#------------------------------------------------------------------------------
#$Date: 2019-08-31 03:03:39 +0300 (Sat, 31 Aug 2019) $
#$Revision: 217884 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/40/7124092.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_7124092
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            'C20 H80 Cu7 N20 O52 Ta12'
_chemical_formula_weight         4049.22
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2019-07-18 deposited with the CCDC.    2019-08-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 129.823(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   27.114(5)
_cell_length_b                   27.532(5)
_cell_length_c                   18.723(4)
_cell_measurement_reflns_used    4132
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.93
_cell_measurement_theta_min      2.45
_cell_volume                     10735(4)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.991
_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  0.0509
_diffrn_reflns_av_unetI/netI     0.0743
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            23018
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.006
_diffrn_reflns_theta_min         2.048
_exptl_absorpt_coefficient_mu    13.600
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6274
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    2.456
_exptl_crystal_description       block
_exptl_crystal_F_000             7020
_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         1.989
_refine_diff_density_min         -2.910
_refine_diff_density_rms         0.263
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     508
_refine_ls_number_reflns         9596
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.0786
_refine_ls_R_factor_gt           0.0430
_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)+(0.0423P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0932
_refine_ls_wR_factor_ref         0.1022
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6335
_reflns_number_total             9596
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9cc05884b2.cif
_cod_data_source_block           a_CCDC3
_cod_original_cell_volume        10735(3)
_cod_database_code               7124092
_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'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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 0.24633(3) 0.18999(2) 0.90806(3) 0.02243(13) Uani 1 1 d . . .
Ta2 Ta 0.16014(3) 0.13178(2) 0.70662(4) 0.02560(14) Uani 1 1 d . . .
Ta3 Ta 0.24239(3) 0.18391(2) 0.65149(4) 0.02924(15) Uani 1 1 d . . .
Ta4 Ta 0.32110(2) 0.12530(2) 0.85344(4) 0.02404(14) Uani 1 1 d . . .
Ta5 Ta 0.33201(2) 0.24506(2) 0.85148(4) 0.02292(13) Uani 1 1 d . . .
Ta6 Ta 0.16680(3) 0.25264(2) 0.70125(4) 0.02442(13) Uani 1 1 d . . .
Cu1 Cu 0.25533(10) 0.30122(6) 0.89411(14) 0.0501(5) Uani 1 1 d . . .
Cu2 Cu 0.27183(12) 0.5000 0.23001(16) 0.0361(6) Uani 1 2 d S T P
Cu3 Cu 0.0000 0.32202(9) 0.0000 0.0453(6) Uani 1 2 d S T P
Cu4 Cu 0.22813(12) 0.16760(6) 0.44400(14) 0.0601(6) Uani 1 1 d . . .
Cu5 Cu 0.0000 0.20289(8) 0.5000 0.0401(6) Uani 1 2 d S T P
O1 O 0.1888(4) 0.2494(2) 0.8293(6) 0.0233(18) Uani 1 1 d . . .
O2 O 0.3119(4) 0.2435(3) 0.9418(5) 0.0242(19) Uani 1 1 d . . .
O3 O 0.2452(4) 0.1905(2) 0.7801(5) 0.0187(17) Uani 1 1 d . . .
O4 O 0.3098(4) 0.1413(3) 0.9465(5) 0.0266(19) Uani 1 1 d . . .
O5 O 0.2461(5) 0.1934(3) 1.0042(6) 0.033(2) Uani 1 1 d . . .
O6 O 0.1730(4) 0.1402(3) 0.6144(5) 0.032(2) Uani 1 1 d . . .
O7 O 0.2535(4) 0.2898(3) 0.7875(5) 0.0222(18) Uani 1 1 d . . .
O8 O 0.1833(4) 0.2412(3) 0.6161(5) 0.0273(19) Uani 1 1 d . . .
O9 O 0.1144(4) 0.1960(3) 0.6620(6) 0.031(2) Uani 1 1 d . . .
O10 O 0.3066(4) 0.1342(3) 0.7365(6) 0.033(2) Uani 1 1 d . . .
O11 O 0.2375(4) 0.0912(3) 0.7818(6) 0.0271(19) Uani 1 1 d . . .
O12 O 0.1747(4) 0.1484(3) 0.8232(6) 0.030(2) Uani 1 1 d . . .
O13 O 0.3784(4) 0.0770(3) 0.9090(6) 0.034(2) Uani 1 1 d . . .
O14 O 0.3776(4) 0.1839(3) 0.9025(6) 0.030(2) Uani 1 1 d . . .
O15 O 0.1103(4) 0.3023(3) 0.6471(7) 0.042(2) Uani 1 1 d . . .
