# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_1-296K
_database_code_depnum_ccdc_archive 'CCDC 2042554'
loop_
_audit_author_name
_audit_author_address
'Zi-Yi Du'
;Jiangxi Normal University
China
;
_audit_update_record             
;
2020-11-05 deposited with the CCDC.	2021-05-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H48 N10 Ni S6'
_chemical_formula_weight         703.77

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'

_space_group_crystal_system      Orthorhombic
_space_group_IT_number           ?
_space_group_name_H-M_alt        Acam
_space_group_name_Hall           ?

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y, -z+1/2'
'-x+1/2, y, -z+1/2'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z+1'
'-x+1/2, y+1/2, -z+1'
'-x, -y, -z'
'x, y, -z'
'-x-1/2, y, z-1/2'
'x-1/2, -y, z-1/2'
'-x, -y+1/2, -z+1/2'
'x, y+1/2, -z+1/2'
'-x-1/2, y+1/2, z'
'x-1/2, -y+1/2, z'

_cell_length_a                   12.9430(7)
_cell_length_b                   15.0014(8)
_cell_length_c                   19.3631(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3759.6(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2400
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      21.99

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_F_000             1496
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    0.877
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6508
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10289
_diffrn_reflns_av_unetI/netI     0.0222
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.104
_diffrn_reflns_theta_max         27.349
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2198
_reflns_number_gt                1507
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0911P)²+4.6757P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0025(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2198
_refine_ls_number_parameters     141
_refine_ls_number_restraints     73
_refine_ls_R_factor_all          0.0816
_refine_ls_R_factor_gt           0.0569
_refine_ls_wR_factor_ref         0.1836
_refine_ls_wR_factor_gt          0.1624
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.077
_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_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 0.5000 0.5000 0.0554(3) Uani 1 4 d S T P . .
S1 S 0.86684(11) 0.53811(12) 0.5000 0.1239(9) Uani 1 2 d S T P . .
S2 S 0.63964(14) 0.34396(11) 0.30542(7) 0.1262(6) Uani 1 1 d . . . . .
N1 N 0.6534(3) 0.5482(3) 0.5000 0.0757(11) Uani 1 2 d S T P . .
N2 N 0.5447(3) 0.4124(2) 0.42238(16) 0.0752(8) Uani 1 1 d . . . . .
C1 C 0.7410(4) 0.5433(3) 0.5000 0.0699(13) Uani 1 2 d S T P . .
C2 C 0.5824(3) 0.3837(3) 0.3742(2) 0.0728(9) Uani 1 1 d . . . . .
N3 N 0.8671(4) 0.3154(5) 0.5145(4) 0.094(3) Uani 0.5 1 d D U P A -1
H3 H 0.8702 0.3802 0.5084 0.113 Uiso 0.5 1 d R U P A -1
C3 C 0.7599(4) 0.2917(5) 0.5010(10) 0.120(4) Uani 0.5 1 d D U P A -1
H3A H 0.7409 0.2418 0.5293 0.180 Uiso 0.5 1 d R U P A -1
H3B H 0.7514 0.2763 0.4532 0.180 Uiso 0.5 1 d R U P A -1
H3C H 0.7164 0.3417 0.5119 0.180 Uiso 0.5 1 d R U P A -1
C4 C 0.8991(14) 0.2976(16) 0.5849(5) 0.144(7) Uani 0.5 1 d D U P A -1
H4A H 0.8618 0.3365 0.6153 0.215 Uiso 0.5 1 d R U P A -1
H4B H 0.9718 0.3096 0.5885 0.215 Uiso 0.5 1 d R U P A -1
H4C H 0.8860 0.2367 0.5975 0.215 Uiso 0.5 1 d R U P A -1
C5 C 0.9383(7) 0.2791(7) 0.4631(5) 0.102(3) Uani 0.5 1 d D U P A -1
H5A H 0.9344 0.2147 0.4663 0.122 Uiso 0.5 1 d R U P A -1
H5B H 1.0075 0.2958 0.4774 0.122 Uiso 0.5 1 d R U P A -1
C6 C 0.9276(17) 0.3054(18) 0.3887(6) 0.146(6) Uani 0.5 1 d D U P A -1
H6A H 0.9856 0.2817 0.3638 0.219 Uiso 0.5 1 d R U P A -1
H6B H 0.9262 0.3690 0.3837 0.219 Uiso 0.5 1 d R U P A -1
H6C H 0.8649 0.2804 0.3705 0.219 Uiso 0.5 1 d R U P A -1
N4 N 0.7630(13) 0.0483(5) 0.2458(8) 0.124(4) Uani 0.5 1 d D U P B -1
H4 H 0.7639 -0.0150 0.2582 0.149 Uiso 0.5 1 d R U P B -1
C7 C 0.816(2) 0.0587(14) 0.1813(8) 0.227(11) Uani 0.5 1 d D U P B -1
H7A H 0.8621 0.1087 0.1812 0.340 Uiso 0.5 1 d R U P B -1
H7B H 0.7643 0.0667 0.1462 0.340 Uiso 0.5 1 d R U P B -1
H7C H 0.8539 0.0050 0.1723 0.340 Uiso 0.5 1 d R U P B -1
C8 C 0.8102(15) 0.0943(15) 0.3048(8) 0.153(6) Uani 0.5 1 d D U P B -1
H8A H 0.8832 0.0964 0.2961 0.230 Uiso 0.5 1 d R U P B -1
H8B H 0.7976 0.0635 0.3474 0.230 Uiso 0.5 1 d R U P B -1
H8C H 0.7836 0.1539 0.3078 0.230 Uiso 0.5 1 d R U P B -1
C9 C 0.6526(14) 0.0791(16) 0.2393(14) 0.209(10) Uani 0.5 1 d D U P B -1
H9A H 0.6227 0.0506 0.1990 0.251 Uiso 0.5 1 d R U P B -1
H9B H 0.6499 0.1429 0.2314 0.251 Uiso 0.5 1 d R U P B -1
C10 C 0.5868(13) 0.063(2) 0.3021(18) 0.323(19) Uani 0.5 1 d D U P B -1
H10A H 0.5162 0.0601 0.2871 0.485 Uiso 0.5 1 d R U P B -1
H10B H 0.5936 0.1097 0.3360 0.485 Uiso 0.5 1 d R U P B -1
H10C H 0.6069 0.0075 0.3220 0.485 Uiso 0.5 1 d R U P B -1


