# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 2311213'
loop_
_audit_author_name
_audit_author_address
'Yan Gao'
;Nanjing Tech University
China
;
_audit_update_record             
;
2024-04-15 deposited with the CCDC.	2024-04-17 downloaded from the CCDC.
;
_audit_creation_date             2024-04-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C4 N2 Ni0.5 S2), 2(C9 H13 N)'
_chemical_formula_sum            'C26 H26 N6 Ni S4'
_chemical_formula_weight         609.48
_chemical_melting_point          ?
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   7.1650(7)
_cell_length_b                   9.2160(8)
_cell_length_c                   21.1039(18)
_cell_angle_alpha                94.597(3)
_cell_angle_beta                 94.082(3)
_cell_angle_gamma                93.219(3)
_cell_volume                     1382.9(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6105
_cell_measurement_temperature    105(2)
_cell_measurement_theta_max      26.359
_cell_measurement_theta_min      2.348
_shelx_estimated_absorpt_T_max   0.904
_shelx_estimated_absorpt_T_min   0.683
_exptl_absorpt_coefficient_mu    1.031
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5700
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1206 before and 0.0652 after correction.
The Ratio of minimum to maximum transmission is 0.7647.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0615
_diffrn_reflns_av_unetI/netI     0.0732
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            15728
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.405
_diffrn_reflns_theta_min         2.221
_diffrn_ambient_temperature      105.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4277
_reflns_number_total             5634
_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       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_refine_diff_density_max         0.663
_refine_diff_density_min         -0.682
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         5634
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0447
_refine_ls_restrained_S_all      1.034
_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)+(0.0450P)²+0.4941P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1004
_refine_ls_wR_factor_ref         0.1116
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C23(H23A,H23B), C24(H24A,
 H24B), C25(H25A,H25B)
2.b Me refined with riding coordinates:
 C17(H17A,H17B,H17C), C26(H26A,H26B,H26C)
2.c Aromatic/amide H refined with riding coordinates:
 C9(H9), C10(H10), C12(H12), C13(H13), C18(H18), C19(H19), C21(H21), C22(H22)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 1.000000 0.000000 0.500000 0.01928(15) Uani 1 2 d S . P . .
Ni2 Ni 0.000000 0.000000 1.000000 0.02091(15) Uani 1 2 d S . P . .
S1 S 0.74708(11) 0.12021(8) 0.49455(3) 0.02193(18) Uani 1 1 d . . . . .
S2 S 1.07755(11) 0.06004(8) 0.40729(3) 0.02263(18) Uani 1 1 d . . . . .
S3 S -0.10967(11) 0.04130(9) 0.90488(3) 0.02443(19) Uani 1 1 d . . . . .
S4 S 0.24412(11) 0.14864(9) 0.99665(3) 0.02487(19) Uani 1 1 d . . . . .
N1 N 0.5105(4) 0.3820(3) 0.39582(11) 0.0272(6) Uani 1 1 d . . . . .
N2 N 0.9324(4) 0.3082(3) 0.28303(11) 0.0288(6) Uani 1 1 d . . . . .
N3 N 0.0314(4) 0.2274(3) 0.76448(12) 0.0353(7) Uani 1 1 d . . . . .
N4 N 0.4600(4) 0.4049(3) 0.89243(12) 0.0348(7) Uani 1 1 d . . . . .
N5 N 0.1918(4) 0.7375(3) 0.89622(11) 0.0222(6) Uani 1 1 d . . . . .
N6 N 0.2421(4) 0.2736(3) 0.59907(11) 0.0220(6) Uani 1 1 d . . . . .
C1 C 0.6232(5) 0.3023(3) 0.40754(13) 0.0221(7) Uani 1 1 d . . . . .
C2 C 0.7638(4) 0.2048(3) 0.42432(13) 0.0210(6) Uani 1 1 d . . . . .
C3 C 0.9075(5) 0.1787(3) 0.38669(13) 0.0229(7) Uani 1 1 d . . . . .
C4 C 0.9214(4) 0.2495(3) 0.32886(13) 0.0222(7) Uani 1 1 d . . . . .
C5 C 0.0431(4) 0.2018(3) 0.81696(14) 0.0251(7) Uani 1 1 d . . . . .