O16 O 0.3121(4) 0.2346(3) 0.7337(6) 0.033(2) Uani 1 1 d . . .
O17 O 0.3954(4) 0.2889(3) 0.9074(6) 0.034(2) Uani 1 1 d . . .
O18 O 0.0953(4) 0.0894(3) 0.6510(6) 0.038(2) Uani 1 1 d . . .
O19 O 0.2393(5) 0.1820(3) 0.5513(6) 0.043(3) Uani 1 1 d . . .
O23 O 0.3231(5) 0.2064(3) 0.5093(7) 0.052(3) Uani 1 1 d . . .
N14 N 0.3400(9) 0.5000 0.2187(12) 0.047(5) Uani 1 2 d S T P
H14A H 0.3649 0.4735 0.2474 0.056 Uiso 0.5 1 d R U P
H14B H 0.3649 0.5264 0.2474 0.056 Uiso 0.5 1 d R U P
O24 O 0.1673(5) 0.2249(3) 0.3732(7) 0.054(3) Uani 1 1 d . . .
N12 N 0.0090(6) 0.2736(4) 0.0886(9) 0.052(3) Uani 1 1 d . . .
H12C H 0.0394 0.2514 0.1065 0.062 Uiso 1 1 d R U .
H12D H -0.0284 0.2582 0.0620 0.062 Uiso 1 1 d R U .
O1W O 0.3991(5) 0.2446(4) 1.1376(8) 0.063(3) Uani 1 1 d . . .
N11 N 0.3265(6) 0.3527(4) 0.9530(8) 0.043(3) Uani 1 1 d . . .
H11C H 0.3480 0.3493 0.9315 0.051 Uiso 1 1 d R U .
H11D H 0.3543 0.3490 1.0151 0.051 Uiso 1 1 d R U .
N10 N 0.1993(7) 0.3625(4) 0.8324(9) 0.050(3) Uani 1 1 d . . .
H10C H 0.1775 0.3671 0.8531 0.060 Uiso 1 1 d R U .
H10D H 0.1705 0.3578 0.7705 0.060 Uiso 1 1 d R U .
N9 N 0.0194(6) 0.2527(5) 0.4422(8) 0.057(4) Uani 1 1 d . . .
H9C H 0.0572 0.2673 0.4866 0.069 Uiso 1 1 d R U .
H9D H -0.0116 0.2755 0.4131 0.069 Uiso 1 1 d R U .
N8 N 0.2108(9) 0.5000 0.0899(12) 0.051(5) Uani 1 2 d S T P
H8C H 0.1855 0.5264 0.0687 0.061 Uiso 0.5 1 d R U P
H8D H 0.1855 0.4735 0.0687 0.061 Uiso 0.5 1 d R U P
N7 N 0.0246(6) 0.1551(4) 0.4471(8) 0.046(3) Uani 1 1 d . . .
H7C H -0.0089 0.1356 0.4061 0.055 Uiso 1 1 d R U .
H7D H 0.0574 0.1365 0.4929 0.055 Uiso 1 1 d R U .
N6 N 0.2052(9) 0.5000 0.2456(12) 0.046(5) Uani 1 2 d S T P
H6C H 0.1802 0.4735 0.2178 0.055 Uiso 0.5 1 d R U P
H6D H 0.1802 0.5265 0.2178 0.055 Uiso 0.5 1 d R U P
N5 N 0.0023(7) 0.3725(5) 0.0794(10) 0.071(5) Uani 1 1 d . . .
H5C H -0.0285 0.3949 0.0436 0.085 Uiso 1 1 d R U .
H5D H 0.0407 0.3875 0.1156 0.085 Uiso 1 1 d R U .
N4 N 0.3368(9) 0.5000 0.3710(12) 0.058(5) Uani 1 2 d S T P
H4C H 0.3700 0.5196 0.3909 0.069 Uiso 0.5 1 d R U P
H4D H 0.3519 0.4698 0.3923 0.069 Uiso 0.5 1 d R U P
C12 C 0.0272(9) 0.3033(7) 0.1696(11) 0.073(6) Uani 1 1 d . . .
H12A H 0.0719 0.3114 0.2078 0.087 Uiso 1 1 d R U .
H12B H 0.0207 0.2852 0.2068 0.087 Uiso 1 1 d R U .
N3 N 0.2205(9) 0.1501(6) 0.3377(12) 0.094(5) Uani 1 1 d . U .
H3C H 0.2382 0.1737 0.3271 0.112 Uiso 1 1 d R U .
H3D H 0.1785 0.1482 0.2877 0.112 Uiso 1 1 d R U .
