# Supplementary Information (SI) for Journal of Materials Chemistry A.
# 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_20230824_zss1_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2357667'
loop_
_audit_author_name
_audit_author_address
'Shuangshuang Zhou'
;Northwest University
China
;
_audit_update_record             
;
2024-05-23 deposited with the CCDC.	2024-10-01 downloaded from the CCDC.
;
_audit_creation_date             2023-12-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H18 N2 Ni O2 S2'
_chemical_formula_sum            'C24 H18 N2 Ni O2 S2'
_chemical_formula_weight         489.23
_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 0.0148 0.0070 '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 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -1.3409 3.2905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2924 0.4247 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   26.891(3)
_cell_length_b                   12.5045(11)
_cell_length_c                   6.7930(6)
_cell_angle_alpha                90
_cell_angle_beta                 96.076(4)
_cell_angle_gamma                90
_cell_volume                     2271.4(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1086
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      56.72
_cell_measurement_theta_min      13.78
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.008
_exptl_absorpt_correction_T_max  0.7512
_exptl_absorpt_correction_T_min  0.5365
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1732 before and 0.0378 after correction.
The Ratio of minimum to maximum transmission is 0.7142.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_density_meas      none
_exptl_crystal_density_method    none
_exptl_crystal_description       bar
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            10555
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         56.972
_diffrn_reflns_theta_min         2.875
_diffrn_ambient_temperature      200.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2097
_reflns_number_total             2321
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.435
_refine_diff_density_min         -0.734
_refine_diff_density_rms         0.177
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     141
_refine_ls_number_reflns         2321
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0638
_refine_ls_restrained_S_all      1.165
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2257
_refine_ls_wR_factor_ref         0.2343
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 S1-C9
 1.43 with sigma of 0.02
 S1-C12
 1.43 with sigma of 0.02
 C9-C10
 1.3 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B)
3.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C8(H8), C5(H5), C2(H2), C6(H6), C12(H12), C11(H11)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.5000 0.46387(5) 0.7500 0.0241(3) Uani 1 2 d S T P . .
S1 S 0.79249(4) 0.28187(10) 0.81779(18) 0.0444(4) Uani 1 1 d D . . . .
O1 O 0.54512(10) 0.3539(2) 0.7239(4) 0.0306(6) Uani 1 1 d . . . . .
C10 C 0.78277(12) 0.4686(2) 0.6296(5) 0.0182(7) Uani 1 1 d D . . . .
H10 H 0.7696 0.5299 0.5597 0.022 Uiso 1 1 calc R . . . .
N1 N 0.54615(12) 0.5717(3) 0.7308(5) 0.0264(7) Uani 1 1 d . . . . .
C7 C 0.69932(14) 0.3700(3) 0.7019(5) 0.0271(8) Uani 1 1 d . . . . .
C8 C 0.67224(15) 0.4624(3) 0.7192(6) 0.0273(9) Uani 1 1 d . . . . .
H8 H 0.6893 0.5290 0.7282 0.033 Uiso 1 1 calc R . . . .
C9 C 0.75442(14) 0.3765(3) 0.7042(5) 0.0292(8) Uani 1 1 d D . . . .
C4 C 0.59353(15) 0.3622(3) 0.7148(5) 0.0261(8) Uani 1 1 d . . . . .
C3 C 0.61962(16) 0.4606(3) 0.7240(6) 0.0268(9) Uani 1 1 d . . . . .
C5 C 0.62175(15) 0.2679(3) 0.6951(6) 0.0314(8) Uani 1 1 d . . . . .
H5 H 0.6053 0.2005 0.6876 0.038 Uiso 1 1 calc R . . . .
C2 C 0.59403(15) 0.5603(4) 0.7292(6) 0.0289(8) Uani 1 1 d . . . . .
H2 H 0.6137 0.6236 0.7316 0.035 Uiso 1 1 calc R . . . .
C6 C 0.67315(14) 0.2723(3) 0.6864(6) 0.0308(8) Uani 1 1 d . . . . .
H6 H 0.6910 0.2080 0.6698 0.037 Uiso 1 1 calc R . . . .
C1 C 0.52524(14) 0.6807(3) 0.7095(6) 0.0298(8) Uani 1 1 d . . . . .
H1A H 0.5213 0.7019 0.5683 0.036 Uiso 1 1 calc R . . . .
H1B H 0.5480 0.7323 0.7837 0.036 Uiso 1 1 calc R . . . .
C12 C 0.84414(16) 0.3491(4) 0.7868(7) 0.0416(10) Uani 1 1 d D . . . .
H12 H 0.8767 0.3243 0.8332 0.050 Uiso 1 1 calc R . . . .
C11 C 0.83559(18) 0.4427(4) 0.6893(7) 0.0423(11) Uani 1 1 d . . . . .
H11 H 0.8620 0.4888 0.6611 0.051 Uiso 1 1 calc R . . . .


_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 O1 1.855(3) 2_656 ?
Ni1 O1 1.855(3) . ?
Ni1 N1 1.846(3) 2_656 ?
Ni1 N1 1.846(3) . ?
S1 C9 1.696(4) . ?
S1 C12 1.656(5) . ?
O1 C4 1.314(5) . ?
C10 C9 1.498(5) . ?
C10 C11 1.472(6) . ?
N1 C2 1.296(5) . ?
N1 C1 1.476(5) . ?
C7 C8 1.377(6) . ?
C7 C9 1.483(5) . ?
C7 C6 1.408(6) . ?
C8 C3 1.419(6) . ?
C4 C3 1.415(5) . ?
C4 C5 1.417(5) . ?
C3 C2 1.426(6) . ?
C5 C6 1.391(6) . ?
C1 C1 1.518(7) 2_656 ?
C12 C11 1.352(8) . ?

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
O1 Ni1 O1 84.30(17) . 2_656 ?
N1 Ni1 O1 94.76(15) . . ?
N1 Ni1 O1 178.20(12) . 2_656 ?
N1 Ni1 O1 94.76(15) 2_656 2_656 ?
N1 Ni1 O1 178.21(12) 2_656 . ?
N1 Ni1 N1 86.2(2) . 2_656 ?
C12 S1 C9 93.5(2) . . ?
C4 O1 Ni1 127.4(3) . . ?
C11 C10 C9 104.4(3) . . ?
C2 N1 Ni1 126.6(3) . . ?
C2 N1 C1 117.9(3) . . ?
C1 N1 Ni1 115.4(2) . . ?
C8 C7 C9 119.3(4) . . ?
C8 C7 C6 118.0(3) . . ?
C6 C7 C9 122.7(4) . . ?
C7 C8 C3 121.8(3) . . ?
C10 C9 S1 112.7(3) . . ?
C7 C9 S1 121.4(3) . . ?
C7 C9 C10 125.6(3) . . ?
O1 C4 C3 123.8(3) . . ?
O1 C4 C5 118.8(4) . . ?
C3 C4 C5 117.4(4) . . ?
C8 C3 C2 118.2(3) . . ?
C4 C3 C8 120.2(3) . . ?
C4 C3 C2 121.5(4) . . ?
C6 C5 C4 121.0(4) . . ?
N1 C2 C3 125.3(4) . . ?
C5 C6 C7 121.5(4) . . ?
N1 C1 C1 108.1(2) . 2_656 ?
C11 C12 S1 113.6(3) . . ?
C12 C11 C10 115.8(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
