#------------------------------------------------------------------------------
#$Date: 2025-11-29 22:15:56 +0100 (Sat 29 de Nov de 2025) $
#$Revision: 303826 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/97/7719716.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_7719716
loop_
_publ_author_name
'Rayasingh, Amlan Ranjan'
'Manivannan, Vadivelu'
_publ_section_title
;
 Group 10 complexes of benzothiazolehydrazone- and
 imidazo[1,5-a]pyridine-based ligands: structural artistry,
 biophysical study, and catalytic activity.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16939
_journal_page_last               16954
_journal_paper_doi               10.1039/d5dt02077h
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C34 H22 N8 Ni S2, 1.375[C3H7NO]'
_chemical_formula_sum            'C34 H22 N8 Ni S2'
_chemical_formula_weight         665.42
_chemical_name_systematic        151-13Ni
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2024-11-26
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2025-05-23 deposited with the CCDC.	2025-10-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.574(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.4104(3)
_cell_length_b                   17.5319(6)
_cell_length_c                   20.6855(7)
_cell_measurement_reflns_used    4860
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.4870
_cell_measurement_theta_min      2.6550
_cell_volume                     3383.0(2)
_computing_cell_refinement       'CrysAlisPro 1.171.40.23a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.23a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.23a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2760
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.880
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -47.00   0.00   1.00   14.23    --   20.76 -57.00 -30.00   47
  2  ω    -38.00  25.00   1.00   14.23    --   20.76 -57.00  90.00   63
  3  ω    -23.00  86.00   1.00   14.23    --   20.76  19.00 -60.00  109
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0717949000
_diffrn_orient_matrix_UB_12      0.0113364000
_diffrn_orient_matrix_UB_13      0.0016321000
_diffrn_orient_matrix_UB_21      0.0241702000
_diffrn_orient_matrix_UB_22      0.0258097000
_diffrn_orient_matrix_UB_23      0.0255070000
_diffrn_orient_matrix_UB_31      0.0065605000
_diffrn_orient_matrix_UB_32      0.0290203000
_diffrn_orient_matrix_UB_33      -0.0233080000
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_av_unetI/netI     0.0636
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.880
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            14614
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.880
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.789
_diffrn_reflns_theta_min         2.276
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.733
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.38096
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.23a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic dark red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_description       block
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.045
_refine_diff_density_max         0.795
_refine_diff_density_min         -0.629
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         7749
_refine_ls_number_restraints     423
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0866
_refine_ls_R_factor_gt           0.0708
_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)+(0.0614P)²+8.8969P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1747
_refine_ls_wR_factor_ref         0.1844
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6183
_reflns_number_total             7749
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt02077h2.cif
_cod_data_source_block           1e
_cod_depositor_comments
'Adding full bibliography for 7719702--7719718.cif.'
_cod_database_code               7719716
_shelx_shelxl_version_number     2019/1
_chemical_oxdiff_formula         CHNOSNi
_chemical_oxdiff_usercomment     Mo
_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.
;
_shelx_estimated_absorpt_t_max   0.968
_shelx_estimated_absorpt_t_min   0.898
_diffrn_oxdiff_ac4_digest_frames
;
012f97110ec2963b06be8995d8eb00a99300027b854
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C10(H10), C13(H13), C14(H14),
 C15(H15), C16(H16), C18(H18), C19(H19), C20(H20), C22(H22), C23(H23), C24(H24),
  C27(H27), C30(H30), C31(H31), C32(H32), C33(H33)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_original_sample_id 151-13Ni
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.501
_oxdiff_exptl_absorpt_empirical_full_min 0.592
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 0.33018(5) 0.75976(3) 0.55900(2) 0.02398(15) Uani 1 1 d . . . . .
S1 S 0.80662(11) 0.75601(7) 0.61575(6) 0.0386(3) Uani 1 1 d . . . . .
S2 S 0.13194(16) 0.82479(9) 0.73698(6) 0.0554(4) Uani 1 1 d . . . . .
N8 N 0.5308(4) 0.73451(18) 0.60968(15) 0.0267(7) Uani 1 1 d . . . . .
