          0.044
_refine_diff_density_max         3.222
_refine_diff_density_min         -1.559
_refine_diff_density_rms         0.209
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         15508
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0530
_refine_ls_R_factor_gt           0.0462
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0686P)²+6.8098P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1232
_refine_ls_wR_factor_ref         0.1302
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13789
_reflns_number_total             15508
_reflns_threshold_expression     'I > 2σ(I)'
_twin_special_details
;
Component 2 rotated by 1.7539° 
around [-0.11 0.88 -0.47] (reciprocal) or [0.00 0.99 -0.13] (direct)
;
_cod_data_source_file            d4nj03690e3.cif
_cod_data_source_block           twin
_cod_depositor_comments
'Adding full bibliography for 7063583--7063585.cif.'
_cod_original_cell_volume        1192.82(5)
_cod_database_code               7063584
_shelx_shelxl_version_number     2019/3
_chemical_oxdiff_formula         'La2 H62 O54 V10'
_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   0.853
_shelx_estimated_absorpt_t_min   0.563
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.6294(11)
 0.3706(11)
2. Fixed Uiso
 At 1.5 times of:
  All O(H,H) groups
3.a Free rotating group:
 O4W(H4WA,H4WB)
3.b Rotating group:
 O7W(H7WA,H7WB), O6W(H6WA,H6WB), O1W(H1WA,H1WB), O5W(H5WA,H5WB), O3W(H3WA,
 H3WB), O2W(H2WA,H2WB)
;
_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 1.535
_oxdiff_exptl_absorpt_empirical_full_min 0.540
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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
La1 La 0.86092(2) 0.52196(3) 0.71860(2) 0.01428(8) Uani 1 1 d . . . . .
V002 V 0.92176(7) -0.25180(8) 0.30466(7) 0.01226(15) Uani 1 1 d . . . . .
V003 V 0.89247(7) -0.04457(8) 0.57322(7) 0.01168(15) Uani 1 1 d . . . . .
V004 V 0.66870(7) -0.14116(8) 0.32237(8) 0.01525(16) Uani 1 1 d . . . . .
V005 V 0.86558(8) -0.05975(8) 0.18433(7) 0.01529(16) Uani 1 1 d . . . . .
V006 V 0.84693(7) 0.15152(8) 0.44821(7) 0.01313(15) Uani 1 1 d . . . . .
O7 O 0.9517(3) -0.2047(3) 0.4938(3) 0.0124(6) Uani 1 1 d . . . . .
O5 O 0.8887(3) 0.1366(3) 0.6158(3) 0.0126(6) Uani 1 1 d . . . . .
O12 O 0.8992(3) -0.0434(3) 0.3940(3) 0.0120(6) Uani 1 1 d . . . . .
O6 O 0.9328(3) -0.0279(3) 0.7265(3) 0.0158(6) Uani 1 1 d . . . . .
O8 O 0.9144(3) -0.2186(3) 0.1653(3) 0.0146(6) Uani 1 1 d . . . . .
O13 O 0.7263(3) -0.1177(3) 0.5091(3) 0.0153(6) Uani 1 1 d . . . . .
O1 O 0.9581(3) -0.3974(3) 0.2564(3) 0.0151(6) Uani 1 1 d . . . . .
O11 O 0.8279(3) 0.3047(3) 0.5091(3) 0.0167(6) Uani 1 1 d . . . . .
O2 O 0.7421(3) -0.2921(3) 0.2838(3) 0.0148(6) Uani 1 1 d . . . . .
O10 O 0.8537(3) 0.1166(3) 0.2849(3) 0.0156(6) Uani 1 1 d . . . . .
O16 O 0.6937(3) -0.1326(3) 0.1750(3) 0.0159(6) Uani 1 1 d . . . . .
O4 O 0.6798(3) 0.0430(3) 0.4034(3) 0.0158(6) Uani 1 1 d . . . . .
O7W O 0.8619(5) 0.5683(4) 0.5204(4) 0.0323(9) Uani 1 1 d . . . . .
H7WA H 0.932991 0.640880 0.538735 0.048 Uiso 1 1 d R U . . .
