# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_NiPET_1
_database_code_depnum_ccdc_archive 'CCDC 2053606'
loop_
_audit_author_name
_audit_author_address
'Sukhendu Mandal'
;IISERTVM
India
;
_audit_update_record             
;
2021-01-03 deposited with the CCDC.	2021-02-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H54 N0 Ni3 S6'
_chemical_formula_weight         999.40

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'
N N 0.0061 0.0033 '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/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   11.329(5)
_cell_length_b                   12.521(6)
_cell_length_c                   32.774(15)
_cell_angle_alpha                90
_cell_angle_beta                 91.641(5)
_cell_angle_gamma                90
_cell_volume                     4647(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    9509
_cell_measurement_theta_min      1.243
_cell_measurement_theta_max      26.372

_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_F_000             2088
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    1.505
_shelx_estimated_absorpt_T_min   0.714
_shelx_estimated_absorpt_T_max   0.929
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.714
_exptl_absorpt_correction_T_max  0.929
_exptl_absorpt_process_details   SADABS-2014/5
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            45697
_diffrn_reflns_av_unetI/netI     0.1643
_diffrn_reflns_av_R_equivalents  0.1930
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         1.243
_diffrn_reflns_theta_max         26.372
_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             9509
_reflns_number_gt                5083
_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       'Bruker SAINT'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker APEX2'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  'WINGX (Farrugia, 2014) and PLATON(Spek, 2009)'
_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)+(0.1005P)²+29.0027P] 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     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0205(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         9509
_refine_ls_number_parameters     515
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1924
_refine_ls_R_factor_gt           0.1093
_refine_ls_wR_factor_ref         0.3115
_refine_ls_wR_factor_gt          0.2651
_refine_ls_goodness_of_fit_ref   1.167
_refine_ls_restrained_S_all      1.167
_refine_ls_shift/su_max          0.000
_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
Ni1 Ni 0.45051(12) 0.28887(12) 0.49480(4) 0.0389(4) Uani 1 1 d . . . . .
Ni2 Ni 0.25874(12) 0.44050(12) 0.46758(5) 0.0391(4) Uani 1 1 d . . . . .
Ni3 Ni 0.31163(12) 0.66102(12) 0.47329(5) 0.0383(4) Uani 1 1 d . . . . .
S1 S 0.2849(3) 0.3391(2) 0.52173(9) 0.0420(7) Uani 1 1 d . . . . .
S2 S 0.2770(3) 0.5610(2) 0.41921(9) 0.0422(7) Uani 1 1 d . . . . .
S3 S 0.1609(2) 0.5708(2) 0.49580(9) 0.0395(7) Uani 1 1 d . . . . .
S4 S 0.3467(3) 0.3072(2) 0.43779(9) 0.0429(7) Uani 1 1 d . . . . .
S5 S 0.5453(2) 0.2466(2) 0.55189(9) 0.0400(7) Uani 1 1 d . . . . .
S6 S 0.6255(3) 0.2630(2) 0.46860(9) 0.0425(7) Uani 1 1 d . . . . .
C8 C 0.4346(10) 0.3481(11) 0.3946(4) 0.048(3) Uani 1 1 d . . . . .
H8A H 0.468379 0.418077 0.399917 0.058 Uiso 1 1 calc R U . . .
H8B H 0.498895 0.298039 0.391214 0.058 Uiso 1 1 calc R U . . .
C5 C 0.1520(11) 0.5658(10) 0.5507(4) 0.047(3) Uani 1 1 d . . . . .
H5A H 0.109550 0.502340 0.558823 0.056 Uiso 1 1 calc R U . . .
H5B H 0.230650 0.563402 0.563174 0.056 Uiso 1 1 calc R U . . .
C13 C 0.2474(11) 0.3605(11) 0.6390(4) 0.056(3) Uani 1 1 d . . . . .
H13 H 0.256815 0.398309 0.614858 0.067 Uiso 1 1 calc R U . . .
C10 C 0.4770(10) 0.3063(11) 0.5965(4) 0.051(3) Uani 1 1 d . . . . .
H10A H 0.537154 0.325784 0.616798 0.062 Uiso 1 1 calc R U . . .
H10B H 0.433598 0.370149 0.588572 0.062 Uiso 1 1 calc R U . . .
C9 C 0.3592(12) 0.3520(12) 0.3557(4) 0.057(4) Uani 1 1 d . . . . .
H9A H 0.294803 0.401731 0.359533 0.069 Uiso 1 1 calc R U . . .
H9B H 0.325063 0.281974 0.350892 0.069 Uiso 1 1 calc R U . . .
C12 C 0.3113(11) 0.2715(12) 0.6463(4) 0.056(4) Uani 1 1 d . . . . .
C7 C 0.0819(11) 0.6739(10) 0.6112(4) 0.046(3) Uani 1 1 d . . . . .
C1 C 0.1906(10) 0.2203(10) 0.5200(4) 0.049(3) Uani 1 1 d . . . . .
H1A H 0.163306 0.207040 0.492119 0.058 Uiso 1 1 calc R U . . .
H1B H 0.235264 0.158575 0.529429 0.058 Uiso 1 1 calc R U . . .
C6 C 0.0868(11) 0.6664(10) 0.5648(4) 0.051(3) Uani 1 1 d . . . . .
H6A H 0.126409 0.729094 0.554519 0.061 Uiso 1 1 calc R U . . .
H6B H 0.006963 0.665759 0.553320 0.061 Uiso 1 1 calc R U . . .
C11 C 0.3934(12) 0.2234(10) 0.6139(4) 0.050(3) Uani 1 1 d . . . . .
H11A H 0.439551 0.166077 0.626293 0.060 Uiso 1 1 calc R U . . .
H11B H 0.345404 0.193144 0.591842 0.060 Uiso 1 1 calc R U . . .
C3 C 0.1320(11) 0.5945(11) 0.3988(4) 0.054(3) Uani 1 1 d . . . . .
H3A H 0.102699 0.535644 0.382094 0.065 Uiso 1 1 calc R U . . .
H3B H 0.078735 0.603604 0.421156 0.065 Uiso 1 1 calc R U . . .
C4 C 0.1312(12) 0.6925(11) 0.3740(4) 0.061(4) Uani 1 1 d . . . . .
H4A H 0.158013 0.751264 0.391155 0.073 Uiso 1 1 calc R U . . .
H4B H 0.050344 0.707618 0.365304 0.073 Uiso 1 1 calc R U . . .
C2 C 0.0853(12) 0.2377(11) 0.5470(5) 0.061(4) Uani 1 1 d . . . . .
H2A H 0.027882 0.283139 0.532977 0.073 Uiso 1 1 calc R U . . .
H2B H 0.111143 0.273620 0.571937 0.073 Uiso 1 1 calc R U . . .
C14 C 0.2062(13) 0.6899(15) 0.3365(5) 0.072(5) Uani 1 1 d . . . . .
C20 C -0.0235(13) 0.6756(12) 0.6316(4) 0.065(4) Uani 1 1 d . . . . .
H20 H -0.094263 0.673388 0.616494 0.078 Uiso 1 1 calc R U . . .
C24 C 0.1843(13) 0.6832(11) 0.6348(5) 0.066(4) Uani 1 1 d . . . . .
H24 H 0.256713 0.685867 0.622185 0.079 Uiso 1 1 calc R U . . .
C23 C 0.1812(15) 0.6885(16) 0.6760(5) 0.087(6) Uani 1 1 d . . . . .
H23 H 0.251114 0.691997 0.691495 0.105 Uiso 1 1 calc R U . . .
C21 C -0.0267(15) 0.6803(16) 0.6730(5) 0.083(5) Uani 1 1 d . . . . .
H21 H -0.098346 0.677559 0.686105 0.099 Uiso 1 1 calc R U . . .
C22 C 0.0751(16) 0.6888(16) 0.6947(5) 0.090(6) Uani 1 1 d . . . . .
H22 H 0.073380 0.695073 0.722952 0.108 Uiso 1 1 calc R U . . .
C15 C 0.1882(16) 0.6100(16) 0.3086(5) 0.082(5) Uani 1 1 d . . . . .
H15 H 0.131038 0.557942 0.312545 0.098 Uiso 1 1 calc R U . . .
C19 C 0.2906(18) 0.766(2) 0.3288(8) 0.145(11) Uani 1 1 d . . . . .
H19 H 0.301061 0.823587 0.346547 0.174 Uiso 1 1 calc R U . . .
C18 C 0.357(3) 0.758(4) 0.2963(11) 0.19(3) Uani 1 1 d . . . . .
