#------------------------------------------------------------------------------
#$Date: 2021-09-28 01:55:29 +0300 (Tue, 28 Sep 2021) $
#$Revision: 269329 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/84/7708434.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_7708434
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         'C33 H25 N7 Ni O S2, C H4 O, 2(H2 O)'
_chemical_formula_sum            'C34 H33 N7 Ni O4 S2'
_chemical_formula_weight         726.50
_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   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-07-15 deposited with the CCDC.	2021-09-20 downloaded from the CCDC.
;
_cell_angle_alpha                104.095(9)
_cell_angle_beta                 96.477(8)
_cell_angle_gamma                95.991(7)
_cell_formula_units_Z            2
_cell_length_a                   10.8202(9)
_cell_length_b                   12.6519(12)
_cell_length_c                   12.8207(15)
_cell_measurement_reflns_used    4393
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      28.8652
_cell_measurement_theta_min      2.0239
_cell_volume                     1675.5(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Shelxt (Sheldrick, 1996)'
_diffrn_ambient_temperature      299(2)
_diffrn_detector_area_resol_mean 16.0938
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.848
_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  0.0260
_diffrn_reflns_av_unetI/netI     0.0452
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.848
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13193
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.848
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         28.929
_diffrn_reflns_theta_min         2.028
_exptl_absorpt_coefficient_mu    0.754
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79349
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_description       needle
_exptl_crystal_F_000             756
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.088
_refine_diff_density_min         -0.547
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         7516
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_gt           0.0501
_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)+(0.0550P)²+2.1441P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1320
_refine_ls_wR_factor_ref         0.1416
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6090
_reflns_number_total             7516
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt02285g2.cif
_cod_data_source_block           shelx
_cod_database_code               7708434
_shelx_shelxl_version_number     2014/7
_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
Ni Ni 0.73439(4) 0.74857(3) 0.50939(3) 0.02684(12) Uani 1 1 d . . . . .
S1 S 1.05312(8) 0.89753(7) 0.61749(7) 0.0407(2) Uani 1 1 d . . . . .
S2 S 0.96987(10) 0.94659(9) 0.84135(7) 0.0534(3) Uani 1 1 d . . . . .
O1 O 0.59861(19) 0.73620(17) 0.60501(17) 0.0314(5) Uani 1 1 d . . . . .
N1 N 0.8358(2) 0.8149(2) 0.6635(2) 0.0309(5) Uani 1 1 d . . . . .
N2 N 0.7639(3) 0.8057(2) 0.7458(2) 0.0345(6) Uani 1 1 d . . . . .
N3 N 0.3938(3) 0.7285(3) 0.9344(3) 0.0578(9) Uani 1 1 d . . . . .
N4 N 0.6959(2) 0.9013(2) 0.4847(2) 0.0291(5) Uani 1 1 d . . . . .
N5 N 0.5894(2) 0.6980(2) 0.3725(2) 0.0312(5) Uani 1 1 d . . . . .
N6 N 0.8656(2) 0.7293(2) 0.3988(2) 0.0313(5) Uani 1 1 d . . . . .
N7 N 0.7650(2) 0.5853(2) 0.4994(2) 0.0291(5) Uani 1 1 d . . . . .
C1 C 0.5622(3) 0.7524(3) 0.7868(2) 0.0325(7) Uani 1 1 d . . . . .
C2 C 0.4405(3) 0.6977(3) 0.7527(3) 0.0391(7) Uani 1 1 d . . . . .
H2A H 0.4121 0.6683 0.6791 0.047 Uiso 1 1 calc R U . . .
C3 C 0.3624(4) 0.6873(3) 0.8279(3) 0.0511(9) Uani 1 1 d . . . . .
H3A H 0.2822 0.6488 0.8026 0.061 Uiso 1 1 calc R U . . .
C4 C 0.5084(4) 0.7806(4) 0.9664(3) 0.0644(13) Uani 1 1 d . . . . .
H4A H 0.5329 0.8105 1.0405 0.077 Uiso 1 1 calc R U . . .
C5 C 0.5963(4) 0.7943(4) 0.8972(3) 0.0552(11) Uani 1 1 d . . . . .