_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 N2 2.078(3) . ?
Ni1 N2 2.078(3) 9_666 ?
Ni1 N2 2.078(3) 10_556 ?
Ni1 N2 2.078(3) 2_665 ?
Ni1 N1 2.113(4) 9_666 ?
Ni1 N1 2.113(4) . ?
S1 C1 1.630(5) . ?
S2 C2 1.637(4) . ?
N1 C1 1.136(6) . ?
N2 C2 1.137(4) . ?
N3 C4 1.448(8) . ?
N3 C3 1.457(7) . ?
N3 C5 1.461(7) . ?
C5 C6 1.501(8) . ?
N4 C7 1.432(9) . ?
N4 C8 1.466(9) . ?
N4 C9 1.508(9) . ?
C9 C10 1.503(10) . ?

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
N2 Ni1 N2 180.0 . 9_666 ?
N2 Ni1 N2 92.63(18) . 10_556 ?
N2 Ni1 N2 87.37(18) 9_666 10_556 ?
N2 Ni1 N2 87.37(18) . 2_665 ?
N2 Ni1 N2 92.63(18) 9_666 2_665 ?
N2 Ni1 N2 180.00(12) 10_556 2_665 ?
N2 Ni1 N1 92.58(13) . 9_666 ?
N2 Ni1 N1 87.42(13) 9_666 9_666 ?
N2 Ni1 N1 92.58(13) 10_556 9_666 ?
N2 Ni1 N1 87.42(13) 2_665 9_666 ?
N2 Ni1 N1 87.42(13) . . ?
N2 Ni1 N1 92.58(13) 9_666 . ?
N2 Ni1 N1 87.42(13) 10_556 . ?
N2 Ni1 N1 92.58(13) 2_665 . ?
N1 Ni1 N1 180.0 9_666 . ?
C1 N1 Ni1 156.3(5) . . ?
C2 N2 Ni1 162.1(3) . . ?
N1 C1 S1 179.0(5) . . ?
N2 C2 S2 178.4(4) . . ?
C4 N3 C3 113.4(7) . . ?
C4 N3 C5 113.1(6) . . ?
C3 N3 C5 112.8(7) . . ?
N3 C5 C6 119.9(8) . . ?
C7 N4 C8 115.4(8) . . ?
C7 N4 C9 110.2(8) . . ?
C8 N4 C9 108.4(7) . . ?
C10 C9 N4 114.9(10) . . ?

_refine_diff_density_max         0.641
_refine_diff_density_min         -0.519
_refine_diff_density_rms         0.057

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_1-120K
_database_code_depnum_ccdc_archive 'CCDC 2042556'
loop_
_audit_author_name
_audit_author_address
'Zi-Yi Du'
;Jiangxi Normal University
China
;
_audit_update_record             
;
2020-11-05 deposited with the CCDC.	2021-05-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H48 N10 Ni S6'
_chemical_formula_weight         703.77

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.783(3)
_cell_length_b                   14.478(3)
_cell_length_c                   19.285(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.207(6)
_cell_angle_gamma                90
_cell_volume                     3569.0(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9088
_cell_measurement_theta_min      3.01
_cell_measurement_theta_max      27.48

