# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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 2203812'
loop_
_audit_author_name
_audit_author_address
'Ivana Cisarova'
;Charles University 
Czech Republic
;
_audit_update_record             
;
2022-08-27 deposited with the CCDC.	2022-11-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C15 H21 N5 Ni O2 S2'
_chemical_formula_sum            'C15 H21 N5 Ni O2 S2'
_chemical_formula_weight         426.20

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   8.5801(7)
_cell_length_b                   9.6096(7)
_cell_length_c                   11.3950(8)
_cell_angle_alpha                80.387(3)
_cell_angle_beta                 82.456(3)
_cell_angle_gamma                85.036(3)
_cell_volume                     916.31(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9895
_cell_measurement_theta_min      2.3997
_cell_measurement_theta_max      27.5485

_exptl_crystal_description       prism
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_F_000             444
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.234
_exptl_crystal_size_mid          0.201
_exptl_crystal_size_min          0.145
_exptl_absorpt_coefficient_mu    1.306
_shelx_estimated_absorpt_T_min   0.750
_shelx_estimated_absorpt_T_max   0.833
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.69
_exptl_absorpt_correction_T_max  0.83
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  D8_Venture
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            18985
_diffrn_reflns_av_unetI/netI     0.0330
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.400
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4193
_reflns_number_gt                3584
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0316P)²+1.0827P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4193
_refine_ls_number_parameters     234
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0327
_refine_ls_wR_factor_ref         0.0882
_refine_ls_wR_factor_gt          0.0778
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_restrained_S_all      1.116
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni01 Ni 0.78361(3) 0.74632(3) 0.71255(2) 0.01664(9) Uani 1 1 d . . . . .
S2 S 1.03908(7) 0.30220(6) 0.87188(5) 0.02190(13) Uani 1 1 d . . . . .
S1 S 0.46064(8) 1.16414(7) 0.68522(6) 0.03036(15) Uani 1 1 d . . . . .
O1 O 0.99297(18) 0.73107(17) 0.54644(14) 0.0222(3) Uani 1 1 d . . . . .
O2 O 1.02260(19) 0.90639(18) 0.69725(14) 0.0239(3) Uani 1 1 d . . . . .
N2 N 0.6906(2) 0.6500(2) 0.58160(17) 0.0178(4) Uani 1 1 d . . . . .
N1 N 0.5829(2) 0.67661(19) 0.80432(16) 0.0173(4) Uani 1 1 d . . . . .
N4 N 0.6727(2) 0.93344(19) 0.64608(17) 0.0200(4) Uani 1 1 d . . . . .
N5 N 0.9111(2) 0.5691(2) 0.77761(17) 0.0214(4) Uani 1 1 d . . . . .
N3 N 0.7838(2) 0.8226(2) 0.88012(17) 0.0197(4) Uani 1 1 d . . . . .
C15 C 0.9650(2) 0.4587(2) 0.81741(19) 0.0169(4) Uani 1 1 d . . . . .
C1 C 0.5251(3) 0.7249(2) 0.9053(2) 0.0206(4) Uani 1 1 d . . . . .
C4 C 0.3717(3) 0.5277(2) 0.8233(2) 0.0225(5) Uani 1 1 d . . . . .
H4A H 0.3204 0.4592 0.7939 0.027 Uiso 1 1 calc R U . . .
C5 C 0.5103(2) 0.5804(2) 0.7622(2) 0.0188(4) Uani 1 1 d . . . . .
C8 C 0.9215(3) 0.7169(2) 0.44341(19) 0.0204(4) Uani 1 1 d . . . . .
H8B H 1.0019 0.6878 0.3799 0.024 Uiso 1 1 calc R U . . .
H8A H 0.8672 0.8077 0.4113 0.024 Uiso 1 1 calc R U . . .
C6 C 0.5931(3) 0.5363(2) 0.6479(2) 0.0225(5) Uani 1 1 d . . . . .
H6B H 0.6606 0.4486 0.6669 0.027 Uiso 1 1 calc R U . . .
H6A H 0.5143 0.5167 0.5976 0.027 Uiso 1 1 calc R U . . .
C7 C 0.8047(3) 0.6047(2) 0.48454(19) 0.0197(4) Uani 1 1 d . . . . .
H7B H 0.7490 0.5915 0.4168 0.024 Uiso 1 1 calc R U . . .
H7A H 0.8604 0.5135 0.5139 0.024 Uiso 1 1 calc R U . . .
