# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_Ni10
_database_code_depnum_ccdc_archive 'CCDC 2370249'
loop_
_audit_author_name
_audit_author_address
'Ganesan Mani'
;Indian Institute of Technology Kharagpur
India
;
_audit_update_record             
;
2024-07-12 deposited with the CCDC.	2024-08-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C123 H106 Cl6 Ni10 S20'
_chemical_formula_weight         3025.07

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'
Cl Cl 0.1484 0.1585 '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'
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                   14.5800(10)
_cell_length_b                   15.8532(10)
_cell_length_c                   15.9538(10)
_cell_angle_alpha                64.536(2)
_cell_angle_beta                 81.865(2)
_cell_angle_gamma                70.873(2)
_cell_volume                     3145.5(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    53676
_cell_measurement_theta_min      2.045
_cell_measurement_theta_max      25.000

_exptl_crystal_description       block
_exptl_crystal_colour            dark-brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_F_000             1546
_exptl_transmission_factor_min   0.5956
_exptl_transmission_factor_max   0.7455
_exptl_crystal_size_max          0.362
_exptl_crystal_size_mid          0.174
_exptl_crystal_size_min          0.126
_exptl_absorpt_coefficient_mu    1.968
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Fine focused sealed tube'
_diffrn_measurement_device_type  'D8 QUEST'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            53676
_diffrn_reflns_av_unetI/netI     0.0256
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.045
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             11057
_reflns_number_gt                9611
_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.
 
 _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    shelxt
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ortep
_computing_publication_material  ciftab
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0598P)²+8.7912P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11057
_refine_ls_number_parameters     730
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0408
_refine_ls_wR_factor_ref         0.1160
_refine_ls_wR_factor_gt          0.1093
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.050
_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
C1 C 0.3040(3) 0.5478(3) -0.2757(3) 0.0283(9) Uani 1 1 d . . . . .
C2 C 0.2956(3) 0.4937(3) -0.1812(3) 0.0318(9) Uani 1 1 d . . . . .
H2 H 0.333889 0.494085 -0.137993 0.038 Uiso 1 1 calc R U . . .
C3 C 0.2309(4) 0.4389(4) -0.1503(4) 0.0462(12) Uani 1 1 d . . . . .
H3 H 0.224157 0.402468 -0.085730 0.055 Uiso 1 1 calc R U . . .
C4 C 0.1761(4) 0.4372(5) -0.2133(5) 0.0549(15) Uani 1 1 d . . . . .
H4 H 0.132321 0.399121 -0.191871 0.066 Uiso 1 1 calc R U . . .
C5 C 0.1850(4) 0.4903(5) -0.3064(5) 0.0553(15) Uani 1 1 d . . . . .
H5 H 0.147220 0.488575 -0.349177 0.066 Uiso 1 1 calc R U . . .
C6 C 0.2485(3) 0.5467(4) -0.3392(4) 0.0391(11) Uani 1 1 d . . . . .
H6 H 0.253902 0.583860 -0.403894 0.047 Uiso 1 1 calc R U . . .
C7 C 0.6334(3) 0.7063(3) -0.2839(3) 0.0264(8) Uani 1 1 d . . . . .
C8 C 0.6936(3) 0.7555(3) -0.3472(3) 0.0384(11) Uani 1 1 d . . . . .
H8 H 0.682924 0.779868 -0.411950 0.046 Uiso 1 1 calc R U . . .
C9 C 0.7691(4) 0.7691(4) -0.3160(4) 0.0531(14) Uani 1 1 d . . . . .
H9 H 0.810004 0.803563 -0.359205 0.064 Uiso 1 1 calc R U . . .
C10 C 0.7850(4) 0.7323(4) -0.2214(4) 0.0537(14) Uani 1 1 d . . . . .
H10 H 0.836615 0.742076 -0.199970 0.064 Uiso 1 1 calc R U . . .
C11 C 0.7268(3) 0.6820(4) -0.1590(4) 0.0410(11) Uani 1 1 d . . . . .
H11 H 0.738999 0.656120 -0.094381 0.049 Uiso 1 1 calc R U . . .
C12 C 0.6503(3) 0.6686(3) -0.1891(3) 0.0318(9) Uani 1 1 d . . . . .
H12 H 0.609772 0.634006 -0.145446 0.038 Uiso 1 1 calc R U . . .
C13 C 0.7679(3) 0.5037(3) -0.3108(3) 0.0280(9) Uani 1 1 d . . . . .
C14 C 0.7434(3) 0.5370(3) -0.4026(3) 0.0328(10) Uani 1 1 d . . . . .
H14 H 0.682889 0.536249 -0.417367 0.039 Uiso 1 1 calc R U . . .
C15 C 0.8068(4) 0.5715(4) -0.4736(3) 0.0440(12) Uani 1 1 d . . . . .
H15 H 0.789376 0.595165 -0.536667 0.053 Uiso 1 1 calc R U . . .
C16 C 0.8956(4) 0.5712(4) -0.4515(4) 0.0529(15) Uani 1 1 d . . . . .
H16 H 0.939134 0.595032 -0.499391 0.063 Uiso 1 1 calc R U . . .
C17 C 0.9204(4) 0.5362(4) -0.3600(4) 0.0586(16) Uani 1 1 d . . . . .
H17 H 0.981776 0.535296 -0.345351 0.070 Uiso 1 1 calc R U . . .
C18 C 0.8579(3) 0.5023(3) -0.2890(3) 0.0404(11) Uani 1 1 d . . . . .
H18 H 0.875887 0.478441 -0.226100 0.048 Uiso 1 1 calc R U . . .
C19 C 0.4942(3) 0.3622(3) -0.2917(3) 0.0269(9) Uani 1 1 d . . . . .
C20 C 0.4209(3) 0.3185(3) -0.2719(3) 0.0382(11) Uani 1 1 d . . . . .
H20 H 0.388171 0.305374 -0.213862 0.046 Uiso 1 1 calc R U . . .
C21 C 0.3958(4) 0.2942(4) -0.3372(4) 0.0515(14) Uani 1 1 d . . . . .
H21 H 0.345966 0.263812 -0.324018 0.062 Uiso 1 1 calc R U . . .
C22 C 0.4430(5) 0.3142(4) -0.4213(4) 0.0587(17) Uani 1 1 d . . . . .
H22 H 0.425613 0.297867 -0.466325 0.070 Uiso 1 1 calc R U . . .
C23 C 0.5145(6) 0.3573(4) -0.4400(4) 0.0642(18) Uani 1 1 d . . . . .
H23 H 0.546268 0.371198 -0.498510 0.077 Uiso 1 1 calc R U . . .
C24 C 0.5418(4) 0.3812(4) -0.3757(3) 0.0470(12) Uani 1 1 d . . . . .
H24 H 0.592633 0.410293 -0.389140 0.056 Uiso 1 1 calc R U . . .
C25 C 0.8828(3) 0.1968(3) -0.2380(3) 0.0255(8) Uani 1 1 d . . . . .
C26 C 0.8697(3) 0.2584(3) -0.3325(3) 0.0346(10) Uani 1 1 d . . . . .
H26 H 0.834173 0.325720 -0.351560 0.041 Uiso 1 1 calc R U . . .
C27 C 0.9085(3) 0.2212(4) -0.3979(3) 0.0425(12) Uani 1 1 d . . . . .
H27 H 0.899092 0.262880 -0.462094 0.051 Uiso 1 1 calc R U . . .
C28 C 0.9612(3) 0.1233(4) -0.3704(3) 0.0433(12) Uani 1 1 d . . . . .
H28 H 0.987684 0.097946 -0.415650 0.052 Uiso 1 1 calc R U . . .
C29 C 0.9751(3) 0.0627(3) -0.2771(3) 0.0372(10) Uani 1 1 d . . . . .
H29 H 1.011913 -0.004242 -0.258456 0.045 Uiso 1 1 calc R U . . .
C30 C 0.9354(3) 0.0990(3) -0.2103(3) 0.0291(9) Uani 1 1 d . . . . .
H30 H 0.944503 0.057007 -0.146219 0.035 Uiso 1 1 calc R U . . .
C31 C 0.5678(3) 0.1507(3) -0.0903(3) 0.0250(8) Uani 1 1 d . . . . .
C32 C 0.5142(3) 0.1901(3) -0.0285(3) 0.0273(9) Uani 1 1 d . . . . .
H32 H 0.540336 0.224060 -0.006040 0.033 Uiso 1 1 calc R U . . .
C33 C 0.4224(3) 0.1791(3) -0.0002(3) 0.0343(10) Uani 1 1 d . . . . .
H33 H 0.386809 0.204314 0.042953 0.041 Uiso 1 1 calc R U . . .
C34 C 0.3826(3) 0.1323(4) -0.0340(3) 0.0415(11) Uani 1 1 d . . . . .
H34 H 0.319157 0.126980 -0.015709 0.050 Uiso 1 1 calc R U . . .
C35 C 0.4359(4) 0.0928(4) -0.0951(4) 0.0421(11) Uani 1 1 d . . . . .
H35 H 0.409024 0.059908 -0.118198 0.050 Uiso 1 1 calc R U . . .
C36 C 0.5287(3) 0.1015(3) -0.1225(3) 0.0323(9) Uani 1 1 d . . . . .
H36 H 0.565183 0.073646 -0.163509 0.039 Uiso 1 1 calc R U . . .
C37 C 0.9274(3) 0.2307(3) 0.0405(3) 0.0241(8) Uani 1 1 d . . . . .
C38 C 0.8771(3) 0.3294(3) -0.0087(3) 0.0285(9) Uani 1 1 d . . . . .
H38 H 0.811606 0.348003 -0.026699 0.034 Uiso 1 1 calc R U . . .
C39 C 0.9239(4) 0.4003(3) -0.0313(3) 0.0382(11) Uani 1 1 d . . . . .
H39 H 0.889890 0.467573 -0.063359 0.046 Uiso 1 1 calc R U . . .
C40 C 1.0204(4) 0.3722(4) -0.0067(4) 0.0457(13) Uani 1 1 d . . . . .
H40 H 1.052219 0.420562 -0.021945 0.055 Uiso 1 1 calc R U . . .
C41 C 1.0701(3) 0.2753(4) 0.0394(4) 0.0432(12) Uani 1 1 d . . . . .
H41 H 1.136576 0.256844 0.054397 0.052 Uiso 1 1 calc R U . . .
C42 C 1.0245(3) 0.2041(4) 0.0643(3) 0.0327(10) Uani 1 1 d . . . . .
H42 H 1.059165 0.137166 0.097403 0.039 Uiso 1 1 calc R U . . .
C43 C 0.7920(3) -0.0545(3) 0.1575(3) 0.0229(8) Uani 1 1 d . . . . .
C44 C 0.8510(3) -0.1108(3) 0.1116(3) 0.0270(8) Uani 1 1 d . . . . .
H44 H 0.853783 -0.084064 0.045727 0.032 Uiso 1 1 calc R U . . .
C45 C 0.9056(3) -0.2062(3) 0.1635(3) 0.0308(9) Uani 1 1 d . . . . .
H45 H 0.945810 -0.244977 0.132882 0.037 Uiso 1 1 calc R U . . .
C46 C 0.9018(3) -0.2457(3) 0.2604(3) 0.0346(10) Uani 1 1 d . . . . .
H46 H 0.939094 -0.311071 0.295623 0.041 Uiso 1 1 calc R U . . .
C47 C 0.8441(3) -0.1895(3) 0.3042(3) 0.0355(10) Uani 1 1 d . . . . .
H47 H 0.841891 -0.216170 0.370130 0.043 Uiso 1 1 calc R U . . .
C48 C 0.7884(3) -0.0939(3) 0.2538(3) 0.0299(9) Uani 1 1 d . . . . .
H48 H 0.748203 -0.055762 0.285026 0.036 Uiso 1 1 calc R U . . .
C49 C 0.8337(3) 0.2401(3) 0.2517(3) 0.0284(9) Uani 1 1 d . . . . .
C50 C 0.8970(3) 0.2949(4) 0.2350(4) 0.0400(11) Uani 1 1 d . . . . .
H50 H 0.889260 0.354761 0.181412 0.048 Uiso 1 1 calc R U . . .
C51 C 0.9714(4) 0.2614(4) 0.2972(4) 0.0502(13) Uani 1 1 d . . . . .
H51 H 1.013964 0.299128 0.287098 0.060 Uiso 1 1 calc R U . . .
C52 C 0.9840(4) 0.1726(5) 0.3744(4) 0.0494(13) Uani 1 1 d . . . . .
H52 H 1.036486 0.148646 0.415787 0.059 Uiso 1 1 calc R U . . .
C53 C 0.9210(4) 0.1200(4) 0.3906(4) 0.0518(14) Uani 1 1 d . . . . .
H53 H 0.928858 0.060257 0.444291 0.062 Uiso 1 1 calc R U . . .
C54 C 0.8452(3) 0.1530(4) 0.3294(3) 0.0398(11) Uani 1 1 d . . . . .
H54 H 0.801679 0.115818 0.340983 0.048 Uiso 1 1 calc R U . . .
C55 C 0.5697(3) 0.0929(3) 0.2828(3) 0.0258(8) Uani 1 1 d . . . . .
C56 C 0.6061(3) 0.0620(3) 0.3708(3) 0.0309(9) Uani 1 1 d . . . . .
H56 H 0.635529 0.101122 0.382589 0.037 Uiso 1 1 calc R U . . .
C57 C 0.5995(4) -0.0252(3) 0.4406(3) 0.0393(11) Uani 1 1 d . . . . .
H57 H 0.624388 -0.046139 0.500547 0.047 Uiso 1 1 calc R U . . .
C58 C 0.5570(4) -0.0820(4) 0.4238(3) 0.0415(11) Uani 1 1 d . . . . .
H58 H 0.553389 -0.142668 0.471858 0.050 Uiso 1 1 calc R U . . .
C59 C 0.5196(4) -0.0512(3) 0.3372(3) 0.0401(11) Uani 1 1 d . . . . .
H59 H 0.490060 -0.090728 0.326192 0.048 Uiso 1 1 calc R U . . .
C60 C 0.5246(3) 0.0373(3) 0.2657(3) 0.0339(10) Uani 1 1 d . . . . .
H60 H 0.497715 0.059025 0.206468 0.041 Uiso 1 1 calc R U . . .
C61 C 0.7173(5) 0.1067(5) -0.3334(4) 0.0589(15) Uani 1 1 d . . . . .
H61A H 0.654756 0.144547 -0.316075 0.071 Uiso 1 1 calc R U . . .
H61B H 0.769383 0.128021 -0.322258 0.071 Uiso 1 1 calc R U . . .
S2 S 0.38709(7) 0.61793(7) -0.32389(6) 0.0216(2) Uani 1 1 d . . . . .
S1 S 0.53874(7) 0.69202(7) -0.33124(6) 0.0214(2) Uani 1 1 d . . . . .
S3 S 0.68595(7) 0.46740(7) -0.21679(7) 0.0223(2) Uani 1 1 d . . . . .
S4 S 0.52604(7) 0.38984(7) -0.20457(6) 0.0215(2) Uani 1 1 d . . . . .
S5 S 0.84079(7) 0.24936(7) -0.15481(6) 0.0220(2) Uani 1 1 d . . . . .
S6 S 0.68341(7) 0.16555(7) -0.13486(6) 0.0217(2) Uani 1 1 d . . . . .
S7 S 0.87319(6) 0.13440(7) 0.07562(6) 0.02076(19) Uani 1 1 d . . . . .
S8 S 0.70918(7) 0.06280(7) 0.09301(6) 0.0210(2) Uani 1 1 d . . . . .
S9 S 0.73557(7) 0.28807(7) 0.17246(7) 0.0228(2) Uani 1 1 d . . . . .
S10 S 0.57833(7) 0.20408(7) 0.18941(7) 0.0221(2) Uani 1 1 d . . . . .
Cl1 Cl 0.71497(16) 0.1329(2) -0.45175(14) 0.1051(8) Uani 1 1 d . . . . .
Cl2 Cl 0.73717(14) -0.01882(13) -0.26191(17) 0.0850(6) Uani 1 1 d . . . . .
Ni1 Ni 0.53725(3) 0.53904(3) -0.27198(3) 0.01932(12) Uani 1 1 d . . . . .
Ni2 Ni 0.68296(3) 0.31858(3) -0.18407(3) 0.02083(12) Uani 1 1 d . . . . .
Ni3 Ni 0.78190(3) 0.14711(3) -0.03127(3) 0.01939(12) Uani 1 1 d . . . . .
Ni4 Ni 0.72942(3) 0.16888(3) 0.13927(3) 0.02044(12) Uani 1 1 d . . . . .
Ni5 Ni 0.60032(3) 0.29325(3) 0.25401(3) 0.02042(12) Uani 1 1 d . . . . .
Cl3 Cl 0.5716(4) 0.4101(5) -0.0018(4) 0.0681(14) Uani 0.5 1 d D U P A -1
Cl4 Cl 0.4559(8) 0.5850(6) 0.0154(6) 0.140(4) Uani 0.5 1 d D U P A -1
C62 C 0.4651(7) 0.5043(6) -0.0337(6) 0.053(3) Uani 0.5 1 d D U P A -1
H62A H 0.409423 0.477418 -0.013564 0.063 Uiso 0.5 1 calc R U P A -1
H62B H 0.462623 0.539704 -0.102197 0.063 Uiso 0.5 1 calc R U P A -1


