#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:46:51 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179204 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/38/4313822.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_4313822
loop_
_publ_author_name
'Alexey I. Baranov'
'Lars A. Kloo'
'Andrei V. Olenev'
'Boris A. Popovkin'
'Anatoli I. Romanenko'
_publ_contact_author
;
         Boris A. Popovkin
         Inorganic Synthesis Laboratory
         Moscow State University
         Leninskie Gory
         119992 Moscow
         Russia
;
_publ_section_title
;
 Quasi-1D Cations 1∞[Ni8Bi8S]n+ of Variable Charge: Infinite Columns
 1∞[Ni8Bi8S]2+ in the Novel Compound Ni8Bi8SI2
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3988
_journal_page_last               3993
_journal_paper_doi               10.1021/ic0340332
_journal_volume                  42
_journal_year                    2003
_chemical_formula_moiety         'Bi8 Ni8 S, I2'
_chemical_formula_sum            'Bi8 I2 Ni8 S'
_chemical_formula_weight         2427.38
_chemical_melting_point          ?
_chemical_name_common            'nickel bismuth sulphidoiodide'
_chemical_name_systematic        'nickel bismuth sulphidoiodide'
_space_group_IT_number           58
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2 2n'
_symmetry_space_group_name_H-M   'P n n m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.925(2)
_cell_length_b                   21.575(4)
_cell_length_c                   4.1580(10)
_cell_measurement_reflns_used    1182
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.64
_cell_measurement_theta_min      2.20
_cell_volume                     890.4(3)
_computing_cell_refinement       'KappaCCD (Nonius)'
_computing_data_collection       'KappaCCD (Nonius)'
_computing_data_reduction        Denzo
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       ω--2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56090
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0657
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1182
_diffrn_reflns_theta_full        21.64
_diffrn_reflns_theta_max         21.64
_diffrn_reflns_theta_min         2.20
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    49.303
_exptl_absorpt_correction_T_max  0.611
_exptl_absorpt_correction_T_min  0.228
_exptl_absorpt_correction_type   semiempirical
_exptl_absorpt_process_details   ScalePack
_exptl_crystal_colour            silver
_exptl_crystal_density_diffrn    9.054
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2020
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.025
_exptl_crystal_size_min          0.01
_refine_diff_density_max         5.829
_refine_diff_density_min         -6.054
_refine_diff_density_rms         0.984
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     60
_refine_ls_number_reflns         1182
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0817
_refine_ls_R_factor_gt           0.0536
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0532P)²+150.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1210
_refine_ls_wR_factor_ref         0.1375
_reflns_number_gt                906
_reflns_number_total             1182
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0340332.cif
_cod_data_source_block           xl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               4313822
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'x-1/2, -y-1/2, z-1/2'
'-x-1/2, y-1/2, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Bi1 Bi 0.87915(14) 0.33402(6) 0.0000 0.0163(3) Uani 1 2 d S . .
Bi2 Bi 0.64424(13) 0.55283(7) -1.0000 0.0152(3) Uani 1 2 d S . .
Bi3 Bi 0.66654(13) 0.42087(7) -0.5000 0.0162(3) Uani 1 2 d S . .
Bi4 Bi 1.17273(14) 0.34360(6) -0.5000 0.0163(3) Uani 1 2 d S . .
I5 I 0.5050(3) 0.70389(14) -1.0000 0.0318(7) Uani 1 2 d S . .
Ni6 Ni 0.9390(5) 0.4112(2) -0.5000 0.0127(9) Uani 1 2 d S . .
Ni7 Ni 1.0886(5) 0.4143(2) 0.0000 0.0134(10) Uani 1 2 d S . .
Ni8 Ni 0.8118(5) 0.5299(2) -1.5000 0.0135(9) Uani 1 2 d S . .
Ni9 Ni 0.8244(5) 0.4584(2) 0.0000 0.0141(10) Uani 1 2 d S . .
S1 S 1.0000 0.5000 -0.756(5) 0.014(3) Uani 0.50 2 d SPU . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
S S 0.0826 0.0763 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3147 0.7232 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Bi Bi -1.3494 7.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.8919 1.1868 '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
Ni7 Bi1 Ni6 56.10(10) . . ?
Ni7 Bi1 Ni6 56.10(10) . 1_556 ?
Ni6 Bi1 Ni6 99.27(16) . 1_556 ?
Ni7 Bi1 Ni9 61.65(15) . . ?
Ni6 Bi1 Ni9 56.32(10) . . ?
Ni6 Bi1 Ni9 56.32(10) 1_556 . ?
Ni7 Bi1 Bi3 96.91(9) . 1_556 ?
Ni6 Bi1 Bi3 104.89(10) . 1_556 ?
Ni6 Bi1 Bi3 49.70(10) 1_556 1_556 ?
Ni9 Bi1 Bi3 49.95(7) . 1_556 ?
Ni7 Bi1 Bi3 96.91(9) . . ?
Ni6 Bi1 Bi3 49.70(10) . . ?
Ni6 Bi1 Bi3 104.89(10) 1_556 . ?
Ni9 Bi1 Bi3 49.95(7) . . ?