H5A H 0.6766 0.8312 0.9252 0.066 Uiso 1 1 calc R U . . .
C6 C 0.6466(3) 0.7652(2) 0.7064(2) 0.0281(6) Uani 1 1 d . . . . .
C7 C 0.9461(3) 0.8767(2) 0.6987(2) 0.0301(6) Uani 1 1 d . . . . .
C8 C 1.1308(4) 1.0114(4) 0.8670(4) 0.0629(12) Uani 1 1 d . . . . .
H8A H 1.1497 1.0364 0.8041 0.075 Uiso 1 1 calc R U . . .
H8B H 1.1400 1.0757 0.9282 0.075 Uiso 1 1 calc R U . . .
C9 C 1.2236(5) 0.9387(5) 0.8906(6) 0.103(2) Uani 1 1 d . . . . .
H9A H 1.3068 0.9784 0.9034 0.155 Uiso 1 1 calc R U . . .
H9B H 1.2071 0.9150 0.9540 0.155 Uiso 1 1 calc R U . . .
H9C H 1.2169 0.8757 0.8298 0.155 Uiso 1 1 calc R U . . .
C10 C 0.7483(3) 1.0006(3) 0.5415(3) 0.0346(7) Uani 1 1 d . . . . .
H10A H 0.8127 1.0071 0.5982 0.042 Uiso 1 1 calc R U . . .
C11 C 0.7102(3) 1.0976(3) 0.5195(3) 0.0399(8) Uani 1 1 d . . . . .
H11A H 0.7486 1.1662 0.5619 0.048 Uiso 1 1 calc R U . . .
C12 C 0.6172(3) 1.0902(3) 0.4360(3) 0.0425(8) Uani 1 1 d . . . . .
H12A H 0.5914 1.1535 0.4211 0.051 Uiso 1 1 calc R U . . .
C13 C 0.5605(3) 0.9855(3) 0.3724(3) 0.0373(7) Uani 1 1 d . . . . .
C14 C 0.4608(4) 0.9686(3) 0.2842(3) 0.0481(9) Uani 1 1 d . . . . .
H14A H 0.4323 1.0291 0.2652 0.058 Uiso 1 1 calc R U . . .
C15 C 0.4072(4) 0.8658(3) 0.2280(3) 0.0496(9) Uani 1 1 d . . . . .
H15A H 0.3425 0.8570 0.1709 0.060 Uiso 1 1 calc R U . . .
C17 C 0.3960(4) 0.6618(3) 0.1998(3) 0.0489(9) Uani 1 1 d . . . . .
H17A H 0.3312 0.6489 0.1422 0.059 Uiso 1 1 calc R U . . .
C16 C 0.4484(3) 0.7704(3) 0.2549(3) 0.0408(8) Uani 1 1 d . . . . .
C18 C 0.4407(4) 0.5754(3) 0.2312(3) 0.0507(9) Uani 1 1 d . . . . .
H18A H 0.4073 0.5033 0.1951 0.061 Uiso 1 1 calc R U . . .
C19 C 0.5379(3) 0.5977(3) 0.3190(3) 0.0401(8) Uani 1 1 d . . . . .
H19A H 0.5674 0.5387 0.3405 0.048 Uiso 1 1 calc R U . . .
C20 C 0.5458(3) 0.7841(3) 0.3412(2) 0.0316(6) Uani 1 1 d . . . . .
C21 C 0.6028(3) 0.8932(2) 0.4010(2) 0.0308(6) Uani 1 1 d . . . . .
C22 C 0.9139(3) 0.8009(3) 0.3491(3) 0.0416(8) Uani 1 1 d . . . . .
H22A H 0.8944 0.8724 0.3671 0.050 Uiso 1 1 calc R U . . .
C23 C 0.9930(4) 0.7731(3) 0.2705(3) 0.0495(9) Uani 1 1 d . . . . .
H23A H 1.0243 0.8253 0.2367 0.059 Uiso 1 1 calc R U . . .
C24 C 1.0243(4) 0.6688(3) 0.2436(3) 0.0491(9) Uani 1 1 d . . . . .
