#------------------------------------------------------------------------------
#$Date: 2016-02-21 02:03:34 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/97/2239772.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2239772
loop_
_publ_author_name
'Levytskyy, Volodymyr'
'Babizhetskyy, Volodymyr'
'Kotur, Bohdan'
'Smetana, Volodymyr'
_publ_section_title
;
 Diterbium heptanickel: a crystal structure redetermination
;
_journal_coeditor_code           FJ2679
_journal_issue                   8
_journal_name_full
'Acta Crystallographica Section E Structure Reports Online'
_journal_page_first              i42
_journal_paper_doi               10.1107/S1600536814015384
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'Tb1.96 Ni7'
_chemical_formula_moiety         'Ni7 Tb1.96'
_chemical_formula_sum            'Ni7 Tb1.96'
_chemical_formula_weight         722.72
_chemical_name_systematic
;
Diterbium heptanickel
;
_space_group_crystal_system      hexagonal
_space_group_IT_number           194
_space_group_name_Hall           '-P 6c 2c'
_space_group_name_H-M_alt        'P 63/m m c'
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            4
_cell_length_a                   4.9440(10)
_cell_length_b                   4.9440(10)
_cell_length_c                   24.129(6)
_cell_measurement_reflns_used    7652
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.749
_cell_measurement_theta_min      1.688
_cell_volume                     510.77(19)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement
'SHELXL2013 (Sheldrick, 2008) and WinGX (Farrugia, 2012)'
_computing_structure_solution    'SIR2011 (Burla et al., 2012)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       omega
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0732
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            7652
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.749
_diffrn_reflns_theta_min         1.688
_exptl_absorpt_coefficient_mu    51.783
_exptl_absorpt_correction_T_max  0.74
_exptl_absorpt_correction_T_min  0.50
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            'metallic gray'
_exptl_crystal_density_diffrn    9.398
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description
;
irregular, fragment
;
_exptl_crystal_F_000             1294
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.506
_refine_diff_density_min         -1.761
_refine_ls_extinction_coef       0.00061(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL2013 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     27