C6 C 0.0590(5) 0.1635(3) 0.88149(13) 0.0234(7) Uani 1 1 d . . . . .
C7 C 0.2106(5) 0.2145(3) 0.92198(13) 0.0233(7) Uani 1 1 d . . . . .
C8 C 0.3477(5) 0.3190(4) 0.90425(13) 0.0257(7) Uani 1 1 d . . . . .
C9 C 0.2711(5) 0.7337(4) 0.95577(14) 0.0269(7) Uani 1 1 d . . . . .
H9 H 0.378054 0.796754 0.969824 0.032 Uiso 1 1 calc R U . . .
C10 C 0.1990(5) 0.6397(4) 0.99644(13) 0.0266(7) Uani 1 1 d . . . . .
H10 H 0.257985 0.637302 1.038077 0.032 Uiso 1 1 calc R U . . .
C11 C 0.0422(4) 0.5487(3) 0.97769(13) 0.0211(6) Uani 1 1 d . . . . .
C12 C -0.0360(5) 0.5538(4) 0.91512(14) 0.0286(7) Uani 1 1 d . . . . .
H12 H -0.143884 0.492652 0.900078 0.034 Uiso 1 1 calc R U . . .
C13 C 0.0431(5) 0.6468(3) 0.87575(14) 0.0264(7) Uani 1 1 d . . . . .
H13 H -0.008467 0.647042 0.833022 0.032 Uiso 1 1 calc R U . . .
C14 C 0.2671(5) 0.8461(3) 0.85514(14) 0.0249(7) Uani 1 1 d . . . . .
H14A H 0.303167 0.938325 0.881639 0.030 Uiso 1 1 calc R U . . .
H14B H 0.166893 0.866259 0.822850 0.030 Uiso 1 1 calc R U . . .
C15 C 0.4352(5) 0.7977(3) 0.82136(13) 0.0239(7) Uani 1 1 d . . . . .
H15A H 0.401034 0.705767 0.794435 0.029 Uiso 1 1 calc R U . . .
H15B H 0.537869 0.779468 0.853116 0.029 Uiso 1 1 calc R U . . .
C16 C 0.5009(5) 0.9166(4) 0.77978(14) 0.0270(7) Uani 1 1 d . . . . .
H16A H 0.397085 0.934276 0.748385 0.032 Uiso 1 1 calc R U . . .
H16B H 0.532554 1.008396 0.807056 0.032 Uiso 1 1 calc R U . . .
C17 C 0.6704(5) 0.8761(4) 0.74460(14) 0.0308(8) Uani 1 1 d . . . . .
H17A H 0.707010 0.955248 0.718769 0.046 Uiso 1 1 calc R U . . .
H17B H 0.774559 0.860552 0.775488 0.046 Uiso 1 1 calc R U . . .
H17C H 0.639080 0.786428 0.716813 0.046 Uiso 1 1 calc R U . . .
C18 C 0.2985(5) 0.2929(3) 0.54085(13) 0.0244(7) Uani 1 1 d . . . . .
H18 H 0.403646 0.244731 0.526698 0.029 Uiso 1 1 calc R U . . .
C19 C 0.2059(4) 0.3815(3) 0.50146(13) 0.0229(7) Uani 1 1 d . . . . .
H19 H 0.248513 0.394888 0.460589 0.027 Uiso 1 1 calc R U . . .
C20 C 0.0510(4) 0.4516(3) 0.52091(13) 0.0203(6) Uani 1 1 d . . . . .
C21 C -0.0072(4) 0.4261(3) 0.58112(13) 0.0212(6) Uani 1 1 d . . . . .
H21 H -0.114913 0.470036 0.595654 0.025 Uiso 1 1 calc R U . . .
C22 C 0.0904(4) 0.3381(3) 0.61944(13) 0.0231(7) Uani 1 1 d . . . . .
H22 H 0.050659 0.322626 0.660498 0.028 Uiso 1 1 calc R U . . .
C23 C 0.3510(5) 0.1801(3) 0.64089(14) 0.0268(7) Uani 1 1 d . . . . .
H23A H 0.386388 0.092786 0.615121 0.032 Uiso 1 1 calc R U . . .
