#------------------------------------------------------------------------------
#$Date: 2026-04-05 14:23:19 +0200 (Sun 05 de Apr de 2026) $
#$Revision: 305421 $
#$URL: svn://www.crystallography.net/cod/cif/7/06/42/7064266.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7064266
loop_
_publ_author_name
'Verma, Satyendra'
'Nath, Jitendra'
'Baruah, Jubaraj B.'
_publ_section_title
;
 See-saw Ni(ii) thiosemicarbazones: energy and photophysical properties
;
_journal_issue                   11
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              4884
_journal_page_last               4895
_journal_paper_doi               10.1039/D5NJ04119H
_journal_volume                  50
_journal_year                    2026
_chemical_formula_sum            'C45 H29 Cl7 N6 Ni S2'
_chemical_formula_weight         1024.72
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/1
_audit_update_record
;
2025-06-08 deposited with the CCDC.	2026-02-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.173(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.6501(14)
_cell_length_b                   27.110(5)
_cell_length_c                   21.294(4)
_cell_measurement_reflns_used    9970
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19.82
_cell_measurement_theta_min      2.43
_cell_volume                     4416.2(14)
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1472
_diffrn_reflns_av_unetI/netI     0.1254
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            76939
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.799
_diffrn_reflns_theta_max         24.799
_diffrn_reflns_theta_min         1.781
_exptl_absorpt_coefficient_mu    0.999
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_description       needle
_exptl_crystal_F_000             2080
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.572
_refine_diff_density_min         -0.780
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         7582
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.1634
_refine_ls_R_factor_gt           0.0785
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0712P)²+8.9761P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1685
_refine_ls_wR_factor_ref         0.2015
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3991
_reflns_number_total             7582
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5nj04119h3.cif
_cod_data_source_block           23Cl_NiATU
_cod_depositor_comments
'Adding full bibliography for 7064265--7064267.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7064266
_shelx_shelxl_version_number     2019/1
_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.08455(11) 0.22329(3) 0.09712(4) 0.0426(3) Uani 1 1 d . . . . .
Cl1 Cl 0.1214(3) 0.01510(8) 0.28039(9) 0.0810(7) Uani 1 1 d . . . . .
Cl3 Cl -0.2129(3) 0.45698(8) 0.15478(11) 0.0889(8) Uani 1 1 d . . . . .
Cl2 Cl 0.3169(3) -0.08566(8) 0.26571(10) 0.0861(7) Uani 1 1 d . . . . .
Cl4 Cl -0.3303(3) 0.54309(8) 0.06921(14) 0.1012(9) Uani 1 1 d . . . . .
S1 S 0.0849(2) 0.17791(6) 0.18087(8) 0.0494(5) Uani 1 1 d . . . . .
S2 S -0.0545(3) 0.28285(7) 0.14240(9) 0.0635(6) Uani 1 1 d . . . . .
N2 N 0.2491(7) 0.12856(18) 0.0885(2) 0.0431(14) Uani 1 1 d . . . . .
N1 N 0.2547(7) 0.17760(17) 0.0668(2) 0.0364(13) Uani 1 1 d . . . . .
N3 N 0.1612(7) 0.0827(2) 0.1752(2) 0.0512(15) Uani 1 1 d . . . . .
H3 H 0.089289 0.082957 0.206198 0.061 Uiso 1 1 calc R U . . .
N4 N 0.0237(7) 0.2558(2) 0.0209(3) 0.0445(14) Uani 1 1 d . . . . .
N6 N -0.0730(8) 0.3708(2) 0.0900(3) 0.0645(18) Uani 1 1 d . . . . .
H6 H -0.067936 0.378925 0.128949 0.077 Uiso 1 1 calc R U . . .
N5 N -0.0023(8) 0.3073(2) 0.0211(3) 0.0530(16) Uani 1 1 d . . . . .
C15 C 0.3833(8) 0.1855(2) 0.0295(3) 0.0411(16) Uani 1 1 d . . . . .
