#------------------------------------------------------------------------------
#$Date: 2021-04-05 17:16:29 +0300 (Mon, 05 Apr 2021) $
#$Revision: 263673 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/01/1560106.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_1560106
loop_
_publ_author_name
'Lee, Jie Yie'
'Ling, Sanliang'
'Argent, Stephen P.'
'Senn, Mark S.'
'Cañadillas-Delgado, Laura'
'Cliffe, Matthew J.'
_publ_section_title
;
 Controlling multiple orderings in metal thiocyanate molecular perovskites
 Ax{Ni[Bi(SCN)6]}
;
_journal_issue                   10
_journal_name_full               'Chemical Science'
_journal_page_first              3516
_journal_page_last               3525
_journal_paper_doi               10.1039/D0SC06619B
_journal_volume                  12
_journal_year                    2021
_chemical_formula_moiety         'Bi C6 N6 Ni S6, C N'
_chemical_formula_sum            'C7 Bi N7 Ni S6'
_chemical_formula_weight         642.19
_chemical_name_systematic
'Methylammonium nickel hexathiocyanatobismuthate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yac'
_space_group_name_H-M_alt        'P 1 2/n 1'
_atom_sites_solution_primary     dual
_audit_creation_date             2020-04-29
_audit_creation_method
;
Olex2 1.3
(compiled 2020.01.31 svn.r88ba2a32 for OlexSys, GUI svn.r6032)
;
_audit_update_record
;
2020-11-18 deposited with the CCDC.	2021-01-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.2240(10)
_cell_angle_gamma                90
_cell_formula_units_Z            24
_cell_length_a                   12.21600(10)
_cell_length_b                   36.8375(4)
_cell_length_c                   24.5263(3)
_cell_measurement_reflns_used    18570
_cell_measurement_temperature    120.0(2)
_cell_measurement_theta_max      72.7830
_cell_measurement_theta_min      6.2390
_cell_volume                     11036.9(2)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.0(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2349
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -5.00  38.00   1.00    5.00    --  -41.82  19.00-180.00   43
  2  ω   -130.00  46.00   1.00    5.00    --  -41.82   0.00   0.00  176
  3  ω     27.00  98.00   1.00    5.00    --   41.82-125.00  90.00   71
  4  ω     25.00  96.00   1.00    5.00    --   41.82-122.00 -68.00   71
  5  ω     28.00  57.00   1.00   20.00    --  104.36 -30.00 120.00   29
  6  ω     76.00 178.00   1.00   20.00    --  104.36  30.00  90.00  102
  7  ω     22.00 106.00   1.00   20.00    --  104.36 -94.00  90.00   84
  8  ω     28.00  57.00   1.00   20.00    --  104.36 -30.00 -90.00   29
  9  ω     28.00  57.00   1.00   20.00    --  104.36 -30.00 150.00   29
 10  ω     97.00 178.00   1.00   20.00    --  104.36 125.00 -90.00   81
 11  ω     97.00 178.00   1.00   20.00    --  104.36 125.00 150.00   81
 12  ω     31.00 112.00   1.00   20.00    --  104.36-125.00 -60.00   81
 13  ω     28.00  57.00   1.00   20.00    --  104.36 -30.00-180.00   29
 14  ω     31.00  72.00   1.00   20.00    --  104.36 -45.00-120.00   41
 15  ω     97.00 178.00   1.00   20.00    --  104.36 125.00 -30.00   81
 16  ω    103.00 178.00   1.00   20.00    --  104.36  77.00 -60.00   75
 17  ω     39.00 130.00   1.00   20.00    --  104.36-150.00 129.00   91
 18  ω     31.00  72.00   1.00   20.00    --  104.36 -45.00  60.00   41
 19  ω     28.00  57.00   1.00   20.00    --  104.36 -30.00 -60.00   29
 20  ω    103.00 178.00   1.00   20.00    --  104.36  77.00-180.00   75
 21  ω     28.00 127.00   1.00   20.00    --  104.36 -77.00-120.00   99
 22  ω   -116.00 -17.00   1.00    5.00    --  -41.82 -38.00-150.00   99
 23  ω   -114.00 -14.00   1.00    5.00    --  -41.82 -57.00 -30.00  100
 24  ω    -21.00  32.00   1.00    5.00    --  -41.82  38.00 120.00   53
 25  ω     14.00 114.00   1.00    5.00    --   41.82  57.00-180.00  100
 26  ω     76.00 118.00   1.00   20.00    --  104.36  30.00 -90.00   42
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'GV1000, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0594501000
_diffrn_orient_matrix_UB_12      -0.0365669000
_diffrn_orient_matrix_UB_13      0.0069873000
_diffrn_orient_matrix_UB_21      0.1110664000
_diffrn_orient_matrix_UB_22      0.0198224000
_diffrn_orient_matrix_UB_23      -0.0004108000
_diffrn_orient_matrix_UB_31      -0.0054616000
_diffrn_orient_matrix_UB_32      0.0042984000
_diffrn_orient_matrix_UB_33      0.0624376000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_av_unetI/netI     0.0308
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            123648
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.978
_diffrn_reflns_theta_min         3.600
_diffrn_source                   'gradient vaccum rotating-anode X-ray tube'
_diffrn_source_type              'GV1000 (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    26.251
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.937
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.319
_exptl_crystal_description       block
_exptl_crystal_F_000             7152
_exptl_crystal_preparation       'Evaporation from butanone'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: butanone'
_exptl_crystal_size_max          0.065
_exptl_crystal_size_mid          0.057
_exptl_crystal_size_min          0.022
_refine_diff_density_max         1.510
_refine_diff_density_min         -1.895
_refine_diff_density_rms         0.167
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1272
_refine_ls_number_reflns         21661
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0422
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0236P)²+68.6271P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0916
_refine_ls_wR_factor_ref         0.0962
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18472
_reflns_number_total             21661
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc06619b3.cif
_cod_data_source_block           3MeNH3NiBiSCN6
_cod_depositor_comments
'Adding full bibliography for 1560103--1560109.cif.'
_cod_database_code               1560106
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C7N7H6S6Ni1Bi1
_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.