H7WB H 0.787710 0.597247 0.496972 0.048 Uiso 1 1 d R U . . .
O6W O 1.0995(4) 0.6407(4) 0.7291(4) 0.0284(8) Uani 1 1 d . . . . .
H6WA H 1.158616 0.659753 0.804476 0.043 Uiso 1 1 d R U . . .
H6WB H 1.102689 0.723369 0.733248 0.043 Uiso 1 1 d R U . . .
O1W O 0.7657(4) 0.3216(4) 0.7591(4) 0.0222(7) Uani 1 1 d . . . . .
H1WA H 0.789141 0.250529 0.710250 0.033 Uiso 1 1 d R U . . .
H1WB H 0.678006 0.298303 0.732080 0.033 Uiso 1 1 d R U . . .
O5W O 0.9867(4) 0.6086(4) 0.9589(4) 0.0275(8) Uani 1 1 d . . . . .
H5WA H 0.968658 0.687371 1.012135 0.041 Uiso 1 1 d R U . . .
H5WB H 1.078547 0.635147 0.972665 0.041 Uiso 1 1 d R U . . .
O9 O 0.8586(4) -0.0642(4) 0.0451(3) 0.0235(7) Uani 1 1 d . . . . .
O3 O 0.5112(3) -0.2109(4) 0.2855(4) 0.0228(7) Uani 1 1 d . . . . .
O3W O 0.7076(4) 0.5961(5) 0.8595(4) 0.0302(9) Uani 1 1 d . . . . .
H3WA H 0.686400 0.567138 0.916848 0.045 Uiso 1 1 d R U . . .
H3WB H 0.661218 0.657800 0.864295 0.045 Uiso 1 1 d R U . . .
O4W O 0.8588(5) 0.7652(4) 0.7895(4) 0.0342(10) Uani 1 1 d G . . . .
H4WA H 0.885317 0.831873 0.771924 0.051 Uiso 1 1 d G U . . .
H4WB H 0.870691 0.802971 0.873366 0.051 Uiso 1 1 d G U . . .
O2W O 0.6227(4) 0.4402(5) 0.5775(4) 0.0375(11) Uani 1 1 d . . . . .
H2WA H 0.558020 0.483408 0.587396 0.056 Uiso 1 1 d R U . . .
H2WB H 0.584245 0.361537 0.506497 0.056 Uiso 1 1 d R U . . .
O19 O 0.6343(4) 0.5123(4) 1.0302(4) 0.0266(8) Uani 1 1 d . . . . .
O17 O 0.4828(5) 0.1715(6) 0.3796(6) 0.0445(12) Uani 1 1 d . . . . .
O18 O 0.3924(5) 0.4742(7) 0.6454(6) 0.0530(14) Uani 1 1 d . . . . .
O20 O 0.5249(7) 0.7282(9) 0.8016(8) 0.075(2) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 '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'
V V 0.3005 0.5294 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 0 0.0183
5 -1 0 0.0182
-1 -5 5 0.0498
-2 1 5 0.0663
1 4 -5 0.0459
2 -1 -5 0.0663
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 La1 O6W 65.07(12) 2_756 . ?
O11 La1 O1 68.37(10) . 2_756 ?
O11 La1 O6W 97.02(12) . . ?
O11 La1 O5W 134.19(12) . . ?
O7W La1 O1 109.09(14) . 2_756 ?
O7W La1 O11 67.78(13) . . ?
O7W La1 O6W 68.40(14) . . ?
O7W La1 O5W 142.39(14) . . ?
O1W La1 O1 69.61(11) . 2_756 ?
O1W La1 O11 72.53(12) . . ?
O1W La1 O7W 136.87(13) . . ?
O1W La1 O6W 134.04(13) . . ?
O1W La1 O5W 79.16(14) . . ?
O5W La1 O1 68.31(11) . 2_756 ?
O5W La1 O6W 77.65(14) . . ?
O3W La1 O1 128.26(13) . 2_756 ?
O3W La1 O11 131.09(13) . . ?
O3W La1 O7W 122.64(15) . . ?
O3W La1 O6W 131.84(14) . . ?
O3W La1 O1W 73.58(13) . . ?
O3W La1 O5W 70.11(14) . . ?