H18 H 0.418423 0.806423 0.294032 0.234 Uiso 1 1 calc R U . . .
C17 C 0.343(3) 0.692(4) 0.2686(10) 0.18(3) Uani 1 1 d . . . . .
H17 H 0.386420 0.695419 0.245027 0.217 Uiso 1 1 calc R U . . .
C16 C 0.257(2) 0.608(2) 0.2740(7) 0.131(10) Uani 1 1 d . . . . .
H16 H 0.248458 0.554001 0.254772 0.157 Uiso 1 1 calc R U . . .
C40 C 0.5440(13) 0.0632(11) 0.4066(5) 0.061(4) Uani 1 1 d . . . . .
C36 C -0.0757(11) 0.1004(11) 0.5385(5) 0.058(4) Uani 1 1 d . . . . .
H36 H -0.109161 0.143218 0.518077 0.070 Uiso 1 1 calc R U . . .
C35 C 0.0277(10) 0.1314(10) 0.5576(4) 0.052(3) Uani 1 1 d . . . . .
C29 C 0.4255(11) 0.3852(10) 0.3183(4) 0.049(3) Uani 1 1 d . . . . .
C30 C 0.5071(13) 0.4650(12) 0.3185(4) 0.063(4) Uani 1 1 d . . . . .
H30 H 0.526178 0.499744 0.342894 0.076 Uiso 1 1 calc R U . . .
C31 C 0.5616(13) 0.4952(14) 0.2836(5) 0.072(4) Uani 1 1 d . . . . .
H31 H 0.618874 0.548486 0.284767 0.087 Uiso 1 1 calc R U . . .
C39 C 0.5571(12) 0.0497(10) 0.4527(4) 0.056(3) Uani 1 1 d . . . . .
H39A H 0.481102 0.063472 0.464498 0.068 Uiso 1 1 calc R U . . .
H39B H 0.577266 -0.024203 0.458410 0.068 Uiso 1 1 calc R U . . .
C34 C 0.3985(15) 0.3349(14) 0.2809(4) 0.076(5) Uani 1 1 d . . . . .
H34 H 0.345238 0.278427 0.279769 0.091 Uiso 1 1 calc R U . . .
C38 C 0.6479(12) 0.1200(11) 0.4739(4) 0.058(4) Uani 1 1 d . . . . .
H38A H 0.724873 0.102448 0.463549 0.070 Uiso 1 1 calc R U . . .
H38B H 0.649617 0.102597 0.502796 0.070 Uiso 1 1 calc R U . . .
C28 C 0.2998(13) 0.2151(14) 0.6832(4) 0.072(4) Uani 1 1 d . . . . .
H28 H 0.343518 0.153592 0.688613 0.087 Uiso 1 1 calc R U . . .
C25 C 0.1659(14) 0.3966(17) 0.6679(5) 0.081(5) Uani 1 1 d . . . . .
H25 H 0.120751 0.457292 0.662514 0.098 Uiso 1 1 calc R U . . .
C27 C 0.2204(16) 0.255(2) 0.7113(5) 0.092(6) Uani 1 1 d . . . . .
H27 H 0.212884 0.219980 0.736208 0.111 Uiso 1 1 calc R U . . .
C32 C 0.5329(17) 0.4480(16) 0.2469(5) 0.085(5) Uani 1 1 d . . . . .
H32 H 0.568916 0.469550 0.223141 0.101 Uiso 1 1 calc R U . . .
C33 C 0.4514(17) 0.3696(16) 0.2460(5) 0.084(5) Uani 1 1 d . . . . .
H33 H 0.430314 0.338159 0.221122 0.101 Uiso 1 1 calc R U . . .
C26 C 0.1539(16) 0.343(2) 0.7031(6) 0.097(7) Uani 1 1 d . . . . .
H26 H 0.099826 0.366550 0.721995 0.117 Uiso 1 1 calc R U . . .
C41 C 0.4342(16) 0.0531(13) 0.3878(6) 0.079(5) Uani 1 1 d . . . . .
H41 H 0.368959 0.043877 0.403999 0.095 Uiso 1 1 calc R U . . .
C37 C 0.0707(15) 0.0698(16) 0.5900(6) 0.094(6) Uani 1 1 d . . . . .
H37 H 0.138497 0.090448 0.604638 0.113 Uiso 1 1 calc R U . . .
C43 C 0.509(3) 0.0729(18) 0.3221(8) 0.119(8) Uani 1 1 d . . . . .
H43 H 0.498188 0.076875 0.293951 0.142 Uiso 1 1 calc R U . . .
C42 C 0.417(2) 0.0559(16) 0.3466(8) 0.106(7) Uani 1 1 d . . . . .
H42 H 0.341575 0.045983 0.335251 0.128 Uiso 1 1 calc R U . . .
C48 C -0.1316(14) 0.0060(12) 0.5490(5) 0.073(4) Uani 1 1 d . . . . .
H48 H -0.199409 -0.016828 0.534971 0.088 Uiso 1 1 calc R U . . .
C45 C 0.6343(15) 0.0801(12) 0.3814(6) 0.077(5) Uani 1 1 d . . . . .
H45 H 0.710382 0.089281 0.392239 0.092 Uiso 1 1 calc R U . . .
C47 C -0.0852(14) -0.0508(14) 0.5799(7) 0.098(7) Uani 1 1 d . . . . .
H47 H -0.122679 -0.113632 0.587424 0.118 Uiso 1 1 calc R U . . .
C46 C 0.0120(19) -0.0216(17) 0.6003(6) 0.109(7) Uani 1 1 d . . . . .
H46 H 0.040837 -0.063456 0.621785 0.131 Uiso 1 1 calc R U . . .
C44 C 0.614(3) 0.0838(15) 0.3395(7) 0.108(8) Uani 1 1 d . . . . .
H44 H 0.678505 0.094442 0.322914 0.130 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
Ni1 S1 2.188(3) . ?
Ni1 S4 2.191(3) . ?
Ni1 S5 2.196(3) . ?
Ni1 S6 2.207(3) . ?
Ni1 Ni3 2.930(2) 3_666 ?
Ni2 S4 2.188(3) . ?
Ni2 S3 2.192(3) . ?
Ni2 S1 2.195(3) . ?
Ni2 S2 2.202(3) . ?
Ni2 Ni3 2.830(2) . ?
Ni3 S5 2.173(3) 3_666 ?
Ni3 S3 2.192(3) . ?
Ni3 S2 2.197(3) . ?
Ni3 S6 2.227(3) 3_666 ?
S1 C1 1.832(12) . ?
S2 C3 1.806(12) . ?
S3 C5 1.807(12) . ?
S4 C8 1.828(12) . ?
S5 C10 1.833(12) . ?
S6 C38 1.817(14) . ?
C8 C9 1.513(17) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C5 C6 1.537(17) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C13 C12 1.347(19) . ?
C13 C25 1.42(2) . ?
C13 H13 0.9300 . ?
C10 C11 1.526(16) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C9 C29 1.514(18) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C12 C28 1.409(19) . ?
C12 C11 1.553(18) . ?
C7 C24 1.382(19) . ?
C7 C20 1.385(17) . ?
C7 C6 1.525(17) . ?
C1 C2 1.522(17) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C3 C4 1.472(18) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C14 1.51(2) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C2 C35 1.526(17) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C14 C15 1.37(2) . ?
C14 C19 1.38(3) . ?
C20 C21 1.361(19) . ?
C20 H20 0.9300 . ?
C24 C23 1.35(2) . ?
C24 H24 0.9300 . ?
C23 C22 1.36(2) . ?
C23 H23 0.9300 . ?
C21 C22 1.34(2) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C15 C16 1.40(3) . ?
C15 H15 0.9300 . ?
C19 C18 1.32(4) . ?
C19 H19 0.9300 . ?
C18 C17 1.24(7) . ?
C18 H18 0.9300 . ?
C17 C16 1.44(5) . ?
C17 H17 0.9300 . ?
C16 H16 0.9300 . ?
C40 C45 1.35(2) . ?
C40 C41 1.38(2) . ?
C40 C39 1.52(2) . ?
C36 C35 1.369(17) . ?
C36 C48 1.389(19) . ?
C36 H36 0.9300 . ?
C35 C37 1.39(2) . ?
C29 C30 1.361(19) . ?
C29 C34 1.402(18) . ?
C30 C31 1.37(2) . ?
C30 H30 0.9300 . ?
C31 C32 1.37(2) . ?