H23B H 0.271810 0.146954 0.674155 0.032 Uiso 1 1 calc R U . . .
C24 C 0.5276(5) 0.2637(3) 0.67249(14) 0.0268(7) Uani 1 1 d . . . . .
H24A H 0.608764 0.194012 0.692517 0.032 Uiso 1 1 calc R U . . .
H24B H 0.597354 0.307518 0.639159 0.032 Uiso 1 1 calc R U . . .
C25 C 0.4899(4) 0.3840(3) 0.72289(13) 0.0248(7) Uani 1 1 d . . . . .
H25A H 0.409831 0.454819 0.703167 0.030 Uiso 1 1 calc R U . . .
H25B H 0.421028 0.341043 0.756618 0.030 Uiso 1 1 calc R U . . .
C26 C 0.6703(5) 0.4629(4) 0.75256(16) 0.0340(8) Uani 1 1 d . . . . .
H26A H 0.640956 0.539317 0.784684 0.051 Uiso 1 1 calc R U . . .
H26B H 0.748806 0.393308 0.772793 0.051 Uiso 1 1 calc R U . . .
H26C H 0.737617 0.507006 0.719378 0.051 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 S1 2.1773(8) 2_756 ?
Ni1 S1 2.1773(8) . ?
Ni1 S2 2.1764(7) 2_756 ?
Ni1 S2 2.1763(7) . ?
Ni2 S3 2.1734(7) . ?
Ni2 S3 2.1735(7) 2_557 ?
Ni2 S4 2.1691(8) . ?
Ni2 S4 2.1691(8) 2_557 ?
S1 C2 1.737(3) . ?
S2 C3 1.738(3) . ?
S3 C6 1.730(3) . ?
S4 C7 1.739(3) . ?
N1 C1 1.149(4) . ?
N2 C4 1.151(4) . ?
N3 C5 1.149(4) . ?
N4 C8 1.151(4) . ?
N5 C9 1.345(4) . ?
N5 C13 1.341(4) . ?
N5 C14 1.480(4) . ?
N6 C18 1.343(4) . ?
N6 C22 1.348(4) . ?
N6 C23 1.493(4) . ?
C1 C2 1.432(4) . ?
C2 C3 1.365(4) . ?
C3 C4 1.436(4) . ?
C5 C6 1.432(4) . ?
C6 C7 1.370(4) . ?
C7 C8 1.427(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.374(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.378(4) . ?
C11 C11 1.488(6) 2_567 ?
C11 C12 1.403(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.369(4) . ?
C13 H13 0.9500 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.513(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.532(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.516(4) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18 0.9500 . ?
C18 C19 1.374(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.386(4) . ?
C20 C20 1.489(6) 2_566 ?
C20 C21 1.398(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.374(4) . ?
C22 H22 0.9500 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.525(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.522(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.516(4) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?

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_756 ?
S2 Ni1 S1 92.62(3) . . ?
S2 Ni1 S1 92.62(3) 2_756 2_756 ?
S2 Ni1 S1 87.38(3) 2_756 . ?
S2 Ni1 S1 87.38(3) . 2_756 ?
S2 Ni1 S2 180.00(4) . 2_756 ?
S3 Ni2 S3 180.0 . 2_557 ?
S4 Ni2 S3 87.33(3) 2_557 . ?
S4 Ni2 S3 92.67(3) 2_557 2_557 ?
S4 Ni2 S3 92.67(3) . . ?
S4 Ni2 S3 87.33(3) . 2_557 ?
S4 Ni2 S4 180.0 . 2_557 ?
C2 S1 Ni1 102.79(11) . . ?
C3 S2 Ni1 102.53(10) . . ?
C6 S3 Ni2 102.83(10) . . ?
C7 S4 Ni2 103.07(11) . . ?
C9 N5 C14 119.0(3) . . ?
C13 N5 C9 119.9(3) . . ?
C13 N5 C14 121.1(2) . . ?
C18 N6 C22 120.5(3) . . ?
C18 N6 C23 118.8(3) . . ?
C22 N6 C23 120.7(2) . . ?
N1 C1 C2 178.1(3) . . ?
C1 C2 S1 118.0(2) . . ?
C3 C2 S1 120.6(2) . . ?
C3 C2 C1 121.4(3) . . ?
