#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:26:17 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179377 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/74/4327466.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_4327466
loop_
_publ_author_name
'Alexey I. Baranov'
'Anna A. Isaeva'
'Lars A. Kloo'
'Boris A. Popovkin'
_publ_contact_author
;
        Boris A. Popovkin
        Inorganic Synthesis Laboratory
        Moscow State University
        Leninskie Gory
        119992 Moscow
        Russia
;
_publ_contact_author_email       popovkin@inorg.chem.msu.ru
_publ_contact_author_fax         '7 095 939-0171'
_publ_contact_author_phone       '7 095 939-3339'
_publ_section_title
;
 New Metal-Rich Sulfides Ni6SnS2 and Ni9Sn2S2 with a 2D Metal Framework:
 Synthesis, Crystal Structure, and Bonding
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6667
_journal_page_last               6672
_journal_paper_doi               10.1021/ic034349+
_journal_volume                  42
_journal_year                    2003
_chemical_formula_moiety         'Ni6 Sn S2'
_chemical_formula_sum            'Ni12 S4 Sn2'
_chemical_formula_weight         1070.14
_chemical_name_common            'nickel tin sulphide'
_chemical_name_systematic        'nickel tin sulphide'
_space_group_IT_number           139
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m 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                   3.6500(5)
_cell_length_b                   3.6500(5)
_cell_length_c                   18.141(2)
_cell_measurement_reflns_used    446
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      38.44
_cell_measurement_theta_min      4.50
_cell_volume                     241.68(5)
_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 0.955
_diffrn_measured_fraction_theta_max 0.955
_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  0.0909
_diffrn_reflns_av_sigmaI/netI    0.0930
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            994
_diffrn_reflns_theta_full        38.44
_diffrn_reflns_theta_max         38.44
_diffrn_reflns_theta_min         4.50
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    14.932
_exptl_absorpt_correction_T_max  0.861
_exptl_absorpt_correction_T_min  0.05
_exptl_absorpt_correction_type   semiempirical
_exptl_absorpt_process_details   ScalePack
_exptl_crystal_colour            silver
_exptl_crystal_density_diffrn    7.353
_exptl_crystal_description       plate
_exptl_crystal_F_000             500
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.01
_refine_diff_density_max         3.255
_refine_diff_density_min         -4.504
_refine_diff_density_rms         0.664
_refine_ls_extinction_coef       0.007(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     20
_refine_ls_number_reflns         447
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.1030
_refine_ls_R_factor_gt           0.0486
_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)+(0.0517P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1094
_refine_ls_wR_factor_ref         0.1299
_reflns_number_gt                253
_reflns_number_total             447
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0343492Bsi20030625_063749_1.cif
_cod_data_source_block           612
_cod_original_cell_volume        241.68(6)
_cod_database_code               4327466
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x, -y, -z'
'-x, y, -z'
'-y, -x, -z'
'y, x, -z'
'y, -x, z'
'-y, x, z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'y+1/2, x+1/2, -z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'-x, -y, -z'
'x, y, -z'
'-x, y, z'
'x, -y, z'
'y, x, z'
'-y, -x, z'
'-y, x, -z'
'y, -x, -z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z+1/2'
'y+1/2, x+1/2, z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'y+1/2, -x+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
Sn1 Sn 0.0000 0.0000 0.0000 0.00759(19) Uani 1 16 d S
Ni1 Ni 0.0000 -0.5000 0.10598(5) 0.00914(19) Uani 1 4 d S
Ni2 Ni -0.5000 -0.5000 0.0000 0.0074(2) Uani 1 16 d S
S3 S -0.5000 -0.5000 0.17932(14) 0.0127(4) Uani 1 8 d S
Ni3 Ni 0.0000 -1.0000 0.2075(3) 0.0211(13) Uani 0.286(6) 8 d SP
Ni4 Ni 0.0000 -0.5000 0.2500 0.0137(16) Uani 0.204(7) 8 d SP
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ni Ni 0.3147 0.7232 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -1.1587 0.9299 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.0826 0.0763 '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
Ni2 Sn1 Ni2 180.0 1_665 .
