#------------------------------------------------------------------------------
#$Date: 2021-09-28 01:55:29 +0300 (Tue, 28 Sep 2021) $
#$Revision: 269329 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/84/7708435.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_7708435
loop_
_publ_author_name
'Chaurasia, R.'
'Pandey, Shivendra Kumar'
'Singh, Devesh Kumar'
'Bharty, M. K.'
'Ganesan, Vellaichamy'
'Hira, S. K.'
'Manna, P. P.'
'Bharti, A.'
'Butcher, Ray J.'
_publ_section_title
;
 Antiproliferative activity and electrochemical oxygen evolution by Ni(ii)
 complexes of N′-(aroyl)-hydrazine carbodithioates
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT02285G
_journal_year                    2021
_chemical_formula_moiety
;
4(C34 H26 N6 Ni O2 S2), 7(C H Cl3), 4(H2 O)
;
_chemical_formula_sum            'C143 H119 Cl21 N24 Ni4 O12 S8'
_chemical_formula_weight         3601.38
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-07-16 deposited with the CCDC.	2021-09-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.170(7)
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   17.1272(12)
_cell_length_b                   20.0705(13)
_cell_length_c                   11.5195(9)
_cell_measurement_reflns_used    2862
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      21.8530
_cell_measurement_theta_min      3.2730
_cell_volume                     3936.9(5)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 16.0938
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.829
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0807
_diffrn_reflns_av_unetI/netI     0.2255
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.829
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            21378
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.829
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.083
_diffrn_reflns_theta_min         3.001
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.000
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91029
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_description       prism
_exptl_crystal_F_000             1838
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.846
_refine_diff_density_min         -0.514
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.872
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     513
_refine_ls_number_reflns         8758
_refine_ls_number_restraints     61
_refine_ls_restrained_S_all      0.872
_refine_ls_R_factor_all          0.2124
_refine_ls_R_factor_gt           0.0805
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0887P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1732
_refine_ls_wR_factor_ref         0.2041
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3080
_reflns_number_total             8758
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt02285g2.cif
_cod_data_source_block           shelx_CCDC1
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7708435
_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Ni Ni 1.25803(4) 0.49728(4) -0.51468(7) 0.0382(2) Uani 1 1 d . . . . .
S1 S 1.21718(11) 0.35588(8) -0.31645(17) 0.0639(5) Uani 1 1 d . . . . .
S2 S 1.22012(12) 0.45877(9) -0.12246(16) 0.0664(6) Uani 1 1 d . . . . .
O1 O 1.2973(2) 0.58758(18) -0.4482(3) 0.0405(10) Uani 1 1 d . . . . .
O2 O 1.2104(2) 0.6287(2) -0.1285(4) 0.0552(12) Uani 1 1 d . . . . .
H2 H 1.210965 0.592970 -0.162818 0.083 Uiso 1 1 calc R U . . .
N1 N 1.2396(2) 0.4857(2) -0.3402(4) 0.0385(12) Uani 1 1 d . . . . .
N2 N 1.2449(3) 0.5482(2) -0.2848(4) 0.0385(12) Uani 1 1 d . . . . .
N3 N 1.1452(3) 0.5367(3) -0.5627(4) 0.0462(13) Uani 1 1 d . . . . .
N4 N 1.2000(3) 0.4141(2) -0.5897(4) 0.0426(13) Uani 1 1 d . . . . .
N5 N 1.2960(3) 0.5195(2) -0.6785(4) 0.0392(12) Uani 1 1 d . . . . .
N6 N 1.3684(3) 0.4525(2) -0.4982(4) 0.0397(12) Uani 1 1 d . . . . .
C1 C 1.2519(3) 0.6735(3) -0.1816(5) 0.0439(16) Uani 1 1 d . . . . .
C2 C 1.2615(4) 0.7362(3) -0.1304(6) 0.0574(19) Uani 1 1 d . . . . .
H2A H 1.237758 0.745530 -0.063322 0.069 Uiso 1 1 calc R U . . .
C3 C 1.3060(4) 0.7853(3) -0.1782(7) 0.062(2) Uani 1 1 d . . . . .
