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

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

data_at1565_at
_database_code_depnum_ccdc_archive 'CCDC 2430036'
loop_
_audit_author_name
_audit_author_address
'Ana Torvisco'
;Technical University of Graz
Austria
;

_audit_update_record             
;
2025-03-10 deposited with the CCDC.	2025-05-27 downloaded from the CCDC.
;
_publcif_datablock.id            {85488732-9eba-4246-bb0b-59f7c75fdbf5}
# publcif _publ_body_element loop end
_audit_creation_date             2024-07-02
_audit_creation_method           
;
Olex2 1.5-ac6-020
(compiled 2024.02.14 svn.r2f8d729c for Rigaku Oxford Diffraction, GUI svn.r6966)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C8 H14 Ni O2 S4'
_chemical_formula_sum            'C8 H14 Ni O2 S4'
_chemical_formula_weight         329.14
_chemical_melting_point          ?
_chemical_oxdiff_formula         NiC20H20S4O
_chemical_oxdiff_usercomment     NiXaC3iso
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'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   8.6758(2)
_cell_length_b                   6.02210(10)
_cell_length_c                   13.1843(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.795(2)
_cell_angle_gamma                90
_cell_volume                     687.32(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    23065
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      78.8730
_cell_measurement_theta_min      3.3300
_shelx_estimated_absorpt_T_max   0.704
_shelx_estimated_absorpt_T_min   0.360
_exptl_absorpt_coefficient_mu    7.559
_exptl_absorpt_correction_T_max  0.869
_exptl_absorpt_correction_T_min  0.446
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.106a (Rigaku Oxford Diffraction, 2024)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             340
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 0 0.0261
-1 0 0 0.0261
1 -2 -2 0.0472
-1 2 2 0.0387
-2 0 -1 0.0466
1 0 1 0.0340
0 -1 -1 0.0486
-2 1 -2 0.0780
2 -1 2 0.0437
-1 1 -2 0.0892
1 -1 2 0.0537
1 1 -2 0.0709
-2 -1 2 0.0559
1 0 -2 0.0673
2 1 -2 0.0571
0 0 -1 0.0767

_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.0002 -0.0015 -0.0008 -0.0423 -0.1700 -0.0314
-1.0002 0.0015 0.0008 0.0423 0.1700 0.0314
0.9973 -1.9985 -1.9999 0.0047 -0.2682 0.5198
-0.9973 1.9985 1.9999 -0.0047 0.2682 -0.5198
-1.9997 0.0031 -0.9981 -0.0128 0.3607 0.1246
0.9994 -0.0016 0.9989 0.0551 -0.1907 -0.0932
-0.0015 -0.9985 -0.9995 0.0235 -0.0491 0.2756
-1.9965 1.0016 -1.9981 -0.2309 0.4512 -0.0276
1.9965 -1.0016 1.9981 0.2309 -0.4512 0.0276
-0.9963 1.0001 -1.9989 -0.2732 0.2812 -0.0590
0.9963 -1.0001 1.9989 0.2732 -0.2812 0.0590
1.0042 0.9970 -2.0006 -0.3577 -0.0588 -0.1219
-2.0045 -0.9955 2.0014 0.4000 0.2288 0.1534
1.0019 -0.0015 -2.0003 -0.2369 -0.1286 0.0920
2.0045 0.9955 -2.0014 -0.4000 -0.2288 -0.1534
0.0008 0.0000 -0.9998 -0.0973 0.0207 0.0617