Ni2 Sn1 Ni2 90.0 1_665 1_565
Ni2 Sn1 Ni2 90.0 . 1_565
Ni2 Sn1 Ni2 90.0 1_665 1_655
Ni2 Sn1 Ni2 90.0 . 1_655
Ni2 Sn1 Ni2 180.0 1_565 1_655
Ni2 Sn1 Ni1 60.868(8) 1_665 1_565
Ni2 Sn1 Ni1 119.132(8) . 1_565
Ni2 Sn1 Ni1 60.868(8) 1_565 1_565
Ni2 Sn1 Ni1 119.132(8) 1_655 1_565
Ni2 Sn1 Ni1 119.132(8) 1_665 17_545
Ni2 Sn1 Ni1 60.868(8) . 17_545
Ni2 Sn1 Ni1 119.132(8) 1_565 17_545
Ni2 Sn1 Ni1 60.868(8) 1_655 17_545
Ni1 Sn1 Ni1 180.00(3) 1_565 17_545
Ni2 Sn1 Ni1 60.868(8) 1_665 21_655
Ni2 Sn1 Ni1 119.132(8) . 21_655
Ni2 Sn1 Ni1 119.132(8) 1_565 21_655
Ni2 Sn1 Ni1 60.868(8) 1_655 21_655
Ni1 Sn1 Ni1 58.264(16) 1_565 21_655
Ni1 Sn1 Ni1 121.736(16) 17_545 21_655
Ni2 Sn1 Ni1 119.132(8) 1_665 5_455
Ni2 Sn1 Ni1 60.868(8) . 5_455
Ni2 Sn1 Ni1 60.868(8) 1_565 5_455
Ni2 Sn1 Ni1 119.132(8) 1_655 5_455
Ni1 Sn1 Ni1 121.736(16) 1_565 5_455
Ni1 Sn1 Ni1 58.264(16) 17_545 5_455
Ni1 Sn1 Ni1 180.00(3) 21_655 5_455
Ni2 Sn1 Ni1 60.868(8) 1_665 17
Ni2 Sn1 Ni1 119.132(8) . 17
Ni2 Sn1 Ni1 60.868(8) 1_565 17
Ni2 Sn1 Ni1 119.132(8) 1_655 17
Ni1 Sn1 Ni1 92.98(3) 1_565 17
Ni1 Sn1 Ni1 87.02(3) 17_545 17
Ni1 Sn1 Ni1 121.736(16) 21_655 17
Ni1 Sn1 Ni1 58.264(16) 5_455 17
Ni2 Sn1 Ni1 119.132(8) 1_665 21
Ni2 Sn1 Ni1 60.868(8) . 21
Ni2 Sn1 Ni1 60.868(8) 1_565 21
Ni2 Sn1 Ni1 119.132(8) 1_655 21
Ni1 Sn1 Ni1 58.264(16) 1_565 21
Ni1 Sn1 Ni1 121.736(16) 17_545 21
Ni1 Sn1 Ni1 87.02(3) 21_655 21
Ni1 Sn1 Ni1 92.98(3) 5_455 21
Ni1 Sn1 Ni1 121.736(16) 17 21
Ni2 Sn1 Ni1 60.868(8) 1_665 5
Ni2 Sn1 Ni1 119.132(8) . 5
Ni2 Sn1 Ni1 119.132(8) 1_565 5
Ni2 Sn1 Ni1 60.868(8) 1_655 5
Ni1 Sn1 Ni1 121.736(16) 1_565 5
Ni1 Sn1 Ni1 58.264(16) 17_545 5
Ni1 Sn1 Ni1 92.98(3) 21_655 5
Ni1 Sn1 Ni1 87.02(3) 5_455 5
Ni1 Sn1 Ni1 58.264(16) 17 5
Ni1 Sn1 Ni1 180.00(3) 21 5
Ni2 Sn1 Ni1 119.132(8) 1_665 .
Ni2 Sn1 Ni1 60.868(8) . .
Ni2 Sn1 Ni1 119.132(8) 1_565 .
Ni2 Sn1 Ni1 60.868(8) 1_655 .
Ni1 Sn1 Ni1 87.02(3) 1_565 .
Ni1 Sn1 Ni1 92.98(3) 17_545 .
Ni1 Sn1 Ni1 58.264(16) 21_655 .
Ni1 Sn1 Ni1 121.736(16) 5_455 .
Ni1 Sn1 Ni1 180.0 17 .
Ni1 Sn1 Ni1 58.264(16) 21 .
Ni1 Sn1 Ni1 121.736(16) 5 .
S3 Ni1 S3 107.81(12) . 1_655
S3 Ni1 Ni1 124.85(3) . 21_655
S3 Ni1 Ni1 55.15(3) 1_655 21_655
S3 Ni1 Ni1 55.15(3) . 21_545
S3 Ni1 Ni1 124.85(3) 1_655 21_545
Ni1 Ni1 Ni1 180.0 21_655 21_545
S3 Ni1 Ni1 55.15(3) . 21
S3 Ni1 Ni1 124.85(3) 1_655 21
Ni1 Ni1 Ni1 90.0 21_655 21
Ni1 Ni1 Ni1 90.0 21_545 21
S3 Ni1 Ni1 124.85(3) . 21_645
S3 Ni1 Ni1 55.15(3) 1_655 21_645
Ni1 Ni1 Ni1 90.0 21_655 21_645
Ni1 Ni1 Ni1 90.0 21_545 21_645
Ni1 Ni1 Ni1 180.0 21 21_645
S3 Ni1 Ni3 65.27(4) . 1_565
S3 Ni1 Ni3 65.27(4) 1_655 1_565
Ni1 Ni1 Ni3 60.15(4) 21_655 1_565
Ni1 Ni1 Ni3 119.85(4) 21_545 1_565
Ni1 Ni1 Ni3 60.15(4) 21 1_565
Ni1 Ni1 Ni3 119.85(4) 21_645 1_565
S3 Ni1 Ni3 65.27(4) . .
