#------------------------------------------------------------------------------
#$Date: 2019-08-31 02:03:39 +0200 (Sat 31 de Aug de 2019) $
#$Revision: 217884 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/40/7124091.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7124091
loop_
_publ_author_name
'Li, Zhong'
'Zhang, Jing'
'Lin, Li-Dan'
'Liu, Jin-Hua'
'Li, Xin-Xiong'
'Zheng, Shou-Tian'
_publ_section_title
;
 Inorganic-Organic Hybrid High-dimensional Polyoxotantalates and Their
 Structural Transformations Triggered by Water
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC05884B
_journal_year                    2019
_chemical_formula_sum            'C16 H64 Cu5 N16 Na4 O68 Ta12'
_chemical_formula_weight         4149.89
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2019-07-11 deposited with the CCDC.    2019-08-30 downloaded from the CCDC.
;
_cell_angle_alpha                92.667(2)
_cell_angle_beta                 100.540(2)
_cell_angle_gamma                110.664(2)
_cell_formula_units_Z            1
_cell_length_a                   13.1771(15)
_cell_length_b                   14.1882(15)
_cell_length_c                   15.5444(17)
_cell_measurement_reflns_used    4993
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.06
_cell_measurement_theta_min      2.37
_cell_volume                     2653.8(5)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_av_unetI/netI     0.0503
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18608
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.130
_diffrn_reflns_theta_min         1.691
_exptl_absorpt_coefficient_mu    13.395
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5625
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    2.556
_exptl_crystal_description       block
_exptl_crystal_F_000             1817
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_platon_squeeze_details          ' ?'
_refine_diff_density_max         3.673
_refine_diff_density_min         -2.640
_refine_diff_density_rms         0.308
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         9320
_refine_ls_number_restraints     49
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0691
_refine_ls_R_factor_gt           0.0489
_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)+(0.0805P)²+7.8918P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1373
_refine_ls_wR_factor_ref         0.1463
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6749
_reflns_number_total             9320
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9cc05884b2.cif
_cod_data_source_block           a_CCDC2
_cod_database_code               7124091
_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.
;
_shelxl_version_number           2014-3
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Ta1 Ta 0.82871(4) 0.36328(4) 0.46135(3) 0.01662(15) Uani 1 1 d . . .
Ta2 Ta 0.55663(4) 0.27457(4) 0.44165(4) 0.02057(15) Uani 1 1 d . . .
Ta3 Ta 0.67667(4) 0.14408(4) 0.33952(4) 0.02322(16) Uani 1 1 d . . .
Ta4 Ta 0.66849(4) 0.47654(4) 0.34110(4) 0.01973(15) Uani 1 1 d . . .
Ta5 Ta 0.79046(4) 0.34145(4) 0.23547(4) 0.02223(16) Uani 1 1 d . . .
Ta6 Ta 0.51682(4) 0.25260(5) 0.22388(4) 0.02983(18) Uani 1 1 d . . .
Cu1 Cu 0.92036(15) 0.54179(16) 0.35582(14) 0.0411(5) Uani 1 1 d . . .
Cu2 Cu 0.5000 0.0000 0.5000 0.0285(6) Uani 1 2 d S . P
Cu3 Cu 0.5000 0.0000 0.0000 0.0421(7) Uani 1 2 d S . P
Cu4 Cu 0.5000 0.5000 0.0000 0.0599(9) Uani 1 2 d S . P
Na1 Na 0.7680(4) 0.5942(5) 0.6981(4) 0.0415(16) Uani 1 1 d . . .
Na2 Na 0.8921(4) 0.8001(5) 0.5956(4) 0.0437(16) Uani 1 1 d . . .
O18 O 0.8126(6) 0.4992(6) 0.4349(5) 0.0152(18) Uani 1 1 d . . .
O17 O 0.9039(6) 0.3972(6) 0.3547(5) 0.0161(18) Uani 1 1 d . . .
O16 O 0.6789(6) 0.3132(6) 0.3422(5) 0.0171(19) Uani 1 1 d . . .
O15 O 0.7816(6) 0.4813(7) 0.2645(6) 0.023(2) Uani 1 1 d . . .
O14 O 0.5809(7) 0.4214(7) 0.4268(6) 0.025(2) Uani 1 1 d . . .
O13 O 0.5817(7) 0.1475(7) 0.4225(6) 0.026(2) Uani 1 1 d . . .
O12 O 0.9488(6) 0.4070(6) 0.5517(6) 0.022(2) Uani 1 1 d . . .
O11 O 0.4686(7) 0.2452(7) 0.5193(6) 0.027(2) Uani 1 1 d . . .
O10 O 0.5485(7) 0.4011(7) 0.2423(6) 0.031(2) Uani 1 1 d . . .