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_F_000             1496
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.924
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            74343
_diffrn_reflns_av_unetI/netI     0.0308
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.993
_diffrn_reflns_theta_max         27.692
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8231
_reflns_number_gt                7049
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 Refined as a 2-component twin. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0159P)²+12.4200P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8231
_refine_ls_number_parameters     353
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0699
_refine_ls_R_factor_gt           0.0508
_refine_ls_wR_factor_ref         0.1150
_refine_ls_wR_factor_gt          0.1026
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.069
_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_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 0.48176(4) 0.75511(3) 0.24026(3) 0.02013(11) Uani 1 1 d . . . . .
S1 S 0.85241(8) 0.70734(7) 0.25882(8) 0.0298(2) Uani 1 1 d . . . . .
S2 S 0.11174(8) 0.80031(7) 0.24176(7) 0.0304(3) Uani 1 1 d . . . . .
S3 S 0.61723(11) 0.90651(8) 0.44010(7) 0.0344(3) Uani 1 1 d . . . . .
S4 S 0.66613(9) 0.91338(8) 0.05664(6) 0.0289(2) Uani 1 1 d . . . . .
S5 S 0.38723(11) 0.58829(9) 0.44695(7) 0.0361(3) Uani 1 1 d . . . . .
S6 S 0.33026(11) 0.58760(8) 0.05141(7) 0.0359(3) Uani 1 1 d . . . . .
N1 N 0.6355(3) 0.7051(2) 0.2425(2) 0.0247(8) Uani 1 1 d . . . . .
N2 N 0.3298(3) 0.8129(2) 0.2400(2) 0.0253(7) Uani 1 1 d . . . . .
N3 N 0.5213(3) 0.8461(2) 0.31967(19) 0.0272(8) Uani 1 1 d . . . . .
N4 N 0.5366(3) 0.8469(3) 0.1654(2) 0.0268(8) Uani 1 1 d . . . . .
N5 N 0.4330(3) 0.6636(3) 0.3159(2) 0.0275(8) Uani 1 1 d . . . . .
N6 N 0.4370(3) 0.6677(2) 0.16098(19) 0.0235(8) Uani 1 1 d . . . . .
N7 N 0.7812(3) 0.2033(3) 0.0050(2) 0.0300(9) Uani 1 1 d . . . . .
H7C H 0.7707 0.2709 0.0132 0.036 Uiso 1 1 calc R U . . .
N8 N 0.7291(3) 0.7076(3) -0.0091(2) 0.0277(8) Uani 1 1 d . . . . .
H8D H 0.7384 0.7735 0.0051 0.033 Uiso 1 1 calc R U . . .
N9 N -0.1274(3) 0.9336(2) 0.2461(2) 0.0267(8) Uani 1 1 d . . . . .
H9D H -0.1154 0.8658 0.2514 0.032 Uiso 1 1 calc R U . . .
N10 N 1.1204(3) 0.5167(2) 0.2395(2) 0.0269(7) Uani 1 1 d . . . . .
H10D H 1.1116 0.4481 0.2389 0.032 Uiso 1 1 calc R U . . .
C1 C 0.7250(3) 0.7075(2) 0.2492(2) 0.0218(9) Uani 1 1 d . . . . .
C2 C 0.2392(3) 0.8075(2) 0.2403(2) 0.0224(9) Uani 1 1 d . . . . .
C3 C 0.5603(3) 0.8699(3) 0.3700(2) 0.0233(9) Uani 1 1 d . . . . .
C4 C 0.5904(3) 0.8742(3) 0.1199(2) 0.0219(9) Uani 1 1 d . . . . .
C5 C 0.4126(3) 0.6319(3) 0.3704(2) 0.0218(9) Uani 1 1 d . . . . .
C6 C 0.3929(4) 0.6343(3) 0.1153(2) 0.0232(9) Uani 1 1 d . . . . .
C7 C 0.6794(5) 0.1636(3) -0.0169(3) 0.0457(15) Uani 1 1 d . . . . .
H7A H 0.6874 0.0960 -0.0227 0.055 Uiso 1 1 calc R U . . .
H7B H 0.6596 0.1899 -0.0625 0.055 Uiso 1 1 calc R U . . .
C8 C 0.5925(5) 0.1817(4) 0.0338(4) 0.0530(16) Uani 1 1 d . . . . .
H8A H 0.5276 0.1538 0.0165 0.080 Uiso 1 1 calc R U . . .
H8B H 0.6105 0.1546 0.0788 0.080 Uiso 1 1 calc R U . . .
H8C H 0.5827 0.2485 0.0390 0.080 Uiso 1 1 calc R U . . .
C9 C 0.8633(6) 0.1927(4) -0.0509(3) 0.065(2) Uani 1 1 d . . . . .
H9A H 0.8378 0.2206 -0.0941 0.097 Uiso 1 1 calc R U . . .
H9B H 0.9279 0.2237 -0.0363 0.097 Uiso 1 1 calc R U . . .
H9C H 0.8773 0.1269 -0.0585 0.097 Uiso 1 1 calc R U . . .
C10 C 0.8181(4) 0.1617(4) 0.0705(3) 0.0395(12) Uani 1 1 d . . . . .
H10A H 0.8853 0.1892 0.0837 0.059 Uiso 1 1 calc R U . . .
