# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_HV_30C_a
_database_code_depnum_ccdc_archive 'CCDC 2236097'
loop_
_audit_author_name
_audit_author_address
xulei
;Nanjing Tech University
China
;
_audit_update_record             
;
2023-03-09 deposited with the CCDC.	2023-06-05 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            'C32 H38 N6 Ni S4'
_chemical_formula_weight         693.63

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                   7.3761(7)
_cell_length_b                   8.4798(7)
_cell_length_c                   14.8502(14)
_cell_angle_alpha                91.382(3)
_cell_angle_beta                 92.267(3)
_cell_angle_gamma                107.566(3)
_cell_volume                     884.21(14)
_cell_formula_units_Z            1
_cell_measurement_temperature    303(2)
_cell_measurement_reflns_used    3418
_cell_measurement_theta_min      2.5212
_cell_measurement_theta_max      23.4432

_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_F_000             364
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.815
_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      303(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            11624
_diffrn_reflns_av_unetI/netI     0.0765
_diffrn_reflns_av_R_equivalents  0.0665
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.521
_diffrn_reflns_theta_max         25.247
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             3186
_reflns_number_gt                1945
_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)+(0.0835P)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_number_reflns         3186
_refine_ls_number_parameters     196
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.1155
_refine_ls_R_factor_gt           0.0593
_refine_ls_wR_factor_ref         0.1553
_refine_ls_wR_factor_gt          0.1414
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.024
_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 0.0000 0.0000 1.0000 0.0607(3) Uani 1 2 d S . P . .
S1 S 0.22120(16) 0.00445(14) 0.90734(7) 0.0757(4) Uani 1 1 d . . . . .
S2 S -0.05763(16) 0.21009(13) 0.93891(7) 0.0734(4) Uani 1 1 d . . . . .
N1 N 0.4980(7) 0.2550(6) 0.7313(3) 0.1300(18) Uani 1 1 d . . . . .
N2 N 0.1267(6) 0.5290(5) 0.7734(3) 0.0938(12) Uani 1 1 d . . . . .
N3 N 0.3039(5) 0.2417(4) 0.1754(2) 0.0706(9) Uani 1 1 d . . . . .
C1 C 0.3787(7) 0.2199(6) 0.7805(3) 0.0834(13) Uani 1 1 d . . . . .
C2 C 0.2350(5) 0.1769(5) 0.8455(2) 0.0652(11) Uani 1 1 d . . . . .
C3 C 0.1125(6) 0.2667(5) 0.8588(2) 0.0632(10) Uani 1 1 d . . . . .
C4 C 0.1210(6) 0.4114(6) 0.8098(3) 0.0697(11) Uani 1 1 d . . . . .
C5 C 0.4390(6) 0.2113(5) 0.1272(3) 0.0749(12) Uani 1 1 d . . . . .
H5A H 0.4812 0.1212 0.1403 0.090 Uiso 1 1 calc R U . . .
C6 C 0.5162(6) 0.3105(5) 0.0588(3) 0.0717(11) Uani 1 1 d . . . . .
H6A H 0.6105 0.2867 0.0262 0.086 Uiso 1 1 calc R U . . .
C7 C 0.4579(5) 0.4445(5) 0.0370(2) 0.0617(10) Uani 1 1 d . . . . .
C8 C 0.3142(6) 0.4712(6) 0.0871(3) 0.0825(13) Uani 1 1 d . . . . .
H8A H 0.2675 0.5591 0.0746 0.099 Uiso 1 1 calc R U . . .
C9 C 0.2416(7) 0.3683(6) 0.1548(3) 0.0867(13) Uani 1 1 d . . . . .
H9A H 0.1451 0.3875 0.1876 0.104 Uiso 1 1 calc R U . . .
C10 C 0.2215(7) 0.1351(6) 0.2498(3) 0.0869(13) Uani 1 1 d . U . . .
H10A H 0.2432 0.0286 0.2415 0.104 Uiso 1 1 calc R U . . .
H10B H 0.0851 0.1167 0.2483 0.104 Uiso 1 1 calc R U . . .
C11 C 0.3079(9) 0.2118(8) 0.3409(3) 0.130(2) Uani 1 1 d . U . . .
H11A H 0.3087 0.3264 0.3441 0.156 Uiso 1 1 calc R U . . .
H11B H 0.2286 0.1542 0.3877 0.156 Uiso 1 1 calc R U . . .
C12 C 0.5054(9) 0.2053(10) 0.3585(4) 0.156(3) Uani 1 1 d . . . . .
H12A H 0.5863 0.2741 0.3156 0.188 Uiso 1 1 calc R U . . .