Bi3 Bi1 Bi3 72.76(4) 1_556 . ?
Ni7 Bi1 Bi4 48.60(7) . . ?
Ni6 Bi1 Bi4 49.15(10) . . ?
Ni6 Bi1 Bi4 103.27(10) 1_556 . ?
Ni9 Bi1 Bi4 96.02(9) . . ?
Bi3 Bi1 Bi4 143.35(5) 1_556 . ?
Bi3 Bi1 Bi4 96.58(3) . . ?
Ni7 Bi1 Bi4 48.60(7) . 1_556 ?
Ni6 Bi1 Bi4 103.27(10) . 1_556 ?
Ni6 Bi1 Bi4 49.16(10) 1_556 1_556 ?
Ni9 Bi1 Bi4 96.02(9) . 1_556 ?
Bi3 Bi1 Bi4 96.58(3) 1_556 1_556 ?
Bi3 Bi1 Bi4 143.35(5) . 1_556 ?
Bi4 Bi1 Bi4 70.88(4) . 1_556 ?
Ni8 Bi2 Ni8 100.30(16) . 1_556 ?
Ni8 Bi2 Ni9 57.14(10) . 1_554 ?
Ni8 Bi2 Ni9 57.14(10) 1_556 1_554 ?
Ni8 Bi2 Ni7 56.91(10) . 5_764 ?
Ni8 Bi2 Ni7 56.91(10) 1_556 5_764 ?
Ni9 Bi2 Ni7 63.71(15) 1_554 5_764 ?
Ni8 Bi2 Bi3 105.42(10) . . ?
Ni8 Bi2 Bi3 50.37(10) 1_556 . ?
Ni9 Bi2 Bi3 49.67(7) 1_554 . ?
Ni7 Bi2 Bi3 98.50(9) 5_764 . ?
Ni8 Bi2 Bi3 50.37(10) . 1_554 ?
Ni8 Bi2 Bi3 105.42(10) 1_556 1_554 ?
Ni9 Bi2 Bi3 49.67(7) 1_554 1_554 ?
Ni7 Bi2 Bi3 98.50(9) 5_764 1_554 ?
Bi3 Bi2 Bi3 72.11(4) . 1_554 ?
Ni8 Bi2 Bi4 104.50(10) . 5_764 ?
Ni8 Bi2 Bi4 49.58(10) 1_556 5_764 ?
Ni9 Bi2 Bi4 97.79(9) 1_554 5_764 ?
Ni7 Bi2 Bi4 48.95(7) 5_764 5_764 ?
Bi3 Bi2 Bi4 97.50(3) . 5_764 ?
Bi3 Bi2 Bi4 145.04(5) 1_554 5_764 ?
Ni8 Bi2 Bi4 49.58(10) . 5_763 ?
Ni8 Bi2 Bi4 104.50(10) 1_556 5_763 ?
Ni9 Bi2 Bi4 97.79(9) 1_554 5_763 ?
Ni7 Bi2 Bi4 48.95(7) 5_764 5_763 ?
Bi3 Bi2 Bi4 145.04(5) . 5_763 ?
Bi3 Bi2 Bi4 97.50(3) 1_554 5_763 ?
Bi4 Bi2 Bi4 71.65(4) 5_764 5_763 ?
Ni8 Bi2 Bi2 111.50(10) . 5_663 ?
Ni8 Bi2 Bi2 111.50(10) 1_556 5_663 ?
Ni9 Bi2 Bi2 92.74(12) 1_554 5_663 ?
Ni7 Bi2 Bi2 156.45(12) 5_764 5_663 ?
Bi3 Bi2 Bi2 63.06(4) . 5_663 ?
Bi3 Bi2 Bi2 63.06(4) 1_554 5_663 ?
Bi4 Bi2 Bi2 142.37(3) 5_764 5_663 ?
Bi4 Bi2 Bi2 142.37(3) 5_763 5_663 ?
Ni6 Bi3 Ni9 56.63(10) . 1_554 ?
Ni6 Bi3 Ni9 56.63(10) . . ?
Ni9 Bi3 Ni9 99.39(16) 1_554 . ?
Ni6 Bi3 Ni8 62.92(14) . 1_556 ?
Ni9 Bi3 Ni8 56.40(10) 1_554 1_556 ?
Ni9 Bi3 Ni8 56.40(10) . 1_556 ?
Ni6 Bi3 Bi1 50.09(7) . . ?
Ni9 Bi3 Bi1 105.37(10) 1_554 . ?
Ni9 Bi3 Bi1 50.23(10) . . ?
Ni8 Bi3 Bi1 98.11(9) 1_556 . ?
Ni6 Bi3 Bi1 50.09(7) . 1_554 ?
Ni9 Bi3 Bi1 50.23(10) 1_554 1_554 ?
Ni9 Bi3 Bi1 105.36(10) . 1_554 ?
Ni8 Bi3 Bi1 98.11(9) 1_556 1_554 ?
Bi1 Bi3 Bi1 72.76(4) . 1_554 ?
Ni6 Bi3 Bi2 97.17(9) . 1_556 ?
Ni9 Bi3 Bi2 104.22(10) 1_554 1_556 ?