C31 H31 0.9300 . ?
C39 C38 1.509(17) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C34 C33 1.38(2) . ?
C34 H34 0.9300 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C28 C27 1.40(2) . ?
C28 H28 0.9300 . ?
C25 C26 1.35(2) . ?
C25 H25 0.9300 . ?
C27 C26 1.36(3) . ?
C27 H27 0.9300 . ?
C32 C33 1.35(2) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C26 H26 0.9300 . ?
C41 C42 1.36(3) . ?
C41 H41 0.9300 . ?
C37 C46 1.37(2) . ?
C37 H37 0.9300 . ?
C43 C44 1.31(3) . ?
C43 C42 1.35(3) . ?
C43 H43 0.9300 . ?
C42 H42 0.9300 . ?
C48 C47 1.33(2) . ?
C48 H48 0.9300 . ?
C45 C44 1.39(3) . ?
C45 H45 0.9300 . ?
C47 C46 1.32(2) . ?
C47 H47 0.9300 . ?
C46 H46 0.9300 . ?
C44 H44 0.9300 . ?

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
S1 Ni1 S4 82.44(12) . . ?
S1 Ni1 S5 97.46(13) . . ?
S4 Ni1 S5 171.70(13) . . ?
S1 Ni1 S6 171.54(14) . . ?
S4 Ni1 S6 98.61(13) . . ?
S5 Ni1 S6 82.72(12) . . ?
S1 Ni1 Ni3 125.78(11) . 3_666 ?
S4 Ni1 Ni3 138.38(10) . 3_666 ?
S5 Ni1 Ni3 47.55(8) . 3_666 ?
S6 Ni1 Ni3 48.93(9) . 3_666 ?
S4 Ni2 S3 176.67(13) . . ?
S4 Ni2 S1 82.36(13) . . ?
S3 Ni2 S1 98.48(13) . . ?
S4 Ni2 S2 98.51(13) . . ?
S3 Ni2 S2 81.54(13) . . ?
S1 Ni2 S2 164.73(13) . . ?
S4 Ni2 Ni3 132.49(11) . . ?
S3 Ni2 Ni3 49.80(9) . . ?
S1 Ni2 Ni3 119.15(11) . . ?
S2 Ni2 Ni3 49.86(9) . . ?
S5 Ni3 S3 176.76(14) 3_666 . ?
S5 Ni3 S2 96.61(13) 3_666 . ?
S3 Ni3 S2 81.65(12) . . ?
S5 Ni3 S6 82.75(12) 3_666 3_666 ?
S3 Ni3 S6 99.52(13) . 3_666 ?
S2 Ni3 S6 168.18(14) . 3_666 ?
S5 Ni3 Ni2 130.77(10) 3_666 . ?
S3 Ni3 Ni2 49.79(9) . . ?
S2 Ni3 Ni2 50.03(9) . . ?
S6 Ni3 Ni2 122.34(10) 3_666 . ?
S5 Ni3 Ni1 48.20(9) 3_666 3_666 ?
S3 Ni3 Ni1 135.02(11) . 3_666 ?
S2 Ni3 Ni1 123.45(10) . 3_666 ?
S6 Ni3 Ni1 48.33(9) 3_666 3_666 ?
Ni2 Ni3 Ni1 115.04(6) . 3_666 ?
C1 S1 Ni1 105.1(4) . . ?
C1 S1 Ni2 112.3(4) . . ?
Ni1 S1 Ni2 86.43(12) . . ?
C3 S2 Ni3 107.9(5) . . ?
C3 S2 Ni2 108.9(4) . . ?
Ni3 S2 Ni2 80.10(12) . . ?
C5 S3 Ni2 116.0(4) . . ?
C5 S3 Ni3 114.8(4) . . ?
Ni2 S3 Ni3 80.41(11) . . ?
C8 S4 Ni2 113.4(4) . . ?
C8 S4 Ni1 113.5(4) . . ?
Ni2 S4 Ni1 86.53(12) . . ?
C10 S5 Ni3 115.0(4) . 3_666 ?
C10 S5 Ni1 111.9(5) . . ?
Ni3 S5 Ni1 84.25(12) 3_666 . ?
C38 S6 Ni1 103.4(5) . . ?
C38 S6 Ni3 107.3(4) . 3_666 ?
Ni1 S6 Ni3 82.74(12) . 3_666 ?
C9 C8 S4 110.8(9) . . ?
C9 C8 H8A 109.5 . . ?
S4 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
S4 C8 H8B 109.5 . . ?
H8A C8 H8B 108.1 . . ?
C6 C5 S3 108.2(8) . . ?
C6 C5 H5A 110.1 . . ?
S3 C5 H5A 110.1 . . ?
C6 C5 H5B 110.1 . . ?
S3 C5 H5B 110.1 . . ?
H5A C5 H5B 108.4 . . ?
C12 C13 C25 120.2(15) . . ?
C12 C13 H13 119.9 . . ?
C25 C13 H13 119.9 . . ?
C11 C10 S5 107.6(9) . . ?
C11 C10 H10A 110.2 . . ?
S5 C10 H10A 110.2 . . ?
C11 C10 H10B 110.2 . . ?
S5 C10 H10B 110.2 . . ?
H10A C10 H10B 108.5 . . ?
C8 C9 C29 114.2(11) . . ?
C8 C9 H9A 108.7 . . ?
C29 C9 H9A 108.7 . . ?
C8 C9 H9B 108.7 . . ?
C29 C9 H9B 108.7 . . ?
H9A C9 H9B 107.6 . . ?
C13 C12 C28 120.3(14) . . ?
C13 C12 C11 121.9(12) . . ?
C28 C12 C11 117.7(14) . . ?
C24 C7 C20 116.8(12) . . ?
C24 C7 C6 120.6(11) . . ?
C20 C7 C6 122.6(12) . . ?
C2 C1 S1 109.4(9) . . ?
C2 C1 H1A 109.8 . . ?
S1 C1 H1A 109.8 . . ?
C2 C1 H1B 109.8 . . ?
S1 C1 H1B 109.8 . . ?
H1A C1 H1B 108.2 . . ?
C7 C6 C5 112.5(11) . . ?
C7 C6 H6A 109.1 . . ?
C5 C6 H6A 109.1 . . ?
C7 C6 H6B 109.1 . . ?
C5 C6 H6B 109.1 . . ?
H6A C6 H6B 107.8 . . ?
C10 C11 C12 112.5(10) . . ?
C10 C11 H11A 109.1 . . ?
C12 C11 H11A 109.1 . . ?
C10 C11 H11B 109.1 . . ?
C12 C11 H11B 109.1 . . ?
H11A C11 H11B 107.8 . . ?
C4 C3 S2 112.9(10) . . ?
C4 C3 H3A 109.0 . . ?
S2 C3 H3A 109.0 . . ?
C4 C3 H3B 109.0 . . ?
S2 C3 H3B 109.0 . . ?
H3A C3 H3B 107.8 . . ?
C3 C4 C14 115.8(12) . . ?
C3 C4 H4A 108.3 . . ?
C14 C4 H4A 108.3 . . ?
C3 C4 H4B 108.3 . . ?
C14 C4 H4B 108.3 . . ?
H4A C4 H4B 107.4 . . ?
C1 C2 C35 110.7(11) . . ?
C1 C2 H2A 109.5 . . ?
C35 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C35 C2 H2B 109.5 . . ?
H2A C2 H2B 108.1 . . ?
C15 C14 C19 118(2) . . ?
C15 C14 C4 118.8(15) . . ?
C19 C14 C4 123(2) . . ?
C21 C20 C7 122.0(14) . . ?
C21 C20 H20 119.0 . . ?
C7 C20 H20 119.0 . . ?
C23 C24 C7 121.2(14) . . ?
C23 C24 H24 119.4 . . ?
C7 C24 H24 119.4 . . ?
C24 C23 C22 119.8(16) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C22 C21 C20 119.1(15) . . ?
C22 C21 H21 120.5 . . ?
C20 C21 H21 120.5 . . ?
C21 C22 C23 121.1(15) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 H22 119.5 . . ?
C14 C15 C16 119(2) . . ?
C14 C15 H15 120.7 . . ?
C16 C15 H15 120.7 . . ?
C18 C19 C14 120(4) . . ?
C18 C19 H19 119.9 . . ?
C14 C19 H19 119.9 . . ?
C17 C18 C19 125(5) . . ?
C17 C18 H18 117.3 . . ?
C19 C18 H18 117.3 . . ?
C18 C17 C16 118(4) . . ?
