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

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 2076766'
loop_
_audit_author_name
_audit_author_address
qianyin
;njtech university
China
;
_audit_update_record             
;
2021-04-12 deposited with the CCDC.	2022-04-26 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            'C24 H40 N6 Ni S4'
_chemical_formula_weight         599.57

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

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

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

_cell_length_a                   7.5511(4)
_cell_length_b                   8.7000(4)
_cell_length_c                   12.6118(7)
_cell_angle_alpha                86.360(2)
_cell_angle_beta                 75.717(2)
_cell_angle_gamma                75.416(2)
_cell_volume                     777.05(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    12293
_cell_measurement_theta_min      0.6745
_cell_measurement_theta_max      0.7456

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_F_000             318
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    0.916
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12287
_diffrn_reflns_av_unetI/netI     0.0512
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.419
_diffrn_reflns_theta_max         27.562
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             3559
_reflns_number_gt                2379
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0370P)²+0.1726P] 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         3559
_refine_ls_number_parameters     164
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0829
_refine_ls_R_factor_gt           0.0426
_refine_ls_wR_factor_ref         0.0920
_refine_ls_wR_factor_gt          0.0812
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.003
_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 1.0000 1.0000 1.0000 0.04608(15) Uani 1 2 d S . P . .
S1 S 0.94955(9) 0.83597(7) 0.89429(5) 0.05401(18) Uani 1 1 d . . . . .
S2 S 0.71735(9) 1.01525(8) 1.09872(5) 0.0610(2) Uani 1 1 d . . . . .
N3 N 0.7370(2) 0.3049(2) 0.73260(14) 0.0467(5) Uani 1 1 d . . . . .
C9 C 0.6312(3) 0.3666(3) 0.6457(2) 0.0632(7) Uani 1 1 d . . . . .
H9A H 0.7170 0.4011 0.5836 0.076 Uiso 1 1 calc R U . . .
H9B H 0.5320 0.4593 0.6743 0.076 Uiso 1 1 calc R U . . .
C7 C 0.9000(3) 0.1635(3) 0.6919(2) 0.0637(7) Uani 1 1 d . . . . .
H7A H 0.9635 0.1275 0.7503 0.076 Uiso 1 1 calc R U . . .
H7B H 0.8496 0.0778 0.6757 0.076 Uiso 1 1 calc R U . . .
C10 C 0.5438(4) 0.2507(4) 0.6055(2) 0.0870(9) Uani 1 1 d . . . . .
H10A H 0.6407 0.1596 0.5746 0.131 Uiso 1 1 calc R U . . .
H10B H 0.4799 0.3009 0.5507 0.131 Uiso 1 1 calc R U . . .
H10C H 0.4553 0.2179 0.6656 0.131 Uiso 1 1 calc R U . . .
C5 C 0.8074(4) 0.4404(3) 0.7631(2) 0.0630(7) Uani 1 1 d . . . . .
H5A H 0.8862 0.4751 0.6978 0.076 Uiso 1 1 calc R U . . .
H5B H 0.6998 0.5287 0.7885 0.076 Uiso 1 1 calc R U . . .
C11 C 0.6116(3) 0.2470(3) 0.83174(19) 0.0613(7) Uani 1 1 d . . . . .
H11A H 0.6853 0.2076 0.8852 0.074 Uiso 1 1 calc R U . . .
H11B H 0.5724 0.1584 0.8098 0.074 Uiso 1 1 calc R U . . .
C6 C 0.9179(4) 0.4019(3) 0.8498(2) 0.0783(8) Uani 1 1 d . . . . .
H6A H 0.8421 0.3664 0.9149 0.117 Uiso 1 1 calc R U . . .
H6B H 0.9524 0.4952 0.8660 0.117 Uiso 1 1 calc R U . . .
H6C H 1.0298 0.3196 0.8238 0.117 Uiso 1 1 calc R U . . .
C12 C 0.4375(4) 0.3704(4) 0.8862(2) 0.0855(9) Uani 1 1 d . . . . .
H12A H 0.4736 0.4618 0.9043 0.128 Uiso 1 1 calc R U . . .
H12B H 0.3729 0.3266 0.9518 0.128 Uiso 1 1 calc R U . . .
H12C H 0.3555 0.4009 0.8372 0.128 Uiso 1 1 calc R U . . .
C8 C 1.0441(4) 0.1946(4) 0.5912(2) 0.0954(11) Uani 1 1 d . . . . .
H8A H 0.9849 0.2235 0.5312 0.143 Uiso 1 1 calc R U . . .
H8B H 1.1440 0.1003 0.5728 0.143 Uiso 1 1 calc R U . . .
H8C H 1.0947 0.2796 0.6058 0.143 Uiso 1 1 calc R U . . .
C3 C 0.7015(3) 1.1360(3) 1.20618(17) 0.0485(6) Uani 1 1 d . . . . .
C1 C 1.1545(3) 0.7985(2) 0.79118(17) 0.0463(5) Uani 1 1 d . . . . .
C2 C 1.1664(3) 0.6966(3) 0.7034(2) 0.0528(6) Uani 1 1 d . . . . .
C4 C 0.5311(4) 1.1644(3) 1.2904(2) 0.0590(6) Uani 1 1 d . . . . .
N1 N 1.1739(3) 0.6147(3) 0.63448(18) 0.0720(6) Uani 1 1 d . . . . .
N2 N 0.3939(3) 1.1858(3) 1.3561(2) 0.0877(8) 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 S2 2.1657(6) . ?
Ni1 S2 2.1657(6) 2_777 ?
Ni1 S1 2.1736(6) 2_777 ?
Ni1 S1 2.1737(6) . ?
S1 C1 1.732(2) . ?
S2 C3 1.730(2) . ?
N3 C9 1.507(3) . ?
N3 C11 1.513(3) . ?
N3 C5 1.515(3) . ?
N3 C7 1.516(3) . ?
C9 C10 1.507(3) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C7 C8 1.514(3) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C5 C6 1.505(3) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C11 C12 1.513(3) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C3 C1 1.357(3) 2_777 ?
C3 C4 1.430(3) . ?
C1 C3 1.357(3) 2_777 ?
C1 C2 1.433(3) . ?
C2 N1 1.140(3) . ?
C4 N2 1.137(3) . ?

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 S2 180.0 . 2_777 ?
S2 Ni1 S1 92.18(2) . 2_777 ?
S2 Ni1 S1 87.82(2) 2_777 2_777 ?
S2 Ni1 S1 87.82(2) . . ?
S2 Ni1 S1 92.18(2) 2_777 . ?
S1 Ni1 S1 180.00(2) 2_777 . ?
C1 S1 Ni1 102.95(8) . . ?
C3 S2 Ni1 103.23(8) . . ?
C9 N3 C11 111.19(18) . . ?
C9 N3 C5 107.04(17) . . ?
C11 N3 C5 110.65(18) . . ?
C9 N3 C7 111.32(18) . . ?
C11 N3 C7 105.99(17) . . ?
C5 N3 C7 110.71(17) . . ?
N3 C9 C10 115.7(2) . . ?
N3 C9 H9A 108.3 . . ?
C10 C9 H9A 108.3 . . ?
N3 C9 H9B 108.3 . . ?
C10 C9 H9B 108.3 . . ?
H9A C9 H9B 107.4 . . ?
C8 C7 N3 115.1(2) . . ?
C8 C7 H7A 108.5 . . ?
N3 C7 H7A 108.5 . . ?
C8 C7 H7B 108.5 . . ?
N3 C7 H7B 108.5 . . ?
H7A C7 H7B 107.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C6 C5 N3 115.2(2) . . ?
C6 C5 H5A 108.5 . . ?
N3 C5 H5A 108.5 . . ?
C6 C5 H5B 108.5 . . ?
N3 C5 H5B 108.5 . . ?
H5A C5 H5B 107.5 . . ?
N3 C11 C12 115.1(2) . . ?
N3 C11 H11A 108.5 . . ?
C12 C11 H11A 108.5 . . ?
N3 C11 H11B 108.5 . . ?
C12 C11 H11B 108.5 . . ?
H11A C11 H11B 107.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C1 C3 C4 121.9(2) 2_777 . ?
C1 C3 S2 120.71(16) 2_777 . ?
C4 C3 S2 117.35(18) . . ?
C3 C1 C2 121.4(2) 2_777 . ?
C3 C1 S1 120.78(17) 2_777 . ?
C2 C1 S1 117.85(17) . . ?
N1 C2 C1 179.0(3) . . ?
N2 C4 C3 178.7(3) . . ?

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
C11 N3 C9 C10 -57.4(3) . . . . ?
C5 N3 C9 C10 -178.4(2) . . . . ?
C7 N3 C9 C10 60.5(3) . . . . ?
C9 N3 C7 C8 58.5(3) . . . . ?
C11 N3 C7 C8 179.6(2) . . . . ?
C5 N3 C7 C8 -60.4(3) . . . . ?
C9 N3 C5 C6 -180.0(2) . . . . ?
C11 N3 C5 C6 58.7(3) . . . . ?
C7 N3 C5 C6 -58.5(3) . . . . ?
C9 N3 C11 C12 -58.8(3) . . . . ?
C5 N3 C11 C12 60.1(3) . . . . ?
C7 N3 C11 C12 -179.9(2) . . . . ?
Ni1 S2 C3 C1 3.3(2) . . . 2_777 ?
Ni1 S2 C3 C4 -177.28(16) . . . . ?
Ni1 S1 C1 C3 2.0(2) . . . 2_777 ?
Ni1 S1 C1 C2 -177.83(15) . . . . ?