_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
C1 C2 1.389(6) . ?
C1 C6 1.393(6) . ?
C1 S2 1.783(4) . ?
C2 C3 1.387(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.382(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.369(9) . ?
C4 H4 0.9500 . ?
C5 C6 1.391(7) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.385(6) . ?
C7 C12 1.392(6) . ?
C7 S1 1.782(4) . ?
C8 C9 1.382(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.387(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.367(8) . ?
C10 H10 0.9500 . ?
C11 C12 1.384(6) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.383(6) . ?
C13 C18 1.394(6) . ?
C13 S3 1.792(4) . ?
C14 C15 1.393(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.387(8) . ?
C15 H15 0.9500 . ?
C16 C17 1.375(8) . ?
C16 H16 0.9500 . ?
C17 C18 1.382(7) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C24 1.375(7) . ?
C19 C20 1.387(6) . ?
C19 S4 1.784(4) . ?
C20 C21 1.384(7) . ?
C20 H20 0.9500 . ?
C21 C22 1.374(9) . ?
C21 H21 0.9500 . ?
C22 C23 1.358(9) . ?
C22 H22 0.9500 . ?
C23 C24 1.380(8) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C30 1.383(6) . ?
C25 C26 1.399(6) . ?
C25 S5 1.794(4) . ?
C26 C27 1.378(7) . ?
C26 H26 0.9500 . ?
C27 C28 1.385(7) . ?
C27 H27 0.9500 . ?
C28 C29 1.381(7) . ?
C28 H28 0.9500 . ?
C29 C30 1.392(6) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C36 1.384(6) . ?
C31 C32 1.402(6) . ?
C31 S6 1.783(4) . ?
C32 C33 1.392(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.375(7) . ?
C33 H33 0.9500 . ?
C34 C35 1.393(7) . ?
C34 H34 0.9500 . ?
C35 C36 1.393(6) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C42 1.397(6) . ?
C37 C38 1.399(6) . ?
C37 S7 1.789(4) . ?
C38 C39 1.393(6) . ?
C38 H38 0.9500 . ?
C39 C40 1.388(7) . ?
C39 H39 0.9500 . ?
C40 C41 1.370(8) . ?
C40 H40 0.9500 . ?
C41 C42 1.379(7) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C48 1.388(6) . ?
C43 C44 1.396(6) . ?
C43 S8 1.792(4) . ?
C44 C45 1.388(6) . ?
C44 H44 0.9500 . ?
C45 C46 1.397(6) . ?
C45 H45 0.9500 . ?
C46 C47 1.366(7) . ?
C46 H46 0.9500 . ?
C47 C48 1.390(6) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C54 1.381(7) . ?
C49 C50 1.391(6) . ?
C49 S9 1.788(4) . ?
C50 C51 1.384(7) . ?
C50 H50 0.9500 . ?
C51 C52 1.392(8) . ?
C51 H51 0.9500 . ?
C52 C53 1.361(8) . ?
C52 H52 0.9500 . ?
C53 C54 1.392(7) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 C60 1.385(6) . ?
C55 C56 1.393(6) . ?
C55 S10 1.783(4) . ?
C56 C57 1.376(6) . ?
C56 H56 0.9500 . ?
C57 C58 1.375(7) . ?
C57 H57 0.9500 . ?
C58 C59 1.379(7) . ?
C58 H58 0.9500 . ?
C59 C60 1.393(6) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C61 Cl1 1.754(6) . ?
C61 Cl2 1.763(7) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
S2 Ni5 2.1992(10) 2_665 ?
S2 Ni1 2.2071(10) . ?
S1 Ni1 2.1984(10) . ?
S1 Ni5 2.2166(10) 2_665 ?
S3 Ni1 2.1982(10) . ?
S3 Ni2 2.2006(11) . ?
S4 Ni1 2.1895(10) . ?
S4 Ni2 2.1949(10) . ?
S5 Ni2 2.2196(10) . ?
S5 Ni3 2.2215(10) . ?
S6 Ni2 2.2035(10) . ?
S6 Ni3 2.2045(10) . ?
S7 Ni4 2.2017(10) . ?
S7 Ni3 2.2117(10) . ?
S8 Ni3 2.2129(10) . ?
S8 Ni4 2.2168(10) . ?
S9 Ni4 2.2007(11) . ?
S9 Ni5 2.2017(10) . ?
S10 Ni5 2.1924(11) . ?
S10 Ni4 2.2100(10) . ?
Ni1 Ni5 2.8587(7) 2_665 ?
Ni2 Ni3 2.8531(7) . ?
Ni3 Ni4 2.8554(7) . ?
Cl3 C62 1.718(8) . ?
Cl4 C62 1.728(8) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?

