# Electronic Supplementary Material (ESI) for Materials Chemistry Frontiers.
# This journal is © the Partner Organisations 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_1
_database_code_depnum_ccdc_archive 'CCDC 2076778'
loop_
_audit_author_name
_audit_author_address
qianyin
;njtech university
China
;
_audit_update_record             
;
2021-04-12 deposited with the CCDC.	2022-02-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C H N Ni S'
_chemical_formula_weight         117.80

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'

_symmetry_cell_setting           ?
_symmetry_space_group_name_H-M   ?

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.2251(5)
_cell_length_b                   10.6882(8)
_cell_length_c                   14.3752(10)
_cell_angle_alpha                92.446(2)
_cell_angle_beta                 103.140(2)
_cell_angle_gamma                106.682(2)
_cell_volume                     1028.58(13)
_cell_formula_units_Z            12
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.282
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             696
_exptl_absorpt_coefficient_mu    5.989
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15349
_diffrn_reflns_av_R_equivalents  0.0433
_diffrn_reflns_av_sigmaI/netI    0.0597
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.46
_diffrn_reflns_theta_max         27.54
_reflns_number_total             4707
_reflns_number_gt                2659
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1926P)²+2.9614P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.042(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4707
_refine_ls_number_parameters     236
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1349
_refine_ls_R_factor_gt           0.0696
_refine_ls_wR_factor_ref         0.2640
_refine_ls_wR_factor_gt          0.1888
_refine_ls_goodness_of_fit_ref   0.762
_refine_ls_restrained_S_all      0.762
_refine_ls_shift/su_max          4.394
_refine_ls_shift/su_mean         0.693

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.29798(10) 0.47038(7) 0.56681(5) 0.0557(3) Uani 1 1 d . . .
S1 S 0.4332(2) 0.67731(16) 0.61169(12) 0.0617(5) Uani 1 1 d . . .
S2 S 0.4039(3) 0.41972(17) 0.70752(12) 0.0674(5) Uani 1 1 d . . .
S3 S 0.1946(2) 0.51844(16) 0.42496(12) 0.0650(5) Uani 1 1 d . . .
S4 S 0.1586(3) 0.26415(17) 0.52395(13) 0.0679(5) Uani 1 1 d . . .
C9 C 0.6046(12) 0.1703(7) 0.8027(6) 0.0792(19) Uani 1 1 d . . .
N5 N 0.6370(13) 0.2233(8) 0.8974(6) 0.112(2) Uani 1 1 d . . .
N6 N 0.7814(12) 0.2136(7) 0.7847(5) 0.096(2) Uani 1 1 d . . .
N2 N 0.7024(11) 0.5708(7) 0.9508(5) 0.099(2) Uani 1 1 d . . .
C6 C 0.0408(9) 0.2570(7) 0.4047(5) 0.0673(17) Uani 1 1 d . . .
C1 C 0.5494(9) 0.6828(7) 0.7311(5) 0.0650(16) Uani 1 1 d . . .
C3 C 0.6545(11) 0.8077(8) 0.7841(6) 0.0769(18) Uani 1 1 d . . .
C2 C 0.5361(9) 0.5700(7) 0.7723(5) 0.0616(15) Uani 1 1 d . . .
C4 C 0.6284(10) 0.5705(7) 0.8720(5) 0.0718(17) Uani 1 1 d . . .
N1 N 0.7383(13) 0.9087(8) 0.8267(6) 0.116(3) Uani 1 1 d . . .
C5 C 0.0587(8) 0.3686(7) 0.3617(4) 0.0615(15) Uani 1 1 d . . .
N4 N -0.1713(12) 0.0284(8) 0.3194(6) 0.113(2) Uani 1 1 d . . .
C8 C -0.0774(11) 0.1292(9) 0.3566(6) 0.080(2) Uani 1 1 d . . .
C7 C -0.0369(11) 0.3659(8) 0.2626(6) 0.0793(19) Uani 1 1 d . . .
N3 N -0.1137(12) 0.3639(9) 0.1847(5) 0.116(3) Uani 1 1 d . . .
C10 C 0.9171(15) 0.2949(10) 0.8642(8) 0.112(3) Uani 1 1 d . . .
C14 C 0.8342(16) 0.1820(11) 0.6995(7) 0.118(3) Uani 1 1 d . . .
C15 C 0.6542(15) 0.1130(11) 0.6179(6) 0.120(3) Uani 1 1 d . . .
C11 C 0.8244(19) 0.2955(11) 0.9357(9) 0.134(4) Uani 1 1 d . . .
C12 C 0.483(2) 0.2065(16) 0.9548(10) 0.168(5) Uani 1 1 d . . .
C13 C 0.302(2) 0.0914(18) 0.9195(11) 0.199(6) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 S3 2.1441(17) . ?
Ni1 S4 2.1401(18) . ?
Ni1 S2 2.1443(18) . ?
Ni1 S1 2.1479(18) . ?
S1 C1 1.721(7) . ?
S2 C2 1.716(7) . ?
S3 C5 1.710(7) . ?
S4 C6 1.719(7) . ?
C9 N6 1.317(10) . ?
C9 N5 1.394(10) . ?
N5 C11 1.326(13) . ?
N5 C12 1.508(14) . ?
N6 C10 1.393(11) . ?
N6 C14 1.418(12) . ?
N2 C4 1.136(9) . ?
C6 C5 1.354(10) . ?
C6 C8 1.434(10) . ?
C1 C2 1.355(10) . ?
C1 C3 1.417(10) . ?
C3 N1 1.144(10) . ?
C2 C4 1.436(10) . ?
C5 C7 1.431(10) . ?
N4 C8 1.128(10) . ?
C7 N3 1.127(10) . ?
C10 C11 1.350(15) . ?
C14 C15 1.514(13) . ?
C12 C13 1.483(19) . ?

