#------------------------------------------------------------------------------
#$Date: 2021-09-06 12:46:18 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268613 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/87/7128721.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_7128721
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         'Co2 Dy6 Nb30 O109, 0.5(Na12 O48), 8(O)'
_chemical_formula_sum            'Co2 Dy6 Na6 Nb30 O141'
_chemical_formula_weight         6274.10
_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             2021-06-04
_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                   19.0037(3)
_cell_length_b                   19.0037(3)
_cell_length_c                   28.6076(11)
_cell_measurement_reflns_used    9929
_cell_measurement_temperature    175
_cell_measurement_theta_max      25.035
_cell_measurement_theta_min      2.469
_cell_volume                     8947.2(4)
_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 0.958
_diffrn_measured_fraction_theta_max 0.980
_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  0.0598
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_Laue_measured_fraction_full 0.958
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            76305
_diffrn_reflns_point_group_measured_fraction_full 0.958
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.042
_diffrn_reflns_theta_min         2.468
_exptl_absorpt_coefficient_mu    4.596
_exptl_absorpt_correction_T_max  0.2586
_exptl_absorpt_correction_T_min  0.0972
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1235 before and 0.0620 after correction.
The Ratio of minimum to maximum transmission is 0.3759.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            GREEN
_exptl_crystal_density_diffrn    2.329
_exptl_crystal_description       'hexagonal prism'
_exptl_crystal_F_000             5748
_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         3.550
_refine_diff_density_min         -0.889
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         5194
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0331
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0301P)²+66.5385P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0744
_refine_ls_wR_factor_ref         0.0768
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4655
_reflns_number_total             5194
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc03262c2.cif
_cod_data_source_block           1_CCDC3
_cod_depositor_comments
'Adding full bibliography for 7128718--7128721.cif.'
_cod_database_code               7128721
_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 0.55667(2) 0.22002(2) 0.32178(2) 0.01712(8) Uani 1 1 d . . . . .
Nb1 Nb 0.67378(3) 0.23113(3) 0.49224(2) 0.02632(14) Uani 1 1 d . . . . .
Nb2 Nb 0.34328(3) 0.11102(3) 0.32237(2) 0.02557(14) Uani 1 1 d . . . . .
Nb3 Nb 0.44456(3) 0.30133(3) 0.27928(2) 0.01794(12) Uani 1 1 d . . . . .
Nb4 Nb 0.56810(3) 0.22876(3) 0.58534(2) 0.02673(14) Uani 1 1 d . . . . .
Nb5 Nb 0.24409(3) 0.19903(3) 0.27868(2) 0.03345(16) Uani 1 1 d . . . . .
Co1 Co 0.6667 0.3333 0.41435(5) 0.0209(3) Uani 1 3 d S T P . .
Na1 Na 0.22502(11) 0.4500(2) 0.2500 0.0397(9) Uani 1 2 d S T P . .
O1 O 0.5135(3) 0.25673(15) 0.2500 0.0182(11) Uani 1 2 d S T P . .
Na2 Na 0.44245(16) -0.1151(3) 0.2500 0.0633(13) Uani 1 2 d S T P . .
O2 O 0.5288(2) 0.3944(2) 0.30078(14) 0.0217(8) Uani 1 1 d . . . . .
O1W O 0.3345(2) 0.4448(2) 0.28886(15) 0.0273(9) Uani 1 1 d . . . . .
O3 O 0.6667 0.3333 0.2949(2) 0.0161(13) Uani 1 3 d S T P . .
O4 O 0.5851(2) 0.3286(2) 0.37331(13) 0.0210(8) Uani 1 1 d . . . . .
O2W O 0.0000 0.0000 0.3819(3) 0.0331(19) Uani 1 3 d S T P . .
O5 O 0.3480(2) 0.3016(2) 0.29716(16) 0.0297(10) Uani 1 1 d . . . . .
O6 O 0.3482(3) 0.17411(15) 0.2500 0.0248(13) Uani 1 2 d S T P . .
O7 O 0.7474(2) 0.3384(2) 0.45615(13) 0.0247(9) Uani 1 1 d . . . . .
O8 O 0.4364(2) 0.3284(2) 0.21250(15) 0.0219(9) Uani 1 1 d . . . . .
O9 O 0.5070(2) 0.1392(2) 0.39181(14) 0.0267(9) Uani 1 1 d . . . . .
O10 O 0.4344(2) 0.2277(2) 0.33096(15) 0.0238(9) Uani 1 1 d . . . . .
O11 O 0.7595(3) 0.2585(3) 0.53607(15) 0.0316(10) Uani 1 1 d . . . . .
O12 O 0.5882(3) 0.1655(2) 0.53614(14) 0.0295(10) Uani 1 1 d . . . . .
O13 O 0.2661(2) 0.0197(2) 0.28512(17) 0.0324(11) Uani 1 1 d . . . . .
O14 O 0.3446(3) 0.0666(3) 0.37720(16) 0.0347(11) Uani 1 1 d . . . . .
O3W O 0.6671(4) 0.2334(4) 0.7087(2) 0.0632(17) Uani 1 1 d . U . . .
