##############################################################################
###                                                                        ###
###        Electronic paper (Acta Crystallographica Section E)             ###
###                                                                        ###
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#                                                                            #
# 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.                                        #
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# 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  #
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data_global
_audit_creation_method     SHELXL97
_journal_date_recd_electronic     2006-10-20
_journal_date_accepted     2006-10-26
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2006
_journal_volume     62
_journal_issue     12
_journal_page_first     m3165
_journal_page_last     m3166
_journal_paper_category     EM
_journal_coeditor_code     GK2034
_publ_contact_author_name     'Professor Li Ming-Xing'
_publ_contact_author_address
;
Department of Chemistry
College of Science
Shanghai University
Shanghai 200444
People's Republic of China
;
_publ_contact_author_email     mx_li@mail.shu.edu.cn
_publ_contact_author_fax     '86 21 66132797'
_publ_contact_author_phone     '86 21 66132401'
_publ_section_title
;\
Diaquaazido(3,5-diaminobenzoato-\k<i>N</i>)(1,10-phenanthroline-\k^2^<i>N</i>,\
<i>N</i>')zinc(II) monohydrate
;
loop_
    _publ_author_name
    _publ_author_address
    'Ming-Xing Li'
;
Department of Chemistry
College of Science
Shanghai University
Shanghai 200444
People's Republic of China
;
    'Hong-Jian Zhao'
;
Department of Chemistry
College of Science
Shanghai University
Shanghai 200444
People's Republic of China
;
    'Min Shao'
;
Instrumental Analysis and Research Centre
Shanghai University
Shanghai 200444
People's Republic of China
;
    'Zhi-Xin Miao'
;
Department of Chemistry
College of Science
Shanghai University
Shanghai 200444
People's Republic of China
;
    'Shou-Rong Zhou'
;
Department of Chemistry
College of Science
Shanghai University
Shanghai 200444
People's Republic of China
;
data_I
_audit_creation_method     SHELXL97
_chemical_name_systematic
;
Diaquaazido(3,5-diaminobenzoato-\kN)(1,10-phenanthroline-\k^2^N,N')zinc(II)
monohydrate
;
_chemical_name_common     ?
_chemical_formula_moiety     'C19 H19 N7 O4 Zn , H2 O'
_chemical_formula_sum     'C19 H21 N7 O5 Zn'
_chemical_formula_iupac     '[Zn (C7 H7 N2 O2) (N3) (C12 H8 N2) (H2 O)2] , H2 O'
_chemical_formula_weight     492.80
_chemical_melting_point     ?
_symmetry_cell_setting     Triclinic
_symmetry_space_group_name_H-M     'P -1'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, -y, -z'
_cell_length_a     7.80390(10)
_cell_length_b     10.1720(2)
_cell_length_c     13.4728(2)
_cell_angle_alpha     81.9590(10)
_cell_angle_beta     85.0290(10)
_cell_angle_gamma     77.7860(10)
_cell_volume     1033.20(3)
_cell_formula_units_Z     2
_cell_measurement_reflns_used     5973
_cell_measurement_theta_min     2.72
_cell_measurement_theta_max     27.47
_cell_measurement_temperature     293(2)
_exptl_crystal_description     block
_exptl_crystal_colour     colourless
_exptl_crystal_size_max     0.30
_exptl_crystal_size_mid     0.20
_exptl_crystal_size_min     0.16
_exptl_crystal_density_diffrn     1.584
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     508
_exptl_absorpt_coefficient_mu     1.237
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Sheldrick, 1996)'
_exptl_absorpt_correction_T_min     0.7079
_exptl_absorpt_correction_T_max     0.8266
_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     'Bruker SMART APEXII CCD area-detector'
_diffrn_measurement_method     '\f and \w'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     10775
_diffrn_reflns_av_R_equivalents     0.0215
_diffrn_reflns_av_sigmaI/netI     0.0226
_diffrn_reflns_theta_min     2.06
_diffrn_reflns_theta_max     25.00
_diffrn_reflns_theta_full     25.00
_diffrn_measured_fraction_theta_max     0.997
_diffrn_measured_fraction_theta_full     0.997
_diffrn_reflns_limit_h_min     -9
_diffrn_reflns_limit_h_max     9
_diffrn_reflns_limit_k_min     -12
_diffrn_reflns_limit_k_max     12
_diffrn_reflns_limit_l_min     -16
_diffrn_reflns_limit_l_max     15
_diffrn_standards_number     0
_diffrn_standards_interval_count     .