H3A H 1.314278 0.826246 -0.141101 0.075 Uiso 1 1 calc R U . . .
C4 C 1.3375(4) 0.7724(3) -0.2809(7) 0.063(2) Uani 1 1 d . . . . .
H4A H 1.365975 0.805148 -0.314869 0.075 Uiso 1 1 calc R U . . .
C5 C 1.3269(3) 0.7107(3) -0.3335(5) 0.0436(16) Uani 1 1 d . . . . .
H5A H 1.348922 0.702367 -0.402397 0.052 Uiso 1 1 calc R U . . .
C6 C 1.2844(3) 0.6612(3) -0.2865(5) 0.0364(15) Uani 1 1 d . . . . .
C7 C 1.2754(3) 0.5953(3) -0.3463(5) 0.0338(14) Uani 1 1 d . . . . .
C8 C 1.2261(3) 0.4364(3) -0.2709(6) 0.0452(16) Uani 1 1 d . . . . .
C9 C 1.186(2) 0.383(3) -0.0520(14) 0.088(2) Uani 0.244(14) 1 d D U P A 1
H9A H 1.130981 0.387457 -0.043319 0.105 Uiso 0.244(14) 1 calc R U P A 1
H9B H 1.193115 0.345002 -0.101528 0.105 Uiso 0.244(14) 1 calc R U P A 1
C10 C 1.2328(17) 0.3714(17) 0.0700(14) 0.089(3) Uani 0.244(14) 1 d D U P A 1
H10A H 1.221455 0.406690 0.122009 0.134 Uiso 0.244(14) 1 calc R U P A 1
H10B H 1.288113 0.370841 0.062587 0.134 Uiso 0.244(14) 1 calc R U P A 1
H10C H 1.217501 0.329552 0.100805 0.134 Uiso 0.244(14) 1 calc R U P A 1
C9A C 1.1940(9) 0.3848(10) -0.0572(7) 0.087(2) Uani 0.756(14) 1 d D U P A 2
H9A1 H 1.144933 0.368061 -0.096366 0.105 Uiso 0.756(14) 1 calc R U P A 2
H9A2 H 1.234270 0.351327 -0.062742 0.105 Uiso 0.756(14) 1 calc R U P A 2
C10A C 1.1848(8) 0.3997(6) 0.0733(7) 0.090(2) Uani 0.756(14) 1 d D U P A 2
H10D H 1.233804 0.415707 0.111504 0.135 Uiso 0.756(14) 1 calc R U P A 2
H10E H 1.169937 0.359717 0.110849 0.135 Uiso 0.756(14) 1 calc R U P A 2
H10F H 1.145006 0.433038 0.077843 0.135 Uiso 0.756(14) 1 calc R U P A 2
C11 C 1.1206(4) 0.5987(4) -0.5517(6) 0.063(2) Uani 1 1 d . . . . .
H11A H 1.155864 0.630829 -0.520154 0.075 Uiso 1 1 calc R U . . .
C12 C 1.0417(5) 0.6172(4) -0.5868(7) 0.077(2) Uani 1 1 d . . . . .
H12A H 1.024898 0.660711 -0.577260 0.093 Uiso 1 1 calc R U . . .
C13 C 0.9918(5) 0.5708(5) -0.6341(7) 0.084(3) Uani 1 1 d . . . . .
H13A H 0.940257 0.582981 -0.658238 0.100 Uiso 1 1 calc R U . . .
C14 C 1.0144(4) 0.5055(4) -0.6483(6) 0.065(2) Uani 1 1 d . . . . .
C15 C 0.9647(4) 0.4519(6) -0.6971(7) 0.089(3) Uani 1 1 d . . . . .
H15A H 0.912174 0.460632 -0.721281 0.106 Uiso 1 1 calc R U . . .
C16 C 0.9923(5) 0.3902(5) -0.7084(7) 0.084(3) Uani 1 1 d . . . . .
H16A H 0.958829 0.357067 -0.740847 0.101 Uiso 1 1 calc R U . . .
C17 C 1.0704(4) 0.3749(4) -0.6725(6) 0.0573(19) Uani 1 1 d . . . . .
