##############################################################################
###                                                                        ###
###        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 2.1.    #
#                                                                            #
# 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/  #
# cif/home.html                                                              #
#                                                                            #
#            Copyright International Union of Crystallography                #
#                                                                            #
##############################################################################
                                             
data_global
_audit_creation_method     'form.cif (version 2.0)'
_journal_data_validation_number     ?
_journal_date_recd_electronic     2002-03-27
_journal_date_accepted     2002-04-05
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2002
_journal_volume     58
_journal_issue      5
_journal_page_first     m209
_journal_page_last     m211
_journal_paper_category     EM
_publ_contact_author_name     'Dr. Jiwen Cai'
_publ_contact_author_address
;
School of Chemistry & Chemical Engineering
Sun Yet-Sen (Zhongshan) University
Guangzhou 510275, P. R. China
;
_publ_contact_author_email     puscjw@zsu.edu.cn
_publ_contact_author_fax     '86(20)84038784'
_publ_contact_author_phone     '86(20)84110782'
_publ_section_title
;  (diethylenetriamine-N,N',N'')(DL-histinato-N,N',O)nickel(II)
iodide monohydrate
;
_publ_section_title_footnote
;
;
loop_
    _publ_author_name
    _publ_author_address
    ' Wang, Li'
; School of Chemistry & Chemical Engineering
  Sun Yet-Sen (Zhongshan) University
  Guangzhou 510275, P. R. China
;
    'Feng, Xiao-Long'
; School of Chemistry & Chemical Engineering
  Sun Yet-Sen (Zhongshan) University
  Guangzhou 510275, P. R. China
;
    'Cai, Jiwen'
; School of Chemistry & Chemical Engineering
  Sun Yet-Sen (Zhongshan) University
  Guangzhou 510275, P. R. China
;
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
 (diethylenetriamine-N,N',N'')(DL-histinato-N,N',O)nickel(II)
 iodide monohydrate
;
_chemical_name_common     '[Ni(dien)(DL-his)]I.H2O'
_chemical_formula_moiety     'C10 H21 N6 O2 Ni +, I -,H2 O'
_chemical_formula_sum     'C10 H23 I N6 Ni O3'
_chemical_formula_iupac     '[Ni (C4 H13 N3) (C6 H8 N3 O2 )] I , H~2~O'
_chemical_formula_weight     460.95
_chemical_melting_point     ?
_symmetry_cell_setting     Monoclinic
_symmetry_space_group_name_H-M     'P 21/n'
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     9.384(5)
_cell_length_b     15.323(7)
_cell_length_c     12.667(6)
_cell_angle_alpha     90.00
_cell_angle_beta     108.758(8)
_cell_angle_gamma     90.00
_cell_volume     1724.6(14)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     813
_cell_measurement_theta_min     2.87
_cell_measurement_theta_max     25.34
_cell_measurement_temperature     293(2)
_exptl_crystal_description     block
_exptl_crystal_colour     purple
_exptl_crystal_size_max     0.50
_exptl_crystal_size_mid     0.41
_exptl_crystal_size_min     0.29
_exptl_crystal_density_diffrn     1.775
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     920
_exptl_absorpt_coefficient_mu     2.933
_exptl_absorpt_correction_type     'multi-scan'
_exptl_absorpt_process_details     '(SADABS: Sheldrick, 1996; Blessing, 1995)'
_exptl_absorpt_correction_T_min     0.3218
_exptl_absorpt_correction_T_max     0.4834
_exptl_special_details
;
 ?