S3 Ni1 Ni3 65.27(4) 1_655 .
Ni1 Ni1 Ni3 119.85(4) 21_655 .
Ni1 Ni1 Ni3 60.15(4) 21_545 .
Ni1 Ni1 Ni3 119.85(4) 21 .
Ni1 Ni1 Ni3 60.15(4) 21_645 .
Ni3 Ni1 Ni3 89.49(14) 1_565 .
S3 Ni1 Ni4 53.91(6) . .
S3 Ni1 Ni4 53.90(6) 1_655 .
Ni1 Ni1 Ni4 90.0 21_655 .
Ni1 Ni1 Ni4 90.0 21_545 .
Ni1 Ni1 Ni4 90.0 21 .
Ni1 Ni1 Ni4 90.0 21_645 .
Ni3 Ni1 Ni4 44.75(7) 1_565 .
Ni3 Ni1 Ni4 44.75(7) . .
S3 Ni1 Sn1 115.29(4) . 1_545
S3 Ni1 Sn1 115.29(4) 1_655 1_545
Ni1 Ni1 Sn1 119.132(8) 21_655 1_545
Ni1 Ni1 Sn1 60.868(8) 21_545 1_545
Ni1 Ni1 Sn1 119.132(8) 21 1_545
Ni1 Ni1 Sn1 60.868(8) 21_645 1_545
Ni3 Ni1 Sn1 178.76(7) 1_565 1_545
Ni3 Ni1 Sn1 91.74(7) . 1_545
Ni4 Ni1 Sn1 136.491(14) . 1_545
S3 Ni1 Ni2 82.59(5) . .
S3 Ni1 Ni2 169.60(7) 1_655 .
Ni1 Ni1 Ni2 119.132(8) 21_655 .
Ni1 Ni1 Ni2 60.868(8) 21_545 .
Ni1 Ni1 Ni2 60.868(8) 21 .
Ni1 Ni1 Ni2 119.132(8) 21_645 .
Ni3 Ni1 Ni2 121.00(4) 1_565 .
Ni3 Ni1 Ni2 121.00(4) . .
Ni4 Ni1 Ni2 136.491(14) . .
Sn1 Ni1 Ni2 58.264(16) 1_545 .
S3 Ni1 Sn1 115.29(4) . .
S3 Ni1 Sn1 115.29(4) 1_655 .
Ni1 Ni1 Sn1 60.868(8) 21_655 .
Ni1 Ni1 Sn1 119.132(8) 21_545 .
Ni1 Ni1 Sn1 60.868(8) 21 .
Ni1 Ni1 Sn1 119.132(8) 21_645 .
Ni3 Ni1 Sn1 91.74(7) 1_565 .
Ni3 Ni1 Sn1 178.76(7) . .
Ni4 Ni1 Sn1 136.491(14) . .
Sn1 Ni1 Sn1 87.02(3) 1_545 .
Ni2 Ni1 Sn1 58.264(16) . .
Sn1 Ni2 Sn1 180.0 1_445 .