N7 N 0.6034(4) 0.8307(2) 0.54004(17) 0.0333(8) Uani 1 1 d . . . . .
N6 N 0.4568(3) 0.83894(18) 0.52239(15) 0.0266(7) Uani 1 1 d . . . . .
N4 N 0.2707(4) 0.8245(2) 0.63567(16) 0.0298(7) Uani 1 1 d . . . . .
N1 N 0.3666(4) 0.6723(2) 0.48872(16) 0.0340(8) Uani 1 1 d . . . . .
N2 N 0.2118(3) 0.68286(19) 0.60287(15) 0.0279(7) Uani 1 1 d . . . . .
N3 N 0.1534(4) 0.7085(2) 0.65720(17) 0.0355(8) Uani 1 1 d . . . . .
N5 N 0.1521(4) 0.8037(2) 0.49301(16) 0.0324(7) Uani 1 1 d . . . . .
C1 C 0.0329(5) 0.7635(3) 0.4884(2) 0.0463(12) Uani 1 1 d . . . . .
H1 H 0.038675 0.714119 0.504970 0.056 Uiso 1 1 calc R U . . .
C2 C -0.1006(6) 0.7895(4) 0.4607(3) 0.0613(15) Uani 1 1 d . . . . .
H2 H -0.180849 0.758164 0.458480 0.074 Uiso 1 1 calc R U . . .
C3 C -0.1109(5) 0.8609(4) 0.4373(3) 0.0541(13) Uani 1 1 d . . . . .
H3 H -0.200249 0.880457 0.420774 0.065 Uiso 1 1 calc R U . . .
C4 C 0.0110(5) 0.9061(3) 0.4374(2) 0.0408(10) Uani 1 1 d . . . . .
C5 C 0.0067(6) 0.9806(3) 0.4099(3) 0.0521(13) Uani 1 1 d . . . . .
H5 H -0.081342 1.001782 0.393529 0.063 Uiso 1 1 calc R U . . .
C6 C 0.1265(6) 1.0210(3) 0.4071(3) 0.0557(13) Uani 1 1 d . . . . .
H6 H 0.121547 1.069409 0.388594 0.067 Uiso 1 1 calc R U . . .
C7 C 0.2588(6) 0.9899(3) 0.4320(2) 0.0465(12) Uani 1 1 d . . . . .
H7 H 0.341127 1.018408 0.429358 0.056 Uiso 1 1 calc R U . . .
C8 C 0.1452(4) 0.8749(2) 0.46501(18) 0.0307(8) Uani 1 1 d . . . . .
C9 C 0.2731(5) 0.9178(2) 0.4609(2) 0.0335(9) Uani 1 1 d . . . . .
C10 C 0.4193(5) 0.8950(2) 0.4842(2) 0.0345(9) Uani 1 1 d . . . . .
H10 H 0.492346 0.923839 0.470216 0.041 Uiso 1 1 calc R U . . .
C11 C 0.6276(4) 0.7759(2) 0.58446(19) 0.0284(8) Uani 1 1 d . . . . .
C12 C 0.7453(4) 0.6897(2) 0.6683(2) 0.0326(9) Uani 1 1 d . . . . .
C13 C 0.8247(5) 0.6460(3) 0.7160(2) 0.0465(12) Uani 1 1 d . . . . .
H13 H 0.924192 0.649305 0.723114 0.056 Uiso 1 1 calc R U . . .
C14 C 0.7513(6) 0.5970(3) 0.7527(3) 0.0519(12) Uani 1 1 d . . . . .
H14 H 0.802727 0.566628 0.784423 0.062 Uiso 1 1 calc R U . . .
C15 C 0.6041(6) 0.5925(3) 0.7432(2) 0.0471(12) Uani 1 1 d . . . . .
H15 H 0.557636 0.559468 0.768588 0.056 Uiso 1 1 calc R U . . .
C16 C 0.5239(5) 0.6369(3) 0.6959(2) 0.0371(9) Uani 1 1 d . . . . .
H16 H 0.424441 0.633470 0.689636 0.044 Uiso 1 1 calc R U . . .