C2 C3 S2 121.2(2) . . ?
C2 C3 C4 120.4(3) . . ?
C4 C3 S2 118.4(2) . . ?
N2 C4 C3 179.0(3) . . ?
N3 C5 C6 177.6(4) . . ?
C5 C6 S3 118.1(2) . . ?
C7 C6 S3 121.1(2) . . ?
C7 C6 C5 120.6(3) . . ?
C6 C7 S4 120.2(2) . . ?
C6 C7 C8 121.9(3) . . ?
C8 C7 S4 117.9(2) . . ?
N4 C8 C7 177.3(3) . . ?
N5 C9 H9 119.7 . . ?
N5 C9 C10 120.7(3) . . ?
C10 C9 H9 119.7 . . ?
C9 C10 H10 119.5 . . ?
C9 C10 C11 120.9(3) . . ?
C11 C10 H10 119.5 . . ?
C10 C11 C11 121.4(3) . 2_567 ?
C10 C11 C12 117.1(3) . . ?
C12 C11 C11 121.5(4) . 2_567 ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.0(3) . . ?
C13 C12 H12 120.0 . . ?
N5 C13 C12 121.4(3) . . ?
N5 C13 H13 119.3 . . ?
C12 C13 H13 119.3 . . ?
N5 C14 H14A 108.9 . . ?
N5 C14 H14B 108.9 . . ?
N5 C14 C15 113.5(3) . . ?
H14A C14 H14B 107.7 . . ?
C15 C14 H14A 108.9 . . ?
C15 C14 H14B 108.9 . . ?
C14 C15 H15A 109.8 . . ?
C14 C15 H15B 109.8 . . ?
C14 C15 C16 109.4(3) . . ?
H15A C15 H15B 108.2 . . ?
C16 C15 H15A 109.8 . . ?
C16 C15 H15B 109.8 . . ?
C15 C16 H16A 109.1 . . ?
C15 C16 H16B 109.1 . . ?
H16A C16 H16B 107.8 . . ?
C17 C16 C15 112.5(3) . . ?
C17 C16 H16A 109.1 . . ?
C17 C16 H16B 109.1 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N6 C18 H18 119.6 . . ?
N6 C18 C19 120.8(3) . . ?
C19 C18 H18 119.6 . . ?
C18 C19 H19 119.7 . . ?
C18 C19 C20 120.5(3) . . ?
C20 C19 H19 119.7 . . ?
C19 C20 C20 121.4(3) . 2_566 ?
C19 C20 C21 117.3(3) . . ?
C21 C20 C20 121.3(4) . 2_566 ?
C20 C21 H21 119.7 . . ?
C22 C21 C20 120.5(3) . . ?
C22 C21 H21 119.7 . . ?
N6 C22 C21 120.4(3) . . ?
N6 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
N6 C23 H23A 109.4 . . ?
N6 C23 H23B 109.4 . . ?
N6 C23 C24 111.0(2) . . ?
H23A C23 H23B 108.0 . . ?
C24 C23 H23A 109.4 . . ?
C24 C23 H23B 109.4 . . ?
C23 C24 H24A 108.7 . . ?
C23 C24 H24B 108.7 . . ?
H24A C24 H24B 107.6 . . ?
C25 C24 C23 114.0(3) . . ?
C25 C24 H24A 108.7 . . ?
C25 C24 H24B 108.7 . . ?
C24 C25 H25A 109.3 . . ?
C24 C25 H25B 109.3 . . ?
H25A C25 H25B 108.0 . . ?
C26 C25 C24 111.6(3) . . ?
C26 C25 H25A 109.3 . . ?
C26 C25 H25B 109.3 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 S1 C2 C1 -176.2(2) . . . . ?
Ni1 S1 C2 C3 3.7(3) . . . . ?
Ni1 S2 C3 C2 -4.0(3) . . . . ?
Ni1 S2 C3 C4 175.9(2) . . . . ?
Ni2 S3 C6 C5 172.6(2) . . . . ?
Ni2 S3 C6 C7 -2.9(3) . . . . ?
Ni2 S4 C7 C6 -2.6(3) . . . . ?
Ni2 S4 C7 C8 179.1(2) . . . . ?