H12B H 0.5060 0.0925 0.3468 0.188 Uiso 1 1 calc R U . . .
C13 C 0.5921(10) 0.2593(9) 0.4513(4) 0.148(3) Uani 1 1 d . . . . .
H13A H 0.5047 0.2005 0.4950 0.177 Uiso 1 1 calc R U . . .
H13B H 0.6082 0.3765 0.4605 0.177 Uiso 1 1 calc R U . . .
C14 C 0.7809(10) 0.2299(9) 0.4683(4) 0.142(3) Uani 1 1 d . . . . .
H14A H 0.7651 0.1138 0.4551 0.170 Uiso 1 1 calc R U . . .
H14B H 0.8689 0.2933 0.4261 0.170 Uiso 1 1 calc R U . . .
C15 C 0.8672(10) 0.2720(10) 0.5590(4) 0.142(2) Uani 1 1 d . . . . .
H15A H 0.8879 0.3889 0.5721 0.171 Uiso 1 1 calc R U . . .
H15B H 0.7798 0.2102 0.6019 0.171 Uiso 1 1 calc R U . . .
C16 C 1.0452(11) 0.2368(9) 0.5703(4) 0.160(3) Uani 1 1 d . . . . .
H16A H 1.0961 0.2666 0.6310 0.241 Uiso 1 1 calc R U . . .
H16B H 1.0252 0.1208 0.5587 0.241 Uiso 1 1 calc R U . . .
H16C H 1.1333 0.2995 0.5289 0.241 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 2.1638(10) 2_557 ?
Ni1 S2 2.1638(10) . ?
Ni1 S1 2.1679(10) 2_557 ?
Ni1 S1 2.1679(10) . ?
S1 C2 1.724(4) . ?
S2 C3 1.733(4) . ?
N1 C1 1.141(6) . ?
N2 C4 1.136(5) . ?
N3 C9 1.326(5) . ?
N3 C5 1.332(5) . ?
N3 C10 1.476(5) . ?
C1 C2 1.433(6) . ?
C2 C3 1.363(5) . ?
C3 C4 1.428(6) . ?
C5 C6 1.364(5) . ?
C5 H5A 0.9300 . ?
C6 C7 1.373(6) . ?
C6 H6A 0.9300 . ?
C7 C8 1.389(6) . ?
C7 C7 1.493(8) 2_665 ?
C8 C9 1.364(6) . ?
C8 H8A 0.9300 . ?
C9 H9A 0.9300 . ?
C10 C11 1.516(6) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.487(8) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.496(8) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.500(9) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.455(7) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.436(9) . ?
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 S2 180.0 2_557 . ?
S2 Ni1 S1 91.90(4) 2_557 2_557 ?
S2 Ni1 S1 88.10(4) . 2_557 ?
S2 Ni1 S1 88.10(4) 2_557 . ?
S2 Ni1 S1 91.89(4) . . ?
S1 Ni1 S1 180.0 2_557 . ?
C2 S1 Ni1 103.59(13) . . ?
C3 S2 Ni1 103.48(14) . . ?
C9 N3 C5 119.1(4) . . ?
C9 N3 C10 120.0(4) . . ?
C5 N3 C10 120.8(4) . . ?
N1 C1 C2 177.5(5) . . ?
C3 C2 C1 122.2(4) . . ?
C3 C2 S1 120.5(3) . . ?
C1 C2 S1 117.3(3) . . ?
C2 C3 C4 122.2(4) . . ?
C2 C3 S2 120.3(3) . . ?
C4 C3 S2 117.5(3) . . ?
N2 C4 C3 177.7(4) . . ?
N3 C5 C6 120.9(4) . . ?
N3 C5 H5A 119.6 . . ?
C6 C5 H5A 119.6 . . ?
C5 C6 C7 121.5(4) . . ?
C5 C6 H6A 119.2 . . ?
C7 C6 H6A 119.2 . . ?
C6 C7 C8 116.3(4) . . ?
C6 C7 C7 122.3(4) . 2_665 ?
C8 C7 C7 121.4(4) . 2_665 ?
C9 C8 C7 119.9(4) . . ?
C9 C8 H8A 120.1 . . ?
C7 C8 H8A 120.1 . . ?
N3 C9 C8 122.3(4) . . ?
N3 C9 H9A 118.9 . . ?
C8 C9 H9A 118.9 . . ?
N3 C10 C11 111.8(4) . . ?
N3 C10 H10A 109.3 . . ?
C11 C10 H10A 109.3 . . ?
N3 C10 H10B 109.3 . . ?
C11 C10 H10B 109.3 . . ?
H10A C10 H10B 107.9 . . ?
C12 C11 C10 113.1(5) . . ?
C12 C11 H11A 109.0 . . ?
C10 C11 H11A 109.0 . . ?
C12 C11 H11B 109.0 . . ?
C10 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
C11 C12 C13 116.4(6) . . ?
C11 C12 H12A 108.2 . . ?
C13 C12 H12A 108.2 . . ?
C11 C12 H12B 108.2 . . ?
C13 C12 H12B 108.2 . . ?
H12A C12 H12B 107.3 . . ?
C12 C13 C14 113.7(7) . . ?
C12 C13 H13A 108.8 . . ?
C14 C13 H13A 108.8 . . ?
C12 C13 H13B 108.8 . . ?
C14 C13 H13B 108.8 . . ?
H13A C13 H13B 107.7 . . ?
C15 C14 C13 116.1(7) . . ?
C15 C14 H14A 108.3 . . ?
C13 C14 H14A 108.3 . . ?
C15 C14 H14B 108.3 . . ?
C13 C14 H14B 108.3 . . ?
H14A C14 H14B 107.4 . . ?
C16 C15 C14 112.7(6) . . ?
C16 C15 H15A 109.0 . . ?
C14 C15 H15A 109.0 . . ?
C16 C15 H15B 109.0 . . ?
C14 C15 H15B 109.0 . . ?
H15A C15 H15B 107.8 . . ?
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 . . ?

_refine_diff_density_max         0.539
_refine_diff_density_min         -0.393
_refine_diff_density_rms         0.055