C17 C 0.5944(4) 0.6867(2) 0.65797(18) 0.0279(8) Uani 1 1 d . . . . .
C18 C 0.4471(7) 0.6929(3) 0.4447(2) 0.0558(14) Uani 1 1 d . . . . .
H18 H 0.476062 0.743612 0.444713 0.067 Uiso 1 1 calc R U . . .
C19 C 0.4931(8) 0.6447(4) 0.3974(3) 0.0743(19) Uani 1 1 d . . . . .
H19 H 0.551531 0.662557 0.367795 0.089 Uiso 1 1 calc R U . . .
C20 C 0.4495(7) 0.5715(4) 0.3966(3) 0.0676(17) Uani 1 1 d . . . . .
H20 H 0.477865 0.537935 0.365961 0.081 Uiso 1 1 calc R U . . .
C21 C 0.3623(6) 0.5460(3) 0.4413(3) 0.0538(13) Uani 1 1 d . . . . .
C22 C 0.3126(8) 0.4690(3) 0.4405(4) 0.078(2) Uani 1 1 d . . . . .
H22 H 0.339833 0.435043 0.409862 0.093 Uiso 1 1 calc R U . . .
C23 C 0.2282(9) 0.4452(4) 0.4831(4) 0.081(2) Uani 1 1 d . . . . .
H23 H 0.195269 0.395108 0.481468 0.098 Uiso 1 1 calc R U . . .
C24 C 0.1890(6) 0.4948(3) 0.5299(3) 0.0567(14) Uani 1 1 d . . . . .
H24 H 0.129959 0.476830 0.559167 0.068 Uiso 1 1 calc R U . . .
C25 C 0.2345(5) 0.5707(3) 0.5349(2) 0.0386(10) Uani 1 1 d . . . . .
C26 C 0.3213(5) 0.5985(2) 0.4886(2) 0.0346(9) Uani 1 1 d . . . . .
C27 C 0.1849(5) 0.6129(2) 0.5875(2) 0.0358(9) Uani 1 1 d . . . . .
H27 H 0.127191 0.586469 0.613052 0.043 Uiso 1 1 calc R U . . .
C28 C 0.1915(4) 0.7804(3) 0.66935(19) 0.0331(9) Uani 1 1 d . . . . .
C29 C 0.2237(5) 0.9077(3) 0.7207(2) 0.0411(10) Uani 1 1 d . . . . .
C30 C 0.2331(6) 0.9765(3) 0.7532(2) 0.0524(12) Uani 1 1 d . . . . .
H30 H 0.186964 0.983110 0.789956 0.063 Uiso 1 1 calc R U . . .
C31 C 0.3100(6) 1.0349(3) 0.7315(3) 0.0532(13) Uani 1 1 d . . . . .
H31 H 0.316516 1.081463 0.753200 0.064 Uiso 1 1 calc R U . . .
C32 C 0.3783(5) 1.0242(3) 0.6769(3) 0.0476(11) Uani 1 1 d . . . . .
H32 H 0.431430 1.064081 0.662599 0.057 Uiso 1 1 calc R U . . .
C33 C 0.3700(5) 0.9561(3) 0.6431(2) 0.0391(10) Uani 1 1 d . . . . .
H33 H 0.416960 0.950201 0.606591 0.047 Uiso 1 1 calc R U . . .
C34 C 0.2899(4) 0.8962(2) 0.66454(19) 0.0306(8) 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 0.0033 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'
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
N8 Ni1 N4 92.82(13) . . ?
N8 Ni1 N1 88.53(13) . . ?
N8 Ni1 N5 166.06(13) . . ?
N6 Ni1 N8 78.24(13) . . ?
N6 Ni1 N4 98.09(13) . . ?
N6 Ni1 N1 94.63(13) . . ?
N6 Ni1 N5 88.00(13) . . ?
N4 Ni1 N1 167.22(14) . . ?
N4 Ni1 N5 91.31(13) . . ?
N2 Ni1 N8 98.51(13) . . ?
N2 Ni1 N6 175.37(13) . . ?
N2 Ni1 N4 78.68(13) . . ?
N2 Ni1 N1 88.54(14) . . ?