_refine_diff_density_max         0.266
_refine_diff_density_min         -0.243
_refine_diff_density_rms         0.047

####################################################################### 
# 
# 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_r1812qy_1_0m
_database_code_depnum_ccdc_archive 'CCDC 2144910'
loop_
_audit_author_name
_audit_author_address
qianyin
;nanjing njtech university
China
;
_audit_update_record             
;
2022-01-27 deposited with the CCDC.	2022-04-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H32 N6 Ni S4'
_chemical_formula_weight         543.47

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

_cell_length_a                   9.8898(7)
_cell_length_b                   11.0565(8)
_cell_length_c                   12.9603(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.974(2)
_cell_angle_gamma                90.00
_cell_volume                     1375.22(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(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    1.312
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             572
_exptl_absorpt_coefficient_mu    1.028
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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            13274
_diffrn_reflns_av_R_equivalents  0.0588
_diffrn_reflns_av_sigmaI/netI    0.0865
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.45
_diffrn_reflns_theta_max         27.59
_reflns_number_total             3164
_reflns_number_gt                1499
_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)+(0.0812P)²+2.0492P] 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         3164
_refine_ls_number_parameters     168
_refine_ls_number_restraints     76
_refine_ls_R_factor_all          0.1853
_refine_ls_R_factor_gt           0.0776
_refine_ls_wR_factor_ref         0.2186
_refine_ls_wR_factor_gt          0.1791
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.029
_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 0.0000 0.5000 0.0000 0.0694(4) Uani 1 2 d S . .
S1 S 0.15540(18) 0.45838(17) -0.08759(14) 0.0879(6) Uani 1 1 d . . .
S2 S 0.04467(19) 0.33448(17) 0.09154(14) 0.0908(6) Uani 1 1 d . . .
N1 N 0.4095(8) 0.2216(8) -0.1137(6) 0.151(3) Uani 1 1 d . . .
N2 N 0.2659(14) 0.0620(11) 0.1160(9) 0.225(6) Uani 1 1 d . . .
N3 N 0.7103(6) 0.1768(6) 0.2240(4) 0.0977(18) Uani 1 1 d . . .
C1 C 0.2179(6) 0.3179(6) -0.0378(5) 0.0818(18) Uani 1 1 d . . .
C2 C 0.1704(7) 0.2665(7) 0.0392(6) 0.095(2) Uani 1 1 d . . .
C3 C 0.3244(8) 0.2659(8) -0.0805(6) 0.111(3) Uani 1 1 d . . .
C4 C 0.2204(12) 0.1523(11) 0.0813(8) 0.156(4) Uani 1 1 d . . .
C5' C 0.7739(14) 0.2489(10) 0.3134(9) 0.202(5) Uani 0.50 1 d PU A 1
H5'A H 0.8097 0.1975 0.3735 0.304 Uiso 0.50 1 calc PR A 1
H5'B H 0.7062 0.3032 0.3296 0.304 Uiso 0.50 1 calc PR A 1
H5'C H 0.8490 0.2946 0.2975 0.304 Uiso 0.50 1 calc PR A 1
C6' C 0.6492(10) 0.2522(11) 0.1312(7) 0.166(4) Uani 0.50 1 d PU A 1
H6'A H 0.7154 0.3126 0.1225 0.249 Uiso 0.50 1 calc PR A 1
H6'B H 0.5667 0.2910 0.1417 0.249 Uiso 0.50 1 calc PR A 1
H6'C H 0.6256 0.2025 0.0687 0.249 Uiso 0.50 1 calc PR A 1
C7' C 0.6085(18) 0.0982(12) 0.2519(13) 0.250(5) Uani 0.50 1 d PU A 1
H7'A H 0.6154 0.0190 0.2231 0.375 Uiso 0.50 1 calc PR A 1
H7'B H 0.5168 0.1300 0.2233 0.375 Uiso 0.50 1 calc PR A 1
H7'C H 0.6256 0.0930 0.3279 0.375 Uiso 0.50 1 calc PR A 1
C8' C 0.8178(12) 0.0976(9) 0.1983(8) 0.151(3) Uani 0.50 1 d PU A 1
H8'A H 0.8065 0.0953 0.1227 0.226 Uiso 0.50 1 calc PR A 1
H8'B H 0.8082 0.0173 0.2240 0.226 Uiso 0.50 1 calc PR A 1
H8'C H 0.9086 0.1285 0.2316 0.226 Uiso 0.50 1 calc PR A 1
C5 C 0.7739(14) 0.2489(10) 0.3134(9) 0.202(5) Uani 0.50 1 d PU A 2
H5A H 0.6955 0.2910 0.3296 0.304 Uiso 0.50 1 calc PR A 2
H5B H 0.8020 0.1897 0.3698 0.304 Uiso 0.50 1 calc PR A 2
C6 C 0.6492(10) 0.2522(11) 0.1312(7) 0.166(4) Uani 0.50 1 d PU A 2
H6A H 0.5892 0.2011 0.0786 0.249 Uiso 0.50 1 calc PR A 2
H6B H 0.7244 0.2794 0.1007 0.249 Uiso 0.50 1 calc PR A 2
C7 C 0.6085(18) 0.0982(12) 0.2519(13) 0.250(5) Uani 0.50 1 d PU A 2
H7A H 0.5384 0.1569 0.2590 0.375 Uiso 0.50 1 calc PR A 2
H7B H 0.5702 0.0599 0.1838 0.375 Uiso 0.50 1 calc PR A 2
C8 C 0.8178(12) 0.0976(9) 0.1983(8) 0.151(3) Uani 0.50 1 d PU A 2
H8A H 0.8941 0.1475 0.1880 0.226 Uiso 0.50 1 calc PR A 2
H8B H 0.8541 0.0450 0.2586 0.226 Uiso 0.50 1 calc PR A 2
C9 C 0.870(2) 0.3264(18) 0.3354(16) 0.165(6) Uani 0.50 1 d PU A 2
H9A H 0.9574 0.2888 0.3339 0.248 Uiso 0.50 1 calc PR A 2
H9B H 0.8758 0.3588 0.4050 0.248 Uiso 0.50 1 calc PR A 2
H9C H 0.8512 0.3905 0.2840 0.248 Uiso 0.50 1 calc PR A 2
C10 C 0.5563(17) 0.3749(19) 0.1493(13) 0.147(5) Uani 0.50 1 d PU A 2
H10A H 0.4626 0.3511 0.1480 0.220 Uiso 0.50 1 calc PR A 2
H10B H 0.5553 0.4323 0.0935 0.220 Uiso 0.50 1 calc PR A 2
H10C H 0.5982 0.4112 0.2168 0.220 Uiso 0.50 1 calc PR A 2
C11 C 0.586(4) 0.016(2) 0.315(2) 0.245(8) Uani 0.50 1 d PU A 2
H11A H 0.5577 0.0524 0.3732 0.367 Uiso 0.50 1 calc PR A 2
H11B H 0.6696 -0.0300 0.3408 0.367 Uiso 0.50 1 calc PR A 2
H11C H 0.5134 -0.0368 0.2769 0.367 Uiso 0.50 1 calc PR A 2
C12 C 0.773(2) 0.0299(18) 0.1128(15) 0.146(5) Uani 0.50 1 d PU A 2
H12A H 0.7715 -0.0534 0.1335 0.219 Uiso 0.50 1 calc PR A 2
H12B H 0.8344 0.0391 0.0661 0.219 Uiso 0.50 1 calc PR A 2
H12C H 0.6808 0.0547 0.0766 0.219 Uiso 0.50 1 calc PR A 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 S2 2.1677(18) . ?
Ni1 S2 2.1677(18) 3_565 ?
Ni1 S1 2.1691(16) 3_565 ?
Ni1 S1 2.1691(16) . ?
S1 C1 1.737(7) . ?
S2 C2 1.726(7) . ?
N1 C3 1.143(9) . ?
N2 C4 1.142(11) . ?
N3 C5' 1.422(11) . ?
N3 C7' 1.441(11) . ?
N3 C6' 1.469(10) . ?
N3 C8' 1.477(12) . ?
C1 C2 1.328(9) . ?
C1 C3 1.425(9) . ?
C2 C4 1.416(12) . ?
C5' H5'A 0.9600 . ?
C5' H5'B 0.9600 . ?
C5' H5'C 0.9600 . ?
C6' H6'A 0.9600 . ?
C6' H6'B 0.9600 . ?
C6' H6'C 0.9600 . ?
C7' H7'A 0.9600 . ?
C7' H7'B 0.9600 . ?
C7' H7'C 0.9600 . ?
C8' H8'A 0.9600 . ?
C8' H8'B 0.9600 . ?
C8' H8'C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 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 S2 180.00(5) . 3_565 ?
S2 Ni1 S1 88.23(6) . 3_565 ?
S2 Ni1 S1 91.77(6) 3_565 3_565 ?
S2 Ni1 S1 91.77(6) . . ?
S2 Ni1 S1 88.23(6) 3_565 . ?
S1 Ni1 S1 180.0 3_565 . ?
C1 S1 Ni1 103.2(2) . . ?
C2 S2 Ni1 102.9(3) . . ?
C5' N3 C7' 109.4(10) . . ?
C5' N3 C6' 111.3(8) . . ?
C7' N3 C6' 112.0(10) . . ?
C5' N3 C8' 108.4(8) . . ?
C7' N3 C8' 106.4(8) . . ?
C6' N3 C8' 109.2(7) . . ?
C2 C1 C3 123.2(7) . . ?
C2 C1 S1 120.2(5) . . ?
C3 C1 S1 116.5(5) . . ?
C1 C2 C4 121.2(7) . . ?
C1 C2 S2 121.8(6) . . ?
C4 C2 S2 117.0(6) . . ?
N1 C3 C1 178.4(10) . . ?
N2 C4 C2 177.3(14) . . ?
N3 C5' H5'A 109.5 . . ?
N3 C5' H5'B 109.5 . . ?
N3 C5' H5'C 109.5 . . ?
N3 C6' H6'A 109.5 . . ?
N3 C6' H6'B 109.5 . . ?
N3 C6' H6'C 109.5 . . ?
N3 C7' H7'A 109.5 . . ?
N3 C7' H7'B 109.5 . . ?
N3 C7' H7'C 109.5 . . ?
N3 C8' H8'A 109.5 . . ?
N3 C8' H8'B 109.5 . . ?
N3 C8' H8'C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S2 Ni1 S1 C1 2.1(2) . . . . ?
S2 Ni1 S1 C1 -177.9(2) 3_565 . . . ?
S1 Ni1 S1 C1 159(100) 3_565 . . . ?
S2 Ni1 S2 C2 -45(100) 3_565 . . . ?
S1 Ni1 S2 C2 178.2(3) 3_565 . . . ?
S1 Ni1 S2 C2 -1.8(3) . . . . ?
Ni1 S1 C1 C2 -2.2(6) . . . . ?
Ni1 S1 C1 C3 -179.6(5) . . . . ?
C3 C1 C2 C4 -2.4(13) . . . . ?
S1 C1 C2 C4 -179.7(7) . . . . ?
C3 C1 C2 S2 178.1(6) . . . . ?
S1 C1 C2 S2 0.9(9) . . . . ?
Ni1 S2 C2 C1 1.0(7) . . . . ?
Ni1 S2 C2 C4 -178.5(7) . . . . ?
C2 C1 C3 N1 15(34) . . . . ?
S1 C1 C3 N1 -168(33) . . . . ?
C1 C2 C4 N2 53(25) . . . . ?
S2 C2 C4 N2 -127(25) . . . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        27.59
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.372
_refine_diff_density_min         -0.395
_refine_diff_density_rms         0.061
####################################################################### 
# 
# 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 2076768'
loop_
_audit_author_name
_audit_author_address
qianyin
;njtech university
China
;
_audit_update_record             
;
2021-04-12 deposited with the CCDC.	2022-04-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H24 N6 Ni S4'
_chemical_formula_weight         487.36

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

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

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

_cell_length_a                   8.0311(6)
_cell_length_b                   9.2690(7)
_cell_length_c                   9.4907(7)
_cell_angle_alpha                114.353(3)
_cell_angle_beta                 103.978(3)
_cell_angle_gamma                100.933(3)
_cell_volume                     590.19(8)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9871
_cell_measurement_theta_min      4.43
_cell_measurement_theta_max      40.77

