# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2020

####################################################################### 
# 
# 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_n94
_database_code_depnum_ccdc_archive 'CCDC 1964932'
loop_
_audit_author_name
_audit_author_address
'Maxim Molokeev'
;Kirensky Institute of Physics Federal Research Center KSC SB RAS
Russia
;
_audit_update_record             
;
2019-11-11 deposited with the CCDC.	2020-05-19 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT434_n94                 
;
PROBLEM: Short Inter HL..HL Contact F1       ..F5               1.96 Ang.
RESPONSE: Some elements in the structure are disordered.
;
_vrf_PLAT241_n94                 
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of         F6 Check
RESPONSE: Some elements in the structure are disordered.
;
# Added during the CSD deposition process: Monday 11 November 2019 02:03 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'F63 K18 Ta5.18 Zr4.82'
_chemical_formula_weight         3277.80

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ta Ta -0.7052 6.5227 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -2.9673 0.5597 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      hexagonal
_space_group_IT_number           176
_space_group_name_H-M_alt        'P 63/m'
_space_group_name_Hall           '-P 6c'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'x-y, x, z+1/2'
'-y, x-y, z'
'-x, -y, z+1/2'
'-x+y, -x, z'
'y, -x+y, z+1/2'
'-x, -y, -z'
'-x+y, -x, -z-1/2'
'y, -x+y, -z'
'x, y, -z-1/2'
'x-y, x, -z'
'-y, x-y, -z-1/2'

_cell_length_a                   17.3782(8)
_cell_length_b                   17.3782(8)
_cell_length_c                   5.8377(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     1526.80(16)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    22649
_cell_measurement_theta_min      2.344
_cell_measurement_theta_max      30.536

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.565
_exptl_crystal_F_000             1475
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    11.458
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5782
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   
;
SADABS-2004/1. Bruker AXS Inc., Madison, Wisconsin, USA, 2004
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker PHOTON2 CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22649
_diffrn_reflns_av_unetI/netI     0.0234
_diffrn_reflns_av_R_equivalents  0.0583
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         2.344
_diffrn_reflns_theta_max         30.536
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             1702
_reflns_number_gt                1647
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'APEX2 (Bruker, 2003-2008)'
_computing_cell_refinement       'APEX2 (Bruker, 2003-2008)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2005)'
_computing_publication_material  'publCIF (Westrip, 2009)'
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0760P)²+58.0132P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0009(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1702
_refine_ls_number_parameters     60
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0873
_refine_ls_R_factor_gt           0.0855
_refine_ls_wR_factor_ref         0.2251
_refine_ls_wR_factor_gt          0.2241
_refine_ls_goodness_of_fit_ref   1.223
_refine_ls_restrained_S_all      1.223
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Ta1 Ta 0.34021(9) 0.32871(11) 0.7500 0.0277(4) Uani 0.69(2) 2 d S T P . .
Zr1 Zr 0.34021(9) 0.32871(11) 0.7500 0.0277(4) Uani 0.31(2) 2 d S T P . .
Ta2 Ta 0.6667 0.3333 0.7500 0.0289(7) Uani 0.52(2) 6 d S T P . .
Zr2 Zr 0.6667 0.3333 0.7500 0.0289(7) Uani 0.48(2) 6 d S T P . .
Zr3 Zr 0.0000 0.0000 0.2500 0.0440(16) Uani 1 6 d S T P . .
K1 K 0.2674(4) 0.4220(4) 0.2500 0.0369(13) Uani 1 2 d S T P . .
K2 K 0.5379(5) 0.4026(5) 0.2500 0.0482(17) Uani 1 2 d S T P . .
K3 K 0.2295(10) 0.1487(8) 0.2500 0.104(5) Uani 1 2 d S T P . .
F1 F 0.2440(9) 0.2843(9) 0.524(3) 0.061(4) Uiso 1 1 d . . . . .
F2 F 0.402(2) 0.4231(19) 0.504(7) 0.132(9) Uiso 1 1 d . . . . .
F3 F 0.3903(13) 0.2822(12) 0.543(4) 0.099(6) Uiso 1 1 d . . . . .
F4 F 0.296(2) 0.409(3) 0.7500 0.124(12) Uiso 1 2 d S . P . .
F5 F 0.227(4) 0.194(4) 0.7500 0.081(14) Uiso 0.5 2 d S . P . .
F6 F 0.5727(16) 0.2609(16) 0.554(5) 0.127(8) Uiso 1 1 d . . . . .