O3W La1 O4W 66.27(14) . . ?
O3W La1 O2W 70.87(15) . . ?
O4W La1 O1 135.24(14) . 2_756 ?
O4W La1 O11 139.82(13) . . ?
O4W La1 O7W 72.93(14) . . ?
O4W La1 O6W 75.60(15) . . ?
O4W La1 O1W 139.65(12) . . ?
O4W La1 O5W 83.60(15) . . ?
O4W La1 O2W 91.73(17) . . ?
O2W La1 O1 132.30(14) . 2_756 ?
O2W La1 O11 68.68(13) . . ?
O2W La1 O7W 71.93(16) . . ?
O2W La1 O6W 140.31(16) . . ?
O2W La1 O1W 78.61(16) . . ?
O2W La1 O5W 139.10(14) . . ?
V005 V002 V004 59.23(3) . . ?
V006 V002 V004 119.72(3) 2_756 . ?
V006 V002 V005 120.36(3) 2_756 . ?
O7 V002 V004 87.37(9) . . ?
O7 V002 V005 124.92(10) . . ?
O7 V002 V006 39.80(9) . 2_756 ?
O7 V002 O5 76.42(13) . 2_756 ?
O7 V002 O12 76.08(13) . . ?
O5 V002 V004 124.50(10) 2_756 . ?
O5 V002 V005 87.83(10) 2_756 . ?
O5 V002 V006 39.97(9) 2_756 2_756 ?
O5 V002 O12 76.32(12) 2_756 . ?
O12 V002 V004 48.21(8) . . ?
O12 V002 V005 48.86(8) . . ?
O12 V002 V006 84.77(8) . 2_756 ?
O8 V002 V004 84.27(11) . . ?
O8 V002 V005 33.42(11) . . ?
O8 V002 V006 129.95(11) . 2_756 ?
O8 V002 O7 156.06(15) . . ?
O8 V002 O5 89.98(14) . 2_756 ?
O8 V002 O12 81.66(14) . . ?
O8 V002 O2 95.51(15) . . ?
O1 V002 V004 138.46(12) . . ?
O1 V002 V005 136.47(12) . . ?
O1 V002 V006 86.89(12) . 2_756 ?
O1 V002 O7 98.02(15) . . ?
O1 V002 O5 96.61(15) . 2_756 ?
O1 V002 O12 171.61(15) . . ?
O1 V002 O8 103.10(16) . . ?
O1 V002 O2 104.78(16) . . ?
O2 V002 V004 33.78(11) . . ?
O2 V002 V005 84.10(11) . . ?
O2 V002 V006 129.61(11) . 2_756 ?
O2 V002 O7 89.80(14) . . ?
O2 V002 O5 156.02(14) . 2_756 ?
O2 V002 O12 81.40(14) . . ?
V004 V003 V005 175.44(3) . 2_756 ?
O7 V003 V004 89.98(10) . . ?
O7 V003 V005 89.03(10) . 2_756 ?
O7 V003 O12 79.68(13) . 2_756 ?
O7 V003 O12 80.29(13) . . ?
O5 V003 V004 89.54(10) . . ?
O5 V003 V005 89.45(10) . 2_756 ?
O5 V003 O7 154.67(14) . . ?
O5 V003 O12 80.31(13) . . ?
O5 V003 O12 80.35(13) . 2_756 ?
O12 V003 V004 126.63(9) 2_756 . ?
O12 V003 V004 49.12(8) . . ?
O12 V003 V005 126.33(9) . 2_756 ?
O12 V003 V005 48.81(8) 2_756 2_756 ?
O12 V003 O12 77.52(13) . 2_756 ?
O6 V003 V004 146.55(12) . . ?
O6 V003 V005 38.01(11) . 2_756 ?
O6 V003 O7 96.48(16) . . ?
O6 V003 O5 97.81(15) . . ?
O6 V003 O12 164.32(14) . . ?
O6 V003 O12 86.81(14) . 2_756 ?
O13 V003 V004 38.79(11) . . ?
O13 V003 V005 145.77(12) . 2_756 ?
O13 V003 O7 97.14(15) . . ?
O13 V003 O5 98.26(15) . . ?