C11 C 0.2361(17) 0.5000 0.346(2) 0.100(11) Uani 1 2 d S T P
H11A H 0.2355 0.4676 0.3642 0.120 Uiso 0.5 1 d R U P
H11B H 0.2116 0.5204 0.3546 0.120 Uiso 0.5 1 d R U P
N2 N 0.2393(9) 0.0985(6) 0.4661(13) 0.102(6) Uani 1 1 d . U .
H2C H 0.2082 0.0875 0.4664 0.122 Uiso 1 1 d R U .
H2D H 0.2773 0.0933 0.5229 0.122 Uiso 1 1 d R U .
C10 C 0.0417(12) 0.1808(8) 0.3996(16) 0.098(7) Uani 1 1 d . U .
H10A H 0.0265 0.1633 0.3446 0.118 Uiso 1 1 d R U .
H10B H 0.0878 0.1811 0.4401 0.118 Uiso 1 1 d R U .
C9 C 0.0215(11) 0.2296(7) 0.3749(14) 0.086(7) Uani 1 1 d . . .
H9A H 0.0498 0.2473 0.3702 0.103 Uiso 1 1 d R U .
H9B H -0.0205 0.2298 0.3147 0.103 Uiso 1 1 d R U .
C8 C -0.0078(12) 0.3468(9) 0.1379(15) 0.098(7) Uani 1 1 d . . .
H8A H -0.0525 0.3390 0.1016 0.118 Uiso 1 1 d R U .
H8B H 0.0048 0.3668 0.1892 0.118 Uiso 1 1 d R U .
C7 C 0.245(2) 0.5000 0.056(3) 0.142(14) Uani 1 2 d S TU P
H7A H 0.2312 0.5280 0.0168 0.171 Uiso 0.5 1 d R U P
H7B H 0.2312 0.4720 0.0168 0.171 Uiso 0.5 1 d R U P
C6 C 0.2944(12) 0.4035(8) 0.9248(17) 0.105(7) Uani 1 1 d . U .
H6A H 0.3194 0.4259 0.9199 0.126 Uiso 1 1 d R U .
H6B H 0.2955 0.4147 0.9743 0.126 Uiso 1 1 d R U .
C5 C 0.2360(12) 0.4052(8) 0.8531(17) 0.103(7) Uani 1 1 d . U .
H5A H 0.2150 0.4328 0.8547 0.124 Uiso 1 1 d R U .
H5B H 0.2363 0.4100 0.8027 0.124 Uiso 1 1 d R U .
C4 C 0.2377(14) 0.0723(9) 0.3983(19) 0.131(8) Uani 1 1 d . U .
H4A H 0.1965 0.0570 0.3548 0.157 Uiso 1 1 d R U .
H4B H 0.2699 0.0473 0.4290 0.157 Uiso 1 1 d R U .
C2 C 0.311(2) 0.5000 0.119(3) 0.132(13) Uani 1 2 d S TU P
H2A H 0.3264 0.4719 0.1082 0.159 Uiso 0.5 1 d R U P
H2B H 0.3264 0.5282 0.1082 0.159 Uiso 0.5 1 d R U P
C1 C 0.2476(18) 0.1046(12) 0.346(2) 0.181(11) Uani 1 1 d . U .
H1A H 0.2929 0.1092 0.3812 0.218 Uiso 1 1 d R U .
H1B H 0.2301 0.0911 0.2864 0.218 Uiso 1 1 d R U .
O2W O 0.3695(8) 0.0853(5) 0.6875(11) 0.108(5) Uani 1 1 d . . .
O3W O 0.3709(8) 0.0892(5) 1.1067(10) 0.111(5) Uani 1 1 d . . .
O4W O 0.4186(8) 0.1368(5) 0.6043(11) 0.112(5) Uani 1 1 d . . .
C3 C 0.3038(18) 0.5179(11) 0.406(3) 0.072(12) Uiso 0.5 1 d . . P
H3A H 0.3041 0.5528 0.4066 0.087 Uiso 0.5 1 d R U P
H3B H 0.3263 0.5068 0.4685 0.087 Uiso 0.5 1 d R U P
O5W O 0.5500(10) 0.1615(6) 0.7317(14) 0.150(7) Uiso 1 1 d . . .
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'
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
O5 Ta1 O12 102.1(4) . .
O5 Ta1 O4 103.7(3) . .
O12 Ta1 O4 94.7(3) . .
O5 Ta1 O2 102.1(3) . .
O12 Ta1 O2 153.7(3) . .
O4 Ta1 O2 89.7(3) . .
O5 Ta1 O1 100.7(3) . .
O12 Ta1 O1 88.9(3) . .
O4 Ta1 O1 154.0(3) . .
O2 Ta1 O1 76.4(3) . .