F7 F 0.091(3) 0.079(3) 0.051(8) 0.092(12) Uiso 0.5 1 d . . 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
Ta1 F3 1.89(2) . ?
Ta1 F3 1.89(2) 10_557 ?
Ta1 F1 1.958(15) . ?
Ta1 F1 1.958(15) 10_557 ?
Ta1 F4 1.90(4) . ?
Ta1 F5 2.18(6) . ?
Ta1 F2 2.04(4) 10_557 ?
Ta1 F2 2.04(4) . ?
Ta1 K1 3.847(4) . ?
Ta1 K1 3.847(4) 1_556 ?
Ta1 K1 3.934(6) 9_556 ?
Ta1 K3 3.939(8) 2 ?
Ta2 F6 1.87(3) 12_657 ?
Ta2 F6 1.87(3) 3_655 ?
Ta2 F6 1.87(3) 10_557 ?
Ta2 F6 1.87(3) . ?
Ta2 F6 1.87(3) 8_667 ?
Ta2 F6 1.87(3) 5_665 ?
Ta2 K1 3.811(6) 2_655 ?
Ta2 K1 3.811(6) 9_556 ?
Ta2 K1 3.811(6) 7_666 ?
Zr3 F7 1.89(4) 10_556 ?
Zr3 F7 1.89(4) 5 ?
Zr3 F7 1.89(4) 3 ?
Zr3 F7 1.89(4) 12_556 ?
Zr3 F7 1.89(4) 8_556 ?
Zr3 F7 1.89(4) . ?
Zr3 F7 2.30(4) 7 ?
Zr3 F7 2.30(4) 2 ?
Zr3 F7 2.30(4) 6 ?
Zr3 F7 2.30(4) 9 ?
Zr3 F7 2.30(4) 11 ?
Zr3 F7 2.30(4) 4 ?
K1 F6 2.60(3) 11_556 ?
K1 F6 2.60(3) 2_554 ?
K1 F1 2.736(16) 10_556 ?
K1 F1 2.736(16) . ?
K1 F3 2.81(2) 2_554 ?
K1 F3 2.81(2) 11_556 ?
K1 F2 2.77(3) . ?
K1 F2 2.77(3) 10_556 ?
K1 F4 2.988(8) . ?
K1 F4 2.988(8) 1_554 ?
K1 Zr2 3.811(6) 7_666 ?
K1 Ta2 3.811(6) 7_666 ?
K2 F2 2.95(3) 10_556 ?
K2 F2 2.95(3) . ?
K2 F3 2.92(2) 10_556 ?
K2 F3 2.92(2) . ?
K2 F2 3.03(3) 7_666 ?
K2 F2 3.03(3) 4_664 ?
K2 F6 3.01(3) 5_665 ?
K2 F6 3.01(3) 8_666 ?
K2 F4 3.10(4) 7_666 ?
K2 F6 3.33(3) . ?
K2 F6 3.33(3) 10_556 ?
K2 Ta1 4.050(7) 7_666 ?
K3 F7 2.38(4) . ?
K3 F7 2.38(4) 10_556 ?
K3 F1 2.754(16) . ?
K3 F1 2.754(16) 10_556 ?
K3 F1 2.826(16) 6_554 ?
K3 F1 2.826(16) 9_556 ?
K3 F5 2.89(6) 9_556 ?
K3 F5 3.030(15) 1_554 ?
K3 F5 3.030(15) . ?
K3 F3 3.10(2) 10_556 ?
K3 F3 3.10(2) . ?
K3 F7 3.23(5) 9 ?
F1 K3 2.826(16) 2 ?
F2 K2 3.03(3) 7_666 ?
F3 K1 2.81(2) 9_556 ?
F4 K1 2.988(8) 1_556 ?
F4 K2 3.10(4) 7_666 ?
F5 K3 2.89(6) 2 ?
F5 K3 3.030(15) 1_556 ?
F6 K1 2.60(3) 9_556 ?
F6 K2 3.01(3) 3_655 ?
F7 F7 1.60(5) 9 ?
F7 F7 1.60(5) 11 ?
F7 Zr3 2.30(4) 7 ?
F7 K3 3.23(5) 2_554 ?

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
F3 Ta1 F3 79.6(14) . 10_557 ?
F3 Ta1 F1 83.4(8) . . ?
F3 Ta1 F1 138.2(7) 10_557 . ?