_refine_ls_number_reflns         422
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0245
_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)+(0.0109P)²+2.7514P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0353
_refine_ls_wR_factor_ref         0.0407
_reflns_number_gt                313
_reflns_number_total             422
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            fj2679sup1.cf
_cod_data_source_block           I
_cod_original_cell_volume        510.8(2)
_cod_database_code               2239772
_cod_database_fobs_code          2239772
#BEGIN Tags that were not found in dictionaries:
_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           .2013
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y, x-y, z'
'-x+y, -x, z'
'x-y, x, z+1/2'
'y, -x+y, z+1/2'
'x-y, -y, -z'
'-x, -x+y, -z'
'y, x, -z'
'-y, -x, -z+1/2'
'x, x-y, -z+1/2'
'-x+y, y, -z+1/2'
'-x, -y, -z'
'x, y, -z-1/2'
'y, -x+y, -z'
'x-y, x, -z'
'-x+y, -x, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, y, z'
'x, x-y, z'
'-y, -x, z'
'y, x, z-1/2'
'-x, -x+y, z-1/2'
'x-y, -y, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
Ni Ni1 0.16717(13) 0.3343(3) 0.08560(3) 0.0076(2) Uani d 1
Ni Ni2 0.1665(2) 0.3330(4) 0.2500 0.0076(3) Uani d 1
Ni Ni3 0.3333 0.6667 0.16728(6) 0.0088(3) Uani d 1
Tb Tb1 0.3333 0.6667 0.52871(2) 0.0108(2) Uani d 0.962(4)
Tb Tb2 0.3333 0.6667 0.67352(2) 0.00849(16) Uani d 1
Ni Ni4 0.0000 0.0000 0.16750(6) 0.0089(3) Uani d 1
Ni Ni5 0.0000 0.0000 0.0000 0.0081(5) Uani d 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
Ni3 Ni1 Ni4 . . 71.74(4)
Ni3 Ni1 Ni1 . 4_565 59.54(3)
Ni4 Ni1 Ni1 . 4_565 120.53(3)
Ni3 Ni1 Ni1 . 3_665 59.54(3)
Ni4 Ni1 Ni1 . 3_665 120.53(3)
Ni1 Ni1 Ni1 4_565 3_665 60.0
Ni3 Ni1 Ni1 . 3 120.46(3)
Ni4 Ni1 Ni1 . 3 59.47(3)
Ni1 Ni1 Ni1 4_565 3 120.0
Ni1 Ni1 Ni1 3_665 3 180.0
Ni3 Ni1 Ni1 . 4 120.46(3)
Ni4 Ni1 Ni1 . 4 59.47(3)
Ni1 Ni1 Ni1 4_565 4 180.0
Ni1 Ni1 Ni1 3_665 4 120.0
Ni1 Ni1 Ni1 3 4 60.0
Ni3 Ni1 Ni5 . . 178.90(5)
Ni4 Ni1 Ni5 . . 109.36(5)
Ni1 Ni1 Ni5 4_565 . 119.56(2)
Ni1 Ni1 Ni5 3_665 . 119.56(2)
Ni1 Ni1 Ni5 3 . 60.44(2)
Ni1 Ni1 Ni5 4 . 60.44(2)
Ni3 Ni1 Tb1 . 2_664 113.23(3)
Ni4 Ni1 Tb1 . 2_664 113.09(3)
Ni1 Ni1 Tb1 4_565 2_664 116.01(2)
Ni1 Ni1 Tb1 3_665 2_664 64.16(2)
Ni1 Ni1 Tb1 3 2_664 115.84(2)
Ni1 Ni1 Tb1 4 2_664 63.99(2)
Ni5 Ni1 Tb1 . 2_664 66.43(2)
Ni3 Ni1 Tb1 . 2_564 113.23(3)
Ni4 Ni1 Tb1 . 2_564 113.09(3)
Ni1 Ni1 Tb1 4_565 2_564 64.16(2)
Ni1 Ni1 Tb1 3_665 2_564 116.01(2)
Ni1 Ni1 Tb1 3 2_564 63.99(2)
Ni1 Ni1 Tb1 4 2_564 115.84(2)
Ni5 Ni1 Tb1 . 2_564 66.43(2)