O15 O 0.1811(3) 0.09054(17) 0.2500 0.0426(18) Uani 1 2 d S T P . .
O16 O 0.6715(3) 0.2510(3) 0.61477(14) 0.0294(9) Uani 1 1 d . . . . .
O17 O 0.6782(3) 0.1607(3) 0.45297(16) 0.0411(12) Uani 1 1 d . . . . .
O18 O 0.6667 0.3333 0.5376(2) 0.0265(16) Uani 1 3 d S T P . .
O19 O 0.2651(2) 0.1469(3) 0.33320(18) 0.0361(11) Uani 1 1 d . . . . .
O20 O 0.4933(3) 0.1500(3) 0.62000(16) 0.0388(11) Uani 1 1 d . . . . .
O21 O 0.1704(3) 0.2204(3) 0.3014(2) 0.0562(16) Uani 1 1 d . . . . .
O4W O 0.1388(3) 0.3464(3) 0.3019(2) 0.0527(15) Uani 1 1 d . . . . .
O5W O 0.4386(4) -0.0319(3) 0.3120(3) 0.078(2) Uani 1 1 d . . . . .
O6W O 0.0928(4) -0.0205(4) 0.3308(3) 0.079(2) 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'
Co Co 0.3494 0.9721 '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'
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
Nb3 Dy1 Nb2 57.868(13) 6 . ?
Nb3 Dy1 Nb2 58.117(12) . . ?
Nb3 Dy1 Nb3 60.071(15) . 6 ?
Co1 Dy1 Nb2 122.259(17) . . ?
Co1 Dy1 Nb3 108.420(11) . . ?
Co1 Dy1 Nb3 167.376(14) . 6 ?
O1 Dy1 Nb2 73.63(11) . . ?
O1 Dy1 Nb3 36.01(6) . 6 ?
O1 Dy1 Nb3 36.55(6) . . ?
O1 Dy1 Co1 131.61(5) . . ?
O2 Dy1 Nb2 109.67(9) 2_655 . ?
O2 Dy1 Nb3 82.27(10) 2_655 6 ?
O2 Dy1 Nb3 141.55(10) 2_655 . ?
O2 Dy1 Co1 108.15(10) 2_655 . ?
O2 Dy1 O1 107.02(10) 2_655 . ?
O2 Dy1 O4 140.84(14) 2_655 . ?
O2 Dy1 O4 74.94(13) 2_655 2_655 ?
O2 Dy1 O8 79.11(13) 2_655 6 ?
O2 Dy1 O9 86.25(14) 2_655 . ?
O2 Dy1 O10 143.66(13) 2_655 . ?
O3 Dy1 Nb2 144.04(7) . . ?
O3 Dy1 Nb3 86.37(5) . . ?
O3 Dy1 Nb3 101.48(15) . 6 ?
O3 Dy1 Co1 71.23(15) . . ?
O3 Dy1 O1 73.96(16) . . ?
O3 Dy1 O2 94.37(10) . 2_655 ?
O3 Dy1 O4 71.46(15) . . ?
O3 Dy1 O4 70.36(15) . 2_655 ?
O3 Dy1 O8 135.89(18) . 6 ?
O3 Dy1 O9 140.50(17) . . ?
O3 Dy1 O10 116.07(9) . . ?
O4 Dy1 Nb2 101.78(9) . . ?
O4 Dy1 Nb2 140.59(9) 2_655 . ?
O4 Dy1 Nb3 154.87(9) 2_655 6 ?
O4 Dy1 Nb3 135.51(9) . 6 ?
O4 Dy1 Nb3 75.52(9) . . ?
O4 Dy1 Nb3 139.48(9) 2_655 . ?
O4 Dy1 Co1 33.37(9) 2_655 . ?
O4 Dy1 Co1 33.03(9) . . ?
O4 Dy1 O1 103.74(9) . . ?
O4 Dy1 O1 144.30(14) 2_655 . ?
O4 Dy1 O4 65.94(19) . 2_655 ?
O4 Dy1 O8 136.29(13) . 6 ?
O4 Dy1 O9 83.34(13) . . ?
O4 Dy1 O10 71.75(13) . . ?
O8 Dy1 Nb2 34.78(9) 6 . ?
O8 Dy1 Nb3 34.59(10) 6 6 ?
O8 Dy1 Nb3 74.08(9) 6 . ?
O8 Dy1 Co1 152.35(10) 6 . ?
O8 Dy1 O1 66.77(13) 6 . ?
O8 Dy1 O4 144.65(13) 6 2_655 ?
O9 Dy1 Nb2 69.61(10) . . ?
O9 Dy1 Nb3 117.66(10) . 6 ?
O9 Dy1 Nb3 116.71(10) . . ?
O9 Dy1 Co1 71.13(10) . . ?
O9 Dy1 O1 143.24(15) . . ?
O9 Dy1 O4 71.75(13) . 2_655 ?
O9 Dy1 O8 83.08(14) . 6 ?
O9 Dy1 O10 82.32(14) . . ?
O10 Dy1 Nb2 34.19(9) . . ?
O10 Dy1 Nb3 72.99(10) . 6 ?