C18 C 1.1019(5) 0.3131(4) -0.6837(7) 0.078(2) Uani 1 1 d . . . . .
H18A H 1.069600 0.278478 -0.713127 0.093 Uiso 1 1 calc R U . . .
C19 C 1.1791(6) 0.3010(3) -0.6530(7) 0.084(3) Uani 1 1 d . . . . .
H19A H 1.199839 0.258787 -0.662671 0.101 Uiso 1 1 calc R U . . .
C20 C 1.2281(4) 0.3541(3) -0.6053(6) 0.0585(19) Uani 1 1 d . . . . .
H20A H 1.281276 0.346017 -0.584846 0.070 Uiso 1 1 calc R U . . .
C21 C 1.1228(4) 0.4245(3) -0.6245(5) 0.0515(18) Uani 1 1 d . . . . .
C22 C 1.0942(3) 0.4902(3) -0.6115(5) 0.0466(16) Uani 1 1 d . . . . .
C23 C 1.2606(3) 0.5525(3) -0.7686(6) 0.0439(16) Uani 1 1 d . . . . .
H23A H 1.212329 0.572113 -0.759983 0.053 Uiso 1 1 calc R U . . .
C24 C 1.2903(4) 0.5600(3) -0.8745(6) 0.0562(18) Uani 1 1 d . . . . .
H24A H 1.261690 0.582369 -0.935710 0.067 Uiso 1 1 calc R U . . .
C25 C 1.3627(4) 0.5338(4) -0.8879(6) 0.064(2) Uani 1 1 d . . . . .
H25A H 1.384623 0.539790 -0.957628 0.077 Uiso 1 1 calc R U . . .
C26 C 1.4036(3) 0.4981(3) -0.7965(5) 0.0479(15) Uani 1 1 d . . . . .
C27 C 1.4781(4) 0.4692(4) -0.8017(7) 0.071(2) Uani 1 1 d . . . . .
H27A H 1.502006 0.472898 -0.870158 0.085 Uiso 1 1 calc R U . . .
C28 C 1.5150(4) 0.4368(4) -0.7115(7) 0.066(2) Uani 1 1 d . . . . .
H28A H 1.564475 0.418895 -0.717869 0.080 Uiso 1 1 calc R U . . .
C29 C 1.4806(3) 0.4289(3) -0.6051(6) 0.0482(17) Uani 1 1 d . . . . .
C30 C 1.5162(3) 0.3968(3) -0.5025(7) 0.0564(19) Uani 1 1 d . . . . .
H30A H 1.566570 0.379284 -0.501597 0.068 Uiso 1 1 calc R U . . .
C31 C 1.4776(4) 0.3914(3) -0.4062(6) 0.0538(18) Uani 1 1 d . . . . .
H31A H 1.500531 0.368867 -0.340700 0.065 Uiso 1 1 calc R U . . .
C32 C 1.4044(3) 0.4195(3) -0.4058(5) 0.0497(17) Uani 1 1 d . . . . .
H32A H 1.378758 0.415507 -0.339005 0.060 Uiso 1 1 calc R U . . .
C33 C 1.4067(3) 0.4570(3) -0.5963(5) 0.0362(14) Uani 1 1 d . . . . .
C34 C 1.3672(3) 0.4925(3) -0.6938(5) 0.0409(15) Uani 1 1 d . . . . .
C1S C 0.9266(3) 0.3409(2) -0.0269(5) 0.089(3) Uani 1 1 d D . . . .
H1S H 0.893793 0.344113 0.037534 0.106 Uiso 1 1 calc R U . . .
Cl1S Cl 1.01188(14) 0.29718(12) 0.0216(2) 0.1218(9) Uani 1 1 d D . . . .
Cl2S Cl 0.87429(14) 0.29915(13) -0.1421(2) 0.1316(10) Uani 1 1 d D . . . .
Cl3S Cl 0.95019(17) 0.42074(13) -0.0690(3) 0.1450(11) Uani 1 1 d D . . . .
C2S C 1.3846(5) 0.3065(3) -0.0926(6) 0.213(6) Uani 0.75 1 d D U P . .
H2SA H 1.332914 0.315620 -0.134743 0.256 Uiso 0.75 1 calc R U P . .