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_F_000             254
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    1.189
_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      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10745
_diffrn_reflns_av_unetI/netI     0.0323
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         4.428
_diffrn_reflns_theta_max         25.497
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measured_fraction_theta_full 0.939
_diffrn_reflns_Laue_measured_fraction_max 0.940
_diffrn_reflns_Laue_measured_fraction_full 0.939
_diffrn_reflns_point_group_measured_fraction_max 0.940
_diffrn_reflns_point_group_measured_fraction_full 0.939
_reflns_number_total             2070
_reflns_number_gt                1766
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.0291P)²+1.0636P] 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         2070
_refine_ls_number_parameters     128
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0698
_refine_ls_R_factor_gt           0.0505
_refine_ls_wR_factor_ref         0.1294
_refine_ls_wR_factor_gt          0.1149
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_restrained_S_all      1.134
_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 0.000000 0.000000 0.000000 0.0398(3) Uani 1 2 d S . P . .
S1 S 0.17993(13) 0.11343(12) 0.25658(11) 0.0504(3) Uani 1 1 d . . . . .
S2 S -0.04084(14) 0.23545(13) 0.03503(11) 0.0550(3) Uani 1 1 d . . . . .
N1 N 0.3704(6) 0.5157(6) 0.6468(5) 0.0831(13) Uani 1 1 d . . . . .
N2 N 0.0985(7) 0.6796(6) 0.3552(6) 0.0821(12) Uani 1 1 d . . . . .
N3 N 0.6136(4) 0.8558(4) 0.2140(4) 0.0486(7) Uani 1 1 d . . . . .
C1 C 0.2870(6) 0.4310(5) 0.5095(5) 0.0571(10) Uani 1 1 d . . . . .
C2 C 0.1829(5) 0.3206(5) 0.3389(4) 0.0459(8) Uani 1 1 d . . . . .
C3 C 0.0860(5) 0.3717(5) 0.2410(5) 0.0485(9) Uani 1 1 d . . . . .
C4 C 0.0921(6) 0.5424(6) 0.3064(5) 0.0587(10) Uani 1 1 d . . . . .
C5 C 0.4761(7) 0.8010(10) 0.2762(8) 0.096(2) Uani 1 1 d . . . . .
H5A H 0.458627 0.686233 0.249929 0.143 Uiso 1 1 calc R U . . .
H5B H 0.363397 0.811187 0.224930 0.143 Uiso 1 1 calc R U . . .
H5C H 0.516602 0.869926 0.394046 0.143 Uiso 1 1 calc R U . . .
C6 C 0.5480(10) 0.7574(9) 0.0331(7) 0.105(2) Uani 1 1 d . . . . .
H6A H 0.635530 0.796785 -0.007192 0.158 Uiso 1 1 calc R U . . .
H6B H 0.434627 0.769461 -0.013408 0.158 Uiso 1 1 calc R U . . .
H6C H 0.530837 0.641447 0.001410 0.158 Uiso 1 1 calc R U . . .
C7 C 0.6357(12) 1.0330(9) 0.2449(12) 0.127(3) Uani 1 1 d . . . . .
H7A H 0.674769 1.107013 0.361781 0.191 Uiso 1 1 calc R U . . .
H7B H 0.521597 1.038217 0.189823 0.191 Uiso 1 1 calc R U . . .
H7C H 0.724665 1.066321 0.202870 0.191 Uiso 1 1 calc R U . . .
C8 C 0.7877(8) 0.8451(13) 0.2914(10) 0.122(3) Uani 1 1 d . . . . .
H8A H 0.823051 0.906091 0.409665 0.183 Uiso 1 1 calc R U . . .
H8B H 0.877820 0.892375 0.258003 0.183 Uiso 1 1 calc R U . . .
H8C H 0.776974 0.729799 0.257602 0.183 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 S2 2.1695(11) . ?
Ni1 S2 2.1695(11) 2 ?
Ni1 S1 2.1762(9) . ?
Ni1 S1 2.1762(9) 2 ?
S1 C2 1.742(4) . ?
S2 C3 1.723(4) . ?
N1 C1 1.139(5) . ?
N2 C4 1.146(6) . ?
N3 C8 1.456(6) . ?
N3 C6 1.465(6) . ?
N3 C5 1.475(6) . ?
N3 C7 1.510(8) . ?
C1 C2 1.423(5) . ?
C2 C3 1.358(6) . ?
C3 C4 1.427(6) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 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 S2 180.0 . 2 ?
S2 Ni1 S1 91.96(4) . . ?
S2 Ni1 S1 88.04(4) 2 . ?
S2 Ni1 S1 88.04(4) . 2 ?
S2 Ni1 S1 91.96(4) 2 2 ?
S1 Ni1 S1 180.0 . 2 ?
C2 S1 Ni1 103.27(13) . . ?
C3 S2 Ni1 103.45(15) . . ?
C8 N3 C6 111.9(5) . . ?
C8 N3 C5 111.1(4) . . ?
C6 N3 C5 109.7(4) . . ?
C8 N3 C7 109.9(5) . . ?
C6 N3 C7 103.5(5) . . ?
C5 N3 C7 110.5(5) . . ?
N1 C1 C2 178.1(5) . . ?
C3 C2 C1 122.1(4) . . ?
C3 C2 S1 119.9(3) . . ?
C1 C2 S1 118.0(3) . . ?
C2 C3 C4 120.2(3) . . ?
C2 C3 S2 121.4(3) . . ?
C4 C3 S2 118.4(3) . . ?
N2 C4 C3 178.0(5) . . ?
N3 C5 H5A 109.5 . . ?
N3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N3 C6 H6A 109.5 . . ?
N3 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
N3 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N3 C7 H7A 109.5 . . ?
N3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N3 C8 H8A 109.5 . . ?
N3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?

_refine_diff_density_max         0.581
_refine_diff_density_min         -0.555
_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_1_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2076767'
loop_
_audit_author_name
_audit_author_address
qianyin
;njtech university
China
;
_audit_update_record             
;
2021-04-12 deposited with the CCDC.	2022-04-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H56 N6 Ni S4'
_chemical_formula_weight         711.77

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                   10.2851(5)
_cell_length_b                   12.7962(7)
_cell_length_c                   15.8552(8)
_cell_angle_alpha                90
_cell_angle_beta                 105.9696(12)
_cell_angle_gamma                90
_cell_volume                     2006.18(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    37737
_cell_measurement_theta_min      0.6711
_cell_measurement_theta_max      0.7456

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.178
_exptl_crystal_F_000             764
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    0.720
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33058
_diffrn_reflns_av_unetI/netI     0.0389
_diffrn_reflns_av_R_equivalents  0.0638
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.111
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             3933
_reflns_number_gt                2809
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0384P)²+0.6813P] 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         3933
_refine_ls_number_parameters     200
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0756
_refine_ls_R_factor_gt           0.0426
_refine_ls_wR_factor_ref         0.0945
_refine_ls_wR_factor_gt          0.0858
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_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 0.500000 0.500000 0.000000 0.04173(14) Uani 1 2 d S . P . .
S1 S 0.34535(7) 0.56961(5) 0.05140(5) 0.0591(2) Uani 1 1 d . . . . .
S2 S 0.63082(7) 0.63606(5) 0.03574(4) 0.05071(19) Uani 1 1 d . . . . .
N1 N 0.2722(3) 0.8103(2) 0.1587(2) 0.1047(11) Uani 1 1 d . . . . .
N2 N 0.6263(3) 0.9054(2) 0.1213(2) 0.0825(8) Uani 1 1 d . . . . .
N3 N 0.5088(2) 0.82496(16) 0.78657(12) 0.0463(5) Uani 1 1 d . . . . .
C1 C 0.3350(3) 0.7582(2) 0.1267(2) 0.0662(8) Uani 1 1 d . . . . .
C2 C 0.4126(3) 0.6905(2) 0.08744(16) 0.0491(6) Uani 1 1 d . . . . .
C3 C 0.5340(3) 0.72059(19) 0.07907(15) 0.0462(6) Uani 1 1 d . . . . .
C4 C 0.5859(3) 0.8232(2) 0.10396(18) 0.0551(7) Uani 1 1 d . . . . .
C5 C 0.1935(3) 0.8025(3) 0.8745(2) 0.0876(11) Uani 1 1 d . . . . .
H5A H 0.222615 0.740527 0.908493 0.131 Uiso 1 1 calc R U . . .
H5B H 0.098152 0.798182 0.846458 0.131 Uiso 1 1 calc R U . . .
H5C H 0.211592 0.862536 0.912237 0.131 Uiso 1 1 calc R U . . .
C6 C 0.2689(3) 0.8125(3) 0.8057(2) 0.0782(9) Uani 1 1 d . . . . .
H6A H 0.251642 0.751430 0.767989 0.094 Uiso 1 1 calc R U . . .
H6B H 0.236655 0.873484 0.769616 0.094 Uiso 1 1 calc R U . . .
C7 C 0.4175(3) 0.8226(2) 0.84758(18) 0.0584(7) Uani 1 1 d . . . . .
H7A H 0.445666 0.764622 0.887910 0.070 Uiso 1 1 calc R U . . .
H7B H 0.432798 0.886229 0.882139 0.070 Uiso 1 1 calc R U . . .
C8 C 0.4918(3) 0.5376(2) 0.7100(2) 0.0816(10) Uani 1 1 d . . . . .
H8A H 0.405600 0.538426 0.666685 0.122 Uiso 1 1 calc R U . . .
H8B H 0.502655 0.472680 0.741425 0.122 Uiso 1 1 calc R U . . .
H8C H 0.562506 0.544979 0.681552 0.122 Uiso 1 1 calc R U . . .
C9 C 0.4988(4) 0.6263(2) 0.7727(2) 0.0804(10) Uani 1 1 d . . . . .
H9A H 0.584664 0.623840 0.817538 0.096 Uiso 1 1 calc R U . . .
H9B H 0.427288 0.618612 0.801364 0.096 Uiso 1 1 calc R U . . .
C10 C 0.4846(3) 0.7299(2) 0.72704(17) 0.0578(7) Uani 1 1 d . . . . .
H10A H 0.394174 0.734632 0.687538 0.069 Uiso 1 1 calc R U . . .
H10B H 0.547793 0.732205 0.691542 0.069 Uiso 1 1 calc R U . . .
C11 C 0.5343(4) 1.0478(3) 0.6257(2) 0.0859(10) Uani 1 1 d . . . . .
H11A H 0.441809 1.048753 0.590762 0.129 Uiso 1 1 calc R U . . .
H11B H 0.592747 1.059361 0.588686 0.129 Uiso 1 1 calc R U . . .
H11C H 0.548217 1.101836 0.669224 0.129 Uiso 1 1 calc R U . . .
C12 C 0.5660(3) 0.9426(3) 0.6704(2) 0.0787(9) Uani 1 1 d . . . . .
H12A H 0.551058 0.887955 0.626400 0.094 Uiso 1 1 calc R U . . .
H12B H 0.660398 0.940637 0.703760 0.094 Uiso 1 1 calc R U . . .
C13 C 0.4791(3) 0.9231(2) 0.73038(18) 0.0615(7) Uani 1 1 d . . . . .
H13A H 0.385767 0.919833 0.695083 0.074 Uiso 1 1 calc R U . . .
H13B H 0.487114 0.982755 0.769169 0.074 Uiso 1 1 calc R U . . .
C14 C 0.8457(4) 0.8970(3) 0.9558(2) 0.1051(14) Uani 1 1 d . . . . .
H14A H 0.842794 0.844019 0.998078 0.158 Uiso 1 1 calc R U . . .
H14B H 0.881462 0.960386 0.985628 0.158 Uiso 1 1 calc R U . . .
H14C H 0.902619 0.874098 0.920467 0.158 Uiso 1 1 calc R U . . .
C15 C 0.7048(3) 0.9166(3) 0.8978(2) 0.0847(10) Uani 1 1 d . . . . .
H15A H 0.644680 0.931742 0.933858 0.102 Uiso 1 1 calc R U . . .
H15B H 0.705433 0.976668 0.860636 0.102 Uiso 1 1 calc R U . . .
C16 C 0.6547(3) 0.8231(2) 0.84228(18) 0.0596(7) Uani 1 1 d . . . . .
H16A H 0.666522 0.762574 0.880438 0.071 Uiso 1 1 calc R U . . .
H16B H 0.712020 0.813139 0.803504 0.071 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 S1 2.1682(7) 3_665 ?
Ni1 S1 2.1682(7) . ?
Ni1 S2 2.1779(7) 3_665 ?
Ni1 S2 2.1779(7) . ?
S1 C2 1.726(3) . ?
S2 C3 1.735(3) . ?
N1 C1 1.139(3) . ?
N2 C4 1.137(3) . ?
N3 C10 1.518(3) . ?
N3 C16 1.518(3) . ?
N3 C13 1.521(3) . ?
N3 C7 1.522(3) . ?
C1 C2 1.432(4) . ?
C2 C3 1.348(3) . ?
C3 C4 1.431(4) . ?
C5 C6 1.508(4) . ?
C6 C7 1.496(4) . ?
C8 C9 1.497(4) . ?
C9 C10 1.499(4) . ?
C11 C12 1.514(4) . ?
C12 C13 1.494(4) . ?
C14 C15 1.508(4) . ?
C15 C16 1.490(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
S1 Ni1 S1 180.0 3_665 . ?
S1 Ni1 S2 92.20(2) 3_665 3_665 ?
S1 Ni1 S2 87.80(2) . 3_665 ?
S1 Ni1 S2 87.80(2) 3_665 . ?
S1 Ni1 S2 92.20(2) . . ?
S2 Ni1 S2 180.0 3_665 . ?
C2 S1 Ni1 102.93(9) . . ?
C3 S2 Ni1 102.75(9) . . ?
C10 N3 C16 108.4(2) . . ?
C10 N3 C13 108.96(19) . . ?
C16 N3 C13 111.1(2) . . ?
C10 N3 C7 110.8(2) . . ?
C16 N3 C7 108.29(19) . . ?
C13 N3 C7 109.2(2) . . ?
N1 C1 C2 178.5(3) . . ?
C3 C2 C1 120.8(2) . . ?
C3 C2 S1 121.43(19) . . ?
C1 C2 S1 117.7(2) . . ?
C2 C3 C4 121.3(2) . . ?
C2 C3 S2 120.6(2) . . ?
C4 C3 S2 118.1(2) . . ?
N2 C4 C3 178.1(3) . . ?
C7 C6 C5 110.6(3) . . ?
C6 C7 N3 116.9(2) . . ?
C8 C9 C10 111.6(3) . . ?
C9 C10 N3 115.5(2) . . ?
C13 C12 C11 111.0(3) . . ?
C12 C13 N3 116.9(2) . . ?
C16 C15 C14 110.1(3) . . ?
C15 C16 N3 117.2(2) . . ?

