# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_hbt1068b_0m
_database_code_depnum_ccdc_archive 'CCDC 2480797'
loop_
_audit_author_name
_audit_author_address
'Tisdale H.B.'
;University of South Carolina
United States of America
;
_audit_update_record             
;
2025-08-15 deposited with the CCDC.	2025-12-29 downloaded from the CCDC.
;
_audit_creation_date             2025-03-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.03.06 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
htisdale@email.sc.edu
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'K3 O8 Pr V2'
_chemical_formula_sum            'K3 O8 Pr V2'
_chemical_formula_weight         488.09
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
K K 0.2009 0.2494 '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'
Pr Pr -0.2180 2.8214 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 1 21/m 1'
_space_group_name_Hall           '-P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   7.56630(10)
_cell_length_b                   5.91280(10)
_cell_length_c                   9.9436(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.8950(10)
_cell_angle_gamma                90
_cell_volume                     444.803(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9043
_cell_measurement_temperature    299.08
_cell_measurement_theta_max      36.324
_cell_measurement_theta_min      3.358
_shelx_estimated_absorpt_T_max   0.718
_shelx_estimated_absorpt_T_min   0.537
_exptl_absorpt_coefficient_mu    8.862
_exptl_absorpt_correction_T_max  0.2740
_exptl_absorpt_correction_T_min  0.1851
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.0929 before and 0.0482 after correction.
The Ratio of minimum to maximum transmission is 0.6755.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    3.644
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             452
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_unetI/netI     0.0093
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            54234
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.331
_diffrn_reflns_theta_min         2.692
_diffrn_ambient_temperature      299.08
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_oxdiff_ac3_digest_hkl    01c49a4876d3f0779c7e4642b413e878bcbc87
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2265
_reflns_number_total             2316
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.832
_refine_diff_density_min         -0.665
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       0.0112(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     80
_refine_ls_number_reflns         2316
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0117
_refine_ls_R_factor_gt           0.0112
_refine_ls_restrained_S_all      1.156
_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)+(0.0111P)²+0.3421P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0291
_refine_ls_wR_factor_ref         0.0292
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Pr1 Pr 0.50774(2) 0.250000 0.29192(2) 0.01063(3) Uani 1 2 d S T P . .
V1 V 0.25949(3) -0.250000 0.08714(2) 0.00923(4) Uani 1 2 d S T P . .
V2 V 0.69505(3) 0.750000 0.42341(2) 0.01105(5) Uani 1 2 d S T P . .
K1 K -0.31025(5) -0.250000 0.07938(4) 0.01652(6) Uani 1 2 d S T P . .
K3 K 0.99520(5) 0.750000 0.80706(4) 0.01931(7) Uani 1 2 d S T P . .
K2 K 0.13645(5) 0.750000 0.41170(4) 0.02185(7) Uani 1 2 d S T P . .
O5 O 0.79028(17) 0.750000 0.57982(12) 0.0173(2) Uani 1 2 d S T P . .
O1 O 0.03911(18) -0.250000 0.09300(16) 0.0260(3) Uani 1 2 d S T P . .
O2 O 0.32755(17) -0.250000 -0.07676(12) 0.0178(2) Uani 1 2 d S T P . .
O4 O 0.75122(13) 0.51225(17) 0.33514(10) 0.02119(17) Uani 1 1 d . . . . .
O3 O 0.33823(14) -0.01165(17) 0.16763(10) 0.02217(18) Uani 1 1 d . . . . .
O6 O 0.47618(19) 0.750000 0.45370(16) 0.0458(6) Uani 1 2 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Pr1 V2 3.2408(3) 3_666 ?
Pr1 V2 3.52145(14) . ?
Pr1 V2 3.52146(15) 1_545 ?
Pr1 K1 3.8980(2) 1_665 ?
Pr1 K1 3.8980(2) 1_655 ?
Pr1 O5 2.6078(13) 3_666 ?
Pr1 O2 2.4927(12) 3_655 ?
Pr1 O4 2.4409(10) . ?
Pr1 O4 2.4409(9) 4_565 ?
Pr1 O3 2.3487(9) 4_565 ?
Pr1 O3 2.3487(9) . ?
Pr1 O6 2.5305(16) 3_666 ?
V1 K1 3.2576(4) 1_655 ?
V1 K1 3.4131(2) 3_545 ?
V1 K1 3.4131(2) 3 ?
V1 K3 3.6910(3) 3_656 ?
V1 K3 3.6910(3) 3_666 ?
V1 K3 3.4031(4) 1_444 ?
V1 K2 3.3728(5) 1_545 ?
V1 O1 1.6693(13) . ?
V1 O2 1.7169(12) . ?
V1 O3 1.7224(9) 4 ?
V1 O3 1.7224(9) . ?
V2 K1 3.4206(4) 1_665 ?
V2 K2 3.6040(3) 3_676 ?
V2 K2 3.3436(5) 1_655 ?
V2 K2 3.6040(3) 3_666 ?
V2 O5 1.7038(12) . ?
V2 O4 1.7144(10) 4_575 ?
V2 O4 1.7143(10) . ?
V2 O6 1.6878(15) . ?
K1 O1 2.6447(14) . ?
K1 O2 3.1286(13) 1_455 ?
K1 O2 2.95939(8) 3 ?
K1 O2 2.95940(8) 3_545 ?
K1 O4 2.9365(11) 4_465 ?
K1 O4 2.9365(11) 1_445 ?
K1 O3 2.9077(11) 2_545 ?
K1 O3 2.9077(11) 3 ?
K1 O3 3.1470(12) 4_455 ?
K1 O3 3.1470(12) 1_455 ?
K3 O5 2.7203(12) . ?
K3 O1 3.1310(5) 3_656 ?
K3 O1 3.1310(5) 3_666 ?
K3 O1 2.8575(17) 1_666 ?
K3 O2 2.7509(14) 1_666 ?
K3 O4 2.8582(10) 3_766 ?
K3 O4 2.8582(10) 2_756 ?
K3 O3 2.9734(12) 2_656 ?
K3 O3 2.9734(12) 3_666 ?
K2 O5 3.0089(3) 3_676 ?
K2 O5 3.1293(14) 1_455 ?
K2 O5 3.0089(2) 3_666 ?
K2 O1 3.2422(17) 1_565 ?
K2 O4 3.3140(10) 1_455 ?
K2 O4 3.0655(11) 2_656 ?
K2 O4 3.0654(11) 3_666 ?
K2 O4 3.3140(10) 4_475 ?
K2 O3 3.2129(11) 1_565 ?
K2 O3 3.2129(11) 4_565 ?
K2 O6 2.5977(15) . ?

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
V2 Pr1 V2 82.472(5) 3_666 . ?
V2 Pr1 V2 114.183(7) . 1_545 ?
V2 Pr1 V2 82.471(5) 3_666 1_545 ?
V2 Pr1 K1 54.622(6) . 1_665 ?
V2 Pr1 K1 54.622(6) 1_545 1_655 ?
V2 Pr1 K1 133.989(6) . 1_655 ?
V2 Pr1 K1 130.517(4) 3_666 1_665 ?
V2 Pr1 K1 130.517(4) 3_666 1_655 ?
V2 Pr1 K1 133.989(7) 1_545 1_665 ?
K1 Pr1 K1 98.654(8) 1_655 1_665 ?
O5 Pr1 V2 99.466(14) 3_666 . ?
O5 Pr1 V2 31.58(3) 3_666 3_666 ?
O5 Pr1 V2 99.466(14) 3_666 1_545 ?
O5 Pr1 K1 125.496(10) 3_666 1_665 ?
O5 Pr1 K1 125.496(10) 3_666 1_655 ?
O2 Pr1 V2 178.26(3) 3_655 3_666 ?
O2 Pr1 V2 96.603(17) 3_655 1_545 ?
O2 Pr1 V2 96.603(17) 3_655 . ?
O2 Pr1 K1 49.387(4) 3_655 1_655 ?
O2 Pr1 K1 49.387(4) 3_655 1_665 ?
O2 Pr1 O5 150.16(4) 3_655 3_666 ?
O2 Pr1 O6 147.25(5) 3_655 3_666 ?
O4 Pr1 V2 26.24(2) 4_565 1_545 ?
O4 Pr1 V2 99.77(3) 4_565 . ?
O4 Pr1 V2 102.27(2) 4_565 3_666 ?
O4 Pr1 V2 99.77(3) . 1_545 ?
O4 Pr1 V2 26.24(2) . . ?
O4 Pr1 V2 102.27(2) . 3_666 ?
O4 Pr1 K1 48.82(2) . 1_665 ?
O4 Pr1 K1 107.77(2) . 1_655 ?
O4 Pr1 K1 107.77(2) 4_565 1_665 ?
O4 Pr1 K1 48.82(2) 4_565 1_655 ?
O4 Pr1 O5 124.74(3) . 3_666 ?
O4 Pr1 O5 124.74(3) 4_565 3_666 ?
O4 Pr1 O2 76.41(3) 4_565 3_655 ?
O4 Pr1 O2 76.41(3) . 3_655 ?
O4 Pr1 O4 78.88(5) . 4_565 ?
O4 Pr1 O6 78.44(3) . 3_666 ?
O4 Pr1 O6 78.44(3) 4_565 3_666 ?
O3 Pr1 V2 81.70(3) 4_565 . ?
O3 Pr1 V2 101.39(3) 4_565 3_666 ?
O3 Pr1 V2 164.09(3) 4_565 1_545 ?
O3 Pr1 V2 164.09(3) . . ?
O3 Pr1 V2 101.39(3) . 3_666 ?
O3 Pr1 V2 81.70(3) . 1_545 ?
O3 Pr1 K1 114.14(3) . 1_665 ?
O3 Pr1 K1 53.83(3) 4_565 1_665 ?
O3 Pr1 K1 53.83(3) . 1_655 ?
O3 Pr1 K1 114.14(3) 4_565 1_655 ?
O3 Pr1 O5 77.76(3) . 3_666 ?
O3 Pr1 O5 77.76(3) 4_565 3_666 ?
O3 Pr1 O2 79.90(3) . 3_655 ?
O3 Pr1 O2 79.90(3) 4_565 3_655 ?
O3 Pr1 O4 156.28(3) . . ?
O3 Pr1 O4 156.28(3) 4_565 4_565 ?
O3 Pr1 O4 94.51(4) 4_565 . ?
O3 Pr1 O4 94.51(4) . 4_565 ?
O3 Pr1 O3 82.40(5) 4_565 . ?
O3 Pr1 O6 122.91(3) 4_565 3_666 ?
O3 Pr1 O6 122.91(3) . 3_666 ?
O6 Pr1 V2 67.422(15) 3_666 1_545 ?
O6 Pr1 V2 31.01(3) 3_666 3_666 ?
O6 Pr1 V2 67.422(15) 3_666 . ?
O6 Pr1 K1 122.012(16) 3_666 1_655 ?
O6 Pr1 K1 122.012(16) 3_666 1_665 ?
O6 Pr1 O5 62.59(4) 3_666 3_666 ?
K1 V1 K1 120.037(13) 3_545 3 ?
K1 V1 K1 82.439(8) 1_655 3_545 ?
K1 V1 K1 82.439(8) 1_655 3 ?
K1 V1 K3 60.508(7) 3 3_666 ?
K1 V1 K3 122.218(6) 1_655 3_666 ?
K1 V1 K3 153.542(11) 3 3_656 ?
K1 V1 K3 122.218(6) 1_655 3_656 ?
K1 V1 K3 153.542(11) 3_545 3_666 ?
K1 V1 K3 60.508(7) 3_545 3_656 ?
K1 V1 K3 123.728(12) 1_655 1_444 ?
K1 V1 K2 108.274(11) 1_655 1_545 ?
K3 V1 K1 70.860(8) 1_444 3 ?
K3 V1 K1 70.860(8) 1_444 3_545 ?
K3 V1 K3 106.445(11) 3_656 3_666 ?
K3 V1 K3 86.016(8) 1_444 3_666 ?
K3 V1 K3 86.016(8) 1_444 3_656 ?
K2 V1 K1 119.936(6) 1_545 3 ?
K2 V1 K1 119.936(6) 1_545 3_545 ?
K2 V1 K3 64.796(7) 1_545 3_656 ?
K2 V1 K3 64.796(7) 1_545 3_666 ?
K2 V1 K3 127.998(12) 1_545 1_444 ?
O1 V1 K1 97.87(3) . 3_545 ?
O1 V1 K1 97.87(3) . 3 ?
O1 V1 K1 179.36(6) . 1_655 ?
O1 V1 K3 57.578(19) . 3_666 ?
O1 V1 K3 56.91(6) . 1_444 ?
O1 V1 K3 57.578(19) . 3_656 ?
O1 V1 K2 71.09(6) . 1_545 ?
O1 V1 O2 110.35(7) . . ?
O1 V1 O3 108.80(5) . 4 ?
O1 V1 O3 108.80(5) . . ?
O2 V1 K1 70.29(5) . 1_655 ?
O2 V1 K1 60.118(7) . 3_545 ?
O2 V1 K1 60.118(7) . 3 ?
O2 V1 K3 115.86(2) . 3_656 ?
O2 V1 K3 53.44(5) . 1_444 ?
O2 V1 K3 115.86(2) . 3_666 ?
O2 V1 K2 178.57(5) . 1_545 ?
O2 V1 O3 109.53(4) . 4 ?
O2 V1 O3 109.53(4) . . ?
O3 V1 K1 58.40(3) . 3 ?
O3 V1 K1 58.40(3) 4 3_545 ?
O3 V1 K1 153.31(4) . 3_545 ?
O3 V1 K1 153.31(4) 4 3 ?
O3 V1 K1 70.88(4) 4 1_655 ?
O3 V1 K1 70.88(4) . 1_655 ?
O3 V1 K3 52.45(4) . 3_666 ?
O3 V1 K3 134.53(4) . 3_656 ?
O3 V1 K3 125.09(4) 4 1_444 ?
O3 V1 K3 134.53(4) 4 3_666 ?
O3 V1 K3 125.09(4) . 1_444 ?
O3 V1 K3 52.45(4) 4 3_656 ?
O3 V1 K2 69.76(4) . 1_545 ?
O3 V1 K2 69.76(4) 4 1_545 ?
O3 V1 O3 109.81(7) . 4 ?
Pr1 V2 Pr1 114.183(7) . 1_565 ?
Pr1 V2 Pr1 97.529(5) 3_666 1_565 ?
Pr1 V2 Pr1 97.529(5) 3_666 . ?
Pr1 V2 K1 151.072(10) 3_666 1_665 ?
Pr1 V2 K2 76.796(8) 3_666 3_676 ?
Pr1 V2 K2 67.523(5) . 3_666 ?
Pr1 V2 K2 76.796(8) 3_666 3_666 ?
Pr1 V2 K2 174.307(10) . 3_676 ?
Pr1 V2 K2 67.523(6) 1_565 3_676 ?
Pr1 V2 K2 174.307(10) 1_565 3_666 ?
Pr1 V2 K2 121.147(11) 3_666 1_655 ?
K1 V2 Pr1 68.302(5) 1_665 . ?
K1 V2 Pr1 68.302(5) 1_665 1_565 ?
K1 V2 K2 116.970(8) 1_665 3_666 ?
K1 V2 K2 116.970(8) 1_665 3_676 ?
K2 V2 Pr1 112.549(5) 1_655 . ?
K2 V2 Pr1 112.549(5) 1_655 1_565 ?
K2 V2 K1 87.780(11) 1_655 1_665 ?
K2 V2 K2 70.696(8) 1_655 3_666 ?
K2 V2 K2 110.233(12) 3_676 3_666 ?
K2 V2 K2 70.696(8) 1_655 3_676 ?
O5 V2 Pr1 120.062(12) . . ?
O5 V2 Pr1 120.062(12) . 1_565 ?
O5 V2 Pr1 53.27(5) . 3_666 ?
O5 V2 K1 155.66(5) . 1_665 ?
O5 V2 K2 67.88(5) . 1_655 ?
O5 V2 K2 56.164(10) . 3_666 ?
O5 V2 K2 56.164(10) . 3_676 ?
O5 V2 O4 111.27(4) . 4_575 ?
O5 V2 O4 111.27(4) . . ?
O4 V2 Pr1 39.01(3) 4_575 1_565 ?
O4 V2 Pr1 126.86(4) 4_575 . ?
O4 V2 Pr1 124.87(3) . 3_666 ?
O4 V2 Pr1 124.87(3) 4_575 3_666 ?
O4 V2 Pr1 126.86(4) . 1_565 ?
O4 V2 Pr1 39.01(3) . . ?
O4 V2 K1 59.14(4) 4_575 1_665 ?
O4 V2 K1 59.14(4) . 1_665 ?
O4 V2 K2 58.10(4) . 3_666 ?
O4 V2 K2 74.12(3) 4_575 1_655 ?
O4 V2 K2 58.10(4) 4_575 3_676 ?
O4 V2 K2 144.77(4) 4_575 3_666 ?
O4 V2 K2 144.77(4) . 3_676 ?
O4 V2 K2 74.12(3) . 1_655 ?
O4 V2 O4 110.17(7) . 4_575 ?
O6 V2 Pr1 71.09(3) . . ?
O6 V2 Pr1 50.57(6) . 3_666 ?
O6 V2 Pr1 71.09(3) . 1_565 ?
O6 V2 K1 100.50(6) . 1_665 ?
O6 V2 K2 105.07(3) . 3_676 ?
O6 V2 K2 105.07(3) . 3_666 ?
O6 V2 K2 171.72(6) . 1_655 ?
O6 V2 O5 103.84(7) . . ?
O6 V2 O4 110.07(4) . 4_575 ?
O6 V2 O4 110.07(4) . . ?
V1 K1 V1 97.560(8) 1_455 3_545 ?
O1 K1 V1 175.71(4) . 1_455 ?
O1 K1 V1 84.542(19) . 3_545 ?
O1 K1 O2 92.55(3) . 3_545 ?
O1 K1 O2 92.55(3) . 3 ?
O1 K1 O2 153.19(4) . 1_455 ?
O1 K1 O4 79.11(4) . 4_465 ?
O1 K1 O4 79.11(4) . 1_445 ?
O1 K1 O3 146.53(3) . 4_455 ?
O1 K1 O3 95.90(4) . 3 ?
O1 K1 O3 95.90(4) . 2_545 ?
O1 K1 O3 146.53(3) . 1_455 ?
O2 K1 V1 150.04(3) 3 3_545 ?
O2 K1 V1 31.11(2) 1_455 1_455 ?
O2 K1 V1 87.48(3) 3 1_455 ?
O2 K1 V1 30.20(2) 3_545 3_545 ?
O2 K1 V1 82.160(13) 1_455 3_545 ?
O2 K1 V1 87.48(3) 3_545 1_455 ?
O2 K1 O2 87.55(3) 3_545 1_455 ?
O2 K1 O2 174.84(5) 3_545 3 ?
O2 K1 O2 87.55(3) 3 1_455 ?
O2 K1 O3 61.16(3) 3 1_455 ?
O2 K1 O3 114.35(3) 3_545 1_455 ?
O2 K1 O3 114.35(3) 3 4_455 ?
O2 K1 O3 53.19(3) 1_455 1_455 ?
O2 K1 O3 53.19(3) 1_455 4_455 ?
O2 K1 O3 61.16(3) 3_545 4_455 ?
O4 K1 V1 144.82(2) 4_465 3_545 ?
O4 K1 V1 97.14(2) 4_465 1_455 ?
O4 K1 V1 89.311(19) 1_445 3_545 ?
O4 K1 V1 97.14(2) 1_445 1_455 ?
O4 K1 O2 119.49(3) 4_465 3_545 ?
O4 K1 O2 123.74(3) 4_465 1_455 ?
O4 K1 O2 119.49(3) 1_445 3 ?
O4 K1 O2 62.34(3) 1_445 3_545 ?
O4 K1 O2 123.74(3) 1_445 1_455 ?
O4 K1 O2 62.34(3) 4_465 3 ?
O4 K1 O4 57.20(4) 4_465 1_445 ?
O4 K1 O3 70.56(3) 4_465 1_455 ?
O4 K1 O3 95.51(3) 4_465 4_455 ?
O4 K1 O3 95.51(3) 1_445 1_455 ?
O4 K1 O3 70.56(3) 1_445 4_455 ?
O3 K1 V1 31.141(17) 1_455 1_455 ?
O3 K1 V1 93.34(2) 3 3_545 ?
O3 K1 V1 30.300(19) 2_545 3_545 ?
O3 K1 V1 31.141(17) 4_455 1_455 ?
O3 K1 V1 87.73(2) 2_545 1_455 ?
O3 K1 V1 81.337(19) 4_455 3_545 ?
O3 K1 V1 128.70(2) 1_455 3_545 ?
O3 K1 V1 87.73(2) 3 1_455 ?
O3 K1 O2 61.91(3) 3 1_455 ?
O3 K1 O2 61.91(3) 2_545 1_455 ?
O3 K1 O2 57.21(3) 2_545 3_545 ?
O3 K1 O2 121.43(3) 3 3_545 ?
O3 K1 O2 57.21(3) 3 3 ?
O3 K1 O2 121.43(3) 2_545 3 ?
O3 K1 O4 119.03(3) 3 4_465 ?
O3 K1 O4 174.11(3) 3 1_445 ?
O3 K1 O4 119.03(3) 2_545 1_445 ?
O3 K1 O4 174.11(3) 2_545 4_465 ?
O3 K1 O3 86.94(3) 3 1_455 ?
O3 K1 O3 115.03(2) 3 4_455 ?
O3 K1 O3 86.94(3) 2_545 4_455 ?
O3 K1 O3 64.29(4) 2_545 3 ?
O3 K1 O3 115.03(2) 2_545 1_455 ?
O3 K1 O3 53.21(4) 4_455 1_455 ?
V1 K3 V1 93.983(8) 1_666 3_656 ?
V1 K3 K1 76.085(11) 1_666 1_666 ?
K1 K3 V1 55.909(6) 1_666 3_656 ?
O5 K3 V1 86.755(19) . 3_656 ?
O5 K3 V1 178.76(3) . 1_666 ?
O5 K3 K1 105.15(3) . 1_666 ?
O5 K3 O1 102.39(3) . 3_666 ?
O5 K3 O1 102.39(3) . 3_656 ?
O5 K3 O1 151.93(4) . 1_666 ?
O5 K3 O2 148.68(4) . 1_666 ?
O5 K3 O4 88.13(3) . 2_756 ?
O5 K3 O4 88.13(3) . 3_766 ?
O5 K3 O3 66.23(3) . 2_656 ?
O5 K3 O3 66.23(3) . 3_666 ?
O1 K3 V1 128.29(3) 3_666 3_656 ?
O1 K3 V1 76.674(17) 1_666 3_656 ?
O1 K3 V1 26.75(2) 3_656 3_656 ?
O1 K3 V1 77.93(3) 3_656 1_666 ?
O1 K3 V1 77.93(3) 3_666 1_666 ?
O1 K3 V1 29.31(3) 1_666 1_666 ?
O1 K3 K1 46.78(3) 1_666 1_666 ?
O1 K3 K1 72.71(3) 3_656 1_666 ?
O1 K3 K1 72.71(3) 3_666 1_666 ?
O1 K3 O1 72.13(3) 1_666 3_666 ?
O1 K3 O1 141.55(6) 3_666 3_656 ?
O1 K3 O1 72.13(3) 1_666 3_656 ?
O1 K3 O4 115.07(3) 1_666 3_766 ?
O1 K3 O4 115.07(3) 1_666 2_756 ?
O1 K3 O3 90.08(3) 1_666 2_656 ?
O1 K3 O3 90.08(3) 1_666 3_666 ?
O2 K3 V1 30.09(3) 1_666 1_666 ?
O2 K3 V1 110.990(15) 1_666 3_656 ?
O2 K3 K1 106.17(3) 1_666 1_666 ?
O2 K3 O1 86.93(3) 1_666 3_666 ?
O2 K3 O1 59.39(4) 1_666 1_666 ?
O2 K3 O1 86.93(3) 1_666 3_656 ?
O2 K3 O4 65.89(3) 1_666 2_756 ?
O2 K3 O4 65.89(3) 1_666 3_766 ?
O2 K3 O3 137.37(3) 1_666 2_656 ?
O2 K3 O3 137.37(3) 1_666 3_666 ?
O4 K3 V1 90.83(2) 2_756 1_666 ?
O4 K3 V1 93.67(2) 3_766 3_656 ?
O4 K3 V1 90.83(2) 3_766 1_666 ?
O4 K3 V1 158.91(2) 2_756 3_656 ?
O4 K3 K1 144.96(2) 3_766 1_666 ?
