#------------------------------------------------------------------------------
#$Date: 2021-09-06 12:46:18 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268613 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/87/7128719.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_7128719
loop_
_publ_author_name
'Lin, Yu-Diao'
'Ge, Rui'
'Tian, Chong-Bin'
'Sun, Cai'
'Sun, Yan-Qiong'
'Zeng, Qing-Xin'
'Li, Xin-Xiong'
'Zheng, Shou-Tian'
_publ_section_title
;
 3d-4f Heterometallic cluster incorporated polyoxoniobates with magnetic
 properties.
;
_journal_issue                   69
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              8624
_journal_page_last               8627
_journal_paper_doi               10.1039/d1cc03262c
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'Dy6 Mn2 Nb30 O109, Na6 O24, 8(O)'
_chemical_formula_sum            'Dy6 Mn2 Na6 Nb30 O148'
_chemical_formula_weight         6378.12
_space_group_crystal_system      trigonal
_space_group_IT_number           163
_space_group_name_Hall           '-P 3 2c'
_space_group_name_H-M_alt        'P -3 1 c'
_audit_creation_date             2021-06-03
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-06-07 deposited with the CCDC.	2021-08-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   19.0042(7)
_cell_length_b                   19.0042(7)
_cell_length_c                   28.9507(17)
_cell_measurement_reflns_used    97847
_cell_measurement_temperature    175
_cell_measurement_theta_max      25.008
_cell_measurement_theta_min      2.446
_cell_volume                     9055.0(7)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      175
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_av_unetI/netI     0.0179
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            93774
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.037
_diffrn_reflns_theta_min         2.143
_exptl_absorpt_coefficient_mu    4.502
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5374
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0828 before and 0.0550 after correction.
The Ratio of minimum to maximum transmission is 0.7211.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.339
_exptl_crystal_description       'hexagonal prism'
_exptl_crystal_F_000             5852
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_platon_squeeze_details          ' ?'
_refine_diff_density_max         2.567
_refine_diff_density_min         -0.785
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.824
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         5316
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.828
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0305
_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)+(0.0489P)²+87.9080P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0775
_refine_ls_wR_factor_ref         0.0811
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4763
_reflns_number_total             5316
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc03262c2.cif
_cod_data_source_block           1_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7128718--7128721.cif.'
_cod_original_cell_volume        9055.0(9)
_cod_database_code               7128719
_shelxl_version_number           2013-2
_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.
;
_olex2_refinement_description
;
1. Uiso/Uaniso restraints and constraints
Uanis(O3W) \\sim Ueq, Uanis(O6W) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.005
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'y, x, z-1/2'
'x-y, -y, z-1/2'
'-x, -x+y, z-1/2'
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
Dy1 Dy 0.55613(2) 0.21957(2) 0.32092(2) 0.01892(8) Uani 1 1 d . . . . .
Nb1 Nb 0.34270(3) 0.11159(3) 0.32180(2) 0.02537(13) Uani 1 1 d . . . . .
Nb2 Nb 0.44453(3) 0.30167(3) 0.27865(2) 0.01938(12) Uani 1 1 d . . . . .
Nb3 Nb 0.24370(3) 0.19923(3) 0.27790(2) 0.03090(14) Uani 1 1 d . . . . .
Nb4 Nb 0.76695(3) 0.44400(3) 0.49535(2) 0.03378(15) Uani 1 1 d . . . . .
Nb5 Nb 0.77269(3) 0.34233(4) 0.58726(2) 0.03315(14) Uani 1 1 d . . . . .
Mn1 Mn 0.6667 0.3333 0.41522(5) 0.0235(3) Uani 1 3 d S T P . .
Na1 Na 0.44105(14) -0.1179(3) 0.2500 0.0566(11) Uani 1 2 d S T P . .
Na2 Na 0.5518(3) -0.22408(13) 0.2500 0.0519(10) Uani 1 2 d S T P . .
O1 O 0.5137(3) 0.25687(14) 0.2500 0.0196(10) Uani 1 2 d S T P . .
O2 O 0.6667 0.3333 0.2948(2) 0.0175(12) Uani 1 3 d S T P . .
O3 O 0.5289(2) 0.3947(2) 0.29962(13) 0.0230(8) Uani 1 1 d . . . . .
O4 O 0.4363(2) 0.3278(2) 0.21274(13) 0.0214(8) Uani 1 1 d . . . . .
O5 O 0.5826(2) 0.3276(2) 0.37217(13) 0.0255(8) Uani 1 1 d . . . . .
O6 O 0.5064(2) 0.1399(2) 0.39108(13) 0.0286(9) Uani 1 1 d . . . . .
O7 O 0.7495(3) 0.3411(3) 0.45899(13) 0.0335(10) Uani 1 1 d . . . . .
O8 O 0.4346(2) 0.2282(2) 0.33012(13) 0.0237(8) Uani 1 1 d . . . . .
O9 O 0.3482(3) 0.17410(14) 0.2500 0.0249(12) Uani 1 2 d S T P . .
O10 O 0.6667 0.3333 0.5389(2) 0.0278(15) Uani 1 3 d S T P . .
O11 O 0.3478(2) 0.3023(2) 0.29599(14) 0.0275(9) Uani 1 1 d . . . . .