;
_diffrn_ambient_temperature     293(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'CCD area detector'
_diffrn_measurement_method     'phi and omega scans'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     9823
_diffrn_reflns_av_R_equivalents     0.0180
_diffrn_reflns_av_sigmaI/netI     0.0193
_diffrn_reflns_theta_min     2.16
_diffrn_reflns_theta_max     26.95
_diffrn_reflns_theta_full     26.95
_diffrn_measured_fraction_theta_max     0.983
_diffrn_measured_fraction_theta_full     0.983
_diffrn_reflns_limit_h_min     -11
_diffrn_reflns_limit_h_max     7
_diffrn_reflns_limit_k_min     -19
_diffrn_reflns_limit_k_max     17
_diffrn_reflns_limit_l_min     -16
_diffrn_reflns_limit_l_max     16
_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 > 2sigma(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     3673
_reflns_number_gt     3280
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0262
_refine_ls_R_factor_gt     0.0216
_refine_ls_wR_factor_gt     0.0493
_refine_ls_wR_factor_ref     0.0510
_refine_ls_goodness_of_fit_ref     1.080
_refine_ls_restrained_S_all     1.080
_refine_ls_number_reflns     3673
_refine_ls_number_parameters     192
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     mixed
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
     'calc w = 1/[σ²(Fo²)+(0.0191P)²+1.0794P] 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     0.002
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.603
_refine_diff_density_min     -0.677
_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'
    'Ni' 'Ni' 0.3393 1.1124
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'I' 'I' -0.4742 1.8119
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'SMART (Bruker, 1998)'
_computing_cell_refinement     'SMART'
_computing_data_reduction     'SAINT-Plus (Bruker, 1999)'
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement     'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics     'SHELXTL (Bruker, 1998 )'
_computing_publication_material     'SHELXTL'
loop_
    _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
    _atom_site_type_symbol
    I1 0.363034(18) 0.103023(10) 0.688563(14) 0.04352(6) Uani d . 1 . . I
    Ni1 0.79822(3) 0.915238(16) 0.75632(2) 0.02584(7) Uani d . 1 . . Ni
    N1 0.9742(2) 0.98089(12) 0.71850(14) 0.0328(4) Uani d . 1 . . N
    H1C 1.0181 1.0197 0.7738 0.039 Uiso calc R 1 . . H
    N2 0.6680(2) 0.97424(13) 0.60666(15) 0.0380(4) Uani d . 1 . . N
    H2C 0.6568 0.9379 0.5488 0.046 Uiso calc R 1 . . H
    H2D 0.5762 0.9882 0.6097 0.046 Uiso calc R 1 . . H
    N3 0.8878(2) 0.80687(12) 0.69617(15) 0.0336(4) Uani d . 1 . . N
    H3C 0.9263 0.7686 0.7520 0.040 Uiso calc R 1 . . H
    H3D 0.8140 0.7799 0.6425 0.040 Uiso calc R 1 . . H
    N4 0.7454(2) 1.01534(11) 0.85211(14) 0.0306(4) Uani d . 1 . . N
    H4C 0.8137 1.0586 0.8647 0.037 Uiso calc R 1 . . H
    H4D 0.6537 1.0375 0.8167 0.037 Uiso calc R 1 . . H
    N5 0.4510(2) 0.74343(13) 0.75751(18) 0.0442(5) Uani d . 1 . . N
