# Supplementary Information (SI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Bi2Co4
_database_code_depnum_ccdc_archive 'CCDC 2433447'
loop_
_audit_author_name
_audit_author_address
'Yanfeng Bi'
;Liaoning Petrochemical University
China
;
_audit_update_record             
;
2025-03-24 deposited with the CCDC.	2025-04-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C164 H186 Bi2 Co4 O20 S16'
_chemical_formula_weight         3643.76

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.814(4)
_cell_length_b                   18.929(5)
_cell_length_c                   19.532(5)
_cell_angle_alpha                67.633(10)
_cell_angle_beta                 81.377(11)
_cell_angle_gamma                86.179(10)
_cell_volume                     4670(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9404
_cell_measurement_theta_min      2.2759
_cell_measurement_theta_max      25.3536

_exptl_crystal_description       block
_exptl_crystal_colour            light-red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_F_000             1860
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    2.459
_shelx_estimated_absorpt_T_min   0.602
_shelx_estimated_absorpt_T_max   0.639
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6531
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            45659
_diffrn_reflns_av_unetI/netI     0.0453
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.091
_diffrn_reflns_theta_max         25.556
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             17210
_reflns_number_gt                14992
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0616P)²+3.0022P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17210
_refine_ls_number_parameters     953
_refine_ls_number_restraints     188
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0369
_refine_ls_wR_factor_ref         0.1065
_refine_ls_wR_factor_gt          0.1027
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.088
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.04158(2) 0.38780(2) 0.48148(2) 0.02938(6) Uani 1 1 d . . . . .
Co1 Co 0.30694(4) 0.28355(3) 0.50057(3) 0.03160(13) Uani 1 1 d . . . . .
Co2 Co 0.11694(4) 0.24987(3) 0.40753(3) 0.02940(12) Uani 1 1 d . U . . .
S1 S 0.39392(8) 0.16469(7) 0.56550(6) 0.0378(2) Uani 1 1 d . . . . .
S2 S 0.05803(7) 0.11943(6) 0.46589(6) 0.0316(2) Uani 1 1 d . . . . .
S3 S -0.11618(8) 0.29800(6) 0.61480(6) 0.0348(2) Uani 1 1 d . . . . .
S4 S 0.20449(10) 0.30107(8) 0.75175(7) 0.0492(3) Uani 1 1 d . . . . .
S5 S 0.44988(7) 0.37194(6) 0.45644(6) 0.0352(2) Uani 1 1 d . . . . .
S6 S 0.44804(8) 0.20483(7) 0.28126(7) 0.0402(3) Uani 1 1 d . . . . .
S7 S 0.05782(8) 0.28684(6) 0.27521(6) 0.0355(2) Uani 1 1 d . U . . .
S8 S 0.10452(7) 0.52254(5) 0.36163(6) 0.0299(2) Uani 1 1 d . . . . .
O1 O 0.20692(19) 0.21240(15) 0.49355(15) 0.0312(6) Uani 1 1 d . . . . .
O2 O 0.0143(2) 0.26246(15) 0.49257(16) 0.0347(7) Uani 1 1 d . . . . .
O3 O 0.0921(2) 0.32923(18) 0.62156(16) 0.0420(7) Uani 1 1 d . . . . .
H3A H 0.157129 0.335733 0.624084 0.050 Uiso 1 1 d R U . . .
O4 O 0.2676(2) 0.28106(18) 0.60460(16) 0.0407(7) Uani 1 1 d . . . . .
O5 O 0.3690(2) 0.26974(18) 0.40058(16) 0.0392(7) Uani 1 1 d . . . . .
H5A H 0.331843 0.243837 0.382573 0.047 Uiso 1 1 d R U . . .
O6 O 0.2415(2) 0.24566(18) 0.34086(16) 0.0378(7) Uani 1 1 d . . . . .
O7 O 0.0915(2) 0.36222(15) 0.37705(15) 0.0333(6) Uani 1 1 d . . . . .
O8 O 0.22931(19) 0.38514(16) 0.45580(15) 0.0339(6) Uani 1 1 d . . . . .
O9 O -0.1009(2) 0.41379(18) 0.42633(18) 0.0451(8) Uani 1 1 d . . . . .
O10 O -0.0939(2) 0.48995(17) 0.48549(17) 0.0386(7) Uani 1 1 d . . . . .
C1 C 0.2233(3) 0.1373(2) 0.5216(2) 0.0341(9) Uani 1 1 d . . . . .
C2 C 0.3049(3) 0.1046(3) 0.5588(3) 0.0394(10) Uani 1 1 d . . . . .
C3 C 0.3207(4) 0.0268(3) 0.5872(3) 0.0551(14) Uani 1 1 d . . . . .
H3 H 0.376783 0.007934 0.609499 0.066 Uiso 1 1 calc R U . . .
C4 C 0.2556(4) -0.0249(3) 0.5837(3) 0.0592(14) Uani 1 1 d . . . . .
C5 C 0.1753(4) 0.0074(3) 0.5471(3) 0.0507(12) Uani 1 1 d . . . . .
H5 H 0.130028 -0.024707 0.543158 0.061 Uiso 1 1 calc R U . . .
C6 C 0.1606(3) 0.0847(2) 0.5166(2) 0.0343(9) Uani 1 1 d . . . . .
C7 C -0.0406(3) 0.2056(2) 0.5399(2) 0.0313(9) Uani 1 1 d . . . . .
C8 C -0.0336(3) 0.1337(2) 0.5341(2) 0.0321(9) Uani 1 1 d . . . . .
C9 C -0.0956(3) 0.0747(3) 0.5791(3) 0.0452(11) Uani 1 1 d . . . . .
H9 H -0.088147 0.027926 0.573478 0.054 Uiso 1 1 calc R U . . .
C10 C -0.1688(4) 0.0833(3) 0.6325(3) 0.0541(13) Uani 1 1 d . . . . .
C11 C -0.1734(4) 0.1532(3) 0.6398(3) 0.0499(13) Uani 1 1 d . . . . .
H11 H -0.221135 0.160766 0.675400 0.060 Uiso 1 1 calc R U . . .
C12 C -0.1107(3) 0.2124(2) 0.5971(3) 0.0361(10) Uani 1 1 d . . . . .
C13 C 0.0429(3) 0.2901(2) 0.6897(2) 0.0386(10) Uani 1 1 d . . . . .
C14 C -0.0548(3) 0.2692(2) 0.6953(2) 0.0386(10) Uani 1 1 d . . . . .
C15 C -0.1032(4) 0.2252(3) 0.7641(3) 0.0489(12) Uani 1 1 d . . . . .
H15 H -0.168275 0.212932 0.767253 0.059 Uiso 1 1 calc R U . . .
C16 C -0.0591(4) 0.1983(3) 0.8288(3) 0.0572(14) Uani 1 1 d . . . . .
C17 C 0.0348(4) 0.2240(3) 0.8222(3) 0.0549(13) Uani 1 1 d . . . . .
H17 H 0.065224 0.210001 0.864952 0.066 Uiso 1 1 calc R U . . .
C18 C 0.0844(3) 0.2696(3) 0.7549(3) 0.0438(11) Uani 1 1 d . . . . .
C19 C 0.2984(3) 0.2264(2) 0.6630(2) 0.0364(10) Uani 1 1 d . . . . .
C20 C 0.2758(3) 0.2260(3) 0.7359(2) 0.0402(10) Uani 1 1 d . . . . .
C21 C 0.3095(4) 0.1681(3) 0.7965(3) 0.0465(11) Uani 1 1 d . . . . .
H21 H 0.292696 0.169933 0.843681 0.056 Uiso 1 1 calc R U . . .
C22 C 0.3671(4) 0.1077(3) 0.7896(3) 0.0484(12) Uani 1 1 d . . . . .
C23 C 0.3909(3) 0.1081(3) 0.7177(3) 0.0430(11) Uani 1 1 d . . . . .
H23 H 0.429537 0.068610 0.710629 0.052 Uiso 1 1 calc R U . . .
C24 C 0.3585(3) 0.1657(3) 0.6559(2) 0.0368(10) Uani 1 1 d . . . . .
C25 C 0.2774(6) -0.1110(3) 0.6165(5) 0.091(2) Uani 1 1 d . . . . .
C26 C -0.2413(5) 0.0189(3) 0.6805(4) 0.083(2) Uani 1 1 d . . . . .
C27 C -0.1132(6) 0.1410(4) 0.9028(3) 0.079(2) Uani 1 1 d . . . . .
C28 C 0.4038(5) 0.0456(3) 0.8576(3) 0.0645(15) Uani 1 1 d . . . . .
C29 C 0.3763(7) -0.1278(4) 0.5734(5) 0.114(3) Uani 1 1 d . U . . .
H29A H 0.391037 -0.181469 0.593687 0.171 Uiso 1 1 calc R U . . .
H29B H 0.428194 -0.099805 0.578870 0.171 Uiso 1 1 calc R U . . .
H29C H 0.370033 -0.112266 0.521416 0.171 Uiso 1 1 calc R U . . .
C30 C 0.2891(6) -0.1342(4) 0.6985(4) 0.094(2) Uani 1 1 d . U . . .
H30A H 0.229464 -0.123082 0.724983 0.140 Uiso 1 1 calc R U . . .
H30B H 0.341794 -0.106166 0.702712 0.140 Uiso 1 1 calc R U . . .
H30C H 0.303249 -0.187930 0.719513 0.140 Uiso 1 1 calc R U . . .
C31 C 0.1975(7) -0.1566(4) 0.6088(6) 0.134(3) Uani 1 1 d . U . . .
H31A H 0.137769 -0.149471 0.637732 0.201 Uiso 1 1 calc R U . . .
H31B H 0.215551 -0.209708 0.626588 0.201 Uiso 1 1 calc R U . . .
H31C H 0.188264 -0.139557 0.557239 0.201 Uiso 1 1 calc R U . . .
C32 C -0.2241(8) -0.0490(5) 0.6641(7) 0.160(4) Uani 1 1 d . U . . .
H32A H -0.166079 -0.074521 0.683662 0.240 Uiso 1 1 calc R U . . .
H32B H -0.215587 -0.035474 0.610917 0.240 Uiso 1 1 calc R U . . .
H32C H -0.279019 -0.082406 0.686587 0.240 Uiso 1 1 calc R U . . .
C33 C -0.2592(7) 0.0107(5) 0.7583(4) 0.115(3) Uani 1 1 d . U . . .
H33A H -0.198225 0.001849 0.778370 0.172 Uiso 1 1 calc R U . . .
H33B H -0.301834 -0.031702 0.786148 0.172 Uiso 1 1 calc R U . . .