O9 O 0.8063(7) 0.2222(6) 0.4349(6) 0.024(2) Uani 1 1 d . . .
O8 O 0.7774(7) 0.2074(7) 0.2575(6) 0.026(2) Uani 1 1 d . . .
O7 O 0.6767(8) 0.0180(7) 0.3386(7) 0.034(2) Uani 1 1 d . . .
O6 O 0.6708(7) 0.6034(7) 0.3397(7) 0.028(2) Uani 1 1 d . . .
O5 O 0.7070(7) 0.3328(7) 0.5216(6) 0.026(2) Uani 1 1 d . . .
O4 O 0.6441(7) 0.2973(8) 0.1596(7) 0.034(2) Uani 1 1 d . . .
O19 O 0.8832(7) 0.3702(8) 0.1597(6) 0.031(2) Uani 1 1 d . . .
O3 O 0.5504(7) 0.1292(7) 0.2425(7) 0.032(2) Uani 1 1 d . . .
O2 O 0.4510(7) 0.2370(7) 0.3281(7) 0.031(2) Uani 1 1 d . . .
O1 O 0.4009(8) 0.2109(9) 0.1335(7) 0.041(3) Uani 1 1 d . . .
N4 N 0.9244(9) 0.6879(8) 0.3455(9) 0.032(3) Uani 1 1 d . . .
H4C H 0.9402 0.7217 0.3997 0.038 Uiso 1 1 d R U .
H4D H 0.8580 0.6866 0.3166 0.038 Uiso 1 1 d R U .
N3 N 1.0154(9) 0.5752(10) 0.2619(8) 0.034(3) Uani 1 1 d . . .
H3C H 0.9915 0.5224 0.2193 0.041 Uiso 1 1 d R U .
H3D H 1.0867 0.5870 0.2867 0.041 Uiso 1 1 d R U .
N2 N 0.3526(9) 0.0176(10) 0.4674(10) 0.043(4) Uani 1 1 d . . .
H2C H 0.3627 0.0839 0.4735 0.051 Uiso 1 1 d R U .
H2D H 0.3077 -0.0142 0.5028 0.051 Uiso 1 1 d R U .
N1 N 0.4453(10) -0.0963(10) 0.3876(8) 0.038(3) Uani 1 1 d . . .
H1C H 0.4599 -0.1528 0.3964 0.046 Uiso 1 1 d R U .
H1D H 0.4786 -0.0668 0.3449 0.046 Uiso 1 1 d R U .
N11 N 0.5839(11) -0.0930(12) 0.0211(10) 0.056(4) Uani 1 1 d . . .
H11A H 0.5638 -0.1401 -0.0259 0.067 Uiso 1 1 d R U .
H11B H 0.5680 -0.1249 0.0684 0.067 Uiso 1 1 d R U .
N12 N 0.6446(11) 0.1082(10) 0.0553(10) 0.051(4) Uani 1 1 d . . .
H12A H 0.6367 0.1451 0.1005 0.061 Uiso 1 1 d R U .
H12B H 0.6693 0.1498 0.0155 0.061 Uiso 1 1 d R U .
C10 C 0.726(2) 0.057(2) 0.0860(18) 0.094(8) Uani 1 1 d . U .
H10A H 0.7255 0.0462 0.1464 0.112 Uiso 1 1 d R U .
H10B H 0.8000 0.1013 0.0834 0.112 Uiso 1 1 d R U .
C4 C 0.3238(13) -0.1199(16) 0.3617(12) 0.055(5) Uani 1 1 d . . .
H4A H 0.2863 -0.1683 0.3975 0.066 Uiso 1 1 d R U .
H4B H 0.2960 -0.1485 0.3010 0.066 Uiso 1 1 d R U .
C3 C 1.0073(17) 0.6678(18) 0.2251(16) 0.078(7) Uani 1 1 d . . .
H3A H 0.9376 0.6500 0.1841 0.094 Uiso 1 1 d R U .
H3B H 1.0660 0.6965 0.1945 0.094 Uiso 1 1 d R U .
C9 C 0.700(2) -0.0348(17) 0.0387(17) 0.090(8) Uani 1 1 d . . .
H9A H 0.7205 -0.0223 -0.0169 0.108 Uiso 1 1 d R U .
H9B H 0.7403 -0.0726 0.0680 0.108 Uiso 1 1 d R U .
C7 C 0.402(2) 0.641(2) 0.0311(17) 0.094(8) Uani 1 1 d D U .
H7A H 0.4422 0.6829 -0.0077 0.113 Uiso 1 1 d R U .
H7B H 0.3749 0.6798 0.0661 0.113 Uiso 1 1 d R U .