C18 C17 H17 121.0 . . ?
C16 C17 H17 121.0 . . ?
C15 C16 C17 119(3) . . ?
C15 C16 H16 120.5 . . ?
C17 C16 H16 120.5 . . ?
C45 C40 C41 115.5(16) . . ?
C45 C40 C39 124.8(15) . . ?
C41 C40 C39 119.7(14) . . ?
C35 C36 C48 121.2(13) . . ?
C35 C36 H36 119.4 . . ?
C48 C36 H36 119.4 . . ?
C36 C35 C37 117.9(13) . . ?
C36 C35 C2 120.7(12) . . ?
C37 C35 C2 121.0(13) . . ?
C30 C29 C34 117.7(13) . . ?
C30 C29 C9 123.3(12) . . ?
C34 C29 C9 118.9(13) . . ?
C29 C30 C31 121.4(14) . . ?
C29 C30 H30 119.3 . . ?
C31 C30 H30 119.3 . . ?
C30 C31 C32 120.8(16) . . ?
C30 C31 H31 119.6 . . ?
C32 C31 H31 119.6 . . ?
C38 C39 C40 116.1(11) . . ?
C38 C39 H39A 108.3 . . ?
C40 C39 H39A 108.3 . . ?
C38 C39 H39B 108.3 . . ?
C40 C39 H39B 108.3 . . ?
H39A C39 H39B 107.4 . . ?
C33 C34 C29 119.7(16) . . ?
C33 C34 H34 120.2 . . ?
C29 C34 H34 120.2 . . ?
C39 C38 S6 116.0(9) . . ?
C39 C38 H38A 108.3 . . ?
S6 C38 H38A 108.3 . . ?
C39 C38 H38B 108.3 . . ?
S6 C38 H38B 108.3 . . ?
H38A C38 H38B 107.4 . . ?
C27 C28 C12 117.7(17) . . ?
C27 C28 H28 121.1 . . ?
C12 C28 H28 121.1 . . ?
C26 C25 C13 120.0(19) . . ?
C26 C25 H25 120.0 . . ?
C13 C25 H25 120.0 . . ?
C26 C27 C28 121.4(17) . . ?
C26 C27 H27 119.3 . . ?
C28 C27 H27 119.3 . . ?
C33 C32 C31 118.7(16) . . ?
C33 C32 H32 120.7 . . ?
C31 C32 H32 120.7 . . ?
C32 C33 C34 121.7(16) . . ?
C32 C33 H33 119.2 . . ?
C34 C33 H33 119.2 . . ?
C25 C26 C27 120.3(18) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 H26 119.8 . . ?
C42 C41 C40 123.0(19) . . ?
C42 C41 H41 118.5 . . ?
C40 C41 H41 118.5 . . ?
C46 C37 C35 119.3(16) . . ?
C46 C37 H37 120.3 . . ?
C35 C37 H37 120.3 . . ?
C44 C43 C42 118(2) . . ?
C44 C43 H43 121.1 . . ?
C42 C43 H43 121.1 . . ?
C43 C42 C41 120(2) . . ?
C43 C42 H42 119.9 . . ?
C41 C42 H42 119.9 . . ?
C47 C48 C36 118.1(15) . . ?
C47 C48 H48 121.0 . . ?
C36 C48 H48 121.0 . . ?
C40 C45 C44 120.4(19) . . ?
C40 C45 H45 119.8 . . ?
C44 C45 H45 119.8 . . ?
C46 C47 C48 122.6(16) . . ?
C46 C47 H47 118.7 . . ?
C48 C47 H47 118.7 . . ?
C47 C46 C37 120.7(17) . . ?
C47 C46 H46 119.7 . . ?
C37 C46 H46 119.7 . . ?
C43 C44 C45 123(2) . . ?
C43 C44 H44 118.5 . . ?
C45 C44 H44 118.5 . . ?

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
Ni2 S4 C8 C9 -87.1(10) . . . . ?
Ni1 S4 C8 C9 176.2(8) . . . . ?
Ni2 S3 C5 C6 176.8(7) . . . . ?
Ni3 S3 C5 C6 85.6(8) . . . . ?
Ni3 S5 C10 C11 -171.1(7) 3_666 . . . ?
Ni1 S5 C10 C11 95.0(9) . . . . ?
S4 C8 C9 C29 -179.9(9) . . . . ?
C25 C13 C12 C28 -2(2) . . . . ?
C25 C13 C12 C11 174.5(12) . . . . ?
Ni1 S1 C1 C2 166.3(8) . . . . ?
Ni2 S1 C1 C2 -101.4(9) . . . . ?
C24 C7 C6 C5 63.1(16) . . . . ?
C20 C7 C6 C5 -119.2(14) . . . . ?
S3 C5 C6 C7 -176.1(8) . . . . ?
S5 C10 C11 C12 -168.4(9) . . . . ?
C13 C12 C11 C10 50.9(17) . . . . ?
C28 C12 C11 C10 -133.0(13) . . . . ?
Ni3 S2 C3 C4 80.1(10) . . . . ?
Ni2 S2 C3 C4 165.4(9) . . . . ?
S2 C3 C4 C14 61.2(15) . . . . ?
S1 C1 C2 C35 -161.4(9) . . . . ?
C3 C4 C14 C15 55.0(18) . . . . ?
C3 C4 C14 C19 -126.4(16) . . . . ?
C24 C7 C20 C21 -3(2) . . . . ?
C6 C7 C20 C21 178.7(14) . . . . ?
C20 C7 C24 C23 3(2) . . . . ?
C6 C7 C24 C23 -179.1(15) . . . . ?
C7 C24 C23 C22 -2(3) . . . . ?
C7 C20 C21 C22 3(3) . . . . ?
C20 C21 C22 C23 -3(3) . . . . ?
C24 C23 C22 C21 2(3) . . . . ?
C19 C14 C15 C16 1(2) . . . . ?
C4 C14 C15 C16 179.8(14) . . . . ?
C15 C14 C19 C18 -4(3) . . . . ?
C4 C14 C19 C18 178(2) . . . . ?
C14 C19 C18 C17 7(6) . . . . ?
C19 C18 C17 C16 -8(7) . . . . ?
C14 C15 C16 C17 -1(3) . . . . ?
C18 C17 C16 C15 4(5) . . . . ?
C48 C36 C35 C37 -5(2) . . . . ?
C48 C36 C35 C2 -177.2(14) . . . . ?
C1 C2 C35 C36 -103.5(15) . . . . ?
C1 C2 C35 C37 84.3(18) . . . . ?
C8 C9 C29 C30 -41.3(19) . . . . ?
C8 C9 C29 C34 141.5(13) . . . . ?
C34 C29 C30 C31 0(2) . . . . ?
C9 C29 C30 C31 -177.4(14) . . . . ?
C29 C30 C31 C32 2(3) . . . . ?
C45 C40 C39 C38 38(2) . . . . ?
C41 C40 C39 C38 -144.8(14) . . . . ?
C30 C29 C34 C33 -2(2) . . . . ?
C9 C29 C34 C33 175.1(15) . . . . ?
C40 C39 C38 S6 59.7(15) . . . . ?
Ni1 S6 C38 C39 59.4(11) . . . . ?
Ni3 S6 C38 C39 145.9(9) 3_666 . . . ?
C13 C12 C28 C27 0(2) . . . . ?
C11 C12 C28 C27 -176.2(13) . . . . ?
C12 C13 C25 C26 1(2) . . . . ?
C12 C28 C27 C26 2(2) . . . . ?
C30 C31 C32 C33 -1(3) . . . . ?
C31 C32 C33 C34 -1(3) . . . . ?
C29 C34 C33 C32 3(3) . . . . ?
C13 C25 C26 C27 1(3) . . . . ?
C28 C27 C26 C25 -2(3) . . . . ?
C45 C40 C41 C42 2(2) . . . . ?
C39 C40 C41 C42 -174.8(16) . . . . ?
C36 C35 C37 C46 3(3) . . . . ?
C2 C35 C37 C46 175.7(17) . . . . ?
C44 C43 C42 C41 2(3) . . . . ?
C40 C41 C42 C43 -2(3) . . . . ?
C35 C36 C48 C47 4(3) . . . . ?
C41 C40 C45 C44 -1(2) . . . . ?
C39 C40 C45 C44 175.4(15) . . . . ?
C36 C48 C47 C46 -1(3) . . . . ?
C48 C47 C46 C37 -1(4) . . . . ?
C35 C37 C46 C47 -1(3) . . . . ?
