##############################################################################
#                                                                            #
# 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 Acta Crystallographica 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.                                       #
#                                                                            #
# Software is freely available for graphical display of the structure(s)     #
# in this CIF. For information consult the CIF software page                 #
# http://www.iucr.org/resources/cif/software.                                #
#                                                                            #
# This file may be used for bona fide research purposes within the           #
# scientific community so long as proper attribution is given to the journal # 
# article from which it was obtained.                                        #
#                                                                            #
##############################################################################
data_I
_database_code_depnum_ccdc_archive 'CCDC 963175'
_audit_creation_method     SHELXL-97
_journal_date_recd_electronic     2013-09-09
_journal_date_accepted     2013-09-25
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2013
_journal_volume     69
_journal_issue     11
_journal_page_first     m573
_journal_page_last     m573
_journal_paper_category     QM
_journal_paper_doi     10.1107/S1600536813026524
_journal_coeditor_code     HY2637
_publ_contact_author_name     'Zhong-Jing Huang'
_publ_contact_author_address
;
College of Chemistry and Chemical Engineering
Guangxi University for Nationalities
Nanning 530006
People's Republic of China
;
_publ_contact_author_email     'pgh1919@163.com'
_publ_contact_author_fax     '0086-771-3064863'
_publ_contact_author_phone     '0086-771-3064863'
_publ_section_title
;\
Poly[[\m-chlorido-\m-[2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-\
2-ol-\k^2^<i>N</i>^4^:<i>N</i>^4'^]-zinc] chloride dihydrate]
;
loop_
    _publ_author_name
    _publ_author_address
    'Gang-Hong Pan'
;
College of Chemistry and Chemical Engineering
Guangxi University for Nationalities
Nanning 530006
People's Republic of China
;
    'Jin-Niu Tang'
;
College of Chemistry and Chemical Engineering
Guangxi University for Nationalities
Nanning 530006
People's Republic of China
;
    'Shi-Hua Xu'
;
College of Chemistry and Chemical Engineering
Guangxi University for Nationalities
Nanning 530006
People's Republic of China
;
    'Zhong-Jing Huang'
;
College of Chemistry and Chemical Engineering
Guangxi University for Nationalities
Nanning 530006
People's Republic of China
;
    'Bo-Fa Mo'
;
College of Chemistry and Chemical Engineering
Guangxi University for Nationalities
Nanning 530006
People's Republic of China
;
_chemical_name_systematic
;\
Poly[[\m-chlorido-\m-[2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-\
1-yl)propan-2-ol-\k^2^<i>N</i>^4^:<i>N</i>^4'^]-zinc] chloride dihydrate]
;
_chemical_name_common     ?
_chemical_formula_moiety     'C26 H24 Cl F4 N12 O2 Zn +, Cl -, 2(H2 O)'
_chemical_formula_sum     'C26 H28 Cl2 F4 N12 O4 Zn'
_chemical_formula_iupac     '[Zn Cl (C13 H12 F2 N6 O)2] Cl, 2H2 O'
_chemical_formula_weight     784.89
_chemical_melting_point     ?
_symmetry_cell_setting     triclinic
_symmetry_space_group_name_H-M     'P -1'
_symmetry_space_group_name_Hall     '-P 1'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, -y, -z'
_cell_length_a     10.2310(6)
_cell_length_b     11.8118(6)
_cell_length_c     14.3588(9)
_cell_angle_alpha     91.191(7)
_cell_angle_beta     107.481(5)
_cell_angle_gamma     106.074(6)
_cell_volume     1580.11(18)
_cell_formula_units_Z     2
_cell_measurement_reflns_used     859
_cell_measurement_theta_min     2.21
_cell_measurement_theta_max     22.12
_cell_measurement_temperature     296(2)
_exptl_crystal_description     block
_exptl_crystal_colour     colorless
_exptl_crystal_size_max     0.25
_exptl_crystal_size_mid     0.25
_exptl_crystal_size_min     0.21
_exptl_crystal_density_diffrn     1.650
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     800
_exptl_absorpt_coefficient_mu     1.026
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Bruker, 2001)'
_exptl_absorpt_correction_T_min     0.7836
_exptl_absorpt_correction_T_max     0.8134
_exptl_special_details     ?