N6 N 0.625(3) 0.506(3) 0.084(2) 0.180(13) Uani 1 1 d . U .
H6A H 0.6054 0.4696 0.1284 0.215 Uiso 1 1 d R U .
H6B H 0.6682 0.5706 0.1066 0.215 Uiso 1 1 d R U .
C2 C 0.3028(14) -0.0285(16) 0.3769(15) 0.070(6) Uani 1 1 d . . .
H2A H 0.3361 0.0180 0.3381 0.084 Uiso 1 1 d R U .
H2B H 0.2245 -0.0421 0.3644 0.084 Uiso 1 1 d R U .
N5 N 0.481(2) 0.593(2) 0.089(2) 0.154(11) Uani 1 1 d D . .
H5A H 0.5464 0.6407 0.1174 0.185 Uiso 1 1 d R U .
H5B H 0.4462 0.5580 0.1288 0.185 Uiso 1 1 d R U .
C1 C 1.0128(16) 0.7390(13) 0.2953(15) 0.062(6) Uani 1 1 d . . .
H1A H 1.0847 0.7606 0.3338 0.074 Uiso 1 1 d R U .
H1B H 1.0023 0.7975 0.2728 0.074 Uiso 1 1 d R U .
O29 O 0.8907(7) 0.6287(8) 0.5950(7) 0.035(3) Uani 1 1 d . . .
O28 O 0.7431(7) 0.7635(7) 0.4721(7) 0.034(3) Uani 1 1 d . . .
O27 O 0.6188(8) 0.5437(10) 0.5829(8) 0.054(3) Uani 1 1 d . . .
O26 O 1.0238(8) 0.8409(8) 0.5036(7) 0.040(3) Uani 1 1 d . . .
O25 O 0.7701(8) 0.7706(9) 0.6950(8) 0.049(3) Uani 1 1 d . . .
O24 O 1.0330(8) 0.8407(9) 0.7352(8) 0.049(3) Uani 1 1 d . . .
O23 O 0.7394(9) 0.4102(9) 0.6934(8) 0.050(3) Uani 1 1 d . . .
O22 O 0.9278(9) 0.6700(11) 0.8139(9) 0.069(4) Uani 1 1 d . . .
O21 O 0.6395(13) 0.5525(13) 0.7966(11) 0.091(5) Uani 1 1 d . U .
O20 O 0.9519(16) 0.9907(15) 0.6132(13) 0.118(6) Uani 1 1 d . U .
O6W O 0.4962(8) 0.3210(8) 0.6890(7) 0.043(3) Uani 1 1 d . . .
O5W O 0.4316(11) -0.0521(10) 0.1487(8) 0.064(4) Uani 1 1 d . . .
O4W O 0.5663(15) -0.1553(11) 0.2186(9) 0.087(5) Uani 1 1 d . . .
O3W O 0.1797(13) 0.1318(12) 0.1281(11) 0.089(5) Uani 1 1 d . U .
O7W O 0.3497(17) 0.3357(16) 0.0270(14) 0.133(7) Uani 1 1 d . U .
C13 C 0.312(3) 0.551(2) -0.021(2) 0.133(11) Uani 1 1 d . U .
H13A H 0.2582 0.5712 -0.0589 0.159 Uiso 1 1 calc R U .
H13B H 0.2752 0.5049 0.0170 0.159 Uiso 1 1 calc R U .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O12 Ta1 O9 102.7(4) . .
O12 Ta1 O5 102.5(4) . .
O9 Ta1 O5 93.3(4) . .
O12 Ta1 O18 100.6(3) . .
O9 Ta1 O18 155.2(4) . .
O5 Ta1 O18 89.9(3) . .
O12 Ta1 O17 100.9(3) . .
O9 Ta1 O17 89.8(4) . .
O5 Ta1 O17 155.2(3) . .
O18 Ta1 O17 77.5(3) . .
O12 Ta1 O16 177.4(3) . .
O9 Ta1 O16 78.9(3) . .
O5 Ta1 O16 79.4(3) . .
O18 Ta1 O16 77.5(3) . .
O17 Ta1 O16 77.0(3) . .
O12 Ta1 Cu1 94.7(3) . .
O9 Ta1 Cu1 128.9(3) . .
O5 Ta1 Cu1 129.4(3) . .
O18 Ta1 Cu1 39.8(2) . .
O17 Ta1 Cu1 39.4(2) . .
O16 Ta1 Cu1 82.7(2) . .
O12 Ta1 Ta2 135.9(3) . .
O9 Ta1 Ta2 83.7(2) . .
O5 Ta1 Ta2 33.5(3) . .
O18 Ta1 Ta2 85.6(2) . .