C42 C43 C44 C45 -1(4) . . . . ?
C40 C45 C44 C43 1(3) . . . . ?

_refine_diff_density_max         1.158
_refine_diff_density_min         -1.628
_refine_diff_density_rms         0.396



####################################################################### 
# 
# 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_NiPET_compound2
_database_code_depnum_ccdc_archive 'CCDC 2053607'
loop_
_audit_author_name
_audit_author_address
'Sukhendu Mandal'
;IISERTVM
India
;
_audit_update_record             
;
2021-01-03 deposited with the CCDC.	2021-02-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H54 N0 Ni3 S6'
_chemical_formula_weight         999.40

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'
N N 0.0061 0.0033 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   17.295(16)
_cell_length_b                   10.630(10)
_cell_length_c                   25.80(2)
_cell_angle_alpha                90
_cell_angle_beta                 99.43(3)
_cell_angle_gamma                90
_cell_volume                     4679(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    11675
_cell_measurement_theta_min      1.323
_cell_measurement_theta_max      28.523

_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_F_000             2088
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    1.495
_shelx_estimated_absorpt_T_min   0.754
_shelx_estimated_absorpt_T_max   0.890
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.754
_exptl_absorpt_correction_T_max  0.890
_exptl_absorpt_process_details   SADABS-2014/5
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            66991
_diffrn_reflns_av_unetI/netI     0.1810
_diffrn_reflns_av_R_equivalents  0.2112
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         1.323
_diffrn_reflns_theta_max         28.523
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             11675
_reflns_number_gt                5673
_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       'Bruker SAINT'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker APEX2'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  'WINGX (Farrugia, 2014) and PLATON(Spek, 2009)'
_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)+(0.0890P)²] 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     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0122(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         11675
_refine_ls_number_parameters     515
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1683
_refine_ls_R_factor_gt           0.0691
_refine_ls_wR_factor_ref         0.2055
_refine_ls_wR_factor_gt          0.1483
_refine_ls_goodness_of_fit_ref   0.948
_refine_ls_restrained_S_all      0.948
_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
Ni1 Ni 0.46429(5) 0.42019(7) 0.59774(3) 0.0244(2) Uani 1 1 d . . . . .
Ni2 Ni 0.41419(5) 0.67906(7) 0.55365(3) 0.0250(2) Uani 1 1 d . . . . .
Ni3 Ni 0.45048(5) 0.76203(7) 0.45250(3) 0.0245(2) Uani 1 1 d . . . . .
S5 S 0.42323(9) 0.67726(14) 0.37351(6) 0.0252(4) Uani 1 1 d . . . . .
S4 S 0.47551(10) 0.84686(14) 0.53146(6) 0.0262(4) Uani 1 1 d . . . . .
S6 S 0.57089(10) 0.76973(15) 0.43393(6) 0.0268(4) Uani 1 1 d . . . . .
S3 S 0.33695(10) 0.72226(15) 0.47842(6) 0.0278(4) Uani 1 1 d . . . . .
S2 S 0.50372(10) 0.61316(14) 0.61973(6) 0.0273(4) Uani 1 1 d . . . . .
S1 S 0.34993(10) 0.51662(15) 0.57760(6) 0.0282(4) Uani 1 1 d . . . . .
C35 C 0.1868(4) 0.5754(5) 0.3358(2) 0.0276(15) Uani 1 1 d . . . . .
C33 C 0.3361(3) 0.5751(5) 0.3636(2) 0.0249(14) Uani 1 1 d . . . . .
H33A H 0.341246 0.512423 0.337087 0.030 Uiso 1 1 calc R U . . .
H33B H 0.332083 0.531517 0.396134 0.030 Uiso 1 1 calc R U . . .
C34 C 0.2610(4) 0.6538(5) 0.3461(3) 0.0271(14) Uani 1 1 d . . . . .
H34A H 0.256006 0.715137 0.373226 0.033 Uiso 1 1 calc R U . . .
H34B H 0.266551 0.699494 0.314415 0.033 Uiso 1 1 calc R U . . .
C27 C 0.6694(4) 0.9005(6) 0.6487(2) 0.0269(14) Uani 1 1 d . . . . .
C29 C 0.7768(4) 0.7736(6) 0.6947(3) 0.0348(17) Uani 1 1 d . . . . .
H29 H 0.798550 0.695031 0.703670 0.042 Uiso 1 1 calc R U . . .
C3 C 0.1803(4) 0.2676(6) 0.5031(3) 0.0317(16) Uani 1 1 d . . . . .
C9 C 0.4644(4) 0.6396(6) 0.6811(2) 0.0322(16) Uani 1 1 d . . . . .
H9A H 0.467125 0.728520 0.689577 0.039 Uiso 1 1 calc R U . . .
H9B H 0.409773 0.614423 0.676054 0.039 Uiso 1 1 calc R U . . .
C32 C 0.7105(4) 1.0073(6) 0.6664(3) 0.0348(17) Uani 1 1 d . . . . .
H32 H 0.689457 1.086073 0.656908 0.042 Uiso 1 1 calc R U . . .
C11 C 0.4744(4) 0.5729(7) 0.7750(3) 0.0398(18) Uani 1 1 d . . . . .
C28 C 0.7028(4) 0.7824(6) 0.6629(2) 0.0301(15) Uani 1 1 d . . . . .
H28 H 0.675703 0.709480 0.651181 0.036 Uiso 1 1 calc R U . . .
C26 C 0.5879(4) 0.9107(6) 0.6160(2) 0.0294(15) Uani 1 1 d . . . . .
H26A H 0.574524 0.999035 0.611140 0.035 Uiso 1 1 calc R U . . .
H26B H 0.550423 0.872913 0.635477 0.035 Uiso 1 1 calc R U . . .
C43 C 0.6580(4) 0.9286(6) 0.3065(3) 0.0342(16) Uani 1 1 d . . . . .
C38 C 0.0475(4) 0.4351(7) 0.3145(3) 0.046(2) Uani 1 1 d . . . . .
H38 H 0.000969 0.389672 0.307674 0.055 Uiso 1 1 calc R U . . .
C1 C 0.2822(4) 0.4435(6) 0.5229(2) 0.0302(15) Uani 1 1 d . . . . .
H1A H 0.249875 0.507928 0.503532 0.036 Uiso 1 1 calc R U . . .
H1B H 0.312145 0.402573 0.499041 0.036 Uiso 1 1 calc R U . . .
C40 C 0.1614(4) 0.5047(6) 0.3754(3) 0.0364(17) Uani 1 1 d . . . . .
H40 H 0.190673 0.504479 0.409042 0.044 Uiso 1 1 calc R U . . .
C36 C 0.1415(4) 0.5722(6) 0.2853(3) 0.0381(17) Uani 1 1 d . . . . .
H36 H 0.157722 0.616994 0.258067 0.046 Uiso 1 1 calc R U . . .
C10 C 0.5103(4) 0.5650(7) 0.7266(3) 0.0406(18) Uani 1 1 d . . . . .
H10A H 0.512780 0.477540 0.716349 0.049 Uiso 1 1 calc R U . . .
H10B H 0.563512 0.596944 0.734079 0.049 Uiso 1 1 calc R U . . .
C41 C 0.5727(4) 0.8703(6) 0.3757(3) 0.0315(16) Uani 1 1 d . . . . .
H41A H 0.529314 0.848175 0.348413 0.038 Uiso 1 1 calc R U . . .
H41B H 0.566752 0.957733 0.385035 0.038 Uiso 1 1 calc R U . . .
C30 C 0.8173(4) 0.8810(7) 0.7125(3) 0.0425(19) Uani 1 1 d . . . . .
H30 H 0.866252 0.875106 0.733515 0.051 Uiso 1 1 calc R U . . .
C31 C 0.7843(4) 0.9984(6) 0.6989(3) 0.0419(19) Uani 1 1 d . . . . .
H31 H 0.810986 1.071177 0.711276 0.050 Uiso 1 1 calc R U . . .
C37 C 0.0725(4) 0.5023(7) 0.2758(3) 0.046(2) Uani 1 1 d . . . . .
H37 H 0.043012 0.501897 0.242288 0.056 Uiso 1 1 calc R U . . .
C8 C 0.1026(4) 0.2431(7) 0.5078(3) 0.0424(19) Uani 1 1 d . . . . .
H8 H 0.081222 0.280909 0.534686 0.051 Uiso 1 1 calc R U . . .
C25 C 0.5797(4) 0.8470(6) 0.5613(2) 0.0305(15) Uani 1 1 d . . . . .