H33C H -0.289415 0.056577 0.761894 0.172 Uiso 1 1 calc R U . . .
C34 C -0.3444(7) 0.0460(6) 0.6520(6) 0.155(4) Uani 1 1 d . U . . .
H34A H -0.367808 0.089287 0.664111 0.233 Uiso 1 1 calc R U . . .
H34B H -0.390384 0.005069 0.675867 0.233 Uiso 1 1 calc R U . . .
H34C H -0.337433 0.059901 0.598865 0.233 Uiso 1 1 calc R U . . .
C35 C -0.1144(8) 0.0660(5) 0.8974(5) 0.143(4) Uani 1 1 d . U . . .
H35A H -0.162375 0.066217 0.866498 0.215 Uiso 1 1 calc R U . . .
H35B H -0.130667 0.027650 0.946437 0.215 Uiso 1 1 calc R U . . .
H35C H -0.050990 0.054882 0.875853 0.215 Uiso 1 1 calc R U . . .
C36 C -0.0603(7) 0.1353(6) 0.9691(4) 0.138(4) Uani 1 1 d . U . . .
H36A H -0.047372 0.185690 0.965956 0.207 Uiso 1 1 calc R U . . .
H36B H 0.000335 0.107784 0.967201 0.207 Uiso 1 1 calc R U . . .
H36C H -0.101067 0.108811 1.015187 0.207 Uiso 1 1 calc R U . . .
C37 C -0.2145(6) 0.1710(5) 0.9187(4) 0.122(3) Uani 1 1 d . U . . .
H37A H -0.235222 0.151243 0.971659 0.183 Uiso 1 1 calc R U . . .
H37B H -0.259248 0.155061 0.894381 0.183 Uiso 1 1 calc R U . . .
H37C H -0.213529 0.225793 0.900312 0.183 Uiso 1 1 calc R U . . .
C38 C 0.3299(6) 0.0276(5) 0.9261(4) 0.121(3) Uani 1 1 d . U . . .
H38A H 0.267108 0.020321 0.914535 0.181 Uiso 1 1 calc R U . . .
H38B H 0.325870 0.069138 0.943231 0.181 Uiso 1 1 calc R U . . .
H38C H 0.349347 -0.018214 0.964564 0.181 Uiso 1 1 calc R U . . .
C39 C 0.4954(7) 0.0723(5) 0.8727(5) 0.129(3) Uani 1 1 d . U . . .
H39A H 0.484622 0.122593 0.873687 0.193 Uiso 1 1 calc R U . . .
H39B H 0.547935 0.073713 0.833976 0.193 Uiso 1 1 calc R U . . .
H39C H 0.512351 0.037831 0.920062 0.193 Uiso 1 1 calc R U . . .
C40 C 0.4334(7) -0.0263(5) 0.8436(5) 0.121(3) Uani 1 1 d . U . . .
H40A H 0.456863 -0.063610 0.887107 0.182 Uiso 1 1 calc R U . . .
H40B H 0.484303 -0.014998 0.801785 0.182 Uiso 1 1 calc R U . . .
H40C H 0.377804 -0.046237 0.832858 0.182 Uiso 1 1 calc R U . . .
C41 C 0.4524(3) 0.3007(2) 0.3581(2) 0.0329(9) Uani 1 1 d . . . . .
C42 C 0.5014(3) 0.3506(2) 0.3773(2) 0.0339(9) Uani 1 1 d . . . . .
C43 C 0.5876(3) 0.3850(3) 0.3340(3) 0.0415(11) Uani 1 1 d . . . . .
H43 H 0.620621 0.417012 0.348597 0.050 Uiso 1 1 calc R U . . .
C44 C 0.6252(3) 0.3727(3) 0.2693(3) 0.0443(11) Uani 1 1 d . . . . .
C45 C 0.5756(3) 0.3204(3) 0.2521(2) 0.0393(10) Uani 1 1 d . . . . .
H45 H 0.600250 0.309930 0.209883 0.047 Uiso 1 1 calc R U . . .
C46 C 0.4917(3) 0.2839(2) 0.2956(2) 0.0346(9) Uani 1 1 d . . . . .
C47 C 0.2518(3) 0.2491(2) 0.2714(2) 0.0340(9) Uani 1 1 d . . . . .
C48 C 0.3437(3) 0.2352(2) 0.2341(2) 0.0352(9) Uani 1 1 d . . . . .
C49 C 0.3488(4) 0.2350(3) 0.1633(3) 0.0444(11) Uani 1 1 d . . . . .
H49 H 0.409683 0.226639 0.139815 0.053 Uiso 1 1 calc R U . . .
C50 C 0.2698(4) 0.2465(3) 0.1249(3) 0.0479(12) Uani 1 1 d . . . . .
C51 C 0.1793(4) 0.2620(3) 0.1613(3) 0.0461(11) Uani 1 1 d . . . . .
H51 H 0.123891 0.270878 0.137287 0.055 Uiso 1 1 calc R U . . .
C52 C 0.1716(3) 0.2643(2) 0.2318(2) 0.0353(9) Uani 1 1 d . . . . .
C53 C 0.0866(3) 0.4113(2) 0.3081(2) 0.0305(9) Uani 1 1 d . . . . .
C54 C 0.0723(3) 0.3865(2) 0.2518(2) 0.0342(9) Uani 1 1 d . . . . .
C55 C 0.0696(3) 0.4392(3) 0.1791(2) 0.0400(10) Uani 1 1 d . . . . .
H55 H 0.061386 0.421555 0.141962 0.048 Uiso 1 1 calc R U . . .
C56 C 0.0787(4) 0.5173(3) 0.1604(3) 0.0458(11) Uani 1 1 d . . . . .
C57 C 0.0892(3) 0.5413(2) 0.2178(2) 0.0380(10) Uani 1 1 d . . . . .
H57 H 0.093368 0.593255 0.207480 0.046 Uiso 1 1 calc R U . . .
C58 C 0.0935(3) 0.4904(2) 0.2890(2) 0.0323(9) Uani 1 1 d . . . . .
C59 C 0.2769(3) 0.4484(2) 0.4135(2) 0.0310(9) Uani 1 1 d . . . . .
C60 C 0.2327(3) 0.5160(2) 0.3676(2) 0.0314(9) Uani 1 1 d . . . . .
C61 C 0.2852(3) 0.5823(2) 0.3270(2) 0.0373(10) Uani 1 1 d . . . . .
H61 H 0.252265 0.625166 0.297946 0.045 Uiso 1 1 calc R U . . .
C62 C 0.3846(3) 0.5877(3) 0.3279(3) 0.0450(11) Uani 1 1 d . . . . .
C63 C 0.4296(3) 0.5219(3) 0.3711(3) 0.0432(11) Uani 1 1 d . . . . .
H63 H 0.496103 0.522971 0.373852 0.052 Uiso 1 1 calc R U . . .
C64 C 0.3795(3) 0.4546(2) 0.4103(2) 0.0343(9) Uani 1 1 d . . . . .
C65 C 0.7163(4) 0.4150(3) 0.2174(3) 0.0567(14) Uani 1 1 d . . . . .
C66 C 0.2775(7) 0.2452(6) 0.0475(4) 0.1146(15) Uani 1 1 d . U . . .
C67 C 0.0741(8) 0.5735(5) 0.0817(4) 0.1145(15) Uani 1 1 d . U . . .
C68 C 0.4416(4) 0.6623(3) 0.2864(4) 0.0641(16) Uani 1 1 d . . . . .
C69 C 0.7639(6) 0.4611(6) 0.2483(5) 0.136(3) Uani 1 1 d . U . . .
H69A H 0.777465 0.429745 0.297726 0.203 Uiso 1 1 calc R U . . .
H69B H 0.721351 0.502600 0.250490 0.203 Uiso 1 1 calc R U . . .
H69C H 0.824117 0.481029 0.216999 0.203 Uiso 1 1 calc R U . . .
C70 C 0.6845(6) 0.4664(5) 0.1431(5) 0.119(3) Uani 1 1 d . U . . .
H70A H 0.647619 0.509004 0.148905 0.178 Uiso 1 1 calc R U . . .
H70B H 0.644541 0.437986 0.126603 0.178 Uiso 1 1 calc R U . . .
H70C H 0.741293 0.484642 0.106672 0.178 Uiso 1 1 calc R U . . .
C71 C 0.7874(5) 0.3596(5) 0.2005(5) 0.106(3) Uani 1 1 d . U . . .
H71A H 0.841537 0.386734 0.165474 0.159 Uiso 1 1 calc R U . . .
H71B H 0.755890 0.330473 0.179515 0.159 Uiso 1 1 calc R U . . .
H71C H 0.810799 0.325877 0.245772 0.159 Uiso 1 1 calc R U . . .
C72 C 0.2785(7) 0.3258(6) -0.0094(4) 0.1171(16) Uani 1 1 d . U . . .
H72A H 0.220967 0.352664 0.002182 0.176 Uiso 1 1 calc R U . . .
H72B H 0.279416 0.324715 -0.058249 0.176 Uiso 1 1 calc R U . . .
H72C H 0.335739 0.351300 -0.008426 0.176 Uiso 1 1 calc R U . . .
C73 C 0.3656(7) 0.2046(6) 0.0286(4) 0.1159(16) Uani 1 1 d . U . . .
H73A H 0.369445 0.208698 -0.022229 0.174 Uiso 1 1 calc R U . . .
H73B H 0.362093 0.151709 0.061224 0.174 Uiso 1 1 calc R U . . .
H73C H 0.422646 0.226833 0.034587 0.174 Uiso 1 1 calc R U . . .
C74 C 0.1892(7) 0.2102(6) 0.0365(4) 0.1159(16) Uani 1 1 d . U . . .
H74A H 0.130960 0.227575 0.059269 0.174 Uiso 1 1 calc R U . . .
H74B H 0.193890 0.155579 0.059108 0.174 Uiso 1 1 calc R U . . .
H74C H 0.186403 0.225256 -0.016014 0.174 Uiso 1 1 calc R U . . .
C75 C 0.1083(7) 0.6494(5) 0.0687(4) 0.1164(15) Uani 1 1 d . U . . .
H75A H 0.065437 0.671099 0.099216 0.175 Uiso 1 1 calc R U . . .
H75B H 0.108378 0.681476 0.017024 0.175 Uiso 1 1 calc R U . . .
H75C H 0.173446 0.645552 0.081388 0.175 Uiso 1 1 calc R U . . .
C76 C 0.1479(7) 0.5490(5) 0.0272(4) 0.1160(16) Uani 1 1 d . U . . .