O13 V003 O12 87.90(14) . . ?
O13 V003 O12 165.39(15) . 2_756 ?
O13 V003 O6 107.76(16) . . ?
V003 V004 V002 61.35(2) . . ?
V003 V004 V006 61.60(2) . . ?
V005 V004 V002 60.11(2) . . ?
V005 V004 V003 92.38(3) . . ?
V005 V004 V006 60.31(3) . . ?
V006 V004 V002 90.52(3) . . ?
O12 V004 V002 45.23(8) . . ?
O12 V004 V003 43.34(8) . . ?
O12 V004 V005 49.04(8) . . ?
O12 V004 V006 45.55(8) . . ?
O13 V004 V002 81.16(9) . . ?
O13 V004 V003 30.95(9) . . ?
O13 V004 V005 123.32(9) . . ?
O13 V004 V006 82.32(10) . . ?
O13 V004 O12 74.28(12) . . ?
O2 V004 V002 32.01(10) . . ?
O2 V004 V003 78.27(10) . . ?
O2 V004 V005 83.55(10) . . ?
O2 V004 V006 122.24(10) . . ?
O2 V004 O12 76.69(13) . . ?
O2 V004 O13 82.83(14) . . ?
O16 V004 V002 81.13(11) . . ?
O16 V004 V003 124.80(11) . . ?
O16 V004 V005 32.41(10) . . ?
O16 V004 V006 81.37(11) . . ?
O16 V004 O12 81.46(13) . . ?
O16 V004 O13 155.72(14) . . ?
O16 V004 O2 90.81(15) . . ?
O16 V004 O4 91.41(16) . . ?
O4 V004 V002 122.55(10) . . ?
O4 V004 V003 78.63(11) . . ?
O4 V004 V005 84.16(11) . . ?
O4 V004 V006 32.35(10) . . ?
O4 V004 O12 77.32(13) . . ?
O4 V004 O13 84.27(15) . . ?
O4 V004 O2 153.28(14) . . ?
O3 V004 V002 133.77(15) . . ?
O3 V004 V003 131.13(15) . . ?
O3 V004 V005 136.46(15) . . ?
O3 V004 V006 135.67(15) . . ?
O3 V004 O12 174.37(17) . . ?
O3 V004 O13 100.18(17) . . ?
O3 V004 O2 101.85(18) . . ?
O3 V004 O16 104.05(18) . . ?
O3 V004 O4 103.41(17) . . ?
V002 V005 V003 61.05(2) . 2_756 ?
V004 V005 V002 60.66(3) . . ?
V004 V005 V003 92.17(3) . 2_756 ?
V004 V005 V006 60.14(3) . . ?
V006 V005 V002 90.74(3) . . ?
V006 V005 V003 61.51(2) . 2_756 ?
O12 V005 V002 45.48(8) . . ?
O12 V005 V003 43.50(7) . 2_756 ?
O12 V005 V004 48.67(8) . . ?
O12 V005 V006 45.44(8) . . ?
O6 V005 V002 81.18(10) 2_756 . ?
O6 V005 V003 30.40(9) 2_756 2_756 ?
O6 V005 V004 122.57(9) 2_756 . ?
O6 V005 V006 80.98(9) 2_756 . ?
O6 V005 O12 73.90(12) 2_756 . ?
O8 V005 V002 32.01(10) . . ?
O8 V005 V003 77.68(10) . 2_756 ?
O8 V005 V004 84.48(10) . . ?
O8 V005 V006 122.36(10) . . ?
O8 V005 O12 76.91(13) . . ?
O8 V005 O6 82.99(14) . 2_756 ?
O8 V005 O10 152.68(15) . . ?
O10 V005 V002 122.41(11) . . ?
O10 V005 V003 78.00(10) . 2_756 ?
O10 V005 V004 84.19(10) . . ?
O10 V005 V006 32.13(10) . . ?
O10 V005 O12 76.93(13) . . ?
O10 V005 O6 82.34(14) . 2_756 ?
O16 V005 V002 81.72(11) . . ?
O16 V005 V003 124.72(11) . 2_756 ?
O16 V005 V004 32.55(10) . . ?
