#------------------------------------------------------------------------------
#$Date: 2024-07-05 19:33:47 +0300 (Fri, 05 Jul 2024) $
#$Revision: 293083 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/59/7715942.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_7715942
loop_
_publ_author_name
'Plyuta, Nataliya'
'Barra, Anne-Laure'
'Novitchi, Ghenadie'
'Avarvari, Narcis'
_publ_section_title
;
 Six-coordinated nickel(II) complexes with benzothiadiazole Schiff-base
 ligands: synthesis, crystal structure, magnetic and HFEPR study.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8835
_journal_page_last               8842
_journal_paper_doi               10.1039/d4dt01143k
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C28 H20 N6 Ni O4 S2, C H2 Cl2'
_chemical_formula_sum            'C29 H22 Cl2 N6 Ni O4 S2'
_chemical_formula_weight         712.25
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-12-08 deposited with the CCDC.	2024-05-02 downloaded from the CCDC.
;
_cell_angle_alpha                90.999(6)
_cell_angle_beta                 110.952(6)
_cell_angle_gamma                115.653(7)
_cell_formula_units_Z            2
_cell_length_a                   11.2801(7)
_cell_length_b                   12.5636(9)
_cell_length_c                   12.8251(9)
_cell_measurement_reflns_used    3306
_cell_measurement_temperature    200.0(1)
_cell_measurement_theta_max      71.4470
_cell_measurement_theta_min      3.9380
_cell_volume                     1497.7(2)
_computing_cell_refinement       'CrysAlisPro 1.171.41.118a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.118a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.118a (Rigaku OD, 2021)'
_computing_molecular_graphics    'DIAMOND 3.2k (Crystal Impact GbR, 2014)'
_computing_publication_material  'WinGX publication routines (Farrugia, V2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      200.0(1)
_diffrn_detector_area_resol_mean 5.1990
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'SuperNova, Single source at offset, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova(Cu)micro-focus sealed X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0921
_diffrn_reflns_av_unetI/netI     0.1057
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11288
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        68.000
_diffrn_reflns_theta_max         72.049
_diffrn_reflns_theta_min         3.770
_exptl_absorpt_coefficient_mu    4.281
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66804
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.118a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_description       needle
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.701
_refine_diff_density_min         -0.796
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         5645
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.1133
_refine_ls_R_factor_gt           0.0788
_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)+(0.1213P)²+0.0159P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2014
_refine_ls_wR_factor_ref         0.2528
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3625
_reflns_number_total             5645
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt01143k2.cif
_cod_data_source_block           shelx_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7715941--7715942.cif.'
_cod_database_code               7715942
_shelx_shelxl_version_number     2018/3
_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'
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
C1 C 0.9173(5) 0.2205(5) 0.7630(5) 0.0406(12) Uani 1 1 d . . . . .
C2 C 0.9474(6) 0.1220(5) 0.7634(5) 0.0461(13) Uani 1 1 d . . . . .
H2 H 1.020504 0.118942 0.827651 0.055 Uiso 1 1 calc R U . . .
C3 C 0.8686(6) 0.0325(5) 0.6695(5) 0.0439(12) Uani 1 1 d . . . . .
H3 H 0.888283 -0.033830 0.669782 0.053 Uiso 1 1 calc R U . . .
C4 C 0.7578(6) 0.0313(5) 0.5699(5) 0.0414(12) Uani 1 1 d . . . . .
H4 H 0.707131 -0.033796 0.506156 0.050 Uiso 1 1 calc R U . . .
C5 C 0.7242(5) 0.1256(5) 0.5664(5) 0.0371(11) Uani 1 1 d . . . . .
C6 C 0.8054(5) 0.2192(5) 0.6646(5) 0.0380(11) Uani 1 1 d . . . . .
C7 C 0.5456(5) 0.0683(5) 0.3794(5) 0.0375(11) Uani 1 1 d . . . . .