_diffrn_standards_interval_time     .
_diffrn_standards_decay_%     ?
_refine_special_details
;
  Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F^2^, conventional R-factors R are based
 on F, with F set to zero for negative F^2^. The threshold expression of
 F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F^2^ 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     3629
_reflns_number_gt     3307
_reflns_threshold_expression     I>2\s(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0281
_refine_ls_R_factor_gt     0.0247
_refine_ls_wR_factor_gt     0.0654
_refine_ls_wR_factor_ref     0.0668
_refine_ls_goodness_of_fit_ref     1.072
_refine_ls_restrained_S_all     1.072
_refine_ls_number_reflns     3629
_refine_ls_number_parameters     318
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     mixed
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
        'calc w = 1/[\s^2^(Fo^2^)+(0.035P)^2^+0.2809P] where P=(Fo^2^+2Fc^2^)/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     0.306
_refine_diff_density_min     -0.327
_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'
    'Zn' 'Zn' 0.2839 1.4301
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'SMART (Bruker, 2000)'
_computing_cell_refinement     'SAINT (Bruker, 2000)'
_computing_data_reduction     'SAINT'
_computing_structure_solution     'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics     'SHELXTL (Sheldrick, 2000)'
_computing_publication_material     'SHELXTL'
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
    Zn Zn1 0.96446(3) 0.18279(2) 0.776106(16) 0.02717(9) Uani d . 1 . .
    C C1 1.2251(3) -0.0404(2) 0.66870(19) 0.0461(6) Uani d . 1 . .
    H H1 1.2418 -0.0861 0.7330 0.055 Uiso calc R 1 . .
    C C2 1.3202(3) -0.0982(3) 0.5881(2) 0.0554(7) Uani d . 1 . .
    H H2 1.3988 -0.1806 0.5990 0.066 Uiso calc R 1 . .
    C C3 1.2979(3) -0.0339(3) 0.4939(2) 0.0530(6) Uani d . 1 . .
    H H3 1.3597 -0.0725 0.4393 0.064 Uiso calc R 1 . .
    C C4 1.1805(3) 0.0917(2) 0.47906(17) 0.0439(5) Uani d . 1 . .
    C C5 1.1482(4) 0.1665(3) 0.38247(18) 0.0575(7) Uani d . 1 . .
    H H5 1.2105 0.1339 0.3259 0.069 Uiso calc R 1 . .
    C C6 1.0291(4) 0.2833(3) 0.37196(18) 0.0579(7) Uani d . 1 . .
    H H6 1.0096 0.3295 0.3080 0.070 Uiso calc R 1 . .
    C C7 0.9315(3) 0.3384(2) 0.45701(16) 0.0425(5) Uani d . 1 . .
    C C8 0.8041(3) 0.4586(3) 0.44954(18) 0.0504(6) Uani d . 1 . .
    H H8 0.7768 0.5060 0.3869 0.060 Uiso calc R 1 . .
    C C9 0.7209(3) 0.5053(2) 0.53377(19) 0.0488(6) Uani d . 1 . .
    H H9 0.6355 0.5846 0.5293 0.059 Uiso calc R 1 . .
    C C10 0.7644(3) 0.4333(2) 0.62807(17) 0.0417(5) Uani d . 1 . .
    H H10 0.7083 0.4677 0.6855 0.050 Uiso calc R 1 . .
    C C11 0.9646(3) 0.2700(2) 0.55399(14) 0.0312(4) Uani d . 1 . .
    C C12 1.0892(3) 0.1430(2) 0.56459(15) 0.0318(4) Uani d . 1 . .
    C C13 0.7330(2) 0.40946(17) 0.89294(13) 0.0232(4) Uani d . 1 . .
    C C14 0.8003(2) 0.52348(18) 0.89672(13) 0.0248(4) Uani d . 1 . .