    H5B 0.3929 0.6999 0.7305 0.053 Uiso calc R 1 . . H
    N6 0.6226(2) 0.84410(12) 0.77719(15) 0.0337(4) Uani d . 1 . . N
    C1 0.9110(3) 1.02831(16) 0.61223(19) 0.0418(5) Uani d . 1 . . C
    H1A 0.9166 0.9918 0.5512 0.050 Uiso calc R 1 . . H
    H1B 0.9698 1.0805 0.6132 0.050 Uiso calc R 1 . . H
    C2 0.7500(3) 1.05306(17) 0.5943(2) 0.0459(6) Uani d . 1 . . C
    H2A 0.7448 1.0966 0.6485 0.055 Uiso calc R 1 . . H
    H2B 0.7055 1.0775 0.5203 0.055 Uiso calc R 1 . . H
    C3 1.0063(3) 0.83522(16) 0.6509(2) 0.0428(5) Uani d . 1 . . C
    H3A 0.9622 0.8497 0.5726 0.051 Uiso calc R 1 . . H
    H3B 1.0780 0.7883 0.6574 0.051 Uiso calc R 1 . . H
    C4 1.0854(3) 0.91398(16) 0.7147(2) 0.0424(5) Uani d . 1 . . C
    H4A 1.1437 0.8970 0.7900 0.051 Uiso calc R 1 . . H
    H4B 1.1539 0.9378 0.6789 0.051 Uiso calc R 1 . . H
    C5 0.7486(2) 0.97372(13) 0.95797(16) 0.0303(4) Uani d . 1 . . C
    H5A 0.7617 1.0192 1.0147 0.036 Uiso calc R 1 . . H
    C6 0.8836(2) 0.91176(12) 0.99501(17) 0.0293(4) Uani d . 1 . . C
    C7 0.6011(3) 0.92577(16) 0.94445(19) 0.0381(5) Uani d . 1 . . C
    H7A 0.6054 0.9024 1.0166 0.046 Uiso calc R 1 . . H
    H7B 0.5201 0.9682 0.9235 0.046 Uiso calc R 1 . . H
    C8 0.5610(2) 0.85304(14) 0.86167(18) 0.0326(4) Uani d . 1 . . C
    C9 0.5533(3) 0.77723(15) 0.71655(19) 0.0397(5) Uani d . 1 . . C
    H9A 0.5731 0.7565 0.6537 0.048 Uiso calc R 1 . . H
    C10 0.4551(3) 0.79035(16) 0.8500(2) 0.0439(6) Uani d . 1 . . C
    H10A 0.3967 0.7811 0.8960 0.053 Uiso calc R 1 . . H
    O1 0.93527(18) 0.88474(10) 0.91983(12) 0.0350(3) Uani d . 1 . . O
    O2 0.9352(2) 0.89227(10) 1.09468(12) 0.0395(4) Uani d . 1 . . O
    O1W 0.1850(2) 0.78154(13) 0.99661(15) 0.0572(5) Uani d . 1 . . O
    HW1 0.0993 0.8123 0.9720 0.087(12) Uiso d R 1 . . H
    HW2 0.1524 0.7352 0.9496 0.085(12) Uiso d R 1 . . H
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds 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 N6 . 2.0621(19) no
    Ni1 N2 . 2.1011(19) no
    Ni1 O1 . 2.1092(17) no
    Ni1 N4 . 2.1111(18) no
    Ni1 N3 . 2.1111(19) no
    Ni1 N1 . 2.1162(19) no
    N1 C4 . 1.474(3) no
    N1 C1 . 1.476(3) no
    N1 H1C . 0.9100 no
    N2 C2 . 1.467(3) no
    N2 H2C . 0.9000 no
    N2 H2D . 0.9000 no
    N3 C3 . 1.471(3) no
    N3 H3C . 0.9000 no
    N3 H3D . 0.9000 no
    N4 C5 . 1.476(3) no
    N4 H4C . 0.9000 no
    N4 H4D . 0.9000 no
    N5 C9 . 1.334(3) no
    N5 C10 . 1.365(3) no
    N5 H5B . 0.8600 no
    N6 C9 . 1.320(3) no
    N6 C8 . 1.377(3) no
    C1 C2 . 1.503(4) no
    C1 H1A . 0.9700 no
    C1 H1B . 0.9700 no
    C2 H2A . 0.9700 no
    C2 H2B . 0.9700 no
    C3 C4 . 1.508(3) no
    C3 H3A . 0.9700 no
    C3 H3B . 0.9700 no
    C4 H4A . 0.9700 no
    C4 H4B . 0.9700 no
    C5 C7 . 1.527(3) no
    C5 C6 . 1.531(3) no
    C5 H5A . 0.9800 no
    C6 O2 . 1.235(3) no
    C6 O1 . 1.269(3) no
    C7 C8 . 1.493(3) no
    C7 H7A . 0.9700 no
    C7 H7B . 0.9700 no
    C8 C10 . 1.356(3) no