H15 H 0.446477 0.157885 0.017166 0.049 Uiso 1 1 calc R U . . .
C1 C 0.5082(8) 0.2347(2) -0.0573(3) 0.0432(17) Uani 1 1 d . . . . .
C14 C 0.4423(8) 0.2328(2) 0.0041(3) 0.0397(16) Uani 1 1 d . . . . .
C17 C 0.2473(9) 0.0381(2) 0.1659(3) 0.0455(17) Uani 1 1 d . . . . .
C8 C 0.4821(9) 0.3222(3) 0.0129(3) 0.0512(19) Uani 1 1 d . . . . .
C16 C 0.1730(9) 0.1270(2) 0.1424(3) 0.0440(17) Uani 1 1 d . . . . .
C13 C 0.4408(8) 0.2757(3) 0.0419(3) 0.0452(17) Uani 1 1 d . . . . .
C35 C 0.0588(9) 0.1716(3) -0.1096(3) 0.0482(18) Uani 1 1 d . . . . .
C18 C 0.2401(9) 0.0023(3) 0.2131(3) 0.0477(18) Uani 1 1 d . . . . .
C6 C 0.5586(9) 0.2806(3) -0.0836(3) 0.0486(18) Uani 1 1 d . . . . .
C23 C -0.0837(9) 0.1478(3) -0.0109(4) 0.0526(19) Uani 1 1 d . . . . .
C36 C -0.0099(8) 0.1841(3) -0.0496(3) 0.0458(18) Uani 1 1 d . . . . .
C30 C 0.0651(10) 0.1210(3) -0.1272(4) 0.063(2) Uani 1 1 d . . . . .
C2 C 0.5334(9) 0.1918(3) -0.0957(4) 0.057(2) Uani 1 1 d . . . . .
H2 H 0.498998 0.161209 -0.080395 0.068 Uiso 1 1 calc R U . . .
C38 C -0.0371(9) 0.3216(2) 0.0775(3) 0.0507(19) Uani 1 1 d . . . . .
C37 C -0.0122(8) 0.2368(3) -0.0332(3) 0.0472(18) Uani 1 1 d . . . . .
H37 H -0.042573 0.258606 -0.065121 0.057 Uiso 1 1 calc R U . . .
C22 C 0.3417(10) 0.0268(3) 0.1120(3) 0.057(2) Uani 1 1 d . . . . .
H22 H 0.347047 0.049338 0.079124 0.068 Uiso 1 1 calc R U . . .
C39 C -0.1165(9) 0.4093(3) 0.0487(4) 0.058(2) Uani 1 1 d . . . . .
C19 C 0.3277(10) -0.0420(3) 0.2072(3) 0.055(2) Uani 1 1 d . . . . .
C24 C -0.1827(9) 0.1590(3) 0.0447(4) 0.061(2) Uani 1 1 d . . . . .
H24 H -0.204146 0.191645 0.055666 0.073 Uiso 1 1 calc R U . . .
C7 C 0.5358(9) 0.3230(3) -0.0485(4) 0.056(2) Uani 1 1 d . . . . .
H7 H 0.557786 0.353325 -0.067284 0.067 Uiso 1 1 calc R U . . .
C12 C 0.4114(9) 0.2762(3) 0.1076(3) 0.057(2) Uani 1 1 d . . . . .
H12 H 0.391917 0.246513 0.128380 0.068 Uiso 1 1 calc R U . . .
C21 C 0.4267(11) -0.0174(3) 0.1074(4) 0.072(2) Uani 1 1 d . . . . .
H21 H 0.488464 -0.024244 0.070855 0.087 Uiso 1 1 calc R U . . .
C41 C -0.2403(10) 0.4901(3) 0.0360(5) 0.068(2) Uani 1 1 d . . . . .
C40 C -0.1900(10) 0.4519(3) 0.0750(4) 0.061(2) Uani 1 1 d . . . . .
C9 C 0.4731(10) 0.3658(3) 0.0496(4) 0.068(2) Uani 1 1 d . . . . .