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_av_unetI/netI     0.0081
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            28194
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.363
_diffrn_reflns_theta_min         5.109
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 100'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -21.00  26.00   0.50    1.00    --   53.17 -19.00  90.00   94
  2  ω    -26.00  20.00   0.50    1.00    --  -54.60  19.00   0.00   92
  3  ω   -127.00 -82.00   0.50    1.00    --  -54.60 -57.00 150.00   90
  4  ω   -129.00 -26.00   0.50    1.00    --  -54.60 -19.00-150.00  206
  5  ω   -123.00 -87.00   0.50    1.00    --  -54.60-125.00 -60.00   72
  6  ω    -98.00 -11.00   0.50    1.00    --  -76.64  77.00  30.00  174
  7  ω    -43.00  -1.00   0.50    1.00    --  -76.64  38.00-150.00   84
  8  ω    -98.00 -11.00   0.50    1.00    --  -76.64  77.00  30.00  174
  9  ω   -157.00 -85.00   0.50    4.00    --  -84.25 -58.00-110.66  144
 10  ω   -157.00 -85.00   0.50    4.00    --  -84.25 -58.00-110.66  144
 11  ω    100.00 167.00   0.50    4.00    --  101.05  77.00-120.00  134
 12  ω     36.00 106.00   0.50    4.00    --  101.05 -99.00  90.00  140
 13  ω     35.00 105.00   0.50    4.00    --  101.05 -77.00 120.00  140
 14  ω     28.00  66.00   0.50    4.00    --  101.05 -57.00-180.00   76
 15  ω     95.00 170.00   0.50    4.00    --  101.05 125.00 150.00  150
 16  ω     89.00 177.00   0.50    4.00    --  101.05  38.00  90.00  176
 17  ω     28.00  66.00   0.50    4.00    --  101.05 -57.00   0.00   76
 18  ω    101.00 166.00   0.50    4.00    --  101.05  79.00  49.00  130
 19  ω     36.00 106.00   0.50    4.00    --  101.05 -99.00 -60.00  140
 20  ω     89.00 177.00   0.50    4.00    --  101.05  38.00 -90.00  176
 21  ω     36.00 106.00   0.50    4.00    --  101.05 -99.00-150.00  140
 22  ω     89.00 177.00   0.50    4.00    --  101.05  38.00  90.00  176
 23  ω     36.00 106.00   0.50    4.00    --  101.05 -99.00 -90.00  140
 24  ω    100.00 167.00   0.50    4.00    --  101.05  77.00 120.00  134
 25  ω     28.00  66.00   0.50    4.00    --  101.05 -57.00-150.00   76
 26  ω     95.00 170.00   0.50    4.00    --  101.05 125.00  30.00  150
 27  ω     34.00 111.00   0.50    4.00    --  101.05-125.00 -30.00  154
 28  ω     28.00  66.00   0.50    4.00    --  101.05 -57.00 -30.00   76
 29  ω     36.00 106.00   0.50    4.00    --  101.05 -99.00  60.00  140
 30  ω     36.00 106.00   0.50    4.00    --  101.05 -99.00  60.00  140
 31  ω     36.00 106.00   0.50    4.00    --  101.05 -99.00 -30.00  140
 32  ω     34.00 111.00   0.50    4.00    --  101.05-125.00 -30.00  154
 33  ω     95.00 170.00   0.50    4.00    --  101.05 125.00   0.00  150
 34  ω     35.00 105.00   0.50    4.00    --  101.05 -77.00  30.00  140
 35  ω     95.00 170.00   0.50    4.00    --  101.05 125.00   0.00  150
 36  ω    100.00 167.00   0.50    4.00    --  101.05  77.00 150.00  134
 37  ω     28.00  66.00   0.50    4.00    --  101.05 -57.00 120.00   76
 38  ω     89.00 177.00   0.50    4.00    --  101.05  38.00 -90.00  176
 39  ω     36.00 106.00   0.50    4.00    --  101.05 -99.00 120.00  140
 40  ω     28.00  66.00   0.50    4.00    --  101.05 -57.00  60.00   76
 41  ω     40.00 134.00   0.50    4.00    --  105.75 -88.00 109.00  188
 42  ω     40.00 132.00   0.50    4.00    --  105.75 -84.00 161.62  184
 43  ω     40.00 134.00   0.50    4.00    --  105.75 -88.00 109.00  188
 44  ω     61.00 178.00   0.50    4.00    --  105.75  15.00  31.46  234
 45  ω     40.00 132.00   0.50    4.00    --  105.75 -84.00 161.62  184
 46  ω     40.00 134.00   0.50    4.00    --  105.75 -87.00 -42.34  188
 47  ω     40.00 134.00   0.50    4.00    --  105.75 -87.00 -42.34  188
 48  ω     37.00 172.00   0.50    4.00    --  105.75  -2.00  68.14  270
 49  ω     61.00 178.00   0.50    4.00    --  105.75  15.00  31.46  234
 50  ω     40.00 132.00   0.50    4.00    --  105.75 -85.00 -10.31  184
 51  ω     40.00 132.00   0.50    4.00    --  105.75 -85.00 -10.31  184
 52  ω     12.00  40.00   0.50    1.00    --   28.00  65.00  25.91   56
 53  ω     16.00  44.00   0.50    1.00    --   32.00  63.00 102.35   56
 54  ω     21.00  48.00   0.50    1.00    --   36.00  61.00-119.16   54
 55  ω     21.00  50.00   0.50    1.00    --   36.00  60.00  55.57   58
 56  ω     21.00  50.00   0.50    1.00    --   36.00  60.00-162.43   58
 57  ω   -146.00 -58.00   0.50    1.00    --  -72.00 -52.00 120.54  176
 58  ω   -145.00 -58.00   0.50    1.00    --  -72.00 -56.00  48.61  174
 59  ω   -145.00 -58.00   0.50    1.00    --  -72.00 -53.00-147.56  174
 60  ω   -145.00 -58.00   0.50    1.00    --  -72.00 -56.00  94.21  174
 61  ω   -145.00 -58.00   0.50    1.00    --  -72.00 -54.00-114.11  174
 62  ω   -146.00 -59.00   0.50    1.00    --  -72.00 -49.00 -36.51  174
 63  ω   -153.00 -65.00   0.50    1.00    --  -80.00 -56.00 168.25  176
 64  ω   -153.00 -65.00   0.50    1.00    --  -80.00 -56.00 -78.28  176
 65  ω   -153.00 -65.00   0.50    1.00    --  -80.00 -56.00  20.47  176
 66  ω     87.00 174.00   0.50    4.00    --  101.05  57.00 120.00  174
 67  ω     87.00 172.00   0.50    4.00    --  101.05  57.00-180.00  170
 68  ω     87.00 174.00   0.50    4.00    --  101.05  57.00-150.00  174
 69  ω     87.00 174.00   0.50    4.00    --  101.05  57.00 150.00  174
 70  ω     87.00 174.00   0.50    4.00    --  101.05  57.00 -60.00  174
 71  ω     87.00 174.00   0.50    4.00    --  101.05  57.00  30.00  174
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix-Arc 100'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0423611000
_diffrn_orient_matrix_UB_12      -0.1208591000
_diffrn_orient_matrix_UB_13      0.0973130000
_diffrn_orient_matrix_UB_21      -0.1698822000
_diffrn_orient_matrix_UB_22      0.0702949000
_diffrn_orient_matrix_UB_23      -0.0208352000
_diffrn_orient_matrix_UB_31      -0.0318208000
_diffrn_orient_matrix_UB_32      -0.2141721000
_diffrn_orient_matrix_UB_33      -0.0617756000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1460
_reflns_number_total             1467
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.106a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.106a 64-bit (release 01-02-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.106a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5-ac6-020 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac6-020 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.691
_refine_diff_density_min         -0.368
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     98
_refine_ls_number_reflns         1467
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0257
_refine_ls_R_factor_gt           0.0256
_refine_ls_restrained_S_all      1.108
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0462P)²+0.2244P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0692
_refine_ls_wR_factor_ref         0.0692
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.500000 0.500000 0.500000 0.02347(13) Uani 1 2 d S . P . .
S1 S 0.69699(4) 0.66432(6) 0.58297(3) 0.02968(13) Uani 1 1 d . . . . .
O1 O 0.77143(12) 0.45198(17) 0.75094(8) 0.0258(2) Uani 1 1 d . . . . .
C1 C 0.67759(17) 0.4593(2) 0.66993(11) 0.0242(3) Uani 1 1 d . . . . .
S2 S 0.52936(4) 0.28415(6) 0.63647(3) 0.02624(12) Uani 1 1 d . . . . .
C2 C 0.75908(17) 0.2716(2) 0.82702(10) 0.0248(3) Uani 1 1 d . . . . .
H2 H 0.649(2) 0.244(3) 0.8333(13) 0.021(4) Uiso 1 1 d . . . . .
C3 C 0.8438(2) 0.0705(3) 0.79214(13) 0.0339(3) Uani 1 1 d . . . . .
H3A H 0.947(3) 0.105(4) 0.7863(16) 0.043(6) Uiso 1 1 d . . . . .
H3B H 0.841(3) -0.043(4) 0.8462(19) 0.047(6) Uiso 1 1 d . . . . .
H3C H 0.791(3) 0.012(4) 0.725(2) 0.055(7) Uiso 1 1 d . . . . .
C4 C 0.8307(2) 0.3692(3) 0.92439(12) 0.0359(4) Uani 1 1 d . . . . .
H4A H 0.937(3) 0.416(4) 0.9150(16) 0.043(6) Uiso 1 1 d . . . . .
H4B H 0.828(3) 0.259(4) 0.9777(18) 0.043(5) Uiso 1 1 d . . . . .
H4C H 0.776(3) 0.493(5) 0.941(2) 0.059(7) Uiso 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
Ni1 S1 2.2021(3) . ?
Ni1 S1 2.2021(3) 3_666 ?
Ni1 S2 2.2206(3) 3_666 ?
Ni1 S2 2.2206(3) . ?
S1 C1 1.7006(15) . ?
O1 C1 1.3002(19) . ?
O1 C2 1.4870(17) . ?
C1 S2 1.6989(15) . ?
C2 H2 0.982(17) . ?
C2 C3 1.505(2) . ?
C2 C4 1.508(2) . ?
C3 H3A 0.93(2) . ?
C3 H3B 0.99(2) . ?
C3 H3C 1.03(3) . ?
C4 H4A 0.98(2) . ?
C4 H4B 0.97(2) . ?
C4 H4C 0.92(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
S1 Ni1 S1 180.0 . 3_666 ?
S1 Ni1 S2 100.550(12) . 3_666 ?
S1 Ni1 S2 79.450(12) . . ?
S1 Ni1 S2 79.450(12) 3_666 3_666 ?
S1 Ni1 S2 100.550(13) 3_666 . ?
S2 Ni1 S2 180.0 3_666 . ?
C1 S1 Ni1 84.29(5) . . ?
C1 O1 C2 120.65(11) . . ?
O1 C1 S1 119.60(11) . . ?
O1 C1 S2 127.90(11) . . ?
S2 C1 S1 112.50(9) . . ?
C1 S2 Ni1 83.75(5) . . ?
O1 C2 H2 107.2(10) . . ?
O1 C2 C3 108.87(12) . . ?
O1 C2 C4 104.22(12) . . ?
C3 C2 H2 112.7(10) . . ?
C3 C2 C4 113.07(14) . . ?
C4 C2 H2 110.2(10) . . ?
C2 C3 H3A 109.7(14) . . ?
C2 C3 H3B 107.4(13) . . ?
C2 C3 H3C 109.9(13) . . ?
H3A C3 H3B 106.6(19) . . ?
H3A C3 H3C 112.3(19) . . ?
H3B C3 H3C 110.7(19) . . ?
C2 C4 H4A 110.0(12) . . ?
C2 C4 H4B 108.8(14) . . ?
C2 C4 H4C 109.6(18) . . ?
H4A C4 H4B 110.8(18) . . ?
H4A C4 H4C 108(2) . . ?
H4B C4 H4C 110.0(19) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C3 H3C S1 1.03(3) 2.89(3) 3.8399(17) 153.4(17) 1_545 yes
C3 H3C S2 1.03(3) 2.98(3) 3.5456(17) 115.5(15) . yes
C4 H4C S1 0.92(3) 2.90(3) 3.7319(18) 152(2) 4_576 yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 S1 C1 O1 179.42(11) . . . . ?
Ni1 S1 C1 S2 -0.75(7) . . . . ?
S1 C1 S2 Ni1 0.75(7) . . . . ?
O1 C1 S2 Ni1 -179.45(13) . . . . ?
C1 O1 C2 C3 83.20(15) . . . . ?
C1 O1 C2 C4 -155.88(13) . . . . ?
C2 O1 C1 S1 -178.67(9) . . . . ?
C2 O1 C1 S2 1.54(19) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 2.067
_oxdiff_exptl_absorpt_empirical_full_min 0.634