H25A H 0.599208 0.761360 0.565058 0.037 Uiso 1 1 calc R U . . .
H25B H 0.610134 0.892684 0.539107 0.037 Uiso 1 1 calc R U . . .
C2 C 0.2303(4) 0.3473(6) 0.5443(3) 0.0334(16) Uani 1 1 d . . . . .
H2A H 0.263416 0.291848 0.568285 0.040 Uiso 1 1 calc R U . . .
H2B H 0.196058 0.391370 0.564439 0.040 Uiso 1 1 calc R U . . .
C16 C 0.4978(5) 0.6629(7) 0.8144(3) 0.049(2) Uani 1 1 d . . . . .
H16 H 0.538856 0.717028 0.810953 0.059 Uiso 1 1 calc R U . . .
C39 C 0.0929(4) 0.4348(7) 0.3651(3) 0.0434(19) Uani 1 1 d . . . . .
H39 H 0.076848 0.387419 0.391698 0.052 Uiso 1 1 calc R U . . .
C44 C 0.6465(4) 1.0592(6) 0.3049(3) 0.0424(19) Uani 1 1 d . . . . .
H44 H 0.630520 1.100024 0.333198 0.051 Uiso 1 1 calc R U . . .
C42 C 0.6494(4) 0.8531(6) 0.3553(3) 0.0393(18) Uani 1 1 d . . . . .
H42A H 0.655279 0.764615 0.347690 0.047 Uiso 1 1 calc R U . . .
H42B H 0.691918 0.875844 0.383124 0.047 Uiso 1 1 calc R U . . .
C48 C 0.6829(4) 0.8726(7) 0.2634(3) 0.0443(19) Uani 1 1 d . . . . .
H48 H 0.690856 0.786073 0.263606 0.053 Uiso 1 1 calc R U . . .
C19 C 0.1867(4) 0.7842(7) 0.5318(3) 0.0388(18) Uani 1 1 d . . . . .
C17 C 0.2921(4) 0.8791(6) 0.4845(3) 0.0363(17) Uani 1 1 d . . . . .
H17A H 0.333135 0.942237 0.488469 0.044 Uiso 1 1 calc R U . . .
H17B H 0.256557 0.897306 0.452196 0.044 Uiso 1 1 calc R U . . .
C4 C 0.2087(4) 0.2097(6) 0.4623(3) 0.0382(17) Uani 1 1 d . . . . .
H4 H 0.260484 0.224290 0.458474 0.046 Uiso 1 1 calc R U . . .
C45 C 0.6587(5) 1.1282(7) 0.2609(3) 0.049(2) Uani 1 1 d . . . . .
H45 H 0.649805 1.214524 0.259970 0.059 Uiso 1 1 calc R U . . .
C5 C 0.1642(5) 0.1314(7) 0.4269(3) 0.045(2) Uani 1 1 d . . . . .
H5 H 0.185459 0.095631 0.399487 0.054 Uiso 1 1 calc R U . . .
C6 C 0.0865(5) 0.1061(7) 0.4324(3) 0.050(2) Uani 1 1 d . . . . .
H6 H 0.056014 0.051829 0.409180 0.060 Uiso 1 1 calc R U . . .
C47 C 0.6960(5) 0.9415(8) 0.2205(3) 0.053(2) Uani 1 1 d . . . . .
H47 H 0.712998 0.901212 0.192473 0.063 Uiso 1 1 calc R U . . .
C23 C 0.1184(5) 0.6442(8) 0.5837(4) 0.059(2) Uani 1 1 d . . . . .
H23 H 0.108779 0.615820 0.616119 0.071 Uiso 1 1 calc R U . . .
C46 C 0.6841(5) 1.0698(8) 0.2188(3) 0.057(2) Uani 1 1 d . . . . .
H46 H 0.692908 1.116338 0.189824 0.068 Uiso 1 1 calc R U . . .
C22 C 0.0795(5) 0.5941(8) 0.5381(4) 0.061(2) Uani 1 1 d . . . . .
H22 H 0.044622 0.528204 0.539594 0.073 Uiso 1 1 calc R U . . .
C15 C 0.4617(5) 0.6730(9) 0.8575(3) 0.061(2) Uani 1 1 d . . . . .
H15 H 0.478493 0.733056 0.883107 0.073 Uiso 1 1 calc R U . . .
C21 C 0.0911(5) 0.6394(8) 0.4895(4) 0.057(2) Uani 1 1 d . . . . .
H21 H 0.062770 0.605648 0.458948 0.069 Uiso 1 1 calc R U . . .
C18 C 0.2467(5) 0.8904(7) 0.5310(3) 0.047(2) Uani 1 1 d . . . . .
H18A H 0.283632 0.888919 0.563583 0.056 Uiso 1 1 calc R U . . .
H18B H 0.219648 0.970654 0.528842 0.056 Uiso 1 1 calc R U . . .
C12 C 0.4129(6) 0.4969(8) 0.7820(3) 0.062(3) Uani 1 1 d . . . . .
H12 H 0.395873 0.435965 0.756906 0.075 Uiso 1 1 calc R U . . .
C24 C 0.1735(5) 0.7403(8) 0.5802(3) 0.058(2) Uani 1 1 d . . . . .
H24 H 0.201408 0.774693 0.610817 0.070 Uiso 1 1 calc R U . . .
C20 C 0.1447(5) 0.7352(8) 0.4865(3) 0.056(2) Uani 1 1 d . . . . .
H20 H 0.152222 0.766032 0.453991 0.067 Uiso 1 1 calc R U . . .
C7 C 0.0558(5) 0.1620(8) 0.4723(3) 0.055(2) Uani 1 1 d . . . . .
H7 H 0.004133 0.146443 0.476108 0.066 Uiso 1 1 calc R U . . .
C14 C 0.4006(6) 0.5944(11) 0.8632(4) 0.074(3) Uani 1 1 d . . . . .
H14 H 0.376311 0.599957 0.892690 0.089 Uiso 1 1 calc R U . . .
C13 C 0.3759(6) 0.5076(10) 0.8247(4) 0.081(3) Uani 1 1 d . . . . .
H13 H 0.333566 0.455630 0.827649 0.097 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
Ni1 S2 2.206(3) . ?
Ni1 S1 2.213(2) . ?
Ni1 S5 2.221(2) 3_666 ?
Ni1 S6 2.225(2) 3_666 ?
Ni1 Ni3 2.869(2) 3_666 ?
Ni2 S1 2.196(2) . ?
Ni2 S4 2.198(2) . ?
Ni2 S3 2.217(2) . ?
Ni2 S2 2.220(2) . ?
Ni2 Ni3 2.919(3) . ?
Ni3 S4 2.205(2) . ?
Ni3 S5 2.207(2) . ?
Ni3 S6 2.213(3) . ?
Ni3 S3 2.216(3) . ?
S5 C33 1.841(6) . ?
S4 C25 1.840(7) . ?
S6 C41 1.848(7) . ?
S3 C17 1.857(7) . ?
S2 C9 1.844(7) . ?
S1 C1 1.850(6) . ?
C35 C40 1.398(9) . ?
C35 C36 1.405(9) . ?
C35 C34 1.517(8) . ?
C33 C34 1.548(8) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C27 C32 1.378(8) . ?
C27 C28 1.406(8) . ?
C27 C26 1.522(8) . ?
C29 C30 1.378(9) . ?
C29 C28 1.405(9) . ?
C29 H29 0.9300 . ?
C3 C4 1.378(10) . ?
C3 C8 1.394(9) . ?
C3 C2 1.515(9) . ?
C9 C10 1.528(8) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C32 C31 1.409(9) . ?
C32 H32 0.9300 . ?
C11 C12 1.371(11) . ?
C11 C16 1.405(10) . ?
C11 C10 1.485(10) . ?
C28 H28 0.9300 . ?
C26 C25 1.551(8) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C43 C48 1.389(10) . ?
C43 C44 1.402(9) . ?
C43 C42 1.523(9) . ?
C38 C37 1.354(10) . ?
C38 C39 1.410(10) . ?
C38 H38 0.9300 . ?
C1 C2 1.523(9) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C40 C39 1.387(9) . ?
C40 H40 0.9300 . ?
C36 C37 1.393(10) . ?
C36 H36 0.9300 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C41 C42 1.515(9) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C30 C31 1.394(9) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C37 H37 0.9300 . ?
C8 C7 1.412(10) . ?
C8 H8 0.9300 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C16 C15 1.368(11) . ?
