# Supplementary Information (SI) for Nanoscale.
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2386847'
loop_
_audit_author_name
_audit_author_address
'Narcis Avarvari'
;CNRS University of Angers
France
;
_audit_update_record             
;
2024-09-26 deposited with the CCDC.	2024-11-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/4
_shelx_SHELXL_version_number     2016/4
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H36 N, C16 H24 Ni S8'
_chemical_formula_sum            'C32 H60 N Ni S8'
_chemical_formula_weight         774.00

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 '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                   14.6673(5)
_cell_length_b                   17.9434(3)
_cell_length_c                   16.4154(5)
_cell_angle_alpha                90
_cell_angle_beta                 115.109(4)
_cell_angle_gamma                90
_cell_volume                     3912.0(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150.01(10)
_cell_measurement_reflns_used    12636
_cell_measurement_theta_min      3.7930
_cell_measurement_theta_max      73.3570

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_F_000             1660
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    4.868
_shelx_estimated_absorpt_T_min   0.414
_shelx_estimated_absorpt_T_max   0.668
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.56267
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41r (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.755
_oxdiff_exptl_absorpt_empirical_full_max 1.667
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150.01(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 5.1990
_diffrn_reflns_number            35475
_diffrn_reflns_av_unetI/netI     0.0271
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.328
_diffrn_reflns_theta_max         73.662
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7798
_reflns_number_gt                6623
_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       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics    'DIAMOND 3.2k (Crystal Impact GbR, 2014)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_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)+(0.0739P)²+5.6892P] 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         7798
_refine_ls_number_parameters     418
_refine_ls_number_restraints     56
_refine_ls_R_factor_all          0.0706
_refine_ls_R_factor_gt           0.0619
_refine_ls_wR_factor_ref         0.1677
_refine_ls_wR_factor_gt          0.1601
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.060
_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
N1 N -0.0989(2) 0.78370(19) 1.17392(19) 0.0516(7) Uani 1 1 d . . . . .
C1 C -0.1534(3) 0.7544(2) 1.0785(2) 0.0527(8) Uani 1 1 d . . . . .
H1A H -0.102497 0.733919 1.059832 0.063 Uiso 1 1 calc R U . . .
H1B H -0.186042 0.797079 1.038429 0.063 Uiso 1 1 calc R U . . .
C2 C -0.2331(3) 0.6947(3) 1.0628(3) 0.0636(10) Uani 1 1 d . . . . .
H2A H -0.201982 0.651063 1.101615 0.076 Uiso 1 1 calc R U . . .
H2B H -0.286214 0.714527 1.078984 0.076 Uiso 1 1 calc R U . . .
C3 C -0.2793(3) 0.6710(3) 0.9647(3) 0.0686(11) Uani 1 1 d . . . . .
H3A H -0.308302 0.715265 0.926475 0.082 Uiso 1 1 calc R U . . .
H3B H -0.225637 0.650891 0.949421 0.082 Uiso 1 1 calc R U . . .
C4 C -0.3605(4) 0.6128(3) 0.9436(4) 0.0837(15) Uani 1 1 d . . . . .
H4A H -0.387496 0.599654 0.879713 0.126 Uiso 1 1 calc R U . . .
H4B H -0.331979 0.568286 0.980204 0.126 Uiso 1 1 calc R U . . .
H4C H -0.414683 0.632691 0.957247 0.126 Uiso 1 1 calc R U . . .
C5 C -0.0403(3) 0.7228(2) 1.2389(3) 0.0578(9) Uani 1 1 d . . . . .
H5A H -0.010804 0.744020 1.300388 0.069 Uiso 1 1 calc R U . . .
H5B H -0.088299 0.683428 1.237424 0.069 Uiso 1 1 calc R U . . .
C6 C 0.0420(4) 0.6873(3) 1.2223(3) 0.0727(13) Uani 1 1 d . . . . .
H6A H 0.090660 0.725561 1.222500 0.087 Uiso 1 1 calc R U . . .
H6B H 0.013863 0.662292 1.162968 0.087 Uiso 1 1 calc R U . . .
C7 C 0.0942(3) 0.6308(3) 1.2961(3) 0.0679(11) Uani 1 1 d . . . . .
H7A H 0.113638 0.655684 1.354969 0.081 Uiso 1 1 calc R U . . .
H7B H 0.045588 0.590953 1.291382 0.081 Uiso 1 1 calc R U . . .
C8 C 0.1838(5) 0.5966(4) 1.2946(4) 0.0976(19) Uani 1 1 d . . . . .
H8A H 0.212623 0.561022 1.344312 0.146 Uiso 1 1 calc R U . . .
H8B H 0.165299 0.570471 1.237310 0.146 Uiso 1 1 calc R U . . .
H8C H 0.233489 0.635334 1.301027 0.146 Uiso 1 1 calc R U . . .
C9 C -0.0295(3) 0.8451(2) 1.1704(2) 0.0550(9) Uani 1 1 d . . . . .
H9A H 0.018093 0.823310 1.148593 0.066 Uiso 1 1 calc R U . . .
H9B H -0.070559 0.882568 1.125588 0.066 Uiso 1 1 calc R U . . .
C10 C 0.0309(4) 0.8848(3) 1.2585(3) 0.0733(13) Uani 1 1 d . . . . .
H10A H -0.015539 0.909075 1.279942 0.088 Uiso 1 1 calc R U . . .
H10B H 0.071989 0.848096 1.304454 0.088 Uiso 1 1 calc R U . . .
C11 C 0.0982(4) 0.9422(3) 1.2468(3) 0.0682(11) Uani 1 1 d . . . . .
H11A H 0.057131 0.975159 1.196133 0.082 Uiso 1 1 calc R U . . .
H11B H 0.147896 0.916710 1.230364 0.082 Uiso 1 1 calc R U . . .
C12 C 0.1539(4) 0.9894(3) 1.3287(4) 0.0866(15) Uani 1 1 d . . . . .
H12A H 0.196258 1.025513 1.315792 0.130 Uiso 1 1 calc R U . . .
H12B H 0.105504 1.016078 1.344678 0.130 Uiso 1 1 calc R U . . .
H12C H 0.196410 0.957538 1.378963 0.130 Uiso 1 1 calc R U . . .
C13 C -0.1730(3) 0.8138(3) 1.2090(3) 0.0622(10) Uani 1 1 d . . . . .
H13A H -0.215736 0.772086 1.211821 0.075 Uiso 1 1 calc R U . . .
H13B H -0.134159 0.831972 1.271245 0.075 Uiso 1 1 calc R U . . .
C14 C -0.2413(4) 0.8763(3) 1.1543(4) 0.0766(13) Uani 1 1 d . . . . .
H14A H -0.282079 0.858536 1.092237 0.092 Uiso 1 1 calc R U . . .
H14B H -0.199655 0.918588 1.151098 0.092 Uiso 1 1 calc R U . . .
C15 C -0.3119(4) 0.9030(4) 1.1959(4) 0.0989(19) Uani 1 1 d . . . . .
H15A H -0.270295 0.918999 1.258613 0.119 Uiso 1 1 calc R U . . .
H15B H -0.349227 0.947274 1.162127 0.119 Uiso 1 1 calc R U . . .
C16 C -0.3847(6) 0.8477(5) 1.1968(6) 0.133(3) Uani 1 1 d . . . . .
H16A H -0.426246 0.869394 1.224275 0.199 Uiso 1 1 calc R U . . .
H16B H -0.427893 0.832445 1.134931 0.199 Uiso 1 1 calc R U . . .
H16C H -0.348792 0.804110 1.231624 0.199 Uiso 1 1 calc R U . . .
NI1 Ni 0.000000 1.000000 1.000000 0.0455(2) Uani 1 2 d S . P . .
C3A C -0.2298(3) 0.9807(2) 0.9285(3) 0.0607(10) Uani 1 1 d . . . . .
C4A C -0.2035(3) 0.9211(2) 0.8950(2) 0.0535(8) Uani 1 1 d . . . . .
C5A C -0.4508(6) 0.8670(4) 0.8935(4) 0.114(2) Uani 1 1 d D . . . .
H5A1 H -0.384421 0.849857 0.938834 0.136 Uiso 1 1 calc R U . A 1
H5A2 H -0.482328 0.825876 0.850412 0.136 Uiso 1 1 calc R U . A 1
C6A C -0.5168(6) 0.8895(7) 0.9383(10) 0.204(6) Uani 1 1 d . . . . .
H6A1 H -0.526748 0.846813 0.970873 0.305 Uiso 1 1 calc R U . . .
H6A2 H -0.484627 0.930186 0.980723 0.305 Uiso 1 1 calc R U . . .
H6A3 H -0.582076 0.906318 0.892713 0.305 Uiso 1 1 calc R U . . .
C7A C -0.4040(5) 0.9754(4) 0.7134(4) 0.105(2) Uani 1 1 d D . . . .
H7A1 H -0.453935 1.012961 0.712241 0.126 Uiso 1 1 calc R U . B 1
H7A2 H -0.336465 0.998677 0.740694 0.126 Uiso 1 1 calc R U . B 1
C8A C -0.4256(6) 0.9529(5) 0.6257(5) 0.144(4) Uani 1 1 d . . . . .
H8A1 H -0.423607 0.996193 0.590121 0.216 Uiso 1 1 calc R U . . .
H8A2 H -0.375595 0.916163 0.626839 0.216 Uiso 1 1 calc R U . . .
H8A3 H -0.492872 0.930424 0.598433 0.216 Uiso 1 1 calc R U . . .
S1A S -0.35183(9) 1.00613(9) 0.91540(12) 0.1022(6) Uani 1 1 d . . . . .
S2A S -0.28670(9) 0.85431(6) 0.82100(9) 0.0732(3) Uani 1 1 d . . . . .
S3A S -0.13851(8) 1.04340(6) 0.99496(7) 0.0649(3) Uani 1 1 d . . . . .
S4A S -0.07801(7) 0.90538(5) 0.91957(6) 0.0516(2) Uani 1 1 d . . . . .
NI2 Ni 0.000000 1.000000 1.500000 0.0464(2) Uani 1 2 d S . P . .
C3B C 0.1111(3) 0.8498(2) 1.5246(2) 0.0509(8) Uani 1 1 d . . . . .
C4B C 0.1865(3) 0.8984(2) 1.5644(3) 0.0528(8) Uani 1 1 d . . . . .
C5B C 0.2802(6) 0.7200(5) 1.6796(5) 0.131(3) Uani 1 1 d D . . . .
H5B1 H 0.277377 0.769498 1.705060 0.157 Uiso 1 1 calc R U . C 1
H5B2 H 0.230203 0.687509 1.687775 0.157 Uiso 1 1 calc R U . C 1
C6B C 0.3803(10) 0.6885(7) 1.7294(8) 0.251(8) Uani 1 1 d . . . . .
H6B1 H 0.394378 0.684454 1.793209 0.376 Uiso 1 1 calc R U . . .
H6B2 H 0.383378 0.638939 1.705673 0.376 Uiso 1 1 calc R U . . .
H6B3 H 0.430590 0.720993 1.722971 0.376 Uiso 1 1 calc R U . . .
C7B C 0.2941(5) 0.7913(4) 1.4625(5) 0.105(2) Uani 1 1 d D . . . .
H7B1 H 0.232127 0.821131 1.431093 0.126 Uiso 1 1 calc R U . D 1
H7B2 H 0.282108 0.740540 1.436483 0.126 Uiso 1 1 calc R U . D 1
C8B C 0.3786(10) 0.8261(10) 1.4518(11) 0.309(11) Uani 1 1 d D . . . .
H8B1 H 0.363379 0.829106 1.387696 0.464 Uiso 1 1 calc R U . . .
H8B2 H 0.389681 0.876335 1.477583 0.464 Uiso 1 1 calc R U . . .
H8B3 H 0.439466 0.796061 1.482952 0.464 Uiso 1 1 calc R U . . .
S1B S 0.11898(8) 0.75267(6) 1.51397(9) 0.0656(3) Uani 1 1 d . . . . .
S2B S 0.31574(8) 0.87740(7) 1.61592(10) 0.0779(4) Uani 1 1 d . . . . .
S3B S -0.01230(7) 0.88193(5) 1.47443(7) 0.0535(2) Uani 1 1 d . . . . .
S4B S 0.16063(7) 0.99255(5) 1.56762(7) 0.0554(2) Uani 1 1 d . . . . .
C1A C -0.4389(5) 0.9323(4) 0.8467(5) 0.0479(16) Uani 0.5 1 d D U P E 1
H1A1 H -0.506961 0.955769 0.816287 0.058 Uiso 0.5 1 calc R U P E 1
C2A C -0.4067(6) 0.9089(4) 0.7700(5) 0.0485(17) Uani 0.5 1 d D U P E 1
H2A1 H -0.459747 0.874252 0.728984 0.058 Uiso 0.5 1 calc R U P E 1
C1B C 0.2513(5) 0.7286(4) 1.5789(5) 0.0406(14) Uani 0.5 1 d D U P F 1
H1B1 H 0.262588 0.679229 1.556438 0.049 Uiso 0.5 1 calc R U P F 1
C2B C 0.3199(5) 0.7879(4) 1.5586(5) 0.0420(14) Uani 0.5 1 d . U P F 1
H2B1 H 0.390680 0.769212 1.588773 0.050 Uiso 0.5 1 calc R U P F 1
C1C C -0.4195(14) 0.9597(12) 0.8033(11) 0.142(6) Uani 0.5 1 d D U P E 2
H1C H -0.492672 0.968376 0.786058 0.170 Uiso 0.5 1 calc R U P E 2
C2C C -0.4078(13) 0.8898(11) 0.8118(12) 0.129(6) Uani 0.5 1 d D U P E 2
H2C H -0.459124 0.868589 0.754293 0.155 Uiso 0.5 1 calc R U P E 2
C1D C 0.2597(14) 0.7516(10) 1.5423(12) 0.133(6) Uani 0.5 1 d D U P F 2
H1D H 0.277728 0.697698 1.544067 0.159 Uiso 0.5 1 calc R U P F 2
C2D C 0.3105(17) 0.7749(12) 1.6186(15) 0.171(8) Uani 0.5 1 d D U P F 2
H2D H 0.380562 0.759207 1.630793 0.205 Uiso 0.5 1 calc R U P F 2