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
C2 C1 C6 120.4(4) . . ?
C2 C1 S2 123.6(3) . . ?
C6 C1 S2 115.9(4) . . ?
C3 C2 C1 119.5(4) . . ?
C3 C2 H2 120.2 . . ?
C1 C2 H2 120.2 . . ?
C4 C3 C2 120.2(5) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C5 C4 C3 120.0(5) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 121.0(5) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C5 C6 C1 118.9(5) . . ?
C5 C6 H6 120.6 . . ?
C1 C6 H6 120.6 . . ?
C8 C7 C12 120.1(4) . . ?
C8 C7 S1 116.3(3) . . ?
C12 C7 S1 123.6(3) . . ?
C9 C8 C7 119.8(5) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C8 C9 C10 119.8(5) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
C11 C10 C9 120.3(5) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C10 C11 C12 120.6(5) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C11 C12 C7 119.3(4) . . ?
C11 C12 H12 120.3 . . ?
C7 C12 H12 120.3 . . ?
C14 C13 C18 119.7(4) . . ?
C14 C13 S3 122.7(3) . . ?
C18 C13 S3 117.5(3) . . ?
C13 C14 C15 120.5(4) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C16 C15 C14 119.4(5) . . ?
C16 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
C17 C16 C15 119.9(5) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C16 C17 C18 121.2(5) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 H17 119.4 . . ?
C17 C18 C13 119.2(5) . . ?
C17 C18 H18 120.4 . . ?
C13 C18 H18 120.4 . . ?
C24 C19 C20 120.3(4) . . ?
C24 C19 S4 121.6(4) . . ?
C20 C19 S4 118.0(3) . . ?
C21 C20 C19 119.5(5) . . ?
C21 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
C22 C21 C20 119.8(5) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C23 C22 C21 120.1(5) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C22 C23 C24 121.3(6) . . ?
C22 C23 H23 119.4 . . ?
C24 C23 H23 119.4 . . ?
C19 C24 C23 118.9(5) . . ?
C19 C24 H24 120.5 . . ?
C23 C24 H24 120.5 . . ?
C30 C25 C26 120.0(4) . . ?
C30 C25 S5 121.0(3) . . ?
C26 C25 S5 118.7(3) . . ?
C27 C26 C25 119.8(4) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C26 C27 C28 120.2(4) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C29 C28 C27 120.0(4) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C29 C30 120.3(4) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
C25 C30 C29 119.6(4) . . ?
C25 C30 H30 120.2 . . ?
C29 C30 H30 120.2 . . ?
C36 C31 C32 119.5(4) . . ?
C36 C31 S6 117.4(3) . . ?
C32 C31 S6 123.1(3) . . ?
C33 C32 C31 119.6(4) . . ?
C33 C32 H32 120.2 . . ?
C31 C32 H32 120.2 . . ?
C34 C33 C32 120.8(4) . . ?
C34 C33 H33 119.6 . . ?
C32 C33 H33 119.6 . . ?
C33 C34 C35 119.6(4) . . ?
C33 C34 H34 120.2 . . ?
C35 C34 H34 120.2 . . ?
C34 C35 C36 120.1(4) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
C31 C36 C35 120.3(4) . . ?
C31 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
C42 C37 C38 119.7(4) . . ?
C42 C37 S7 117.2(3) . . ?
C38 C37 S7 123.1(3) . . ?
C39 C38 C37 119.5(4) . . ?
C39 C38 H38 120.2 . . ?
C37 C38 H38 120.2 . . ?
C40 C39 C38 119.8(5) . . ?
C40 C39 H39 120.1 . . ?
C38 C39 H39 120.1 . . ?
C41 C40 C39 120.4(4) . . ?
C41 C40 H40 119.8 . . ?
C39 C40 H40 119.8 . . ?
C40 C41 C42 120.7(4) . . ?
C40 C41 H41 119.7 . . ?
C42 C41 H41 119.7 . . ?
C41 C42 C37 119.8(5) . . ?
C41 C42 H42 120.1 . . ?
C37 C42 H42 120.1 . . ?
C48 C43 C44 120.1(4) . . ?
C48 C43 S8 119.2(3) . . ?
C44 C43 S8 120.2(3) . . ?
C45 C44 C43 119.2(4) . . ?
C45 C44 H44 120.4 . . ?
C43 C44 H44 120.4 . . ?
C44 C45 C46 120.6(4) . . ?
C44 C45 H45 119.7 . . ?
C46 C45 H45 119.7 . . ?
C47 C46 C45 119.5(4) . . ?
C47 C46 H46 120.2 . . ?
C45 C46 H46 120.2 . . ?
C46 C47 C48 121.0(4) . . ?
C46 C47 H47 119.5 . . ?
C48 C47 H47 119.5 . . ?
C43 C48 C47 119.6(4) . . ?
C43 C48 H48 120.2 . . ?
C47 C48 H48 120.2 . . ?
C54 C49 C50 120.3(4) . . ?
C54 C49 S9 121.6(3) . . ?
C50 C49 S9 118.1(3) . . ?
C51 C50 C49 119.3(5) . . ?
C51 C50 H50 120.4 . . ?
C49 C50 H50 120.4 . . ?
C50 C51 C52 120.3(5) . . ?
C50 C51 H51 119.9 . . ?
C52 C51 H51 119.9 . . ?
C53 C52 C51 119.9(5) . . ?
C53 C52 H52 120.0 . . ?
C51 C52 H52 120.0 . . ?
C52 C53 C54 120.6(5) . . ?
C52 C53 H53 119.7 . . ?
C54 C53 H53 119.7 . . ?
C49 C54 C53 119.6(5) . . ?
C49 C54 H54 120.2 . . ?
C53 C54 H54 120.2 . . ?
C60 C55 C56 120.3(4) . . ?
C60 C55 S10 117.9(3) . . ?
C56 C55 S10 121.9(3) . . ?
C57 C56 C55 120.1(4) . . ?
C57 C56 H56 120.0 . . ?
C55 C56 H56 120.0 . . ?
C58 C57 C56 120.1(4) . . ?
C58 C57 H57 119.9 . . ?
C56 C57 H57 119.9 . . ?
C57 C58 C59 120.1(4) . . ?
C57 C58 H58 120.0 . . ?
C59 C58 H58 120.0 . . ?
C58 C59 C60 120.8(4) . . ?
C58 C59 H59 119.6 . . ?
C60 C59 H59 119.6 . . ?
C55 C60 C59 118.6(4) . . ?
C55 C60 H60 120.7 . . ?
C59 C60 H60 120.7 . . ?
Cl1 C61 Cl2 112.7(4) . . ?
Cl1 C61 H61A 109.1 . . ?
Cl2 C61 H61A 109.1 . . ?
Cl1 C61 H61B 109.1 . . ?
Cl2 C61 H61B 109.1 . . ?
H61A C61 H61B 107.8 . . ?
C1 S2 Ni5 117.22(14) . 2_665 ?
C1 S2 Ni1 114.64(14) . . ?
Ni5 S2 Ni1 80.90(4) 2_665 . ?
C7 S1 Ni1 112.15(14) . . ?
C7 S1 Ni5 114.53(14) . 2_665 ?
Ni1 S1 Ni5 80.71(3) . 2_665 ?
C13 S3 Ni1 108.06(14) . . ?
C13 S3 Ni2 110.43(14) . . ?
Ni1 S3 Ni2 94.64(4) . . ?
C19 S4 Ni1 107.48(14) . . ?
C19 S4 Ni2 105.34(14) . . ?
Ni1 S4 Ni2 95.05(4) . . ?
C25 S5 Ni2 103.40(13) . . ?
C25 S5 Ni3 109.48(14) . . ?
Ni2 S5 Ni3 79.95(4) . . ?
C31 S6 Ni2 111.68(14) . . ?
C31 S6 Ni3 114.54(13) . . ?
Ni2 S6 Ni3 80.67(4) . . ?
C37 S7 Ni4 112.11(13) . . ?
C37 S7 Ni3 114.75(13) . . ?
Ni4 S7 Ni3 80.63(3) . . ?
C43 S8 Ni3 110.21(13) . . ?
C43 S8 Ni4 107.66(13) . . ?
Ni3 S8 Ni4 80.27(4) . . ?
C49 S9 Ni4 107.76(14) . . ?
C49 S9 Ni5 107.45(14) . . ?
Ni4 S9 Ni5 94.66(4) . . ?
C55 S10 Ni5 105.84(14) . . ?
C55 S10 Ni4 104.83(13) . . ?
Ni5 S10 Ni4 94.66(4) . . ?
S4 Ni1 S3 83.46(4) . . ?
S4 Ni1 S1 175.01(4) . . ?
S3 Ni1 S1 98.72(4) . . ?
S4 Ni1 S2 98.98(4) . . ?
S3 Ni1 S2 176.36(4) . . ?
S1 Ni1 S2 78.64(4) . . ?
S4 Ni1 Ni5 125.27(3) . 2_665 ?
S3 Ni1 Ni5 126.93(3) . 2_665 ?
S1 Ni1 Ni5 49.93(3) . 2_665 ?
S2 Ni1 Ni5 49.43(3) . 2_665 ?
S4 Ni2 S3 83.28(4) . . ?
S4 Ni2 S6 98.60(4) . . ?
S3 Ni2 S6 173.49(4) . . ?
S4 Ni2 S5 175.91(4) . . ?
S3 Ni2 S5 94.89(4) . . ?
S6 Ni2 S5 82.82(4) . . ?
S4 Ni2 Ni3 128.36(3) . . ?
S3 Ni2 Ni3 124.49(3) . . ?
S6 Ni2 Ni3 49.68(3) . . ?
S5 Ni2 Ni3 50.06(3) . . ?
S6 Ni3 S7 176.49(4) . . ?
S6 Ni3 S8 96.75(4) . . ?
S7 Ni3 S8 81.86(4) . . ?
S6 Ni3 S5 82.76(4) . . ?
S7 Ni3 S5 98.18(4) . . ?
S8 Ni3 S5 172.40(4) . . ?
S6 Ni3 Ni2 49.65(3) . . ?
S7 Ni3 Ni2 128.72(3) . . ?
S8 Ni3 Ni2 124.44(3) . . ?
S5 Ni3 Ni2 50.00(3) . . ?
S6 Ni3 Ni4 127.25(3) . . ?
S7 Ni3 Ni4 49.53(3) . . ?
S8 Ni3 Ni4 49.93(3) . . ?
S5 Ni3 Ni4 124.81(3) . . ?
Ni2 Ni3 Ni4 110.91(2) . . ?
S9 Ni4 S7 100.78(4) . . ?
S9 Ni4 S10 83.45(4) . . ?
S7 Ni4 S10 173.55(4) . . ?
S9 Ni4 S8 172.86(4) . . ?
S7 Ni4 S8 82.00(4) . . ?
S10 Ni4 S8 93.25(4) . . ?
S9 Ni4 Ni3 127.52(3) . . ?
S7 Ni4 Ni3 49.84(3) . . ?
S10 Ni4 Ni3 123.71(3) . . ?
S8 Ni4 Ni3 49.80(3) . . ?
S10 Ni5 S2 176.07(4) . 2_665 ?
S10 Ni5 S9 83.83(4) . . ?
S2 Ni5 S9 100.10(4) 2_665 . ?
S10 Ni5 S1 97.66(4) . 2_665 ?
S2 Ni5 S1 78.42(4) 2_665 2_665 ?
S9 Ni5 S1 176.60(4) . 2_665 ?
S10 Ni5 Ni1 127.71(3) . 2_665 ?
S2 Ni5 Ni1 49.67(3) 2_665 2_665 ?
S9 Ni5 Ni1 127.40(3) . 2_665 ?
S1 Ni5 Ni1 49.37(3) 2_665 2_665 ?
Cl3 C62 Cl4 111.0(5) . . ?
Cl3 C62 H62A 109.4 . . ?
Cl4 C62 H62A 109.4 . . ?
Cl3 C62 H62B 109.4 . . ?
Cl4 C62 H62B 109.4 . . ?
H62A C62 H62B 108.0 . . ?

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
C6 C1 C2 C3 -0.5(6) . . . . ?
S2 C1 C2 C3 -178.0(3) . . . . ?
C1 C2 C3 C4 0.9(7) . . . . ?
C2 C3 C4 C5 -0.6(8) . . . . ?
C3 C4 C5 C6 -0.2(8) . . . . ?
C4 C5 C6 C1 0.5(8) . . . . ?
C2 C1 C6 C5 -0.2(7) . . . . ?
S2 C1 C6 C5 177.5(4) . . . . ?
C12 C7 C8 C9 -1.5(7) . . . . ?
S1 C7 C8 C9 -179.6(4) . . . . ?
C7 C8 C9 C10 0.8(8) . . . . ?
C8 C9 C10 C11 0.5(9) . . . . ?
C9 C10 C11 C12 -1.1(8) . . . . ?
C10 C11 C12 C7 0.4(7) . . . . ?
C8 C7 C12 C11 0.9(6) . . . . ?
S1 C7 C12 C11 178.9(3) . . . . ?
C18 C13 C14 C15 -1.7(7) . . . . ?
S3 C13 C14 C15 174.9(4) . . . . ?
C13 C14 C15 C16 0.8(7) . . . . ?
C14 C15 C16 C17 0.5(8) . . . . ?
C15 C16 C17 C18 -0.9(9) . . . . ?
C16 C17 C18 C13 0.1(9) . . . . ?
C14 C13 C18 C17 1.2(7) . . . . ?
S3 C13 C18 C17 -175.6(4) . . . . ?
C24 C19 C20 C21 -0.1(7) . . . . ?
S4 C19 C20 C21 -178.7(4) . . . . ?
C19 C20 C21 C22 -0.5(7) . . . . ?
C20 C21 C22 C23 0.3(8) . . . . ?
C21 C22 C23 C24 0.5(9) . . . . ?
C20 C19 C24 C23 0.8(7) . . . . ?
S4 C19 C24 C23 179.4(4) . . . . ?
C22 C23 C24 C19 -1.1(9) . . . . ?
C30 C25 C26 C27 0.7(7) . . . . ?
S5 C25 C26 C27 174.5(4) . . . . ?
C25 C26 C27 C28 -0.6(7) . . . . ?
C26 C27 C28 C29 -0.1(8) . . . . ?
C27 C28 C29 C30 0.8(8) . . . . ?
C26 C25 C30 C29 -0.1(6) . . . . ?
S5 C25 C30 C29 -173.7(3) . . . . ?
C28 C29 C30 C25 -0.7(7) . . . . ?
C36 C31 C32 C33 0.1(6) . . . . ?
S6 C31 C32 C33 177.0(3) . . . . ?
C31 C32 C33 C34 -1.7(6) . . . . ?
C32 C33 C34 C35 1.9(7) . . . . ?
C33 C34 C35 C36 -0.6(7) . . . . ?
C32 C31 C36 C35 1.2(6) . . . . ?
S6 C31 C36 C35 -175.9(4) . . . . ?
C34 C35 C36 C31 -0.9(7) . . . . ?
C42 C37 C38 C39 -1.8(6) . . . . ?
S7 C37 C38 C39 178.3(3) . . . . ?
C37 C38 C39 C40 1.6(6) . . . . ?
C38 C39 C40 C41 0.2(7) . . . . ?
C39 C40 C41 C42 -1.7(7) . . . . ?
C40 C41 C42 C37 1.4(7) . . . . ?
C38 C37 C42 C41 0.4(6) . . . . ?
S7 C37 C42 C41 -179.7(3) . . . . ?
C48 C43 C44 C45 0.1(6) . . . . ?
S8 C43 C44 C45 -172.0(3) . . . . ?
C43 C44 C45 C46 -0.1(6) . . . . ?
C44 C45 C46 C47 -0.2(6) . . . . ?
C45 C46 C47 C48 0.5(7) . . . . ?
C44 C43 C48 C47 0.1(6) . . . . ?
S8 C43 C48 C47 172.3(3) . . . . ?
C46 C47 C48 C43 -0.5(7) . . . . ?
C54 C49 C50 C51 -0.2(7) . . . . ?
S9 C49 C50 C51 177.5(4) . . . . ?
C49 C50 C51 C52 1.5(8) . . . . ?
C50 C51 C52 C53 -2.2(8) . . . . ?
C51 C52 C53 C54 1.6(8) . . . . ?
C50 C49 C54 C53 -0.4(7) . . . . ?
S9 C49 C54 C53 -178.0(4) . . . . ?
C52 C53 C54 C49 -0.3(8) . . . . ?
C60 C55 C56 C57 1.5(6) . . . . ?
S10 C55 C56 C57 -178.8(3) . . . . ?
C55 C56 C57 C58 0.0(7) . . . . ?
C56 C57 C58 C59 -0.9(8) . . . . ?
C57 C58 C59 C60 0.3(8) . . . . ?
C56 C55 C60 C59 -2.1(6) . . . . ?
S10 C55 C60 C59 178.2(3) . . . . ?
C58 C59 C60 C55 1.2(7) . . . . ?
C2 C1 S2 Ni5 -43.7(4) . . . 2_665 ?
C6 C1 S2 Ni5 138.7(3) . . . 2_665 ?
C2 C1 S2 Ni1 48.6(4) . . . . ?
C6 C1 S2 Ni1 -128.9(3) . . . . ?
C8 C7 S1 Ni1 128.3(3) . . . . ?
C12 C7 S1 Ni1 -49.7(4) . . . . ?
C8 C7 S1 Ni5 -142.0(3) . . . 2_665 ?
C12 C7 S1 Ni5 40.0(4) . . . 2_665 ?
C14 C13 S3 Ni1 -22.7(4) . . . . ?
C18 C13 S3 Ni1 154.0(3) . . . . ?
C14 C13 S3 Ni2 79.5(4) . . . . ?
C18 C13 S3 Ni2 -103.8(4) . . . . ?
C24 C19 S4 Ni1 47.4(4) . . . . ?
C20 C19 S4 Ni1 -134.1(3) . . . . ?
C24 C19 S4 Ni2 -53.1(4) . . . . ?
C20 C19 S4 Ni2 125.5(3) . . . . ?
C30 C25 S5 Ni2 -126.9(3) . . . . ?
C26 C25 S5 Ni2 59.3(3) . . . . ?
C30 C25 S5 Ni3 -43.0(4) . . . . ?
C26 C25 S5 Ni3 143.2(3) . . . . ?
C36 C31 S6 Ni2 130.2(3) . . . . ?
C32 C31 S6 Ni2 -46.7(4) . . . . ?
C36 C31 S6 Ni3 -140.4(3) . . . . ?
C32 C31 S6 Ni3 42.7(4) . . . . ?
C42 C37 S7 Ni4 133.6(3) . . . . ?
C38 C37 S7 Ni4 -46.5(4) . . . . ?
C42 C37 S7 Ni3 -136.8(3) . . . . ?
C38 C37 S7 Ni3 43.2(4) . . . . ?
C48 C43 S8 Ni3 142.6(3) . . . . ?
C44 C43 S8 Ni3 -45.3(3) . . . . ?
C48 C43 S8 Ni4 56.7(3) . . . . ?
C44 C43 S8 Ni4 -131.2(3) . . . . ?
C54 C49 S9 Ni4 -48.3(4) . . . . ?
C50 C49 S9 Ni4 134.0(3) . . . . ?
C54 C49 S9 Ni5 52.6(4) . . . . ?
C50 C49 S9 Ni5 -125.0(3) . . . . ?
C60 C55 S10 Ni5 159.0(3) . . . . ?
C56 C55 S10 Ni5 -20.7(4) . . . . ?
C60 C55 S10 Ni4 -101.6(3) . . . . ?
C56 C55 S10 Ni4 78.7(3) . . . . ?
Ni1 S3 S4 Ni2 160.80(5) . . . . ?
Ni2 S6 S5 Ni3 118.54(5) . . . . ?
Ni3 S8 S7 Ni4 117.57(4) . . . . ?
Ni4 S9 S10 Ni5 161.22(5) . . . . ?
Ni5 S1 S2 Ni1 113.67(4) . 2_665 2_665 2_665 ?
Ni1 S4 S3 Ni2 160.80(5) 2_665 2_665 2_665 2_665 ?
Ni2 S5 S6 Ni3 118.54(5) 2_665 2_665 2_665 2_665 ?
Ni3 S7 S8 Ni4 117.57(4) 2_665 2_665 2_665 2_665 ?
Ni4 S10 S9 Ni5 161.22(5) 2_665 2_665 2_665 2_665 ?