O5 Ta1 O3 176.6(3) . .
O12 Ta1 O3 79.3(3) . .
O4 Ta1 O3 79.1(3) . .
O2 Ta1 O3 76.0(3) . .
O1 Ta1 O3 76.2(3) . .
O5 Ta1 Cu1 94.8(2) . .
O12 Ta1 Cu1 128.0(2) . .
O4 Ta1 Cu1 128.4(2) . .
O2 Ta1 Cu1 39.1(2) . .
O1 Ta1 Cu1 39.4(2) . .
O3 Ta1 Cu1 81.96(17) . .
O5 Ta1 Ta2 135.2(3) . .
O12 Ta1 Ta2 33.2(2) . .
O4 Ta1 Ta2 84.2(2) . .
O2 Ta1 Ta2 122.3(2) . .
O1 Ta1 Ta2 84.9(2) . .
O3 Ta1 Ta2 46.39(18) . .
Cu1 Ta1 Ta2 114.76(4) . .
O5 Ta1 Ta4 136.7(3) . .
O12 Ta1 Ta4 85.3(2) . .
O4 Ta1 Ta4 33.1(2) . .
O2 Ta1 Ta4 84.3(2) . .
O1 Ta1 Ta4 122.2(2) . .
O3 Ta1 Ta4 46.17(16) . .
Cu1 Ta1 Ta4 114.12(4) . .
Ta2 Ta1 Ta4 60.88(2) . .
O18 Ta2 O11 104.3(3) . .
O18 Ta2 O6 103.0(4) . .
O11 Ta2 O6 89.3(3) . .
O18 Ta2 O12 102.6(4) . .
O11 Ta2 O12 88.5(3) . .
O6 Ta2 O12 154.1(3) . .
O18 Ta2 O9 102.6(3) . .
O11 Ta2 O9 153.0(3) . .
O6 Ta2 O9 86.6(3) . .
O12 Ta2 O9 83.7(3) . .
O18 Ta2 O3 178.4(3) . .
O11 Ta2 O3 77.2(3) . .
O6 Ta2 O3 77.3(3) . .
O12 Ta2 O3 77.0(3) . .
O9 Ta2 O3 75.9(3) . .
O18 Ta2 Ta1 133.9(3) . .
O11 Ta2 Ta1 79.0(2) . .
O6 Ta2 Ta1 123.1(2) . .
O12 Ta2 Ta1 31.4(2) . .
O9 Ta2 Ta1 81.1(2) . .
O3 Ta2 Ta1 45.81(17) . .
O18 Ta2 Ta3 134.9(3) . .
O11 Ta2 Ta3 81.2(2) . .
O6 Ta2 Ta3 32.0(2) . .
O12 Ta2 Ta3 122.4(2) . .
O9 Ta2 Ta3 81.3(2) . .
O3 Ta2 Ta3 45.39(17) . .
Ta1 Ta2 Ta3 91.16(2) . .
O18 Ta2 Ta6 133.3(3) . .
O11 Ta2 Ta6 122.4(2) . .
O6 Ta2 Ta6 79.3(2) . .
O12 Ta2 Ta6 80.1(2) . .
O9 Ta2 Ta6 30.7(2) . .
O3 Ta2 Ta6 45.18(16) . .
Ta1 Ta2 Ta6 62.579(17) . .
Ta3 Ta2 Ta6 60.004(15) . .
O18 Ta2 Ta4 136.1(3) . .
O11 Ta2 Ta4 31.8(2) . .
O6 Ta2 Ta4 81.8(3) . .
O12 Ta2 Ta4 82.8(2) . .
O9 Ta2 Ta4 121.3(2) . .
O3 Ta2 Ta4 45.44(16) . .
Ta1 Ta2 Ta4 59.599(16) . .
Ta3 Ta2 Ta4 59.88(2) . .
Ta6 Ta2 Ta4 90.607(17) . .
O19 Ta3 O6 102.6(4) . .
O19 Ta3 O10 104.2(4) . .
O6 Ta3 O10 90.6(3) . .
O19 Ta3 O8 100.3(4) . .
O6 Ta3 O8 89.0(3) . .
O10 Ta3 O8 154.9(3) . .
O19 Ta3 O16 101.9(4) . .
O6 Ta3 O16 155.1(3) . .
O10 Ta3 O16 87.3(3) . .
O8 Ta3 O16 82.6(3) . .
O19 Ta3 O3 177.2(3) . .
O6 Ta3 O3 78.7(3) . .
O10 Ta3 O3 78.2(3) . .
O8 Ta3 O3 77.1(3) . .
O16 Ta3 O3 76.7(3) . .
O19 Ta3 Ta2 135.2(3) . .