S1 C2 C3 S2 0.3(4) . . . . ?
S1 C2 C3 C4 -179.6(2) . . . . ?
S3 C6 C7 S4 3.9(4) . . . . ?
S3 C6 C7 C8 -177.9(2) . . . . ?
N5 C9 C10 C11 -1.1(5) . . . . ?
N5 C14 C15 C16 179.5(2) . . . . ?
N6 C18 C19 C20 -0.7(5) . . . . ?
N6 C23 C24 C25 69.9(3) . . . . ?
C1 C2 C3 S2 -179.9(2) . . . . ?
C1 C2 C3 C4 0.2(5) . . . . ?
C5 C6 C7 S4 -171.5(2) . . . . ?
C5 C6 C7 C8 6.7(5) . . . . ?
C9 N5 C13 C12 2.9(5) . . . . ?
C9 N5 C14 C15 83.7(3) . . . . ?
C9 C10 C11 C11 -177.2(3) . . . 2_567 ?
C9 C10 C11 C12 1.8(5) . . . . ?
C10 C11 C12 C13 -0.3(5) . . . . ?
C11 C11 C12 C13 178.7(3) 2_567 . . . ?
C11 C12 C13 N5 -2.1(5) . . . . ?
C13 N5 C9 C10 -1.3(5) . . . . ?
C13 N5 C14 C15 -98.4(3) . . . . ?
C14 N5 C9 C10 176.6(3) . . . . ?
C14 N5 C13 C12 -175.0(3) . . . . ?
C14 C15 C16 C17 179.6(3) . . . . ?
C18 N6 C22 C21 -0.8(4) . . . . ?
C18 N6 C23 C24 79.3(3) . . . . ?
C18 C19 C20 C20 179.9(3) . . . 2_566 ?
C18 C19 C20 C21 -1.0(5) . . . . ?
C19 C20 C21 C22 1.8(4) . . . . ?
C20 C20 C21 C22 -179.1(3) 2_566 . . . ?
C20 C21 C22 N6 -0.9(5) . . . . ?
C22 N6 C18 C19 1.6(5) . . . . ?
C22 N6 C23 C24 -100.3(3) . . . . ?
C23 N6 C18 C19 -178.0(3) . . . . ?
C23 N6 C22 C21 178.8(3) . . . . ?
C23 C24 C25 C26 179.9(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2311215'
loop_
_audit_author_name
_audit_author_address
'Yan Gao'
;Nanjing Tech University
China
;
_audit_update_record             
;
2024-04-15 deposited with the CCDC.	2024-04-17 downloaded from the CCDC.
;
_audit_creation_date             2024-04-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C8 N4 Ni S4, C18 H26 N2'
_chemical_formula_sum            'C26 H26 N6 Ni S4'
_chemical_formula_weight         609.48
_chemical_melting_point          ?
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           13
_space_group_name_H-M_alt        'P 1 2/c 1'
_space_group_name_Hall           '-P 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   8.864(2)
_cell_length_b                   8.089(2)
_cell_length_c                   20.473(5)
_cell_angle_alpha                90
_cell_angle_beta                 98.664(9)
_cell_angle_gamma                90
_cell_volume                     1451.1(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1853
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.724
_cell_measurement_theta_min      2.712
_shelx_estimated_absorpt_T_max   0.908
_shelx_estimated_absorpt_T_min   0.695
_exptl_absorpt_coefficient_mu    0.983
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5111
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1022 before and 0.0689 after correction.
The Ratio of minimum to maximum transmission is 0.6857.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0852
_diffrn_reflns_av_unetI/netI     0.0822
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            12093
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.404
_diffrn_reflns_theta_min         2.324
_diffrn_ambient_temperature      296.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1579
_reflns_number_total             2928
_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       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.230
_refine_diff_density_min         -0.248
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         2928
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1246
_refine_ls_R_factor_gt           0.0538
_refine_ls_restrained_S_all      1.027
_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)+(0.0312P)²+0.3986P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0932
_refine_ls_wR_factor_ref         0.1190
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B)
2.b Me refined with riding coordinates:
 C13(H13A,H13B,H13C)
2.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C8(H8), C9(H9)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.000000 0.500000 0.0619(3) Uani 1 2 d S . P . .