F3 Ta1 F1 138.2(7) . 10_557 ?
F3 Ta1 F1 83.4(8) 10_557 10_557 ?
F1 Ta1 F1 84.5(9) . 10_557 ?
F3 Ta1 F4 139.0(7) . . ?
F3 Ta1 F4 139.0(7) 10_557 . ?
F1 Ta1 F4 73.2(9) . . ?
F1 Ta1 F4 73.2(9) 10_557 . ?
F3 Ta1 F5 84.5(12) . . ?
F3 Ta1 F5 84.5(12) 10_557 . ?
F1 Ta1 F5 56.0(10) . . ?
F1 Ta1 F5 56.0(10) 10_557 . ?
F4 Ta1 F5 107.9(18) . . ?
F3 Ta1 F2 128.5(10) . 10_557 ?
F3 Ta1 F2 73.7(10) 10_557 10_557 ?
F1 Ta1 F2 142.9(8) . 10_557 ?
F1 Ta1 F2 81.3(10) 10_557 10_557 ?
F4 Ta1 F2 69.9(10) . 10_557 ?
F5 Ta1 F2 134.1(10) . 10_557 ?
F3 Ta1 F2 73.7(10) . . ?
F3 Ta1 F2 128.5(10) 10_557 . ?
F1 Ta1 F2 81.3(10) . . ?
F1 Ta1 F2 142.8(8) 10_557 . ?
F4 Ta1 F2 69.9(10) . . ?
F5 Ta1 F2 134.1(10) . . ?
F2 Ta1 F2 90(2) 10_557 . ?
F3 Ta1 K1 90.7(7) . . ?
F3 Ta1 K1 169.7(7) 10_557 . ?
F1 Ta1 K1 42.3(4) . . ?
F1 Ta1 K1 106.3(4) 10_557 . ?
F4 Ta1 K1 49.57(12) . . ?
F5 Ta1 K1 98.0(9) . . ?
F2 Ta1 K1 110.5(8) 10_557 . ?
F2 Ta1 K1 43.9(9) . . ?
F3 Ta1 K1 169.7(7) . 1_556 ?
F3 Ta1 K1 90.7(7) 10_557 1_556 ?
F1 Ta1 K1 106.3(4) . 1_556 ?
F1 Ta1 K1 42.3(4) 10_557 1_556 ?
F4 Ta1 K1 49.57(12) . 1_556 ?
F5 Ta1 K1 98.0(9) . 1_556 ?
F2 Ta1 K1 43.9(9) 10_557 1_556 ?
F2 Ta1 K1 110.5(8) . 1_556 ?
K1 Ta1 K1 98.70(14) . 1_556 ?
F3 Ta1 K1 41.5(7) . 9_556 ?
F3 Ta1 K1 41.5(7) 10_557 9_556 ?
F1 Ta1 K1 105.2(4) . 9_556 ?
F1 Ta1 K1 105.2(4) 10_557 9_556 ?
F4 Ta1 K1 177.7(11) . 9_556 ?
F5 Ta1 K1 69.9(15) . 9_556 ?
F2 Ta1 K1 111.6(7) 10_557 9_556 ?
F2 Ta1 K1 111.6(7) . 9_556 ?
K1 Ta1 K1 130.21(8) . 9_556 ?
K1 Ta1 K1 130.21(8) 1_556 9_556 ?
F3 Ta1 K3 118.9(6) . 2 ?
F3 Ta1 K3 118.9(6) 10_557 2 ?
F1 Ta1 K3 42.5(4) . 2 ?
F1 Ta1 K3 42.5(4) 10_557 2 ?
F4 Ta1 K3 61.8(12) . 2 ?
F5 Ta1 K3 46.1(15) . 2 ?
F2 Ta1 K3 112.5(8) 10_557 2 ?
F2 Ta1 K3 112.5(8) . 2 ?
K1 Ta1 K3 68.84(16) . 2 ?
K1 Ta1 K3 68.84(16) 1_556 2 ?
K1 Ta1 K3 116.0(3) 9_556 2 ?
F6 Ta2 F6 75.2(16) 12_657 3_655 ?
F6 Ta2 F6 86.6(12) 12_657 10_557 ?
F6 Ta2 F6 133.3(5) 3_655 10_557 ?
F6 Ta2 F6 133.3(5) 12_657 . ?
F6 Ta2 F6 86.6(12) 3_655 . ?
F6 Ta2 F6 75.2(16) 10_557 . ?