O6 Ta3 Ta2 32.5(2) . .
O10 Ta3 Ta2 82.6(2) . .
O8 Ta3 Ta2 83.7(2) . .
O16 Ta3 Ta2 122.8(2) . .
O3 Ta3 Ta2 46.18(18) . .
O19 Ta3 Ta6 132.3(3) . .
O6 Ta3 Ta6 79.8(2) . .
O10 Ta3 Ta6 123.5(2) . .
O8 Ta3 Ta6 32.1(2) . .
O16 Ta3 Ta6 80.7(2) . .
O3 Ta3 Ta6 45.30(17) . .
Ta2 Ta3 Ta6 60.201(18) . .
O19 Ta3 Ta5 133.6(3) . .
O6 Ta3 Ta5 123.7(2) . .
O10 Ta3 Ta5 79.2(2) . .
O8 Ta3 Ta5 80.2(2) . .
O16 Ta3 Ta5 31.8(2) . .
O3 Ta3 Ta5 45.03(19) . .
Ta2 Ta3 Ta5 91.18(2) . .
Ta6 Ta3 Ta5 62.30(2) . .
O19 Ta3 Ta4 136.6(3) . .
O6 Ta3 Ta4 82.9(2) . .
O10 Ta3 Ta4 32.4(2) . .
O8 Ta3 Ta4 122.9(2) . .
O16 Ta3 Ta4 82.2(2) . .
O3 Ta3 Ta4 45.83(17) . .
Ta2 Ta3 Ta4 60.55(2) . .
Ta6 Ta3 Ta4 91.11(2) . .
Ta5 Ta3 Ta4 59.59(2) . .
O13 Ta4 O10 102.7(4) . .
O13 Ta4 O11 103.4(3) . .
O10 Ta4 O11 88.8(3) . .
O13 Ta4 O14 102.1(4) . .
O10 Ta4 O14 87.6(3) . .
O11 Ta4 O14 154.4(3) . .
O13 Ta4 O4 102.6(4) . .
O10 Ta4 O4 154.7(3) . .
O11 Ta4 O4 87.0(3) . .
O14 Ta4 O4 85.5(3) . .
O13 Ta4 O3 179.5(4) . .
O10 Ta4 O3 77.5(3) . .
O11 Ta4 O3 77.1(3) . .
O14 Ta4 O3 77.4(3) . .
O4 Ta4 O3 77.3(3) . .
O13 Ta4 Ta5 134.2(3) . .
O10 Ta4 Ta5 79.6(2) . .
O11 Ta4 Ta5 122.4(2) . .
O14 Ta4 Ta5 32.2(2) . .
O4 Ta4 Ta5 81.7(2) . .
O3 Ta4 Ta5 45.35(18) . .
O13 Ta4 Ta1 134.1(3) . .
O10 Ta4 Ta1 123.2(2) . .
O11 Ta4 Ta1 78.7(2) . .
O14 Ta4 Ta1 82.2(2) . .
O4 Ta4 Ta1 31.6(2) . .
O3 Ta4 Ta1 45.77(17) . .
Ta5 Ta4 Ta1 62.946(16) . .
O13 Ta4 Ta3 134.9(3) . .
O10 Ta4 Ta3 32.3(2) . .
O11 Ta4 Ta3 80.6(2) . .
O14 Ta4 Ta3 82.9(2) . .
O4 Ta4 Ta3 122.5(2) . .
O3 Ta4 Ta3 45.22(17) . .
Ta5 Ta4 Ta3 60.173(16) . .
Ta1 Ta4 Ta3 90.92(2) . .
O13 Ta4 Ta2 134.9(3) . .
O10 Ta4 Ta2 81.6(3) . .
O11 Ta4 Ta2 31.5(2) . .
O14 Ta4 Ta2 123.1(2) . .
O4 Ta4 Ta2 81.8(2) . .
O3 Ta4 Ta2 45.61(18) . .
Ta5 Ta4 Ta2 90.947(17) . .
Ta1 Ta4 Ta2 59.52(2) . .
Ta3 Ta4 Ta2 59.567(16) . .
O17 Ta5 O16 103.3(4) . .
O17 Ta5 O14 103.1(4) . .
O16 Ta5 O14 93.3(3) . .
O17 Ta5 O7 100.7(3) . .
O16 Ta5 O7 89.7(3) . .
O14 Ta5 O7 154.6(3) . .
O17 Ta5 O2 101.1(3) . .
O16 Ta5 O2 154.0(3) . .
O14 Ta5 O2 89.9(3) . .
O7 Ta5 O2 76.9(3) . .
O17 Ta5 O3 176.4(3) . .
O16 Ta5 O3 79.0(3) . .