H76A H 0.131901 0.498864 0.031132 0.174 Uiso 1 1 calc R U . . .
H76B H 0.212777 0.548260 0.039426 0.174 Uiso 1 1 calc R U . . .
H76C H 0.144862 0.584561 -0.022978 0.174 Uiso 1 1 calc R U . . .
C77 C -0.0241(7) 0.5733(5) 0.0614(4) 0.1173(16) Uani 1 1 d . U . . .
H77A H -0.072231 0.583121 0.097702 0.176 Uiso 1 1 calc R U . . .
H77B H -0.035863 0.524318 0.060342 0.176 Uiso 1 1 calc R U . . .
H77C H -0.028294 0.612220 0.013020 0.176 Uiso 1 1 calc R U . . .
C78 C 0.5378(5) 0.6474(4) 0.2458(5) 0.103(3) Uani 1 1 d . U . . .
H78A H 0.567088 0.695135 0.213007 0.154 Uiso 1 1 calc R U . . .
H78B H 0.526578 0.617969 0.217200 0.154 Uiso 1 1 calc R U . . .
H78C H 0.580988 0.619541 0.281500 0.154 Uiso 1 1 calc R U . . .
C79 C 0.3853(6) 0.7190(5) 0.2271(6) 0.132(3) Uani 1 1 d . U . . .
H79A H 0.326413 0.734581 0.250774 0.199 Uiso 1 1 calc R U . . .
H79B H 0.368833 0.695297 0.194851 0.199 Uiso 1 1 calc R U . . .
H79C H 0.425108 0.762867 0.198260 0.199 Uiso 1 1 calc R U . . .
C80 C 0.4556(8) 0.6973(5) 0.3390(5) 0.136(4) Uani 1 1 d . U . . .
H80A H 0.503316 0.668255 0.370019 0.203 Uiso 1 1 calc R U . . .
H80B H 0.394638 0.697942 0.369601 0.203 Uiso 1 1 calc R U . . .
H80C H 0.478176 0.748618 0.311868 0.203 Uiso 1 1 calc R U . . .
C81 C -0.1387(3) 0.4662(2) 0.4482(2) 0.0366(10) Uani 1 1 d . . . . .
C82 C -0.2375(4) 0.4971(4) 0.4302(4) 0.0682(17) Uani 1 1 d . . . . .
H82A H -0.286397 0.461211 0.462442 0.102 Uiso 1 1 calc R U . . .
H82B H -0.242061 0.505349 0.379090 0.102 Uiso 1 1 calc R U . . .
H82C H -0.247958 0.544588 0.437295 0.102 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 O7 2.271(3) . ?
Bi1 O9 2.320(3) . ?
Bi1 O2 2.350(3) . ?
Bi1 O8 2.567(3) . ?
Bi1 O10 2.615(3) . ?
Bi1 O3 2.713(3) . ?
Bi1 S8 2.8075(12) . ?
Bi1 C81 2.844(4) . ?
Co1 O4 2.006(3) . ?
Co1 O1 2.046(3) . ?
Co1 O8 2.083(3) . ?
Co1 O5 2.115(3) . ?
Co1 S1 2.4576(13) . ?
Co1 S5 2.5048(13) . ?
Co2 O7 2.000(3) . ?
Co2 O6 2.013(3) . ?
Co2 O2 2.092(3) . ?
Co2 O1 2.115(3) . ?
Co2 S2 2.4302(13) . ?
Co2 S7 2.6489(14) . ?
S1 C24 1.767(4) . ?
S1 C2 1.782(5) . ?
S2 C8 1.782(4) . ?
S2 C6 1.794(4) . ?
S3 C12 1.776(4) . ?
S3 C14 1.782(5) . ?
S4 C20 1.773(5) . ?
S4 C18 1.784(5) . ?
S5 C42 1.779(4) . ?
S5 C64 1.787(4) . ?
S6 C48 1.773(4) . ?
S6 C46 1.781(4) . ?
S7 C52 1.777(4) . ?
S7 C54 1.781(4) . ?
S8 C58 1.771(4) . ?
S8 C60 1.785(4) . ?
O1 C1 1.333(5) . ?
O2 C7 1.315(5) . ?
O3 C13 1.352(5) . ?
O4 C19 1.319(5) . ?
O5 C41 1.339(5) . ?
O6 C47 1.321(5) . ?
O7 C53 1.323(5) . ?
O8 C59 1.319(5) . ?
O9 C81 1.274(5) . ?
O10 C81 1.241(5) . ?
C1 C6 1.402(6) . ?
C1 C2 1.411(6) . ?
C2 C3 1.376(7) . ?
C3 C4 1.399(7) . ?
C4 C5 1.389(7) . ?
C4 C25 1.536(7) . ?
C5 C6 1.369(6) . ?
C7 C8 1.403(5) . ?
C7 C12 1.404(6) . ?
C8 C9 1.382(6) . ?
C9 C10 1.387(6) . ?
C10 C11 1.381(7) . ?
C10 C26 1.543(7) . ?
C11 C12 1.379(6) . ?
C13 C18 1.384(6) . ?
C13 C14 1.407(6) . ?
C14 C15 1.378(6) . ?
C15 C16 1.389(7) . ?
C16 C17 1.387(8) . ?
C16 C27 1.554(7) . ?
C17 C18 1.374(7) . ?
C19 C20 1.409(6) . ?
C19 C24 1.410(6) . ?
C20 C21 1.388(6) . ?
C21 C22 1.386(7) . ?
C22 C23 1.391(7) . ?
C22 C28 1.530(7) . ?
C23 C24 1.393(6) . ?
C25 C31 1.503(10) . ?
C25 C30 1.522(10) . ?
C25 C29 1.573(11) . ?
C26 C32 1.437(10) . ?
C26 C33 1.452(10) . ?
C26 C34 1.588(12) . ?
C27 C35 1.465(11) . ?
C27 C37 1.508(10) . ?
C27 C36 1.545(11) . ?
C28 C38 1.496(9) . ?
C28 C39 1.502(10) . ?
C28 C40 1.508(10) . ?
C41 C42 1.386(6) . ?
C41 C46 1.401(6) . ?
C42 C43 1.393(6) . ?
C43 C44 1.389(6) . ?
C44 C45 1.406(6) . ?
C44 C65 1.546(6) . ?
C45 C46 1.382(6) . ?
C47 C52 1.397(6) . ?
C47 C48 1.427(6) . ?
C48 C49 1.375(6) . ?
C49 C50 1.375(7) . ?
C50 C51 1.413(7) . ?
C50 C66 1.509(8) . ?
C51 C52 1.383(6) . ?
C53 C54 1.393(6) . ?
C53 C58 1.405(6) . ?
C54 C55 1.394(6) . ?
C55 C56 1.391(7) . ?
C56 C57 1.389(6) . ?
C56 C67 1.507(9) . ?
C57 C58 1.365(6) . ?
C59 C60 1.414(6) . ?
C59 C64 1.420(6) . ?
C60 C61 1.386(6) . ?
C61 C62 1.388(6) . ?
C62 C63 1.379(7) . ?
C62 C68 1.535(7) . ?
C63 C64 1.381(6) . ?
C65 C69 1.468(9) . ?
C65 C71 1.483(9) . ?
C65 C70 1.518(9) . ?
C66 C73 1.471(11) . ?
C66 C74 1.506(12) . ?
C66 C72 1.507(12) . ?
C67 C75 1.459(12) . ?
C67 C77 1.470(12) . ?
C67 C76 1.541(12) . ?
C68 C80 1.456(10) . ?
C68 C78 1.510(9) . ?
C68 C79 1.521(10) . ?
C81 C82 1.487(6) . ?

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
O7 Bi1 O9 79.10(10) . . ?
O7 Bi1 O2 64.59(10) . . ?
O9 Bi1 O2 83.14(11) . . ?
O7 Bi1 O8 69.57(10) . . ?
O9 Bi1 O8 144.39(10) . . ?
O2 Bi1 O8 97.77(9) . . ?
O7 Bi1 O10 122.29(9) . . ?
O9 Bi1 O10 51.97(9) . . ?
O2 Bi1 O10 125.80(10) . . ?
O8 Bi1 O10 136.25(9) . . ?
O7 Bi1 O3 133.11(10) . . ?
O9 Bi1 O3 137.64(10) . . ?
O2 Bi1 O3 88.35(10) . . ?
O8 Bi1 O3 77.83(9) . . ?
O10 Bi1 O3 104.58(9) . . ?
O7 Bi1 S8 70.08(7) . . ?
O9 Bi1 S8 82.72(9) . . ?
O2 Bi1 S8 134.25(7) . . ?
O8 Bi1 S8 71.22(7) . . ?
O10 Bi1 S8 74.71(7) . . ?
O3 Bi1 S8 129.22(7) . . ?
O7 Bi1 C81 101.58(11) . . ?
O9 Bi1 C81 26.14(11) . . ?
O2 Bi1 C81 104.72(11) . . ?
O8 Bi1 C81 149.33(11) . . ?
O10 Bi1 C81 25.85(10) . . ?
O3 Bi1 C81 122.80(11) . . ?
S8 Bi1 C81 78.15(9) . . ?
O4 Co1 O1 102.09(12) . . ?
O4 Co1 O8 91.43(12) . . ?
O1 Co1 O8 96.99(11) . . ?
O4 Co1 O5 168.71(12) . . ?
O1 Co1 O5 79.55(11) . . ?
O8 Co1 O5 99.49(12) . . ?
O4 Co1 S1 82.91(9) . . ?
O1 Co1 S1 84.58(8) . . ?
O8 Co1 S1 174.33(9) . . ?
O5 Co1 S1 86.15(9) . . ?
O4 Co1 S5 101.35(10) . . ?
O1 Co1 S5 156.56(8) . . ?
O8 Co1 S5 82.52(8) . . ?
O5 Co1 S5 77.43(8) . . ?
S1 Co1 S5 98.23(4) . . ?
O7 Co2 O6 102.55(12) . . ?
O7 Co2 O2 74.20(11) . . ?
O6 Co2 O2 164.11(12) . . ?
O7 Co2 O1 109.80(11) . . ?
O6 Co2 O1 84.44(11) . . ?
O2 Co2 O1 82.18(11) . . ?
O7 Co2 S2 149.93(9) . . ?
O6 Co2 S2 105.71(9) . . ?
O2 Co2 S2 81.21(8) . . ?
O1 Co2 S2 83.18(8) . . ?
O7 Co2 S7 77.56(8) . . ?
O6 Co2 S7 76.86(9) . . ?
O2 Co2 S7 116.73(9) . . ?
O1 Co2 S7 161.08(8) . . ?