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
S3 Ni1 S4 92.47(7) . . ?
S3 Ni1 S2 178.88(7) . . ?
S4 Ni1 S2 86.87(7) . . ?
S3 Ni1 S1 87.99(7) . . ?
S4 Ni1 S1 178.74(7) . . ?
S2 Ni1 S1 92.69(7) . . ?
C1 S1 Ni1 103.1(2) . . ?
C2 S2 Ni1 102.9(2) . . ?
C5 S3 Ni1 103.2(2) . . ?
C6 S4 Ni1 103.3(3) . . ?
N6 C9 N5 103.6(7) . . ?
C11 N5 C9 113.1(9) . . ?
C11 N5 C12 120.5(11) . . ?
C9 N5 C12 126.4(10) . . ?
C9 N6 C10 109.8(8) . . ?
C9 N6 C14 126.9(8) . . ?
C10 N6 C14 123.3(9) . . ?
C5 C6 C8 123.4(6) . . ?
C5 C6 S4 120.1(5) . . ?
C8 C6 S4 116.4(6) . . ?
C2 C1 C3 121.8(6) . . ?
C2 C1 S1 120.1(5) . . ?
C3 C1 S1 118.1(6) . . ?
N1 C3 C1 179.6(10) . . ?
C1 C2 C4 121.8(6) . . ?
C1 C2 S2 121.2(5) . . ?
C4 C2 S2 117.1(5) . . ?
N2 C4 C2 179.6(8) . . ?
C6 C5 C7 121.5(6) . . ?
C6 C5 S3 120.9(5) . . ?
C7 C5 S3 117.6(6) . . ?
N4 C8 C6 179.3(9) . . ?
N3 C7 C5 179.4(8) . . ?
C11 C10 N6 108.5(9) . . ?
N6 C14 C15 112.7(9) . . ?
C10 C11 N5 104.8(10) . . ?
C13 C12 N5 115.2(11) . . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        27.54
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         0.781
_refine_diff_density_min         -0.705
_refine_diff_density_rms         0.250
####################################################################### 
# 
# 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 2116147'
loop_
_audit_author_name
_audit_author_address
qianyin
;njtech university
China
;
_audit_update_record             
;
2021-10-17 deposited with the CCDC.	2022-02-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C H N Ni S'
_chemical_formula_weight         117.80

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'

_symmetry_cell_setting           ?
_symmetry_space_group_name_H-M   ?

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.207(6)
_cell_length_b                   10.767(8)
_cell_length_c                   14.526(10)
_cell_angle_alpha                77.77(2)
_cell_angle_beta                 78.81(2)
_cell_angle_gamma                73.07(3)
_cell_volume                     1043.1(14)
_cell_formula_units_Z            12
_cell_measurement_temperature    378(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.250
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             696
_exptl_absorpt_coefficient_mu    5.906
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      378(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5792
_diffrn_reflns_av_R_equivalents  0.1209
_diffrn_reflns_av_sigmaI/netI    0.1432
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.66
_diffrn_reflns_theta_max         27.92
_reflns_number_total             3558
_reflns_number_gt                1595
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.9000P)²+0.6532P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3558
_refine_ls_number_parameters     215
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.6361
_refine_ls_R_factor_gt           0.6112
_refine_ls_wR_factor_ref         0.9057
_refine_ls_wR_factor_gt          0.8922
_refine_ls_goodness_of_fit_ref   1.399
_refine_ls_restrained_S_all      1.395
_refine_ls_shift/su_max          0.576
_refine_ls_shift/su_mean         0.098

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.2297(8) 0.0317(8) 0.0654(6) 0.058(3) Uani 1 1 d . . .
S1 S 0.198(3) 0.0797(18) 0.2014(14) 0.078(5) Uani 1 1 d . . .
S2 S 0.321(2) -0.1754(16) 0.1150(13) 0.068(5) Uani 1 1 d . . .
S3 S 0.131(2) 0.2366(17) 0.0173(14) 0.078(5) Uani 1 1 d . . .
S4 S 0.2680(19) -0.0138(17) -0.0722(12) 0.072(5) Uani 1 1 d . . .
N1 N 0.246(13) -0.082(10) 0.443(5) 0.15(4) Uani 1 1 d . . .
N2 N 0.419(13) -0.412(10) 0.332(6) 0.14(4) Uani 1 1 d . . .
N3 N 0.002(14) 0.467(11) -0.182(9) 0.18(5) Uani 1 1 d . . .
N4 N 0.208(14) 0.147(14) -0.311(6) 0.16(5) Uani 1 1 d . . .
N7 N 0.631(16) 0.745(16) 0.614(8) 0.17(6) Uiso 0.68(10) 1 d PD . .
N8 N 0.533(13) 0.710(15) 0.747(11) 0.15(3) Uiso 0.68(10) 1 d PDU . .
C16 C 0.37(2) 0.80(2) 0.721(12) 0.20(10) Uiso 0.68(10) 1 d PD . .
C1 C 0.261(11) -0.065(10) 0.267(6) 0.11(2) Uani 1 1 d . . .
C2 C 0.314(9) -0.180(8) 0.233(6) 0.09(2) Uani 1 1 d . . .
C3 C 0.237(14) -0.078(9) 0.371(5) 0.10(3) Uani 1 1 d . . .
C4 C 0.345(16) -0.304(9) 0.296(10) 0.14(4) Uani 1 1 d . . .
C5 C 0.134(7) 0.238(8) -0.093(5) 0.09(2) Uani 1 1 d . . .
C6 C 0.190(8) 0.140(9) -0.134(5) 0.08(2) Uani 1 1 d . . .
C7 C 0.069(13) 0.366(7) -0.149(7) 0.11(3) Uani 1 1 d . . .
C8 C 0.209(12) 0.135(11) -0.239(9) 0.11(3) Uani 1 1 d . . .
C9 C 0.703(11) 0.679(12) 0.695(7) 0.14(3) Uiso 1 1 d DU . .
N5 N 0.76(2) 0.722(15) 0.603(8) 0.08(5) Uiso 0.32(10) 1 d PD . .
N6 N 0.444(17) 0.818(15) 0.629(12) 0.24(6) Uiso 1 1 d D . .
C10 C 0.506(12) 0.719(17) 0.699(13) 0.07(5) Uiso 0.32(10) 1 d PD . .
C11 C 0.60(2) 0.78(4) 0.563(12) 0.13(11) Uiso 0.32(10) 1 d PD . .
C12 C 0.80(3) 0.82(2) 0.528(17) 0.11(9) Uiso 0.32(10) 1 d PD . .
C13 C 0.97(3) 0.73(3) 0.57(2) 0.36(15) Uiso 1 1 d D . .
C14 C 0.26(2) 0.911(19) 0.625(16) 0.08(7) Uiso 0.32(10) 1 d PD . .
C15 C 0.31(5) 0.97(4) 0.70(2) 0.15(13) Uiso 0.32(10) 1 d PD . .
C18 C 0.786(19) 0.73(2) 0.539(11) 0.15(6) Uiso 0.68(10) 1 d PD . .
C19 C 0.343(13) 0.707(14) 0.792(9) 0.12(4) Uiso 0.68(10) 1 d PD . .
C20 C 0.42(2) 0.622(16) 0.881(11) 0.15(6) Uiso 0.68(10) 1 d PD . .