O12 O 0.3449(2) 0.0684(2) 0.37587(14) 0.0329(9) Uani 1 1 d . . . . .
O13 O 0.1815(3) 0.09074(16) 0.2500 0.0373(15) Uani 1 2 d S T P . .
O14 O 0.2646(2) 0.1479(2) 0.33198(15) 0.0341(10) Uani 1 1 d . . . . .
O15 O 0.7476(3) 0.4215(3) 0.61616(14) 0.0350(10) Uani 1 1 d . . . . .
O16 O 0.1699(3) 0.2212(3) 0.29985(18) 0.0482(13) Uani 1 1 d . . . . .
O17 O 0.2659(2) 0.0198(2) 0.28566(15) 0.0339(10) Uani 1 1 d . . . . .
O18 O 0.7370(3) 0.5006(3) 0.53838(14) 0.0397(11) Uani 1 1 d . . . . .
O19 O 0.8341(3) 0.4275(3) 0.53865(15) 0.0411(11) Uani 1 1 d . . . . .
O20 O 0.8522(3) 0.3483(3) 0.62114(16) 0.0497(12) Uani 1 1 d . . . . .
O21 O 0.8354(3) 0.5200(3) 0.45709(16) 0.0524(13) Uani 1 1 d . . . . .
O1W O 0.5556(2) -0.1104(2) 0.28884(14) 0.0305(9) Uani 1 1 d . . . . .
O2W O 0.6528(3) -0.2077(3) 0.3001(3) 0.075(2) Uani 1 1 d . . . . .
O3W O 0.4364(4) -0.0324(4) 0.3102(2) 0.0722(17) Uani 1 1 d . U . . .
O4W O 0.0000 0.0000 0.3817(3) 0.040(2) Uani 1 3 d S T P . .
O5W O 0.0916(4) -0.0210(3) 0.3296(3) 0.087(2) Uani 1 1 d . . . . .
O6W O 0.3315(3) -0.2337(4) 0.29093(19) 0.0680(17) Uani 1 1 d . 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'
Nb Nb -2.0727 0.6215 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 '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'
Mn Mn 0.3368 0.7283 '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
_geom_angle_publ_flag
Nb2 Dy1 Nb1 58.111(11) . . ?
Nb2 Dy1 Nb1 58.096(12) 6 . ?
Nb2 Dy1 Nb2 60.193(15) . 6 ?
Nb2 Dy1 Mn1 167.854(13) 6 . ?
Nb2 Dy1 Mn1 108.516(10) . . ?
Mn1 Dy1 Nb1 121.447(16) . . ?
O1 Dy1 Nb1 73.91(11) . . ?
O1 Dy1 Nb2 36.29(6) . 6 ?
O1 Dy1 Nb2 36.55(6) . . ?
O1 Dy1 Mn1 131.91(5) . . ?
O1 Dy1 O5 144.18(13) . 2_655 ?
O2 Dy1 Nb1 144.08(7) . . ?
O2 Dy1 Nb2 101.88(14) . 6 ?
O2 Dy1 Nb2 86.32(5) . . ?
O2 Dy1 Mn1 71.55(14) . . ?
O2 Dy1 O1 73.99(16) . . ?
O2 Dy1 O3 94.19(10) . 2_655 ?
O2 Dy1 O4 136.28(17) . 6 ?
O2 Dy1 O5 70.25(14) . 2_655 ?
O2 Dy1 O5 71.84(15) . . ?
O2 Dy1 O6 139.69(17) . . ?
O2 Dy1 O8 115.82(9) . . ?
O3 Dy1 Nb1 110.12(9) 2_655 . ?
O3 Dy1 Nb2 141.22(9) 2_655 . ?
O3 Dy1 Nb2 81.94(9) 2_655 6 ?
O3 Dy1 Mn1 108.35(9) 2_655 . ?
O3 Dy1 O1 106.64(9) 2_655 . ?
O3 Dy1 O4 79.31(12) 2_655 6 ?
O3 Dy1 O5 141.63(13) 2_655 . ?
O3 Dy1 O5 74.43(13) 2_655 2_655 ?
O3 Dy1 O6 87.34(13) 2_655 . ?
O3 Dy1 O8 144.09(12) 2_655 . ?
O4 Dy1 Nb1 34.94(8) 6 . ?
O4 Dy1 Nb2 74.04(8) 6 . ?
O4 Dy1 Nb2 34.54(9) 6 6 ?
O4 Dy1 Mn1 151.61(9) 6 . ?
O4 Dy1 O1 66.95(12) 6 . ?
O4 Dy1 O5 144.25(12) 6 2_655 ?
O4 Dy1 O6 83.62(13) 6 . ?
O4 Dy1 O8 65.50(12) 6 . ?
O5 Dy1 Nb1 100.63(9) . . ?
O5 Dy1 Nb1 140.58(9) 2_655 . ?
O5 Dy1 Nb2 75.01(9) . . ?
O5 Dy1 Nb2 154.22(9) 2_655 6 ?
O5 Dy1 Nb2 135.17(9) . 6 ?
O5 Dy1 Nb2 140.04(9) 2_655 . ?
O5 Dy1 Mn1 34.12(9) 2_655 . ?
O5 Dy1 Mn1 33.64(9) . . ?