_publcif_funding_html            
;
;
####################################################################### 
# 
# 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_at1566_at
_database_code_depnum_ccdc_archive 'CCDC 2430037'
loop_
_audit_author_name
_audit_author_address
'Ana Torvisco'
;Technical University of Graz
Austria
;

_audit_update_record             
;
2025-03-10 deposited with the CCDC.	2025-05-27 downloaded from the CCDC.
;
_publcif_datablock.id            {8d10241e-6ae9-4ebc-b559-0d3d5d4ae058}
# publcif _publ_body_element loop end
_audit_creation_date             2024-07-02
_audit_creation_method           
;
Olex2 1.5-ac6-020
(compiled 2024.02.14 svn.r2f8d729c for Rigaku Oxford Diffraction, GUI svn.r6966)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C10 H18 Ni O2 S4'
_chemical_formula_sum            'C10 H18 Ni O2 S4'
_chemical_formula_weight         357.19
_chemical_melting_point          ?
_chemical_oxdiff_formula         NiC20H20S4O
_chemical_oxdiff_usercomment     NiXaC4iso
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'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.00350(10)
_cell_length_b                   8.06610(10)
_cell_length_c                   8.75540(10)
_cell_angle_alpha                110.1600(10)
_cell_angle_beta                 99.1130(10)
_cell_angle_gamma                104.2810(10)
_cell_volume                     371.642(9)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    6967
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      77.1830
_cell_measurement_theta_min      5.5640
_shelx_estimated_absorpt_T_max   0.677
_shelx_estimated_absorpt_T_min   0.348
_exptl_absorpt_coefficient_mu    7.039
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.413
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.106a (Rigaku Oxford Diffraction, 2024)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.596
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             186
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 -1 0 0.0859
1 0 0 0.0767
-1 0 0 0.0892
-1 2 0 0.0397
1 -2 0 0.0550
1 0 -2 0.0495
-1 0 2 0.0828
0 1 -1 0.0430
1 -1 -2 0.0429
0 -2 -1 0.0357
0 1 0 0.0432
-1 2 -1 0.0382
-1 2 2 0.0297
0 0 1 0.0304
1 -2 2 0.0502
0 0 -1 0.0247

_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.098
_exptl_crystal_size_min          0.06
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.9981 -1.0000 -0.0089 -0.1416 -0.6285 -0.1018
0.9994 0.0004 0.0034 0.0327 0.2700 -0.0395
-0.9994 -0.0004 -0.0034 -0.0327 -0.2700 0.0395
-1.0005 1.9982 0.0006 0.1196 -0.0931 0.4008
1.0005 -1.9982 -0.0006 -0.1196 0.0931 -0.4008
1.0017 -0.0014 -1.9969 -0.3519 0.2109 -0.0350
-1.0017 0.0014 1.9969 0.3519 -0.2109 0.0350
0.0006 0.9984 -0.9981 -0.1161 0.0589 0.1829
1.0023 -1.0007 -1.9990 -0.4280 0.1224 -0.2157
0.0023 -1.9995 -1.0042 -0.3446 -0.2065 -0.3591
-0.0006 0.9993 0.0020 0.0762 0.0885 0.1807
-0.9993 1.9973 -0.9995 -0.0726 -0.1227 0.4030
-1.0029 2.0000 2.0010 0.5042 -0.0340 0.3963
-0.0012 0.0009 1.0002 0.1923 0.0296 -0.0022
0.9982 -1.9964 1.9997 0.2649 0.1522 -0.4052
0.0012 -0.0009 -1.0002 -0.1923 -0.0296 0.0022