O4 K3 K1 144.96(2) 2_756 1_666 ?
O4 K3 O1 136.79(3) 2_756 3_656 ?
O4 K3 O1 136.79(3) 3_766 3_666 ?
O4 K3 O1 72.81(3) 3_766 3_656 ?
O4 K3 O1 72.81(3) 2_756 3_666 ?
O4 K3 O4 65.71(4) 2_756 3_766 ?
O4 K3 O3 109.67(3) 3_766 2_656 ?
O4 K3 O3 109.67(3) 2_756 3_666 ?
O4 K3 O3 154.30(3) 3_766 3_666 ?
O4 K3 O3 154.30(3) 2_756 2_656 ?
O3 K3 V1 114.79(2) 3_666 1_666 ?
O3 K3 V1 114.79(2) 2_656 1_666 ?
O3 K3 V1 86.86(2) 3_666 3_656 ?
O3 K3 V1 27.340(18) 2_656 3_656 ?
O3 K3 K1 51.58(2) 3_666 1_666 ?
O3 K3 K1 51.58(2) 2_656 1_666 ?
O3 K3 O1 112.94(3) 3_666 3_656 ?
O3 K3 O1 112.94(3) 2_656 3_666 ?
O3 K3 O1 53.64(3) 3_666 3_666 ?
O3 K3 O1 53.64(3) 2_656 3_656 ?
O3 K3 O3 62.70(4) 2_656 3_666 ?
O5 K2 V2 30.29(2) 1_455 1_455 ?
O5 K2 V2 100.53(3) 3_676 1_455 ?
O5 K2 V2 100.53(3) 3_666 1_455 ?
O5 K2 O5 98.07(3) 3_666 1_455 ?
O5 K2 O5 98.07(3) 3_676 1_455 ?
O5 K2 O5 158.57(5) 3_676 3_666 ?
O5 K2 O1 93.80(2) 3_676 1_565 ?
O5 K2 O1 93.80(2) 3_666 1_565 ?
O5 K2 O1 110.06(3) 1_455 1_565 ?
O5 K2 O4 75.56(3) 3_676 4_475 ?
O5 K2 O4 115.18(3) 3_666 2_656 ?
O5 K2 O4 51.84(2) 1_455 1_455 ?
O5 K2 O4 125.75(3) 3_666 4_475 ?
O5 K2 O4 55.35(3) 3_676 2_656 ?
O5 K2 O4 51.84(2) 1_455 4_475 ?
O5 K2 O4 125.75(3) 3_676 1_455 ?
O5 K2 O4 55.35(3) 3_666 3_666 ?
O5 K2 O4 75.56(3) 3_666 1_455 ?
O5 K2 O4 115.18(3) 3_676 3_666 ?
O5 K2 O3 60.04(3) 3_676 1_565 ?
O5 K2 O3 111.26(3) 3_676 4_565 ?
O5 K2 O3 144.60(3) 1_455 4_565 ?
O5 K2 O3 60.04(3) 3_666 4_565 ?
O5 K2 O3 144.60(3) 1_455 1_565 ?
O5 K2 O3 111.26(3) 3_666 1_565 ?
O1 K2 V2 79.76(3) 1_565 1_455 ?
O1 K2 O4 65.79(3) 1_565 1_455 ?
O1 K2 O4 65.79(3) 1_565 4_475 ?
O4 K2 V2 103.63(2) 2_656 1_455 ?
O4 K2 V2 29.840(17) 4_475 1_455 ?
O4 K2 V2 103.63(2) 3_666 1_455 ?
O4 K2 V2 29.840(17) 1_455 1_455 ?
O4 K2 O5 77.58(3) 3_666 1_455 ?
O4 K2 O5 77.58(3) 2_656 1_455 ?
O4 K2 O1 149.147(19) 2_656 1_565 ?
O4 K2 O1 149.147(19) 3_666 1_565 ?
O4 K2 O4 129.405(19) 2_656 1_455 ?
O4 K2 O4 50.20(4) 1_455 4_475 ?
O4 K2 O4 101.87(3) 2_656 4_475 ?
O4 K2 O4 129.405(19) 3_666 4_475 ?
O4 K2 O4 101.87(3) 3_666 1_455 ?
O4 K2 O4 60.77(4) 2_656 3_666 ?
O4 K2 O3 135.50(3) 2_656 4_565 ?
O4 K2 O3 105.64(3) 3_666 4_565 ?
O4 K2 O3 105.64(3) 2_656 1_565 ?
O4 K2 O3 135.50(3) 3_666 1_565 ?
O3 K2 V2 120.86(2) 4_565 1_455 ?
O3 K2 V2 120.86(2) 1_565 1_455 ?
O3 K2 O1 50.58(3) 4_565 1_565 ?
O3 K2 O1 50.58(3) 1_565 1_565 ?
O3 K2 O4 93.84(3) 1_565 4_475 ?
O3 K2 O4 116.05(3) 4_565 4_475 ?
O3 K2 O4 116.05(3) 1_565 1_455 ?
O3 K2 O4 93.84(3) 4_565 1_455 ?
O3 K2 O3 52.04(4) 4_565 1_565 ?
O6 K2 V2 168.75(4) . 1_455 ?
O6 K2 O5 79.28(2) . 3_676 ?
O6 K2 O5 79.28(2) . 3_666 ?
O6 K2 O5 138.46(4) . 1_455 ?
O6 K2 O1 111.48(5) . 1_565 ?
O6 K2 O4 154.35(2) . 1_455 ?
O6 K2 O4 66.86(4) . 2_656 ?
O6 K2 O4 66.86(4) . 3_666 ?
O6 K2 O4 154.35(2) . 4_475 ?
O6 K2 O3 68.95(4) . 4_565 ?
O6 K2 O3 68.95(4) . 1_565 ?
Pr1 O5 K3 94.58(4) 3_666 . ?
Pr1 O5 K2 98.43(3) 3_666 3_666 ?
Pr1 O5 K2 176.99(5) 3_666 1_655 ?
Pr1 O5 K2 98.43(3) 3_666 3_676 ?
V2 O5 Pr1 95.16(5) . 3_666 ?
V2 O5 K3 170.27(7) . . ?
V2 O5 K2 81.83(5) . 1_655 ?
V2 O5 K2 95.78(3) . 3_676 ?
V2 O5 K2 95.78(3) . 3_666 ?
K3 O5 K2 88.44(4) . 1_655 ?
K3 O5 K2 82.78(2) . 3_676 ?
K3 O5 K2 82.78(2) . 3_666 ?
K2 O5 K2 81.93(3) 3_676 1_655 ?
K2 O5 K2 158.57(5) 3_676 3_666 ?
K2 O5 K2 81.93(3) 3_666 1_655 ?
V1 O1 K1 175.07(9) . . ?
V1 O1 K3 95.68(3) . 3_666 ?
V1 O1 K3 93.78(6) . 1_444 ?
V1 O1 K3 95.68(3) . 3_656 ?
V1 O1 K2 79.77(6) . 1_545 ?
K1 O1 K3 81.28(4) . 1_444 ?
K1 O1 K3 85.90(3) . 3_666 ?
K1 O1 K3 85.90(3) . 3_656 ?
K1 O1 K2 105.17(5) . 1_545 ?
K3 O1 K3 107.87(3) 1_444 3_666 ?
K3 O1 K3 107.87(3) 1_444 3_656 ?
K3 O1 K3 141.55(6) 3_666 3_656 ?
K3 O1 K2 73.05(3) 3_666 1_545 ?
K3 O1 K2 173.55(5) 1_444 1_545 ?
K3 O1 K2 73.05(3) 3_656 1_545 ?
Pr1 O2 K1 88.86(4) 3_655 1_655 ?
Pr1 O2 K1 90.86(2) 3_655 3 ?
Pr1 O2 K1 90.86(2) 3_655 3_545 ?
Pr1 O2 K3 96.06(4) 3_655 1_444 ?
V1 O2 Pr1 167.46(7) . 3_655 ?
V1 O2 K1 78.60(5) . 1_655 ?
V1 O2 K1 89.68(2) . 3 ?
V1 O2 K1 89.68(2) . 3_545 ?
V1 O2 K3 96.48(5) . 1_444 ?
K1 O2 K1 92.44(3) 3 1_655 ?
K1 O2 K1 174.85(5) 3_545 3 ?
K1 O2 K1 92.44(3) 3_545 1_655 ?
K3 O2 K1 87.49(3) 1_444 3_545 ?
K3 O2 K1 175.08(5) 1_444 1_655 ?
K3 O2 K1 87.49(3) 1_444 3 ?
Pr1 O4 K1 92.45(3) . 1_665 ?
Pr1 O4 K3 94.52(3) . 3_766 ?
Pr1 O4 K2 91.26(3) . 3_666 ?
Pr1 O4 K2 165.60(4) . 1_655 ?
V2 O4 Pr1 114.75(5) . . ?
V2 O4 K1 90.79(4) . 1_665 ?
V2 O4 K3 150.67(5) . 3_766 ?
V2 O4 K2 93.56(4) . 3_666 ?
V2 O4 K2 76.04(3) . 1_655 ?
K1 O4 K2 172.51(4) 1_665 3_666 ?
K1 O4 K2 97.05(3) 1_665 1_655 ?
K3 O4 K1 85.97(3) 3_766 1_665 ?
K3 O4 K2 87.26(3) 3_766 3_666 ?
K3 O4 K2 75.46(2) 3_766 1_655 ?
K2 O4 K2 78.13(3) 3_666 1_655 ?
Pr1 O3 K1 97.24(3) . 3 ?
Pr1 O3 K1 89.13(3) . 1_655 ?
Pr1 O3 K3 94.00(3) . 3_666 ?
Pr1 O3 K2 98.83(3) . 1_545 ?
V1 O3 Pr1 164.91(6) . . ?
V1 O3 K1 77.98(4) . 1_655 ?
V1 O3 K1 91.30(4) . 3 ?
V1 O3 K3 100.21(4) . 3_666 ?
V1 O3 K2 80.04(4) . 1_545 ?
K1 O3 K1 93.06(3) 3 1_655 ?
K1 O3 K3 75.17(3) 3 3_666 ?
K1 O3 K2 115.33(3) 1_655 1_545 ?
K1 O3 K2 147.38(4) 3 1_545 ?
K3 O3 K1 168.10(4) 3_666 1_655 ?
K3 O3 K2 75.55(3) 3_666 1_545 ?
Pr1 O6 K2 101.11(5) 3_666 . ?
V2 O6 Pr1 98.42(7) . 3_666 ?
V2 O6 K2 160.47(9) . . ?

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
Pr1 V2 O5 Pr1 -75.94(3) . . . 3_666 ?
Pr1 V2 O5 Pr1 75.94(3) 1_565 . . 3_666 ?
Pr1 V2 O5 K2 104.06(3) . . . 1_655 ?
Pr1 V2 O5 K2 174.975(12) 1_565 . . 3_666 ?
Pr1 V2 O5 K2 23.10(6) . . . 3_666 ?
Pr1 V2 O5 K2 -99.04(3) 3_666 . . 3_676 ?
Pr1 V2 O5 K2 180.000(0) 3_666 . . 1_655 ?
Pr1 V2 O5 K2 -174.975(12) . . . 3_676 ?
Pr1 V2 O5 K2 -104.06(3) 1_565 . . 1_655 ?
Pr1 V2 O5 K2 -23.10(6) 1_565 . . 3_676 ?
Pr1 V2 O5 K2 99.04(3) 3_666 . . 3_666 ?
Pr1 V2 O4 Pr1 52.66(6) 3_666 . . . ?
Pr1 V2 O4 Pr1 -83.57(5) 1_565 . . . ?
Pr1 V2 O4 K1 145.723(19) 3_666 . . 1_665 ?
Pr1 V2 O4 K1 93.06(5) . . . 1_665 ?
Pr1 V2 O4 K1 9.49(4) 1_565 . . 1_665 ?
Pr1 V2 O4 K3 176.22(15) . . . 3_766 ?
Pr1 V2 O4 K3 92.66(11) 1_565 . . 3_766 ?
Pr1 V2 O4 K3 -131.12(9) 3_666 . . 3_766 ?
Pr1 V2 O4 K2 106.56(3) 1_565 . . 1_655 ?
Pr1 V2 O4 K2 -40.38(4) 3_666 . . 3_666 ?
Pr1 V2 O4 K2 -169.87(5) . . . 1_655 ?
Pr1 V2 O4 K2 -176.605(13) 1_565 . . 3_666 ?
Pr1 V2 O4 K2 -117.21(2) 3_666 . . 1_655 ?
Pr1 V2 O4 K2 -93.04(5) . . . 3_666 ?
Pr1 V2 O6 Pr1 -117.448(17) 1_565 . . 3_666 ?
Pr1 V2 O6 Pr1 117.448(17) . . . 3_666 ?
Pr1 V2 O6 K2 180.000(1) 3_666 . . . ?
Pr1 V2 O6 K2 62.552(17) 1_565 . . . ?
Pr1 V2 O6 K2 -62.552(17) . . . . ?
K1 V1 O1 K3 47.42(4) 3_545 . . 3_656 ?
K1 V1 O1 K3 -169.38(3) 3_545 . . 3_666 ?
K1 V1 O1 K3 60.977(10) 3 . . 1_444 ?
K1 V1 O1 K3 169.38(3) 3 . . 3_656 ?
K1 V1 O1 K3 -47.42(4) 3 . . 3_666 ?
K1 V1 O1 K3 -60.977(10) 3_545 . . 1_444 ?
K1 V1 O1 K2 -119.023(10) 3 . . 1_545 ?
K1 V1 O1 K2 119.023(10) 3_545 . . 1_545 ?
K1 V1 O2 Pr1 92.56(3) 3 . . 3_655 ?
K1 V1 O2 Pr1 -92.56(3) 3_545 . . 3_655 ?
K1 V1 O2 Pr1 0.000(0) 1_655 . . 3_655 ?
K1 V1 O2 K1 -92.56(3) 3_545 . . 1_655 ?
K1 V1 O2 K1 92.56(3) 3 . . 1_655 ?
K1 V1 O2 K1 -174.88(5) 3 . . 3_545 ?
K1 V1 O2 K1 174.88(5) 3_545 . . 3 ?
K1 V1 O2 K1 92.56(3) 1_655 . . 3_545 ?
K1 V1 O2 K1 -92.56(3) 1_655 . . 3 ?
K1 V1 O2 K3 180.0 1_655 . . 1_444 ?
K1 V1 O2 K3 -87.44(3) 3 . . 1_444 ?
K1 V1 O2 K3 87.44(3) 3_545 . . 1_444 ?
K1 V1 O3 Pr1 -31.8(2) 1_655 . . . ?
K1 V1 O3 Pr1 -29.8(3) 3_545 . . . ?
K1 V1 O3 Pr1 -124.6(2) 3 . . . ?
K1 V1 O3 K1 92.85(3) 1_655 . . 3 ?
K1 V1 O3 K1 -92.85(3) 3 . . 1_655 ?
K1 V1 O3 K1 2.00(8) 3_545 . . 1_655 ?
K1 V1 O3 K1 94.85(7) 3_545 . . 3 ?
K1 V1 O3 K3 168.01(4) 1_655 . . 3_666 ?
K1 V1 O3 K3 75.16(3) 3 . . 3_666 ?
K1 V1 O3 K3 170.01(5) 3_545 . . 3_666 ?
K1 V1 O3 K2 148.36(4) 3 . . 1_545 ?
K1 V1 O3 K2 -116.78(7) 3_545 . . 1_545 ?
K1 V1 O3 K2 -118.79(2) 1_655 . . 1_545 ?
K1 V2 O5 Pr1 180.000(0) 1_665 . . 3_666 ?
K1 V2 O5 K2 -80.96(3) 1_665 . . 3_666 ?
K1 V2 O5 K2 80.96(3) 1_665 . . 3_676 ?
K1 V2 O5 K2 0.000(0) 1_665 . . 1_655 ?
K1 V2 O4 Pr1 -93.06(5) 1_665 . . . ?
K1 V2 O4 K3 83.16(10) 1_665 . . 3_766 ?
K1 V2 O4 K2 97.07(2) 1_665 . . 1_655 ?
K1 V2 O4 K2 173.90(4) 1_665 . . 3_666 ?
K1 V2 O6 Pr1 180.0 1_665 . . 3_666 ?
K1 V2 O6 K2 0.000(0) 1_665 . . . ?
K3 V1 O1 K3 108.40(3) 1_444 . . 3_656 ?
K3 V1 O1 K3 -108.40(3) 3_656 . . 1_444 ?
K3 V1 O1 K3 143.20(7) 3_656 . . 3_666 ?
K3 V1 O1 K3 -143.20(7) 3_666 . . 3_656 ?
K3 V1 O1 K3 -108.40(3) 1_444 . . 3_666 ?
K3 V1 O1 K3 108.40(3) 3_666 . . 1_444 ?
K3 V1 O1 K2 71.60(3) 3_656 . . 1_545 ?
K3 V1 O1 K2 180.0 1_444 . . 1_545 ?
K3 V1 O1 K2 -71.60(3) 3_666 . . 1_545 ?
K3 V1 O2 Pr1 180.0 1_444 . . 3_655 ?
K3 V1 O2 Pr1 -117.11(2) 3_656 . . 3_655 ?
K3 V1 O2 Pr1 117.11(2) 3_666 . . 3_655 ?
K3 V1 O2 K1 24.55(5) 3_666 . . 3 ?
K3 V1 O2 K1 -117.11(2) 3_656 . . 1_655 ?
K3 V1 O2 K1 87.44(3) 1_444 . . 3 ?
K3 V1 O2 K1 -24.55(5) 3_656 . . 3_545 ?
K3 V1 O2 K1 180.0 1_444 . . 1_655 ?
K3 V1 O2 K1 -150.332(13) 3_666 . . 3_545 ?
K3 V1 O2 K1 150.332(13) 3_656 . . 3 ?
K3 V1 O2 K1 -87.44(3) 1_444 . . 3_545 ?
K3 V1 O2 K1 117.11(2) 3_666 . . 1_655 ?
K3 V1 O2 K3 62.89(2) 3_656 . . 1_444 ?
K3 V1 O2 K3 -62.89(2) 3_666 . . 1_444 ?
K3 V1 O3 Pr1 160.2(3) 3_666 . . . ?
K3 V1 O3 Pr1 85.0(2) 3_656 . . . ?
K3 V1 O3 Pr1 -150.1(2) 1_444 . . . ?
K3 V1 O3 K1 -118.34(3) 1_444 . . 1_655 ?
K3 V1 O3 K1 -25.48(5) 1_444 . . 3 ?
K3 V1 O3 K1 -168.01(4) 3_666 . . 1_655 ?
K3 V1 O3 K1 116.78(4) 3_656 . . 1_655 ?
K3 V1 O3 K1 -75.16(3) 3_666 . . 3 ?
K3 V1 O3 K1 -150.37(2) 3_656 . . 3 ?
K3 V1 O3 K3 49.68(5) 1_444 . . 3_666 ?
K3 V1 O3 K3 -75.21(5) 3_656 . . 3_666 ?
K3 V1 O3 K2 -2.01(5) 3_656 . . 1_545 ?
K3 V1 O3 K2 122.88(3) 1_444 . . 1_545 ?
K3 V1 O3 K2 73.20(3) 3_666 . . 1_545 ?
K2 V1 O1 K3 71.60(3) 1_545 . . 3_666 ?
K2 V1 O1 K3 -71.60(3) 1_545 . . 3_656 ?
K2 V1 O1 K3 180.0 1_545 . . 1_444 ?
K2 V1 O3 Pr1 87.0(2) 1_545 . . . ?
K2 V1 O3 K1 -148.36(4) 1_545 . . 3 ?
K2 V1 O3 K1 118.79(2) 1_545 . . 1_655 ?
K2 V1 O3 K3 -73.20(3) 1_545 . . 3_666 ?
K2 V2 O5 Pr1 180.0 1_655 . . 3_666 ?
K2 V2 O5 Pr1 -99.04(3) 3_666 . . 3_666 ?
K2 V2 O5 Pr1 99.04(3) 3_676 . . 3_666 ?
K2 V2 O5 K2 -161.92(6) 3_676 . . 3_666 ?
K2 V2 O5 K2 80.96(3) 1_655 . . 3_676 ?
K2 V2 O5 K2 80.96(3) 3_666 . . 1_655 ?
K2 V2 O5 K2 161.92(6) 3_666 . . 3_676 ?
K2 V2 O5 K2 -80.96(3) 1_655 . . 3_666 ?
K2 V2 O5 K2 -80.96(3) 3_676 . . 1_655 ?
K2 V2 O4 Pr1 172.941(18) 3_676 . . . ?
K2 V2 O4 Pr1 169.87(5) 1_655 . . . ?
K2 V2 O4 Pr1 93.04(5) 3_666 . . . ?
K2 V2 O4 K1 -94.00(6) 3_676 . . 1_665 ?
K2 V2 O4 K1 -97.07(2) 1_655 . . 1_665 ?
K2 V2 O4 K1 -173.90(4) 3_666 . . 1_665 ?
K2 V2 O4 K3 -10.84(16) 3_676 . . 3_766 ?
K2 V2 O4 K3 -90.74(11) 3_666 . . 3_766 ?
K2 V2 O4 K3 -13.91(10) 1_655 . . 3_766 ?
K2 V2 O4 K2 76.83(2) 1_655 . . 3_666 ?
K2 V2 O4 K2 -76.83(2) 3_666 . . 1_655 ?
K2 V2 O4 K2 3.07(6) 3_676 . . 1_655 ?
K2 V2 O4 K2 79.90(6) 3_676 . . 3_666 ?
K2 V2 O6 Pr1 58.159(15) 3_666 . . 3_666 ?
K2 V2 O6 Pr1 -58.159(15) 3_676 . . 3_666 ?
K2 V2 O6 K2 121.841(15) 3_676 . . . ?
K2 V2 O6 K2 -121.841(15) 3_666 . . . ?
O5 V2 O4 Pr1 111.93(6) . . . . ?
O5 V2 O4 K1 -155.01(5) . . . 1_665 ?
O5 V2 O4 K3 -71.85(12) . . . 3_766 ?
O5 V2 O4 K2 -57.94(5) . . . 1_655 ?
O5 V2 O4 K2 18.89(5) . . . 3_666 ?
O5 V2 O6 Pr1 0.0 . . . 3_666 ?
O5 V2 O6 K2 180.000(0) . . . . ?
O1 V1 O2 Pr1 180.000(0) . . . 3_655 ?
O1 V1 O2 K1 -87.44(3) . . . 3_545 ?
O1 V1 O2 K1 87.44(3) . . . 3 ?
O1 V1 O2 K1 180.0 . . . 1_655 ?
O1 V1 O2 K3 0.0 . . . 1_444 ?
O1 V1 O3 Pr1 147.6(2) . . . . ?
O1 V1 O3 K1 -87.73(6) . . . 3 ?
O1 V1 O3 K1 179.41(5) . . . 1_655 ?
O1 V1 O3 K3 -12.57(6) . . . 3_666 ?
O1 V1 O3 K2 60.63(6) . . . 1_545 ?
O2 V1 O1 K3 -108.40(3) . . . 3_666 ?
O2 V1 O1 K3 0.0 . . . 1_444 ?
O2 V1 O1 K3 108.40(3) . . . 3_656 ?
O2 V1 O1 K2 180.0 . . . 1_545 ?
O2 V1 O3 Pr1 -91.7(2) . . . . ?
O2 V1 O3 K1 32.97(5) . . . 3 ?
O2 V1 O3 K1 -59.89(5) . . . 1_655 ?
O2 V1 O3 K3 108.13(5) . . . 3_666 ?
O2 V1 O3 K2 -178.67(4) . . . 1_545 ?
O4 V2 O5 Pr1 118.37(4) 4_575 . . 3_666 ?
O4 V2 O5 Pr1 -118.37(4) . . . 3_666 ?
O4 V2 O5 K2 -142.59(4) 4_575 . . 3_666 ?
O4 V2 O5 K2 -61.63(4) 4_575 . . 1_655 ?
O4 V2 O5 K2 61.63(4) . . . 1_655 ?
O4 V2 O5 K2 -19.33(6) . . . 3_666 ?
O4 V2 O5 K2 142.59(4) . . . 3_676 ?
O4 V2 O5 K2 19.33(6) 4_575 . . 3_676 ?
O4 V2 O4 Pr1 -124.18(4) 4_575 . . . ?
O4 V2 O4 K1 -31.12(7) 4_575 . . 1_665 ?
O4 V2 O4 K3 52.04(15) 4_575 . . 3_766 ?
O4 V2 O4 K2 65.95(6) 4_575 . . 1_655 ?