O17 Ta1 Ta2 122.9(2) . .
O16 Ta1 Ta2 46.03(19) . .
Cu1 Ta1 Ta2 115.23(4) . .
O12 Ta1 Ta3 135.4(3) . .
O9 Ta1 Ta3 32.8(3) . .
O5 Ta1 Ta3 84.6(3) . .
O18 Ta1 Ta3 123.6(2) . .
O17 Ta1 Ta3 84.8(2) . .
O16 Ta1 Ta3 46.23(19) . .
Cu1 Ta1 Ta3 114.74(4) . .
Ta2 Ta1 Ta3 60.718(15) . .
O11 Ta2 O2 103.0(4) . .
O11 Ta2 O13 101.9(4) . .
O2 Ta2 O13 88.8(4) . .
O11 Ta2 O5 101.4(4) . .
O2 Ta2 O5 155.4(4) . .
O13 Ta2 O5 88.4(4) . .
O11 Ta2 O14 103.7(4) . .
O2 Ta2 O14 87.9(4) . .
O13 Ta2 O14 154.3(4) . .
O5 Ta2 O14 84.1(4) . .
O11 Ta2 O16 178.0(3) . .
O2 Ta2 O16 78.8(3) . .
O13 Ta2 O16 77.3(3) . .
O5 Ta2 O16 76.7(3) . .
O14 Ta2 O16 77.0(3) . .
O11 Ta2 Ta1 133.5(3) . .
O2 Ta2 Ta1 123.5(3) . .
O13 Ta2 Ta1 79.5(2) . .
O5 Ta2 Ta1 32.2(3) . .
O14 Ta2 Ta1 81.1(2) . .
O16 Ta2 Ta1 44.63(18) . .
O11 Ta2 Ta6 135.2(3) . .
O2 Ta2 Ta6 32.2(3) . .
O13 Ta2 Ta6 81.3(3) . .
O5 Ta2 Ta6 123.3(3) . .
O14 Ta2 Ta6 82.4(3) . .
O16 Ta2 Ta6 46.60(18) . .
Ta1 Ta2 Ta6 91.207(18) . .
O11 Ta2 Ta4 135.5(3) . .
O2 Ta2 Ta4 79.9(3) . .
O13 Ta2 Ta4 122.6(3) . .
O5 Ta2 Ta4 81.0(3) . .
O14 Ta2 Ta4 31.8(2) . .
O16 Ta2 Ta4 45.30(19) . .
Ta1 Ta2 Ta4 62.247(15) . .
Ta6 Ta2 Ta4 60.060(18) . .
O11 Ta2 Ta3 133.6(3) . .
O2 Ta2 Ta3 82.2(3) . .
O13 Ta2 Ta3 31.7(3) . .
O5 Ta2 Ta3 82.7(2) . .
O14 Ta2 Ta3 122.6(2) . .
O16 Ta2 Ta3 45.63(19) . .
Ta1 Ta2 Ta3 59.709(16) . .
Ta6 Ta2 Ta3 60.402(17) . .
Ta4 Ta2 Ta3 90.89(2) . .
O7 Ta3 O13 103.0(4) . .
O7 Ta3 O3 102.8(4) . .
O13 Ta3 O3 88.1(4) . .
O7 Ta3 O9 103.0(4) . .
O13 Ta3 O9 87.7(4) . .
O3 Ta3 O9 154.2(4) . .
O7 Ta3 O8 103.7(4) . .
O13 Ta3 O8 153.2(4) . .
O3 Ta3 O8 87.4(4) . .
O9 Ta3 O8 84.9(4) . .
O7 Ta3 O16 179.2(4) . .
O13 Ta3 O16 77.0(3) . .
O3 Ta3 O16 77.9(3) . .
O9 Ta3 O16 76.3(3) . .
O8 Ta3 O16 76.2(3) . .
O7 Ta3 Ta1 134.7(3) . .
O13 Ta3 Ta1 79.4(3) . .
O3 Ta3 Ta1 122.5(3) . .
O9 Ta3 Ta1 31.8(2) . .
O8 Ta3 Ta1 80.9(3) . .
O16 Ta3 Ta1 44.55(18) . .
O7 Ta3 Ta5 134.5(3) . .
O13 Ta3 Ta5 122.4(3) . .
O3 Ta3 Ta5 79.4(3) . .
O9 Ta3 Ta5 81.4(3) . .
O8 Ta3 Ta5 30.9(2) . .
O16 Ta3 Ta5 45.44(19) . .
Ta1 Ta3 Ta5 62.450(18) . .
O7 Ta3 Ta2 134.7(3) . .
O13 Ta3 Ta2 31.7(3) . .
O3 Ta3 Ta2 81.2(3) . .