F6 Ta2 F6 86.6(12) 12_657 8_667 ?
F6 Ta2 F6 133.3(5) 3_655 8_667 ?
F6 Ta2 F6 86.6(12) 10_557 8_667 ?
F6 Ta2 F6 133.3(5) . 8_667 ?
F6 Ta2 F6 133.3(5) 12_657 5_665 ?
F6 Ta2 F6 86.6(12) 3_655 5_665 ?
F6 Ta2 F6 133.3(5) 10_557 5_665 ?
F6 Ta2 F6 86.6(12) . 5_665 ?
F6 Ta2 F6 75.2(16) 8_667 5_665 ?
F6 Ta2 K1 37.7(8) 12_657 2_655 ?
F6 Ta2 K1 37.7(8) 3_655 2_655 ?
F6 Ta2 K1 111.5(8) 10_557 2_655 ?
F6 Ta2 K1 111.5(8) . 2_655 ?
F6 Ta2 K1 115.1(8) 8_667 2_655 ?
F6 Ta2 K1 115.1(8) 5_665 2_655 ?
F6 Ta2 K1 115.1(8) 12_657 9_556 ?
F6 Ta2 K1 115.1(8) 3_655 9_556 ?
F6 Ta2 K1 37.7(8) 10_557 9_556 ?
F6 Ta2 K1 37.7(8) . 9_556 ?
F6 Ta2 K1 111.5(8) 8_667 9_556 ?
F6 Ta2 K1 111.5(8) 5_665 9_556 ?
K1 Ta2 K1 120.0 2_655 9_556 ?
F6 Ta2 K1 111.5(8) 12_657 7_666 ?
F6 Ta2 K1 111.5(8) 3_655 7_666 ?
F6 Ta2 K1 115.1(8) 10_557 7_666 ?
F6 Ta2 K1 115.1(8) . 7_666 ?
F6 Ta2 K1 37.7(8) 8_667 7_666 ?
F6 Ta2 K1 37.7(8) 5_665 7_666 ?
K1 Ta2 K1 120.0 2_655 7_666 ?
K1 Ta2 K1 120.000(1) 9_556 7_666 ?
F7 Zr3 F7 133.6(9) 10_556 5 ?
F7 Zr3 F7 133.6(9) 10_556 3 ?
F7 Zr3 F7 86.1(19) 5 3 ?
F7 Zr3 F7 86.1(19) 10_556 12_556 ?
F7 Zr3 F7 133.6(9) 5 12_556 ?
F7 Zr3 F7 76(3) 3 12_556 ?
F7 Zr3 F7 86.1(19) 10_556 8_556 ?
F7 Zr3 F7 76(3) 5 8_556 ?
F7 Zr3 F7 133.6(9) 3 8_556 ?
F7 Zr3 F7 86.1(19) 12_556 8_556 ?
F7 Zr3 F7 76(3) 10_556 . ?
F7 Zr3 F7 86.1(19) 5 . ?
F7 Zr3 F7 86.1(19) 3 . ?
F7 Zr3 F7 133.6(9) 12_556 . ?
F7 Zr3 F7 133.6(9) 8_556 . ?
F7 Zr3 F7 168.3(19) 10_556 7 ?
F7 Zr3 F7 43.6(7) 5 7 ?
F7 Zr3 F7 43.6(7) 3 7 ?
F7 Zr3 F7 102.4(12) 12_556 7 ?
F7 Zr3 F7 102.4(12) 8_556 7 ?
F7 Zr3 F7 92.3(15) . 7 ?
F7 Zr3 F7 43.6(7) 10_556 2 ?
F7 Zr3 F7 168.3(18) 5 2 ?
F7 Zr3 F7 102.4(12) 3 2 ?
F7 Zr3 F7 43.6(7) 12_556 2 ?
F7 Zr3 F7 92.3(15) 8_556 2 ?
F7 Zr3 F7 102.4(12) . 2 ?
F7 Zr3 F7 142.3(9) 7 2 ?
F7 Zr3 F7 43.6(7) 10_556 6 ?
F7 Zr3 F7 102.4(12) 5 6 ?
F7 Zr3 F7 168.3(18) 3 6 ?
F7 Zr3 F7 92.3(15) 12_556 6 ?
F7 Zr3 F7 43.6(7) 8_556 6 ?
F7 Zr3 F7 102.4(12) . 6 ?
F7 Zr3 F7 142.3(9) 7 6 ?