O4 V2 O4 K2 142.78(4) 4_575 . . 3_666 ?
O4 V2 O6 Pr1 119.19(4) . . . 3_666 ?
O4 V2 O6 Pr1 -119.19(4) 4_575 . . 3_666 ?
O4 V2 O6 K2 60.81(4) 4_575 . . . ?
O4 V2 O6 K2 -60.81(4) . . . . ?
O3 V1 O1 K3 -11.80(6) 4 . . 3_656 ?
O3 V1 O1 K3 11.80(6) . . . 3_666 ?
O3 V1 O1 K3 120.20(4) . . . 1_444 ?
O3 V1 O1 K3 -131.41(4) . . . 3_656 ?
O3 V1 O1 K3 -120.20(4) 4 . . 1_444 ?
O3 V1 O1 K3 131.40(4) 4 . . 3_666 ?
O3 V1 O1 K2 59.80(4) 4 . . 1_545 ?
O3 V1 O1 K2 -59.80(4) . . . 1_545 ?
O3 V1 O2 Pr1 -60.25(4) 4 . . 3_655 ?
O3 V1 O2 Pr1 60.25(4) . . . 3_655 ?
O3 V1 O2 K1 32.31(6) 4 . . 3_545 ?
O3 V1 O2 K1 -60.25(4) 4 . . 1_655 ?
O3 V1 O2 K1 152.81(4) . . . 3_545 ?
O3 V1 O2 K1 -152.81(4) 4 . . 3 ?
O3 V1 O2 K1 -32.31(6) . . . 3 ?
O3 V1 O2 K1 60.25(4) . . . 1_655 ?
O3 V1 O2 K3 119.75(4) 4 . . 1_444 ?
O3 V1 O2 K3 -119.75(4) . . . 1_444 ?
O3 V1 O3 Pr1 28.6(3) 4 . . . ?
O3 V1 O3 K1 60.44(6) 4 . . 1_655 ?
O3 V1 O3 K1 153.29(4) 4 . . 3 ?
O3 V1 O3 K3 -131.55(4) 4 . . 3_666 ?
O3 V1 O3 K2 -58.35(6) 4 . . 1_545 ?
O6 V2 O5 Pr1 0.0 . . . 3_666 ?
O6 V2 O5 K2 180.0 . . . 1_655 ?
O6 V2 O5 K2 -99.04(3) . . . 3_676 ?
O6 V2 O5 K2 99.04(3) . . . 3_666 ?
O6 V2 O4 Pr1 -2.62(8) . . . . ?
O6 V2 O4 K1 90.44(6) . . . 1_665 ?
O6 V2 O4 K3 173.60(11) . . . 3_766 ?
O6 V2 O4 K2 -172.49(5) . . . 1_655 ?
O6 V2 O4 K2 -95.66(6) . . . 3_666 ?

_olex2_submission_original_sample_id HBT1068B
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_hbt_k3smv2o8
_database_code_depnum_ccdc_archive 'CCDC 2480799'
loop_
_audit_author_name
_audit_author_address
'Tisdale H.B.'
;University of South Carolina
United States of America
;
_audit_update_record             
;
2025-08-15 deposited with the CCDC.	2025-12-29 downloaded from the CCDC.
;
_audit_creation_date             2025-03-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.03.06 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
htisdale@email.sc.edu
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'K3 O8 Sm V2'
_chemical_formula_sum            'K3 O8 Sm V2'
_chemical_formula_weight         497.53
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
K K 0.2009 0.2494 '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'
Sm Sm -0.1638 3.4418 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 1 21/m 1'
_space_group_name_Hall           '-P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   7.5342(2)
_cell_length_b                   5.9090(2)
_cell_length_c                   9.8642(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.8090(10)
_cell_angle_gamma                90
_cell_volume                     439.11(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9058
_cell_measurement_temperature    299.01
_cell_measurement_theta_max      36.31
_cell_measurement_theta_min      3.38
_shelx_estimated_absorpt_T_max   0.431
_shelx_estimated_absorpt_T_min   0.431
_exptl_absorpt_coefficient_mu    10.116
_exptl_absorpt_correction_T_max  0.1661
_exptl_absorpt_correction_T_min  0.1023
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.0754 before and 0.0446 after correction.
The Ratio of minimum to maximum transmission is 0.6159.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    3.763
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             458
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_av_unetI/netI     0.0090
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            59529
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.307
_diffrn_reflns_theta_min         3.380
_diffrn_ambient_temperature      299.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2260
_reflns_number_total             2260
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.049
_refine_diff_density_min         -1.128
_refine_diff_density_rms         0.150
_refine_ls_extinction_coef       0.229(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.406
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     80
_refine_ls_number_reflns         2260
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0133
_refine_ls_R_factor_gt           0.0133
_refine_ls_restrained_S_all      1.406
_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)+(0.0112P)²+0.3622P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0348
_refine_ls_wR_factor_ref         0.0348
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Sm01 Sm 0.50803(2) 0.250000 0.29006(2) 0.01021(4) Uani 1 2 d S T P . .
V002 V 0.69036(4) 0.750000 0.42428(3) 0.00943(5) Uani 1 2 d S T P . .
V003 V 0.26192(4) -0.250000 0.08889(3) 0.00899(5) Uani 1 2 d S T P . .
K004 K -0.30972(6) -0.250000 0.07972(4) 0.01599(7) Uani 1 2 d S T P . .
K005 K 0.13532(6) 0.750000 0.41407(6) 0.02254(9) Uani 1 2 d S T P . .
K006 K 0.99662(6) 0.750000 0.80695(5) 0.01908(8) Uani 1 2 d S T P . .
O007 O 0.7913(2) 0.750000 0.58003(15) 0.0176(3) Uani 1 2 d S T P . .
O008 O 0.74455(15) 0.51160(19) 0.33363(11) 0.01701(18) Uani 1 1 d . . . . .
O009 O 0.3306(2) -0.250000 -0.07643(15) 0.0170(3) Uani 1 2 d S T P . .
O00A O 0.34069(18) -0.0110(2) 0.17003(12) 0.0208(2) Uani 1 1 d . . . . .
O00B O 0.0404(2) -0.250000 0.0947(2) 0.0249(3) Uani 1 2 d S T P . .
O00C O 0.4719(2) 0.750000 0.46120(18) 0.0243(4) Uani 1 2 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Sm01 V002 3.2082(3) 3_666 ?
Sm01 V002 3.50964(18) . ?
Sm01 V002 3.50966(18) 1_545 ?
Sm01 K004 3.8730(3) 1_655 ?
Sm01 K006 3.8659(5) 3_766 ?
Sm01 O007 2.6093(17) 3_666 ?
Sm01 O008 2.3933(11) 4_565 ?
Sm01 O008 2.3933(11) . ?
Sm01 O009 2.4476(15) 3_655 ?
Sm01 O00A 2.3081(11) 4_565 ?
Sm01 O00A 2.3081(11) . ?
Sm01 O00C 2.4561(18) 3_666 ?
V002 K004 3.3988(5) 1_665 ?
V002 K005 3.3554(6) 1_655 ?
V002 K005 3.5968(3) 3_676 ?
V002 K005 3.5968(3) 3_666 ?
V002 O007 1.7045(15) . ?
V002 O008 1.7208(11) . ?
V002 O008 1.7208(11) 4_575 ?
V002 O00C 1.6908(17) . ?
V003 K004 3.2299(5) 1_655 ?
V003 K004 3.4120(3) 3 ?
V003 K004 3.4120(3) 3_545 ?
V003 K005 3.3593(6) 1_545 ?
V003 K006 3.6926(3) 3_656 ?
V003 K006 3.4019(5) 1_444 ?
V003 K006 3.6926(3) 3_666 ?
V003 O009 1.7179(15) . ?
V003 O00A 1.7246(11) . ?
V003 O00A 1.7246(11) 4 ?
V003 O00B 1.6711(17) . ?
K004 O008 2.8976(12) 1_445 ?
K004 O008 2.8976(12) 4_465 ?
K004 O009 2.95885(14) 3_545 ?
K004 O009 3.0979(17) 1_455 ?
K004 O009 2.95885(14) 3 ?
K004 O00A 3.1291(14) 4_455 ?
K004 O00A 3.1291(14) 1_455 ?
K004 O00A 2.9130(13) 2_545 ?
K004 O00A 2.9130(13) 3 ?
K004 O00B 2.6396(17) . ?
K005 O007 3.0062(3) 3_676 ?
K005 O007 3.0853(18) 1_455 ?
K005 O007 3.0062(3) 3_666 ?
K005 O008 3.0559(13) 2_656 ?
K005 O008 3.3491(12) 4_475 ?
K005 O008 3.3491(12) 1_455 ?
K005 O008 3.0559(13) 3_666 ?
K005 O00A 3.2077(13) 4_565 ?
K005 O00A 3.2077(13) 1_565 ?
K005 O00B 3.221(2) 1_565 ?
K005 O00C 2.5715(17) . ?
K006 O007 2.7030(15) . ?
K006 O008 2.8621(12) 2_756 ?
K006 O008 2.8621(12) 3_766 ?
K006 O009 2.7522(17) 1_666 ?
K006 O00A 2.9841(14) 3_666 ?
K006 O00A 2.9841(14) 2_656 ?
K006 O00B 3.1235(7) 3_656 ?
K006 O00B 2.852(2) 1_666 ?
K006 O00B 3.1235(7) 3_666 ?

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
V002 Sm01 V002 81.571(6) 3_666 . ?
V002 Sm01 V002 114.666(8) . 1_545 ?
V002 Sm01 V002 81.571(6) 3_666 1_545 ?
V002 Sm01 K004 130.062(5) 3_666 1_655 ?
V002 Sm01 K004 134.785(8) . 1_655 ?
V002 Sm01 K004 54.555(7) 1_545 1_655 ?
V002 Sm01 K006 132.906(9) 3_666 3_766 ?
V002 Sm01 K006 73.698(6) 1_545 3_766 ?
V002 Sm01 K006 73.698(6) . 3_766 ?
K006 Sm01 K004 61.091(7) 3_766 1_655 ?
O007 Sm01 V002 98.691(17) 3_666 . ?
O007 Sm01 V002 98.691(17) 3_666 1_545 ?
O007 Sm01 V002 32.02(3) 3_666 3_666 ?
O007 Sm01 K004 125.343(13) 3_666 1_655 ?
O007 Sm01 K006 164.92(3) 3_666 3_766 ?
O008 Sm01 V002 101.38(3) . 3_666 ?
O008 Sm01 V002 100.92(3) 4_565 . ?
O008 Sm01 V002 26.11(3) . . ?
O008 Sm01 V002 101.38(3) 4_565 3_666 ?
O008 Sm01 V002 26.11(3) 4_565 1_545 ?
O008 Sm01 V002 100.92(3) . 1_545 ?
O008 Sm01 K004 108.68(3) . 1_655 ?
O008 Sm01 K004 48.30(3) 4_565 1_655 ?
O008 Sm01 K006 47.59(3) . 3_766 ?
O008 Sm01 K006 47.59(3) 4_565 3_766 ?
O008 Sm01 O007 123.93(3) 4_565 3_666 ?
O008 Sm01 O007 123.93(3) . 3_666 ?
O008 Sm01 O008 80.46(6) 4_565 . ?
O008 Sm01 O009 77.12(4) 4_565 3_655 ?
O008 Sm01 O009 77.12(4) . 3_655 ?
O008 Sm01 O00C 77.61(4) 4_565 3_666 ?
O008 Sm01 O00C 77.61(4) . 3_666 ?
O009 Sm01 V002 97.37(2) 3_655 1_545 ?
O009 Sm01 V002 97.37(2) 3_655 . ?
O009 Sm01 V002 177.99(4) 3_655 3_666 ?
O009 Sm01 K004 49.805(5) 3_655 1_655 ?
O009 Sm01 K006 45.09(4) 3_655 3_766 ?
O009 Sm01 O007 149.99(5) 3_655 3_666 ?
O009 Sm01 O00C 146.70(5) 3_655 3_666 ?
O00A Sm01 V002 101.11(3) . 3_666 ?
O00A Sm01 V002 80.74(3) . 1_545 ?
O00A Sm01 V002 164.58(3) . . ?
O00A Sm01 V002 101.11(3) 4_565 3_666 ?
O00A Sm01 V002 80.74(3) 4_565 . ?
O00A Sm01 V002 164.58(3) 4_565 1_545 ?
O00A Sm01 K004 115.47(3) 4_565 1_655 ?
O00A Sm01 K004 53.89(3) . 1_655 ?
O00A Sm01 K006 113.28(3) 4_565 3_766 ?
O00A Sm01 K006 113.28(3) . 3_766 ?
O00A Sm01 O007 77.43(4) 4_565 3_666 ?
O00A Sm01 O007 77.43(4) . 3_666 ?
O00A Sm01 O008 157.45(4) . . ?
O00A Sm01 O008 157.45(4) 4_565 4_565 ?
O00A Sm01 O008 93.47(4) 4_565 . ?
O00A Sm01 O008 93.47(4) . 4_565 ?
O00A Sm01 O009 80.37(4) . 3_655 ?
O00A Sm01 O009 80.36(4) 4_565 3_655 ?
O00A Sm01 O00A 83.85(6) . 4_565 ?
O00A Sm01 O00C 122.54(4) . 3_666 ?
O00A Sm01 O00C 122.55(4) 4_565 3_666 ?
O00C Sm01 V002 66.727(16) 3_666 1_545 ?
O00C Sm01 V002 66.727(16) 3_666 . ?
O00C Sm01 V002 31.30(4) 3_666 3_666 ?
O00C Sm01 K004 121.190(18) 3_666 1_655 ?
O00C Sm01 K006 101.61(4) 3_666 3_766 ?
O00C Sm01 O007 63.31(5) 3_666 3_666 ?
Sm01 V002 Sm01 98.430(6) 3_666 1_565 ?
Sm01 V002 Sm01 114.666(8) . 1_565 ?
Sm01 V002 Sm01 98.429(6) 3_666 . ?
Sm01 V002 K004 152.224(12) 3_666 1_665 ?
Sm01 V002 K005 67.311(7) . 3_666 ?
Sm01 V002 K005 77.431(10) 3_666 3_666 ?
Sm01 V002 K005 67.311(7) 1_565 3_676 ?
Sm01 V002 K005 77.431(10) 3_666 3_676 ?
Sm01 V002 K005 175.742(12) 1_565 3_666 ?
Sm01 V002 K005 175.742(12) . 3_676 ?
Sm01 V002 K005 120.295(13) 3_666 1_655 ?
K004 V002 Sm01 68.175(6) 1_665 . ?
K004 V002 Sm01 68.174(6) 1_665 1_565 ?
K004 V002 K005 115.990(10) 1_665 3_666 ?
K004 V002 K005 115.990(10) 1_665 3_676 ?
K005 V002 Sm01 111.998(7) 1_655 . ?
K005 V002 Sm01 111.998(7) 1_655 1_565 ?
K005 V002 K004 87.481(14) 1_655 1_665 ?
K005 V002 K005 69.793(11) 1_655 3_666 ?
K005 V002 K005 69.793(11) 1_655 3_676 ?
K005 V002 K005 110.453(16) 3_676 3_666 ?
O007 V002 Sm01 54.25(6) . 3_666 ?
O007 V002 Sm01 120.480(14) . 1_565 ?
O007 V002 Sm01 120.480(14) . . ?
O007 V002 K004 153.52(6) . 1_665 ?
O007 V002 K005 66.04(6) . 1_655 ?
O007 V002 K005 56.289(12) . 3_666 ?
O007 V002 K005 56.289(13) . 3_676 ?
O007 V002 O008 111.24(5) . 4_575 ?
O007 V002 O008 111.24(5) . . ?
O008 V002 Sm01 124.98(4) 4_575 3_666 ?
O008 V002 Sm01 37.75(4) . . ?
O008 V002 Sm01 37.75(4) 4_575 1_565 ?
O008 V002 Sm01 125.99(4) . 1_565 ?
O008 V002 Sm01 125.99(4) 4_575 . ?
O008 V002 Sm01 124.98(4) . 3_666 ?
O008 V002 K004 58.47(4) 4_575 1_665 ?
O008 V002 K004 58.47(4) . 1_665 ?
O008 V002 K005 144.59(4) . 3_676 ?
O008 V002 K005 74.93(4) 4_575 1_655 ?
O008 V002 K005 74.93(4) . 1_655 ?
O008 V002 K005 58.00(4) . 3_666 ?
O008 V002 K005 58.00(4) 4_575 3_676 ?
O008 V002 K005 144.59(4) 4_575 3_666 ?
O008 V002 O008 109.90(8) 4_575 . ?
O00C V002 Sm01 72.79(3) . . ?
O00C V002 Sm01 48.99(6) . 3_666 ?
O00C V002 Sm01 72.80(3) . 1_565 ?
O00C V002 K004 103.23(6) . 1_665 ?
O00C V002 K005 104.77(3) . 3_666 ?
O00C V002 K005 169.28(6) . 1_655 ?
O00C V002 K005 104.77(3) . 3_676 ?
O00C V002 O007 103.24(9) . . ?
O00C V002 O008 110.53(5) . 4_575 ?
O00C V002 O008 110.53(5) . . ?
K004 V003 K004 82.759(10) 1_655 3_545 ?
K004 V003 K004 119.974(15) 3_545 3 ?
K004 V003 K004 82.759(10) 1_655 3 ?
K004 V003 K005 108.907(14) 1_655 1_545 ?
K004 V003 K006 60.167(9) 3 3_666 ?
K004 V003 K006 152.644(13) 3 3_656 ?
K004 V003 K006 60.167(9) 3_545 3_656 ?
K004 V003 K006 122.617(8) 1_655 3_666 ?
K004 V003 K006 152.644(13) 3_545 3_666 ?
K004 V003 K006 122.617(8) 1_655 3_656 ?
K004 V003 K006 123.567(14) 1_655 1_444 ?
K005 V003 K004 119.920(8) 1_545 3 ?
K005 V003 K004 119.920(8) 1_545 3_545 ?
K005 V003 K006 64.933(9) 1_545 3_656 ?
K005 V003 K006 64.933(9) 1_545 3_666 ?
K005 V003 K006 127.526(15) 1_545 1_444 ?
K006 V003 K004 70.510(9) 1_444 3 ?
K006 V003 K004 70.509(9) 1_444 3_545 ?
K006 V003 K006 85.486(10) 1_444 3_666 ?
K006 V003 K006 85.486(10) 1_444 3_656 ?
K006 V003 K006 106.281(14) 3_656 3_666 ?
O009 V003 K004 60.131(8) . 3_545 ?
O009 V003 K004 60.131(8) . 3 ?
O009 V003 K004 70.05(6) . 1_655 ?
O009 V003 K005 178.96(6) . 1_545 ?
O009 V003 K006 53.52(6) . 1_444 ?
O009 V003 K006 115.55(3) . 3_666 ?
O009 V003 K006 115.55(3) . 3_656 ?
O009 V003 O00A 109.53(5) . . ?
O009 V003 O00A 109.52(5) . 4 ?
O00A V003 K004 71.07(5) . 1_655 ?
O00A V003 K004 153.81(5) . 3_545 ?
O00A V003 K004 58.61(4) . 3 ?
O00A V003 K004 58.61(4) 4 3_545 ?
O00A V003 K004 71.07(5) 4 1_655 ?
O00A V003 K004 153.81(5) 4 3 ?
O00A V003 K005 69.96(4) 4 1_545 ?
O00A V003 K005 69.96(4) . 1_545 ?
O00A V003 K006 52.77(5) . 3_666 ?
O00A V003 K006 125.02(4) . 1_444 ?
O00A V003 K006 134.87(4) . 3_656 ?
O00A V003 K006 125.01(4) 4 1_444 ?
O00A V003 K006 52.78(5) 4 3_656 ?
O00A V003 K006 134.87(4) 4 3_666 ?
O00A V003 O00A 109.96(9) 4 . ?
O00B V003 K004 179.65(7) . 1_655 ?
O00B V003 K004 97.41(4) . 3_545 ?
O00B V003 K004 97.41(4) . 3 ?
O00B V003 K005 70.75(7) . 1_545 ?
O00B V003 K006 57.27(2) . 3_666 ?
O00B V003 K006 56.78(7) . 1_444 ?
O00B V003 K006 57.27(2) . 3_656 ?
O00B V003 O009 110.30(9) . . ?
O00B V003 O00A 108.76(6) . 4 ?
O00B V003 O00A 108.76(6) . . ?
V003 K004 V002 87.597(12) 1_455 1_445 ?
O008 K004 V002 30.41(2) 1_445 1_445 ?
O008 K004 V002 30.41(2) 4_465 1_445 ?
O008 K004 V003 96.01(3) 4_465 1_455 ?
O008 K004 V003 96.01(3) 1_445 1_455 ?
O008 K004 O008 58.18(4) 4_465 1_445 ?
O008 K004 O009 62.02(4) 4_465 3 ?
O008 K004 O009 120.12(4) 1_445 3 ?
O008 K004 O009 122.79(3) 4_465 1_455 ?
O008 K004 O009 122.79(3) 1_445 1_455 ?
O008 K004 O009 120.12(4) 4_465 3_545 ?
O008 K004 O009 62.02(4) 1_445 3_545 ?
O008 K004 O00A 175.60(3) 4_465 2_545 ?
O008 K004 O00A 175.60(3) 1_445 3 ?
O008 K004 O00A 69.12(3) 1_445 4_455 ?
O008 K004 O00A 69.12(3) 4_465 1_455 ?
O008 K004 O00A 94.73(3) 4_465 4_455 ?
O008 K004 O00A 94.73(3) 1_445 1_455 ?
O008 K004 O00A 118.84(3) 4_465 3 ?
O008 K004 O00A 118.84(3) 1_445 2_545 ?
O009 K004 V002 90.59(3) 3_545 1_445 ?
O009 K004 V002 90.59(3) 3 1_445 ?
O009 K004 V002 119.01(3) 1_455 1_445 ?
O009 K004 V003 86.98(3) 3 1_455 ?
O009 K004 V003 86.98(3) 3_545 1_455 ?
O009 K004 V003 31.42(3) 1_455 1_455 ?
O009 K004 O009 87.05(3) 3_545 1_455 ?
O009 K004 O009 173.78(7) 3_545 3 ?
O009 K004 O009 87.05(3) 3 1_455 ?
O009 K004 O00A 60.50(4) 3_545 4_455 ?
O009 K004 O00A 53.68(3) 1_455 1_455 ?
O009 K004 O00A 60.50(4) 3 1_455 ?
O009 K004 O00A 53.68(3) 1_455 4_455 ?
O009 K004 O00A 114.14(4) 3_545 1_455 ?
O009 K004 O00A 114.14(4) 3 4_455 ?
O00A K004 V002 147.63(2) 3 1_445 ?
O00A K004 V002 147.63(2) 2_545 1_445 ?
O00A K004 V002 72.76(2) 4_455 1_445 ?
O00A K004 V002 72.76(2) 1_455 1_445 ?
O00A K004 V003 31.42(2) 1_455 1_455 ?
O00A K004 V003 87.45(3) 2_545 1_455 ?
O00A K004 V003 31.42(2) 4_455 1_455 ?
O00A K004 V003 87.45(3) 3 1_455 ?
O00A K004 O009 61.34(3) 2_545 1_455 ?
O00A K004 O009 57.21(4) 3 3 ?
O00A K004 O009 121.05(4) 2_545 3 ?
O00A K004 O009 61.34(3) 3 1_455 ?
O00A K004 O009 57.21(4) 2_545 3_545 ?
O00A K004 O009 121.05(4) 3 3_545 ?
O00A K004 O00A 114.96(3) 3 4_455 ?
O00A K004 O00A 114.96(3) 2_545 1_455 ?
O00A K004 O00A 86.80(4) 3 1_455 ?
O00A K004 O00A 53.66(4) 4_455 1_455 ?
O00A K004 O00A 86.80(4) 2_545 4_455 ?
O00A K004 O00A 63.93(5) 2_545 3 ?
O00B K004 V002 87.60(5) . 1_445 ?
O00B K004 V003 175.19(5) . 1_455 ?
O00B K004 O008 79.81(5) . 4_465 ?
O00B K004 O008 79.81(5) . 1_445 ?
O00B K004 O009 153.39(5) . 1_455 ?
O00B K004 O009 93.07(3) . 3 ?
O00B K004 O009 93.07(3) . 3_545 ?
O00B K004 O00A 145.95(3) . 4_455 ?
O00B K004 O00A 145.95(3) . 1_455 ?
O00B K004 O00A 96.62(5) . 3 ?
O00B K004 O00A 96.62(5) . 2_545 ?
O007 K005 V002 100.55(3) 3_676 1_455 ?