;
_reflns_odcompleteness_completeness 99.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.811(1)
 0.189(1)
2. Uiso/Uaniso restraints and constraints
Uanis(C51A) = Uanis(C51B)
Uanis(S50A) = Uanis(S50B)
Uanis(C54B) = Uanis(C54A)
Uanis(C21B) = Uanis(C21A)
Uanis(C7MB) = Uanis(C7MA)
Uanis(S54A) = Uanis(S54B) = Uanis(C54A) = Uanis(C54B)
Uanis(S42B) = Uanis(S42A)
Uanis(C50) = Uanis(S50A)
Uanis(C21B) = Uanis(S21B)
Uanis(C21A) = Uanis(S21A)
3. Others
 Sof(C7MB)=1-FVAR(1)
 Sof(C7MA)=FVAR(1)
 Sof(S52B)=1-FVAR(2)
 Sof(S52A)=FVAR(2)
 Sof(C54B)=Sof(S54B)=1-FVAR(3)
 Sof(C54A)=Sof(S54A)=FVAR(3)
 Sof(S50B)=1-FVAR(4)
 Sof(S50A)=FVAR(4)
 Sof(C51A)=Sof(S51A)=1-FVAR(5)
 Sof(C51B)=Sof(S51B)=FVAR(5)
 Sof(C21A)=Sof(S21A)=1-FVAR(6)
 Sof(C21B)=Sof(S21B)=FVAR(6)
 Sof(S22A)=1-FVAR(7)
 Sof(S22B)=FVAR(7)
 Sof(S20B)=1-FVAR(8)
 Sof(S20A)=FVAR(8)
 Sof(S42A)=1-FVAR(9)
 Sof(S42B)=FVAR(9)
 Fixed Sof: C1MA(0.5) C2MA(0.5) C4MA(0.5) C6MA(0.5) N1MA(0.5) N2MA(0.5)
 N4MA(0.5) N6MA(0.5)
;
_olex2_submission_original_sample_id NIMJCC
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.788
_oxdiff_exptl_absorpt_empirical_full_min 0.651
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
Bi1 Bi 0.00540(2) 0.25553(2) 0.62944(2) 0.02050(7) Uani 1 1 d . . . . .
Bi2 Bi 0.49992(2) 0.41409(2) 0.62899(2) 0.01775(7) Uani 1 1 d . . . . .
Bi3 Bi 0.48574(2) 0.58738(2) 0.87218(2) 0.02028(7) Uani 1 1 d . . . . .
Bi4 Bi 0.49682(3) 0.91566(2) 0.86785(2) 0.02649(8) Uani 1 1 d . . . . .
Bi5 Bi 1.01092(2) 0.75295(2) 0.87220(2) 0.02055(7) Uani 1 1 d . . . . .
Bi6 Bi 0.01616(3) 0.08767(2) 0.87148(2) 0.02176(7) Uani 1 1 d . . . . .
C7MA C 0.2559(18) 0.8465(7) 0.9604(8) 0.056(5) Uani 0.58(2) 1 d . . P A 1
C1MA C -0.2015(17) -0.0244(6) 0.7432(10) 0.038(4) Uani 0.5 1 d . . P B -1
C2MA C 0.767(8) 0.1687(11) 0.746(5) 0.14(2) Uiso 0.5 1 d . . P C -1
C3MA C 0.2988(14) 0.5212(6) 0.9613(10) 0.145(12) Uani 1 1 d . . . . .
C4MA C 0.771(2) 0.4721(5) 0.7672(10) 0.045(6) Uani 0.5 1 d . . P D -1
C5MA C 0.7207(16) 0.6693(4) 1.0421(5) 0.085(6) Uani 1 1 d . . . . .
C6MA C 0.742(8) 0.6660(11) 0.745(3) 0.15(3) Uani 0.5 1 d . . P E -1
C7MB C 0.221(2) 0.8205(10) 0.9593(11) 0.056(5) Uani 0.42(2) 1 d . . P A 2
C8MA C 1.216(3) 1.0185(6) 0.9646(9) 0.23(2) Uani 1 1 d . . . . .
C10 C -0.0888(7) 0.0069(2) 0.5988(3) 0.0242(17) Uani 1 1 d . . . . .
C11 C 0.0625(7) 0.1142(2) 0.5020(4) 0.0303(19) Uani 1 1 d . . . . .
C12 C 0.0609(8) 0.1656(2) 0.6681(4) 0.031(2) Uani 1 1 d . . . . .
C13 C 0.2330(7) 0.0571(2) 0.6607(4) 0.0301(19) Uani 1 1 d . . . . .
C14 C -0.0869(6) 0.0694(2) 0.7410(4) 0.0267(18) Uani 1 1 d . . . . .
C15 C -0.2431(7) 0.1162(2) 0.6002(3) 0.0248(17) Uani 1 1 d . . . . .
C20 C -0.0609(8) 0.3403(2) 0.5787(4) 0.034(2) Uani 1 1 d . . . . .
C21A C -0.2400(16) 0.4518(6) 0.5991(8) 0.0319(7) Uani 0.552(5) 1 d . . P F 2
C21B C -0.2357(19) 0.4521(7) 0.6168(9) 0.0319(7) Uani 0.448(5) 1 d . . P F 1
C22 C 0.0564(9) 0.4455(2) 0.5035(4) 0.035(2) Uani 1 1 d . . . . .
C23 C 0.0904(6) 0.4969(2) 0.6641(3) 0.0196(16) Uani 1 1 d . . . . .
C24 C 0.2397(7) 0.3880(2) 0.6563(3) 0.0244(17) Uani 1 1 d . . . . .
C25 C -0.0825(6) 0.3930(2) 0.7426(3) 0.0227(17) Uani 1 1 d . . . . .
C30 C 0.4310(6) 0.5029(2) 0.6693(3) 0.0210(16) Uani 1 1 d . . . . .
C31 C 0.5894(7) 0.5659(2) 0.5077(3) 0.0231(17) Uani 1 1 d . . . . .
C32 C 0.7402(7) 0.5682(2) 0.6703(3) 0.0236(17) Uani 1 1 d . . . . .
C33 C 0.5874(6) 0.6625(2) 0.6030(3) 0.0223(16) Uani 1 1 d . . . . .
C34 C 0.4323(8) 0.6148(2) 0.7422(4) 0.0296(19) Uani 1 1 d . . . . .
C35 C 0.2640(7) 0.6080(2) 0.5808(3) 0.0252(17) Uani 1 1 d . . . . .
C40 C 0.5859(7) 0.6719(2) 0.9008(4) 0.0262(18) Uani 1 1 d . . . . .
C41 C 0.4274(7) 0.7238(2) 0.7571(4) 0.0267(18) Uani 1 1 d . . . . .
C42 C 0.7411(7) 0.7721(2) 0.8297(4) 0.0277(18) Uani 1 1 d . . . . .
C43 C 0.4157(6) 0.8305(2) 0.8374(4) 0.0272(19) Uani 1 1 d . . . . .
C44 C 0.5919(7) 0.7715(2) 0.9949(4) 0.0255(18) Uani 1 1 d . . . . .
C45 C 0.2659(7) 0.7324(3) 0.9232(3) 0.0280(18) Uani 1 1 d . . . . .
C55 C 1.0677(6) 0.9488(2) 0.7594(4) 0.0245(17) Uani 1 1 d . . . . .
C50 C 1.0840(7) 0.8405(2) 0.8406(4) 0.0304(15) Uani 1 1 d . . . . .
C51A C 1.2395(16) 0.9358(5) 0.9244(9) 0.026(4) Uani 0.631(9) 1 d . . P G 1
C51B C 1.232(3) 0.9202(8) 0.9255(17) 0.026(4) Uani 0.369(9) 1 d . . P G 2
C52 C 0.9388(10) 0.9991(2) 0.9168(4) 0.038(2) Uani 1 1 d . . . . .