O9 Ta3 Ta2 81.9(2) . .
O8 Ta3 Ta2 121.6(3) . .
O16 Ta3 Ta2 45.35(19) . .
Ta1 Ta3 Ta2 59.574(16) . .
Ta5 Ta3 Ta2 90.73(2) . .
O7 Ta3 Ta6 134.7(3) . .
O13 Ta3 Ta6 80.3(3) . .
O3 Ta3 Ta6 32.0(3) . .
O9 Ta3 Ta6 122.3(2) . .
O8 Ta3 Ta6 82.0(3) . .
O16 Ta3 Ta6 46.01(18) . .
Ta1 Ta3 Ta6 90.51(2) . .
Ta5 Ta3 Ta6 60.091(18) . .
Ta2 Ta3 Ta6 59.368(17) . .
O6 Ta4 O14 104.3(4) . .
O6 Ta4 O10 103.3(4) . .
O14 Ta4 O10 92.8(4) . .
O6 Ta4 O15 100.1(4) . .
O14 Ta4 O15 154.2(4) . .
O10 Ta4 O15 89.7(4) . .
O6 Ta4 O18 101.2(4) . .
O14 Ta4 O18 89.5(3) . .
O10 Ta4 O18 154.0(3) . .
O15 Ta4 O18 77.5(3) . .
O6 Ta4 O16 175.9(3) . .
O14 Ta4 O16 78.9(3) . .
O10 Ta4 O16 79.0(3) . .
O15 Ta4 O16 76.5(3) . .
O18 Ta4 O16 76.0(3) . .
O6 Ta4 Cu1 93.8(3) . .
O14 Ta4 Cu1 129.3(3) . .
O10 Ta4 Cu1 128.8(3) . .
O15 Ta4 Cu1 39.5(2) . .
O18 Ta4 Cu1 40.1(2) . .
O16 Ta4 Cu1 82.20(18) . .
O6 Ta4 Ta6 136.0(3) . .
O14 Ta4 Ta6 83.3(3) . .
O10 Ta4 Ta6 32.8(3) . .
O15 Ta4 Ta6 85.1(3) . .
O18 Ta4 Ta6 122.3(2) . .
O16 Ta4 Ta6 46.38(18) . .
Cu1 Ta4 Ta6 114.96(4) . .
O6 Ta4 Ta2 137.7(3) . .
O14 Ta4 Ta2 33.5(2) . .
O10 Ta4 Ta2 83.3(3) . .
O15 Ta4 Ta2 121.9(2) . .
O18 Ta4 Ta2 84.5(2) . .
O16 Ta4 Ta2 45.50(19) . .
Cu1 Ta4 Ta2 114.64(4) . .
Ta6 Ta4 Ta2 59.660(19) . .
O19 Ta5 O8 102.9(4) . .
O19 Ta5 O4 103.9(4) . .
O8 Ta5 O4 93.5(4) . .
O19 Ta5 O15 101.3(4) . .
O8 Ta5 O15 154.1(4) . .
O4 Ta5 O15 89.5(4) . .
O19 Ta5 O17 100.3(4) . .
O8 Ta5 O17 89.4(4) . .
O4 Ta5 O17 154.3(4) . .
O15 Ta5 O17 77.2(3) . .
O19 Ta5 O16 175.9(4) . .
O8 Ta5 O16 78.9(3) . .
O4 Ta5 O16 79.6(3) . .
O15 Ta5 O16 76.4(3) . .
O17 Ta5 O16 75.9(3) . .
O19 Ta5 Cu1 93.6(3) . .
O8 Ta5 Cu1 129.0(3) . .
O4 Ta5 Cu1 129.0(3) . .
O15 Ta5 Cu1 39.7(2) . .
O17 Ta5 Cu1 39.8(2) . .
O16 Ta5 Cu1 82.37(19) . .
O19 Ta5 Ta3 136.0(3) . .
O8 Ta5 Ta3 33.1(2) . .
O4 Ta5 Ta3 84.3(3) . .
O15 Ta5 Ta3 122.1(2) . .
O17 Ta5 Ta3 84.3(2) . .
O16 Ta5 Ta3 45.91(19) . .
Cu1 Ta5 Ta3 114.75(4) . .
O19 Ta5 Ta6 137.5(3) . .
O8 Ta5 Ta6 83.8(2) . .
O4 Ta5 Ta6 33.6(3) . .
O15 Ta5 Ta6 84.6(2) . .
O17 Ta5 Ta6 121.9(2) . .
O16 Ta5 Ta6 46.13(18) . .
Cu1 Ta5 Ta6 114.76(4) . .
Ta3 Ta5 Ta6 60.286(17) . .
O1 Ta6 O2 104.3(4) . .