S2 Co2 S7 98.98(4) . . ?
C24 S1 C2 102.8(2) . . ?
C24 S1 Co1 95.36(15) . . ?
C2 S1 Co1 94.12(15) . . ?
C8 S2 C6 102.8(2) . . ?
C8 S2 Co2 97.44(14) . . ?
C6 S2 Co2 94.04(14) . . ?
C12 S3 C14 101.2(2) . . ?
C20 S4 C18 100.3(2) . . ?
C42 S5 C64 98.75(19) . . ?
C42 S5 Co1 98.85(14) . . ?
C64 S5 Co1 94.39(14) . . ?
C48 S6 C46 108.4(2) . . ?
C52 S7 C54 100.5(2) . . ?
C52 S7 Co2 94.79(15) . . ?
C54 S7 Co2 93.02(14) . . ?
C58 S8 C60 104.10(19) . . ?
C58 S8 Bi1 97.05(14) . . ?
C60 S8 Bi1 99.91(14) . . ?
C1 O1 Co1 118.8(2) . . ?
C1 O1 Co2 114.8(2) . . ?
Co1 O1 Co2 121.11(13) . . ?
C7 O2 Co2 122.1(2) . . ?
C7 O2 Bi1 135.1(2) . . ?
Co2 O2 Bi1 102.59(11) . . ?
C13 O3 Bi1 133.7(3) . . ?
C19 O4 Co1 121.6(3) . . ?
C41 O5 Co1 126.1(3) . . ?
C47 O6 Co2 128.2(3) . . ?
C53 O7 Co2 125.8(2) . . ?
C53 O7 Bi1 124.6(2) . . ?
Co2 O7 Bi1 108.54(12) . . ?
C59 O8 Co1 119.7(2) . . ?
C59 O8 Bi1 119.8(2) . . ?
Co1 O8 Bi1 120.48(12) . . ?
C81 O9 Bi1 100.6(3) . . ?
C81 O10 Bi1 87.5(2) . . ?
O1 C1 C6 122.5(4) . . ?
O1 C1 C2 122.6(4) . . ?
C6 C1 C2 114.9(4) . . ?
C3 C2 C1 121.7(4) . . ?
C3 C2 S1 118.3(3) . . ?
C1 C2 S1 119.9(3) . . ?
C2 C3 C4 122.5(4) . . ?
C5 C4 C3 115.7(4) . . ?
C5 C4 C25 124.3(5) . . ?
C3 C4 C25 120.0(5) . . ?
C6 C5 C4 122.2(5) . . ?
C5 C6 C1 122.9(4) . . ?
C5 C6 S2 117.9(3) . . ?
C1 C6 S2 119.2(3) . . ?
O2 C7 C8 120.7(4) . . ?
O2 C7 C12 123.5(4) . . ?
C8 C7 C12 115.8(4) . . ?
C9 C8 C7 122.0(4) . . ?
C9 C8 S2 119.6(3) . . ?
C7 C8 S2 118.3(3) . . ?
C8 C9 C10 121.8(4) . . ?
C11 C10 C9 116.0(4) . . ?
C11 C10 C26 121.8(4) . . ?
C9 C10 C26 122.2(4) . . ?
C12 C11 C10 123.4(4) . . ?
C11 C12 C7 120.8(4) . . ?
C11 C12 S3 120.3(3) . . ?
C7 C12 S3 118.9(3) . . ?
O3 C13 C18 122.7(4) . . ?
O3 C13 C14 119.2(4) . . ?
C18 C13 C14 118.1(4) . . ?
C15 C14 C13 119.4(4) . . ?
C15 C14 S3 119.5(4) . . ?
C13 C14 S3 121.1(3) . . ?
C14 C15 C16 122.8(5) . . ?
C17 C16 C15 116.2(5) . . ?
C17 C16 C27 123.3(5) . . ?
C15 C16 C27 120.5(5) . . ?
C18 C17 C16 122.3(5) . . ?
C17 C18 C13 120.7(5) . . ?
C17 C18 S4 119.4(4) . . ?
C13 C18 S4 119.9(4) . . ?
O4 C19 C20 122.4(4) . . ?
O4 C19 C24 121.9(4) . . ?
C20 C19 C24 115.7(4) . . ?
C21 C20 C19 121.4(4) . . ?
C21 C20 S4 118.6(3) . . ?
C19 C20 S4 120.1(3) . . ?
C22 C21 C20 122.9(4) . . ?
C21 C22 C23 116.3(4) . . ?
C21 C22 C28 121.2(5) . . ?
C23 C22 C28 122.5(5) . . ?
C22 C23 C24 122.0(5) . . ?
C23 C24 C19 121.8(4) . . ?
C23 C24 S1 120.0(4) . . ?
C19 C24 S1 118.2(3) . . ?
C31 C25 C30 110.1(7) . . ?
C31 C25 C4 111.6(5) . . ?
C30 C25 C4 108.7(6) . . ?
C31 C25 C29 108.8(7) . . ?
C30 C25 C29 109.0(6) . . ?
C4 C25 C29 108.7(6) . . ?
C32 C26 C33 118.2(8) . . ?
C32 C26 C10 112.9(5) . . ?
C33 C26 C10 112.9(6) . . ?
C32 C26 C34 100.9(8) . . ?
C33 C26 C34 103.6(7) . . ?
C10 C26 C34 106.3(6) . . ?
C35 C27 C37 112.7(8) . . ?
C35 C27 C36 110.0(7) . . ?
C37 C27 C36 105.3(7) . . ?
C35 C27 C16 109.0(6) . . ?
C37 C27 C16 110.0(5) . . ?
C36 C27 C16 109.8(6) . . ?
C38 C28 C39 108.3(7) . . ?
C38 C28 C40 110.0(6) . . ?
C39 C28 C40 105.2(7) . . ?
C38 C28 C22 112.0(5) . . ?
C39 C28 C22 109.2(5) . . ?
C40 C28 C22 111.9(5) . . ?
O5 C41 C42 118.6(4) . . ?
O5 C41 C46 122.2(4) . . ?
C42 C41 C46 119.2(4) . . ?
C41 C42 C43 120.5(4) . . ?
C41 C42 S5 118.6(3) . . ?
C43 C42 S5 120.9(3) . . ?
C44 C43 C42 121.5(4) . . ?
C43 C44 C45 117.0(4) . . ?
C43 C44 C65 122.2(4) . . ?
C45 C44 C65 120.8(4) . . ?
C46 C45 C44 122.3(4) . . ?
C45 C46 C41 119.4(4) . . ?
C45 C46 S6 119.2(3) . . ?
C41 C46 S6 120.5(3) . . ?
O6 C47 C52 121.0(4) . . ?
O6 C47 C48 122.0(4) . . ?
C52 C47 C48 117.0(4) . . ?
C49 C48 C47 119.4(4) . . ?
C49 C48 S6 118.5(3) . . ?
C47 C48 S6 121.5(3) . . ?
C50 C49 C48 124.3(4) . . ?
C49 C50 C51 116.1(4) . . ?
C49 C50 C66 123.1(5) . . ?
C51 C50 C66 120.8(5) . . ?
C52 C51 C50 121.3(4) . . ?
C51 C52 C47 121.8(4) . . ?
C51 C52 S7 120.5(3) . . ?
C47 C52 S7 117.8(3) . . ?
O7 C53 C54 121.1(4) . . ?
O7 C53 C58 121.5(4) . . ?
C54 C53 C58 117.4(4) . . ?
C53 C54 C55 120.0(4) . . ?
C53 C54 S7 118.4(3) . . ?
C55 C54 S7 121.6(3) . . ?
C56 C55 C54 122.2(4) . . ?
C57 C56 C55 117.0(4) . . ?
C57 C56 C67 121.6(5) . . ?
C55 C56 C67 121.3(5) . . ?
C58 C57 C56 121.6(4) . . ?
C57 C58 C53 121.7(4) . . ?
C57 C58 S8 120.8(3) . . ?
C53 C58 S8 117.5(3) . . ?
O8 C59 C60 124.5(4) . . ?
O8 C59 C64 122.1(4) . . ?
C60 C59 C64 113.5(4) . . ?
C61 C60 C59 122.2(4) . . ?
C61 C60 S8 115.7(3) . . ?
C59 C60 S8 122.0(3) . . ?
C60 C61 C62 122.9(4) . . ?
C63 C62 C61 115.8(4) . . ?
C63 C62 C68 121.2(4) . . ?
C61 C62 C68 122.9(4) . . ?
C62 C63 C64 122.3(4) . . ?
C63 C64 C59 123.1(4) . . ?
C63 C64 S5 117.1(3) . . ?
C59 C64 S5 119.8(3) . . ?
C69 C65 C71 110.1(7) . . ?
C69 C65 C70 109.5(7) . . ?
C71 C65 C70 105.8(6) . . ?
C69 C65 C44 112.9(5) . . ?
C71 C65 C44 110.1(5) . . ?
C70 C65 C44 108.2(5) . . ?
C73 C66 C74 108.5(7) . . ?
C73 C66 C72 108.8(8) . . ?
C74 C66 C72 104.1(7) . . ?
C73 C66 C50 112.9(7) . . ?
C74 C66 C50 112.4(7) . . ?
C72 C66 C50 109.8(7) . . ?
C75 C67 C77 113.9(8) . . ?
C75 C67 C56 113.2(7) . . ?
C77 C67 C56 109.9(7) . . ?
C75 C67 C76 102.4(8) . . ?
C77 C67 C76 107.7(8) . . ?
C56 C67 C76 109.3(7) . . ?
C80 C68 C78 111.8(7) . . ?
C80 C68 C79 107.8(7) . . ?
C78 C68 C79 106.3(7) . . ?
C80 C68 C62 109.7(6) . . ?
C78 C68 C62 110.3(5) . . ?
C79 C68 C62 110.8(5) . . ?
O10 C81 O9 119.9(4) . . ?
O10 C81 C82 120.5(4) . . ?
O9 C81 C82 119.6(4) . . ?
O10 C81 Bi1 66.7(2) . . ?
O9 C81 Bi1 53.3(2) . . ?
C82 C81 Bi1 171.9(3) . . ?