H24A H 1.0765 0.6497 0.1911 0.059 Uiso 1 1 calc R U . . .
C25 C 0.9766(3) 0.5903(3) 0.2959(3) 0.0389(7) Uani 1 1 d . . . . .
C26 C 1.0050(3) 0.4795(3) 0.2757(3) 0.0489(9) Uani 1 1 d . . . . .
H26A H 1.0576 0.4562 0.2246 0.059 Uiso 1 1 calc R U . . .
C27 C 0.9573(3) 0.4078(3) 0.3290(3) 0.0468(9) Uani 1 1 d . . . . .
H27A H 0.9785 0.3369 0.3148 0.056 Uiso 1 1 calc R U . . .
C28 C 0.8747(3) 0.4404(3) 0.4067(3) 0.0367(7) Uani 1 1 d . . . . .
C29 C 0.8199(3) 0.3695(3) 0.4632(3) 0.0438(8) Uani 1 1 d . . . . .
H29A H 0.8379 0.2977 0.4523 0.053 Uiso 1 1 calc R U . . .
C30 C 0.7401(4) 0.4074(3) 0.5340(3) 0.0443(8) Uani 1 1 d . . . . .
H30A H 0.7026 0.3613 0.5712 0.053 Uiso 1 1 calc R U . . .
C31 C 0.7148(3) 0.5156(3) 0.5505(3) 0.0372(7) Uani 1 1 d . . . . .
H31A H 0.6603 0.5401 0.5996 0.045 Uiso 1 1 calc R U . . .
C32 C 0.8438(3) 0.5482(2) 0.4277(2) 0.0283(6) Uani 1 1 d . . . . .
C33 C 0.8963(3) 0.6253(2) 0.3730(2) 0.0295(6) Uani 1 1 d . . . . .
O1W O 0.1495(4) 0.6730(5) 1.0023(3) 0.0913(13) Uani 1 1 d D . . . .
H1W1 H 0.219(4) 0.694(7) 0.989(7) 0.19(4) Uiso 1 1 d D . . . .
H1W2 H 0.148(9) 0.606(2) 0.991(9) 0.21(6) Uiso 1 1 d D . . . .
O2W O 0.8986(5) 0.7096(4) 0.9308(5) 0.1000(14) Uani 1 1 d D . . . .
H2W1 H 0.972(3) 0.720(5) 0.961(5) 0.09(2) Uiso 1 1 d D . . . .
H2W2 H 0.898(7) 0.756(7) 0.895(7) 0.25(6) Uiso 1 1 d D . . . .
O1S O 0.7897(5) 0.5418(4) 0.9996(4) 0.1072(14) Uani 1 1 d . . . . .
H1S H 0.8182 0.5927 0.9763 0.161 Uiso 1 1 calc R U . . .
C1S C 0.7057(7) 0.5780(6) 1.0701(5) 0.105(2) Uani 1 1 d . . . . .
H1S1 H 0.7204 0.5508 1.1334 0.157 Uiso 1 1 calc R U . . .
H1S2 H 0.6214 0.5513 1.0344 0.157 Uiso 1 1 calc R U . . .
H1S3 H 0.7172 0.6569 1.0912 0.157 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'
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'
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 78.74(9) . . ?
O1 Ni N7 91.17(9) . . ?
N1 Ni N7 95.95(10) . . ?
O1 Ni N4 94.99(9) . . ?
N1 Ni N4 94.97(10) . . ?
N7 Ni N4 168.33(10) . . ?
O1 Ni N6 169.27(9) . . ?
N1 Ni N6 106.96(10) . . ?
N7 Ni N6 79.31(10) . . ?
N4 Ni N6 93.57(10) . . ?
O1 Ni N5 87.63(9) . . ?
N1 Ni N5 164.37(10) . . ?
N7 Ni N5 91.91(10) . . ?
N4 Ni N5 78.48(10) . . ?
N6 Ni N5 87.75(10) . . ?
C7 S2 C8 104.00(19) . . ?
C6 O1 Ni 110.51(18) . . ?
C7 N1 N2 114.1(2) . . ?