_diffrn_ambient_temperature     296(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 1000 CCD'
_diffrn_measurement_method     '\f and \w scans'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     8374
_diffrn_reflns_av_R_equivalents     0.0641
_diffrn_reflns_av_sigmaI/netI     0.1566
_diffrn_reflns_theta_min     1.50
_diffrn_reflns_theta_max     25.00
_diffrn_reflns_theta_full     25.00
_diffrn_measured_fraction_theta_max     0.983
_diffrn_measured_fraction_theta_full     0.983
_diffrn_reflns_limit_h_min     -12
_diffrn_reflns_limit_h_max     12
_diffrn_reflns_limit_k_min     -14
_diffrn_reflns_limit_k_max     12
_diffrn_reflns_limit_l_min     -14
_diffrn_reflns_limit_l_max     17
_diffrn_standards_number     ?
_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     5465
_reflns_number_gt     3137
_reflns_threshold_expression     I>2\s(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.1498
_refine_ls_R_factor_gt     0.0804
_refine_ls_wR_factor_gt     0.2282
_refine_ls_wR_factor_ref     0.3064
_refine_ls_goodness_of_fit_ref     1.071
_refine_ls_restrained_S_all     1.071
_refine_ls_number_reflns     5465
_refine_ls_number_parameters     444
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[\s^2^(Fo^2^)+(0.1513P)^2^+4.0805P] 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     0.000
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.919
_refine_diff_density_min     -1.090
_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'
    'Cl' 'Cl' 0.1484 0.1585
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'F' 'F' 0.0171 0.0103
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'SMART (Bruker, 2007)'
_computing_cell_refinement     'SAINT (Bruker, 2007)'
_computing_data_reduction     'SAINT (Bruker, 2007)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics     'DIAMOND (Brandenburg, 1999)'
_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_symmetry_multiplicity
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    Zn Zn1 1.32995(12) 0.41377(10) 0.39336(8) 0.0404(4) Uani d . 1 1 . .
    Cl Cl1 1.4508(3) 0.6199(2) 0.45651(17) 0.0448(6) Uani d . 1 1 . .
    Cl Cl2 0.4395(3) 0.9322(2) 0.6822(2) 0.0584(8) Uani d . 1 1 . .
    F F1 0.7971(10) -0.0762(7) -0.0678(5) 0.086(2) Uani d . 1 1 . .
    F F2 0.6122(9) 0.2436(7) -0.0664(4) 0.083(2) Uani d . 1 1 . .
    F F3 0.8098(7) 0.2576(6) 0.7540(4) 0.0657(18) Uani d . 1 1 . .
    F F4 1.2544(8) 0.3386(7) 0.9953(4) 0.079(2) Uani d . 1 1 . .
    N N1 0.5148(8) 0.3554(8) 0.1793(5) 0.043(2) Uani d . 1 1 . .
    N N2 0.5348(9) 0.4724(7) 0.1718(6) 0.048(2) Uani d . 1 1 . .
    N N3 0.4536(8) 0.4152(7) 0.2976(5) 0.041(2) Uani d . 1 1 . .
    N N4 1.1903(9) 0.4025(7) 0.4804(5) 0.041(2) Uani d . 1 1 . .
    N N5 1.0061(8) 0.3403(6) 0.5307(5) 0.0335(18) Uani d . 1 1 . .
    N N6 1.0891(8) 0.4430(6) 0.5911(5) 0.0345(18) Uani d . 1 1 . .
    N N7 1.1616(8) 0.4340(7) 0.2632(5) 0.041(2) Uani d . 1 1 . .
    N N8 1.0182(9) 0.4016(9) 0.1051(6) 0.054(2) Uani d . 1 1 . .
    N N9 0.9478(8) 0.4220(7) 0.1671(5) 0.0388(19) Uani d . 1 1 . .
    N N10 0.7509(8) -0.2201(7) 0.6379(5) 0.0393(19) Uani d . 1 1 . .