_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
N1 C5 1.514(5) . ?
N1 C9 1.518(5) . ?
N1 C1 1.519(5) . ?
N1 C13 1.529(5) . ?
C1 C2 1.525(6) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.519(6) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.509(7) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.489(6) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.514(6) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.460(7) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.516(6) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.494(6) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.504(7) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.517(7) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.540(7) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.463(10) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
NI1 S3A 2.1442(10) 3_577 ?
NI1 S3A 2.1442(10) . ?
NI1 S4A 2.1571(9) . ?
NI1 S4A 2.1572(9) 3_577 ?
C3A C4A 1.333(6) . ?
C3A S3A 1.734(4) . ?
C3A S1A 1.769(4) . ?
C4A S4A 1.732(4) . ?
C4A S2A 1.772(4) . ?
C5A C1A 1.451(10) . ?
C5A C6A 1.499(12) . ?
C5A C2C 1.756(15) . ?
C5A H5A1 0.9900 . ?
C5A H5A2 0.9900 . ?
C6A H6A1 0.9800 . ?
C6A H6A2 0.9800 . ?
C6A H6A3 0.9800 . ?
C7A C8A 1.397(10) . ?
C7A C2A 1.522(10) . ?
C7A C1C 1.610(16) . ?
C7A H7A1 0.9900 . ?
C7A H7A2 0.9900 . ?
C8A H8A1 0.9800 . ?
C8A H8A2 0.9800 . ?
C8A H8A3 0.9800 . ?
S1A C1A 1.854(7) . ?
S1A C1C 1.875(18) . ?
S2A C2C 1.832(19) . ?
S2A C2A 1.873(8) . ?
NI2 S4B 2.1404(10) 3_578 ?
NI2 S4B 2.1404(10) . ?
NI2 S3B 2.1524(10) . ?
NI2 S3B 2.1524(10) 3_578 ?
C3B C4B 1.340(5) . ?
C3B S3B 1.739(4) . ?
C3B S1B 1.759(4) . ?
C4B S4B 1.737(4) . ?
C4B S2B 1.758(4) . ?
C5B C6B 1.458(12) . ?
C5B C1B 1.530(9) . ?
C5B C2D 1.596(16) . ?
C5B H5B1 0.9900 . ?
C5B H5B2 0.9900 . ?
C6B H6B1 0.9800 . ?
C6B H6B2 0.9800 . ?
C6B H6B3 0.9800 . ?
C7B C2B 1.460(10) . ?
C7B C8B 1.464(8) . ?
C7B C1D 1.743(16) . ?
C7B H7B1 0.9900 . ?
C7B H7B2 0.9900 . ?
C8B H8B1 0.9800 . ?
C8B H8B2 0.9800 . ?
C8B H8B3 0.9800 . ?
S1B C1B 1.826(7) . ?
S1B C1D 1.914(18) . ?
S2B C2D 1.84(2) . ?
S2B C2B 1.875(7) . ?
C1Aa C2A 1.579(11) . ?
C1Aa H1A1 1.0000 . ?
C2Aa H2A1 1.0000 . ?
C1Ba C2B 1.594(9) . ?
C1Ba H1B1 1.0000 . ?
C2Ba H2B1 1.0000 . ?
C1Cb C2C 1.26(3) . ?
C1Cb H1C 1.0000 . ?
C2Cb H2C 1.0000 . ?
C1Db C2D 1.23(3) . ?
C1Db H1D 1.0000 . ?
C2Db H2D 1.0000 . ?