    H H14 0.9174 0.5153 0.9098 0.030 Uiso calc R 1 . .
    C C15 0.6911(2) 0.65102(17) 0.88075(13) 0.0243(4) Uani d . 1 . .
    C C16 0.5173(2) 0.66250(18) 0.85925(14) 0.0267(4) Uani d . 1 . .
    H H16 0.4458 0.7480 0.8470 0.032 Uiso calc R 1 . .
    C C17 0.4488(2) 0.54726(19) 0.85587(14) 0.0262(4) Uani d . 1 . .
    C C18 0.5580(2) 0.42029(18) 0.87356(14) 0.0263(4) Uani d . 1 . .
    H H18 0.5140 0.3424 0.8724 0.032 Uiso calc R 1 . .
    C C19 0.7624(2) 0.77614(18) 0.88756(14) 0.0263(4) Uani d . 1 . .
    H H7A 0.245(3) 0.490(3) 0.8389(19) 0.045(7) Uiso d . 1 . .
    H H7B 0.203(3) 0.626(3) 0.8457(18) 0.044(7) Uiso d . 1 . .
    H H1WA 0.712(3) 0.045(3) 0.797(2) 0.044(8) Uiso d . 1 . .
    H H9WA 0.325(3) 0.989(3) 1.0160(19) 0.046(8) Uiso d . 1 . .
    H H1WB 0.647(4) 0.146(3) 0.739(2) 0.052(8) Uiso d . 1 . .
    H H2WB 0.997(3) -0.071(3) 0.8836(18) 0.049(7) Uiso d . 1 . .
    H H9WB 0.420(4) 0.919(3) 0.947(2) 0.055(8) Uiso d . 1 . .
    N N1 1.1115(2) 0.07697(16) 0.65801(13) 0.0328(4) Uani d . 1 . .
    N N2 0.8824(2) 0.31810(16) 0.63837(12) 0.0313(4) Uani d . 1 . .
    N N3 1.1850(3) 0.2732(2) 0.79167(16) 0.0485(5) Uani d . 1 . .
    N N4 1.3078(2) 0.25850(17) 0.73405(15) 0.0380(4) Uani d . 1 . .
    N N5 1.4276(2) 0.2503(2) 0.67590(16) 0.0524(5) Uani d . 1 . .
    N N6 0.8446(2) 0.27711(14) 0.90573(12) 0.0257(3) Uani d . 1 . .
    H H6A 0.7811 0.2206 0.9415 0.031 Uiso calc R 1 . .
    H H6B 0.9317 0.2818 0.9439 0.031 Uiso calc R 1 . .
    N N7 0.2765(2) 0.5593(2) 0.83058(16) 0.0391(4) Uani d . 1 . .
    O O1 0.7370(2) 0.10497(18) 0.76125(13) 0.0366(4) Uani d . 1 . .
    O O2 1.03315(19) 0.00529(14) 0.87731(11) 0.0344(3) Uani d . 1 . .
    H H2WA 1.1274 0.0042 0.9003 0.052 Uiso calc R 1 . .
    O O3 0.92316(18) 0.76468(14) 0.89555(13) 0.0420(4) Uani d . 1 . .
    O O4 0.65351(17) 0.88859(12) 0.88359(11) 0.0334(3) Uani d . 1 . .