C53 C 0.9082(7) 0.8915(2) 0.9934(4) 0.0251(18) Uani 1 1 d . . . . .
C54A C 0.756(2) 0.8939(7) 0.8317(12) 0.0274(10) Uani 0.521(8) 1 d . . P H 2
C54B C 0.766(2) 0.9000(7) 0.8284(13) 0.0274(10) Uani 0.479(8) 1 d . . P H 1
C60 C -0.0863(6) 0.2749(2) 0.7588(4) 0.0266(18) Uani 1 1 d . . . . .
C61 C 0.2386(6) 0.2810(2) 0.8372(4) 0.0239(17) Uani 1 1 d . . . . .
C62 C -0.0639(7) 0.3308(2) 0.9226(3) 0.0261(18) Uani 1 1 d . . . . .
C63 C 0.0648(6) 0.2209(2) 0.9950(4) 0.0244(17) Uani 1 1 d . . . . .
C64 C -0.2374(7) 0.2235(2) 0.8995(4) 0.0246(17) Uani 1 1 d . . . . .
C65 C 0.0709(7) 0.1743(2) 0.8311(4) 0.0278(18) Uani 1 1 d . . . . .
N1MA N -0.1892(15) -0.0256(5) 0.7847(10) 0.049(5) Uani 0.5 1 d . . P I -1
N2MA N 0.680(2) 0.1928(6) 0.7244(10) 0.074(7) Uani 0.5 1 d . . P . .
N3MA N 0.2026(12) 0.5216(3) 0.9498(8) 0.111(6) Uani 1 1 d . . . . .
N4MA N 0.6569(14) 0.4808(5) 0.7648(8) 0.042(4) Uani 0.5 1 d . . P D -1
N5MA N 0.7965(9) 0.6989(3) 1.0336(4) 0.059(3) Uani 1 1 d . . . . .
N6MA N 0.678(2) 0.6911(6) 0.7750(9) 0.062(6) Uani 0.5 1 d . . P E -1
N7MA N 0.3408(9) 0.8176(3) 0.9639(5) 0.068(3) Uani 1 1 d . . . . .
N8MA N 1.2870(16) 1.0393(3) 0.9708(6) 0.108(6) Uani 1 1 d . . . . .
N10 N -0.0414(6) 0.03373(18) 0.5970(3) 0.0301(17) Uani 1 1 d . . . . .
N11 N 0.0438(6) 0.1007(2) 0.5436(3) 0.0312(17) Uani 1 1 d . . . . .
N12 N 0.0389(6) 0.13841(18) 0.6478(3) 0.0257(15) Uani 1 1 d . . . . .
N13 N 0.1539(6) 0.06886(19) 0.6417(3) 0.0267(15) Uani 1 1 d . . . . .
N14 N -0.0496(6) 0.0743(2) 0.6989(3) 0.0276(15) Uani 1 1 d . . . . .
N15 N -0.1595(5) 0.10317(18) 0.6050(3) 0.0236(14) Uani 1 1 d . . . . .
N20 N -0.0404(6) 0.36801(18) 0.5964(3) 0.0242(14) Uani 1 1 d . . . . .
N21 N -0.1547(5) 0.43804(19) 0.6113(3) 0.0275(16) Uani 1 1 d . . . . .
N22 N 0.0419(5) 0.43383(18) 0.5462(3) 0.0233(14) Uani 1 1 d . . . . .
N23 N 0.0488(6) 0.46997(18) 0.6516(3) 0.0233(14) Uani 1 1 d . . . . .
N24 N 0.1583(6) 0.40055(19) 0.6420(3) 0.0250(15) Uani 1 1 d . . . . .
N25 N -0.0463(5) 0.40317(19) 0.7027(3) 0.0252(15) Uani 1 1 d . . . . .
N30 N 0.4508(5) 0.53013(18) 0.6486(3) 0.0221(14) Uani 1 1 d . . . . .
N31 N 0.5385(6) 0.56503(19) 0.5469(3) 0.0259(15) Uani 1 1 d . . . . .
N32 N 0.6552(5) 0.57173(18) 0.6509(3) 0.0223(14) Uani 1 1 d . . . . .
N33 N 0.5462(5) 0.63454(18) 0.6061(3) 0.0228(14) Uani 1 1 d . . . . .
N34 N 0.4570(6) 0.60081(19) 0.7022(3) 0.0259(15) Uani 1 1 d . . . . .
N35 N 0.3424(6) 0.59470(19) 0.5980(3) 0.0260(15) Uani 1 1 d . . . . .
N40 N 0.5498(6) 0.6997(2) 0.8924(3) 0.0273(15) Uani 1 1 d . . . . .
N41 N 0.4566(6) 0.7358(2) 0.7975(3) 0.0298(16) Uani 1 1 d . . . . .
N42 N 0.6589(6) 0.76414(19) 0.8487(3) 0.0261(15) Uani 1 1 d . . . . .
N43 N 0.4523(6) 0.80411(19) 0.8537(3) 0.0280(16) Uani 1 1 d . . . . .
N44 N 0.5476(6) 0.76752(19) 0.9533(3) 0.0273(15) Uani 1 1 d . . . . .
N45 N 0.3471(5) 0.7408(2) 0.9036(3) 0.0303(17) Uani 1 1 d . . . . .
N55 N 1.0409(6) 0.93731(19) 0.8003(3) 0.0262(15) Uani 1 1 d . . . . .
N50 N 1.0454(6) 0.86706(18) 0.8544(3) 0.0278(16) Uani 1 1 d . . . . .
N51 N 1.1534(6) 0.9278(2) 0.9056(3) 0.0339(17) Uani 1 1 d . . . . .
N52 N 0.9543(5) 0.97095(18) 0.8983(3) 0.0233(14) Uani 1 1 d . . . . .
N53 N 0.9490(6) 0.90121(18) 0.9532(3) 0.0271(15) Uani 1 1 d . . . . .
N54 N 0.8408(5) 0.90657(18) 0.8497(3) 0.0261(15) Uani 1 1 d . . . . .
N60 N -0.0489(6) 0.2678(2) 0.7999(3) 0.0289(16) Uani 1 1 d . . . . .
N61 N 0.1597(6) 0.26919(18) 0.8556(3) 0.0254(15) Uani 1 1 d . . . . .
N62 N -0.0316(6) 0.30387(18) 0.9065(3) 0.0273(15) Uani 1 1 d . . . . .
N63 N 0.0504(6) 0.23622(19) 0.9542(3) 0.0268(15) Uani 1 1 d . . . . .
N64 N -0.1540(6) 0.23689(18) 0.8932(3) 0.0265(15) Uani 1 1 d . . . . .
N65 N 0.0414(6) 0.20122(18) 0.8487(3) 0.0238(14) Uani 1 1 d . . . . .
Ni1 Ni -0.00149(11) 0.08673(3) 0.62165(6) 0.0222(3) Uani 1 1 d . . . . .