O10 Dy1 Nb3 34.46(9) . . ?
O10 Dy1 Co1 100.54(10) . . ?
O10 Dy1 O1 66.57(13) . . ?
O10 Dy1 O4 132.12(13) . 2_655 ?
O10 Dy1 O8 65.35(13) . 6 ?
Nb4 Nb1 Nb4 60.64(2) 2_655 . ?
Co1 Nb1 Nb4 112.81(2) . 2_655 ?
Co1 Nb1 Nb4 112.41(2) . . ?
O7 Nb1 Nb4 84.10(11) . 2_655 ?
O7 Nb1 Nb4 121.13(11) . . ?
O7 Nb1 Nb4 83.66(11) 3_665 . ?
O7 Nb1 Nb4 121.31(11) 3_665 2_655 ?
O7 Nb1 Co1 39.09(11) 3_665 . ?
O7 Nb1 Co1 39.07(11) . . ?
O7 Nb1 O7 76.5(2) . 3_665 ?
O7 Nb1 O18 75.94(15) . . ?
O7 Nb1 O18 75.85(15) 3_665 . ?
O11 Nb1 Nb4 33.52(13) . 2_655 ?
O11 Nb1 Nb4 84.55(13) . . ?
O11 Nb1 Co1 128.25(13) . . ?
O11 Nb1 O7 89.71(17) . . ?
O11 Nb1 O7 153.62(17) . 3_665 ?
O11 Nb1 O12 94.40(18) . . ?
O11 Nb1 O18 79.06(16) . . ?
O12 Nb1 Nb4 33.27(12) . . ?
O12 Nb1 Nb4 84.65(12) . 2_655 ?
O12 Nb1 Co1 127.08(13) . . ?
O12 Nb1 O7 88.53(17) . 3_665 ?
O12 Nb1 O7 152.85(17) . . ?
O12 Nb1 O18 78.52(15) . . ?
O17 Nb1 Nb4 138.81(16) . 2_655 ?
O17 Nb1 Nb4 138.66(16) . . ?
O17 Nb1 Co1 93.00(15) . . ?
O17 Nb1 O7 99.13(19) . 3_665 ?
O17 Nb1 O7 99.32(19) . . ?
O17 Nb1 O11 105.3(2) . . ?
O17 Nb1 O12 105.4(2) . . ?
O17 Nb1 O18 173.7(2) . . ?
O18 Nb1 Nb4 45.64(10) . 2_655 ?
O18 Nb1 Nb4 45.41(10) . . ?
O18 Nb1 Co1 80.70(14) . . ?
Nb5 Nb2 Dy1 119.12(2) 6 . ?
Nb5 Nb2 Dy1 118.623(17) . . ?
Nb5 Nb2 Nb5 60.48(2) . 6 ?
O6 Nb2 Dy1 87.45(12) . . ?
O6 Nb2 Nb5 45.97(9) . 6 ?
O6 Nb2 Nb5 46.10(9) . . ?
O8 Nb2 Dy1 42.16(10) 6 . ?
O8 Nb2 Nb5 122.93(11) 6 . ?
O8 Nb2 Nb5 84.34(11) 6 6 ?
O8 Nb2 O6 76.93(14) 6 . ?
O10 Nb2 Dy1 41.87(11) . . ?
O10 Nb2 Nb5 83.36(11) . . ?
O10 Nb2 Nb5 121.85(12) . 6 ?
O10 Nb2 O6 75.95(15) . . ?
O10 Nb2 O8 79.32(15) . 6 ?
O13 Nb2 Dy1 131.28(12) . . ?
O13 Nb2 Nb5 83.00(12) . . ?
O13 Nb2 Nb5 32.22(13) . 6 ?
O13 Nb2 O6 78.09(15) . . ?
O13 Nb2 O8 89.12(16) . 6 ?
O13 Nb2 O10 153.35(18) . . ?
O13 Nb2 O19 91.88(19) . . ?
O14 Nb2 Dy1 89.90(14) . . ?
O14 Nb2 Nb5 135.42(14) . . ?
O14 Nb2 Nb5 136.22(15) . 6 ?
O14 Nb2 O6 177.31(19) . . ?
O14 Nb2 O8 101.36(18) . 6 ?
O14 Nb2 O10 101.75(19) . . ?
O14 Nb2 O13 104.0(2) . . ?
O14 Nb2 O19 102.7(2) . . ?
O19 Nb2 Dy1 130.77(13) . . ?
O19 Nb2 Nb5 32.77(14) . . ?
O19 Nb2 Nb5 83.26(15) . 6 ?
O19 Nb2 O6 78.79(16) . . ?
O19 Nb2 O8 154.94(17) . 6 ?
O19 Nb2 O10 88.90(17) . . ?
Dy1 Nb3 Dy1 85.540(13) . 6 ?
Nb5 Nb3 Dy1 121.92(2) . 6 ?
Nb5 Nb3 Dy1 122.155(17) . . ?
O1 Nb3 Dy1 44.12(3) . 6 ?
O1 Nb3 Dy1 44.85(3) . . ?
O1 Nb3 Nb5 122.65(12) . . ?