O14 Ta5 O3 79.4(3) . .
O7 Ta5 O3 76.5(3) . .
O2 Ta5 O3 76.2(3) . .
O17 Ta5 Cu1 93.7(3) . .
O16 Ta5 Cu1 129.1(3) . .
O14 Ta5 Cu1 129.1(2) . .
O7 Ta5 Cu1 39.7(2) . .
O2 Ta5 Cu1 39.5(2) . .
O3 Ta5 Cu1 82.64(17) . .
O17 Ta5 Ta4 136.3(3) . .
O16 Ta5 Ta4 84.4(2) . .
O14 Ta5 Ta4 33.3(2) . .
O7 Ta5 Ta4 122.5(2) . .
O2 Ta5 Ta4 84.2(2) . .
O3 Ta5 Ta4 46.21(17) . .
Cu1 Ta5 Ta4 114.65(4) . .
O17 Ta5 Ta3 137.2(3) . .
O16 Ta5 Ta3 33.9(2) . .
O14 Ta5 Ta3 83.7(2) . .
O7 Ta5 Ta3 84.9(2) . .
O2 Ta5 Ta3 121.3(2) . .
O3 Ta5 Ta3 45.27(17) . .
Cu1 Ta5 Ta3 114.68(4) . .
Ta4 Ta5 Ta3 60.238(17) . .
O15 Ta6 O9 104.3(4) . .
O15 Ta6 O8 102.8(4) . .
O9 Ta6 O8 93.3(3) . .
O15 Ta6 O1 101.2(4) . .
O9 Ta6 O1 90.1(3) . .
O8 Ta6 O1 154.1(3) . .
O15 Ta6 O7 101.2(3) . .
O9 Ta6 O7 153.3(3) . .
O8 Ta6 O7 88.7(3) . .
O1 Ta6 O7 77.2(3) . .
O15 Ta6 O3 176.6(4) . .
O9 Ta6 O3 78.4(3) . .
O8 Ta6 O3 78.9(3) . .
O1 Ta6 O3 76.6(3) . .
O7 Ta6 O3 75.8(3) . .
O15 Ta6 Cu1 94.2(3) . .
O9 Ta6 Cu1 129.4(2) . .
O8 Ta6 Cu1 128.2(2) . .
O1 Ta6 Cu1 39.7(2) . .
O7 Ta6 Cu1 39.7(2) . .
O3 Ta6 Cu1 82.45(18) . .
O15 Ta6 Ta3 136.6(3) . .
O9 Ta6 Ta3 82.4(2) . .
O8 Ta6 Ta3 33.9(2) . .
O1 Ta6 Ta3 121.8(2) . .
O7 Ta6 Ta3 84.5(2) . .
O3 Ta6 Ta3 45.29(17) . .
Cu1 Ta6 Ta3 114.67(4) . .
O15 Ta6 Ta2 136.9(3) . .
O9 Ta6 Ta2 32.5(2) . .
O8 Ta6 Ta2 84.7(2) . .
O1 Ta6 Ta2 84.41(19) . .
O7 Ta6 Ta2 121.6(2) . .
O3 Ta6 Ta2 45.95(18) . .
Cu1 Ta6 Ta2 114.47(4) . .
Ta3 Ta6 Ta2 59.794(17) . .
O5 Cu1 O2 96.6(3) 7_557 .
O5 Cu1 O7 174.9(3) 7_557 .
O2 Cu1 O7 80.8(3) . .
O5 Cu1 O1 94.2(3) 7_557 .
O2 Cu1 O1 80.6(3) . .
O7 Cu1 O1 81.1(3) . .
O5 Cu1 N11 91.3(4) 7_557 .
O2 Cu1 N11 97.0(4) . .
O7 Cu1 N11 93.3(4) . .
O1 Cu1 N11 174.2(4) . .
O5 Cu1 N10 91.0(4) 7_557 .
O2 Cu1 N10 172.1(4) . .
O7 Cu1 N10 91.8(4) . .
O1 Cu1 N10 101.0(5) . .
N11 Cu1 N10 80.7(5) . .
O5 Cu1 Ta5 137.4(3) 7_557 .
O2 Cu1 Ta5 42.0(2) . .
O7 Cu1 Ta5 41.2(2) . .
O1 Cu1 Ta5 88.9(2) . .
N11 Cu1 Ta5 85.8(3) . .
N10 Cu1 Ta5 130.1(3) . .
O5 Cu1 Ta6 134.1(3) 7_557 .
O2 Cu1 Ta6 88.7(2) . .
O7 Cu1 Ta6 41.9(2) . .
O1 Cu1 Ta6 41.6(2) . .
