##############################################################################
#                                                                            #
# 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_global
_audit_creation_method     'form.cif (version 2.0)'
_journal_data_validation_number     ?
_journal_date_recd_electronic     2012-06-03
_journal_date_accepted     2012-06-07
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2012
_journal_volume     68
_journal_issue      7
_journal_page_first     m936
_journal_page_last     m937
_journal_paper_category     QM
_journal_paper_doi     10.1107/S1600536812025986
_journal_coeditor_code     SU2451
_publ_contact_author_name     'Prof. Tahir, Muhammad Nawaz '
_publ_contact_author_address
;
Department of Physics
University of Sargodha
Punjab, Pakistan
;
_publ_contact_author_email     'dmntahir_uos@yahoo.com, zsrkk@yahoo.com'
_publ_contact_author_fax     ?
_publ_contact_author_phone     ?
_publ_section_title
;\
Aqua{4,4',6,6'-tetrachloro-2,2'-[(2,2-dimethylpropane-1,3-\
diyl)bis(nitrilomethanylylidene)]diphenolato}zinc
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Kargar, Hadi' .
;
Department of Chemistry,
Payame Noor University,
PO BOX 19395-3697 Tehran,
I. R. IRAN
;
    'Kia, Reza'
; Present address: Structural Dynamics of (Bio)Chemical Systems
Max Planck Institute for Biophysical Chemistry
Am Fassberg 11, 37077 Goettingen
Germany.
;
;
      Department of Chemistry,
      Science and Research Branch,
      Islamic Azad University,
      Tehran,
      Iran
;
    'Abbasian, Saeideh' .
;
Department of Chemistry,
Payame Noor University,
PO BOX 19395-3697 Tehran,
I. R. IRAN
;
    'Tahir, Muhammad Nawaz' .
;
Department of Physics
University of Sargodha
Punjab, Pakistan
;
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
Aqua{4,4',6,6'-tetrachloro-2,2'-[(2,2-dimethylpropane-1,3-
diyl)bis(nitrilomethanylylidene)]diphenolato}zinc
;
_chemical_name_common
;
;
_chemical_formula_moiety     'C19 H18 Cl4 N2 O3 Zn'
_chemical_formula_sum     'C19 H18 Cl4 N2 O3 Zn'
_chemical_formula_iupac     '[Zn (C19 H16 Cl4 N2 O2) (H2 O)]'
_chemical_formula_weight     529.52
_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     11.2812(7)
_cell_length_b     22.5897(15)
_cell_length_c     17.6777(12)
_cell_angle_alpha     90.00
_cell_angle_beta     107.159(3)
_cell_angle_gamma     90.00
_cell_volume     4304.4(5)
_cell_formula_units_Z     8
_cell_measurement_reflns_used     3535
_cell_measurement_theta_min     2.50
_cell_measurement_theta_max     27.52
_cell_measurement_temperature     291(2)
_exptl_crystal_description     block
_exptl_crystal_colour     'light-green'
_exptl_crystal_size_max     0.35
_exptl_crystal_size_mid     0.20
_exptl_crystal_size_min     0.18
_exptl_crystal_density_diffrn     1.634
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     2144
_exptl_absorpt_coefficient_mu     1.661
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(<i>SADABS</i>; Bruker, 2005)'
_exptl_absorpt_correction_T_min     0.5940
_exptl_absorpt_correction_T_max     0.7542
_exptl_special_details     ?
_diffrn_ambient_temperature     291(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 diffractometer
;
_diffrn_measurement_method     '\f and \w scans'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     40205
_diffrn_reflns_av_R_equivalents     0.0526
_diffrn_reflns_av_sigmaI/netI     0.0660
_diffrn_reflns_theta_min     1.80
_diffrn_reflns_theta_max     28.00
_diffrn_reflns_theta_full     28.00
_diffrn_measured_fraction_theta_max     0.994
_diffrn_measured_fraction_theta_full     0.994
_diffrn_reflns_limit_h_min     -14
_diffrn_reflns_limit_h_max     14
_diffrn_reflns_limit_k_min     -27
_diffrn_reflns_limit_k_max     29
_diffrn_reflns_limit_l_min     -13
_diffrn_reflns_limit_l_max     23
_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     10321
_reflns_number_gt     6266
_reflns_threshold_expression     I>2\s(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0989
_refine_ls_R_factor_gt     0.0467
_refine_ls_wR_factor_gt     0.0791
_refine_ls_wR_factor_ref     0.0940
_refine_ls_goodness_of_fit_ref     1.000
_refine_ls_restrained_S_all     1.000
_refine_ls_number_reflns     10321
_refine_ls_number_parameters     525
_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^)+(0.0289P)^2^+2.1802P] 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     0.001
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.540
_refine_diff_density_min     -0.554
_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'
    'Zn' 'Zn' 0.2839 1.4301
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'APEX2 (Bruker, 2005)'
_computing_cell_refinement     'SAINT (Bruker, 2005)'
_computing_data_reduction     'SAINT (Bruker, 2005)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics     'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
                             'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)'
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
    C C1 0.1705(3) 0.87606(14) 0.92060(17) 0.0355(7) Uani d . 1 1 . .