Cl4S Cl 1.3714(3) 0.2764(3) 0.0455(4) 0.231(3) Uani 0.75 1 d D . P . .
Cl5S Cl 1.4311(3) 0.2472(2) -0.1690(4) 0.225(3) Uani 0.75 1 d D . P . .
Cl6S Cl 1.4379(4) 0.3793(2) -0.0824(4) 0.226(3) Uani 0.75 1 d D . P . .
O1W O 1.5353(4) 0.3031(3) 0.0425(7) 0.156(3) Uani 1 1 d D . . . .
H1W1 H 1.495386 0.308315 -0.014083 0.234 Uiso 1 1 d DR U . . .
H1W2 H 1.507606 0.302655 0.099607 0.234 Uiso 1 1 d DR 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
Cl Cl 0.1484 0.1585 '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
O1 Ni N1 79.37(16) . . ?
O1 Ni N4 170.15(16) . . ?
N1 Ni N4 101.33(18) . . ?
O1 Ni N6 95.11(16) . . ?
N1 Ni N6 95.39(18) . . ?
N4 Ni N6 94.60(18) . . ?
O1 Ni N3 91.21(17) . . ?
N1 Ni N3 93.78(18) . . ?
N4 Ni N3 78.94(19) . . ?
N6 Ni N3 169.68(19) . . ?
O1 Ni N5 91.55(16) . . ?
N1 Ni N5 168.90(17) . . ?
N4 Ni N5 88.72(18) . . ?
N6 Ni N5 78.94(19) . . ?
N3 Ni N5 92.76(18) . . ?
C9A S2 C8 104.1(5) . . ?
C8 S2 C9 105.6(11) . . ?
C7 O1 Ni 109.4(3) . . ?
C1 O2 H2 109.5 . . ?
C8 N1 N2 113.9(5) . . ?
C8 N1 Ni 136.8(4) . . ?
N2 N1 Ni 109.3(3) . . ?
C7 N2 N1 113.8(5) . . ?
C11 N3 C22 119.2(6) . . ?
C11 N3 Ni 128.3(5) . . ?
C22 N3 Ni 112.5(4) . . ?
C20 N4 C21 117.4(5) . . ?
C20 N4 Ni 128.6(4) . . ?
C21 N4 Ni 114.0(4) . . ?
C23 N5 C34 116.0(5) . . ?
C23 N5 Ni 130.4(4) . . ?
C34 N5 Ni 113.5(4) . . ?
C32 N6 C33 117.7(5) . . ?
C32 N6 Ni 128.2(4) . . ?
C33 N6 Ni 114.0(4) . . ?
O2 C1 C2 117.3(6) . . ?
O2 C1 C6 123.8(5) . . ?
C2 C1 C6 118.9(6) . . ?
C1 C2 C3 121.1(7) . . ?
C1 C2 H2A 119.5 . . ?
C3 C2 H2A 119.5 . . ?
C4 C3 C2 119.2(6) . . ?
C4 C3 H3A 120.4 . . ?
C2 C3 H3A 120.4 . . ?
C3 C4 C5 120.0(7) . . ?
C3 C4 H4A 120.0 . . ?
C5 C4 H4A 120.0 . . ?
C6 C5 C4 121.6(6) . . ?
C6 C5 H5A 119.2 . . ?
C4 C5 H5A 119.2 . . ?
C5 C6 C1 119.2(5) . . ?
C5 C6 C7 119.4(6) . . ?
C1 C6 C7 121.4(5) . . ?
O1 C7 N2 125.3(5) . . ?
O1 C7 C6 120.3(5) . . ?
N2 C7 C6 114.4(5) . . ?
N1 C8 S1 123.2(5) . . ?
N1 C8 S2 115.3(4) . . ?
S1 C8 S2 121.5(4) . . ?
C10 C9 S2 112(3) . . ?
C10 C9 H9A 109.3 . . ?
S2 C9 H9A 109.3 . . ?
C10 C9 H9B 109.3 . . ?
S2 C9 H9B 109.3 . . ?
H9A C9 H9B 107.9 . . ?
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 . . ?
C10A C9A S2 108.0(11) . . ?