H7 H 0.565132 0.003274 0.369970 0.045 Uiso 1 1 calc R U . . .
C8 C 0.4407(5) 0.0788(4) 0.2826(4) 0.0358(11) Uani 1 1 d . . . . .
C9 C 0.3956(5) 0.1686(5) 0.2846(5) 0.0376(11) Uani 1 1 d . . . . .
C10 C 0.2866(6) 0.1646(5) 0.1775(5) 0.0416(12) Uani 1 1 d . . . . .
C11 C 0.2326(6) 0.0799(5) 0.0842(5) 0.0470(13) Uani 1 1 d . . . . .
H11 H 0.162272 0.080313 0.015990 0.056 Uiso 1 1 calc R U . . .
C12 C 0.2765(6) -0.0091(5) 0.0839(5) 0.0475(13) Uani 1 1 d . . . . .
H12 H 0.235354 -0.068545 0.017047 0.057 Uiso 1 1 calc R U . . .
C13 C 0.3798(6) -0.0085(5) 0.1821(5) 0.0452(13) Uani 1 1 d . . . . .
H13 H 0.410980 -0.067753 0.182489 0.054 Uiso 1 1 calc R U . . .
C14 C 0.1565(8) 0.2657(7) 0.0838(6) 0.071(2) Uani 1 1 d . . . . .
H14A H 0.197996 0.273699 0.027266 0.106 Uiso 1 1 calc R U . . .
H14B H 0.148215 0.338389 0.099009 0.106 Uiso 1 1 calc R U . . .
H14C H 0.060900 0.195192 0.054375 0.106 Uiso 1 1 calc R U . . .
C15 C 0.8641(6) 0.5908(5) 0.4198(5) 0.0429(12) Uani 1 1 d . . . . .
C16 C 0.9019(7) 0.7139(5) 0.4378(6) 0.0525(15) Uani 1 1 d . . . . .
H16 H 0.960040 0.768597 0.404659 0.063 Uiso 1 1 calc R U . . .
C17 C 0.8513(6) 0.7511(5) 0.5053(6) 0.0529(15) Uani 1 1 d . . . . .
H17 H 0.876771 0.834288 0.519240 0.063 Uiso 1 1 calc R U . . .
C18 C 0.7621(6) 0.6725(5) 0.5561(6) 0.0473(14) Uani 1 1 d . . . . .
H18 H 0.730526 0.704013 0.602464 0.057 Uiso 1 1 calc R U . . .
C19 C 0.7223(5) 0.5525(5) 0.5384(5) 0.0368(11) Uani 1 1 d . . . . .
C20 C 0.7770(5) 0.5126(5) 0.4698(5) 0.0396(12) Uani 1 1 d . . . . .
C21 C 0.5877(5) 0.4844(5) 0.6492(5) 0.0400(11) Uani 1 1 d . . . . .
H21 H 0.609079 0.566172 0.667029 0.048 Uiso 1 1 calc R U . . .
C22 C 0.5073(6) 0.4020(5) 0.7032(5) 0.0414(12) Uani 1 1 d . . . . .
C23 C 0.4573(5) 0.2755(5) 0.6789(5) 0.0394(11) Uani 1 1 d . . . . .
C24 C 0.3770(6) 0.2056(5) 0.7413(5) 0.0424(12) Uani 1 1 d . . . . .
C25 C 0.3468(6) 0.2568(6) 0.8167(5) 0.0506(14) Uani 1 1 d . . . . .
H25 H 0.293373 0.207772 0.855936 0.061 Uiso 1 1 calc R U . . .
C26 C 0.3948(7) 0.3820(6) 0.8363(6) 0.0574(17) Uani 1 1 d . . . . .
H26 H 0.373379 0.417528 0.888452 0.069 Uiso 1 1 calc R U . . .
C27 C 0.4720(7) 0.4522(5) 0.7802(6) 0.0529(15) Uani 1 1 d . . . . .