_refine_diff_density_max         1.278
_refine_diff_density_min         -1.071
_refine_diff_density_rms         0.107

####################################################################### 
# 
# 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_Ni5
_database_code_depnum_ccdc_archive 'CCDC 2370250'
loop_
_audit_author_name
_audit_author_address
'Ganesan Mani'
;Indian Institute of Technology Kharagpur
India
;
_audit_update_record             
;
2024-07-12 deposited with the CCDC.	2024-08-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C70 H70 Ni5 S10'
_chemical_formula_weight         1525.41

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'
S S 0.1246 0.1234 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.0792(6)
_cell_length_b                   12.2511(5)
_cell_length_c                   33.0819(12)
_cell_angle_alpha                90
_cell_angle_beta                 93.3490(10)
_cell_angle_gamma                90
_cell_volume                     6910.2(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    256724
_cell_measurement_theta_min      2.047
_cell_measurement_theta_max      27.105

_exptl_crystal_description       needle
_exptl_crystal_colour            dark-brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_F_000             3160
_exptl_transmission_factor_min   0.6753
_exptl_transmission_factor_max   0.7455
_exptl_crystal_size_max          0.192
_exptl_crystal_size_mid          0.103
_exptl_crystal_size_min          0.067
_exptl_absorpt_coefficient_mu    1.680
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Fine focused sealed tube'
_diffrn_measurement_device_type  'D8 QUEST'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            256724
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_av_R_equivalents  0.0772
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_theta_min         2.047
_diffrn_reflns_theta_max         27.105
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             15238
_reflns_number_gt                12708
_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.
 
 _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    SHELXT
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ortep
_computing_publication_material  ciftab
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0227P)²+5.6851P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15238
_refine_ls_number_parameters     766
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0270
_refine_ls_wR_factor_ref         0.0609
_refine_ls_wR_factor_gt          0.0566
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.017
_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
C1 C 0.49090(12) 0.16308(17) 0.39538(7) 0.0254(5) Uani 1 1 d . . . . .
H1A H 0.542067 0.192265 0.387808 0.030 Uiso 1 1 calc R U . . .
H1B H 0.491800 0.158266 0.425280 0.030 Uiso 1 1 calc R U . . .
C2 C 0.47823(11) 0.05162(16) 0.37733(6) 0.0196(4) Uani 1 1 d . . . . .
C3 C 0.43598(13) -0.02718(19) 0.39685(7) 0.0300(5) Uani 1 1 d . . . . .
H3 H 0.414681 -0.010690 0.422030 0.036 Uiso 1 1 calc R U . . .
C4 C 0.42461(14) -0.1300(2) 0.37985(9) 0.0415(6) Uani 1 1 d . . . . .
H4 H 0.396078 -0.183754 0.393542 0.050 Uiso 1 1 calc R U . . .
C5 C 0.45476(15) -0.15418(19) 0.34300(9) 0.0418(6) Uani 1 1 d . . . . .
H5 H 0.446910 -0.224442 0.331305 0.050 Uiso 1 1 calc R U . . .
C6 C 0.49596(16) -0.07649(19) 0.32346(7) 0.0367(6) Uani 1 1 d . . . . .
H6 H 0.516257 -0.092876 0.298025 0.044 Uiso 1 1 calc R U . . .
C7 C 0.50829(13) 0.02558(17) 0.34041(6) 0.0261(5) Uani 1 1 d . . . . .
H7 H 0.537589 0.078456 0.326690 0.031 Uiso 1 1 calc R U . . .
C8 C 0.32940(13) 0.33993(16) 0.50377(6) 0.0227(4) Uani 1 1 d . . . . .
H8A H 0.362501 0.396347 0.517728 0.027 Uiso 1 1 calc R U . . .
H8B H 0.279676 0.374859 0.493808 0.027 Uiso 1 1 calc R U . . .
C9 C 0.31203(12) 0.25077(16) 0.53335(6) 0.0209(4) Uani 1 1 d . . . . .
C10 C 0.23642(13) 0.21296(18) 0.53691(6) 0.0279(5) Uani 1 1 d . . . . .
H10 H 0.194653 0.242645 0.520145 0.033 Uiso 1 1 calc R U . . .
C11 C 0.22089(14) 0.1318(2) 0.56484(7) 0.0343(5) Uani 1 1 d . . . . .
H11 H 0.168844 0.105844 0.566874 0.041 Uiso 1 1 calc R U . . .
C12 C 0.28112(15) 0.08912(19) 0.58952(7) 0.0346(6) Uani 1 1 d . . . . .
H12 H 0.270529 0.034036 0.608659 0.041 Uiso 1 1 calc R U . . .
C13 C 0.35709(14) 0.12649(18) 0.58643(7) 0.0308(5) Uani 1 1 d . . . . .
H13 H 0.398519 0.097355 0.603565 0.037 Uiso 1 1 calc R U . . .
C14 C 0.37261(13) 0.20616(17) 0.55843(6) 0.0247(4) Uani 1 1 d . . . . .
H14 H 0.424900 0.230870 0.556198 0.030 Uiso 1 1 calc R U . . .
C15 C 0.54833(12) 0.56318(17) 0.37882(7) 0.0240(4) Uani 1 1 d . . . . .
H15A H 0.558791 0.624949 0.360609 0.029 Uiso 1 1 calc R U . . .
H15B H 0.545041 0.592124 0.406610 0.029 Uiso 1 1 calc R U . . .
C16 C 0.61359(11) 0.48126(17) 0.37798(6) 0.0218(4) Uani 1 1 d . . . . .
C17 C 0.62017(12) 0.39751(18) 0.40655(6) 0.0251(5) Uani 1 1 d . . . . .
H17 H 0.583981 0.394108 0.427257 0.030 Uiso 1 1 calc R U . . .
C18 C 0.67830(13) 0.3195(2) 0.40530(7) 0.0317(5) Uani 1 1 d . . . . .
H18 H 0.682092 0.263266 0.425086 0.038 Uiso 1 1 calc R U . . .
C19 C 0.73097(14) 0.3235(2) 0.37516(8) 0.0378(6) Uani 1 1 d . . . . .
H19 H 0.770870 0.269673 0.374131 0.045 Uiso 1 1 calc R U . . .
C20 C 0.72560(14) 0.4057(2) 0.34652(8) 0.0397(6) Uani 1 1 d . . . . .
H20 H 0.761737 0.408061 0.325768 0.048 Uiso 1 1 calc R U . . .
C21 C 0.66752(13) 0.4849(2) 0.34796(7) 0.0313(5) Uani 1 1 d . . . . .
H21 H 0.664573 0.541719 0.328393 0.038 Uiso 1 1 calc R U . . .
C22 C 0.34290(12) 0.60181(16) 0.48004(6) 0.0201(4) Uani 1 1 d . . . . .
H22A H 0.289346 0.575373 0.472253 0.024 Uiso 1 1 calc R U . . .
H22B H 0.361361 0.564449 0.505363 0.024 Uiso 1 1 calc R U . . .
C23 C 0.34133(12) 0.72306(16) 0.48683(5) 0.0178(4) Uani 1 1 d . . . . .
C24 C 0.41035(12) 0.77975(17) 0.49745(6) 0.0226(4) Uani 1 1 d . . . . .
H24 H 0.458676 0.741345 0.500285 0.027 Uiso 1 1 calc R U . . .
C25 C 0.40914(14) 0.89147(18) 0.50390(6) 0.0281(5) Uani 1 1 d . . . . .
H25 H 0.456574 0.928864 0.511264 0.034 Uiso 1 1 calc R U . . .
C26 C 0.33931(14) 0.94914(17) 0.49969(6) 0.0293(5) Uani 1 1 d . . . . .
H26 H 0.338725 1.025918 0.503684 0.035 Uiso 1 1 calc R U . . .
C27 C 0.27035(14) 0.89328(18) 0.48959(6) 0.0282(5) Uani 1 1 d . . . . .
H27 H 0.222079 0.931888 0.486945 0.034 Uiso 1 1 calc R U . . .
C28 C 0.27139(12) 0.78113(17) 0.48329(6) 0.0226(4) Uani 1 1 d . . . . .
H28 H 0.223706 0.743725 0.476489 0.027 Uiso 1 1 calc R U . . .
C29 C 0.34587(12) 0.54129(17) 0.27712(6) 0.0209(4) Uani 1 1 d . . . . .
H29A H 0.371368 0.474364 0.288307 0.025 Uiso 1 1 calc R U . . .
H29B H 0.305877 0.519577 0.255758 0.025 Uiso 1 1 calc R U . . .
C30 C 0.40602(12) 0.61416(16) 0.25949(6) 0.0209(4) Uani 1 1 d . . . . .
C31 C 0.48595(12) 0.59429(18) 0.26643(6) 0.0233(4) Uani 1 1 d . . . . .
H31 H 0.502982 0.532446 0.281878 0.028 Uiso 1 1 calc R U . . .
C32 C 0.54126(13) 0.66419(19) 0.25095(6) 0.0300(5) Uani 1 1 d . . . . .
H32 H 0.595656 0.650164 0.256031 0.036 Uiso 1 1 calc R U . . .
C33 C 0.51692(14) 0.75377(19) 0.22824(7) 0.0320(5) Uani 1 1 d . . . . .
H33 H 0.554603 0.801560 0.217790 0.038 Uiso 1 1 calc R U . . .
C34 C 0.43794(15) 0.77400(18) 0.22070(7) 0.0326(5) Uani 1 1 d . . . . .
H34 H 0.421374 0.835309 0.204826 0.039 Uiso 1 1 calc R U . . .
C35 C 0.38265(13) 0.70506(17) 0.23622(6) 0.0268(5) Uani 1 1 d . . . . .
H35 H 0.328384 0.719762 0.230999 0.032 Uiso 1 1 calc R U . . .
C36 C 0.21880(12) 0.78811(16) 0.37541(6) 0.0222(4) Uani 1 1 d . . . . .
H36A H 0.244105 0.841655 0.394399 0.027 Uiso 1 1 calc R U . . .
H36B H 0.242026 0.796519 0.348858 0.027 Uiso 1 1 calc R U . . .
C37 C 0.13212(12) 0.81004(16) 0.37086(6) 0.0225(4) Uani 1 1 d . . . . .
C38 C 0.09222(13) 0.8508(2) 0.40283(7) 0.0350(6) Uani 1 1 d . . . . .
H38 H 0.119935 0.864233 0.428077 0.042 Uiso 1 1 calc R U . . .
C39 C 0.01244(15) 0.8722(2) 0.39860(8) 0.0441(7) Uani 1 1 d . . . . .
H39 H -0.013931 0.900547 0.420815 0.053 Uiso 1 1 calc R U . . .
C40 C -0.02857(14) 0.8526(2) 0.36235(8) 0.0409(6) Uani 1 1 d . . . . .
H40 H -0.083229 0.867202 0.359437 0.049 Uiso 1 1 calc R U . . .
C41 C 0.01010(15) 0.8115(2) 0.33028(8) 0.0411(6) Uani 1 1 d . . . . .
H41 H -0.018031 0.797394 0.305204 0.049 Uiso 1 1 calc R U . . .
C42 C 0.08997(14) 0.7907(2) 0.33447(7) 0.0330(5) Uani 1 1 d . . . . .
H42 H 0.116153 0.762789 0.312115 0.040 Uiso 1 1 calc R U . . .
C43 C 0.08389(13) 0.50071(19) 0.42397(6) 0.0270(5) Uani 1 1 d . . . . .
H43A H 0.109880 0.450114 0.443860 0.032 Uiso 1 1 calc R U . . .
H43B H 0.106275 0.574454 0.428728 0.032 Uiso 1 1 calc R U . . .
C44 C -0.00226(13) 0.50310(19) 0.42958(7) 0.0305(5) Uani 1 1 d . . . . .
C45 C -0.04904(18) 0.5808(3) 0.40916(9) 0.0599(9) Uani 1 1 d . . . . .
H45 H -0.024614 0.629110 0.391305 0.072 Uiso 1 1 calc R U . . .
C46 C -0.1275(2) 0.5920(4) 0.41312(12) 0.0869(14) Uani 1 1 d . . . . .
H46 H -0.156418 0.648426 0.399381 0.104 Uiso 1 1 calc R U . . .
C47 C -0.1624(2) 0.5217(4) 0.43677(14) 0.0798(13) Uani 1 1 d . . . . .
H47 H -0.217505 0.527462 0.438879 0.096 Uiso 1 1 calc R U . . .
C48 C -0.1225(2) 0.4407(3) 0.45841(13) 0.0843(14) Uani 1 1 d . . . . .
H48 H -0.149289 0.391980 0.475167 0.101 Uiso 1 1 calc R U . . .
C49 C -0.0371(2) 0.4321(3) 0.45478(11) 0.0663(10) Uani 1 1 d . . . . .
H49 H -0.007188 0.378501 0.469575 0.080 Uiso 1 1 calc R U . . .
C50 C 0.10777(12) 0.39316(18) 0.27552(6) 0.0261(5) Uani 1 1 d . . . . .
H50A H 0.100356 0.325434 0.259422 0.031 Uiso 1 1 calc R U . . .
H50B H 0.062118 0.401898 0.292351 0.031 Uiso 1 1 calc R U . . .
C51 C 0.11320(13) 0.48965(19) 0.24761(6) 0.0266(5) Uani 1 1 d . . . . .
C52 C 0.07125(15) 0.5836(2) 0.25451(7) 0.0373(6) Uani 1 1 d . . . . .
H52 H 0.037195 0.585765 0.276200 0.045 Uiso 1 1 calc R U . . .
C53 C 0.07828(18) 0.6750(2) 0.23014(8) 0.0461(7) Uani 1 1 d . . . . .
H53 H 0.048250 0.738503 0.234867 0.055 Uiso 1 1 calc R U . . .
C54 C 0.12864(17) 0.6737(2) 0.19914(8) 0.0445(7) Uani 1 1 d . . . . .
H54 H 0.134247 0.736723 0.182824 0.053 Uiso 1 1 calc R U . . .
C55 C 0.17105(16) 0.5803(2) 0.19186(7) 0.0415(6) Uani 1 1 d . . . . .
H55 H 0.206019 0.579092 0.170567 0.050 Uiso 1 1 calc R U . . .
C56 C 0.16251(14) 0.4883(2) 0.21568(7) 0.0318(5) Uani 1 1 d . . . . .
H56 H 0.190680 0.423662 0.210077 0.038 Uiso 1 1 calc R U . . .
C57 C 0.14256(12) 0.12753(17) 0.43910(7) 0.0272(5) Uani 1 1 d . . . . .
H57A H 0.153861 0.077843 0.416572 0.033 Uiso 1 1 calc R U . . .
H57B H 0.165668 0.095211 0.464506 0.033 Uiso 1 1 calc R U . . .
C58 C 0.05531(12) 0.13707(17) 0.44174(6) 0.0247(5) Uani 1 1 d . . . . .
C59 C 0.02216(16) 0.1327(3) 0.47809(8) 0.0640(10) Uani 1 1 d . . . . .
H59 H 0.054656 0.126266 0.502276 0.077 Uiso 1 1 calc R U . . .
C60 C -0.05904(17) 0.1375(4) 0.48022(9) 0.0807(14) Uani 1 1 d . . . . .
H60 H -0.081176 0.134192 0.505881 0.097 Uiso 1 1 calc R U . . .
C61 C -0.10697(14) 0.1470(2) 0.44620(8) 0.0421(6) Uani 1 1 d . . . . .
H61 H -0.162322 0.148960 0.447725 0.051 Uiso 1 1 calc R U . . .
C62 C -0.07399(15) 0.1535(3) 0.40999(8) 0.0450(7) Uani 1 1 d . . . . .
H62 H -0.106632 0.161571 0.385921 0.054 Uiso 1 1 calc R U . . .
C63 C 0.00651(15) 0.1486(2) 0.40759(7) 0.0433(7) Uani 1 1 d . . . . .
H63 H 0.028339 0.153362 0.381883 0.052 Uiso 1 1 calc R U . . .
C64 C 0.28710(12) 0.14241(18) 0.31116(6) 0.0248(5) Uani 1 1 d . . . . .
H64A H 0.312702 0.212935 0.305659 0.030 Uiso 1 1 calc R U . . .
H64B H 0.328516 0.086029 0.314425 0.030 Uiso 1 1 calc R U . . .
C65 C 0.23156(13) 0.11294(19) 0.27576(7) 0.0279(5) Uani 1 1 d . . . . .
C66 C 0.23087(14) 0.1736(2) 0.24024(7) 0.0348(6) Uani 1 1 d . . . . .
H66 H 0.264692 0.234899 0.238750 0.042 Uiso 1 1 calc R U . . .
C67 C 0.18148(16) 0.1463(2) 0.20681(8) 0.0451(7) Uani 1 1 d . . . . .
H67 H 0.182351 0.187939 0.182621 0.054 Uiso 1 1 calc R U . . .
C68 C 0.13164(17) 0.0591(3) 0.20884(9) 0.0535(8) Uani 1 1 d . . . . .
H68 H 0.097491 0.040616 0.186181 0.064 Uiso 1 1 calc R U . . .
C69 C 0.13120(18) -0.0014(3) 0.24376(9) 0.0571(8) Uani 1 1 d . . . . .
H69 H 0.096761 -0.062026 0.245173 0.068 Uiso 1 1 calc R U . . .
C70 C 0.18082(16) 0.0255(2) 0.27703(8) 0.0443(6) Uani 1 1 d . . . . .
H70 H 0.179827 -0.017010 0.301022 0.053 Uiso 1 1 calc R U . . .
S1 S 0.41188(3) 0.25514(4) 0.37695(2) 0.01796(10) Uani 1 1 d . . . . .
S2 S 0.38022(3) 0.28587(4) 0.46054(2) 0.01832(10) Uani 1 1 d . . . . .
S3 S 0.45486(3) 0.49681(4) 0.36221(2) 0.01731(10) Uani 1 1 d . . . . .
S4 S 0.40886(3) 0.56998(4) 0.43970(2) 0.01750(10) Uani 1 1 d . . . . .
S5 S 0.29915(3) 0.61591(4) 0.31742(2) 0.01751(10) Uani 1 1 d . . . . .
S6 S 0.23697(3) 0.64841(4) 0.39475(2) 0.01778(10) Uani 1 1 d . . . . .
S7 S 0.19858(3) 0.38333(4) 0.30835(2) 0.01951(10) Uani 1 1 d . . . . .
S8 S 0.10213(3) 0.45565(4) 0.37221(2) 0.02070(10) Uani 1 1 d . . . . .
S9 S 0.23573(3) 0.15317(4) 0.35824(2) 0.02126(11) Uani 1 1 d . . . . .
S10 S 0.18852(3) 0.26064(4) 0.43079(2) 0.02129(11) Uani 1 1 d . . . . .
Ni1 Ni 0.30547(2) 0.22800(2) 0.40882(2) 0.01764(6) Uani 1 1 d . . . . .
Ni2 Ni 0.41552(2) 0.40327(2) 0.41462(2) 0.01526(5) Uani 1 1 d . . . . .
Ni3 Ni 0.35426(2) 0.59471(2) 0.37861(2) 0.01552(6) Uani 1 1 d . . . . .
Ni4 Ni 0.20504(2) 0.53025(2) 0.34638(2) 0.01632(6) Uani 1 1 d . . . . .
Ni5 Ni 0.17376(2) 0.30771(2) 0.36642(2) 0.01837(6) Uani 1 1 d . . . . .