O007 K005 V002 30.32(3) 1_455 1_455 ?
O007 K005 V002 100.55(3) 3_666 1_455 ?
O007 K005 O007 158.71(6) 3_676 3_666 ?
O007 K005 O007 98.36(3) 3_666 1_455 ?
O007 K005 O007 98.36(3) 3_676 1_455 ?
O007 K005 O008 125.37(4) 3_676 1_455 ?
O007 K005 O008 51.93(3) 1_455 4_475 ?
O007 K005 O008 115.41(4) 3_676 3_666 ?
O007 K005 O008 55.59(3) 3_666 3_666 ?
O007 K005 O008 55.59(3) 3_676 2_656 ?
O007 K005 O008 51.93(3) 1_455 1_455 ?
O007 K005 O008 125.37(4) 3_666 4_475 ?
O007 K005 O008 75.65(4) 3_666 1_455 ?
O007 K005 O008 115.41(4) 3_666 2_656 ?
O007 K005 O008 75.65(4) 3_676 4_475 ?
O007 K005 O00A 59.42(4) 3_666 4_565 ?
O007 K005 O00A 144.69(3) 1_455 1_565 ?
O007 K005 O00A 110.90(4) 3_676 4_565 ?
O007 K005 O00A 144.69(3) 1_455 4_565 ?
O007 K005 O00A 59.42(4) 3_676 1_565 ?
O007 K005 O00A 110.90(4) 3_666 1_565 ?
O007 K005 O00B 110.02(4) 1_455 1_565 ?
O007 K005 O00B 93.28(3) 3_666 1_565 ?
O007 K005 O00B 93.28(3) 3_676 1_565 ?
O008 K005 V002 105.08(3) 3_666 1_455 ?
O008 K005 V002 29.744(19) 1_455 1_455 ?
O008 K005 V002 105.08(3) 2_656 1_455 ?
O008 K005 V002 29.744(19) 4_475 1_455 ?
O008 K005 O007 79.00(3) 3_666 1_455 ?
O008 K005 O007 79.00(3) 2_656 1_455 ?
O008 K005 O008 49.75(4) 1_455 4_475 ?
O008 K005 O008 103.26(3) 2_656 4_475 ?
O008 K005 O008 130.92(2) 3_666 4_475 ?
O008 K005 O008 130.92(2) 2_656 1_455 ?
O008 K005 O008 103.26(3) 3_666 1_455 ?
O008 K005 O008 60.77(4) 2_656 3_666 ?
O008 K005 O00A 133.90(3) 2_656 4_565 ?
O008 K005 O00A 133.90(3) 3_666 1_565 ?
O008 K005 O00A 104.36(3) 3_666 4_565 ?
O008 K005 O00A 104.36(3) 2_656 1_565 ?
O008 K005 O00B 148.84(2) 2_656 1_565 ?
O008 K005 O00B 148.84(2) 3_666 1_565 ?
O00A K005 V002 121.02(3) 1_565 1_455 ?
O00A K005 V002 121.02(3) 4_565 1_455 ?
O00A K005 O008 93.94(3) 4_565 1_455 ?
O00A K005 O008 116.05(3) 4_565 4_475 ?
O00A K005 O008 93.94(3) 1_565 4_475 ?
O00A K005 O008 116.05(3) 1_565 1_455 ?
O00A K005 O00A 52.25(4) 4_565 1_565 ?
O00A K005 O00B 50.86(3) 1_565 1_565 ?
O00A K005 O00B 50.86(3) 4_565 1_565 ?
O00B K005 V002 79.70(3) 1_565 1_455 ?
O00B K005 O008 65.54(3) 1_565 4_475 ?
O00B K005 O008 65.54(3) 1_565 1_455 ?
O00C K005 V002 167.86(4) . 1_455 ?
O00C K005 O007 79.39(3) . 3_666 ?
O00C K005 O007 137.54(5) . 1_455 ?
O00C K005 O007 79.39(3) . 3_676 ?
O00C K005 O008 64.71(4) . 2_656 ?
O00C K005 O008 64.71(4) . 3_666 ?
O00C K005 O008 154.71(2) . 1_455 ?
O00C K005 O008 154.71(2) . 4_475 ?
O00C K005 O00A 69.56(4) . 1_565 ?
O00C K005 O00A 69.56(4) . 4_565 ?
O00C K005 O00B 112.44(5) . 1_565 ?
V003 K006 V003 94.514(10) 1_666 3_656 ?
V003 K006 K004 76.260(13) 1_666 1_666 ?
K004 K006 V003 56.016(8) 1_666 3_656 ?
O007 K006 V003 86.12(2) . 3_656 ?
O007 K006 V003 178.93(4) . 1_666 ?
O007 K006 K004 104.81(4) . 1_666 ?
O007 K006 O008 89.12(4) . 2_756 ?
O007 K006 O008 89.12(4) . 3_766 ?
O007 K006 O009 148.81(5) . 1_666 ?
O007 K006 O00A 65.47(4) . 3_666 ?
O007 K006 O00A 65.47(4) . 2_656 ?
O007 K006 O00B 151.72(5) . 1_666 ?
O007 K006 O00B 101.82(4) . 3_666 ?
O007 K006 O00B 101.82(4) . 3_656 ?
O008 K006 V003 93.92(2) 3_766 3_656 ?
O008 K006 V003 89.98(3) 3_766 1_666 ?
O008 K006 V003 158.85(3) 2_756 3_656 ?
O008 K006 V003 89.98(3) 2_756 1_666 ?
O008 K006 K004 144.83(2) 3_766 1_666 ?
O008 K006 K004 144.83(2) 2_756 1_666 ?
O008 K006 O008 65.38(5) 2_756 3_766 ?
O008 K006 O00A 154.53(4) 3_766 3_666 ?
O008 K006 O00A 110.16(3) 3_766 2_656 ?
O008 K006 O00A 154.53(4) 2_756 2_656 ?
O008 K006 O00A 110.16(3) 2_756 3_666 ?
O008 K006 O00B 136.53(4) 2_756 3_656 ?
O008 K006 O00B 136.53(4) 3_766 3_666 ?
O008 K006 O00B 72.79(4) 2_756 3_666 ?
O008 K006 O00B 72.79(4) 3_766 3_656 ?
O009 K006 V003 111.502(18) 1_666 3_656 ?
O009 K006 V003 30.12(3) 1_666 1_666 ?
O009 K006 K004 106.38(3) 1_666 1_666 ?
O009 K006 O008 64.99(3) 1_666 3_766 ?
O009 K006 O008 64.99(3) 1_666 2_756 ?
O009 K006 O00A 137.98(3) 1_666 3_666 ?
O009 K006 O00A 137.98(3) 1_666 2_656 ?
O009 K006 O00B 59.47(5) 1_666 1_666 ?
O009 K006 O00B 87.43(3) 1_666 3_656 ?
O009 K006 O00B 87.43(3) 1_666 3_666 ?
O00A K006 V003 115.40(3) 3_666 1_666 ?
O00A K006 V003 27.40(2) 2_656 3_656 ?
O00A K006 V003 86.51(3) 3_666 3_656 ?
O00A K006 V003 115.40(3) 2_656 1_666 ?
O00A K006 K004 51.85(3) 3_666 1_666 ?
O00A K006 K004 51.85(3) 2_656 1_666 ?
O00A K006 O00A 62.23(5) 2_656 3_666 ?
O00A K006 O00B 112.67(4) 3_666 3_656 ?
O00A K006 O00B 112.67(4) 2_656 3_666 ?
O00A K006 O00B 53.68(4) 2_656 3_656 ?
O00A K006 O00B 53.68(4) 3_666 3_666 ?
O00B K006 V003 29.35(3) 1_666 1_666 ?
O00B K006 V003 128.36(4) 3_666 3_656 ?
O00B K006 V003 78.46(4) 3_656 1_666 ?
O00B K006 V003 26.75(3) 3_656 3_656 ?
O00B K006 V003 78.46(4) 3_666 1_666 ?
O00B K006 V003 77.12(2) 1_666 3_656 ?
O00B K006 K004 72.80(3) 3_656 1_666 ?
O00B K006 K004 72.80(3) 3_666 1_666 ?
O00B K006 K004 46.91(4) 1_666 1_666 ?
O00B K006 O008 114.34(4) 1_666 2_756 ?
O00B K006 O008 114.34(4) 1_666 3_766 ?
O00B K006 O00A 90.62(4) 1_666 3_666 ?
O00B K006 O00A 90.62(4) 1_666 2_656 ?
O00B K006 O00B 142.13(7) 3_666 3_656 ?
O00B K006 O00B 72.57(4) 1_666 3_656 ?
O00B K006 O00B 72.57(4) 1_666 3_666 ?
Sm01 O007 K005 98.66(3) 3_666 3_676 ?
Sm01 O007 K005 177.37(6) 3_666 1_655 ?
Sm01 O007 K005 98.66(3) 3_666 3_666 ?
Sm01 O007 K006 94.69(5) 3_666 . ?
V002 O007 Sm01 93.73(7) . 3_666 ?
V002 O007 K005 83.64(6) . 1_655 ?
V002 O007 K005 95.57(3) . 3_666 ?
V002 O007 K005 95.57(3) . 3_676 ?
V002 O007 K006 171.57(10) . . ?
K005 O007 K005 81.64(3) 3_676 1_655 ?
K005 O007 K005 81.64(3) 3_666 1_655 ?
K005 O007 K005 158.71(6) 3_676 3_666 ?
K006 O007 K005 83.16(3) . 3_676 ?
K006 O007 K005 87.94(5) . 1_655 ?
K006 O007 K005 83.16(3) . 3_666 ?
Sm01 O008 K004 93.62(4) . 1_665 ?
Sm01 O008 K005 164.59(5) . 1_655 ?
Sm01 O008 K005 91.76(4) . 3_666 ?
Sm01 O008 K006 94.29(4) . 3_766 ?
V002 O008 Sm01 116.14(5) . . ?
V002 O008 K004 91.12(5) . 1_665 ?
V002 O008 K005 93.48(4) . 3_666 ?
V002 O008 K005 75.33(4) . 1_655 ?
V002 O008 K006 149.56(6) . 3_766 ?
K004 O008 K005 96.50(3) 1_665 1_655 ?
K004 O008 K005 170.55(4) 1_665 3_666 ?
K005 O008 K005 76.74(3) 3_666 1_655 ?
K006 O008 K004 86.13(3) 3_766 1_665 ?
K006 O008 K005 74.89(3) 3_766 1_655 ?
K006 O008 K005 85.72(3) 3_766 3_666 ?
Sm01 O009 K004 89.23(5) 3_655 1_655 ?
Sm01 O009 K004 91.01(3) 3_655 3 ?
Sm01 O009 K004 91.01(3) 3_655 3_545 ?
Sm01 O009 K006 95.88(5) 3_655 1_444 ?
V003 O009 Sm01 167.76(9) . 3_655 ?
V003 O009 K004 89.64(3) . 3 ?
V003 O009 K004 78.53(6) . 1_655 ?
V003 O009 K004 89.64(3) . 3_545 ?
V003 O009 K006 96.36(7) . 1_444 ?
K004 O009 K004 92.95(3) 3 1_655 ?
K004 O009 K004 173.79(7) 3_545 3 ?
K004 O009 K004 92.95(3) 3_545 1_655 ?
K006 O009 K004 86.97(3) 1_444 3 ?
K006 O009 K004 174.89(6) 1_444 1_655 ?
K006 O009 K004 86.97(3) 1_444 3_545 ?
Sm01 O00A K004 89.53(4) . 1_655 ?
Sm01 O00A K004 96.71(4) . 3 ?
Sm01 O00A K005 100.08(4) . 1_545 ?
Sm01 O00A K006 94.32(4) . 3_666 ?
V003 O00A Sm01 165.27(8) . . ?
V003 O00A K004 77.51(5) . 1_655 ?
V003 O00A K004 91.04(5) . 3 ?
V003 O00A K005 79.70(4) . 1_545 ?
V003 O00A K006 99.83(5) . 3_666 ?
K004 O00A K004 93.20(4) 3 1_655 ?
K004 O00A K005 115.58(4) 1_655 1_545 ?
K004 O00A K005 146.52(5) 3 1_545 ?
K004 O00A K006 74.49(3) 3 3_666 ?
K006 O00A K004 167.44(5) 3_666 1_655 ?
K006 O00A K005 75.53(3) 3_666 1_545 ?
V003 O00B K004 174.85(11) . . ?
V003 O00B K005 79.93(7) . 1_545 ?
V003 O00B K006 95.98(4) . 3_656 ?
V003 O00B K006 93.87(8) . 1_444 ?
V003 O00B K006 95.98(4) . 3_666 ?
K004 O00B K005 105.22(6) . 1_545 ?
K004 O00B K006 85.64(3) . 3_656 ?
K004 O00B K006 85.64(3) . 3_666 ?
K004 O00B K006 80.97(5) . 1_444 ?
K006 O00B K005 173.80(7) 1_444 1_545 ?
K006 O00B K005 73.48(4) 3_656 1_545 ?
K006 O00B K005 73.48(4) 3_666 1_545 ?
K006 O00B K006 142.13(7) 3_666 3_656 ?
K006 O00B K006 107.43(4) 1_444 3_666 ?
K006 O00B K006 107.43(4) 1_444 3_656 ?
Sm01 O00C K005 103.14(6) 3_666 . ?
V002 O00C Sm01 99.71(8) . 3_666 ?
V002 O00C K005 157.15(10) . . ?

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
Sm01 V002 O007 Sm01 -77.64(4) . . . 3_666 ?
Sm01 V002 O007 Sm01 77.64(4) 1_565 . . 3_666 ?
Sm01 V002 O007 K005 102.36(4) . . . 1_655 ?
Sm01 V002 O007 K005 176.724(15) 1_565 . . 3_666 ?
Sm01 V002 O007 K005 21.45(7) . . . 3_666 ?
Sm01 V002 O007 K005 -99.09(4) 3_666 . . 3_676 ?
Sm01 V002 O007 K005 180.000(0) 3_666 . . 1_655 ?
Sm01 V002 O007 K005 -176.724(15) . . . 3_676 ?
Sm01 V002 O007 K005 -102.36(4) 1_565 . . 1_655 ?
Sm01 V002 O007 K005 -21.45(7) 1_565 . . 3_676 ?
Sm01 V002 O007 K005 99.09(4) 3_666 . . 3_666 ?
Sm01 V002 O008 Sm01 -84.52(6) 1_565 . . . ?
Sm01 V002 O008 Sm01 52.30(7) 3_666 . . . ?
Sm01 V002 O008 K004 146.89(2) 3_666 . . 1_665 ?
Sm01 V002 O008 K004 94.59(6) . . . 1_665 ?
Sm01 V002 O008 K004 10.07(5) 1_565 . . 1_665 ?
Sm01 V002 O008 K005 -116.69(3) 3_666 . . 1_655 ?
Sm01 V002 O008 K005 -178.197(15) 1_565 . . 3_666 ?
Sm01 V002 O008 K005 -93.68(6) . . . 3_666 ?
Sm01 V002 O008 K005 -168.99(6) . . . 1_655 ?
Sm01 V002 O008 K005 106.49(3) 1_565 . . 1_655 ?
Sm01 V002 O008 K005 -41.37(5) 3_666 . . 3_666 ?
Sm01 V002 O008 K006 94.33(12) 1_565 . . 3_766 ?
Sm01 V002 O008 K006 178.85(17) . . . 3_766 ?
Sm01 V002 O008 K006 -128.84(10) 3_666 . . 3_766 ?
Sm01 V002 O00C Sm01 118.206(16) . . . 3_666 ?
Sm01 V002 O00C Sm01 -118.206(16) 1_565 . . 3_666 ?
Sm01 V002 O00C K005 61.794(17) 1_565 . . . ?
Sm01 V002 O00C K005 -61.794(17) . . . . ?
Sm01 V002 O00C K005 180.000(1) 3_666 . . . ?
K004 V002 O007 Sm01 180.000(0) 1_665 . . 3_666 ?
K004 V002 O007 K005 -80.91(4) 1_665 . . 3_666 ?
K004 V002 O007 K005 80.91(4) 1_665 . . 3_676 ?
K004 V002 O007 K005 0.000(0) 1_665 . . 1_655 ?
K004 V002 O008 Sm01 -94.59(6) 1_665 . . . ?
K004 V002 O008 K005 171.74(5) 1_665 . . 3_666 ?
K004 V002 O008 K005 96.42(3) 1_665 . . 1_655 ?
K004 V002 O008 K006 84.27(11) 1_665 . . 3_766 ?
K004 V002 O00C Sm01 180.0 1_665 . . 3_666 ?
K004 V002 O00C K005 0.000(0) 1_665 . . . ?
K004 V003 O009 Sm01 -93.09(3) 3_545 . . 3_655 ?
K004 V003 O009 Sm01 0.000(0) 1_655 . . 3_655 ?
K004 V003 O009 Sm01 93.09(3) 3 . . 3_655 ?
K004 V003 O009 K004 -173.83(7) 3 . . 3_545 ?
K004 V003 O009 K004 93.09(3) 3 . . 1_655 ?
K004 V003 O009 K004 -93.09(3) 3_545 . . 1_655 ?
K004 V003 O009 K004 93.09(3) 1_655 . . 3_545 ?
K004 V003 O009 K004 173.83(7) 3_545 . . 3 ?
K004 V003 O009 K004 -93.09(3) 1_655 . . 3 ?
K004 V003 O009 K006 180.0 1_655 . . 1_444 ?
K004 V003 O009 K006 -86.91(3) 3 . . 1_444 ?
K004 V003 O009 K006 86.91(3) 3_545 . . 1_444 ?
K004 V003 O00A Sm01 -27.0(4) 3_545 . . . ?
K004 V003 O00A Sm01 -28.8(3) 1_655 . . . ?
K004 V003 O00A Sm01 -121.9(3) 3 . . . ?
K004 V003 O00A K004 94.90(9) 3_545 . . 3 ?
K004 V003 O00A K004 93.05(3) 1_655 . . 3 ?
K004 V003 O00A K004 1.85(10) 3_545 . . 1_655 ?
K004 V003 O00A K004 -93.05(3) 3 . . 1_655 ?
K004 V003 O00A K005 -117.48(8) 3_545 . . 1_545 ?
K004 V003 O00A K005 147.63(4) 3 . . 1_545 ?
K004 V003 O00A K005 -119.32(3) 1_655 . . 1_545 ?
K004 V003 O00A K006 167.49(5) 1_655 . . 3_666 ?
K004 V003 O00A K006 169.33(6) 3_545 . . 3_666 ?
K004 V003 O00A K006 74.44(4) 3 . . 3_666 ?
K004 V003 O00B K005 -119.167(11) 3 . . 1_545 ?
K004 V003 O00B K005 119.167(11) 3_545 . . 1_545 ?
K004 V003 O00B K006 168.83(4) 3 . . 3_656 ?
K004 V003 O00B K006 60.833(11) 3 . . 1_444 ?
K004 V003 O00B K006 -60.833(11) 3_545 . . 1_444 ?
K004 V003 O00B K006 -168.83(4) 3_545 . . 3_666 ?
K004 V003 O00B K006 -47.17(5) 3 . . 3_666 ?
K004 V003 O00B K006 47.17(5) 3_545 . . 3_656 ?
K005 V002 O007 Sm01 -99.09(4) 3_666 . . 3_666 ?
K005 V002 O007 Sm01 180.0 1_655 . . 3_666 ?
K005 V002 O007 Sm01 99.09(4) 3_676 . . 3_666 ?
K005 V002 O007 K005 80.91(4) 3_666 . . 1_655 ?
K005 V002 O007 K005 -161.83(8) 3_676 . . 3_666 ?
K005 V002 O007 K005 -80.91(4) 1_655 . . 3_666 ?
K005 V002 O007 K005 161.83(8) 3_666 . . 3_676 ?
K005 V002 O007 K005 80.91(4) 1_655 . . 3_676 ?
K005 V002 O007 K005 -80.91(4) 3_676 . . 1_655 ?
K005 V002 O008 Sm01 168.99(6) 1_655 . . . ?
K005 V002 O008 Sm01 93.68(6) 3_666 . . . ?
K005 V002 O008 Sm01 174.02(2) 3_676 . . . ?
K005 V002 O008 K004 -91.39(7) 3_676 . . 1_665 ?
K005 V002 O008 K004 -96.42(3) 1_655 . . 1_665 ?
K005 V002 O008 K004 -171.74(5) 3_666 . . 1_665 ?
K005 V002 O008 K005 75.31(3) 1_655 . . 3_666 ?
K005 V002 O008 K005 80.34(7) 3_676 . . 3_666 ?
K005 V002 O008 K005 5.03(7) 3_676 . . 1_655 ?
K005 V002 O008 K005 -75.31(3) 3_666 . . 1_655 ?
K005 V002 O008 K006 -12.16(11) 1_655 . . 3_766 ?
K005 V002 O008 K006 -87.47(12) 3_666 . . 3_766 ?
K005 V002 O008 K006 -7.13(17) 3_676 . . 3_766 ?
K005 V002 O00C Sm01 -58.157(17) 3_676 . . 3_666 ?
K005 V002 O00C Sm01 58.157(17) 3_666 . . 3_666 ?
K005 V002 O00C Sm01 0.000(1) 1_655 . . 3_666 ?
K005 V002 O00C K005 121.843(17) 3_676 . . . ?
K005 V002 O00C K005 180.000(0) 1_655 . . . ?
K005 V002 O00C K005 -121.843(17) 3_666 . . . ?
K005 V003 O00A Sm01 90.5(3) 1_545 . . . ?
K005 V003 O00A K004 -147.63(4) 1_545 . . 3 ?
K005 V003 O00A K004 119.32(3) 1_545 . . 1_655 ?
K005 V003 O00A K006 -73.19(3) 1_545 . . 3_666 ?
K005 V003 O00B K006 -72.00(4) 1_545 . . 3_656 ?
K005 V003 O00B K006 72.00(4) 1_545 . . 3_666 ?
K005 V003 O00B K006 180.0 1_545 . . 1_444 ?
K006 V003 O009 Sm01 117.52(3) 3_666 . . 3_655 ?
K006 V003 O009 Sm01 -117.52(3) 3_656 . . 3_655 ?
K006 V003 O009 Sm01 180.000(0) 1_444 . . 3_655 ?
K006 V003 O009 K004 -86.91(3) 1_444 . . 3_545 ?
K006 V003 O009 K004 24.43(6) 3_666 . . 3 ?
K006 V003 O009 K004 149.394(16) 3_656 . . 3 ?
K006 V003 O009 K004 -24.43(6) 3_656 . . 3_545 ?
K006 V003 O009 K004 -117.52(3) 3_656 . . 1_655 ?
K006 V003 O009 K004 86.91(3) 1_444 . . 3 ?
K006 V003 O009 K004 180.0 1_444 . . 1_655 ?
K006 V003 O009 K004 117.52(3) 3_666 . . 1_655 ?
K006 V003 O009 K004 -149.394(16) 3_666 . . 3_545 ?
K006 V003 O009 K006 62.48(3) 3_656 . . 1_444 ?
K006 V003 O009 K006 -62.48(3) 3_666 . . 1_444 ?
K006 V003 O00A Sm01 88.7(3) 3_656 . . . ?
K006 V003 O00A Sm01 -147.1(3) 1_444 . . . ?
K006 V003 O00A Sm01 163.7(3) 3_666 . . . ?
K006 V003 O00A K004 -149.39(3) 3_656 . . 3 ?
K006 V003 O00A K004 117.56(4) 3_656 . . 1_655 ?
K006 V003 O00A K004 -118.26(3) 1_444 . . 1_655 ?
K006 V003 O00A K004 -167.49(5) 3_666 . . 1_655 ?
K006 V003 O00A K004 -25.21(6) 1_444 . . 3 ?
K006 V003 O00A K004 -74.44(4) 3_666 . . 3 ?
K006 V003 O00A K005 73.19(3) 3_666 . . 1_545 ?
K006 V003 O00A K005 122.42(3) 1_444 . . 1_545 ?
K006 V003 O00A K005 -1.77(6) 3_656 . . 1_545 ?
K006 V003 O00A K006 49.23(6) 1_444 . . 3_666 ?
K006 V003 O00A K006 -74.95(6) 3_656 . . 3_666 ?
K006 V003 O00B K005 -72.00(4) 3_666 . . 1_545 ?
K006 V003 O00B K005 72.00(4) 3_656 . . 1_545 ?
K006 V003 O00B K005 180.0 1_444 . . 1_545 ?
K006 V003 O00B K006 -144.00(9) 3_666 . . 3_656 ?
K006 V003 O00B K006 144.00(9) 3_656 . . 3_666 ?