N11 Cu1 Ta6 133.4(3) . .
N10 Cu1 Ta6 87.5(4) . .
Ta5 Cu1 Ta6 68.07(4) . .
O5 Cu1 Ta1 86.6(2) 7_557 .
O2 Cu1 Ta1 41.3(2) . .
O7 Cu1 Ta1 88.6(2) . .
O1 Cu1 Ta1 41.6(2) . .
N11 Cu1 Ta1 137.3(4) . .
N10 Cu1 Ta1 142.0(4) . .
Ta5 Cu1 Ta1 68.15(4) . .
Ta6 Cu1 Ta1 67.98(4) . .
N14 Cu2 N6 178.3(7) . .
N14 Cu2 N8 84.6(7) . .
N6 Cu2 N8 97.1(7) . .
N14 Cu2 N4 92.7(8) . .
N6 Cu2 N4 85.6(7) . .
N8 Cu2 N4 177.3(7) . .
N5 Cu3 N5 92.3(10) 2 .
N5 Cu3 N12 85.3(6) 2 2
N5 Cu3 N12 175.4(5) . 2
N5 Cu3 N12 175.4(5) 2 .
N5 Cu3 N12 85.3(6) . .
N12 Cu3 N12 97.3(7) 2 .
O19 Cu4 N3 176.7(6) . .
O19 Cu4 N2 94.8(6) . .
N3 Cu4 N2 82.7(7) . .
O19 Cu4 O24 92.4(4) . .
N3 Cu4 O24 90.8(6) . .
N2 Cu4 O24 148.4(7) . .
O19 Cu4 O23 88.5(4) . .
N3 Cu4 O23 90.4(6) . .
N2 Cu4 O23 112.2(6) . .
O24 Cu4 O23 98.7(4) . .
N7 Cu5 N7 97.8(7) . 2_556
N7 Cu5 N9 176.6(5) . 2_556
N7 Cu5 N9 84.1(5) 2_556 2_556
N7 Cu5 N9 84.1(5) . .
N7 Cu5 N9 176.6(5) 2_556 .
N9 Cu5 N9 94.2(8) 2_556 .
Cu1 O1 Ta6 98.7(3) . .
Cu1 O1 Ta1 99.0(4) . .
Ta6 O1 Ta1 112.6(3) . .
Cu1 O2 Ta1 99.7(4) . .
Cu1 O2 Ta5 98.4(3) . .
Ta1 O2 Ta5 112.7(3) . .
Ta5 O3 Ta3 89.7(2) . .
Ta5 O3 Ta6 93.7(2) . .
Ta3 O3 Ta6 89.4(2) . .
Ta5 O3 Ta1 93.9(3) . .
Ta3 O3 Ta1 175.2(3) . .
Ta6 O3 Ta1 93.4(2) . .
Ta5 O3 Ta4 88.4(3) . .
Ta3 O3 Ta4 88.9(2) . .
Ta6 O3 Ta4 177.3(4) . .
Ta1 O3 Ta4 88.1(2) . .
Ta5 O3 Ta2 176.8(3) . .
Ta3 O3 Ta2 88.4(2) . .
Ta6 O3 Ta2 88.9(3) . .
Ta1 O3 Ta2 87.8(2) . .
Ta4 O3 Ta2 88.9(2) . .
Ta1 O4 Ta4 115.3(4) . .
Ta1 O5 Cu1 178.4(5) . 7_557
Ta3 O6 Ta2 115.5(4) . .
Cu1 O7 Ta5 99.1(3) . .
Cu1 O7 Ta6 98.4(3) . .
Ta5 O7 Ta6 113.1(3) . .
Ta6 O8 Ta3 114.0(4) . .
Ta6 O9 Ta2 116.7(4) . .
Ta3 O10 Ta4 115.3(4) . .
Ta2 O11 Ta4 116.7(4) . .
Ta1 O12 Ta2 115.4(4) . .
Ta5 O14 Ta4 114.6(4) . .
Ta5 O16 Ta3 114.3(4) . .
Ta3 O19 Cu4 168.2(6) . .
C2 N14 Cu2 110.7(19) . .
C12 N12 Cu3 105.0(10) . .
C6 N11 Cu1 108.1(11) . .
C5 N10 Cu1 112.8(13) . .
C9 N9 Cu5 109.7(10) . .
C7 N8 Cu2 111(2) . .
C10 N7 Cu5 109.1(11) . .
C11 N6 Cu2 110.6(17) . .
C8 N5 Cu3 106.6(11) . .
C3 N4 C3 39(2) 6_565 .
C3 N4 Cu2 107.9(18) 6_565 .
C3 N4 Cu2 107.9(18) . .
C8 C12 N12 110.0(15) . .