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0104
_diffrn_reflns_av_unetI/netI     0.0070
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            7771
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.265
_diffrn_reflns_theta_min         5.586
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 100'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -43.00  -9.00   0.50    1.00    --    4.00 120.00 145.98   68
  2  ω      6.00  32.00   0.50    1.00    --   24.00  71.00 -50.10   52
  3  ω     34.00 103.00   0.50    1.00    --   53.17-125.00-150.00  138
  4  ω     34.00 103.00   0.50    1.00    --   53.17-125.00   0.00  138
  5  ω   -130.00 -43.00   0.50    1.00    --  -54.67 -38.00   0.00  174
  6  ω    -43.00  21.00   0.50    1.00    --  -54.67  38.00 -90.00  128
  7  ω    -43.00  -1.00   0.50    1.00    --  -76.64  38.00 120.00   84
  8  ω    -43.00  -1.00   0.50    1.00    --  -76.64  38.00 -30.00   84
  9  ω    -43.00  -1.00   0.50    1.00    --  -76.64  38.00-180.00   84
 10  ω     35.00 105.00   0.50    1.00    --  101.05 -77.00  90.00  140
 11  ω     95.00 170.00   0.50    1.00    --  101.05 125.00 120.00  150
 12  ω     36.00 106.00   0.50    1.00    --  101.05 -99.00 -30.00  140
 13  ω     89.00 177.00   0.50    1.00    --  101.05  38.00-180.00  176
 14  ω     36.00 106.00   0.50    1.00    --  101.05 -99.00-180.00  140
 15  ω     36.00 106.00   0.50    1.00    --  101.05 -99.00 -30.00  140
 16  ω     36.00 106.00   0.50    1.00    --  101.05 -99.00  30.00  140
 17  ω     28.00  66.00   0.50    1.00    --  101.05 -57.00  30.00   76
 18  ω     95.00 170.00   0.50    1.00    --  101.05 125.00   0.00  150
 19  ω     34.00 111.00   0.50    1.00    --  101.05-125.00 -60.00  154
 20  ω     34.00 169.00   0.50    1.00    --  101.05   0.00  30.00  270
 21  ω     38.00 117.00   0.50    1.00    --  101.05-132.00 -25.00  158
 22  ω     34.00 111.00   0.50    1.00    --  101.05-125.00 -60.00  154
 23  ω     34.00 111.00   0.50    1.00    --  101.05-125.00 120.00  154
 24  ω    100.00 167.00   0.50    1.00    --  101.05  77.00 -30.00  134
 25  ω     34.00 169.00   0.50    1.00    --  101.05   0.00  30.00  270
 26  ω     28.00  66.00   0.50    1.00    --  101.05 -57.00 -60.00   76
 27  ω     34.00 111.00   0.50    1.00    --  101.05-125.00 -90.00  154
 28  ω     35.00 105.00   0.50    1.00    --  101.05 -77.00-180.00  140
 29  ω     35.00 105.00   0.50    1.00    --  101.05 -77.00-180.00  140
 30  ω     35.00 105.00   0.50    1.00    --  101.05 -77.00 120.00  140
 31  ω     36.00 106.00   0.50    1.00    --  101.05 -99.00  60.00  140
 32  ω     28.00  66.00   0.50    1.00    --  101.05 -57.00 120.00   76
 33  ω     42.00 121.00   0.50    1.00    --  101.05-138.00 157.00  158
 34  ω     42.00 121.00   0.50    1.00    --  101.05-138.00 157.00  158
 35  ω     29.00  65.00   0.50    1.00    --  101.05 -57.00 -90.00   72
 36  ω    115.00 148.00   0.50    1.00    --  101.05  77.00   0.00   66
 37  ω     82.00 108.00   0.50    1.00    --  105.75 -82.00-148.44   52
 38  ω     42.00  78.00   0.50    1.00    --  105.75 -82.00-148.44   72
 39  ω     99.00 142.00   0.50    1.00    --  105.75   4.00 174.45   86
 40  ω     47.00  79.00   0.50    1.00    --  105.75   4.00 174.45   64
 41  ω     69.00 107.00   0.50    1.00    --  105.75 -79.00 -29.17   76
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix-Arc 100'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0320451000
_diffrn_orient_matrix_UB_12      0.0758558000
_diffrn_orient_matrix_UB_13      0.1922201000
_diffrn_orient_matrix_UB_21      0.2700584000
_diffrn_orient_matrix_UB_22      0.0886183000
_diffrn_orient_matrix_UB_23      0.0297984000
_diffrn_orient_matrix_UB_31      -0.0395327000
_diffrn_orient_matrix_UB_32      0.1807677000
_diffrn_orient_matrix_UB_33      -0.0024295000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1561
_reflns_number_total             1566
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.106a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.106a 64-bit (release 01-02-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.106a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5-ac6-020 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac6-020 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.349
_refine_diff_density_min         -0.202
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       0.0082(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/1 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     116
_refine_ls_number_reflns         1566
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0169
_refine_ls_R_factor_gt           0.0168
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0245P)²+0.1368P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0446
_refine_ls_wR_factor_ref         0.0446
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.000000 0.500000 0.500000 0.01542(9) Uani 1 2 d S . P . .
S1 S 0.03293(5) 0.40218(4) 0.23888(3) 0.01861(9) Uani 1 1 d . . . . .
O1 O 0.43838(14) 0.60490(11) 0.23015(10) 0.01917(17) Uani 1 1 d . . . . .
C1 C 0.3006(2) 0.57505(15) 0.32568(14) 0.0164(2) Uani 1 1 d . . . . .
S2 S 0.35610(5) 0.69499(4) 0.53735(3) 0.01740(9) Uani 1 1 d . . . . .
C2 C 0.6687(2) 0.75559(15) 0.30749(14) 0.0177(2) Uani 1 1 d . . . . .
H2A H 0.769(3) 0.724(2) 0.3841(18) 0.020(3) Uiso 1 1 d . . . . .
H2B H 0.639(3) 0.865(2) 0.3682(19) 0.026(4) Uiso 1 1 d . . . . .
C3 C 0.77311(19) 0.77247(15) 0.16517(14) 0.0162(2) Uani 1 1 d . . . . .
H3 H 0.782(3) 0.652(2) 0.1020(18) 0.019(3) Uiso 1 1 d . . . . .
C4 C 0.6180(2) 0.83287(17) 0.05275(15) 0.0215(2) Uani 1 1 d . . . . .
H4A H 0.459(3) 0.746(2) 0.005(2) 0.030(4) Uiso 1 1 d . . . . .
H4B H 0.684(3) 0.838(2) -0.039(2) 0.027(4) Uiso 1 1 d . . . . .
H4C H 0.612(3) 0.955(2) 0.116(2) 0.031(4) Uiso 1 1 d . . . . .
C5 C 1.0264(2) 0.91144(16) 0.24042(15) 0.0210(2) Uani 1 1 d . . . . .
H5A H 1.026(3) 1.034(2) 0.303(2) 0.027(4) Uiso 1 1 d . . . . .
H5B H 1.101(3) 0.915(2) 0.152(2) 0.031(4) Uiso 1 1 d . . . . .
H5C H 1.126(3) 0.877(2) 0.315(2) 0.028(4) Uiso 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
Ni1 S1 2.2057(3) . ?
Ni1 S1 2.2058(3) 2_566 ?
Ni1 S2 2.2173(3) . ?
Ni1 S2 2.2173(3) 2_566 ?
S1 C1 1.6975(11) . ?
O1 C1 1.3044(14) . ?
O1 C2 1.4678(13) . ?
C1 S2 1.7003(11) . ?
C2 H2A 0.974(14) . ?
C2 H2B 0.938(16) . ?
C2 C3 1.5122(15) . ?
C3 H3 0.958(14) . ?
C3 C4 1.5289(15) . ?
C3 C5 1.5283(15) . ?
C4 H4A 0.960(17) . ?
C4 H4B 0.962(16) . ?
C4 H4C 0.962(17) . ?
C5 H5A 0.955(16) . ?
C5 H5B 0.960(17) . ?
C5 H5C 0.969(16) . ?

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 S1 180.0 . 2_566 ?
S1 Ni1 S2 100.191(10) . 2_566 ?
S1 Ni1 S2 79.808(10) . . ?
S1 Ni1 S2 79.808(10) 2_566 2_566 ?
S1 Ni1 S2 100.192(10) 2_566 . ?
S2 Ni1 S2 180.0 . 2_566 ?
C1 S1 Ni1 83.68(4) . . ?
C1 O1 C2 119.01(9) . . ?
S1 C1 S2 113.24(6) . . ?
O1 C1 S1 119.83(8) . . ?
O1 C1 S2 126.92(9) . . ?
C1 S2 Ni1 83.26(4) . . ?
O1 C2 H2A 108.3(8) . . ?
O1 C2 H2B 107.3(9) . . ?
O1 C2 C3 107.03(8) . . ?
H2A C2 H2B 109.9(12) . . ?
C3 C2 H2A 112.5(9) . . ?
C3 C2 H2B 111.6(9) . . ?
C2 C3 H3 106.5(9) . . ?
C2 C3 C4 111.15(9) . . ?
C2 C3 C5 108.83(9) . . ?
C4 C3 H3 110.7(9) . . ?
C5 C3 H3 108.4(9) . . ?
C5 C3 C4 111.07(9) . . ?
C3 C4 H4A 111.1(9) . . ?
C3 C4 H4B 109.7(9) . . ?
C3 C4 H4C 110.7(9) . . ?
H4A C4 H4B 107.7(13) . . ?
H4A C4 H4C 109.5(13) . . ?
H4B C4 H4C 108.0(13) . . ?
C3 C5 H5A 111.2(9) . . ?
C3 C5 H5B 110.0(10) . . ?
C3 C5 H5C 112.0(9) . . ?
H5A C5 H5B 108.4(13) . . ?
H5A C5 H5C 108.1(13) . . ?
H5B C5 H5C 106.9(13) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 S1 C1 O1 -179.16(9) . . . . ?
Ni1 S1 C1 S2 0.20(5) . . . . ?
S1 C1 S2 Ni1 -0.20(5) . . . . ?
O1 C1 S2 Ni1 179.10(10) . . . . ?
O1 C2 C3 C4 64.17(11) . . . . ?
O1 C2 C3 C5 -173.20(8) . . . . ?
C1 O1 C2 C3 -173.09(9) . . . . ?
C2 O1 C1 S1 179.73(7) . . . . ?
C2 O1 C1 S2 0.46(15) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.173
_oxdiff_exptl_absorpt_empirical_full_min 0.869



_publcif_funding_html            
;
;
####################################################################### 
# 
# 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_at1549_cu_at
_database_code_depnum_ccdc_archive 'CCDC 2430039'
loop_
_audit_author_name
_audit_author_address
'Ana Torvisco'
;Technical University of Graz
Austria
;