O1 Nb3 O6 76.07(15) . . ?
O2 Nb3 Dy1 86.33(12) . 6 ?
O2 Nb3 Dy1 82.75(12) . . ?
O2 Nb3 Nb5 141.12(12) . . ?
O2 Nb3 O1 96.17(16) . . ?
O2 Nb3 O5 106.84(18) . . ?
O2 Nb3 O6 171.97(15) . . ?
O2 Nb3 O8 102.61(16) . . ?
O2 Nb3 O10 99.46(17) . . ?
O5 Nb3 Dy1 136.32(13) . . ?
O5 Nb3 Dy1 136.48(14) . 6 ?
O5 Nb3 Nb5 34.32(13) . . ?
O5 Nb3 O1 156.97(17) . . ?
O5 Nb3 O6 80.91(16) . . ?
O5 Nb3 O8 93.24(17) . . ?
O5 Nb3 O10 92.70(17) . . ?
O6 Nb3 Dy1 89.38(7) . 6 ?
O6 Nb3 Dy1 90.16(7) . . ?
O6 Nb3 Nb5 46.59(9) . . ?
O8 Nb3 Dy1 43.26(10) . 6 ?
O8 Nb3 Dy1 126.93(10) . . ?
O8 Nb3 Nb5 86.05(10) . . ?
O8 Nb3 O1 82.26(11) . . ?
O8 Nb3 O6 78.64(10) . . ?
O10 Nb3 Dy1 43.73(11) . . ?
O10 Nb3 Dy1 126.61(11) . 6 ?
O10 Nb3 Nb5 84.90(11) . . ?
O10 Nb3 O1 82.56(11) . . ?
O10 Nb3 O6 77.72(12) . . ?
O10 Nb3 O8 154.36(16) . . ?
Nb1 Nb4 Nb1 63.45(2) 3_665 . ?
Nb1 Nb4 Nb4 59.891(16) 3_665 3_665 ?
Nb1 Nb4 Nb4 59.469(16) . 2_655 ?
Nb1 Nb4 Nb4 91.330(13) 3_665 2_655 ?
Nb1 Nb4 Nb4 91.080(13) . 3_665 ?
Nb4 Nb4 Nb4 60.0 2_655 3_665 ?
O11 Nb4 Nb1 82.00(12) 3_665 . ?
O11 Nb4 Nb1 31.60(12) 3_665 3_665 ?
O11 Nb4 Nb4 122.82(12) 3_665 2_655 ?
O11 Nb4 Nb4 82.42(13) 3_665 3_665 ?
O11 Nb4 O18 77.84(16) 3_665 . ?
O12 Nb4 Nb1 81.62(12) . 3_665 ?
O12 Nb4 Nb1 31.94(12) . . ?
O12 Nb4 Nb4 82.57(13) . 2_655 ?
O12 Nb4 Nb4 122.87(12) . 3_665 ?
O12 Nb4 O11 84.58(17) . 3_665 ?
O12 Nb4 O18 77.89(16) . . ?
O16 Nb4 Nb1 79.32(12) 3_665 3_665 ?
O16 Nb4 Nb1 123.38(12) 3_665 . ?
O16 Nb4 Nb1 79.02(12) . . ?
O16 Nb4 Nb1 123.74(13) . 3_665 ?
O16 Nb4 Nb4 81.89(12) 3_665 2_655 ?
O16 Nb4 Nb4 32.31(12) 3_665 3_665 ?
O16 Nb4 Nb4 81.97(13) . 3_665 ?
O16 Nb4 Nb4 32.42(12) . 2_655 ?
O16 Nb4 O11 155.10(18) . 3_665 ?
O16 Nb4 O11 87.55(18) 3_665 3_665 ?
O16 Nb4 O12 87.74(18) . . ?
O16 Nb4 O12 155.02(17) 3_665 . ?
O16 Nb4 O16 89.5(2) . 3_665 ?
O16 Nb4 O18 77.29(15) 3_665 . ?
O16 Nb4 O18 77.39(16) . . ?
O18 Nb4 Nb1 46.35(10) . 3_665 ?
O18 Nb4 Nb1 46.10(9) . . ?
O18 Nb4 Nb4 44.99(10) . 3_665 ?
O18 Nb4 Nb4 44.99(10) . 2_655 ?
O20 Nb4 Nb1 133.38(16) . . ?
O20 Nb4 Nb1 132.67(16) . 3_665 ?
O20 Nb4 Nb4 136.00(16) . 2_655 ?
O20 Nb4 Nb4 135.54(16) . 3_665 ?
O20 Nb4 O11 101.1(2) . 3_665 ?
O20 Nb4 O12 101.5(2) . . ?
O20 Nb4 O16 103.6(2) . . ?
O20 Nb4 O16 103.2(2) . 3_665 ?
O20 Nb4 O18 178.9(2) . . ?
Nb2 Nb5 Nb2 90.70(2) . 6 ?
Nb2 Nb5 Nb5 59.65(2) 6 6 ?
Nb2 Nb5 Nb5 59.871(18) . 6 ?
Nb3 Nb5 Nb2 61.099(15) . . ?
