##############################################################################
###                                                                        ###
###        Electronic paper (Acta Crystallographica Section E)             ###
###                                                                        ###
##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section E. It conforms to the requirements of Notes      #
# for Authors for Section E, and has been peer reviewed under the auspices   #
# of the IUCr Commission on Journals.                                        #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.4.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
# this CIF.  For information consult the CIF home page http://www.iucr.org/  #
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#                                                                            #
# This file may be used for bona fide research purposes within the           #
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data_global
_audit_creation_method     'form.cif (version 2.0)'
_journal_data_validation_number     ?
_journal_date_recd_electronic     2010-11-21
_journal_date_accepted     2010-11-30
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2011
_journal_volume     67
_journal_issue      1
_journal_page_first     m38
_journal_page_last     m38
_journal_paper_category     QM
_journal_coeditor_code     LH5172
loop_
    _publ_contact_author_name
    'Dr. Wang, Dong'e'
_publ_contact_author_address
;
Department of Chemistry,
Kashgar Teachers College,
Kashgar 844000,
People's Republic of China
;
_publ_contact_author_email     'wdexjks@yahoo.com.cn'
_publ_contact_author_fax     ?
_publ_contact_author_phone     ?
_publ_section_title
;
(2-{[2-(2-Aminoethylamino)ethyl]iminomethyl}phenolato)nickel(II) chloride
dihydrate
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    "Wang, Dong'e" .
;
Department of Chemistry,
Kashgar Teachers College,
Kashgar 844000,
People's Republic of China
;
_publ_section_synopsis     .
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
(2-{[2-(2-Aminoethylamino)ethyl]iminomethyl}phenolato)nickel(II) chloride
dihydrate
;
_chemical_name_common     ?
_chemical_formula_moiety     'C11 H16 N3 Ni O +, Cl -, 2(H2 O)'
_chemical_formula_sum     'C11 H20 Cl N3 Ni O3'
_chemical_formula_iupac     '[Ni (C11 H16 N3 O)] Cl, 2H2 O'
_chemical_formula_weight     336.46
_chemical_melting_point     ?
_symmetry_cell_setting     monoclinic
_symmetry_space_group_name_H-M     'P 21/n'
_symmetry_space_group_name_Hall     '-P 2yn'
loop_
    _symmetry_equiv_pos_as_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'
_cell_length_a     7.1062(16)
_cell_length_b     11.6685(19)
_cell_length_c     17.677(2)
_cell_angle_alpha     90.00
_cell_angle_beta     96.699(3)
_cell_angle_gamma     90.00
_cell_volume     1455.8(4)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     1489
_cell_measurement_theta_min     1.73
_cell_measurement_theta_max     19.54
_cell_measurement_temperature     298(2)
_exptl_crystal_description     needle
_exptl_crystal_colour     yellow
_exptl_crystal_size_max     0.20
_exptl_crystal_size_mid     0.06
_exptl_crystal_size_min     0.04
_exptl_crystal_density_diffrn     1.535
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     704
_exptl_absorpt_coefficient_mu     1.523
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Sheldrick, 1996)'
_exptl_absorpt_correction_T_min     0.783
_exptl_absorpt_correction_T_max     0.863
_exptl_special_details
;
;
_diffrn_ambient_temperature     298(2)
_diffrn_radiation_type     'Mo k\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine focus sealed Siemens Mo tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Bruker SMART APEX I CCD area-detector'
_diffrn_measurement_method     '0.3° wide ω exposures'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     13581
_diffrn_reflns_av_R_equivalents     0.0994
_diffrn_reflns_av_sigmaI/netI     0.0856
_diffrn_reflns_theta_min     2.10
_diffrn_reflns_theta_max     25.02
_diffrn_reflns_theta_full     25.02
_diffrn_measured_fraction_theta_max     0.997
_diffrn_measured_fraction_theta_full     0.997
_diffrn_reflns_limit_h_min     -8
_diffrn_reflns_limit_h_max     8
_diffrn_reflns_limit_k_min     -13
_diffrn_reflns_limit_k_max     13
_diffrn_reflns_limit_l_min     -21
_diffrn_reflns_limit_l_max     21
_diffrn_standards_number     ?
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     ?