    N N11 0.8367(9) -0.0419(7) 0.7239(6) 0.048(2) Uani d . 1 1 . .
    N N12 0.7677(8) -0.0339(7) 0.6293(5) 0.0381(19) Uani d . 1 1 . .
    O O1 0.7534(7) 0.2765(6) 0.2468(4) 0.0446(17) Uani d . 1 1 . .
    H H1 0.6956 0.2212 0.2602 0.067 Uiso calc R 1 1 . .
    O O2 0.9802(7) 0.1089(6) 0.5651(4) 0.0417(16) Uani d . 1 1 . .
    H H2 0.9323 0.0797 0.5087 0.063 Uiso calc R 1 1 . .
    O O3 0.5759(12) 0.8041(10) 0.3197(8) 0.106(4) Uani d . 1 1 . .
    H H3A 0.5660 0.8728 0.3247 0.127 Uiso d R 1 1 . .
    H H3B 0.5394 0.7628 0.3585 0.127 Uiso d R 1 1 . .
    O O4 0.1267(8) 0.9438(6) 0.6285(5) 0.055(2) Uani d . 1 1 . .
    H H4A 0.0960 0.9921 0.6543 0.065 Uiso d R 1 1 . .
    H H4B 0.2165 0.9582 0.6394 0.065 Uiso d R 1 1 . .
    C C1 0.7769(15) 0.0150(10) -0.0176(9) 0.061(3) Uani d . 1 1 . .
    C C2 0.7008(14) 0.0812(11) -0.0685(8) 0.061(3) Uani d . 1 1 . .
    H H2A 0.6611 0.0669 -0.1366 0.073 Uiso calc R 1 1 . .
    C C3 0.6831(12) 0.1716(11) -0.0163(8) 0.055(3) Uani d . 1 1 . .
    C C4 0.7305(10) 0.1914(8) 0.0866(6) 0.037(2) Uani d . 1 1 . .
    C C5 0.8047(12) 0.1152(9) 0.1326(7) 0.048(3) Uani d . 1 1 . .
    H H5 0.8379 0.1228 0.2009 0.058 Uiso calc R 1 1 . .
    C C6 0.8309(14) 0.0295(9) 0.0817(8) 0.059(3) Uani d . 1 1 . .
    H H6 0.8848 -0.0178 0.1146 0.071 Uiso calc R 1 1 . .
    C C7 0.7064(10) 0.2849(8) 0.1446(6) 0.038(2) Uani d . 1 1 . .
    C C8 0.5481(11) 0.2778(9) 0.1112(7) 0.044(2) Uani d . 1 1 . .
    H H8A 0.5219 0.3018 0.0456 0.053 Uiso calc R 1 1 . .
    H H8B 0.4911 0.1963 0.1083 0.053 Uiso calc R 1 1 . .
    C C9 0.4661(10) 0.3227(9) 0.2527(7) 0.043(2) Uani d . 1 1 . .
    H H9 0.4441 0.2460 0.2701 0.051 Uiso calc R 1 1 . .
    C C10 0.4963(11) 0.5041(9) 0.2440(7) 0.045(2) Uani d . 1 1 . .
    H H10 0.4978 0.5816 0.2584 0.054 Uiso calc R 1 1 . .
    C C11 1.1463(11) 0.4096(10) 0.1657(7) 0.050(3) Uani d . 1 1 . .
    H H11 1.2202 0.3997 0.1446 0.060 Uiso calc R 1 1 . .
    C C12 1.0311(11) 0.4394(8) 0.2601(7) 0.042(2) Uani d . 1 1 . .
    H H12 1.0035 0.4532 0.3144 0.051 Uiso calc R 1 1 . .
    C C13 0.7955(10) 0.4106(9) 0.1330(7) 0.045(3) Uani d . 1 1 . .
    H H13A 0.7669 0.4244 0.0644 0.054 Uiso calc R 1 1 . .
    H H13B 0.7766 0.4699 0.1706 0.054 Uiso calc R 1 1 . .
    C C14 0.9018(10) 0.1666(8) 0.6051(6) 0.035(2) Uani d . 1 1 . .