O5 Dy1 O1 103.48(9) . . ?
O5 Dy1 O4 135.29(12) . 6 ?
O5 Dy1 O5 67.23(18) . 2_655 ?
O5 Dy1 O6 82.21(13) . . ?
O5 Dy1 O8 70.64(13) . . ?
O6 Dy1 Nb1 69.73(9) . . ?
O6 Dy1 Nb2 118.17(9) . 6 ?
O6 Dy1 Nb2 116.54(9) . . ?
O6 Dy1 Mn1 69.81(9) . . ?
O6 Dy1 O1 143.62(14) . . ?
O6 Dy1 O5 71.46(13) . 2_655 ?
O8 Dy1 Nb1 34.21(9) . . ?
O8 Dy1 Nb2 34.54(9) . . ?
O8 Dy1 Nb2 73.30(9) . 6 ?
O8 Dy1 Mn1 99.98(9) . . ?
O8 Dy1 O1 66.80(12) . . ?
O8 Dy1 O5 132.44(13) . 2_655 ?
O8 Dy1 O6 82.08(13) . . ?
Nb3 Nb1 Dy1 118.914(18) 6 . ?
Nb3 Nb1 Dy1 118.802(17) . . ?
Nb3 Nb1 Nb3 60.54(2) . 6 ?
O4 Nb1 Dy1 41.80(10) 6 . ?
O4 Nb1 Nb3 122.68(10) 6 . ?
O4 Nb1 Nb3 84.22(10) 6 6 ?
O4 Nb1 O9 76.55(13) 6 . ?
O8 Nb1 Dy1 41.71(10) . . ?
O8 Nb1 Nb3 122.15(11) . 6 ?
O8 Nb1 Nb3 83.85(11) . . ?
O8 Nb1 O4 78.82(14) . 6 ?
O8 Nb1 O9 76.10(14) . . ?
O9 Nb1 Dy1 87.26(11) . . ?
O9 Nb1 Nb3 46.13(8) . 6 ?
O9 Nb1 Nb3 46.23(8) . . ?
O12 Nb1 Dy1 89.37(12) . . ?
O12 Nb1 Nb3 136.51(14) . 6 ?
O12 Nb1 Nb3 135.85(13) . . ?
O12 Nb1 O4 101.14(16) . 6 ?
O12 Nb1 O8 101.09(17) . . ?
O12 Nb1 O9 176.61(18) . . ?
O12 Nb1 O14 103.20(18) . . ?
O12 Nb1 O17 104.02(18) . . ?
O14 Nb1 Dy1 131.03(12) . . ?
O14 Nb1 Nb3 32.65(13) . . ?
O14 Nb1 Nb3 83.23(14) . 6 ?
O14 Nb1 O4 154.56(16) . 6 ?
O14 Nb1 O8 89.32(16) . . ?
O14 Nb1 O9 78.79(15) . . ?
O17 Nb1 Dy1 130.93(12) . . ?
O17 Nb1 Nb3 32.51(12) . 6 ?
O17 Nb1 Nb3 83.31(12) . . ?
O17 Nb1 O4 89.13(16) . 6 ?
O17 Nb1 O8 153.82(16) . . ?
O17 Nb1 O9 78.53(15) . . ?
O17 Nb1 O14 92.05(18) . . ?
Dy1 Nb2 Dy1 85.688(12) . 6 ?
Nb3 Nb2 Dy1 121.969(16) . . ?
Nb3 Nb2 Dy1 121.795(18) . 6 ?
O1 Nb2 Dy1 44.66(3) . . ?
O1 Nb2 Dy1 44.32(3) . 6 ?
O1 Nb2 Nb3 122.72(11) . . ?
O1 Nb2 O9 76.12(14) . . ?
O3 Nb2 Dy1 82.91(11) . . ?
O3 Nb2 Dy1 86.15(12) . 6 ?
O3 Nb2 Nb3 141.33(11) . . ?
O3 Nb2 O1 95.89(16) . . ?
O3 Nb2 O4 102.73(15) . . ?
O3 Nb2 O8 99.37(16) . . ?
O3 Nb2 O9 171.75(14) . . ?
O3 Nb2 O11 107.03(16) . . ?
O4 Nb2 Dy1 126.72(10) . . ?
O4 Nb2 Dy1 43.06(10) . 6 ?
O4 Nb2 Nb3 85.94(10) . . ?
O4 Nb2 O1 82.20(10) . . ?
O4 Nb2 O9 78.53(10) . . ?
O8 Nb2 Dy1 43.47(10) . . ?
O8 Nb2 Dy1 126.63(11) . 6 ?
O8 Nb2 Nb3 85.13(10) . . ?
O8 Nb2 O1 82.37(11) . . ?
O8 Nb2 O4 154.16(15) . . ?
O8 Nb2 O9 77.72(11) . . ?
O9 Nb2 Dy1 89.81(6) . . ?
O9 Nb2 Dy1 89.44(6) . 6 ?
O9 Nb2 Nb3 46.60(9) . . ?
O11 Nb2 Dy1 136.14(12) . 6 ?
O11 Nb2 Dy1 136.47(12) . . ?
O11 Nb2 Nb3 34.35(12) . . ?
O11 Nb2 O1 157.07(16) . . ?