H10B H 0.7667 0.1734 0.1071 0.059 Uiso 1 1 calc R U . . .
H10C H 0.8266 0.0950 0.0643 0.059 Uiso 1 1 calc R U . . .
C11 C 0.8332(4) 0.6623(3) -0.0046(3) 0.0354(11) Uani 1 1 d . . . . .
H11A H 0.8811 0.6908 -0.0387 0.042 Uiso 1 1 calc R U . . .
H11B H 0.8261 0.5960 -0.0162 0.042 Uiso 1 1 calc R U . . .
C12 C 0.8782(5) 0.6719(4) 0.0663(3) 0.0476(14) Uani 1 1 d . . . . .
H12A H 0.9467 0.6416 0.0680 0.071 Uiso 1 1 calc R U . . .
H12B H 0.8863 0.7375 0.0775 0.071 Uiso 1 1 calc R U . . .
H12C H 0.8313 0.6429 0.0999 0.071 Uiso 1 1 calc R U . . .
C13 C 0.6479(4) 0.6658(4) 0.0379(3) 0.0409(13) Uani 1 1 d . . . . .
H13A H 0.6735 0.6670 0.0859 0.061 Uiso 1 1 calc R U . . .
H13B H 0.5830 0.7015 0.0345 0.061 Uiso 1 1 calc R U . . .
H13C H 0.6346 0.6018 0.0239 0.061 Uiso 1 1 calc R U . . .
C14 C 0.6938(4) 0.7073(4) -0.0821(3) 0.0396(12) Uani 1 1 d . . . . .
H14A H 0.6251 0.7371 -0.0855 0.059 Uiso 1 1 calc R U . . .
H14B H 0.7442 0.7411 -0.1106 0.059 Uiso 1 1 calc R U . . .
H14C H 0.6886 0.6434 -0.0986 0.059 Uiso 1 1 calc R U . . .
C15 C -0.0619(4) 0.9809(3) 0.2982(2) 0.0300(10) Uani 1 1 d . . . . .
H15A H -0.0829 1.0466 0.3010 0.036 Uiso 1 1 calc R U . . .
H15B H 0.0121 0.9786 0.2835 0.036 Uiso 1 1 calc R U . . .
C16 C -0.0716(4) 0.9376(3) 0.3686(3) 0.0375(12) Uani 1 1 d . . . . .
H16A H -0.0271 0.9709 0.4016 0.056 Uiso 1 1 calc R U . . .
H16B H -0.1446 0.9408 0.3838 0.056 Uiso 1 1 calc R U . . .
H16C H -0.0496 0.8729 0.3662 0.056 Uiso 1 1 calc R U . . .
C17 C -0.0944(4) 0.9598(4) 0.1740(3) 0.0376(12) Uani 1 1 d . . . . .
H17A H -0.1387 0.9278 0.1401 0.056 Uiso 1 1 calc R U . . .
H17B H -0.1016 1.0267 0.1679 0.056 Uiso 1 1 calc R U . . .
H17C H -0.0212 0.9420 0.1670 0.056 Uiso 1 1 calc R U . . .
C18 C -0.2408(3) 0.9510(3) 0.2579(3) 0.0345(11) Uani 1 1 d . . . . .
H18A H -0.2820 0.9187 0.2225 0.052 Uiso 1 1 calc R U . . .
H18B H -0.2603 0.9282 0.3040 0.052 Uiso 1 1 calc R U . . .
H18C H -0.2547 1.0175 0.2552 0.052 Uiso 1 1 calc R U . . .
C19 C 1.0660(4) 0.5536(3) 0.3032(3) 0.0325(11) Uani 1 1 d . . . . .
H19A H 1.0672 0.6219 0.3021 0.039 Uiso 1 1 calc R U . . .
H19B H 0.9919 0.5336 0.3025 0.039 Uiso 1 1 calc R U . . .
C20 C 1.1159(4) 0.5212(3) 0.3689(3) 0.0374(11) Uani 1 1 d . . . . .
H20A H 1.0781 0.5467 0.4086 0.056 Uiso 1 1 calc R U . . .
H20B H 1.1136 0.4535 0.3707 0.056 Uiso 1 1 calc R U . . .
H20C H 1.1889 0.5419 0.3703 0.056 Uiso 1 1 calc R U . . .
C21 C 1.2345(4) 0.5372(3) 0.2385(3) 0.0396(12) Uani 1 1 d . . . . .
H21A H 1.2674 0.5125 0.2805 0.059 Uiso 1 1 calc R U . . .
H21B H 1.2662 0.5085 0.1976 0.059 Uiso 1 1 calc R U . . .
H21C H 1.2451 0.6042 0.2366 0.059 Uiso 1 1 calc R U . . .
C22 C 1.0718(4) 0.5541(4) 0.1761(3) 0.0391(13) Uani 1 1 d . . . . .
H22A H 0.9967 0.5408 0.1765 0.059 Uiso 1 1 calc R U . . .
H22B H 1.0827 0.6210 0.1744 0.059 Uiso 1 1 calc R U . . .
H22C H 1.1038 0.5253 0.1354 0.059 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 N6 2.064(4) . ?
Ni1 N5 2.070(4) . ?
Ni1 N3 2.081(4) . ?
Ni1 N4 2.086(4) . ?
Ni1 N1 2.094(3) . ?
Ni1 N2 2.115(3) . ?
S1 C1 1.638(4) . ?
S2 C2 1.632(4) . ?
S3 C3 1.623(5) . ?
S4 C4 1.661(5) . ?
S5 C5 1.639(5) . ?
S6 C6 1.616(4) . ?
N1 C1 1.152(5) . ?
N2 C2 1.161(5) . ?
N3 C3 1.143(6) . ?
N4 C4 1.183(6) . ?
N5 C5 1.176(6) . ?
N6 C6 1.150(5) . ?
N7 C10 1.476(6) . ?
N7 C7 1.483(7) . ?
N7 C9 1.515(7) . ?
N8 C14 1.476(6) . ?
N8 C11 1.485(6) . ?
N8 C13 1.507(6) . ?
N9 C15 1.475(5) . ?
N9 C18 1.489(5) . ?
N9 C17 1.503(6) . ?
N10 C22 1.472(6) . ?
N10 C21 1.489(6) . ?
N10 C19 1.513(6) . ?
C7 C8 1.505(9) . ?
C11 C12 1.487(7) . ?
C15 C16 1.499(7) . ?
C19 C20 1.491(7) . ?