_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 2.100(17) . ?
Ni1 S4 2.105(17) . ?
Ni1 S3 2.118(18) . ?
Ni1 S2 2.138(18) . ?
S1 C1 1.64(9) . ?
S2 C2 1.69(8) . ?
S3 C5 1.60(8) . ?
S4 C6 1.70(9) . ?
N1 C3 1.06(9) . ?
N2 C4 1.19(13) . ?
N3 C7 1.10(10) . ?
N4 C8 1.02(12) . ?
N4 C15 1.9(4) 1_544 ?
N7 N6 1.350(11) . ?
N7 C9 1.349(10) . ?
N7 C18 1.400(11) . ?
N8 C9 1.30(2) . ?
N8 C16 1.349(11) . ?
N8 C19 1.400(13) . ?
C16 N6 1.350(12) . ?
C1 C2 1.35(11) . ?
C1 C3 1.46(11) . ?
C2 C4 1.44(14) . ?
C5 C6 1.24(10) . ?
C5 C7 1.44(10) . ?
C6 C8 1.52(13) . ?
C9 C10 1.351(11) . ?
C9 N5 1.349(10) . ?
N5 C11 1.352(11) . ?
N5 C12 1.403(11) . ?
N6 C10 1.348(11) . ?
N6 C11 1.349(13) . ?
N6 C14 1.400(11) . ?
C12 C13 1.500(15) . ?
C13 C18 1.500(11) . ?
C14 C15 1.499(14) . ?
C15 N4 1.9(4) 1_566 ?
C19 C20 1.501(11) . ?

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 S4 178.5(8) . . ?
S1 Ni1 S3 86.5(7) . . ?
S4 Ni1 S3 92.9(8) . . ?
S1 Ni1 S2 93.4(7) . . ?
S4 Ni1 S2 87.3(7) . . ?
S3 Ni1 S2 178.4(7) . . ?
C1 S1 Ni1 102(3) . . ?
C2 S2 Ni1 102(3) . . ?
C5 S3 Ni1 100(3) . . ?
C6 S4 Ni1 100(3) . . ?
C8 N4 C15 86(10) . 1_544 ?
N6 N7 C9 114(10) . . ?
N6 N7 C18 139(10) . . ?
C9 N7 C18 107(10) . . ?
C9 N8 C16 128(10) . . ?
C9 N8 C19 162(10) . . ?
C16 N8 C19 55(10) . . ?
N8 C16 N6 93(10) . . ?
C2 C1 C3 116(8) . . ?
C2 C1 S1 123(6) . . ?
C3 C1 S1 120(7) . . ?
C1 C2 C4 121(9) . . ?
C1 C2 S2 119(7) . . ?
C4 C2 S2 120(7) . . ?
N1 C3 C1 169(10) . . ?
N2 C4 C2 162(10) . . ?
C6 C5 C7 118(7) . . ?
C6 C5 S3 126(7) . . ?
C7 C5 S3 116(7) . . ?
C5 C6 C8 129(8) . . ?
C5 C6 S4 121(6) . . ?
C8 C6 S4 110(7) . . ?
N3 C7 C5 170(10) . . ?
N4 C8 C6 170(10) . . ?
N8 C9 C10 32(9) . . ?
N8 C9 N5 131(10) . . ?
C10 C9 N5 102(10) . . ?
N8 C9 N7 93(10) . . ?
C10 C9 N7 63(10) . . ?
N5 C9 N7 39(7) . . ?
C11 N5 C9 105(10) . . ?
C11 N5 C12 72(10) . . ?
C9 N5 C12 151(10) . . ?
N7 N6 C16 111(10) . . ?
N7 N6 C10 63(10) . . ?
C16 N6 C10 50(10) . . ?
N7 N6 C11 34(8) . . ?
C16 N6 C11 145(10) . . ?
C10 N6 C11 95(10) . . ?
N7 N6 C14 167(10) . . ?
C16 N6 C14 81(10) . . ?
C10 N6 C14 130(10) . . ?
C11 N6 C14 134(10) . . ?
C9 C10 N6 114(10) . . ?
N5 C11 N6 111(10) . . ?
N5 C12 C13 63(10) . . ?
C18 C13 C12 41(10) . . ?
N6 C14 C15 87(10) . . ?
C14 C15 N4 112(10) . 1_566 ?
N7 C18 C13 111(10) . . ?
N8 C19 C20 93(10) . . ?