_refine_diff_density_max         2.058
_refine_diff_density_min         -1.009
_refine_diff_density_rms         0.091



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Bi2Ni4
_database_code_depnum_ccdc_archive 'CCDC 2433448'
loop_
_audit_author_name
_audit_author_address
'Yanfeng Bi'
;Liaoning Petrochemical University
China
;
_audit_update_record             
;
2025-03-24 deposited with the CCDC.	2025-04-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C164 H186 Bi2 Ni4 O20 S16'
_chemical_formula_weight         3642.88

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.8454(10)
_cell_length_b                   19.0729(13)
_cell_length_c                   19.6074(14)
_cell_angle_alpha                67.170(3)
_cell_angle_beta                 80.576(3)
_cell_angle_gamma                85.808(3)
_cell_volume                     4707.5(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9953
_cell_measurement_theta_min      2.2788
_cell_measurement_theta_max      22.2162

_exptl_crystal_description       block
_exptl_crystal_colour            light-green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_F_000             1864
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.230
_exptl_absorpt_coefficient_mu    2.486
_shelx_estimated_absorpt_T_min   0.587
_shelx_estimated_absorpt_T_max   0.599
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6407
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            44353
_diffrn_reflns_av_unetI/netI     0.0840
_diffrn_reflns_av_R_equivalents  0.0603
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.910
_diffrn_reflns_theta_max         25.075
_diffrn_reflns_theta_full        25.075
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             16622
_reflns_number_gt                12711
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker Instrument Service vV6.2.3'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0958P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16622
_refine_ls_number_parameters     950
_refine_ls_number_restraints     259
_refine_ls_R_factor_all          0.0776
_refine_ls_R_factor_gt           0.0577
_refine_ls_wR_factor_ref         0.1682
_refine_ls_wR_factor_gt          0.1550
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.04321(2) 0.38899(2) 0.47989(2) 0.03186(10) Uani 1 1 d . . . . .
Ni1 Ni 0.30503(6) 0.28527(5) 0.49906(5) 0.0332(2) Uani 1 1 d . . . . .
Ni2 Ni 0.11061(6) 0.25058(5) 0.40857(5) 0.0322(2) Uani 1 1 d . U . . .
S1 S 0.39054(13) 0.17116(11) 0.56186(11) 0.0408(4) Uani 1 1 d . . . . .
S2 S 0.06018(12) 0.12238(10) 0.46353(10) 0.0343(4) Uani 1 1 d . . . . .
S3 S -0.12206(13) 0.29847(10) 0.61198(11) 0.0377(4) Uani 1 1 d . . . . .
S4 S 0.19251(16) 0.29909(13) 0.75297(12) 0.0531(5) Uani 1 1 d . . . . .
S5 S 0.44764(13) 0.36771(11) 0.46046(10) 0.0386(4) Uani 1 1 d . . . . .
S6 S 0.44382(14) 0.20417(11) 0.28365(11) 0.0422(5) Uani 1 1 d . . . . .
S7 S 0.05520(14) 0.29018(11) 0.27766(11) 0.0432(4) Uani 1 1 d . U . . .
S8 S 0.10965(12) 0.52392(9) 0.36118(10) 0.0321(4) Uani 1 1 d . . . . .
O1 O 0.1999(3) 0.2163(2) 0.4948(2) 0.0313(10) Uani 1 1 d . . . . .
O2 O 0.0051(3) 0.2669(2) 0.4856(3) 0.0342(11) Uani 1 1 d . . . . .
O3 O 0.0855(4) 0.3274(3) 0.6210(3) 0.0427(12) Uani 1 1 d . . . . .
H3A H 0.150598 0.333887 0.623535 0.051 Uiso 1 1 d R U . . .
O4 O 0.2594(3) 0.2825(3) 0.6038(3) 0.0392(12) Uani 1 1 d . . . . .
O5 O 0.3615(3) 0.2730(3) 0.4003(3) 0.0430(12) Uani 1 1 d . . . . .
H5A H 0.324353 0.247113 0.382333 0.052 Uiso 1 1 d R U . . .
O6 O 0.2370(3) 0.2434(3) 0.3441(3) 0.0399(12) Uani 1 1 d . . . . .
O7 O 0.1048(3) 0.3646(2) 0.3758(2) 0.0358(11) Uani 1 1 d . . . . .
O8 O 0.2299(3) 0.3859(2) 0.4583(3) 0.0364(11) Uani 1 1 d . . . . .
O9 O -0.0941(4) 0.4198(3) 0.4202(3) 0.0438(13) Uani 1 1 d . . . . .
O10 O -0.0912(3) 0.4906(3) 0.4837(3) 0.0393(12) Uani 1 1 d . . . . .
C1 C 0.2210(5) 0.1425(4) 0.5198(4) 0.0331(16) Uani 1 1 d . . . . .
C2 C 0.3034(5) 0.1109(4) 0.5550(4) 0.0424(18) Uani 1 1 d . . . . .
C3 C 0.3235(6) 0.0333(5) 0.5819(5) 0.052(2) Uani 1 1 d . . . . .
H3 H 0.380681 0.015678 0.602524 0.062 Uiso 1 1 calc R U . . .
C4 C 0.2608(7) -0.0187(4) 0.5790(5) 0.060(2) Uani 1 1 d . . . . .
C5 C 0.1783(6) 0.0115(4) 0.5431(5) 0.050(2) Uani 1 1 d . . . . .
H5 H 0.134898 -0.021108 0.539013 0.059 Uiso 1 1 calc R U . . .
C6 C 0.1613(5) 0.0885(4) 0.5142(4) 0.0354(16) Uani 1 1 d . . . . .
C7 C -0.0464(5) 0.2072(4) 0.5359(4) 0.0350(16) Uani 1 1 d . . . . .
C8 C -0.0346(5) 0.1360(4) 0.5322(4) 0.0378(17) Uani 1 1 d . . . . .
C9 C -0.0917(6) 0.0755(4) 0.5776(5) 0.052(2) Uani 1 1 d . . . . .
H9 H -0.081790 0.029196 0.571852 0.062 Uiso 1 1 calc R U . . .
C10 C -0.1660(6) 0.0826(5) 0.6334(5) 0.058(2) Uani 1 1 d . . . . .
C11 C -0.1744(6) 0.1530(4) 0.6391(5) 0.050(2) Uani 1 1 d . . . . .
H11 H -0.222705 0.160110 0.674829 0.061 Uiso 1 1 calc R U . . .
C12 C -0.1146(5) 0.2123(4) 0.5944(4) 0.0363(17) Uani 1 1 d . . . . .
C13 C 0.0335(5) 0.2894(4) 0.6882(4) 0.0410(18) Uani 1 1 d . . . . .
C14 C -0.0633(6) 0.2693(4) 0.6932(4) 0.0434(19) Uani 1 1 d . . . . .
C15 C -0.1149(6) 0.2254(5) 0.7632(5) 0.051(2) Uani 1 1 d . . . . .
H15 H -0.180090 0.214253 0.766190 0.061 Uiso 1 1 calc R U . . .
C16 C -0.0729(8) 0.1985(5) 0.8273(5) 0.065(3) Uani 1 1 d . . . . .
C17 C 0.0215(7) 0.2227(5) 0.8217(5) 0.061(2) Uani 1 1 d . . . . .
H17 H 0.050308 0.207955 0.864899 0.074 Uiso 1 1 calc R U . . .
C18 C 0.0741(5) 0.2680(4) 0.7542(4) 0.0439(19) Uani 1 1 d . . . . .
C19 C 0.2920(5) 0.2279(4) 0.6623(4) 0.0416(18) Uani 1 1 d . . . . .
C20 C 0.2663(5) 0.2266(4) 0.7351(4) 0.0416(18) Uani 1 1 d . . . . .
C21 C 0.3011(6) 0.1698(5) 0.7946(4) 0.050(2) Uani 1 1 d . . . . .
H21 H 0.282610 0.170452 0.842154 0.060 Uiso 1 1 calc R U . . .
C22 C 0.3635(6) 0.1104(5) 0.7870(4) 0.053(2) Uani 1 1 d . . . . .
C23 C 0.3896(5) 0.1131(4) 0.7135(5) 0.047(2) Uani 1 1 d . . . . .
H23 H 0.430938 0.075639 0.705258 0.056 Uiso 1 1 calc R U . . .
C24 C 0.3554(5) 0.1697(4) 0.6536(4) 0.0375(17) Uani 1 1 d . . . . .
C25 C 0.2853(9) -0.1053(5) 0.6108(7) 0.088(4) Uani 1 1 d . . . . .
C26 C -0.2369(9) 0.0166(6) 0.6834(7) 0.096(4) Uani 1 1 d . . . . .
C27 C -0.1286(13) 0.1442(9) 0.9012(8) 0.138(3) Uani 1 1 d . U . . .
C28 C 0.3985(12) 0.0480(8) 0.8536(8) 0.125(3) Uani 1 1 d . U . . .
C29 C 0.3874(10) -0.1191(7) 0.5682(7) 0.112(4) Uani 1 1 d . U . . .
H29A H 0.403860 -0.172301 0.587855 0.167 Uiso 1 1 calc R U . . .
H29B H 0.436905 -0.090666 0.574917 0.167 Uiso 1 1 calc R U . . .
H29C H 0.383451 -0.102742 0.515796 0.167 Uiso 1 1 calc R U . . .
C30 C 0.2947(9) -0.1278(6) 0.6945(6) 0.095(4) Uani 1 1 d . U . . .
H30A H 0.231896 -0.123304 0.721679 0.143 Uiso 1 1 calc R U . . .
H30B H 0.340235 -0.094735 0.698837 0.143 Uiso 1 1 calc R U . . .
H30C H 0.317842 -0.179469 0.714610 0.143 Uiso 1 1 calc R U . . .
C31 C 0.2086(11) -0.1508(6) 0.6003(9) 0.141(6) Uani 1 1 d . U . . .
H31A H 0.145738 -0.141040 0.624124 0.212 Uiso 1 1 calc R U . . .
H31B H 0.224271 -0.204054 0.622301 0.212 Uiso 1 1 calc R U . . .
H31C H 0.206992 -0.136499 0.547863 0.212 Uiso 1 1 calc R U . . .
C32 C -0.2137(13) -0.0528(7) 0.6720(10) 0.180(7) Uani 1 1 d . U . . .
H32A H -0.160616 -0.078338 0.698401 0.271 Uiso 1 1 calc R U . . .
H32B H -0.194882 -0.041721 0.619539 0.271 Uiso 1 1 calc R U . . .
H32C H -0.270043 -0.085018 0.690414 0.271 Uiso 1 1 calc R U . . .
C33 C -0.2566(10) 0.0106(7) 0.7616(7) 0.115(5) Uani 1 1 d . U . . .
H33A H -0.293182 -0.034692 0.791761 0.173 Uiso 1 1 calc R U . . .
H33B H -0.293632 0.054242 0.764213 0.173 Uiso 1 1 calc R U . . .
H33C H -0.195671 0.008221 0.779891 0.173 Uiso 1 1 calc R U . . .