O11 Nb2 O4 93.11(16) . . ?
O11 Nb2 O8 93.08(16) . . ?
O11 Nb2 O9 80.95(15) . . ?
Nb1 Nb3 Nb1 90.728(19) . 6 ?
Nb1 Nb3 Nb3 59.650(18) 6 6 ?
Nb1 Nb3 Nb3 59.815(17) . 6 ?
Nb2 Nb3 Nb1 61.104(14) . . ?
Nb2 Nb3 Nb1 61.173(15) . 6 ?
Nb2 Nb3 Nb3 90.766(12) . 6 ?
O9 Nb3 Nb1 45.339(13) . 6 ?
O9 Nb3 Nb1 45.430(13) . . ?
O9 Nb3 Nb2 45.06(8) . . ?
O9 Nb3 Nb3 45.71(8) . 6 ?
O11 Nb3 Nb1 81.90(11) . 6 ?
O11 Nb3 Nb1 82.07(11) . . ?
O11 Nb3 Nb2 31.95(10) . . ?
O11 Nb3 Nb3 122.71(11) . 6 ?
O11 Nb3 O9 77.00(13) . . ?
O13 Nb3 Nb1 79.83(9) . 6 ?
O13 Nb3 Nb1 79.98(9) . . ?
O13 Nb3 Nb2 122.16(13) . . ?
O13 Nb3 Nb3 31.39(13) . 6 ?
O13 Nb3 O9 77.10(15) . . ?
O13 Nb3 O11 154.11(17) . . ?
O13 Nb3 O14 88.38(13) . . ?
O13 Nb3 O17 88.32(12) . 6 ?
O14 Nb3 Nb1 31.90(11) . . ?
O14 Nb3 Nb1 122.59(11) . 6 ?
O14 Nb3 Nb2 80.14(11) . . ?
O14 Nb3 Nb3 82.03(12) . 6 ?
O14 Nb3 O9 77.25(11) . . ?
O14 Nb3 O11 86.15(16) . . ?
O14 Nb3 O17 153.66(16) . 6 ?
O16 Nb3 Nb1 135.28(16) . 6 ?
O16 Nb3 Nb1 133.99(16) . . ?
O16 Nb3 Nb2 132.61(17) . . ?
O16 Nb3 Nb3 136.62(17) . 6 ?
O16 Nb3 O9 177.6(2) . . ?
O16 Nb3 O11 100.7(2) . . ?
O16 Nb3 O13 105.2(2) . . ?
O16 Nb3 O14 102.1(2) . . ?
O16 Nb3 O17 103.99(19) . 6 ?
O17 Nb3 Nb1 121.97(11) 6 . ?
O17 Nb3 Nb1 31.31(11) 6 6 ?
O17 Nb3 Nb2 79.58(11) 6 . ?
O17 Nb3 Nb3 81.61(12) 6 6 ?
O17 Nb3 O9 76.54(11) 6 . ?
O17 Nb3 O11 85.50(16) 6 . ?
Nb5 Nb4 Nb5 60.76(2) 2_655 . ?
Mn1 Nb4 Nb5 113.83(2) . 2_655 ?
Mn1 Nb4 Nb5 113.35(2) . . ?
O7 Nb4 Nb5 122.07(11) . 2_655 ?
O7 Nb4 Nb5 84.01(11) . . ?
O7 Nb4 Nb5 121.74(11) 2_655 . ?
O7 Nb4 Nb5 84.45(11) 2_655 2_655 ?
O7 Nb4 Mn1 39.37(12) 2_655 . ?
O7 Nb4 Mn1 39.37(12) . . ?
O7 Nb4 O7 76.9(2) . 2_655 ?
O7 Nb4 O10 75.98(15) . . ?
O7 Nb4 O10 75.98(15) 2_655 . ?
O10 Nb4 Nb5 46.23(9) . 2_655 ?
O10 Nb4 Nb5 45.94(9) . . ?
O10 Nb4 Mn1 81.16(13) . . ?
O18 Nb4 Nb5 84.87(13) . . ?
O18 Nb4 Nb5 33.51(13) . 2_655 ?
O18 Nb4 Mn1 128.42(14) . . ?
O18 Nb4 O7 89.44(18) . 2_655 ?
O18 Nb4 O7 154.24(18) . . ?
O18 Nb4 O10 79.58(16) . . ?
O18 Nb4 O19 94.3(2) . . ?
O19 Nb4 Nb5 84.54(14) . 2_655 ?
O19 Nb4 Nb5 33.46(13) . . ?
O19 Nb4 Mn1 128.01(15) . . ?
O19 Nb4 O7 153.82(18) . 2_655 ?
O19 Nb4 O7 89.06(19) . . ?
O19 Nb4 O10 79.25(16) . . ?
O21 Nb4 Nb5 138.19(18) . 2_655 ?
O21 Nb4 Nb5 138.78(17) . . ?
O21 Nb4 Mn1 92.14(16) . . ?
O21 Nb4 O7 99.0(2) . . ?
O21 Nb4 O7 98.7(2) . 2_655 ?
O21 Nb4 O10 173.3(2) . . ?
O21 Nb4 O18 104.7(2) . . ?
O21 Nb4 O19 105.3(2) . . ?