F7 Zr3 F7 68.1(17) 2 6 ?
F7 Zr3 F7 102.4(12) 10_556 9 ?
F7 Zr3 F7 43.6(7) 5 9 ?
F7 Zr3 F7 92.3(15) 3 9 ?
F7 Zr3 F7 168.3(18) 12_556 9 ?
F7 Zr3 F7 102.4(12) 8_556 9 ?
F7 Zr3 F7 43.6(7) . 9 ?
F7 Zr3 F7 68.1(17) 7 9 ?
F7 Zr3 F7 142.3(9) 2 9 ?
F7 Zr3 F7 99(2) 6 9 ?
F7 Zr3 F7 102.4(12) 10_556 11 ?
F7 Zr3 F7 92.3(15) 5 11 ?
F7 Zr3 F7 43.6(7) 3 11 ?
F7 Zr3 F7 102.4(12) 12_556 11 ?
F7 Zr3 F7 168.3(18) 8_556 11 ?
F7 Zr3 F7 43.6(7) . 11 ?
F7 Zr3 F7 68.1(17) 7 11 ?
F7 Zr3 F7 99(2) 2 11 ?
F7 Zr3 F7 142.3(9) 6 11 ?
F7 Zr3 F7 68.1(17) 9 11 ?
F7 Zr3 F7 92.3(15) 10_556 4 ?
F7 Zr3 F7 102.4(12) 5 4 ?
F7 Zr3 F7 102.4(12) 3 4 ?
F7 Zr3 F7 43.6(7) 12_556 4 ?
F7 Zr3 F7 43.6(7) 8_556 4 ?
F7 Zr3 F7 168.3(18) . 4 ?
F7 Zr3 F7 99(2) 7 4 ?
F7 Zr3 F7 68.1(17) 2 4 ?
F7 Zr3 F7 68.1(17) 6 4 ?
F7 Zr3 F7 142.3(9) 9 4 ?
F7 Zr3 F7 142.3(9) 11 4 ?
F6 K1 F6 52.2(12) 11_556 2_554 ?
F6 K1 F1 168.3(7) 11_556 10_556 ?
F6 K1 F1 117.7(7) 2_554 10_556 ?
F6 K1 F1 117.7(7) 11_556 . ?
F6 K1 F1 168.3(7) 2_554 . ?
F1 K1 F1 71.7(7) 10_556 . ?
F6 K1 F3 98.9(7) 11_556 2_554 ?
F6 K1 F3 77.0(7) 2_554 2_554 ?
F1 K1 F3 82.8(5) 10_556 2_554 ?
F1 K1 F3 112.3(6) . 2_554 ?
F6 K1 F3 77.0(7) 11_556 11_556 ?
F6 K1 F3 98.9(7) 2_554 11_556 ?
F1 K1 F3 112.3(6) 10_556 11_556 ?
F1 K1 F3 82.8(5) . 11_556 ?
F3 K1 F3 51.0(10) 2_554 11_556 ?
F6 K1 F2 86.2(9) 11_556 . ?
F6 K1 F2 113.9(9) 2_554 . ?
F1 K1 F2 94.2(7) 10_556 . ?
F1 K1 F2 56.4(7) . . ?
F3 K1 F2 168.6(8) 2_554 . ?
F3 K1 F2 121.3(10) 11_556 . ?
F6 K1 F2 113.9(9) 11_556 10_556 ?
F6 K1 F2 86.2(9) 2_554 10_556 ?
F1 K1 F2 56.4(7) 10_556 10_556 ?
F1 K1 F2 94.2(7) . 10_556 ?
F3 K1 F2 121.3(10) 2_554 10_556 ?
F3 K1 F2 168.6(8) 11_556 10_556 ?
F2 K1 F2 64.8(15) . 10_556 ?
F6 K1 F4 70.7(10) 11_556 . ?
F6 K1 F4 121.9(10) 2_554 . ?
F1 K1 F4 117.6(8) 10_556 . ?
F1 K1 F4 47.2(9) . . ?
F3 K1 F4 126.2(9) 2_554 . ?
F3 K1 F4 75.5(9) 11_556 . ?
F2 K1 F4 46.0(10) . . ?
F2 K1 F4 110.6(11) 10_556 . ?
F6 K1 F4 121.9(10) 11_556 1_554 ?
F6 K1 F4 70.7(10) 2_554 1_554 ?
F1 K1 F4 47.2(9) 10_556 1_554 ?