_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
C1 C2 1.501(3) . ?
C1 S1 1.835(2) . ?
C2 C3 1.387(3) . ?
C2 C7 1.390(3) . ?
C3 C4 1.388(3) . ?
C4 C5 1.383(4) . ?
C5 C6 1.368(4) . ?
C6 C7 1.382(3) . ?
C8 C9 1.508(3) . ?
C8 S2 1.839(2) . ?
C9 C10 1.383(3) . ?
C9 C14 1.399(3) . ?
C10 C11 1.394(3) . ?
C11 C12 1.378(3) . ?
C12 C13 1.385(3) . ?
C13 C14 1.382(3) . ?
C15 C16 1.501(3) . ?
C15 S3 1.846(2) . ?
C16 C21 1.394(3) . ?
C16 C17 1.395(3) . ?
C17 C18 1.380(3) . ?
C18 C19 1.382(3) . ?
C19 C20 1.382(4) . ?
C20 C21 1.391(3) . ?
C22 C23 1.503(3) . ?
C22 S4 1.8378(19) . ?
C23 C28 1.389(3) . ?
C23 C24 1.395(3) . ?
C24 C25 1.386(3) . ?
C25 C26 1.386(3) . ?
C26 C27 1.386(3) . ?
C27 C28 1.390(3) . ?
C29 C30 1.504(3) . ?
C29 S5 1.8369(19) . ?
C30 C31 1.393(3) . ?
C30 C35 1.399(3) . ?
C31 C32 1.394(3) . ?
C32 C33 1.380(3) . ?
C33 C34 1.380(3) . ?
C34 C35 1.388(3) . ?
C36 C37 1.504(3) . ?
C36 S6 1.847(2) . ?
C37 C38 1.384(3) . ?
C37 C42 1.386(3) . ?
C38 C39 1.387(3) . ?
C39 C40 1.374(4) . ?
C40 C41 1.377(4) . ?
C41 C42 1.387(3) . ?
C43 C44 1.494(3) . ?
C43 S8 1.843(2) . ?
C44 C49 1.366(4) . ?
C44 C45 1.392(4) . ?
C45 C46 1.361(4) . ?
C46 C47 1.328(6) . ?
C47 C48 1.380(6) . ?
C48 C49 1.474(5) . ?
C50 C51 1.506(3) . ?
C50 S7 1.845(2) . ?
C51 C52 1.382(3) . ?
C51 C56 1.389(3) . ?
C52 C53 1.389(4) . ?
C53 C54 1.376(4) . ?
C54 C55 1.383(4) . ?
C55 C56 1.388(3) . ?
C57 C58 1.502(3) . ?
C57 S10 1.837(2) . ?
C58 C59 1.360(3) . ?
C58 C63 1.372(3) . ?
C59 C60 1.394(4) . ?
C60 C61 1.358(4) . ?
C61 C62 1.355(4) . ?
C62 C63 1.383(3) . ?
C64 C65 1.507(3) . ?
C64 S9 1.837(2) . ?
C65 C70 1.381(3) . ?
C65 C66 1.390(3) . ?
C66 C67 1.392(3) . ?
C67 C68 1.370(4) . ?
C68 C69 1.373(4) . ?
C69 C70 1.389(4) . ?
S1 Ni1 2.1793(5) . ?
S1 Ni2 2.2004(5) . ?
S2 Ni1 2.1920(6) . ?
S2 Ni2 2.2015(5) . ?
S3 Ni3 2.1894(5) . ?
S3 Ni2 2.2153(5) . ?
S4 Ni3 2.1966(5) . ?
S4 Ni2 2.2098(5) . ?
S5 Ni4 2.1869(5) . ?
S5 Ni3 2.1974(5) . ?
S6 Ni4 2.2025(5) . ?
S6 Ni3 2.2035(5) . ?
S7 Ni4 2.1953(5) . ?
S7 Ni5 2.1963(5) . ?
S8 Ni4 2.1977(5) . ?
S8 Ni5 2.2012(6) . ?
S9 Ni5 2.1935(6) . ?
S9 Ni1 2.1968(6) . ?
S10 Ni1 2.2017(5) . ?
S10 Ni5 2.2065(6) . ?
Ni1 Ni5 2.7592(4) . ?
Ni1 Ni2 2.8528(4) . ?
Ni2 Ni3 2.8051(4) . ?
Ni3 Ni4 2.8174(4) . ?
Ni4 Ni5 2.8634(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 S1 109.92(14) . . ?
C3 C2 C7 118.6(2) . . ?
C3 C2 C1 120.99(19) . . ?
C7 C2 C1 120.43(19) . . ?
C2 C3 C4 120.5(2) . . ?
C5 C4 C3 120.1(2) . . ?
C6 C5 C4 119.7(2) . . ?
C5 C6 C7 120.6(2) . . ?
C6 C7 C2 120.6(2) . . ?
C9 C8 S2 111.32(14) . . ?
C10 C9 C14 118.70(19) . . ?
C10 C9 C8 121.20(19) . . ?
C14 C9 C8 120.09(19) . . ?
C9 C10 C11 120.7(2) . . ?
C12 C11 C10 119.9(2) . . ?
C11 C12 C13 120.1(2) . . ?
C14 C13 C12 120.0(2) . . ?
C13 C14 C9 120.6(2) . . ?
C16 C15 S3 109.27(14) . . ?
C21 C16 C17 118.4(2) . . ?
C21 C16 C15 120.9(2) . . ?
C17 C16 C15 120.64(18) . . ?
C18 C17 C16 121.2(2) . . ?
C17 C18 C19 119.8(2) . . ?
C20 C19 C18 120.0(2) . . ?
C19 C20 C21 120.3(2) . . ?
C20 C21 C16 120.3(2) . . ?
C23 C22 S4 109.59(13) . . ?
C28 C23 C24 118.41(19) . . ?
C28 C23 C22 121.08(19) . . ?
C24 C23 C22 120.50(18) . . ?
C25 C24 C23 120.7(2) . . ?
C24 C25 C26 120.6(2) . . ?
C27 C26 C25 119.1(2) . . ?
C26 C27 C28 120.4(2) . . ?
C23 C28 C27 120.8(2) . . ?
C30 C29 S5 108.75(14) . . ?
C31 C30 C35 118.39(19) . . ?
C31 C30 C29 121.16(19) . . ?
C35 C30 C29 120.44(19) . . ?
C30 C31 C32 120.7(2) . . ?
C33 C32 C31 119.9(2) . . ?
C34 C33 C32 120.1(2) . . ?
C33 C34 C35 120.2(2) . . ?
C34 C35 C30 120.7(2) . . ?
C37 C36 S6 110.17(14) . . ?
C38 C37 C42 118.1(2) . . ?
C38 C37 C36 120.91(19) . . ?
C42 C37 C36 120.97(19) . . ?
C37 C38 C39 121.0(2) . . ?
C40 C39 C38 120.2(2) . . ?
C39 C40 C41 119.6(2) . . ?
C40 C41 C42 120.2(2) . . ?
C37 C42 C41 120.9(2) . . ?
C44 C43 S8 110.02(15) . . ?
C49 C44 C45 118.2(3) . . ?
C49 C44 C43 122.1(3) . . ?
C45 C44 C43 119.7(2) . . ?
C46 C45 C44 124.3(4) . . ?
C47 C46 C45 118.0(4) . . ?
C46 C47 C48 123.1(4) . . ?
C47 C48 C49 118.1(3) . . ?
C44 C49 C48 118.2(4) . . ?
C51 C50 S7 109.41(14) . . ?
C52 C51 C56 118.6(2) . . ?
C52 C51 C50 120.1(2) . . ?
C56 C51 C50 121.2(2) . . ?
C51 C52 C53 120.8(2) . . ?
C54 C53 C52 120.2(2) . . ?
C53 C54 C55 119.7(2) . . ?
C54 C55 C56 120.0(2) . . ?
C55 C56 C51 120.7(2) . . ?
C58 C57 S10 111.93(15) . . ?
C59 C58 C63 117.9(2) . . ?
C59 C58 C57 120.9(2) . . ?
C63 C58 C57 121.1(2) . . ?
C58 C59 C60 120.7(3) . . ?
C61 C60 C59 121.0(3) . . ?
C62 C61 C60 118.4(2) . . ?
C61 C62 C63 120.9(2) . . ?
C58 C63 C62 121.0(2) . . ?
C65 C64 S9 111.47(15) . . ?
C70 C65 C66 117.8(2) . . ?
C70 C65 C64 122.0(2) . . ?
C66 C65 C64 120.2(2) . . ?
C65 C66 C67 121.2(3) . . ?
C68 C67 C66 119.9(3) . . ?
C67 C68 C69 119.8(3) . . ?
C68 C69 C70 120.4(3) . . ?
C65 C70 C69 121.0(3) . . ?
C1 S1 Ni1 111.30(8) . . ?
C1 S1 Ni2 108.83(7) . . ?
Ni1 S1 Ni2 81.287(18) . . ?
C8 S2 Ni1 116.33(7) . . ?
C8 S2 Ni2 117.51(7) . . ?
Ni1 S2 Ni2 80.980(19) . . ?
C15 S3 Ni3 111.25(7) . . ?
C15 S3 Ni2 106.94(7) . . ?
Ni3 S3 Ni2 79.112(17) . . ?
C22 S4 Ni3 113.17(7) . . ?
C22 S4 Ni2 121.05(7) . . ?
Ni3 S4 Ni2 79.078(18) . . ?
C29 S5 Ni4 116.15(7) . . ?
C29 S5 Ni3 115.41(7) . . ?
Ni4 S5 Ni3 79.975(18) . . ?
C36 S6 Ni4 109.14(7) . . ?
C36 S6 Ni3 109.23(7) . . ?
Ni4 S6 Ni3 79.502(18) . . ?
C50 S7 Ni4 107.23(7) . . ?
C50 S7 Ni5 110.11(7) . . ?
Ni4 S7 Ni5 81.387(19) . . ?
C43 S8 Ni4 114.77(7) . . ?
C43 S8 Ni5 116.90(8) . . ?
Ni4 S8 Ni5 81.225(19) . . ?
C64 S9 Ni5 115.12(8) . . ?
C64 S9 Ni1 114.29(7) . . ?
Ni5 S9 Ni1 77.874(19) . . ?
C57 S10 Ni1 106.97(7) . . ?
C57 S10 Ni5 110.52(8) . . ?
Ni1 S10 Ni5 77.499(18) . . ?
S1 Ni1 S2 82.19(2) . . ?
S1 Ni1 S9 97.21(2) . . ?
S2 Ni1 S9 174.07(2) . . ?
S1 Ni1 S10 158.48(2) . . ?
S2 Ni1 S10 100.48(2) . . ?
S9 Ni1 S10 82.26(2) . . ?
S1 Ni1 Ni5 112.222(17) . . ?
S2 Ni1 Ni5 134.647(17) . . ?
S9 Ni1 Ni5 51.010(15) . . ?
S10 Ni1 Ni5 51.328(15) . . ?
S1 Ni1 Ni2 49.678(14) . . ?
S2 Ni1 Ni2 49.656(14) . . ?
S9 Ni1 Ni2 133.715(17) . . ?
S10 Ni1 Ni2 116.611(17) . . ?
Ni5 Ni1 Ni2 106.388(11) . . ?
S1 Ni2 S2 81.50(2) . . ?
S1 Ni2 S4 167.04(2) . . ?
S2 Ni2 S4 108.82(2) . . ?
S1 Ni2 S3 89.03(2) . . ?
S2 Ni2 S3 170.35(2) . . ?
S4 Ni2 S3 80.812(19) . . ?
S1 Ni2 Ni3 116.843(17) . . ?
S2 Ni2 Ni3 136.797(17) . . ?
S4 Ni2 Ni3 50.254(14) . . ?
S3 Ni2 Ni3 50.036(14) . . ?
S1 Ni2 Ni1 49.035(14) . . ?
S2 Ni2 Ni1 49.365(15) . . ?
S4 Ni2 Ni1 132.282(17) . . ?
S3 Ni2 Ni1 124.436(17) . . ?
Ni3 Ni2 Ni1 111.892(11) . . ?
S3 Ni3 S4 81.684(19) . . ?
S3 Ni3 S5 97.85(2) . . ?
S4 Ni3 S5 178.85(2) . . ?
S3 Ni3 S6 163.99(2) . . ?
S4 Ni3 S6 99.28(2) . . ?
S5 Ni3 S6 80.874(19) . . ?
S3 Ni3 Ni2 50.852(14) . . ?
S4 Ni3 Ni2 50.669(14) . . ?
S5 Ni3 Ni2 128.253(17) . . ?
S6 Ni3 Ni2 117.934(16) . . ?
S3 Ni3 Ni4 117.275(17) . . ?
S4 Ni3 Ni4 129.455(17) . . ?
S5 Ni3 Ni4 49.850(14) . . ?
S6 Ni3 Ni4 50.233(14) . . ?
Ni2 Ni3 Ni4 103.477(11) . . ?
S5 Ni4 S7 98.97(2) . . ?
S5 Ni4 S8 174.17(2) . . ?
S7 Ni4 S8 82.37(2) . . ?
S5 Ni4 S6 81.13(2) . . ?
S7 Ni4 S6 163.20(2) . . ?
S8 Ni4 S6 99.24(2) . . ?
S5 Ni4 Ni3 50.175(15) . . ?
S7 Ni4 Ni3 117.437(17) . . ?
S8 Ni4 Ni3 134.088(18) . . ?
S6 Ni4 Ni3 50.265(14) . . ?
S5 Ni4 Ni5 135.246(17) . . ?
S7 Ni4 Ni5 49.322(15) . . ?
S8 Ni4 Ni5 49.441(15) . . ?
S6 Ni4 Ni5 119.947(17) . . ?
Ni3 Ni4 Ni5 110.864(11) . . ?
S9 Ni5 S7 97.87(2) . . ?
S9 Ni5 S8 174.89(2) . . ?
S7 Ni5 S8 82.27(2) . . ?
S9 Ni5 S10 82.22(2) . . ?
S7 Ni5 S10 159.63(2) . . ?
S8 Ni5 S10 99.44(2) . . ?
S9 Ni5 Ni1 51.116(15) . . ?
S7 Ni5 Ni1 113.622(17) . . ?
S8 Ni5 Ni1 133.468(18) . . ?
S10 Ni5 Ni1 51.173(15) . . ?
S9 Ni5 Ni4 134.056(18) . . ?
S7 Ni5 Ni4 49.291(14) . . ?
S8 Ni5 Ni4 49.335(15) . . ?
S10 Ni5 Ni4 117.383(17) . . ?
Ni1 Ni5 Ni4 107.284(11) . . ?