Nb4 Nb5 Nb4 63.44(2) 3_665 . ?
Nb4 Nb5 Nb5 59.873(16) 3_665 3_665 ?
Nb4 Nb5 Nb5 90.997(14) . 3_665 ?
Nb4 Nb5 Nb5 91.298(14) 3_665 2_655 ?
Nb4 Nb5 Nb5 59.364(17) . 2_655 ?
Nb5 Nb5 Nb5 60.0 3_665 2_655 ?
O10 Nb5 Nb4 45.89(9) . 3_665 ?
O10 Nb5 Nb4 45.60(9) . . ?
O10 Nb5 Nb5 45.43(9) . 2_655 ?
O10 Nb5 Nb5 45.43(9) . 3_665 ?
O15 Nb5 Nb4 123.12(12) 3_665 . ?
O15 Nb5 Nb4 123.55(12) . 3_665 ?
O15 Nb5 Nb4 79.17(12) 3_665 3_665 ?
O15 Nb5 Nb4 78.81(12) . . ?
O15 Nb5 Nb5 32.13(12) 3_665 3_665 ?
O15 Nb5 Nb5 81.89(13) . 3_665 ?
O15 Nb5 Nb5 32.26(12) . 2_655 ?
O15 Nb5 Nb5 81.79(12) 3_665 2_655 ?
O15 Nb5 O10 77.67(15) . . ?
O15 Nb5 O10 77.53(15) 3_665 . ?
O15 Nb5 O15 89.5(2) . 3_665 ?
O15 Nb5 O18 87.78(18) 3_665 3_665 ?
O15 Nb5 O18 154.85(17) . 3_665 ?
O15 Nb5 O19 154.62(17) 3_665 . ?
O15 Nb5 O19 87.03(19) . . ?
O18 Nb5 Nb4 81.78(12) 3_665 . ?
O18 Nb5 Nb4 31.60(13) 3_665 3_665 ?
O18 Nb5 Nb5 122.76(12) 3_665 2_655 ?
O18 Nb5 Nb5 82.61(14) 3_665 3_665 ?
O18 Nb5 O10 77.33(15) 3_665 . ?
O18 Nb5 O19 84.79(19) 3_665 . ?
O19 Nb5 Nb4 31.70(13) . . ?
O19 Nb5 Nb4 81.86(13) . 3_665 ?
O19 Nb5 Nb5 122.60(12) . 3_665 ?
O19 Nb5 Nb5 81.95(14) . 2_655 ?
O19 Nb5 O10 77.17(15) . . ?
O20 Nb5 Nb4 133.38(17) . . ?
O20 Nb5 Nb4 132.49(17) . 3_665 ?
O20 Nb5 Nb5 135.62(17) . 3_665 ?
O20 Nb5 Nb5 136.22(17) . 2_655 ?
O20 Nb5 O10 178.0(2) . . ?
O20 Nb5 O15 104.0(2) . . ?
O20 Nb5 O15 103.5(2) . 3_665 ?
O20 Nb5 O18 101.0(2) . 3_665 ?
O20 Nb5 O19 101.7(2) . . ?
Dy1 Mn1 Dy1 64.42(2) 2_655 3_665 ?
Dy1 Mn1 Dy1 64.42(2) . 3_665 ?
Dy1 Mn1 Dy1 64.42(2) 2_655 . ?
Nb4 Mn1 Dy1 114.527(12) 3_665 . ?
Nb4 Mn1 Dy1 111.910(12) 2_655 . ?
Nb4 Mn1 Dy1 176.33(3) . . ?
Nb4 Mn1 Dy1 114.526(12) 2_655 3_665 ?
Nb4 Mn1 Dy1 176.33(3) 3_665 3_665 ?
Nb4 Mn1 Dy1 111.912(12) 3_665 2_655 ?
Nb4 Mn1 Dy1 111.911(12) . 3_665 ?
Nb4 Mn1 Dy1 176.33(3) 2_655 2_655 ?
Nb4 Mn1 Dy1 114.529(12) . 2_655 ?
Nb4 Mn1 Nb4 69.14(3) 3_665 2_655 ?
Nb4 Mn1 Nb4 69.14(3) 3_665 . ?
Nb4 Mn1 Nb4 69.14(3) 2_655 . ?
O5 Mn1 Dy1 41.48(11) 2_655 2_655 ?
O5 Mn1 Dy1 44.01(11) 3_665 2_655 ?
O5 Mn1 Dy1 44.01(11) . 3_665 ?
O5 Mn1 Dy1 44.01(11) 2_655 . ?
O5 Mn1 Dy1 41.48(11) . . ?
O5 Mn1 Dy1 89.08(12) 3_665 . ?
O5 Mn1 Dy1 89.09(11) 2_655 3_665 ?
O5 Mn1 Dy1 41.48(11) 3_665 3_665 ?
O5 Mn1 Dy1 89.08(11) . 2_655 ?
O5 Mn1 Nb4 135.94(11) . . ?
O5 Mn1 Nb4 87.96(11) . 2_655 ?
O5 Mn1 Nb4 137.71(11) 2_655 . ?
O5 Mn1 Nb4 137.71(11) . 3_665 ?
O5 Mn1 Nb4 87.96(11) 2_655 3_665 ?