C34 C -0.3443(11) 0.0437(10) 0.6537(9) 0.172(7) Uani 1 1 d . U . . .
H34A H -0.352196 0.097741 0.639542 0.258 Uiso 1 1 calc R U . . .
H34B H -0.395831 0.018260 0.693169 0.258 Uiso 1 1 calc R U . . .
H34C H -0.346988 0.030876 0.611354 0.258 Uiso 1 1 calc R U . . .
C35 C -0.1256(11) 0.0670(8) 0.8971(7) 0.138(3) Uani 1 1 d . U . . .
H35A H -0.189414 0.044712 0.915083 0.207 Uiso 1 1 calc R U . . .
H35B H -0.079402 0.035003 0.927429 0.207 Uiso 1 1 calc R U . . .
H35C H -0.106171 0.071937 0.846148 0.207 Uiso 1 1 calc R U . . .
C36 C -0.0807(11) 0.1361(8) 0.9707(7) 0.138(3) Uani 1 1 d . U . . .
H36A H -0.060288 0.185157 0.965570 0.207 Uiso 1 1 calc R U . . .
H36B H -0.024864 0.102604 0.974078 0.207 Uiso 1 1 calc R U . . .
H36C H -0.127472 0.115525 1.015222 0.207 Uiso 1 1 calc R U . . .
C37 C -0.2239(11) 0.1715(8) 0.9187(7) 0.138(3) Uani 1 1 d . U . . .
H37A H -0.236532 0.162373 0.971026 0.207 Uiso 1 1 calc R U . . .
H37B H -0.271487 0.145420 0.906895 0.207 Uiso 1 1 calc R U . . .
H37C H -0.228095 0.225116 0.889918 0.207 Uiso 1 1 calc R U . . .
C38 C 0.3331(10) 0.0315(7) 0.9238(7) 0.126(3) Uani 1 1 d . U . . .
H38A H 0.267558 0.026091 0.916483 0.189 Uiso 1 1 calc R U . . .
H38B H 0.334870 0.072420 0.940486 0.189 Uiso 1 1 calc R U . . .
H38C H 0.353587 -0.014922 0.960687 0.189 Uiso 1 1 calc R U . . .
C39 C 0.4942(10) 0.0741(7) 0.8679(7) 0.126(3) Uani 1 1 d . U . . .
H39A H 0.486521 0.125769 0.864339 0.189 Uiso 1 1 calc R U . . .
H39B H 0.547448 0.070771 0.831104 0.189 Uiso 1 1 calc R U . . .
H39C H 0.507817 0.041936 0.916905 0.189 Uiso 1 1 calc R U . . .
C40 C 0.4316(10) -0.0230(7) 0.8398(7) 0.126(3) Uani 1 1 d . U . . .
H40A H 0.474187 -0.052200 0.875017 0.189 Uiso 1 1 calc R U . . .
H40B H 0.466050 -0.009215 0.789878 0.189 Uiso 1 1 calc R U . . .
H40C H 0.375558 -0.052806 0.845770 0.189 Uiso 1 1 calc R U . . .
C41 C 0.4477(5) 0.3003(4) 0.3606(4) 0.0350(16) Uani 1 1 d . . . . .
C42 C 0.4990(5) 0.3469(4) 0.3813(4) 0.0364(17) Uani 1 1 d . . . . .
C43 C 0.5882(5) 0.3784(4) 0.3391(5) 0.047(2) Uani 1 1 d . . . . .
H43 H 0.623486 0.407568 0.354807 0.056 Uiso 1 1 calc R U . . .
C44 C 0.6250(5) 0.3666(4) 0.2733(5) 0.0460(19) Uani 1 1 d . . . . .
C45 C 0.5759(5) 0.3167(4) 0.2557(4) 0.0464(19) Uani 1 1 d . . . . .
H45 H 0.601626 0.305901 0.213866 0.056 Uiso 1 1 calc R U . . .
C46 C 0.4888(5) 0.2820(4) 0.2988(4) 0.0379(17) Uani 1 1 d . . . . .
C47 C 0.2491(5) 0.2484(4) 0.2740(4) 0.0346(16) Uani 1 1 d . . . . .
C48 C 0.3407(5) 0.2357(4) 0.2362(4) 0.0347(16) Uani 1 1 d . . . . .
C49 C 0.3457(6) 0.2363(4) 0.1657(4) 0.047(2) Uani 1 1 d . . . . .
H49 H 0.406696 0.226869 0.142651 0.057 Uiso 1 1 calc R U . . .
C50 C 0.2688(6) 0.2496(5) 0.1258(5) 0.050(2) Uani 1 1 d . . . . .
C51 C 0.1780(6) 0.2648(5) 0.1630(5) 0.052(2) Uani 1 1 d . . . . .
H51 H 0.122603 0.273758 0.139539 0.062 Uiso 1 1 calc R U . . .
C52 C 0.1700(5) 0.2667(4) 0.2337(4) 0.0416(18) Uani 1 1 d . . . . .
C53 C 0.0935(5) 0.4131(4) 0.3075(4) 0.0325(15) Uani 1 1 d . . . . .
C54 C 0.0733(5) 0.3906(4) 0.2521(4) 0.0382(17) Uani 1 1 d . . . . .
C55 C 0.0670(5) 0.4418(4) 0.1809(4) 0.0429(18) Uani 1 1 d . . . . .
H55 H 0.055333 0.423982 0.145045 0.051 Uiso 1 1 calc R U . . .
C56 C 0.0778(6) 0.5201(5) 0.1605(4) 0.047(2) Uani 1 1 d . . . . .
C57 C 0.0912(5) 0.5435(4) 0.2170(4) 0.0400(18) Uani 1 1 d . . . . .
H57 H 0.094905 0.595271 0.206244 0.048 Uiso 1 1 calc R U . . .
C58 C 0.0993(5) 0.4920(4) 0.2894(4) 0.0321(15) Uani 1 1 d . . . . .
C59 C 0.2799(5) 0.4478(4) 0.4159(4) 0.0335(16) Uani 1 1 d . . . . .
C60 C 0.2383(5) 0.5154(4) 0.3690(4) 0.0321(16) Uani 1 1 d . . . . .
C61 C 0.2920(5) 0.5819(4) 0.3283(4) 0.0394(18) Uani 1 1 d . . . . .
H61 H 0.260108 0.625224 0.299397 0.047 Uiso 1 1 calc R U . . .
C62 C 0.3906(6) 0.5852(4) 0.3297(5) 0.052(2) Uani 1 1 d . . . . .
C63 C 0.4339(5) 0.5187(4) 0.3741(5) 0.0454(19) Uani 1 1 d . . . . .
H63 H 0.500141 0.518615 0.377566 0.055 Uiso 1 1 calc R U . . .
C64 C 0.3811(5) 0.4524(4) 0.4135(4) 0.0357(16) Uani 1 1 d . . . . .
C65 C 0.7179(9) 0.4067(8) 0.2220(8) 0.113(2) Uani 1 1 d . U . . .
C66 C 0.2763(12) 0.2508(10) 0.0473(7) 0.122(2) Uani 1 1 d . U . . .
C67 C 0.0701(16) 0.5751(11) 0.0848(9) 0.160(3) Uani 1 1 d . U . . .
C68 C 0.4492(11) 0.6560(8) 0.2876(9) 0.132(3) Uani 1 1 d . U . . .
C69 C 0.7660(9) 0.4530(7) 0.2511(7) 0.114(2) Uani 1 1 d . U . . .
H69A H 0.718167 0.484715 0.266982 0.171 Uiso 1 1 calc R U . . .
H69B H 0.814547 0.484356 0.212554 0.171 Uiso 1 1 calc R U . . .
H69C H 0.796895 0.420276 0.292872 0.171 Uiso 1 1 calc R U . . .
C70 C 0.6889(9) 0.4635(7) 0.1456(7) 0.115(2) Uani 1 1 d . U . . .
H70A H 0.637477 0.496770 0.154658 0.172 Uiso 1 1 calc R U . . .
H70B H 0.666506 0.435418 0.119853 0.172 Uiso 1 1 calc R U . . .
H70C H 0.744801 0.492977 0.115452 0.172 Uiso 1 1 calc R U . . .
C71 C 0.7881(8) 0.3521(7) 0.2019(7) 0.114(2) Uani 1 1 d . U . . .
H71A H 0.843553 0.379247 0.168153 0.170 Uiso 1 1 calc R U . . .
H71B H 0.756229 0.326517 0.178230 0.170 Uiso 1 1 calc R U . . .
H71C H 0.809618 0.315312 0.246402 0.170 Uiso 1 1 calc R U . . .
C72 C 0.2744(11) 0.3311(9) -0.0092(7) 0.123(2) Uani 1 1 d . U . . .
H72A H 0.214370 0.355642 0.001934 0.184 Uiso 1 1 calc R U . . .
H72B H 0.278821 0.330466 -0.058375 0.184 Uiso 1 1 calc R U . . .
H72C H 0.328831 0.358405 -0.007373 0.184 Uiso 1 1 calc R U . . .
C73 C 0.3658(10) 0.2057(9) 0.0292(7) 0.123(2) Uani 1 1 d . U . . .
H73A H 0.367336 0.206004 -0.020034 0.185 Uiso 1 1 calc R U . . .
H73B H 0.361959 0.154243 0.065095 0.185 Uiso 1 1 calc R U . . .
H73C H 0.424193 0.228654 0.031135 0.185 Uiso 1 1 calc R U . . .
C74 C 0.1906(10) 0.2137(9) 0.0368(7) 0.122(2) Uani 1 1 d . U . . .
H74A H 0.130696 0.234779 0.053586 0.183 Uiso 1 1 calc R U . . .
H74B H 0.192626 0.159901 0.065426 0.183 Uiso 1 1 calc R U . . .
H74C H 0.193713 0.222698 -0.015157 0.183 Uiso 1 1 calc R U . . .
C75 C 0.0942(13) 0.6521(9) 0.0664(8) 0.161(3) Uani 1 1 d . U . . .
H75A H 0.155764 0.653900 0.082078 0.241 Uiso 1 1 calc R U . . .
H75B H 0.098924 0.679360 0.013293 0.241 Uiso 1 1 calc R U . . .
H75C H 0.044115 0.674928 0.091416 0.241 Uiso 1 1 calc R U . . .
C76 C 0.1410(13) 0.5549(9) 0.0264(8) 0.161(3) Uani 1 1 d . U . . .
H76A H 0.131290 0.503069 0.033469 0.241 Uiso 1 1 calc R U . . .
H76B H 0.129111 0.587962 -0.022813 0.241 Uiso 1 1 calc R U . . .