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
N6 Ni1 N5 92.64(14) . . ?
N6 Ni1 N3 177.69(16) . . ?
N5 Ni1 N3 87.66(15) . . ?
N6 Ni1 N4 88.35(14) . . ?
N5 Ni1 N4 177.85(16) . . ?
N3 Ni1 N4 91.42(14) . . ?
N6 Ni1 N1 93.50(14) . . ?
N5 Ni1 N1 92.82(15) . . ?
N3 Ni1 N1 88.77(15) . . ?
N4 Ni1 N1 85.21(15) . . ?
N6 Ni1 N2 89.32(14) . . ?
N5 Ni1 N2 88.63(15) . . ?
N3 Ni1 N2 88.40(15) . . ?
N4 Ni1 N2 93.29(15) . . ?
N1 Ni1 N2 176.77(13) . . ?
C1 N1 Ni1 157.5(3) . . ?
C2 N2 Ni1 152.9(3) . . ?
C3 N3 Ni1 157.0(4) . . ?
C4 N4 Ni1 157.4(3) . . ?
C5 N5 Ni1 161.4(4) . . ?
C6 N6 Ni1 163.4(4) . . ?
C10 N7 C7 111.2(4) . . ?
C10 N7 C9 110.4(5) . . ?
C7 N7 C9 111.6(5) . . ?
C14 N8 C11 109.0(4) . . ?
C14 N8 C13 111.3(4) . . ?
C11 N8 C13 113.9(4) . . ?
C15 N9 C18 111.6(4) . . ?
C15 N9 C17 110.7(4) . . ?
C18 N9 C17 112.1(4) . . ?
C22 N10 C21 109.0(4) . . ?
C22 N10 C19 110.5(3) . . ?
C21 N10 C19 113.2(4) . . ?
N1 C1 S1 178.3(3) . . ?
N2 C2 S2 179.2(5) . . ?
N3 C3 S3 178.2(4) . . ?
N4 C4 S4 179.4(4) . . ?
N5 C5 S5 178.5(4) . . ?
N6 C6 S6 179.6(5) . . ?
N7 C7 C8 113.4(4) . . ?
N8 C11 C12 110.9(4) . . ?
N9 C15 C16 112.0(4) . . ?
C20 C19 N10 112.4(4) . . ?