O5 Mn1 Nb4 135.94(11) 2_655 2_655 ?
O5 Mn1 Nb4 135.94(11) 3_665 3_665 ?
O5 Mn1 Nb4 137.71(11) 3_665 2_655 ?
O5 Mn1 Nb4 87.96(11) 3_665 . ?
O5 Mn1 O5 84.77(16) 2_655 3_665 ?
O5 Mn1 O5 84.77(16) 3_665 . ?
O5 Mn1 O5 84.77(16) 2_655 . ?
O7 Mn1 Dy1 140.10(12) 3_665 3_665 ?
O7 Mn1 Dy1 140.10(12) . . ?
O7 Mn1 Dy1 140.10(12) 2_655 2_655 ?
O7 Mn1 Dy1 92.16(12) 2_655 3_665 ?
O7 Mn1 Dy1 135.90(12) . 3_665 ?
O7 Mn1 Dy1 92.16(12) 3_665 . ?
O7 Mn1 Dy1 135.90(12) 2_655 . ?
O7 Mn1 Dy1 135.90(12) 3_665 2_655 ?
O7 Mn1 Dy1 92.16(12) . 2_655 ?
O7 Mn1 Nb4 42.50(12) . . ?
O7 Mn1 Nb4 90.83(12) 2_655 3_665 ?
O7 Mn1 Nb4 42.50(12) 2_655 2_655 ?
O7 Mn1 Nb4 90.83(12) 3_665 . ?
O7 Mn1 Nb4 90.83(12) . 2_655 ?
O7 Mn1 Nb4 42.51(12) 2_655 . ?
O7 Mn1 Nb4 42.51(12) 3_665 2_655 ?
O7 Mn1 Nb4 42.51(12) . 3_665 ?
O7 Mn1 Nb4 42.50(12) 3_665 3_665 ?
O7 Mn1 O5 95.41(15) 2_655 . ?
O7 Mn1 O5 178.39(17) 2_655 2_655 ?
O7 Mn1 O5 96.84(16) 2_655 3_665 ?
O7 Mn1 O5 95.41(16) . 3_665 ?
O7 Mn1 O5 96.84(16) 3_665 . ?
O7 Mn1 O5 96.84(16) . 2_655 ?
O7 Mn1 O5 178.39(17) . . ?
O7 Mn1 O5 95.41(16) 3_665 2_655 ?
O7 Mn1 O5 178.39(17) 3_665 3_665 ?
O7 Mn1 O7 82.97(18) . 3_665 ?
O7 Mn1 O7 82.97(18) 3_665 2_655 ?
O7 Mn1 O7 82.97(18) . 2_655 ?
Na2 Na1 Na2 121.41(16) . 2_545 ?
O1W Na1 Na2 142.51(16) 5_655 . ?
O1W Na1 Na2 142.51(16) . 2_545 ?
O1W Na1 Na2 42.03(11) . . ?
O1W Na1 Na2 42.03(11) 5_655 2_545 ?
O1W Na1 O1W 174.1(3) . 5_655 ?
O1W Na1 O3W 87.65(18) 5_655 5_655 ?
O1W Na1 O3W 88.89(18) 5_655 . ?
O1W Na1 O3W 87.65(18) . . ?
O1W Na1 O3W 88.89(18) . 5_655 ?
O1W Na1 O6W 99.53(19) 5_655 5_655 ?
O1W Na1 O6W 85.13(18) . 5_655 ?
O1W Na1 O6W 99.53(19) . . ?
O1W Na1 O6W 85.13(18) 5_655 . ?
O3W Na1 Na2 87.69(16) . 2_545 ?
O3W Na1 Na2 127.65(14) 5_655 2_545 ?
O3W Na1 Na2 127.65(14) . . ?
O3W Na1 Na2 87.69(16) 5_655 . ?
O3W Na1 O3W 108.7(4) . 5_655 ?
O3W Na1 O6W 87.4(2) 5_655 5_655 ?
O3W Na1 O6W 162.2(2) . 5_655 ?
O3W Na1 O6W 87.4(2) . . ?
O3W Na1 O6W 162.2(2) 5_655 . ?
O6W Na1 Na2 88.20(19) 5_655 2_545 ?
O6W Na1 Na2 43.10(14) 5_655 . ?
O6W Na1 Na2 43.10(14) . 2_545 ?
O6W Na1 Na2 88.20(19) . . ?
O6W Na1 O6W 77.8(3) . 5_655 ?
Na1 Na2 Na1 118.59(16) . 3_655 ?
O1W Na2 Na1 140.60(15) 6_545 . ?
O1W Na2 Na1 140.60(15) . 3_655 ?
O1W Na2 Na1 41.69(11) 6_545 3_655 ?
O1W Na2 Na1 41.69(11) . . ?
O1W Na2 O1W 177.1(3) . 6_545 ?
O1W Na2 O6W 84.88(18) 6_545 3_655 ?
O1W Na2 O6W 97.43(19) . 3_655 ?
O1W Na2 O6W 84.89(18) . 5_655 ?
O1W Na2 O6W 97.43(19) 6_545 5_655 ?
O2W Na2 Na1 97.28(15) 6_545 . ?
O2W Na2 Na1 127.71(14) 6_545 3_655 ?
O2W Na2 Na1 127.71(14) . . ?