Ni9 Bi3 Bi2 49.30(10) . 1_556 ?
Ni8 Bi3 Bi2 49.13(7) 1_556 1_556 ?
Bi1 Bi3 Bi2 96.86(3) . 1_556 ?
Bi1 Bi3 Bi2 144.86(5) 1_554 1_556 ?
Ni6 Bi3 Bi2 97.17(9) . . ?
Ni9 Bi3 Bi2 49.30(10) 1_554 . ?
Ni9 Bi3 Bi2 104.22(10) . . ?
Ni8 Bi3 Bi2 49.13(7) 1_556 . ?
Bi1 Bi3 Bi2 144.86(5) . . ?
Bi1 Bi3 Bi2 96.86(3) 1_554 . ?
Bi2 Bi3 Bi2 72.11(4) 1_556 . ?
Ni7 Bi4 Ni7 100.18(16) . 1_554 ?
Ni7 Bi4 Ni8 57.01(10) . 5_763 ?
Ni7 Bi4 Ni8 57.01(10) 1_554 5_763 ?
Ni7 Bi4 Ni6 55.92(9) . . ?
Ni7 Bi4 Ni6 55.92(9) 1_554 . ?
Ni8 Bi4 Ni6 61.08(14) 5_763 . ?
Ni7 Bi4 Bi2 49.81(10) . 5_764 ?
Ni7 Bi4 Bi2 104.64(10) 1_554 5_764 ?
Ni8 Bi4 Bi2 48.94(7) 5_763 5_764 ?
Ni6 Bi4 Bi2 95.64(9) . 5_764 ?
Ni7 Bi4 Bi2 104.64(10) . 5_763 ?
Ni7 Bi4 Bi2 49.81(10) 1_554 5_763 ?
Ni8 Bi4 Bi2 48.94(7) 5_763 5_763 ?
Ni6 Bi4 Bi2 95.64(9) . 5_763 ?
Bi2 Bi4 Bi2 71.65(4) 5_764 5_763 ?
Ni7 Bi4 Bi1 103.10(10) . 1_554 ?
Ni7 Bi4 Bi1 48.48(10) 1_554 1_554 ?
Ni8 Bi4 Bi1 95.92(9) 5_763 1_554 ?
Ni6 Bi4 Bi1 48.90(7) . 1_554 ?
Bi2 Bi4 Bi1 142.31(5) 5_764 1_554 ?
Bi2 Bi4 Bi1 96.46(3) 5_763 1_554 ?
Ni7 Bi4 Bi1 48.48(10) . . ?
Ni7 Bi4 Bi1 103.10(10) 1_554 . ?
Ni8 Bi4 Bi1 95.92(9) 5_763 . ?
Ni6 Bi4 Bi1 48.90(7) . . ?
Bi2 Bi4 Bi1 96.46(3) 5_764 . ?
Bi2 Bi4 Bi1 142.31(5) 5_763 . ?
Bi1 Bi4 Bi1 70.88(4) 1_554 . ?
S1 Ni6 S1 55.8(9) . 5_764 ?
S1 Ni6 Ni7 101.8(4) . . ?
S1 Ni6 Ni7 56.1(4) 5_764 . ?
S1 Ni6 Ni7 56.1(4) . 1_554 ?
S1 Ni6 Ni7 101.8(4) 5_764 1_554 ?
Ni7 Ni6 Ni7 108.9(2) . 1_554 ?
S1 Ni6 Ni9 99.3(4) . . ?
S1 Ni6 Ni9 53.7(4) 5_764 . ?
Ni7 Ni6 Ni9 65.79(13) . . ?
Ni7 Ni6 Ni9 154.3(3) 1_554 . ?
S1 Ni6 Ni9 53.7(4) . 1_554 ?
S1 Ni6 Ni9 99.3(4) 5_764 1_554 ?
Ni7 Ni6 Ni9 154.3(3) . 1_554 ?
Ni7 Ni6 Ni9 65.79(13) 1_554 1_554 ?
Ni9 Ni6 Ni9 107.4(2) . 1_554 ?
S1 Ni6 Bi3 101.54(17) . . ?
S1 Ni6 Bi3 101.54(17) 5_764 . ?
Ni7 Ni6 Bi3 125.24(12) . . ?
Ni7 Ni6 Bi3 125.24(12) 1_554 . ?
Ni9 Ni6 Bi3 61.95(13) . . ?
Ni9 Ni6 Bi3 61.95(13) 1_554 . ?
S1 Ni6 Bi1 102.5(5) . 1_554 ?
S1 Ni6 Bi1 158.2(5) 5_764 1_554 ?
Ni7 Ni6 Bi1 139.7(2) . 1_554 ?
Ni7 Ni6 Bi1 61.49(11) 1_554 1_554 ?
Ni9 Ni6 Bi1 139.4(2) . 1_554 ?
Ni9 Ni6 Bi1 62.01(11) 1_554 1_554 ?
Bi3 Ni6 Bi1 80.21(12) . 1_554 ?
S1 Ni6 Bi1 158.2(5) . . ?
S1 Ni6 Bi1 102.5(5) 5_764 . ?