F1 K1 F4 117.6(8) . 1_554 ?
F3 K1 F4 75.5(9) 2_554 1_554 ?
F3 K1 F4 126.2(9) 11_556 1_554 ?
F2 K1 F4 110.6(11) . 1_554 ?
F2 K1 F4 46.0(10) 10_556 1_554 ?
F4 K1 F4 155.3(14) . 1_554 ?
F6 K1 Zr2 26.1(6) 11_556 7_666 ?
F6 K1 Zr2 26.1(6) 2_554 7_666 ?
F1 K1 Zr2 143.7(3) 10_556 7_666 ?
F1 K1 Zr2 143.7(3) . 7_666 ?
F3 K1 Zr2 86.3(4) 2_554 7_666 ?
F3 K1 Zr2 86.3(4) 11_556 7_666 ?
F2 K1 Zr2 102.2(6) . 7_666 ?
F2 K1 Zr2 102.2(6) 10_556 7_666 ?
F4 K1 Zr2 96.6(8) . 7_666 ?
F4 K1 Zr2 96.6(8) 1_554 7_666 ?
F6 K1 Ta2 26.1(6) 11_556 7_666 ?
F6 K1 Ta2 26.1(6) 2_554 7_666 ?
F1 K1 Ta2 143.7(3) 10_556 7_666 ?
F1 K1 Ta2 143.7(3) . 7_666 ?
F3 K1 Ta2 86.3(4) 2_554 7_666 ?
F3 K1 Ta2 86.3(4) 11_556 7_666 ?
F2 K1 Ta2 102.2(6) . 7_666 ?
F2 K1 Ta2 102.2(6) 10_556 7_666 ?
F4 K1 Ta2 96.6(8) . 7_666 ?
F4 K1 Ta2 96.6(8) 1_554 7_666 ?
Zr2 K1 Ta2 0.0 7_666 7_666 ?
F2 K2 F2 60.3(15) 10_556 . ?
F2 K2 F3 47.4(7) 10_556 10_556 ?
F2 K2 F3 85.0(8) . 10_556 ?
F2 K2 F3 85.0(8) 10_556 . ?
F2 K2 F3 47.4(7) . . ?
F3 K2 F3 71.7(9) 10_556 . ?
F2 K2 F2 90.7(6) 10_556 7_666 ?
F2 K2 F2 62.3(10) . 7_666 ?
F3 K2 F2 137.2(7) 10_556 7_666 ?
F3 K2 F2 100.3(8) . 7_666 ?
F2 K2 F2 62.3(10) 10_556 4_664 ?
F2 K2 F2 90.7(6) . 4_664 ?
F3 K2 F2 100.3(8) 10_556 4_664 ?
F3 K2 F2 137.2(7) . 4_664 ?
F2 K2 F2 56.6(14) 7_666 4_664 ?
F2 K2 F6 165.5(8) 10_556 5_665 ?
F2 K2 F6 112.0(9) . 5_665 ?
F3 K2 F6 146.9(7) 10_556 5_665 ?
F3 K2 F6 98.4(7) . 5_665 ?
F2 K2 F6 74.8(7) 7_666 5_665 ?
F2 K2 F6 107.4(8) 4_664 5_665 ?
F2 K2 F6 112.0(9) 10_556 8_666 ?
F2 K2 F6 165.5(8) . 8_666 ?
F3 K2 F6 98.4(7) 10_556 8_666 ?
F3 K2 F6 146.9(7) . 8_666 ?
F2 K2 F6 107.4(8) 7_666 8_666 ?
F2 K2 F6 74.8(7) 4_664 8_666 ?
F6 K2 F6 72.4(10) 5_665 8_666 ?
F2 K2 F4 104.5(8) 10_556 7_666 ?
F2 K2 F4 104.5(8) . 7_666 ?
F3 K2 F4 141.1(5) 10_556 7_666 ?
F3 K2 F4 141.1(5) . 7_666 ?
F2 K2 F4 43.2(8) 7_666 7_666 ?
F2 K2 F4 43.2(8) 4_664 7_666 ?
F6 K2 F4 64.2(7) 5_665 7_666 ?
F6 K2 F4 64.2(7) 8_666 7_666 ?
F2 K2 F6 144.0(7) 10_556 . ?
F2 K2 F6 105.8(8) . . ?
F3 K2 F6 101.7(6) 10_556 . ?
F3 K2 F6 65.0(6) . . ?
F2 K2 F6 112.9(8) 7_666 . ?