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
Ni1 S2 S1 Ni2 118.79(2) . . . . ?
Ni2 S4 S3 Ni3 114.04(2) . . . . ?
Ni3 S6 S5 Ni4 114.92(2) . . . . ?
Ni5 S10 S9 Ni1 112.73(2) . . . . ?

_refine_diff_density_max         1.088
_refine_diff_density_min         -0.501
_refine_diff_density_rms         0.065

####################################################################### 
# 
# 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_Ni6
_database_code_depnum_ccdc_archive 'CCDC 2370251'
loop_
_audit_author_name
_audit_author_address
'Ganesan Mani'
;Indian Institute of Technology Kharagpur
India
;
_audit_update_record             
;
2024-07-12 deposited with the CCDC.	2024-08-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C84 H84 Ni6 S12'
_chemical_formula_weight         1830.49

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'
Ni Ni 0.3393 1.1124 '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      tetragonal
_space_group_IT_number           114
_space_group_name_H-M_alt        'P -4 21 c'
_space_group_name_Hall           'P -4 2n'

_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'
'y, -x, -z'
'-x, -y, z'
'-y, x, -z'
'x+1/2, -y+1/2, -z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'y+1/2, x+1/2, z+1/2'

_cell_length_a                   18.8191(8)
_cell_length_b                   18.8191(8)
_cell_length_c                   23.116(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8186.7(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    216649
_cell_measurement_theta_min      2.068
_cell_measurement_theta_max      25.329