C7 N1 Ni 132.9(2) . . ?
N2 N1 Ni 112.16(19) . . ?
C6 N2 N1 111.8(2) . . ?
C4 N3 C3 115.7(3) . . ?
C10 N4 C21 118.0(3) . . ?
C10 N4 Ni 127.9(2) . . ?
C21 N4 Ni 114.06(19) . . ?
C19 N5 C20 118.2(3) . . ?
C19 N5 Ni 128.8(2) . . ?
C20 N5 Ni 113.0(2) . . ?
C22 N6 C33 118.3(3) . . ?
C22 N6 Ni 129.2(2) . . ?
C33 N6 Ni 112.42(19) . . ?
C31 N7 C32 117.8(3) . . ?
C31 N7 Ni 128.6(2) . . ?
C32 N7 Ni 113.56(19) . . ?
C5 C1 C2 116.3(3) . . ?
C5 C1 C6 123.3(3) . . ?
C2 C1 C6 120.4(3) . . ?
C3 C2 C1 120.0(3) . . ?
C3 C2 H2A 120.0 . . ?
C1 C2 H2A 120.0 . . ?
N3 C3 C2 124.2(3) . . ?
N3 C3 H3A 117.9 . . ?
C2 C3 H3A 117.9 . . ?
N3 C4 C5 124.8(4) . . ?
N3 C4 H4A 117.6 . . ?
C5 C4 H4A 117.6 . . ?
C1 C5 C4 118.9(3) . . ?
C1 C5 H5A 120.5 . . ?
C4 C5 H5A 120.5 . . ?
O1 C6 N2 126.3(3) . . ?
O1 C6 C1 117.5(3) . . ?
N2 C6 C1 116.2(3) . . ?
N1 C7 S1 123.8(2) . . ?
N1 C7 S2 114.5(2) . . ?
S1 C7 S2 121.57(18) . . ?
C9 C8 S2 114.1(4) . . ?
C9 C8 H8A 108.7 . . ?
S2 C8 H8A 108.7 . . ?
C9 C8 H8B 108.7 . . ?
S2 C8 H8B 108.7 . . ?
H8A C8 H8B 107.6 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N4 C10 C11 122.5(3) . . ?
N4 C10 H10A 118.7 . . ?
C11 C10 H10A 118.7 . . ?
C12 C11 C10 119.8(3) . . ?
C12 C11 H11A 120.1 . . ?
C10 C11 H11A 120.1 . . ?
C11 C12 C13 119.3(3) . . ?
C11 C12 H12A 120.4 . . ?
C13 C12 H12A 120.4 . . ?
C12 C13 C21 117.3(3) . . ?
C12 C13 C14 123.7(3) . . ?
C21 C13 C14 119.0(3) . . ?
C15 C14 C13 121.1(3) . . ?
C15 C14 H14A 119.4 . . ?
C13 C14 H14A 119.4 . . ?
C14 C15 C16 121.1(3) . . ?
C14 C15 H15A 119.4 . . ?
C16 C15 H15A 119.4 . . ?
C18 C17 C16 119.8(3) . . ?
C18 C17 H17A 120.1 . . ?
C16 C17 H17A 120.1 . . ?
C20 C16 C17 117.2(3) . . ?
C20 C16 C15 119.2(3) . . ?
C17 C16 C15 123.6(3) . . ?
C17 C18 C19 118.7(4) . . ?
C17 C18 H18A 120.6 . . ?
C19 C18 H18A 120.6 . . ?
N5 C19 C18 123.2(3) . . ?
N5 C19 H19A 118.4 . . ?
C18 C19 H19A 118.4 . . ?
N5 C20 C16 122.8(3) . . ?
N5 C20 C21 117.5(3) . . ?
C16 C20 C21 119.7(3) . . ?
N4 C21 C13 123.1(3) . . ?
N4 C21 C20 117.0(3) . . ?
C13 C21 C20 119.8(3) . . ?
N6 C22 C23 122.6(3) . . ?
N6 C22 H22A 118.7 . . ?
C23 C22 H22A 118.7 . . ?
C24 C23 C22 119.8(3) . . ?