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
C5 N1 C9 111.2(3) . . ?
C5 N1 C1 111.7(3) . . ?
C9 N1 C1 106.2(3) . . ?
C5 N1 C13 105.8(3) . . ?
C9 N1 C13 110.7(3) . . ?
C1 N1 C13 111.4(3) . . ?
N1 C1 C2 116.5(3) . . ?
N1 C1 H1A 108.2 . . ?
C2 C1 H1A 108.2 . . ?
N1 C1 H1B 108.2 . . ?
C2 C1 H1B 108.2 . . ?
H1A C1 H1B 107.3 . . ?
C3 C2 C1 109.9(4) . . ?
C3 C2 H2A 109.7 . . ?
C1 C2 H2A 109.7 . . ?
C3 C2 H2B 109.7 . . ?
C1 C2 H2B 109.7 . . ?
H2A C2 H2B 108.2 . . ?
C4 C3 C2 113.0(4) . . ?
C4 C3 H3A 109.0 . . ?
C2 C3 H3A 109.0 . . ?
C4 C3 H3B 109.0 . . ?
C2 C3 H3B 109.0 . . ?
H3A C3 H3B 107.8 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 N1 116.2(3) . . ?
C6 C5 H5A 108.2 . . ?
N1 C5 H5A 108.2 . . ?
C6 C5 H5B 108.2 . . ?
N1 C5 H5B 108.2 . . ?
H5A C5 H5B 107.4 . . ?
C5 C6 C7 108.4(3) . . ?
C5 C6 H6A 110.0 . . ?
C7 C6 H6A 110.0 . . ?
C5 C6 H6B 110.0 . . ?
C7 C6 H6B 110.0 . . ?
H6A C6 H6B 108.4 . . ?
C8 C7 C6 114.9(4) . . ?
C8 C7 H7A 108.5 . . ?
C6 C7 H7A 108.5 . . ?
C8 C7 H7B 108.5 . . ?
C6 C7 H7B 108.5 . . ?
H7A C7 H7B 107.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 N1 115.8(3) . . ?
C10 C9 H9A 108.3 . . ?
N1 C9 H9A 108.3 . . ?
C10 C9 H9B 108.3 . . ?
N1 C9 H9B 108.3 . . ?
H9A C9 H9B 107.4 . . ?
C11 C10 C9 110.6(3) . . ?
C11 C10 H10A 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 108.1 . . ?
C10 C11 C12 114.3(4) . . ?
C10 C11 H11A 108.7 . . ?
C12 C11 H11A 108.7 . . ?
C10 C11 H11B 108.7 . . ?
C12 C11 H11B 108.7 . . ?
H11A C11 H11B 107.6 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 N1 115.7(3) . . ?
C14 C13 H13A 108.3 . . ?
N1 C13 H13A 108.3 . . ?
C14 C13 H13B 108.3 . . ?
N1 C13 H13B 108.3 . . ?
H13A C13 H13B 107.4 . . ?
C13 C14 C15 111.5(5) . . ?
C13 C14 H14A 109.3 . . ?
C15 C14 H14A 109.3 . . ?
C13 C14 H14B 109.3 . . ?
C15 C14 H14B 109.3 . . ?
H14A C14 H14B 108.0 . . ?
C16 C15 C14 115.1(6) . . ?
C16 C15 H15A 108.5 . . ?
C14 C15 H15A 108.5 . . ?
C16 C15 H15B 108.5 . . ?
C14 C15 H15B 108.5 . . ?
H15A C15 H15B 107.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
S3A NI1 S3A 180.0 3_577 . ?
S3A NI1 S4A 89.18(4) 3_577 . ?
S3A NI1 S4A 90.82(4) . . ?
S3A NI1 S4A 90.82(4) 3_577 3_577 ?
S3A NI1 S4A 89.18(4) . 3_577 ?
S4A NI1 S4A 180.0 . 3_577 ?
C4A C3A S3A 119.9(3) . . ?
C4A C3A S1A 127.7(3) . . ?
S3A C3A S1A 112.4(2) . . ?
C3A C4A S4A 120.0(3) . . ?
C3A C4A S2A 126.2(3) . . ?
S4A C4A S2A 113.8(2) . . ?
C1Aa C5A C6A 106.8(8) . . ?
C6A C5A C2C 145.9(10) . . ?
C1Aa C5A H5A1 110.4 . . ?
C6A C5A H5A1 110.4 . . ?
C1Aa C5A H5A2 110.4 . . ?
C6A C5A H5A2 110.4 . . ?
H5A1a C5A H5A2 108.6 . . ?
C5A C6A H6A1 109.5 . . ?
C5A C6A H6A2 109.5 . . ?
H6A1 C6A H6A2 109.5 . . ?
C5A C6A H6A3 109.5 . . ?
H6A1 C6A H6A3 109.5 . . ?
H6A2 C6A H6A3 109.5 . . ?
C8A C7A C2A 110.4(7) . . ?
C8A C7A C1C 146.7(10) . . ?
C8A C7A H7A1 109.6 . . ?
C2Aa C7A H7A1 109.6 . . ?
C8A C7A H7A2 109.6 . . ?
C2Aa C7A H7A2 109.6 . . ?
H7A1a C7A H7A2 108.1 . . ?
C7A C8A H8A1 109.5 . . ?
C7A C8A H8A2 109.5 . . ?
H8A1 C8A H8A2 109.5 . . ?
C7A C8A H8A3 109.5 . . ?
H8A1 C8A H8A3 109.5 . . ?
H8A2 C8A H8A3 109.5 . . ?
C3A S1A C1A 106.9(3) . . ?
C3A S1A C1C 95.3(6) . . ?
C4A S2A C2C 100.5(6) . . ?
C4A S2A C2A 101.3(3) . . ?
C3A S3A NI1 104.78(14) . . ?
C4A S4A NI1 104.47(13) . . ?
S4B NI2 S4B 180.00(5) 3_578 . ?
S4B NI2 S3B 88.72(4) 3_578 . ?
S4B NI2 S3B 91.28(4) . . ?
S4B NI2 S3B 91.28(4) 3_578 3_578 ?
S4B NI2 S3B 88.72(4) . 3_578 ?
S3B NI2 S3B 180.0 . 3_578 ?
C4B C3B S3B 119.5(3) . . ?
C4B C3B S1B 128.2(3) . . ?
S3B C3B S1B 112.4(2) . . ?
C3B C4B S4B 120.2(3) . . ?
C3B C4B S2B 126.3(3) . . ?
S4B C4B S2B 113.5(2) . . ?
C6B C5B C1B 113.4(9) . . ?
C6B C5B C2D 96.3(11) . . ?
C6B C5B H5B1 108.9 . . ?
C1Ba C5B H5B1 108.9 . . ?
C6B C5B H5B2 108.9 . . ?
C1Ba C5B H5B2 108.9 . . ?
H5B1a C5B H5B2 107.7 . . ?
C5B C6B H6B1 109.5 . . ?
C5B C6B H6B2 109.5 . . ?
H6B1 C6B H6B2 109.5 . . ?
C5B C6B H6B3 109.5 . . ?
H6B1 C6B H6B3 109.5 . . ?
H6B2 C6B H6B3 109.5 . . ?
C2Ba C7B C8B 107.7(8) . . ?
C8B C7B C1D 142.6(11) . . ?
C2Ba C7B H7B1 110.2 . . ?
C8B C7B H7B1 110.2 . . ?
C2Ba C7B H7B2 110.2 . . ?
C8B C7B H7B2 110.2 . . ?
H7B1a C7B H7B2 108.5 . . ?
C7B C8B H8B1 109.5 . . ?
C7B C8B H8B2 109.5 . . ?
H8B1 C8B H8B2 109.5 . . ?
C7B C8B H8B3 109.5 . . ?
H8B1 C8B H8B3 109.5 . . ?
H8B2 C8B H8B3 109.5 . . ?
C3B S1B C1B 105.9(3) . . ?
C3B S1B C1D 95.4(6) . . ?
C4B S2B C2D 100.3(7) . . ?
C4B S2B C2B 101.6(2) . . ?
C3B S3B NI2 104.48(13) . . ?
C4B S4B NI2 104.55(14) . . ?
C5A C1Aa C2A 110.6(6) . . ?
C5A C1Aa S1A 117.5(5) . . ?
C2Aa C1Aa S1A 108.2(5) . . ?
C5A C1Aa H1A1 106.7 . . ?
C2Aa C1Aa H1A1 106.7 . . ?
S1A C1Aa H1A1 106.7 . . ?
C7A C2Aa C1A 111.9(6) . . ?
C7A C2Aa S2A 114.8(5) . . ?
C1Aa C2Aa S2A 108.9(5) . . ?
C7A C2Aa H2A1 106.9 . . ?
C1Aa C2Aa H2A1 106.9 . . ?
S2A C2Aa H2A1 106.9 . . ?
C5B C1Ba C2B 112.5(6) . . ?
C5B C1Ba S1B 113.2(5) . . ?
C2Ba C1Ba S1B 109.2(5) . . ?
C5B C1Ba H1B1 107.2 . . ?
C2Ba C1Ba H1B1 107.2 . . ?
S1B C1Ba H1B1 107.2 . . ?
C7B C2Ba C1B 110.9(5) . . ?
C7B C2Ba S2B 117.3(5) . . ?
C1Ba C2Ba S2B 108.0(4) . . ?
C7B C2Ba H2B1 106.7 . . ?
C1Ba C2Ba H2B1 106.7 . . ?
S2B C2Ba H2B1 106.7 . . ?
C2Cb C1Cb C7A 102.1(15) . . ?
C2Cb C1Cb S1A 110.0(14) . . ?
C7A C1Cb S1A 126.9(12) . . ?
C2Cb C1Cb H1C 105.4 . . ?
C7A C1Cb H1C 105.4 . . ?
S1A C1Cb H1C 105.4 . . ?
C1Cb C2Cb C5A 103.9(15) . . ?
C1Cb C2Cb S2A 115.8(14) . . ?
C5A C2Cb S2A 120.4(11) . . ?
C1Cb C2Cb H2C 105.1 . . ?
C5A C2Cb H2C 105.1 . . ?
S2A C2Cb H2C 105.1 . . ?
C2Db C1Db C7B 112.6(17) . . ?
C2Db C1Db S1B 111.7(15) . . ?
C7B C1Db S1B 116.1(10) . . ?
C2Db C1Db H1D 105.1 . . ?
C7B C1Db H1D 105.1 . . ?
S1B C1Db H1D 105.1 . . ?
C1Db C2Db C5B 102.7(17) . . ?
C1Db C2Db S2B 109.2(15) . . ?
C5B C2Db S2B 131.0(15) . . ?
C1Db C2Db H2D 103.7 . . ?
C5B C2Db H2D 103.7 . . ?
S2B C2Db H2D 103.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C1 C2 62.1(4) . . . . ?
C9 N1 C1 C2 -176.5(3) . . . . ?
C13 N1 C1 C2 -55.9(4) . . . . ?
N1 C1 C2 C3 -179.4(3) . . . . ?
C1 C2 C3 C4 -178.9(4) . . . . ?
C9 N1 C5 C6 -56.2(5) . . . . ?
C1 N1 C5 C6 62.3(5) . . . . ?
C13 N1 C5 C6 -176.4(4) . . . . ?
N1 C5 C6 C7 177.5(4) . . . . ?
C5 C6 C7 C8 -173.9(5) . . . . ?
C5 N1 C9 C10 -60.2(5) . . . . ?
C1 N1 C9 C10 178.1(4) . . . . ?
C13 N1 C9 C10 57.0(5) . . . . ?
N1 C9 C10 C11 178.3(4) . . . . ?
C9 C10 C11 C12 174.5(5) . . . . ?
C5 N1 C13 C14 -179.9(4) . . . . ?
C9 N1 C13 C14 59.6(4) . . . . ?
C1 N1 C13 C14 -58.4(5) . . . . ?
N1 C13 C14 C15 -179.4(4) . . . . ?
C13 C14 C15 C16 -64.6(7) . . . . ?
S3A C3A C4A S4A 1.3(5) . . . . ?
S1A C3A C4A S4A -177.8(3) . . . . ?
S3A C3A C4A S2A -176.2(2) . . . . ?
S1A C3A C4A S2A 4.7(6) . . . . ?
C4A C3A S1A C1Aa 1.1(5) . . . . ?
S3A C3A S1A C1Aa -178.0(3) . . . . ?
C4A C3A S1A C1Cb -28.4(8) . . . . ?
S3A C3A S1A C1Cb 152.4(6) . . . . ?
C3A C4A S2A C2Cb -2.1(7) . . . . ?
S4A C4A S2A C2Cb -179.7(6) . . . . ?
C3A C4A S2A C2Aa 22.4(5) . . . . ?
S4A C4A S2A C2Aa -155.2(3) . . . . ?
C4A C3A S3A NI1 0.7(4) . . . . ?
S1A C3A S3A NI1 179.9(2) . . . . ?
C3A C4A S4A NI1 -2.5(4) . . . . ?
S2A C4A S4A NI1 175.25(17) . . . . ?
S3B C3B C4B S4B 1.1(5) . . . . ?
S1B C3B C4B S4B -179.5(2) . . . . ?
S3B C3B C4B S2B -178.2(2) . . . . ?
S1B C3B C4B S2B 1.2(6) . . . . ?
C4B C3B S1B C1Ba 5.7(5) . . . . ?
S3B C3B S1B C1Ba -174.9(3) . . . . ?
C4B C3B S1B C1Db -16.3(6) . . . . ?
S3B C3B S1B C1Db 163.2(5) . . . . ?
C3B C4B S2B C2Db -11.1(8) . . . . ?
S4B C4B S2B C2Db 169.6(7) . . . . ?
C3B C4B S2B C2Ba 23.2(4) . . . . ?
S4B C4B S2B C2Ba -156.2(3) . . . . ?
C4B C3B S3B NI2 -1.8(3) . . . . ?
S1B C3B S3B NI2 178.66(15) . . . . ?
C3B C4B S4B NI2 0.2(3) . . . . ?
S2B C4B S4B NI2 179.62(16) . . . . ?
C6A C5A C1Aa C2Aa -158.9(7) . . . . ?
C6A C5A C1Aa S1A 76.2(8) . . . . ?
C3A S1A C1Aa C5A 85.6(6) . . . . ?
C3A S1A C1Aa C2Aa -40.4(6) . . . . ?
C8A C7A C2Aa C1Aa -150.4(7) . . . . ?
C8A C7A C2Aa S2A 84.8(7) . . . . ?
C5A C1Aa C2Aa C7A 174.2(6) . . . . ?
S1A C1Aa C2Aa C7A -55.8(7) . . . . ?
C5A C1Aa C2Aa S2A -57.8(7) . . . . ?
S1A C1Aa C2Aa S2A 72.2(5) . . . . ?
C4A S2A C2Aa C7A 64.5(5) . . . . ?
C4A S2A C2Aa C1Aa -61.8(5) . . . . ?
C6B C5B C1Ba C2Ba -65.6(10) . . . . ?
C6B C5B C1Ba S1B 170.1(8) . . . . ?
C3B S1B C1Ba C5B 82.5(6) . . . . ?
C3B S1B C1Ba C2Ba -43.6(5) . . . . ?
C8B C7B C2Ba C1Ba -161.3(9) . . . . ?
C8B C7B C2Ba S2B 74.0(10) . . . . ?
C5B C1Ba C2Ba C7B 176.6(6) . . . . ?
S1B C1Ba C2Ba C7B -56.9(7) . . . . ?
C5B C1Ba C2Ba S2B -53.6(7) . . . . ?
S1B C1Ba C2Ba S2B 72.9(5) . . . . ?
C4B S2B C2Ba C7B 66.2(5) . . . . ?
C4B S2B C2Ba C1Ba -60.0(5) . . . . ?
C8A C7A C1Cb C2Cb 44(2) . . . . ?
C8A C7A C1Cb S1A 170.6(11) . . . . ?
C3A S1A C1Cb C2Cb 65.8(14) . . . . ?
C3A S1A C1Cb C7A -57.6(15) . . . . ?
C7A C1Cb C2Cb C5A -167.5(9) . . . . ?
S1A C1Cb C2Cb C5A 55.6(15) . . . . ?
C7A C1Cb C2Cb S2A 58.3(17) . . . . ?
S1A C1Cb C2Cb S2A -78.7(15) . . . . ?
C6A C5A C2Cb C1Cb 24(2) . . . . ?
C6A C5A C2Cb S2A 155.5(12) . . . . ?
C4A S2A C2Cb C1Cb 42.5(16) . . . . ?
C4A S2A C2Cb C5A -83.8(12) . . . . ?
C8B C7B C1Db C2Db 26(3) . . . . ?
C8B C7B C1Db S1B 156.1(14) . . . . ?
C7B C1Db C2Db C5B -169.4(10) . . . . ?
S1B C1Db C2Db C5B 57.9(17) . . . . ?
C7B C1Db C2Db S2B 48.3(19) . . . . ?
S1B C1Db C2Db S2B -84.4(15) . . . . ?
C6B C5B C2Db C1Db 117.5(17) . . . . ?
C6B C5B C2Db S2B -112.5(18) . . . . ?
C4B S2B C2Db C1Db 54.5(17) . . . . ?
C4B S2B C2Db C5B -73.3(19) . . . . ?

