#------------------------------------------------------------------------------
#$Date: 2025-08-19 17:49:58 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301806 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/23/99/2239943.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_2239943
loop_
_publ_author_name
'Kariuki, Benson M.'
'Al-Sudani, Abdul-Razak H.'
_publ_section_title
;
 Crystal structure of
 bis{N-[2-(dimethylamino)ethyl]quinolin-8-amine-κ³N,N',N''}nickel(II)
 dichloride 3.5-hydrate
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m339
_journal_page_last               m340
_journal_paper_doi               10.1107/S1600536814019035
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Ni (C13 H17 N3)2] Cl2, 3.5H 2 O'
_chemical_formula_moiety         'C26 H34 N6 Ni 2+, 2(Cl -), 3.5(H 2 O)'
_chemical_formula_sum            'C26 H41 Cl2 N6 Ni O3.5'
_chemical_formula_weight         623.26
_chemical_name_systematic
;Bis{N-[2-(dimethylamino)ethyl]quinolin-8-amine-κ³N,N',N''}nickel(II)
dichloride 3.5-hydrate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90.5200(10)
_cell_angle_beta                 101.181(2)
_cell_angle_gamma                102.259(2)
_cell_formula_units_Z            2
_cell_length_a                   10.6940(2)
_cell_length_b                   11.8612(4)
_cell_length_c                   12.1088(3)
_cell_measurement_reflns_used    5592
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.242
_cell_measurement_theta_min      1.989
_cell_volume                     1470.39(7)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics
;
Mercury (Macrae et al., 2008),
ORTEP-3 for Windows (Farrugia, 2012) and
CHEMDRAW Ultra (Cambridge Soft, 2001)
;
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'CCD slices, ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0225
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10258
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.687
_diffrn_reflns_theta_min         1.989
_exptl_absorpt_coefficient_mu    0.882
_exptl_absorpt_correction_T_max  0.933
_exptl_absorpt_correction_T_min  0.857
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(DENZO/SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_description       block
_exptl_crystal_F_000             658
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.456
_refine_diff_density_min         -0.592
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     383
_refine_ls_number_reflns         6714
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0387
_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)+(0.0261P)²+1.4643P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0838
_refine_ls_wR_factor_ref         0.0904
_reflns_number_gt                5592
_reflns_number_total             6714