H76C H 0.207110 0.560956 0.032043 0.241 Uiso 1 1 calc R U . . .
C77 C -0.0230(13) 0.5689(9) 0.0622(8) 0.161(3) Uani 1 1 d . U . . .
H77A H -0.036834 0.516281 0.075448 0.242 Uiso 1 1 calc R U . . .
H77B H -0.074166 0.590990 0.087158 0.242 Uiso 1 1 calc R U . . .
H77C H -0.019358 0.595422 0.009036 0.242 Uiso 1 1 calc R U . . .
C78 C 0.5467(10) 0.6429(7) 0.2486(8) 0.132(3) Uani 1 1 d . U . . .
H78A H 0.569368 0.689572 0.208885 0.198 Uiso 1 1 calc R U . . .
H78B H 0.540764 0.605237 0.228308 0.198 Uiso 1 1 calc R U . . .
H78C H 0.592649 0.625310 0.283644 0.198 Uiso 1 1 calc R U . . .
C79 C 0.3996(10) 0.7126(7) 0.2196(8) 0.133(3) Uani 1 1 d . U . . .
H79A H 0.332186 0.720514 0.236662 0.199 Uiso 1 1 calc R U . . .
H79B H 0.403249 0.691352 0.182130 0.199 Uiso 1 1 calc R U . . .
H79C H 0.433048 0.760323 0.198600 0.199 Uiso 1 1 calc R U . . .
C80 C 0.4548(10) 0.6954(7) 0.3394(8) 0.132(3) Uani 1 1 d . U . . .
H80A H 0.502277 0.670025 0.371748 0.198 Uiso 1 1 calc R U . . .
H80B H 0.391843 0.694127 0.368895 0.198 Uiso 1 1 calc R U . . .
H80C H 0.473692 0.747246 0.310808 0.198 Uiso 1 1 calc R U . . .
C81 C -0.1339(5) 0.4708(4) 0.4442(4) 0.0411(18) Uani 1 1 d . . . . .
C82 C -0.2321(6) 0.5011(5) 0.4254(6) 0.068(3) Uani 1 1 d . . . . .
H82A H -0.281595 0.468007 0.461117 0.101 Uiso 1 1 calc R U . . .
H82B H -0.237489 0.503890 0.376197 0.101 Uiso 1 1 calc R U . . .
H82C H -0.240783 0.551007 0.426654 0.101 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 O7 2.284(4) . ?
Bi1 O9 2.316(5) . ?
Bi1 O2 2.382(4) . ?
Bi1 O8 2.549(4) . ?
Bi1 O10 2.601(5) . ?
Bi1 O3 2.699(5) . ?
Bi1 S8 2.8078(17) . ?
Bi1 C81 2.845(7) . ?
Ni1 O4 2.030(5) . ?
Ni1 O8 2.048(4) . ?
Ni1 O5 2.059(5) . ?
Ni1 O1 2.064(4) . ?
Ni1 S1 2.382(2) . ?
Ni1 S5 2.446(2) . ?
Ni2 O6 2.013(5) . ?
Ni2 O7 2.015(4) . ?
Ni2 O2 2.023(4) . ?
Ni2 O1 2.127(4) . ?
Ni2 S2 2.3635(19) . ?
Ni2 S7 2.608(2) . ?
S1 C24 1.776(7) . ?
S1 C2 1.780(7) . ?
S2 C6 1.786(7) . ?
S2 C8 1.801(7) . ?
S3 C14 1.782(8) . ?
S3 C12 1.798(7) . ?
S4 C20 1.769(8) . ?
S4 C18 1.778(8) . ?
S5 C42 1.774(7) . ?
S5 C64 1.792(7) . ?
S6 C48 1.772(7) . ?
S6 C46 1.793(7) . ?
S7 C52 1.794(8) . ?
S7 C54 1.807(7) . ?
S8 C58 1.765(7) . ?
S8 C60 1.803(7) . ?
O1 C1 1.326(7) . ?
O2 C7 1.339(8) . ?
O3 C13 1.344(8) . ?
O4 C19 1.333(8) . ?
O5 C41 1.331(8) . ?
O6 C47 1.322(8) . ?
O7 C53 1.326(8) . ?
O8 C59 1.318(8) . ?
O9 C81 1.291(8) . ?
O10 C81 1.226(8) . ?
C1 C2 1.406(10) . ?
C1 C6 1.412(9) . ?
C2 C3 1.387(10) . ?
C3 C4 1.388(11) . ?
C4 C5 1.409(11) . ?
C4 C25 1.555(11) . ?
C5 C6 1.372(10) . ?
C7 C8 1.384(9) . ?
C7 C12 1.391(9) . ?
C8 C9 1.362(10) . ?
C9 C10 1.415(11) . ?
C10 C11 1.384(10) . ?
C10 C26 1.554(11) . ?
C11 C12 1.365(10) . ?
C13 C18 1.397(10) . ?
C13 C14 1.398(10) . ?
C14 C15 1.404(10) . ?
C15 C16 1.370(12) . ?
C16 C17 1.392(13) . ?
C16 C27 1.533(15) . ?
C17 C18 1.385(11) . ?
C19 C20 1.405(10) . ?
C19 C24 1.409(10) . ?
C20 C21 1.377(10) . ?
C21 C22 1.413(12) . ?
C22 C23 1.408(11) . ?
C22 C28 1.509(14) . ?
C23 C24 1.375(10) . ?
C25 C31 1.506(15) . ?
C25 C30 1.552(15) . ?
C25 C29 1.580(16) . ?
C26 C32 1.432(15) . ?
C26 C33 1.474(15) . ?
C26 C34 1.660(19) . ?
C27 C37 1.421(19) . ?
C27 C35 1.504(19) . ?
C27 C36 1.56(2) . ?
C28 C38 1.452(17) . ?
C28 C40 1.506(19) . ?
C28 C39 1.552(18) . ?
C41 C42 1.388(10) . ?
C41 C46 1.411(10) . ?
C42 C43 1.400(10) . ?
C43 C44 1.403(11) . ?
C44 C45 1.383(11) . ?
C44 C65 1.541(13) . ?
C45 C46 1.398(10) . ?
C47 C52 1.401(10) . ?
C47 C48 1.416(9) . ?
C48 C49 1.369(10) . ?
C49 C50 1.375(11) . ?
C50 C51 1.417(11) . ?
C50 C66 1.517(14) . ?
C51 C52 1.386(11) . ?
C53 C54 1.386(10) . ?
C53 C58 1.409(9) . ?
C54 C55 1.372(10) . ?
C55 C56 1.401(11) . ?
C56 C57 1.387(10) . ?
C56 C67 1.464(16) . ?
C57 C58 1.396(9) . ?
C59 C64 1.402(9) . ?
C59 C60 1.409(9) . ?
C60 C61 1.399(9) . ?
C61 C62 1.377(10) . ?
C62 C63 1.390(11) . ?
C62 C68 1.496(14) . ?
C63 C64 1.386(10) . ?
C65 C69 1.467(17) . ?
C65 C71 1.493(17) . ?
C65 C70 1.566(18) . ?
C66 C72 1.504(19) . ?
C66 C74 1.506(18) . ?
C66 C73 1.528(17) . ?
C67 C75 1.42(2) . ?
C67 C77 1.46(2) . ?
C67 C76 1.53(2) . ?
C68 C80 1.492(19) . ?
C68 C78 1.493(19) . ?
C68 C79 1.578(19) . ?
C81 C82 1.484(10) . ?

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
O7 Bi1 O9 81.13(17) . . ?
O7 Bi1 O2 65.09(16) . . ?
O9 Bi1 O2 80.02(16) . . ?
O7 Bi1 O8 67.74(16) . . ?
O9 Bi1 O8 143.82(17) . . ?
O2 Bi1 O8 101.85(15) . . ?
O7 Bi1 O10 124.58(16) . . ?
O9 Bi1 O10 51.99(15) . . ?
O2 Bi1 O10 122.24(15) . . ?
O8 Bi1 O10 135.65(15) . . ?
O7 Bi1 O3 131.35(15) . . ?
O9 Bi1 O3 138.26(17) . . ?
O2 Bi1 O3 90.86(16) . . ?
O8 Bi1 O3 77.87(15) . . ?
O10 Bi1 O3 104.07(15) . . ?
O7 Bi1 S8 69.76(12) . . ?
O9 Bi1 S8 80.99(14) . . ?
O2 Bi1 S8 133.03(12) . . ?
O8 Bi1 S8 71.48(11) . . ?
O10 Bi1 S8 74.70(12) . . ?
O3 Bi1 S8 130.05(11) . . ?
O7 Bi1 C81 104.2(2) . . ?
O9 Bi1 C81 26.51(19) . . ?
O2 Bi1 C81 101.45(19) . . ?
O8 Bi1 C81 148.65(17) . . ?
O10 Bi1 C81 25.51(17) . . ?
O3 Bi1 C81 122.38(19) . . ?
S8 Bi1 C81 77.31(15) . . ?
O4 Ni1 O8 88.51(19) . . ?
O4 Ni1 O5 171.6(2) . . ?
O8 Ni1 O5 99.9(2) . . ?
O4 Ni1 O1 98.86(19) . . ?
O8 Ni1 O1 96.74(17) . . ?
O5 Ni1 O1 80.15(18) . . ?
O4 Ni1 S1 84.04(14) . . ?
O8 Ni1 S1 172.22(15) . . ?
O5 Ni1 S1 87.54(15) . . ?
O1 Ni1 S1 86.64(13) . . ?
O4 Ni1 S5 101.06(15) . . ?
O8 Ni1 S5 83.77(13) . . ?
O5 Ni1 S5 80.15(14) . . ?
O1 Ni1 S5 160.09(14) . . ?
S1 Ni1 S5 95.44(7) . . ?
O6 Ni2 O7 97.8(2) . . ?
O6 Ni2 O2 166.14(19) . . ?
O7 Ni2 O2 76.94(18) . . ?
O6 Ni2 O1 83.59(18) . . ?
O7 Ni2 O1 103.10(18) . . ?
O2 Ni2 O1 85.14(18) . . ?
O6 Ni2 S2 101.62(15) . . ?
O7 Ni2 S2 159.97(14) . . ?
O2 Ni2 S2 85.20(13) . . ?
O1 Ni2 S2 84.09(12) . . ?
O6 Ni2 S7 77.98(15) . . ?
O7 Ni2 S7 79.16(14) . . ?
O2 Ni2 S7 113.02(14) . . ?
O1 Ni2 S7 161.56(13) . . ?
S2 Ni2 S7 99.99(7) . . ?