_refine_diff_density_max         0.260
_refine_diff_density_min         -0.199
_refine_diff_density_rms         0.045

####################################################################### 
# 
# 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_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 2144912'
loop_
_audit_author_name
_audit_author_address
qianyin
;nanjing njtech university
China
;
_audit_update_record             
;
2022-01-27 deposited with the CCDC.	2022-04-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H56 N6 Ni S4'
_chemical_formula_weight         711.77

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/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.7929(9)
_cell_length_b                   15.3944(8)
_cell_length_c                   16.2435(8)
_cell_angle_alpha                90
_cell_angle_beta                 116.2140(10)
_cell_angle_gamma                90
_cell_volume                     3991.7(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8487
_cell_measurement_theta_min      5.241
_cell_measurement_theta_max      49.507

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.184
_exptl_crystal_F_000             1528
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.723
_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      293(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            44808
_diffrn_reflns_av_unetI/netI     0.0810
_diffrn_reflns_av_R_equivalents  0.0625
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.924
_diffrn_reflns_theta_max         27.606
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             9162
_reflns_number_gt                4482
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1559P)²+0.2567P] 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         9162
_refine_ls_number_parameters     396
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1597
_refine_ls_R_factor_gt           0.0635
_refine_ls_wR_factor_ref         0.2361
_refine_ls_wR_factor_gt          0.1777
_refine_ls_goodness_of_fit_ref   0.883
_refine_ls_restrained_S_all      0.883
_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 0.26141(3) 0.24830(2) 0.00315(3) 0.0513(2) Uani 1 1 d . . . . .
S1 S 0.20314(7) 0.12363(7) -0.04646(7) 0.0709(3) Uani 1 1 d . . . . .
S2 S 0.14493(7) 0.30618(7) -0.01346(9) 0.0763(4) Uani 1 1 d . . . . .
S3 S 0.37762(7) 0.19273(7) 0.01566(9) 0.0761(4) Uani 1 1 d . . . . .
S4 S 0.31953(7) 0.37221(7) 0.05532(7) 0.0693(3) Uani 1 1 d . . . . .
N1 N 0.0003(3) 0.0121(4) -0.1352(4) 0.152(2) Uani 1 1 d . . . . .
N2 N -0.0793(3) 0.2564(3) -0.0960(4) 0.1155(18) Uani 1 1 d . . . . .
N3 N 0.5991(3) 0.2492(3) 0.0857(4) 0.1174(17) Uani 1 1 d . . . . .
N4 N 0.5207(3) 0.4871(4) 0.1375(4) 0.148(2) Uani 1 1 d . . . . .
N5 N 0.24012(18) 0.0727(2) 0.24877(18) 0.0569(8) Uani 1 1 d . . . . .
N6 N 0.25590(18) 0.5497(2) 0.24553(18) 0.0548(8) Uani 1 1 d . . . . .
C1 C 0.0433(3) 0.0703(4) -0.1064(4) 0.0976(16) Uani 1 1 d . . . . .
C2 C 0.0995(3) 0.1428(3) -0.0723(3) 0.0683(11) Uani 1 1 d . . . . .
C3 C 0.0743(3) 0.2216(3) -0.0574(3) 0.0680(11) Uani 1 1 d . . . . .
C4 C -0.0120(3) 0.2395(3) -0.0796(3) 0.0843(15) Uani 1 1 d . . . . .
C5 C 0.5320(3) 0.2632(3) 0.0733(4) 0.0839(15) Uani 1 1 d . . . . .
C6 C 0.4474(3) 0.2791(3) 0.0570(3) 0.0676(11) Uani 1 1 d . . . . .
C7 C 0.4219(3) 0.3564(3) 0.0742(3) 0.0639(11) Uani 1 1 d . . . . .
C8 C 0.4775(3) 0.4281(4) 0.1092(4) 0.0946(15) Uani 1 1 d . . . . .
C9 C 0.3416(4) 0.1964(4) 0.2651(4) 0.1140(19) Uani 1 1 d . . . . .
H9A H 0.360551 0.166311 0.225948 0.171 Uiso 1 1 calc R U . . .
H9B H 0.386973 0.229435 0.309874 0.171 Uiso 1 1 calc R U . . .
H9C H 0.296515 0.234733 0.228866 0.171 Uiso 1 1 calc R U . . .
C10 C 0.3119(3) 0.1326(3) 0.3122(3) 0.0825(13) Uani 1 1 d . . . . .
H10A H 0.293366 0.164007 0.351645 0.099 Uiso 1 1 calc R U . . .
H10B H 0.358977 0.096633 0.351200 0.099 Uiso 1 1 calc R U . . .
C11 C 0.1299(4) 0.1885(3) 0.2235(4) 0.119(2) Uani 1 1 d . . . . .
H11A H 0.112621 0.157842 0.263784 0.179 Uiso 1 1 calc R U . . .
H11B H 0.082190 0.216202 0.175841 0.179 Uiso 1 1 calc R U . . .
H11C H 0.170737 0.231616 0.257787 0.179 Uiso 1 1 calc R U . . .
C12 C 0.1667(3) 0.1270(3) 0.1826(3) 0.0862(14) Uani 1 1 d . . . . .
H12A H 0.185197 0.159492 0.143676 0.103 Uiso 1 1 calc R U . . .
H12B H 0.122933 0.087725 0.143273 0.103 Uiso 1 1 calc R U . . .
C13 C 0.2723(4) -0.0460(3) 0.3690(3) 0.115(2) Uani 1 1 d . . . . .
H13A H 0.280888 -0.090133 0.332249 0.172 Uiso 1 1 calc R U . . .
H13B H 0.250349 -0.072058 0.407585 0.172 Uiso 1 1 calc R U . . .
H13C H 0.324661 -0.018179 0.406474 0.172 Uiso 1 1 calc R U . . .
C14 C 0.2114(3) 0.0199(3) 0.3078(3) 0.0917(15) Uani 1 1 d . . . . .
H14A H 0.197923 0.059500 0.345725 0.110 Uiso 1 1 calc R U . . .
H14B H 0.160167 -0.009989 0.267878 0.110 Uiso 1 1 calc R U . . .
C15 C 0.2145(4) -0.0522(4) 0.1374(4) 0.130(2) Uani 1 1 d . . . . .
H15A H 0.206214 -0.094589 0.175960 0.195 Uiso 1 1 calc R U . . .
H15B H 0.239097 -0.079635 0.102042 0.195 Uiso 1 1 calc R U . . .
H15C H 0.161500 -0.027301 0.096734 0.195 Uiso 1 1 calc R U . . .
C16 C 0.2715(3) 0.0176(3) 0.1955(3) 0.0956(15) Uani 1 1 d . . . . .
H16A H 0.323281 -0.009380 0.238369 0.115 Uiso 1 1 calc R U . . .
H16B H 0.284911 0.055346 0.156055 0.115 Uiso 1 1 calc R U . . .
C17 C 0.5594(3) 0.4506(4) 0.4008(4) 0.123(2) Uani 1 1 d . . . . .
H17A H 0.574570 0.479710 0.358022 0.184 Uiso 1 1 calc R U . . .
H17B H 0.592884 0.399210 0.423186 0.184 Uiso 1 1 calc R U . . .
H17C H 0.568971 0.488668 0.451292 0.184 Uiso 1 1 calc R U . . .
C18 C 0.4679(3) 0.4258(3) 0.3534(4) 0.0875(14) Uani 1 1 d . . . . .
H18A H 0.457506 0.393322 0.298286 0.105 Uiso 1 1 calc R U . . .
H18B H 0.455491 0.388006 0.393610 0.105 Uiso 1 1 calc R U . . .
C19 C 0.4103(3) 0.5019(3) 0.3282(3) 0.0891(14) Uani 1 1 d . . . . .
H19A H 0.415532 0.530410 0.383694 0.107 Uiso 1 1 calc R U . . .
H19B H 0.426677 0.543121 0.293930 0.107 Uiso 1 1 calc R U . . .
C20 C 0.3217(3) 0.4767(3) 0.2723(3) 0.0743(12) Uani 1 1 d . . . . .
H20A H 0.307382 0.432848 0.305846 0.089 Uiso 1 1 calc R U . . .
H20B H 0.317283 0.449789 0.216304 0.089 Uiso 1 1 calc R U . . .
C21 C 0.4251(4) 0.7030(5) 0.1631(5) 0.160(3) Uani 1 1 d . . . . .
H21A H 0.432117 0.711393 0.224659 0.240 Uiso 1 1 calc R U . . .
H21B H 0.444371 0.753628 0.143599 0.240 Uiso 1 1 calc R U . . .
H21C H 0.457013 0.653378 0.161255 0.240 Uiso 1 1 calc R U . . .
C22 C 0.3387(4) 0.6890(3) 0.1034(4) 0.0997(17) Uani 1 1 d . . . . .
H22A H 0.332632 0.683054 0.041349 0.120 Uiso 1 1 calc R U . . .
H22B H 0.307812 0.740419 0.104891 0.120 Uiso 1 1 calc R U . . .
C23 C 0.2984(3) 0.6112(3) 0.1242(3) 0.0952(16) Uani 1 1 d . . . . .
H23A H 0.245549 0.598819 0.071589 0.114 Uiso 1 1 calc R U . . .
H23B H 0.334467 0.561015 0.134989 0.114 Uiso 1 1 calc R U . . .
C24 C 0.2834(3) 0.6266(3) 0.2057(3) 0.0706(12) Uani 1 1 d . . . . .
H24A H 0.240989 0.671437 0.190058 0.085 Uiso 1 1 calc R U . . .
H24B H 0.334602 0.649777 0.253991 0.085 Uiso 1 1 calc R U . . .
C25 C 0.1193(5) 0.7348(5) 0.3933(5) 0.168(3) Uani 1 1 d . . . . .
H25A H 0.122535 0.780012 0.354292 0.252 Uiso 1 1 calc R U . . .
H25B H 0.131660 0.758468 0.452606 0.252 Uiso 1 1 calc R U . . .
H25C H 0.063916 0.710561 0.366715 0.252 Uiso 1 1 calc R U . . .
C26 C 0.1795(4) 0.6674(4) 0.4029(4) 0.1163(19) Uani 1 1 d . . . . .
H26A H 0.164773 0.615402 0.426233 0.140 Uiso 1 1 calc R U . . .
H26B H 0.234341 0.685959 0.448254 0.140 Uiso 1 1 calc R U . . .
C27 C 0.1853(3) 0.6451(3) 0.3175(3) 0.0961(16) Uani 1 1 d . . . . .
H27A H 0.131468 0.623123 0.273205 0.115 Uiso 1 1 calc R U . . .
H27B H 0.197190 0.697477 0.292259 0.115 Uiso 1 1 calc R U . . .
C28 C 0.2502(3) 0.5798(3) 0.3304(3) 0.0758(13) Uani 1 1 d . . . . .
H28A H 0.240294 0.529475 0.360097 0.091 Uiso 1 1 calc R U . . .
H28B H 0.304134 0.603786 0.372027 0.091 Uiso 1 1 calc R U . . .
C29 C -0.0207(4) 0.4822(5) 0.1205(5) 0.160(3) Uani 1 1 d . . . . .
H29A H -0.020029 0.492644 0.179047 0.240 Uiso 1 1 calc R U . . .
H29B H -0.073666 0.457433 0.079458 0.240 Uiso 1 1 calc R U . . .
H29C H -0.012679 0.535990 0.095572 0.240 Uiso 1 1 calc R U . . .
C30 C 0.0446(3) 0.4237(4) 0.1312(4) 0.1057(17) Uani 1 1 d . . . . .
H30A H 0.044772 0.417185 0.071910 0.127 Uiso 1 1 calc R U . . .
H30B H 0.030602 0.367430 0.147592 0.127 Uiso 1 1 calc R U . . .
C31 C 0.1330(3) 0.4458(4) 0.2006(3) 0.1054(17) Uani 1 1 d . . . . .
H31A H 0.131940 0.462200 0.257733 0.127 Uiso 1 1 calc R U . . .
H31B H 0.167248 0.393947 0.212429 0.127 Uiso 1 1 calc R U . . .
C32 C 0.1733(3) 0.5163(3) 0.1727(3) 0.0771(12) Uani 1 1 d . . . . .
H32A H 0.134481 0.564754 0.151178 0.093 Uiso 1 1 calc R U . . .
H32B H 0.182119 0.495932 0.121204 0.093 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 S4 2.1568(11) . ?
Ni1 S2 2.1606(11) . ?
Ni1 S1 2.1609(11) . ?
Ni1 S3 2.1627(11) . ?
S1 C2 1.726(4) . ?
S2 C3 1.730(5) . ?
S3 C6 1.738(5) . ?
S4 C7 1.725(4) . ?
N1 C1 1.135(7) . ?
N2 C4 1.136(7) . ?
N3 C5 1.139(7) . ?
N4 C8 1.147(6) . ?
N5 C16 1.484(5) . ?
N5 C14 1.507(5) . ?
N5 C12 1.524(5) . ?
N5 C10 1.544(5) . ?
N6 C28 1.499(4) . ?
N6 C32 1.513(5) . ?
N6 C24 1.529(5) . ?
N6 C20 1.541(5) . ?
C1 C2 1.437(7) . ?
C2 C3 1.352(6) . ?
C3 C4 1.439(7) . ?
C5 C6 1.430(6) . ?
C6 C7 1.346(6) . ?
C7 C8 1.423(7) . ?
C9 C10 1.477(6) . ?
C11 C12 1.467(7) . ?
C13 C14 1.497(6) . ?
C15 C16 1.493(7) . ?
C17 C18 1.511(7) . ?
C18 C19 1.489(6) . ?
C19 C20 1.481(6) . ?
C21 C22 1.426(8) . ?
C22 C23 1.508(6) . ?
C23 C24 1.482(6) . ?
C25 C26 1.449(8) . ?
C26 C27 1.476(6) . ?
C27 C28 1.474(6) . ?
C29 C30 1.419(8) . ?
C30 C31 1.514(7) . ?
C31 C32 1.478(6) . ?