    C9 H9A . 0.9300 no
    C10 H10A . 0.9300 no
    O1W HW1 . 0.8967 no
    O1W HW2 . 0.9144 no
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 . . 94.94(8) no
    N6 Ni1 O1 . . 90.98(7) no
    N2 Ni1 O1 . . 167.26(7) no
    N6 Ni1 N4 . . 88.03(7) no
    N2 Ni1 N4 . . 91.72(8) no
    O1 Ni1 N4 . . 77.19(7) no
    N6 Ni1 N3 . . 93.31(8) no
    N2 Ni1 N3 . . 101.33(8) no
    O1 Ni1 N3 . . 89.56(7) no
    N4 Ni1 N3 . . 166.71(7) no
    N6 Ni1 N1 . . 173.81(7) no
    N2 Ni1 N1 . . 82.02(8) no
    O1 Ni1 N1 . . 93.09(7) no
    N4 Ni1 N1 . . 97.42(8) no
    N3 Ni1 N1 . . 82.06(8) no
    C4 N1 C1 . . 113.19(18) no
    C4 N1 Ni1 . . 106.77(14) no
    C1 N1 Ni1 . . 109.06(14) no
    C4 N1 H1C . . 109.2 no
    C1 N1 H1C . . 109.2 no
    Ni1 N1 H1C . . 109.2 no
    C2 N2 Ni1 . . 106.12(14) no
    C2 N2 H2C . . 110.5 no
    Ni1 N2 H2C . . 110.5 no
    C2 N2 H2D . . 110.5 no
    Ni1 N2 H2D . . 110.5 no
    H2C N2 H2D . . 108.7 no
    C3 N3 Ni1 . . 110.30(14) no
    C3 N3 H3C . . 109.6 no
    Ni1 N3 H3C . . 109.6 no
    C3 N3 H3D . . 109.6 no
    Ni1 N3 H3D . . 109.6 no
    H3C N3 H3D . . 108.1 no
    C5 N4 Ni1 . . 105.55(12) no
    C5 N4 H4C . . 110.6 no
    Ni1 N4 H4C . . 110.6 no
    C5 N4 H4D . . 110.6 no
    Ni1 N4 H4D . . 110.6 no
    H4C N4 H4D . . 108.8 no
    C9 N5 C10 . . 107.7(2) no
    C9 N5 H5B . . 126.1 no
    C10 N5 H5B . . 126.1 no
    C9 N6 C8 . . 106.13(18) no
    C9 N6 Ni1 . . 126.91(15) no
    C8 N6 Ni1 . . 126.83(14) no
    N1 C1 C2 . . 110.61(18) no
    N1 C1 H1A . . 109.5 no
    C2 C1 H1A . . 109.5 no
    N1 C1 H1B . . 109.5 no
    C2 C1 H1B . . 109.5 no
    H1A C1 H1B . . 108.1 no
    N2 C2 C1 . . 108.2(2) no
    N2 C2 H2A . . 110.1 no
    C1 C2 H2A . . 110.1 no
    N2 C2 H2B . . 110.1 no
    C1 C2 H2B . . 110.1 no
    H2A C2 H2B . . 108.4 no
    N3 C3 C4 . . 109.31(18) no
    N3 C3 H3A . . 109.8 no
    C4 C3 H3A . . 109.8 no
    N3 C3 H3B . . 109.8 no
    C4 C3 H3B . . 109.8 no
    H3A C3 H3B . . 108.3 no
    N1 C4 C3 . . 110.04(19) no
    N1 C4 H4A . . 109.7 no
    C3 C4 H4A . . 109.7 no
    N1 C4 H4B . . 109.7 no
    C3 C4 H4B . . 109.7 no
    H4A C4 H4B . . 108.2 no
    N4 C5 C7 . . 110.67(17) no
    N4 C5 C6 . . 108.62(16) no
    C7 C5 C6 . . 111.52(18) no
    N4 C5 H5A . . 108.7 no
    C7 C5 H5A . . 108.7 no
    C6 C5 H5A . . 108.7 no
    O2 C6 O1 . . 124.7(2) no
    O2 C6 C5 . . 118.49(19) no
    O1 C6 C5 . . 116.77(17) no
    C8 C7 C5 . . 116.89(18) no
    C8 C7 H7A . . 108.1 no
    C5 C7 H7A . . 108.1 no
    C8 C7 H7B . . 108.1 no
    C5 C7 H7B . . 108.1 no
    H7A C7 H7B . . 107.3 no
    C10 C8 N6 . . 108.74(19) no
    C10 C8 C7 . . 128.0(2) no
    N6 C8 C7 . . 123.10(19) no
    N6 C9 N5 . . 110.9(2) no
    N6 C9 H9A . . 124.5 no
    N5 C9 H9A . . 124.5 no
    C8 C10 N5 . . 106.5(2) no
    C8 C10 H10A . . 126.8 no
    N5 C10 H10A . . 126.8 no
    C6 O1 Ni1 . . 113.91(14) no
    HW1 O1W HW2 . . 96.1 no
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
    N2 Ni1 N1 C4 . . . . -123.43(15) no