Nb3 Nb5 Nb2 61.059(16) . 6 ?
Nb3 Nb5 Nb5 90.741(13) . 6 ?
O5 Nb5 Nb2 82.03(11) . . ?
O5 Nb5 Nb2 81.82(13) . 6 ?
O5 Nb5 Nb3 31.95(11) . . ?
O5 Nb5 Nb5 122.69(11) . 6 ?
O5 Nb5 O6 77.08(14) . . ?
O6 Nb5 Nb2 45.304(14) . 6 ?
O6 Nb5 Nb2 45.428(13) . . ?
O6 Nb5 Nb3 45.13(8) . . ?
O6 Nb5 Nb5 45.61(8) . 6 ?
O13 Nb5 Nb2 31.37(11) 6 6 ?
O13 Nb5 Nb2 122.00(12) 6 . ?
O13 Nb5 Nb3 79.55(11) 6 . ?
O13 Nb5 Nb5 81.61(13) 6 6 ?
O13 Nb5 O5 85.48(17) 6 . ?
O13 Nb5 O6 76.58(11) 6 . ?
O13 Nb5 O19 153.68(17) 6 . ?
O15 Nb5 Nb2 80.28(9) . . ?
O15 Nb5 Nb2 80.07(10) . 6 ?
O15 Nb5 Nb3 122.47(14) . . ?
O15 Nb5 Nb5 31.73(14) . 6 ?
O15 Nb5 O5 154.41(18) . . ?
O15 Nb5 O6 77.34(16) . . ?
O15 Nb5 O13 88.38(13) . 6 ?
O15 Nb5 O19 88.50(14) . . ?
O19 Nb5 Nb2 122.55(12) . 6 ?
O19 Nb5 Nb2 31.89(12) . . ?
O19 Nb5 Nb3 80.17(12) . . ?
O19 Nb5 Nb5 82.06(14) . 6 ?
O19 Nb5 O5 86.14(18) . . ?
O19 Nb5 O6 77.25(12) . . ?
O21 Nb5 Nb2 135.60(19) . 6 ?
O21 Nb5 Nb2 133.69(19) . . ?
O21 Nb5 Nb3 132.64(19) . . ?
O21 Nb5 Nb5 136.61(18) . 6 ?
O21 Nb5 O5 100.7(2) . . ?
O21 Nb5 O6 177.6(2) . . ?
O21 Nb5 O13 104.2(2) . 6 ?
O21 Nb5 O15 104.9(2) . . ?
O21 Nb5 O19 101.8(2) . . ?
Dy1 Co1 Dy1 65.59(2) . 3_665 ?
Dy1 Co1 Dy1 65.59(2) . 2_655 ?
Dy1 Co1 Dy1 65.59(2) 2_655 3_665 ?
Nb1 Co1 Dy1 176.41(3) . 3_665 ?
Nb1 Co1 Dy1 112.414(12) 3_665 3_665 ?
Nb1 Co1 Dy1 176.41(3) 3_665 2_655 ?
Nb1 Co1 Dy1 110.955(12) . 2_655 ?
Nb1 Co1 Dy1 112.412(12) 2_655 2_655 ?
Nb1 Co1 Dy1 110.956(12) 2_655 3_665 ?
Nb1 Co1 Dy1 112.412(12) . . ?
Nb1 Co1 Dy1 176.41(3) 2_655 . ?
Nb1 Co1 Dy1 110.956(12) 3_665 . ?
Nb1 Co1 Nb1 70.98(3) . 2_655 ?
Nb1 Co1 Nb1 70.98(3) . 3_665 ?
Nb1 Co1 Nb1 70.98(3) 2_655 3_665 ?
O4 Co1 Dy1 44.34(11) 2_655 . ?
O4 Co1 Dy1 42.51(11) . . ?
O4 Co1 Dy1 44.34(11) . 3_665 ?
O4 Co1 Dy1 42.51(11) 2_655 2_655 ?
O4 Co1 Dy1 90.78(12) . 2_655 ?
O4 Co1 Dy1 44.34(11) 3_665 2_655 ?
O4 Co1 Dy1 90.78(12) 2_655 3_665 ?
O4 Co1 Dy1 42.51(11) 3_665 3_665 ?
O4 Co1 Dy1 90.78(12) 3_665 . ?
O4 Co1 Nb1 85.83(11) . 3_665 ?
O4 Co1 Nb1 135.83(11) . 2_655 ?
O4 Co1 Nb1 135.84(11) 2_655 3_665 ?
O4 Co1 Nb1 136.35(11) . . ?
O4 Co1 Nb1 85.83(11) 2_655 . ?
O4 Co1 Nb1 136.35(11) 2_655 2_655 ?
O4 Co1 Nb1 135.84(11) 3_665 . ?
O4 Co1 Nb1 85.83(11) 3_665 2_655 ?
O4 Co1 Nb1 136.35(11) 3_665 3_665 ?
O4 Co1 O4 86.18(17) 2_655 . ?
O4 Co1 O4 86.18(17) 3_665 . ?
O4 Co1 O4 86.18(17) 2_655 3_665 ?