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
S4 Ni1 S2 87.21(4) . . ?
S4 Ni1 S1 178.82(4) . . ?
S2 Ni1 S1 92.52(5) . . ?
S4 Ni1 S3 92.31(4) . . ?
S2 Ni1 S3 178.05(4) . . ?
S1 Ni1 S3 88.00(4) . . ?
C2 S1 Ni1 102.94(16) . . ?
C3 S2 Ni1 102.90(16) . . ?
C6 S3 Ni1 102.94(15) . . ?
C7 S4 Ni1 103.30(15) . . ?
C16 N5 C14 112.5(4) . . ?
C16 N5 C12 109.1(3) . . ?
C14 N5 C12 108.6(3) . . ?
C16 N5 C10 108.5(3) . . ?
C14 N5 C10 108.1(3) . . ?
C12 N5 C10 110.0(3) . . ?
C28 N6 C32 112.7(3) . . ?
C28 N6 C24 108.2(3) . . ?
C32 N6 C24 108.3(3) . . ?
C28 N6 C20 108.6(3) . . ?
C32 N6 C20 109.1(3) . . ?
C24 N6 C20 109.8(3) . . ?
N1 C1 C2 177.5(6) . . ?
C3 C2 C1 122.5(4) . . ?
C3 C2 S1 120.9(3) . . ?
C1 C2 S1 116.6(4) . . ?
C2 C3 C4 121.9(4) . . ?
C2 C3 S2 120.8(3) . . ?
C4 C3 S2 117.4(4) . . ?
N2 C4 C3 177.7(6) . . ?
N3 C5 C6 178.9(6) . . ?
C7 C6 C5 122.5(5) . . ?
C7 C6 S3 120.5(3) . . ?
C5 C6 S3 117.0(4) . . ?
C6 C7 C8 122.0(4) . . ?
C6 C7 S4 121.0(3) . . ?
C8 C7 S4 117.1(3) . . ?
N4 C8 C7 178.3(6) . . ?
C9 C10 N5 115.6(4) . . ?
C11 C12 N5 116.7(4) . . ?
C13 C14 N5 116.1(4) . . ?
N5 C16 C15 117.1(4) . . ?
C19 C18 C17 113.4(4) . . ?
C20 C19 C18 112.3(4) . . ?
C19 C20 N6 116.9(3) . . ?
C21 C22 C23 116.4(5) . . ?
C24 C23 C22 111.4(4) . . ?
C23 C24 N6 118.2(3) . . ?
C25 C26 C27 114.9(5) . . ?
C28 C27 C26 113.7(4) . . ?
C27 C28 N6 116.6(4) . . ?
C29 C30 C31 118.3(5) . . ?
C32 C31 C30 114.9(5) . . ?
C31 C32 N6 116.5(4) . . ?

_refine_diff_density_max         0.495
_refine_diff_density_min         -0.333
_refine_diff_density_rms         0.062

####################################################################### 
# 
# 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_CCDC4
_database_code_depnum_ccdc_archive 'CCDC 2144911'
loop_
_audit_author_name
_audit_author_address
qianyin
;nanjing njtech university
China
;
_audit_update_record             
;
2022-01-27 deposited with the CCDC.	2022-04-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H48 N6 Ni S4'
_chemical_formula_weight         655.67