Tb1 Ni1 Tb1 2_664 2_564 121.92(4)
Ni3 Ni1 Tb1 . 14_556 116.89(5)
Ni4 Ni1 Tb1 . 14_556 171.37(5)
Ni1 Ni1 Tb1 4_565 14_556 66.606(18)
Ni1 Ni1 Tb1 3_665 14_556 66.606(18)
Ni1 Ni1 Tb1 3 14_556 113.392(18)
Ni1 Ni1 Tb1 4 14_556 113.392(18)
Ni5 Ni1 Tb1 . 14_556 62.01(2)
Tb1 Ni1 Tb1 2_664 14_556 64.488(19)
Tb1 Ni1 Tb1 2_564 14_556 64.490(19)
Ni3 Ni1 Tb2 . 2_664 58.178(19)
Ni4 Ni1 Tb2 . 2_664 58.115(19)
Ni1 Ni1 Tb2 4_565 2_664 112.369(19)
Ni1 Ni1 Tb2 3_665 2_664 67.774(19)
Ni1 Ni1 Tb2 3 2_664 112.228(19)
Ni1 Ni1 Tb2 4 2_664 67.632(19)
Ni5 Ni1 Tb2 . 2_664 122.31(3)
Tb1 Ni1 Tb2 2_664 2_664 69.68(2)
Tb1 Ni1 Tb2 2_564 2_664 168.40(3)
Tb1 Ni1 Tb2 14_556 2_664 125.41(2)
Ni3 Ni1 Tb2 . 2_564 58.179(19)
Ni4 Ni1 Tb2 . 2_564 58.115(19)
Ni1 Ni1 Tb2 4_565 2_564 67.773(19)
Ni1 Ni1 Tb2 3_665 2_564 112.370(19)
Ni1 Ni1 Tb2 3 2_564 67.632(19)
Ni1 Ni1 Tb2 4 2_564 112.228(19)
Ni5 Ni1 Tb2 . 2_564 122.31(3)
Tb1 Ni1 Tb2 2_664 2_564 168.40(3)
Tb1 Ni1 Tb2 2_564 2_564 69.68(2)
Tb1 Ni1 Tb2 14_556 2_564 125.41(2)
Tb2 Ni1 Tb2 2_664 2_564 98.72(3)
Ni4 Ni2 Ni4 14_556 . 108.77(8)
Ni4 Ni2 Ni3 14_556 14_556 71.21(3)
Ni4 Ni2 Ni3 . 14_556 179.98(5)
Ni4 Ni2 Ni3 14_556 . 179.98(11)
Ni4 Ni2 Ni3 . . 71.21(3)
Ni3 Ni2 Ni3 14_556 . 108.81(8)
Ni4 Ni2 Ni2 14_556 3 59.71(3)
Ni4 Ni2 Ni2 . 3 59.72(3)
Ni3 Ni2 Ni2 14_556 3 120.27(3)
Ni3 Ni2 Ni2 . 3 120.27(3)
Ni4 Ni2 Ni2 14_556 4 59.71(3)
Ni4 Ni2 Ni2 . 4 59.72(3)
Ni3 Ni2 Ni2 14_556 4 120.27(3)
Ni3 Ni2 Ni2 . 4 120.27(3)
Ni2 Ni2 Ni2 3 4 60.0
Ni4 Ni2 Ni2 14_556 4_565 120.29(3)
Ni4 Ni2 Ni2 . 4_565 120.28(3)
Ni3 Ni2 Ni2 14_556 4_565 59.73(3)
Ni3 Ni2 Ni2 . 4_565 59.73(3)
Ni2 Ni2 Ni2 3 4_565 120.0
Ni2 Ni2 Ni2 4 4_565 180.0
Ni4 Ni2 Ni2 14_556 3_665 120.29(3)
Ni4 Ni2 Ni2 . 3_665 120.28(3)
Ni3 Ni2 Ni2 14_556 3_665 59.73(3)
Ni3 Ni2 Ni2 . 3_665 59.73(3)
Ni2 Ni2 Ni2 3 3_665 180.0
Ni2 Ni2 Ni2 4 3_665 120.0010(10)
Ni2 Ni2 Ni2 4_565 3_665 60.0
Ni4 Ni2 Tb2 14_556 13_666 60.919(16)
Ni4 Ni2 Tb2 . 13_666 119.12(4)
Ni3 Ni2 Tb2 14_556 13_666 60.876(16)
Ni3 Ni2 Tb2 . 13_666 119.09(4)
Ni2 Ni2 Tb2 3 13_666 113.64(3)
Ni2 Ni2 Tb2 4 13_666 66.40(3)
Ni2 Ni2 Tb2 4_565 13_666 113.60(3)
Ni2 Ni2 Tb2 3_665 13_666 66.36(3)
Ni4 Ni2 Tb2 14_556 2_664 119.12(4)
Ni4 Ni2 Tb2 . 2_664 60.918(16)
Ni3 Ni2 Tb2 14_556 2_664 119.09(4)
Ni3 Ni2 Tb2 . 2_664 60.876(16)
Ni2 Ni2 Tb2 3 2_664 113.64(3)
Ni2 Ni2 Tb2 4 2_664 66.40(3)
Ni2 Ni2 Tb2 4_565 2_664 113.60(3)
Ni2 Ni2 Tb2 3_665 2_664 66.36(3)
Tb2 Ni2 Tb2 13_666 2_664 73.48(2)
Ni4 Ni2 Tb2 14_556 2_564 119.12(4)
Ni4 Ni2 Tb2 . 2_564 60.919(16)
Ni3 Ni2 Tb2 14_556 2_564 119.09(4)
Ni3 Ni2 Tb2 . 2_564 60.876(16)
Ni2 Ni2 Tb2 3 2_564 66.40(3)
Ni2 Ni2 Tb2 4 2_564 113.64(3)