_refine_diff_density_max         0.815
_refine_diff_density_min         -0.697
_refine_diff_density_rms         0.068


# start Validation Reply Form
_vrf_PLAT413_shelx               
;
PROBLEM: Short Inter XH3 .. XHn     H6B1     ..H8B1     .       1.81 Ang.  
RESPONSE: This alert is due to the disorder on the ethylene bridge because of the
presence of both enantiomers in the same position.
;
####################################################################### 
# 
# 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_shelxl
_database_code_depnum_ccdc_archive 'CCDC 2386850'
loop_
_audit_author_name
_audit_author_address
'Narcis Avarvari'
;CNRS University of Angers
France
;
_audit_update_record             
;
2024-09-26 deposited with the CCDC.	2024-11-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H24 Ni S8'
_chemical_formula_sum            'C16 H24 Ni S8'
_chemical_formula_weight         531.54

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   P41212

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, -z+3/4'
'-x+1/2, y+1/2, -z+1/4'
'-y, -x, -z+1/2'
'y, x, -z'
'y+1/2, -x+1/2, z+3/4'
'-y+1/2, x+1/2, z+1/4'

_cell_length_a                   14.6382(2)
_cell_length_b                   14.6382(2)
_cell_length_c                   20.8242(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4462.15(12)
_cell_formula_units_Z            8
_cell_measurement_temperature    150.0(3)
_cell_measurement_reflns_used    9361
_cell_measurement_theta_min      3.6390
_cell_measurement_theta_max      73.1910

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2208
_exptl_absorpt_coefficient_mu    8.243
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.86435
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.853
_oxdiff_exptl_absorpt_empirical_full_max 1.217
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      150.0(3)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Single source at offset, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 5.1990
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17730
_diffrn_reflns_av_R_equivalents  0.0652
_diffrn_reflns_av_sigmaI/netI    0.0457
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.69
_diffrn_reflns_theta_max         73.60
_reflns_number_total             4453
_reflns_number_gt                4176
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0626P)²+0.0781P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(3)
_chemical_absolute_configuration syn
_refine_ls_number_reflns         4453
_refine_ls_number_parameters     227
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0420
_refine_ls_R_factor_gt           0.0390
_refine_ls_wR_factor_ref         0.1060
_refine_ls_wR_factor_gt          0.1013
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6473(3) 0.5806(3) 0.48569(18) 0.0612(10) Uani 1 1 d . . .
H1 H 0.6109 0.5374 0.4604 0.073 Uiso 1 1 calc R . .
C2 C 0.7678(2) 0.7280(2) 0.47352(15) 0.0423(7) Uani 1 1 d . . .
C3 C 1.0553(2) 1.0134(2) 0.47390(16) 0.0403(7) Uani 1 1 d . . .
C4 C 1.2032(2) 1.1312(2) 0.49188(16) 0.0437(7) Uani 1 1 d . . .
H4 H 1.2224 1.1003 0.5314 0.052 Uiso 1 1 calc R . .
C5 C 0.6992(5) 0.5232(4) 0.5354(2) 0.0824(15) Uani 1 1 d . . .
H5A H 0.7405 0.5629 0.5588 0.099 Uiso 1 1 calc R . .
H5B H 0.6557 0.4986 0.5659 0.099 Uiso 1 1 calc R . .
C6 C 0.7518(5) 0.4478(4) 0.5080(3) 0.0953(18) Uani 1 1 d . . .
H6A H 0.7828 0.4156 0.5418 0.143 Uiso 1 1 calc R . .
H6B H 0.7958 0.4714 0.4782 0.143 Uiso 1 1 calc R . .
H6C H 0.7113 0.4067 0.4861 0.143 Uiso 1 1 calc R . .
C7 C 1.2875(3) 1.1713(3) 0.4581(2) 0.0602(10) Uani 1 1 d . . .
H7A H 1.2676 1.2051 0.4206 0.072 Uiso 1 1 calc R . .
H7B H 1.3171 1.2141 0.4870 0.072 Uiso 1 1 calc R . .
C8 C 1.3561(3) 1.1006(4) 0.4376(3) 0.0831(16) Uani 1 1 d . . .
H8A H 1.4065 1.1300 0.4166 0.125 Uiso 1 1 calc R . .
H8B H 1.3277 1.0583 0.4085 0.125 Uiso 1 1 calc R . .
H8C H 1.3779 1.0682 0.4747 0.125 Uiso 1 1 calc R . .
C9 C 0.1411(3) 0.7039(3) 0.50902(18) 0.0511(8) Uani 1 1 d . . .
H9 H 0.0888 0.7325 0.5304 0.061 Uiso 1 1 calc R . .
C10 C 0.1024(3) 0.6480(3) 0.4534(2) 0.0548(9) Uani 1 1 d . . .
H10 H 0.0686 0.6914 0.4266 0.066 Uiso 1 1 calc R . .
C11 C 0.2651(3) 0.5578(2) 0.52249(18) 0.0458(8) Uani 1 1 d . . .
C12 C 0.2638(2) 0.5467(2) 0.45720(17) 0.0458(7) Uani 1 1 d . . .
C13 C 0.0331(3) 0.5762(4) 0.4741(2) 0.0687(12) Uani 1 1 d . . .
H13A H 0.0641 0.5296 0.4991 0.082 Uiso 1 1 calc R . .
H13B H -0.0122 0.6047 0.5016 0.082 Uiso 1 1 calc R . .
C14 C -0.0147(4) 0.5312(5) 0.4180(3) 0.0946(18) Uani 1 1 d . . .
H14A H -0.0568 0.4861 0.4337 0.142 Uiso 1 1 calc R . .
H14B H 0.0297 0.5024 0.3908 0.142 Uiso 1 1 calc R . .
H14C H -0.0474 0.5766 0.3939 0.142 Uiso 1 1 calc R . .
C15 C 0.2033(3) 0.7817(3) 0.48695(18) 0.0558(9) Uani 1 1 d . . .
H15A H 0.2593 0.7557 0.4701 0.067 Uiso 1 1 calc R . .
H15B H 0.1734 0.8140 0.4521 0.067 Uiso 1 1 calc R . .
C16 C 0.2274(5) 0.8500(3) 0.5391(2) 0.0808(15) Uani 1 1 d . . .
H16A H 0.2668 0.8962 0.5217 0.121 Uiso 1 1 calc R . .
H16B H 0.2582 0.8191 0.5735 0.121 Uiso 1 1 calc R . .
H16C H 0.1726 0.8778 0.5551 0.121 Uiso 1 1 calc R . .
S1 S 0.72603(8) 0.63480(7) 0.42955(4) 0.0545(2) Uani 1 1 d . . .
S2 S 0.86375(6) 0.77520(6) 0.44137(4) 0.0446(2) Uani 1 1 d . . .
S3 S 1.00636(6) 0.91868(6) 0.44141(4) 0.0468(2) Uani 1 1 d . . .
S4 S 1.15552(6) 1.04753(7) 0.43642(4) 0.0478(2) Uani 1 1 d . . .
S5 S 0.19623(8) 0.63040(7) 0.56894(4) 0.0547(2) Uani 1 1 d . . .
S6 S 0.19184(7) 0.60165(8) 0.40247(4) 0.0543(2) Uani 1 1 d . . .
S7 S 0.33952(7) 0.49391(6) 0.56767(4) 0.0489(2) Uani 1 1 d . . .
S8 S 0.33976(6) 0.47311(7) 0.42211(4) 0.0489(2) Uani 1 1 d . . .
Ni1 Ni 0.89095(4) 0.89095(4) 0.5000 0.04000(19) Uani 1 2 d S . .
Ni2 Ni 0.41308(4) 0.41308(4) 0.5000 0.0447(2) Uani 1 2 d S . .


