# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2021

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

data_1
_audit_block_doi                 10.5517/ccdc.csd.cc26qv2w
_database_code_depnum_ccdc_archive 'CCDC 2047738'
loop_
_audit_author_name
_audit_author_address
'Xuan-Rong Chen'
;yancheng teachers university
China
;
_audit_update_record             
;
2021-02-23 deposited with the CCDC.	2021-03-03 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            'C16 H22 N3 Ni S7'
_chemical_formula_weight         539.49

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                   8.1031(10)
_cell_length_b                   11.6725(16)
_cell_length_c                   12.8496(16)
_cell_angle_alpha                99.194(4)
_cell_angle_beta                 94.784(4)
_cell_angle_gamma                97.260(4)
_cell_volume                     1183.4(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5416
_cell_measurement_theta_min      1.61
_cell_measurement_theta_max      27.60

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_F_000             558
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    1.445
_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                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16355
_diffrn_reflns_av_unetI/netI     0.0559
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.614
_diffrn_reflns_theta_max         27.598
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             5416
_reflns_number_gt                3411
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0418P)²+0.2140P] 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         5416
_refine_ls_number_parameters     248
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0956
_refine_ls_R_factor_gt           0.0446
_refine_ls_wR_factor_ref         0.1000
_refine_ls_wR_factor_gt          0.0852
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.012
_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 0.36092(4) 0.03517(3) 0.11688(3) 0.04382(13) Uani 1 1 d . . . . .
S1 S 0.23651(11) 0.23207(8) -0.16844(6) 0.0666(2) Uani 1 1 d . . . . .
S2 S 0.53520(10) 0.36122(7) -0.04383(7) 0.0680(2) Uani 1 1 d . . . . .
S3 S 0.39692(15) 0.45206(10) -0.22920(9) 0.1004(4) Uani 1 1 d . . . . .
S4 S 0.21016(9) 0.04871(7) -0.02637(6) 0.0545(2) Uani 1 1 d . . . . .
S5 S 0.53061(9) 0.19227(7) 0.11029(6) 0.0584(2) Uani 1 1 d . . . . .
S6 S 0.19220(9) -0.11848(6) 0.12988(6) 0.0564(2) Uani 1 1 d . . . . .
S7 S 0.51371(9) 0.02441(7) 0.25735(6) 0.0623(2) Uani 1 1 d . . . . .
N1 N 0.1308(4) -0.3438(3) 0.3033(3) 0.1006(11) Uani 1 1 d . . . . .
N2 N 0.5658(5) -0.1568(3) 0.4615(3) 0.1160(12) Uani 1 1 d . . . . .
N3 N 0.9495(3) 0.72725(19) 0.66601(17) 0.0461(5) Uani 1 1 d . . . . .
C1 C 0.4483(3) 0.2360(2) -0.0002(2) 0.0507(7) Uani 1 1 d . . . . .
C2 C 0.3085(3) 0.1741(2) -0.0596(2) 0.0490(7) Uani 1 1 d . . . . .
C3 C 0.3901(4) 0.3527(3) -0.1523(3) 0.0646(8) Uani 1 1 d . . . . .
C4 C 0.2787(4) -0.1616(2) 0.2423(2) 0.0524(7) Uani 1 1 d . . . . .
C5 C 0.4196(4) -0.0994(3) 0.2976(2) 0.0523(7) Uani 1 1 d . . . . .
C6 C 0.4981(4) -0.1327(3) 0.3898(3) 0.0710(9) Uani 1 1 d . . . . .
C7 C 0.1949(4) -0.2642(3) 0.2756(3) 0.0663(9) Uani 1 1 d . . . . .
C8 C 0.7618(4) 0.7189(3) 0.6388(3) 0.0714(9) Uani 1 1 d . . . . .
H8A H 0.7134 0.7474 0.7028 0.086 Uiso 1 1 calc R U . . .