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            zs2312sup1.cf
_cod_data_source_block           I
_cod_original_formula_sum        'C26 H41 Cl2 N6 Ni O3.50'
_cod_database_code               2239943
_cod_database_fobs_code          2239943
#BEGIN Tags that were not found in dictionaries:
_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_min   0.857
_shelx_estimated_absorpt_t_max   0.933
_shelxl_version_number           .2013
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
C C1 0.1605(2) -0.0934(2) 0.70598(18) 0.0262(5) Uani d 1
H H1 0.0799 -0.1382 0.7180 0.031 Uiso calc 1
C C2 0.2745(2) -0.0947(2) 0.78635(19) 0.0335(5) Uani d 1
H H2 0.2703 -0.1398 0.8505 0.040 Uiso calc 1
C C3 0.3911(2) -0.0301(2) 0.7709(2) 0.0336(5) Uani d 1
H H3 0.4685 -0.0283 0.8255 0.040 Uiso calc 1
C C4 0.3964(2) 0.0340(2) 0.67356(19) 0.0277(5) Uani d 1
C C5 0.27726(19) 0.02971(18) 0.59635(17) 0.0212(4) Uani d 1
C C6 0.27629(19) 0.09175(18) 0.49678(18) 0.0224(4) Uani d 1
C C7 0.3910(2) 0.1567(2) 0.4765(2) 0.0302(5) Uani d 1
H H7 0.3908 0.1983 0.4098 0.036 Uiso calc 1
C C8 0.5094(2) 0.1622(2) 0.5540(2) 0.0358(6) Uani d 1
H H8 0.5881 0.2080 0.5391 0.043 Uiso calc 1
C C9 0.5123(2) 0.1027(2) 0.6499(2) 0.0340(5) Uani d 1
H H9 0.5928 0.1075 0.7012 0.041 Uiso calc 1
C C10 0.1447(2) 0.00486(19) 0.31787(17) 0.0254(4) Uani d 1
H H10A 0.2263 0.0272 0.2886 0.030 Uiso calc 1
H H10B 0.0709 0.0142 0.2578 0.030 Uiso calc 1
C C11 0.1257(2) -0.11934(19) 0.34988(18) 0.0248(4) Uani d 1
H H11A 0.1214 -0.1698 0.2831 0.030 Uiso calc 1
H H11B 0.2010 -0.1288 0.4083 0.030 Uiso calc 1
C C12 -0.1075(2) -0.1898(2) 0.29630(19) 0.0314(5) Uani d 1
H H12A -0.0959 -0.2577 0.2559 0.047 Uiso calc 1
H H12B -0.1096 -0.1262 0.2454 0.047 Uiso calc 1
H H12C -0.1897 -0.2090 0.3233 0.047 Uiso calc 1
C C13 0.0092(2) -0.25829(19) 0.45980(19) 0.0298(5) Uani d 1
H H13A 0.0202 -0.3208 0.4115 0.045 Uiso calc 1
H H13B -0.0719 -0.2827 0.4879 0.045 Uiso calc 1
H H13C 0.0834 -0.2401 0.5237 0.045 Uiso calc 1
C C14 0.4792(2) 0.57059(19) 0.24055(17) 0.0241(4) Uani d 1
H H14 0.4000 0.5922 0.2081 0.029 Uiso calc 1
C C15 0.5159(2) 0.5735(2) 0.35907(18) 0.0279(5) Uani d 1
H H15 0.4634 0.5988 0.4049 0.034 Uiso calc 1
C C16 0.6272(2) 0.5397(2) 0.40723(18) 0.0285(5) Uani d 1
H H16 0.6525 0.5411 0.4870 0.034 Uiso calc 1
C C17 0.7048(2) 0.50270(19) 0.33842(17) 0.0239(4) Uani d 1
C C18 0.66485(19) 0.50777(17) 0.21999(16) 0.0204(4) Uani d 1
C C19 0.7417(2) 0.47741(18) 0.14687(17) 0.0215(4) Uani d 1
C C20 0.8527(2) 0.43944(19) 0.18998(18) 0.0262(5) Uani d 1
H H20 0.9051 0.4199 0.1409 0.031 Uiso calc 1
C C21 0.8896(2) 0.4292(2) 0.30789(19) 0.0285(5) Uani d 1
H H21 0.9649 0.4001 0.3369 0.034 Uiso calc 1
C C22 0.8183(2) 0.4607(2) 0.37999(18) 0.0268(5) Uani d 1
H H22 0.8451 0.4544 0.4588 0.032 Uiso calc 1
C C23 0.2283(2) 0.4009(2) 0.01160(18) 0.0269(5) Uani d 1