Ni7 Ni6 Bi1 61.49(11) . . ?
Ni7 Ni6 Bi1 139.7(2) 1_554 . ?
Ni9 Ni6 Bi1 62.01(11) . . ?
Ni9 Ni6 Bi1 139.4(2) 1_554 . ?
Bi3 Ni6 Bi1 80.21(12) . . ?
Bi1 Ni6 Bi1 99.27(16) 1_554 . ?
S1 Ni6 Bi4 102.90(18) . . ?
S1 Ni6 Bi4 102.90(17) 5_764 . ?
Ni7 Ni6 Bi4 61.47(14) . . ?
Ni7 Ni6 Bi4 61.47(14) 1_554 . ?
Ni9 Ni6 Bi4 125.70(12) . . ?
Ni9 Ni6 Bi4 125.70(12) 1_554 . ?
Bi3 Ni6 Bi4 152.3(2) . . ?
Bi1 Ni6 Bi4 81.95(12) 1_554 . ?
Bi1 Ni6 Bi4 81.95(12) . . ?
S1 Ni6 Ni8 51.5(2) . 5_763 ?
S1 Ni6 Ni8 51.5(2) 5_764 5_763 ?
Ni7 Ni6 Ni8 58.10(13) . 5_763 ?
Ni7 Ni6 Ni8 58.10(13) 1_554 5_763 ?
Ni9 Ni6 Ni8 102.21(18) . 5_763 ?
Ni9 Ni6 Ni8 102.21(18) 1_554 5_763 ?
Bi3 Ni6 Ni8 148.3(2) . 5_763 ?
Bi1 Ni6 Ni8 118.21(13) 1_554 5_763 ?
Bi1 Ni6 Ni8 118.21(13) . 5_763 ?
Bi4 Ni6 Ni8 59.37(14) . 5_763 ?
S1 Ni6 Ni8 50.3(2) . 1_556 ?
S1 Ni6 Ni8 50.3(2) 5_764 1_556 ?
Ni7 Ni6 Ni8 103.48(17) . 1_556 ?
Ni7 Ni6 Ni8 103.48(17) 1_554 1_556 ?
Ni9 Ni6 Ni8 56.68(13) . 1_556 ?
Ni9 Ni6 Ni8 56.68(13) 1_554 1_556 ?
Bi3 Ni6 Ni8 59.32(14) . 1_556 ?
Bi1 Ni6 Ni8 116.79(13) 1_554 1_556 ?
Bi1 Ni6 Ni8 116.79(13) . 1_556 ?
Bi4 Ni6 Ni8 148.4(2) . 1_556 ?
Ni8 Ni6 Ni8 89.02(19) 5_763 1_556 ?
S1 Ni7 S1 52.7(10) 1_556 5_764 ?
S1 Ni7 Ni6 99.2(4) 1_556 . ?
S1 Ni7 Ni6 55.7(4) 5_764 . ?
S1 Ni7 Ni6 55.7(4) 1_556 1_556 ?
S1 Ni7 Ni6 99.2(4) 5_764 1_556 ?
Ni6 Ni7 Ni6 108.9(2) . 1_556 ?
S1 Ni7 Ni8 54.2(4) 1_556 5_764 ?
S1 Ni7 Ni8 97.3(4) 5_764 5_764 ?
Ni6 Ni7 Ni8 152.2(3) . 5_764 ?
Ni6 Ni7 Ni8 65.31(13) 1_556 5_764 ?
S1 Ni7 Ni8 97.3(4) 1_556 5_763 ?
S1 Ni7 Ni8 54.2(4) 5_764 5_763 ?
Ni6 Ni7 Ni8 65.31(13) . 5_763 ?
Ni6 Ni7 Ni8 152.2(3) 1_556 5_763 ?
Ni8 Ni7 Ni8 106.3(2) 5_764 5_763 ?
S1 Ni7 Bi1 102.86(17) 1_556 . ?
S1 Ni7 Bi1 102.86(17) 5_764 . ?
Ni6 Ni7 Bi1 62.41(14) . . ?
Ni6 Ni7 Bi1 62.41(14) 1_556 . ?
Ni8 Ni7 Bi1 126.10(12) 5_764 . ?
Ni8 Ni7 Bi1 126.10(12) 5_763 . ?
S1 Ni7 Bi4 156.1(5) 1_556 . ?
S1 Ni7 Bi4 103.5(5) 5_764 . ?
Ni6 Ni7 Bi4 62.61(11) . . ?
Ni6 Ni7 Bi4 142.0(2) 1_556 . ?
Ni8 Ni7 Bi4 139.2(2) 5_764 . ?
Ni8 Ni7 Bi4 61.96(11) 5_763 . ?
Bi1 Ni7 Bi4 82.92(12) . . ?
S1 Ni7 Bi4 103.5(5) 1_556 1_556 ?
S1 Ni7 Bi4 156.1(5) 5_764 1_556 ?
Ni6 Ni7 Bi4 142.0(2) . 1_556 ?
Ni6 Ni7 Bi4 62.62(11) 1_556 1_556 ?
Ni8 Ni7 Bi4 61.96(11) 5_764 1_556 ?