O1 Ta6 O3 103.4(5) . .
O2 Ta6 O3 89.7(4) . .
O1 Ta6 O10 101.9(5) . .
O2 Ta6 O10 88.9(4) . .
O3 Ta6 O10 154.2(4) . .
O1 Ta6 O4 100.8(4) . .
O2 Ta6 O4 154.7(4) . .
O3 Ta6 O4 87.4(4) . .
O10 Ta6 O4 83.1(4) . .
O1 Ta6 O16 177.5(4) . .
O2 Ta6 O16 78.0(3) . .
O3 Ta6 O16 77.4(3) . .
O10 Ta6 O16 77.1(3) . .
O4 Ta6 O16 76.8(3) . .
O1 Ta6 Ta2 136.5(3) . .
O2 Ta6 Ta2 32.2(3) . .
O3 Ta6 Ta2 82.0(3) . .
O10 Ta6 Ta2 83.2(3) . .
O4 Ta6 Ta2 122.6(3) . .
O16 Ta6 Ta2 45.82(19) . .
O1 Ta6 Ta4 133.7(4) . .
O2 Ta6 Ta4 80.1(3) . .
O3 Ta6 Ta4 122.9(3) . .
O10 Ta6 Ta4 31.8(3) . .
O4 Ta6 Ta4 80.5(3) . .
O16 Ta6 Ta4 45.41(19) . .
Ta2 Ta6 Ta4 60.280(17) . .
O1 Ta6 Ta5 132.5(3) . .
O2 Ta6 Ta5 123.2(3) . .
O3 Ta6 Ta5 78.9(3) . .
O10 Ta6 Ta5 80.4(2) . .
O4 Ta6 Ta5 31.8(3) . .
O16 Ta6 Ta5 45.17(18) . .
Ta2 Ta6 Ta5 90.966(18) . .
Ta4 Ta6 Ta5 62.042(16) . .
O1 Ta6 Ta3 135.3(4) . .
O2 Ta6 Ta3 82.0(3) . .
O3 Ta6 Ta3 32.0(3) . .
O10 Ta6 Ta3 122.6(3) . .
O4 Ta6 Ta3 82.3(3) . .
O16 Ta6 Ta3 45.52(19) . .
Ta2 Ta6 Ta3 60.230(17) . .
Ta4 Ta6 Ta3 90.91(2) . .
Ta5 Ta6 Ta3 59.624(17) . .
O12 Cu1 O15 176.3(4) 2_766 .
O12 Cu1 O17 95.8(4) 2_766 .
O15 Cu1 O17 81.3(4) . .
O12 Cu1 O18 96.1(3) 2_766 .
O15 Cu1 O18 81.2(3) . .
O17 Cu1 O18 81.1(3) . .
O12 Cu1 N3 90.8(4) 2_766 .
O15 Cu1 N3 91.8(4) . .
O17 Cu1 N3 96.6(4) . .
O18 Cu1 N3 172.9(4) . .
O12 Cu1 N4 90.1(4) 2_766 .
O15 Cu1 N4 92.9(4) . .
O17 Cu1 N4 174.1(4) . .
O18 Cu1 N4 99.0(4) . .
N3 Cu1 N4 82.6(5) . .
O12 Cu1 Ta5 136.2(3) 2_766 .
O15 Cu1 Ta5 41.6(3) . .
O17 Cu1 Ta5 42.1(2) . .
O18 Cu1 Ta5 89.3(2) . .
N3 Cu1 Ta5 84.5(4) . .
N4 Cu1 Ta5 132.0(3) . .
O12 Cu1 Ta4 136.8(3) 2_766 .
O15 Cu1 Ta4 41.3(2) . .
O17 Cu1 Ta4 89.0(2) . .
O18 Cu1 Ta4 42.2(2) . .
N3 Cu1 Ta4 131.4(3) . .
N4 Cu1 Ta4 87.2(3) . .
Ta5 Cu1 Ta4 68.00(4) . .
O12 Cu1 Ta1 88.1(3) 2_766 .
O15 Cu1 Ta1 88.2(3) . .
O17 Cu1 Ta1 41.6(2) . .
O18 Cu1 Ta1 41.4(2) . .
N3 Cu1 Ta1 137.6(3) . .
N4 Cu1 Ta1 139.8(4) . .
Ta5 Cu1 Ta1 67.95(5) . .
Ta4 Cu1 Ta1 67.66(4) . .
N1 Cu2 N1 180.0 . 2_656
N1 Cu2 N2 84.7(5) . .
N1 Cu2 N2 95.3(5) 2_656 .