Ni2 Ni 0.00174(10) 0.41844(3) 0.62455(5) 0.0162(3) Uani 1 1 d . . . . .
Ni3 Ni 0.49702(10) 0.58235(3) 0.62542(5) 0.0152(2) Uani 1 1 d . . . . .
Ni4 Ni 0.50243(11) 0.75177(3) 0.87490(6) 0.0225(3) Uani 1 1 d . . . . .
Ni5 Ni 0.99710(10) 0.91859(3) 0.87721(6) 0.0198(3) Uani 1 1 d . . . . .
Ni6 Ni 0.00377(11) 0.25274(3) 0.87699(6) 0.0196(3) Uani 1 1 d . . . . .
S10 S -0.16327(19) -0.03044(7) 0.60132(13) 0.0447(6) Uani 1 1 d . . . . .
S11 S 0.0915(2) 0.13513(7) 0.44357(11) 0.0413(6) Uani 1 1 d . . . . .
S12 S 0.0927(3) 0.20389(6) 0.70081(11) 0.0471(7) Uani 1 1 d . . . . .
S13 S 0.34713(19) 0.03938(7) 0.68690(13) 0.0450(7) Uani 1 1 d . . . . .
S14 S -0.1467(2) 0.06180(8) 0.80145(10) 0.0423(6) Uani 1 1 d . . . . .
S15 S -0.36269(18) 0.13862(6) 0.59338(13) 0.0413(6) Uani 1 1 d . . . . .
S20A S -0.0991(6) 0.30051(8) 0.55171(18) 0.0414(18) Uani 0.817(18) 1 d . . P J
2
S20B S -0.030(2) 0.3026(3) 0.5374(6) 0.028(6) Uani 0.183(18) 1 d . . P J 1
S21A S -0.3604(3) 0.47052(11) 0.5841(2) 0.0319(7) Uani 0.552(5) 1 d . . P F 2
S21B S -0.3490(4) 0.47599(13) 0.6224(3) 0.0319(7) Uani 0.448(5) 1 d . . P F 1
S22A S 0.0388(13) 0.46805(15) 0.4458(2) 0.029(3) Uani 0.39(2) 1 d . . P K 2
S22B S 0.1054(8) 0.4620(2) 0.44354(18) 0.042(2) Uani 0.61(2) 1 d . . P K 1
S23 S 0.15307(17) 0.53507(5) 0.68301(9) 0.0260(4) Uani 1 1 d . . . . .
S24 S 0.35542(17) 0.36731(6) 0.67621(11) 0.0327(5) Uani 1 1 d . . . . .
S25 S -0.13956(17) 0.37885(6) 0.80045(8) 0.0267(4) Uani 1 1 d . . . . .
S30 S 0.4010(2) 0.46428(6) 0.70148(9) 0.0317(5) Uani 1 1 d . . . . .
S31 S 0.66615(17) 0.56859(7) 0.45278(9) 0.0338(5) Uani 1 1 d . . . . .
S32 S 0.85917(18) 0.56260(9) 0.70229(10) 0.0481(8) Uani 1 1 d . . . . .
S33 S 0.65438(18) 0.70146(6) 0.60001(11) 0.0351(5) Uani 1 1 d . . . . .
S34 S 0.3976(3) 0.63599(7) 0.79924(10) 0.0469(7) Uani 1 1 d . . . . .
S35 S 0.15061(18) 0.62601(8) 0.55506(10) 0.0426(7) Uani 1 1 d . . . . .
S40 S 0.64619(18) 0.63200(6) 0.91356(11) 0.0350(5) Uani 1 1 d . . . . .
S41 S 0.3839(2) 0.70527(6) 0.69824(9) 0.0346(5) Uani 1 1 d . . . . .
S42A S 0.8621(13) 0.7783(5) 0.7950(7) 0.033(2) Uani 0.56(3) 1 d . . P L 2
S42B S 0.8543(17) 0.7880(6) 0.8052(8) 0.033(2) Uani 0.44(3) 1 d . . P L 1
S43 S 0.35896(18) 0.86923(6) 0.81492(10) 0.0317(5) Uani 1 1 d . . . . .
S44 S 0.65525(18) 0.77866(7) 1.05344(9) 0.0319(5) Uani 1 1 d . . . . .
S45 S 0.1494(2) 0.72006(11) 0.95230(12) 0.0599(9) Uani 1 1 d . . . . .
S55 S 1.1065(2) 0.96636(7) 0.69956(11) 0.0432(6) Uani 1 1 d . . . . .
S50A S 1.1531(13) 0.8025(4) 0.8303(8) 0.0304(15) Uani 0.44(3) 1 d . . P L 1
S50B S 1.1431(10) 0.8020(3) 0.8138(7) 0.0304(15) Uani 0.56(3) 1 d . . P L 2
S51A S 1.3612(3) 0.94561(14) 0.95206(16) 0.0391(15) Uani 0.631(9) 1 d . . P G 1
S51B S 1.3491(5) 0.9155(2) 0.9609(2) 0.032(2) Uani 0.369(9) 1 d . . P G 2
S52A S 0.8952(6) 1.03874(9) 0.94462(19) 0.0431(19) Uani 0.698(15) 1 d . . P M 2
S52B S 0.9677(10) 1.03641(18) 0.9532(3) 0.023(3) Uani 0.302(15) 1 d . . P M 1
S53 S 0.84434(17) 0.87802(6) 1.04988(9) 0.0278(4) Uani 1 1 d . . . . .
S54A S 0.6467(5) 0.87654(19) 0.8048(3) 0.0274(10) Uani 0.521(8) 1 d . . P H 2
S54B S 0.6433(6) 0.8908(2) 0.7929(3) 0.0274(10) Uani 0.479(8) 1 d . . P H 1
S60 S -0.1464(2) 0.28554(10) 0.69969(10) 0.0496(8) Uani 1 1 d . . . . .
S61 S 0.35166(17) 0.29925(6) 0.81093(10) 0.0301(5) Uani 1 1 d . . . . .
S62 S -0.1106(2) 0.36977(6) 0.94692(10) 0.0392(6) Uani 1 1 d . . . . .
S63 S 0.0880(2) 0.19830(7) 1.05220(10) 0.0406(6) Uani 1 1 d . . . . .
S64 S -0.35588(18) 0.20198(6) 0.90615(13) 0.0436(7) Uani 1 1 d . . . . .
S65 S 0.1120(2) 0.13575(6) 0.80168(11) 0.0405(6) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Bi Bi -4.0111 8.9310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 0 0.0312
0 24 -2 0.0066
0 -24 -1 0.0116
0 -2 -16 0.0328
0 2 16 0.0279
-8 1 0 0.0246
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
S12 Bi1 S20A 172.73(10) . . ?
S12 Bi1 S20B 163.2(5) . . ?
S12 Bi1 S44 82.34(8) . 4_565 ?
S12 Bi1 S64 87.88(8) . 2_456 ?
S20B Bi1 S44 81.4(5) . 4_565 ?