O7 Co1 Dy1 90.08(12) 3_665 . ?
O7 Co1 Dy1 90.08(12) 2_655 3_665 ?
O7 Co1 Dy1 90.08(12) . 2_655 ?
O7 Co1 Dy1 136.02(12) 2_655 . ?
O7 Co1 Dy1 138.18(12) 2_655 2_655 ?
O7 Co1 Dy1 136.02(12) 3_665 2_655 ?
O7 Co1 Dy1 138.18(12) . . ?
O7 Co1 Dy1 138.18(12) 3_665 3_665 ?
O7 Co1 Dy1 136.02(12) . 3_665 ?
O7 Co1 Nb1 43.52(12) 3_665 . ?
O7 Co1 Nb1 93.31(13) . 3_665 ?
O7 Co1 Nb1 43.52(12) . 2_655 ?
O7 Co1 Nb1 43.36(12) . . ?
O7 Co1 Nb1 43.53(12) 2_655 3_665 ?
O7 Co1 Nb1 93.32(13) 2_655 . ?
O7 Co1 Nb1 43.36(12) 2_655 2_655 ?
O7 Co1 Nb1 93.32(13) 3_665 2_655 ?
O7 Co1 Nb1 43.36(12) 3_665 3_665 ?
O7 Co1 O4 94.59(16) . 2_655 ?
O7 Co1 O4 94.59(16) 2_655 3_665 ?
O7 Co1 O4 94.30(16) 2_655 . ?
O7 Co1 O4 179.12(17) 2_655 2_655 ?
O7 Co1 O4 94.58(16) 3_665 . ?
O7 Co1 O4 179.12(19) 3_665 3_665 ?
O7 Co1 O4 94.30(16) 3_665 2_655 ?
O7 Co1 O4 94.31(16) . 3_665 ?
O7 Co1 O4 179.11(18) . . ?
O7 Co1 O7 84.93(18) 3_665 2_655 ?
O7 Co1 O7 84.93(18) . 2_655 ?
O7 Co1 O7 84.92(18) 3_665 . ?
Na2 Na1 Na2 120.74(17) 2 3_665 ?
O1W Na1 Na2 41.20(11) . 3_665 ?
O1W Na1 Na2 141.98(15) 5 3_665 ?
O1W Na1 Na2 141.97(15) . 2 ?
O1W Na1 Na2 41.20(11) 5 2 ?
O1W Na1 O1W 175.9(3) 5 . ?
O1W Na1 O3W 98.47(19) . 8_566 ?
O1W Na1 O3W 84.76(19) . 12_665 ?
O1W Na1 O3W 84.75(18) 5 8_566 ?
O1W Na1 O3W 98.48(19) 5 12_665 ?
O3W Na1 Na2 87.08(19) 12_665 2 ?
O3W Na1 Na2 43.56(16) 12_665 3_665 ?
O3W Na1 Na2 87.08(19) 8_566 3_665 ?
O3W Na1 Na2 43.56(16) 8_566 2 ?
O3W Na1 O3W 76.7(3) 8_566 12_665 ?
O4W Na1 Na2 96.70(14) . 2 ?
O4W Na1 Na2 126.85(13) . 3_665 ?
O4W Na1 Na2 126.84(13) 5 2 ?
O4W Na1 Na2 96.70(14) 5 3_665 ?
O4W Na1 O1W 91.13(17) 5 . ?
O4W Na1 O1W 85.90(16) 5 5 ?
O4W Na1 O1W 85.90(16) . . ?
O4W Na1 O1W 91.13(17) . 5 ?
O4W Na1 O3W 98.9(2) . 8_566 ?
O4W Na1 O3W 168.95(19) 5 8_566 ?
O4W Na1 O3W 98.9(2) 5 12_665 ?
O4W Na1 O3W 168.95(19) . 12_665 ?
O4W Na1 O4W 87.2(3) 5 . ?
Dy1 O1 Dy1 146.1(2) 6 . ?
Nb3 O1 Dy1 99.87(3) 6 . ?
Nb3 O1 Dy1 98.60(3) 6 6 ?
Nb3 O1 Dy1 98.60(3) . . ?
Nb3 O1 Dy1 99.87(3) . 6 ?
Nb3 O1 Nb3 113.2(2) . 6 ?
Na1 Na2 Na1 119.26(17) 3 2_655 ?
O1W Na2 Na1 141.13(18) 6 2_655 ?
O1W Na2 Na1 41.83(11) 6 3 ?
O1W Na2 Na1 41.83(11) 2_655 2_655 ?
O1W Na2 Na1 141.13(18) 2_655 3 ?
O1W Na2 O1W 176.2(3) 2_655 6 ?
O1W Na2 O3W 84.70(18) 6 7_656 ?
O1W Na2 O3W 98.3(2) 6 11 ?
O1W Na2 O3W 98.3(2) 2_655 7_656 ?
O1W Na2 O3W 84.70(18) 2_655 11 ?
O1W Na2 O5W 87.29(19) 6 5_655 ?
O1W Na2 O5W 90.55(19) 2_655 5_655 ?