_audit_update_record             
;
2025-03-10 deposited with the CCDC.	2025-05-27 downloaded from the CCDC.
;
_publcif_datablock.id            {58ff3931-fe47-4f2c-93b1-8481184e4bf2}
# publcif _publ_body_element loop end
_audit_creation_date             2024-09-30
_audit_creation_method           
;
Olex2 1.5-ac6-020
(compiled 2024.02.14 svn.r2f8d729c for Rigaku Oxford Diffraction, GUI svn.r6966)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C14 H26 Ni O2 S4'
_chemical_formula_sum            'C14 H26 Ni O2 S4'
_chemical_formula_weight         413.30
_chemical_melting_point          ?
_chemical_oxdiff_formula         NiC7H14OS2
_chemical_oxdiff_usercomment     'NiXaC6 - orange/green'
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'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.7876(2)
_cell_length_b                   7.5569(3)
_cell_length_c                   10.4461(4)
_cell_angle_alpha                101.898(3)
_cell_angle_beta                 98.291(3)
_cell_angle_gamma                111.480(3)
_cell_volume                     473.47(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    6532
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      77.0100
_cell_measurement_theta_min      4.4170
_shelx_estimated_absorpt_T_max   0.752
_shelx_estimated_absorpt_T_min   0.416
_exptl_absorpt_coefficient_mu    5.602
_exptl_absorpt_correction_T_max  0.361
_exptl_absorpt_correction_T_min  0.040
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.124a (Rigaku Oxford Diffraction, 2024)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light orange'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             218
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 -2 -1 0.1001
-2 1 1 0.0787
2 -1 -2 0.0711
1 0 2 0.0255
0 0 -1 0.0238
-1 0 1 0.0555
0 0 1 0.0331
1 0 -1 0.0324
1 1 -2 0.0519
-1 0 -2 0.0282
1 2 -2 0.0613
0 1 -1 0.0683
0 -1 1 0.0843
-1 2 0 0.0755
-1 -1 1 0.0365

_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.092
_exptl_crystal_size_min          0.054
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
2.0058 -2.0191 -0.9947 -0.5329 0.1375 0.0069
-2.0050 1.0135 0.9974 0.4538 0.0584 -0.0961
2.0070 -1.0166 -1.9944 -0.5127 -0.0941 -0.0427
0.9973 0.0039 1.9927 -0.0402 -0.0379 0.4397
0.0019 -0.0031 -0.9971 -0.0589 -0.0357 -0.1388
-1.0031 0.0055 0.9985 0.2168 0.1450 -0.0233
-0.0019 0.0031 0.9971 0.0589 0.0357 0.1388
1.0031 -0.0055 -0.9985 -0.2168 -0.1450 0.0233
1.0043 0.9970 -1.9982 -0.1967 -0.3767 -0.0262
-0.9973 -0.0039 -1.9927 0.0402 0.0379 -0.4397
1.0035 2.0026 -2.0009 -0.1176 -0.5727 0.0630
0.0012 1.0025 -0.9997 0.0202 -0.2317 -0.0495
-0.0012 -1.0025 0.9997 -0.0202 0.2317 0.0495
-1.0027 2.0136 -0.0038 0.3161 -0.2826 0.0164
-1.0023 -1.0001 1.0012 0.1378 0.3410 -0.1126