O16 V005 V006 81.31(11) . . ?
O16 V005 O12 81.22(13) . . ?
O16 V005 O6 155.12(14) . 2_756 ?
O16 V005 O8 91.92(15) . . ?
O16 V005 O10 91.77(15) . . ?
O9 V005 V002 134.49(15) . . ?
O9 V005 V003 130.69(15) . 2_756 ?
O9 V005 V004 137.13(15) . . ?
O9 V005 V006 134.67(15) . . ?
O9 V005 O12 174.20(17) . . ?
O9 V005 O6 100.29(17) . 2_756 ?
O9 V005 O8 102.57(18) . . ?
O9 V005 O10 102.65(18) . . ?
O9 V005 O16 104.58(18) . . ?
V002 V006 V004 119.64(3) 2_756 . ?
V002 V006 V005 120.04(3) 2_756 . ?
V004 V006 V005 59.55(2) . . ?
O7 V006 V002 39.71(9) 2_756 2_756 ?
O7 V006 V004 124.88(10) 2_756 . ?
O7 V006 V005 87.90(9) 2_756 . ?
O7 V006 O5 76.12(13) 2_756 . ?
O7 V006 O12 76.21(12) 2_756 . ?
O5 V006 V002 39.75(9) . 2_756 ?
O5 V006 V004 87.11(10) . . ?
O5 V006 V005 124.45(10) . . ?
O5 V006 O12 75.53(13) . . ?
O12 V006 V002 84.32(8) . 2_756 ?
O12 V006 V004 48.70(8) . . ?
O12 V006 V005 48.94(8) . . ?
O11 V006 V002 86.58(12) . 2_756 ?
O11 V006 V004 137.88(13) . . ?
O11 V006 V005 137.51(13) . . ?
O11 V006 O7 96.63(15) . 2_756 ?
O11 V006 O5 97.45(15) . . ?
O11 V006 O12 170.90(15) . . ?
O11 V006 O10 103.77(17) . . ?
O11 V006 O4 104.52(17) . . ?
O10 V006 V002 129.48(11) . 2_756 ?
O10 V006 V004 84.98(11) . . ?
O10 V006 V005 33.83(11) . . ?
O10 V006 O7 89.77(14) . 2_756 ?
O10 V006 O5 155.76(15) . . ?
O10 V006 O12 82.07(14) . . ?
O10 V006 O4 96.19(15) . . ?
O4 V006 V002 129.36(11) . 2_756 ?
O4 V006 V004 33.41(11) . . ?
O4 V006 V005 84.29(11) . . ?
O4 V006 O7 155.89(15) . 2_756 ?
O4 V006 O5 89.61(14) . . ?
O4 V006 O12 81.49(14) . . ?
V002 O7 V006 100.48(13) . 2_756 ?
V003 O7 V002 107.10(16) . . ?
V003 O7 V006 107.58(15) . 2_756 ?
V002 O5 V006 100.28(14) 2_756 . ?
V003 O5 V002 107.71(15) . 2_756 ?
V003 O5 V006 107.52(15) . . ?
V002 O12 V004 86.56(11) . . ?
V002 O12 V005 85.66(11) . . ?
V003 O12 V002 93.70(13) . . ?
V003 O12 V002 92.68(12) 2_756 . ?
V003 O12 V003 102.48(13) . 2_756 ?
V003 O12 V004 169.97(16) 2_756 . ?
V003 O12 V004 87.54(11) . . ?
V003 O12 V005 169.83(16) . . ?
V003 O12 V005 87.69(11) 2_756 . ?
V003 O12 V006 93.54(12) 2_756 . ?
V003 O12 V006 93.73(12) . . ?
V004 O12 V005 82.29(10) . . ?
V006 O12 V002 169.06(16) . . ?
V006 O12 V004 85.75(11) . . ?
V006 O12 V005 85.61(11) . . ?
V003 O6 V005 111.59(16) . 2_756 ?
V002 O8 V005 114.57(17) . . ?
V003 O13 V004 110.26(16) . . ?
V002 O1 La1 145.86(18) . 2_756 ?
V006 O11 La1 145.59(19) . . ?
V002 O2 V004 114.20(17) . . ?