Sn1 Ni2 Sn1 90.0 1_445 1_455
Sn1 Ni2 Sn1 90.0 . 1_455
Sn1 Ni2 Sn1 90.0 1_445 1_545
Sn1 Ni2 Sn1 90.0 . 1_545
Sn1 Ni2 Sn1 180.0 1_455 1_545
Sn1 Ni2 Ni1 119.132(8) 1_445 21
Sn1 Ni2 Ni1 60.868(8) . 21
Sn1 Ni2 Ni1 60.868(8) 1_455 21
Sn1 Ni2 Ni1 119.132(8) 1_545 21
Sn1 Ni2 Ni1 60.868(8) 1_445 5_445
Sn1 Ni2 Ni1 119.132(8) . 5_445
Sn1 Ni2 Ni1 119.132(8) 1_455 5_445
Sn1 Ni2 Ni1 60.868(8) 1_545 5_445
Ni1 Ni2 Ni1 180.00(3) 21 5_445
Sn1 Ni2 Ni1 60.868(8) 1_445 17_445
Sn1 Ni2 Ni1 119.132(8) . 17_445
Sn1 Ni2 Ni1 60.868(8) 1_455 17_445
Sn1 Ni2 Ni1 119.132(8) 1_545 17_445
Ni1 Ni2 Ni1 121.736(16) 21 17_445
Ni1 Ni2 Ni1 58.264(16) 5_445 17_445
Sn1 Ni2 Ni1 60.868(8) 1_445 21_545
Sn1 Ni2 Ni1 119.132(8) . 21_545
Sn1 Ni2 Ni1 119.132(8) 1_455 21_545
Sn1 Ni2 Ni1 60.868(8) 1_545 21_545
Ni1 Ni2 Ni1 87.02(3) 21 21_545
Ni1 Ni2 Ni1 92.98(3) 5_445 21_545
Ni1 Ni2 Ni1 121.736(16) 17_445 21_545
Sn1 Ni2 Ni1 60.868(8) 1_445 1_455
Sn1 Ni2 Ni1 119.132(8) . 1_455
Sn1 Ni2 Ni1 60.868(8) 1_455 1_455
Sn1 Ni2 Ni1 119.132(8) 1_545 1_455
Ni1 Ni2 Ni1 58.264(16) 21 1_455
Ni1 Ni2 Ni1 121.736(16) 5_445 1_455
Ni1 Ni2 Ni1 92.98(3) 17_445 1_455
Ni1 Ni2 Ni1 58.264(16) 21_545 1_455
Sn1 Ni2 Ni1 119.132(8) 1_445 17_545
Sn1 Ni2 Ni1 60.868(8) . 17_545
Sn1 Ni2 Ni1 119.132(8) 1_455 17_545
Sn1 Ni2 Ni1 60.868(8) 1_545 17_545
Ni1 Ni2 Ni1 121.736(16) 21 17_545
Ni1 Ni2 Ni1 58.264(16) 5_445 17_545
Ni1 Ni2 Ni1 87.02(3) 17_445 17_545
Ni1 Ni2 Ni1 121.736(16) 21_545 17_545
Ni1 Ni2 Ni1 180.00(3) 1_455 17_545
Sn1 Ni2 Ni1 119.132(8) 1_445 5_455
Sn1 Ni2 Ni1 60.868(8) . 5_455
Sn1 Ni2 Ni1 60.868(8) 1_455 5_455
Sn1 Ni2 Ni1 119.132(8) 1_545 5_455
Ni1 Ni2 Ni1 92.98(3) 21 5_455
Ni1 Ni2 Ni1 87.02(3) 5_445 5_455
Ni1 Ni2 Ni1 58.264(16) 17_445 5_455
Ni1 Ni2 Ni1 180.00(3) 21_545 5_455
Ni1 Ni2 Ni1 121.736(16) 1_455 5_455
Ni1 Ni2 Ni1 58.264(16) 17_545 5_455
Sn1 Ni2 Ni1 119.132(8) 1_445 .
Sn1 Ni2 Ni1 60.868(8) . .
Sn1 Ni2 Ni1 119.132(8) 1_455 .
Sn1 Ni2 Ni1 60.868(8) 1_545 .
Ni1 Ni2 Ni1 58.264(16) 21 .
Ni1 Ni2 Ni1 121.736(16) 5_445 .
Ni1 Ni2 Ni1 180.0 17_445 .
Ni1 Ni2 Ni1 58.264(16) 21_545 .
Ni1 Ni2 Ni1 87.02(3) 1_455 .
Ni1 Ni2 Ni1 92.98(3) 17_545 .
Ni1 Ni2 Ni1 121.736(16) 5_455 .
Ni3 S3 Ni4 54.91(5) 25_435 25_445
Ni3 S3 Ni4 54.91(5) 25_435 .
Ni4 S3 Ni4 70.70(5) 25_445 .
Ni3 S3 Ni4 54.91(5) 25_435 25_435
Ni4 S3 Ni4 109.82(11) 25_445 25_435
Ni4 S3 Ni4 70.70(5) . 25_435
Ni3 S3 Ni4 54.91(5) 25_435 1_455
Ni4 S3 Ni4 70.70(5) 25_445 1_455
Ni4 S3 Ni4 109.82(11) . 1_455
Ni4 S3 Ni4 70.70(5) 25_435 1_455
Ni3 S3 Ni1 126.09(6) 25_435 .
Ni4 S3 Ni1 109.796(10) 25_445 .
Ni4 S3 Ni1 71.18(2) . .
Ni4 S3 Ni1 109.796(10) 25_435 .
Ni4 S3 Ni1 179.00(11) 1_455 .