C9 C 1.1208(3) 0.8210(2) 0.5198(2) 0.0212(4) Uani 1 1 d . . . . .
H9B H 1.0894 0.9111 0.4700 0.025 Uiso 1 1 calc R U . . .
H9A H 1.2122 0.7746 0.4755 0.025 Uiso 1 1 calc R U . . .
C14 C 0.5837(3) 1.0292(2) 0.6604(2) 0.0198(4) Uani 1 1 d . . . . .
C12 C 0.8693(3) 0.9506(2) 0.8761(2) 0.0226(5) Uani 1 1 d . . . . .
H12B H 0.8719 0.9699 0.9585 0.027 Uiso 1 1 calc R U . . .
H12A H 0.8149 1.0332 0.8305 0.027 Uiso 1 1 calc R U . . .
C10 C 1.1623(3) 0.8480(2) 0.6374(2) 0.0229(5) Uani 1 1 d . . . . .
H10B H 1.1995 0.7586 0.6855 0.027 Uiso 1 1 calc R U . . .
H10A H 1.2465 0.9150 0.6244 0.027 Uiso 1 1 calc R U . . .
C13 C 0.6198(3) 0.8363(2) 0.9372(2) 0.0227(5) Uani 1 1 d . . . . .
H13B H 0.5720 0.9317 0.9095 0.027 Uiso 1 1 calc R U . . .
H13A H 0.6184 0.8246 1.0253 0.027 Uiso 1 1 calc R U . . .
C2 C 0.3860(3) 0.6773(3) 0.9708(2) 0.0240(5) Uani 1 1 d . . . . .
H2A H 0.3444 0.7120 1.0426 0.029 Uiso 1 1 calc R U . . .
C3 C 0.3097(3) 0.5774(3) 0.9282(2) 0.0257(5) Uani 1 1 d . . . . .
H3A H 0.2146 0.5430 0.9713 0.031 Uiso 1 1 calc R U . . .
C11 C 1.0355(3) 0.9271(2) 0.8163(2) 0.0230(5) Uani 1 1 d . . . . .
H11B H 1.0964 1.0104 0.8152 0.028 Uiso 1 1 calc R U . . .
H11A H 1.0898 0.8430 0.8601 0.028 Uiso 1 1 calc R U . . .
H3B H 0.837(3) 0.757(3) 0.922(2) 0.023(7) Uiso 1 1 d . . . . .
H2B H 0.631(3) 0.714(3) 0.549(2) 0.017(6) 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
Ni01 N1 2.0000(18) . ?
Ni01 N5 2.0286(19) . ?
Ni01 N4 2.0373(19) . ?
Ni01 N2 2.1496(19) . ?
Ni01 N3 2.1569(19) . ?
S2 C15 1.637(2) . ?
S1 C14 1.638(2) . ?
O1 C8 1.425(3) . ?
O1 C9 1.425(3) . ?
O2 C10 1.419(3) . ?
O2 C11 1.424(3) . ?
N2 C7 1.474(3) . ?
N2 C6 1.477(3) . ?
N2 H2B 0.84(3) . ?
N1 C1 1.332(3) . ?
N1 C5 1.341(3) . ?
N4 C14 1.163(3) . ?
N5 C15 1.164(3) . ?
N3 C13 1.475(3) . ?
N3 C12 1.477(3) . ?
N3 H3B 0.86(3) . ?
C1 C2 1.392(3) . ?
C1 C13 1.516(3) . ?
C4 C3 1.385(3) . ?
C4 C5 1.388(3) . ?
C4 H4A 0.9500 . ?
C5 C6 1.506(3) . ?
C8 C7 1.511(3) . ?
C8 H8B 0.9900 . ?
C8 H8A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 H6A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 H7A 0.9900 . ?
C9 C10 1.499(3) . ?
C9 H9B 0.9900 . ?
C9 H9A 0.9900 . ?
C12 C11 1.513(3) . ?
C12 H12B 0.9900 . ?
C12 H12A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 H10A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 H13A 0.9900 . ?
C2 C3 1.391(3) . ?
C2 H2A 0.9500 . ?
C3 H3A 0.9500 . ?
C11 H11B 0.9900 . ?
C11 H11A 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ni01 N5 92.47(8) . . ?
N1 Ni01 N4 91.86(7) . . ?
N5 Ni01 N4 175.05(8) . . ?
N1 Ni01 N2 78.59(7) . . ?
N5 Ni01 N2 94.67(8) . . ?
N4 Ni01 N2 88.54(7) . . ?