    O O9 0.3255(2) 0.93507(16) 0.97908(13) 0.0353(3) Uani 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
    Zn1 0.02818(13) 0.02190(13) 0.03021(13) -0.00462(9) 0.00070(9) -0.00128(9)
    C1 0.0420(13) 0.0378(12) 0.0541(14) 0.0003(10) 0.0016(11) -0.0067(11)
    C2 0.0450(14) 0.0425(14) 0.0757(19) 0.0013(11) 0.0088(13) -0.0205(13)
    C3 0.0470(14) 0.0594(16) 0.0583(16) -0.0140(12) 0.0141(12) -0.0320(13)
    C4 0.0444(13) 0.0534(14) 0.0416(13) -0.0214(11) 0.0053(10) -0.0195(11)
    C5 0.0720(18) 0.0720(19) 0.0348(13) -0.0241(15) 0.0081(12) -0.0204(12)
    C6 0.0807(19) 0.0728(19) 0.0261(12) -0.0294(16) -0.0035(12) -0.0046(11)
    C7 0.0512(14) 0.0473(13) 0.0342(11) -0.0230(11) -0.0071(10) -0.0001(10)
    C8 0.0610(16) 0.0504(14) 0.0397(13) -0.0175(12) -0.0182(12) 0.0138(11)
    C9 0.0467(14) 0.0392(13) 0.0553(15) -0.0043(11) -0.0119(11) 0.0109(11)
    C10 0.0420(12) 0.0355(12) 0.0435(12) -0.0051(10) 0.0011(10) 0.0032(10)
    C11 0.0341(11) 0.0352(11) 0.0283(10) -0.0177(9) -0.0019(8) -0.0016(8)
    C12 0.0312(10) 0.0355(11) 0.0337(11) -0.0163(9) 0.0023(8) -0.0092(9)
    C13 0.0278(9) 0.0184(9) 0.0229(9) -0.0038(7) 0.0013(7) -0.0037(7)
    C14 0.0227(9) 0.0233(9) 0.0295(10) -0.0070(7) -0.0008(7) -0.0034(7)
    C15 0.0278(10) 0.0208(9) 0.0250(9) -0.0068(7) 0.0005(7) -0.0039(7)
    C16 0.0288(10) 0.0202(9) 0.0303(10) -0.0014(7) -0.0031(8) -0.0050(7)
    C17 0.0241(9) 0.0290(10) 0.0269(9) -0.0056(8) -0.0022(7) -0.0070(8)
    C18 0.0288(10) 0.0230(9) 0.0304(10) -0.0115(8) 0.0005(8) -0.0066(8)
    C19 0.0292(10) 0.0208(9) 0.0294(10) -0.0073(8) 0.0027(8) -0.0045(7)
    N1 0.0314(9) 0.0297(9) 0.0373(9) -0.0060(7) 0.0012(7) -0.0063(7)
    N2 0.0313(9) 0.0290(9) 0.0321(9) -0.0080(7) 0.0001(7) 0.0028(7)
    N3 0.0377(11) 0.0508(12) 0.0651(13) -0.0221(9) 0.0095(10) -0.0222(10)
    N4 0.0314(10) 0.0312(9) 0.0534(11) -0.0084(7) -0.0116(9) -0.0034(8)
    N5 0.0295(10) 0.0637(14) 0.0586(13) -0.0067(9) 0.0007(10) 0.0041(10)
    N6 0.0279(8) 0.0171(7) 0.0324(8) -0.0054(6) -0.0037(7) -0.0014(6)
    N7 0.0269(9) 0.0319(10) 0.0618(13) -0.0048(9) -0.0104(8) -0.0138(9)
    O1 0.0326(9) 0.0336(9) 0.0436(9) -0.0115(7) -0.0077(7) 0.0065(7)
    O2 0.0359(8) 0.0242(7) 0.0444(9) -0.0106(6) -0.0126(6) 0.0046(6)
    O3 0.0293(8) 0.0248(7) 0.0748(11) -0.0086(6) -0.0068(7) -0.0093(7)
    O4 0.0305(7) 0.0181(7) 0.0513(9) -0.0053(6) 0.0030(6) -0.0059(6)
    O9 0.0267(8) 0.0367(8) 0.0460(9) -0.0100(6) 0.0018(7) -0.0139(7)
_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
    Zn1 O2 . 2.1060(13) y
    Zn1 O1 . 2.1255(15) y
    Zn1 N3 . 2.1539(18) y
    Zn1 N1 . 2.1558(16) y
    Zn1 N6 . 2.1568(15) y
    Zn1 N2 . 2.2061(16) y
    C1 N1 . 1.326(3) ?
    C1 C2 . 1.389(3) ?
    C1 H1 . 0.9300 ?
    C2 C3 . 1.352(4) ?
    C2 H2 . 0.9300 ?
    C3 C4 . 1.406(4) ?
    C3 H3 . 0.9300 ?
    C4 C12 . 1.406(3) ?
    C4 C5 . 1.426(4) ?