S60 Bi1 S12 97.88(9) . . ?
S60 Bi1 S20A 83.33(16) . . ?
S60 Bi1 S20B 98.5(5) . . ?
S60 Bi1 S44 176.80(8) . 4_565 ?
S60 Bi1 S61 82.09(8) . 2_556 ?
S60 Bi1 S64 92.13(9) . 2_456 ?
S61 Bi1 S12 80.08(7) 2_556 . ?
S61 Bi1 S20A 107.20(10) 2_556 . ?
S61 Bi1 S20B 99.0(3) 2_556 . ?
S61 Bi1 S44 101.09(6) 2_556 4_565 ?
S61 Bi1 S64 165.75(8) 2_556 2_456 ?
S64 Bi1 S20A 84.90(11) 2_456 . ?
S64 Bi1 S20B 94.8(4) 2_456 . ?
S64 Bi1 S44 84.68(7) 2_456 4_565 ?
S24 Bi2 S21A 173.52(10) . 1_655 ?
S24 Bi2 S21B 157.08(13) . 1_655 ?
S24 Bi2 S25 80.53(7) . 2_556 ?
S24 Bi2 S30 82.39(7) . . ?
S24 Bi2 S31 88.89(7) . 3_666 ?
S24 Bi2 S62 103.12(7) . 2_556 ?
S25 Bi2 S21A 102.24(10) 2_556 1_655 ?
S25 Bi2 S21B 90.74(11) 2_556 1_655 ?
S25 Bi2 S30 100.24(7) 2_556 . ?
S25 Bi2 S31 164.47(7) 2_556 3_666 ?
S25 Bi2 S62 81.07(7) 2_556 2_556 ?
S30 Bi2 S21A 91.32(10) . 1_655 ?
S30 Bi2 S21B 78.35(12) . 1_655 ?
S30 Bi2 S31 89.50(7) . 3_666 ?
S31 Bi2 S21B 103.15(12) 3_666 1_655 ?
S62 Bi2 S21A 83.16(10) 2_556 1_655 ?
S62 Bi2 S21B 96.32(12) 2_556 1_655 ?
S62 Bi2 S30 174.49(7) 2_556 . ?
S62 Bi2 S31 90.38(8) 2_556 3_666 ?
S23 Bi3 S22B 99.0(2) 2_556 4_666 ?
S32 Bi3 S22A 91.6(2) 2_656 4_666 ?
S32 Bi3 S22B 81.29(14) 2_656 4_666 ?
S32 Bi3 S23 82.78(7) 2_656 2_556 ?
S32 Bi3 S35 168.57(9) 2_656 2_556 ?
S34 Bi3 S22A 169.8(3) . 4_666 ?
S34 Bi3 S22B 172.9(2) . 4_666 ?
S34 Bi3 S23 84.39(8) . 2_556 ?
S34 Bi3 S32 93.00(9) . 2_656 ?
S34 Bi3 S35 81.54(8) . 2_556 ?
S34 Bi3 S40 97.33(9) . . ?
S35 Bi3 S22B 103.32(12) 2_556 4_666 ?
S35 Bi3 S23 106.50(7) 2_556 2_556 ?
S40 Bi3 S22A 92.0(3) . 4_666 ?
S40 Bi3 S22B 78.2(2) . 4_666 ?
S40 Bi3 S23 169.98(7) . 2_556 ?
S40 Bi3 S32 87.27(8) . 2_656 ?
S40 Bi3 S35 83.52(7) . 2_556 ?
S11 Bi4 S10 89.85(8) 4_666 2_566 ?
S11 Bi4 S51B 75.02(14) 4_666 1_455 ?
S43 Bi4 S10 166.42(8) . 2_566 ?
S43 Bi4 S11 98.36(7) . 4_666 ?
S43 Bi4 S55 82.00(8) . 2_656 ?
S43 Bi4 S51A 103.09(9) . 1_455 ?
S43 Bi4 S51B 89.32(14) . 1_455 ?
S43 Bi4 S54A 79.52(14) . . ?
S43 Bi4 S54B 82.77(15) . . ?
S55 Bi4 S10 90.63(9) 2_656 2_566 ?
S55 Bi4 S11 175.66(8) 2_656 4_666 ?
S55 Bi4 S51A 84.73(11) 2_656 1_455 ?
S55 Bi4 S51B 100.68(14) 2_656 1_455 ?
S55 Bi4 S54A 108.18(16) 2_656 . ?
S51A Bi4 S10 87.47(10) 1_455 2_566 ?
S51A Bi4 S11 90.98(11) 1_455 4_666 ?
S51A Bi4 S51B 22.73(16) 1_455 1_455 ?
S54B Bi4 S10 86.85(15) . 2_566 ?
S54B Bi4 S11 87.33(17) . 4_666 ?
S54B Bi4 S55 97.00(17) . 2_656 ?
S54B Bi4 S51A 174.08(16) . 1_455 ?
S54B Bi4 S51B 159.4(2) . 1_455 ?
S33 Bi5 S45 88.36(8) 2_656 1_655 ?
S41 Bi5 S33 93.30(7) 2_656 2_656 ?
S41 Bi5 S42B 103.9(3) 2_656 . ?
S41 Bi5 S45 83.44(9) 2_656 1_655 ?
S41 Bi5 S50B 79.8(3) 2_656 . ?
S41 Bi5 S63 177.26(8) 2_656 3_667 ?
S42A Bi5 S50B 79.2(5) . . ?
S42B Bi5 S33 88.0(5) . 2_656 ?
S42B Bi5 S45 172.0(4) . 1_655 ?
S42B Bi5 S63 78.6(3) . 3_667 ?
S50A Bi5 S33 171.1(4) . 2_656 ?
S50A Bi5 S41 83.8(3) . 2_656 ?
S50A Bi5 S42B 84.6(6) . . ?
S50A Bi5 S45 99.6(4) . 1_655 ?
S50A Bi5 S63 95.5(3) . 3_667 ?
S63 Bi5 S33 87.78(8) 3_667 2_656 ?
S63 Bi5 S45 94.08(9) 3_667 1_655 ?
S13 Bi6 S52A 102.81(10) 2_556 1_445 ?
S13 Bi6 S53 105.50(7) 2_556 3_667 ?
S14 Bi6 S13 83.96(8) . 2_556 ?
S14 Bi6 S15 86.65(8) . 2_456 ?
S14 Bi6 S52A 78.92(15) . 1_445 ?
S14 Bi6 S52B 93.3(2) . 1_445 ?
S14 Bi6 S53 170.53(8) . 3_667 ?
S15 Bi6 S13 167.51(9) 2_456 2_556 ?
S15 Bi6 S52A 83.36(11) 2_456 1_445 ?
S15 Bi6 S52B 95.0(2) 2_456 1_445 ?
S15 Bi6 S53 83.92(7) 2_456 3_667 ?
S52B Bi6 S13 93.7(2) 1_445 2_556 ?
S52B Bi6 S52A 18.05(18) 1_445 1_445 ?
