#------------------------------------------------------------------------------
#$Date: 2025-07-05 13:10:14 +0300 (Sat, 05 Jul 2025) $
#$Revision: 300370 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/14/1571493.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_1571493
loop_
_publ_author_name
'Awang Adam, Raudhatul Nadhirah'
'Keasberry, Natasha Ann'
'Sheikh Abdul Hamid, Malai Haniti'
_publ_section_title
;
 mer-Bis(quinoline-2-carboxaldehyde 4-ethylthiosemicarbazonato)nickel(II)
 methanol 0.33-solvate 0.67-hydrate
;
_journal_coeditor_code           BH4083
_journal_issue                   4
_journal_name_full               IUCrData
_journal_page_first              x240339
_journal_paper_doi               10.1107/S2414314624003390
_journal_volume                  9
_journal_year                    2024
_chemical_formula_iupac
'[Ni (C13 H13 N4 S1)2], 0.328C H4 O, 0.672H2 O'
_chemical_formula_moiety
'C26 H26 N8 Ni S2, 0.328(C H4 O), 0.672(H2 O)'
_chemical_formula_sum            'C26.33 H28.65 N8 Ni O S2'
_chemical_formula_weight         595.97
_chemical_melting_point          541
_chemical_name_systematic
'mer-Bis(quinoline-2-carboxaldehyde 4-ethylthiosemicarbazonato)nickel(II) methanol 0.33-solvate 0.67-hydrate'
_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   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/1
_cell_angle_alpha                90
_cell_angle_beta                 100.161(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.0560(6)
_cell_length_b                   21.3696(9)
_cell_length_c                   12.5648(6)
_cell_measurement_reflns_used    9658
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.36
_cell_measurement_theta_min      2.58
_cell_volume                     2657.7(2)
_computing_cell_refinement       'APEX4 (Bruker, 2016)'
_computing_data_collection       'APEX4 (Bruker, 2016)'
_computing_data_reduction        'SAINT (Bruker, 2016)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2020)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL2019 (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT2018 (Sheldrick, 2015a)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0758
_diffrn_reflns_av_unetI/netI     0.0264
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            143112
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.510
_diffrn_reflns_theta_min         3.009
_diffrn_source                   'Microfocus Sealed Tube'
_exptl_absorpt_coefficient_mu    0.925
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.7095
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Krause et al., 2015)'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_density_method    'Not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1242
_exptl_crystal_size_max          0.131
_exptl_crystal_size_mid          0.126
_exptl_crystal_size_min          0.096
_refine_diff_density_max         0.462
_refine_diff_density_min         -0.475
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     385
_refine_ls_number_reflns         8094
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0355
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0226P)²+3.3050P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0808
_refine_ls_wR_factor_ref         0.0825
_reflns_number_gt                7523
_reflns_number_total             8094
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            bh4083.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1571493
#BEGIN Tags that were not found in dictionaries:
#END Tags that were not found in dictionaries
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_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni Ni1 0.37125(2) 0.34643(2) 0.54815(2) 0.01053(5) Uani d 1 . .
S S1 0.58288(4) 0.34892(2) 0.48937(3) 0.01341(8) Uani d 1 . .
S S2 0.23953(4) 0.30891(2) 0.37971(3) 0.01339(8) Uani d 1 . .
N N1 0.21681(13) 0.31495(6) 0.63795(11) 0.0125(2) Uani d 1 . .
N N2 0.44276(13) 0.26050(6) 0.60052(10) 0.0113(2) Uani d 1 . .
N N3 0.55983(13) 0.23412(6) 0.58182(11) 0.0126(2) Uani d 1 . .
N N4 0.74864(14) 0.25342(7) 0.50791(12) 0.0156(3) Uani d 1 . .
H H4 0.791(2) 0.2775(11) 0.4735(19) 0.024(6) Uiso d 1 . .
N N5 0.44660(13) 0.41468(6) 0.67711(10) 0.0119(2) Uani d 1 . .
N N6 0.31246(13) 0.42947(6) 0.47570(10) 0.0117(2) Uani d 1 . .