O1W Na2 O5W 87.29(19) 2_655 . ?
O1W Na2 O5W 90.55(19) 6 . ?
O3W Na2 Na1 42.87(14) 11 2_655 ?
O3W Na2 Na1 42.87(14) 7_656 3 ?
O3W Na2 Na1 86.33(19) 11 3 ?
O3W Na2 Na1 86.33(19) 7_656 2_655 ?
O3W Na2 O3W 76.0(3) 11 7_656 ?
O5W Na2 Na1 126.76(14) . 2_655 ?
O5W Na2 Na1 126.76(14) 5_655 3 ?
O5W Na2 Na1 88.75(17) . 3 ?
O5W Na2 Na1 88.75(17) 5_655 2_655 ?
O5W Na2 O3W 87.5(2) . 7_656 ?
O5W Na2 O3W 160.4(3) 5_655 7_656 ?
O5W Na2 O3W 87.5(2) 5_655 11 ?
O5W Na2 O3W 160.4(3) . 11 ?
O5W Na2 O5W 110.5(4) . 5_655 ?
Nb3 O2 Dy1 137.94(19) . 3_665 ?
Na2 O1W Na1 96.98(19) 3_665 . ?
Dy1 O3 Dy1 109.00(15) 2_655 3_665 ?
Dy1 O3 Dy1 109.00(15) . 3_665 ?
Dy1 O3 Dy1 109.00(15) 2_655 . ?
Dy1 O4 Dy1 100.08(14) . 3_665 ?
Co1 O4 Dy1 104.46(16) . . ?
Co1 O4 Dy1 102.29(16) . 3_665 ?
Nb3 O5 Nb5 113.7(2) . . ?
Nb2 O6 Nb2 176.1(2) 6 . ?
Nb2 O6 Nb5 88.47(9) . . ?
Nb2 O6 Nb5 88.73(9) 6 . ?
Nb2 O6 Nb5 88.47(9) 6 6 ?
Nb2 O6 Nb5 88.73(9) . 6 ?
Nb3 O6 Nb2 91.36(8) 6 . ?
Nb3 O6 Nb2 91.30(8) . . ?
Nb3 O6 Nb2 91.30(8) 6 6 ?
Nb3 O6 Nb2 91.36(8) . 6 ?
Nb3 O6 Nb3 94.66(18) . 6 ?
Nb3 O6 Nb5 177.06(17) . 6 ?
Nb3 O6 Nb5 88.285(19) . . ?
Nb3 O6 Nb5 177.06(18) 6 . ?
Nb3 O6 Nb5 88.284(19) 6 6 ?
Nb5 O6 Nb5 88.78(17) . 6 ?
Nb1 O7 Nb1 113.68(18) . 2_655 ?
Co1 O7 Nb1 97.39(18) . 2_655 ?
Co1 O7 Nb1 97.57(17) . . ?
Nb2 O8 Dy1 103.05(16) 6 6 ?
Nb3 O8 Dy1 102.15(15) . 6 ?
Nb3 O8 Nb2 112.13(17) . 6 ?
Nb2 O10 Dy1 103.94(15) . . ?
Nb3 O10 Dy1 101.81(16) . . ?
Nb3 O10 Nb2 114.2(2) . . ?
Nb1 O11 Nb4 114.9(2) . 2_655 ?
Nb1 O12 Nb4 114.8(2) . . ?
Nb2 O13 Nb5 116.41(19) . 6 ?
Na1 O3W Na2 93.6(2) 9_656 7_656 ?
Nb5 O15 Nb5 116.5(3) 6 . ?
Nb4 O16 Nb4 115.3(2) . 2_655 ?
Nb1 O18 Nb1 93.43(19) . 3_665 ?
Nb1 O18 Nb1 93.43(19) . 2_655 ?
Nb1 O18 Nb1 93.43(19) 2_655 3_665 ?
Nb4 O18 Nb1 88.01(2) . 3_665 ?
Nb4 O18 Nb1 88.49(2) 3_665 3_665 ?
Nb4 O18 Nb1 177.5(3) 2_655 3_665 ?
Nb4 O18 Nb1 88.01(2) 2_655 . ?
Nb4 O18 Nb1 88.49(2) . . ?
Nb4 O18 Nb1 88.49(2) 2_655 2_655 ?
Nb4 O18 Nb1 88.01(2) 3_665 2_655 ?
Nb4 O18 Nb1 177.5(3) . 2_655 ?
Nb4 O18 Nb1 177.5(3) 3_665 . ?
Nb4 O18 Nb4 90.0(2) 2_655 3_665 ?
Nb4 O18 Nb4 90.0(2) . 3_665 ?
Nb4 O18 Nb4 90.0(2) 2_655 . ?
Nb2 O19 Nb5 115.3(2) . . ?
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 Nb2 3.5122(5) . ?
Dy1 Nb3 3.4523(6) 6 ?
Dy1 Nb3 3.4201(5) . ?
Dy1 Co1 3.3938(11) . ?
Dy1 O1 2.4394(14) . ?
Dy1 O2 2.321(4) 2_655 ?
Dy1 O3 2.258(2) . ?