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
S4 Ni1 S1 C1 -115(26) . . . . ?
S3 Ni1 S1 C1 179(3) . . . . ?
S2 Ni1 S1 C1 1(3) . . . . ?
S1 Ni1 S2 C2 0(2) . . . . ?
S4 Ni1 S2 C2 179(2) . . . . ?
S3 Ni1 S2 C2 -85(26) . . . . ?
S1 Ni1 S3 C5 -179(2) . . . . ?
S4 Ni1 S3 C5 2(2) . . . . ?
S2 Ni1 S3 C5 -94(26) . . . . ?
S1 Ni1 S4 C6 -68(26) . . . . ?
S3 Ni1 S4 C6 -1.7(19) . . . . ?
S2 Ni1 S4 C6 176.7(18) . . . . ?
C9 N8 C16 N6 7(30) . . . . ?
C19 N8 C16 N6 -150(25) . . . . ?
Ni1 S1 C1 C2 -1(7) . . . . ?
Ni1 S1 C1 C3 -173(6) . . . . ?
C3 C1 C2 C4 0(11) . . . . ?
S1 C1 C2 C4 -172(7) . . . . ?
C3 C1 C2 S2 173(6) . . . . ?
S1 C1 C2 S2 1(9) . . . . ?
Ni1 S2 C2 C1 -1(6) . . . . ?
Ni1 S2 C2 C4 173(6) . . . . ?
C2 C1 C3 N1 105(52) . . . . ?
S1 C1 C3 N1 -83(52) . . . . ?
C1 C2 C4 N2 -124(34) . . . . ?
S2 C2 C4 N2 62(36) . . . . ?
Ni1 S3 C5 C6 -3(6) . . . . ?
Ni1 S3 C5 C7 179(5) . . . . ?
C7 C5 C6 C8 3(10) . . . . ?
S3 C5 C6 C8 -176(5) . . . . ?
C7 C5 C6 S4 -180(5) . . . . ?
S3 C5 C6 S4 1(8) . . . . ?
Ni1 S4 C6 C5 1(5) . . . . ?
Ni1 S4 C6 C8 178(4) . . . . ?
C6 C5 C7 N3 144(61) . . . . ?
S3 C5 C7 N3 -37(64) . . . . ?
C15 N4 C8 C6 -169(68) 1_544 . . . ?
C5 C6 C8 N4 -14(72) . . . . ?
S4 C6 C8 N4 169(67) . . . . ?
C16 N8 C9 C10 -31(23) . . . . ?
C19 N8 C9 C10 62(47) . . . . ?
C16 N8 C9 N5 -1(31) . . . . ?
C19 N8 C9 N5 92(54) . . . . ?
C16 N8 C9 N7 -10(24) . . . . ?
C19 N8 C9 N7 83(52) . . . . ?
N6 N7 C9 N8 9(19) . . . . ?
C18 N7 C9 N8 -178(16) . . . . ?
N6 N7 C9 C10 21(16) . . . . ?
C18 N7 C9 C10 -166(19) . . . . ?
N6 N7 C9 N5 -160(28) . . . . ?
C18 N7 C9 N5 13(16) . . . . ?
N8 C9 N5 C11 -18(26) . . . . ?
C10 C9 N5 C11 -2(22) . . . . ?
N7 C9 N5 C11 -3(24) . . . . ?
N8 C9 N5 C12 62(38) . . . . ?
C10 C9 N5 C12 77(34) . . . . ?
N7 C9 N5 C12 76(35) . . . . ?
C9 N7 N6 C16 -6(27) . . . . ?
C18 N7 N6 C16 -177(25) . . . . ?
C9 N7 N6 C10 -21(16) . . . . ?
C18 N7 N6 C10 169(29) . . . . ?
C9 N7 N6 C11 -177(46) . . . . ?
C18 N7 N6 C11 13(32) . . . . ?
C9 N7 N6 C14 152(78) . . . . ?
C18 N7 N6 C14 -18(100) . . . . ?
N8 C16 N6 N7 0(26) . . . . ?
N8 C16 N6 C10 17(13) . . . . ?
N8 C16 N6 C11 9(50) . . . . ?
N8 C16 N6 C14 -175(19) . . . . ?
N8 C9 C10 N6 136(31) . . . . ?
N5 C9 C10 N6 -22(20) . . . . ?
N7 C9 C10 N6 -21(16) . . . . ?
N7 N6 C10 C9 21(16) . . . . ?
C16 N6 C10 C9 -141(24) . . . . ?
C11 N6 C10 C9 34(23) . . . . ?
C14 N6 C10 C9 -157(19) . . . . ?
C9 N5 C11 N6 25(32) . . . . ?
C12 N5 C11 N6 -125(34) . . . . ?
N7 N6 C11 N5 -13(18) . . . . ?
C16 N6 C11 N5 -28(59) . . . . ?
C10 N6 C11 N5 -35(29) . . . . ?
C14 N6 C11 N5 157(23) . . . . ?
C11 N5 C12 C13 -167(22) . . . . ?
C9 N5 C12 C13 105(32) . . . . ?
N5 C12 C13 C18 43(10) . . . . ?
N7 N6 C14 C15 -105(85) . . . . ?
C16 N6 C14 C15 55(23) . . . . ?
C10 N6 C14 C15 67(29) . . . . ?
C11 N6 C14 C15 -129(35) . . . . ?
N6 C14 C15 N4 146(22) . . . 1_566 ?
N6 N7 C18 C13 133(29) . . . . ?
C9 N7 C18 C13 -38(24) . . . . ?
C12 C13 C18 N7 -87(20) . . . . ?
C9 N8 C19 C20 92(51) . . . . ?
C16 N8 C19 C20 -161(19) . . . . ?

_diffrn_measured_fraction_theta_max 0.711
_diffrn_reflns_theta_full        27.92
_diffrn_measured_fraction_theta_full 0.711
_refine_diff_density_max         1.644
_refine_diff_density_min         -1.381
_refine_diff_density_rms         0.339
####################################################################### 
# 
# 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_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2076779'
loop_
_audit_author_name
_audit_author_address
qianyin
;njtech university
China
;
_audit_update_record             
;
2021-10-17 deposited with the CCDC.	2022-02-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C15 H13 N6 Ni S4'
_chemical_formula_weight         464.26

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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.2492(6)
_cell_length_b                   10.7145(10)
_cell_length_c                   14.8618(13)
_cell_angle_alpha                77.788(3)
_cell_angle_beta                 76.691(2)
_cell_angle_gamma                74.610(2)
_cell_volume                     1069.04(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    3643
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      22.02