K006 V003 O00B K006 108.00(4) 1_444 . . 3_656 ?
K006 V003 O00B K006 -108.00(4) 3_656 . . 1_444 ?
K006 V003 O00B K006 108.00(4) 3_666 . . 1_444 ?
K006 V003 O00B K006 -108.00(4) 1_444 . . 3_666 ?
O007 V002 O008 Sm01 112.76(7) . . . . ?
O007 V002 O008 K004 -152.65(6) . . . 1_665 ?
O007 V002 O008 K005 -56.23(6) . . . 1_655 ?
O007 V002 O008 K005 19.09(7) . . . 3_666 ?
O007 V002 O008 K006 -68.38(13) . . . 3_766 ?
O007 V002 O00C Sm01 0.0 . . . 3_666 ?
O007 V002 O00C K005 180.000(0) . . . . ?
O008 V002 O007 Sm01 -118.56(5) . . . 3_666 ?
O008 V002 O007 Sm01 118.56(5) 4_575 . . 3_666 ?
O008 V002 O007 K005 -61.44(5) 4_575 . . 1_655 ?
O008 V002 O007 K005 -19.47(7) . . . 3_666 ?
O008 V002 O007 K005 61.44(5) . . . 1_655 ?
O008 V002 O007 K005 142.35(5) . . . 3_676 ?
O008 V002 O007 K005 19.47(7) 4_575 . . 3_676 ?
O008 V002 O007 K005 -142.36(5) 4_575 . . 3_666 ?
O008 V002 O008 Sm01 -123.59(5) 4_575 . . . ?
O008 V002 O008 K004 -29.00(8) 4_575 . . 1_665 ?
O008 V002 O008 K005 142.74(4) 4_575 . . 3_666 ?
O008 V002 O008 K005 67.42(6) 4_575 . . 1_655 ?
O008 V002 O008 K006 55.27(16) 4_575 . . 3_766 ?
O008 V002 O00C Sm01 119.05(5) . . . 3_666 ?
O008 V002 O00C Sm01 -119.05(5) 4_575 . . 3_666 ?
O008 V002 O00C K005 60.95(5) 4_575 . . . ?
O008 V002 O00C K005 -60.95(5) . . . . ?
O009 V003 O00A Sm01 -88.6(3) . . . . ?
O009 V003 O00A K004 -59.71(6) . . . 1_655 ?
O009 V003 O00A K004 33.34(7) . . . 3 ?
O009 V003 O00A K005 -179.04(5) . . . 1_545 ?
O009 V003 O00A K006 107.78(6) . . . 3_666 ?
O009 V003 O00B K005 180.0 . . . 1_545 ?
O009 V003 O00B K006 0.0 . . . 1_444 ?
O009 V003 O00B K006 108.00(4) . . . 3_656 ?
O009 V003 O00B K006 -108.00(4) . . . 3_666 ?
O00A V003 O009 Sm01 60.33(5) . . . 3_655 ?
O00A V003 O009 Sm01 -60.33(5) 4 . . 3_655 ?
O00A V003 O009 K004 -60.33(5) 4 . . 1_655 ?
O00A V003 O009 K004 32.75(7) 4 . . 3_545 ?
O00A V003 O009 K004 153.42(5) . . . 3_545 ?
O00A V003 O009 K004 -153.42(5) 4 . . 3 ?
O00A V003 O009 K004 60.33(5) . . . 1_655 ?
O00A V003 O009 K004 -32.75(7) . . . 3 ?
O00A V003 O009 K006 -119.67(5) . . . 1_444 ?
O00A V003 O009 K006 119.67(5) 4 . . 1_444 ?
O00A V003 O00A Sm01 31.8(3) 4 . . . ?
O00A V003 O00A K004 153.74(4) 4 . . 3 ?
O00A V003 O00A K004 60.69(7) 4 . . 1_655 ?
O00A V003 O00A K005 -58.63(7) 4 . . 1_545 ?
O00A V003 O00A K006 -131.82(5) 4 . . 3_666 ?
O00A V003 O00B K005 -59.87(5) . . . 1_545 ?
O00A V003 O00B K005 59.87(5) 4 . . 1_545 ?
O00A V003 O00B K006 -12.13(8) 4 . . 3_656 ?
O00A V003 O00B K006 120.13(5) . . . 1_444 ?
O00A V003 O00B K006 12.13(8) . . . 3_666 ?
O00A V003 O00B K006 131.87(5) 4 . . 3_666 ?
O00A V003 O00B K006 -131.87(5) . . . 3_656 ?
O00A V003 O00B K006 -120.13(5) 4 . . 1_444 ?
O00B V003 O009 Sm01 180.000(0) . . . 3_655 ?
O00B V003 O009 K004 86.91(3) . . . 3 ?
O00B V003 O009 K004 180.0 . . . 1_655 ?
O00B V003 O009 K004 -86.91(3) . . . 3_545 ?
O00B V003 O009 K006 0.0 . . . 1_444 ?
O00B V003 O00A Sm01 150.8(3) . . . . ?
O00B V003 O00A K004 179.68(6) . . . 1_655 ?
O00B V003 O00A K004 -87.27(7) . . . 3 ?
O00B V003 O00A K005 60.36(7) . . . 1_545 ?
O00B V003 O00A K006 -12.83(8) . . . 3_666 ?
O00C V002 O007 Sm01 0.0 . . . 3_666 ?
O00C V002 O007 K005 99.09(4) . . . 3_666 ?
O00C V002 O007 K005 -99.09(4) . . . 3_676 ?
O00C V002 O007 K005 180.0 . . . 1_655 ?
O00C V002 O008 Sm01 -1.32(9) . . . . ?
O00C V002 O008 K004 93.27(6) . . . 1_665 ?
O00C V002 O008 K005 -94.99(6) . . . 3_666 ?
O00C V002 O008 K005 -170.31(6) . . . 1_655 ?
O00C V002 O008 K006 177.54(11) . . . 3_766 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_hbt1070a_ls_c20
_database_code_depnum_ccdc_archive 'CCDC 2480800'
loop_
_audit_author_name
_audit_author_address
'Tisdale H.B.'
;University of South Carolina
United States of America
;
_audit_update_record             
;
2025-08-15 deposited with the CCDC.	2025-12-29 downloaded from the CCDC.
;
_audit_creation_date             2025-03-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.03.06 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
htisdale@email.sc.edu
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'K3 La O8 V2'
_chemical_formula_sum            'K3 La O8 V2'
_chemical_formula_weight         486.09
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
K K 0.2009 0.2494 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   7.60470(10)
_cell_length_b                   5.91880(10)
_cell_length_c                   20.0090(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.9140(10)
_cell_angle_gamma                90
_cell_volume                     900.50(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9307
_cell_measurement_temperature    297.31
_cell_measurement_theta_max      36.341
_cell_measurement_theta_min      2.850
_shelx_estimated_absorpt_T_max   0.688
_shelx_estimated_absorpt_T_min   0.498
_exptl_absorpt_coefficient_mu    8.089
_exptl_absorpt_correction_T_max  0.2740
_exptl_absorpt_correction_T_min  0.1772
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.0816 before and 0.0460 after correction.
The Ratio of minimum to maximum transmission is 0.6467.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.585
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_unetI/netI     0.0099
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            101214
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.341
_diffrn_reflns_theta_min         2.679
_diffrn_ambient_temperature      297.31
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_oxdiff_ac3_digest_hkl    01be9d4e799081e196e628e609c94db57269e0
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4266
_reflns_number_total             4320
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.940
_refine_diff_density_min         -0.548
_refine_diff_density_rms         0.139
_refine_ls_extinction_coef       0.00819(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.312
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         4320
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0135
_refine_ls_R_factor_gt           0.0134
_refine_ls_restrained_S_all      1.312
_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)+(0.0085P)²+0.6824P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0336
_refine_ls_wR_factor_ref         0.0337
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.49166(2) 0.25042(2) 0.35302(2) 0.00898(2) Uani 1 1 d . . . . .
V1 V 0.29868(2) 0.77889(3) 0.28855(2) 0.00846(3) Uani 1 1 d . . . . .
V2 V 0.74250(2) -0.24488(3) 0.45723(2) 0.00824(3) Uani 1 1 d . . . . .
K1 K -0.00628(3) 1.26934(5) 0.40373(2) 0.01805(5) Uani 1 1 d . . . . .
K3 K 1.31057(4) -0.25314(4) 0.46079(2) 0.01599(4) Uani 1 1 d . . . . .
K2 K 0.85937(4) 0.77711(5) 0.29517(2) 0.02144(5) Uani 1 1 d . . . . .
O1 O 0.20959(13) 0.75939(15) 0.20990(5) 0.01588(15) Uani 1 1 d . . . . .
O7 O 0.67453(13) -0.24551(15) 0.53868(5) 0.01671(16) Uani 1 1 d . . . . .
O3 O 0.51636(11) 0.83006(19) 0.27649(5) 0.01891(16) Uani 1 1 d . . . . .
O4 O 0.25931(12) 0.53877(15) 0.33408(4) 0.01571(14) Uani 1 1 d . . . . .
O2 O 0.22205(12) 1.01288(15) 0.32908(4) 0.01590(14) Uani 1 1 d . . . . .
O8 O 0.96154(14) -0.25792(19) 0.45432(6) 0.0245(2) Uani 1 1 d . . . . .
O6 O 0.65654(14) -0.47614(17) 0.41579(5) 0.02100(17) Uani 1 1 d . . . . .
O5 O 0.67211(15) -0.00056(16) 0.41839(5) 0.02101(17) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.6154(10) 2_645 ?
La1 O7 2.5261(9) 3_656 ?
La1 O3 2.6337(9) 2_645 ?
La1 O3 2.9291(11) 1_545 ?
La1 O4 2.4814(9) . ?
La1 O2 2.5256(9) 1_545 ?
La1 O6 2.3914(9) 1_565 ?
La1 O5 2.3966(9) . ?
V1 K3 3.4512(3) 1_465 ?
V1 K2 3.6065(4) 2_645 ?
V1 K2 3.3455(3) 1_455 ?
V1 K2 3.5892(4) 2_655 ?
V1 O1 1.7073(9) . ?
V1 O3 1.7038(9) . ?
V1 O4 1.7170(9) . ?
V1 O2 1.7118(9) . ?
V2 K1 3.6233(3) 1_635 ?
V2 K1 3.4070(3) 3_666 ?
V2 K1 3.7583(3) 1_645 ?
V2 K3 3.4209(3) 3_746 ?
V2 K3 3.4006(3) 3_756 ?
V2 K3 3.2870(3) 1_455 ?
V2 K2 3.3784(4) 1_545 ?
V2 O7 1.7177(9) . ?
V2 O8 1.6694(10) . ?
V2 O6 1.7236(9) . ?
V2 O5 1.7229(9) . ?
K1 K3 3.5935(4) 3_666 ?
K1 O1 2.7297(9) 2 ?
K1 O7 2.7604(11) 3_666 ?
K1 O4 2.9419(9) 1_565 ?
K1 O2 2.7628(9) . ?
K1 O8 2.8560(13) 3_666 ?
K1 O8 2.9869(12) 1_475 ?
K1 O8 3.2912(12) 1_465 ?
K1 O6 2.9870(11) 1_475 ?
K1 O5 2.9398(12) 1_465 ?
K3 O7 3.1550(10) 1_655 ?
K3 O7 2.9695(9) 3_746 ?
K3 O7 2.9536(9) 3_756 ?
K3 O4 2.8400(10) 1_645 ?
K3 O2 3.1338(10) 1_645 ?
K3 O8 2.6556(11) . ?
K3 O6 2.9511(11) 3_746 ?
K3 O6 3.0903(11) 1_655 ?
K3 O5 2.8471(10) 3_756 ?
K3 O5 3.2539(12) 1_655 ?
K2 O1 2.9038(9) 2_655 ?
K2 O1 3.1875(11) 1_655 ?
K2 O1 3.1102(9) 2_645 ?
K2 O3 2.6479(9) . ?
K2 O4 3.1347(10) 2_655 ?
K2 O2 2.9934(10) 2_645 ?
K2 O2 3.1551(9) 1_655 ?
K2 O8 3.2725(13) 1_565 ?
K2 O6 3.2512(11) 1_565 ?
K2 O5 3.1546(11) 1_565 ?

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 O3 61.93(3) 2_645 2_645 ?
O1 La1 O3 72.67(3) 2_645 1_545 ?
O7 La1 O1 149.71(3) 3_656 2_645 ?
O7 La1 O3 118.41(3) 3_656 1_545 ?
O7 La1 O3 147.36(3) 3_656 2_645 ?
O3 La1 O3 68.794(17) 2_645 1_545 ?
O4 La1 O1 122.30(3) . 2_645 ?
O4 La1 O7 76.95(3) . 3_656 ?
O4 La1 O3 123.77(3) . 1_545 ?
O4 La1 O3 73.82(3) . 2_645 ?
O4 La1 O2 77.29(3) . 1_545 ?
O2 La1 O1 128.96(3) 1_545 2_645 ?
O2 La1 O7 74.96(3) 1_545 3_656 ?
O2 La1 O3 59.11(3) 1_545 1_545 ?
O2 La1 O3 84.66(3) 1_545 2_645 ?
O6 La1 O1 77.70(3) 1_565 2_645 ?
O6 La1 O7 79.78(3) 1_565 3_656 ?
O6 La1 O3 144.29(3) 1_565 1_545 ?
O6 La1 O3 113.54(3) 1_565 2_645 ?
O6 La1 O4 88.90(3) 1_565 . ?
O6 La1 O2 153.33(3) 1_565 1_545 ?
O6 La1 O5 80.91(4) 1_565 . ?
O5 La1 O1 77.35(3) . 2_645 ?
O5 La1 O7 79.32(3) . 3_656 ?
O5 La1 O3 73.61(3) . 1_545 ?
O5 La1 O3 130.69(3) . 2_645 ?
O5 La1 O4 155.49(3) . . ?
O5 La1 O2 102.39(3) . 1_545 ?
La1 V1 La1 99.047(5) 2_655 1_565 ?
La1 V1 La1 93.583(4) 2_655 . ?
La1 V1 La1 113.432(5) 1_565 . ?
La1 V1 K3 148.759(7) 2_655 1_465 ?
La1 V1 K3 70.230(5) 1_565 1_465 ?
La1 V1 K2 69.008(6) 1_565 2_655 ?
La1 V1 K2 172.482(8) 1_565 2_645 ?
La1 V1 K2 78.624(6) 2_655 2_655 ?
La1 V1 K2 73.698(6) 2_655 2_645 ?
La1 V1 K2 122.274(8) 2_655 1_455 ?
K3 V1 La1 66.378(5) 1_465 . ?
K3 V1 K2 114.948(8) 1_465 2_645 ?
K3 V1 K2 120.958(8) 1_465 2_655 ?
K2 V1 La1 172.175(8) 2_655 . ?
K2 V1 La1 114.398(7) 1_455 1_565 ?
K2 V1 La1 65.854(6) 2_645 . ?
K2 V1 La1 112.108(7) 1_455 . ?
K2 V1 K3 88.315(8) 1_455 1_465 ?
K2 V1 K2 110.681(9) 2_655 2_645 ?
K2 V1 K2 72.174(8) 1_455 2_655 ?
K2 V1 K2 71.950(7) 1_455 2_645 ?
O1 V1 La1 52.49(3) . 2_655 ?
O1 V1 La1 114.57(3) . . ?
O1 V1 La1 124.62(3) . 1_565 ?
O1 V1 K3 156.99(3) . 1_465 ?
O1 V1 K2 69.78(3) . 1_455 ?
O1 V1 K2 60.02(3) . 2_655 ?
O1 V1 K2 52.54(3) . 2_645 ?
O1 V1 O4 111.29(5) . . ?
O1 V1 O2 110.99(5) . . ?
O3 V1 La1 53.09(3) . 2_655 ?
O3 V1 La1 79.50(4) . . ?
O3 V1 La1 59.54(4) . 1_565 ?
O3 V1 K3 98.12(3) . 1_465 ?
O3 V1 K2 113.45(4) . 2_645 ?
O3 V1 K2 96.13(4) . 2_655 ?
O3 V1 K2 168.30(4) . 1_455 ?
O3 V1 O1 104.69(5) . . ?
O3 V1 O4 113.60(5) . . ?
O3 V1 O2 105.20(5) . . ?
O4 V1 La1 35.15(3) . . ?
O4 V1 La1 123.81(3) . 1_565 ?
O4 V1 La1 120.49(3) . 2_655 ?
O4 V1 K3 55.02(3) . 1_465 ?
O4 V1 K2 78.09(3) . 1_455 ?
O4 V1 K2 150.20(3) . 2_655 ?
O4 V1 K2 60.34(3) . 2_645 ?
O2 V1 La1 131.19(3) . . ?
O2 V1 La1 128.69(3) . 2_655 ?
O2 V1 La1 45.89(3) . 1_565 ?
O2 V1 K3 64.86(3) . 1_465 ?
O2 V1 K2 56.11(3) . 2_655 ?
O2 V1 K2 68.66(3) . 1_455 ?
O2 V1 K2 140.61(3) . 2_645 ?
O2 V1 O4 110.78(4) . . ?
K1 V2 K1 84.331(8) 3_666 1_635 ?
K1 V2 K1 106.598(8) 1_635 1_645 ?
K1 V2 K1 88.377(8) 3_666 1_645 ?
K1 V2 K3 69.141(8) 3_666 3_746 ?
K3 V2 K1 153.843(8) 3_756 1_635 ?
K3 V2 K1 121.763(8) 1_455 1_635 ?
K3 V2 K1 61.268(7) 3_746 1_635 ?
K3 V2 K1 122.066(8) 1_455 1_645 ?
K3 V2 K1 123.865(9) 1_455 3_666 ?
K3 V2 K1 60.015(7) 3_756 1_645 ?
K3 V2 K1 73.486(8) 3_756 3_666 ?
K3 V2 K1 154.736(8) 3_746 1_645 ?
K3 V2 K3 81.438(8) 1_455 3_746 ?
K3 V2 K3 120.377(10) 3_756 3_746 ?
K3 V2 K3 82.883(8) 1_455 3_756 ?
K3 V2 K2 107.436(8) 1_455 1_545 ?
K2 V2 K1 63.429(7) 1_545 1_645 ?
K2 V2 K1 128.680(9) 1_545 3_666 ?
K2 V2 K1 66.356(8) 1_545 1_635 ?
K2 V2 K3 121.910(8) 1_545 3_746 ?
K2 V2 K3 117.691(8) 1_545 3_756 ?
O7 V2 K1 53.65(3) . 3_666 ?
O7 V2 K1 116.53(3) . 1_635 ?
O7 V2 K1 115.73(3) . 1_645 ?
O7 V2 K3 60.23(3) . 3_746 ?
O7 V2 K3 60.28(3) . 3_756 ?
O7 V2 K3 70.33(3) . 1_455 ?
O7 V2 K2 176.93(3) . 1_545 ?
O7 V2 O6 109.70(5) . . ?
O7 V2 O5 109.49(5) . . ?
O8 V2 K1 54.69(4) . 1_635 ?
O8 V2 K1 56.75(4) . 3_666 ?
O8 V2 K1 61.02(4) . 1_645 ?
O8 V2 K3 100.55(4) . 3_756 ?
O8 V2 K3 176.42(4) . 1_455 ?
O8 V2 K3 95.85(4) . 3_746 ?
O8 V2 K2 71.97(4) . 1_545 ?
O8 V2 O7 110.39(6) . . ?
O8 V2 O6 108.51(5) . . ?
O8 V2 O5 109.03(6) . . ?
O6 V2 K1 54.93(4) . 1_635 ?
O6 V2 K1 134.16(4) . 1_645 ?
O6 V2 K1 124.95(4) . 3_666 ?
O6 V2 K3 59.62(4) . 3_746 ?
O6 V2 K3 150.85(4) . 3_756 ?
O6 V2 K3 68.11(4) . 1_455 ?
O6 V2 K2 70.88(4) . 1_545 ?
O5 V2 K1 49.27(4) . 1_645 ?
O5 V2 K1 133.97(4) . 1_635 ?
O5 V2 K1 125.35(4) . 3_666 ?
O5 V2 K3 73.67(4) . 1_455 ?
O5 V2 K3 56.74(3) . 3_756 ?
O5 V2 K3 155.11(4) . 3_746 ?
O5 V2 K2 67.63(4) . 1_545 ?
O5 V2 O6 109.69(5) . . ?
V2 K1 V2 95.671(8) 3_666 1_475 ?
V2 K1 K3 76.153(8) 3_666 3_666 ?
K3 K1 V2 56.590(6) 3_666 1_475 ?
O1 K1 V2 88.22(2) 2 1_475 ?
O1 K1 V2 175.99(2) 2 3_666 ?
O1 K1 K3 105.35(2) 2 3_666 ?
O1 K1 O7 148.03(3) 2 3_666 ?
O1 K1 O4 90.07(3) 2 1_565 ?
O1 K1 O2 83.70(3) 2 . ?
O1 K1 O8 152.22(3) 2 3_666 ?
O1 K1 O8 104.72(3) 2 1_475 ?
O1 K1 O8 101.06(3) 2 1_465 ?
O1 K1 O6 66.59(3) 2 1_475 ?
O1 K1 O5 67.07(3) 2 1_465 ?
O7 K1 V2 113.57(2) 3_666 1_475 ?
O7 K1 V2 30.075(19) 3_666 3_666 ?
O7 K1 K3 106.20(2) 3_666 3_666 ?
O7 K1 O4 66.15(3) 3_666 1_565 ?
O7 K1 O2 67.64(3) 3_666 . ?
O7 K1 O8 59.34(3) 3_666 3_666 ?
O7 K1 O8 83.98(3) 3_666 1_465 ?
O7 K1 O8 89.18(3) 3_666 1_475 ?
O7 K1 O6 140.54(3) 3_666 1_475 ?
O7 K1 O5 133.38(3) 3_666 1_465 ?
O4 K1 V2 90.582(19) 1_565 3_666 ?
O4 K1 V2 94.533(19) 1_565 1_475 ?
O4 K1 K3 145.80(2) 1_565 3_666 ?
O4 K1 O8 135.62(3) 1_565 1_465 ?
O4 K1 O8 73.34(3) 1_565 1_475 ?
O4 K1 O6 111.20(3) 1_565 1_475 ?
O2 K1 V2 159.17(2) . 1_475 ?
O2 K1 V2 92.94(2) . 3_666 ?
O2 K1 K3 144.20(2) . 3_666 ?
O2 K1 O4 66.39(3) . 1_565 ?
O2 K1 O8 117.31(3) . 3_666 ?
O2 K1 O8 138.90(3) . 1_475 ?
O2 K1 O8 72.29(3) . 1_465 ?
O2 K1 O6 150.29(3) . 1_475 ?
O2 K1 O5 106.65(3) . 1_465 ?
O8 K1 V2 75.77(2) 1_465 3_666 ?
O8 K1 V2 77.29(2) 3_666 1_475 ?
O8 K1 V2 29.26(2) 3_666 3_666 ?
O8 K1 V2 79.24(2) 1_475 3_666 ?
O8 K1 V2 27.13(2) 1_475 1_475 ?
O8 K1 V2 128.27(2) 1_465 1_475 ?
O8 K1 K3 46.93(2) 3_666 3_666 ?
O8 K1 K3 71.98(2) 1_465 3_666 ?
O8 K1 K3 73.27(2) 1_475 3_666 ?
O8 K1 O4 114.34(3) 3_666 1_565 ?
O8 K1 O8 71.33(4) 3_666 1_465 ?
O8 K1 O8 141.00(4) 1_475 1_465 ?
O8 K1 O8 72.19(4) 3_666 1_475 ?
O8 K1 O6 91.17(3) 3_666 1_475 ?
O8 K1 O6 54.91(3) 1_475 1_475 ?
O8 K1 O5 88.51(3) 3_666 1_465 ?
O6 K1 V2 28.183(18) 1_475 1_475 ?
O6 K1 V2 116.77(2) 1_475 3_666 ?
O6 K1 K3 52.30(2) 1_475 3_666 ?
O6 K1 O8 112.66(3) 1_475 1_465 ?
O5 K1 V2 112.04(2) 1_465 3_666 ?
O5 K1 V2 87.61(2) 1_465 1_475 ?
O5 K1 K3 50.46(2) 1_465 3_666 ?
O5 K1 O4 156.98(3) 1_465 1_565 ?
O5 K1 O8 52.26(3) 1_465 1_465 ?
O5 K1 O8 113.73(3) 1_465 1_475 ?
O5 K1 O6 63.22(3) 1_465 1_475 ?