Ni8 Ni7 Bi4 139.2(2) 5_763 1_556 ?
Bi1 Ni7 Bi4 82.92(12) . 1_556 ?
Bi4 Ni7 Bi4 100.18(16) . 1_556 ?
S1 Ni7 Bi2 99.34(16) 1_556 5_764 ?
S1 Ni7 Bi2 99.34(16) 5_764 5_764 ?
Ni6 Ni7 Bi2 124.60(13) . 5_764 ?
Ni6 Ni7 Bi2 124.60(13) 1_556 5_764 ?
Ni8 Ni7 Bi2 60.82(13) 5_764 5_764 ?
Ni8 Ni7 Bi2 60.82(13) 5_763 5_764 ?
Bi1 Ni7 Bi2 155.2(2) . 5_764 ?
Bi4 Ni7 Bi2 81.24(11) . 5_764 ?
Bi4 Ni7 Bi2 81.24(11) 1_556 5_764 ?
S1 Ni7 Ni9 50.4(2) 1_556 . ?
S1 Ni7 Ni9 50.4(2) 5_764 . ?
Ni6 Ni7 Ni9 57.53(13) . . ?
Ni6 Ni7 Ni9 57.53(13) 1_556 . ?
Ni8 Ni7 Ni9 101.52(17) 5_764 . ?
Ni8 Ni7 Ni9 101.52(17) 5_763 . ?
Bi1 Ni7 Ni9 59.74(14) . . ?
Bi4 Ni7 Ni9 118.80(12) . . ?
Bi4 Ni7 Ni9 118.80(12) 1_556 . ?
Bi2 Ni7 Ni9 145.1(2) 5_764 . ?
S1 Ni7 Ni9 49.0(2) 1_556 5_765 ?
S1 Ni7 Ni9 49.0(2) 5_764 5_765 ?
Ni6 Ni7 Ni9 101.50(17) . 5_765 ?
Ni6 Ni7 Ni9 101.50(17) 1_556 5_765 ?
Ni8 Ni7 Ni9 56.18(13) 5_764 5_765 ?
Ni8 Ni7 Ni9 56.18(13) 5_763 5_765 ?
Bi1 Ni7 Ni9 147.3(2) . 5_765 ?
Bi4 Ni7 Ni9 116.38(12) . 5_765 ?
Bi4 Ni7 Ni9 116.38(12) 1_556 5_765 ?
Bi2 Ni7 Ni9 57.56(13) 5_764 5_765 ?
Ni9 Ni7 Ni9 87.52(19) . 5_765 ?
S1 Ni8 S1 56.6(10) 5_763 1_554 ?
S1 Ni8 Ni9 99.7(4) 5_763 1_553 ?
S1 Ni8 Ni9 53.7(4) 1_554 1_553 ?
S1 Ni8 Ni9 53.7(4) 5_763 1_554 ?
S1 Ni8 Ni9 99.7(4) 1_554 1_554 ?
Ni9 Ni8 Ni9 106.7(2) 1_553 1_554 ?
S1 Ni8 Ni7 55.7(4) 5_763 5_764 ?
S1 Ni8 Ni7 101.3(4) 1_554 5_764 ?
Ni9 Ni8 Ni7 154.1(2) 1_553 5_764 ?
Ni9 Ni8 Ni7 67.41(13) 1_554 5_764 ?
S1 Ni8 Ni7 101.3(4) 5_763 5_763 ?
S1 Ni8 Ni7 55.7(4) 1_554 5_763 ?
Ni9 Ni8 Ni7 67.41(13) 1_553 5_763 ?
Ni9 Ni8 Ni7 154.1(2) 1_554 5_763 ?
Ni7 Ni8 Ni7 106.3(2) 5_764 5_763 ?
S1 Ni8 Bi2 101.5(5) 5_763 . ?
S1 Ni8 Bi2 158.1(5) 1_554 . ?
Ni9 Ni8 Bi2 139.0(2) 1_553 . ?
Ni9 Ni8 Bi2 61.49(10) 1_554 . ?
Ni7 Ni8 Bi2 62.27(10) 5_764 . ?
Ni7 Ni8 Bi2 139.7(2) 5_763 . ?
S1 Ni8 Bi2 158.1(5) 5_763 1_554 ?
S1 Ni8 Bi2 101.5(5) 1_554 1_554 ?
Ni9 Ni8 Bi2 61.49(10) 1_553 1_554 ?
Ni9 Ni8 Bi2 139.0(2) 1_554 1_554 ?
Ni7 Ni8 Bi2 139.7(2) 5_764 1_554 ?
Ni7 Ni8 Bi2 62.27(10) 5_763 1_554 ?
Bi2 Ni8 Bi2 100.30(16) . 1_554 ?
S1 Ni8 Bi4 103.88(17) 5_763 5_763 ?
S1 Ni8 Bi4 103.88(17) 1_554 5_763 ?
Ni9 Ni8 Bi4 126.26(12) 1_553 5_763 ?
Ni9 Ni8 Bi4 126.26(12) 1_554 5_763 ?
Ni7 Ni8 Bi4 61.03(13) 5_764 5_763 ?