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             474
_exptl_absorpt_coefficient_mu    1.309
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13598
_diffrn_reflns_av_R_equivalents  0.0520
_diffrn_reflns_av_sigmaI/netI    0.0640
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.26
_diffrn_reflns_theta_max         25.02
_reflns_number_total             3751
_reflns_number_gt                1881
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1741P)²+0.2447P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3751
_refine_ls_number_parameters     229
_refine_ls_number_restraints     78
_refine_ls_R_factor_all          0.1533
_refine_ls_R_factor_gt           0.0765
_refine_ls_wR_factor_ref         0.2921
_refine_ls_wR_factor_gt          0.2344
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.76969(11) 0.46908(9) 0.43416(7) 0.0839(5) Uani 1 1 d . . .
S4 S 0.6806(3) 0.6756(2) 0.38515(17) 0.0931(7) Uani 1 1 d . . .
S3 S 0.8026(3) 0.4203(2) 0.29797(16) 0.0995(7) Uani 1 1 d . . .
S2 S 0.7326(3) 0.5154(2) 0.57098(15) 0.0976(8) Uani 1 1 d . . .
S1 S 0.8666(3) 0.2637(2) 0.48140(18) 0.1045(8) Uani 1 1 d . . .
C6 C 0.6833(11) 0.6842(9) 0.2696(7) 0.097(3) Uani 1 1 d . . .
C5 C 0.7384(12) 0.5722(10) 0.2300(7) 0.100(3) Uani 1 1 d . . .
N1 N 0.9927(18) 0.0294(12) 0.6890(8) 0.189(5) Uani 1 1 d . . .
C7 C 0.7453(15) 0.5716(10) 0.1317(8) 0.116(3) Uani 1 1 d . . .
C2 C 0.8039(11) 0.3675(11) 0.6352(7) 0.100(3) Uani 1 1 d . . .
N2 N 0.7956(17) 0.3620(13) 0.8098(7) 0.171(5) Uani 1 1 d . . .
C1 C 0.8650(11) 0.2561(10) 0.5960(7) 0.105(3) Uani 1 1 d . . .
N3 N 0.7484(16) 0.5711(11) 0.0558(6) 0.165(4) Uani 1 1 d . . .
C3 C 0.9366(15) 0.1269(12) 0.6488(8) 0.126(3) Uani 1 1 d . . .
C8 C 0.6346(16) 0.8087(11) 0.2123(8) 0.124(3) Uani 1 1 d . . .
N4 N 0.5952(18) 0.9051(10) 0.1710(8) 0.174(4) Uani 1 1 d . . .
C4 C 0.7955(15) 0.3660(12) 0.7339(8) 0.125(4) Uani 1 1 d . . .
C10 C 0.382(3) 0.2003(17) 0.2961(11) 0.245(5) Uani 1 1 d DU . .
H10A H 0.2787 0.1694 0.2825 0.294 Uiso 1 1 calc R . .
H10B H 0.3221 0.2845 0.3164 0.294 Uiso 1 1 calc R . .
C14 C 0.906(3) 0.211(2) 0.0396(13) 0.287(6) Uani 1 1 d DU . .
H14A H 0.9350 0.2972 0.0168 0.344 Uiso 1 1 calc R . .
H14B H 0.8820 0.1799 -0.0122 0.344 Uiso 1 1 calc R . .
C9 C 0.592(3) 0.2932(12) 0.0767(8) 0.256(5) Uani 1 1 d GU . .
H9 H 0.5942 0.3364 0.0154 0.307 Uiso 1 1 calc R . .
C12 C 0.4400(19) 0.2950(12) 0.1426(13) 0.245(5) Uani 1 1 d GU . .
H12 H 0.3134 0.3398 0.1368 0.294 Uiso 1 1 calc R . .
N6 N 0.495(2) 0.2235(13) 0.2178(8) 0.236(4) Uani 1 1 d GDU . .
C16 C 0.681(2) 0.1775(9) 0.1984(10) 0.208(4) Uani 1 1 d GU . .
H16 H 0.7582 0.1231 0.2398 0.250 Uiso 1 1 calc R . .
N5 N 0.7413(18) 0.2205(13) 0.1112(11) 0.248(4) Uani 1 1 d GDU . .
C15 C 1.074(3) 0.119(2) 0.0776(14) 0.328(9) Uani 1 1 d DU . .
H15A H 1.0702 0.1331 0.1397 0.492 Uiso 1 1 calc R . .
H15B H 1.1933 0.1341 0.0380 0.492 Uiso 1 1 calc R . .
H15C H 1.0660 0.0305 0.0795 0.492 Uiso 1 1 calc R . .