H H23A 0.1344 0.3883 -0.0234 0.032 Uiso calc 1
H H23B 0.2369 0.4071 0.0944 0.032 Uiso calc 1
C C24 0.2821(2) 0.2997(2) -0.02055(19) 0.0278(5) Uani d 1
H H24A 0.2325 0.2276 0.0047 0.033 Uiso calc 1
H H24B 0.2705 0.2922 -0.1036 0.033 Uiso calc 1
C C25 0.4344(2) 0.2817(2) 0.15013(18) 0.0282(5) Uani d 1
H H25A 0.3904 0.2006 0.1522 0.042 Uiso calc 1
H H25B 0.3936 0.3307 0.1910 0.042 Uiso calc 1
H H25C 0.5269 0.2920 0.1856 0.042 Uiso calc 1
C C26 0.4790(2) 0.2333(2) -0.0273(2) 0.0321(5) Uani d 1
H H26A 0.5716 0.2419 0.0070 0.048 Uiso calc 1
H H26B 0.4702 0.2500 -0.1072 0.048 Uiso calc 1
H H26C 0.4323 0.1539 -0.0203 0.048 Uiso calc 1
Cl Cl1 0.17945(7) 0.69447(6) 0.09796(5) 0.04344(16) Uani d 1
Cl Cl2 0.17828(6) 0.32313(5) 0.30115(5) 0.03642(14) Uani d 1
N N1 0.15965(16) -0.03312(15) 0.61464(14) 0.0205(3) Uani d 1
N N2 0.15207(16) 0.08100(15) 0.41938(14) 0.0203(3) Uani d 1
H H2A 0.1392 0.1590 0.3958 0.024 Uiso calc 1
N N3 0.00298(16) -0.15441(15) 0.39384(14) 0.0216(4) Uani d 1
N N4 0.54994(16) 0.53923(15) 0.17267(14) 0.0211(4) Uani d 1
N N5 0.30146(16) 0.51031(16) -0.02755(14) 0.0220(4) Uani d 1
H H5 0.2917 0.5784 0.0167 0.026 Uiso calc 1
N N6 0.42293(17) 0.31473(15) 0.03107(14) 0.0235(4) Uani d 1
Ni Ni1 0.0000 0.0000 0.5000 0.01664(9) Uani d 1
Ni Ni2 0.5000 0.5000 0.0000 0.01794(9) Uani d 1
O O1 0.0938(4) 0.0324(3) 0.9528(3) 0.0467(9) Uani d 0.5
H H1O1 0.059(6) -0.0378(15) 0.943(6) 0.070 Uiso d 0.5
H H2O1 0.055(6) 0.065(4) 0.992(5) 0.070 Uiso d 0.5
O O2 0.0033(3) 0.8165(2) 0.91596(19) 0.0614(6) Uani d 1
H H1O2 -0.038(4) 0.778(3) 0.8572(18) 0.092 Uiso d 1
H H2O2 0.034(4) 0.776(3) 0.966(2) 0.092 Uiso d 1
O O3 0.78812(19) 0.40276(17) 0.65477(15) 0.0400(4) Uani d 1
H H1O3 0.794(3) 0.4737(10) 0.670(2) 0.060 Uiso d 1
H H2O3 0.804(3) 0.374(2) 0.7181(14) 0.060 Uiso d 1
O O4 0.2998(2) 0.9624(2) 0.0870(2) 0.0639(6) Uani d 1
H H1O4 0.238(3) 0.987(3) 0.046(3) 0.096 Uiso d 1
H H2O4 0.274(4) 0.8898(11) 0.093(4) 0.096 Uiso d 1
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'
Cl Cl 0.1484 0.1585 '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'
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
N1 C1 C2 . . 123.5(2)
N1 C1 H1 . . 118.2
C2 C1 H1 . . 118.2
C3 C2 C1 . . 119.1(2)
C3 C2 H2 . . 120.5
C1 C2 H2 . . 120.5
C2 C3 C4 . . 119.9(2)
C2 C3 H3 . . 120.1
C4 C3 H3 . . 120.1
C9 C4 C3 . . 124.0(2)
C9 C4 C5 . . 118.6(2)
C3 C4 C5 . . 117.4(2)
N1 C5 C6 . . 117.79(18)
N1 C5 C4 . . 122.12(19)
C6 C5 C4 . . 120.09(19)
C7 C6 C5 . . 119.51(19)
C7 C6 N2 . . 123.0(2)
C5 C6 N2 . . 117.51(17)
C6 C7 C8 . . 120.5(2)
C6 C7 H7 . . 119.8
C8 C7 H7 . . 119.8
C9 C8 C7 . . 120.8(2)
C9 C8 H8 . . 119.6
C7 C8 H8 . . 119.6
C8 C9 C4 . . 120.5(2)
C8 C9 H9 . . 119.7
C4 C9 H9 . . 119.7
N2 C10 C11 . . 109.39(17)
N2 C10 H10A . . 109.8
C11 C10 H10A . . 109.8
N2 C10 H10B . . 109.8
C11 C10 H10B . . 109.8