_refine_special_details
;
Refinement of F² against ALL reflections. The weighted R-factor
wR and goodness of fit S are based on F², conventional
R-factors R are based on F, with F set to zero for
negative F². The threshold expression of F² >
σ(F²) is used only for calculating R-factors(gt) etc.
and is not relevant to the choice of reflections for refinement.
R-factors based on F² are statistically about twice as large
as those based on F, and R- factors based on ALL data will be
even larger.
;
_reflns_number_total     2565
_reflns_number_gt     1860
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.1231
_refine_ls_R_factor_gt     0.0794
_refine_ls_wR_factor_gt     0.1371
_refine_ls_wR_factor_ref     0.1523
_refine_ls_goodness_of_fit_ref     1.164
_refine_ls_restrained_S_all     1.162
_refine_ls_number_reflns     2565
_refine_ls_number_parameters     193
_refine_ls_number_restraints     10
_refine_ls_hydrogen_treatment     mixed
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0551P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.000
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.407
_refine_diff_density_min     -0.670
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
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'
    'Cl' 'Cl' 0.1484 0.1585
                         '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'
_computing_data_collection     'SMART (Bruker, 2001)'
_computing_cell_refinement     'SAINT-Plus (Bruker, 2001)'
_computing_data_reduction     'SAINT-Plus (Bruker, 2001)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics     'SHELXTL (Sheldrick, 2008)'
_computing_publication_material     'SHELXTL (Sheldrick, 2008)'
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_refinement_flags
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    Ni Ni1 0.63623(11) 0.34513(7) 0.37464(5) 0.0333(3) Uani d . 1 . .
    C C1 0.7236(9) 0.5502(6) 0.4572(4) 0.0358(17) Uani d . 1 . .
    C C2 0.7687(9) 0.4916(6) 0.5255(4) 0.0385(17) Uani d . 1 . .
    C C3 0.8289(10) 0.5530(7) 0.5919(4) 0.051(2) Uani d . 1 . .
    H H3 0.8572 0.5139 0.6376 0.061 Uiso calc R 1 . .
    C C4 0.8469(10) 0.6701(8) 0.5906(5) 0.056(2) Uani d . 1 . .
    H H4 0.8896 0.7100 0.6348 0.067 Uiso calc R 1 . .
    C C5 0.8020(10) 0.7266(7) 0.5245(4) 0.051(2) Uani d . 1 . .
    H H5 0.8110 0.8061 0.5242 0.061 Uiso calc R 1 . .
    C C6 0.7432(9) 0.6705(6) 0.4571(4) 0.0454(19) Uani d . 1 . .
    H H6 0.7166 0.7117 0.4121 0.055 Uiso calc R 1 . .
    C C21 0.7525(9) 0.3699(6) 0.5302(4) 0.0416(18) Uani d . 1 . .
    H H21 0.7820 0.3364 0.5778 0.050 Uiso calc R 1 . .
    C C22 0.6905(10) 0.1786(6) 0.4877(5) 0.053(2) Uani d . 1 . .
    H H22A 0.5692 0.1585 0.5041 0.064 Uiso calc R 1 . .
    H H22B 0.7903 0.1556 0.5268 0.064 Uiso calc R 1 . .
    C C23 0.7149(10) 0.1201(6) 0.4129(4) 0.048(2) Uani d . 1 . .
    H H23A 0.8472 0.1201 0.4042 0.058 Uiso calc R 1 . .
    H H23B 0.6708 0.0415 0.4133 0.058 Uiso calc R 1 . .
    C C24 0.6345(10) 0.1642(6) 0.2747(4) 0.0479(19) Uani d . 1 . .
    H H24A 0.5831 0.0902 0.2580 0.058 Uiso calc R 1 . .
    H H24B 0.7693 0.1647 0.2704 0.058 Uiso calc R 1 . .
    C C25 0.5361(10) 0.2590(5) 0.2279(4) 0.0427(19) Uani d . 1 . .
    H H25A 0.5694 0.2569 0.1763 0.051 Uiso calc R 1 . .
    H H25B 0.3997 0.2515 0.2261 0.051 Uiso calc R 1 . .
    Cl Cl1 0.2875(3) 0.52634(16) 0.14998(11) 0.0494(5) Uani d . 1 . .
    N N1 0.7000(7) 0.3025(5) 0.4737(3) 0.0395(14) Uani d . 1 . .
    N N2 0.5992(8) 0.1873(5) 0.3525(3) 0.0426(15) Uani d D 1 . .