C18 C 0.447(2) 0.1092(16) 0.3791(9) 0.242(7) Uani 1 1 d DU . .
H18A H 0.4548 0.0207 0.3724 0.363 Uiso 1 1 calc R . .
H18B H 0.3550 0.1303 0.4346 0.363 Uiso 1 1 calc R . .
H18C H 0.5726 0.1180 0.3838 0.363 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 S2 2.135(2) . ?
Ni1 S1 2.141(2) . ?
Ni1 S3 2.141(2) . ?
Ni1 S4 2.149(2) . ?
S4 C6 1.697(10) . ?
S3 C5 1.733(9) . ?
S2 C2 1.686(10) . ?
S1 C1 1.685(10) . ?
C6 C5 1.372(13) . ?
C6 C8 1.427(13) . ?
C5 C7 1.451(13) . ?
N1 C3 1.112(12) . ?
C7 N3 1.125(12) . ?
C2 C1 1.362(13) . ?
C2 C4 1.451(13) . ?
N2 C4 1.120(13) . ?
C1 C3 1.465(13) . ?
C8 N4 1.087(12) . ?
C10 N6 1.278(14) . ?
C10 C18 1.486(9) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C14 N5 1.402(15) . ?
C14 C15 1.489(10) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C9 C12 1.294(6) . ?
C9 N5 1.294(6) . ?
C9 H9 0.9300 . ?
C12 N6 1.294(6) . ?
C12 H12 0.9300 . ?
N6 C16 1.294(6) . ?
C16 N5 1.294(6) . ?
C16 H16 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 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
S2 Ni1 S1 92.41(10) . . ?
S2 Ni1 S3 178.85(9) . . ?
S1 Ni1 S3 87.05(9) . . ?
S2 Ni1 S4 87.93(9) . . ?
S1 Ni1 S4 178.42(8) . . ?
S3 Ni1 S4 92.64(9) . . ?
C6 S4 Ni1 103.9(3) . . ?
C5 S3 Ni1 102.9(3) . . ?
C2 S2 Ni1 102.8(4) . . ?
C1 S1 Ni1 103.2(4) . . ?
C5 C6 C8 119.7(9) . . ?
C5 C6 S4 120.3(7) . . ?
C8 C6 S4 120.0(8) . . ?
C6 C5 C7 123.5(9) . . ?
C6 C5 S3 120.4(8) . . ?
C7 C5 S3 116.1(8) . . ?
N3 C7 C5 179.2(12) . . ?
C1 C2 C4 122.3(10) . . ?
C1 C2 S2 121.4(8) . . ?
C4 C2 S2 116.3(9) . . ?
C2 C1 C3 122.8(10) . . ?
C2 C1 S1 120.1(8) . . ?
C3 C1 S1 117.1(9) . . ?
N1 C3 C1 179.2(13) . . ?
N4 C8 C6 177.9(14) . . ?
N2 C4 C2 177.5(14) . . ?
N6 C10 C18 124.1(18) . . ?
N6 C10 H10A 106.3 . . ?
C18 C10 H10A 106.3 . . ?
N6 C10 H10B 106.3 . . ?
C18 C10 H10B 106.3 . . ?
H10A C10 H10B 106.4 . . ?
N5 C14 C15 108.8(16) . . ?
N5 C14 H14A 109.9 . . ?
C15 C14 H14A 109.9 . . ?
N5 C14 H14B 109.9 . . ?
C15 C14 H14B 109.9 . . ?
H14A C14 H14B 108.3 . . ?
C12 C9 N5 108.0 . . ?
C12 C9 H9 126.0 . . ?
N5 C9 H9 126.0 . . ?
N6 C12 C9 108.0 . . ?
N6 C12 H12 126.0 . . ?
C9 C12 H12 126.0 . . ?
C10 N6 C12 125.2(19) . . ?
C10 N6 C16 126.7(19) . . ?
C12 N6 C16 108.0 . . ?
N5 C16 N6 108.0 . . ?
N5 C16 H16 126.0 . . ?
N6 C16 H16 126.0 . . ?
C16 N5 C9 108.0 . . ?
C16 N5 C14 143.0(17) . . ?
C9 N5 C14 108.9(17) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C10 C18 H18A 109.5 . . ?
C10 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C10 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.623
_refine_diff_density_min         -0.322
_refine_diff_density_rms         0.071
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2116214'
loop_
_audit_author_name
_audit_author_address
qianyin
;njtech university
China
;
_audit_update_record             
;
2021-10-18 deposited with the CCDC.	2022-02-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C19 H0 N8 Ni S4'
_chemical_formula_weight         527.22