C10A C9A H9A1 110.1 . . ?
S2 C9A H9A1 110.1 . . ?
C10A C9A H9A2 110.1 . . ?
S2 C9A H9A2 110.1 . . ?
H9A1 C9A H9A2 108.4 . . ?
C9A C10A H10D 109.5 . . ?
C9A C10A H10E 109.5 . . ?
H10D C10A H10E 109.5 . . ?
C9A C10A H10F 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
N3 C11 C12 121.4(7) . . ?
N3 C11 H11A 119.3 . . ?
C12 C11 H11A 119.3 . . ?
C13 C12 C11 118.8(7) . . ?
C13 C12 H12A 120.6 . . ?
C11 C12 H12A 120.6 . . ?
C12 C13 C14 122.3(7) . . ?
C12 C13 H13A 118.9 . . ?
C14 C13 H13A 118.9 . . ?
C13 C14 C22 116.3(7) . . ?
C13 C14 C15 126.3(7) . . ?
C22 C14 C15 117.4(7) . . ?
C16 C15 C14 121.9(7) . . ?
C16 C15 H15A 119.1 . . ?
C14 C15 H15A 119.1 . . ?
C15 C16 C17 120.9(8) . . ?
C15 C16 H16A 119.5 . . ?
C17 C16 H16A 119.5 . . ?
C18 C17 C16 123.4(8) . . ?
C18 C17 C21 115.8(7) . . ?
C16 C17 C21 120.8(7) . . ?
C19 C18 C17 121.7(7) . . ?
C19 C18 H18A 119.2 . . ?
C17 C18 H18A 119.2 . . ?
C18 C19 C20 118.9(7) . . ?
C18 C19 H19A 120.5 . . ?
C20 C19 H19A 120.5 . . ?
N4 C20 C19 121.7(7) . . ?
N4 C20 H20A 119.1 . . ?
C19 C20 H20A 119.1 . . ?
N4 C21 C17 124.5(6) . . ?
N4 C21 C22 116.6(5) . . ?
C17 C21 C22 118.9(6) . . ?
N3 C22 C21 117.9(5) . . ?
N3 C22 C14 122.0(6) . . ?
C21 C22 C14 120.1(6) . . ?
N5 C23 C24 124.5(6) . . ?
N5 C23 H23A 117.8 . . ?
C24 C23 H23A 117.8 . . ?
C25 C24 C23 118.8(6) . . ?
C25 C24 H24A 120.6 . . ?
C23 C24 H24A 120.6 . . ?
C24 C25 C26 119.8(6) . . ?
C24 C25 H25A 120.1 . . ?
C26 C25 H25A 120.1 . . ?
C25 C26 C34 116.4(6) . . ?
C25 C26 C27 124.2(6) . . ?
C34 C26 C27 119.4(6) . . ?
C28 C27 C26 121.8(6) . . ?
C28 C27 H27A 119.1 . . ?
C26 C27 H27A 119.1 . . ?
C27 C28 C29 121.4(6) . . ?
C27 C28 H28A 119.3 . . ?
C29 C28 H28A 119.3 . . ?
C33 C29 C30 115.6(6) . . ?
C33 C29 C28 118.6(6) . . ?
C30 C29 C28 125.7(6) . . ?
C31 C30 C29 120.8(6) . . ?
C31 C30 H30A 119.6 . . ?
C29 C30 H30A 119.6 . . ?
C30 C31 C32 119.7(6) . . ?
C30 C31 H31A 120.2 . . ?
C32 C31 H31A 120.2 . . ?
N6 C32 C31 122.7(6) . . ?
N6 C32 H32A 118.7 . . ?
C31 C32 H32A 118.7 . . ?
N6 C33 C29 123.4(5) . . ?
N6 C33 C34 116.7(5) . . ?
C29 C33 C34 119.9(6) . . ?
N5 C34 C26 124.3(5) . . ?
N5 C34 C33 116.7(5) . . ?
C26 C34 C33 119.0(5) . . ?
Cl3S C1S Cl2S 110.4(3) . . ?
Cl3S C1S Cl1S 110.0(3) . . ?
Cl2S C1S Cl1S 110.4(3) . . ?