Ni7 Ni8 Bi4 61.03(13) 5_763 5_763 ?
Bi2 Ni8 Bi4 81.48(12) . 5_763 ?
Bi2 Ni8 Bi4 81.48(12) 1_554 5_763 ?
S1 Ni8 Bi3 100.97(17) 5_763 1_554 ?
S1 Ni8 Bi3 100.97(17) 1_554 1_554 ?
Ni9 Ni8 Bi3 61.17(13) 1_553 1_554 ?
Ni9 Ni8 Bi3 61.17(13) 1_554 1_554 ?
Ni7 Ni8 Bi3 126.46(12) 5_764 1_554 ?
Ni7 Ni8 Bi3 126.46(12) 5_763 1_554 ?
Bi2 Ni8 Bi3 80.50(11) . 1_554 ?
Bi2 Ni8 Bi3 80.50(11) 1_554 1_554 ?
Bi4 Ni8 Bi3 151.71(19) 5_763 1_554 ?
S1 Ni8 Ni6 52.5(2) 5_763 5_763 ?
S1 Ni8 Ni6 52.5(2) 1_554 5_763 ?
Ni9 Ni8 Ni6 103.26(16) 1_553 5_763 ?
Ni9 Ni8 Ni6 103.26(16) 1_554 5_763 ?
Ni7 Ni8 Ni6 56.59(12) 5_764 5_763 ?
Ni7 Ni8 Ni6 56.59(12) 5_763 5_763 ?
Bi2 Ni8 Ni6 117.54(12) . 5_763 ?
Bi2 Ni8 Ni6 117.54(12) 1_554 5_763 ?
Bi4 Ni8 Ni6 59.55(14) 5_763 5_763 ?
Bi3 Ni8 Ni6 148.7(2) 1_554 5_763 ?
S1 Ni8 Ni6 51.3(2) 5_763 1_554 ?
S1 Ni8 Ni6 51.3(2) 1_554 1_554 ?
Ni9 Ni8 Ni6 56.28(13) 1_553 1_554 ?
Ni9 Ni8 Ni6 56.28(13) 1_554 1_554 ?
Ni7 Ni8 Ni6 104.34(17) 5_764 1_554 ?
Ni7 Ni8 Ni6 104.34(17) 5_763 1_554 ?
Bi2 Ni8 Ni6 115.83(13) . 1_554 ?
Bi2 Ni8 Ni6 115.83(13) 1_554 1_554 ?
Bi4 Ni8 Ni6 150.5(2) 5_763 1_554 ?
Bi3 Ni8 Ni6 57.76(14) 1_554 1_554 ?
Ni6 Ni8 Ni6 90.98(19) 5_763 1_554 ?
S1 Ni9 S1 54.7(10) 1_556 5_764 ?
S1 Ni9 Ni6 56.1(4) 1_556 1_556 ?
S1 Ni9 Ni6 100.5(4) 5_764 1_556 ?
S1 Ni9 Ni6 100.5(4) 1_556 . ?
S1 Ni9 Ni6 56.1(4) 5_764 . ?
Ni6 Ni9 Ni6 107.4(2) 1_556 . ?
S1 Ni9 Ni8 55.1(4) 1_556 1_557 ?
S1 Ni9 Ni8 99.5(4) 5_764 1_557 ?
Ni6 Ni9 Ni8 67.03(13) 1_556 1_557 ?
Ni6 Ni9 Ni8 154.5(2) . 1_557 ?
S1 Ni9 Ni8 99.5(4) 1_556 1_556 ?
S1 Ni9 Ni8 55.1(4) 5_764 1_556 ?
Ni6 Ni9 Ni8 154.5(2) 1_556 1_556 ?
Ni6 Ni9 Ni8 67.04(13) . 1_556 ?
Ni8 Ni9 Ni8 106.7(2) 1_557 1_556 ?
S1 Ni9 Bi2 102.40(18) 1_556 1_556 ?
S1 Ni9 Bi2 102.40(18) 5_764 1_556 ?
Ni6 Ni9 Bi2 126.00(12) 1_556 1_556 ?
Ni6 Ni9 Bi2 126.00(12) . 1_556 ?
Ni8 Ni9 Bi2 61.37(14) 1_557 1_556 ?
Ni8 Ni9 Bi2 61.37(14) 1_556 1_556 ?
S1 Ni9 Bi3 157.7(5) 1_556 . ?
S1 Ni9 Bi3 102.9(5) 5_764 . ?
Ni6 Ni9 Bi3 138.7(2) 1_556 . ?
Ni6 Ni9 Bi3 61.43(11) . . ?
Ni8 Ni9 Bi3 139.5(2) 1_557 . ?
Ni8 Ni9 Bi3 62.43(10) 1_556 . ?
Bi2 Ni9 Bi3 81.02(12) 1_556 . ?
S1 Ni9 Bi3 102.9(5) 1_556 1_556 ?
S1 Ni9 Bi3 157.7(5) 5_764 1_556 ?
Ni6 Ni9 Bi3 61.43(11) 1_556 1_556 ?
Ni6 Ni9 Bi3 138.7(2) . 1_556 ?