_refine_diff_density_max         0.868
_refine_diff_density_min         -0.784
_refine_diff_density_rms         0.120

####################################################################### 
# 
# 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_1-180K
_database_code_depnum_ccdc_archive 'CCDC 2042557'
loop_
_audit_author_name
_audit_author_address
'Zi-Yi Du'
;Jiangxi Normal University
China
;
_audit_update_record             
;
2020-11-05 deposited with the CCDC.	2021-05-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H48 N10 Ni S6'
_chemical_formula_weight         703.77

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'

_space_group_crystal_system      Orthorhombic
_space_group_IT_number           ?
_space_group_name_H-M_alt        Pbnm
_space_group_name_Hall           ?

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+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                   12.8756(3)
_cell_length_b                   14.5845(3)
_cell_length_c                   19.1455(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3595.22(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    22229
_cell_measurement_theta_min      1.9020
_cell_measurement_theta_max      32.1930

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_F_000             1496
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.917
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            39200
_diffrn_reflns_av_unetI/netI     0.0384
_diffrn_reflns_av_R_equivalents  0.0681
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.906
_diffrn_reflns_theta_max         32.346
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.875
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.875
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.875
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5770
_reflns_number_gt                5060
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0587P)²+3.5288P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5770
_refine_ls_number_parameters     269
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0484
_refine_ls_wR_factor_ref         0.1309
_refine_ls_wR_factor_gt          0.1280
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.131
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.47393(2) 0.24370(2) 0.2500 0.02274(9) Uani 1 2 d S T P . .
S1 S 0.84384(5) 0.28522(5) 0.2500 0.0504(2) Uani 1 2 d S T P . .
S2 S 0.36965(8) 0.40882(5) 0.45544(4) 0.0709(3) Uani 1 1 d . . . . .
S3 S 0.64196(6) 0.09094(4) 0.43969(3) 0.04711(16) Uani 1 1 d . . . . .
S4 S 0.10701(6) 0.19970(6) 0.2500 0.0539(3) Uani 1 2 d S T P . .
N1 N 0.62693(17) 0.29013(15) 0.2500 0.0297(4) Uani 1 2 d S T P . .
N2 N 0.43051(13) 0.33255(11) 0.32868(9) 0.0329(3) Uani 1 1 d . . . . .
N3 N 0.51932(14) 0.15120(12) 0.32784(10) 0.0367(4) Uani 1 1 d . . . . .
N4 N 0.32262(18) 0.18882(17) 0.2500 0.0350(5) Uani 1 2 d S T P . .
C1 C 0.71647(19) 0.28652(15) 0.2500 0.0262(4) Uani 1 2 d S T P . .
C2 C 0.40537(15) 0.36462(13) 0.38072(11) 0.0322(4) Uani 1 1 d . . . . .
C3 C 0.56961(16) 0.12674(12) 0.37439(10) 0.0321(4) Uani 1 1 d . . . . .
C4 C 0.2332(2) 0.19312(17) 0.2500 0.0325(5) Uani 1 2 d S T P . .
N5 N 0.23645(16) 0.20434(13) 0.50023(10) 0.0439(4) Uani 1 1 d D . . . .
H5 H 0.2481 0.2702 0.5124 0.053 Uiso 1 1 calc R U . . .
C5 C 0.1831(4) 0.2016(3) 0.43054(19) 0.0820(11) Uani 1 1 d D . . . .
H5A H 0.1760 0.1377 0.4153 0.123 Uiso 1 1 calc R U . . .
H5B H 0.2244 0.2357 0.3963 0.123 Uiso 1 1 calc R U . . .
H5C H 0.1141 0.2295 0.4346 0.123 Uiso 1 1 calc R U . . .
C6 C 0.1739(3) 0.1637(2) 0.5563(2) 0.0838(12) Uani 1 1 d D . . . .
H6A H 0.1021 0.1854 0.5526 0.126 Uiso 1 1 calc R U . . .
H6B H 0.2026 0.1817 0.6017 0.126 Uiso 1 1 calc R U . . .
H6C H 0.1753 0.0967 0.5521 0.126 Uiso 1 1 calc R U . . .
C7 C 0.3397(2) 0.1608(2) 0.49220(17) 0.0638(8) Uani 1 1 d D . . . .
H7A H 0.3745 0.1859 0.4502 0.077 Uiso 1 1 calc R U . . .
H7B H 0.3308 0.0940 0.4853 0.077 Uiso 1 1 calc R U . . .
C8 C 0.4066(3) 0.1774(3) 0.5550(3) 0.0960(14) Uani 1 1 d D . . . .
H8A H 0.4739 0.1473 0.5485 0.144 Uiso 1 1 calc R U . . .
H8B H 0.3725 0.1522 0.5966 0.144 Uiso 1 1 calc R U . . .
H8C H 0.4171 0.2434 0.5612 0.144 Uiso 1 1 calc R U . . .
N6 N 0.13090(19) -0.06188(16) 0.7500 0.0494(8) Uani 1 2 d DS T P . .
H6 H 0.1212 -0.1293 0.7430 0.059 Uiso 0.5 1 calc R U P A .
C9 C 0.0998(4) -0.0365(4) 0.8302(3) 0.0447(10) Uani 0.5 1 d D . P A -1
H9A H 0.1021 0.0302 0.8364 0.067 Uiso 0.5 1 calc R U P A -1
H9B H 0.1490 -0.0656 0.8623 0.067 Uiso 0.5 1 calc R U P A -1
H9C H 0.0295 -0.0588 0.8400 0.067 Uiso 0.5 1 calc R U P A -1
C10 C 0.2428(2) -0.0416(2) 0.7500 0.0373(6) Uani 1 2 d DS T P A .
H10A H 0.2774 -0.0792 0.7145 0.056 Uiso 0.5 1 calc R U P B -1
H10B H 0.2719 -0.0556 0.7961 0.056 Uiso 0.5 1 calc R U P B -1
H10C H 0.2535 0.0234 0.7394 0.056 Uiso 0.5 1 calc R U P B -1
C11 C 0.0599(3) -0.0152(2) 0.7078(2) 0.0324(8) Uani 0.5 1 d D . P A -1
H11A H 0.0769 0.0509 0.7052 0.039 Uiso 0.5 1 calc R U P A -1
H11B H -0.0117 -0.0223 0.7257 0.039 Uiso 0.5 1 calc R U P A -1
C12 C 0.0716(4) -0.0594(3) 0.6388(3) 0.0409(9) Uani 0.5 1 d D . P A -1
H12A H 0.1431 -0.0519 0.6224 0.061 Uiso 0.5 1 calc R U P A -1
H12B H 0.0238 -0.0308 0.6055 0.061 Uiso 0.5 1 calc R U P A -1
H12C H 0.0554 -0.1249 0.6429 0.061 Uiso 0.5 1 calc R U P A -1
N7 N 0.3777(2) -0.0122(2) 0.26593(17) 0.0339(10) Uani 0.5 1 d D . P . .
H7 H 0.3851 0.0498 0.2676 0.041 Uiso 0.5 1 d R U P C .
C13 C 0.4266(11) -0.0566(9) 0.3283(6) 0.051(4) Uani 0.243(5) 1 d D . P C -1
H13A H 0.4139 -0.1214 0.3267 0.076 Uiso 0.243(5) 1 d R U P C -1
H13B H 0.3968 -0.0315 0.3701 0.076 Uiso 0.243(5) 1 d R U P C -1
H13C H 0.5001 -0.0455 0.3280 0.076 Uiso 0.243(5) 1 d R U P C -1
C14 C 0.2631(7) -0.0381(7) 0.2639(7) 0.043(5) Uani 0.243(5) 1 d D . P C -1
H14A H 0.2285 -0.0029 0.2286 0.064 Uiso 0.243(5) 1 d R U P C -1
H14B H 0.2320 -0.0258 0.3085 0.064 Uiso 0.243(5) 1 d R U P C -1
H14C H 0.2566 -0.1022 0.2534 0.064 Uiso 0.243(5) 1 d R U P C -1
C15 C 0.4298(9) -0.0524(9) 0.2014(5) 0.039(3) Uani 0.243(5) 1 d D . P C -1
H15A H 0.5031 -0.0371 0.2019 0.047 Uiso 0.243(5) 1 d R U P C -1
H15B H 0.4236 -0.1186 0.2029 0.047 Uiso 0.243(5) 1 d R U P C -1
C16 C 0.3818(17) -0.0175(13) 0.1366(6) 0.054(4) Uani 0.243(5) 1 d D . P C -1
H16A H 0.4109 -0.0496 0.0974 0.081 Uiso 0.243(5) 1 d R U P C -1
H16B H 0.3959 0.0469 0.1320 0.081 Uiso 0.243(5) 1 d R U P C -1
H16C H 0.3081 -0.0272 0.1379 0.081 Uiso 0.243(5) 1 d R U P C -1
C13A C 0.4809(6) -0.0545(5) 0.2663(4) 0.036(3) Uani 0.257(5) 1 d D . P C -2
H13D H 0.5159 -0.0415 0.2231 0.053 Uiso 0.257(5) 1 d R U P C -2
H13E H 0.4736 -0.1196 0.2717 0.053 Uiso 0.257(5) 1 d R U P C -2
H13F H 0.5208 -0.0303 0.3045 0.053 Uiso 0.257(5) 1 d R U P C -2
C14A C 0.3265(10) -0.0114(9) 0.3373(7) 0.053(3) Uani 0.257(5) 1 d D . P C -2
H14D H 0.3648 0.0279 0.3681 0.080 Uiso 0.257(5) 1 d R U P C -2
H14E H 0.3257 -0.0726 0.3559 0.080 Uiso 0.257(5) 1 d R U P C -2
H14F H 0.2566 0.0107 0.3329 0.080 Uiso 0.257(5) 1 d R U P C -2
C15A C 0.3054(7) -0.0411(6) 0.2107(5) 0.038(2) Uani 0.257(5) 1 d D . P C -2
H15C H 0.2806 -0.1024 0.2213 0.046 Uiso 0.257(5) 1 d R U P C -2
H15D H 0.2459 -0.0003 0.2102 0.046 Uiso 0.257(5) 1 d R U P C -2
C16A C 0.3546(19) -0.0418(16) 0.1412(7) 0.069(6) Uani 0.257(5) 1 d D . P C -2
H16D H 0.3023 -0.0514 0.1062 0.103 Uiso 0.257(5) 1 d R U P C -2
H16E H 0.4050 -0.0902 0.1387 0.103 Uiso 0.257(5) 1 d R U P C -2
H16F H 0.3882 0.0160 0.1333 0.103 Uiso 0.257(5) 1 d R U P C -2