H8B H 0.7421 0.7711 0.5889 0.086 Uiso 1 1 calc R U . . .
C9 C 0.6706(4) 0.5996(3) 0.5927(3) 0.0960(12) Uani 1 1 d . . . . .
H9A H 0.7102 0.5726 0.5260 0.144 Uiso 1 1 calc R U . . .
H9B H 0.5529 0.6034 0.5820 0.144 Uiso 1 1 calc R U . . .
H9C H 0.6903 0.5462 0.6405 0.144 Uiso 1 1 calc R U . . .
C10 C 0.9883(4) 0.6548(3) 0.7488(2) 0.0595(8) Uani 1 1 d . . . . .
H10A H 0.9539 0.5730 0.7178 0.071 Uiso 1 1 calc R U . . .
H10B H 1.1088 0.6656 0.7658 0.071 Uiso 1 1 calc R U . . .
C11 C 0.9115(5) 0.6782(4) 0.8495(3) 0.0958(13) Uani 1 1 d . . . . .
H11A H 0.7907 0.6666 0.8343 0.115 Uiso 1 1 calc R U . . .
H11B H 0.9466 0.7592 0.8827 0.115 Uiso 1 1 calc R U . . .
C12 C 0.9597(5) 0.6002(4) 0.9239(3) 0.1003(13) Uani 1 1 d . . . . .
H12A H 0.9292 0.5198 0.8902 0.150 Uiso 1 1 calc R U . . .
H12B H 0.9028 0.6144 0.9863 0.150 Uiso 1 1 calc R U . . .
H12C H 1.0784 0.6157 0.9434 0.150 Uiso 1 1 calc R U . . .
C13 C 1.0182(4) 0.8551(3) 0.7088(3) 0.0717(9) Uani 1 1 d . . . . .
H13A H 0.9583 0.8818 0.7683 0.086 Uiso 1 1 calc R U . . .
H13B H 1.1346 0.8593 0.7357 0.086 Uiso 1 1 calc R U . . .
C14 C 1.0079(5) 0.9387(3) 0.6316(3) 0.1014(13) Uani 1 1 d . . . . .
H14A H 1.0674 0.9142 0.5723 0.152 Uiso 1 1 calc R U . . .
H14B H 1.0569 1.0161 0.6660 0.152 Uiso 1 1 calc R U . . .
H14C H 0.8928 0.9393 0.6072 0.152 Uiso 1 1 calc R U . . .
C15 C 1.0267(4) 0.6825(3) 0.5676(2) 0.0673(9) Uani 1 1 d . . . . .
H15A H 0.9947 0.7260 0.5126 0.081 Uiso 1 1 calc R U . . .
H15B H 0.9800 0.6010 0.5433 0.081 Uiso 1 1 calc R U . . .
C16 C 1.2155(4) 0.6913(4) 0.5804(3) 0.0960(13) Uani 1 1 d . . . . .
H16A H 1.2637 0.7719 0.6028 0.144 Uiso 1 1 calc R U . . .
H16B H 1.2534 0.6615 0.5139 0.144 Uiso 1 1 calc R U . . .
H16C H 1.2490 0.6463 0.6327 0.144 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 S7 2.1321(8) . ?
Ni1 S6 2.1512(8) . ?
Ni1 S4 2.1615(8) . ?
Ni1 S5 2.1661(8) . ?
S1 C3 1.731(3) . ?
S1 C2 1.738(3) . ?
S2 C3 1.728(3) . ?
S2 C1 1.736(3) . ?
S3 C3 1.639(3) . ?
S4 C2 1.709(3) . ?
S5 C1 1.697(3) . ?
S6 C4 1.727(3) . ?
S7 C5 1.722(3) . ?
N1 C7 1.131(4) . ?
N2 C6 1.125(4) . ?
N3 C10 1.499(3) . ?
N3 C15 1.506(3) . ?
N3 C8 1.519(3) . ?
N3 C13 1.522(4) . ?
C1 C2 1.364(4) . ?
C4 C5 1.351(4) . ?
C4 C7 1.443(4) . ?
C5 C6 1.430(4) . ?
C8 C9 1.496(4) . ?
C10 C11 1.484(4) . ?
C11 C12 1.484(5) . ?
C13 C14 1.503(4) . ?
C15 C16 1.513(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
S7 Ni1 S6 92.47(3) . . ?
S7 Ni1 S4 178.79(3) . . ?
S6 Ni1 S4 88.70(3) . . ?
S7 Ni1 S5 85.96(3) . . ?
S6 Ni1 S5 177.78(3) . . ?
S4 Ni1 S5 92.87(3) . . ?
C3 S1 C2 97.26(14) . . ?
C3 S2 C1 97.22(14) . . ?
C2 S4 Ni1 102.08(10) . . ?
C1 S5 Ni1 102.36(10) . . ?
C4 S6 Ni1 103.07(10) . . ?
C5 S7 Ni1 103.77(10) . . ?
C10 N3 C15 108.7(2) . . ?
C10 N3 C8 110.9(2) . . ?
C15 N3 C8 108.9(2) . . ?
C10 N3 C13 109.1(2) . . ?
C15 N3 C13 111.2(2) . . ?
C8 N3 C13 108.0(2) . . ?
C2 C1 S5 121.3(2) . . ?
C2 C1 S2 116.3(2) . . ?
S5 C1 S2 122.43(18) . . ?
C1 C2 S4 121.4(2) . . ?
C1 C2 S1 115.9(2) . . ?
S4 C2 S1 122.75(17) . . ?
S3 C3 S2 122.5(2) . . ?
S3 C3 S1 124.1(2) . . ?
S2 C3 S1 113.38(17) . . ?
C5 C4 C7 121.5(3) . . ?
C5 C4 S6 120.4(2) . . ?
C7 C4 S6 118.1(2) . . ?
C4 C5 C6 122.6(3) . . ?
C4 C5 S7 120.3(2) . . ?
C6 C5 S7 117.1(2) . . ?
N2 C6 C5 177.3(4) . . ?
N1 C7 C4 178.8(4) . . ?
C9 C8 N3 116.3(3) . . ?
C11 C10 N3 117.4(2) . . ?
C10 C11 C12 111.7(3) . . ?
C14 C13 N3 116.3(3) . . ?
N3 C15 C16 115.3(3) . . ?