    O1 Ni1 N1 C4 . . . . 68.40(14) no
    N4 Ni1 N1 C4 . . . . 145.87(14) no
    N3 Ni1 N1 C4 . . . . -20.73(14) no
    N2 Ni1 N1 C1 . . . . -0.79(14) no
    O1 Ni1 N1 C1 . . . . -168.97(14) no
    N4 Ni1 N1 C1 . . . . -91.49(15) no
    N3 Ni1 N1 C1 . . . . 101.91(15) no
    N6 Ni1 N2 C2 . . . . 158.90(15) no
    O1 Ni1 N2 C2 . . . . 41.5(4) no
    N4 Ni1 N2 C2 . . . . 70.73(15) no
    N3 Ni1 N2 C2 . . . . -106.72(15) no
    N1 Ni1 N2 C2 . . . . -26.53(15) no
    N6 Ni1 N3 C3 . . . . 169.71(15) no
    N2 Ni1 N3 C3 . . . . 74.00(16) no
    O1 Ni1 N3 C3 . . . . -99.34(15) no
    N4 Ni1 N3 C3 . . . . -94.8(3) no
    N1 Ni1 N3 C3 . . . . -6.16(15) no
    N6 Ni1 N4 C5 . . . . 55.03(13) no
    N2 Ni1 N4 C5 . . . . 149.92(13) no
    O1 Ni1 N4 C5 . . . . -36.42(13) no
    N3 Ni1 N4 C5 . . . . -41.0(4) no
    N1 Ni1 N4 C5 . . . . -127.91(13) no
    N2 Ni1 N6 C9 . . . . 69.6(2) no
    O1 Ni1 N6 C9 . . . . -121.7(2) no
    N4 Ni1 N6 C9 . . . . 161.2(2) no
    N3 Ni1 N6 C9 . . . . -32.1(2) no
    N2 Ni1 N6 C8 . . . . -115.15(19) no
    O1 Ni1 N6 C8 . . . . 53.55(19) no
    N4 Ni1 N6 C8 . . . . -23.60(18) no
    N3 Ni1 N6 C8 . . . . 143.16(18) no
    C4 N1 C1 C2 . . . . 146.7(2) no
    Ni1 N1 C1 C2 . . . . 28.0(2) no
    Ni1 N2 C2 C1 . . . . 49.1(2) no
    N1 C1 C2 N2 . . . . -52.4(3) no
    Ni1 N3 C3 C4 . . . . 31.7(2) no
    C1 N1 C4 C3 . . . . -75.7(2) no
    Ni1 N1 C4 C3 . . . . 44.3(2) no
    N3 C3 C4 N1 . . . . -51.5(3) no
    Ni1 N4 C5 C7 . . . . -81.26(17) no
    Ni1 N4 C5 C6 . . . . 41.48(17) no
    N4 C5 C6 O2 . . . . 157.18(18) no
    C7 C5 C6 O2 . . . . -80.6(2) no
    N4 C5 C6 O1 . . . . -22.2(2) no
    C7 C5 C6 O1 . . . . 100.0(2) no
    N4 C5 C7 C8 . . . . 61.2(3) no
    C6 C5 C7 C8 . . . . -59.8(3) no
    C9 N6 C8 C10 . . . . 0.2(3) no
    Ni1 N6 C8 C10 . . . . -175.82(16) no
    C9 N6 C8 C7 . . . . -175.4(2) no
    Ni1 N6 C8 C7 . . . . 8.5(3) no
    C5 C7 C8 C10 . . . . 165.6(2) no
    C5 C7 C8 N6 . . . . -19.6(3) no
    C8 N6 C9 N5 . . . . 0.2(3) no
    Ni1 N6 C9 N5 . . . . 176.22(16) no
    C10 N5 C9 N6 . . . . -0.5(3) no
    N6 C8 C10 N5 . . . . -0.5(3) no
    C7 C8 C10 N5 . . . . 174.9(2) no
    C9 N5 C10 C8 . . . . 0.6(3) no
    O2 C6 O1 Ni1 . . . . 170.75(17) no
    C5 C6 O1 Ni1 . . . . -9.9(2) no
    N6 Ni1 O1 C6 . . . . -60.92(15) no
    N2 Ni1 O1 C6 . . . . 56.8(4) no
    N4 Ni1 O1 C6 . . . . 26.84(14) no
    N3 Ni1 O1 C6 . . . . -154.22(15) no
    N1 Ni1 O1 C6 . . . . 123.76(15) no
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
    N1 H1C O2 3_777 0.91 2.08 2.968(3) 165.4
    N2 H2C I1 3_666 0.90 3.02 3.843(3) 153.4
    N2 H2D I1 1_565 0.90 3.06 3.882(2) 152.3
    N3 H3C I1 2_656 0.90 3.15 3.894(2) 140.7
    N4 H4C O2 3_777 0.90 2.37 3.184(3) 151.0
    N4 H4D I1 1_565 0.90 2.87 3.767(2) 175.7
    N5 H5B O2 4_575 0.86 2.36 2.899(3) 121.4
    N5 H5B I1 2_556 0.86 3.26 3.882(2) 131.7
    O1W HW1 O1 1_455 0.90 1.84 2.733(3) 174.1
    O1W HW2 I1 2_556 0.91 2.65 3.537(2) 163.7