Cl3S C1S H1S 108.7 . . ?
Cl2S C1S H1S 108.7 . . ?
Cl1S C1S H1S 108.7 . . ?
Cl6S C2S Cl5S 110.5(4) . . ?
Cl6S C2S Cl4S 110.7(4) . . ?
Cl5S C2S Cl4S 109.9(4) . . ?
Cl6S C2S H2SA 108.6 . . ?
Cl5S C2S H2SA 108.6 . . ?
Cl4S C2S H2SA 108.6 . . ?
H1W1 O1W H1W2 96.8 . . ?
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
Ni O1 2.052(4) . ?
Ni N1 2.080(5) . ?
Ni N4 2.083(5) . ?
Ni N6 2.084(4) . ?
Ni N3 2.106(5) . ?
Ni N5 2.109(5) . ?
S1 C8 1.701(6) . ?
S2 C9A 1.744(18) . ?
S2 C8 1.782(6) . ?
S2 C9 1.84(5) . ?
O1 C7 1.280(6) . ?
O2 C1 1.335(7) . ?
O2 H2 0.8200 . ?
N1 C8 1.308(7) . ?
N1 N2 1.406(6) . ?
N2 C7 1.321(7) . ?
N3 C11 1.325(7) . ?
N3 C22 1.358(7) . ?
N4 C20 1.317(7) . ?
N4 C21 1.356(7) . ?
N5 C23 1.324(7) . ?
N5 C34 1.362(7) . ?
N6 C32 1.346(7) . ?
N6 C33 1.370(7) . ?
C1 C2 1.392(8) . ?
C1 C6 1.406(8) . ?
C2 C3 1.394(9) . ?
C2 H2A 0.9300 . ?
C3 C4 1.377(9) . ?
C3 H3A 0.9300 . ?
C4 C5 1.382(8) . ?
C4 H4A 0.9300 . ?
C5 C6 1.375(8) . ?
C5 H5A 0.9300 . ?
C6 C7 1.493(7) . ?
C9 C10 1.557(12) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C9A C10A 1.557(12) . ?
C9A H9A1 0.9700 . ?
C9A H9A2 0.9700 . ?
C10A H10D 0.9600 . ?
C10A H10E 0.9600 . ?
C10A H10F 0.9600 . ?
C11 C12 1.418(9) . ?
C11 H11A 0.9300 . ?
C12 C13 1.339(10) . ?
C12 H12A 0.9300 . ?
C13 C14 1.380(10) . ?
C13 H13A 0.9300 . ?
C14 C22 1.421(8) . ?
C14 C15 1.447(10) . ?
C15 C16 1.337(10) . ?
C15 H15A 0.9300 . ?
C16 C17 1.391(10) . ?
C16 H16A 0.9300 . ?
C17 C18 1.365(9) . ?
C17 C21 1.412(8) . ?
C18 C19 1.352(10) . ?
C18 H18A 0.9300 . ?
C19 C20 1.429(9) . ?
C19 H19A 0.9300 . ?
C20 H20A 0.9300 . ?
C21 C22 1.421(8) . ?
C23 C24 1.379(8) . ?
C23 H23A 0.9300 . ?
C24 C25 1.372(8) . ?
C24 H24A 0.9300 . ?
C25 C26 1.398(8) . ?
C25 H25A 0.9300 . ?
C26 C34 1.400(8) . ?
C26 C27 1.408(8) . ?
C27 C28 1.327(9) . ?
C27 H27A 0.9300 . ?
C28 C29 1.425(9) . ?
C28 H28A 0.9300 . ?
C29 C33 1.399(7) . ?
C29 C30 1.424(8) . ?
C30 C31 1.355(9) . ?
C30 H30A 0.9300 . ?
C31 C32 1.375(8) . ?
C31 H31A 0.9300 . ?
C32 H32A 0.9300 . ?
C33 C34 1.437(7) . ?
C1S Cl3S 1.735(4) . ?
C1S Cl2S 1.735(4) . ?
C1S Cl1S 1.743(4) . ?
C1S H1S 0.9800 . ?
C2S Cl6S 1.721(5) . ?
C2S Cl5S 1.725(5) . ?