F2 K2 F6 153.5(8) 4_664 . ?
F6 K2 F6 47.5(9) 5_665 . ?
F6 K2 F6 87.4(9) 8_666 . ?
F4 K2 F6 111.3(7) 7_666 . ?
F2 K2 F6 105.8(8) 10_556 10_556 ?
F2 K2 F6 144.0(7) . 10_556 ?
F3 K2 F6 65.0(6) 10_556 10_556 ?
F3 K2 F6 101.7(6) . 10_556 ?
F2 K2 F6 153.5(8) 7_666 10_556 ?
F2 K2 F6 112.9(8) 4_664 10_556 ?
F6 K2 F6 87.4(9) 5_665 10_556 ?
F6 K2 F6 47.5(9) 8_666 10_556 ?
F4 K2 F6 111.3(8) 7_666 10_556 ?
F6 K2 F6 64.6(9) . 10_556 ?
F2 K2 Ta1 81.4(6) 10_556 7_666 ?
F2 K2 Ta1 81.4(6) . 7_666 ?
F3 K2 Ta1 126.3(4) 10_556 7_666 ?
F3 K2 Ta1 126.3(4) . 7_666 ?
F2 K2 Ta1 29.1(7) 7_666 7_666 ?
F2 K2 Ta1 29.1(7) 4_664 7_666 ?
F6 K2 Ta1 85.4(5) 5_665 7_666 ?
F6 K2 Ta1 85.4(5) 8_666 7_666 ?
F4 K2 Ta1 26.9(7) 7_666 7_666 ?
F6 K2 Ta1 132.0(5) . 7_666 ?
F6 K2 Ta1 132.0(5) 10_556 7_666 ?
F7 K3 F7 58(2) . 10_556 ?
F7 K3 F1 110.9(12) . . ?
F7 K3 F1 77.9(11) 10_556 . ?
F7 K3 F1 77.9(11) . 10_556 ?
F7 K3 F1 110.9(12) 10_556 10_556 ?
F1 K3 F1 71.1(7) . 10_556 ?
F7 K3 F1 91.3(12) . 6_554 ?
F7 K3 F1 118.5(12) 10_556 6_554 ?
F1 K3 F1 157.5(8) . 6_554 ?
F1 K3 F1 112.46(18) 10_556 6_554 ?
F7 K3 F1 118.5(12) . 9_556 ?
F7 K3 F1 91.3(12) 10_556 9_556 ?
F1 K3 F1 112.46(18) . 9_556 ?
F1 K3 F1 157.5(8) 10_556 9_556 ?
F1 K3 F1 55.6(7) 6_554 9_556 ?
F7 K3 F5 80.4(15) . 9_556 ?
F7 K3 F5 80.4(15) 10_556 9_556 ?
F1 K3 F5 144.1(4) . 9_556 ?
F1 K3 F5 144.1(4) 10_556 9_556 ?
F1 K3 F5 39.9(8) 6_554 9_556 ?
F1 K3 F5 39.9(8) 9_556 9_556 ?
F7 K3 F5 61.2(15) . 1_554 ?
F7 K3 F5 117.3(16) 10_556 1_554 ?
F1 K3 F5 110.1(11) . 1_554 ?
F1 K3 F5 39.1(11) 10_556 1_554 ?
F1 K3 F5 77.3(11) 6_554 1_554 ?
F1 K3 F5 132.6(11) 9_556 1_554 ?
F5 K3 F5 105.1(11) 9_556 1_554 ?
F7 K3 F5 117.3(16) . . ?
F7 K3 F5 61.2(16) 10_556 . ?
F1 K3 F5 39.1(11) . . ?
F1 K3 F5 110.1(11) 10_556 . ?
F1 K3 F5 132.6(11) 6_554 . ?
F1 K3 F5 77.3(11) 9_556 . ?
F5 K3 F5 105.1(11) 9_556 . ?
F5 K3 F5 149(2) 1_554 . ?
F7 K3 F3 114.5(12) . 10_556 ?
F7 K3 F3 162.0(11) 10_556 10_556 ?
F1 K3 F3 91.0(6) . 10_556 ?
F1 K3 F3 51.5(5) 10_556 10_556 ?
F1 K3 F3 76.4(6) 6_554 10_556 ?
F1 K3 F3 106.1(6) 9_556 10_556 ?
F5 K3 F3 115.9(10) 9_556 10_556 ?
F5 K3 F3 53.2(12) 1_554 10_556 ?