H9 H 0.491621 0.396119 0.030267 0.082 Uiso 1 1 calc R U . . .
C44 C -0.0939(10) 0.4068(3) -0.0161(4) 0.063(2) Uani 1 1 d . . . . .
H44 H -0.044172 0.378899 -0.034191 0.076 Uiso 1 1 calc R U . . .
C20 C 0.4248(11) -0.0517(3) 0.1536(4) 0.071(2) Uani 1 1 d . . . . .
H20 H 0.486909 -0.081054 0.149576 0.085 Uiso 1 1 calc R U . . .
C34 C 0.1225(10) 0.2066(3) -0.1527(4) 0.065(2) Uani 1 1 d . . . . .
H34 H 0.123226 0.239796 -0.141688 0.078 Uiso 1 1 calc R U . . .
C25 C -0.2453(10) 0.1215(4) 0.0815(4) 0.075(2) Uani 1 1 d . . . . .
H25 H -0.306541 0.129119 0.117916 0.089 Uiso 1 1 calc R U . . .
C3 C 0.6058(10) 0.1944(3) -0.1536(4) 0.069(2) Uani 1 1 d . . . . .
H3A H 0.624766 0.165620 -0.176285 0.083 Uiso 1 1 calc R U . . .
C42 C -0.2178(11) 0.4875(3) -0.0283(5) 0.075(3) Uani 1 1 d . . . . .
H42 H -0.251154 0.513527 -0.054034 0.090 Uiso 1 1 calc R U . . .
C5 C 0.6263(10) 0.2818(3) -0.1459(4) 0.070(2) Uani 1 1 d . . . . .
H5 H 0.653408 0.312112 -0.163814 0.084 Uiso 1 1 calc R U . . .
C43 C -0.1456(11) 0.4457(3) -0.0532(4) 0.077(3) Uani 1 1 d . . . . .
H43 H -0.130968 0.443547 -0.096487 0.093 Uiso 1 1 calc R U . . .
C29 C 0.0059(11) 0.0861(3) -0.0864(5) 0.075(3) Uani 1 1 d . . . . .
H29 H 0.016014 0.053052 -0.097734 0.090 Uiso 1 1 calc R U . . .
C4 C 0.6527(11) 0.2402(3) -0.1800(4) 0.071(2) Uani 1 1 d . . . . .
H4 H 0.700799 0.241861 -0.219991 0.085 Uiso 1 1 calc R U . . .
C28 C -0.0678(10) 0.0972(3) -0.0295(4) 0.063(2) Uani 1 1 d . . . . .
C11 C 0.4112(10) 0.3192(3) 0.1409(4) 0.074(2) Uani 1 1 d . . . . .
H11 H 0.392446 0.318523 0.184063 0.088 Uiso 1 1 calc R U . . .
C31 C 0.1331(12) 0.1081(4) -0.1875(4) 0.084(3) Uani 1 1 d . . . . .
H31 H 0.137890 0.075141 -0.199541 0.101 Uiso 1 1 calc R U . . .
C32 C 0.1901(13) 0.1433(5) -0.2266(5) 0.098(3) Uani 1 1 d . . . . .
H32 H 0.235349 0.134458 -0.265503 0.117 Uiso 1 1 calc R U . . .
C27 C -0.1362(14) 0.0596(4) 0.0117(5) 0.094(3) Uani 1 1 d . . . . .
H27 H -0.123376 0.026486 0.001318 0.113 Uiso 1 1 calc R U . . .
C10 C 0.4391(12) 0.3645(3) 0.1103(5) 0.084(3) Uani 1 1 d . . . . .
H10 H 0.433567 0.393774 0.133029 0.101 Uiso 1 1 calc R U . . .
C33 C 0.1826(11) 0.1931(4) -0.2098(4) 0.077(3) Uani 1 1 d . . . . .
H33 H 0.219114 0.217049 -0.238130 0.093 Uiso 1 1 calc R U . . .
C26 C -0.2189(13) 0.0724(4) 0.0655(5) 0.095(3) Uani 1 1 d . . . . .