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           ?
_symmetry_space_group_name_H-M   ?

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.347(9)
_cell_length_b                   10.848(13)
_cell_length_c                   15.075(18)
_cell_angle_alpha                77.84(4)
_cell_angle_beta                 77.71(5)
_cell_angle_gamma                74.11(4)
_cell_volume                     1114(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    388(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             524
_exptl_absorpt_coefficient_mu    1.270
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      388(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19927
_diffrn_reflns_av_R_equivalents  0.1351
_diffrn_reflns_av_sigmaI/netI    0.1759
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.80
_diffrn_reflns_theta_max         27.58
_reflns_number_total             4872
_reflns_number_gt                1911
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1269P)²+2.4857P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4872
_refine_ls_number_parameters     215
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.3672
_refine_ls_R_factor_gt           0.2282
_refine_ls_wR_factor_ref         0.4525
_refine_ls_wR_factor_gt          0.4061
_refine_ls_goodness_of_fit_ref   1.407
_refine_ls_restrained_S_all      1.411
_refine_ls_shift/su_max          1.394
_refine_ls_shift/su_mean         0.008

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.2299(2) 0.03062(19) 0.06581(15) 0.0792(9) Uani 1 1 d . . .
S1 S 0.1966(6) 0.0780(4) 0.2020(3) 0.0941(15) Uani 1 1 d . . .
S2 S 0.3192(6) -0.1747(4) 0.1152(4) 0.0899(14) Uani 1 1 d . . .
S3 S 0.1324(6) 0.2351(4) 0.0178(4) 0.1012(16) Uani 1 1 d . . .
S4 S 0.2671(6) -0.0147(4) -0.0707(3) 0.0934(14) Uani 1 1 d . . .
N1 N 0.252(4) -0.075(2) 0.4433(14) 0.175(9) Uani 1 1 d . . .
N2 N 0.405(3) -0.404(2) 0.3286(15) 0.180(9) Uani 1 1 d . . .
N3 N 0.012(3) 0.464(3) -0.1889(18) 0.202(12) Uani 1 1 d . . .
N4 N 0.205(3) 0.141(3) -0.3101(15) 0.181(10) Uani 1 1 d . . .
C1 C 0.264(2) -0.0729(19) 0.2695(14) 0.092(5) Uani 1 1 d . . .
C2 C 0.315(2) -0.1836(19) 0.2311(13) 0.092(5) Uani 1 1 d . . .
C3 C 0.250(3) -0.074(2) 0.3668(19) 0.115(7) Uani 1 1 d . . .
C4 C 0.367(3) -0.305(2) 0.2872(17) 0.131(8) Uani 1 1 d . . .
C5 C 0.135(2) 0.240(2) -0.0976(15) 0.104(6) Uani 1 1 d . . .
C6 C 0.196(2) 0.131(2) -0.1365(15) 0.092(5) Uani 1 1 d . . .
C7 C 0.066(3) 0.369(3) -0.1454(18) 0.137(8) Uani 1 1 d . . .
C8 C 0.202(3) 0.136(2) -0.2338(19) 0.125(8) Uani 1 1 d . . .
N6 N 0.494(5) 0.290(4) 0.263(3) 0.151(18) Uiso 0.55(3) 1 d PD . .
N5 N 0.259(6) 0.273(4) 0.396(3) 0.146(14) Uiso 0.55(3) 1 d PD . .
C19 C 0.613(10) 0.445(7) 0.104(5) 0.19(3) Uiso 0.45(3) 1 d P . .
C14 C 0.296(8) 0.241(6) 0.466(4) 0.16(2) Uiso 0.45(3) 1 d PD . .
C18 C -0.067(10) 0.367(6) 0.425(4) 0.23(3) Uiso 0.55(3) 1 d PD . .
C9 C 0.317(4) 0.319(2) 0.3032(19) 0.142(8) Uiso 1 1 d D . .
N8 N 0.413(14) 0.33(4) 0.215(7) 2.0(8) Uiso 0.45(3) 1 d PD . .
N7 N 0.397(7) 0.252(5) 0.375(3) 0.17(2) Uiso 0.45(3) 1 d PD . .
C10 C 0.585(16) 0.268(9) 0.237(4) 0.205(15) Uiso 0.45(3) 1 d PDU . .
C11 C 0.571(5) 0.210(3) 0.338(3) 0.208(12) Uiso 1 1 d DU . .
C16 C 0.445(7) 0.201(6) 0.420(4) 0.20(2) Uiso 0.55(3) 1 d PD . .
C12 C 0.665(7) 0.294(7) 0.206(4) 0.23(4) Uiso 0.55(3) 1 d PD . .
C13 C 0.540(5) 0.359(4) 0.134(3) 0.234(15) Uiso 1 1 d D . .
C17 C 0.116(11) 0.330(10) 0.464(5) 0.28(5) Uiso 0.45(3) 1 d PD . .
C15 C 0.089(8) 0.271(6) 0.443(5) 0.20(3) Uiso 0.55(3) 1 d PD . .


_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 S3 2.152(6) . ?
Ni1 S2 2.158(5) . ?
Ni1 S4 2.159(6) . ?
Ni1 S1 2.168(6) . ?
S1 C1 1.740(18) . ?
S2 C2 1.723(19) . ?
S3 C5 1.72(2) . ?
S4 C6 1.69(2) . ?
N1 C3 1.15(2) . ?
N2 C4 1.12(2) . ?
N3 C7 1.12(3) . ?
N4 C8 1.14(3) . ?
C1 C2 1.37(2) . ?
C1 C3 1.45(3) . ?
C2 C4 1.41(2) . ?
C5 C6 1.35(2) . ?
C5 C7 1.44(3) . ?
C6 C8 1.45(3) . ?
N6 C9 1.29(3) . ?
N6 C12 1.37(4) . ?
N6 C11 1.40(3) . ?
N5 C9 1.39(3) . ?
N5 C17 1.42(5) . ?
N5 C16 1.46(4) . ?
C19 C13 1.17(7) . ?
C14 N7 1.41(4) . ?
C14 C15 1.56(4) . ?
C18 C17 1.50(5) . ?
C9 N7 1.33(4) . ?
C9 N8 1.36(5) . ?
N8 C10 1.35(5) . ?
N8 C13 1.40(5) . ?
N7 C11 1.28(4) . ?
C10 C11 1.51(4) . ?
C11 C16 1.38(4) . ?
C12 C13 1.50(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
S3 Ni1 S2 178.36(19) . . ?
S3 Ni1 S4 91.8(2) . . ?
S2 Ni1 S4 88.4(2) . . ?
S3 Ni1 S1 87.7(2) . . ?
S2 Ni1 S1 92.1(2) . . ?
S4 Ni1 S1 179.0(2) . . ?
C1 S1 Ni1 103.3(7) . . ?
C2 S2 Ni1 104.0(7) . . ?
C5 S3 Ni1 102.4(8) . . ?
C6 S4 Ni1 104.2(8) . . ?
C2 C1 C3 123.3(18) . . ?
C2 C1 S1 120.1(16) . . ?
C3 C1 S1 116.5(15) . . ?
C1 C2 C4 119.2(19) . . ?
C1 C2 S2 120.4(16) . . ?
C4 C2 S2 120.3(16) . . ?
N1 C3 C1 176(3) . . ?
N2 C4 C2 177(3) . . ?
C6 C5 C7 125(2) . . ?
C6 C5 S3 121.8(18) . . ?
C7 C5 S3 113.3(19) . . ?
C5 C6 C8 121(2) . . ?
C5 C6 S4 119.6(18) . . ?
C8 C6 S4 119.0(18) . . ?
N3 C7 C5 174(3) . . ?
N4 C8 C6 179(2) . . ?
C9 N6 C12 164(4) . . ?
C9 N6 C11 98(3) . . ?
C12 N6 C11 96(3) . . ?
C9 N5 C17 132(5) . . ?
C9 N5 C16 99(3) . . ?
C17 N5 C16 118(5) . . ?
N7 C14 C15 99(4) . . ?
N6 C9 N7 81(3) . . ?
N6 C9 N8 44(5) . . ?
N7 C9 N8 124(5) . . ?
N6 C9 N5 122(3) . . ?
N7 C9 N5 42(2) . . ?
N8 C9 N5 164(10) . . ?
C10 N8 C9 95(8) . . ?
C10 N8 C13 76(3) . . ?
C9 N8 C13 167(10) . . ?
C11 N7 C9 102(4) . . ?
C11 N7 C14 135(5) . . ?
C9 N7 C14 123(4) . . ?
N8 C10 C11 112(8) . . ?
N7 C11 C16 37(3) . . ?
N7 C11 N6 79(3) . . ?
C16 C11 N6 116(3) . . ?
N7 C11 C10 106(6) . . ?
C16 C11 C10 143(6) . . ?
N6 C11 C10 28(4) . . ?
C11 C16 N5 104(4) . . ?
N6 C12 C13 84(3) . . ?
C19 C13 N8 132(10) . . ?
C19 C13 C12 97(5) . . ?
N8 C13 C12 75(6) . . ?
N5 C17 C18 105(6) . . ?