_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 C1 1.505(10) 6_556 ?
C1 C5 1.534(8) . ?
C1 S1 1.823(4) . ?
C2 C2 1.377(7) 6_556 ?
C2 S2 1.703(4) . ?
C2 S1 1.753(4) . ?
C3 C3 1.392(7) 6_556 ?
C3 S3 1.701(3) . ?
C3 S4 1.735(4) . ?
C4 C4 1.528(7) 6_556 ?
C4 C7 1.537(5) . ?
C4 S4 1.823(3) . ?
C5 C6 1.462(9) . ?
C7 C8 1.504(7) . ?
C9 C10 1.527(6) . ?
C9 C15 1.528(6) . ?
C9 S5 1.835(4) . ?
C10 C13 1.524(6) . ?
C10 S6 1.817(4) . ?
C11 C12 1.370(5) . ?
C11 S7 1.717(4) . ?
C11 S5 1.755(4) . ?
C12 S8 1.711(4) . ?
C12 S6 1.748(4) . ?
C13 C14 1.513(7) . ?
C15 C16 1.518(6) . ?
S2 Ni1 2.1260(10) . ?
S3 Ni1 2.1231(10) . ?
S7 Ni2 2.1319(10) . ?
S8 Ni2 2.1342(8) . ?
Ni1 S3 2.1231(10) 6_556 ?
Ni1 S2 2.1260(10) 6_556 ?
Ni2 S7 2.1320(10) 6_556 ?
Ni2 S8 2.1342(8) 6_556 ?

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
C1 C1 C5 114.2(4) 6_556 . ?
C1 C1 S1 112.4(3) 6_556 . ?
C5 C1 S1 111.0(4) . . ?
C2 C2 S2 119.49(12) 6_556 . ?
C2 C2 S1 126.87(13) 6_556 . ?
S2 C2 S1 113.48(19) . . ?
C3 C3 S3 118.97(12) 6_556 . ?
C3 C3 S4 126.68(11) 6_556 . ?
S3 C3 S4 114.35(19) . . ?
C4 C4 C7 113.1(3) 6_556 . ?
C4 C4 S4 109.9(2) 6_556 . ?
C7 C4 S4 105.9(2) . . ?
C6 C5 C1 114.3(4) . . ?
C8 C7 C4 113.8(4) . . ?
C10 C9 C15 113.1(3) . . ?
C10 C9 S5 111.4(3) . . ?
C15 C9 S5 112.3(3) . . ?
C13 C10 C9 113.8(3) . . ?
C13 C10 S6 112.8(3) . . ?
C9 C10 S6 112.1(3) . . ?
C12 C11 S7 119.2(3) . . ?
C12 C11 S5 127.7(3) . . ?
S7 C11 S5 113.1(2) . . ?
C11 C12 S8 119.4(3) . . ?
C11 C12 S6 126.9(3) . . ?
S8 C12 S6 113.7(2) . . ?
C14 C13 C10 112.9(4) . . ?
C16 C15 C9 114.5(4) . . ?
C2 S1 C1 102.96(17) . . ?
C2 S2 Ni1 104.61(12) . . ?
C3 S3 Ni1 105.23(12) . . ?
C3 S4 C4 103.44(16) . . ?
C11 S5 C9 103.45(17) . . ?
C12 S6 C10 103.02(18) . . ?
C11 S7 Ni2 105.12(13) . . ?
C12 S8 Ni2 105.14(13) . . ?
S3 Ni1 S3 91.48(5) 6_556 . ?
S3 Ni1 S2 179.76(4) 6_556 . ?
S3 Ni1 S2 88.36(3) . . ?
S3 Ni1 S2 88.36(3) 6_556 6_556 ?
S3 Ni1 S2 179.76(4) . 6_556 ?
S2 Ni1 S2 91.79(5) . 6_556 ?
S7 Ni2 S7 175.96(7) . 6_556 ?
S7 Ni2 S8 91.13(3) . . ?
S7 Ni2 S8 89.13(3) 6_556 . ?
S7 Ni2 S8 89.13(3) . 6_556 ?
S7 Ni2 S8 91.13(3) 6_556 6_556 ?
S8 Ni2 S8 172.61(7) . 6_556 ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        73.60
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.433
_refine_diff_density_min         -0.290
_refine_diff_density_rms         0.067
####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2386848'
loop_
_audit_author_name
_audit_author_address
'Narcis Avarvari'
;CNRS University of Angers
France
;
_audit_update_record             
;
2024-09-26 deposited with the CCDC.	2024-11-22 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         'C16 H24 Ni S8'
_chemical_formula_sum            'C16 H24 Ni S8'
_chemical_formula_weight         531.54

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           92
_space_group_name_H-M_alt        'P 41 21 2'
_space_group_name_Hall           'P 4abw 2nw'

_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+1/2'
'x+1/2, -y+1/2, -z+3/4'
'-x+1/2, y+1/2, -z+1/4'
'-y, -x, -z+1/2'
'y, x, -z'
'y+1/2, -x+1/2, z+3/4'
'-y+1/2, x+1/2, z+1/4'

_cell_length_a                   14.2738(7)
_cell_length_b                   14.2738(7)
_cell_length_c                   21.7030(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4421.8(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    149.9(4)
_cell_measurement_reflns_used    2054
_cell_measurement_theta_min      4.3670
_cell_measurement_theta_max      69.2880

_exptl_crystal_description       needle
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_F_000             2208
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    8.318
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.73585
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.807
_oxdiff_exptl_absorpt_empirical_full_max 1.332
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      149.9(4)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 5.1990
_diffrn_reflns_number            9610
_diffrn_reflns_av_unetI/netI     0.0649
_diffrn_reflns_av_R_equivalents  0.0558
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.706
_diffrn_reflns_theta_max         73.368
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             4320
_reflns_number_gt                3300
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.691
_reflns_Friedel_fraction_max     0.950
_reflns_Friedel_fraction_full    0.984

_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       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'DIAMOND 3.2k (Crystal Impact GbR, 2014)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_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)+(0.1902P)²+7.7253P] 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   0.47(11)
_chemical_absolute_configuration syn
_refine_ls_number_reflns         4320
_refine_ls_number_parameters     232
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1196
_refine_ls_R_factor_gt           0.0981
_refine_ls_wR_factor_ref         0.2900
_refine_ls_wR_factor_gt          0.2576
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_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
C1 C 0.5808(12) 0.1512(13) 0.9630(8) 0.069(4) Uani 1 1 d . . . . .
H1 H 0.550731 0.199621 0.937801 0.083 Uiso 1 1 calc R U . . .
C2 C 0.6236(12) 0.2014(11) 1.0141(7) 0.062(4) Uani 1 1 d . . . . .
H2 H 0.572929 0.234517 1.035464 0.074 Uiso 1 1 calc R U . . .
C3 C 0.7358(10) 0.0300(10) 0.9628(7) 0.051(3) Uani 1 1 d . . . . .
C4 C 0.7399(9) 0.0407(9) 1.0255(6) 0.045(3) Uani 1 1 d . . . . .
C5 C 0.5030(15) 0.0877(17) 0.9825(11) 0.094(6) Uani 1 1 d . . . . .
H5A H 0.457824 0.122637 1.006645 0.112 Uiso 1 1 calc R U . . .
H5B H 0.527917 0.037841 1.008083 0.112 Uiso 1 1 calc R U . . .
C6 C 0.4533(18) 0.044(3) 0.9246(15) 0.158(15) Uani 1 1 d . . . . .
H6A H 0.403607 0.003728 0.937822 0.237 Uiso 1 1 calc R U . . .
H6B H 0.428020 0.093670 0.899604 0.237 Uiso 1 1 calc R U . . .
H6C H 0.497980 0.009034 0.901039 0.237 Uiso 1 1 calc R U . . .
C7 C 0.6937(15) 0.2763(14) 0.9927(7) 0.079(5) Uani 1 1 d . . . . .
H7A H 0.747553 0.245445 0.974431 0.094 Uiso 1 1 calc R U . . .
H7B H 0.664560 0.314366 0.961044 0.094 Uiso 1 1 calc R U . . .
C8 C 0.725(3) 0.3359(18) 1.0415(15) 0.171(18) Uani 1 1 d . . . . .
H8A H 0.768548 0.381057 1.025415 0.257 Uiso 1 1 calc R U . . .
H8B H 0.672344 0.367834 1.059158 0.257 Uiso 1 1 calc R U . . .
H8C H 0.755372 0.298885 1.072551 0.257 Uiso 1 1 calc R U . . .
C10 C 0.7708(11) 0.2534(11) 0.7802(6) 0.053(3) Uani 1 1 d . . . . .
C11 C 1.0619(10) -0.0453(10) 0.7820(6) 0.052(3) Uani 1 1 d . . . . .
C12 C 1.2183(12) -0.1650(13) 0.7748(8) 0.067(4) Uani 1 1 d . . . . .
H12 H 1.251151 -0.212907 0.798869 0.081 Uiso 1 1 calc R U . . .
C13 C 0.532(2) 0.286(2) 0.7908(12) 0.121(10) Uani 1 1 d . . . . .
H13A H 0.556128 0.225710 0.777549 0.146 Uiso 1 1 calc R U . A 1
H13B H 0.516999 0.280735 0.834295 0.146 Uiso 1 1 calc R U . A 1
C14 C 0.696(2) 0.5521(17) 0.7420(12) 0.127(11) Uani 1 1 d . . . . .
C15 C 1.2936(13) -0.0987(14) 0.7525(12) 0.094(7) Uani 1 1 d . . . . .
H15A H 1.264929 -0.050152 0.727542 0.113 Uiso 1 1 calc R U . . .
H15B H 1.337017 -0.132976 0.726469 0.113 Uiso 1 1 calc R U . . .
C16 C 1.3483(16) -0.0527(19) 0.8054(16) 0.122(10) Uani 1 1 d . . . . .
H16A H 1.395035 -0.011544 0.788761 0.183 Uiso 1 1 calc R U . . .
H16B H 1.305934 -0.017546 0.830809 0.183 Uiso 1 1 calc R U . . .
H16C H 1.378031 -0.100381 0.829735 0.183 Uiso 1 1 calc R U . . .
S1 S 0.6663(3) 0.0940(3) 0.91103(18) 0.0675(11) Uani 1 1 d . . . . .
S2 S 0.6753(3) 0.1183(3) 1.07069(16) 0.0623(10) Uani 1 1 d . . . . .
S3 S 0.8104(3) -0.0469(3) 0.92717(15) 0.0527(8) Uani 1 1 d . . . . .
S4 S 0.8123(3) -0.0329(3) 1.06646(15) 0.0553(8) Uani 1 1 d . . . . .
S5 S 0.7164(3) 0.3351(4) 0.82627(16) 0.0699(12) Uani 1 1 d . . . . .
S6 S 0.8553(3) 0.1881(3) 0.81712(15) 0.0575(9) Uani 1 1 d . . . . .
S7 S 0.9979(3) 0.0375(3) 0.81873(15) 0.0560(9) Uani 1 1 d . . . . .
S8 S 1.1381(3) -0.1080(3) 0.82906(16) 0.0658(11) Uani 1 1 d . . . . .
Ni1 Ni 0.88597(16) -0.11403(16) 1.000000 0.0463(7) Uani 1 2 d S T P . .
Ni2 Ni 0.90665(16) 0.09335(16) 0.750000 0.0512(8) Uani 1 2 d S T P . .
C9 C 0.6122(15) 0.3613(17) 0.7831(9) 0.034(5) Uani 0.5 1 d . . P B 1
H9 H 0.587224 0.418879 0.801488 0.041 Uiso 0.5 1 calc R U P B 1
C9B C 0.643(4) 0.401(4) 0.769(3) 0.105(17) Uiso 0.5 1 d . . P B 2
H9B H 0.600662 0.444220 0.791226 0.126 Uiso 0.5 1 calc R U P B 2