N N7 0.24729(13) 0.43707(6) 0.37230(11) 0.0130(2) Uani d 1 . .
N N8 0.14719(14) 0.38603(7) 0.21967(11) 0.0159(3) Uani d 1 . .
H H8 0.125(2) 0.3518(11) 0.187(2) 0.025(6) Uiso d 1 . .
C C1 0.10008(15) 0.34256(7) 0.65722(13) 0.0143(3) Uani d 1 . .
C C2 0.07119(17) 0.40507(8) 0.62318(15) 0.0202(3) Uani d 1 . .
H H2 0.132819 0.427501 0.588242 0.024 Uiso calc 1 . .
C C3 -0.04576(18) 0.43326(9) 0.64064(17) 0.0244(4) Uani d 1 . .
H H3 -0.064523 0.475099 0.617169 0.029 Uiso calc 1 . .
C C4 -0.13860(17) 0.40102(9) 0.69295(16) 0.0220(3) Uani d 1 . .
H H4A -0.219476 0.421041 0.703837 0.026 Uiso calc 1 . .
C C5 -0.11204(16) 0.34105(8) 0.72788(14) 0.0188(3) Uani d 1 . .
H H5 -0.174306 0.319666 0.763675 0.023 Uiso calc 1 . .
C C6 0.00747(15) 0.31046(8) 0.71120(13) 0.0148(3) Uani d 1 . .
C C7 0.03928(16) 0.24885(8) 0.74760(13) 0.0161(3) Uani d 1 . .
H H7 -0.020396 0.226208 0.784164 0.019 Uiso calc 1 . .
C C8 0.15664(16) 0.22215(7) 0.72970(13) 0.0146(3) Uani d 1 . .
H H8A 0.180217 0.181002 0.754807 0.018 Uiso calc 1 . .
C C9 0.24290(15) 0.25634(7) 0.67338(12) 0.0124(3) Uani d 1 . .
C C10 0.36676(15) 0.22762(7) 0.65212(12) 0.0124(3) Uani d 1 . .
H H10 0.390954 0.186202 0.675312 0.015 Uiso calc 1 . .
C C11 0.63063(15) 0.27363(7) 0.53007(12) 0.0124(3) Uani d 1 . .
C C12 0.80517(16) 0.19107(8) 0.53084(14) 0.0172(3) Uani d 1 . .
H H12A 0.786655 0.177009 0.601868 0.021 Uiso calc 1 . .
H H12B 0.904409 0.193044 0.535614 0.021 Uiso calc 1 . .
C C13 0.74744(19) 0.14358(8) 0.44520(16) 0.0228(3) Uani d 1 . .
H H13A 0.790999 0.102944 0.462710 0.034 Uiso calc 1 . .
H H13B 0.764093 0.157600 0.374460 0.034 Uiso calc 1 . .
H H13C 0.649940 0.139539 0.443148 0.034 Uiso calc 1 . .
C C14 0.51401(15) 0.40752(7) 0.78126(12) 0.0123(3) Uani d 1 . .
C C15 0.54723(16) 0.34674(7) 0.82233(13) 0.0147(3) Uani d 1 . .
H H15 0.524935 0.311347 0.776942 0.018 Uiso calc 1 . .
C C16 0.61140(16) 0.33856(8) 0.92725(13) 0.0164(3) Uani d 1 . .
H H16 0.632372 0.297488 0.953940 0.020 Uiso calc 1 . .
C C17 0.64651(17) 0.39034(8) 0.99577(14) 0.0181(3) Uani d 1 . .
H H17 0.689126 0.383985 1.068662 0.022 Uiso calc 1 . .
C C18 0.61934(17) 0.44984(8) 0.95752(13) 0.0173(3) Uani d 1 . .
H H18 0.645279 0.484621 1.003611 0.021 Uiso calc 1 . .
C C19 0.55302(16) 0.45990(7) 0.85004(13) 0.0142(3) Uani d 1 . .