F5 K3 F3 117.5(13) . 10_556 ?
F7 K3 F3 162.0(11) . . ?
F7 K3 F3 114.5(12) 10_556 . ?
F1 K3 F3 51.5(5) . . ?
F1 K3 F3 91.0(6) 10_556 . ?
F1 K3 F3 106.1(6) 6_554 . ?
F1 K3 F3 76.4(6) 9_556 . ?
F5 K3 F3 115.9(10) 9_556 . ?
F5 K3 F3 117.5(13) 1_554 . ?
F5 K3 F3 53.2(12) . . ?
F3 K3 F3 66.8(9) 10_556 . ?
F7 K3 F7 28.4(12) . 9 ?
F7 K3 F7 69.5(13) 10_556 9 ?
F1 K3 F7 138.1(9) . 9 ?
F1 K3 F7 96.5(9) 10_556 9 ?
F1 K3 F7 64.3(8) 6_554 9 ?
F1 K3 F7 94.2(9) 9_556 9 ?
F5 K3 F7 54.4(12) 9_556 9 ?
F5 K3 F7 65.8(14) 1_554 9 ?
F5 K3 F7 129.5(14) . 9 ?
F3 K3 F7 112.7(10) 10_556 9 ?
F3 K3 F7 169.6(8) . 9 ?
Ta1 F1 K3 115.1(7) . . ?
Ta1 F1 K1 108.9(6) . . ?
K3 F1 K1 108.5(6) . . ?
Ta1 F1 K3 109.5(7) . 2 ?
K3 F1 K3 109.6(8) . 2 ?
K1 F1 K3 104.6(6) . 2 ?
Ta1 F2 K1 105.4(12) . . ?
Ta1 F2 K2 113.1(10) . . ?
K1 F2 K2 117.1(14) . . ?
Ta1 F2 K2 104.4(15) . 7_666 ?
K1 F2 K2 97.2(7) . 7_666 ?
K2 F2 K2 117.7(10) . 7_666 ?
Ta1 F3 K1 112.0(11) . 9_556 ?
Ta1 F3 K2 119.7(8) . . ?
K1 F3 K2 111.6(7) 9_556 . ?
Ta1 F3 K3 103.7(8) . . ?
K1 F3 K3 96.1(5) 9_556 . ?
K2 F3 K3 110.8(8) . . ?
Ta1 F4 K1 101.4(8) . . ?
Ta1 F4 K1 101.4(8) . 1_556 ?
K1 F4 K1 155.3(14) . 1_556 ?
Ta1 F4 K2 105.7(14) . 7_666 ?
K1 F4 K2 91.3(8) . 7_666 ?
K1 F4 K2 91.3(8) 1_556 7_666 ?
Ta1 F5 K3 101(2) . 2 ?
Ta1 F5 K3 98.9(12) . 1_556 ?
K3 F5 K3 100.7(11) 2 1_556 ?
Ta1 F5 K3 98.9(12) . . ?
K3 F5 K3 100.7(11) 2 . ?
K3 F5 K3 149(2) 1_556 . ?
Ta2 F6 K1 116.2(12) . 9_556 ?
Ta2 F6 K2 117.1(11) . 3_655 ?
K1 F6 K2 101.7(8) 9_556 3_655 ?
Ta2 F6 K2 104.4(10) . . ?
K1 F6 K2 105.6(8) 9_556 . ?
K2 F6 K2 111.5(8) 3_655 . ?
F7 F7 F7 107(3) 9 11 ?
F7 F7 Zr3 82.1(18) 9 . ?
F7 F7 Zr3 82.1(18) 11 . ?
F7 F7 Zr3 54(2) 9 7 ?
F7 F7 Zr3 54(2) 11 7 ?
Zr3 F7 Zr3 87.7(15) . 7 ?
F7 F7 K3 107(3) 9 . ?
F7 F7 K3 145(3) 11 . ?
Zr3 F7 K3 110(2) . . ?
Zr3 F7 K3 153(2) 7 . ?
F7 F7 K3 124(4) 9 2_554 ?
F7 F7 K3 45(2) 11 2_554 ?
Zr3 F7 K3 123.7(17) . 2_554 ?
Zr3 F7 K3 76.5(12) 7 2_554 ?
K3 F7 K3 107.6(15) . 2_554 ?

_refine_diff_density_max         2.423
_refine_diff_density_min         -2.832
_refine_diff_density_rms         0.433