H26 H -0.258950 0.047737 0.092240 0.114 Uiso 1 1 calc R U . . .
Cl5 Cl 0.5090(5) 0.17083(15) 0.23845(16) 0.1787(18) Uani 1 1 d . . . . .
Cl6 Cl 0.6736(6) 0.07887(14) 0.25287(18) 0.1763(16) Uani 1 1 d . . . . .
Cl7 Cl 0.6817(7) 0.15142(14) 0.35064(19) 0.203(2) Uani 1 1 d . . . . .
C45 C 0.6801(15) 0.1418(4) 0.2709(5) 0.115(4) Uani 1 1 d . . . . .
H45 H 0.787507 0.155756 0.253297 0.138 Uiso 1 1 calc R U . . .
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'
Cl Cl 0.1484 0.1585 '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'
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
N4 Ni1 N1 100.2(2) . . ?
N4 Ni1 S2 85.13(17) . . ?
N1 Ni1 S2 166.29(17) . . ?
N4 Ni1 S1 164.70(17) . . ?
N1 Ni1 S1 84.89(16) . . ?
S2 Ni1 S1 93.23(7) . . ?
C16 S1 Ni1 93.6(2) . . ?
C38 S2 Ni1 93.3(2) . . ?
C16 N2 N1 109.8(5) . . ?
C15 N1 N2 112.6(5) . . ?
C15 N1 Ni1 128.6(4) . . ?
N2 N1 Ni1 118.7(4) . . ?
C17 N3 C16 130.2(6) . . ?
C17 N3 H3 114.9 . . ?
C16 N3 H3 114.9 . . ?
C37 N4 N5 111.6(5) . . ?
C37 N4 Ni1 128.8(5) . . ?
N5 N4 Ni1 119.3(4) . . ?
C38 N6 C39 129.9(6) . . ?
C38 N6 H6 115.1 . . ?
C39 N6 H6 115.1 . . ?
C38 N5 N4 109.3(5) . . ?
N1 C15 C14 127.8(6) . . ?
N1 C15 H15 116.1 . . ?
C14 C15 H15 116.1 . . ?
C14 C1 C6 119.8(6) . . ?
C14 C1 C2 123.5(6) . . ?
C6 C1 C2 116.7(6) . . ?
C1 C14 C13 120.3(6) . . ?
C1 C14 C15 119.1(6) . . ?
C13 C14 C15 120.5(6) . . ?
N3 C17 C22 123.9(6) . . ?
N3 C17 C18 118.7(6) . . ?
C22 C17 C18 117.4(6) . . ?
C7 C8 C9 121.7(7) . . ?
C7 C8 C13 119.4(6) . . ?
C9 C8 C13 118.9(7) . . ?
N2 C16 N3 120.5(6) . . ?
N2 C16 S1 124.6(5) . . ?
N3 C16 S1 114.9(5) . . ?
C14 C13 C12 124.7(6) . . ?
C14 C13 C8 118.3(6) . . ?
C12 C13 C8 116.9(6) . . ?
C34 C35 C30 117.8(7) . . ?
C34 C35 C36 123.7(7) . . ?
C30 C35 C36 118.5(7) . . ?
C19 C18 C17 121.2(6) . . ?
C19 C18 Cl1 120.3(5) . . ?
C17 C18 Cl1 118.5(5) . . ?
C7 C6 C1 118.7(6) . . ?
C7 C6 C5 122.1(7) . . ?
C1 C6 C5 119.1(7) . . ?
C36 C23 C28 118.3(7) . . ?
C36 C23 C24 123.3(7) . . ?
C28 C23 C24 118.3(7) . . ?
C23 C36 C35 120.7(7) . . ?
C23 C36 C37 122.5(6) . . ?
C35 C36 C37 116.6(6) . . ?
C29 C30 C35 119.4(8) . . ?
C29 C30 C31 121.6(9) . . ?
C35 C30 C31 119.0(8) . . ?
C3 C2 C1 122.2(7) . . ?
C3 C2 H2 118.9 . . ?