C C20 0.52339(17) 0.52050(8) 0.80729(13) 0.0171(3) Uani d 1 . .
H H20 0.548570 0.556342 0.850925 0.020 Uiso calc 1 . .
C C21 0.45851(17) 0.52724(7) 0.70315(13) 0.0163(3) Uani d 1 . .
H H21 0.438725 0.567711 0.673239 0.020 Uiso calc 1 . .
C C22 0.42098(15) 0.47294(7) 0.64009(12) 0.0128(3) Uani d 1 . .
C C23 0.35131(16) 0.47991(7) 0.52932(13) 0.0136(3) Uani d 1 . .
H H23 0.334804 0.520070 0.497294 0.016 Uiso calc 1 . .
C C24 0.21181(15) 0.38279(7) 0.32265(12) 0.0121(3) Uani d 1 . .
C C25 0.1078(15) 0.4456(8) 0.1591(14) 0.021(2) Uani d 0.58(2) A 1
H H25A 0.161021 0.480574 0.196717 0.025 Uiso calc 0.58(2) A 1
H H25B 0.130426 0.442171 0.085764 0.025 Uiso calc 0.58(2) A 1
C C26 -0.0373(7) 0.4598(3) 0.1497(11) 0.0455(18) Uani d 0.58(2) A 1
H H26A -0.055776 0.501394 0.117810 0.068 Uiso calc 0.58(2) A 1
H H26B -0.062309 0.458858 0.221588 0.068 Uiso calc 0.58(2) A 1
H H26C -0.090205 0.428441 0.103356 0.068 Uiso calc 0.58(2) A 1
C C25A 0.1242(19) 0.4421(11) 0.1610(18) 0.017(2) Uani d 0.42(2) A 2
H H25C 0.181819 0.443287 0.104807 0.021 Uiso calc 0.42(2) A 2
H H25D 0.149015 0.478010 0.210232 0.021 Uiso calc 0.42(2) A 2
C C26A -0.0277(10) 0.4477(6) 0.1064(12) 0.041(2) Uani d 0.42(2) A 2
H H26D -0.043953 0.489086 0.073039 0.061 Uiso calc 0.42(2) A 2
H H26E -0.085129 0.442191 0.161080 0.061 Uiso calc 0.42(2) A 2
H H26F -0.049072 0.415319 0.050730 0.061 Uiso calc 0.42(2) A 2
O O1W 0.9174(12) 0.3352(4) 0.3991(10) 0.0262(8) Uani d 0.672(6) B 1
H H1W 0.926373 0.363814 0.449173 0.039 Uiso d 0.672(6) B 1
H H2W 0.999607 0.326761 0.391031 0.039 Uiso d 0.672(6) B 1
O O1S 0.924(3) 0.3269(10) 0.394(2) 0.0262(8) Uani d 0.328(6) B 2
H H1S 1.007535 0.322428 0.413664 0.039 Uiso calc 0.328(6) B 2
C C1S 0.8922(6) 0.3926(3) 0.3797(5) 0.0262(8) Uani d 0.328(6) B 2
H H1A 0.828778 0.404763 0.426964 0.039 Uiso calc 0.328(6) B 2
H H1B 0.851011 0.400377 0.304168 0.039 Uiso calc 0.328(6) B 2
H H1C 0.975225 0.417242 0.398023 0.039 Uiso calc 0.328(6) B 2
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'
O O 0.0106 0.0060 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N6 Ni1 N2 . . 171.31(5) ?
N6 Ni1 N1 . . 108.87(5) ?
N2 Ni1 N1 . . 78.34(5) ?
N6 Ni1 N5 . . 77.74(5) ?
N2 Ni1 N5 . . 107.56(5) ?
N1 Ni1 N5 . . 90.43(5) ?
N6 Ni1 S1 . . 92.69(4) ?
N2 Ni1 S1 . . 80.56(4) ?
N1 Ni1 S1 . . 158.05(4) ?
N5 Ni1 S1 . . 90.18(4) ?
N6 Ni1 S2 . . 80.04(4) ?