C2S Cl4S 1.739(5) . ?
C2S H2SA 0.9800 . ?
O1W H1W1 0.8988 . ?
O1W H1W2 0.8514 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O2 H2 S2 0.82 2.73 3.415(5) 141.5 . yes
O2 H2 N2 0.82 1.81 2.536(6) 145.9 . yes
C9 H9A Cl1S 0.97 2.89 3.63(4) 134.4 . yes
C9 H9B S1 0.97 2.56 3.19(2) 122.8 . yes
C10 H10B Cl4S 0.96 2.39 3.08(3) 128.3 . yes
C9A H9A2 Cl4S 0.97 2.95 3.820(18) 149.9 . yes
C11 H11A O1 0.93 2.62 3.139(8) 115.6 . yes
C12 H12A Cl1S 0.93 2.90 3.822(8) 172.5 2_754 yes
C19 H19A S1 0.93 2.94 3.762(8) 148.3 4_565 yes
C24 H24A O2 0.93 2.48 3.387(8) 165.3 1_554 yes
C1S H1S O2 0.98 2.23 3.160(7) 157.5 3_765 yes
C2S H2SA S1 0.98 2.84 3.777(9) 160.0 . yes
O1W H1W2 Cl4S 0.85 2.41 2.863(8) 114.0 . yes
O1W H1W1 Cl5S 0.90 2.34 3.073(8) 138.7 . yes
O1W H1W1 Cl6S 0.90 1.86 2.584(8) 136.3 . yes
O1W H1W2 Cl4S 0.85 2.41 2.863(8) 114.0 . yes
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
C8 N1 N2 C7 165.7(5) . . . . ?
Ni N1 N2 C7 -13.2(5) . . . . ?
O2 C1 C2 C3 178.0(6) . . . . ?
C6 C1 C2 C3 -3.5(9) . . . . ?
C1 C2 C3 C4 3.4(10) . . . . ?
C2 C3 C4 C5 -1.9(10) . . . . ?
C3 C4 C5 C6 0.7(9) . . . . ?
C4 C5 C6 C1 -0.8(8) . . . . ?
C4 C5 C6 C7 -179.4(5) . . . . ?
O2 C1 C6 C5 -179.5(5) . . . . ?
C2 C1 C6 C5 2.1(8) . . . . ?
O2 C1 C6 C7 -0.9(8) . . . . ?
C2 C1 C6 C7 -179.3(5) . . . . ?
Ni O1 C7 N2 11.2(6) . . . . ?
Ni O1 C7 C6 -169.7(4) . . . . ?
N1 N2 C7 O1 1.6(7) . . . . ?
N1 N2 C7 C6 -177.6(4) . . . . ?
C5 C6 C7 O1 -9.7(7) . . . . ?
C1 C6 C7 O1 171.7(5) . . . . ?
C5 C6 C7 N2 169.5(5) . . . . ?
C1 C6 C7 N2 -9.1(7) . . . . ?
N2 N1 C8 S1 180.0(4) . . . . ?
Ni N1 C8 S1 -1.4(8) . . . . ?
N2 N1 C8 S2 -1.6(6) . . . . ?
Ni N1 C8 S2 177.0(3) . . . . ?
C9A S2 C8 N1 175.2(7) . . . . ?
C9 S2 C8 N1 171.7(12) . . . . ?
C9A S2 C8 S1 -6.3(7) . . . . ?
C9 S2 C8 S1 -9.8(12) . . . . ?
C8 S2 C9 C10 137(2) . . . . ?
C8 S2 C9A C10A -178.4(9) . . . . ?
C22 N3 C11 C12 1.6(9) . . . . ?
Ni N3 C11 C12 -178.9(5) . . . . ?
N3 C11 C12 C13 -1.2(11) . . . . ?
C11 C12 C13 C14 0.9(12) . . . . ?
C12 C13 C14 C22 -1.0(11) . . . . ?
C12 C13 C14 C15 179.3(8) . . . . ?
C13 C14 C15 C16 179.2(8) . . . . ?
C22 C14 C15 C16 -0.5(11) . . . . ?
C14 C15 C16 C17 0.6(13) . . . . ?