C1 C2 H2 118.9 . . ?
N5 C38 N6 120.6(6) . . ?
N5 C38 S2 125.0(5) . . ?
N6 C38 S2 114.3(5) . . ?
N4 C37 C36 126.6(6) . . ?
N4 C37 H37 116.7 . . ?
C36 C37 H37 116.7 . . ?
C21 C22 C17 120.1(7) . . ?
C21 C22 H22 120.0 . . ?
C17 C22 H22 120.0 . . ?
C44 C39 C40 119.1(7) . . ?
C44 C39 N6 123.6(7) . . ?
C40 C39 N6 117.2(7) . . ?
C18 C19 C20 120.1(6) . . ?
C18 C19 Cl2 120.5(6) . . ?
C20 C19 Cl2 119.4(6) . . ?
C25 C24 C23 120.0(8) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C8 C7 C6 122.7(6) . . ?
C8 C7 H7 118.6 . . ?
C6 C7 H7 118.6 . . ?
C11 C12 C13 121.4(7) . . ?
C11 C12 H12 119.3 . . ?
C13 C12 H12 119.3 . . ?
C20 C21 C22 123.0(8) . . ?
C20 C21 H21 118.5 . . ?
C22 C21 H21 118.5 . . ?
C40 C41 C42 121.4(7) . . ?
C40 C41 Cl4 119.0(7) . . ?
C42 C41 Cl4 119.6(7) . . ?
C41 C40 C39 119.3(7) . . ?
C41 C40 Cl3 120.4(6) . . ?
C39 C40 Cl3 120.3(6) . . ?
C10 C9 C8 121.8(8) . . ?
C10 C9 H9 119.1 . . ?
C8 C9 H9 119.1 . . ?
C43 C44 C39 119.7(8) . . ?
C43 C44 H44 120.2 . . ?
C39 C44 H44 120.2 . . ?
C21 C20 C19 118.2(7) . . ?
C21 C20 H20 120.9 . . ?
C19 C20 H20 120.9 . . ?
C33 C34 C35 121.5(8) . . ?
C33 C34 H34 119.2 . . ?
C35 C34 H34 119.2 . . ?
C24 C25 C26 121.3(9) . . ?
C24 C25 H25 119.4 . . ?
C26 C25 H25 119.4 . . ?
C2 C3 C4 121.0(8) . . ?
C2 C3 H3A 119.5 . . ?
C4 C3 H3A 119.5 . . ?
C43 C42 C41 118.6(8) . . ?
C43 C42 H42 120.7 . . ?
C41 C42 H42 120.7 . . ?
C4 C5 C6 122.3(7) . . ?
C4 C5 H5 118.8 . . ?
C6 C5 H5 118.8 . . ?
C42 C43 C44 121.8(9) . . ?
C42 C43 H43 119.1 . . ?
C44 C43 H43 119.1 . . ?
C30 C29 C28 123.3(8) . . ?
C30 C29 H29 118.4 . . ?
C28 C29 H29 118.4 . . ?
C5 C4 C3 118.7(7) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
C29 C28 C23 119.3(8) . . ?
C29 C28 C27 122.2(9) . . ?
C23 C28 C27 118.4(8) . . ?
C12 C11 C10 120.3(8) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C32 C31 C30 120.2(9) . . ?
C32 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C31 C32 C33 121.0(9) . . ?
C31 C32 H32 119.5 . . ?
C33 C32 H32 119.5 . . ?
C26 C27 C28 120.3(9) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
C9 C10 C11 120.5(8) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C34 C33 C32 120.4(9) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C27 C26 C25 121.4(9) . . ?
C27 C26 H26 119.3 . . ?
C25 C26 H26 119.3 . . ?
Cl5 C45 Cl7 109.9(6) . . ?
Cl5 C45 Cl6 110.2(7) . . ?
Cl7 C45 Cl6 111.4(5) . . ?
Cl5 C45 H45 108.4 . . ?
Cl7 C45 H45 108.4 . . ?
Cl6 C45 H45 108.4 . . ?