C24 C23 H23A 120.1 . . ?
C22 C23 H23A 120.1 . . ?
C23 C24 C25 119.6(3) . . ?
C23 C24 H24A 120.2 . . ?
C25 C24 H24A 120.2 . . ?
C33 C25 C24 116.7(3) . . ?
C33 C25 C26 119.0(3) . . ?
C24 C25 C26 124.4(3) . . ?
C27 C26 C25 121.8(3) . . ?
C27 C26 H26A 119.1 . . ?
C25 C26 H26A 119.1 . . ?
C26 C27 C28 120.5(3) . . ?
C26 C27 H27A 119.7 . . ?
C28 C27 H27A 119.7 . . ?
C32 C28 C29 117.4(3) . . ?
C32 C28 C27 119.1(3) . . ?
C29 C28 C27 123.5(3) . . ?
C30 C29 C28 119.2(3) . . ?
C30 C29 H29A 120.4 . . ?
C28 C29 H29A 120.4 . . ?
C29 C30 C31 119.9(3) . . ?
C29 C30 H30A 120.1 . . ?
C31 C30 H30A 120.1 . . ?
N7 C31 C30 122.9(3) . . ?
N7 C31 H31A 118.6 . . ?
C30 C31 H31A 118.6 . . ?
N7 C32 C28 122.8(3) . . ?
N7 C32 C33 116.6(3) . . ?
C28 C32 C33 120.6(3) . . ?
N6 C33 C25 123.1(3) . . ?
N6 C33 C32 117.9(3) . . ?
C25 C33 C32 119.0(3) . . ?
H1W1 O1W H1W2 104(3) . . ?
H2W1 O2W H2W2 103(3) . . ?
C1S O1S H1S 109.5 . . ?
O1S C1S H1S1 109.5 . . ?
O1S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
O1S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
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 2.034(2) . ?
Ni N1 2.079(3) . ?
Ni N7 2.102(2) . ?
Ni N4 2.107(2) . ?
Ni N6 2.108(3) . ?
Ni N5 2.138(3) . ?
S1 C7 1.684(3) . ?
S2 C7 1.803(3) . ?
S2 C8 1.804(4) . ?
O1 C6 1.293(3) . ?
N1 C7 1.324(4) . ?
N1 N2 1.399(4) . ?
N2 C6 1.312(4) . ?
N3 C4 1.312(5) . ?
N3 C3 1.328(5) . ?
N4 C10 1.321(4) . ?
N4 C21 1.363(4) . ?
N5 C19 1.317(4) . ?
N5 C20 1.359(4) . ?
N6 C22 1.325(4) . ?
N6 C33 1.362(4) . ?
N7 C31 1.328(4) . ?
N7 C32 1.357(4) . ?
C1 C5 1.377(5) . ?
C1 C2 1.391(4) . ?
C1 C6 1.478(4) . ?
C2 C3 1.373(5) . ?
C2 H2A 0.9300 . ?
C3 H3A 0.9300 . ?
C4 C5 1.398(5) . ?
C4 H4A 0.9300 . ?
C5 H5A 0.9300 . ?
C8 C9 1.485(7) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.416(4) . ?
C10 H10A 0.9300 . ?
C11 C12 1.363(5) . ?
C11 H11A 0.9300 . ?
C12 C13 1.409(5) . ?
C12 H12A 0.9300 . ?
C13 C21 1.410(4) . ?
C13 C14 1.431(5) . ?
C14 C15 1.357(6) . ?
C14 H14A 0.9300 . ?
C15 C16 1.434(5) . ?
C15 H15A 0.9300 . ?
C17 C18 1.368(5) . ?
C17 C16 1.407(5) . ?
C17 H17A 0.9300 . ?
C16 C20 1.403(4) . ?
C18 C19 1.403(5) . ?
C18 H18A 0.9300 . ?
C19 H19A 0.9300 . ?
C20 C21 1.440(4) . ?
C22 C23 1.398(5) . ?
C22 H22A 0.9300 . ?
C23 C24 1.367(6) . ?
C23 H23A 0.9300 . ?
C24 C25 1.414(5) . ?