_refine_diff_density_max         0.333
_refine_diff_density_min         -0.295
_refine_diff_density_rms         0.066

####################################################################### 
# 
# 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
_audit_block_doi                 10.5517/ccdc.csd.cc26qv3x
_database_code_depnum_ccdc_archive 'CCDC 2047739'
loop_
_audit_author_name
_audit_author_address
'Xuan-Rong Chen'
;yancheng teachers university
China
;
_audit_update_record             
;
2021-02-23 deposited with the CCDC.	2021-03-03 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            'C16 H22 N3 Ni S7'
_chemical_formula_weight         539.49

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'

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

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

_cell_length_a                   17.878(2)
_cell_length_b                   17.576(2)
_cell_length_c                   7.5597(8)
_cell_angle_alpha                90
_cell_angle_beta                 98.828(3)
_cell_angle_gamma                90
_cell_volume                     2347.3(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5361
_cell_measurement_theta_min      1.63
_cell_measurement_theta_max      27.60

_exptl_crystal_description       needle
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_F_000             1116
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    1.457
_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                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35822
_diffrn_reflns_av_unetI/netI     0.0398
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         1.634
_diffrn_reflns_theta_max         27.598
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5361
_reflns_number_gt                3850
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.996
_reflns_Friedel_fraction_max     0.995
_reflns_Friedel_fraction_full    1.000