S52B Bi6 S53 86.74(19) 1_445 3_667 ?
S53 Bi6 S52A 99.13(14) 3_667 1_445 ?
S65 Bi6 S13 80.52(8) . 2_556 ?
S65 Bi6 S14 98.16(8) . . ?
S65 Bi6 S15 92.73(8) . 2_456 ?
S65 Bi6 S52A 175.21(16) . 1_445 ?
S65 Bi6 S52B 166.5(3) . 1_445 ?
S65 Bi6 S53 83.13(7) . 3_667 ?
N10 C10 S10 176.8(8) . . ?
N11 C11 S11 177.7(9) . . ?
N12 C12 S12 176.9(8) . . ?
N13 C13 S13 178.6(10) . . ?
N14 C14 S14 177.5(8) . . ?
N15 C15 S15 175.8(8) . . ?
N20 C20 S20A 176.3(9) . . ?
N20 C20 S20B 151.8(13) . . ?
N21 C21A S21A 178.1(17) . . ?
N21 C21B S21B 175(2) . . ?
N22 C22 S22A 161.7(11) . . ?
N22 C22 S22B 168.3(10) . . ?
N23 C23 S23 178.4(8) . . ?
N24 C24 S24 176.7(8) . . ?
N25 C25 S25 178.0(8) . . ?
N30 C30 S30 177.9(8) . . ?
N31 C31 S31 177.2(8) . . ?
N32 C32 S32 176.2(8) . . ?
N33 C33 S33 176.1(7) . . ?
N34 C34 S34 178.5(9) . . ?
N35 C35 S35 178.2(9) . . ?
N40 C40 S40 176.7(8) . . ?
N41 C41 S41 178.8(8) . . ?
N42 C42 S42A 171.3(10) . . ?
N42 C42 S42B 173.5(11) . . ?
N43 C43 S43 178.3(9) . . ?
N44 C44 S44 178.1(8) . . ?
N45 C45 S45 179.2(9) . . ?
N55 C55 S55 179.0(8) . . ?
N50 C50 S50A 169.9(12) . . ?
N50 C50 S50B 174.8(10) . . ?
N51 C51A S51A 177.8(17) . . ?
N51 C51B S51B 170(3) . . ?
N52 C52 S52A 171.2(10) . . ?
N52 C52 S52B 156.5(11) . . ?
N53 C53 S53 177.5(8) . . ?
N54 C54A S54A 177(2) . . ?
N54 C54B S54B 178(3) . . ?
N60 C60 S60 177.6(8) . . ?
N61 C61 S61 178.5(8) . . ?
N62 C62 S62 179.2(9) . . ?
N63 C63 S63 178.3(8) . . ?
N64 C64 S64 176.3(8) . . ?
N65 C65 S65 176.6(8) . . ?
C10 N10 Ni1 155.2(7) . . ?
C11 N11 Ni1 168.5(8) . . ?
C12 N12 Ni1 172.4(7) . . ?
C13 N13 Ni1 169.0(7) . . ?
C14 N14 Ni1 172.6(7) . . ?
C15 N15 Ni1 170.5(7) . . ?
C20 N20 Ni2 176.8(8) . . ?
C21A N21 Ni2 172.5(11) . . ?
C21B N21 Ni2 162.7(14) . . ?
C22 N22 Ni2 172.5(7) . . ?
C23 N23 Ni2 169.8(7) . . ?
C24 N24 Ni2 171.8(7) . . ?
C25 N25 Ni2 172.2(7) . . ?
C30 N30 Ni3 169.3(7) . . ?
C31 N31 Ni3 153.7(7) . . ?
C32 N32 Ni3 172.0(7) . . ?
C33 N33 Ni3 167.3(7) . . ?
C34 N34 Ni3 172.3(7) . . ?
C35 N35 Ni3 167.0(7) . . ?
C40 N40 Ni4 173.4(7) . . ?
C41 N41 Ni4 173.0(7) . . ?
C42 N42 Ni4 173.6(7) . . ?
C43 N43 Ni4 171.0(7) . . ?
C44 N44 Ni4 165.3(7) . . ?
C45 N45 Ni4 173.0(8) . . ?
C55 N55 Ni5 176.8(7) . . ?
C50 N50 Ni5 171.7(7) . . ?
C51A N51 Ni5 173.9(11) . . ?
C51B N51 Ni5 155.0(17) . . ?
C52 N52 Ni5 170.1(7) . . ?
C53 N53 Ni5 171.1(7) . . ?
C54A N54 Ni5 169.3(15) . . ?
C54B N54 Ni5 169.7(16) . . ?
C60 N60 Ni6 174.2(7) . . ?
C61 N61 Ni6 169.6(7) . . ?
C62 N62 Ni6 171.7(7) . . ?
C63 N63 Ni6 166.5(7) . . ?
C64 N64 Ni6 170.6(7) . . ?
C65 N65 Ni6 173.6(7) . . ?
N11 Ni1 N10 91.6(3) . . ?
N11 Ni1 N12 89.7(3) . . ?
N11 Ni1 N13 92.9(3) . . ?
N11 Ni1 N15 89.8(3) . . ?
N12 Ni1 N10 178.6(3) . . ?
N13 Ni1 N10 89.1(3) . . ?
N13 Ni1 N12 90.1(3) . . ?
N14 Ni1 N10 89.5(3) . . ?
N14 Ni1 N11 178.1(3) . . ?
N14 Ni1 N12 89.3(3) . . ?
N14 Ni1 N13 88.6(3) . . ?
N14 Ni1 N15 88.7(3) . . ?
N15 Ni1 N10 90.0(3) . . ?
N15 Ni1 N12 90.8(3) . . ?
N15 Ni1 N13 177.1(3) . . ?
N20 Ni2 N21 91.9(3) . . ?
N20 Ni2 N22 89.8(3) . . ?
N20 Ni2 N23 178.2(3) . . ?
N20 Ni2 N24 90.7(3) . . ?
N20 Ni2 N25 89.6(3) . . ?
N21 Ni2 N23 89.2(3) . . ?
N21 Ni2 N25 88.6(3) . . ?
N22 Ni2 N21 88.9(3) . . ?
N22 Ni2 N23 88.8(3) . . ?
N22 Ni2 N24 93.3(3) . . ?
N22 Ni2 N25 177.4(3) . . ?
N24 Ni2 N21 176.6(3) . . ?
N24 Ni2 N23 88.3(3) . . ?
N24 Ni2 N25 89.2(3) . . ?
N25 Ni2 N23 91.8(3) . . ?
N30 Ni3 N31 92.1(3) . . ?
N32 Ni3 N30 89.8(3) . . ?
N32 Ni3 N31 89.5(3) . . ?
N32 Ni3 N33 88.5(3) . . ?
N33 Ni3 N30 177.2(3) . . ?
N33 Ni3 N31 90.1(3) . . ?
N34 Ni3 N30 89.4(3) . . ?
N34 Ni3 N31 178.5(3) . . ?