_exptl_crystal_description       needle
_exptl_crystal_colour            dark-brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_F_000             3792
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.279
_exptl_crystal_size_mid          0.153
_exptl_crystal_size_min          0.107
_exptl_absorpt_coefficient_mu    1.701
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4920
_exptl_absorpt_correction_T_max  0.6048
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Fine focused sealed tube'
_diffrn_measurement_device_type  'D8 QUEST'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            216649
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_av_R_equivalents  0.1124
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.068
_diffrn_reflns_theta_max         25.329
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7478
_reflns_number_gt                6994
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.831
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ortep
_computing_publication_material  ciftab
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0201P)²+2.4514P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.006(11)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         7478
_refine_ls_number_parameters     462
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0270
_refine_ls_R_factor_gt           0.0225
_refine_ls_wR_factor_ref         0.0541
_refine_ls_wR_factor_gt          0.0516
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.089
_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
C1 C 0.34393(18) -0.08156(18) 0.50236(16) 0.0255(8) Uani 1 1 d . . . . .
H8A H 0.361175 -0.122154 0.479026 0.031 Uiso 1 1 calc R U . . .
H8B H 0.358952 -0.089334 0.542915 0.031 Uiso 1 1 calc R U . . .
C2 C 0.26340(18) -0.07883(18) 0.49958(15) 0.0232(8) Uani 1 1 d . . . . .
C3 C 0.22881(19) -0.0534(2) 0.45082(16) 0.0294(8) Uani 1 1 d . . . . .
H10 H 0.255804 -0.033531 0.420073 0.035 Uiso 1 1 calc R U . . .
C4 C 0.1556(2) -0.0564(2) 0.44630(17) 0.0330(9) Uani 1 1 d . . . . .
H11 H 0.132656 -0.038948 0.412558 0.040 Uiso 1 1 calc R U . . .
C5 C 0.1158(2) -0.0848(2) 0.49070(17) 0.0322(9) Uani 1 1 d . . . . .
H12 H 0.065576 -0.087589 0.487442 0.039 Uiso 1 1 calc R U . . .
C6 C 0.1493(2) -0.1092(2) 0.53979(17) 0.0338(9) Uani 1 1 d . . . . .
H13 H 0.121946 -0.128569 0.570560 0.041 Uiso 1 1 calc R U . . .
C7 C 0.2228(2) -0.1057(2) 0.54454(17) 0.0306(9) Uani 1 1 d . . . . .
H14 H 0.245453 -0.121846 0.578854 0.037 Uiso 1 1 calc R U . . .
C8 C 0.4367(2) 0.14539(19) 0.41603(15) 0.0270(8) Uani 1 1 d . . . . .
H1A H 0.471728 0.155012 0.385031 0.032 Uiso 1 1 calc R U . . .
H1B H 0.405422 0.106408 0.402726 0.032 Uiso 1 1 calc R U . . .
C9 C 0.39253(19) 0.21117(18) 0.42602(15) 0.0240(8) Uani 1 1 d . . . . .
C10 C 0.4143(2) 0.27739(19) 0.40609(15) 0.0294(9) Uani 1 1 d . . . . .
H3 H 0.458259 0.281758 0.386209 0.035 Uiso 1 1 calc R U . . .
C11 C 0.3725(2) 0.3372(2) 0.41494(18) 0.0373(10) Uani 1 1 d . . . . .
H4 H 0.387667 0.382184 0.400916 0.045 Uiso 1 1 calc R U . . .
C12 C 0.3086(2) 0.3312(2) 0.44424(18) 0.0397(10) Uani 1 1 d . . . . .
H5 H 0.279893 0.371980 0.450372 0.048 Uiso 1 1 calc R U . . .
C13 C 0.2868(2) 0.2660(2) 0.46448(18) 0.0389(10) Uani 1 1 d . . . . .
H6 H 0.243295 0.262043 0.485078 0.047 Uiso 1 1 calc R U . . .
C14 C 0.3277(2) 0.2063(2) 0.45501(16) 0.0314(9) Uani 1 1 d . . . . .
H7 H 0.311607 0.161371 0.468399 0.038 Uiso 1 1 calc R U . . .
C15 C 0.24850(16) 0.09199(18) 0.60233(16) 0.0271(7) Uani 1 1 d . . . . .
H15A H 0.262342 0.142192 0.596284 0.033 Uiso 1 1 calc R U . . .
H15B H 0.220043 0.076625 0.568553 0.033 Uiso 1 1 calc R U . . .
C16 C 0.20432(18) 0.08615(19) 0.65614(15) 0.0253(8) Uani 1 1 d . . . . .
C17 C 0.2205(2) 0.1271(2) 0.70465(17) 0.0313(9) Uani 1 1 d . . . . .
H21 H 0.260220 0.158264 0.703469 0.038 Uiso 1 1 calc R U . . .
C18 C 0.1800(2) 0.1232(2) 0.75448(18) 0.0368(9) Uani 1 1 d . . . . .
H20 H 0.192062 0.151246 0.787186 0.044 Uiso 1 1 calc R U . . .
C19 C 0.1217(2) 0.0783(2) 0.75662(19) 0.0373(10) Uani 1 1 d . . . . .
H19 H 0.093360 0.075764 0.790546 0.045 Uiso 1 1 calc R U . . .
C20 C 0.1053(2) 0.0371(2) 0.70902(18) 0.0362(10) Uani 1 1 d . . . . .
H18 H 0.065579 0.006027 0.710436 0.043 Uiso 1 1 calc R U . . .
C21 C 0.14626(19) 0.04075(19) 0.65897(17) 0.0300(9) Uani 1 1 d . . . . .
H17 H 0.134435 0.012011 0.626584 0.036 Uiso 1 1 calc R U . . .
C22 C 0.48970(17) 0.21905(16) 0.60416(16) 0.0221(7) Uani 1 1 d . . . . .
H22A H 0.519044 0.207184 0.638366 0.027 Uiso 1 1 calc R U . . .
H22B H 0.517198 0.207178 0.568946 0.027 Uiso 1 1 calc R U . . .
C23 C 0.47190(16) 0.29676(16) 0.60447(16) 0.0219(7) Uani 1 1 d . . . . .
C24 C 0.4598(2) 0.3323(2) 0.55285(17) 0.0327(9) Uani 1 1 d . . . . .
H28 H 0.464104 0.307499 0.517222 0.039 Uiso 1 1 calc R U . . .
C25 C 0.4414(2) 0.4036(2) 0.5527(2) 0.0432(11) Uani 1 1 d . . . . .
H27 H 0.433161 0.427454 0.517146 0.052 Uiso 1 1 calc R U . . .
C26 C 0.4350(2) 0.4395(2) 0.6039(3) 0.0491(11) Uani 1 1 d . . . . .
H26 H 0.422382 0.488401 0.603776 0.059 Uiso 1 1 calc R U . . .
C27 C 0.4468(3) 0.4054(2) 0.6552(2) 0.0517(12) Uani 1 1 d . . . . .
H25 H 0.442497 0.430597 0.690578 0.062 Uiso 1 1 calc R U . . .
C28 C 0.4654(2) 0.3331(2) 0.65572(18) 0.0378(10) Uani 1 1 d . . . . .
H24 H 0.473334 0.309457 0.691427 0.045 Uiso 1 1 calc R U . . .
C29 C 0.33146(19) -0.06981(18) 0.72085(15) 0.0238(8) Uani 1 1 d . . . . .
H29A H 0.287738 -0.054740 0.700438 0.029 Uiso 1 1 calc R U . . .
H29B H 0.359428 -0.100322 0.694411 0.029 Uiso 1 1 calc R U . . .
C30 C 0.31235(18) -0.11053(18) 0.77425(14) 0.0225(7) Uani 1 1 d . . . . .
C31 C 0.2607(2) -0.0856(2) 0.81227(17) 0.0323(9) Uani 1 1 d . . . . .
H35 H 0.236838 -0.042338 0.803821 0.039 Uiso 1 1 calc R U . . .
C32 C 0.2434(2) -0.1223(2) 0.86184(18) 0.0405(10) Uani 1 1 d . . . . .
H34 H 0.207767 -0.104307 0.886999 0.049 Uiso 1 1 calc R U . . .
C33 C 0.2779(2) -0.1855(2) 0.87523(18) 0.0399(11) Uani 1 1 d . . . . .
H33 H 0.266656 -0.210533 0.909718 0.048 Uiso 1 1 calc R U . . .
C34 C 0.3286(2) -0.2113(2) 0.83783(18) 0.0348(10) Uani 1 1 d . . . . .
H32 H 0.352071 -0.254757 0.846443 0.042 Uiso 1 1 calc R U . . .
C35 C 0.34576(19) -0.1749(2) 0.78793(17) 0.0280(8) Uani 1 1 d . . . . .
H31 H 0.380699 -0.193646 0.762518 0.034 Uiso 1 1 calc R U . . .
C36 C 0.4656(2) 0.14079(18) 0.80014(15) 0.0224(8) Uani 1 1 d . . . . .
H36A H 0.433364 0.103956 0.815849 0.027 Uiso 1 1 calc R U . . .
H36B H 0.508487 0.142267 0.824889 0.027 Uiso 1 1 calc R U . . .
C37 C 0.42903(19) 0.21166(18) 0.80243(14) 0.0219(8) Uani 1 1 d . . . . .
C38 C 0.3554(2) 0.2153(2) 0.79885(17) 0.0339(9) Uani 1 1 d . . . . .
H42 H 0.328601 0.172761 0.795559 0.041 Uiso 1 1 calc R U . . .
C39 C 0.3209(2) 0.2797(2) 0.80002(18) 0.0415(11) Uani 1 1 d . . . . .
H41 H 0.270480 0.281230 0.797839 0.050 Uiso 1 1 calc R U . . .
C40 C 0.3594(2) 0.3424(2) 0.80436(17) 0.0369(10) Uani 1 1 d . . . . .
H40 H 0.335645 0.386997 0.804160 0.044 Uiso 1 1 calc R U . . .
C41 C 0.4326(2) 0.3395(2) 0.80899(16) 0.0327(9) Uani 1 1 d . . . . .
H39 H 0.459215 0.382076 0.813049 0.039 Uiso 1 1 calc R U . . .
C42 C 0.4672(2) 0.27436(19) 0.80771(15) 0.0260(8) Uani 1 1 d . . . . .
H38 H 0.517502 0.272733 0.810491 0.031 Uiso 1 1 calc R U . . .
Ni1 Ni 0.500000 0.000000 0.47481(3) 0.02013(14) Uani 1 2 d S T P . .
Ni2 Ni 0.40053(2) 0.08113(2) 0.54222(2) 0.01832(10) Uani 1 1 d . . . . .
Ni3 Ni 0.39957(2) 0.08558(2) 0.67229(2) 0.01687(10) Uani 1 1 d . . . . .
Ni4 Ni 0.500000 0.000000 0.73318(2) 0.01694(13) Uani 1 2 d S T P . .
S1 S 0.38399(5) 0.00047(5) 0.47536(3) 0.02142(18) Uani 1 1 d . . . . .
S2 S 0.48432(5) 0.11662(5) 0.48186(4) 0.02122(18) Uani 1 1 d . . . . .
S3 S 0.32885(4) 0.03672(4) 0.60770(4) 0.02074(17) Uani 1 1 d . . . . .
S4 S 0.40664(4) 0.16762(4) 0.60562(4) 0.01952(16) Uani 1 1 d . . . . .
S5 S 0.38389(4) 0.00853(4) 0.74146(4) 0.01924(18) Uani 1 1 d . . . . .
S6 S 0.49163(4) 0.11618(4) 0.72582(3) 0.01843(18) Uani 1 1 d . . . . .


_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
C1 C2 1.518(5) . ?
C1 S1 1.828(3) . ?
C1 H8A 0.9900 . ?
C1 H8B 0.9900 . ?
C2 C7 1.385(5) . ?
C2 C3 1.387(5) . ?
C3 C4 1.384(5) . ?
C3 H10 0.9500 . ?
C4 C5 1.378(5) . ?
C4 H11 0.9500 . ?
C5 C6 1.376(5) . ?
C5 H12 0.9500 . ?
C6 C7 1.391(5) . ?
C6 H13 0.9500 . ?
C7 H14 0.9500 . ?
C8 C9 1.509(5) . ?
C8 S2 1.847(4) . ?
C8 H1A 0.9900 . ?
C8 H1B 0.9900 . ?
C9 C10 1.390(5) . ?
C9 C14 1.395(5) . ?
C10 C11 1.389(5) . ?
C10 H3 0.9500 . ?
C11 C12 1.384(6) . ?
C11 H4 0.9500 . ?
C12 C13 1.376(6) . ?
C12 H5 0.9500 . ?
C13 C14 1.379(6) . ?
C13 H6 0.9500 . ?
C14 H7 0.9500 . ?
C15 C16 1.500(5) . ?
C15 S3 1.839(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C21 1.389(5) . ?
C16 C17 1.394(5) . ?
C17 C18 1.384(5) . ?
C17 H21 0.9500 . ?
C18 C19 1.385(6) . ?
C18 H20 0.9500 . ?
C19 C20 1.380(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.392(5) . ?
C20 H18 0.9500 . ?
C21 H17 0.9500 . ?
C22 C23 1.500(4) . ?
C22 S4 1.839(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C28 1.374(5) . ?
C23 C24 1.387(5) . ?
C24 C25 1.386(6) . ?
C24 H28 0.9500 . ?
C25 C26 1.368(7) . ?
C25 H27 0.9500 . ?
C26 C27 1.367(7) . ?
C26 H26 0.9500 . ?
C27 C28 1.403(6) . ?
C27 H25 0.9500 . ?
C28 H24 0.9500 . ?
C29 C30 1.497(5) . ?
C29 S5 1.837(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.392(5) . ?
C30 C35 1.400(5) . ?
C31 C32 1.377(5) . ?
C31 H35 0.9500 . ?
C32 C33 1.391(6) . ?
C32 H34 0.9500 . ?
C33 C34 1.376(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.381(5) . ?
C34 H32 0.9500 . ?
C35 H31 0.9500 . ?
C36 C37 1.501(5) . ?
C36 S6 1.846(3) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C42 1.387(5) . ?
C37 C38 1.389(5) . ?
C38 C39 1.375(5) . ?
C38 H42 0.9500 . ?
C39 C40 1.390(6) . ?
C39 H41 0.9500 . ?
C40 C41 1.383(6) . ?
C40 H40 0.9500 . ?
C41 C42 1.388(5) . ?
C41 H39 0.9500 . ?
C42 H38 0.9500 . ?
Ni1 S1 2.1832(9) 3_655 ?
Ni1 S1 2.1832(9) . ?
Ni1 S2 2.2205(9) 3_655 ?
Ni1 S2 2.2205(9) . ?
Ni1 Ni2 2.8746(6) . ?
Ni1 Ni2 2.8746(6) 3_655 ?
Ni2 S1 2.1885(9) . ?
Ni2 S3 2.1930(9) . ?
Ni2 S4 2.1934(9) . ?
Ni2 S2 2.2090(9) . ?
Ni3 S5 2.1784(9) . ?
Ni3 S4 2.1855(9) . ?
Ni3 S3 2.2014(9) . ?
Ni3 S6 2.2054(9) . ?
Ni3 Ni4 2.8543(5) . ?
Ni4 S6 2.1987(8) 3_655 ?
Ni4 S6 2.1987(8) . ?
Ni4 S5 2.1993(8) . ?
Ni4 S5 2.1993(8) 3_655 ?