C24 H24A 0.9300 . ?
C25 C33 1.410(4) . ?
C25 C26 1.434(5) . ?
C26 C27 1.357(6) . ?
C26 H26A 0.9300 . ?
C27 C28 1.428(5) . ?
C27 H27A 0.9300 . ?
C28 C32 1.407(4) . ?
C28 C29 1.408(5) . ?
C29 C30 1.359(5) . ?
C29 H29A 0.9300 . ?
C30 C31 1.394(5) . ?
C30 H30A 0.9300 . ?
C31 H31A 0.9300 . ?
C32 C33 1.441(4) . ?
O1W H1W1 0.82(2) . ?
O1W H1W2 0.83(2) . ?
O2W H2W1 0.828(19) . ?
O2W H2W2 0.83(2) . ?
O1S C1S 1.386(7) . ?
O1S H1S 0.8200 . ?
C1S H1S1 0.9600 . ?
C1S H1S2 0.9600 . ?
C1S H1S3 0.9600 . ?
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
C8 H8A S1 0.97 2.63 3.148(4) 113.9 .
C19 H19A N7 0.93 2.69 3.222(4) 117.1 .
C22 H22A S1 0.93 2.86 3.709(4) 152.1 2_776
C31 H31A O1 0.93 2.62 3.136(4) 115.4 .
O1W H1W1 N3 0.82(2) 2.13(3) 2.944(5) 172(9) .
O1W H1W2 O1S 0.83(2) 2.07(4) 2.857(8) 158(10) 2_667
O2W H2W1 O1W 0.828(19) 2.12(3) 2.887(7) 155(6) 1_655
O2W H2W2 S2 0.83(2) 2.73(4) 3.506(5) 157(7) .
O2W H2W2 N2 0.83(2) 2.51(4) 3.197(7) 141(7) .
O1S H1S O2W 0.82 1.88 2.701(6) 174.5 .
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
C7 N1 N2 C6 165.8(3) . . . . ?
Ni N1 N2 C6 -5.0(3) . . . . ?
C5 C1 C2 C3 -0.6(5) . . . . ?
C6 C1 C2 C3 -179.3(3) . . . . ?
C4 N3 C3 C2 -1.1(7) . . . . ?
C1 C2 C3 N3 1.5(6) . . . . ?
C3 N3 C4 C5 -0.2(8) . . . . ?
C2 C1 C5 C4 -0.5(6) . . . . ?
C6 C1 C5 C4 178.1(4) . . . . ?
N3 C4 C5 C1 1.0(8) . . . . ?
Ni O1 C6 N2 5.1(4) . . . . ?
Ni O1 C6 C1 -175.1(2) . . . . ?
N1 N2 C6 O1 0.0(4) . . . . ?
N1 N2 C6 C1 -179.8(2) . . . . ?
C5 C1 C6 O1 -170.4(3) . . . . ?
C2 C1 C6 O1 8.2(4) . . . . ?
C5 C1 C6 N2 9.5(5) . . . . ?
C2 C1 C6 N2 -171.9(3) . . . . ?
N2 N1 C7 S1 177.6(2) . . . . ?
Ni N1 C7 S1 -14.0(4) . . . . ?
N2 N1 C7 S2 -6.7(3) . . . . ?
Ni N1 C7 S2 161.74(17) . . . . ?
C8 S2 C7 N1 174.5(3) . . . . ?
C8 S2 C7 S1 -9.7(3) . . . . ?
C7 S2 C8 C9 -85.1(4) . . . . ?
C21 N4 C10 C11 0.9(4) . . . . ?
Ni N4 C10 C11 -177.2(2) . . . . ?
N4 C10 C11 C12 -0.8(5) . . . . ?
C10 C11 C12 C13 -0.2(5) . . . . ?
C11 C12 C13 C21 1.2(5) . . . . ?
C11 C12 C13 C14 178.9(3) . . . . ?
C12 C13 C14 C15 -177.9(3) . . . . ?
C21 C13 C14 C15 -0.2(5) . . . . ?
C13 C14 C15 C16 0.0(6) . . . . ?
C18 C17 C16 C20 -0.1(5) . . . . ?