N2 Ni1 N5 95.35(13) . . ?
N5 Ni1 N1 90.39(14) . . ?
C12 S1 C11 88.99(19) . . ?
C29 S2 C28 89.8(2) . . ?
C11 N8 Ni1 108.1(3) . . ?
C11 N8 C17 111.3(3) . . ?
C17 N8 Ni1 140.5(3) . . ?
C11 N7 N6 109.3(3) . . ?
N7 N6 Ni1 116.2(2) . . ?
C10 N6 Ni1 128.6(3) . . ?
C10 N6 N7 115.2(3) . . ?
C28 N4 Ni1 107.9(3) . . ?
C28 N4 C34 110.4(3) . . ?
C34 N4 Ni1 141.6(3) . . ?
C18 N1 Ni1 115.3(3) . . ?
C18 N1 C26 118.1(4) . . ?
C26 N1 Ni1 126.5(3) . . ?
N3 N2 Ni1 116.4(3) . . ?
C27 N2 Ni1 128.5(3) . . ?
C27 N2 N3 115.1(4) . . ?
C28 N3 N2 109.6(3) . . ?
C1 N5 Ni1 115.9(3) . . ?
C1 N5 C8 117.6(4) . . ?
C8 N5 Ni1 125.5(3) . . ?
N5 C1 H1 117.6 . . ?
N5 C1 C2 124.8(5) . . ?
C2 C1 H1 117.6 . . ?
C1 C2 H2 120.8 . . ?
C3 C2 C1 118.3(5) . . ?
C3 C2 H2 120.8 . . ?
C2 C3 H3 119.7 . . ?
C2 C3 C4 120.6(5) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 C5 122.7(5) . . ?
C3 C4 C8 117.9(4) . . ?
C5 C4 C8 119.3(5) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 C4 121.5(5) . . ?
C6 C5 H5 119.2 . . ?
C5 C6 H6 120.2 . . ?
C5 C6 C7 119.6(5) . . ?
C7 C6 H6 120.2 . . ?
C6 C7 H7 118.6 . . ?
C6 C7 C9 122.9(5) . . ?
C9 C7 H7 118.6 . . ?
N5 C8 C4 120.6(4) . . ?
N5 C8 C9 120.6(4) . . ?
C4 C8 C9 118.8(4) . . ?
C7 C9 C8 117.8(4) . . ?
C7 C9 C10 115.1(4) . . ?
C8 C9 C10 127.0(4) . . ?
N6 C10 C9 126.0(4) . . ?
N6 C10 H10 117.0 . . ?
C9 C10 H10 117.0 . . ?
N8 C11 S1 114.9(3) . . ?
N8 C11 N7 127.2(4) . . ?
N7 C11 S1 117.8(3) . . ?
C13 C12 S1 128.4(4) . . ?
C13 C12 C17 121.7(4) . . ?
C17 C12 S1 109.9(3) . . ?
C12 C13 H13 121.0 . . ?
C12 C13 C14 118.0(5) . . ?
C14 C13 H13 121.0 . . ?
C13 C14 H14 119.3 . . ?
C15 C14 C13 121.4(5) . . ?
C15 C14 H14 119.3 . . ?
C14 C15 H15 119.6 . . ?
C14 C15 C16 120.8(5) . . ?
C16 C15 H15 119.6 . . ?
C15 C16 H16 120.3 . . ?
C15 C16 C17 119.3(4) . . ?
C17 C16 H16 120.3 . . ?
N8 C17 C12 114.8(4) . . ?
N8 C17 C16 126.4(4) . . ?
C16 C17 C12 118.8(4) . . ?
N1 C18 H18 117.3 . . ?
N1 C18 C19 125.3(5) . . ?
C19 C18 H18 117.3 . . ?
C18 C19 H19 121.3 . . ?
C20 C19 C18 117.5(6) . . ?
C20 C19 H19 121.3 . . ?
C19 C20 H20 119.8 . . ?
C19 C20 C21 120.3(5) . . ?
C21 C20 H20 119.8 . . ?
C20 C21 C22 121.2(5) . . ?