N1 Cu2 N2 95.3(5) . 2_656
N1 Cu2 N2 84.7(5) 2_656 2_656
N2 Cu2 N2 180.0 . 2_656
N12 Cu3 N12 180.0 2_655 .
N12 Cu3 N11 84.3(5) 2_655 2_655
N12 Cu3 N11 95.7(5) . 2_655
N12 Cu3 N11 95.7(5) 2_655 .
N12 Cu3 N11 84.3(5) . .
N11 Cu3 N11 180.0 2_655 .
N6 Cu4 N6 180.0 . 2_665
N6 Cu4 N5 94.9(12) . 2_665
N6 Cu4 N5 85.1(12) 2_665 2_665
N6 Cu4 N5 85.1(12) . .
N6 Cu4 N5 94.9(12) 2_665 .
N5 Cu4 N5 180.0 2_665 .
O27 Na1 O22 172.1(6) . .
O27 Na1 O29 89.7(4) . .
O22 Na1 O29 88.1(4) . .
O27 Na1 O21 88.2(5) . .
O22 Na1 O21 94.2(6) . .
O29 Na1 O21 177.3(5) . .
O27 Na1 O25 88.2(5) . .
O22 Na1 O25 84.2(5) . .
O29 Na1 O25 88.8(4) . .
O21 Na1 O25 92.9(5) . .
O27 Na1 O23 85.3(5) . .
O22 Na1 O23 102.4(5) . .
O29 Na1 O23 94.7(4) . .
O21 Na1 O23 83.4(5) . .
O25 Na1 O23 172.6(4) . .
O27 Na1 Na2 89.0(4) . .
O22 Na1 Na2 84.1(4) . .
O29 Na1 Na2 45.0(3) . .
O21 Na1 Na2 136.7(5) . .
O25 Na1 Na2 43.8(3) . .
O23 Na1 Na2 139.4(4) . .
O28 Na2 O25 91.9(4) . .
O28 Na2 O26 91.4(4) . .
O25 Na2 O26 175.6(5) . .
O28 Na2 O29 96.0(4) . .
O25 Na2 O29 91.7(4) . .
O26 Na2 O29 91.0(4) . .
O28 Na2 O24 173.3(4) . .
O25 Na2 O24 81.7(4) . .
O26 Na2 O24 94.9(4) . .
O29 Na2 O24 86.2(4) . .
O28 Na2 O20 98.0(6) . .
O25 Na2 O20 96.3(6) . .
O26 Na2 O20 80.3(6) . .
O29 Na2 O20 163.6(6) . .
O24 Na2 O20 80.8(6) . .
O28 Na2 Na1 96.2(3) . .
O25 Na2 Na1 46.7(3) . .
O26 Na2 Na1 135.8(3) . .
O29 Na2 Na1 45.0(3) . .
O24 Na2 Na1 80.9(4) . .
O20 Na2 Na1 140.7(5) . .
Cu1 O18 Ta1 98.8(3) . .
Cu1 O18 Ta4 97.7(4) . .
Ta1 O18 Ta4 111.5(4) . .
Cu1 O17 Ta1 98.9(3) . .
Cu1 O17 Ta5 98.1(3) . .
Ta1 O17 Ta5 111.9(3) . .
Ta1 O16 Ta5 94.3(3) . .
Ta1 O16 Ta4 94.0(3) . .
Ta5 O16 Ta4 92.9(3) . .
Ta1 O16 Ta2 89.3(3) . .
Ta5 O16 Ta2 175.7(4) . .
Ta4 O16 Ta2 89.2(2) . .
Ta1 O16 Ta3 89.2(3) . .
Ta5 O16 Ta3 88.6(2) . .
Ta4 O16 Ta3 176.3(3) . .
Ta2 O16 Ta3 89.0(3) . .
Ta1 O16 Ta6 176.2(4) . .
Ta5 O16 Ta6 88.7(3) . .
Ta4 O16 Ta6 88.2(2) . .
Ta2 O16 Ta6 87.6(2) . .
Ta3 O16 Ta6 88.5(3) . .
Cu1 O15 Ta4 99.2(4) . .
Cu1 O15 Ta5 98.7(4) . .
Ta4 O15 Ta5 113.0(4) . .
Ta4 O14 Ta2 114.6(4) . .
Ta2 O13 Ta3 116.6(5) . .
Ta1 O12 Cu1 177.2(5) . 2_766
Ta4 O10 Ta6 115.4(5) . .
Ta1 O9 Ta3 115.4(4) . .
Ta5 O8 Ta3 116.0(4) . .
Ta1 O5 Ta2 114.3(5) . .
Ta5 O4 Ta6 114.6(5) . .
Ta3 O3 Ta6 116.1(5) . .
Ta2 O2 Ta6 115.5(4) . .