Ni2 Ni2 Tb2 4_565 2_564 66.36(3)
Ni2 Ni2 Tb2 3_665 2_564 113.60(3)
Tb2 Ni2 Tb2 13_666 2_564 179.95(6)
Tb2 Ni2 Tb2 2_664 2_564 106.52(2)
Ni4 Ni2 Tb2 14_556 13_566 60.919(16)
Ni4 Ni2 Tb2 . 13_566 119.12(4)
Ni3 Ni2 Tb2 14_556 13_566 60.877(16)
Ni3 Ni2 Tb2 . 13_566 119.09(4)
Ni2 Ni2 Tb2 3 13_566 66.40(3)
Ni2 Ni2 Tb2 4 13_566 113.64(3)
Ni2 Ni2 Tb2 4_565 13_566 66.36(3)
Ni2 Ni2 Tb2 3_665 13_566 113.60(3)
Tb2 Ni2 Tb2 13_666 13_566 106.52(2)
Tb2 Ni2 Tb2 2_664 13_566 179.95(6)
Tb2 Ni2 Tb2 2_564 13_566 73.48(2)
Ni1 Ni3 Ni1 . 4_565 60.92(5)
Ni1 Ni3 Ni1 . 3_665 60.92(5)
Ni1 Ni3 Ni1 4_565 3_665 60.92(5)
Ni1 Ni3 Ni2 . 4_565 146.063(17)
Ni1 Ni3 Ni2 4_565 4_565 108.58(4)
Ni1 Ni3 Ni2 3_665 4_565 146.064(17)
Ni1 Ni3 Ni2 . 3_665 146.063(17)
Ni1 Ni3 Ni2 4_565 3_665 146.063(17)
Ni1 Ni3 Ni2 3_665 3_665 108.58(4)
Ni2 Ni3 Ni2 4_565 3_665 60.54(6)
Ni1 Ni3 Ni2 . . 108.58(4)
Ni1 Ni3 Ni2 4_565 . 146.063(17)
Ni1 Ni3 Ni2 3_665 . 146.063(17)
Ni2 Ni3 Ni2 4_565 . 60.54(6)
Ni2 Ni3 Ni2 3_665 . 60.54(6)
Ni1 Ni3 Ni4 . 1_565 107.11(4)
Ni1 Ni3 Ni4 4_565 1_565 54.28(4)
Ni1 Ni3 Ni4 3_665 1_565 107.11(4)
Ni2 Ni3 Ni4 4_565 1_565 54.30(5)
Ni2 Ni3 Ni4 3_665 1_565 106.83(4)
Ni2 Ni3 Ni4 . 1_565 106.83(4)
Ni1 Ni3 Ni4 . 1_665 107.11(4)
Ni1 Ni3 Ni4 4_565 1_665 107.11(4)
Ni1 Ni3 Ni4 3_665 1_665 54.28(4)
Ni2 Ni3 Ni4 4_565 1_665 106.83(4)
Ni2 Ni3 Ni4 3_665 1_665 54.30(5)
Ni2 Ni3 Ni4 . 1_665 106.83(4)
Ni4 Ni3 Ni4 1_565 1_665 120.0
Ni1 Ni3 Ni4 . . 54.28(4)
Ni1 Ni3 Ni4 4_565 . 107.11(4)
Ni1 Ni3 Ni4 3_665 . 107.11(4)
Ni2 Ni3 Ni4 4_565 . 106.83(4)
Ni2 Ni3 Ni4 3_665 . 106.83(4)
Ni2 Ni3 Ni4 . . 54.30(5)
Ni4 Ni3 Ni4 1_565 . 120.0
Ni4 Ni3 Ni4 1_665 . 120.0
Ni1 Ni3 Tb2 . 2_664 75.55(2)
Ni1 Ni3 Tb2 4_565 2_664 128.85(6)
Ni1 Ni3 Tb2 3_665 2_664 75.55(2)
Ni2 Ni3 Tb2 4_565 2_664 122.57(6)
Ni2 Ni3 Tb2 3_665 2_664 70.52(2)
Ni2 Ni3 Tb2 . 2_664 70.52(2)
Ni4 Ni3 Tb2 1_565 2_664 176.87(7)
Ni4 Ni3 Tb2 1_665 2_664 60.039(2)
Ni4 Ni3 Tb2 . 2_664 60.040(2)
Ni1 Ni3 Tb2 . 2_674 128.85(6)
Ni1 Ni3 Tb2 4_565 2_674 75.55(2)
Ni1 Ni3 Tb2 3_665 2_674 75.55(2)
Ni2 Ni3 Tb2 4_565 2_674 70.52(2)
Ni2 Ni3 Tb2 3_665 2_674 70.52(2)
Ni2 Ni3 Tb2 . 2_674 122.57(6)
Ni4 Ni3 Tb2 1_565 2_674 60.039(2)
Ni4 Ni3 Tb2 1_665 2_674 60.040(2)
Ni4 Ni3 Tb2 . 2_674 176.87(7)
Tb2 Ni3 Tb2 2_664 2_674 119.725(6)
Ni1 Ni3 Tb2 . 2_564 75.55(2)
Ni1 Ni3 Tb2 4_565 2_564 75.55(2)
Ni1 Ni3 Tb2 3_665 2_564 128.85(6)
Ni2 Ni3 Tb2 4_565 2_564 70.52(2)
Ni2 Ni3 Tb2 3_665 2_564 122.57(6)
Ni2 Ni3 Tb2 . 2_564 70.52(2)
Ni4 Ni3 Tb2 1_565 2_564 60.039(2)
Ni4 Ni3 Tb2 1_665 2_564 176.87(7)
Ni4 Ni3 Tb2 . 2_564 60.040(2)
Tb2 Ni3 Tb2 2_664 2_564 119.725(6)