V2 K3 V2 97.117(8) 1_655 3_756 ?
O7 K3 V2 30.336(18) 3_756 3_756 ?
O7 K3 V2 86.96(2) 3_756 1_655 ?
O7 K3 V2 88.67(2) 3_746 1_655 ?
O7 K3 V2 150.37(2) 3_746 3_756 ?
O7 K3 V2 30.840(17) 1_655 1_655 ?
O7 K3 V2 81.907(18) 1_655 3_756 ?
O7 K3 O7 88.82(3) 3_746 1_655 ?
O7 K3 O7 87.17(3) 3_756 1_655 ?
O7 K3 O7 175.60(4) 3_756 3_746 ?
O7 K3 O2 120.85(3) 3_746 1_645 ?
O7 K3 O2 60.57(2) 3_756 1_645 ?
O7 K3 O6 113.27(3) 3_756 1_655 ?
O7 K3 O6 62.72(3) 3_746 1_655 ?
O7 K3 O5 51.97(2) 1_655 1_655 ?
O7 K3 O5 115.32(3) 3_746 1_655 ?
O7 K3 O5 60.61(3) 3_756 1_655 ?
O4 K3 V2 96.32(2) 1_645 1_655 ?
O4 K3 V2 142.27(2) 1_645 3_756 ?
O4 K3 O7 123.65(3) 1_645 1_655 ?
O4 K3 O7 116.19(3) 1_645 3_756 ?
O4 K3 O7 64.82(3) 1_645 3_746 ?
O4 K3 O2 56.12(2) 1_645 1_645 ?
O4 K3 O6 121.34(3) 1_645 3_746 ?
O4 K3 O6 70.13(3) 1_645 1_655 ?
O4 K3 O5 172.13(3) 1_645 3_756 ?
O4 K3 O5 94.08(3) 1_645 1_655 ?
O2 K3 V2 100.118(18) 1_645 1_655 ?
O2 K3 V2 86.823(17) 1_645 3_756 ?
O2 K3 O7 125.68(2) 1_645 1_655 ?
O2 K3 O5 73.80(2) 1_645 1_655 ?
O8 K3 V2 84.63(3) . 3_756 ?
O8 K3 V2 175.96(3) . 1_655 ?
O8 K3 O7 153.19(3) . 1_655 ?
O8 K3 O7 91.58(3) . 3_746 ?
O8 K3 O7 92.81(3) . 3_756 ?
O8 K3 O4 80.16(3) . 1_645 ?
O8 K3 O2 76.31(3) . 1_645 ?
O8 K3 O6 146.74(3) . 1_655 ?
O8 K3 O6 96.10(3) . 3_746 ?
O8 K3 O5 94.57(3) . 3_756 ?
O8 K3 O5 147.17(3) . 1_655 ?
O6 K3 V2 128.236(19) 1_655 3_756 ?
O6 K3 V2 31.167(17) 1_655 1_655 ?
O6 K3 V2 87.41(2) 3_746 1_655 ?
O6 K3 V2 94.36(2) 3_746 3_756 ?
O6 K3 O7 122.47(3) 3_746 3_756 ?
O6 K3 O7 62.12(3) 3_746 1_655 ?
O6 K3 O7 53.54(2) 1_655 1_655 ?
O6 K3 O7 56.75(3) 3_746 3_746 ?
O6 K3 O2 98.17(3) 1_655 1_645 ?
O6 K3 O2 172.19(3) 3_746 1_645 ?
O6 K3 O6 87.17(3) 3_746 1_655 ?
O6 K3 O5 114.01(3) 3_746 1_655 ?
O6 K3 O5 52.66(3) 1_655 1_655 ?
O5 K3 V2 30.538(16) 1_655 1_655 ?
O5 K3 V2 88.73(2) 3_756 1_655 ?
O5 K3 V2 80.490(19) 1_655 3_756 ?
O5 K3 V2 30.398(18) 3_756 3_756 ?
O5 K3 O7 62.91(3) 3_756 1_655 ?
O5 K3 O7 57.90(3) 3_756 3_756 ?
O5 K3 O7 121.51(3) 3_756 3_746 ?
O5 K3 O2 117.09(3) 3_756 1_645 ?
O5 K3 O6 64.77(3) 3_756 3_746 ?
O5 K3 O6 116.39(3) 3_756 1_655 ?
O5 K3 O5 87.20(3) 3_756 1_655 ?
V1 K2 V2 108.436(9) 1_655 1_565 ?
O1 K2 V1 99.78(2) 2_645 1_655 ?
O1 K2 V1 30.174(16) 1_655 1_655 ?
O1 K2 V1 100.10(2) 2_655 1_655 ?
O1 K2 V2 86.935(19) 2_645 1_565 ?
O1 K2 V2 138.359(19) 1_655 1_565 ?
O1 K2 V2 91.22(2) 2_655 1_565 ?
O1 K2 O1 95.28(3) 2_645 1_655 ?
O1 K2 O1 159.57(4) 2_655 2_645 ?
O1 K2 O1 99.54(3) 2_655 1_655 ?
O1 K2 O4 114.44(2) 2_645 2_655 ?
O1 K2 O4 55.67(2) 2_655 2_655 ?
O1 K2 O2 116.73(3) 2_655 2_645 ?
O1 K2 O2 74.31(3) 2_655 1_655 ?
O1 K2 O2 126.10(3) 2_645 1_655 ?
O1 K2 O8 97.83(3) 2_655 1_565 ?
O1 K2 O8 109.35(3) 1_655 1_565 ?
O1 K2 O8 90.38(3) 2_645 1_565 ?
O1 K2 O6 142.42(3) 1_655 1_565 ?
O1 K2 O6 113.05(3) 2_655 1_565 ?
O1 K2 O6 59.22(3) 2_645 1_565 ?
O1 K2 O5 62.20(3) 2_655 1_565 ?
O1 K2 O5 111.01(3) 2_645 1_565 ?
O3 K2 V1 167.46(2) . 1_655 ?
O3 K2 V2 82.32(2) . 1_565 ?
O3 K2 O1 139.29(3) . 1_655 ?
O3 K2 O1 72.65(3) . 2_655 ?
O3 K2 O1 86.95(3) . 2_645 ?
O3 K2 O4 63.58(3) . 2_655 ?
O3 K2 O2 146.49(3) . 1_655 ?
O3 K2 O2 75.78(3) . 2_645 ?
O3 K2 O8 111.28(3) . 1_565 ?
O3 K2 O6 71.42(3) . 1_565 ?
O3 K2 O5 66.73(3) . 1_565 ?
O4 K2 V1 103.907(19) 2_655 1_655 ?
O4 K2 V2 137.237(19) 2_655 1_565 ?
O4 K2 O1 78.86(2) 2_655 1_655 ?
O4 K2 O2 101.42(3) 2_655 1_655 ?
O4 K2 O8 153.49(3) 2_655 1_565 ?
O4 K2 O6 134.95(3) 2_655 1_565 ?
O4 K2 O5 108.13(2) 2_655 1_565 ?
O2 K2 V1 30.355(16) 1_655 1_655 ?
O2 K2 V1 99.337(19) 2_645 1_655 ?
O2 K2 V2 93.041(18) 1_655 1_565 ?
O2 K2 V2 136.296(19) 2_645 1_565 ?
O2 K2 O1 54.95(2) 2_645 2_645 ?
O2 K2 O1 72.65(2) 2_645 1_655 ?
O2 K2 O1 52.75(2) 1_655 1_655 ?
O2 K2 O4 61.31(2) 2_645 2_655 ?
O2 K2 O2 125.325(17) 2_645 1_655 ?
O2 K2 O8 68.01(3) 1_655 1_565 ?
O2 K2 O8 144.87(3) 2_645 1_565 ?
O2 K2 O6 106.34(2) 2_645 1_565 ?
O2 K2 O6 117.89(3) 1_655 1_565 ?
O2 K2 O5 141.00(3) 2_645 1_565 ?
O8 K2 V1 79.45(2) 1_565 1_655 ?
O8 K2 V2 29.019(18) 1_565 1_565 ?
O6 K2 V1 121.11(2) 1_565 1_655 ?
O6 K2 V2 30.060(17) 1_565 1_565 ?
O6 K2 O8 49.94(3) 1_565 1_565 ?
O5 K2 V1 119.55(2) 1_565 1_655 ?
O5 K2 V2 30.334(17) 1_565 1_565 ?
O5 K2 O1 145.44(3) 1_565 1_655 ?
O5 K2 O2 92.94(3) 1_565 1_655 ?
O5 K2 O8 50.87(3) 1_565 1_565 ?
O5 K2 O6 52.17(3) 1_565 1_565 ?
La1 O1 K1 94.84(3) 2_655 2_545 ?
La1 O1 K2 98.72(3) 2_655 2_655 ?
La1 O1 K2 176.33(4) 2_655 1_455 ?
La1 O1 K2 96.95(3) 2_655 2_645 ?
V1 O1 La1 96.32(4) . 2_655 ?
V1 O1 K1 167.81(5) . 2_545 ?
V1 O1 K2 91.58(4) . 2_655 ?
V1 O1 K2 80.04(4) . 1_455 ?
V1 O1 K2 99.64(4) . 2_645 ?
K1 O1 K2 83.83(3) 2_545 2_645 ?
K1 O1 K2 88.74(3) 2_545 1_455 ?
K1 O1 K2 81.87(2) 2_545 2_655 ?
K2 O1 K2 80.97(2) 2_655 1_455 ?
K2 O1 K2 159.57(4) 2_645 2_655 ?
K2 O1 K2 84.21(3) 2_645 1_455 ?
La1 O7 K1 96.19(3) 3_656 3_666 ?
La1 O7 K3 91.61(3) 3_656 3_756 ?
La1 O7 K3 90.29(3) 3_656 3_746 ?
La1 O7 K3 88.66(3) 3_656 1_455 ?
V2 O7 La1 167.48(6) . 3_656 ?
V2 O7 K1 96.28(4) . 3_666 ?
V2 O7 K3 78.82(4) . 1_455 ?
V2 O7 K3 89.63(4) . 3_746 ?
V2 O7 K3 89.38(4) . 3_756 ?
K1 O7 K3 85.00(3) 3_666 3_746 ?
K1 O7 K3 173.83(4) 3_666 1_455 ?
K1 O7 K3 90.85(3) 3_666 3_756 ?
K3 O7 K3 92.83(3) 3_756 1_455 ?
K3 O7 K3 175.60(4) 3_756 3_746 ?
K3 O7 K3 91.18(3) 3_746 1_455 ?
La1 O3 La1 131.74(4) 2_655 1_565 ?
La1 O3 K2 97.18(3) 2_655 . ?
V1 O3 La1 95.76(4) . 2_655 ?
V1 O3 La1 90.36(4) . 1_565 ?
V1 O3 K2 156.37(6) . . ?
K2 O3 La1 95.62(3) . 1_565 ?
La1 O4 K1 92.72(3) . 1_545 ?
La1 O4 K3 94.28(3) . 1_465 ?
La1 O4 K2 88.92(3) . 2_645 ?
V1 O4 La1 121.37(4) . . ?
V1 O4 K1 145.78(5) . 1_545 ?
V1 O4 K3 95.28(4) . 1_465 ?
V1 O4 K2 91.24(4) . 2_645 ?
K1 O4 K2 86.11(3) 1_545 2_645 ?
K3 O4 K1 84.13(2) 1_465 1_545 ?
K3 O4 K2 169.86(3) 1_465 2_645 ?
La1 O2 K1 96.14(3) 1_565 . ?
La1 O2 K3 87.55(3) 1_565 1_465 ?
La1 O2 K2 91.33(3) 1_565 2_655 ?
La1 O2 K2 172.40(4) 1_565 1_455 ?
V1 O2 La1 105.00(4) . 1_565 ?
V1 O2 K1 157.26(5) . . ?
V1 O2 K3 85.51(4) . 1_465 ?
V1 O2 K2 95.55(4) . 2_655 ?
V1 O2 K2 80.99(3) . 1_455 ?
K1 O2 K3 87.12(2) . 1_465 ?
K1 O2 K2 92.21(3) . 2_655 ?
K1 O2 K2 78.73(2) . 1_455 ?
K3 O2 K2 97.70(3) 1_465 1_455 ?
K2 O2 K3 178.63(3) 2_655 1_465 ?
K2 O2 K2 83.34(2) 2_655 1_455 ?
V2 O8 K1 92.64(4) . 1_645 ?
V2 O8 K1 93.99(5) . 3_666 ?
V2 O8 K1 98.18(5) . 1_635 ?
V2 O8 K3 174.21(7) . . ?
V2 O8 K2 79.01(4) . 1_545 ?
K1 O8 K1 108.67(4) 3_666 1_645 ?
K1 O8 K1 140.99(4) 1_635 1_645 ?
K1 O8 K1 107.81(4) 3_666 1_635 ?
K1 O8 K2 172.73(4) 3_666 1_545 ?
K1 O8 K2 75.46(3) 1_635 1_545 ?
K3 O8 K1 86.52(3) . 1_635 ?
K3 O8 K1 85.74(3) . 1_645 ?
K3 O8 K1 81.30(3) . 3_666 ?
K3 O8 K2 105.56(4) . 1_545 ?
K2 O8 K1 70.02(3) 1_545 1_645 ?
La1 O6 K1 93.43(3) 1_545 1_635 ?
La1 O6 K3 90.02(3) 1_545 1_455 ?
La1 O6 K3 96.25(3) 1_545 3_746 ?
La1 O6 K2 99.97(3) 1_545 1_545 ?
V2 O6 La1 169.03(6) . 1_545 ?
V2 O6 K1 96.89(4) . 1_635 ?
V2 O6 K3 80.73(4) . 1_455 ?
V2 O6 K3 90.13(4) . 3_746 ?
V2 O6 K2 79.06(4) . 1_545 ?
K1 O6 K3 167.13(4) 1_635 1_455 ?
K1 O6 K2 75.78(3) 1_635 1_545 ?
K3 O6 K1 74.48(3) 3_746 1_635 ?
K3 O6 K3 92.83(3) 3_746 1_455 ?
K3 O6 K2 146.79(4) 3_746 1_545 ?
K3 O6 K2 115.82(3) 1_455 1_545 ?
La1 O5 K1 94.52(3) . 1_645 ?
La1 O5 K3 87.03(3) . 1_455 ?
La1 O5 K3 98.91(3) . 3_756 ?
La1 O5 K2 95.38(3) . 1_545 ?
V2 O5 La1 159.64(6) . . ?
V2 O5 K1 104.37(5) . 1_645 ?
V2 O5 K3 75.79(4) . 1_455 ?
V2 O5 K3 92.86(4) . 3_756 ?
V2 O5 K2 82.04(4) . 1_545 ?
K1 O5 K3 169.55(4) 1_645 1_455 ?
K1 O5 K2 76.23(3) 1_645 1_545 ?
K3 O5 K1 76.76(3) 3_756 1_645 ?
K3 O5 K3 92.80(3) 3_756 1_455 ?
K3 O5 K2 150.27(4) 3_756 1_545 ?
K2 O5 K3 113.95(3) 1_545 1_455 ?

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
La1 V1 O1 La1 73.20(4) 1_565 . . 2_655 ?
La1 V1 O1 La1 -74.67(3) . . . 2_655 ?
La1 V1 O1 K1 -156.2(3) 2_655 . . 2_545 ?
La1 V1 O1 K1 -82.9(2) 1_565 . . 2_545 ?
La1 V1 O1 K1 129.2(2) . . . 2_545 ?
La1 V1 O1 K2 -179.51(3) 2_655 . . 1_455 ?
La1 V1 O1 K2 -173.630(9) . . . 2_655 ?
La1 V1 O1 K2 -25.75(4) 1_565 . . 2_655 ?
La1 V1 O1 K2 105.820(18) . . . 1_455 ?
La1 V1 O1 K2 23.51(4) . . . 2_645 ?
La1 V1 O1 K2 -106.30(2) 1_565 . . 1_455 ?
La1 V1 O1 K2 98.18(4) 2_655 . . 2_645 ?
La1 V1 O1 K2 171.388(10) 1_565 . . 2_645 ?
La1 V1 O1 K2 -98.96(3) 2_655 . . 2_655 ?
La1 V1 O3 La1 -132.05(4) 1_565 . . 2_655 ?
La1 V1 O3 La1 -125.32(2) . . . 1_565 ?
La1 V1 O3 La1 132.05(4) 2_655 . . 1_565 ?
La1 V1 O3 La1 102.63(3) . . . 2_655 ?
La1 V1 O3 K2 -20.31(13) . . . . ?
La1 V1 O3 K2 105.01(14) 1_565 . . . ?
La1 V1 O3 K2 -122.94(16) 2_655 . . . ?
La1 V1 O4 La1 44.75(6) 2_655 . . . ?
La1 V1 O4 La1 -83.13(5) 1_565 . . . ?
La1 V1 O4 K1 -129.65(7) 2_655 . . 1_545 ?
La1 V1 O4 K1 102.48(8) 1_565 . . 1_545 ?
La1 V1 O4 K1 -174.40(12) . . . 1_545 ?
La1 V1 O4 K3 98.29(5) . . . 1_465 ?
La1 V1 O4 K3 143.032(15) 2_655 . . 1_465 ?
La1 V1 O4 K3 15.16(4) 1_565 . . 1_465 ?
La1 V1 O4 K2 -172.618(10) 1_565 . . 2_645 ?
La1 V1 O4 K2 -89.49(5) . . . 2_645 ?
La1 V1 O4 K2 -44.75(3) 2_655 . . 2_645 ?
La1 V1 O2 La1 -60.27(5) 2_655 . . 1_565 ?
La1 V1 O2 La1 83.54(4) . . . 1_565 ?
La1 V1 O2 K1 141.99(11) 2_655 . . . ?
La1 V1 O2 K1 -74.19(14) . . . . ?
La1 V1 O2 K1 -157.73(16) 1_565 . . . ?
La1 V1 O2 K3 -146.527(18) 2_655 . . 1_465 ?
La1 V1 O2 K3 -2.71(4) . . . 1_465 ?
La1 V1 O2 K3 -86.25(3) 1_565 . . 1_465 ?
La1 V1 O2 K2 32.60(4) 2_655 . . 2_655 ?
La1 V1 O2 K2 -101.25(3) . . . 1_455 ?
La1 V1 O2 K2 175.21(4) 1_565 . . 1_455 ?
La1 V1 O2 K2 176.424(12) . . . 2_655 ?
La1 V1 O2 K2 114.93(2) 2_655 . . 1_455 ?
La1 V1 O2 K2 92.88(4) 1_565 . . 2_655 ?
K1 V2 O7 La1 118.6(2) 1_645 . . 3_656 ?
K1 V2 O7 La1 -114.9(2) 1_635 . . 3_656 ?
K1 V2 O7 La1 -174.6(3) 3_666 . . 3_656 ?
K1 V2 O7 K1 -66.82(3) 1_645 . . 3_666 ?
K1 V2 O7 K1 59.70(4) 1_635 . . 3_666 ?
K1 V2 O7 K3 23.97(4) 1_645 . . 3_756 ?
K1 V2 O7 K3 150.480(13) 1_635 . . 3_756 ?
K1 V2 O7 K3 -176.21(3) 3_666 . . 1_455 ?
K1 V2 O7 K3 -84.93(3) 3_666 . . 3_746 ?
K1 V2 O7 K3 -151.747(12) 1_645 . . 3_746 ?
K1 V2 O7 K3 90.78(3) 3_666 . . 3_756 ?
K1 V2 O7 K3 -25.24(4) 1_635 . . 3_746 ?
K1 V2 O7 K3 116.976(18) 1_645 . . 1_455 ?
K1 V2 O7 K3 -116.512(18) 1_635 . . 1_455 ?
K1 V2 O8 K1 108.93(4) 1_645 . . 3_666 ?
K1 V2 O8 K1 -108.65(5) 1_635 . . 3_666 ?
K1 V2 O8 K1 -108.93(4) 3_666 . . 1_645 ?
K1 V2 O8 K1 108.65(5) 3_666 . . 1_635 ?
K1 V2 O8 K1 -142.42(5) 1_645 . . 1_635 ?
K1 V2 O8 K1 142.42(5) 1_635 . . 1_645 ?
K1 V2 O8 K2 -69.06(2) 1_645 . . 1_545 ?
K1 V2 O8 K2 73.37(3) 1_635 . . 1_545 ?
K1 V2 O8 K2 -177.99(4) 3_666 . . 1_545 ?
K1 V2 O6 La1 -159.9(3) 1_635 . . 1_545 ?
K1 V2 O6 La1 149.7(3) 3_666 . . 1_545 ?
K1 V2 O6 La1 -81.2(3) 1_645 . . 1_545 ?
K1 V2 O6 K1 78.74(5) 1_645 . . 1_635 ?
K1 V2 O6 K1 -50.36(5) 3_666 . . 1_635 ?
K1 V2 O6 K3 167.22(4) 1_635 . . 1_455 ?
K1 V2 O6 K3 116.86(3) 3_666 . . 1_455 ?
K1 V2 O6 K3 153.12(2) 1_645 . . 3_746 ?
K1 V2 O6 K3 -114.04(3) 1_645 . . 1_455 ?
K1 V2 O6 K3 74.38(3) 1_635 . . 3_746 ?
K1 V2 O6 K3 24.02(5) 3_666 . . 3_746 ?
K1 V2 O6 K2 -124.38(2) 3_666 . . 1_545 ?
K1 V2 O6 K2 -74.02(3) 1_635 . . 1_545 ?
K1 V2 O6 K2 4.72(5) 1_645 . . 1_545 ?
K1 V2 O5 La1 85.35(18) 1_635 . . . ?
K1 V2 O5 La1 157.5(2) 1_645 . . . ?
K1 V2 O5 La1 -153.57(14) 3_666 . . . ?
K1 V2 O5 K1 -72.13(5) 1_635 . . 1_645 ?
K1 V2 O5 K1 48.95(5) 3_666 . . 1_645 ?
K1 V2 O5 K3 -77.06(3) 1_645 . . 3_756 ?
K1 V2 O5 K3 -169.22(4) 1_645 . . 1_455 ?
K1 V2 O5 K3 -120.27(3) 3_666 . . 1_455 ?
K1 V2 O5 K3 118.65(4) 1_635 . . 1_455 ?
K1 V2 O5 K3 -149.18(2) 1_635 . . 3_756 ?
K1 V2 O5 K3 -28.11(5) 3_666 . . 3_756 ?
K1 V2 O5 K2 122.46(2) 3_666 . . 1_545 ?
K1 V2 O5 K2 1.38(5) 1_635 . . 1_545 ?
K1 V2 O5 K2 73.51(3) 1_645 . . 1_545 ?
K3 V1 O1 La1 -161.78(6) 1_465 . . 2_655 ?
K3 V1 O1 K1 42.1(3) 1_465 . . 2_545 ?
K3 V1 O1 K2 18.72(8) 1_465 . . 1_455 ?
K3 V1 O1 K2 99.27(7) 1_465 . . 2_655 ?
K3 V1 O1 K2 -63.59(9) 1_465 . . 2_645 ?
K3 V1 O3 La1 166.65(2) 1_465 . . 2_655 ?
K3 V1 O3 La1 -61.30(2) 1_465 . . 1_565 ?
K3 V1 O3 K2 43.71(14) 1_465 . . . ?
K3 V1 O4 La1 -98.29(5) 1_465 . . . ?
K3 V1 O4 K1 87.32(8) 1_465 . . 1_545 ?
K3 V1 O4 K2 172.22(4) 1_465 . . 2_645 ?
K3 V1 O2 La1 86.25(3) 1_465 . . 1_565 ?
K3 V1 O2 K1 -71.48(12) 1_465 . . . ?
K3 V1 O2 K2 179.13(3) 1_465 . . 2_655 ?
K3 V1 O2 K2 -98.54(2) 1_465 . . 1_455 ?
K3 V2 O7 La1 1.6(2) 1_455 . . 3_656 ?
K3 V2 O7 La1 94.6(2) 3_756 . . 3_656 ?
K3 V2 O7 La1 -89.7(2) 3_746 . . 3_656 ?
K3 V2 O7 K1 176.21(3) 1_455 . . 3_666 ?
K3 V2 O7 K1 84.93(3) 3_746 . . 3_666 ?
K3 V2 O7 K1 -90.78(3) 3_756 . . 3_666 ?
K3 V2 O7 K3 -91.28(2) 3_746 . . 1_455 ?
K3 V2 O7 K3 91.28(2) 1_455 . . 3_746 ?
K3 V2 O7 K3 93.01(2) 3_756 . . 1_455 ?
K3 V2 O7 K3 -175.72(4) 3_756 . . 3_746 ?