S1 S 0.37436(14) 0.23217(13) 0.49582(5) 0.0702(4) Uani 1 1 d . . . . .
S2 S 0.45915(14) -0.05076(13) 0.60015(5) 0.0740(4) Uani 1 1 d . . . . .
N1 N 0.1351(5) 0.4758(5) 0.5942(2) 0.0985(14) Uani 1 1 d . . . . .
N2 N 0.2379(6) 0.1211(5) 0.7257(2) 0.1174(17) Uani 1 1 d . . . . .
N3 N 0.2123(4) 0.2468(4) 0.90669(17) 0.0663(9) Uani 1 1 d . . . . .
C1 C 0.2132(6) 0.3691(6) 0.5845(2) 0.0710(12) Uani 1 1 d . . . . .
C2 C 0.3078(5) 0.2342(5) 0.57107(19) 0.0652(11) Uani 1 1 d . . . . .
C3 C 0.3441(5) 0.1122(5) 0.6160(2) 0.0660(11) Uani 1 1 d . . . . .
C4 C 0.2868(6) 0.1169(5) 0.6777(2) 0.0819(14) Uani 1 1 d . . . . .
C5 C 0.1452(5) 0.1095(6) 0.8807(2) 0.0766(13) Uani 1 1 d . . . . .
H5 H 0.155153 0.079918 0.837690 0.092 Uiso 1 1 calc R U . . .
C6 C 0.0625(5) 0.0119(5) 0.9161(2) 0.0739(12) Uani 1 1 d . . . . .
H6 H 0.017001 -0.083672 0.897078 0.089 Uiso 1 1 calc R U . . .
C7 C 0.0449(5) 0.0529(5) 0.98021(19) 0.0598(11) Uani 1 1 d . . . . .
C8 C 0.1158(5) 0.1937(5) 1.0056(2) 0.0737(12) Uani 1 1 d . . . . .
H8 H 0.106987 0.225875 1.048489 0.088 Uiso 1 1 calc R U . . .
C9 C 0.1996(5) 0.2880(5) 0.9688(2) 0.0755(13) Uani 1 1 d . . . . .
H9 H 0.248547 0.382369 0.987292 0.091 Uiso 1 1 calc R U . . .
C10 C 0.3038(5) 0.3502(6) 0.8681(2) 0.0837(14) Uani 1 1 d . . . . .
H10A H 0.351393 0.280276 0.838592 0.100 Uiso 1 1 calc R U . . .
H10B H 0.384338 0.403975 0.898026 0.100 Uiso 1 1 calc R U . . .
C11 C 0.2097(6) 0.4785(5) 0.8287(2) 0.0891(15) Uani 1 1 d . . . . .
H11A H 0.165377 0.552226 0.857997 0.107 Uiso 1 1 calc R U . . .
H11B H 0.127215 0.426056 0.799439 0.107 Uiso 1 1 calc R U . . .
C12 C 0.3104(8) 0.5771(7) 0.7881(3) 0.135(2) Uani 1 1 d . . . . .
H12A H 0.394610 0.624725 0.817863 0.162 Uiso 1 1 calc R U . . .
H12B H 0.353020 0.501800 0.758801 0.162 Uiso 1 1 calc R U . . .
C13 C 0.2317(9) 0.7068(8) 0.7494(4) 0.188(4) Uani 1 1 d . . . . .
H13A H 0.301365 0.763045 0.725367 0.283 Uiso 1 1 calc R U . . .
H13B H 0.149656 0.660693 0.718868 0.283 Uiso 1 1 calc R U . . .
H13C H 0.191290 0.783750 0.777994 0.283 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 S1 2.1785(12) 3_656 ?
Ni1 S1 2.1785(12) . ?
Ni1 S2 2.1743(12) 3_656 ?
Ni1 S2 2.1743(12) . ?
S1 C2 1.731(4) . ?
S2 C3 1.727(4) . ?
N1 C1 1.142(5) . ?
N2 C4 1.133(5) . ?
N3 C5 1.332(5) . ?
N3 C9 1.335(5) . ?
N3 C10 1.475(5) . ?
C1 C2 1.428(6) . ?
C2 C3 1.354(5) . ?
C3 C4 1.430(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.359(6) . ?