C16 H16 0.9300 . ?
C39 H39 0.9300 . ?
C44 C45 1.395(10) . ?
C44 H44 0.9300 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C48 C47 1.377(10) . ?
C48 H48 0.9300 . ?
C19 C20 1.372(10) . ?
C19 C24 1.388(11) . ?
C19 C18 1.536(10) . ?
C17 C18 1.542(10) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C4 C5 1.374(10) . ?
C4 H4 0.9300 . ?
C45 C46 1.384(11) . ?
C45 H45 0.9300 . ?
C5 C6 1.401(11) . ?
C5 H5 0.9300 . ?
C6 C7 1.369(11) . ?
C6 H6 0.9300 . ?
C47 C46 1.379(11) . ?
C47 H47 0.9300 . ?
C23 C22 1.364(12) . ?
C23 C24 1.410(11) . ?
C23 H23 0.9300 . ?
C46 H46 0.9300 . ?
C22 C21 1.387(11) . ?
C22 H22 0.9300 . ?
C15 C14 1.372(12) . ?
C15 H15 0.9300 . ?
C21 C20 1.389(11) . ?
C21 H21 0.9300 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C12 C13 1.366(13) . ?
C12 H12 0.9300 . ?
C24 H24 0.9300 . ?
C20 H20 0.9300 . ?
C7 H7 0.9300 . ?
C14 C13 1.372(13) . ?
C14 H14 0.9300 . ?
C13 H13 0.9300 . ?

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
S2 Ni1 S1 81.74(8) . . ?
S2 Ni1 S5 97.52(8) . 3_666 ?
S1 Ni1 S5 174.06(7) . 3_666 ?
S2 Ni1 S6 172.94(7) . 3_666 ?
S1 Ni1 S6 98.86(8) . 3_666 ?
S5 Ni1 S6 82.61(8) 3_666 3_666 ?
S2 Ni1 Ni3 125.72(7) . 3_666 ?
S1 Ni1 Ni3 135.43(7) . 3_666 ?
S5 Ni1 Ni3 49.41(6) 3_666 3_666 ?
S6 Ni1 Ni3 49.56(7) 3_666 3_666 ?
S1 Ni2 S4 177.58(7) . . ?
S1 Ni2 S3 98.57(8) . . ?
S4 Ni2 S3 81.44(8) . . ?
S1 Ni2 S2 81.80(8) . . ?
S4 Ni2 S2 98.66(8) . . ?
S3 Ni2 S2 169.16(7) . . ?
S1 Ni2 Ni3 132.99(6) . . ?
S4 Ni2 Ni3 48.58(5) . . ?
S3 Ni2 Ni3 48.81(7) . . ?
S2 Ni2 Ni3 123.84(8) . . ?
S4 Ni3 S5 179.01(7) . . ?
S4 Ni3 S6 97.80(8) . . ?
S5 Ni3 S6 83.19(8) . . ?
S4 Ni3 S3 81.29(8) . . ?
S5 Ni3 S3 97.76(8) . . ?
S6 Ni3 S3 169.67(7) . . ?
S4 Ni3 Ni1 130.99(6) . 3_666 ?
S5 Ni3 Ni1 49.84(6) . 3_666 ?
S6 Ni3 Ni1 49.90(6) . 3_666 ?
S3 Ni3 Ni1 123.63(7) . 3_666 ?
S4 Ni3 Ni2 48.38(7) . . ?
S5 Ni3 Ni2 131.11(7) . . ?
S6 Ni3 Ni2 123.54(6) . . ?
S3 Ni3 Ni2 48.82(5) . . ?
Ni1 Ni3 Ni2 113.68(6) 3_666 . ?
C33 S5 Ni3 114.5(2) . . ?
C33 S5 Ni1 115.0(2) . 3_666 ?
Ni3 S5 Ni1 80.75(7) . 3_666 ?
C25 S4 Ni2 111.9(2) . . ?
C25 S4 Ni3 114.7(2) . . ?
Ni2 S4 Ni3 83.04(8) . . ?
C41 S6 Ni3 109.8(2) . . ?
C41 S6 Ni1 105.4(2) . 3_666 ?
Ni3 S6 Ni1 80.54(6) . 3_666 ?
C17 S3 Ni3 104.9(2) . . ?
C17 S3 Ni2 108.2(2) . . ?
Ni3 S3 Ni2 82.37(9) . . ?
C9 S2 Ni1 102.7(2) . . ?
C9 S2 Ni2 107.6(2) . . ?
Ni1 S2 Ni2 87.05(8) . . ?
C1 S1 Ni2 113.7(2) . . ?
C1 S1 Ni1 114.5(2) . . ?
Ni2 S1 Ni1 87.49(9) . . ?
C40 C35 C36 118.0(6) . . ?
C40 C35 C34 121.7(6) . . ?
C36 C35 C34 120.3(6) . . ?
C34 C33 S5 110.5(4) . . ?
C34 C33 H33A 109.6 . . ?
S5 C33 H33A 109.6 . . ?
C34 C33 H33B 109.6 . . ?
S5 C33 H33B 109.6 . . ?
H33A C33 H33B 108.1 . . ?
C35 C34 C33 113.5(5) . . ?
C35 C34 H34A 108.9 . . ?
C33 C34 H34A 108.9 . . ?
C35 C34 H34B 108.9 . . ?
C33 C34 H34B 108.9 . . ?
H34A C34 H34B 107.7 . . ?
C32 C27 C28 118.8(6) . . ?
C32 C27 C26 120.4(5) . . ?
C28 C27 C26 120.8(5) . . ?
C30 C29 C28 120.3(6) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C4 C3 C8 116.9(7) . . ?
C4 C3 C2 123.6(6) . . ?
C8 C3 C2 119.4(6) . . ?
C10 C9 S2 111.3(5) . . ?
C10 C9 H9A 109.4 . . ?
S2 C9 H9A 109.4 . . ?
C10 C9 H9B 109.4 . . ?
S2 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
C27 C32 C31 120.7(6) . . ?
C27 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C12 C11 C16 116.3(7) . . ?
C12 C11 C10 121.2(7) . . ?
C16 C11 C10 122.4(7) . . ?
C29 C28 C27 120.5(6) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C27 C26 C25 114.3(5) . . ?
C27 C26 H26A 108.7 . . ?
C25 C26 H26A 108.7 . . ?
C27 C26 H26B 108.7 . . ?
C25 C26 H26B 108.7 . . ?
H26A C26 H26B 107.6 . . ?
C48 C43 C44 117.5(7) . . ?
C48 C43 C42 121.4(6) . . ?
C44 C43 C42 120.9(7) . . ?
C37 C38 C39 119.1(7) . . ?
C37 C38 H38 120.4 . . ?
C39 C38 H38 120.4 . . ?
C2 C1 S1 110.0(4) . . ?
C2 C1 H1A 109.7 . . ?
S1 C1 H1A 109.7 . . ?
C2 C1 H1B 109.7 . . ?
S1 C1 H1B 109.7 . . ?
H1A C1 H1B 108.2 . . ?
C39 C40 C35 120.6(6) . . ?
C39 C40 H40 119.7 . . ?
C35 C40 H40 119.7 . . ?
C37 C36 C35 120.5(7) . . ?
C37 C36 H36 119.7 . . ?
C35 C36 H36 119.7 . . ?
C11 C10 C9 112.4(6) . . ?
C11 C10 H10A 109.1 . . ?
C9 C10 H10A 109.1 . . ?
C11 C10 H10B 109.1 . . ?
C9 C10 H10B 109.1 . . ?
H10A C10 H10B 107.8 . . ?
C42 C41 S6 110.2(4) . . ?
C42 C41 H41A 109.6 . . ?
S6 C41 H41A 109.6 . . ?
C42 C41 H41B 109.6 . . ?
S6 C41 H41B 109.6 . . ?
H41A C41 H41B 108.1 . . ?
C29 C30 C31 119.5(6) . . ?
C29 C30 H30 120.2 . . ?
C31 C30 H30 120.2 . . ?
C30 C31 C32 120.2(6) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 H31 119.9 . . ?
C38 C37 C36 121.3(7) . . ?
C38 C37 H37 119.3 . . ?
C36 C37 H37 119.3 . . ?
C3 C8 C7 121.1(7) . . ?
C3 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C26 C25 S4 108.6(4) . . ?
C26 C25 H25A 110.0 . . ?
S4 C25 H25A 110.0 . . ?
C26 C25 H25B 110.0 . . ?
S4 C25 H25B 110.0 . . ?