    C C2 0.0832(3) 0.92301(15) 0.90671(18) 0.0437(8) Uani d . 1 1 . .
    C C3 0.1138(3) 0.97980(16) 0.93028(19) 0.0537(10) Uani d . 1 1 . .
    H H3 0.0532 1.0091 0.9192 0.064 Uiso calc R 1 1 . .
    C C4 0.2353(4) 0.99363(14) 0.97075(19) 0.0506(9) Uani d . 1 1 . .
    C C5 0.3224(3) 0.95054(15) 0.98837(19) 0.0480(9) Uani d . 1 1 . .
    H H5 0.4034 0.9601 1.0170 0.058 Uiso calc R 1 1 . .
    C C6 0.2935(3) 0.89209(14) 0.96451(17) 0.0372(8) Uani d . 1 1 . .
    C C7 0.3924(3) 0.84976(15) 0.99221(17) 0.0391(8) Uani d . 1 1 . .
    H H7 0.4661 0.8643 1.0263 0.047 Uiso calc R 1 1 . .
    C C8 0.4941(3) 0.75817(14) 1.02127(18) 0.0415(8) Uani d . 1 1 . .
    H H8A 0.4612 0.7280 1.0485 0.050 Uiso calc R 1 1 . .
    H H8B 0.5496 0.7828 1.0613 0.050 Uiso calc R 1 1 . .
    C C9 0.5697(3) 0.72769(14) 0.97352(18) 0.0382(8) Uani d . 1 1 . .
    C C10 0.6560(3) 0.77180(17) 0.9508(2) 0.0583(10) Uani d . 1 1 . .
    H H10A 0.7135 0.7875 0.9980 0.087 Uiso calc R 1 1 . .
    H H10B 0.6078 0.8035 0.9207 0.087 Uiso calc R 1 1 . .
    H H10C 0.7008 0.7521 0.9196 0.087 Uiso calc R 1 1 . .
    C C11 0.6452(3) 0.67965(16) 1.0274(2) 0.0540(10) Uani d . 1 1 . .
    H H11A 0.6891 0.6967 1.0777 0.081 Uiso calc R 1 1 . .
    H H11B 0.7034 0.6628 1.0034 0.081 Uiso calc R 1 1 . .
    H H11C 0.5904 0.6493 1.0352 0.081 Uiso calc R 1 1 . .
    C C12 0.4866(3) 0.69988(15) 0.89747(18) 0.0406(8) Uani d . 1 1 . .
    H H12A 0.4726 0.7285 0.8548 0.049 Uiso calc R 1 1 . .
    H H12B 0.5289 0.6661 0.8835 0.049 Uiso calc R 1 1 . .
    C C13 0.3407(3) 0.62610(15) 0.90478(18) 0.0404(8) Uani d . 1 1 . .
    H H13 0.4012 0.5992 0.9013 0.048 Uiso calc R 1 1 . .
    C C14 0.2239(3) 0.60225(14) 0.90957(17) 0.0373(8) Uani d . 1 1 . .
    C C15 0.2108(3) 0.54062(15) 0.90541(18) 0.0446(8) Uani d . 1 1 . .
    H H15 0.2760 0.5174 0.9002 0.054 Uiso calc R 1 1 . .
    C C16 0.1047(3) 0.51410(14) 0.90886(19) 0.0454(9) Uani d . 1 1 . .
    C C17 0.0072(3) 0.54684(15) 0.91738(18) 0.0446(8) Uani d . 1 1 . .
    H H17 -0.0652 0.5285 0.9201 0.053 Uiso calc R 1 1 . .
    C C18 0.0189(3) 0.60743(14) 0.92176(17) 0.0366(7) Uani d . 1 1 . .
    C C19 0.1247(3) 0.63827(14) 0.91680(16) 0.0336(7) Uani d . 1 1 . .
    C C20 1.0088(3) 0.61283(14) 0.70433(17) 0.0372(8) Uani d . 1 1 . .
    C C21 1.1082(3) 0.57707(16) 0.69715(19) 0.0466(9) Uani d . 1 1 . .
    C C22 1.1025(4) 0.51679(16) 0.6906(2) 0.0546(10) Uani d . 1 1 . .
    H H22 1.1699 0.4954 0.6851 0.065 Uiso calc R 1 1 . .
    C C23 0.9963(4) 0.48839(15) 0.6923(2) 0.0570(11) Uani d . 1 1 . .
    C C24 0.8978(3) 0.51962(16) 0.70139(19) 0.0526(10) Uani d . 1 1 . .
    H H24 0.8270 0.4995 0.7036 0.063 Uiso calc R 1 1 . .
    C C25 0.9019(3) 0.58158(14) 0.70739(18) 0.0417(8) Uani d . 1 1 . .
    C C26 0.7934(3) 0.61027(16) 0.71670(18) 0.0446(9) Uani d . 1 1 . .
    H H26 0.7299 0.5859 0.7219 0.054 Uiso calc R 1 1 . .