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
C2 C1 S1 111.6(2) . . ?
C2 C1 H8A 109.3 . . ?
S1 C1 H8A 109.3 . . ?
C2 C1 H8B 109.3 . . ?
S1 C1 H8B 109.3 . . ?
H8A C1 H8B 108.0 . . ?
C7 C2 C3 118.5(3) . . ?
C7 C2 C1 120.4(3) . . ?
C3 C2 C1 121.0(3) . . ?
C4 C3 C2 121.0(4) . . ?
C4 C3 H10 119.5 . . ?
C2 C3 H10 119.5 . . ?
C5 C4 C3 120.0(4) . . ?
C5 C4 H11 120.0 . . ?
C3 C4 H11 120.0 . . ?
C6 C5 C4 119.7(4) . . ?
C6 C5 H12 120.2 . . ?
C4 C5 H12 120.2 . . ?
C5 C6 C7 120.3(4) . . ?
C5 C6 H13 119.9 . . ?
C7 C6 H13 119.9 . . ?
C2 C7 C6 120.5(4) . . ?
C2 C7 H14 119.8 . . ?
C6 C7 H14 119.8 . . ?
C9 C8 S2 112.4(2) . . ?
C9 C8 H1A 109.1 . . ?
S2 C8 H1A 109.1 . . ?
C9 C8 H1B 109.1 . . ?
S2 C8 H1B 109.1 . . ?
H1A C8 H1B 107.8 . . ?
C10 C9 C14 118.4(3) . . ?
C10 C9 C8 121.5(3) . . ?
C14 C9 C8 120.1(3) . . ?
C11 C10 C9 120.7(3) . . ?
C11 C10 H3 119.6 . . ?
C9 C10 H3 119.6 . . ?
C12 C11 C10 119.8(4) . . ?
C12 C11 H4 120.1 . . ?
C10 C11 H4 120.1 . . ?
C13 C12 C11 119.9(4) . . ?
C13 C12 H5 120.0 . . ?
C11 C12 H5 120.0 . . ?
C12 C13 C14 120.4(4) . . ?
C12 C13 H6 119.8 . . ?
C14 C13 H6 119.8 . . ?
C13 C14 C9 120.7(4) . . ?
C13 C14 H7 119.6 . . ?
C9 C14 H7 119.6 . . ?
C16 C15 S3 111.0(2) . . ?
C16 C15 H15A 109.4 . . ?
S3 C15 H15A 109.4 . . ?
C16 C15 H15B 109.4 . . ?
S3 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
C21 C16 C17 118.3(3) . . ?
C21 C16 C15 121.4(3) . . ?
C17 C16 C15 120.3(3) . . ?
C18 C17 C16 121.3(4) . . ?
C18 C17 H21 119.4 . . ?
C16 C17 H21 119.4 . . ?
C17 C18 C19 119.9(4) . . ?
C17 C18 H20 120.0 . . ?
C19 C18 H20 120.0 . . ?
C20 C19 C18 119.4(4) . . ?
C20 C19 H19 120.3 . . ?
C18 C19 H19 120.3 . . ?
C19 C20 C21 120.7(4) . . ?
C19 C20 H18 119.6 . . ?
C21 C20 H18 119.6 . . ?
C16 C21 C20 120.3(4) . . ?
C16 C21 H17 119.8 . . ?
C20 C21 H17 119.8 . . ?
C23 C22 S4 108.8(2) . . ?
C23 C22 H22A 109.9 . . ?
S4 C22 H22A 109.9 . . ?
C23 C22 H22B 109.9 . . ?
S4 C22 H22B 109.9 . . ?
H22A C22 H22B 108.3 . . ?
C28 C23 C24 119.1(3) . . ?
C28 C23 C22 120.7(3) . . ?
C24 C23 C22 120.2(3) . . ?
C25 C24 C23 120.6(4) . . ?
C25 C24 H28 119.7 . . ?
C23 C24 H28 119.7 . . ?
C26 C25 C24 119.9(4) . . ?
C26 C25 H27 120.0 . . ?
C24 C25 H27 120.0 . . ?
C27 C26 C25 120.2(4) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C26 C27 C28 120.3(4) . . ?
C26 C27 H25 119.9 . . ?
C28 C27 H25 119.9 . . ?
C23 C28 C27 119.8(4) . . ?
C23 C28 H24 120.1 . . ?
C27 C28 H24 120.1 . . ?
C30 C29 S5 109.0(2) . . ?
C30 C29 H29A 109.9 . . ?
S5 C29 H29A 109.9 . . ?
C30 C29 H29B 109.9 . . ?
S5 C29 H29B 109.9 . . ?
H29A C29 H29B 108.3 . . ?
C31 C30 C35 117.5(3) . . ?
C31 C30 C29 121.1(3) . . ?
C35 C30 C29 121.4(3) . . ?
C32 C31 C30 121.4(4) . . ?
C32 C31 H35 119.3 . . ?
C30 C31 H35 119.3 . . ?
C31 C32 C33 120.3(4) . . ?
C31 C32 H34 119.9 . . ?
C33 C32 H34 119.9 . . ?
C34 C33 C32 119.1(4) . . ?
C34 C33 H33 120.5 . . ?
C32 C33 H33 120.5 . . ?
C33 C34 C35 120.8(4) . . ?
C33 C34 H32 119.6 . . ?
C35 C34 H32 119.6 . . ?
C34 C35 C30 120.9(4) . . ?
C34 C35 H31 119.5 . . ?
C30 C35 H31 119.6 . . ?
C37 C36 S6 112.2(2) . . ?
C37 C36 H36A 109.2 . . ?
S6 C36 H36A 109.2 . . ?
C37 C36 H36B 109.2 . . ?
S6 C36 H36B 109.2 . . ?
H36A C36 H36B 107.9 . . ?
C42 C37 C38 118.6(3) . . ?
C42 C37 C36 121.5(3) . . ?
C38 C37 C36 119.9(3) . . ?
C39 C38 C37 121.0(4) . . ?
C39 C38 H42 119.5 . . ?
C37 C38 H42 119.5 . . ?
C38 C39 C40 120.2(4) . . ?
C38 C39 H41 119.9 . . ?
C40 C39 H41 119.9 . . ?
C41 C40 C39 119.4(4) . . ?
C41 C40 H40 120.3 . . ?
C39 C40 H40 120.3 . . ?
C40 C41 C42 120.1(4) . . ?
C40 C41 H39 120.0 . . ?
C42 C41 H39 120.0 . . ?
C37 C42 C41 120.7(3) . . ?
C37 C42 H38 119.6 . . ?
C41 C42 H38 119.6 . . ?
S1 Ni1 S1 179.33(5) 3_655 . ?
S1 Ni1 S2 82.11(3) 3_655 3_655 ?
S1 Ni1 S2 97.84(3) . 3_655 ?
S1 Ni1 S2 97.84(3) 3_655 . ?
S1 Ni1 S2 82.11(3) . . ?
S2 Ni1 S2 171.58(5) 3_655 . ?
S1 Ni1 Ni2 130.56(3) 3_655 . ?
S1 Ni1 Ni2 48.97(2) . . ?
S2 Ni1 Ni2 124.87(3) 3_655 . ?
S2 Ni1 Ni2 49.36(2) . . ?
S1 Ni1 Ni2 48.97(2) 3_655 3_655 ?
S1 Ni1 Ni2 130.56(3) . 3_655 ?
S2 Ni1 Ni2 49.36(2) 3_655 3_655 ?
S2 Ni1 Ni2 124.87(3) . 3_655 ?
Ni2 Ni1 Ni2 114.35(3) . 3_655 ?
S1 Ni2 S3 97.80(4) . . ?
S1 Ni2 S4 173.75(4) . . ?
S3 Ni2 S4 81.59(3) . . ?
S1 Ni2 S2 82.25(4) . . ?
S3 Ni2 S2 172.02(4) . . ?
S4 Ni2 S2 99.22(3) . . ?
S1 Ni2 Ni1 48.81(3) . . ?
S3 Ni2 Ni1 124.92(3) . . ?
S4 Ni2 Ni1 136.24(3) . . ?
S2 Ni2 Ni1 49.71(2) . . ?
S5 Ni3 S4 174.85(4) . . ?
S5 Ni3 S3 97.92(3) . . ?
S4 Ni3 S3 81.58(3) . . ?
S5 Ni3 S6 82.44(3) . . ?
S4 Ni3 S6 99.40(3) . . ?
S3 Ni3 S6 164.69(4) . . ?
S5 Ni3 Ni4 49.63(2) . . ?
S4 Ni3 Ni4 134.92(3) . . ?
S3 Ni3 Ni4 119.94(3) . . ?
S6 Ni3 Ni4 49.50(2) . . ?
S6 Ni4 S6 171.12(5) 3_655 . ?
S6 Ni4 S5 98.66(3) 3_655 . ?
S6 Ni4 S5 82.12(3) . . ?
S6 Ni4 S5 82.12(3) 3_655 3_655 ?
S6 Ni4 S5 98.66(3) . 3_655 ?
S5 Ni4 S5 170.02(5) . 3_655 ?
S6 Ni4 Ni3 49.71(2) 3_655 3_655 ?
S6 Ni4 Ni3 124.78(3) . 3_655 ?
S5 Ni4 Ni3 137.90(3) . 3_655 ?
S5 Ni4 Ni3 48.99(2) 3_655 3_655 ?
S6 Ni4 Ni3 124.78(3) 3_655 . ?
S6 Ni4 Ni3 49.70(2) . . ?
S5 Ni4 Ni3 48.99(2) . . ?
S5 Ni4 Ni3 137.90(3) 3_655 . ?
Ni3 Ni4 Ni3 120.91(3) 3_655 . ?
C1 S1 Ni1 114.27(12) . . ?
C1 S1 Ni2 113.78(12) . . ?
Ni1 S1 Ni2 82.23(3) . . ?
C8 S2 Ni2 105.24(13) . . ?
C8 S2 Ni1 107.08(12) . . ?
Ni2 S2 Ni1 80.93(3) . . ?
C15 S3 Ni2 104.10(12) . . ?
C15 S3 Ni3 107.86(12) . . ?
Ni2 S3 Ni3 86.40(3) . . ?
C22 S4 Ni3 115.88(11) . . ?
C22 S4 Ni2 115.01(12) . . ?
Ni3 S4 Ni2 86.77(3) . . ?
C29 S5 Ni3 114.63(11) . . ?
C29 S5 Ni4 116.90(12) . . ?
Ni3 S5 Ni4 81.38(3) . . ?
C36 S6 Ni4 101.34(11) . . ?
C36 S6 Ni3 112.28(12) . . ?
Ni4 S6 Ni3 80.80(3) . . ?

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
S1 C1 C2 C7 -139.0(3) . . . . ?
S1 C1 C2 C3 44.8(4) . . . . ?
C7 C2 C3 C4 -1.8(5) . . . . ?
C1 C2 C3 C4 174.5(3) . . . . ?
C2 C3 C4 C5 0.2(6) . . . . ?
C3 C4 C5 C6 0.9(6) . . . . ?
C4 C5 C6 C7 -0.4(6) . . . . ?
C3 C2 C7 C6 2.2(5) . . . . ?
C1 C2 C7 C6 -174.1(3) . . . . ?
C5 C6 C7 C2 -1.2(6) . . . . ?
S2 C8 C9 C10 104.2(3) . . . . ?
S2 C8 C9 C14 -76.8(4) . . . . ?
C14 C9 C10 C11 0.1(5) . . . . ?
C8 C9 C10 C11 179.1(3) . . . . ?
C9 C10 C11 C12 0.4(6) . . . . ?
C10 C11 C12 C13 0.0(6) . . . . ?
C11 C12 C13 C14 -0.9(6) . . . . ?
C12 C13 C14 C9 1.5(6) . . . . ?
C10 C9 C14 C13 -1.0(6) . . . . ?
C8 C9 C14 C13 180.0(3) . . . . ?
S3 C15 C16 C21 -97.9(3) . . . . ?
S3 C15 C16 C17 82.7(4) . . . . ?
C21 C16 C17 C18 -0.3(6) . . . . ?
C15 C16 C17 C18 179.2(4) . . . . ?
C16 C17 C18 C19 -0.4(6) . . . . ?
C17 C18 C19 C20 0.8(6) . . . . ?
C18 C19 C20 C21 -0.4(6) . . . . ?
C17 C16 C21 C20 0.6(5) . . . . ?
C15 C16 C21 C20 -178.9(3) . . . . ?
C19 C20 C21 C16 -0.2(6) . . . . ?
S4 C22 C23 C28 90.4(4) . . . . ?
S4 C22 C23 C24 -87.7(3) . . . . ?
C28 C23 C24 C25 0.1(5) . . . . ?
C22 C23 C24 C25 178.2(3) . . . . ?
C23 C24 C25 C26 0.0(6) . . . . ?
C24 C25 C26 C27 0.0(6) . . . . ?
C25 C26 C27 C28 -0.2(6) . . . . ?
C24 C23 C28 C27 -0.2(6) . . . . ?
C22 C23 C28 C27 -178.3(4) . . . . ?
C26 C27 C28 C23 0.3(7) . . . . ?
S5 C29 C30 C31 73.7(4) . . . . ?
S5 C29 C30 C35 -106.1(3) . . . . ?
C35 C30 C31 C32 0.7(5) . . . . ?
C29 C30 C31 C32 -179.2(4) . . . . ?
C30 C31 C32 C33 0.4(6) . . . . ?
C31 C32 C33 C34 -1.0(6) . . . . ?
C32 C33 C34 C35 0.7(6) . . . . ?
C33 C34 C35 C30 0.4(6) . . . . ?
C31 C30 C35 C34 -1.0(5) . . . . ?
C29 C30 C35 C34 178.8(3) . . . . ?
S6 C36 C37 C42 -87.2(4) . . . . ?
S6 C36 C37 C38 92.4(4) . . . . ?
C42 C37 C38 C39 0.5(6) . . . . ?
C36 C37 C38 C39 -179.1(3) . . . . ?
C37 C38 C39 C40 0.5(6) . . . . ?
C38 C39 C40 C41 -1.6(6) . . . . ?
C39 C40 C41 C42 1.7(6) . . . . ?
C38 C37 C42 C41 -0.5(5) . . . . ?
C36 C37 C42 C41 179.1(3) . . . . ?
C40 C41 C42 C37 -0.7(6) . . . . ?
C2 C1 S1 Ni1 -177.9(2) . . . . ?
C2 C1 S1 Ni2 90.0(3) . . . . ?
C9 C8 S2 Ni2 67.4(3) . . . . ?
C9 C8 S2 Ni1 152.4(2) . . . . ?
C16 C15 S3 Ni2 -160.6(2) . . . . ?
C16 C15 S3 Ni3 -69.8(2) . . . . ?
C23 C22 S4 Ni3 -128.5(2) . . . . ?
C23 C22 S4 Ni2 132.4(2) . . . . ?
C30 C29 S5 Ni3 -168.7(2) . . . . ?
C30 C29 S5 Ni4 98.6(2) . . . . ?
C37 C36 S6 Ni4 -157.5(2) . . . . ?
C37 C36 S6 Ni3 -72.9(3) . . . . ?

_refine_diff_density_max         0.334
_refine_diff_density_min         -0.301
_refine_diff_density_rms         0.051