    C5 C6 . 1.343(4) ?
    C5 H5 . 0.9300 ?
    C6 C7 . 1.434(4) ?
    C6 H6 . 0.9300 ?
    C7 C8 . 1.401(3) ?
    C7 C11 . 1.409(3) ?
    C8 C9 . 1.352(4) ?
    C8 H8 . 0.9300 ?
    C9 C10 . 1.406(3) ?
    C9 H9 . 0.9300 ?
    C10 N2 . 1.326(3) ?
    C10 H10 . 0.9300 ?
    C11 N2 . 1.356(3) ?
    C11 C12 . 1.441(3) ?
    C12 N1 . 1.348(3) ?
    C13 C14 . 1.380(2) ?
    C13 C18 . 1.391(3) ?
    C13 N6 . 1.437(2) ?
    C14 C15 . 1.393(3) ?
    C14 H14 . 0.9300 ?
    C15 C16 . 1.389(3) ?
    C15 C19 . 1.510(2) ?
    C16 C17 . 1.395(3) ?
    C16 H16 . 0.9300 ?
    C17 C18 . 1.391(3) ?
    C17 N7 . 1.391(3) ?
    C18 H18 . 0.9300 ?
    C19 O3 . 1.248(2) ?
    C19 O4 . 1.270(2) ?
    N3 N4 . 1.177(3) ?
    N4 N5 . 1.163(3) ?
    N6 H6A . 0.9000 ?
    N6 H6B . 0.9000 ?
    N7 H7A . 0.79(3) ?
    N7 H7B . 0.83(3) ?
    O1 H1WA . 0.77(3) ?
    O1 H1WB . 0.80(3) ?
    O2 H2WB . 0.87(3) ?
    O2 H2WA . 0.8200 ?
    O9 H9WA . 0.79(3) ?
    O9 H9WB . 0.82(3) ?
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
    O2 Zn1 O1 . . 83.93(6) n
    O2 Zn1 N3 . . 98.48(7) ?
    O1 Zn1 N3 . . 176.63(7) ?
    O2 Zn1 N1 . . 88.90(6) ?
    O1 Zn1 N1 . . 92.80(6) ?
    N3 Zn1 N1 . . 89.62(7) ?
    O2 Zn1 N6 . . 85.89(6) ?
    O1 Zn1 N6 . . 91.55(6) ?
    N3 Zn1 N6 . . 86.28(7) ?
    N1 Zn1 N6 . . 172.82(6) ?
    O2 Zn1 N2 . . 160.85(6) ?
    O1 Zn1 N2 . . 84.22(6) ?
    N3 Zn1 N2 . . 94.06(7) ?
    N1 Zn1 N2 . . 76.71(6) ?
    N6 Zn1 N2 . . 109.43(6) ?
    N1 C1 C2 . . 122.9(2) ?
    N1 C1 H1 . . 118.5 ?
    C2 C1 H1 . . 118.5 ?
    C3 C2 C1 . . 119.7(2) ?
    C3 C2 H2 . . 120.2 ?
    C1 C2 H2 . . 120.2 ?
    C2 C3 C4 . . 119.4(2) ?
    C2 C3 H3 . . 120.3 ?
    C4 C3 H3 . . 120.3 ?
    C12 C4 C3 . . 117.4(2) ?
    C12 C4 C5 . . 119.4(2) ?
    C3 C4 C5 . . 123.3(2) ?
    C6 C5 C4 . . 121.0(2) ?
    C6 C5 H5 . . 119.5 ?
    C4 C5 H5 . . 119.5 ?
    C5 C6 C7 . . 121.5(2) ?
    C5 C6 H6 . . 119.2 ?
    C7 C6 H6 . . 119.2 ?
    C8 C7 C11 . . 117.4(2) ?
    C8 C7 C6 . . 123.5(2) ?
    C11 C7 C6 . . 119.1(2) ?
    C9 C8 C7 . . 119.7(2) ?
    C9 C8 H8 . . 120.1 ?
    C7 C8 H8 . . 120.1 ?
    C8 C9 C10 . . 119.6(2) ?
    C8 C9 H9 . . 120.2 ?