_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 N2 2.0642(16) . ?
Ni1 N2 2.0642(16) 6_556 ?
Ni1 N1 2.083(2) . ?
Ni1 N3 2.0934(17) . ?
Ni1 N3 2.0934(17) 6_556 ?
Ni1 N4 2.106(2) . ?
S1 C1 1.640(3) . ?
S2 C2 1.635(2) . ?
S3 C3 1.644(2) . ?
S4 C4 1.628(3) . ?
N1 C1 1.154(3) . ?
N2 C2 1.147(3) . ?
N3 C3 1.158(3) . ?
N4 C4 1.153(4) . ?
N5 C6 1.467(3) . ?
N5 C7 1.481(3) . ?
N5 C5 1.501(4) . ?
C7 C8 1.499(5) . ?
N6 C11 1.397(4) . ?
N6 C10 1.470(3) . ?
N6 C9 1.629(5) . ?
C11 C12 1.477(6) . ?
N7 N7 0.610(6) 6_556 ?
N7 C13A 1.465(8) . ?
N7 C15A 1.470(8) . ?
N7 C13 1.496(10) . ?
N7 C14A 1.516(13) . ?
N7 C15 1.522(9) . ?
N7 C14 1.524(10) . ?
C15 C16 1.478(14) . ?
C15A C16A 1.474(15) . ?

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
N2 Ni1 N2 93.73(10) . 6_556 ?
N2 Ni1 N1 92.98(6) . . ?
N2 Ni1 N1 92.98(6) 6_556 . ?
N2 Ni1 N3 87.74(7) . . ?
N2 Ni1 N3 178.52(7) 6_556 . ?
N1 Ni1 N3 86.87(7) . . ?
N2 Ni1 N3 178.52(7) . 6_556 ?
N2 Ni1 N3 87.74(7) 6_556 6_556 ?
N1 Ni1 N3 86.88(7) . 6_556 ?
N3 Ni1 N3 90.78(10) . 6_556 ?
N2 Ni1 N4 89.31(7) . . ?
N2 Ni1 N4 89.32(7) 6_556 . ?
N1 Ni1 N4 176.64(9) . . ?
N3 Ni1 N4 90.77(7) . . ?
N3 Ni1 N4 90.76(7) 6_556 . ?
C1 N1 Ni1 158.4(2) . . ?
C2 N2 Ni1 165.04(16) . . ?
C3 N3 Ni1 154.50(17) . . ?
C4 N4 Ni1 154.6(2) . . ?
N1 C1 S1 178.1(2) . . ?
N2 C2 S2 179.14(19) . . ?
N3 C3 S3 179.1(2) . . ?
N4 C4 S4 179.7(3) . . ?
C6 N5 C7 113.3(2) . . ?
C6 N5 C5 112.9(3) . . ?
C7 N5 C5 107.9(2) . . ?
N5 C7 C8 111.3(3) . . ?
C11 N6 C10 122.9(2) . . ?
C11 N6 C9 105.9(3) . . ?
C10 N6 C9 101.3(2) . . ?
N6 C11 C12 103.8(3) . . ?
N7 N7 C13A 90.3(3) 6_556 . ?
N7 N7 C15A 44.0(4) 6_556 . ?
C13A N7 C15A 117.2(5) . . ?
N7 N7 C13 142.9(5) 6_556 . ?
N7 N7 C14A 154.3(5) 6_556 . ?
C13A N7 C14A 113.1(6) . . ?
C15A N7 C14A 112.0(6) . . ?
N7 N7 C15 35.8(4) 6_556 . ?
C13 N7 C15 107.2(6) . . ?
N7 N7 C14 88.6(5) 6_556 . ?
C13 N7 C14 108.7(6) . . ?
C15 N7 C14 108.1(6) . . ?
C16 C15 N7 111.4(10) . . ?
N7 C15A C16A 112.3(10) . . ?