K3 V2 O7 K3 175.72(4) 3_746 . . 3_756 ?
K3 V2 O7 K3 -93.01(2) 1_455 . . 3_756 ?
K3 V2 O8 K1 62.11(3) 3_756 . . 3_666 ?
K3 V2 O8 K1 -169.25(2) 3_746 . . 1_645 ?
K3 V2 O8 K1 170.75(2) 3_756 . . 1_635 ?
K3 V2 O8 K1 -60.31(3) 3_746 . . 3_666 ?
K3 V2 O8 K1 48.33(3) 3_746 . . 1_635 ?
K3 V2 O8 K1 -46.82(3) 3_756 . . 1_645 ?
K3 V2 O8 K2 -115.881(14) 3_756 . . 1_545 ?
K3 V2 O8 K2 121.697(14) 3_746 . . 1_545 ?
K3 V2 O6 La1 26.9(4) 3_756 . . 1_545 ?
K3 V2 O6 La1 32.8(3) 1_455 . . 1_545 ?
K3 V2 O6 La1 125.7(3) 3_746 . . 1_545 ?
K3 V2 O6 K1 -173.13(4) 3_756 . . 1_635 ?
K3 V2 O6 K1 -74.38(3) 3_746 . . 1_635 ?
K3 V2 O6 K1 -167.22(4) 1_455 . . 1_635 ?
K3 V2 O6 K3 -92.84(3) 1_455 . . 3_746 ?
K3 V2 O6 K3 92.84(3) 3_746 . . 1_455 ?
K3 V2 O6 K3 -98.75(7) 3_756 . . 3_746 ?
K3 V2 O6 K3 -5.91(8) 3_756 . . 1_455 ?
K3 V2 O6 K2 118.75(2) 1_455 . . 1_545 ?
K3 V2 O6 K2 112.85(6) 3_756 . . 1_545 ?
K3 V2 O6 K2 -148.40(3) 3_746 . . 1_545 ?
K3 V2 O5 La1 -125.47(19) 3_756 . . . ?
K3 V2 O5 La1 -34.1(2) 3_746 . . . ?
K3 V2 O5 La1 -33.30(16) 1_455 . . . ?
K3 V2 O5 K1 169.22(4) 1_455 . . 1_645 ?
K3 V2 O5 K1 168.40(5) 3_746 . . 1_645 ?
K3 V2 O5 K1 77.06(3) 3_756 . . 1_645 ?
K3 V2 O5 K3 91.34(8) 3_746 . . 3_756 ?
K3 V2 O5 K3 -0.82(8) 3_746 . . 1_455 ?
K3 V2 O5 K3 92.16(3) 1_455 . . 3_756 ?
K3 V2 O5 K3 -92.16(3) 3_756 . . 1_455 ?
K3 V2 O5 K2 -118.10(7) 3_746 . . 1_545 ?
K3 V2 O5 K2 -117.27(2) 1_455 . . 1_545 ?
K3 V2 O5 K2 150.56(4) 3_756 . . 1_545 ?
K2 V1 O1 La1 -98.18(4) 2_645 . . 2_655 ?
K2 V1 O1 La1 179.51(3) 1_455 . . 2_655 ?
K2 V1 O1 La1 98.96(3) 2_655 . . 2_655 ?
K2 V1 O1 K1 -57.2(2) 2_655 . . 2_545 ?
K2 V1 O1 K1 105.7(2) 2_645 . . 2_545 ?
K2 V1 O1 K1 23.4(2) 1_455 . . 2_545 ?
K2 V1 O1 K2 -162.86(5) 2_655 . . 2_645 ?
K2 V1 O1 K2 80.55(2) 1_455 . . 2_655 ?
K2 V1 O1 K2 -80.55(2) 2_655 . . 1_455 ?
K2 V1 O1 K2 82.31(3) 2_645 . . 1_455 ?
K2 V1 O1 K2 162.86(5) 2_645 . . 2_655 ?
K2 V1 O1 K2 -82.31(3) 1_455 . . 2_645 ?
K2 V1 O3 La1 -70.51(18) 1_455 . . 2_655 ?
K2 V1 O3 La1 -70.81(3) 2_655 . . 2_655 ?
K2 V1 O3 La1 44.90(4) 2_645 . . 2_655 ?
K2 V1 O3 La1 61.54(18) 1_455 . . 1_565 ?
K2 V1 O3 La1 61.24(2) 2_655 . . 1_565 ?
K2 V1 O3 La1 176.947(9) 2_645 . . 1_565 ?
K2 V1 O3 K2 166.25(13) 2_655 . . . ?
K2 V1 O3 K2 -78.04(14) 2_645 . . . ?
K2 V1 O3 K2 166.55(7) 1_455 . . . ?
K2 V1 O4 La1 89.49(5) 2_645 . . . ?
K2 V1 O4 La1 169.32(2) 2_655 . . . ?
K2 V1 O4 La1 165.35(5) 1_455 . . . ?
K2 V1 O4 K1 -9.05(7) 1_455 . . 1_545 ?
K2 V1 O4 K1 -5.08(13) 2_655 . . 1_545 ?
K2 V1 O4 K1 -84.90(8) 2_645 . . 1_545 ?
K2 V1 O4 K3 -172.22(4) 2_645 . . 1_465 ?
K2 V1 O4 K3 -92.39(6) 2_655 . . 1_465 ?
K2 V1 O4 K3 -96.36(2) 1_455 . . 1_465 ?
K2 V1 O4 K2 79.83(6) 2_655 . . 2_645 ?
K2 V1 O4 K2 75.858(19) 1_455 . . 2_645 ?
K2 V1 O2 La1 -175.21(4) 1_455 . . 1_565 ?
K2 V1 O2 La1 -174.388(15) 2_645 . . 1_565 ?
K2 V1 O2 La1 -92.88(4) 2_655 . . 1_565 ?
K2 V1 O2 K1 109.39(14) 2_655 . . . ?
K2 V1 O2 K1 27.06(12) 1_455 . . . ?
K2 V1 O2 K1 27.88(16) 2_645 . . . ?
K2 V1 O2 K3 99.36(4) 2_645 . . 1_465 ?
K2 V1 O2 K3 98.54(2) 1_455 . . 1_465 ?
K2 V1 O2 K3 -179.13(3) 2_655 . . 1_465 ?
K2 V1 O2 K2 -82.33(2) 1_455 . . 2_655 ?
K2 V1 O2 K2 0.82(5) 2_645 . . 1_455 ?
K2 V1 O2 K2 -81.51(5) 2_645 . . 2_655 ?
K2 V1 O2 K2 82.33(2) 2_655 . . 1_455 ?
K2 V2 O8 K1 69.06(2) 1_545 . . 1_645 ?
K2 V2 O8 K1 177.99(4) 1_545 . . 3_666 ?
K2 V2 O8 K1 -73.37(3) 1_545 . . 1_635 ?
K2 V2 O6 La1 -85.9(3) 1_545 . . 1_545 ?
K2 V2 O6 K1 74.02(3) 1_545 . . 1_635 ?
K2 V2 O6 K3 -118.75(2) 1_545 . . 1_455 ?
K2 V2 O6 K3 148.40(3) 1_545 . . 3_746 ?
K2 V2 O5 La1 83.97(17) 1_545 . . . ?
K2 V2 O5 K1 -73.51(3) 1_545 . . 1_645 ?
K2 V2 O5 K3 117.27(2) 1_545 . . 1_455 ?
K2 V2 O5 K3 -150.56(4) 1_545 . . 3_756 ?
O1 V1 O3 La1 121.81(4) . . . 1_565 ?
O1 V1 O3 La1 -10.24(5) . . . 2_655 ?
O1 V1 O3 K2 -133.18(13) . . . . ?
O1 V1 O4 La1 102.81(6) . . . . ?
O1 V1 O4 K1 -71.58(9) . . . 1_545 ?
O1 V1 O4 K3 -158.90(4) . . . 1_465 ?
O1 V1 O4 K2 13.32(5) . . . 2_645 ?
O1 V1 O2 La1 -118.39(4) . . . 1_565 ?
O1 V1 O2 K1 83.88(13) . . . . ?
O1 V1 O2 K3 155.36(4) . . . 1_465 ?
O1 V1 O2 K2 -25.51(5) . . . 2_655 ?
O1 V1 O2 K2 56.82(4) . . . 1_455 ?
O7 V2 O8 K1 -108.87(4) . . . 1_645 ?
O7 V2 O8 K1 108.70(4) . . . 1_635 ?
O7 V2 O8 K1 0.06(5) . . . 3_666 ?
O7 V2 O8 K2 -177.93(3) . . . 1_545 ?
O7 V2 O6 La1 90.9(3) . . . 1_545 ?
O7 V2 O6 K1 -109.17(4) . . . 1_635 ?
O7 V2 O6 K3 58.05(4) . . . 1_455 ?
O7 V2 O6 K3 -34.79(5) . . . 3_746 ?
O7 V2 O6 K2 176.81(4) . . . 1_545 ?
O7 V2 O5 La1 -94.89(17) . . . . ?
O7 V2 O5 K1 107.63(5) . . . 1_645 ?
O7 V2 O5 K3 -61.59(4) . . . 1_455 ?
O7 V2 O5 K3 30.57(5) . . . 3_756 ?
O7 V2 O5 K2 -178.87(4) . . . 1_545 ?
O3 V1 O1 La1 10.32(5) . . . 2_655 ?
O3 V1 O1 K1 -145.8(2) . . . 2_545 ?
O3 V1 O1 K2 -169.18(4) . . . 1_455 ?
O3 V1 O1 K2 -88.64(5) . . . 2_655 ?
O3 V1 O1 K2 108.50(5) . . . 2_645 ?
O3 V1 O4 La1 -15.04(7) . . . . ?
O3 V1 O4 K1 170.56(7) . . . 1_545 ?
O3 V1 O4 K3 83.25(5) . . . 1_465 ?
O3 V1 O4 K2 -104.53(4) . . . 2_645 ?
O3 V1 O2 La1 -5.70(5) . . . 1_565 ?
O3 V1 O2 K1 -163.43(12) . . . . ?
O3 V1 O2 K3 -91.95(4) . . . 1_465 ?
O3 V1 O2 K2 87.18(4) . . . 2_655 ?
O3 V1 O2 K2 169.51(4) . . . 1_455 ?
O4 V1 O1 La1 -112.79(4) . . . 2_655 ?
O4 V1 O1 K1 91.1(2) . . . 2_545 ?
O4 V1 O1 K2 67.70(4) . . . 1_455 ?
O4 V1 O1 K2 148.25(3) . . . 2_655 ?
O4 V1 O1 K2 -14.61(5) . . . 2_645 ?
O4 V1 O3 La1 -116.58(4) . . . 1_565 ?
O4 V1 O3 La1 111.37(4) . . . 2_655 ?
O4 V1 O3 K2 -11.57(16) . . . . ?
O4 V1 O2 La1 117.45(4) . . . 1_565 ?
O4 V1 O2 K1 -40.28(14) . . . . ?
O4 V1 O2 K3 31.19(4) . . . 1_465 ?
O4 V1 O2 K2 -67.34(4) . . . 1_455 ?
O4 V1 O2 K2 -149.67(4) . . . 2_655 ?
O2 V1 O1 La1 123.33(4) . . . 2_655 ?
O2 V1 O1 K1 -32.8(2) . . . 2_545 ?
O2 V1 O1 K2 -56.17(4) . . . 1_455 ?
O2 V1 O1 K2 -138.49(4) . . . 2_645 ?
O2 V1 O1 K2 24.37(5) . . . 2_655 ?
O2 V1 O3 La1 -127.30(4) . . . 2_655 ?
O2 V1 O3 La1 4.75(4) . . . 1_565 ?
O2 V1 O3 K2 109.76(14) . . . . ?
O2 V1 O4 La1 -133.19(5) . . . . ?
O2 V1 O4 K1 52.41(9) . . . 1_545 ?
O2 V1 O4 K3 -34.90(5) . . . 1_465 ?
O2 V1 O4 K2 137.32(4) . . . 2_645 ?
O8 V2 O7 La1 -174.6(2) . . . 3_656 ?
O8 V2 O7 K1 -0.06(5) . . . 3_666 ?
O8 V2 O7 K3 -84.99(5) . . . 3_746 ?
O8 V2 O7 K3 90.72(5) . . . 3_756 ?
O8 V2 O7 K3 -176.27(4) . . . 1_455 ?
O8 V2 O6 La1 -148.4(3) . . . 1_545 ?
O8 V2 O6 K1 11.51(6) . . . 1_635 ?
O8 V2 O6 K3 178.73(5) . . . 1_455 ?
O8 V2 O6 K3 85.89(5) . . . 3_746 ?
O8 V2 O6 K2 -62.51(5) . . . 1_545 ?
O8 V2 O5 La1 144.23(16) . . . . ?
O8 V2 O5 K1 -13.25(6) . . . 1_645 ?
O8 V2 O5 K3 -90.30(5) . . . 3_756 ?
O8 V2 O5 K3 177.53(4) . . . 1_455 ?
O8 V2 O5 K2 60.26(5) . . . 1_545 ?
O6 V2 O7 La1 -55.1(2) . . . 3_656 ?
O6 V2 O7 K1 119.47(4) . . . 3_666 ?
O6 V2 O7 K3 -149.74(4) . . . 3_756 ?
O6 V2 O7 K3 34.54(5) . . . 3_746 ?
O6 V2 O7 K3 -56.73(4) . . . 1_455 ?
O6 V2 O8 K1 130.88(4) . . . 1_645 ?
O6 V2 O8 K1 -11.54(6) . . . 1_635 ?
O6 V2 O8 K1 -120.19(4) . . . 3_666 ?
O6 V2 O8 K2 61.82(4) . . . 1_545 ?
O6 V2 O5 La1 25.53(19) . . . . ?
O6 V2 O5 K1 -131.94(4) . . . 1_645 ?
O6 V2 O5 K3 58.84(5) . . . 1_455 ?
O6 V2 O5 K3 151.00(4) . . . 3_756 ?
O6 V2 O5 K2 -58.44(5) . . . 1_545 ?
O5 V2 O7 La1 65.3(2) . . . 3_656 ?
O5 V2 O7 K1 -120.11(4) . . . 3_666 ?
O5 V2 O7 K3 154.96(4) . . . 3_746 ?
O5 V2 O7 K3 -29.32(5) . . . 3_756 ?
O5 V2 O7 K3 63.69(4) . . . 1_455 ?
O5 V2 O8 K1 -130.97(4) . . . 1_635 ?
O5 V2 O8 K1 120.38(4) . . . 3_666 ?
O5 V2 O8 K1 11.45(5) . . . 1_645 ?
O5 V2 O8 K2 -57.61(4) . . . 1_545 ?
O5 V2 O6 La1 -29.4(3) . . . 1_545 ?
O5 V2 O6 K1 130.53(4) . . . 1_635 ?
O5 V2 O6 K3 -62.25(5) . . . 1_455 ?
O5 V2 O6 K3 -155.09(4) . . . 3_746 ?
O5 V2 O6 K2 56.51(5) . . . 1_545 ?

_olex2_submission_original_sample_id HBT1070A
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_hbt1065a_0m
_database_code_depnum_ccdc_archive 'CCDC 2480798'
loop_
_audit_author_name
_audit_author_address
'Tisdale H.B.'
;University of South Carolina
United States of America
;
_audit_update_record             
;
2025-08-15 deposited with the CCDC.	2025-12-29 downloaded from the CCDC.
;
_audit_creation_date             2025-03-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.03.06 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
htisdale@email.sc.edu
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'K3 Nd O8 V2'
_chemical_formula_sum            'K3 Nd O8 V2'
_chemical_formula_weight         491.42
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.1943 3.0179 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 1 21/m 1'
_space_group_name_Hall           '-P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   7.5519(2)
_cell_length_b                   5.91690(10)
_cell_length_c                   9.9126(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.8720(10)
_cell_angle_gamma                90
_cell_volume                     442.882(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9772
_cell_measurement_temperature    300.45
_cell_measurement_theta_max      36.315
_cell_measurement_theta_min      3.367
_shelx_estimated_absorpt_T_max   0.333
_shelx_estimated_absorpt_T_min   0.126
_exptl_absorpt_coefficient_mu    9.262
_exptl_absorpt_correction_T_max  0.1661
_exptl_absorpt_correction_T_min  0.0596
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.1448 before and 0.0656 after correction.
The Ratio of minimum to maximum transmission is 0.3588.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear pinkish violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   pinkish
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    3.685
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             454
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 0.00 1.00 0.1000
1.00 0.00 -1.00 0.1730
0.00 -1.00 0.00 0.1160
0.00 1.00 0.00 0.1910
0.00 0.00 -1.00 0.1220
-1.00 0.00 -1.00 0.0760
1.00 0.00 1.00 0.0270

_exptl_crystal_size_max          0.382
_exptl_crystal_size_mid          0.346
_exptl_crystal_size_min          0.152
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_av_unetI/netI     0.0156
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            60332
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.318
_diffrn_reflns_theta_min         2.697
_diffrn_ambient_temperature      300.45
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2303
_reflns_number_total             2303
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.674
_refine_diff_density_min         -3.087
_refine_diff_density_rms         0.325
_refine_ls_extinction_coef       0.300(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.420
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     80
_refine_ls_number_reflns         2303
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0223
_refine_ls_R_factor_gt           0.0223
_refine_ls_restrained_S_all      1.420
_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)+(0.0271P)²+0.3853P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0581
_refine_ls_wR_factor_ref         0.0581
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Nd1 Nd 0.50777(2) 0.250000 0.29136(2) 0.01139(6) Uani 1 2 d S T P . .
V1 V 0.26050(5) -0.250000 0.08762(4) 0.00997(8) Uani 1 2 d S T P . .
V2 V 0.69343(5) 0.750000 0.42364(4) 0.01102(8) Uani 1 2 d S T P . .
K1 K -0.31000(7) -0.250000 0.07938(6) 0.01717(10) Uani 1 2 d S T P . .
K3 K 0.99567(7) 0.750000 0.80699(6) 0.02008(11) Uani 1 2 d S T P . .
K2 K 0.13621(8) 0.750000 0.41251(7) 0.02350(12) Uani 1 2 d S T P . .
O5 O 0.7901(3) 0.750000 0.5799(2) 0.0179(3) Uani 1 2 d S T P . .
O2 O 0.3285(3) -0.250000 -0.0768(2) 0.0185(3) Uani 1 2 d S T P . .
O1 O 0.0397(3) -0.250000 0.0937(3) 0.0271(5) Uani 1 2 d S T P . .
O4 O 0.7491(2) 0.5122(3) 0.33443(15) 0.0205(3) Uani 1 1 d . . . . .
O6 O 0.4742(3) 0.750000 0.4561(3) 0.0366(7) Uani 1 2 d S T P . .
O3 O 0.3393(2) -0.0114(3) 0.16833(15) 0.0224(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Nd1 V2 3.2280(4) 3_666 ?
Nd1 V2 3.5188(2) . ?
Nd1 V2 3.5188(2) 1_545 ?
Nd1 K1 3.8922(4) 1_655 ?
Nd1 K3 3.8890(6) 3_766 ?
Nd1 O5 2.603(2) 3_666 ?
Nd1 O2 2.476(2) 3_655 ?
Nd1 O4 2.4264(15) . ?
Nd1 O4 2.4264(15) 4_565 ?
Nd1 O6 2.505(3) 3_666 ?
Nd1 O3 2.3348(15) 4_565 ?
Nd1 O3 2.3348(15) . ?
V1 O2 1.716(2) . ?
V1 O1 1.670(2) . ?
V1 O3 1.7241(15) . ?
V1 O3 1.7241(15) 4 ?
V2 O5 1.7021(19) . ?
V2 O4 1.7176(15) 4_575 ?
V2 O4 1.7176(15) . ?
V2 O6 1.692(2) . ?
K1 O2 3.118(2) 1_455 ?
K1 O2 2.96184(12) 3_545 ?
K1 O2 2.96184(12) 3 ?
K1 O1 2.642(2) . ?
K1 O4 2.9218(17) 4_465 ?
K1 O4 2.9218(17) 1_445 ?
K1 O3 2.9077(17) 2_545 ?
K1 O3 3.1393(19) 1_455 ?
K1 O3 2.9077(17) 3 ?
K1 O3 3.1393(19) 4_455 ?
K3 O5 2.7151(19) . ?
K3 O2 2.749(2) 1_666 ?
K3 O1 2.856(3) 1_666 ?
K3 O1 3.1306(9) 3_656 ?
K3 O1 3.1306(9) 3_666 ?
K3 O4 2.8581(16) 3_766 ?
K3 O4 2.8581(16) 2_756 ?
K3 O3 2.9784(19) 2_656 ?
K3 O3 2.9784(19) 3_666 ?
K2 O5 3.117(2) 1_455 ?
K2 O5 3.0110(4) 3_676 ?
K2 O5 3.0110(4) 3_666 ?
K2 O1 3.232(3) 1_565 ?
K2 O4 3.0631(18) 3_666 ?
K2 O4 3.3250(16) 4_475 ?
K2 O4 3.3250(16) 1_455 ?
K2 O4 3.0631(18) 2_656 ?
K2 O6 2.582(2) . ?
K2 O3 3.2120(18) 1_565 ?
K2 O3 3.2120(18) 4_565 ?

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
V2 Nd1 V2 82.187(8) 3_666 . ?
V2 Nd1 V2 114.442(10) . 1_545 ?
V2 Nd1 V2 82.187(8) 3_666 1_545 ?
V2 Nd1 K1 134.273(10) . 1_655 ?
V2 Nd1 K1 130.350(7) 3_666 1_655 ?
V2 Nd1 K1 54.548(9) 1_545 1_655 ?
V2 Nd1 K3 133.465(11) 3_666 3_766 ?
V2 Nd1 K3 73.331(8) 1_545 3_766 ?
V2 Nd1 K3 73.331(8) . 3_766 ?
K3 Nd1 K1 60.952(9) 3_766 1_655 ?
O5 Nd1 V2 99.19(2) 3_666 1_545 ?
O5 Nd1 V2 99.19(2) 3_666 . ?
O5 Nd1 V2 31.70(4) 3_666 3_666 ?
O5 Nd1 K1 125.447(16) 3_666 1_655 ?
O5 Nd1 K3 165.16(4) 3_666 3_766 ?
O2 Nd1 V2 96.82(3) 3_655 . ?
O2 Nd1 V2 96.82(3) 3_655 1_545 ?
O2 Nd1 V2 178.13(5) 3_655 3_666 ?
O2 Nd1 K1 49.539(7) 3_655 1_655 ?
O2 Nd1 K3 44.66(5) 3_655 3_766 ?
O2 Nd1 O5 150.18(6) 3_655 3_666 ?
O2 Nd1 O6 146.93(7) 3_655 3_666 ?
O4 Nd1 V2 102.02(3) . 3_666 ?
O4 Nd1 V2 26.22(4) . . ?
O4 Nd1 V2 100.25(4) 4_565 . ?
O4 Nd1 V2 26.22(4) 4_565 1_545 ?
O4 Nd1 V2 100.25(4) . 1_545 ?
O4 Nd1 V2 102.02(3) 4_565 3_666 ?
O4 Nd1 K1 108.07(4) . 1_655 ?
O4 Nd1 K1 48.56(4) 4_565 1_655 ?
O4 Nd1 K3 47.12(4) 4_565 3_766 ?
O4 Nd1 K3 47.12(4) . 3_766 ?
O4 Nd1 O5 124.48(4) . 3_666 ?
O4 Nd1 O5 124.48(4) 4_565 3_666 ?
O4 Nd1 O2 76.56(5) 4_565 3_655 ?
O4 Nd1 O2 76.56(5) . 3_655 ?
O4 Nd1 O4 79.49(8) 4_565 . ?
O4 Nd1 O6 78.16(5) 4_565 3_666 ?
O4 Nd1 O6 78.16(5) . 3_666 ?
O6 Nd1 V2 31.20(5) 3_666 3_666 ?
O6 Nd1 V2 67.19(2) 3_666 1_545 ?
O6 Nd1 V2 67.19(2) 3_666 . ?
O6 Nd1 K1 121.68(2) 3_666 1_655 ?
O6 Nd1 K3 102.27(5) 3_666 3_766 ?
O6 Nd1 O5 62.89(7) 3_666 3_666 ?
O3 Nd1 V2 164.26(4) . . ?
O3 Nd1 V2 101.37(4) . 3_666 ?
O3 Nd1 V2 81.29(4) 4_565 . ?
O3 Nd1 V2 81.29(4) . 1_545 ?
O3 Nd1 V2 101.37(4) 4_565 3_666 ?
O3 Nd1 V2 164.26(4) 4_565 1_545 ?