V006 O10 V005 114.05(18) . . ?
V005 O16 V004 115.04(17) . . ?
V006 O4 V004 114.24(17) . . ?
La1 O7W H7WA 111.9 . . ?
La1 O7W H7WB 112.5 . . ?
H7WA O7W H7WB 102.0 . . ?
La1 O6W H6WA 110.8 . . ?
La1 O6W H6WB 111.1 . . ?
H6WA O6W H6WB 102.9 . . ?
La1 O1W H1WA 109.6 . . ?
La1 O1W H1WB 109.6 . . ?
H1WA O1W H1WB 104.3 . . ?
La1 O5W H5WA 111.8 . . ?
La1 O5W H5WB 111.8 . . ?
H5WA O5W H5WB 102.3 . . ?
La1 O3W H3WA 127.7 . . ?
La1 O3W H3WB 127.7 . . ?
H3WA O3W H3WB 104.6 . . ?
La1 O4W H4WA 140.3 . . ?
La1 O4W H4WB 107.6 . . ?
H4WA O4W H4WB 104.5 . . ?
La1 O2W H2WA 127.7 . . ?
La1 O2W H2WB 127.7 . . ?
H2WA O2W H2WB 104.7 . . ?
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
La1 O1 2.581(3) 2_756 ?
La1 O11 2.572(3) . ?
La1 O7W 2.572(4) . ?
La1 O6W 2.588(4) . ?
La1 O1W 2.564(4) . ?
La1 O5W 2.574(4) . ?
La1 O3W 2.494(4) . ?
La1 O4W 2.517(4) . ?
La1 O2W 2.524(4) . ?
V002 V004 3.1135(11) . ?
V002 V005 3.0966(11) . ?
V002 V006 3.0815(10) 2_756 ?
V002 O7 2.002(3) . ?
V002 O5 2.003(3) 2_756 ?
V002 O12 2.214(3) . ?
V002 O8 1.805(3) . ?
V002 O1 1.633(3) . ?
V002 O2 1.810(3) . ?
V003 V004 3.0731(11) . ?
V003 V005 3.1052(11) 2_756 ?
V003 O7 1.921(3) . ?
V003 O5 1.898(3) . ?
V003 O12 2.111(3) . ?
V003 O12 2.139(3) 2_756 ?
V003 O6 1.690(3) . ?
V003 O13 1.685(3) . ?
V004 V005 3.0687(11) . ?
V004 V006 3.0870(11) . ?
V004 O12 2.326(3) . ?
V004 O13 2.052(3) . ?
V004 O2 1.898(3) . ?
V004 O16 1.822(3) . ?
V004 O4 1.864(4) . ?
V004 O3 1.604(3) . ?
V005 V006 3.0923(11) . ?
V005 O12 2.339(3) . ?
V005 O6 2.056(3) 2_756 ?
V005 O8 1.875(4) . ?
V005 O10 1.885(4) . ?
V005 O16 1.816(3) . ?
V005 O9 1.595(4) . ?
V006 O7 2.006(3) 2_756 ?
V006 O5 2.012(3) . ?
V006 O12 2.210(3) . ?
V006 O11 1.635(4) . ?
V006 O10 1.801(3) . ?
V006 O4 1.811(3) . ?
O7W H7WA 0.9310 . ?
O7W H7WB 0.9318 . ?
O6W H6WA 0.9042 . ?
O6W H6WB 0.9047 . ?
O1W H1WA 0.8747 . ?
O1W H1WB 0.8744 . ?
O5W H5WA 0.9238 . ?
O5W H5WB 0.9238 . ?
O3W H3WA 0.9000 . ?
O3W H3WB 0.8995 . ?
O4W H4WA 0.8697 . ?
O4W H4WB 0.8700 . ?
O2W H2WA 0.8938 . ?
O2W H2WB 0.8938 . ?
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
V002 V004 O16 V005 -45.96(17) . . . . ?
V002 V004 O4 V006 9.0(2) . . . . ?
V002 V005 O10 V006 -10.8(2) . . . . ?
V002 V005 O16 V004 46.20(17) . . . . ?
V002 V006 O11 La1 -26.1(3) 2_756 . . . ?