N34 Ni3 N32 90.6(3) . . ?
N34 Ni3 N33 88.4(3) . . ?
N35 Ni3 N30 92.5(3) . . ?
N35 Ni3 N31 89.5(3) . . ?
N35 Ni3 N32 177.5(3) . . ?
N35 Ni3 N33 89.2(3) . . ?
N35 Ni3 N34 90.3(3) . . ?
N40 Ni4 N41 90.1(3) . . ?
N40 Ni4 N42 90.6(3) . . ?
N40 Ni4 N43 177.5(3) . . ?
N40 Ni4 N44 89.7(3) . . ?
N40 Ni4 N45 90.3(3) . . ?
N41 Ni4 N42 91.4(3) . . ?
N41 Ni4 N43 87.4(3) . . ?
N41 Ni4 N44 179.5(3) . . ?
N41 Ni4 N45 90.6(3) . . ?
N42 Ni4 N43 89.4(3) . . ?
N42 Ni4 N44 89.1(3) . . ?
N44 Ni4 N43 92.8(3) . . ?
N45 Ni4 N42 177.8(3) . . ?
N45 Ni4 N43 89.8(3) . . ?
N45 Ni4 N44 88.9(3) . . ?
N50 Ni5 N55 89.1(3) . . ?
N50 Ni5 N54 88.8(3) . . ?
N51 Ni5 N55 90.6(3) . . ?
N51 Ni5 N50 88.7(3) . . ?
N51 Ni5 N52 89.8(3) . . ?
N51 Ni5 N53 90.7(3) . . ?
N51 Ni5 N54 177.1(3) . . ?
N52 Ni5 N55 89.1(3) . . ?
N52 Ni5 N50 177.6(3) . . ?
N52 Ni5 N54 92.7(3) . . ?
N53 Ni5 N55 178.0(3) . . ?
N53 Ni5 N50 92.4(3) . . ?
N53 Ni5 N52 89.5(3) . . ?
N53 Ni5 N54 87.9(3) . . ?
N54 Ni5 N55 90.9(3) . . ?
N60 Ni6 N65 90.4(3) . . ?
N61 Ni6 N60 88.5(3) . . ?
N61 Ni6 N65 88.7(3) . . ?
N62 Ni6 N60 90.7(3) . . ?
N62 Ni6 N61 90.9(3) . . ?
N62 Ni6 N63 90.2(3) . . ?
N62 Ni6 N65 178.8(3) . . ?
N63 Ni6 N60 177.4(3) . . ?
N63 Ni6 N61 93.9(3) . . ?
N63 Ni6 N65 88.7(3) . . ?
N64 Ni6 N60 87.9(3) . . ?
N64 Ni6 N61 176.3(3) . . ?
N64 Ni6 N62 89.7(3) . . ?
N64 Ni6 N63 89.7(3) . . ?
N64 Ni6 N65 90.8(3) . . ?
C10 S10 Bi4 101.0(3) . 2_546 ?
C11 S11 Bi4 99.7(3) . 4_565 ?
C12 S12 Bi1 100.8(3) . . ?
C13 S13 Bi6 93.0(3) . 2_556 ?
C14 S14 Bi6 100.1(3) . . ?
C15 S15 Bi6 102.9(3) . 2_456 ?
C20 S20A Bi1 97.0(3) . . ?
C20 S20B Bi1 93.2(7) . . ?
C21B S21B Bi2 96.7(9) . 1_455 ?
C22 S22A Bi3 102.4(4) . 4_565 ?
C22 S22B Bi3 96.8(4) . 4_565 ?
C23 S23 Bi3 99.4(3) . 2_556 ?
C24 S24 Bi2 97.8(3) . . ?
C25 S25 Bi2 97.3(3) . 2_556 ?
C30 S30 Bi2 99.5(3) . . ?
C31 S31 Bi2 100.3(3) . 3_666 ?
C32 S32 Bi3 104.2(3) . 2_656 ?
C33 S33 Bi5 102.4(3) . 2_656 ?
C34 S34 Bi3 98.1(3) . . ?
C35 S35 Bi3 93.0(3) . 2_556 ?
C40 S40 Bi3 98.2(3) . . ?
C41 S41 Bi5 97.6(3) . 2_656 ?
C42 S42A Bi5 100.3(8) . . ?
C42 S42B Bi5 101.3(10) . . ?
C43 S43 Bi4 97.1(3) . . ?
C44 S44 Bi1 101.2(3) . 4_666 ?
C45 S45 Bi5 95.4(3) . 1_455 ?
C55 S55 Bi4 97.5(3) . 2_656 ?
C50 S50A Bi5 100.6(7) . . ?
C50 S50B Bi5 95.3(6) . . ?
C51A S51A Bi4 98.0(7) . 1_655 ?
C52 S52A Bi6 97.1(4) . 1_665 ?
C52 S52B Bi6 102.5(4) . 1_665 ?
C53 S53 Bi6 98.6(3) . 3_667 ?
C54A S54A Bi4 96.3(10) . . ?
C54B S54B Bi4 99.4(9) . . ?
C60 S60 Bi1 98.8(3) . . ?
C61 S61 Bi1 94.7(3) . 2_556 ?
C62 S62 Bi2 95.6(3) . 2_556 ?
C63 S63 Bi5 99.4(3) . 3_667 ?
C64 S64 Bi1 101.5(3) . 2_456 ?
C65 S65 Bi6 98.6(3) . . ?
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 S12 2.794(2) . ?
Bi1 S20A 2.827(3) . ?
Bi1 S20B 2.877(13) . ?
Bi1 S44 2.905(2) 4_565 ?
Bi1 S60 2.767(3) . ?
Bi1 S61 2.786(2) 2_556 ?
Bi1 S64 2.824(2) 2_456 ?
Bi2 S21A 2.908(4) 1_655 ?
Bi2 S21B 2.938(5) 1_655 ?
Bi2 S24 2.728(2) . ?
Bi2 S25 2.751(2) 2_556 ?
Bi2 S30 2.839(2) . ?
Bi2 S31 2.918(2) 3_666 ?
Bi2 S62 2.825(2) 2_556 ?
Bi3 S22A 2.801(6) 4_666 ?
Bi3 S22B 2.913(4) 4_666 ?
Bi3 S23 2.899(2) 2_556 ?
Bi3 S32 2.790(2) 2_656 ?
Bi3 S34 2.748(3) . ?
Bi3 S35 2.830(2) 2_556 ?
Bi3 S40 2.749(2) . ?
Bi4 S10 2.939(2) 2_566 ?
Bi4 S11 2.876(3) 4_666 ?
Bi4 S43 2.726(2) . ?
Bi4 S55 2.793(3) 2_656 ?
Bi4 S51A 2.873(4) 1_455 ?
Bi4 S51B 2.915(6) 1_455 ?
Bi4 S54A 2.801(7) . ?
Bi4 S54B 2.728(7) . ?
Bi5 S33 2.855(2) 2_656 ?