_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 1.46(2) . ?
C1 C5 1.49(3) . ?
C1 S1 1.851(19) . ?
C2 C7 1.54(3) . ?
C2 S2 1.860(15) . ?
C3 C4 1.370(19) . ?
C3 S3 1.714(14) . ?
C3 S1 1.754(13) . ?
C4 S4 1.721(13) . ?
C4 S2 1.744(13) . ?
C5 C6 1.57(3) . ?
C7 C8 1.43(3) . ?
C10 C10 1.40(3) 5_666 ?
C10 S5 1.721(14) . ?
C10 S6 1.722(14) . ?
C11 C11 1.43(3) 5_666 ?
C11 S7 1.693(15) . ?
C11 S8 1.741(14) . ?
C12 C15 1.51(3) . ?
C12 C12 1.52(4) 5_666 ?
C12 S8 1.832(17) . ?
C13 C14 1.42(3) 5_666 ?
C13 C9 1.58(4) . ?
C13 C9B 1.91(7) 5_666 ?
C15 C16 1.54(3) . ?
S3 Ni1 2.141(3) . ?
S4 Ni1 2.127(3) . ?
S5 C9 1.80(2) . ?
S5 C9B 1.88(6) . ?
S6 Ni2 2.119(4) . ?
S7 Ni2 2.135(4) . ?
C9 C9 1.53(4) 5_666 ?
C9B C9B 1.22(11) 5_666 ?

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 C5 113.2(16) . . ?
C2 C1 S1 113.9(12) . . ?
C5 C1 S1 113.3(15) . . ?
C1 C2 C7 112.6(14) . . ?
C1 C2 S2 110.8(11) . . ?
C7 C2 S2 112.6(12) . . ?
C4 C3 S3 119.5(11) . . ?
C4 C3 S1 127.1(11) . . ?
S3 C3 S1 113.3(8) . . ?
C3 C4 S4 118.1(11) . . ?
C3 C4 S2 127.3(11) . . ?
S4 C4 S2 114.5(7) . . ?
C1 C5 C6 110(2) . . ?
C8 C7 C2 113.2(15) . . ?
C10 C10 S5 126.9(5) 5_666 . ?
C10 C10 S6 118.4(5) 5_666 . ?
S5 C10 S6 114.3(8) . . ?
C11 C11 S7 119.0(5) 5_666 . ?
C11 C11 S8 126.1(5) 5_666 . ?
S7 C11 S8 114.8(7) . . ?
C15 C12 C12 116.1(19) . 5_666 ?
C15 C12 S8 111.9(13) . . ?
C12 C12 S8 111.4(11) 5_666 . ?
C14 C13 C9 116(3) 5_666 . ?
C14 C13 C9B 89(2) 5_666 5_666 ?
C9 C13 C9B 37.2(18) . 5_666 ?
C12 C15 C16 113(2) . . ?
C3 S1 C1 102.3(7) . . ?
C4 S2 C2 104.1(7) . . ?
C3 S3 Ni1 105.5(5) . . ?
C4 S4 Ni1 106.2(5) . . ?
C10 S5 C9 102.2(9) . . ?
C10 S5 C9B 102.2(18) . . ?
C10 S6 Ni2 105.5(5) . . ?
C11 S7 Ni2 105.1(5) . . ?
C11 S8 C12 104.0(7) . . ?
S4 Ni1 S4 176.0(3) . 6_647 ?
S4 Ni1 S3 89.71(12) . 6_647 ?
S4 Ni1 S3 90.45(12) 6_647 6_647 ?
S4 Ni1 S3 90.45(12) . . ?
S4 Ni1 S3 89.71(12) 6_647 . ?
S3 Ni1 S3 175.5(3) 6_647 . ?
S6 Ni2 S6 91.8(2) . 5_666 ?
S6 Ni2 S7 88.24(13) . . ?
S6 Ni2 S7 177.65(16) 5_666 . ?
S6 Ni2 S7 177.64(16) . 5_666 ?
S6 Ni2 S7 88.24(13) 5_666 5_666 ?
S7 Ni2 S7 91.9(2) . 5_666 ?
C9 C9 C13 116(3) 5_666 . ?
C9 C9 S5 109.6(17) 5_666 . ?
C13 C9 S5 113.7(15) . . ?
C9B C9B S5 119(4) 5_666 . ?
C9B C9B C13 93(6) 5_666 5_666 ?
S5 C9B C13 114(3) . 5_666 ?

_refine_diff_density_max         2.496
_refine_diff_density_min         -0.604
_refine_diff_density_rms         0.179

####################################################################### 
# 
# 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_shelx_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2386849'
loop_
_audit_author_name
_audit_author_address
'Narcis Avarvari'
;CNRS University of Angers
France
;
_audit_update_record             
;
2024-09-26 deposited with the CCDC.	2024-11-22 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         'C16 H24 Pt S8'
_chemical_formula_sum            'C16 H24 Pt S8'
_chemical_formula_weight         667.92

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           92
_space_group_name_H-M_alt        'P 41 21 2'
_space_group_name_Hall           'P 4abw 2nw'

_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+1/2'
'x+1/2, -y+1/2, -z+3/4'
'-x+1/2, y+1/2, -z+1/4'
'-y, -x, -z+1/2'
'y, x, -z'
'y+1/2, -x+1/2, z+3/4'
'-y+1/2, x+1/2, z+1/4'

_cell_length_a                   14.3130(4)
_cell_length_b                   14.3130(4)
_cell_length_c                   21.7690(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4459.6(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    150.00(10)
_cell_measurement_reflns_used    4147
_cell_measurement_theta_min      4.2930
_cell_measurement_theta_max      69.2870