N2 Ni1 S2 . . 95.23(4) ?
N1 Ni1 S2 . . 91.16(4) ?
N5 Ni1 S2 . . 157.00(4) ?
S1 Ni1 S2 . . 96.747(15) ?
C11 S1 Ni1 . . 96.00(5) ?
C24 S2 Ni1 . . 94.75(5) ?
C9 N1 C1 . . 117.82(13) ?
C9 N1 Ni1 . . 110.17(10) ?
C1 N1 Ni1 . . 131.89(11) ?
C10 N2 N3 . . 117.81(13) ?
C10 N2 Ni1 . . 116.44(10) ?
N3 N2 Ni1 . . 125.69(10) ?
C11 N3 N2 . . 111.78(12) ?
C11 N4 C12 . . 125.70(14) ?
C11 N4 H4 . . 117.6(16) ?
C12 N4 H4 . . 116.6(16) ?
C22 N5 C14 . . 117.88(13) ?
C22 N5 Ni1 . . 109.80(10) ?
C14 N5 Ni1 . . 132.30(10) ?
C23 N6 N7 . . 116.66(13) ?
C23 N6 Ni1 . . 117.15(10) ?
N7 N6 Ni1 . . 125.86(10) ?
C24 N7 N6 . . 112.77(12) ?
C24 N8 C25A . . 123.8(9) ?
C24 N8 C25 . . 124.9(7) ?
C24 N8 H8 . . 117.5(16) ?
C25A N8 H8 . . 118.5(19) ?
C25 N8 H8 . . 117.6(17) ?
N1 C1 C2 . . 119.21(14) ?
N1 C1 C6 . . 121.95(14) ?
C2 C1 C6 . . 118.83(14) ?
C3 C2 C1 . . 120.07(16) ?
C3 C2 H2 . . 120.0 ?
C1 C2 H2 . . 120.0 ?
C2 C3 C4 . . 121.03(17) ?
C2 C3 H3 . . 119.5 ?
C4 C3 H3 . . 119.5 ?
C5 C4 C3 . . 119.96(16) ?
C5 C4 H4A . . 120.0 ?
C3 C4 H4A . . 120.0 ?
C4 C5 C6 . . 120.58(16) ?
C4 C5 H5 . . 119.7 ?
C6 C5 H5 . . 119.7 ?
C7 C6 C5 . . 122.16(15) ?
C7 C6 C1 . . 118.33(14) ?
C5 C6 C1 . . 119.50(15) ?
C8 C7 C6 . . 119.31(15) ?
C8 C7 H7 . . 120.3 ?
C6 C7 H7 . . 120.3 ?
C7 C8 C9 . . 119.38(15) ?
C7 C8 H8A . . 120.3 ?
C9 C8 H8A . . 120.3 ?
N1 C9 C8 . . 123.19(14) ?
N1 C9 C10 . . 117.21(13) ?
C8 C9 C10 . . 119.61(14) ?
N2 C10 C9 . . 117.62(13) ?
N2 C10 H10 . . 121.2 ?
C9 C10 H10 . . 121.2 ?
N4 C11 N3 . . 117.59(14) ?
N4 C11 S1 . . 116.67(12) ?
N3 C11 S1 . . 125.74(12) ?
N4 C12 C13 . . 112.58(14) ?
N4 C12 H12A . . 109.1 ?
C13 C12 H12A . . 109.1 ?
N4 C12 H12B . . 109.1 ?
C13 C12 H12B . . 109.1 ?
H12A C12 H12B . . 107.8 ?
C12 C13 H13A . . 109.5 ?
C12 C13 H13B . . 109.5 ?
H13A C13 H13B . . 109.5 ?
C12 C13 H13C . . 109.5 ?
H13A C13 H13C . . 109.5 ?
H13B C13 H13C . . 109.5 ?
N5 C14 C15 . . 119.67(14) ?
N5 C14 C19 . . 121.82(14) ?
C15 C14 C19 . . 118.50(14) ?
C16 C15 C14 . . 120.50(15) ?