    C C15 0.9956(10) 0.2149(8) 0.7112(6) 0.036(2) Uani d . 1 1 . .
    C C16 0.9466(11) 0.2552(8) 0.7784(7) 0.043(2) Uani d . 1 1 . .
    C C17 1.0282(12) 0.2959(9) 0.8753(6) 0.047(3) Uani d . 1 1 . .
    H H17 0.9900 0.3211 0.9202 0.056 Uiso calc R 1 1 . .
    C C18 1.1686(12) 0.2967(10) 0.9008(6) 0.050(3) Uani d . 1 1 . .
    C C19 1.2280(12) 0.2644(9) 0.8356(7) 0.052(3) Uani d . 1 1 . .
    H H19 1.3248 0.2691 0.8550 0.062 Uiso calc R 1 1 . .
    C C20 1.1427(10) 0.2248(8) 0.7411(7) 0.040(2) Uani d . 1 1 . .
    H H20 1.1826 0.2039 0.6955 0.048 Uiso calc R 1 1 . .
    C C21 0.7561(10) 0.0805(8) 0.5970(7) 0.043(2) Uani d . 1 1 . .
    H H21A 0.7120 0.1149 0.6367 0.052 Uiso calc R 1 1 . .
    H H21B 0.6944 0.0683 0.5292 0.052 Uiso calc R 1 1 . .
    C C22 0.7170(11) -0.1387(9) 0.5789(7) 0.045(3) Uani d . 1 1 . .
    H H22 0.6653 -0.1546 0.5122 0.054 Uiso calc R 1 1 . .
    C C23 0.8252(11) -0.1510(9) 0.7257(7) 0.046(3) Uani d . 1 1 . .
    H H23 0.8644 -0.1822 0.7827 0.056 Uiso calc R 1 1 . .
    C C24 1.0684(10) 0.3188(8) 0.4666(6) 0.038(2) Uani d . 1 1 . .
    H H24 1.0314 0.2539 0.4187 0.046 Uiso calc R 1 1 . .
    C C25 1.1980(11) 0.4760(8) 0.5568(6) 0.038(2) Uani d . 1 1 . .
    H H25 1.2742 0.5445 0.5829 0.045 Uiso calc R 1 1 . .
    C C26 0.8744(10) 0.2674(8) 0.5427(7) 0.038(2) Uani d . 1 1 . .
    H H26A 0.8054 0.2338 0.4787 0.046 Uiso calc R 1 1 . .
    H H26B 0.8341 0.3160 0.5745 0.046 Uiso calc R 1 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 0.0408(7) 0.0385(7) 0.0419(7) 0.0027(5) 0.0216(5) -0.0007(5)
    Cl1 0.0473(14) 0.0335(13) 0.0487(13) 0.0027(11) 0.0168(11) 0.0009(10)
    Cl2 0.0528(16) 0.0554(17) 0.0658(17) 0.0127(14) 0.0199(13) 0.0137(13)
    F1 0.126(7) 0.067(5) 0.085(5) 0.039(5) 0.054(5) -0.006(4)
    F2 0.127(7) 0.099(6) 0.043(4) 0.071(5) 0.020(4) 0.013(3)
    F3 0.048(4) 0.095(5) 0.059(4) 0.027(4) 0.019(3) -0.005(3)
    F4 0.073(5) 0.105(6) 0.040(3) 0.023(4) -0.002(3) -0.014(3)
    N1 0.037(4) 0.057(6) 0.040(4) 0.018(4) 0.017(3) 0.006(4)
    N2 0.052(5) 0.038(5) 0.060(5) 0.008(4) 0.030(4) 0.008(4)
    N3 0.031(4) 0.048(5) 0.045(4) 0.010(4) 0.014(3) 0.009(4)
    N4 0.044(5) 0.045(5) 0.037(4) 0.012(4) 0.019(3) 0.009(4)
    N5 0.035(4) 0.034(4) 0.031(4) 0.007(3) 0.012(3) 0.002(3)
    N6 0.035(4) 0.037(4) 0.036(4) 0.009(4) 0.019(3) 0.003(3)