V002 V006 O10 V005 86.32(19) 2_756 . . . ?
V002 V006 O4 V004 -85.30(19) 2_756 . . . ?
V003 V004 O2 V002 -53.72(15) . . . . ?
V003 V004 O16 V005 -0.3(3) . . . . ?
V003 V004 O4 V006 53.89(16) . . . . ?
V003 V005 O8 V002 54.19(15) 2_756 . . . ?
V003 V005 O10 V006 -54.66(15) 2_756 . . . ?
V003 V005 O16 V004 0.3(3) 2_756 . . . ?
V004 V002 O8 V005 38.61(15) . . . . ?
V004 V002 O1 La1 -154.55(19) . . . 2_756 ?
V004 V003 O5 V002 -141.61(12) . . . 2_756 ?
V004 V003 O5 V006 -34.32(12) . . . . ?
V004 V003 O6 V005 179.90(7) . . . 2_756 ?
V004 V005 O8 V002 -39.26(15) . . . . ?
V004 V005 O10 V006 38.82(15) . . . . ?
V004 V006 O11 La1 106.2(3) . . . . ?
V004 V006 O10 V005 -38.49(15) . . . . ?
V005 V002 O1 La1 111.5(3) . . . 2_756 ?
V005 V002 O2 V004 -39.59(15) . . . . ?
V005 V003 O5 V002 33.94(12) 2_756 . . 2_756 ?
V005 V003 O5 V006 141.23(12) 2_756 . . . ?
V005 V003 O13 V004 -179.85(7) 2_756 . . . ?
V005 V004 O2 V002 40.07(15) . . . . ?
V005 V004 O4 V006 -39.73(16) . . . . ?
V005 V006 O11 La1 -158.7(2) . . . . ?
V005 V006 O4 V004 39.36(16) . . . . ?
V006 V002 O8 V005 -85.86(19) 2_756 . . . ?
V006 V002 O1 La1 -21.1(3) 2_756 . . 2_756 ?
V006 V002 O2 V004 85.4(2) 2_756 . . . ?
V006 V004 O2 V002 -8.6(2) . . . . ?
V006 V004 O16 V005 45.92(17) . . . . ?
V006 V005 O8 V002 9.9(2) . . . . ?
V006 V005 O16 V004 -45.83(16) . . . . ?
O7 V002 O8 V005 -31.5(4) . . . . ?
O7 V002 O1 La1 -59.4(3) . . . 2_756 ?
O7 V002 O2 V004 85.56(18) . . . . ?
O7 V003 O5 V002 -52.6(4) . . . 2_756 ?
O7 V003 O5 V006 54.7(4) . . . . ?
O7 V003 O6 V005 80.05(18) . . . 2_756 ?
O7 V003 O13 V004 -81.00(18) . . . . ?
O7 V006 O11 La1 -64.6(3) 2_756 . . . ?
O7 V006 O10 V005 86.57(18) 2_756 . . . ?
O7 V006 O4 V004 -32.4(4) 2_756 . . . ?
O5 V002 O8 V005 -86.10(18) 2_756 . . . ?
O5 V002 O1 La1 17.7(3) 2_756 . . 2_756 ?
O5 V002 O2 V004 31.4(5) 2_756 . . . ?
O5 V003 O6 V005 -78.98(18) . . . 2_756 ?
O5 V003 O13 V004 78.83(18) . . . . ?
O5 V006 O11 La1 12.2(3) . . . . ?
O5 V006 O10 V005 33.0(4) . . . . ?
O5 V006 O4 V004 -85.34(19) . . . . ?
O12 V002 O8 V005 -9.92(16) . . . . ?
O12 V002 O2 V004 9.61(17) . . . . ?
O12 V003 O5 V002 -14.27(14) 2_756 . . 2_756 ?
O12 V003 O5 V002 -93.12(15) . . . 2_756 ?
O12 V003 O5 V006 14.18(14) . . . . ?
O12 V003 O5 V006 93.03(15) 2_756 . . . ?
O12 V003 O6 V005 3.0(7) . . . 2_756 ?
O12 V003 O6 V005 0.82(17) 2_756 . . 2_756 ?