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0857P)²] 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_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.62(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5361
_refine_ls_number_parameters     249
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0884
_refine_ls_R_factor_gt           0.0543
_refine_ls_wR_factor_ref         0.1360
_refine_ls_wR_factor_gt          0.1214
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.043
_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 0.70080(6) 0.44789(4) 0.44148(13) 0.0460(2) Uani 1 1 d . . . . .
S1 S 0.62354(10) 0.35833(12) 0.3413(3) 0.0565(6) Uani 1 1 d . . . . .
S2 S 0.62100(11) 0.53498(13) 0.3440(2) 0.0565(5) Uani 1 1 d . . . . .
S3 S 0.78236(11) 0.36094(12) 0.5408(3) 0.0538(5) Uani 1 1 d . . . . .
S4 S 0.77659(12) 0.53880(12) 0.5408(3) 0.0537(5) Uani 1 1 d . . . . .
S5 S 0.94317(12) 0.37373(12) 0.7350(3) 0.0648(6) Uani 1 1 d . . . . .
S6 S 0.93623(12) 0.53731(12) 0.7390(3) 0.0616(6) Uani 1 1 d . . . . .
S7 S 1.07690(15) 0.46225(16) 0.9061(4) 0.0929(8) Uani 1 1 d . . . . .
N1 N 0.4278(5) 0.3285(6) 0.1125(15) 0.113(3) Uani 1 1 d . . . . .
N2 N 0.4266(6) 0.5590(6) 0.1030(16) 0.121(4) Uani 1 1 d . . . . .
C1 C 0.4793(5) 0.3659(6) 0.1668(13) 0.072(3) Uani 1 1 d . . . . .
C2 C 0.5428(4) 0.4070(5) 0.2458(10) 0.058(2) Uani 1 1 d . . . . .
C3 C 0.5434(4) 0.4848(5) 0.2481(10) 0.060(2) Uani 1 1 d . . . . .
C4 C 0.4777(5) 0.5268(6) 0.1649(12) 0.072(3) Uani 1 1 d . . . . .
C5 C 0.8587(4) 0.4138(4) 0.6357(10) 0.0434(16) Uani 1 1 d . . . . .
C6 C 0.8561(4) 0.4913(4) 0.6351(9) 0.0463(17) Uani 1 1 d . . . . .
C7 C 0.9915(5) 0.4585(4) 0.8017(12) 0.065(2) Uani 1 1 d . . . . .
N3 N 0.7389(3) 0.1837(3) 0.9926(7) 0.0356(11) Uani 1 1 d . . . . .
C8 C 0.6546(3) 0.1923(4) 0.9319(9) 0.0491(16) Uani 1 1 d . . . . .
H8A H 0.6327 0.1419 0.9150 0.059 Uiso 1 1 calc R U . . .
H8B H 0.6329 0.2164 1.0278 0.059 Uiso 1 1 calc R U . . .
C9 C 0.6305(4) 0.2373(5) 0.7627(12) 0.067(2) Uani 1 1 d . . . . .
H9A H 0.6522 0.2879 0.7763 0.081 Uiso 1 1 calc R U . . .
H9B H 0.6494 0.2127 0.6636 0.081 Uiso 1 1 calc R U . . .
C10 C 0.5465(5) 0.2429(6) 0.7230(15) 0.094(3) Uani 1 1 d . . . . .
H10A H 0.5253 0.1930 0.7014 0.141 Uiso 1 1 calc R U . . .
H10B H 0.5324 0.2740 0.6187 0.141 Uiso 1 1 calc R U . . .
H10C H 0.5277 0.2654 0.8231 0.141 Uiso 1 1 calc R U . . .
C11 C 0.7729(4) 0.2613(4) 1.0371(9) 0.0454(15) Uani 1 1 d . . . . .
H11A H 0.7451 0.2859 1.1216 0.055 Uiso 1 1 calc R U . . .