C20 C21 C26 118.9(5) . . ?
C22 C21 C26 119.9(5) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 C21 120.9(6) . . ?
C23 C22 H22 119.6 . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C24 120.1(6) . . ?
C24 C23 H23 119.9 . . ?
C23 C24 H24 118.6 . . ?
C23 C24 C25 122.9(6) . . ?
C25 C24 H24 118.6 . . ?
C24 C25 C26 118.2(5) . . ?
C24 C25 C27 114.7(4) . . ?
C26 C25 C27 127.0(4) . . ?
N1 C26 C21 119.9(4) . . ?
N1 C26 C25 122.1(4) . . ?
C25 C26 C21 118.0(4) . . ?
N2 C27 C25 127.2(4) . . ?
N2 C27 H27 116.4 . . ?
C25 C27 H27 116.4 . . ?
N4 C28 S2 114.8(3) . . ?
N3 C28 S2 117.8(3) . . ?
N3 C28 N4 127.4(4) . . ?
C30 C29 S2 129.5(4) . . ?
C30 C29 C34 121.5(5) . . ?
C34 C29 S2 109.0(3) . . ?
C29 C30 H30 120.1 . . ?
C31 C30 C29 119.9(5) . . ?
C31 C30 H30 120.1 . . ?
C30 C31 H31 120.3 . . ?
C30 C31 C32 119.5(5) . . ?
C32 C31 H31 120.3 . . ?
C31 C32 H32 119.0 . . ?
C33 C32 C31 121.9(5) . . ?
C33 C32 H32 119.0 . . ?
C32 C33 H33 120.5 . . ?
C32 C33 C34 119.1(4) . . ?
C34 C33 H33 120.5 . . ?
N4 C34 C29 115.9(4) . . ?
N4 C34 C33 125.9(4) . . ?
C33 C34 C29 118.2(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 N8 2.083(3) . ?
Ni1 N6 2.039(3) . ?
Ni1 N4 2.086(3) . ?
Ni1 N1 2.171(3) . ?
Ni1 N2 2.037(3) . ?
Ni1 N5 2.159(3) . ?
S1 C11 1.758(4) . ?
S1 C12 1.742(4) . ?
S2 C28 1.756(4) . ?
S2 C29 1.746(5) . ?
N8 C11 1.324(5) . ?
N8 C17 1.379(5) . ?
N7 N6 1.387(5) . ?
N7 C11 1.328(5) . ?
N6 C10 1.281(5) . ?
N4 C28 1.332(5) . ?
N4 C34 1.394(5) . ?
N1 C18 1.310(6) . ?
N1 C26 1.361(6) . ?
N2 N3 1.389(5) . ?
N2 C27 1.284(5) . ?
N3 C28 1.326(6) . ?
N5 C1 1.318(6) . ?
N5 C8 1.374(5) . ?
C1 H1 0.9300 . ?
C1 C2 1.386(7) . ?
C2 H2 0.9300 . ?
C2 C3 1.342(8) . ?
C3 H3 0.9300 . ?
C3 C4 1.394(7) . ?
C4 C5 1.424(7) . ?
C4 C8 1.424(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.339(8) . ?
C6 H6 0.9300 . ?
C6 C7 1.394(7) . ?
C7 H7 0.9300 . ?
C7 C9 1.396(6) . ?
C8 C9 1.432(6) . ?
C9 C10 1.453(6) . ?
C10 H10 0.9300 . ?
C12 C13 1.386(6) . ?
C12 C17 1.409(6) . ?
C13 H13 0.9300 . ?
C13 C14 1.389(7) . ?
C14 H14 0.9300 . ?
C14 C15 1.375(7) . ?
C15 H15 0.9300 . ?
C15 C16 1.391(6) . ?
C16 H16 0.9300 . ?
C16 C17 1.398(6) . ?
C18 H18 0.9300 . ?
C18 C19 1.403(7) . ?
C19 H19 0.9300 . ?
C19 C20 1.345(9) . ?
C20 H20 0.9300 . ?
C20 C21 1.389(8) . ?
C21 C22 1.429(8) . ?
C21 C26 1.433(6) . ?