    N7 0.033(4) 0.053(5) 0.039(4) 0.012(4) 0.013(3) 0.005(4)
    N8 0.039(5) 0.091(7) 0.038(4) 0.022(5) 0.021(4) 0.004(4)
    N9 0.031(4) 0.051(5) 0.037(4) 0.010(4) 0.015(3) 0.007(4)
    N10 0.042(5) 0.039(5) 0.042(4) 0.009(4) 0.023(4) 0.011(4)
    N11 0.058(5) 0.025(4) 0.045(4) -0.005(4) 0.008(4) -0.001(3)
    N12 0.043(5) 0.036(5) 0.033(4) 0.005(4) 0.014(3) 0.009(3)
    O1 0.048(4) 0.046(4) 0.036(3) 0.002(3) 0.018(3) -0.002(3)
    O2 0.054(4) 0.043(4) 0.034(3) 0.023(3) 0.015(3) 0.005(3)
    O3 0.112(9) 0.096(8) 0.138(9) 0.039(7) 0.071(7) 0.047(7)
    O4 0.060(5) 0.052(5) 0.051(4) 0.025(4) 0.010(3) -0.002(3)
    C1 0.083(9) 0.036(6) 0.061(7) 0.006(6) 0.031(6) -0.010(5)
    C2 0.080(9) 0.064(8) 0.036(6) 0.018(7) 0.020(5) -0.011(5)
    C3 0.057(7) 0.067(8) 0.045(6) 0.023(6) 0.017(5) 0.011(5)
    C4 0.038(5) 0.040(5) 0.035(5) 0.011(4) 0.015(4) 0.007(4)
    C5 0.061(7) 0.040(6) 0.040(5) 0.007(5) 0.020(5) -0.005(4)
    C6 0.076(8) 0.035(6) 0.067(7) 0.019(6) 0.024(6) 0.002(5)
    C7 0.035(5) 0.039(5) 0.038(5) 0.009(4) 0.013(4) 0.002(4)
    C8 0.046(6) 0.047(6) 0.039(5) 0.007(5) 0.020(4) -0.009(4)
    C9 0.035(5) 0.043(6) 0.053(6) 0.014(5) 0.014(4) 0.005(5)
    C10 0.050(6) 0.031(5) 0.053(6) 0.007(5) 0.020(5) -0.002(4)
    C11 0.037(6) 0.083(8) 0.036(5) 0.020(6) 0.020(4) 0.010(5)
    C12 0.051(6) 0.036(5) 0.040(5) 0.009(5) 0.017(4) 0.001(4)
    C13 0.041(6) 0.049(6) 0.056(6) 0.023(5) 0.020(5) 0.015(5)
    C14 0.042(5) 0.036(5) 0.037(5) 0.015(4) 0.023(4) 0.008(4)
    C15 0.048(6) 0.031(5) 0.034(5) 0.010(4) 0.021(4) 0.011(4)
    C16 0.047(6) 0.032(5) 0.050(6) 0.006(5) 0.022(5) 0.008(4)
    C17 0.057(7) 0.057(7) 0.030(5) 0.019(5) 0.018(4) 0.001(4)
    C18 0.063(7) 0.058(7) 0.023(5) 0.019(6) 0.005(5) 0.006(4)
    C19 0.044(6) 0.049(6) 0.051(6) 0.003(5) 0.009(5) -0.001(5)
    C20 0.035(5) 0.044(6) 0.044(5) 0.011(5) 0.018(4) 0.004(4)
    C21 0.039(5) 0.047(6) 0.040(5) 0.006(5) 0.014(4) 0.010(4)
    C22 0.048(6) 0.046(6) 0.034(5) 0.001(5) 0.016(4) -0.004(4)
    C23 0.053(6) 0.038(6) 0.040(5) 0.001(5) 0.014(5) 0.001(4)
    C24 0.041(5) 0.037(5) 0.037(5) 0.002(4) 0.021(4) 0.006(4)
    C25 0.046(6) 0.025(5) 0.039(5) 0.005(4) 0.015(4) -0.002(4)
    C26 0.045(6) 0.035(5) 0.042(5) 0.016(5) 0.020(4) 0.010(4)
_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 N3 1_655 2.127(8) ?