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
S3 Ni1 S1 C1 179.4(6) . . . . ?
S2 Ni1 S1 C1 1.0(6) . . . . ?
S4 Ni1 S1 C1 -116(12) . . . . ?
S3 Ni1 S2 C2 -83(9) . . . . ?
S4 Ni1 S2 C2 178.6(5) . . . . ?
S1 Ni1 S2 C2 -0.4(5) . . . . ?
S2 Ni1 S3 C5 -96(9) . . . . ?
S4 Ni1 S3 C5 1.7(6) . . . . ?
S1 Ni1 S3 C5 -179.2(6) . . . . ?
S3 Ni1 S4 C6 -1.3(5) . . . . ?
S2 Ni1 S4 C6 177.1(5) . . . . ?
S1 Ni1 S4 C6 -66(12) . . . . ?
Ni1 S1 C1 C2 -1.7(14) . . . . ?
Ni1 S1 C1 C3 -178.1(12) . . . . ?
C3 C1 C2 C4 -3(3) . . . . ?
S1 C1 C2 C4 -179.2(14) . . . . ?
C3 C1 C2 S2 177.7(14) . . . . ?
S1 C1 C2 S2 2(2) . . . . ?
Ni1 S2 C2 C1 -0.5(14) . . . . ?
Ni1 S2 C2 C4 -179.8(14) . . . . ?
C2 C1 C3 N1 81(33) . . . . ?
S1 C1 C3 N1 -103(33) . . . . ?
C1 C2 C4 N2 157(47) . . . . ?
S2 C2 C4 N2 -24(49) . . . . ?
Ni1 S3 C5 C6 -2.1(15) . . . . ?
Ni1 S3 C5 C7 177.2(12) . . . . ?
C7 C5 C6 C8 2(3) . . . . ?
S3 C5 C6 C8 -178.4(12) . . . . ?
C7 C5 C6 S4 -177.9(14) . . . . ?
S3 C5 C6 S4 1(2) . . . . ?
Ni1 S4 C6 C5 0.3(14) . . . . ?
Ni1 S4 C6 C8 -180.0(12) . . . . ?
C6 C5 C7 N3 9(26) . . . . ?
S3 C5 C7 N3 -170(24) . . . . ?
C5 C6 C8 N4 -88(100) . . . . ?
S4 C6 C8 N4 92(100) . . . . ?
C12 N6 C9 N7 -145(16) . . . . ?
C11 N6 C9 N7 5(4) . . . . ?
C12 N6 C9 N8 40(32) . . . . ?
C11 N6 C9 N8 -169(28) . . . . ?
C12 N6 C9 N5 -149(15) . . . . ?
C11 N6 C9 N5 1(5) . . . . ?
C17 N5 C9 N6 145(7) . . . . ?
C16 N5 C9 N6 2(5) . . . . ?
C17 N5 C9 N7 138(9) . . . . ?
C16 N5 C9 N7 -4(5) . . . . ?
C17 N5 C9 N8 171(63) . . . . ?
C16 N5 C9 N8 28(63) . . . . ?
N6 C9 N8 C10 4(7) . . . . ?
N7 C9 N8 C10 -2(35) . . . . ?
N5 C9 N8 C10 -28(81) . . . . ?
N6 C9 N8 C13 -45(97) . . . . ?
N7 C9 N8 C13 -51(100) . . . . ?
N5 C9 N8 C13 -77(100) . . . . ?
N6 C9 N7 C11 -6(4) . . . . ?
N8 C9 N7 C11 -1(24) . . . . ?
N5 C9 N7 C11 168(7) . . . . ?
N6 C9 N7 C14 174(6) . . . . ?
N8 C9 N7 C14 178(24) . . . . ?
N5 C9 N7 C14 -12(4) . . . . ?
C15 C14 N7 C11 -158(7) . . . . ?
C15 C14 N7 C9 22(7) . . . . ?
C9 N8 C10 C11 4(30) . . . . ?
C13 N8 C10 C11 174(10) . . . . ?
C9 N7 C11 C16 -173(9) . . . . ?
C14 N7 C11 C16 8(6) . . . . ?
C9 N7 C11 N6 6(4) . . . . ?
C14 N7 C11 N6 -174(7) . . . . ?
C9 N7 C11 C10 4(7) . . . . ?
C14 N7 C11 C10 -176(7) . . . . ?
C9 N6 C11 N7 -6(4) . . . . ?
C12 N6 C11 N7 166(5) . . . . ?
C9 N6 C11 C16 -5(5) . . . . ?
C12 N6 C11 C16 167(5) . . . . ?
C9 N6 C11 C10 171(14) . . . . ?
C12 N6 C11 C10 -17(12) . . . . ?
N8 C10 C11 N7 -6(23) . . . . ?
N8 C10 C11 C16 -2(25) . . . . ?
N8 C10 C11 N6 -10(21) . . . . ?
N7 C11 C16 N5 8(5) . . . . ?
N6 C11 C16 N5 6(6) . . . . ?
C10 C11 C16 N5 3(11) . . . . ?
C9 N5 C16 C11 -5(5) . . . . ?
C17 N5 C16 C11 -153(7) . . . . ?
C9 N6 C12 C13 -39(18) . . . . ?
C11 N6 C12 C13 170(4) . . . . ?
C10 N8 C13 C19 -97(17) . . . . ?
C9 N8 C13 C19 -46(100) . . . . ?
C10 N8 C13 C12 -10(12) . . . . ?
C9 N8 C13 C12 40(100) . . . . ?
N6 C12 C13 C19 132(6) . . . . ?
N6 C12 C13 N8 1(19) . . . . ?
C9 N5 C17 C18 56(10) . . . . ?
C16 N5 C17 C18 -167(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.941
_diffrn_reflns_theta_full        27.58
_diffrn_measured_fraction_theta_full 0.941
_refine_diff_density_max         0.607
_refine_diff_density_min         -0.558
_refine_diff_density_rms         0.192