O2W Na2 Na1 97.28(15) . 3_655 ?
O2W Na2 O1W 91.56(18) . 6_545 ?
O2W Na2 O1W 86.32(18) 6_545 6_545 ?
O2W Na2 O1W 86.32(18) . . ?
O2W Na2 O1W 91.56(18) 6_545 . ?
O2W Na2 O2W 87.4(4) 6_545 . ?
O2W Na2 O6W 169.2(2) . 5_655 ?
O2W Na2 O6W 99.0(2) 6_545 5_655 ?
O2W Na2 O6W 99.0(2) . 3_655 ?
O2W Na2 O6W 169.2(2) 6_545 3_655 ?
O6W Na2 Na1 43.19(15) 5_655 . ?
O6W Na2 Na1 43.19(15) 3_655 3_655 ?
O6W Na2 Na1 85.67(19) 3_655 . ?
O6W Na2 Na1 85.67(19) 5_655 3_655 ?
O6W Na2 O6W 76.0(3) 5_655 3_655 ?
Dy1 O1 Dy1 146.7(2) . 6 ?
Nb2 O1 Dy1 99.38(3) . 6 ?
Nb2 O1 Dy1 98.79(3) . . ?
Nb2 O1 Dy1 98.79(3) 6 6 ?
Nb2 O1 Dy1 99.38(3) 6 . ?
Nb2 O1 Nb2 113.0(2) 6 . ?
Dy1 O2 Dy1 109.41(14) 2_655 . ?
Dy1 O2 Dy1 109.41(14) 2_655 3_665 ?
Dy1 O2 Dy1 109.40(14) . 3_665 ?
Nb2 O3 Dy1 138.24(19) . 3_665 ?
Nb1 O4 Dy1 103.27(14) 6 6 ?
Nb2 O4 Dy1 102.40(14) . 6 ?
Nb2 O4 Nb1 112.36(16) . 6 ?
Dy1 O5 Dy1 99.63(13) . 3_665 ?
Mn1 O5 Dy1 104.88(16) . . ?
Mn1 O5 Dy1 101.87(15) . 3_665 ?
Nb4 O7 Nb4 112.46(18) . 3_665 ?
Mn1 O7 Nb4 98.12(18) . 3_665 ?
Mn1 O7 Nb4 98.13(19) . . ?
Nb1 O8 Dy1 104.07(15) . . ?
Nb2 O8 Dy1 101.98(15) . . ?
Nb2 O8 Nb1 113.86(18) . . ?
Nb1 O9 Nb1 175.6(2) . 6 ?
Nb1 O9 Nb3 88.53(9) . 6 ?
Nb1 O9 Nb3 88.34(9) 6 6 ?
Nb1 O9 Nb3 88.53(9) 6 . ?
Nb1 O9 Nb3 88.34(9) . . ?
Nb2 O9 Nb1 91.37(8) . . ?
Nb2 O9 Nb1 91.59(8) 6 . ?
Nb2 O9 Nb1 91.37(8) 6 6 ?
Nb2 O9 Nb1 91.59(8) . 6 ?
Nb2 O9 Nb2 94.73(17) 6 . ?
Nb2 O9 Nb3 176.93(17) 6 . ?
Nb2 O9 Nb3 176.93(16) . 6 ?
Nb2 O9 Nb3 88.346(18) . . ?
Nb2 O9 Nb3 88.347(18) 6 6 ?
Nb3 O9 Nb3 88.58(16) 6 . ?
Nb4 O10 Nb4 94.40(18) 3_665 2_655 ?
Nb4 O10 Nb4 94.40(18) 3_665 . ?
Nb4 O10 Nb4 94.40(18) . 2_655 ?
Nb4 O10 Nb5 87.88(2) 3_665 . ?
Nb4 O10 Nb5 176.2(3) . 3_665 ?
Nb4 O10 Nb5 87.88(2) . 2_655 ?
Nb4 O10 Nb5 88.46(2) . . ?
Nb4 O10 Nb5 176.2(3) 3_665 2_655 ?
Nb4 O10 Nb5 176.2(3) 2_655 . ?
Nb4 O10 Nb5 88.46(2) 2_655 2_655 ?
Nb4 O10 Nb5 88.46(2) 3_665 3_665 ?
Nb4 O10 Nb5 87.88(2) 2_655 3_665 ?
Nb5 O10 Nb5 89.13(18) 3_665 2_655 ?
Nb5 O10 Nb5 89.13(18) . 3_665 ?
Nb5 O10 Nb5 89.13(18) . 2_655 ?
Nb2 O11 Nb3 113.70(19) . . ?
Nb3 O13 Nb3 117.2(3) 6 . ?
Nb1 O14 Nb3 115.4(2) . . ?
Nb5 O15 Nb5 115.6(2) . 2_655 ?
Nb1 O17 Nb3 116.19(19) . 6 ?
Nb4 O18 Nb5 114.9(2) . 2_655 ?
Nb4 O19 Nb5 114.8(2) . . ?
Na1 O1W Na2 96.28(19) . . ?
Na2 O6W Na1 93.7(2) 2_545 . ?
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
Dy1 Nb1 3.5129(5) . ?
Dy1 Nb2 3.4412(5) 6 ?