Tb2 Ni3 Tb2 2_674 2_564 119.724(6)
Ni1 Tb1 Ni1 5_665 6_565 51.68(5)
Ni1 Tb1 Ni1 5_665 2_565 98.43(2)
Ni1 Tb1 Ni1 6_565 2_565 52.01(5)
Ni1 Tb1 Ni1 5_665 5 121.92(4)
Ni1 Tb1 Ni1 6_565 5 98.43(2)
Ni1 Tb1 Ni1 2_565 5 51.68(5)
Ni1 Tb1 Ni1 5_665 2_665 52.01(5)
Ni1 Tb1 Ni1 6_565 2_665 98.43(2)
Ni1 Tb1 Ni1 2_565 2_665 121.92(4)
Ni1 Tb1 Ni1 5 2_665 98.43(2)
Ni1 Tb1 Ni1 5_665 6 98.43(2)
Ni1 Tb1 Ni1 6_565 6 121.92(4)
Ni1 Tb1 Ni1 2_565 6 98.43(2)
Ni1 Tb1 Ni1 5 6 52.01(5)
Ni1 Tb1 Ni1 2_665 6 51.68(5)
Ni1 Tb1 Ni5 5_665 2_565 96.49(2)
Ni1 Tb1 Ni5 6_565 2_565 51.64(2)
Ni1 Tb1 Ni5 2_565 2_565 51.64(2)
Ni1 Tb1 Ni5 5 2_565 96.49(2)
Ni1 Tb1 Ni5 2_665 2_565 148.32(2)
Ni1 Tb1 Ni5 6 2_565 148.32(2)
Ni1 Tb1 Ni5 5_665 2 148.32(2)
Ni1 Tb1 Ni5 6_565 2 148.32(2)
Ni1 Tb1 Ni5 2_565 2 96.49(2)
Ni1 Tb1 Ni5 5 2 51.64(2)
Ni1 Tb1 Ni5 2_665 2 96.49(2)
Ni1 Tb1 Ni5 6 2 51.64(2)
Ni5 Tb1 Ni5 2_565 2 114.616(9)
Ni1 Tb1 Ni5 5_665 2_665 51.64(2)
Ni1 Tb1 Ni5 6_565 2_665 96.49(2)
Ni1 Tb1 Ni5 2_565 2_665 148.32(2)
Ni1 Tb1 Ni5 5 2_665 148.32(2)
Ni1 Tb1 Ni5 2_665 2_665 51.64(2)
Ni1 Tb1 Ni5 6 2_665 96.49(2)
Ni5 Tb1 Ni5 2_565 2_665 114.616(9)
Ni5 Tb1 Ni5 2 2_665 114.617(9)
Ni1 Tb1 Ni1 5_665 17_566 115.511(19)
Ni1 Tb1 Ni1 6_565 17_566 94.85(3)
Ni1 Tb1 Ni1 2_565 17_566 94.85(3)
Ni1 Tb1 Ni1 5 17_566 115.511(19)
Ni1 Tb1 Ni1 2_665 17_566 141.157(16)
Ni1 Tb1 Ni1 6 17_566 141.157(16)
Ni5 Tb1 Ni1 2_565 17_566 49.07(2)
Ni5 Tb1 Ni1 2 17_566 90.753(19)
Ni5 Tb1 Ni1 2_665 17_566 90.753(19)
Ni1 Tb1 Ni1 5_665 14_556 141.157(16)
Ni1 Tb1 Ni1 6_565 14_556 141.157(16)
Ni1 Tb1 Ni1 2_565 14_556 115.511(19)
Ni1 Tb1 Ni1 5 14_556 94.85(3)
Ni1 Tb1 Ni1 2_665 14_556 115.511(19)
Ni1 Tb1 Ni1 6 14_556 94.85(3)
Ni5 Tb1 Ni1 2_565 14_556 90.753(18)
Ni5 Tb1 Ni1 2 14_556 49.07(2)
Ni5 Tb1 Ni1 2_665 14_556 90.753(19)
Ni1 Tb1 Ni1 17_566 14_556 46.79(4)
Ni1 Tb1 Ni1 5_665 18_666 94.85(3)
Ni1 Tb1 Ni1 6_565 18_666 115.511(19)
Ni1 Tb1 Ni1 2_565 18_666 141.157(16)
Ni1 Tb1 Ni1 5 18_666 141.157(16)
Ni1 Tb1 Ni1 2_665 18_666 94.85(3)
Ni1 Tb1 Ni1 6 18_666 115.511(19)
Ni5 Tb1 Ni1 2_565 18_666 90.753(19)
Ni5 Tb1 Ni1 2 18_666 90.753(18)
Ni5 Tb1 Ni1 2_665 18_666 49.07(2)
Ni1 Tb1 Ni1 17_566 18_666 46.79(4)
Ni1 Tb1 Ni1 14_556 18_666 46.79(4)
Ni4 Tb2 Ni4 2_565 2 119.744(6)
Ni4 Tb2 Ni4 2_565 2_665 119.744(6)
Ni4 Tb2 Ni4 2 2_665 119.744(6)
Ni4 Tb2 Ni3 2_565 2_665 174.07(5)
Ni4 Tb2 Ni3 2 2_665 59.9120(10)
Ni4 Tb2 Ni3 2_665 2_665 59.9120(10)
Ni4 Tb2 Ni3 2_565 2_565 59.911(2)
Ni4 Tb2 Ni3 2 2_565 59.912(2)
Ni4 Tb2 Ni3 2_665 2_565 174.07(5)
Ni3 Tb2 Ni3 2_665 2_565 119.726(6)
Ni4 Tb2 Ni3 2_565 2_675 59.911(2)
Ni4 Tb2 Ni3 2 2_675 174.07(5)