C15 C16 C17 C18 -178.9(8) . . . . ?
C15 C16 C17 C21 -0.9(12) . . . . ?
C16 C17 C18 C19 176.7(7) . . . . ?
C21 C17 C18 C19 -1.5(11) . . . . ?
C17 C18 C19 C20 1.4(12) . . . . ?
C21 N4 C20 C19 -2.3(9) . . . . ?
Ni N4 C20 C19 176.5(5) . . . . ?
C18 C19 C20 N4 0.6(11) . . . . ?
C20 N4 C21 C17 2.2(9) . . . . ?
Ni N4 C21 C17 -176.8(5) . . . . ?
C20 N4 C21 C22 -177.5(6) . . . . ?
Ni N4 C21 C22 3.5(7) . . . . ?
C18 C17 C21 N4 -0.4(10) . . . . ?
C16 C17 C21 N4 -178.5(6) . . . . ?
C18 C17 C21 C22 179.3(6) . . . . ?
C16 C17 C21 C22 1.2(10) . . . . ?
C11 N3 C22 C21 178.6(6) . . . . ?
Ni N3 C22 C21 -0.9(7) . . . . ?
C11 N3 C22 C14 -1.8(9) . . . . ?
Ni N3 C22 C14 178.7(5) . . . . ?
N4 C21 C22 N3 -1.7(8) . . . . ?
C17 C21 C22 N3 178.5(5) . . . . ?
N4 C21 C22 C14 178.6(5) . . . . ?
C17 C21 C22 C14 -1.1(9) . . . . ?
C13 C14 C22 N3 1.4(9) . . . . ?
C15 C14 C22 N3 -178.9(6) . . . . ?
C13 C14 C22 C21 -179.0(6) . . . . ?
C15 C14 C22 C21 0.7(9) . . . . ?
C34 N5 C23 C24 1.1(8) . . . . ?
Ni N5 C23 C24 -175.7(4) . . . . ?
N5 C23 C24 C25 -2.5(10) . . . . ?
C23 C24 C25 C26 2.5(10) . . . . ?
C24 C25 C26 C34 -1.2(9) . . . . ?
C24 C25 C26 C27 179.9(6) . . . . ?
C25 C26 C27 C28 178.7(7) . . . . ?
C34 C26 C27 C28 -0.2(11) . . . . ?
C26 C27 C28 C29 0.8(12) . . . . ?
C27 C28 C29 C33 -0.9(11) . . . . ?
C27 C28 C29 C30 -178.1(7) . . . . ?
C33 C29 C30 C31 3.4(9) . . . . ?
C28 C29 C30 C31 -179.2(7) . . . . ?
C29 C30 C31 C32 -2.5(10) . . . . ?
C33 N6 C32 C31 0.9(8) . . . . ?
Ni N6 C32 C31 179.3(4) . . . . ?
C30 C31 C32 N6 0.2(9) . . . . ?
C32 N6 C33 C29 0.2(8) . . . . ?
Ni N6 C33 C29 -178.4(4) . . . . ?
C32 N6 C33 C34 -179.9(5) . . . . ?
Ni N6 C33 C34 1.4(6) . . . . ?
C30 C29 C33 N6 -2.3(8) . . . . ?
C28 C29 C33 N6 -179.9(6) . . . . ?
C30 C29 C33 C34 177.9(5) . . . . ?
C28 C29 C33 C34 0.3(9) . . . . ?
C23 N5 C34 C26 0.3(8) . . . . ?
Ni N5 C34 C26 177.6(5) . . . . ?
C23 N5 C34 C33 179.4(5) . . . . ?
Ni N5 C34 C33 -3.3(6) . . . . ?
C25 C26 C34 N5 -0.2(9) . . . . ?
C27 C26 C34 N5 178.8(6) . . . . ?
C25 C26 C34 C33 -179.3(5) . . . . ?
C27 C26 C34 C33 -0.3(9) . . . . ?
N6 C33 C34 N5 1.3(7) . . . . ?
C29 C33 C34 N5 -178.9(5) . . . . ?
N6 C33 C34 C26 -179.6(5) . . . . ?
C29 C33 C34 C26 0.3(8) . . . . ?