H11B H 0.7663 0.2918 0.9288 0.055 Uiso 1 1 calc R U . . .
C12 C 0.8560(4) 0.2609(5) 1.1152(13) 0.068(2) Uani 1 1 d . . . . .
H12A H 0.8642 0.2269 1.2158 0.102 Uiso 1 1 calc R U . . .
H12B H 0.8715 0.3113 1.1536 0.102 Uiso 1 1 calc R U . . .
H12C H 0.8852 0.2441 1.0259 0.102 Uiso 1 1 calc R U . . .
C13 C 0.7503(4) 0.1321(3) 1.1554(8) 0.0488(15) Uani 1 1 d . . . . .
H13A H 0.7201 0.0866 1.1273 0.059 Uiso 1 1 calc R U . . .
H13B H 0.8029 0.1166 1.1778 0.059 Uiso 1 1 calc R U . . .
C14 C 0.7301(5) 0.1661(5) 1.3250(9) 0.069(2) Uani 1 1 d . . . . .
H14A H 0.7599 0.2110 1.3554 0.104 Uiso 1 1 calc R U . . .
H14B H 0.7403 0.1298 1.4205 0.104 Uiso 1 1 calc R U . . .
H14C H 0.6774 0.1792 1.3072 0.104 Uiso 1 1 calc R U . . .
C15 C 0.7772(4) 0.1481(3) 0.8494(9) 0.0475(14) Uani 1 1 d . . . . .
H15A H 0.7710 0.1819 0.7467 0.057 Uiso 1 1 calc R U . . .
H15B H 0.8310 0.1448 0.8937 0.057 Uiso 1 1 calc R U . . .
C16 C 0.7499(5) 0.0709(4) 0.7874(11) 0.070(2) Uani 1 1 d . . . . .
H16A H 0.7556 0.0366 0.8874 0.105 Uiso 1 1 calc R U . . .
H16B H 0.7791 0.0527 0.6995 0.105 Uiso 1 1 calc R U . . .
H16C H 0.6975 0.0737 0.7354 0.105 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 2.145(2) . ?
Ni1 S1 2.154(2) . ?
Ni1 S4 2.154(2) . ?
Ni1 S3 2.165(2) . ?
S1 C2 1.737(8) . ?
S2 C3 1.708(9) . ?
S3 C5 1.715(7) . ?
S4 C6 1.708(7) . ?
S5 C5 1.730(7) . ?
S5 C7 1.757(9) . ?
S6 C7 1.725(8) . ?
S6 C6 1.726(7) . ?
S7 C7 1.609(10) . ?
N1 C1 1.155(13) . ?
N2 C4 1.114(12) . ?
C1 C2 1.399(14) . ?
C2 C3 1.369(14) . ?
C3 C4 1.446(11) . ?
C5 C6 1.362(11) . ?
N3 C15 1.503(8) . ?
N3 C11 1.511(8) . ?
N3 C8 1.515(7) . ?
N3 C13 1.516(7) . ?
C8 C9 1.508(10) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.489(10) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.512(10) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.508(9) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.493(10) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S2 Ni1 S1 92.51(10) . . ?
S2 Ni1 S4 86.56(7) . . ?
S1 Ni1 S4 179.06(10) . . ?
S2 Ni1 S3 179.34(11) . . ?
S1 Ni1 S3 88.14(6) . . ?
S4 Ni1 S3 92.78(10) . . ?
C2 S1 Ni1 103.5(3) . . ?
C3 S2 Ni1 103.4(3) . . ?
C5 S3 Ni1 102.3(3) . . ?
C6 S4 Ni1 102.8(3) . . ?
C5 S5 C7 97.9(4) . . ?
C7 S6 C6 98.6(4) . . ?
N1 C1 C2 174.9(11) . . ?
C3 C2 C1 121.7(7) . . ?
C3 C2 S1 118.9(6) . . ?
C1 C2 S1 119.5(7) . . ?
C2 C3 C4 120.0(8) . . ?
C2 C3 S2 121.7(5) . . ?
C4 C3 S2 118.3(7) . . ?
N2 C4 C3 179.0(11) . . ?
C6 C5 S3 121.1(5) . . ?
C6 C5 S5 115.8(5) . . ?