N1 Ni01 N3 78.27(7) . . ?
N5 Ni01 N3 89.21(8) . . ?
N4 Ni01 N3 89.31(7) . . ?
N2 Ni01 N3 156.68(7) . . ?
C8 O1 C9 113.21(16) . . ?
C10 O2 C11 114.41(17) . . ?
C7 N2 C6 113.66(17) . . ?
C7 N2 Ni01 116.79(14) . . ?
C6 N2 Ni01 107.11(13) . . ?
C7 N2 H2B 106.3(18) . . ?
C6 N2 H2B 108.1(18) . . ?
Ni01 N2 H2B 104.2(18) . . ?
C1 N1 C5 121.56(19) . . ?
C1 N1 Ni01 119.96(15) . . ?
C5 N1 Ni01 118.48(15) . . ?
C14 N4 Ni01 149.99(18) . . ?
C15 N5 Ni01 170.71(18) . . ?
C13 N3 C12 112.61(18) . . ?
C13 N3 Ni01 108.64(13) . . ?
C12 N3 Ni01 116.72(14) . . ?
C13 N3 H3B 110.5(18) . . ?
C12 N3 H3B 104.0(18) . . ?
Ni01 N3 H3B 103.8(18) . . ?
N5 C15 S2 179.0(2) . . ?
N1 C1 C2 120.9(2) . . ?
N1 C1 C13 114.35(19) . . ?
C2 C1 C13 124.8(2) . . ?
C3 C4 C5 118.5(2) . . ?
C3 C4 H4A 120.7 . . ?
C5 C4 H4A 120.7 . . ?
N1 C5 C4 120.6(2) . . ?
N1 C5 C6 114.48(19) . . ?
C4 C5 C6 124.9(2) . . ?
O1 C8 C7 106.13(17) . . ?
O1 C8 H8B 110.5 . . ?
C7 C8 H8B 110.5 . . ?
O1 C8 H8A 110.5 . . ?
C7 C8 H8A 110.5 . . ?
H8B C8 H8A 108.7 . . ?
N2 C6 C5 109.81(18) . . ?
N2 C6 H6B 109.7 . . ?
C5 C6 H6B 109.7 . . ?
N2 C6 H6A 109.7 . . ?
C5 C6 H6A 109.7 . . ?
H6B C6 H6A 108.2 . . ?
N2 C7 C8 108.64(17) . . ?
N2 C7 H7B 110.0 . . ?
C8 C7 H7B 110.0 . . ?
N2 C7 H7A 110.0 . . ?
C8 C7 H7A 110.0 . . ?
H7B C7 H7A 108.3 . . ?
O1 C9 C10 106.82(18) . . ?
O1 C9 H9B 110.4 . . ?
C10 C9 H9B 110.4 . . ?
O1 C9 H9A 110.4 . . ?
C10 C9 H9A 110.4 . . ?
H9B C9 H9A 108.6 . . ?
N4 C14 S1 177.9(2) . . ?
N3 C12 C11 108.96(18) . . ?
N3 C12 H12B 109.9 . . ?
C11 C12 H12B 109.9 . . ?
N3 C12 H12A 109.9 . . ?
C11 C12 H12A 109.9 . . ?
H12B C12 H12A 108.3 . . ?
O2 C10 C9 106.36(18) . . ?
O2 C10 H10B 110.5 . . ?
C9 C10 H10B 110.5 . . ?
O2 C10 H10A 110.5 . . ?
C9 C10 H10A 110.5 . . ?
H10B C10 H10A 108.6 . . ?
N3 C13 C1 109.86(18) . . ?
N3 C13 H13B 109.7 . . ?
C1 C13 H13B 109.7 . . ?
N3 C13 H13A 109.7 . . ?
C1 C13 H13A 109.7 . . ?
H13B C13 H13A 108.2 . . ?
C3 C2 C1 118.1(2) . . ?
C3 C2 H2A 120.9 . . ?
C1 C2 H2A 120.9 . . ?
C4 C3 C2 120.3(2) . . ?
C4 C3 H3A 119.9 . . ?
C2 C3 H3A 119.9 . . ?
O2 C11 C12 106.67(18) . . ?
O2 C11 H11B 110.4 . . ?
C12 C11 H11B 110.4 . . ?
O2 C11 H11A 110.4 . . ?
C12 C11 H11A 110.4 . . ?
H11B C11 H11A 108.6 . . ?

_refine_diff_density_max         0.521
_refine_diff_density_min         -0.663
_refine_diff_density_rms         0.082