Ni4 Tb2 Ni3 2_665 2_675 59.9120(10)
Ni3 Tb2 Ni3 2_665 2_675 119.726(6)
Ni3 Tb2 Ni3 2_565 2_675 119.725(6)
Ni4 Tb2 Ni2 2_565 15_566 48.48(3)
Ni4 Tb2 Ni2 2 15_566 136.32(4)
Ni4 Tb2 Ni2 2_665 15_566 91.77(4)
Ni3 Tb2 Ni2 2_665 15_566 136.45(4)
Ni3 Tb2 Ni2 2_565 15_566 91.78(4)
Ni3 Tb2 Ni2 2_675 15_566 48.60(3)
Ni4 Tb2 Ni2 2_565 16_556 91.77(4)
Ni4 Tb2 Ni2 2 16_556 48.48(3)
Ni4 Tb2 Ni2 2_665 16_556 136.32(4)
Ni3 Tb2 Ni2 2_665 16_556 91.78(4)
Ni3 Tb2 Ni2 2_565 16_556 48.60(3)
Ni3 Tb2 Ni2 2_675 16_556 136.45(4)
Ni2 Tb2 Ni2 15_566 16_556 87.891(17)
Ni4 Tb2 Ni2 2_565 13_666 136.32(4)
Ni4 Tb2 Ni2 2 13_666 91.77(4)
Ni4 Tb2 Ni2 2_665 13_666 48.48(3)
Ni3 Tb2 Ni2 2_665 13_666 48.60(3)
Ni3 Tb2 Ni2 2_565 13_666 136.45(4)
Ni3 Tb2 Ni2 2_675 13_666 91.78(4)
Ni2 Tb2 Ni2 15_566 13_666 87.891(17)
Ni2 Tb2 Ni2 16_556 13_666 87.891(17)
Ni4 Tb2 Ni2 2_565 16_666 91.77(4)
Ni4 Tb2 Ni2 2 16_666 136.32(4)
Ni4 Tb2 Ni2 2_665 16_666 48.48(3)
Ni3 Tb2 Ni2 2_665 16_666 91.78(4)
Ni3 Tb2 Ni2 2_565 16_666 136.45(4)
Ni3 Tb2 Ni2 2_675 16_666 48.60(3)
Ni2 Tb2 Ni2 15_566 16_666 47.29(6)
Ni2 Tb2 Ni2 16_556 16_666 106.52(2)
Ni2 Tb2 Ni2 13_666 16_666 47.19(6)
Ni4 Tb2 Ni2 2_565 13_566 48.48(3)
Ni4 Tb2 Ni2 2 13_566 91.77(4)
Ni4 Tb2 Ni2 2_665 13_566 136.32(4)
Ni3 Tb2 Ni2 2_665 13_566 136.45(4)
Ni3 Tb2 Ni2 2_565 13_566 48.60(3)
Ni3 Tb2 Ni2 2_675 13_566 91.78(4)
Ni2 Tb2 Ni2 15_566 13_566 47.19(6)
Ni2 Tb2 Ni2 16_556 13_566 47.29(6)
Ni2 Tb2 Ni2 13_666 13_566 106.52(2)
Ni2 Tb2 Ni2 16_666 13_566 87.891(17)
Ni4 Tb2 Ni2 2_565 15_556 136.32(4)
Ni4 Tb2 Ni2 2 15_556 48.48(3)
Ni4 Tb2 Ni2 2_665 15_556 91.77(4)
Ni3 Tb2 Ni2 2_665 15_556 48.60(3)
Ni3 Tb2 Ni2 2_565 15_556 91.78(4)
Ni3 Tb2 Ni2 2_675 15_556 136.45(4)
Ni2 Tb2 Ni2 15_566 15_556 106.52(2)
Ni2 Tb2 Ni2 16_556 15_556 47.19(6)
Ni2 Tb2 Ni2 13_666 15_556 47.29(6)
Ni2 Tb2 Ni2 16_666 15_556 87.891(17)
Ni2 Tb2 Ni2 13_566 15_556 87.891(17)
Ni1 Ni4 Ni1 . 3 61.06(5)
Ni1 Ni4 Ni1 . 4 61.06(5)
Ni1 Ni4 Ni1 3 4 61.06(5)
Ni1 Ni4 Ni2 . . 108.47(4)
Ni1 Ni4 Ni2 3 . 146.016(17)
Ni1 Ni4 Ni2 4 . 146.016(17)
Ni1 Ni4 Ni2 . 4 146.016(17)
Ni1 Ni4 Ni2 3 4 146.015(17)
Ni1 Ni4 Ni2 4 4 108.47(4)
Ni2 Ni4 Ni2 . 4 60.57(6)
Ni1 Ni4 Ni2 . 3 146.015(17)
Ni1 Ni4 Ni2 3 3 108.47(4)
Ni1 Ni4 Ni2 4 3 146.016(17)
Ni2 Ni4 Ni2 . 3 60.57(6)
Ni2 Ni4 Ni2 4 3 60.57(6)
Ni1 Ni4 Ni3 . 1_445 106.97(4)
Ni1 Ni4 Ni3 3 1_445 53.98(4)
Ni1 Ni4 Ni3 4 1_445 106.97(4)
Ni2 Ni4 Ni3 . 1_445 107.02(4)
Ni2 Ni4 Ni3 4 1_445 107.02(4)
Ni2 Ni4 Ni3 3 1_445 54.49(5)
Ni1 Ni4 Ni3 . . 53.98(4)
Ni1 Ni4 Ni3 3 . 106.97(4)
Ni1 Ni4 Ni3 4 . 106.97(4)
Ni2 Ni4 Ni3 . . 54.49(5)
Ni2 Ni4 Ni3 4 . 107.02(4)