C1 N3 Cu4 114.1(17) . .
N6 C11 C3 112(2) . .
N6 C11 C3 112(2) . 6_565
C3 C11 C3 39(3) . 6_565
C4 N2 Cu4 113.3(15) . .
C9 C10 N7 117.6(17) . .
C10 C9 N9 111.0(15) . .
C12 C8 N5 109.2(17) . .
C2 C7 N8 119(4) . .
C5 C6 N11 116(2) . .
C6 C5 N10 116(2) . .
N2 C4 C1 112(2) . .
C7 C2 N14 115(4) . .
N3 C1 C4 108(3) . .
C3 C3 N4 70.7(12) 6_565 .
C3 C3 C11 70.7(13) 6_565 .
N4 C3 C11 111(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ta1 O5 1.807(7) .
Ta1 O12 1.911(8) .
Ta1 O4 1.921(8) .
Ta1 O2 2.071(8) .
Ta1 O1 2.082(8) .
Ta1 O3 2.376(7) .
Ta1 Cu1 3.0965(19) .
Ta1 Ta2 3.3113(9) .
Ta1 Ta4 3.3141(8) .
Ta2 O18 1.785(8) .
Ta2 O11 1.963(8) .
Ta2 O6 1.981(8) .
Ta2 O12 2.006(8) .
Ta2 O9 2.009(8) .
Ta2 O3 2.399(8) .
Ta2 Ta3 3.3239(8) .
Ta2 Ta6 3.3376(9) .
Ta2 Ta4 3.3569(10) .
Ta3 O19 1.824(7) .
Ta3 O6 1.950(9) .
Ta3 O10 1.971(9) .
Ta3 O8 2.034(8) .
Ta3 O16 2.041(9) .
Ta3 O3 2.367(7) .
Ta3 Ta6 3.3310(8) .
Ta3 Ta5 3.3325(9) .
Ta3 Ta4 3.3347(9) .
Ta4 O13 1.788(8) .
Ta4 O10 1.976(8) .
Ta4 O11 1.980(8) .
Ta4 O14 1.998(8) .
Ta4 O4 2.001(7) .
Ta4 O3 2.392(7) .
Ta4 Ta5 3.3128(9) .
Ta5 O17 1.789(8) .
Ta5 O16 1.926(8) .
Ta5 O14 1.940(8) .
Ta5 O7 2.054(7) .
Ta5 O2 2.084(7) .
Ta5 O3 2.358(8) .
Ta5 Cu1 3.0784(19) .
Ta6 O15 1.804(8) .
Ta6 O9 1.910(8) .
Ta6 O8 1.937(7) .
Ta6 O1 2.070(7) .
Ta6 O7 2.079(8) .
Ta6 O3 2.368(7) .
Ta6 Cu1 3.080(2) .
Cu1 O5 1.934(7) 7_557
Cu1 O2 1.980(8) .
Cu1 O7 1.990(7) .
Cu1 O1 1.990(8) .
Cu1 N11 2.055(11) .
Cu1 N10 2.059(11) .
Cu2 N14 1.990(16) .
Cu2 N6 2.006(15) .
Cu2 N8 2.015(18) .
Cu2 N4 2.029(17) .
Cu3 N5 2.008(13) 2
Cu3 N5 2.008(13) .
Cu3 N12 2.018(12) 2
Cu3 N12 2.018(12) .
Cu4 O19 1.873(8) .
Cu4 N3 1.926(16) .
Cu4 N2 1.928(16) .
Cu4 O24 2.040(10) .
Cu4 O23 2.287(11) .
Cu5 N7 2.001(10) .
Cu5 N7 2.001(10) 2_556
Cu5 N9 2.015(12) 2_556
Cu5 N9 2.015(12) .
O5 Cu1 1.934(7) 7_557
N14 C2 1.49(4) .
N12 C12 1.501(19) .
N11 C6 1.55(2) .
N10 C5 1.43(2) .
N9 C9 1.445(19) .
N8 C7 1.41(4) .
N7 C10 1.43(2) .
N6 C11 1.49(3) .
N5 C8 1.47(2) .
N4 C3 1.49(4) 6_565
N4 C3 1.49(4) .
C12 C8 1.40(2) .
N3 C1 1.41(3) .
C11 C3 1.49(4) .
C11 C3 1.49(4) 6_565
N2 C4 1.44(3) .
C10 C9 1.41(2) .
C7 C2 1.38(5) .
C6 C5 1.26(3) .
C4 C1 1.47(4) .
C3 C3 0.99(6) 6_565
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 -0.031 0.000 -0.030 1727.6 105.9
2 -0.041 0.500 0.459 1727.7 105.9