H27 H 0.502731 0.536385 0.793068 0.064 Uiso 1 1 calc R U . . .
C28 C 0.2609(9) 0.0094(6) 0.7767(8) 0.079(3) Uani 1 1 d . . . . .
H28A H 0.329240 0.028730 0.856235 0.119 Uiso 1 1 calc R U . . .
H28B H 0.224543 -0.075241 0.743799 0.119 Uiso 1 1 calc R U . . .
H28C H 0.180390 0.022713 0.773745 0.119 Uiso 1 1 calc R U . . .
C29 C 0.6913(9) 0.3668(9) 1.0445(9) 0.098(3) Uani 1 1 d D . . . .
H29A H 0.745817 0.449973 1.090388 0.118 Uiso 0.753(5) 1 calc R U P A 1
H29B H 0.642324 0.371343 0.964776 0.118 Uiso 0.753(5) 1 calc R U P A 1
H29C H 0.642548 0.381575 0.969459 0.118 Uiso 0.247(5) 1 calc R U P A 2
H29D H 0.729620 0.435858 1.106674 0.118 Uiso 0.247(5) 1 calc R U P A 2
N1 N 0.9786(5) 0.3184(5) 0.8446(4) 0.0505(12) Uani 1 1 d . . . . .
N2 N 0.7833(5) 0.3147(4) 0.6743(4) 0.0400(10) Uani 1 1 d . . . . .
N3 N 0.6164(4) 0.1397(4) 0.4789(4) 0.0376(9) Uani 1 1 d . . . . .
N4 N 0.9012(6) 0.5327(5) 0.3569(5) 0.0523(12) Uani 1 1 d . . . . .
N5 N 0.7484(4) 0.3985(4) 0.4465(4) 0.0388(10) Uani 1 1 d . . . . .
N6 N 0.6346(4) 0.4595(4) 0.5782(4) 0.0379(10) Uani 1 1 d . . . . .
O1 O 0.4407(4) 0.2506(3) 0.3710(3) 0.0383(8) Uani 1 1 d . . . . .
O2 O 0.2464(4) 0.2512(4) 0.1859(4) 0.0517(10) Uani 1 1 d . . . . .
O3 O 0.4774(4) 0.2190(3) 0.6080(3) 0.0420(9) Uani 1 1 d . . . . .
O4 O 0.3306(5) 0.0843(4) 0.7139(4) 0.0527(11) Uani 1 1 d . . . . .
S1 S 0.89727(16) 0.39749(14) 0.79836(13) 0.0508(4) Uani 1 1 d . . . . .
S2 S 0.82915(16) 0.39307(14) 0.36559(13) 0.0501(4) Uani 1 1 d . . . . .
Cl1A Cl 0.5610(3) 0.2844(4) 1.0916(3) 0.0918(12) Uani 0.753(5) 1 d . . P A 1
Cl1B Cl 0.5834(10) 0.2175(10) 1.0721(9) 0.0918(12) Uani 0.247(5) 1 d D . P A 2
Cl2 Cl 0.8142(4) 0.3187(3) 1.0477(4) 0.1369(14) Uani 1 1 d . . . . .
Ni1 Ni 0.60228(8) 0.29112(7) 0.52255(7) 0.0343(3) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 '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
N1 C1 C2 129.2(5) . . ?
N1 C1 C6 112.3(5) . . ?
C2 C1 C6 118.4(5) . . ?
C3 C2 C1 117.8(5) . . ?
C3 C2 H2 121.1 . . ?
C1 C2 H2 121.1 . . ?
C2 C3 C4 124.1(5) . . ?
C2 C3 H3 117.9 . . ?
C4 C3 H3 117.9 . . ?
C5 C4 C3 119.9(5) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 N3 128.8(5) . . ?
C4 C5 C6 116.4(5) . . ?
N3 C5 C6 114.8(5) . . ?
N2 C6 C5 123.1(5) . . ?
N2 C6 C1 113.6(5) . . ?