Ni2 Ni4 Ni3 3 . 107.02(4)
Ni3 Ni4 Ni3 1_445 . 120.0
Ni1 Ni4 Ni3 . 1_545 106.97(4)
Ni1 Ni4 Ni3 3 1_545 106.97(4)
Ni1 Ni4 Ni3 4 1_545 53.98(4)
Ni2 Ni4 Ni3 . 1_545 107.02(4)
Ni2 Ni4 Ni3 4 1_545 54.49(5)
Ni2 Ni4 Ni3 3 1_545 107.02(4)
Ni3 Ni4 Ni3 1_445 1_545 120.0
Ni3 Ni4 Ni3 . 1_545 120.0
Ni1 Ni4 Tb2 . 2_664 75.42(2)
Ni1 Ni4 Tb2 3 2_664 128.83(6)
Ni1 Ni4 Tb2 4 2_664 75.42(2)
Ni2 Ni4 Tb2 . 2_664 70.60(2)
Ni2 Ni4 Tb2 4 2_664 70.60(2)
Ni2 Ni4 Tb2 3 2_664 122.70(6)
Ni3 Ni4 Tb2 1_445 2_664 177.19(7)
Ni3 Ni4 Tb2 . 2_664 60.049(2)
Ni3 Ni4 Tb2 1_545 2_664 60.049(2)
Ni1 Ni4 Tb2 . 2_554 128.83(6)
Ni1 Ni4 Tb2 3 2_554 75.42(2)
Ni1 Ni4 Tb2 4 2_554 75.42(2)
Ni2 Ni4 Tb2 . 2_554 122.70(6)
Ni2 Ni4 Tb2 4 2_554 70.60(2)
Ni2 Ni4 Tb2 3 2_554 70.60(2)
Ni3 Ni4 Tb2 1_445 2_554 60.048(2)
Ni3 Ni4 Tb2 . 2_554 177.19(7)
Ni3 Ni4 Tb2 1_545 2_554 60.049(2)
Tb2 Ni4 Tb2 2_664 2_554 119.745(6)
Ni1 Ni4 Tb2 . 2_564 75.42(2)
Ni1 Ni4 Tb2 3 2_564 75.42(2)
Ni1 Ni4 Tb2 4 2_564 128.83(6)
Ni2 Ni4 Tb2 . 2_564 70.60(2)
Ni2 Ni4 Tb2 4 2_564 122.70(6)
Ni2 Ni4 Tb2 3 2_564 70.60(2)
Ni3 Ni4 Tb2 1_445 2_564 60.049(2)
Ni3 Ni4 Tb2 . 2_564 60.049(2)
Ni3 Ni4 Tb2 1_545 2_564 177.19(7)
Tb2 Ni4 Tb2 2_664 2_564 119.743(6)
Tb2 Ni4 Tb2 2_554 2_564 119.743(6)
Ni1 Ni5 Ni1 13 16 59.12(4)
Ni1 Ni5 Ni1 13 4 120.88(4)
Ni1 Ni5 Ni1 16 4 180.00(2)
Ni1 Ni5 Ni1 13 3 120.88(4)
Ni1 Ni5 Ni1 16 3 120.88(4)
Ni1 Ni5 Ni1 4 3 59.12(4)
Ni1 Ni5 Ni1 13 15 59.12(4)
Ni1 Ni5 Ni1 16 15 59.12(4)
Ni1 Ni5 Ni1 4 15 120.88(4)
Ni1 Ni5 Ni1 3 15 180.00(2)
Ni1 Ni5 Ni1 13 . 180.0
Ni1 Ni5 Ni1 16 . 120.88(4)
Ni1 Ni5 Ni1 4 . 59.12(4)
Ni1 Ni5 Ni1 3 . 59.12(4)
Ni1 Ni5 Ni1 15 . 120.88(4)
Ni1 Ni5 Tb1 13 14_446 61.922(12)
Ni1 Ni5 Tb1 16 14_446 61.922(12)
Ni1 Ni5 Tb1 4 14_446 118.078(12)
Ni1 Ni5 Tb1 3 14_446 68.92(3)
Ni1 Ni5 Tb1 15 14_446 111.08(3)
Ni1 Ni5 Tb1 . 14_446 118.078(12)
Ni1 Ni5 Tb1 13 2_664 118.078(12)
Ni1 Ni5 Tb1 16 2_664 118.078(12)
Ni1 Ni5 Tb1 4 2_664 61.922(12)
Ni1 Ni5 Tb1 3 2_664 111.08(3)
Ni1 Ni5 Tb1 15 2_664 68.92(3)
Ni1 Ni5 Tb1 . 2_664 61.922(12)
Tb1 Ni5 Tb1 14_446 2_664 180.00(2)
Ni1 Ni5 Tb1 13 14_556 111.08(3)
Ni1 Ni5 Tb1 16 14_556 61.922(12)
Ni1 Ni5 Tb1 4 14_556 118.078(12)
Ni1 Ni5 Tb1 3 14_556 118.078(12)
Ni1 Ni5 Tb1 15 14_556 61.922(12)
Ni1 Ni5 Tb1 . 14_556 68.92(3)
Tb1 Ni5 Tb1 14_446 14_556 114.616(9)
Tb1 Ni5 Tb1 2_664 14_556 65.384(9)
Ni1 Ni5 Tb1 13 2_554 68.92(3)
Ni1 Ni5 Tb1 16 2_554 118.078(12)
Ni1 Ni5 Tb1 4 2_554 61.922(12)
Ni1 Ni5 Tb1 3 2_554 61.922(12)
Ni1 Ni5 Tb1 15 2_554 118.078(12)
Ni1 Ni5 Tb1 . 2_554 111.08(3)
Tb1 Ni5 Tb1 14_446 2_554 65.384(9)
Tb1 Ni5 Tb1 2_664 2_554 114.616(9)
Tb1 Ni5 Tb1 14_556 2_554 180.00(2)