Bi5 S41 2.781(2) 2_656 ?
Bi5 S42A 2.781(17) . ?
Bi5 S42B 2.83(2) . ?
Bi5 S45 2.857(3) 1_655 ?
Bi5 S50A 2.724(15) . ?
Bi5 S50B 2.819(12) . ?
Bi5 S63 2.853(2) 3_667 ?
Bi6 S13 2.832(2) 2_556 ?
Bi6 S14 2.791(2) . ?
Bi6 S15 2.791(2) 2_456 ?
Bi6 S52A 2.944(4) 1_445 ?
Bi6 S52B 2.818(7) 1_445 ?
Bi6 S53 2.863(2) 3_667 ?
Bi6 S65 2.730(2) . ?
C7MA N7MA 1.49(3) . ?
C1MA N1MA 1.50(3) 2_456 ?
C2MA N2MA 1.48(9) . ?
C3MA N3MA 1.21(2) . ?
C4MA N4MA 1.43(3) . ?
C5MA N5MA 1.447(17) . ?
C6MA N6MA 1.42(6) . ?
C7MB N7MA 1.47(3) . ?
C8MA N8MA 1.17(3) . ?
C10 N10 1.147(11) . ?
C10 S10 1.650(9) . ?
C11 N11 1.159(12) . ?
C11 S11 1.666(10) . ?
C12 N12 1.149(11) . ?
C12 S12 1.668(9) . ?
C13 N13 1.155(11) . ?
C13 S13 1.666(9) . ?
C14 N14 1.147(11) . ?
C14 S14 1.678(9) . ?
C15 N15 1.135(11) . ?
C15 S15 1.685(9) . ?
C20 N20 1.138(11) . ?
C20 S20A 1.673(9) . ?
C20 S20B 1.760(17) . ?
C21A N21 1.20(2) . ?
C21A S21A 1.67(2) . ?
C21B N21 1.12(3) . ?
C21B S21B 1.65(2) . ?
C22 N22 1.147(11) . ?
C22 S22A 1.653(10) . ?
C22 S22B 1.702(10) . ?
C23 N23 1.156(10) . ?
C23 S23 1.666(8) . ?
C24 N24 1.151(11) . ?
C24 S24 1.676(9) . ?
C25 N25 1.140(11) . ?
C25 S25 1.666(8) . ?
C30 N30 1.151(10) . ?
C30 S30 1.668(8) . ?
C31 N31 1.148(11) . ?
C31 S31 1.647(9) . ?
C32 N32 1.148(11) . ?
C32 S32 1.662(8) . ?
C33 N33 1.150(10) . ?
C33 S33 1.654(8) . ?
C34 N34 1.151(11) . ?
C34 S34 1.657(9) . ?
C35 N35 1.154(11) . ?
C35 S35 1.659(9) . ?
C40 N40 1.133(11) . ?
C40 S40 1.672(9) . ?
C41 N41 1.143(11) . ?
C41 S41 1.680(9) . ?
C42 N42 1.146(11) . ?
C42 S42A 1.725(18) . ?
C42 S42B 1.62(2) . ?
C43 N43 1.142(11) . ?
C43 S43 1.678(9) . ?
C44 N44 1.164(11) . ?
C44 S44 1.649(9) . ?
C45 N45 1.148(11) . ?
C45 S45 1.658(9) . ?
C55 N55 1.138(11) . ?
C55 S55 1.674(9) . ?
C50 N50 1.137(11) . ?
C50 S50A 1.655(17) . ?
C50 S50B 1.722(14) . ?
C51A N51 1.18(2) . ?
C51A S51A 1.67(2) . ?
C51B N51 1.11(4) . ?
C51B S51B 1.68(4) . ?
C52 N52 1.148(11) . ?
C52 S52A 1.698(10) . ?
C52 S52B 1.675(11) . ?
C53 N53 1.162(11) . ?
C53 S53 1.669(9) . ?
C54A N54 1.22(3) . ?
C54A S54A 1.62(2) . ?
C54B N54 1.07(3) . ?
C54B S54B 1.77(3) . ?
C60 N60 1.135(12) . ?
C60 S60 1.670(9) . ?
C61 N61 1.151(11) . ?
C61 S61 1.668(8) . ?
C62 N62 1.138(11) . ?
C62 S62 1.657(9) . ?
C63 N63 1.163(11) . ?
C63 S63 1.653(9) . ?
C64 N64 1.142(11) . ?
C64 S64 1.660(8) . ?
C65 N65 1.142(11) . ?
C65 S65 1.670(9) . ?
N10 Ni1 2.101(7) . ?
N11 Ni1 2.060(7) . ?
N12 Ni1 2.068(7) . ?
N13 Ni1 2.067(7) . ?
N14 Ni1 2.037(7) . ?
N15 Ni1 2.062(7) . ?
N20 Ni2 2.047(7) . ?
N21 Ni2 2.068(7) . ?
N22 Ni2 2.064(7) . ?
N23 Ni2 2.091(7) . ?
N24 Ni2 2.066(7) . ?
N25 Ni2 2.084(7) . ?
N30 Ni3 2.084(7) . ?
N31 Ni3 2.093(7) . ?
N32 Ni3 2.066(7) . ?
N33 Ni3 2.069(7) . ?
N34 Ni3 2.063(7) . ?
N35 Ni3 2.054(7) . ?
N40 Ni4 2.049(8) . ?
N41 Ni4 2.062(8) . ?
N42 Ni4 2.070(7) . ?
N43 Ni4 2.088(7) . ?
N44 Ni4 2.080(7) . ?
N45 Ni4 2.066(7) . ?
N55 Ni5 2.081(7) . ?
N50 Ni5 2.066(7) . ?
N51 Ni5 2.058(7) . ?
N52 Ni5 2.064(7) . ?
N53 Ni5 2.059(7) . ?
N54 Ni5 2.071(7) . ?
N60 Ni6 2.070(8) . ?
N61 Ni6 2.068(7) . ?
N62 Ni6 2.064(7) . ?
N63 Ni6 2.067(7) . ?
N64 Ni6 2.054(7) . ?
N65 Ni6 2.073(7) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N20 C20 S20B Bi1 109.6(18) . . . . ?
N22 C22 S22A Bi3 -104(3) . . . 4_565 ?
N22 C22 S22B Bi3 126(4) . . . 4_565 ?
N50 C50 S50A Bi5 96(5) . . . . ?
N52 C52 S52B Bi6 103(2) . . . 1_665 ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.811(1)
2 0.189(1)
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.0003 -0.0034 -0.0034 0.0596 0.1110 -0.0057
0.4557 23.7361 -1.7368 -0.8530 0.5218 -0.0089
-0.3975 -23.8694 -0.5152 0.8456 -0.5171 -0.1326
0.2989 -2.4330 -15.8216 -0.0038 -0.0085 -1.0000
0.1663 2.3533 15.8315 0.0345 0.0586 0.9977
-7.9144 1.4455 0.4217 -0.5204 -0.8505 0.0758