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 N4 1.904(5) . ?
Ni1 N1 1.911(5) . ?
Ni1 S2 2.162(2) . ?
Ni1 S1 2.1665(19) . ?
Cl1 C18 1.735(7) . ?
Cl3 C40 1.714(8) . ?
Cl2 C19 1.721(7) . ?
Cl4 C41 1.743(8) . ?
S1 C16 1.743(7) . ?
S2 C38 1.743(7) . ?
N2 C16 1.289(8) . ?
N2 N1 1.408(6) . ?
N1 C15 1.284(7) . ?
N3 C17 1.391(8) . ?
N3 C16 1.392(8) . ?
N3 H3 0.8600 . ?
N4 C37 1.292(8) . ?
N4 N5 1.411(7) . ?
N6 C38 1.386(8) . ?
N6 C39 1.404(9) . ?
N6 H6 0.8600 . ?
N5 C38 1.290(8) . ?
C15 C14 1.464(8) . ?
C15 H15 0.9300 . ?
C1 C14 1.405(9) . ?
C1 C6 1.420(9) . ?
C1 C2 1.434(9) . ?
C14 C13 1.414(9) . ?
C17 C22 1.391(9) . ?
C17 C18 1.400(9) . ?
C8 C7 1.372(9) . ?
C8 C9 1.419(10) . ?
C8 C13 1.438(9) . ?
C13 C12 1.417(9) . ?
C35 C34 1.408(9) . ?
C35 C30 1.424(10) . ?
C35 C36 1.425(9) . ?
C18 C19 1.380(9) . ?
C6 C7 1.382(9) . ?
C6 C5 1.426(10) . ?
C23 C36 1.402(9) . ?
C23 C28 1.434(10) . ?
C23 C24 1.440(10) . ?
C36 C37 1.470(9) . ?
C30 C29 1.364(11) . ?
C30 C31 1.429(11) . ?
C2 C3 1.355(9) . ?
C2 H2 0.9300 . ?
C37 H37 0.9300 . ?
C22 C21 1.368(9) . ?
C22 H22 0.9300 . ?
C39 C44 1.393(10) . ?
C39 C40 1.402(10) . ?
C19 C20 1.389(10) . ?
C24 C25 1.370(10) . ?
C24 H24 0.9300 . ?
C7 H7 0.9300 . ?
C12 C11 1.366(10) . ?
C12 H12 0.9300 . ?
C21 C20 1.355(10) . ?
C21 H21 0.9300 . ?
C41 C40 1.380(10) . ?
C41 C42 1.383(11) . ?
C9 C10 1.321(11) . ?
C9 H9 0.9300 . ?
C44 C43 1.376(10) . ?
C44 H44 0.9300 . ?
C20 H20 0.9300 . ?
C34 C33 1.352(10) . ?
C34 H34 0.9300 . ?
C25 C26 1.391(12) . ?
C25 H25 0.9300 . ?
C3 C4 1.409(10) . ?
C3 H3A 0.9300 . ?
C42 C43 1.368(11) . ?
C42 H42 0.9300 . ?
C5 C4 1.356(10) . ?
C5 H5 0.9300 . ?
C43 H43 0.9300 . ?
C29 C28 1.372(11) . ?
C29 H29 0.9300 . ?
C4 H4 0.9300 . ?
C28 C27 1.443(11) . ?
C11 C10 1.408(11) . ?
C11 H11 0.9300 . ?
C31 C32 1.341(12) . ?
C31 H31 0.9300 . ?
C32 C33 1.397(12) . ?
C32 H32 0.9300 . ?
C27 C26 1.355(12) . ?
C27 H27 0.9300 . ?
C10 H10 0.9300 . ?
C33 H33 0.9300 . ?
C26 H26 0.9300 . ?
Cl5 C45 1.675(10) . ?
Cl6 C45 1.749(11) . ?
Cl7 C45 1.718(11) . ?
C45 H45 0.9800 . ?
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
C16 N2 N1 C15 153.2(6) . . . . ?