C5 C6 C1 123.3(5) . . ?
N3 C7 C8 125.8(5) . . ?
N3 C7 H7 117.1 . . ?
C8 C7 H7 117.1 . . ?
C13 C8 C9 120.7(5) . . ?
C13 C8 C7 115.6(5) . . ?
C9 C8 C7 123.7(5) . . ?
O1 C9 C8 126.3(5) . . ?
O1 C9 C10 117.8(5) . . ?
C8 C9 C10 115.9(5) . . ?
C11 C10 O2 126.0(5) . . ?
C11 C10 C9 121.1(5) . . ?
O2 C10 C9 112.9(5) . . ?
C10 C11 C12 122.4(6) . . ?
C10 C11 H11 118.8 . . ?
C12 C11 H11 118.8 . . ?
C13 C12 C11 118.8(6) . . ?
C13 C12 H12 120.6 . . ?
C11 C12 H12 120.6 . . ?
C12 C13 C8 121.1(5) . . ?
C12 C13 H13 119.5 . . ?
C8 C13 H13 119.5 . . ?
O2 C14 H14A 109.5 . . ?
O2 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
O2 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N4 C15 C16 127.8(5) . . ?
N4 C15 C20 112.5(5) . . ?
C16 C15 C20 119.7(5) . . ?
C17 C16 C15 116.8(5) . . ?
C17 C16 H16 121.6 . . ?
C15 C16 H16 121.6 . . ?
C16 C17 C18 123.9(5) . . ?
C16 C17 H17 118.0 . . ?
C18 C17 H17 118.0 . . ?
C19 C18 C17 120.3(5) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C18 C19 N6 129.8(5) . . ?
C18 C19 C20 116.4(5) . . ?
N6 C19 C20 113.8(4) . . ?
N5 C20 C15 114.2(5) . . ?
N5 C20 C19 123.0(4) . . ?
C15 C20 C19 122.8(5) . . ?
N6 C21 C22 126.8(5) . . ?
N6 C21 H21 116.6 . . ?
C22 C21 H21 116.6 . . ?
C27 C22 C23 120.3(5) . . ?
C27 C22 C21 116.2(5) . . ?
C23 C22 C21 123.4(5) . . ?
O3 C23 C22 126.2(5) . . ?
O3 C23 C24 117.9(5) . . ?
C22 C23 C24 115.9(5) . . ?
C25 C24 O4 124.2(5) . . ?
C25 C24 C23 122.4(5) . . ?
O4 C24 C23 113.3(5) . . ?
C24 C25 C26 120.1(5) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C27 C26 C25 119.8(5) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C26 C27 C22 121.4(5) . . ?
C26 C27 H27 119.3 . . ?
C22 C27 H27 119.3 . . ?
O4 C28 H28A 109.5 . . ?
O4 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O4 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Cl1A C29 Cl2 118.8(6) . . ?
Cl2 C29 Cl1B 87.9(6) . . ?
Cl1A C29 H29A 107.6 . . ?
Cl2 C29 H29A 107.6 . . ?
Cl1A C29 H29B 107.6 . . ?
Cl2 C29 H29B 107.6 . . ?
H29A C29 H29B 107.1 . . ?
Cl2 C29 H29C 114.0 . . ?
Cl1B C29 H29C 114.0 . . ?
Cl2 C29 H29D 114.0 . . ?
Cl1B C29 H29D 114.0 . . ?
H29C C29 H29D 111.2 . . ?
C1 N1 S1 107.3(4) . . ?
C6 N2 S1 106.7(4) . . ?
C6 N2 Ni1 108.1(4) . . ?
S1 N2 Ni1 145.0(3) . . ?
C7 N3 C5 121.0(5) . . ?
C7 N3 Ni1 125.8(4) . . ?
C5 N3 Ni1 112.9(3) . . ?
C15 N4 S2 106.9(4) . . ?
C20 N5 S2 106.7(3) . . ?