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_av_unetI/netI     0.0197
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8834
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.095
_diffrn_reflns_theta_min         4.457
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 100'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -53.00 -27.00   0.50    0.70    --   16.00 153.00 142.92   52
  2  ω     34.00 103.00   0.50    0.70    --   52.67-125.00 120.00  138
  3  ω     34.00 103.00   0.50    0.70    --   52.67-125.00  60.00  138
  4  ω     34.00 103.00   0.50    0.70    --   52.67-125.00 -90.00  138
  5  ω     34.00 103.00   0.50    0.70    --   52.67-125.00 -90.00  138
  6  ω     34.00 103.00   0.50    0.70    --   52.67-125.00 120.00  138
  7  ω    -76.00  12.00   0.50    0.70    --  -54.42  77.00 150.00  176
  8  ω    -76.00  12.00   0.50    0.70    --  -54.42  77.00 150.00  176
  9  ω   -122.00  13.00   0.50    0.70    --  -54.42   0.00 -30.00  270
 10  ω    -43.00  -1.00   0.50    0.70    --  -76.64  38.00-180.00   84
 11  ω    -66.00  -4.00   0.50    0.70    --  -76.64  57.00 -30.00  124
 12  ω    -43.00  -1.00   0.50    0.70    --  -76.64  38.00  30.00   84
 13  ω     36.00 106.00   0.50    2.80    --  101.05 -99.00 150.00  140
 14  ω     72.00 176.00   0.50    2.80    --  101.05  19.00  90.00  208
 15  ω     28.00  66.00   0.50    2.80    --  101.05 -57.00   0.00   76
 16  ω     36.00 106.00   0.50    2.80    --  101.05 -99.00   0.00  140
 17  ω     89.00 177.00   0.50    2.80    --  101.05  38.00   0.00  176
 18  ω    100.00 167.00   0.50    2.80    --  101.05  77.00  90.00  134
 19  ω     36.00 106.00   0.50    2.80    --  101.05 -99.00 -90.00  140
 20  ω     28.00  66.00   0.50    2.80    --  101.05 -57.00 120.00   76
 21  ω     89.00 177.00   0.50    2.80    --  101.05  38.00 120.00  176
 22  ω     36.00 106.00   0.50    2.80    --  101.05 -99.00 -90.00  140
 23  ω     36.00 106.00   0.50    2.80    --  101.05 -99.00  60.00  140
 24  ω     34.00 111.00   0.50    2.80    --  101.05-125.00 -90.00  154
 25  ω     95.00 170.00   0.50    2.80    --  101.05 125.00 -60.00  150
 26  ω     36.00 106.00   0.50    2.80    --  101.05 -99.00 -30.00  140
 27  ω     35.00 105.00   0.50    2.80    --  101.05 -77.00  60.00  140
 28  ω     36.00 106.00   0.50    2.80    --  101.05 -99.00-180.00  140
 29  ω     72.00 176.00   0.50    2.80    --  101.05  19.00  90.00  208
 30  ω     35.00 105.00   0.50    2.80    --  101.05 -77.00   0.00  140
 31  ω     35.00 105.00   0.50    2.80    --  101.05 -77.00 150.00  140
 32  ω    100.00 167.00   0.50    2.80    --  101.05  77.00  60.00  134
 33  ω    100.00 167.00   0.50    2.80    --  101.05  77.00  60.00  134
 34  ω     36.00 106.00   0.50    2.80    --  101.05 -99.00 120.00  140
 35  ω    100.00 167.00   0.50    2.80    --  101.05  77.00  30.00  134
 36  ω     28.00  66.00   0.50    2.80    --  101.05 -57.00-180.00   76
 37  ω     36.00 106.00   0.50    2.80    --  101.05 -99.00 -60.00  140
 38  ω   -142.00-108.00   0.50    0.70    --  -68.00 -52.00-104.80   68
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix-Arc 100'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1574971000
_diffrn_orient_matrix_UB_12      0.0786414000
_diffrn_orient_matrix_UB_13      0.0584966000
_diffrn_orient_matrix_UB_21      -0.1096131000
_diffrn_orient_matrix_UB_22      -0.1948510000
_diffrn_orient_matrix_UB_23      0.0362140000
_diffrn_orient_matrix_UB_31      0.1623194000
_diffrn_orient_matrix_UB_32      0.0892553000
_diffrn_orient_matrix_UB_33      0.1392337000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1750
_reflns_number_total             1855
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.124a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.92a 64-bit (release 05-10-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.124a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5-ac6-020 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac6-020 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_refine_diff_density_max         2.441
_refine_diff_density_min         -0.714
_refine_diff_density_rms         0.230
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         1855
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0731
_refine_ls_R_factor_gt           0.0719
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1535P)²+0.0139P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1732
_refine_ls_wR_factor_ref         0.1756
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H) groups, All C(H,H,H) groups
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.500000 1.000000 0.500000 0.0365(3) Uani 1 2 d S . P . .
S1 S 0.70505(10) 0.82857(10) 0.50372(6) 0.0381(3) Uani 1 1 d . . . . .
S2 S 0.30826(10) 0.74421(10) 0.32152(7) 0.0399(3) Uani 1 1 d . . . . .
O1 O 0.5139(3) 0.5121(3) 0.2858(2) 0.0395(5) Uani 1 1 d . . . . .
C1 C 0.5137(4) 0.6725(4) 0.3610(3) 0.0370(6) Uani 1 1 d . . . . .
C5 C 0.7605(4) -0.0111(4) 0.1364(3) 0.0386(6) Uani 1 1 d . . . . .
H5A H 0.765(7) 0.016(7) 0.047(4) 0.058 Uiso 1 1 d . U . . .
H5B H 0.608(7) -0.114(7) 0.133(4) 0.058 Uiso 1 1 d . U . . .
C6 C 0.9207(5) -0.1055(4) 0.1573(3) 0.0395(6) Uani 1 1 d . . . . .
H6A H 1.067(7) -0.010(7) 0.161(4) 0.059 Uiso 1 1 d . U . . .
H6B H 0.913(7) -0.123(6) 0.247(4) 0.059 Uiso 1 1 d . U . . .
C3 C 0.6428(5) 0.2618(4) 0.2188(3) 0.0398(6) Uani 1 1 d . . . . .
H3A H 0.637(7) 0.281(7) 0.131(4) 0.060 Uiso 1 1 d . U . . .
H3B H 0.505(7) 0.169(7) 0.224(4) 0.060 Uiso 1 1 d . U . . .
C7 C 0.8582(5) -0.2991(5) 0.0491(3) 0.0453(7) Uani 1 1 d . . . . .
H7A H 0.850(7) -0.285(7) -0.039(5) 0.068 Uiso 1 1 d . U . . .
H7B H 0.712(8) -0.396(7) 0.050(4) 0.068 Uiso 1 1 d . U . . .
H7C H 0.963(8) -0.359(7) 0.058(4) 0.068 Uiso 1 1 d . U . . .
C4 C 0.8135(4) 0.1788(4) 0.2450(3) 0.0380(6) Uani 1 1 d . . . . .
H4A H 0.955(7) 0.278(7) 0.251(4) 0.057 Uiso 1 1 d . U . . .
H4B H 0.819(7) 0.161(7) 0.331(4) 0.057 Uiso 1 1 d . U . . .
C2 C 0.6930(4) 0.4534(4) 0.3231(3) 0.0384(6) Uani 1 1 d . . . . .
H2A H 0.691(7) 0.427(6) 0.414(4) 0.058 Uiso 1 1 d . U . . .
H2B H 0.831(7) 0.569(6) 0.324(4) 0.058 Uiso 1 1 d . 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 2.2232(7) 2_676 ?
Ni1 S1 2.2232(7) . ?
Ni1 S2 2.2087(7) . ?
Ni1 S2 2.2087(7) 2_676 ?
S1 C1 1.701(3) . ?
S2 C1 1.699(3) . ?
O1 C1 1.302(4) . ?
O1 C2 1.468(3) . ?
C5 H5A 1.00(4) . ?
C5 H5B 1.03(4) . ?
C5 C6 1.518(4) . ?
C5 C4 1.519(4) . ?
C6 H6A 0.98(4) . ?
C6 H6B 0.98(4) . ?
C6 C7 1.525(4) . ?
C3 H3A 0.96(4) . ?
C3 H3B 0.96(5) . ?
C3 C4 1.524(4) . ?
C3 C2 1.510(4) . ?
C7 H7A 0.94(5) . ?
C7 H7B 1.00(5) . ?
C7 H7C 0.98(5) . ?
C4 H4A 0.96(4) . ?
C4 H4B 0.94(4) . ?
C2 H2A 1.01(4) . ?
C2 H2B 1.02(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 Ni1 S1 180.0 . 2_676 ?
S2 Ni1 S1 79.59(2) 2_676 2_676 ?
S2 Ni1 S1 100.41(2) 2_676 . ?
S2 Ni1 S1 100.41(2) . 2_676 ?
S2 Ni1 S1 79.59(2) . . ?
S2 Ni1 S2 180.00(3) . 2_676 ?
C1 S1 Ni1 83.40(10) . . ?
C1 S2 Ni1 83.90(10) . . ?
C1 O1 C2 119.3(2) . . ?
S2 C1 S1 113.04(18) . . ?
O1 C1 S1 126.4(2) . . ?
O1 C1 S2 120.6(2) . . ?
H5A C5 H5B 110(3) . . ?
C6 C5 H5A 105(3) . . ?
C6 C5 H5B 108(2) . . ?
C6 C5 C4 114.3(2) . . ?
C4 C5 H5A 110(3) . . ?
C4 C5 H5B 109(3) . . ?
C5 C6 H6A 109(3) . . ?
C5 C6 H6B 101(3) . . ?
C5 C6 C7 112.8(2) . . ?
H6A C6 H6B 110(3) . . ?
C7 C6 H6A 111(3) . . ?
C7 C6 H6B 114(3) . . ?
H3A C3 H3B 111(3) . . ?
C4 C3 H3A 107(3) . . ?
C4 C3 H3B 109(3) . . ?
C2 C3 H3A 110(3) . . ?
C2 C3 H3B 106(3) . . ?
C2 C3 C4 112.7(2) . . ?
C6 C7 H7A 114(3) . . ?
C6 C7 H7B 109(3) . . ?
C6 C7 H7C 114(3) . . ?
H7A C7 H7B 107(3) . . ?
H7A C7 H7C 103(4) . . ?
H7B C7 H7C 109(4) . . ?
C5 C4 C3 111.2(2) . . ?
C5 C4 H4A 111(3) . . ?
C5 C4 H4B 113(3) . . ?
C3 C4 H4A 109(3) . . ?
C3 C4 H4B 107(3) . . ?
H4A C4 H4B 106(3) . . ?
O1 C2 C3 106.3(2) . . ?
O1 C2 H2A 108(3) . . ?
O1 C2 H2B 105(2) . . ?
C3 C2 H2A 109(3) . . ?
C3 C2 H2B 115(2) . . ?
H2A C2 H2B 113(3) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C2 H2B S2 1.02(4) 3.02(4) 3.948(3) 151(3) 1_655 yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 S1 C1 S2 -2.47(13) . . . . ?
Ni1 S1 C1 O1 177.9(2) . . . . ?
Ni1 S2 C1 S1 2.48(13) . . . . ?
Ni1 S2 C1 O1 -177.9(2) . . . . ?
C1 O1 C2 C3 178.7(2) . . . . ?
C6 C5 C4 C3 -178.7(2) . . . . ?
C4 C5 C6 C7 178.1(2) . . . . ?
C4 C3 C2 O1 -179.0(2) . . . . ?
C2 O1 C1 S1 0.0(4) . . . . ?
C2 O1 C1 S2 -179.62(17) . . . . ?
C2 C3 C4 C5 -178.6(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.477
_oxdiff_exptl_absorpt_empirical_full_min 0.666



_publcif_funding_html            
;
;
####################################################################### 
# 
# 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_at1578_at
_database_code_depnum_ccdc_archive 'CCDC 2430038'
loop_
_audit_author_name
_audit_author_address
'Ana Torvisco'
;Technical University of Graz
Austria
;

_audit_update_record             
;
2025-03-10 deposited with the CCDC.	2025-05-27 downloaded from the CCDC.
;
_publcif_datablock.id            {75d75c30-646b-48d3-91ad-423585dad794}
# publcif _publ_body_element loop end
_audit_creation_date             2024-09-30
_audit_creation_method           
;
Olex2 1.5-ac6-020
(compiled 2024.02.14 svn.r2f8d729c for Rigaku Oxford Diffraction, GUI svn.r6966)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H22 Ni O2 S4'
_chemical_formula_sum            'C12 H22 Ni O2 S4'
_chemical_formula_weight         385.24
_chemical_melting_point          ?
_chemical_oxdiff_formula         NiCHSO
_chemical_oxdiff_usercomment     NiXaC5neo
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'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.2156(3)
_cell_length_b                   6.3279(3)
_cell_length_c                   11.3967(5)
_cell_angle_alpha                80.452(4)
_cell_angle_beta                 89.570(3)
_cell_angle_gamma                86.522(4)
_cell_volume                     441.23(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    12510
_cell_measurement_temperature    100.00(15)
_cell_measurement_theta_max      77.5380
_cell_measurement_theta_min      3.8940
_shelx_estimated_absorpt_T_max   0.926
_shelx_estimated_absorpt_T_min   0.403
_exptl_absorpt_coefficient_mu    5.970
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.450
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.137a (Rigaku Oxford Diffraction, 2024)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             202
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 0 0.0580
-1 0 0 0.0818
0 -1 0 0.0893
0 1 0 0.0827
0 0 -1 0.0086
0 0 1 0.0047