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

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

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

_cell_length_a                   9.9396(4)
_cell_length_b                   19.2932(8)
_cell_length_c                   19.4036(8)
_cell_angle_alpha                103.9340(10)
_cell_angle_beta                 94.1090(10)
_cell_angle_gamma                90.7530(10)
_cell_volume                     3600.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.210
_exptl_crystal_F_000             1400
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.796
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            57228
_diffrn_reflns_av_unetI/netI     0.0690
_diffrn_reflns_av_R_equivalents  0.0491
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.084
_diffrn_reflns_theta_max         27.574
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             16496
_reflns_number_gt                9409
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0539P)²+0.5254P] 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         16496
_refine_ls_number_parameters     722
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1201
_refine_ls_R_factor_gt           0.0520
_refine_ls_wR_factor_ref         0.1221
_refine_ls_wR_factor_gt          0.1027
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.005
_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 0.49830(3) 0.00124(2) 0.75242(2) 0.05109(11) Uani 1 1 d . . . . .
Ni2 Ni 0.500000 0.500000 0.500000 0.04598(13) Uani 1 2 d S . P . .
Ni3 Ni 1.000000 0.500000 0.000000 0.05177(14) Uani 1 2 d S . P . .
S1 S 0.40326(8) 0.04774(4) 0.84941(4) 0.0652(2) Uani 1 1 d . . . . .
S2 S 0.33508(8) -0.07790(4) 0.71451(4) 0.0685(2) Uani 1 1 d . . . . .
S3 S 0.66039(8) 0.08121(4) 0.78812(4) 0.0659(2) Uani 1 1 d . . . . .
S4 S 0.59313(8) -0.04661(4) 0.65632(4) 0.0670(2) Uani 1 1 d . . . . .
S5 S 0.30259(7) 0.46877(3) 0.52581(4) 0.05650(19) Uani 1 1 d . . . . .
S6 S 0.60017(7) 0.42750(4) 0.55549(4) 0.0608(2) Uani 1 1 d . . . . .
S7 S 0.90879(8) 0.43582(4) 0.06306(4) 0.0678(2) Uani 1 1 d . . . . .
S8 S 0.80087(7) 0.53996(4) -0.01975(4) 0.0623(2) Uani 1 1 d . . . . .
N1 N 0.0745(3) 0.04338(17) 0.92737(16) 0.1012(10) Uani 1 1 d . . . . .
N2 N -0.0158(3) -0.11339(17) 0.75315(16) 0.1052(11) Uani 1 1 d . . . . .
N3 N 1.0031(4) 0.12308(19) 0.74050(18) 0.1204(13) Uani 1 1 d . . . . .
N4 N 0.9176(3) -0.04900(17) 0.57592(16) 0.1016(10) Uani 1 1 d . . . . .
N5 N 0.1421(3) 0.34505(15) 0.61731(15) 0.0854(8) Uani 1 1 d . . . . .
N6 N 0.5187(3) 0.29332(15) 0.65788(14) 0.0870(8) Uani 1 1 d . . . . .
N7 N 0.9954(3) 0.30628(16) 0.17147(15) 0.0945(9) Uani 1 1 d . . . . .
N8 N 0.6321(3) 0.66977(15) -0.10828(15) 0.0877(8) Uani 1 1 d . . . . .
N9 N 0.2806(2) 0.11560(12) 0.61109(12) 0.0626(6) Uani 1 1 d . . . . .
N10 N 0.7201(2) 0.88024(12) 0.88877(12) 0.0632(6) Uani 1 1 d . . . . .
N11 N 0.5510(2) 0.31635(10) 0.89027(10) 0.0521(5) Uani 1 1 d . . . . .
N12 N 0.0757(2) 0.68490(10) 0.60690(10) 0.0524(5) Uani 1 1 d . . . . .
C1 C 0.1497(4) 0.02552(16) 0.88586(17) 0.0720(9) Uani 1 1 d . . . . .
C2 C 0.2468(3) 0.00357(14) 0.83446(14) 0.0580(7) Uani 1 1 d . . . . .
C3 C 0.2172(3) -0.05034(14) 0.77604(14) 0.0582(7) Uani 1 1 d . . . . .
C4 C 0.0884(4) -0.08581(17) 0.76395(16) 0.0747(9) Uani 1 1 d . . . . .
C5 C 0.9029(4) 0.09245(18) 0.73422(17) 0.0793(9) Uani 1 1 d . . . . .
C6 C 0.7765(3) 0.05402(14) 0.72538(14) 0.0581(7) Uani 1 1 d . . . . .
C7 C 0.7476(3) -0.00150(14) 0.66871(14) 0.0566(7) Uani 1 1 d . . . . .
C8 C 0.8429(4) -0.02652(16) 0.61746(17) 0.0713(9) Uani 1 1 d . . . . .
C9 C 0.2292(3) 0.37372(15) 0.60035(15) 0.0609(7) Uani 1 1 d . . . . .
C10 C 0.3392(3) 0.40759(12) 0.57627(13) 0.0506(6) Uani 1 1 d . . . . .
C11 C 0.4677(3) 0.38987(13) 0.58880(13) 0.0513(7) Uani 1 1 d . . . . .
C12 C 0.4974(3) 0.33672(16) 0.62790(15) 0.0619(7) Uani 1 1 d . . . . .
C13 C 1.0178(3) 0.34428(17) 0.13675(17) 0.0696(8) Uani 1 1 d . . . . .
C14 C 1.0449(3) 0.39224(14) 0.09226(14) 0.0574(7) Uani 1 1 d . . . . .
C15 C 0.7188(3) 0.63683(15) -0.09436(15) 0.0633(8) Uani 1 1 d . . . . .
C16 C 0.8305(3) 0.59758(13) -0.07381(14) 0.0559(7) Uani 1 1 d . . . . .
C17 C 0.1887(4) 0.16650(19) 0.5888(2) 0.1107(14) Uani 1 1 d . . . . .
H17A H 0.233677 0.212472 0.597606 0.166 Uiso 1 1 calc R U . . .
H17B H 0.110074 0.170330 0.615327 0.166 Uiso 1 1 calc R U . . .
H17C H 0.162175 0.149961 0.538880 0.166 Uiso 1 1 calc R U . . .
C18 C 0.3281(4) 0.14387(19) 0.68721(16) 0.0933(11) Uani 1 1 d . . . . .
H18A H 0.372392 0.189689 0.693301 0.140 Uiso 1 1 calc R U . . .
H18B H 0.390220 0.111448 0.701682 0.140 Uiso 1 1 calc R U . . .
H18C H 0.252266 0.148726 0.715827 0.140 Uiso 1 1 calc R U . . .
C19 C 0.2104(4) 0.04564(17) 0.6014(2) 0.1030(12) Uani 1 1 d . . . . .
H19A H 0.133870 0.051119 0.629516 0.155 Uiso 1 1 calc R U . . .
H19B H 0.271135 0.012842 0.616358 0.155 Uiso 1 1 calc R U . . .
H19C H 0.180708 0.027452 0.552092 0.155 Uiso 1 1 calc R U . . .
C20 C 0.3965(4) 0.1070(2) 0.5671(2) 0.1148(14) Uani 1 1 d . . . . .
H20A H 0.365346 0.088613 0.517940 0.172 Uiso 1 1 calc R U . . .
H20B H 0.457682 0.074186 0.581644 0.172 Uiso 1 1 calc R U . . .
H20C H 0.442018 0.152406 0.572829 0.172 Uiso 1 1 calc R U . . .
C21 C 0.7628(4) 0.95488(17) 0.8951(2) 0.1067(13) Uani 1 1 d . . . . .
H21A H 0.824735 0.956803 0.859831 0.160 Uiso 1 1 calc R U . . .
H21B H 0.806254 0.974375 0.941723 0.160 Uiso 1 1 calc R U . . .
H21C H 0.685265 0.982204 0.887974 0.160 Uiso 1 1 calc R U . . .
C22 C 0.6263(5) 0.8759(3) 0.9413(2) 0.153(2) Uani 1 1 d . . . . .
H22A H 0.551233 0.905558 0.936476 0.229 Uiso 1 1 calc R U . . .
H22B H 0.670960 0.891846 0.988177 0.229 Uiso 1 1 calc R U . . .
H22C H 0.594558 0.827261 0.934249 0.229 Uiso 1 1 calc R U . . .
C23 C 0.8414(4) 0.8409(2) 0.9032(2) 0.1196(15) Uani 1 1 d . . . . .
H23A H 0.815525 0.792684 0.902780 0.179 Uiso 1 1 calc R U . . .
H23B H 0.884400 0.863924 0.949094 0.179 Uiso 1 1 calc R U . . .
H23C H 0.902955 0.840631 0.867263 0.179 Uiso 1 1 calc R U . . .
C24 C 0.6622(5) 0.8480(2) 0.81639(19) 0.1267(16) Uani 1 1 d . . . . .
H24A H 0.572710 0.864869 0.810308 0.190 Uiso 1 1 calc R U . . .
H24B H 0.658412 0.796955 0.808778 0.190 Uiso 1 1 calc R U . . .
H24C H 0.717442 0.861076 0.782641 0.190 Uiso 1 1 calc R U . . .
C25 C 0.3391(5) 0.5136(2) 0.7903(2) 0.1221(15) Uani 1 1 d . . . . .
H25A H 0.392435 0.504249 0.749956 0.183 Uiso 1 1 calc R U . . .
H25B H 0.320958 0.563628 0.803723 0.183 Uiso 1 1 calc R U . . .
H25C H 0.255474 0.486479 0.778248 0.183 Uiso 1 1 calc R U . . .
C26 C 0.4153(4) 0.49238(16) 0.8518(2) 0.0918(11) Uani 1 1 d . . . . .
H26A H 0.500514 0.519209 0.863006 0.110 Uiso 1 1 calc R U . . .
H26B H 0.363578 0.505068 0.893352 0.110 Uiso 1 1 calc R U . . .
C27 C 0.4424(3) 0.41410(15) 0.83664(17) 0.0765(9) Uani 1 1 d . . . . .
H27A H 0.499693 0.401763 0.797332 0.092 Uiso 1 1 calc R U . . .
H27B H 0.357958 0.386913 0.822601 0.092 Uiso 1 1 calc R U . . .
C28 C 0.5104(3) 0.39431(13) 0.90115(14) 0.0606(7) Uani 1 1 d . . . . .
H28A H 0.450078 0.404786 0.939204 0.073 Uiso 1 1 calc R U . . .
H28B H 0.590818 0.424668 0.916842 0.073 Uiso 1 1 calc R U . . .
C29 C 1.0070(4) 0.3606(2) 0.8017(2) 0.1054(13) Uani 1 1 d . . . . .
H29A H 0.988705 0.410167 0.806018 0.158 Uiso 1 1 calc R U . . .
H29B H 1.061449 0.344042 0.762443 0.158 Uiso 1 1 calc R U . . .
H29C H 1.054266 0.354998 0.844802 0.158 Uiso 1 1 calc R U . . .
C30 C 0.8759(3) 0.31775(18) 0.78878(17) 0.0834(10) Uani 1 1 d . . . . .
H30A H 0.894817 0.267861 0.785210 0.100 Uiso 1 1 calc R U . . .
H30B H 0.830936 0.321413 0.743817 0.100 Uiso 1 1 calc R U . . .
C31 C 0.7824(3) 0.34312(16) 0.84787(16) 0.0692(8) Uani 1 1 d . . . . .
H31A H 0.827390 0.340154 0.893066 0.083 Uiso 1 1 calc R U . . .
H31B H 0.761464 0.392682 0.850910 0.083 Uiso 1 1 calc R U . . .
C32 C 0.6525(3) 0.29786(14) 0.83382(14) 0.0584(7) Uani 1 1 d . . . . .
H32A H 0.675751 0.248296 0.828643 0.070 Uiso 1 1 calc R U . . .
H32B H 0.608650 0.301874 0.788707 0.070 Uiso 1 1 calc R U . . .