Ni8 Ni9 Bi3 62.43(10) 1_557 1_556 ?
Ni8 Ni9 Bi3 139.5(2) 1_556 1_556 ?
Bi2 Ni9 Bi3 81.03(12) 1_556 1_556 ?
Bi3 Ni9 Bi3 99.39(16) . 1_556 ?
S1 Ni9 Bi1 104.01(18) 1_556 . ?
S1 Ni9 Bi1 104.01(18) 5_764 . ?
Ni6 Ni9 Bi1 61.67(14) 1_556 . ?
Ni6 Ni9 Bi1 61.67(14) . . ?
Ni8 Ni9 Bi1 126.36(12) 1_557 . ?
Ni8 Ni9 Bi1 126.36(12) 1_556 . ?
Bi2 Ni9 Bi1 150.2(2) 1_556 . ?
Bi3 Ni9 Bi1 79.82(12) . . ?
Bi3 Ni9 Bi1 79.82(12) 1_556 . ?
S1 Ni9 Ni7 52.9(2) 1_556 . ?
S1 Ni9 Ni7 52.9(2) 5_764 . ?
Ni6 Ni9 Ni7 56.68(13) 1_556 . ?
Ni6 Ni9 Ni7 56.68(13) . . ?
Ni8 Ni9 Ni7 104.38(16) 1_557 . ?
Ni8 Ni9 Ni7 104.38(16) 1_556 . ?
Bi2 Ni9 Ni7 151.2(2) 1_556 . ?
Bi3 Ni9 Ni7 116.05(13) . . ?
Bi3 Ni9 Ni7 116.04(13) 1_556 . ?
Bi1 Ni9 Ni7 58.61(14) . . ?
S1 Ni9 Ni7 51.3(2) 1_556 5_765 ?
S1 Ni9 Ni7 51.3(2) 5_764 5_765 ?
Ni6 Ni9 Ni7 104.15(17) 1_556 5_765 ?
Ni6 Ni9 Ni7 104.15(17) . 5_765 ?
Ni8 Ni9 Ni7 56.41(13) 1_557 5_765 ?
Ni8 Ni9 Ni7 56.41(13) 1_556 5_765 ?
Bi2 Ni9 Ni7 58.72(14) 1_556 5_765 ?
Bi3 Ni9 Ni7 117.10(13) . 5_765 ?
Bi3 Ni9 Ni7 117.10(13) 1_556 5_765 ?
Bi1 Ni9 Ni7 151.1(2) . 5_765 ?
Ni7 Ni9 Ni7 92.49(19) . 5_765 ?
S1 S1 S1 179.996(5) 5_763 5_764 ?
S1 S1 Ni9 62.6(5) 5_763 1_554 ?
S1 S1 Ni9 117.4(5) 5_764 1_554 ?
S1 S1 Ni9 62.6(5) 5_763 5_764 ?
S1 S1 Ni9 117.4(5) 5_764 5_764 ?
Ni9 S1 Ni9 125.3(10) 1_554 5_764 ?
S1 S1 Ni8 118.3(5) 5_763 1_556 ?
S1 S1 Ni8 61.7(5) 5_764 1_556 ?
Ni9 S1 Ni8 71.20(13) 1_554 1_556 ?
Ni9 S1 Ni8 139.31(17) 5_764 1_556 ?
S1 S1 Ni8 118.3(5) 5_763 5_763 ?
S1 S1 Ni8 61.7(5) 5_764 5_763 ?
Ni9 S1 Ni8 139.31(17) 1_554 5_763 ?
Ni9 S1 Ni8 71.20(13) 5_764 5_763 ?
Ni8 S1 Ni8 123.4(10) 1_556 5_763 ?
S1 S1 Ni6 117.9(5) 5_763 5_764 ?
S1 S1 Ni6 62.1(5) 5_764 5_764 ?
Ni9 S1 Ni6 140.17(17) 1_554 5_764 ?
Ni9 S1 Ni6 70.26(13) 5_764 5_764 ?
Ni8 S1 Ni6 76.0(4) 1_556 5_764 ?
Ni8 S1 Ni6 78.4(4) 5_763 5_764 ?
S1 S1 Ni6 117.9(5) 5_763 . ?
S1 S1 Ni6 62.1(5) 5_764 . ?
Ni9 S1 Ni6 70.26(13) 1_554 . ?
Ni9 S1 Ni6 140.17(17) 5_764 . ?
Ni8 S1 Ni6 78.4(4) 1_556 . ?
Ni8 S1 Ni6 76.0(4) 5_763 . ?
Ni6 S1 Ni6 124.2(9) 5_764 . ?
S1 S1 Ni7 63.6(5) 5_763 5_764 ?
S1 S1 Ni7 116.4(5) 5_764 5_764 ?
Ni9 S1 Ni7 79.7(4) 1_554 5_764 ?
Ni9 S1 Ni7 76.7(4) 5_764 5_764 ?
Ni8 S1 Ni7 70.01(13) 1_556 5_764 ?
Ni8 S1 Ni7 139.73(17) 5_763 5_764 ?
Ni6 S1 Ni7 68.16(13) 5_764 5_764 ?