C1 N4 Cu1 107.6(9) . .
C3 N3 Cu1 108.4(10) . .
C2 N2 Cu2 107.3(10) . .
C4 N1 Cu2 106.3(10) . .
C9 N11 Cu3 109.1(13) . .
C10 N12 Cu3 107.7(13) . .
C9 C10 N12 113(2) . .
C2 C4 N1 108.8(15) . .
C1 C3 N3 109.0(17) . .
C10 C9 N11 113(2) . .
C13 C7 N5 103(2) . .
C13 N6 Cu4 100.7(19) 2_665 .
C4 C2 N2 110.0(17) . .
C7 N5 Cu4 102.3(18) . .
C3 C1 N4 108.7(15) . .
Na1 O29 Na2 90.0(4) . .
Na2 O25 Na1 89.5(4) . .
C7 C13 N6 106(2) . 2_665
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ta1 O12 1.809(8) .
Ta1 O9 1.931(8) .
Ta1 O5 1.932(9) .
Ta1 O18 2.065(8) .
Ta1 O17 2.074(8) .
Ta1 O16 2.321(7) .
Ta1 Cu1 3.085(2) .
Ta1 Ta2 3.3029(7) .
Ta1 Ta3 3.3075(8) .
Ta2 O11 1.787(9) .
Ta2 O2 1.956(9) .
Ta2 O13 1.963(8) .
Ta2 O5 2.000(9) .
Ta2 O14 2.024(9) .
Ta2 O16 2.377(8) .
Ta2 Ta6 3.3118(9) .
Ta2 Ta4 3.3326(8) .
Ta2 Ta3 3.3410(7) .
Ta3 O7 1.788(9) .
Ta3 O13 1.965(8) .
Ta3 O3 1.972(9) .
Ta3 O9 1.982(9) .
Ta3 O8 2.020(9) .
Ta3 O16 2.389(8) .
Ta3 Ta5 3.3244(9) .
Ta3 Ta6 3.3467(8) .
Ta4 O6 1.790(9) .
Ta4 O14 1.935(9) .
Ta4 O10 1.942(9) .
Ta4 O15 2.056(8) .
Ta4 O18 2.085(8) .
Ta4 O16 2.369(8) .
Ta4 Cu1 3.0754(19) .
Ta4 Ta6 3.3253(8) .
Ta5 O19 1.807(9) .
Ta5 O8 1.901(10) .
Ta5 O4 1.936(9) .
Ta5 O15 2.062(9) .
Ta5 O17 2.076(8) .
Ta5 O16 2.369(8) .
Ta5 Cu1 3.067(2) .
Ta5 Ta6 3.3402(8) .
Ta6 O1 1.776(10) .
Ta6 O2 1.959(10) .
Ta6 O3 1.973(10) .
Ta6 O10 1.993(10) .
Ta6 O4 2.033(9) .
Ta6 O16 2.408(7) .
Cu1 O12 1.918(8) 2_766
Cu1 O15 1.981(9) .
Cu1 O17 1.984(8) .
Cu1 O18 1.999(8) .
Cu1 N3 2.059(12) .
Cu1 N4 2.069(11) .
Cu2 N1 2.015(12) .
Cu2 N1 2.015(12) 2_656
Cu2 N2 2.021(11) .
Cu2 N2 2.021(11) 2_656
Cu3 N12 1.985(13) 2_655
Cu3 N12 1.985(13) .
Cu3 N11 2.002(14) 2_655
Cu3 N11 2.002(14) .
Cu4 N6 1.88(3) .
Cu4 N6 1.88(3) 2_665
Cu4 N5 1.98(3) 2_665
Cu4 N5 1.98(3) .
Na1 O27 2.276(12) .
Na1 O22 2.380(13) .
Na1 O29 2.426(11) .
Na1 O21 2.426(18) .
Na1 O25 2.496(14) .
Na1 O23 2.499(14) .
Na1 Na2 3.430(10) .
Na2 O28 2.369(11) .
Na2 O25 2.376(13) .
Na2 O26 2.381(12) .
Na2 O29 2.425(12) .
Na2 O24 2.479(12) .
Na2 O20 2.52(2) .
O12 Cu1 1.918(8) 2_766
N4 C1 1.51(2) .
N3 C3 1.49(2) .
N2 C2 1.45(2) .
N1 C4 1.487(19) .
N11 C9 1.42(3) .
N12 C10 1.52(3) .
C10 C9 1.37(3) .
C4 C2 1.44(3) .
C3 C1 1.43(3) .
C7 C13 1.47(3) .
C7 N5 1.60(3) .
N6 C13 1.73(4) 2_665
C13 N6 1.73(4) 2_665
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 0.002 0.000 540.3 92.4