C16 C15 H15 . . 119.7 ?
C14 C15 H15 . . 119.7 ?
C15 C16 C17 . . 120.78(15) ?
C15 C16 H16 . . 119.6 ?
C17 C16 H16 . . 119.6 ?
C18 C17 C16 . . 120.13(15) ?
C18 C17 H17 . . 119.9 ?
C16 C17 H17 . . 119.9 ?
C17 C18 C19 . . 120.52(15) ?
C17 C18 H18 . . 119.7 ?
C19 C18 H18 . . 119.7 ?
C18 C19 C20 . . 122.34(15) ?
C18 C19 C14 . . 119.52(14) ?
C20 C19 C14 . . 118.15(14) ?
C21 C20 C19 . . 119.66(15) ?
C21 C20 H20 . . 120.2 ?
C19 C20 H20 . . 120.2 ?
C20 C21 C22 . . 119.02(15) ?
C20 C21 H21 . . 120.5 ?
C22 C21 H21 . . 120.5 ?
N5 C22 C21 . . 123.45(14) ?
N5 C22 C23 . . 117.36(13) ?
C21 C22 C23 . . 119.19(14) ?
N6 C23 C22 . . 117.65(14) ?
N6 C23 H23 . . 121.2 ?
C22 C23 H23 . . 121.2 ?
N7 C24 N8 . . 116.68(14) ?
N7 C24 S2 . . 125.94(12) ?
N8 C24 S2 . . 117.37(12) ?
C26 C25 N8 . . 112.6(10) ?
C26 C25 H25A . . 109.1 ?
N8 C25 H25A . . 109.1 ?
C26 C25 H25B . . 109.1 ?
N8 C25 H25B . . 109.1 ?
H25A C25 H25B . . 107.8 ?
C25 C26 H26A . . 109.5 ?
C25 C26 H26B . . 109.5 ?
H26A C26 H26B . . 109.5 ?
C25 C26 H26C . . 109.5 ?
H26A C26 H26C . . 109.5 ?
H26B C26 H26C . . 109.5 ?
N8 C25A C26A . . 110.7(14) ?
N8 C25A H25C . . 109.5 ?
C26A C25A H25C . . 109.5 ?
N8 C25A H25D . . 109.5 ?
C26A C25A H25D . . 109.5 ?
H25C C25A H25D . . 108.1 ?
C25A C26A H26D . . 109.5 ?
C25A C26A H26E . . 109.5 ?
H26D C26A H26E . . 109.5 ?
C25A C26A H26F . . 109.5 ?
H26D C26A H26F . . 109.5 ?
H26E C26A H26F . . 109.5 ?
H1W O1W H2W . . 104.5 ?
C1S O1S H1S . . 109.5 ?
O1S C1S H1A . . 109.5 ?
O1S C1S H1B . . 109.5 ?
H1A C1S H1B . . 109.5 ?
O1S C1S H1C . . 109.5 ?
H1A C1S H1C . . 109.5 ?
H1B C1S H1C . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ni1 N6 . 2.0339(13) ?
Ni1 N2 . 2.0384(13) ?
Ni1 N1 . 2.1808(13) ?
Ni1 N5 . 2.2120(13) ?
Ni1 S1 . 2.3731(4) ?
Ni1 S2 . 2.4264(4) ?
S1 C11 . 1.7303(15) ?
S2 C24 . 1.7359(15) ?
N1 C9 . 1.3395(19) ?
N1 C1 . 1.3730(19) ?
N2 C10 . 1.2935(19) ?
N2 N3 . 1.3625(17) ?
N3 C11 . 1.3438(19) ?
N4 C11 . 1.3376(19) ?
N4 C12 . 1.457(2) ?
N4 H4 . 0.84(2) ?
N5 C22 . 1.3381(19) ?
N5 C14 . 1.3720(19) ?
N6 C23 . 1.294(2) ?
N6 N7 . 1.3578(18) ?
N7 C24 . 1.3355(19) ?
N8 C24 . 1.343(2) ?
N8 C25A . 1.40(2) ?