Dy1 O4 2.368(4) . ?
Dy1 O4 2.428(4) 2_655 ?
Dy1 O8 2.420(4) 6 ?
Dy1 O9 2.411(4) . ?
Dy1 O10 2.415(4) . ?
Nb1 Nb4 3.3225(8) . ?
Nb1 Nb4 3.3083(8) 2_655 ?
Nb1 Co1 3.0030(11) . ?
Nb1 O7 2.085(4) 3_665 ?
Nb1 O7 2.080(4) . ?
Nb1 O11 1.911(4) . ?
Nb1 O12 1.936(4) . ?
Nb1 O17 1.781(5) . ?
Nb1 O18 2.395(4) . ?
Nb2 Nb5 3.3266(7) . ?
Nb2 Nb5 3.3342(9) 6 ?
Nb2 O6 2.3706(6) . ?
Nb2 O8 2.057(4) 6 ?
Nb2 O10 2.034(4) . ?
Nb2 O13 1.938(4) . ?
Nb2 O14 1.787(4) . ?
Nb2 O19 1.945(4) . ?
Nb3 Dy1 3.4522(6) 6 ?
Nb3 Nb5 3.2995(7) . ?
Nb3 O1 2.060(3) . ?
Nb3 O2 1.800(4) . ?
Nb3 O5 1.907(4) . ?
Nb3 O6 2.339(3) . ?
Nb3 O8 2.005(4) . ?
Nb3 O10 1.977(4) . ?
Nb4 Nb1 3.3082(8) 3_665 ?
Nb4 Nb4 3.3476(9) 3_665 ?
Nb4 Nb4 3.3476(9) 2_655 ?
Nb4 O11 2.014(4) 3_665 ?
Nb4 O12 2.008(4) . ?
Nb4 O16 1.984(4) 3_665 ?
Nb4 O16 1.979(4) . ?
Nb4 O18 2.367(4) . ?
Nb4 O20 1.765(5) . ?
Nb5 Nb2 3.3343(9) 6 ?
Nb5 Nb5 3.3547(12) 6 ?
Nb5 O5 2.032(4) . ?
Nb5 O6 2.398(4) . ?
Nb5 O13 1.985(5) 6 ?
Nb5 O15 1.972(3) . ?
Nb5 O19 1.992(5) . ?
Nb5 O21 1.766(5) . ?
Co1 Dy1 3.3939(10) 2_655 ?
Co1 Dy1 3.3938(10) 3_665 ?
Co1 Nb1 3.0030(11) 2_655 ?
Co1 Nb1 3.0030(11) 3_665 ?
Co1 O4 1.910(4) 2_655 ?
Co1 O4 1.910(4) 3_665 ?
Co1 O4 1.910(4) . ?
Co1 O7 1.909(4) 2_655 ?
Co1 O7 1.909(4) 3_665 ?
Co1 O7 1.909(4) . ?
Na1 Na2 3.578(3) 2 ?
Na1 Na2 3.578(3) 3_665 ?
Na1 O1W 2.404(4) . ?
Na1 O1W 2.404(4) 5 ?
Na1 O3W 2.439(6) 12_665 ?
Na1 O3W 2.439(6) 8_566 ?
Na1 O4W 2.354(6) 5 ?
Na1 O4W 2.354(6) . ?
O1 Dy1 2.4393(15) 6 ?
O1 Nb3 2.060(3) 6 ?
Na2 Na1 3.578(3) 3 ?
Na2 Na1 3.578(3) 2_655 ?
Na2 O1W 2.374(4) 2_655 ?
Na2 O1W 2.374(4) 6 ?
Na2 O3W 2.471(7) 7_656 ?
Na2 O3W 2.471(7) 11 ?
Na2 O5W 2.402(8) 5_655 ?
Na2 O5W 2.402(7) . ?
O2 Dy1 2.321(4) 3_665 ?
O1W Na2 2.375(4) 3_665 ?
O3 Dy1 2.258(2) 2_655 ?
O3 Dy1 2.258(2) 3_665 ?
O4 Dy1 2.428(4) 3_665 ?
O6 Nb2 2.3707(6) 6 ?
O6 Nb3 2.339(3) 6 ?
O6 Nb5 2.398(4) 6 ?
O7 Nb1 2.085(4) 2_655 ?
O8 Dy1 2.420(4) 6 ?
O8 Nb2 2.057(4) 6 ?
O11 Nb4 2.014(4) 2_655 ?
O13 Nb5 1.985(5) 6 ?
O3W Na1 2.439(6) 9_656 ?
O3W Na2 2.471(7) 7_656 ?
O15 Nb5 1.972(3) 6 ?
O16 Nb4 1.985(4) 2_655 ?
O18 Nb1 2.395(4) 3_665 ?
O18 Nb1 2.395(4) 2_655 ?
O18 Nb4 2.367(4) 2_655 ?
O18 Nb4 2.367(4) 3_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 -0.005 -0.003 0.000 1545.9 71.9
2 0.000 0.000 0.250 12.2 -1.2
3 -0.003 0.730 0.500 1546.1 73.7
4 0.000 0.000 0.750 12.2 -1.2