C16 N2 N1 Ni1 -24.5(6) . . . . ?
C37 N4 N5 C38 153.5(6) . . . . ?
Ni1 N4 N5 C38 -21.5(7) . . . . ?
N2 N1 C15 C14 -172.0(6) . . . . ?
Ni1 N1 C15 C14 5.4(10) . . . . ?
C6 C1 C14 C13 -5.8(9) . . . . ?
C2 C1 C14 C13 172.3(6) . . . . ?
C6 C1 C14 C15 177.1(6) . . . . ?
C2 C1 C14 C15 -4.8(10) . . . . ?
N1 C15 C14 C1 -144.4(7) . . . . ?
N1 C15 C14 C13 38.6(10) . . . . ?
C16 N3 C17 C22 -13.0(11) . . . . ?
C16 N3 C17 C18 166.8(6) . . . . ?
N1 N2 C16 N3 -176.1(5) . . . . ?
N1 N2 C16 S1 1.7(8) . . . . ?
C17 N3 C16 N2 13.4(11) . . . . ?
C17 N3 C16 S1 -164.6(6) . . . . ?
Ni1 S1 C16 N2 16.4(6) . . . . ?
Ni1 S1 C16 N3 -165.6(5) . . . . ?
C1 C14 C13 C12 -166.5(6) . . . . ?
C15 C14 C13 C12 10.4(10) . . . . ?
C1 C14 C13 C8 9.6(9) . . . . ?
C15 C14 C13 C8 -173.4(6) . . . . ?
C7 C8 C13 C14 -5.5(10) . . . . ?
C9 C8 C13 C14 177.0(7) . . . . ?
C7 C8 C13 C12 170.9(7) . . . . ?
C9 C8 C13 C12 -6.5(10) . . . . ?
N3 C17 C18 C19 -177.9(6) . . . . ?
C22 C17 C18 C19 1.9(10) . . . . ?
N3 C17 C18 Cl1 0.8(9) . . . . ?
C22 C17 C18 Cl1 -179.3(5) . . . . ?
C14 C1 C6 C7 -2.1(10) . . . . ?
C2 C1 C6 C7 179.6(6) . . . . ?
C14 C1 C6 C5 179.6(6) . . . . ?
C2 C1 C6 C5 1.3(10) . . . . ?
C28 C23 C36 C35 8.1(10) . . . . ?
C24 C23 C36 C35 -168.5(6) . . . . ?
C28 C23 C36 C37 -177.1(6) . . . . ?
C24 C23 C36 C37 6.3(10) . . . . ?
C34 C35 C36 C23 175.0(7) . . . . ?
C30 C35 C36 C23 -5.5(10) . . . . ?
C34 C35 C36 C37 -0.1(10) . . . . ?
C30 C35 C36 C37 179.4(6) . . . . ?
C34 C35 C30 C29 179.4(7) . . . . ?
C36 C35 C30 C29 -0.1(10) . . . . ?
C34 C35 C30 C31 -0.7(10) . . . . ?
C36 C35 C30 C31 179.8(7) . . . . ?
C14 C1 C2 C3 -176.5(7) . . . . ?
C6 C1 C2 C3 1.7(10) . . . . ?
N4 N5 C38 N6 -178.2(6) . . . . ?
N4 N5 C38 S2 -1.6(8) . . . . ?
C39 N6 C38 N5 15.5(12) . . . . ?
C39 N6 C38 S2 -161.4(6) . . . . ?
Ni1 S2 C38 N5 18.5(6) . . . . ?
Ni1 S2 C38 N6 -164.7(5) . . . . ?
N5 N4 C37 C36 -176.2(6) . . . . ?
Ni1 N4 C37 C36 -1.8(10) . . . . ?
C23 C36 C37 N4 44.9(10) . . . . ?
C35 C36 C37 N4 -140.1(7) . . . . ?
N3 C17 C22 C21 178.2(7) . . . . ?
C18 C17 C22 C21 -1.7(11) . . . . ?