C22 H22 0.9300 . ?
C22 C23 1.328(10) . ?
C23 H23 0.9300 . ?
C23 C24 1.388(8) . ?
C24 H24 0.9300 . ?
C24 C25 1.396(6) . ?
C25 C26 1.425(6) . ?
C25 C27 1.442(6) . ?
C27 H27 0.9300 . ?
C29 C30 1.379(7) . ?
C29 C34 1.403(6) . ?
C30 H30 0.9300 . ?
C30 C31 1.364(8) . ?
C31 H31 0.9300 . ?
C31 C32 1.384(7) . ?
C32 H32 0.9300 . ?
C32 C33 1.380(6) . ?
C33 H33 0.9300 . ?
C33 C34 1.399(6) . ?
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
Ni1 N8 C11 S1 -174.26(19) . . . . ?
Ni1 N8 C11 N7 7.3(5) . . . . ?
Ni1 N8 C17 C12 173.4(3) . . . . ?
Ni1 N8 C17 C16 -6.3(7) . . . . ?
Ni1 N6 C10 C9 3.8(6) . . . . ?
Ni1 N4 C28 S2 179.4(2) . . . . ?
Ni1 N4 C28 N3 -0.9(5) . . . . ?
Ni1 N4 C34 C29 -177.2(3) . . . . ?
Ni1 N4 C34 C33 1.7(7) . . . . ?
Ni1 N1 C18 C19 175.3(5) . . . . ?
Ni1 N1 C26 C21 -175.8(4) . . . . ?
Ni1 N1 C26 C25 3.6(6) . . . . ?
Ni1 N2 N3 C28 -0.9(4) . . . . ?
Ni1 N2 C27 C25 0.8(7) . . . . ?
Ni1 N5 C1 C2 165.2(5) . . . . ?
Ni1 N5 C8 C4 -162.4(3) . . . . ?
Ni1 N5 C8 C9 19.9(5) . . . . ?
S1 C12 C13 C14 179.3(4) . . . . ?
S1 C12 C17 N8 0.7(5) . . . . ?
S1 C12 C17 C16 -179.6(3) . . . . ?
S2 C29 C30 C31 -179.1(4) . . . . ?
S2 C29 C34 N4 -0.7(5) . . . . ?
S2 C29 C34 C33 -179.7(3) . . . . ?
N7 N6 C10 C9 -177.3(4) . . . . ?
N6 N7 C11 S1 -178.8(3) . . . . ?
N6 N7 C11 N8 -0.4(6) . . . . ?
N1 C18 C19 C20 1.0(11) . . . . ?
N2 N3 C28 S2 -179.1(3) . . . . ?
N2 N3 C28 N4 1.2(6) . . . . ?
N3 N2 C27 C25 -178.2(4) . . . . ?
N5 C1 C2 C3 -0.7(9) . . . . ?
N5 C8 C9 C7 -179.8(4) . . . . ?
N5 C8 C9 C10 -0.5(7) . . . . ?
C1 N5 C8 C4 5.5(6) . . . . ?
C1 N5 C8 C9 -172.1(4) . . . . ?
C1 C2 C3 C4 3.7(9) . . . . ?
C2 C3 C4 C5 176.6(6) . . . . ?
C2 C3 C4 C8 -2.0(8) . . . . ?
C3 C4 C5 C6 -175.9(5) . . . . ?
C3 C4 C8 N5 -2.7(6) . . . . ?
C3 C4 C8 C9 175.0(4) . . . . ?
C4 C5 C6 C7 -0.6(9) . . . . ?
C4 C8 C9 C7 2.5(6) . . . . ?
C4 C8 C9 C10 -178.1(4) . . . . ?
C5 C4 C8 N5 178.7(4) . . . . ?
C5 C4 C8 C9 -3.7(6) . . . . ?
C5 C6 C7 C9 -0.6(8) . . . . ?
C6 C7 C9 C8 -0.4(7) . . . . ?
C6 C7 C9 C10 -179.8(5) . . . . ?
C7 C9 C10 N6 166.3(4) . . . . ?
C8 N5 C1 C2 -3.9(8) . . . . ?