C24 S1 C2 103.3(4) . . ?
C24 S1 Ni1 96.7(2) . . ?
C2 S1 Ni1 94.0(3) . . ?
C6 S2 C8 103.0(3) . . ?
C6 S2 Ni2 95.1(2) . . ?
C8 S2 Ni2 95.4(2) . . ?
C14 S3 C12 101.0(3) . . ?
C20 S4 C18 100.5(4) . . ?
C42 S5 C64 98.3(3) . . ?
C42 S5 Ni1 97.4(2) . . ?
C64 S5 Ni1 94.3(2) . . ?
C48 S6 C46 108.9(3) . . ?
C52 S7 C54 99.5(3) . . ?
C52 S7 Ni2 94.9(3) . . ?
C54 S7 Ni2 94.2(2) . . ?
C58 S8 C60 104.8(3) . . ?
C58 S8 Bi1 95.7(2) . . ?
C60 S8 Bi1 99.5(2) . . ?
C1 O1 Ni1 115.6(4) . . ?
C1 O1 Ni2 113.0(4) . . ?
Ni1 O1 Ni2 123.0(2) . . ?
C7 O2 Ni2 119.2(4) . . ?
C7 O2 Bi1 135.2(4) . . ?
Ni2 O2 Bi1 102.64(18) . . ?
C13 O3 Bi1 134.2(4) . . ?
C19 O4 Ni1 119.9(5) . . ?
C41 O5 Ni1 123.9(4) . . ?
C47 O6 Ni2 127.7(4) . . ?
C53 O7 Ni2 124.9(4) . . ?
C53 O7 Bi1 122.0(4) . . ?
Ni2 O7 Bi1 106.40(19) . . ?
C59 O8 Ni1 118.4(4) . . ?
C59 O8 Bi1 120.8(4) . . ?
Ni1 O8 Bi1 120.65(19) . . ?
C81 O9 Bi1 100.3(4) . . ?
C81 O10 Bi1 88.5(4) . . ?
O1 C1 C2 123.3(6) . . ?
O1 C1 C6 122.6(6) . . ?
C2 C1 C6 114.2(6) . . ?
C3 C2 C1 122.4(7) . . ?
C3 C2 S1 117.3(6) . . ?
C1 C2 S1 120.1(5) . . ?
C2 C3 C4 122.1(7) . . ?
C3 C4 C5 116.5(7) . . ?
C3 C4 C25 120.5(8) . . ?
C5 C4 C25 122.9(8) . . ?
C6 C5 C4 120.7(7) . . ?
C5 C6 C1 123.9(7) . . ?
C5 C6 S2 117.7(6) . . ?
C1 C6 S2 118.4(5) . . ?
O2 C7 C8 121.3(6) . . ?
O2 C7 C12 122.8(6) . . ?
C8 C7 C12 115.9(6) . . ?
C9 C8 C7 123.3(7) . . ?
C9 C8 S2 118.0(6) . . ?
C7 C8 S2 118.7(5) . . ?
C8 C9 C10 120.4(7) . . ?
C11 C10 C9 116.0(7) . . ?
C11 C10 C26 121.8(7) . . ?
C9 C10 C26 122.2(7) . . ?
C12 C11 C10 122.7(7) . . ?
C11 C12 C7 121.3(6) . . ?
C11 C12 S3 119.8(5) . . ?
C7 C12 S3 119.0(5) . . ?
O3 C13 C18 121.6(7) . . ?
O3 C13 C14 120.0(7) . . ?
C18 C13 C14 118.5(7) . . ?
C13 C14 C15 119.4(7) . . ?
C13 C14 S3 121.0(6) . . ?
C15 C14 S3 119.5(6) . . ?
C16 C15 C14 122.5(8) . . ?
C15 C16 C17 116.8(8) . . ?
C15 C16 C27 120.8(11) . . ?
C17 C16 C27 122.4(11) . . ?
C18 C17 C16 122.4(8) . . ?
C17 C18 C13 120.0(8) . . ?
C17 C18 S4 119.2(6) . . ?
C13 C18 S4 120.8(6) . . ?
O4 C19 C20 121.5(7) . . ?
O4 C19 C24 121.5(7) . . ?
C20 C19 C24 117.0(7) . . ?
C21 C20 C19 120.5(7) . . ?
C21 C20 S4 118.0(6) . . ?
C19 C20 S4 121.5(6) . . ?
C20 C21 C22 123.2(7) . . ?
C23 C22 C21 115.6(7) . . ?
C23 C22 C28 122.6(10) . . ?
C21 C22 C28 121.8(9) . . ?
C24 C23 C22 121.7(7) . . ?
C23 C24 C19 122.0(7) . . ?
C23 C24 S1 120.2(6) . . ?
C19 C24 S1 117.7(5) . . ?
C31 C25 C30 112.2(11) . . ?
C31 C25 C4 111.5(8) . . ?
C30 C25 C4 106.9(9) . . ?
C31 C25 C29 108.8(11) . . ?
C30 C25 C29 108.7(9) . . ?
C4 C25 C29 108.6(10) . . ?
C32 C26 C33 116.5(12) . . ?
C32 C26 C10 113.7(9) . . ?
C33 C26 C10 112.2(9) . . ?
C32 C26 C34 104.6(13) . . ?
C33 C26 C34 103.2(10) . . ?
C10 C26 C34 105.1(10) . . ?
C37 C27 C35 114.8(15) . . ?
C37 C27 C16 112.8(13) . . ?
C35 C27 C16 107.2(12) . . ?
C37 C27 C36 101.7(13) . . ?
C35 C27 C36 107.3(14) . . ?
C16 C27 C36 113.0(13) . . ?
C38 C28 C40 112.3(12) . . ?
C38 C28 C22 114.9(12) . . ?
C40 C28 C22 113.6(12) . . ?
C38 C28 C39 104.1(13) . . ?
C40 C28 C39 102.2(12) . . ?
C22 C28 C39 108.5(11) . . ?
O5 C41 C42 119.2(6) . . ?
O5 C41 C46 121.6(6) . . ?
C42 C41 C46 119.2(6) . . ?
C41 C42 C43 120.4(7) . . ?
C41 C42 S5 118.7(5) . . ?
C43 C42 S5 120.9(6) . . ?
C42 C43 C44 120.8(7) . . ?
C45 C44 C43 118.0(7) . . ?
C45 C44 C65 120.3(9) . . ?
C43 C44 C65 121.7(8) . . ?
C44 C45 C46 122.0(7) . . ?
C45 C46 C41 119.2(7) . . ?
C45 C46 S6 118.8(6) . . ?
C41 C46 S6 121.2(5) . . ?
O6 C47 C52 120.6(6) . . ?
O6 C47 C48 122.7(6) . . ?
C52 C47 C48 116.7(7) . . ?
C49 C48 C47 119.1(7) . . ?
C49 C48 S6 119.2(5) . . ?
C47 C48 S6 120.9(5) . . ?
C48 C49 C50 125.9(7) . . ?
C49 C50 C51 114.7(7) . . ?
C49 C50 C66 124.9(9) . . ?
C51 C50 C66 120.3(9) . . ?
C52 C51 C50 121.4(7) . . ?
C51 C52 C47 121.9(7) . . ?
C51 C52 S7 120.3(6) . . ?
C47 C52 S7 117.7(6) . . ?
O7 C53 C54 123.2(6) . . ?
O7 C53 C58 119.7(6) . . ?
C54 C53 C58 117.1(6) . . ?
C55 C54 C53 121.9(7) . . ?
C55 C54 S7 120.9(6) . . ?
C53 C54 S7 117.1(5) . . ?
C54 C55 C56 121.9(7) . . ?
C57 C56 C55 116.4(7) . . ?
C57 C56 C67 121.3(11) . . ?
C55 C56 C67 122.2(10) . . ?
C56 C57 C58 122.2(7) . . ?
C57 C58 C53 120.2(6) . . ?
C57 C58 S8 121.0(5) . . ?
C53 C58 S8 118.7(5) . . ?
O8 C59 C64 122.5(6) . . ?
O8 C59 C60 124.1(6) . . ?
C64 C59 C60 113.4(6) . . ?
C61 C60 C59 122.8(6) . . ?
C61 C60 S8 115.0(5) . . ?
C59 C60 S8 122.1(5) . . ?
C62 C61 C60 122.1(7) . . ?
C61 C62 C63 116.2(7) . . ?
C61 C62 C68 123.0(9) . . ?
C63 C62 C68 120.8(9) . . ?
C64 C63 C62 121.8(7) . . ?
C63 C64 C59 123.6(6) . . ?
C63 C64 S5 117.6(5) . . ?
C59 C64 S5 118.8(5) . . ?
C69 C65 C71 111.5(12) . . ?
C69 C65 C44 113.9(10) . . ?
C71 C65 C44 111.7(10) . . ?
C69 C65 C70 105.5(11) . . ?
C71 C65 C70 104.7(11) . . ?
C44 C65 C70 108.8(10) . . ?
C72 C66 C74 104.2(12) . . ?
C72 C66 C50 110.9(11) . . ?
C74 C66 C50 112.8(12) . . ?
C72 C66 C73 112.5(13) . . ?
C74 C66 C73 104.7(12) . . ?
C50 C66 C73 111.4(11) . . ?
C75 C67 C77 111.8(17) . . ?
C75 C67 C56 118.3(15) . . ?
C77 C67 C56 111.5(15) . . ?
C75 C67 C76 101.9(16) . . ?
C77 C67 C76 100.3(15) . . ?
C56 C67 C76 111.1(15) . . ?
C80 C68 C78 113.7(13) . . ?
C80 C68 C62 108.4(12) . . ?
C78 C68 C62 113.8(12) . . ?
C80 C68 C79 107.9(13) . . ?
C78 C68 C79 101.3(13) . . ?
C62 C68 C79 111.6(11) . . ?
O10 C81 O9 119.1(7) . . ?
O10 C81 C82 122.4(7) . . ?
O9 C81 C82 118.4(7) . . ?
O10 C81 Bi1 66.0(4) . . ?
O9 C81 Bi1 53.2(3) . . ?
C82 C81 Bi1 170.1(6) . . ?

_refine_diff_density_max         2.163
_refine_diff_density_min         -0.988
_refine_diff_density_rms         0.135

# start Validation Reply Form

_vrf_PLAT430_Bi2Ni4              
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PROBLEM: Short Inter D...A Contact  O10..O10.    .79 Ang.  
  -x,1-y,1-z = 2_566 Check
RESPONSE: It is due to the C=O..O=C interactions of two acetate groups.
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# end Validation Reply Form