Ni1 Ni5 Tb1 13 2_564 118.078(12)
Ni1 Ni5 Tb1 16 2_564 68.92(3)
Ni1 Ni5 Tb1 4 2_564 111.08(3)
Ni1 Ni5 Tb1 3 2_564 61.922(12)
Ni1 Ni5 Tb1 15 2_564 118.078(12)
Ni1 Ni5 Tb1 . 2_564 61.922(12)
Tb1 Ni5 Tb1 14_446 2_564 65.385(9)
Tb1 Ni5 Tb1 2_664 2_564 114.615(9)
Tb1 Ni5 Tb1 14_556 2_564 65.385(9)
Tb1 Ni5 Tb1 2_554 2_564 114.615(9)
Ni1 Ni5 Tb1 13 14_546 61.922(12)
Ni1 Ni5 Tb1 16 14_546 111.08(3)
Ni1 Ni5 Tb1 4 14_546 68.92(3)
Ni1 Ni5 Tb1 3 14_546 118.078(12)
Ni1 Ni5 Tb1 15 14_546 61.922(12)
Ni1 Ni5 Tb1 . 14_546 118.078(12)
Tb1 Ni5 Tb1 14_446 14_546 114.615(9)
Tb1 Ni5 Tb1 2_664 14_546 65.385(9)
Tb1 Ni5 Tb1 14_556 14_546 114.615(9)
Tb1 Ni5 Tb1 2_554 14_546 65.385(9)
Tb1 Ni5 Tb1 2_564 14_546 180.00(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Ni1 Ni3 . 2.4309(15)
Ni1 Ni4 . 2.4403(15)
Ni1 Ni1 4_565 2.465(2)
Ni1 Ni1 3_665 2.465(2)
Ni1 Ni1 3 2.479(2)
Ni1 Ni1 4 2.479(2)
Ni1 Ni5 . 2.5129(10)
Ni1 Tb1 2_664 2.8274(7)
Ni1 Tb1 2_564 2.8275(7)
Ni1 Tb1 14_556 3.1036(12)
Ni1 Tb2 2_664 3.2576(8)
Ni1 Tb2 2_564 3.2576(8)
Ni2 Ni4 14_556 2.4485(16)
Ni2 Ni4 . 2.4486(16)
Ni2 Ni3 14_556 2.4545(16)
Ni2 Ni3 . 2.4545(16)
Ni2 Ni2 3 2.470(3)
Ni2 Ni2 4 2.470(3)
Ni2 Ni2 4_565 2.474(3)
Ni2 Ni2 3_665 2.474(3)
Ni2 Tb2 13_666 3.0848(6)
Ni2 Tb2 2_664 3.0848(6)
Ni2 Tb2 2_564 3.0848(6)
Ni2 Tb2 13_566 3.0848(6)
Ni3 Ni1 4_565 2.4310(15)
Ni3 Ni1 3_665 2.4310(15)
Ni3 Ni2 4_565 2.4545(16)
Ni3 Ni2 3_665 2.4545(16)
Ni3 Ni4 1_565 2.8544(6)
Ni3 Ni4 1_665 2.8544(6)
Ni3 Ni4 . 2.8544(6)
Ni3 Tb2 2_664 2.8584(6)
Ni3 Tb2 2_674 2.8584(6)
Ni3 Tb2 2_564 2.8584(6)
Tb1 Ni1 5_665 2.8274(7)
Tb1 Ni1 6_565 2.8274(7)
Tb1 Ni1 2_565 2.8274(7)
Tb1 Ni1 5 2.8274(7)
Tb1 Ni1 2_665 2.8274(7)
Tb1 Ni1 6 2.8274(7)
Tb1 Ni5 2_565 2.9373(6)
Tb1 Ni5 2 2.9373(6)
Tb1 Ni5 2_665 2.9373(6)
Tb1 Ni1 17_566 3.1036(12)
Tb1 Ni1 14_556 3.1036(12)
Tb1 Ni1 18_666 3.1036(12)
Tb2 Ni4 2_565 2.8581(6)
Tb2 Ni4 2 2.8581(6)
Tb2 Ni4 2_665 2.8581(6)
Tb2 Ni3 2_665 2.8584(6)
Tb2 Ni3 2_565 2.8584(6)
Tb2 Ni3 2_675 2.8584(6)
Tb2 Ni2 15_566 3.0848(6)
Tb2 Ni2 16_556 3.0848(6)
Tb2 Ni2 13_666 3.0848(6)
Tb2 Ni2 16_666 3.0849(6)
Tb2 Ni2 13_566 3.0849(6)
Tb2 Ni2 15_556 3.0849(6)
Ni4 Ni1 3 2.4403(15)
Ni4 Ni1 4 2.4403(15)
Ni4 Ni2 4 2.4486(16)
Ni4 Ni2 3 2.4486(16)
Ni4 Ni3 1_445 2.8544(6)
Ni4 Ni3 1_545 2.8544(6)
Ni4 Tb2 2_664 2.8581(6)
Ni4 Tb2 2_554 2.8581(6)
Ni4 Tb2 2_564 2.8581(6)
Ni5 Ni1 13 2.5129(10)
Ni5 Ni1 16 2.5129(10)
Ni5 Ni1 4 2.5129(10)
Ni5 Ni1 3 2.5129(10)
Ni5 Ni1 15 2.5129(10)
Ni5 Tb1 14_446 2.9373(6)
Ni5 Tb1 2_664 2.9373(6)
Ni5 Tb1 14_556 2.9373(6)
Ni5 Tb1 2_554 2.9373(6)
Ni5 Tb1 2_564 2.9373(6)
Ni5 Tb1 14_546 2.9373(6)