    H H2A 0.488(5) 0.167(6) 0.364(4) 0.051 Uiso d D 1 . .
    N N3 0.6022(8) 0.3689(4) 0.2664(3) 0.0357(14) Uani d D 1 . .
    H H3A 0.507(4) 0.405(5) 0.247(3) 0.043 Uiso d D 1 . .
    H H3B 0.711(4) 0.384(5) 0.253(3) 0.043 Uiso d D 1 . .
    O O1 0.6663(6) 0.5003(4) 0.3910(2) 0.0374(11) Uani d . 1 . .
    O O2 0.4176(8) 0.6467(4) 0.3029(3) 0.0581(14) Uani d D 1 . .
    H H2B 0.386(12) 0.617(6) 0.261(2) 0.087 Uiso d D 1 . .
    H H2C 0.484(11) 0.599(5) 0.327(3) 0.087 Uiso d D 1 . .
    O O3 0.5374(8) 0.8703(5) 0.2971(4) 0.0741(18) Uani d D 1 . .
    H H3C 0.508(12) 0.803(2) 0.300(6) 0.111 Uiso d D 1 . .
    H H3D 0.446(8) 0.906(6) 0.308(6) 0.111 Uiso d D 1 . .
loop_
    _atom_site_aniso_label
    _atom_site_aniso_U_11
    _atom_site_aniso_U_22
    _atom_site_aniso_U_33
    _atom_site_aniso_U_12
    _atom_site_aniso_U_13
    _atom_site_aniso_U_23
    Ni1 0.0315(5) 0.0318(5) 0.0368(5) 0.0024(4) 0.0045(4) 0.0000(4)
    C1 0.028(4) 0.046(5) 0.033(4) -0.002(3) 0.003(3) -0.005(4)
    C2 0.029(4) 0.053(5) 0.034(4) 0.005(3) 0.004(3) -0.002(4)
    C3 0.036(4) 0.076(6) 0.038(5) 0.010(4) -0.002(4) 0.002(4)
    C4 0.048(5) 0.071(7) 0.047(5) -0.008(4) -0.002(4) -0.014(5)
    C5 0.046(5) 0.055(5) 0.051(6) 0.001(4) 0.010(4) -0.020(4)
    C6 0.036(4) 0.049(5) 0.051(5) -0.004(4) 0.004(3) -0.013(4)
    C21 0.037(4) 0.054(5) 0.034(4) 0.015(4) 0.005(3) 0.014(4)
    C22 0.037(4) 0.045(5) 0.076(6) -0.005(4) 0.003(4) 0.007(4)
    C23 0.040(4) 0.027(4) 0.078(6) 0.009(3) 0.006(4) 0.004(4)
    C24 0.045(4) 0.043(4) 0.057(5) -0.005(4) 0.012(4) -0.015(4)
    C25 0.047(5) 0.043(5) 0.038(4) -0.009(4) 0.003(4) -0.011(3)
    Cl1 0.0508(12) 0.0435(11) 0.0529(12) 0.0020(9) 0.0017(10) 0.0043(9)
    N1 0.032(3) 0.038(3) 0.049(4) 0.008(3) 0.005(3) 0.004(3)
    N2 0.041(4) 0.042(4) 0.045(4) -0.010(3) 0.007(3) 0.012(3)
    N3 0.030(3) 0.032(4) 0.044(4) 0.001(3) 0.003(3) -0.007(3)
    O1 0.042(3) 0.035(3) 0.033(3) 0.003(2) -0.003(2) 0.000(2)
    O2 0.071(4) 0.046(3) 0.056(3) 0.009(3) -0.001(3) -0.002(3)
    O3 0.066(4) 0.042(3) 0.118(5) 0.003(3) 0.027(4) -0.004(4)
_geom_special_details
;
All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell e.s.d.'s are taken
into account individually in the estimation of e.s.d.'s in distances, angles
and torsion angles; correlations between e.s.d.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s.
planes.
;
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 N1 . 1.825(6) ?
    Ni1 O1 . 1.842(4) ?
    Ni1 N2 . 1.894(6) ?
    Ni1 N3 . 1.920(6) ?
    C1 O1 . 1.329(7) ?
    C1 C2 . 1.392(9) ?
    C1 C6 . 1.410(9) ?
    C2 C3 . 1.398(10) ?
    C2 C21 . 1.429(9) ?
    C3 C4 . 1.373(10) ?