H25A C25 H25B 108.4 . . ?
C3 C2 C1 115.0(5) . . ?
C3 C2 H2A 108.5 . . ?
C1 C2 H2A 108.5 . . ?
C3 C2 H2B 108.5 . . ?
C1 C2 H2B 108.5 . . ?
H2A C2 H2B 107.5 . . ?
C15 C16 C11 121.8(8) . . ?
C15 C16 H16 119.1 . . ?
C11 C16 H16 119.1 . . ?
C40 C39 C38 120.4(7) . . ?
C40 C39 H39 119.8 . . ?
C38 C39 H39 119.8 . . ?
C45 C44 C43 120.3(7) . . ?
C45 C44 H44 119.8 . . ?
C43 C44 H44 119.8 . . ?
C41 C42 C43 115.7(5) . . ?
C41 C42 H42A 108.4 . . ?
C43 C42 H42A 108.4 . . ?
C41 C42 H42B 108.4 . . ?
C43 C42 H42B 108.4 . . ?
H42A C42 H42B 107.4 . . ?
C47 C48 C43 121.8(7) . . ?
C47 C48 H48 119.1 . . ?
C43 C48 H48 119.1 . . ?
C20 C19 C24 119.8(8) . . ?
C20 C19 C18 122.1(7) . . ?
C24 C19 C18 118.1(7) . . ?
C18 C17 S3 114.1(5) . . ?
C18 C17 H17A 108.7 . . ?
S3 C17 H17A 108.7 . . ?
C18 C17 H17B 108.7 . . ?
S3 C17 H17B 108.7 . . ?
H17A C17 H17B 107.6 . . ?
C5 C4 C3 123.2(7) . . ?
C5 C4 H4 118.4 . . ?
C3 C4 H4 118.4 . . ?
C46 C45 C44 120.8(7) . . ?
C46 C45 H45 119.6 . . ?
C44 C45 H45 119.6 . . ?
C4 C5 C6 119.4(8) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
C7 C6 C5 119.3(8) . . ?
C7 C6 H6 120.4 . . ?
C5 C6 H6 120.4 . . ?
C48 C47 C46 120.6(8) . . ?
C48 C47 H47 119.7 . . ?
C46 C47 H47 119.7 . . ?
C22 C23 C24 118.1(8) . . ?
C22 C23 H23 121.0 . . ?
C24 C23 H23 121.0 . . ?
C47 C46 C45 118.9(8) . . ?
C47 C46 H46 120.6 . . ?
C45 C46 H46 120.6 . . ?
C23 C22 C21 121.4(8) . . ?
C23 C22 H22 119.3 . . ?
C21 C22 H22 119.3 . . ?
C16 C15 C14 120.0(9) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C22 C21 C20 120.1(9) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C19 C18 C17 112.6(6) . . ?
C19 C18 H18A 109.1 . . ?
C17 C18 H18A 109.1 . . ?
C19 C18 H18B 109.1 . . ?
C17 C18 H18B 109.1 . . ?
H18A C18 H18B 107.8 . . ?
C13 C12 C11 122.3(9) . . ?
C13 C12 H12 118.9 . . ?
C11 C12 H12 118.9 . . ?
C19 C24 C23 120.9(8) . . ?
C19 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
C19 C20 C21 119.7(8) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C6 C7 C8 120.1(8) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
C13 C14 C15 119.1(9) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 H14 120.4 . . ?
C12 C13 C14 120.5(10) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?

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
Ni3 S5 C33 C34 86.3(4) . . . . ?
Ni1 S5 C33 C34 177.4(4) 3_666 . . . ?
C40 C35 C34 C33 62.2(8) . . . . ?
C36 C35 C34 C33 -117.8(7) . . . . ?
S5 C33 C34 C35 178.4(4) . . . . ?
Ni1 S2 C9 C10 73.1(5) . . . . ?
Ni2 S2 C9 C10 164.0(4) . . . . ?
C28 C27 C32 C31 -0.9(10) . . . . ?
C26 C27 C32 C31 176.8(7) . . . . ?
C30 C29 C28 C27 0.4(11) . . . . ?
C32 C27 C28 C29 0.0(10) . . . . ?
C26 C27 C28 C29 -177.7(6) . . . . ?
C32 C27 C26 C25 122.3(7) . . . . ?
C28 C27 C26 C25 -60.1(8) . . . . ?
Ni2 S1 C1 C2 -170.2(4) . . . . ?
Ni1 S1 C1 C2 91.3(5) . . . . ?
C36 C35 C40 C39 -0.7(10) . . . . ?
C34 C35 C40 C39 179.3(6) . . . . ?
C40 C35 C36 C37 1.3(10) . . . . ?
C34 C35 C36 C37 -178.7(6) . . . . ?
C12 C11 C10 C9 82.2(9) . . . . ?
C16 C11 C10 C9 -93.7(8) . . . . ?
S2 C9 C10 C11 -173.4(5) . . . . ?
Ni3 S6 C41 C42 -167.3(4) . . . . ?
Ni1 S6 C41 C42 -82.0(5) 3_666 . . . ?
C28 C29 C30 C31 0.1(12) . . . . ?
C29 C30 C31 C32 -0.9(12) . . . . ?
C27 C32 C31 C30 1.4(12) . . . . ?
C39 C38 C37 C36 -0.8(11) . . . . ?
C35 C36 C37 C38 -0.6(11) . . . . ?
C4 C3 C8 C7 0.4(10) . . . . ?
C2 C3 C8 C7 -175.3(7) . . . . ?
C27 C26 C25 S4 171.5(4) . . . . ?
Ni2 S4 C25 C26 -88.4(4) . . . . ?
Ni3 S4 C25 C26 179.3(3) . . . . ?
C4 C3 C2 C1 46.9(9) . . . . ?
C8 C3 C2 C1 -137.7(6) . . . . ?
S1 C1 C2 C3 -171.7(5) . . . . ?
C12 C11 C16 C15 0.7(12) . . . . ?
C10 C11 C16 C15 176.8(7) . . . . ?
C35 C40 C39 C38 -0.6(11) . . . . ?
C37 C38 C39 C40 1.4(11) . . . . ?
C48 C43 C44 C45 0.9(11) . . . . ?
C42 C43 C44 C45 176.5(7) . . . . ?
S6 C41 C42 C43 178.7(5) . . . . ?
C48 C43 C42 C41 -131.1(7) . . . . ?
C44 C43 C42 C41 53.4(9) . . . . ?
C44 C43 C48 C47 0.1(11) . . . . ?
C42 C43 C48 C47 -175.5(7) . . . . ?
Ni3 S3 C17 C18 -143.0(5) . . . . ?
Ni2 S3 C17 C18 -56.2(6) . . . . ?
C8 C3 C4 C5 0.4(10) . . . . ?
C2 C3 C4 C5 175.9(6) . . . . ?
C43 C44 C45 C46 -1.4(12) . . . . ?
C3 C4 C5 C6 -1.3(11) . . . . ?
C4 C5 C6 C7 1.4(11) . . . . ?
C43 C48 C47 C46 -0.5(12) . . . . ?
C48 C47 C46 C45 0.0(13) . . . . ?
C44 C45 C46 C47 0.9(13) . . . . ?
C24 C23 C22 C21 -2.7(14) . . . . ?
C11 C16 C15 C14 -0.4(13) . . . . ?
C23 C22 C21 C20 2.0(14) . . . . ?
C20 C19 C18 C17 -36.3(10) . . . . ?
C24 C19 C18 C17 145.7(7) . . . . ?
S3 C17 C18 C19 -51.6(8) . . . . ?
C16 C11 C12 C13 0.2(13) . . . . ?
C10 C11 C12 C13 -175.9(8) . . . . ?
C20 C19 C24 C23 1.1(12) . . . . ?
C18 C19 C24 C23 179.1(7) . . . . ?
C22 C23 C24 C19 1.2(13) . . . . ?
C24 C19 C20 C21 -1.9(12) . . . . ?
C18 C19 C20 C21 -179.8(7) . . . . ?
C22 C21 C20 C19 0.4(13) . . . . ?
C5 C6 C7 C8 -0.7(12) . . . . ?
C3 C8 C7 C6 -0.2(12) . . . . ?
C16 C15 C14 C13 -0.9(14) . . . . ?
C11 C12 C13 C14 -1.5(16) . . . . ?
C15 C14 C13 C12 1.9(16) . . . . ?

_refine_diff_density_max         0.970
_refine_diff_density_min         -1.504
_refine_diff_density_rms         0.330