C6 H6 0.9300 . ?
C6 C7 1.384(5) . ?
C7 C7 1.489(8) 3_557 ?
C7 C8 1.365(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.368(5) . ?
C9 H9 0.9300 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.490(6) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.533(6) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.431(8) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?

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_656 . ?
S2 Ni1 S1 92.47(4) 3_656 3_656 ?
S2 Ni1 S1 92.47(4) . . ?
S2 Ni1 S1 87.53(4) . 3_656 ?
S2 Ni1 S1 87.53(4) 3_656 . ?
S2 Ni1 S2 180.0 3_656 . ?
C2 S1 Ni1 102.36(15) . . ?
C3 S2 Ni1 102.71(15) . . ?
C5 N3 C9 119.4(4) . . ?
C5 N3 C10 120.5(4) . . ?
C9 N3 C10 120.0(4) . . ?
N1 C1 C2 178.5(5) . . ?
C1 C2 S1 117.9(3) . . ?
C3 C2 S1 121.3(3) . . ?
C3 C2 C1 120.8(4) . . ?
C2 C3 S2 121.0(3) . . ?
C2 C3 C4 120.0(4) . . ?
C4 C3 S2 119.0(3) . . ?
N2 C4 C3 178.3(6) . . ?
N3 C5 H5 119.5 . . ?
N3 C5 C6 121.1(4) . . ?
C6 C5 H5 119.5 . . ?
C5 C6 H6 119.6 . . ?
C5 C6 C7 120.9(4) . . ?
C7 C6 H6 119.6 . . ?
C6 C7 C7 121.6(5) . 3_557 ?
C8 C7 C6 116.7(4) . . ?
C8 C7 C7 121.7(5) . 3_557 ?
C7 C8 H8 119.6 . . ?
C7 C8 C9 120.8(4) . . ?
C9 C8 H8 119.6 . . ?
N3 C9 C8 121.1(4) . . ?
N3 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
N3 C10 H10A 109.2 . . ?
N3 C10 H10B 109.2 . . ?
N3 C10 C11 112.1(4) . . ?
H10A C10 H10B 107.9 . . ?
C11 C10 H10A 109.2 . . ?
C11 C10 H10B 109.2 . . ?
C10 C11 H11A 109.8 . . ?
C10 C11 H11B 109.8 . . ?
C10 C11 C12 109.4(4) . . ?
H11A C11 H11B 108.2 . . ?
C12 C11 H11A 109.8 . . ?
C12 C11 H11B 109.8 . . ?
C11 C12 H12A 108.8 . . ?
C11 C12 H12B 108.8 . . ?
H12A C12 H12B 107.6 . . ?
C13 C12 C11 114.0(6) . . ?
C13 C12 H12A 108.8 . . ?
C13 C12 H12B 108.8 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 S1 C2 C1 -177.6(3) . . . . ?
Ni1 S1 C2 C3 2.6(4) . . . . ?
Ni1 S2 C3 C2 -2.8(4) . . . . ?
Ni1 S2 C3 C4 177.1(3) . . . . ?
S1 C2 C3 S2 0.2(5) . . . . ?
S1 C2 C3 C4 -179.8(3) . . . . ?
N3 C5 C6 C7 0.3(7) . . . . ?
N3 C10 C11 C12 -178.0(4) . . . . ?
C1 C2 C3 S2 -179.7(3) . . . . ?
C1 C2 C3 C4 0.4(6) . . . . ?
C5 N3 C9 C8 -1.6(6) . . . . ?
C5 N3 C10 C11 89.5(5) . . . . ?
C5 C6 C7 C7 -179.8(4) . . . 3_557 ?
C5 C6 C7 C8 -0.7(6) . . . . ?
C6 C7 C8 C9 0.0(6) . . . . ?
C7 C7 C8 C9 179.1(4) 3_557 . . . ?
C7 C8 C9 N3 1.2(7) . . . . ?
C9 N3 C5 C6 0.9(6) . . . . ?
C9 N3 C10 C11 -92.4(5) . . . . ?
C10 N3 C5 C6 179.0(4) . . . . ?
C10 N3 C9 C8 -179.7(4) . . . . ?
C10 C11 C12 C13 -178.5(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