    Zn1 N4 . 2.144(8) ?
    Zn1 N10 2_756 2.192(8) ?
    Zn1 N7 . 2.197(7) ?
    Zn1 Cl1 . 2.418(3) ?
    Zn1 Cl1 2_866 2.732(3) ?
    F1 C1 . 1.380(13) ?
    F2 C3 . 1.349(12) ?
    F3 C16 . 1.345(12) ?
    F4 C18 . 1.368(11) ?
    N1 C9 . 1.317(12) ?
    N1 N2 . 1.351(11) ?
    N1 C8 . 1.500(12) ?
    N2 C10 . 1.297(13) ?
    N3 C9 . 1.312(13) ?
    N3 C10 . 1.366(12) ?
    N4 C24 . 1.317(12) ?
    N4 C25 . 1.354(12) ?
    N5 C24 . 1.323(12) ?
    N5 N6 . 1.375(10) ?
    N5 C26 . 1.446(12) ?
    N6 C25 . 1.317(12) ?
    N7 C12 . 1.342(13) ?
    N7 C11 . 1.376(12) ?
    N8 C11 . 1.314(12) ?
    N8 N9 . 1.356(11) ?
    N9 C12 . 1.327(11) ?
    N9 C13 . 1.452(12) ?
    N10 C22 . 1.343(12) ?
    N10 C23 . 1.367(12) ?
    N11 C23 . 1.262(12) ?
    N11 N12 . 1.350(10) ?
    N12 C22 . 1.306(12) ?
    N12 C21 . 1.462(11) ?
    O1 C7 . 1.415(10) ?
    O1 H1 . 0.8200 ?
    O2 C14 . 1.415(11) ?
    O2 H2 . 0.8200 ?
    O3 H3A . 0.8499 ?
    O3 H3B . 0.8500 ?
    O4 H4A . 0.8500 ?
    O4 H4B . 0.8500 ?
    C1 C2 . 1.331(16) ?
    C1 C6 . 1.353(15) ?
    C2 C3 . 1.374(15) ?
    C2 H2A . 0.9300 ?
    C3 C4 . 1.402(13) ?
    C4 C5 . 1.387(13) ?
    C4 C7 . 1.487(13) ?
    C5 C6 . 1.367(15) ?
    C5 H5 . 0.9300 ?
    C6 H6 . 0.9300 ?
    C7 C8 . 1.521(13) ?
    C7 C13 . 1.554(13) ?
    C8 H8A . 0.9700 ?
    C8 H8B . 0.9700 ?
    C9 H9 . 0.9300 ?
    C10 H10 . 0.9300 ?
    C11 H11 . 0.9300 ?
    C12 H12 . 0.9300 ?
    C13 H13A . 0.9700 ?
    C13 H13B . 0.9700 ?
    C14 C21 . 1.524(13) ?
    C14 C15 . 1.533(12) ?
    C14 C26 . 1.542(11) ?
    C15 C16 . 1.346(14) ?
    C15 C20 . 1.406(13) ?
    C16 C17 . 1.384(13) ?
    C17 C18 . 1.369(15) ?
    C17 H17 . 0.9300 ?
    C18 C19 . 1.359(16) ?
    C19 C20 . 1.363(13) ?
    C19 H19 . 0.9300 ?
    C20 H20 . 0.9300 ?
    C21 H21A . 0.9700 ?
    C21 H21B . 0.9700 ?
    C22 H22 . 0.9300 ?
    C23 H23 . 0.9300 ?
    C24 H24 . 0.9300 ?
    C25 H25 . 0.9300 ?
    C26 H26A . 0.9700 ?
    C26 H26B . 0.9700 ?
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
    N3 Zn1 N4 1_655 . 175.2(3) ?
    N3 Zn1 N10 1_655 2_756 88.7(3) ?
    N4 Zn1 N10 . 2_756 88.0(3) ?
    N3 Zn1 N7 1_655 . 86.0(3) ?
    N4 Zn1 N7 . . 90.5(3) ?