C8 C4 C5 C6 2.7(8) . . . . ?
C8 C9 C10 N6 -13.0(7) . . . . ?
C11 S1 C12 C13 -177.3(5) . . . . ?
C11 S1 C12 C17 0.7(3) . . . . ?
C11 N8 C17 C12 -2.3(5) . . . . ?
C11 N8 C17 C16 178.1(4) . . . . ?
C11 N7 N6 Ni1 -7.3(4) . . . . ?
C11 N7 N6 C10 173.7(4) . . . . ?
C12 S1 C11 N8 -2.1(3) . . . . ?
C12 S1 C11 N7 176.5(3) . . . . ?
C12 C13 C14 C15 -1.0(8) . . . . ?
C13 C12 C17 N8 178.8(4) . . . . ?
C13 C12 C17 C16 -1.5(7) . . . . ?
C13 C14 C15 C16 0.3(9) . . . . ?
C14 C15 C16 C17 -0.2(8) . . . . ?
C15 C16 C17 N8 -179.6(4) . . . . ?
C15 C16 C17 C12 0.7(6) . . . . ?
C17 N8 C11 S1 2.8(4) . . . . ?
C17 N8 C11 N7 -175.6(4) . . . . ?
C17 C12 C13 C14 1.6(7) . . . . ?
C18 N1 C26 C21 0.2(7) . . . . ?
C18 N1 C26 C25 179.5(5) . . . . ?
C18 C19 C20 C21 0.0(11) . . . . ?
C19 C20 C21 C22 178.9(7) . . . . ?
C19 C20 C21 C26 -0.8(10) . . . . ?
C20 C21 C22 C23 -179.4(7) . . . . ?
C20 C21 C26 N1 0.8(8) . . . . ?
C20 C21 C26 C25 -178.6(5) . . . . ?
C21 C22 C23 C24 -1.2(12) . . . . ?
C22 C21 C26 N1 -178.9(5) . . . . ?
C22 C21 C26 C25 1.7(8) . . . . ?
C22 C23 C24 C25 0.1(12) . . . . ?
C23 C24 C25 C26 1.9(9) . . . . ?
C23 C24 C25 C27 -178.8(6) . . . . ?
C24 C25 C26 N1 177.9(5) . . . . ?
C24 C25 C26 C21 -2.7(7) . . . . ?
C24 C25 C27 N2 179.6(5) . . . . ?
C26 N1 C18 C19 -1.1(9) . . . . ?
C26 C21 C22 C23 0.3(11) . . . . ?
C26 C25 C27 N2 -1.2(8) . . . . ?
C27 N2 N3 C28 178.3(4) . . . . ?
C27 C25 C26 N1 -1.3(7) . . . . ?
C27 C25 C26 C21 178.1(5) . . . . ?
C28 S2 C29 C30 179.5(5) . . . . ?
C28 S2 C29 C34 1.3(3) . . . . ?
C28 N4 C34 C29 -0.5(5) . . . . ?
C28 N4 C34 C33 178.4(4) . . . . ?
C29 S2 C28 N4 -1.7(4) . . . . ?
C29 S2 C28 N3 178.6(4) . . . . ?
C29 C30 C31 C32 -0.2(8) . . . . ?
C30 C29 C34 N4 -179.1(4) . . . . ?
C30 C29 C34 C33 1.9(7) . . . . ?
C30 C31 C32 C33 0.6(8) . . . . ?
C31 C32 C33 C34 0.1(7) . . . . ?
C32 C33 C34 N4 179.7(4) . . . . ?
C32 C33 C34 C29 -1.4(6) . . . . ?
C34 N4 C28 S2 1.5(4) . . . . ?
C34 N4 C28 N3 -178.8(4) . . . . ?
C34 C29 C30 C31 -1.1(8) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.313 0.328 0.690 177.4 55.3 '1.375 dmf'
2 0.389 0.172 0.190 177.4 55.3 '1.375 dmf'
3 0.069 0.672 0.310 177.4 55.4 '1.375 dmf'
4 -0.386 0.828 0.810 177.4 55.4 '1.375 dmf'