H10A C10 H10B . . 108.2
N3 C11 C10 . . 110.47(17)
N3 C11 H11A . . 109.6
C10 C11 H11A . . 109.6
N3 C11 H11B . . 109.6
C10 C11 H11B . . 109.6
H11A C11 H11B . . 108.1
N3 C12 H12A . . 109.5
N3 C12 H12B . . 109.5
H12A C12 H12B . . 109.5
N3 C12 H12C . . 109.5
H12A C12 H12C . . 109.5
H12B C12 H12C . . 109.5
N3 C13 H13A . . 109.5
N3 C13 H13B . . 109.5
H13A C13 H13B . . 109.5
N3 C13 H13C . . 109.5
H13A C13 H13C . . 109.5
H13B C13 H13C . . 109.5
N4 C14 C15 . . 123.0(2)
N4 C14 H14 . . 118.5
C15 C14 H14 . . 118.5
C16 C15 C14 . . 119.5(2)
C16 C15 H15 . . 120.3
C14 C15 H15 . . 120.3
C15 C16 C17 . . 119.85(19)
C15 C16 H16 . . 120.1
C17 C16 H16 . . 120.1
C16 C17 C22 . . 124.18(19)
C16 C17 C18 . . 117.32(19)
C22 C17 C18 . . 118.50(19)
N4 C18 C19 . . 118.02(17)
N4 C18 C17 . . 121.87(18)
C19 C18 C17 . . 120.10(19)
C20 C19 C18 . . 119.92(19)
C20 C19 N5 . 2_665 122.84(18)
C18 C19 N5 . 2_665 117.24(18)
C19 C20 C21 . . 120.1(2)
C19 C20 H20 . . 120.0
C21 C20 H20 . . 120.0
C22 C21 C20 . . 120.8(2)
C22 C21 H21 . . 119.6
C20 C21 H21 . . 119.6
C21 C22 C17 . . 120.5(2)
C21 C22 H22 . . 119.7
C17 C22 H22 . . 119.7
N5 C23 C24 . . 109.85(17)
N5 C23 H23A . . 109.7
C24 C23 H23A . . 109.7
N5 C23 H23B . . 109.7
C24 C23 H23B . . 109.7
H23A C23 H23B . . 108.2
N6 C24 C23 . . 111.42(18)
N6 C24 H24A . . 109.3
C23 C24 H24A . . 109.3
N6 C24 H24B . . 109.3
C23 C24 H24B . . 109.3
H24A C24 H24B . . 108.0
N6 C25 H25A . . 109.5
N6 C25 H25B . . 109.5
H25A C25 H25B . . 109.5
N6 C25 H25C . . 109.5
H25A C25 H25C . . 109.5
H25B C25 H25C . . 109.5
N6 C26 H26A . . 109.5
N6 C26 H26B . . 109.5
H26A C26 H26B . . 109.5
N6 C26 H26C . . 109.5
H26A C26 H26C . . 109.5
H26B C26 H26C . . 109.5
C1 N1 C5 . . 117.98(18)
C1 N1 Ni1 . . 128.92(14)
C5 N1 Ni1 . . 112.58(13)
C6 N2 C10 . . 110.88(16)
C6 N2 Ni1 . . 109.03(12)
C10 N2 Ni1 . . 106.62(12)
C6 N2 H2A . . 110.1
C10 N2 H2A . . 110.1
Ni1 N2 H2A . . 110.1
C13 N3 C12 . . 106.35(17)
C13 N3 C11 . . 108.99(16)
C12 N3 C11 . . 108.26(16)
C13 N3 Ni1 . . 112.67(13)
C12 N3 Ni1 . . 116.48(13)
C11 N3 Ni1 . . 103.85(12)
C14 N4 C18 . . 118.37(17)
C14 N4 Ni2 . . 129.17(14)
C18 N4 Ni2 . . 111.46(13)
C19 N5 C23 2_665 . 111.93(16)
C19 N5 Ni2 2_665 . 107.77(12)
C23 N5 Ni2 . . 106.88(12)
C19 N5 H5 2_665 . 110.1
C23 N5 H5 . . 110.1
Ni2 N5 H5 . . 110.1
C26 N6 C25 . . 106.69(17)
C26 N6 C24 . . 108.98(17)
C25 N6 C24 . . 108.49(16)
C26 N6 Ni2 . . 113.21(13)
C25 N6 Ni2 . . 117.61(13)
C24 N6 Ni2 . . 101.49(13)
N1 Ni1 N1 2_556 . 180.00(9)
N1 Ni1 N2 2_556 . 99.10(6)
N1 Ni1 N2 . . 80.90(6)
N1 Ni1 N2 2_556 2_556 80.90(6)
N1 Ni1 N2 . 2_556 99.11(6)
N2 Ni1 N2 . 2_556 180.00(7)
N1 Ni1 N3 2_556 2_556 88.88(6)
N1 Ni1 N3 . 2_556 91.12(6)
N2 Ni1 N3 . 2_556 97.02(6)
N2 Ni1 N3 2_556 2_556 82.98(6)
N1 Ni1 N3 2_556 . 91.12(6)
N1 Ni1 N3 . . 88.88(6)
N2 Ni1 N3 . . 82.98(6)
N2 Ni1 N3 2_556 . 97.02(6)
N3 Ni1 N3 2_556 . 180.0