    N10 Zn1 N7 2_756 . 91.2(3) ?
    N3 Zn1 Cl1 1_655 . 93.0(2) ?
    N4 Zn1 Cl1 . . 90.9(2) ?
    N10 Zn1 Cl1 2_756 . 168.89(19) ?
    N7 Zn1 Cl1 . . 99.8(2) ?
    N3 Zn1 Cl1 1_655 2_866 89.1(2) ?
    N4 Zn1 Cl1 . 2_866 94.2(2) ?
    N10 Zn1 Cl1 2_756 2_866 86.6(2) ?
    N7 Zn1 Cl1 . 2_866 174.7(2) ?
    Cl1 Zn1 Cl1 . 2_866 82.44(8) ?
    Zn1 Cl1 Zn1 . 2_866 97.56(8) ?
    C9 N1 N2 . . 111.4(9) ?
    C9 N1 C8 . . 126.6(9) ?
    N2 N1 C8 . . 122.0(8) ?
    C10 N2 N1 . . 101.5(8) ?
    C9 N3 C10 . . 102.6(8) ?
    C9 N3 Zn1 . 1_455 127.0(7) ?
    C10 N3 Zn1 . 1_455 127.3(7) ?
    C24 N4 C25 . . 103.4(8) ?
    C24 N4 Zn1 . . 125.4(7) ?
    C25 N4 Zn1 . . 131.1(7) ?
    C24 N5 N6 . . 110.1(7) ?
    C24 N5 C26 . . 127.4(8) ?
    N6 N5 C26 . . 122.4(8) ?
    C25 N6 N5 . . 101.7(7) ?
    C12 N7 C11 . . 102.9(8) ?
    C12 N7 Zn1 . . 126.3(6) ?
    C11 N7 Zn1 . . 128.3(7) ?
    C11 N8 N9 . . 102.4(8) ?
    C12 N9 N8 . . 111.5(8) ?
    C12 N9 C13 . . 126.0(9) ?
    N8 N9 C13 . . 122.1(7) ?
    C22 N10 C23 . . 101.2(8) ?
    C22 N10 Zn1 . 2_756 128.2(7) ?
    C23 N10 Zn1 . 2_756 129.6(6) ?
    C23 N11 N12 . . 103.6(7) ?
    C22 N12 N11 . . 110.1(7) ?
    C22 N12 C21 . . 129.4(8) ?
    N11 N12 C21 . . 120.5(8) ?
    C7 O1 H1 . . 109.5 ?
    C14 O2 H2 . . 109.5 ?
    H3A O3 H3B . . 108.7 ?
    H4A O4 H4B . . 119.4 ?
    C2 C1 C6 . . 123.2(12) ?
    C2 C1 F1 . . 118.7(10) ?
    C6 C1 F1 . . 118.0(11) ?
    C1 C2 C3 . . 117.2(10) ?
    C1 C2 H2A . . 121.4 ?
    C3 C2 H2A . . 121.4 ?
    F2 C3 C2 . . 118.5(9) ?
    F2 C3 C4 . . 117.7(10) ?
    C2 C3 C4 . . 123.8(9) ?
    C5 C4 C3 . . 114.2(10) ?
    C5 C4 C7 . . 121.1(8) ?
    C3 C4 C7 . . 124.7(8) ?
    C6 C5 C4 . . 122.7(9) ?
    C6 C5 H5 . . 118.6 ?
    C4 C5 H5 . . 118.6 ?
    C1 C6 C5 . . 118.6(10) ?
    C1 C6 H6 . . 120.7 ?
    C5 C6 H6 . . 120.7 ?
    O1 C7 C4 . . 112.2(7) ?
    O1 C7 C8 . . 109.6(8) ?
    C4 C7 C8 . . 110.1(8) ?
    O1 C7 C13 . . 104.5(7) ?
    C4 C7 C13 . . 111.2(8) ?
    C8 C7 C13 . . 109.0(7) ?
    N1 C8 C7 . . 111.8(8) ?
    N1 C8 H8A . . 109.3 ?
    C7 C8 H8A . . 109.3 ?