Dy1 Nb2 3.4263(5) . ?
Dy1 Mn1 3.4637(11) . ?
Dy1 O1 2.4369(13) . ?
Dy1 O2 2.262(2) . ?
Dy1 O3 2.325(4) 2_655 ?
Dy1 O4 2.406(3) 6 ?
Dy1 O5 2.459(4) 2_655 ?
Dy1 O5 2.374(4) . ?
Dy1 O6 2.425(4) . ?
Dy1 O8 2.410(4) . ?
Nb1 Nb3 3.3258(7) . ?
Nb1 Nb3 3.3314(8) 6 ?
Nb1 O4 2.067(3) 6 ?
Nb1 O8 2.036(4) . ?
Nb1 O9 2.3703(6) . ?
Nb1 O12 1.778(4) . ?
Nb1 O14 1.946(4) . ?
Nb1 O17 1.929(4) . ?
Nb2 Dy1 3.4412(5) 6 ?
Nb2 Nb3 3.3056(7) . ?
Nb2 O1 2.065(3) . ?
Nb2 O3 1.797(4) . ?
Nb2 O4 1.998(4) . ?
Nb2 O8 1.986(4) . ?
Nb2 O9 2.341(3) . ?
Nb2 O11 1.910(4) . ?
Nb3 Nb1 3.3314(8) 6 ?
Nb3 Nb3 3.3555(11) 6 ?
Nb3 O9 2.403(3) . ?
Nb3 O11 2.037(4) . ?
Nb3 O13 1.966(3) . ?
Nb3 O14 1.987(4) . ?
Nb3 O16 1.769(4) . ?
Nb3 O17 1.995(4) 6 ?
Nb4 Nb5 3.3221(8) . ?
Nb4 Nb5 3.3048(8) 2_655 ?
Nb4 Mn1 3.0707(12) . ?
Nb4 O7 2.096(4) 2_655 ?
Nb4 O7 2.096(4) . ?
Nb4 O10 2.374(3) . ?
Nb4 O18 1.909(4) . ?
Nb4 O19 1.924(4) . ?
Nb4 O21 1.768(5) . ?
Nb5 Nb4 3.3049(8) 3_665 ?
Nb5 Nb5 3.3515(10) 3_665 ?
Nb5 Nb5 3.3515(10) 2_655 ?
Nb5 O10 2.388(4) . ?
Nb5 O15 1.977(4) . ?
Nb5 O15 1.984(4) 3_665 ?
Nb5 O18 2.011(4) 3_665 ?
Nb5 O19 2.018(4) . ?
Nb5 O20 1.756(5) . ?
Mn1 Dy1 3.4637(11) 3_665 ?
Mn1 Dy1 3.4636(11) 2_655 ?
Mn1 Nb4 3.0706(12) 3_665 ?
Mn1 Nb4 3.0706(12) 2_655 ?
Mn1 O5 1.985(4) . ?
Mn1 O5 1.985(4) 3_665 ?
Mn1 O5 1.985(4) 2_655 ?
Mn1 O7 1.968(4) 2_655 ?
Mn1 O7 1.968(4) 3_665 ?
Mn1 O7 1.967(4) . ?
Na1 Na2 3.571(3) 2_545 ?
Na1 Na2 3.571(3) . ?
Na1 O1W 2.390(4) 5_655 ?
Na1 O1W 2.390(4) . ?
Na1 O3W 2.415(7) 5_655 ?
Na1 O3W 2.415(7) . ?
Na1 O6W 2.449(7) . ?
Na1 O6W 2.449(7) 5_655 ?
Na2 Na1 3.571(3) 3_655 ?
Na2 O1W 2.405(4) 6_545 ?
Na2 O1W 2.405(4) . ?
Na2 O2W 2.299(7) 6_545 ?
Na2 O2W 2.299(7) . ?
Na2 O6W 2.445(7) 3_655 ?
Na2 O6W 2.445(7) 5_655 ?
O1 Dy1 2.4370(14) 6 ?
O1 Nb2 2.065(3) 6 ?
O2 Dy1 2.262(2) 3_665 ?
O2 Dy1 2.262(2) 2_655 ?
O3 Dy1 2.325(3) 3_665 ?
O4 Dy1 2.406(3) 6 ?
O4 Nb1 2.067(3) 6 ?
O5 Dy1 2.459(4) 3_665 ?
O7 Nb4 2.096(4) 3_665 ?
O9 Nb1 2.3703(6) 6 ?
O9 Nb2 2.341(3) 6 ?
O9 Nb3 2.403(3) 6 ?
O10 Nb4 2.375(3) 3_665 ?
O10 Nb4 2.375(3) 2_655 ?
O10 Nb5 2.388(4) 3_665 ?
O10 Nb5 2.388(4) 2_655 ?
O13 Nb3 1.965(3) 6 ?
O15 Nb5 1.984(4) 2_655 ?
O17 Nb3 1.995(4) 6 ?
O18 Nb5 2.011(4) 2_655 ?
O6W Na2 2.445(7) 2_545 ?
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 -0.005 -0.003 0.000 1593.9 121.0
2 0.000 0.000 0.250 12.3 16.4
3 -0.002 0.728 0.500 1594.1 120.5
4 0.000 0.000 0.750 12.3 16.1