_exptl_crystal_size_max          0.186
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.013
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.9991 -0.0010 -0.0016 0.0154 0.0098 0.2475
-0.9991 0.0010 0.0016 -0.0154 -0.0098 -0.2475
0.0000 -1.0003 -0.0014 0.0332 0.2451 0.0034
-0.0000 1.0003 0.0014 -0.0332 -0.2451 -0.0034
-0.0001 0.0004 -0.9989 -0.1366 -0.0045 0.0084
0.0001 -0.0004 0.9989 0.1366 0.0045 -0.0084

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0498
_diffrn_reflns_av_unetI/netI     0.0217
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            16270
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.486
_diffrn_reflns_theta_min         3.933
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(15)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 100'
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     34.00 102.00   0.50    0.90    --   52.17-125.00-180.00  136
  2  ω     36.00 104.00   0.50    0.90    --   52.17-127.00 -35.00  136
  3  ω     36.00 104.00   0.50    0.90    --   52.17-127.00 -35.00  136
  4  ω    -26.00  21.00   0.50    0.90    --  -53.67  19.00 150.00   94
  5  ω    -43.00  22.00   0.50    0.90    --  -53.67  38.00   0.00  130
  6  ω   -126.00 -39.00   0.50    0.90    --  -53.67 -57.00-150.00  174
  7  ω    -43.00  -1.00   0.50    0.90    --  -76.64  38.00 -30.00   84
  8  ω   -145.00 -87.00   0.50    0.90    --  -76.64-125.00  60.00  116
  9  ω    -98.00 -11.00   0.50    0.90    --  -76.64  77.00  60.00  174
 10  ω    -98.00 -11.00   0.50    0.90    --  -76.64  77.00  60.00  174
 11  ω   -142.00-100.00   0.50    0.90    --  -76.64 -77.00 -60.00   84
 12  ω   -142.00-100.00   0.50    0.90    --  -76.64 -77.00  90.00   84
 13  ω     36.00 106.00   0.50    0.90    --  101.05 -99.00  30.00  140
 14  ω     36.00 106.00   0.50    0.90    --  101.05 -99.00 -90.00  140
 15  ω    100.00 167.00   0.50    0.90    --  101.05  77.00 -90.00  134
 16  ω    100.00 167.00   0.50    0.90    --  101.05  77.00 150.00  134
 17  ω    100.00 167.00   0.50    0.90    --  101.05  77.00 -60.00  134
 18  ω    100.00 167.00   0.50    0.90    --  101.05  77.00-120.00  134
 19  ω     28.00  66.00   0.50    0.90    --  101.05 -57.00 -30.00   76
 20  ω     35.00 105.00   0.50    0.90    --  101.05 -77.00  60.00  140
 21  ω     34.00 111.00   0.50    0.90    --  101.05-125.00-150.00  154
 22  ω    100.00 167.00   0.50    0.90    --  101.05  77.00-180.00  134
 23  ω    100.00 167.00   0.50    0.90    --  101.05  77.00  30.00  134
 24  ω     35.00 105.00   0.50    0.90    --  101.05 -77.00-180.00  140
 25  ω     36.00 106.00   0.50    0.90    --  101.05 -99.00  60.00  140
 26  ω     34.00 111.00   0.50    0.90    --  101.05-125.00 -90.00  154
 27  ω     87.00 174.00   0.50    0.90    --  101.05  57.00  90.00  174
 28  ω     36.00 106.00   0.50    0.90    --  101.05 -99.00 120.00  140
 29  ω     28.00  66.00   0.50    0.90    --  101.05 -57.00-150.00   76
 30  ω     36.00 106.00   0.50    0.90    --  101.05 -99.00 -60.00  140
 31  ω     36.00 106.00   0.50    0.90    --  101.05 -99.00   0.00  140
 32  ω     35.00 105.00   0.50    0.90    --  101.05 -77.00 -90.00  140
 33  ω     28.00  66.00   0.50    0.90    --  101.05 -57.00 -60.00   76
 34  ω     35.00 105.00   0.50    0.90    --  101.05 -77.00 120.00  140
 35  ω     34.00 111.00   0.50    0.90    --  101.05-125.00 120.00  154
 36  ω      7.00  33.00   0.50    0.90    --   24.00  70.00  -7.30   52
 37  ω    -42.00 -16.00   0.50    0.90    --  -32.00 -64.00  35.86   52
 38  ω    -48.00 -21.00   0.50    0.90    --  -36.00 -61.00 104.20   54
 39  ω     38.00 125.00   0.50    0.90    --   52.17  57.00   0.00  174
 40  ω   -142.00 -55.00   0.50    0.90    --  -68.00 -49.00  36.10  174
 41  ω   -142.00 -54.00   0.50    0.90    --  -68.00 -52.00 119.75  176
 42  ω   -146.00 -58.00   0.50    0.90    --  -72.00 -51.00  85.40  176
 43  ω   -145.00 -58.00   0.50    0.90    --  -72.00 -55.00   2.89  174
 44  ω   -146.00 -58.00   0.50    0.90    --  -72.00 -52.00 106.07  176
 45  ω   -150.00 -62.00   0.50    0.90    --  -76.00 -52.00 -92.09  176
 46  ω   -150.00 -63.00   0.50    0.90    --  -76.00 -49.00 179.25  174
 47  ω   -153.00 -65.00   0.50    0.90    --  -80.00 -56.00-123.91  176
 48  ω   -154.00 -66.00   0.50    0.90    --  -80.00 -50.00 -65.56  176
 49  ω   -153.00 -65.00   0.50    0.90    --  -80.00 -56.00  31.06  176
 50  ω   -158.00 -70.00   0.50    0.90    --  -84.00 -50.00 133.16  176
 51  ω   -157.00 -70.00   0.50    0.90    --  -84.25 -55.00  74.84  174
 52  ω   -157.00 -70.00   0.50    0.90    --  -84.25 -55.00 -28.65  174
 53  ω   -158.00 -70.00   0.50    0.90    --  -84.25 -53.00 171.64  176
 54  ω     87.00 174.00   0.50    0.90    --  101.05  57.00 -90.00  174
 55  ω     87.00 174.00   0.50    0.90    --  101.05  57.00-180.00  174
 56  ω     87.00 174.00   0.50    0.90    --  101.05  57.00 -60.00  174
 57  ω     87.00 174.00   0.50    0.90    --  101.05  57.00 -30.00  174
 58  ω     87.00 174.00   0.50    0.90    --  101.05  57.00 120.00  174
 59  ω     28.00  66.00   0.50    0.90    --  101.05 -57.00-180.00   76
 60  ω     87.00 174.00   0.50    0.90    --  101.05  57.00-150.00  174
 61  ω     87.00 174.00   0.50    0.90    --  101.05  57.00  30.00  174
 62  ω     87.00 174.00   0.50    0.90    --  101.05  57.00-120.00  174
 63  ω     87.00 174.00   0.50    0.90    --  101.05  57.00 150.00  174
 64  ω     87.00 174.00   0.50    0.90    --  101.05  57.00  60.00  174
 65  ω     87.00 174.00   0.50    0.90    --  101.05  57.00   0.00  174
 66  ω    -18.00   8.00   0.50    0.90    --   16.00  98.00  87.66   52
 67  ω      6.00  32.00   0.50    0.90    --   24.00  71.00 -52.64   52