    C3 H3 . 0.9300 ?
    C4 C5 . 1.346(10) ?
    C4 H4 . 0.9300 ?
    C5 C6 . 1.381(9) ?
    C5 H5 . 0.9300 ?
    C6 H6 . 0.9300 ?
    C21 N1 . 1.292(8) ?
    C21 H21 . 0.9300 ?
    C22 N1 . 1.469(8) ?
    C22 C23 . 1.515(10) ?
    C22 H22A . 0.9700 ?
    C22 H22B . 0.9700 ?
    C23 N2 . 1.492(9) ?
    C23 H23A . 0.9700 ?
    C23 H23B . 0.9700 ?
    C24 N2 . 1.452(9) ?
    C24 C25 . 1.504(9) ?
    C24 H24A . 0.9700 ?
    C24 H24B . 0.9700 ?
    C25 N3 . 1.501(8) ?
    C25 H25A . 0.9700 ?
    C25 H25B . 0.9700 ?
    N2 H2A . 0.87(2) ?
    N3 H3A . 0.84(4) ?
    N3 H3B . 0.854(19) ?
    O2 H2B . 0.83(2) ?
    O2 H2C . 0.82(6) ?
    O3 H3C . 0.82(2) ?
    O3 H3D . 0.81(7) ?
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
    N1 Ni1 O1 . . 96.1(2) ?
    N1 Ni1 N2 . . 86.9(3) ?
    O1 Ni1 N2 . . 176.9(2) ?
    N1 Ni1 N3 . . 169.4(2) ?
    O1 Ni1 N3 . . 90.7(2) ?
    N2 Ni1 N3 . . 86.4(2) ?
    O1 C1 C2 . . 124.4(6) ?
    O1 C1 C6 . . 117.1(6) ?
    C2 C1 C6 . . 118.5(6) ?
    C1 C2 C3 . . 119.5(7) ?
    C1 C2 C21 . . 121.8(6) ?
    C3 C2 C21 . . 118.6(7) ?
    C4 C3 C2 . . 121.0(7) ?
    C4 C3 H3 . . 119.5 ?
    C2 C3 H3 . . 119.5 ?
    C5 C4 C3 . . 119.2(7) ?
    C5 C4 H4 . . 120.4 ?
    C3 C4 H4 . . 120.4 ?
    C4 C5 C6 . . 122.3(8) ?
    C4 C5 H5 . . 118.9 ?
    C6 C5 H5 . . 118.9 ?
    C5 C6 C1 . . 119.3(7) ?
    C5 C6 H6 . . 120.3 ?
    C1 C6 H6 . . 120.3 ?
    N1 C21 C2 . . 125.4(6) ?
    N1 C21 H21 . . 117.3 ?
    C2 C21 H21 . . 117.3 ?
    N1 C22 C23 . . 106.5(6) ?
    N1 C22 H22A . . 110.4 ?
    C23 C22 H22A . . 110.4 ?
    N1 C22 H22B . . 110.4 ?
    C23 C22 H22B . . 110.4 ?
    H22A C22 H22B . . 108.6 ?
    N2 C23 C22 . . 106.1(5) ?
    N2 C23 H23A . . 110.5 ?
    C22 C23 H23A . . 110.5 ?
    N2 C23 H23B . . 110.5 ?
    C22 C23 H23B . . 110.5 ?
    H23A C23 H23B . . 108.7 ?
    N2 C24 C25 . . 105.3(6) ?
    N2 C24 H24A . . 110.7 ?
    C25 C24 H24A . . 110.7 ?
    N2 C24 H24B . . 110.7 ?
    C25 C24 H24B . . 110.7 ?
    H24A C24 H24B . . 108.8 ?
    N3 C25 C24 . . 106.1(5) ?
    N3 C25 H25A . . 110.5 ?
    C24 C25 H25A . . 110.5 ?
    N3 C25 H25B . . 110.5 ?
    C24 C25 H25B . . 110.5 ?
    H25A C25 H25B . . 108.7 ?
    C21 N1 C22 . . 118.9(6) ?
    C21 N1 Ni1 . . 126.3(5) ?
    C22 N1 Ni1 . . 114.7(5) ?
    C24 N2 C23 . . 116.0(6) ?
    C24 N2 Ni1 . . 109.9(4) ?
    C23 N2 Ni1 . . 108.2(4) ?