_refine_diff_density_max         1.388
_refine_diff_density_min         -0.984
_refine_diff_density_rms         0.071

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_393K
_database_code_depnum_ccdc_archive 'CCDC 2042555'
loop_
_audit_author_name
_audit_author_address
'Zi-Yi Du'
;Jiangxi Normal University
China
;
_audit_update_record             
;
2020-11-05 deposited with the CCDC.	2021-05-22 downloaded from the CCDC.
;
_audit_creation_date             2020-10-15
_audit_creation_method           'Materials Studio'
_symmetry_space_group_name_H-M   P4/MNC
_symmetry_Int_Tables_number      128
_symmetry_cell_setting           tetragonal
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-y,x,z
y,-x,z
-x+1/2,y+1/2,-z+1/2
x+1/2,-y+1/2,-z+1/2
y+1/2,x+1/2,-z+1/2
-y+1/2,-x+1/2,-z+1/2
-x,-y,-z
x,y,-z
y,-x,-z
-y,x,-z
x+1/2,-y+1/2,z+1/2
-x+1/2,y+1/2,z+1/2
-y+1/2,-x+1/2,z+1/2
y+1/2,x+1/2,z+1/2
_cell_length_a                   12.5720
_cell_length_b                   12.5720
_cell_length_c                   12.5193
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
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
S1 S 0.13280 0.60788 0.44208 0.22613 Uiso 0.25
N1 N 0.34041 0.53980 0.47620 0.22613 Uiso 0.25
C1 C 0.25529 0.56629 0.46249 0.22613 Uiso 0.25
S2 S 0.38365 0.13536 0.55914 0.22613 Uiso 0.25
N2 N 0.45661 0.34166 0.52640 0.22613 Uiso 0.25
C2 C 0.42814 0.25710 0.53996 0.22613 Uiso 0.25
S3 S 0.53790 0.42705 0.11971 0.22613 Uiso 0.25
N3 N 0.51647 0.46831 0.33477 0.22613 Uiso 0.25
C3 C 0.52516 0.45157 0.24751 0.22613 Uiso 0.25
N4 N 0.22185 0.81455 0.73841 0.22613 Uiso 0.50
H4A H 0.15975 0.85475 0.76773 0.22613 Uiso 0.50
H5A H 0.31373 0.85531 0.61346 0.22613 Uiso 0.50
H5B H 0.33341 0.92628 0.71666 0.22613 Uiso 0.50
H5C H 0.23050 0.94553 0.64785 0.22613 Uiso 0.50
C4 C 0.17999 0.72569 0.67555 0.22613 Uiso 0.50
H4B H 0.12583 0.75305 0.62856 0.22613 Uiso 0.50
H4C H 0.14892 0.67511 0.72438 0.22613 Uiso 0.50
H4D H 0.23546 0.69029 0.63342 0.22613 Uiso 0.50
C6 C 0.28160 0.77936 0.83263 0.22613 Uiso 0.50
H6A H 0.28941 0.70138 0.82667 0.22613 Uiso 0.50
H6B H 0.23672 0.79225 0.89463 0.22613 Uiso 0.50
C7 C 0.38891 0.82941 0.85711 0.22613 Uiso 0.50
H7A H 0.41177 0.80373 0.92598 0.22613 Uiso 0.50
H7B H 0.38548 0.90715 0.85866 0.22613 Uiso 0.50
H7C H 0.43896 0.80712 0.80330 0.22613 Uiso 0.50
C5 C 0.28069 0.89274 0.67482 0.22613 Uiso 0.50
Ni1 Ni 0.50000 0.50000 0.50000 0.22613 Uiso 1.00
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_ccdc_geom_bond_type
S1 C1 1.646 . S
N1 Ni1 2.089 . S
N1 C1 1.134 . S
S2 C2 1.647 . S
N2 Ni1 2.090 . S
N2 C2 1.134 . S
S3 C3 1.637 . S
N3 Ni1 2.117 . S
N3 C3 1.118 . S
N4 C4 1.464 . S
N4 C5 1.465 . S
N4 C6 1.467 . S
N4 H4A 1.000 . S
H5A C5 0.992 . S
H5B C5 0.944 . S
H5C C5 0.976 . S
C4 H4B 0.963 . S
C4 H4C 0.965 . S
C4 H4D 0.981 . S
C6 C7 1.520 . S
C6 H6A 0.988 . S
C6 H6B 0.973 . S
C7 H7A 0.964 . S
C7 H7B 0.979 . S
C7 H7C 0.963 . S
Ni1 N1 2.089 2_665 S
Ni1 N1 2.089 3_655 S
Ni1 N1 2.089 4_565 S
Ni1 N1 2.089 9_666 S
Ni1 N1 2.089 10_556 S
Ni1 N1 2.089 11_566 S
Ni1 N1 2.089 12_656 S
Ni1 N2 2.090 2_665 S
Ni1 N2 2.090 3_655 S
Ni1 N2 2.090 4_565 S
Ni1 N2 2.090 9_666 S
Ni1 N2 2.090 10_556 S
Ni1 N2 2.090 11_566 S
Ni1 N2 2.090 12_656 S
Ni1 N3 2.117 2_665 S
Ni1 N3 2.117 3_655 S
Ni1 N3 2.117 4_565 S
Ni1 N3 2.117 9_666 S
Ni1 N3 2.117 10_556 S
Ni1 N3 2.117 11_566 S
Ni1 N3 2.117 12_656 S