S3 C5 S5 123.1(5) . . ?
C5 C6 S4 121.1(5) . . ?
C5 C6 S6 116.2(5) . . ?
S4 C6 S6 122.7(4) . . ?
S7 C7 S6 124.2(5) . . ?
S7 C7 S5 124.3(5) . . ?
S6 C7 S5 111.5(5) . . ?
C15 N3 C11 108.9(5) . . ?
C15 N3 C8 111.5(5) . . ?
C11 N3 C8 108.9(5) . . ?
C15 N3 C13 108.5(5) . . ?
C11 N3 C13 111.1(5) . . ?
C8 N3 C13 108.0(5) . . ?
C9 C8 N3 116.8(5) . . ?
C9 C8 H8A 108.1 . . ?
N3 C8 H8A 108.1 . . ?
C9 C8 H8B 108.1 . . ?
N3 C8 H8B 108.1 . . ?
H8A C8 H8B 107.3 . . ?
C10 C9 C8 110.7(7) . . ?
C10 C9 H9A 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
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 . . ?
N3 C11 C12 114.8(6) . . ?
N3 C11 H11A 108.6 . . ?
C12 C11 H11A 108.6 . . ?
N3 C11 H11B 108.6 . . ?
C12 C11 H11B 108.6 . . ?
H11A C11 H11B 107.5 . . ?
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 . . ?
C14 C13 N3 115.7(5) . . ?
C14 C13 H13A 108.3 . . ?
N3 C13 H13A 108.3 . . ?
C14 C13 H13B 108.3 . . ?
N3 C13 H13B 108.3 . . ?
H13A C13 H13B 107.4 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 N3 116.2(6) . . ?
C16 C15 H15A 108.2 . . ?
N3 C15 H15A 108.2 . . ?
C16 C15 H15B 108.2 . . ?
N3 C15 H15B 108.2 . . ?
H15A C15 H15B 107.4 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 S1 C2 C3 1.2(6) . . . . ?
Ni1 S1 C2 C1 -179.6(6) . . . . ?
C1 C2 C3 C4 -1.0(10) . . . . ?
S1 C2 C3 C4 178.2(6) . . . . ?
C1 C2 C3 S2 -179.8(7) . . . . ?
S1 C2 C3 S2 -0.6(8) . . . . ?
Ni1 S2 C3 C2 -0.3(6) . . . . ?
Ni1 S2 C3 C4 -179.2(5) . . . . ?
Ni1 S3 C5 C6 0.5(6) . . . . ?
Ni1 S3 C5 S5 -178.8(4) . . . . ?
C7 S5 C5 C6 1.5(6) . . . . ?
C7 S5 C5 S3 -179.1(5) . . . . ?
S3 C5 C6 S4 0.3(8) . . . . ?
S5 C5 C6 S4 179.7(4) . . . . ?
S3 C5 C6 S6 178.8(4) . . . . ?
S5 C5 C6 S6 -1.8(7) . . . . ?
Ni1 S4 C6 C5 -1.0(6) . . . . ?
Ni1 S4 C6 S6 -179.3(4) . . . . ?
C7 S6 C6 C5 1.2(6) . . . . ?
C7 S6 C6 S4 179.6(4) . . . . ?
C6 S6 C7 S7 179.2(5) . . . . ?
C6 S6 C7 S5 -0.1(5) . . . . ?
C5 S5 C7 S7 -179.9(5) . . . . ?
C5 S5 C7 S6 -0.6(5) . . . . ?
C15 N3 C8 C9 -56.8(8) . . . . ?
C11 N3 C8 C9 63.4(8) . . . . ?
C13 N3 C8 C9 -175.8(6) . . . . ?
N3 C8 C9 C10 -178.3(7) . . . . ?
C15 N3 C11 C12 -63.3(7) . . . . ?
C8 N3 C11 C12 174.9(6) . . . . ?
C13 N3 C11 C12 56.1(8) . . . . ?
C15 N3 C13 C14 167.6(6) . . . . ?
C11 N3 C13 C14 47.9(8) . . . . ?
C8 N3 C13 C14 -71.4(7) . . . . ?
C11 N3 C15 C16 -179.4(6) . . . . ?
C8 N3 C15 C16 -59.2(7) . . . . ?
C13 N3 C15 C16 59.5(7) . . . . ?

_refine_diff_density_max         1.234
_refine_diff_density_min         -0.430
_refine_diff_density_rms         0.104