O12 V003 O13 V004 -4.6(7) 2_756 . . . ?
O12 V003 O13 V004 -1.06(17) . . . . ?
O12 V004 O2 V002 -9.30(16) . . . . ?
O12 V004 O16 V005 -0.18(18) . . . . ?
O12 V004 O4 V006 9.55(17) . . . . ?
O12 V005 O8 V002 9.54(16) . . . . ?
O12 V005 O10 V006 -10.05(16) . . . . ?
O12 V005 O16 V004 0.18(18) . . . . ?
O12 V006 O10 V005 10.46(17) . . . . ?
O12 V006 O4 V004 -9.91(17) . . . . ?
O6 V003 O5 V002 71.13(17) . . . 2_756 ?
O6 V003 O5 V006 178.43(15) . . . . ?
O6 V003 O13 V004 179.83(17) . . . . ?
O6 V005 O8 V002 84.58(18) 2_756 . . . ?
O6 V005 O10 V006 -85.22(18) 2_756 . . . ?
O6 V005 O16 V004 -0.8(5) 2_756 . . . ?
O8 V002 O1 La1 109.2(3) . . . 2_756 ?
O8 V002 O2 V004 -71.06(19) . . . . ?
O8 V005 O10 V006 -27.1(4) . . . . ?
O8 V005 O16 V004 76.6(2) . . . . ?
O13 V003 O5 V002 -179.54(16) . . . 2_756 ?
O13 V003 O5 V006 -72.24(17) . . . . ?
O13 V003 O6 V005 179.70(17) . . . 2_756 ?
O13 V004 O2 V002 -84.77(18) . . . . ?
O13 V004 O16 V005 -2.4(5) . . . . ?
O13 V004 O4 V006 84.69(19) . . . . ?
O1 V002 O8 V005 177.12(18) . . . . ?
O1 V002 O2 V004 -176.19(18) . . . . ?
O11 V006 O10 V005 -176.65(18) . . . . ?
O11 V006 O4 V004 177.06(18) . . . . ?
O2 V002 O8 V005 70.52(19) . . . . ?
O2 V002 O1 La1 -151.4(3) . . . 2_756 ?
O2 V004 O16 V005 -76.6(2) . . . . ?
O2 V004 O4 V006 23.3(4) . . . . ?
O10 V005 O8 V002 26.6(4) . . . . ?
O10 V005 O16 V004 -76.3(2) . . . . ?
O10 V006 O11 La1 -156.0(3) . . . . ?
O10 V006 O4 V004 71.1(2) . . . . ?
O16 V004 O2 V002 71.73(19) . . . . ?
O16 V004 O4 V006 -71.4(2) . . . . ?
O16 V005 O8 V002 -70.99(19) . . . . ?
O16 V005 O10 V006 70.51(19) . . . . ?
O4 V004 O2 V002 -23.0(4) . . . . ?
O4 V004 O16 V005 76.8(2) . . . . ?
O4 V006 O11 La1 103.8(3) . . . . ?
O4 V006 O10 V005 -70.0(2) . . . . ?
O9 V005 O8 V002 -176.4(2) . . . . ?
O9 V005 O10 V006 175.9(2) . . . . ?
O9 V005 O16 V004 -179.9(2) . . . . ?
O3 V004 O2 V002 176.3(2) . . . . ?
O3 V004 O16 V005 -179.0(2) . . . . ?
O3 V004 O4 V006 -176.2(2) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.6294(11) 13599 23749 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.3706(11) 13312 23749 nmt 1.0090 0.0179 0.0315 -0.0041 0.9987 -0.0023 -0.0308
-0.0083 0.9932
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.9995 -0.0016 0.0042 0.0644 -0.0284 0.0104
4.9961 -0.9914 -0.0191 -0.3180 0.1295 0.0182
-0.9876 -4.9914 4.9978 -0.0888 -0.3214 0.1734
-1.9793 1.0043 4.9904 -0.0481 -0.2748 -0.2386
0.9863 3.9918 -4.9958 0.0927 0.3089 -0.1030
1.9793 -1.0043 -4.9904 0.0481 0.2748 0.2386
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 0.500 0.000 0.000 151.1 32.3 ?