    N1 C8 H8B . . 109.3 ?
    C7 C8 H8B . . 109.3 ?
    H8A C8 H8B . . 107.9 ?
    N3 C9 N1 . . 109.5(9) ?
    N3 C9 H9 . . 125.3 ?
    N1 C9 H9 . . 125.3 ?
    N2 C10 N3 . . 115.1(9) ?
    N2 C10 H10 . . 122.5 ?
    N3 C10 H10 . . 122.5 ?
    N8 C11 N7 . . 114.2(10) ?
    N8 C11 H11 . . 122.9 ?
    N7 C11 H11 . . 122.9 ?
    N9 C12 N7 . . 108.9(9) ?
    N9 C12 H12 . . 125.6 ?
    N7 C12 H12 . . 125.6 ?
    N9 C13 C7 . . 110.6(7) ?
    N9 C13 H13A . . 109.5 ?
    C7 C13 H13A . . 109.5 ?
    N9 C13 H13B . . 109.5 ?
    C7 C13 H13B . . 109.5 ?
    H13A C13 H13B . . 108.1 ?
    O2 C14 C21 . . 109.9(8) ?
    O2 C14 C15 . . 106.4(7) ?
    C21 C14 C15 . . 113.6(7) ?
    O2 C14 C26 . . 107.9(7) ?
    C21 C14 C26 . . 107.4(7) ?
    C15 C14 C26 . . 111.5(8) ?
    C16 C15 C20 . . 116.5(9) ?
    C16 C15 C14 . . 123.5(9) ?
    C20 C15 C14 . . 119.9(9) ?
    C15 C16 F3 . . 120.6(9) ?
    C15 C16 C17 . . 124.4(10) ?
    F3 C16 C17 . . 115.0(10) ?
    C18 C17 C16 . . 115.8(10) ?
    C18 C17 H17 . . 122.1 ?
    C16 C17 H17 . . 122.1 ?
    C19 C18 C17 . . 123.1(9) ?
    C19 C18 F4 . . 118.8(10) ?
    C17 C18 F4 . . 118.0(10) ?
    C18 C19 C20 . . 118.6(10) ?
    C18 C19 H19 . . 120.7 ?
    C20 C19 H19 . . 120.7 ?
    C19 C20 C15 . . 121.3(10) ?
    C19 C20 H20 . . 119.4 ?
    C15 C20 H20 . . 119.4 ?
    N12 C21 C14 . . 112.1(8) ?
    N12 C21 H21A . . 109.2 ?
    C14 C21 H21A . . 109.2 ?
    N12 C21 H21B . . 109.2 ?
    C14 C21 H21B . . 109.2 ?
    H21A C21 H21B . . 107.9 ?
    N12 C22 N10 . . 109.7(8) ?
    N12 C22 H22 . . 125.1 ?
    N10 C22 H22 . . 125.1 ?
    N11 C23 N10 . . 115.4(8) ?
    N11 C23 H23 . . 122.3 ?
    N10 C23 H23 . . 122.3 ?
    N4 C24 N5 . . 110.2(9) ?
    N4 C24 H24 . . 124.9 ?
    N5 C24 H24 . . 124.9 ?
    N6 C25 N4 . . 114.7(8) ?
    N6 C25 H25 . . 122.6 ?
    N4 C25 H25 . . 122.6 ?
    N5 C26 C14 . . 110.9(7) ?
    N5 C26 H26A . . 109.5 ?
    C14 C26 H26A . . 109.5 ?
    N5 C26 H26B . . 109.5 ?
    C14 C26 H26B . . 109.5 ?
    H26A C26 H26B . . 108.1 ?
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
    O1 H1 Cl2 2_666 0.82 2.29 3.103(7) 172
    O2 H2 O4 2_666 0.82 1.87 2.653(9) 160
    O3 H3A Cl2 2_676 0.85 2.32 3.163(11) 170
    O3 H3B Cl1 1_455 0.85 2.38 3.221(10) 170
    O4 H4A O2 1_465 0.85 2.24 2.784(9) 122
    O4 H4B Cl2 . 0.85 2.29 3.101(8) 160