C18 C17 C16 C15 -179.7(4) . . . . ?
C14 C15 C16 C20 0.1(6) . . . . ?
C14 C15 C16 C17 179.7(4) . . . . ?
C16 C17 C18 C19 0.5(6) . . . . ?
C20 N5 C19 C18 0.2(5) . . . . ?
Ni N5 C19 C18 178.5(3) . . . . ?
C17 C18 C19 N5 -0.6(6) . . . . ?
C19 N5 C20 C16 0.2(5) . . . . ?
Ni N5 C20 C16 -178.3(2) . . . . ?
C19 N5 C20 C21 179.7(3) . . . . ?
Ni N5 C20 C21 1.1(3) . . . . ?
C17 C16 C20 N5 -0.3(5) . . . . ?
C15 C16 C20 N5 179.3(3) . . . . ?
C17 C16 C20 C21 -179.7(3) . . . . ?
C15 C16 C20 C21 -0.1(5) . . . . ?
C10 N4 C21 C13 0.2(4) . . . . ?
Ni N4 C21 C13 178.5(2) . . . . ?
C10 N4 C21 C20 -179.1(3) . . . . ?
Ni N4 C21 C20 -0.8(3) . . . . ?
C12 C13 C21 N4 -1.2(5) . . . . ?
C14 C13 C21 N4 -179.0(3) . . . . ?
C12 C13 C21 C20 178.1(3) . . . . ?
C14 C13 C21 C20 0.2(4) . . . . ?
N5 C20 C21 N4 -0.2(4) . . . . ?
C16 C20 C21 N4 179.2(3) . . . . ?
N5 C20 C21 C13 -179.5(3) . . . . ?
C16 C20 C21 C13 -0.1(4) . . . . ?
C33 N6 C22 C23 1.0(5) . . . . ?
Ni N6 C22 C23 -174.7(3) . . . . ?
N6 C22 C23 C24 -0.8(6) . . . . ?
C22 C23 C24 C25 -0.4(6) . . . . ?
C23 C24 C25 C33 1.1(5) . . . . ?
C23 C24 C25 C26 -178.7(3) . . . . ?
C33 C25 C26 C27 -0.4(5) . . . . ?
C24 C25 C26 C27 179.5(4) . . . . ?
C25 C26 C27 C28 1.0(6) . . . . ?
C26 C27 C28 C32 -0.2(5) . . . . ?
C26 C27 C28 C29 178.6(3) . . . . ?
C32 C28 C29 C30 0.4(5) . . . . ?
C27 C28 C29 C30 -178.5(3) . . . . ?
C28 C29 C30 C31 -0.7(5) . . . . ?
C32 N7 C31 C30 0.3(5) . . . . ?
Ni N7 C31 C30 177.9(2) . . . . ?
C29 C30 C31 N7 0.3(5) . . . . ?
C31 N7 C32 C28 -0.6(4) . . . . ?
Ni N7 C32 C28 -178.5(2) . . . . ?
C31 N7 C32 C33 179.7(3) . . . . ?
Ni N7 C32 C33 1.7(3) . . . . ?
C29 C28 C32 N7 0.3(4) . . . . ?
C27 C28 C32 N7 179.2(3) . . . . ?
C29 C28 C32 C33 180.0(3) . . . . ?
C27 C28 C32 C33 -1.1(4) . . . . ?
C22 N6 C33 C25 -0.1(4) . . . . ?
Ni N6 C33 C25 176.2(2) . . . . ?
C22 N6 C33 C32 179.8(3) . . . . ?
Ni N6 C33 C32 -3.9(3) . . . . ?
C24 C25 C33 N6 -0.9(5) . . . . ?
C26 C25 C33 N6 179.0(3) . . . . ?
C24 C25 C33 C32 179.2(3) . . . . ?
C26 C25 C33 C32 -0.9(4) . . . . ?
N7 C32 C33 N6 1.5(4) . . . . ?
C28 C32 C33 N6 -178.2(3) . . . . ?
N7 C32 C33 C25 -178.6(3) . . . . ?
C28 C32 C33 C25 1.6(4) . . . . ?