Ni6 S1 Ni7 141.96(17) . 5_764 ?
S1 S1 Ni7 63.6(5) 5_763 1_554 ?
S1 S1 Ni7 116.4(5) 5_764 1_554 ?
Ni9 S1 Ni7 76.7(4) 1_554 1_554 ?
Ni9 S1 Ni7 79.7(4) 5_764 1_554 ?
Ni8 S1 Ni7 139.73(17) 1_556 1_554 ?
Ni8 S1 Ni7 70.01(13) 5_763 1_554 ?
Ni6 S1 Ni7 141.95(17) 5_764 1_554 ?
Ni6 S1 Ni7 68.16(13) . 1_554 ?
Ni7 S1 Ni7 127.3(9) 5_764 1_554 ?
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
Bi1 Ni7 2.705(5) . ?
Bi1 Ni6 2.729(3) . ?
Bi1 Ni6 2.729(3) 1_556 ?
Bi1 Ni9 2.737(5) . ?
Bi1 Bi3 3.5052(16) 1_556 ?
Bi1 Bi3 3.5053(16) . ?
Bi1 Bi4 3.5854(17) . ?
Bi1 Bi4 3.5854(17) 1_556 ?
Bi2 Ni8 2.708(3) . ?
Bi2 Ni8 2.708(3) 1_556 ?
Bi2 Ni9 2.711(5) 1_554 ?
Bi2 Ni7 2.745(5) 5_764 ?
Bi2 Bi3 3.5322(17) . ?
Bi2 Bi3 3.5322(17) 1_554 ?
Bi2 Bi4 3.5518(16) 5_764 ?
Bi2 Bi4 3.5518(16) 5_763 ?
Bi2 Bi2 3.660(3) 5_663 ?
Bi3 Ni6 2.713(5) . ?
Bi3 Ni9 2.726(3) 1_554 ?
Bi3 Ni9 2.726(3) . ?
Bi3 Ni8 2.758(5) 1_556 ?
Bi3 Bi1 3.5053(16) 1_554 ?
Bi3 Bi2 3.5321(17) 1_556 ?
Bi4 Ni7 2.710(3) . ?
Bi4 Ni7 2.710(3) 1_554 ?
Bi4 Ni8 2.734(5) 5_763 ?
Bi4 Ni6 2.739(5) . ?
Bi4 Bi2 3.5518(16) 5_764 ?
Bi4 Bi2 3.5518(16) 5_763 ?
Bi4 Bi1 3.5854(17) 1_554 ?
Ni6 S1 2.274(11) . ?
Ni6 S1 2.274(11) 5_764 ?
Ni6 Ni7 2.555(4) . ?
Ni6 Ni7 2.555(4) 1_554 ?
Ni6 Ni9 2.580(4) . ?
Ni6 Ni9 2.580(4) 1_554 ?
Ni6 Bi1 2.729(3) 1_554 ?
Ni6 Ni8 2.781(7) 5_763 ?
Ni6 Ni8 2.856(7) 1_556 ?
Ni7 S1 2.285(10) 1_556 ?
Ni7 S1 2.285(10) 5_764 ?
Ni7 Ni6 2.555(4) 1_556 ?
Ni7 Ni8 2.599(4) 5_764 ?
Ni7 Ni8 2.599(4) 5_763 ?
Ni7 Bi4 2.710(3) 1_556 ?
Ni7 Bi2 2.745(5) 5_764 ?
Ni7 Ni9 2.789(7) . ?
Ni7 Ni9 2.880(7) 5_765 ?
Ni8 S1 2.244(11) 5_763 ?
Ni8 S1 2.244(11) 1_554 ?
Ni8 Ni9 2.592(4) 1_553 ?
Ni8 Ni9 2.592(4) 1_554 ?
Ni8 Ni7 2.599(4) 5_764 ?
Ni8 Ni7 2.599(4) 5_763 ?
Ni8 Bi2 2.708(3) 1_554 ?
Ni8 Bi4 2.734(5) 5_763 ?
Ni8 Bi3 2.758(5) 1_554 ?
Ni8 Ni6 2.781(7) 5_763 ?
Ni8 Ni6 2.856(7) 1_554 ?
Ni9 S1 2.208(11) 1_556 ?
Ni9 S1 2.208(11) 5_764 ?
Ni9 Ni6 2.580(4) 1_556 ?
Ni9 Ni8 2.592(4) 1_557 ?
Ni9 Ni8 2.592(4) 1_556 ?
Ni9 Bi2 2.711(5) 1_556 ?
Ni9 Bi3 2.726(3) 1_556 ?
Ni9 Ni7 2.880(7) 5_765 ?
S1 S1 2.03(4) 5_763 ?
S1 S1 2.13(4) 5_764 ?
S1 Ni9 2.208(10) 1_554 ?
S1 Ni9 2.208(10) 5_764 ?
S1 Ni8 2.244(11) 1_556 ?
S1 Ni8 2.244(11) 5_763 ?
S1 Ni6 2.274(11) 5_764 ?
S1 Ni7 2.285(10) 5_764 ?
S1 Ni7 2.285(10) 1_554 ?