_exptl_crystal_description       needle
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.990
_exptl_crystal_F_000             2608
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    18.766
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.56733
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.671
_oxdiff_exptl_absorpt_empirical_full_max 1.653
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150.00(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 5.1990
_diffrn_reflns_number            16611
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.696
_diffrn_reflns_theta_max         73.550
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4430
_reflns_number_gt                3592
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.708
_reflns_Friedel_fraction_max     0.979
_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       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'DIAMOND 3.2k (Crystal Impact GbR, 2014)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_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)+(0.0742P)²+5.1058P] 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   0.51(4)
_chemical_absolute_configuration syn
_refine_ls_number_reflns         4430
_refine_ls_number_parameters     232
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_gt           0.0505
_refine_ls_wR_factor_ref         0.1359
_refine_ls_wR_factor_gt          0.1253
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_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
C1 C 0.6558(16) 0.0812(16) 0.5428(9) 0.092(6) Uani 1 1 d . . . . .
H1 H 0.704508 0.052168 0.568012 0.110 Uiso 1 1 calc R U . . .
C2 C 0.7063(13) 0.1218(13) 0.4886(8) 0.076(4) Uani 1 1 d . . . . .
H2 H 0.738523 0.069734 0.468412 0.091 Uiso 1 1 calc R U . . .
C3 C 0.5386(12) 0.2370(11) 0.5389(7) 0.063(4) Uani 1 1 d . . . . .
C4 C 0.5478(12) 0.2369(12) 0.4766(7) 0.063(4) Uani 1 1 d . . . . .
C5 C 0.590(2) 0.0022(18) 0.5255(13) 0.124(9) Uani 1 1 d . . . . .
H5A H 0.624428 -0.043995 0.501770 0.148 Uiso 1 1 calc R U . . .
H5B H 0.540467 0.026431 0.499917 0.148 Uiso 1 1 calc R U . . .
C6 C 0.547(3) -0.046(2) 0.5845(17) 0.176(16) Uani 1 1 d . . . . .
H6A H 0.505768 -0.095874 0.571901 0.265 Uiso 1 1 calc R U . . .
H6B H 0.595922 -0.071352 0.609484 0.265 Uiso 1 1 calc R U . . .
H6C H 0.512034 -0.000986 0.607634 0.265 Uiso 1 1 calc R U . . .
C7 C 0.7804(12) 0.1913(13) 0.5064(9) 0.084(5) Uani 1 1 d . . . . .
H7A H 0.750787 0.247240 0.522247 0.101 Uiso 1 1 calc R U . . .
H7B H 0.818692 0.165009 0.538848 0.101 Uiso 1 1 calc R U . . .
C8 C 0.8412(17) 0.217(2) 0.4534(9) 0.119(9) Uani 1 1 d . . . . .
H8A H 0.887454 0.261024 0.466479 0.179 Uiso 1 1 calc R U . . .
H8B H 0.871616 0.161668 0.438017 0.179 Uiso 1 1 calc R U . . .
H8C H 0.803751 0.243850 0.421425 0.179 Uiso 1 1 calc R U . . .
C10 C -0.2573(13) -0.2365(13) 0.5309(6) 0.069(5) Uani 1 1 d . . . . .
C11 C 0.0492(12) 0.0689(12) 0.5310(6) 0.064(4) Uani 1 1 d . . . . .
C12 C 0.1684(15) 0.2240(13) 0.5230(8) 0.083(5) Uani 1 1 d . . . . .
H12 H 0.214017 0.259919 0.546940 0.100 Uiso 1 1 calc R U . . .
C13 C -0.4767(19) -0.293(2) 0.4726(15) 0.142(11) Uani 1 1 d . . . . .
H13A H -0.453244 -0.229580 0.471390 0.170 Uiso 1 1 calc R U . A 1
H13B H -0.472359 -0.320017 0.431751 0.170 Uiso 1 1 calc R U . A 1
C14 C -0.5554(16) -0.295(3) 0.4912(18) 0.20(2) Uani 1 1 d . . . . .
H14A H -0.594850 -0.259774 0.464278 0.303 Uiso 1 1 calc R U . . .
H14B H -0.576665 -0.358955 0.492396 0.303 Uiso 1 1 calc R U . . .
H14C H -0.557694 -0.269198 0.531738 0.303 Uiso 1 1 calc R U . . .
C15 C 0.1030(15) 0.2933(15) 0.4962(13) 0.111(7) Uani 1 1 d . . . . .
H15A H 0.056047 0.260870 0.472127 0.133 Uiso 1 1 calc R U . . .
H15B H 0.137145 0.334476 0.468800 0.133 Uiso 1 1 calc R U . . .
C16 C 0.054(2) 0.352(2) 0.5469(14) 0.135(10) Uani 1 1 d . . . . .
H16A H 0.012474 0.396388 0.528125 0.203 Uiso 1 1 calc R U . . .
H16B H 0.019535 0.311796 0.573633 0.203 Uiso 1 1 calc R U . . .
H16C H 0.100552 0.385329 0.570309 0.203 Uiso 1 1 calc R U . . .
S1 S 0.6033(4) 0.1687(4) 0.59145(19) 0.0818(12) Uani 1 1 d . . . . .
S2 S 0.6229(4) 0.1689(4) 0.43234(19) 0.0844(14) Uani 1 1 d . . . . .
S3 S 0.4631(3) 0.3110(3) 0.57580(16) 0.0681(10) Uani 1 1 d . . . . .
S4 S 0.4774(3) 0.3083(4) 0.43265(17) 0.0730(11) Uani 1 1 d . . . . .
S5 S -0.3426(5) -0.2875(4) 0.5751(2) 0.0985(17) Uani 1 1 d . . . . .
S6 S -0.1973(4) -0.1496(3) 0.56808(18) 0.0774(12) Uani 1 1 d . . . . .
S7 S -0.0343(3) 0.0076(3) 0.56935(16) 0.0700(10) Uani 1 1 d . . . . .
S8 S 0.1094(4) 0.1467(3) 0.57771(19) 0.0884(16) Uani 1 1 d . . . . .
Pt1 Pt 0.39061(4) 0.39061(4) 0.500000 0.0606(2) Uani 1 2 d S T P . .
Pt2 Pt -0.09322(4) -0.09322(4) 0.500000 0.0611(3) Uani 1 2 d S T P . .
C9 C -0.423(3) -0.352(3) 0.5192(16) 0.077(9) Uani 0.5 1 d . . P B 1
H9 H -0.467224 -0.389664 0.542790 0.092 Uiso 0.5 1 calc R U P B 1
C9B C -0.369(4) -0.381(3) 0.531(2) 0.095(11) Uiso 0.5 1 d . . P B 2
H9B H -0.428445 -0.405816 0.546429 0.114 Uiso 0.5 1 calc R U P B 2


_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 1.50(3) . ?
C1 C5 1.52(3) . ?
C1 S1 1.80(2) . ?
C2 C7 1.51(3) . ?
C2 S2 1.838(16) . ?
C3 C4 1.36(2) . ?
C3 S3 1.712(16) . ?
C3 S1 1.766(15) . ?
C4 S4 1.725(16) . ?
C4 S2 1.741(17) . ?
C5 C6 1.59(4) . ?
C7 C8 1.49(3) . ?
C10 C10 1.41(3) 6_556 ?
C10 S6 1.715(16) . ?
C10 S5 1.717(17) . ?
C11 C11 1.41(3) 6_556 ?
C11 S7 1.702(16) . ?
C11 S8 1.737(15) . ?
C12 C15 1.48(3) . ?
C12 C12 1.51(4) 6_556 ?
C12 S8 1.832(17) . ?
C13 C14 1.20(4) . ?
C13 C9 1.53(4) . ?
C13 C9B 1.74(6) 6_556 ?
C15 C16 1.56(3) . ?
S3 Pt1 2.259(4) . ?
S4 Pt1 2.254(4) . ?
S5 C9B 1.70(5) . ?
S5 C9 1.91(4) . ?
S6 Pt2 2.251(4) . ?
S7 Pt2 2.252(4) . ?
C9 C9 1.66(8) 6_556 ?
C9B C9B 1.36(9) 6_556 ?

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 C5 113.0(18) . . ?
C2 C1 S1 113.2(15) . . ?
C5 C1 S1 114.0(18) . . ?
C1 C2 C7 113.1(15) . . ?
C1 C2 S2 110.7(14) . . ?
C7 C2 S2 112.7(13) . . ?
C4 C3 S3 121.9(13) . . ?
C4 C3 S1 126.4(14) . . ?
S3 C3 S1 111.7(8) . . ?
C3 C4 S4 119.6(14) . . ?
C3 C4 S2 127.7(13) . . ?
S4 C4 S2 112.7(9) . . ?
C1 C5 C6 112(2) . . ?
C8 C7 C2 112.0(17) . . ?
C10 C10 S6 119.8(5) 6_556 . ?
C10 C10 S5 126.5(5) 6_556 . ?
S6 C10 S5 113.6(9) . . ?
C11 C11 S7 120.6(5) 6_556 . ?
C11 C11 S8 126.2(5) 6_556 . ?
S7 C11 S8 113.0(8) . . ?
C15 C12 C12 115(2) . 6_556 ?
C15 C12 S8 111.6(15) . . ?
C12 C12 S8 110.9(12) 6_556 . ?
C14 C13 C9 104(3) . . ?
C14 C13 C9B 137(4) . 6_556 ?
C9 C13 C9B 44.8(19) . 6_556 ?
C12 C15 C16 111(2) . . ?
C3 S1 C1 102.9(9) . . ?
C4 S2 C2 103.7(7) . . ?
C3 S3 Pt1 105.0(5) . . ?
C4 S4 Pt1 105.7(6) . . ?
C9B S5 C10 100.1(16) . . ?
C10 S5 C9 106.0(13) . . ?
C10 S6 Pt2 106.3(6) . . ?
C11 S7 Pt2 105.3(5) . . ?
C11 S8 C12 103.6(8) . . ?
S4 Pt1 S4 177.7(3) 6_556 . ?
S4 Pt1 S3 92.48(14) 6_556 . ?
S4 Pt1 S3 87.60(13) . . ?
S4 Pt1 S3 87.60(14) 6_556 6_556 ?
S4 Pt1 S3 92.48(14) . 6_556 ?
S3 Pt1 S3 176.3(3) . 6_556 ?
S6 Pt2 S6 87.6(2) . 6_556 ?
S6 Pt2 S7 178.35(17) . 6_556 ?
S6 Pt2 S7 92.07(14) 6_556 6_556 ?
S6 Pt2 S7 92.07(14) . . ?
S6 Pt2 S7 178.36(17) 6_556 . ?
S7 Pt2 S7 88.26(19) 6_556 . ?
C13 C9 C9 108(3) . 6_556 ?
C13 C9 S5 117(3) . . ?
C9 C9 S5 104.4(17) 6_556 . ?
C9B C9B S5 119(4) 6_556 . ?
C9B C9B C13 98(5) 6_556 6_556 ?
S5 C9B C13 120(3) . 6_556 ?