 68  ω      6.00  32.00   0.50    0.90    --   24.00  71.00-108.90   52
 69  ω     12.00  39.00   0.50    0.90    --   28.00  66.00  48.35   54
 70  ω     12.00  40.00   0.50    0.90    --   28.00  65.00   8.50   56
 71  ω    -42.00 -16.00   0.50    0.90    --  -32.00 -64.00 140.62   52
 72  ω   -146.00 -59.00   0.50    0.90    --  -72.00 -49.00  53.48  174
 73  ω    -66.00  -4.00   0.50    0.90    --  -76.64  57.00-120.00  124
 74  ω   -158.00 -70.00   0.50    0.90    --  -84.25 -54.00-141.46  176
 75  ω   -157.00 -70.00   0.50    0.90    --  -84.25 -55.00  -4.98  174
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix-Arc 100'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0155549000
_diffrn_orient_matrix_UB_12      -0.0334307000
_diffrn_orient_matrix_UB_13      0.1367445000
_diffrn_orient_matrix_UB_21      0.0095861000
_diffrn_orient_matrix_UB_22      -0.2450111000
_diffrn_orient_matrix_UB_23      0.0043818000
_diffrn_orient_matrix_UB_31      0.2476569000
_diffrn_orient_matrix_UB_32      -0.0033619000
_diffrn_orient_matrix_UB_33      -0.0084133000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1687
_reflns_number_total             1756
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.137a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.129a 64-bit (release 29-06-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.137a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5-ac6-020 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac6-020 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.948
_refine_diff_density_min         -0.732
_refine_diff_density_rms         0.202
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     122
_refine_ls_number_reflns         1756
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0704
_refine_ls_restrained_S_all      1.131
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1168P)²+1.8918P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2025
_refine_ls_wR_factor_ref         0.2048
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H) groups, All C(H,H,H) groups
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.000000 0.500000 0.500000 0.0220(4) Uani 1 2 d S . P . .
S1 S 0.23485(19) 0.31863(17) 0.62852(11) 0.0267(4) Uani 1 1 d . . . . .
O1 O 0.5122(6) 0.5764(5) 0.6880(3) 0.0278(8) Uani 1 1 d . . . . .
C1 C 0.3386(8) 0.5593(7) 0.6263(4) 0.0230(9) Uani 1 1 d . . . . .
S2 S 0.19871(18) 0.76214(17) 0.53473(10) 0.0253(4) Uani 1 1 d . . . . .
C2 C 0.6034(9) 0.7854(8) 0.6867(5) 0.0280(10) Uani 1 1 d . . . . .
H2A H 0.489(12) 0.890(11) 0.659(6) 0.042 Uiso 1 1 d . U . . .
H2B H 0.724(12) 0.772(11) 0.639(6) 0.042 Uiso 1 1 d . U . . .
C3 C 0.6695(8) 0.8022(8) 0.8126(4) 0.0260(10) Uani 1 1 d . . . . .
C4 C 0.8352(10) 0.6205(9) 0.8609(5) 0.0341(12) Uani 1 1 d . . . . .
H4A H 0.895(12) 0.643(12) 0.940(7) 0.051 Uiso 1 1 d . U . . .
H4B H 0.960(14) 0.607(12) 0.819(7) 0.051 Uiso 1 1 d . U . . .
H4C H 0.777(13) 0.494(13) 0.866(7) 0.051 Uiso 1 1 d . U . . .
C5 C 0.4720(11) 0.7952(10) 0.8934(6) 0.0400(13) Uani 1 1 d . . . . .
H5A H 0.512(14) 0.808(13) 0.965(8) 0.060 Uiso 1 1 d . U . . .
H5B H 0.357(14) 0.908(13) 0.875(7) 0.060 Uiso 1 1 d . U . . .
H5C H 0.382(14) 0.676(14) 0.893(7) 0.060 Uiso 1 1 d . U . . .
C6 C 0.7720(10) 1.0173(8) 0.8062(5) 0.0312(11) Uani 1 1 d . . . . .
H6A H 0.670(13) 1.120(12) 0.774(7) 0.047 Uiso 1 1 d . U . . .
H6B H 0.884(13) 1.027(11) 0.753(7) 0.047 Uiso 1 1 d . U . . .
H6C H 0.807(10) 1.048(9) 0.892(5) 0.024(14) Uiso 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
Ni1 S1 2.2055(11) 2_566 ?
Ni1 S1 2.2056(11) . ?
Ni1 S2 2.2153(11) 2_566 ?
Ni1 S2 2.2153(11) . ?
S1 C1 1.686(5) . ?
O1 C1 1.312(6) . ?
O1 C2 1.468(6) . ?
C1 S2 1.711(5) . ?
C2 H2A 0.96(7) . ?
C2 H2B 0.93(7) . ?
C2 C3 1.518(7) . ?
C3 C4 1.530(7) . ?
C3 C5 1.527(8) . ?
C3 C6 1.528(7) . ?
C4 H4A 1.01(8) . ?
C4 H4B 0.92(8) . ?
C4 H4C 0.89(8) . ?
C5 H5A 0.87(9) . ?
C5 H5B 0.98(9) . ?
C5 H5C 0.97(9) . ?
C6 H6A 0.91(8) . ?
C6 H6B 0.91(8) . ?
C6 H6C 1.05(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 Ni1 S1 180.00(5) 2_566 . ?
S1 Ni1 S2 79.56(4) . . ?
S1 Ni1 S2 79.56(4) 2_566 2_566 ?
S1 Ni1 S2 100.44(4) . 2_566 ?
S1 Ni1 S2 100.44(4) 2_566 . ?
S2 Ni1 S2 180.0 2_566 . ?
C1 S1 Ni1 84.26(17) . . ?
C1 O1 C2 120.9(4) . . ?
S1 C1 S2 112.8(3) . . ?
O1 C1 S1 120.6(3) . . ?
O1 C1 S2 126.6(4) . . ?
C1 S2 Ni1 83.41(17) . . ?
O1 C2 H2A 105(4) . . ?
O1 C2 H2B 101(4) . . ?
O1 C2 C3 108.6(4) . . ?
H2A C2 H2B 119(6) . . ?
C3 C2 H2A 111(4) . . ?
C3 C2 H2B 111(4) . . ?
C2 C3 C4 110.6(4) . . ?
C2 C3 C5 110.2(5) . . ?
C2 C3 C6 106.8(4) . . ?
C5 C3 C4 110.0(5) . . ?
C5 C3 C6 110.0(4) . . ?
C6 C3 C4 109.2(4) . . ?
C3 C4 H4A 111(4) . . ?
C3 C4 H4B 118(5) . . ?
C3 C4 H4C 110(5) . . ?
H4A C4 H4B 101(6) . . ?
H4A C4 H4C 112(6) . . ?
H4B C4 H4C 105(7) . . ?
C3 C5 H5A 109(6) . . ?
C3 C5 H5B 119(5) . . ?
C3 C5 H5C 117(5) . . ?
H5A C5 H5B 103(7) . . ?
H5A C5 H5C 112(7) . . ?
H5B C5 H5C 96(7) . . ?
C3 C6 H6A 106(5) . . ?
C3 C6 H6B 111(5) . . ?
C3 C6 H6C 111(3) . . ?
H6A C6 H6B 105(6) . . ?
H6A C6 H6C 107(5) . . ?
H6B C6 H6C 116(6) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C2 H2A S1 0.96(7) 3.03(7) 3.926(5) 157(6) 1_565 yes
C2 H2A S2 0.96(7) 2.55(7) 3.089(5) 116(5) . yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 S1 C1 O1 -177.5(4) . . . . ?
Ni1 S1 C1 S2 0.8(2) . . . . ?
S1 C1 S2 Ni1 -0.8(2) . . . . ?
O1 C1 S2 Ni1 177.4(4) . . . . ?
O1 C2 C3 C4 58.9(6) . . . . ?
O1 C2 C3 C5 -63.0(5) . . . . ?
O1 C2 C3 C6 177.6(4) . . . . ?
C1 O1 C2 C3 137.8(5) . . . . ?
C2 O1 C1 S1 -179.9(4) . . . . ?
C2 O1 C1 S2 2.1(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.956
_oxdiff_exptl_absorpt_empirical_full_min 0.636



_publcif_funding_html            
;
;