Ni3 S3 Ni1 126.09(6) 25_435 21_545
Ni4 S3 Ni1 179.00(11) 25_445 21_545
Ni4 S3 Ni1 109.796(10) . 21_545
Ni4 S3 Ni1 71.19(2) 25_435 21_545
Ni4 S3 Ni1 109.796(10) 1_455 21_545
Ni1 S3 Ni1 69.69(6) . 21_545
Ni3 S3 Ni1 126.09(6) 25_435 1_455
Ni4 S3 Ni1 109.796(10) 25_445 1_455
Ni4 S3 Ni1 179.00(11) . 1_455
Ni4 S3 Ni1 109.796(10) 25_435 1_455
Ni4 S3 Ni1 71.19(2) 1_455 1_455
Ni1 S3 Ni1 107.81(12) . 1_455
Ni1 S3 Ni1 69.69(6) 21_545 1_455
Ni3 S3 Ni1 126.09(6) 25_435 21
Ni4 S3 Ni1 71.19(2) 25_445 21
Ni4 S3 Ni1 109.796(10) . 21
Ni4 S3 Ni1 179.00(11) 25_435 21
Ni4 S3 Ni1 109.796(10) 1_455 21
Ni1 S3 Ni1 69.69(6) . 21
Ni1 S3 Ni1 107.81(12) 21_545 21
Ni1 S3 Ni1 69.69(6) 1_455 21
Ni3 S3 Ni3 78.81(12) 25_435 1_565
Ni4 S3 Ni3 47.22(7) 25_445 1_565
Ni4 S3 Ni3 47.22(7) . 1_565
Ni4 S3 Ni3 117.13(12) 25_435 1_565
Ni4 S3 Ni3 117.13(12) 1_455 1_565
Ni1 S3 Ni3 63.50(8) . 1_565
Ni1 S3 Ni3 132.44(9) 21_545 1_565
Ni1 S3 Ni3 132.44(9) 1_455 1_565
Ni1 S3 Ni3 63.50(8) 21 1_565
Ni3 S3 Ni3 78.81(12) 25_435 1_455
Ni4 S3 Ni3 117.13(12) 25_445 1_455
Ni4 S3 Ni3 117.13(12) . 1_455
Ni4 S3 Ni3 47.22(7) 25_435 1_455
Ni4 S3 Ni3 47.22(7) 1_455 1_455
Ni1 S3 Ni3 132.44(9) . 1_455
Ni1 S3 Ni3 63.50(8) 21_545 1_455
Ni1 S3 Ni3 63.50(8) 1_455 1_455
Ni1 S3 Ni3 132.44(9) 21 1_455
Ni3 S3 Ni3 157.6(2) 1_565 1_455
Ni3 S3 Ni3 78.81(12) 25_435 1_465
Ni4 S3 Ni3 47.22(7) 25_445 1_465
Ni4 S3 Ni3 117.13(12) . 1_465
Ni4 S3 Ni3 117.13(12) 25_435 1_465
Ni4 S3 Ni3 47.22(7) 1_455 1_465
Ni1 S3 Ni3 132.44(9) . 1_465
Ni1 S3 Ni3 132.44(9) 21_545 1_465
Ni1 S3 Ni3 63.50(8) 1_455 1_465
Ni1 S3 Ni3 63.50(8) 21 1_465
Ni3 S3 Ni3 87.84(5) 1_565 1_465
Ni3 S3 Ni3 87.84(5) 1_455 1_465
Ni3 S3 Ni3 78.81(12) 25_435 .
Ni4 S3 Ni3 117.13(12) 25_445 .
Ni4 S3 Ni3 47.22(7) . .
Ni4 S3 Ni3 47.22(7) 25_435 .
Ni4 S3 Ni3 117.13(12) 1_455 .
Ni1 S3 Ni3 63.50(8) . .
Ni1 S3 Ni3 63.50(8) 21_545 .
Ni1 S3 Ni3 132.44(9) 1_455 .
Ni1 S3 Ni3 132.44(9) 21 .
Ni3 S3 Ni3 87.84(5) 1_565 .
Ni3 S3 Ni3 87.84(5) 1_455 .
Ni3 S3 Ni3 157.6(2) 1_465 .
Ni3 S3 Ni2 180.0 25_435 .
Ni4 S3 Ni2 125.09(5) 25_445 .
Ni4 S3 Ni2 125.09(5) . .
Ni4 S3 Ni2 125.09(5) 25_435 .
Ni4 S3 Ni2 125.09(5) 1_455 .
Ni1 S3 Ni2 53.91(6) . .
Ni1 S3 Ni2 53.91(6) 21_545 .
Ni1 S3 Ni2 53.91(6) 1_455 .
Ni1 S3 Ni2 53.91(6) 21 .
Ni3 S3 Ni2 101.19(12) 1_565 .
Ni3 S3 Ni2 101.19(12) 1_455 .
Ni3 S3 Ni2 101.19(12) 1_465 .
Ni3 S3 Ni2 101.19(12) . .