N8 C25 . 1.499(15) ?
N8 H8 . 0.85(2) ?
C1 C2 . 1.417(2) ?
C1 C6 . 1.422(2) ?
C2 C3 . 1.373(2) ?
C2 H2 . 0.9500 ?
C3 C4 . 1.412(3) ?
C3 H3 . 0.9500 ?
C4 C5 . 1.366(3) ?
C4 H4A . 0.9500 ?
C5 C6 . 1.416(2) ?
C5 H5 . 0.9500 ?
C6 C7 . 1.412(2) ?
C7 C8 . 1.365(2) ?
C7 H7 . 0.9500 ?
C8 C9 . 1.416(2) ?
C8 H8A . 0.9500 ?
C9 C10 . 1.455(2) ?
C10 H10 . 0.9500 ?
C12 C13 . 1.518(2) ?
C12 H12A . 0.9900 ?
C12 H12B . 0.9900 ?
C13 H13A . 0.9800 ?
C13 H13B . 0.9800 ?
C13 H13C . 0.9800 ?
C14 C15 . 1.416(2) ?
C14 C19 . 1.426(2) ?
C15 C16 . 1.373(2) ?
C15 H15 . 0.9500 ?
C16 C17 . 1.408(2) ?
C16 H16 . 0.9500 ?
C17 C18 . 1.370(2) ?
C17 H17 . 0.9500 ?
C18 C19 . 1.413(2) ?
C18 H18 . 0.9500 ?
C19 C20 . 1.413(2) ?
C20 C21 . 1.363(2) ?
C20 H20 . 0.9500 ?
C21 C22 . 1.418(2) ?
C21 H21 . 0.9500 ?
C22 C23 . 1.451(2) ?
C23 H23 . 0.9500 ?
C25 C26 . 1.474(15) ?
C25 H25A . 0.9900 ?
C25 H25B . 0.9900 ?
C26 H26A . 0.9800 ?
C26 H26B . 0.9800 ?
C26 H26C . 0.9800 ?
C25A C26A . 1.56(2) ?
C25A H25C . 0.9900 ?
C25A H25D . 0.9900 ?
C26A H26D . 0.9800 ?
C26A H26E . 0.9800 ?
C26A H26F . 0.9800 ?
O1W H1W . 0.8700 ?
O1W H2W . 0.8700 ?
O1S C1S . 1.44(2) ?
O1S H1S . 0.8400 ?
C1S H1A . 0.9800 ?
C1S H1B . 0.9800 ?
C1S H1C . 0.9800 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N4 H4 O1W . 0.84(2) 2.10(3) 2.936(12) 174(2) yes
N4 H4 O1S . 0.84(2) 2.08(4) 2.91(3) 170(2) yes
O1S H1S S2 1_655 0.84 2.46 3.24(2) 153.5 yes
N8 H8 N3 4_565 0.85(2) 2.29(2) 3.1349(19) 174(2) 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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C10 N2 N3 C11 . . . . -178.48(14) ?
Ni1 N2 N3 C11 . . . . 4.53(18) ?
C23 N6 N7 C24 . . . . 179.47(13) ?
Ni1 N6 N7 C24 . . . . 6.23(18) ?
C9 N1 C1 C2 . . . . 178.43(15) ?
Ni1 N1 C1 C2 . . . . -6.1(2) ?
C9 N1 C1 C6 . . . . -1.1(2) ?
Ni1 N1 C1 C6 . . . . 174.43(11) ?
N1 C1 C2 C3 . . . . 179.27(17) ?
C6 C1 C2 C3 . . . . -1.2(3) ?
C1 C2 C3 C4 . . . . 0.4(3) ?
C2 C3 C4 C5 . . . . 0.6(3) ?
C3 C4 C5 C6 . . . . -0.6(3) ?
C4 C5 C6 C7 . . . . 179.03(16) ?
C4 C5 C6 C1 . . . . -0.2(3) ?
N1 C1 C6 C7 . . . . 1.3(2) ?
C2 C1 C6 C7 . . . . -178.14(15) ?