N4 Ni2 N4 2_665 . 180.0
N4 Ni2 N5 2_665 . 81.04(6)
N4 Ni2 N5 . . 98.96(6)
N4 Ni2 N5 2_665 2_665 98.96(6)
N4 Ni2 N5 . 2_665 81.04(6)
N5 Ni2 N5 . 2_665 180.0
N4 Ni2 N6 2_665 . 89.87(6)
N4 Ni2 N6 . . 90.13(6)
N5 Ni2 N6 . . 84.17(7)
N5 Ni2 N6 2_665 . 95.83(7)
N4 Ni2 N6 2_665 2_665 90.13(6)
N4 Ni2 N6 . 2_665 89.87(6)
N5 Ni2 N6 . 2_665 95.83(7)
N5 Ni2 N6 2_665 2_665 84.17(7)
N6 Ni2 N6 . 2_665 180.00(4)
H1O1 O1 H2O1 . . 110(3)
H1O2 O2 H2O2 . . 113(2)
H1O3 O3 H2O3 . . 105(2)
H1O4 O4 H2O4 . . 108(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
C1 N1 . 1.322(3)
C1 C2 . 1.407(3)
C1 H1 . 0.9500
C2 C3 . 1.365(3)
C2 H2 . 0.9500
C3 C4 . 1.412(3)
C3 H3 . 0.9500
C4 C9 . 1.412(3)
C4 C5 . 1.418(3)
C5 N1 . 1.378(3)
C5 C6 . 1.418(3)
C6 C7 . 1.370(3)
C6 N2 . 1.450(3)
C7 C8 . 1.411(3)
C7 H7 . 0.9500
C8 C9 . 1.364(4)
C8 H8 . 0.9500
C9 H9 . 0.9500
C10 N2 . 1.498(3)
C10 C11 . 1.508(3)
C10 H10A . 0.9900
C10 H10B . 0.9900
C11 N3 . 1.491(3)
C11 H11A . 0.9900
C11 H11B . 0.9900
C12 N3 . 1.485(3)
C12 H12A . 0.9800
C12 H12B . 0.9800
C12 H12C . 0.9800
C13 N3 . 1.481(3)
C13 H13A . 0.9800
C13 H13B . 0.9800
C13 H13C . 0.9800
C14 N4 . 1.319(3)
C14 C15 . 1.411(3)
C14 H14 . 0.9500
C15 C16 . 1.361(3)
C15 H15 . 0.9500
C16 C17 . 1.411(3)
C16 H16 . 0.9500
C17 C22 . 1.414(3)
C17 C18 . 1.420(3)
C18 N4 . 1.380(3)
C18 C19 . 1.411(3)
C19 C20 . 1.370(3)
C19 N5 2_665 1.448(3)
C20 C21 . 1.419(3)
C20 H20 . 0.9500
C21 C22 . 1.362(3)
C21 H21 . 0.9500
C22 H22 . 0.9500
C23 N5 . 1.499(3)
C23 C24 . 1.515(3)
C23 H23A . 0.9900
C23 H23B . 0.9900
C24 N6 . 1.486(3)
C24 H24A . 0.9900
C24 H24B . 0.9900
C25 N6 . 1.486(3)
C25 H25A . 0.9800
C25 H25B . 0.9800
C25 H25C . 0.9800
C26 N6 . 1.480(3)
C26 H26A . 0.9800
C26 H26B . 0.9800
C26 H26C . 0.9800
N1 Ni1 . 2.0909(17)
N2 Ni1 . 2.1189(16)
N2 H2A . 1.0000
N3 Ni1 . 2.2374(17)
N4 Ni2 . 2.0778(16)
N5 C19 2_665 1.448(3)
N5 Ni2 . 2.1143(17)
N5 H5 . 1.0000
N6 Ni2 . 2.2397(17)
Ni1 N1 2_556 2.0909(17)
Ni1 N2 2_556 2.1189(16)
Ni1 N3 2_556 2.2373(17)
Ni2 N4 2_665 2.0777(16)
Ni2 N5 2_665 2.1144(17)
Ni2 N6 2_665 2.2397(17)
O1 H1O1 . 0.833(10)
O1 H2O1 . 0.836(10)
O2 H1O2 . 0.835(10)
O2 H2O2 . 0.833(10)
O3 H1O3 . 0.846(10)
O3 H2O3 . 0.846(10)
O4 H1O4 . 0.848(10)
O4 H2O4 . 0.854(10)
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
N2 H2A Cl2 . 1.00 2.27 3.2038(18) 155
N5 H5 Cl1 . 1.00 2.33 3.2715(19) 156
O1 H1O1 O2 1_545 0.833(10) 1.711(12) 2.541(5) 173(6)
O1 H2O1 O2 2_567 0.836(10) 2.048(17) 2.863(5) 165(6)
O2 H1O2 Cl2 2_566 0.835(10) 2.333(11) 3.162(3) 172(4)
O2 H2O2 Cl1 1_556 0.833(10) 2.373(15) 3.179(2) 163(4)
O3 H1O3 Cl2 2_666 0.846(10) 2.379(10) 3.222(2) 174(3)
O3 H2O3 Cl1 2_666 0.846(10) 2.363(11) 3.2008(19) 170(3)
O4 H1O4 O1 1_564 0.848(10) 1.908(11) 2.755(5) 177(4)
O4 H2O4 Cl1 . 0.854(10) 2.331(12) 3.180(3) 173(3)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139086916