Ni3 S3 S3 45.19(6) 25_435 25_445
Ni4 S3 S3 35.35(3) 25_445 25_445
Ni4 S3 S3 35.35(3) . 25_445
Ni4 S3 S3 90.30(9) 25_435 25_445
Ni4 S3 S3 90.30(9) 1_455 25_445
Ni1 S3 S3 90.567(17) . 25_445
Ni1 S3 S3 145.14(3) 21_545 25_445
Ni1 S3 S3 145.14(3) 1_455 25_445
Ni1 S3 S3 90.567(17) 21 25_445
Ni3 S3 S3 33.62(10) 1_565 25_445
Ni3 S3 S3 123.99(16) 1_455 25_445
Ni3 S3 S3 82.14(9) 1_465 25_445
Ni3 S3 S3 82.14(9) . 25_445
Ni2 S3 S3 134.81(6) . 25_445
Ni3 S3 S3 45.19(6) 25_435 25_345
Ni4 S3 S3 35.35(3) 25_445 25_345
Ni4 S3 S3 90.30(9) . 25_345
Ni4 S3 S3 90.30(9) 25_435 25_345
Ni4 S3 S3 35.35(3) 1_455 25_345
Ni1 S3 S3 145.14(3) . 25_345
Ni1 S3 S3 145.14(3) 21_545 25_345
Ni1 S3 S3 90.567(17) 1_455 25_345
Ni1 S3 S3 90.567(17) 21 25_345
Ni3 S3 S3 82.14(9) 1_565 25_345
Ni3 S3 S3 82.14(9) 1_455 25_345
Ni3 S3 S3 33.62(10) 1_465 25_345
Ni3 S3 S3 123.99(16) . 25_345
Ni2 S3 S3 134.81(6) . 25_345
S3 S3 S3 60.21(7) 25_445 25_345
Ni4 Ni3 Ni4 81.28(9) 25_535 .
Ni4 Ni3 Ni4 134.2(2) 25_535 25_435
Ni4 Ni3 Ni4 81.28(9) . 25_435
Ni4 Ni3 Ni4 81.28(9) 25_535 1_545
Ni4 Ni3 Ni4 134.2(2) . 1_545
Ni4 Ni3 Ni4 81.28(9) 25_435 1_545
Ni4 Ni3 S3 67.08(12) 25_535 25_435
Ni4 Ni3 S3 67.08(12) . 25_435
Ni4 Ni3 S3 67.08(12) 25_435 25_435
Ni4 Ni3 S3 67.08(12) 1_545 25_435
Ni4 Ni3 Ni1 106.05(6) 25_535 .
Ni4 Ni3 Ni1 68.17(6) . .
Ni4 Ni3 Ni1 106.05(6) 25_435 .
Ni4 Ni3 Ni1 157.66(19) 1_545 .
S3 Ni3 Ni1 135.25(7) 25_435 .
Ni4 Ni3 Ni1 106.05(6) 25_535 1_545
Ni4 Ni3 Ni1 157.66(19) . 1_545
Ni4 Ni3 Ni1 106.05(6) 25_435 1_545
Ni4 Ni3 Ni1 68.17(6) 1_545 1_545
S3 Ni3 Ni1 135.25(7) 25_435 1_545
Ni1 Ni3 Ni1 89.49(14) . 1_545
Ni4 Ni3 Ni1 157.66(19) 25_535 21_545
Ni4 Ni3 Ni1 106.05(6) . 21_545
Ni4 Ni3 Ni1 68.17(6) 25_435 21_545
Ni4 Ni3 Ni1 106.05(6) 1_545 21_545
S3 Ni3 Ni1 135.25(7) 25_435 21_545
Ni1 Ni3 Ni1 59.71(8) . 21_545
Ni1 Ni3 Ni1 59.71(8) 1_545 21_545
Ni4 Ni3 Ni1 68.17(6) 25_535 21_645
Ni4 Ni3 Ni1 106.05(6) . 21_645
Ni4 Ni3 Ni1 157.66(19) 25_435 21_645
Ni4 Ni3 Ni1 106.05(6) 1_545 21_645
S3 Ni3 Ni1 135.25(7) 25_435 21_645
Ni1 Ni3 Ni1 59.71(8) . 21_645
Ni1 Ni3 Ni1 59.71(8) 1_545 21_645
Ni1 Ni3 Ni1 89.49(14) 21_545 21_645
Ni4 Ni3 S3 135.60(6) 25_535 1_545
Ni4 Ni3 S3 135.60(6) . 1_545
Ni4 Ni3 S3 55.71(3) 25_435 1_545
Ni4 Ni3 S3 55.71(3) 1_545 1_545
S3 Ni3 S3 101.19(12) 25_435 1_545
Ni1 Ni3 S3 110.52(15) . 1_545
Ni1 Ni3 S3 51.23(7) 1_545 1_545
Ni1 Ni3 S3 51.23(7) 21_545 1_545
Ni1 Ni3 S3 110.52(15) 21_645 1_545
Ni4 Ni3 S3 55.71(3) 25_535 1_655
Ni4 Ni3 S3 55.71(3) . 1_655
Ni4 Ni3 S3 135.60(6) 25_435 1_655
Ni4 Ni3 S3 135.60(6) 1_545 1_655
S3 Ni3 S3 101.19(12) 25_435 1_655
Ni1 Ni3 S3 51.23(7) . 1_655
Ni1 Ni3 S3 110.52(15) 1_545 1_655
Ni1 Ni3 S3 110.52(15) 21_545 1_655