C20 N5 Ni1 108.4(3) . . ?
S2 N5 Ni1 144.7(3) . . ?
C21 N6 C19 120.3(5) . . ?
C21 N6 Ni1 125.1(4) . . ?
C19 N6 Ni1 114.5(3) . . ?
C9 O1 Ni1 127.4(3) . . ?
C10 O2 C14 117.3(5) . . ?
C23 O3 Ni1 127.3(3) . . ?
C24 O4 C28 117.6(5) . . ?
N2 S1 N1 100.0(3) . . ?
N4 S2 N5 99.7(2) . . ?
O1 Ni1 O3 95.89(16) . . ?
O1 Ni1 N6 98.18(17) . . ?
O3 Ni1 N6 90.41(16) . . ?
O1 Ni1 N3 90.30(17) . . ?
O3 Ni1 N3 97.33(16) . . ?
N6 Ni1 N3 167.90(17) . . ?
O1 Ni1 N2 170.94(16) . . ?
O3 Ni1 N2 87.69(16) . . ?
N6 Ni1 N2 90.10(18) . . ?
N3 Ni1 N2 80.97(18) . . ?
O1 Ni1 N5 87.64(16) . . ?
O3 Ni1 N5 170.35(16) . . ?
N6 Ni1 N5 80.19(16) . . ?
N3 Ni1 N5 91.62(16) . . ?
N2 Ni1 N5 90.16(17) . . ?
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
C1 N1 1.337(8) . ?
C1 C2 1.418(8) . ?
C1 C6 1.424(8) . ?
C2 C3 1.352(9) . ?
C2 H2 0.9500 . ?
C3 C4 1.427(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.388(7) . ?
C4 H4 0.9500 . ?
C5 N3 1.410(7) . ?
C5 C6 1.414(8) . ?
C6 N2 1.338(7) . ?
C7 N3 1.296(7) . ?
C7 C8 1.432(8) . ?
C7 H7 0.9500 . ?
C8 C13 1.415(8) . ?
C8 C9 1.427(7) . ?
C9 O1 1.285(7) . ?
C9 C10 1.462(8) . ?
C10 C11 1.344(8) . ?
C10 O2 1.364(7) . ?
C11 C12 1.405(9) . ?
C11 H11 0.9500 . ?
C12 C13 1.374(9) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 O2 1.413(8) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 N4 1.359(8) . ?
C15 C16 1.404(8) . ?
C15 C20 1.407(7) . ?
C16 C17 1.366(9) . ?
C16 H16 0.9500 . ?
C17 C18 1.430(8) . ?
C17 H17 0.9500 . ?
C18 C19 1.361(7) . ?
C18 H18 0.9500 . ?
C19 N6 1.409(6) . ?
C19 C20 1.430(7) . ?
C20 N5 1.329(7) . ?
C21 N6 1.299(7) . ?
C21 C22 1.426(7) . ?
C21 H21 0.9500 . ?
C22 C27 1.418(7) . ?
C22 C23 1.423(8) . ?
C23 O3 1.283(6) . ?
C23 C24 1.445(7) . ?
C24 C25 1.366(8) . ?
C24 O4 1.371(7) . ?
C25 C26 1.409(9) . ?
C25 H25 0.9500 . ?
C26 C27 1.363(8) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 O4 1.412(7) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 Cl1A 1.713(8) . ?
C29 Cl2 1.725(10) . ?
C29 Cl1B 1.865(9) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 H29C 0.9900 . ?
C29 H29D 0.9900 . ?
N1 S1 1.612(5) . ?
N2 S1 1.609(5) . ?
N2 Ni1 2.159(5) . ?
N3 Ni1 2.060(4) . ?
N4 S2 1.608(6) . ?
N5 S2 1.624(4) . ?
N5 Ni1 2.181(4) . ?
N6 Ni1 2.052(4) . ?
O1 Ni1 1.997(4) . ?
O3 Ni1 2.010(3) . ?