O3 Nd1 K1 114.58(4) 4_565 1_655 ?
O3 Nd1 K1 53.76(4) . 1_655 ?
O3 Nd1 K3 112.89(4) 4_565 3_766 ?
O3 Nd1 K3 112.88(4) . 3_766 ?
O3 Nd1 O5 77.76(5) . 3_666 ?
O3 Nd1 O5 77.76(5) 4_565 3_666 ?
O3 Nd1 O2 80.01(5) . 3_655 ?
O3 Nd1 O2 80.02(5) 4_565 3_655 ?
O3 Nd1 O4 156.55(6) . . ?
O3 Nd1 O4 94.03(6) . 4_565 ?
O3 Nd1 O4 156.55(6) 4_565 4_565 ?
O3 Nd1 O4 94.03(6) 4_565 . ?
O3 Nd1 O6 122.88(5) 4_565 3_666 ?
O3 Nd1 O6 122.89(5) . 3_666 ?
O3 Nd1 O3 82.98(8) 4_565 . ?
O2 V1 O3 109.55(7) . 4 ?
O2 V1 O3 109.54(7) . . ?
O1 V1 O2 110.35(12) . . ?
O1 V1 O3 108.73(8) . . ?
O1 V1 O3 108.73(8) . 4 ?
O3 V1 O3 109.92(11) . 4 ?
O5 V2 O4 111.31(7) . . ?
O5 V2 O4 111.31(7) . 4_575 ?
O4 V2 O4 110.01(11) 4_575 . ?
O6 V2 O5 103.56(12) . . ?
O6 V2 O4 110.25(7) . 4_575 ?
O6 V2 O4 110.25(7) . . ?
V1 K1 V2 88.122(16) 1_455 1_445 ?
O2 K1 V1 31.21(4) 1_455 1_455 ?
O2 K1 V1 87.32(4) 3 1_455 ?
O2 K1 V1 87.32(4) 3_545 1_455 ?
O2 K1 V2 90.47(4) 3_545 1_445 ?
O2 K1 V2 119.33(4) 1_455 1_445 ?
O2 K1 V2 90.47(4) 3 1_445 ?
O2 K1 O2 87.41(4) 3 1_455 ?
O2 K1 O2 174.52(9) 3_545 3 ?
O2 K1 O2 87.41(4) 3_545 1_455 ?
O2 K1 O3 60.88(5) 3_545 4_455 ?
O2 K1 O3 60.88(5) 3 1_455 ?
O2 K1 O3 114.31(5) 3_545 1_455 ?
O2 K1 O3 114.31(5) 3 4_455 ?
O2 K1 O3 53.38(4) 1_455 1_455 ?
O2 K1 O3 53.38(4) 1_455 4_455 ?
O1 K1 V1 175.48(6) . 1_455 ?
O1 K1 V2 87.36(6) . 1_445 ?
O1 K1 O2 92.72(4) . 3 ?
O1 K1 O2 92.72(4) . 3_545 ?
O1 K1 O2 153.31(7) . 1_455 ?
O1 K1 O4 79.28(6) . 1_445 ?
O1 K1 O4 79.28(6) . 4_465 ?
O1 K1 O3 96.23(6) . 2_545 ?
O1 K1 O3 146.26(5) . 4_455 ?
O1 K1 O3 96.23(6) . 3 ?
O1 K1 O3 146.26(5) . 1_455 ?
O4 K1 V1 96.77(3) 4_465 1_455 ?
O4 K1 V1 96.77(3) 1_445 1_455 ?
O4 K1 V2 30.22(3) 4_465 1_445 ?
O4 K1 V2 30.22(3) 1_445 1_445 ?
O4 K1 O2 62.16(5) 1_445 3_545 ?
O4 K1 O2 123.42(4) 1_445 1_455 ?
O4 K1 O2 119.67(5) 1_445 3 ?
O4 K1 O2 123.42(4) 4_465 1_455 ?
O4 K1 O2 119.67(5) 4_465 3_545 ?
O4 K1 O2 62.16(5) 4_465 3 ?
O4 K1 O4 57.58(6) 4_465 1_445 ?
O4 K1 O3 70.05(4) 4_465 1_455 ?
O4 K1 O3 95.28(5) 4_465 4_455 ?
O4 K1 O3 95.28(5) 1_445 1_455 ?
O4 K1 O3 70.05(4) 1_445 4_455 ?
O3 K1 V1 31.27(3) 1_455 1_455 ?
O3 K1 V1 87.59(4) 3 1_455 ?
O3 K1 V1 87.59(4) 2_545 1_455 ?
O3 K1 V1 31.27(3) 4_455 1_455 ?
O3 K1 V2 147.55(3) 2_545 1_445 ?
O3 K1 V2 73.30(3) 1_455 1_445 ?
O3 K1 V2 73.30(3) 4_455 1_445 ?
O3 K1 V2 147.55(3) 3 1_445 ?
O3 K1 O2 61.69(4) 2_545 1_455 ?
O3 K1 O2 121.41(5) 3 3_545 ?
O3 K1 O2 57.21(5) 3 3 ?
O3 K1 O2 61.69(4) 3 1_455 ?
O3 K1 O2 121.41(5) 2_545 3 ?
O3 K1 O2 57.21(5) 2_545 3_545 ?
O3 K1 O4 174.62(5) 2_545 4_465 ?
O3 K1 O4 174.62(5) 3 1_445 ?
O3 K1 O4 118.90(4) 3 4_465 ?
O3 K1 O4 118.90(4) 2_545 1_445 ?
O3 K1 O3 86.81(5) 3 1_455 ?
O3 K1 O3 115.01(3) 3 4_455 ?
O3 K1 O3 86.81(5) 2_545 4_455 ?
O3 K1 O3 53.45(6) 4_455 1_455 ?
O3 K1 O3 64.28(6) 2_545 3 ?
O3 K1 O3 115.01(3) 2_545 1_455 ?
V1 K3 V1 94.168(13) 1_666 3_656 ?
V1 K3 K1 76.171(17) 1_666 1_666 ?
K1 K3 V1 55.952(10) 1_666 3_656 ?
O5 K3 V1 86.52(3) . 3_656 ?
O5 K3 V1 178.85(5) . 1_666 ?
O5 K3 K1 104.98(5) . 1_666 ?
O5 K3 O2 148.76(7) . 1_666 ?
O5 K3 O1 102.14(5) . 3_656 ?
O5 K3 O1 102.14(5) . 3_666 ?
O5 K3 O1 151.81(7) . 1_666 ?
O5 K3 O4 88.54(5) . 2_756 ?
O5 K3 O4 88.54(5) . 3_766 ?
O5 K3 O3 65.95(5) . 3_666 ?
O5 K3 O3 65.95(5) . 2_656 ?
O2 K3 V1 111.16(2) 1_666 3_656 ?
O2 K3 V1 30.09(4) 1_666 1_666 ?
O2 K3 K1 106.26(5) 1_666 1_666 ?
O2 K3 O1 87.14(4) 1_666 3_666 ?
O2 K3 O1 87.14(4) 1_666 3_656 ?
O2 K3 O1 59.42(6) 1_666 1_666 ?
O2 K3 O4 65.57(5) 1_666 3_766 ?
O2 K3 O4 65.57(5) 1_666 2_756 ?
O2 K3 O3 137.56(4) 1_666 2_656 ?
O2 K3 O3 137.56(4) 1_666 3_666 ?
O1 K3 V1 26.72(4) 3_656 3_656 ?
O1 K3 V1 78.16(5) 3_666 1_666 ?
O1 K3 V1 128.34(5) 3_666 3_656 ?
O1 K3 V1 29.33(4) 1_666 1_666 ?
O1 K3 V1 76.83(3) 1_666 3_656 ?
O1 K3 V1 78.16(5) 3_656 1_666 ?
O1 K3 K1 72.77(4) 3_656 1_666 ?
O1 K3 K1 72.77(4) 3_666 1_666 ?
O1 K3 K1 46.84(5) 1_666 1_666 ?
O1 K3 O1 72.32(5) 1_666 3_656 ?
O1 K3 O1 72.32(5) 1_666 3_666 ?
O1 K3 O1 141.83(10) 3_666 3_656 ?
O1 K3 O4 114.77(5) 1_666 2_756 ?
O1 K3 O4 114.77(5) 1_666 3_766 ?
O1 K3 O3 90.25(5) 1_666 2_656 ?
O1 K3 O3 90.25(5) 1_666 3_666 ?
O4 K3 V1 93.67(3) 3_766 3_656 ?
O4 K3 V1 90.49(4) 2_756 1_666 ?
O4 K3 V1 158.96(4) 2_756 3_656 ?
O4 K3 V1 90.49(4) 3_766 1_666 ?
O4 K3 K1 144.84(3) 2_756 1_666 ?
O4 K3 K1 144.84(3) 3_766 1_666 ?
O4 K3 O1 136.76(5) 2_756 3_656 ?
O4 K3 O1 136.76(5) 3_766 3_666 ?
O4 K3 O1 72.70(5) 2_756 3_666 ?
O4 K3 O1 72.70(5) 3_766 3_656 ?
O4 K3 O4 65.75(6) 2_756 3_766 ?
O4 K3 O3 109.77(4) 3_766 2_656 ?
O4 K3 O3 109.77(4) 2_756 3_666 ?
O4 K3 O3 154.44(5) 3_766 3_666 ?
O4 K3 O3 154.44(5) 2_756 2_656 ?
O3 K3 V1 86.77(3) 3_666 3_656 ?
O3 K3 V1 114.99(3) 3_666 1_666 ?
O3 K3 V1 114.99(3) 2_656 1_666 ?
O3 K3 V1 27.35(3) 2_656 3_656 ?
O3 K3 K1 51.66(3) 2_656 1_666 ?
O3 K3 K1 51.66(3) 3_666 1_666 ?
O3 K3 O1 53.62(5) 2_656 3_656 ?
O3 K3 O1 112.86(5) 2_656 3_666 ?
O3 K3 O1 112.86(5) 3_666 3_656 ?
O3 K3 O1 53.62(5) 3_666 3_666 ?
O3 K3 O3 62.58(6) 2_656 3_666 ?
O5 K2 V2 100.57(4) 3_676 1_455 ?
O5 K2 V2 100.57(4) 3_666 1_455 ?
O5 K2 V2 30.26(3) 1_455 1_455 ?
O5 K2 O5 98.21(4) 3_666 1_455 ?
O5 K2 O5 158.55(8) 3_676 3_666 ?
O5 K2 O5 98.21(4) 3_676 1_455 ?
O5 K2 O1 93.63(4) 3_676 1_565 ?
O5 K2 O1 93.63(4) 3_666 1_565 ?
O5 K2 O1 109.99(5) 1_455 1_565 ?
O5 K2 O4 75.61(5) 3_676 4_475 ?
O5 K2 O4 55.39(5) 3_666 3_666 ?
O5 K2 O4 51.87(4) 1_455 4_475 ?
O5 K2 O4 125.67(5) 3_666 4_475 ?
O5 K2 O4 115.29(5) 3_666 2_656 ?
O5 K2 O4 115.29(5) 3_676 3_666 ?
O5 K2 O4 75.61(5) 3_666 1_455 ?
O5 K2 O4 55.39(5) 3_676 2_656 ?
O5 K2 O4 51.87(4) 1_455 1_455 ?
O5 K2 O4 125.67(5) 3_676 1_455 ?
O5 K2 O3 59.80(5) 3_666 4_565 ?
O5 K2 O3 144.59(4) 1_455 1_565 ?
O5 K2 O3 111.13(5) 3_666 1_565 ?
O5 K2 O3 144.59(4) 1_455 4_565 ?
O5 K2 O3 111.13(5) 3_676 4_565 ?
O5 K2 O3 59.80(5) 3_676 1_565 ?
O1 K2 V2 79.73(4) 1_565 1_455 ?
O1 K2 O4 65.67(4) 1_565 4_475 ?
O1 K2 O4 65.67(4) 1_565 1_455 ?
O4 K2 V2 29.83(3) 1_455 1_455 ?
O4 K2 V2 104.07(3) 3_666 1_455 ?
O4 K2 V2 104.07(3) 2_656 1_455 ?
O4 K2 V2 29.83(3) 4_475 1_455 ?
O4 K2 O5 78.05(4) 3_666 1_455 ?
O4 K2 O5 78.05(4) 2_656 1_455 ?
O4 K2 O1 149.02(3) 3_666 1_565 ?
O4 K2 O1 149.02(3) 2_656 1_565 ?
O4 K2 O4 129.91(3) 2_656 1_455 ?
O4 K2 O4 102.29(4) 3_666 1_455 ?
O4 K2 O4 129.91(3) 3_666 4_475 ?
O4 K2 O4 50.07(6) 1_455 4_475 ?
O4 K2 O4 102.29(4) 2_656 4_475 ?
O4 K2 O4 60.86(6) 2_656 3_666 ?
O4 K2 O3 135.02(5) 2_656 4_565 ?
O4 K2 O3 135.02(5) 3_666 1_565 ?
O4 K2 O3 105.20(4) 2_656 1_565 ?
O4 K2 O3 105.20(4) 3_666 4_565 ?
O6 K2 V2 168.47(6) . 1_455 ?
O6 K2 O5 79.28(4) . 3_676 ?
O6 K2 O5 79.28(4) . 3_666 ?
O6 K2 O5 138.21(7) . 1_455 ?
O6 K2 O1 111.80(7) . 1_565 ?
O6 K2 O4 66.20(6) . 3_666 ?
O6 K2 O4 154.45(3) . 4_475 ?
O6 K2 O4 66.20(6) . 2_656 ?
O6 K2 O4 154.45(3) . 1_455 ?
O6 K2 O3 69.15(6) . 1_565 ?
O6 K2 O3 69.15(6) . 4_565 ?
O3 K2 V2 120.90(4) 1_565 1_455 ?
O3 K2 V2 120.90(4) 4_565 1_455 ?
O3 K2 O1 50.69(4) 4_565 1_565 ?
O3 K2 O1 50.69(4) 1_565 1_565 ?
O3 K2 O4 93.83(4) 1_565 4_475 ?
O3 K2 O4 93.83(4) 4_565 1_455 ?
O3 K2 O4 116.03(4) 4_565 4_475 ?
O3 K2 O4 116.03(4) 1_565 1_455 ?
O3 K2 O3 52.14(6) 4_565 1_565 ?
Nd1 O5 K3 94.64(7) 3_666 . ?
Nd1 O5 K2 98.53(4) 3_666 3_666 ?
Nd1 O5 K2 98.53(4) 3_666 3_676 ?
Nd1 O5 K2 177.20(7) 3_666 1_655 ?
V2 O5 Nd1 94.83(9) . 3_666 ?
V2 O5 K3 170.54(12) . . ?
V2 O5 K2 95.70(4) . 3_666 ?
V2 O5 K2 95.70(4) . 3_676 ?
V2 O5 K2 82.38(8) . 1_655 ?
K3 O5 K2 82.89(4) . 3_676 ?
K3 O5 K2 88.16(6) . 1_655 ?
K3 O5 K2 82.89(4) . 3_666 ?
K2 O5 K2 81.79(4) 3_666 1_655 ?
K2 O5 K2 158.55(8) 3_676 3_666 ?
K2 O5 K2 81.79(4) 3_676 1_655 ?
Nd1 O2 K1 88.95(6) 3_655 1_655 ?
Nd1 O2 K1 90.96(4) 3_655 3 ?
Nd1 O2 K1 90.96(4) 3_655 3_545 ?
Nd1 O2 K3 96.05(7) 3_655 1_444 ?
V1 O2 Nd1 167.46(12) . 3_655 ?
V1 O2 K1 78.51(7) . 1_655 ?
V1 O2 K1 89.62(4) . 3 ?
V1 O2 K1 89.62(4) . 3_545 ?
V1 O2 K3 96.49(9) . 1_444 ?
K1 O2 K1 174.52(9) 3_545 3 ?
K1 O2 K1 92.59(4) 3_545 1_655 ?
K1 O2 K1 92.59(4) 3 1_655 ?
K3 O2 K1 87.34(4) 1_444 3 ?
K3 O2 K1 87.34(4) 1_444 3_545 ?
K3 O2 K1 175.00(8) 1_444 1_655 ?
V1 O1 K1 174.84(15) . . ?
V1 O1 K3 95.82(5) . 3_656 ?
V1 O1 K3 95.82(5) . 3_666 ?
V1 O1 K3 93.73(11) . 1_444 ?
V1 O1 K2 79.91(9) . 1_545 ?
K1 O1 K3 85.82(4) . 3_666 ?
K1 O1 K3 81.11(7) . 1_444 ?
K1 O1 K3 85.82(4) . 3_656 ?
K1 O1 K2 105.25(8) . 1_545 ?
K3 O1 K3 107.68(5) 1_444 3_656 ?
K3 O1 K3 107.68(5) 1_444 3_666 ?
K3 O1 K3 141.83(10) 3_666 3_656 ?
K3 O1 K2 173.64(8) 1_444 1_545 ?
K3 O1 K2 73.24(5) 3_666 1_545 ?
K3 O1 K2 73.24(5) 3_656 1_545 ?
Nd1 O4 K1 92.93(5) . 1_665 ?
Nd1 O4 K3 94.42(5) . 3_766 ?
Nd1 O4 K2 165.23(7) . 1_655 ?
Nd1 O4 K2 91.29(5) . 3_666 ?
V2 O4 Nd1 115.16(8) . . ?
V2 O4 K1 90.89(7) . 1_665 ?
V2 O4 K3 150.39(8) . 3_766 ?
V2 O4 K2 93.54(6) . 3_666 ?
V2 O4 K2 75.81(5) . 1_655 ?
K1 O4 K2 171.93(6) 1_665 3_666 ?
K1 O4 K2 96.88(4) 1_665 1_655 ?
K3 O4 K1 86.12(4) 3_766 1_665 ?
K3 O4 K2 75.34(4) 3_766 1_655 ?
K3 O4 K2 86.70(5) 3_766 3_666 ?
K2 O4 K2 77.71(4) 3_666 1_655 ?
Nd1 O6 K2 101.89(9) 3_666 . ?
V2 O6 Nd1 98.72(10) . 3_666 ?
V2 O6 K2 159.39(14) . . ?
Nd1 O3 K1 89.39(5) . 1_655 ?
Nd1 O3 K1 97.04(6) . 3 ?
Nd1 O3 K3 94.00(5) . 3_666 ?
Nd1 O3 K2 99.22(5) . 1_545 ?
V1 O3 Nd1 165.09(10) . . ?
V1 O3 K1 77.77(6) . 1_655 ?
V1 O3 K1 91.28(6) . 3 ?
V1 O3 K3 100.12(7) . 3_666 ?
V1 O3 K2 79.89(6) . 1_545 ?
K1 O3 K1 93.20(5) 3 1_655 ?
K1 O3 K3 74.88(4) 3 3_666 ?
K1 O3 K2 115.38(5) 1_655 1_545 ?
K1 O3 K2 147.04(6) 3 1_545 ?
K3 O3 K1 167.91(6) 3_666 1_655 ?
K3 O3 K2 75.55(4) 3_666 1_545 ?

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
O5 V2 O4 Nd1 112.03(10) . . . . ?
O5 V2 O4 K1 -154.31(7) . . . 1_665 ?
O5 V2 O4 K3 -70.60(19) . . . 3_766 ?
O5 V2 O4 K2 -57.43(8) . . . 1_655 ?
O5 V2 O4 K2 18.94(9) . . . 3_666 ?
O5 V2 O6 Nd1 0.0 . . . 3_666 ?
O5 V2 O6 K2 180.000(1) . . . . ?
O2 V1 O1 K3 108.21(6) . . . 3_656 ?
O2 V1 O1 K3 -108.21(6) . . . 3_666 ?
O2 V1 O1 K3 0.000(0) . . . 1_444 ?
O2 V1 O1 K2 180.000(0) . . . 1_545 ?
O2 V1 O3 Nd1 -91.0(4) . . . . ?
O2 V1 O3 K1 -59.91(8) . . . 1_655 ?
O2 V1 O3 K1 33.08(9) . . . 3 ?
O2 V1 O3 K3 107.96(8) . . . 3_666 ?
O2 V1 O3 K2 -178.86(7) . . . 1_545 ?
O1 V1 O2 Nd1 180.000(0) . . . 3_655 ?
O1 V1 O2 K1 -87.28(4) . . . 3_545 ?
O1 V1 O2 K1 87.28(4) . . . 3 ?
O1 V1 O2 K1 180.0 . . . 1_655 ?
O1 V1 O2 K3 0.0 . . . 1_444 ?
O1 V1 O3 Nd1 148.3(4) . . . . ?
O1 V1 O3 K1 -87.59(10) . . . 3 ?
O1 V1 O3 K1 179.42(9) . . . 1_655 ?
O1 V1 O3 K3 -12.71(11) . . . 3_666 ?
O1 V1 O3 K2 60.47(9) . . . 1_545 ?
O4 V2 O5 Nd1 118.44(6) 4_575 . . 3_666 ?
O4 V2 O5 Nd1 -118.44(6) . . . 3_666 ?
O4 V2 O5 K2 19.34(9) 4_575 . . 3_676 ?
O4 V2 O5 K2 -142.47(6) 4_575 . . 3_666 ?
O4 V2 O5 K2 -19.34(9) . . . 3_666 ?
O4 V2 O5 K2 -61.56(6) 4_575 . . 1_655 ?
O4 V2 O5 K2 142.47(6) . . . 3_676 ?
O4 V2 O5 K2 61.56(6) . . . 1_655 ?
O4 V2 O4 Nd1 -124.10(6) 4_575 . . . ?
O4 V2 O4 K1 -30.44(11) 4_575 . . 1_665 ?
O4 V2 O4 K3 53.3(2) 4_575 . . 3_766 ?
O4 V2 O4 K2 142.80(6) 4_575 . . 3_666 ?
O4 V2 O4 K2 66.43(9) 4_575 . . 1_655 ?
O4 V2 O6 Nd1 119.17(7) . . . 3_666 ?
O4 V2 O6 Nd1 -119.17(7) 4_575 . . 3_666 ?
O4 V2 O6 K2 -60.83(7) . . . . ?
O4 V2 O6 K2 60.83(7) 4_575 . . . ?
O6 V2 O5 Nd1 0.0 . . . 3_666 ?
O6 V2 O5 K2 99.10(5) . . . 3_666 ?
O6 V2 O5 K2 180.0 . . . 1_655 ?
O6 V2 O5 K2 -99.10(5) . . . 3_676 ?
O6 V2 O4 Nd1 -2.31(12) . . . . ?
O6 V2 O4 K1 91.35(9) . . . 1_665 ?
O6 V2 O4 K3 175.06(17) . . . 3_766 ?
O6 V2 O4 K2 -171.77(8) . . . 1_655 ?
O6 V2 O4 K2 -95.40(9) . . . 3_666 ?
O3 V1 O2 Nd1 60.32(7) . . . 3_655 ?
O3 V1 O2 Nd1 -60.32(7) 4 . . 3_655 ?
O3 V1 O2 K1 153.04(7) . . . 3_545 ?
O3 V1 O2 K1 -32.39(9) . . . 3 ?
O3 V1 O2 K1 32.39(9) 4 . . 3_545 ?
O3 V1 O2 K1 60.32(7) . . . 1_655 ?
O3 V1 O2 K1 -153.04(7) 4 . . 3 ?
O3 V1 O2 K1 -60.32(7) 4 . . 1_655 ?
O3 V1 O2 K3 -119.68(7) . . . 1_444 ?
O3 V1 O2 K3 119.68(7) 4 . . 1_444 ?
O3 V1 O1 K3 -11.96(10) 4 . . 3_656 ?
O3 V1 O1 K3 11.96(10) . . . 3_666 ?
O3 V1 O1 K3 120.17(6) . . . 1_444 ?
O3 V1 O1 K3 131.62(7) 4 . . 3_666 ?
O3 V1 O1 K3 -131.62(7) . . . 3_656 ?
O3 V1 O1 K3 -120.17(6) 4 . . 1_444 ?
O3 V1 O1 K2 59.83(6) 4 . . 1_545 ?
O3 V1 O1 K2 -59.83(6) . . . 1_545 ?
O3 V1 O3 Nd1 29.4(4) 4 . . . ?
O3 V1 O3 K1 153.50(6) 4 . . 3 ?
O3 V1 O3 K1 60.50(9) 4 . . 1_655 ?
O3 V1 O3 K3 -131.63(7) 4 . . 3_666 ?
O3 V1 O3 K2 -58.45(10) 4 . . 1_545 ?

_olex2_submission_original_sample_id HBT1065A
_olex2_submission_special_instructions 'No special instructions were received'