C33 C 0.0783(3) 0.23383(18) 0.92541(17) 0.0832(10) Uani 1 1 d . . . . .
H33A H 0.106303 0.222580 0.969743 0.125 Uiso 1 1 calc R U . . .
H33B H 0.005571 0.201799 0.901562 0.125 Uiso 1 1 calc R U . . .
H33C H 0.048598 0.282104 0.934421 0.125 Uiso 1 1 calc R U . . .
C34 C 0.1959(3) 0.22594(15) 0.87887(16) 0.0683(8) Uani 1 1 d . . . . .
H34A H 0.223319 0.176669 0.868541 0.082 Uiso 1 1 calc R U . . .
H34B H 0.166776 0.236993 0.834035 0.082 Uiso 1 1 calc R U . . .
C35 C 0.3157(3) 0.27400(15) 0.91315(15) 0.0625(7) Uani 1 1 d . . . . .
H35A H 0.288280 0.323254 0.924848 0.075 Uiso 1 1 calc R U . . .
H35B H 0.347600 0.261867 0.957072 0.075 Uiso 1 1 calc R U . . .
C36 C 0.4289(3) 0.26653(13) 0.86425(14) 0.0564(7) Uani 1 1 d . . . . .
H36A H 0.392900 0.274134 0.818938 0.068 Uiso 1 1 calc R U . . .
H36B H 0.458846 0.217751 0.855586 0.068 Uiso 1 1 calc R U . . .
C37 C 0.7623(4) 0.1592(2) 1.0421(2) 0.1259(16) Uani 1 1 d . . . . .
H37A H 0.689616 0.124299 1.027058 0.189 Uiso 1 1 calc R U . . .
H37B H 0.793807 0.160624 1.090391 0.189 Uiso 1 1 calc R U . . .
H37C H 0.834792 0.146394 1.011792 0.189 Uiso 1 1 calc R U . . .
C38 C 0.7127(4) 0.2321(2) 1.03749(19) 0.0967(11) Uani 1 1 d . . . . .
H38A H 0.643514 0.245939 1.070512 0.116 Uiso 1 1 calc R U . . .
H38B H 0.787066 0.266834 1.051958 0.116 Uiso 1 1 calc R U . . .
C39 C 0.6563(3) 0.23374(16) 0.96404(15) 0.0718(8) Uani 1 1 d . . . . .
H39A H 0.580210 0.200064 0.949746 0.086 Uiso 1 1 calc R U . . .
H39B H 0.724602 0.219317 0.930601 0.086 Uiso 1 1 calc R U . . .
C40 C 0.6108(3) 0.30811(14) 0.96185(13) 0.0595(7) Uani 1 1 d . . . . .
H40A H 0.544208 0.322116 0.996363 0.071 Uiso 1 1 calc R U . . .
H40B H 0.687750 0.341123 0.976796 0.071 Uiso 1 1 calc R U . . .
C41 C 0.5486(3) 0.63857(19) 0.70061(19) 0.0941(11) Uani 1 1 d . . . . .
H41A H 0.525232 0.591505 0.705131 0.141 Uiso 1 1 calc R U . . .
H41B H 0.619922 0.659156 0.735888 0.141 Uiso 1 1 calc R U . . .
H41C H 0.578014 0.635703 0.653987 0.141 Uiso 1 1 calc R U . . .
C42 C 0.4257(3) 0.68507(18) 0.71144(16) 0.0810(9) Uani 1 1 d . . . . .
H42A H 0.393367 0.685759 0.757585 0.097 Uiso 1 1 calc R U . . .
H42B H 0.451705 0.733645 0.711216 0.097 Uiso 1 1 calc R U . . .
C43 C 0.3127(3) 0.65826(15) 0.65405(15) 0.0669(8) Uani 1 1 d . . . . .
H43A H 0.344761 0.657998 0.607931 0.080 Uiso 1 1 calc R U . . .
H43B H 0.287232 0.609537 0.653974 0.080 Uiso 1 1 calc R U . . .
C44 C 0.1910(3) 0.70391(14) 0.66525(14) 0.0611(7) Uani 1 1 d . . . . .
H44A H 0.219770 0.753177 0.669940 0.073 Uiso 1 1 calc R U . . .
H44B H 0.156420 0.700981 0.709986 0.073 Uiso 1 1 calc R U . . .
C45 C -0.1237(5) 0.4874(2) 0.7020(2) 0.151(2) Uani 1 1 d . . . . .
H45A H -0.061402 0.498205 0.743597 0.227 Uiso 1 1 calc R U . . .
H45B H -0.145480 0.437077 0.688981 0.227 Uiso 1 1 calc R U . . .
H45C H -0.204524 0.513431 0.712046 0.227 Uiso 1 1 calc R U . . .
C46 C -0.0597(4) 0.50875(18) 0.6409(2) 0.1081(14) Uani 1 1 d . . . . .
H46A H 0.019682 0.480766 0.629739 0.130 Uiso 1 1 calc R U . . .
H46B H -0.123101 0.497470 0.599043 0.130 Uiso 1 1 calc R U . . .
C47 C -0.0206(4) 0.58547(16) 0.65705(17) 0.0821(10) Uani 1 1 d . . . . .
H47A H 0.048206 0.596088 0.696493 0.098 Uiso 1 1 calc R U . . .
H47B H -0.098376 0.613575 0.671673 0.098 Uiso 1 1 calc R U . . .
C48 C 0.0325(3) 0.60676(13) 0.59418(15) 0.0610(8) Uani 1 1 d . . . . .
H48A H -0.036811 0.595707 0.555023 0.073 Uiso 1 1 calc R U . . .
H48B H 0.109269 0.577780 0.579502 0.073 Uiso 1 1 calc R U . . .
C49 C -0.4060(3) 0.75966(16) 0.56795(17) 0.0771(9) Uani 1 1 d . . . . .
H49A H -0.390312 0.769410 0.522900 0.116 Uiso 1 1 calc R U . . .
H49B H -0.471388 0.791719 0.590779 0.116 Uiso 1 1 calc R U . . .
H49C H -0.439192 0.711267 0.560507 0.116 Uiso 1 1 calc R U . . .
C50 C -0.2754(3) 0.77000(15) 0.61462(17) 0.0720(9) Uani 1 1 d . . . . .
H50A H -0.292327 0.760863 0.660298 0.086 Uiso 1 1 calc R U . . .
H50B H -0.243835 0.819330 0.623027 0.086 Uiso 1 1 calc R U . . .
C51 C -0.1664(3) 0.72183(14) 0.58248(14) 0.0599(7) Uani 1 1 d . . . . .
H51A H -0.146577 0.731881 0.537564 0.072 Uiso 1 1 calc R U . . .
H51B H -0.197942 0.672406 0.572985 0.072 Uiso 1 1 calc R U . . .
C52 C -0.0392(3) 0.73267(13) 0.63204(14) 0.0575(7) Uani 1 1 d . . . . .
H52A H -0.007723 0.781962 0.639915 0.069 Uiso 1 1 calc R U . . .
H52B H -0.061951 0.725329 0.677601 0.069 Uiso 1 1 calc R U . . .
C53 C 0.2361(5) 0.8485(2) 0.4567(3) 0.1388(18) Uani 1 1 d . . . . .
H53A H 0.159897 0.878554 0.465875 0.208 Uiso 1 1 calc R U . . .
H53B H 0.262219 0.846623 0.409606 0.208 Uiso 1 1 calc R U . . .
H53C H 0.309937 0.867674 0.490906 0.208 Uiso 1 1 calc R U . . .
C54 C 0.1986(4) 0.7744(2) 0.4624(2) 0.1000(12) Uani 1 1 d . . . . .
H54A H 0.274243 0.743760 0.450141 0.120 Uiso 1 1 calc R U . . .
H54B H 0.123290 0.755730 0.428021 0.120 Uiso 1 1 calc R U . . .
C55 C 0.1605(3) 0.77105(16) 0.53540(17) 0.0785(9) Uani 1 1 d . . . . .
H55A H 0.086283 0.802410 0.548651 0.094 Uiso 1 1 calc R U . . .
H55B H 0.236637 0.787651 0.569909 0.094 Uiso 1 1 calc R U . . .
C56 C 0.1195(3) 0.69558(14) 0.53694(14) 0.0602(7) Uani 1 1 d . . . . .
H56A H 0.045976 0.679241 0.500726 0.072 Uiso 1 1 calc R U . . .
H56B H 0.195029 0.665148 0.523710 0.072 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 S4 2.1595(8) . ?
Ni1 S1 2.1688(8) . ?
Ni1 S3 2.1717(8) . ?
Ni1 S2 2.1743(8) . ?
Ni2 S6 2.1716(7) 2_666 ?
Ni2 S6 2.1716(7) . ?
Ni2 S5 2.1724(7) . ?
Ni2 S5 2.1724(7) 2_666 ?
Ni3 S7 2.1707(8) 2_765 ?
Ni3 S7 2.1707(8) . ?
Ni3 S8 2.1755(7) . ?
Ni3 S8 2.1755(7) 2_765 ?
S1 C2 1.735(3) . ?
S2 C3 1.730(3) . ?
S3 C6 1.732(3) . ?
S4 C7 1.728(3) . ?
S5 C10 1.732(3) . ?
S6 C11 1.732(3) . ?
S7 C14 1.734(3) . ?
S8 C16 1.738(3) . ?
N1 C1 1.134(4) . ?
N2 C4 1.141(4) . ?
N3 C5 1.135(4) . ?
N4 C8 1.146(4) . ?
N5 C9 1.131(4) . ?
N6 C12 1.143(3) . ?
N7 C13 1.139(4) . ?
N8 C15 1.133(4) . ?
N9 C17 1.469(4) . ?
N9 C20 1.470(4) . ?
N9 C19 1.476(4) . ?
N9 C18 1.485(4) . ?
N10 C22 1.446(4) . ?
N10 C24 1.464(4) . ?
N10 C21 1.470(4) . ?
N10 C23 1.478(4) . ?
N11 C40 1.516(3) . ?
N11 C36 1.516(3) . ?
N11 C32 1.525(3) . ?
N11 C28 1.531(3) . ?
N12 C56 1.514(3) . ?
N12 C52 1.511(3) . ?
N12 C48 1.519(3) . ?
N12 C44 1.528(3) . ?
C1 C2 1.433(4) . ?
C2 C3 1.353(4) . ?
C3 C4 1.420(4) . ?
C5 C6 1.429(4) . ?
C6 C7 1.349(4) . ?
C7 C8 1.426(4) . ?
C9 C10 1.430(4) . ?
C10 C11 1.347(4) . ?
C11 C12 1.437(4) . ?
C13 C14 1.444(4) . ?
C14 C16 1.339(4) 2_765 ?
C15 C16 1.438(4) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.509(5) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C27 1.499(4) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.512(4) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.506(5) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 C31 1.521(4) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.520(4) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C34 1.515(4) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 C35 1.510(4) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.509(4) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 C38 1.518(5) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 C39 1.502(4) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 C40 1.519(4) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 C42 1.521(4) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 C43 1.515(4) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 C44 1.503(4) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 C46 1.523(5) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 C47 1.478(4) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 C48 1.504(4) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 C50 1.511(4) . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 C51 1.507(4) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51 C52 1.513(4) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C53 C54 1.505(5) . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 C55 1.507(4) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C55 C56 1.515(4) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?