Ni1 Ni3 S3 51.23(7) 21_645 1_655
S3 Ni3 S3 157.6(2) 1_545 1_655
Ni4 Ni3 S3 55.71(3) 25_535 1_645
Ni4 Ni3 S3 135.60(6) . 1_645
Ni4 Ni3 S3 135.60(6) 25_435 1_645
Ni4 Ni3 S3 55.71(3) 1_545 1_645
S3 Ni3 S3 101.19(12) 25_435 1_645
Ni1 Ni3 S3 110.52(15) . 1_645
Ni1 Ni3 S3 51.23(7) 1_545 1_645
Ni1 Ni3 S3 110.52(15) 21_545 1_645
Ni1 Ni3 S3 51.23(7) 21_645 1_645
S3 Ni3 S3 87.84(5) 1_545 1_645
S3 Ni3 S3 87.84(5) 1_655 1_645
Ni3 Ni4 Ni3 98.72(9) . 25_535
Ni3 Ni4 Ni3 98.72(9) . 25_435
Ni3 Ni4 Ni3 134.2(2) 25_535 25_435
Ni3 Ni4 Ni3 134.2(2) . 1_565
Ni3 Ni4 Ni3 98.72(9) 25_535 1_565
Ni3 Ni4 Ni3 98.72(9) 25_435 1_565
Ni3 Ni4 S3 167.83(14) . 25_445
Ni3 Ni4 S3 77.07(7) 25_535 25_445
Ni3 Ni4 S3 77.07(7) 25_435 25_445
Ni3 Ni4 S3 58.01(12) 1_565 25_445
Ni3 Ni4 S3 58.01(12) . 25_435
Ni3 Ni4 S3 77.07(7) 25_535 25_435
Ni3 Ni4 S3 77.07(7) 25_435 25_435
Ni3 Ni4 S3 167.83(14) 1_565 25_435
S3 Ni4 S3 109.82(11) 25_445 25_435
Ni3 Ni4 S3 77.07(7) . 1_655
Ni3 Ni4 S3 58.01(12) 25_535 1_655
Ni3 Ni4 S3 167.83(14) 25_435 1_655
Ni3 Ni4 S3 77.07(7) 1_565 1_655
S3 Ni4 S3 109.30(5) 25_445 1_655
S3 Ni4 S3 109.30(5) 25_435 1_655
Ni3 Ni4 S3 77.06(7) . .
Ni3 Ni4 S3 167.83(14) 25_535 .
Ni3 Ni4 S3 58.01(12) 25_435 .
Ni3 Ni4 S3 77.06(7) 1_565 .
S3 Ni4 S3 109.30(5) 25_445 .
S3 Ni4 S3 109.30(5) 25_435 .
S3 Ni4 S3 109.82(11) 1_655 .
Ni3 Ni4 Ni4 130.64(4) . 25_545
Ni3 Ni4 Ni4 49.36(4) 25_535 25_545
Ni3 Ni4 Ni4 130.64(4) 25_435 25_545
Ni3 Ni4 Ni4 49.36(4) 1_565 25_545
S3 Ni4 Ni4 54.65(3) 25_445 25_545
S3 Ni4 Ni4 125.35(3) 25_435 25_545
S3 Ni4 Ni4 54.65(3) 1_655 25_545
S3 Ni4 Ni4 125.35(3) . 25_545
Ni3 Ni4 Ni4 49.36(4) . 25_435
Ni3 Ni4 Ni4 130.64(4) 25_535 25_435
Ni3 Ni4 Ni4 49.36(4) 25_435 25_435
Ni3 Ni4 Ni4 130.64(4) 1_565 25_435
S3 Ni4 Ni4 125.35(3) 25_445 25_435
S3 Ni4 Ni4 54.65(3) 25_435 25_435
S3 Ni4 Ni4 125.35(3) 1_655 25_435
S3 Ni4 Ni4 54.65(3) . 25_435
Ni4 Ni4 Ni4 180.0 25_545 25_435
Ni3 Ni4 Ni4 130.64(4) . 25_445
Ni3 Ni4 Ni4 130.64(4) 25_535 25_445
Ni3 Ni4 Ni4 49.36(4) 25_435 25_445
Ni3 Ni4 Ni4 49.36(4) 1_565 25_445
S3 Ni4 Ni4 54.65(3) 25_445 25_445
S3 Ni4 Ni4 125.35(3) 25_435 25_445
S3 Ni4 Ni4 125.35(3) 1_655 25_445
S3 Ni4 Ni4 54.65(3) . 25_445
Ni4 Ni4 Ni4 90.0 25_545 25_445
Ni4 Ni4 Ni4 90.0 25_435 25_445
Ni3 Ni4 Ni4 49.36(4) . 25_535
Ni3 Ni4 Ni4 49.36(4) 25_535 25_535
Ni3 Ni4 Ni4 130.64(4) 25_435 25_535
Ni3 Ni4 Ni4 130.64(4) 1_565 25_535
S3 Ni4 Ni4 125.35(3) 25_445 25_535
S3 Ni4 Ni4 54.65(3) 25_435 25_535
S3 Ni4 Ni4 54.65(3) 1_655 25_535
S3 Ni4 Ni4 125.35(3) . 25_535
Ni4 Ni4 Ni4 90.0 25_545 25_535
Ni4 Ni4 Ni4 90.0 25_435 25_535
Ni4 Ni4 Ni4 180.0 25_445 25_535
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sn1 Ni2 2.5809(4) 1_665
Sn1 Ni2 2.5809(4) .