N1 C1 C6 C5 . . . . -179.35(15) ?
C2 C1 C6 C5 . . . . 1.2(2) ?
C5 C6 C7 C8 . . . . -179.50(16) ?
C1 C6 C7 C8 . . . . -0.2(2) ?
C6 C7 C8 C9 . . . . -1.1(2) ?
C1 N1 C9 C8 . . . . -0.3(2) ?
Ni1 N1 C9 C8 . . . . -176.77(12) ?
C1 N1 C9 C10 . . . . 179.83(13) ?
Ni1 N1 C9 C10 . . . . 3.41(16) ?
C7 C8 C9 N1 . . . . 1.4(2) ?
C7 C8 C9 C10 . . . . -178.73(14) ?
N3 N2 C10 C9 . . . . 179.06(13) ?
Ni1 N2 C10 C9 . . . . -3.66(18) ?
N1 C9 C10 N2 . . . . -0.1(2) ?
C8 C9 C10 N2 . . . . -179.93(14) ?
C12 N4 C11 N3 . . . . 2.8(2) ?
C12 N4 C11 S1 . . . . -177.32(13) ?
N2 N3 C11 N4 . . . . 179.34(13) ?
N2 N3 C11 S1 . . . . -0.52(19) ?
Ni1 S1 C11 N4 . . . . 177.62(12) ?
Ni1 S1 C11 N3 . . . . -2.52(14) ?
C11 N4 C12 C13 . . . . 82.1(2) ?
C22 N5 C14 C15 . . . . -177.83(14) ?
Ni1 N5 C14 C15 . . . . 0.2(2) ?
C22 N5 C14 C19 . . . . 1.7(2) ?
Ni1 N5 C14 C19 . . . . 179.77(11) ?
N5 C14 C15 C16 . . . . -178.22(15) ?
C19 C14 C15 C16 . . . . 2.2(2) ?
C14 C15 C16 C17 . . . . -0.6(2) ?
C15 C16 C17 C18 . . . . -1.4(3) ?
C16 C17 C18 C19 . . . . 1.6(3) ?
C17 C18 C19 C20 . . . . -179.83(16) ?
C17 C18 C19 C14 . . . . 0.1(2) ?
N5 C14 C19 C18 . . . . 178.44(14) ?
C15 C14 C19 C18 . . . . -2.0(2) ?
N5 C14 C19 C20 . . . . -1.6(2) ?
C15 C14 C19 C20 . . . . 177.97(15) ?
C18 C19 C20 C21 . . . . -179.63(16) ?
C14 C19 C20 C21 . . . . 0.4(2) ?
C19 C20 C21 C22 . . . . 0.6(2) ?
C14 N5 C22 C21 . . . . -0.7(2) ?
Ni1 N5 C22 C21 . . . . -179.18(12) ?
C14 N5 C22 C23 . . . . 179.15(13) ?
Ni1 N5 C22 C23 . . . . 0.68(17) ?
C20 C21 C22 N5 . . . . -0.4(2) ?
C20 C21 C22 C23 . . . . 179.71(15) ?
N7 N6 C23 C22 . . . . 179.89(13) ?
Ni1 N6 C23 C22 . . . . -6.25(18) ?
N5 C22 C23 N6 . . . . 3.5(2) ?
C21 C22 C23 N6 . . . . -176.61(14) ?
N6 N7 C24 N8 . . . . -179.73(13) ?
N6 N7 C24 S2 . . . . 1.23(19) ?
C25A N8 C24 N7 . . . . 4.5(11) ?
C25 N8 C24 N7 . . . . -2.6(8) ?
C25A N8 C24 S2 . . . . -176.4(11) ?
C25 N8 C24 S2 . . . . 176.5(8) ?
Ni1 S2 C24 N7 . . . . -5.77(14) ?
Ni1 S2 C24 N8 . . . . 175.20(12) ?
C24 N8 C25 C26 . . . . -103.1(11) ?
C24 N8 C25A C26A . . . . -129.9(12) ?