C38 N6 C39 C44 -14.8(12) . . . . ?
C38 N6 C39 C40 163.8(7) . . . . ?
C17 C18 C19 C20 -0.3(11) . . . . ?
Cl1 C18 C19 C20 -179.0(6) . . . . ?
C17 C18 C19 Cl2 -179.9(5) . . . . ?
Cl1 C18 C19 Cl2 1.4(9) . . . . ?
C36 C23 C24 C25 -177.5(7) . . . . ?
C28 C23 C24 C25 5.9(10) . . . . ?
C9 C8 C7 C6 174.9(7) . . . . ?
C13 C8 C7 C6 -2.5(11) . . . . ?
C1 C6 C7 C8 6.3(11) . . . . ?
C5 C6 C7 C8 -175.4(7) . . . . ?
C14 C13 C12 C11 -179.7(7) . . . . ?
C8 C13 C12 C11 4.1(10) . . . . ?
C17 C22 C21 C20 -0.3(12) . . . . ?
C42 C41 C40 C39 -0.8(12) . . . . ?
Cl4 C41 C40 C39 -179.6(6) . . . . ?
C42 C41 C40 Cl3 177.9(6) . . . . ?
Cl4 C41 C40 Cl3 -0.9(9) . . . . ?
C44 C39 C40 C41 0.8(11) . . . . ?
N6 C39 C40 C41 -177.8(7) . . . . ?
C44 C39 C40 Cl3 -177.9(6) . . . . ?
N6 C39 C40 Cl3 3.5(10) . . . . ?
C7 C8 C9 C10 -172.9(8) . . . . ?
C13 C8 C9 C10 4.5(12) . . . . ?
C40 C39 C44 C43 -0.7(11) . . . . ?
N6 C39 C44 C43 177.8(7) . . . . ?
C22 C21 C20 C19 2.0(13) . . . . ?
C18 C19 C20 C21 -1.7(12) . . . . ?
Cl2 C19 C20 C21 177.9(6) . . . . ?
C30 C35 C34 C33 2.1(11) . . . . ?
C36 C35 C34 C33 -178.4(7) . . . . ?
C23 C24 C25 C26 -1.6(12) . . . . ?
C1 C2 C3 C4 -2.9(12) . . . . ?
C40 C41 C42 C43 0.7(13) . . . . ?
Cl4 C41 C42 C43 179.4(6) . . . . ?
C7 C6 C5 C4 178.4(8) . . . . ?
C1 C6 C5 C4 -3.3(11) . . . . ?
C41 C42 C43 C44 -0.5(13) . . . . ?
C39 C44 C43 C42 0.6(13) . . . . ?
C35 C30 C29 C28 3.0(12) . . . . ?
C31 C30 C29 C28 -176.8(8) . . . . ?
C6 C5 C4 C3 2.2(12) . . . . ?
C2 C3 C4 C5 0.9(12) . . . . ?
C30 C29 C28 C23 -0.4(12) . . . . ?
C30 C29 C28 C27 177.3(8) . . . . ?
C36 C23 C28 C29 -5.2(10) . . . . ?
C24 C23 C28 C29 171.6(7) . . . . ?
C36 C23 C28 C27 177.0(7) . . . . ?
C24 C23 C28 C27 -6.2(10) . . . . ?
C13 C12 C11 C10 0.5(12) . . . . ?
C29 C30 C31 C32 179.9(9) . . . . ?
C35 C30 C31 C32 0.1(13) . . . . ?
C30 C31 C32 C33 -0.7(15) . . . . ?
C29 C28 C27 C26 -175.3(9) . . . . ?
C23 C28 C27 C26 2.3(13) . . . . ?
C8 C9 C10 C11 0.3(14) . . . . ?
C12 C11 C10 C9 -2.8(13) . . . . ?
C35 C34 C33 C32 -2.8(13) . . . . ?
C31 C32 C33 C34 2.1(15) . . . . ?
C28 C27 C26 C25 2.1(15) . . . . ?
C24 C25 C26 C27 -2.5(14) . . . . ?