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
S4 Ni1 S1 179.12(3) . . ?
S4 Ni1 S3 92.22(3) . . ?
S1 Ni1 S3 88.21(3) . . ?
S4 Ni1 S2 87.13(3) . . ?
S1 Ni1 S2 92.45(3) . . ?
S3 Ni1 S2 178.69(3) . . ?
S6 Ni2 S6 180.0 2_666 . ?
S6 Ni2 S5 88.06(3) 2_666 . ?
S6 Ni2 S5 91.94(3) . . ?
S6 Ni2 S5 91.94(3) 2_666 2_666 ?
S6 Ni2 S5 88.07(3) . 2_666 ?
S5 Ni2 S5 180.0 . 2_666 ?
S7 Ni3 S7 180.0 2_765 . ?
S7 Ni3 S8 91.88(3) 2_765 . ?
S7 Ni3 S8 88.12(3) . . ?
S7 Ni3 S8 88.12(3) 2_765 2_765 ?
S7 Ni3 S8 91.88(3) . 2_765 ?
S8 Ni3 S8 180.00(5) . 2_765 ?
C2 S1 Ni1 102.35(10) . . ?
C3 S2 Ni1 102.43(10) . . ?
C6 S3 Ni1 102.56(10) . . ?
C7 S4 Ni1 102.97(9) . . ?
C10 S5 Ni2 103.34(10) . . ?
C11 S6 Ni2 103.01(9) . . ?
C14 S7 Ni3 103.13(10) . . ?
C16 S8 Ni3 103.12(10) . . ?
C17 N9 C20 108.9(3) . . ?
C17 N9 C19 110.1(3) . . ?
C20 N9 C19 109.1(3) . . ?
C17 N9 C18 109.1(3) . . ?
C20 N9 C18 109.8(3) . . ?
C19 N9 C18 109.8(2) . . ?
C22 N10 C24 111.6(3) . . ?
C22 N10 C21 110.6(3) . . ?
C24 N10 C21 110.3(3) . . ?
C22 N10 C23 107.9(3) . . ?
C24 N10 C23 108.7(3) . . ?
C21 N10 C23 107.6(3) . . ?
C40 N11 C36 110.9(2) . . ?
C40 N11 C32 111.2(2) . . ?
C36 N11 C32 107.03(19) . . ?
C40 N11 C28 106.57(19) . . ?
C36 N11 C28 110.39(19) . . ?
C32 N11 C28 110.8(2) . . ?
C56 N12 C52 111.0(2) . . ?
C56 N12 C48 106.87(19) . . ?
C52 N12 C48 110.7(2) . . ?
C56 N12 C44 111.0(2) . . ?
C52 N12 C44 106.85(18) . . ?
C48 N12 C44 110.5(2) . . ?
N1 C1 C2 178.8(4) . . ?
C3 C2 C1 120.7(3) . . ?
C3 C2 S1 121.1(2) . . ?
C1 C2 S1 118.2(2) . . ?
C2 C3 C4 120.7(3) . . ?
C2 C3 S2 120.9(2) . . ?
C4 C3 S2 118.4(2) . . ?
N2 C4 C3 178.4(4) . . ?
N3 C5 C6 179.2(4) . . ?
C7 C6 C5 120.6(3) . . ?
C7 C6 S3 120.8(2) . . ?
C5 C6 S3 118.6(2) . . ?
C6 C7 C8 122.0(3) . . ?
C6 C7 S4 120.8(2) . . ?
C8 C7 S4 117.1(2) . . ?
N4 C8 C7 177.6(3) . . ?
N5 C9 C10 177.6(3) . . ?
C11 C10 C9 121.3(2) . . ?
C11 C10 S5 120.4(2) . . ?
C9 C10 S5 118.1(2) . . ?
C10 C11 C12 120.4(3) . . ?
C10 C11 S6 121.2(2) . . ?
C12 C11 S6 118.3(2) . . ?
N6 C12 C11 178.3(3) . . ?
N7 C13 C14 179.3(4) . . ?
C16 C14 C13 121.6(3) 2_765 . ?
C16 C14 S7 121.2(2) 2_765 . ?
C13 C14 S7 117.2(2) . . ?
N8 C15 C16 177.4(3) . . ?
C14 C16 C15 121.3(3) 2_765 . ?
C14 C16 S8 120.7(2) 2_765 . ?
C15 C16 S8 117.9(2) . . ?
N9 C17 H17A 109.5 . . ?
N9 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N9 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N9 C18 H18A 109.5 . . ?
N9 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N9 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N9 C19 H19A 109.5 . . ?
N9 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N9 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N9 C20 H20A 109.5 . . ?
N9 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N9 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N10 C21 H21A 109.5 . . ?
N10 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N10 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N10 C22 H22A 109.5 . . ?
N10 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N10 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N10 C23 H23A 109.5 . . ?
N10 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N10 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N10 C24 H24A 109.5 . . ?
N10 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N10 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 C25 113.0(3) . . ?
C27 C26 H26A 109.0 . . ?
C25 C26 H26A 109.0 . . ?
C27 C26 H26B 109.0 . . ?
C25 C26 H26B 109.0 . . ?
H26A C26 H26B 107.8 . . ?
C26 C27 C28 111.3(3) . . ?
C26 C27 H27A 109.4 . . ?
C28 C27 H27A 109.4 . . ?
C26 C27 H27B 109.4 . . ?
C28 C27 H27B 109.4 . . ?
H27A C27 H27B 108.0 . . ?
C27 C28 N11 115.8(2) . . ?
C27 C28 H28A 108.3 . . ?
N11 C28 H28A 108.3 . . ?
C27 C28 H28B 108.3 . . ?
N11 C28 H28B 108.3 . . ?
H28A C28 H28B 107.4 . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C30 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C29 C30 C31 112.2(3) . . ?
C29 C30 H30A 109.2 . . ?
C31 C30 H30A 109.2 . . ?
C29 C30 H30B 109.2 . . ?
C31 C30 H30B 109.2 . . ?
H30A C30 H30B 107.9 . . ?
C32 C31 C30 110.8(2) . . ?
C32 C31 H31A 109.5 . . ?
C30 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 108.1 . . ?
C31 C32 N11 116.2(2) . . ?
C31 C32 H32A 108.2 . . ?
N11 C32 H32A 108.2 . . ?
C31 C32 H32B 108.2 . . ?
N11 C32 H32B 108.2 . . ?
H32A C32 H32B 107.4 . . ?
C34 C33 H33A 109.5 . . ?
C34 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C34 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 C33 112.8(3) . . ?
C35 C34 H34A 109.0 . . ?
C33 C34 H34A 109.0 . . ?
C35 C34 H34B 109.0 . . ?
C33 C34 H34B 109.0 . . ?
H34A C34 H34B 107.8 . . ?
C36 C35 C34 111.2(2) . . ?
C36 C35 H35A 109.4 . . ?
C34 C35 H35A 109.4 . . ?
C36 C35 H35B 109.4 . . ?
C34 C35 H35B 109.4 . . ?
H35A C35 H35B 108.0 . . ?
C35 C36 N11 116.3(2) . . ?
C35 C36 H36A 108.2 . . ?
N11 C36 H36A 108.2 . . ?
C35 C36 H36B 108.2 . . ?
N11 C36 H36B 108.2 . . ?
H36A C36 H36B 107.4 . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C38 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 C37 113.0(3) . . ?
C39 C38 H38A 109.0 . . ?
C37 C38 H38A 109.0 . . ?
C39 C38 H38B 109.0 . . ?
C37 C38 H38B 109.0 . . ?
H38A C38 H38B 107.8 . . ?
C38 C39 C40 110.9(3) . . ?
C38 C39 H39A 109.4 . . ?
C40 C39 H39A 109.4 . . ?
C38 C39 H39B 109.4 . . ?
C40 C39 H39B 109.4 . . ?
H39A C39 H39B 108.0 . . ?
N11 C40 C39 115.8(2) . . ?
N11 C40 H40A 108.3 . . ?
C39 C40 H40A 108.3 . . ?
N11 C40 H40B 108.3 . . ?
C39 C40 H40B 108.3 . . ?
H40A C40 H40B 107.4 . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C42 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C43 C42 C41 112.0(3) . . ?
C43 C42 H42A 109.2 . . ?
C41 C42 H42A 109.2 . . ?
C43 C42 H42B 109.2 . . ?
C41 C42 H42B 109.2 . . ?
H42A C42 H42B 107.9 . . ?
C44 C43 C42 111.9(2) . . ?
C44 C43 H43A 109.2 . . ?
C42 C43 H43A 109.2 . . ?
C44 C43 H43B 109.2 . . ?
C42 C43 H43B 109.2 . . ?
H43A C43 H43B 107.9 . . ?
C43 C44 N12 115.9(2) . . ?
C43 C44 H44A 108.3 . . ?
N12 C44 H44A 108.3 . . ?
C43 C44 H44B 108.3 . . ?
N12 C44 H44B 108.3 . . ?
H44A C44 H44B 107.4 . . ?
C46 C45 H45A 109.5 . . ?
C46 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C46 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C46 C45 113.1(4) . . ?
C47 C46 H46A 109.0 . . ?
C45 C46 H46A 109.0 . . ?
C47 C46 H46B 109.0 . . ?
C45 C46 H46B 109.0 . . ?
H46A C46 H46B 107.8 . . ?
C46 C47 C48 112.3(3) . . ?
C46 C47 H47A 109.1 . . ?
C48 C47 H47A 109.1 . . ?
C46 C47 H47B 109.1 . . ?
C48 C47 H47B 109.1 . . ?
H47A C47 H47B 107.9 . . ?
C47 C48 N12 115.3(2) . . ?
C47 C48 H48A 108.4 . . ?
N12 C48 H48A 108.4 . . ?
C47 C48 H48B 108.4 . . ?
N12 C48 H48B 108.4 . . ?
H48A C48 H48B 107.5 . . ?
C50 C49 H49A 109.5 . . ?
C50 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C50 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C49 C50 C51 113.0(2) . . ?
C49 C50 H50A 109.0 . . ?
C51 C50 H50A 109.0 . . ?
C49 C50 H50B 109.0 . . ?
C51 C50 H50B 109.0 . . ?
H50A C50 H50B 107.8 . . ?
C50 C51 C52 111.0(2) . . ?
C50 C51 H51A 109.4 . . ?
C52 C51 H51A 109.4 . . ?
C50 C51 H51B 109.4 . . ?
C52 C51 H51B 109.4 . . ?
H51A C51 H51B 108.0 . . ?
N12 C52 C51 115.9(2) . . ?
N12 C52 H52A 108.3 . . ?
C51 C52 H52A 108.3 . . ?
N12 C52 H52B 108.3 . . ?
C51 C52 H52B 108.3 . . ?
H52A C52 H52B 107.4 . . ?
C54 C53 H53A 109.5 . . ?
C54 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C54 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C53 C54 C55 113.7(3) . . ?
C53 C54 H54A 108.8 . . ?
C55 C54 H54A 108.8 . . ?
C53 C54 H54B 108.8 . . ?
C55 C54 H54B 108.8 . . ?
H54A C54 H54B 107.7 . . ?
C54 C55 C56 111.1(3) . . ?
C54 C55 H55A 109.4 . . ?
C56 C55 H55A 109.4 . . ?
C54 C55 H55B 109.4 . . ?
C56 C55 H55B 109.4 . . ?
H55A C55 H55B 108.0 . . ?
N12 C56 C55 116.6(2) . . ?
N12 C56 H56A 108.1 . . ?
C55 C56 H56A 108.1 . . ?
N12 C56 H56B 108.1 . . ?
C55 C56 H56B 108.1 . . ?
H56A C56 H56B 107.3 . . ?

_refine_diff_density_max         0.300
_refine_diff_density_min         -0.232
_refine_diff_density_rms         0.045