    C10 C9 H9 . . 120.2 ?
    N2 C10 C9 . . 122.6(2) ?
    N2 C10 H10 . . 118.7 ?
    C9 C10 H10 . . 118.7 ?
    N2 C11 C7 . . 122.68(19) ?
    N2 C11 C12 . . 118.27(17) ?
    C7 C11 C12 . . 119.05(19) ?
    N1 C12 C4 . . 122.5(2) ?
    N1 C12 C11 . . 117.54(17) ?
    C4 C12 C11 . . 119.91(19) ?
    C14 C13 C18 . . 120.90(16) ?
    C14 C13 N6 . . 120.32(16) ?
    C18 C13 N6 . . 118.75(16) ?
    C13 C14 C15 . . 119.34(17) ?
    C13 C14 H14 . . 120.3 ?
    C15 C14 H14 . . 120.3 ?
    C16 C15 C14 . . 119.98(17) ?
    C16 C15 C19 . . 120.34(16) ?
    C14 C15 C19 . . 119.68(16) ?
    C15 C16 C17 . . 120.74(17) ?
    C15 C16 H16 . . 119.6 ?
    C17 C16 H16 . . 119.6 ?
    C18 C17 N7 . . 120.55(18) ?
    C18 C17 C16 . . 118.84(17) ?
    N7 C17 C16 . . 120.54(18) ?
    C13 C18 C17 . . 120.18(17) ?
    C13 C18 H18 . . 119.9 ?
    C17 C18 H18 . . 119.9 ?
    O3 C19 O4 . . 123.58(17) ?
    O3 C19 C15 . . 119.11(16) ?
    O4 C19 C15 . . 117.30(16) ?
    C1 N1 C12 . . 118.12(18) ?
    C1 N1 Zn1 . . 126.94(15) ?
    C12 N1 Zn1 . . 114.85(13) ?
    C10 N2 C11 . . 118.04(18) ?
    C10 N2 Zn1 . . 129.40(14) ?
    C11 N2 Zn1 . . 112.53(13) ?
    N4 N3 Zn1 . . 120.28(16) n
    N5 N4 N3 . . 176.9(2) ?
    C13 N6 Zn1 . . 120.01(11) n
    C13 N6 H6A . . 107.3 ?
    Zn1 N6 H6A . . 107.3 ?
    C13 N6 H6B . . 107.3 ?
    Zn1 N6 H6B . . 107.3 ?
    H6A N6 H6B . . 106.9 ?
    C17 N7 H7A . . 113.3(18) ?
    C17 N7 H7B . . 118.1(17) ?
    H7A N7 H7B . . 116(2) ?
    Zn1 O1 H1WA . . 122.6(19) ?
    Zn1 O1 H1WB . . 127.0(19) ?
    H1WA O1 H1WB . . 105(3) ?
    Zn1 O2 H2WB . . 130.2(17) ?
    Zn1 O2 H2WA . . 109.5 ?
    H2WB O2 H2WA . . 117.5 ?
    H9WA O9 H9WB . . 111(3) ?
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
    N7 H7A N3 1_455 0.79(3) 2.52(3) 3.260(3) 157(2) y
    N7 H7B O3 1_455 0.83(3) 2.43(3) 3.223(2) 160(2) y
    O1 H1WA O4 1_545 0.77(3) 1.95(3) 2.719(2) 178(3) y
    O9 H9WA O4 2_677 0.79(3) 2.00(3) 2.788(2) 174(3) y
    O1 H1WB N5 1_455 0.80(3) 2.00(3) 2.799(3) 177(3) y
    O1 H1WB N4 1_455 0.80(3) 2.66(3) 3.410(2) 159(2) y
    O2 H2WB O3 1_545 0.87(3) 1.86(3) 2.7334(19) 179(2) y
    O9 H9WB O4 . 0.82(3) 1.93(3) 2.742(2) 174(3) y
    N6 H6A O9 2_667 0.90 2.07 2.957(2) 169.9 y
    N6 H6B O3 2_767 0.90 2.47 3.291(2) 152.0 y
    O2 H2WA O9 1_645 0.82 1.90 2.678(2) 157.0 y