Sn1 Ni2 2.5809(4) 1_565
Sn1 Ni2 2.5809(4) 1_655
Sn1 Ni1 2.6508(7) 1_565
Sn1 Ni1 2.6508(7) 17_545
Sn1 Ni1 2.6508(7) 21_655
Sn1 Ni1 2.6508(7) 5_455
Sn1 Ni1 2.6508(7) 17
Sn1 Ni1 2.6508(7) 21
Sn1 Ni1 2.6508(7) 5
Sn1 Ni1 2.6508(7) .
Ni1 S3 2.2585(17) .
Ni1 S3 2.2586(17) 1_655
Ni1 Ni1 2.5809(4) 21_655
Ni1 Ni1 2.5809(4) 21_545
Ni1 Ni1 2.5809(4) 21
Ni1 Ni1 2.5809(4) 21_645
Ni1 Ni3 2.592(3) 1_565
Ni1 Ni3 2.592(3) .
Ni1 Ni4 2.6127(9) .
Ni1 Sn1 2.6508(7) 1_545
Ni1 Ni2 2.6508(7) .
Ni2 Sn1 2.5809(4) 1_445
Ni2 Sn1 2.5809(4) 1_455
Ni2 Sn1 2.5809(4) 1_545
Ni2 Ni1 2.6508(7) 21
Ni2 Ni1 2.6508(7) 5_445
Ni2 Ni1 2.6508(7) 17_445
Ni2 Ni1 2.6508(7) 21_545
Ni2 Ni1 2.6508(7) 1_455
Ni2 Ni1 2.6508(7) 17_545
Ni2 Ni1 2.6508(7) 5_455
S3 Ni3 2.054(5) 25_435
S3 Ni4 2.2304(15) 25_445
S3 Ni4 2.2304(15) .
S3 Ni4 2.2304(15) 25_435
S3 Ni4 2.2304(15) 1_455
S3 Ni1 2.2585(17) 21_545
S3 Ni1 2.2585(17) 1_455
S3 Ni1 2.2585(17) 21
S3 Ni3 2.6310(12) 1_565
S3 Ni3 2.6310(12) 1_455
S3 Ni3 2.6310(12) 1_465
S3 Ni3 2.6310(12) .
S3 S3 3.638(4) 25_445
S3 S3 3.638(4) 25_345
Ni3 Ni4 1.9814(18) 25_535
Ni3 Ni4 1.9814(18) .
Ni3 Ni4 1.9814(18) 25_435
Ni3 Ni4 1.9814(18) 1_545
Ni3 S3 2.054(5) 25_435
Ni3 Ni1 2.592(3) 1_545
Ni3 Ni1 2.592(3) 21_545
Ni3 Ni1 2.592(3) 21_645
Ni3 S3 2.6310(12) 1_545
Ni3 S3 2.6310(12) 1_655
Ni3 S3 2.6310(12) 1_645
Ni4 Ni3 1.9814(18) 25_535
Ni4 Ni3 1.9814(18) 25_435
Ni4 Ni3 1.9814(18) 1_565
Ni4 S3 2.2303(15) 25_445
Ni4 S3 2.2303(15) 25_435
Ni4 S3 2.2303(15) 1_655
Ni4 Ni4 2.5809(4) 25_545
Ni4 Ni4 2.5809(4) 25_435
Ni4 Ni4 2.5809(4) 25_445
Ni4 Ni4 2.5809(4) 25_535