    C24 N2 H2A . . 116(5) ?
    C23 N2 H2A . . 97(5) ?
    Ni1 N2 H2A . . 109(5) ?
    C25 N3 Ni1 . . 109.0(4) ?
    C25 N3 H3A . . 93(4) ?
    Ni1 N3 H3A . . 119(4) ?
    C25 N3 H3B . . 107(4) ?
    Ni1 N3 H3B . . 107(4) ?
    H3A N3 H3B . . 120(4) ?
    C1 O1 Ni1 . . 126.0(4) ?
    H2B O2 H2C . . 104(3) ?
    H3C O3 H3D . . 105(8) ?
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
    O1 C1 C2 C3 . . . . 179.6(6) ?
    C6 C1 C2 C3 . . . . 1.0(9) ?
    O1 C1 C2 C21 . . . . -1.4(10) ?
    C6 C1 C2 C21 . . . . 179.9(6) ?
    C1 C2 C3 C4 . . . . -1.0(10) ?
    C21 C2 C3 C4 . . . . -180.0(6) ?
    C2 C3 C4 C5 . . . . 1.4(11) ?
    C3 C4 C5 C6 . . . . -1.8(11) ?
    C4 C5 C6 C1 . . . . 1.9(11) ?
    O1 C1 C6 C5 . . . . 179.9(6) ?
    C2 C1 C6 C5 . . . . -1.4(10) ?
    C1 C2 C21 N1 . . . . 1.5(11) ?
    C3 C2 C21 N1 . . . . -179.5(6) ?
    N1 C22 C23 N2 . . . . -42.0(7) ?
    N2 C24 C25 N3 . . . . 51.1(7) ?
    C2 C21 N1 C22 . . . . 179.9(6) ?
    C2 C21 N1 Ni1 . . . . 0.6(10) ?
    C23 C22 N1 C21 . . . . -154.8(6) ?
    C23 C22 N1 Ni1 . . . . 24.7(7) ?
    O1 Ni1 N1 C21 . . . . -1.9(6) ?
    N2 Ni1 N1 C21 . . . . 178.6(6) ?
    N3 Ni1 N1 C21 . . . . 128.3(13) ?
    O1 Ni1 N1 C22 . . . . 178.7(4) ?
    N2 Ni1 N1 C22 . . . . -0.8(5) ?
    N3 Ni1 N1 C22 . . . . -51.1(15) ?
    C25 C24 N2 C23 . . . . -167.6(5) ?
    C25 C24 N2 Ni1 . . . . -44.5(6) ?
    C22 C23 N2 C24 . . . . 166.1(6) ?
    C22 C23 N2 Ni1 . . . . 42.1(6) ?
    N1 Ni1 N2 C24 . . . . -151.6(5) ?
    N3 Ni1 N2 C24 . . . . 20.3(5) ?
    N1 Ni1 N2 C23 . . . . -24.0(4) ?
    N3 Ni1 N2 C23 . . . . 147.9(5) ?
    C24 C25 N3 Ni1 . . . . -35.4(6) ?
    N1 Ni1 N3 C25 . . . . 59.6(15) ?
    O1 Ni1 N3 C25 . . . . -169.8(4) ?
    N2 Ni1 N3 C25 . . . . 9.2(4) ?
    C2 C1 O1 Ni1 . . . . -0.6(9) ?
    C6 C1 O1 Ni1 . . . . 178.0(4) ?
    N1 Ni1 O1 C1 . . . . 2.0(5) ?
    N3 Ni1 O1 C1 . . . . -170.0(5) ?
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
    N2 H2A Cl1 2_545 0.87(2) 2.55(4) 3.325(6) 149(6) yes
    N3 H3A Cl1 . 0.84(4) 2.60(3) 3.397(6) 160(5) yes
    N3 H3B O3 2_645 0.854(19) 2.09(3) 2.914(8) 162(6) yes
    O2 H2B Cl1 . 0.83(2) 2.27(5) 3.091(5) 176(9) yes
    O2 H2C O1 . 0.82(6) 1.99(6) 2.797(6) 172(8) yes
    O3 H3C O2 . 0.82(2) 1.93(2) 2.750(8) 175(9) yes
    O3 H3D Cl1 2 0.81(7) 2.36(7) 3.166(6) 172(9) yes
    C25 H25B O2 2_545 0.97 2.56 3.464(9) 154.3 yes