_refine_diff_density_max         3.010
_refine_diff_density_min         -0.661
_refine_diff_density_rms         0.164


# start Validation Reply Form
_vrf_PLAT234_shelx               
;
PROBLEM: Large Hirshfeld Difference C9       --C13      .       0.32 Ang.  
RESPONSE: This is due to the structural disorder in the ethylene group due to the presence of both enantiomers at the same position in the asymmetric unit.
;
####################################################################### 
# 
# 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_shelxl_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2386851'
loop_
_audit_author_name
_audit_author_address
'Narcis Avarvari'
;CNRS University of Angers
France
;
_audit_update_record             
;
2024-09-26 deposited with the CCDC.	2024-11-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H24 Pt S8'
_chemical_formula_sum            'C16 H24 Pt S8'
_chemical_formula_weight         667.92

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Pt Pt -4.5932 6.9264 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   P43212

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y+1/2, -z+1/4'
'-x, -y, z+1/2'
'-x+1/2, y+1/2, -z+3/4'
'y, x, -z'
'y+1/2, -x+1/2, z+1/4'
'-y+1/2, x+1/2, z+3/4'
'-y, -x, -z+1/2'

_cell_length_a                   14.7208(2)
_cell_length_b                   14.7208(2)
_cell_length_c                   20.8598(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4520.36(14)
_cell_formula_units_Z            8
_cell_measurement_temperature    150.0(4)
_cell_measurement_reflns_used    15348
_cell_measurement_theta_min      3.5690
_cell_measurement_theta_max      73.3940

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.963
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2608
_exptl_absorpt_coefficient_mu    18.514
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.18000
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.505
_oxdiff_exptl_absorpt_empirical_full_max 3.963
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      150.0(4)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Single source at offset, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 5.1990
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            37716
_diffrn_reflns_av_R_equivalents  0.0953
_diffrn_reflns_av_sigmaI/netI    0.0394
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.67
_diffrn_reflns_theta_max         73.99
_reflns_number_total             4531
_reflns_number_gt                4290
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0303P)²+43.6321P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.061(18)
_chemical_absolute_configuration syn
_refine_ls_number_reflns         4531
_refine_ls_number_parameters     227
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0445
_refine_ls_wR_factor_ref         0.1049
_refine_ls_wR_factor_gt          0.1027
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3567(8) 0.4230(8) 0.5160(5) 0.047(2) Uani 1 1 d . . .
H1 H 0.3939 0.4649 0.5414 0.057 Uiso 1 1 calc R . .
C2 C 0.2386(7) 0.2764(7) 0.5279(4) 0.034(2) Uani 1 1 d . . .
C3 C -0.0571(6) -0.0169(6) 0.5270(4) 0.035(2) Uani 1 1 d . . .
C4 C -0.2044(6) -0.1348(6) 0.5091(5) 0.035(2) Uani 1 1 d . . .
H4 H -0.2239 -0.1030 0.4702 0.042 Uiso 1 1 calc R . .
C5 C 0.3055(10) 0.4818(9) 0.4669(5) 0.060(3) Uani 1 1 d . . .
H5A H 0.3493 0.5087 0.4378 0.072 Uiso 1 1 calc R . .
H5B H 0.2659 0.4429 0.4419 0.072 Uiso 1 1 calc R . .
C6 C 0.2495(9) 0.5564(8) 0.4964(6) 0.061(3) Uani 1 1 d . . .
H6A H 0.2195 0.5900 0.4632 0.091 Uiso 1 1 calc R . .
H6B H 0.2884 0.5964 0.5203 0.091 Uiso 1 1 calc R . .
H6C H 0.2051 0.5304 0.5246 0.091 Uiso 1 1 calc R . .
C7 C -0.2881(8) -0.1742(9) 0.5418(6) 0.057(3) Uani 1 1 d . . .
H7A H -0.2694 -0.2070 0.5798 0.068 Uiso 1 1 calc R . .
H7B H -0.3170 -0.2171 0.5130 0.068 Uiso 1 1 calc R . .
C8 C -0.3580(8) -0.1004(10) 0.5610(8) 0.076(4) Uani 1 1 d . . .
H8A H -0.4089 -0.1286 0.5819 0.114 Uiso 1 1 calc R . .
H8B H -0.3785 -0.0691 0.5234 0.114 Uiso 1 1 calc R . .
H8C H -0.3300 -0.0579 0.5898 0.114 Uiso 1 1 calc R . .
C9 C 0.1507(7) 0.4026(7) 0.2957(5) 0.044(2) Uani 1 1 d . . .
H9 H 0.1941 0.4360 0.3224 0.052 Uiso 1 1 calc R . .
C10 C 0.0505(7) 0.2418(6) 0.2933(5) 0.036(2) Uani 1 1 d . . .
C11 C 0.0605(6) 0.2406(7) 0.2257(4) 0.036(2) Uani 1 1 d . . .
C12 C 0.2069(6) 0.3638(7) 0.2409(5) 0.039(2) Uani 1 1 d . . .
H12 H 0.2356 0.4158 0.2197 0.047 Uiso 1 1 calc R . .
C13 C 0.0805(9) 0.4712(8) 0.2769(6) 0.057(3) Uani 1 1 d . . .
H13A H 0.0351 0.4412 0.2507 0.069 Uiso 1 1 calc R . .
H13B H 0.1094 0.5171 0.2505 0.069 Uiso 1 1 calc R . .
C14 C 0.0326(12) 0.5184(10) 0.3321(8) 0.079(5) Uani 1 1 d . . .
H14A H -0.0117 0.5601 0.3155 0.119 Uiso 1 1 calc R . .
H14B H 0.0763 0.5511 0.3573 0.119 Uiso 1 1 calc R . .
H14C H 0.0029 0.4739 0.3584 0.119 Uiso 1 1 calc R . .
C15 C 0.2818(7) 0.3031(7) 0.2616(5) 0.045(2) Uani 1 1 d . . .
H15A H 0.2558 0.2464 0.2766 0.054 Uiso 1 1 calc R . .
H15B H 0.3129 0.3311 0.2975 0.054 Uiso 1 1 calc R . .
C16 C 0.3516(8) 0.2820(11) 0.2093(6) 0.070(4) Uani 1 1 d . . .
H16A H 0.3969 0.2416 0.2260 0.106 Uiso 1 1 calc R . .
H16B H 0.3800 0.3374 0.1955 0.106 Uiso 1 1 calc R . .
H16C H 0.3217 0.2539 0.1735 0.106 Uiso 1 1 calc R . .
Pt1 Pt 0.10971(2) 0.10971(2) 0.5000 0.03220(13) Uani 1 2 d S . .
Pt2 Pt -0.08774(2) 0.08774(2) 0.2500 0.03621(14) Uani 1 2 d S . .
S1 S 0.28127(19) 0.36787(19) 0.57148(11) 0.0437(6) Uani 1 1 d . . .
S2 S 0.14423(16) 0.23028(17) 0.56177(11) 0.0372(5) Uani 1 1 d . . .
S3 S -0.01003(15) 0.07399(18) 0.56199(11) 0.0389(5) Uani 1 1 d . . .
S4 S -0.15764(16) -0.05204(18) 0.56421(12) 0.0413(6) Uani 1 1 d . . .
S5 S 0.10611(19) 0.31346(17) 0.34723(11) 0.0419(5) Uani 1 1 d . . .
S6 S -0.02181(18) 0.16742(17) 0.32993(12) 0.0398(6) Uani 1 1 d . . .
S7 S -0.00145(17) 0.1679(2) 0.18045(12) 0.0408(6) Uani 1 1 d . . .
S8 S 0.13174(18) 0.3110(2) 0.18094(12) 0.0448(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 C1 1.53(2) 5_556 ?
C1 C5 1.538(16) . ?
C1 S1 1.797(10) . ?
C2 C2 1.403(19) 5_556 ?
C2 S2 1.700(10) . ?
C2 S1 1.742(10) . ?
C3 C3 1.405(17) 5_556 ?
C3 S3 1.674(9) . ?
C3 S4 1.748(10) . ?
C4 C4 1.499(19) 5_556 ?
C4 C7 1.522(14) . ?
C4 S4 1.811(8) . ?
C5 C6 1.505(18) . ?
C7 C8 1.549(18) . ?
C9 C13 1.499(16) . ?
C9 C12 1.522(14) . ?
C9 S5 1.819(12) . ?
C10 C11 1.419(13) . ?
C10 S6 1.707(11) . ?
C10 S5 1.746(10) . ?
C11 S7 1.693(9) . ?
C11 S8 1.745(11) . ?
C12 C15 1.483(14) . ?
C12 S8 1.843(9) . ?
C13 C14 1.519(18) . ?
C15 C16 1.531(16) . ?
Pt1 S3 2.248(2) 5_556 ?
Pt1 S3 2.248(2) . ?
Pt1 S2 2.251(2) 5_556 ?
Pt1 S2 2.251(2) . ?
Pt2 S6 2.258(2) . ?
Pt2 S6 2.258(2) 8 ?
Pt2 S7 2.261(3) 8 ?
Pt2 S7 2.261(3) . ?

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
C1 C1 C5 112.3(10) 5_556 . ?
C1 C1 S1 112.7(7) 5_556 . ?
C5 C1 S1 112.3(8) . . ?
C2 C2 S2 120.7(3) 5_556 . ?
C2 C2 S1 126.6(3) 5_556 . ?
S2 C2 S1 112.7(5) . . ?
C3 C3 S3 120.8(3) 5_556 . ?
C3 C3 S4 126.0(3) 5_556 . ?
S3 C3 S4 113.2(5) . . ?
C4 C4 C7 114.0(7) 5_556 . ?
C4 C4 S4 111.1(6) 5_556 . ?
C7 C4 S4 106.2(7) . . ?
C6 C5 C1 114.0(9) . . ?
C4 C7 C8 112.8(11) . . ?
C13 C9 C12 115.5(9) . . ?
C13 C9 S5 113.1(8) . . ?
C12 C9 S5 111.7(7) . . ?
C11 C10 S6 120.1(8) . . ?
C11 C10 S5 126.8(9) . . ?
S6 C10 S5 113.1(6) . . ?
C10 C11 S7 120.4(9) . . ?
C10 C11 S8 126.0(8) . . ?
S7 C11 S8 113.6(5) . . ?
C15 C12 C9 114.3(9) . . ?
C15 C12 S8 112.9(7) . . ?
C9 C12 S8 110.0(7) . . ?
C9 C13 C14 115.5(11) . . ?
C12 C15 C16 114.5(9) . . ?
S3 Pt1 S3 87.94(12) 5_556 . ?
S3 Pt1 S2 91.85(8) 5_556 5_556 ?
S3 Pt1 S2 179.45(10) . 5_556 ?
S3 Pt1 S2 179.44(10) 5_556 . ?
S3 Pt1 S2 91.85(8) . . ?
S2 Pt1 S2 88.37(12) 5_556 . ?
S6 Pt2 S6 172.73(14) . 8 ?
S6 Pt2 S7 92.43(9) . 8 ?
S6 Pt2 S7 87.77(9) 8 8 ?
S6 Pt2 S7 87.77(9) . . ?
S6 Pt2 S7 92.43(9) 8 . ?
S7 Pt2 S7 176.79(14) 8 . ?
C2 S1 C1 103.6(5) . . ?
C2 S2 Pt1 105.1(3) . . ?
C3 S3 Pt1 105.1(3) . . ?
C3 S4 C4 103.8(4) . . ?
C10 S5 C9 103.0(5) . . ?
C10 S6 Pt2 105.7(3) . . ?
C11 S7 Pt2 106.0(4) . . ?
C11 S8 C12 104.4(4) . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        73.99
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         5.093
_refine_diff_density_min         -1.873
_refine_diff_density_rms         0.157