    C C27 0.6590(3) 0.68856(16) 0.72515(19) 0.0454(9) Uani d . 1 1 . .
    H H27A 0.6754 0.7213 0.7624 0.055 Uiso calc R 1 1 . .
    H H27B 0.6174 0.6577 0.7459 0.055 Uiso calc R 1 1 . .
    C C28 0.5728(3) 0.70994(16) 0.6448(2) 0.0475(9) Uani d . 1 1 . .
    C C29 0.4962(4) 0.65769(18) 0.6003(2) 0.0755(13) Uani d . 1 1 . .
    H H29A 0.4435 0.6430 0.6299 0.113 Uiso calc R 1 1 . .
    H H29B 0.5510 0.6268 0.5942 0.113 Uiso calc R 1 1 . .
    H H29C 0.4462 0.6706 0.5491 0.113 Uiso calc R 1 1 . .
    C C30 0.4885(4) 0.7576(2) 0.6605(2) 0.0791(14) Uani d . 1 1 . .
    H H30A 0.4322 0.7706 0.6112 0.119 Uiso calc R 1 1 . .
    H H30B 0.5377 0.7905 0.6865 0.119 Uiso calc R 1 1 . .
    H H30C 0.4423 0.7420 0.6937 0.119 Uiso calc R 1 1 . .
    C C31 0.6459(3) 0.73261(15) 0.59062(18) 0.0421(8) Uani d . 1 1 . .
    H H31A 0.6770 0.6989 0.5683 0.051 Uiso calc R 1 1 . .
    H H31B 0.5899 0.7542 0.5472 0.051 Uiso calc R 1 1 . .
    C C32 0.7426(3) 0.82606(15) 0.61298(17) 0.0375(8) Uani d . 1 1 . .
    H H32 0.6662 0.8394 0.5811 0.045 Uiso calc R 1 1 . .
    C C33 0.8389(3) 0.86968(13) 0.63842(17) 0.0356(7) Uani d . 1 1 . .
    C C34 0.8040(3) 0.92845(15) 0.6206(2) 0.0477(9) Uani d . 1 1 . .
    H H34A 0.7213 0.9374 0.5953 0.057 Uiso calc R 1 1 . .
    C C35 0.8887(3) 0.97289(15) 0.6396(2) 0.0542(10) Uani d . 1 1 . .
    C C36 1.0125(3) 0.96035(15) 0.6740(2) 0.0476(9) Uani d . 1 1 . .
    H H36 1.0707 0.9908 0.6861 0.057 Uiso calc R 1 1 . .
    C C37 1.0490(3) 0.90312(14) 0.69004(18) 0.0378(8) Uani d . 1 1 . .
    C C38 0.9654(3) 0.85496(14) 0.67545(16) 0.0318(7) Uani d . 1 1 . .
    Cl Cl1 -0.06983(8) 0.90631(4) 0.85779(6) 0.0657(3) Uani d . 1 1 . .
    Cl Cl2 0.27402(11) 1.06605(4) 1.00096(6) 0.0797(4) Uani d . 1 1 . .
    Cl Cl3 0.08933(11) 0.43764(4) 0.90066(6) 0.0712(3) Uani d . 1 1 . .
    Cl Cl4 -0.10329(8) 0.64954(4) 0.93279(5) 0.0506(2) Uani d . 1 1 . .
    Cl Cl5 1.24528(9) 0.61189(5) 0.69905(6) 0.0663(3) Uani d . 1 1 . .
    Cl Cl6 0.98712(11) 0.41141(4) 0.68558(7) 0.0866(4) Uani d . 1 1 . .
    Cl Cl7 0.84276(11) 1.04590(5) 0.61807(9) 0.0951(4) Uani d . 1 1 . .
    Cl Cl8 1.20501(7) 0.88856(4) 0.73122(5) 0.0536(2) Uani d . 1 1 . .
    N N1 0.3909(2) 0.79496(12) 0.97557(14) 0.0346(6) Uani d . 1 1 . .
    N N2 0.3672(2) 0.68069(12) 0.90498(14) 0.0354(6) Uani d . 1 1 . .
    N N3 0.7758(2) 0.66583(12) 0.71855(14) 0.0378(6) Uani d . 1 1 . .
    N N4 0.7508(2) 0.77119(12) 0.62946(14) 0.0347(6) Uani d . 1 1 . .
    O O1 0.13710(18) 0.82302(9) 0.89589(12) 0.0412(5) Uani d . 1 1 . .
    O O2 0.12543(18) 0.69585(9) 0.91997(12) 0.0376(5) Uani d . 1 1 . .
    O O3 1.02176(19) 0.67011(9) 0.70831(12) 0.0410(5) Uani d . 1 1 . .
    O O4 1.00460(17) 0.80174(9) 0.69400(12) 0.0370(5) Uani d . 1 1 . .
    O O1W 0.21606(18) 0.74985(9) 0.77822(11) 0.0392(5) Uani d . 1 1 . .
    H H1W1 0.1832 0.7147 0.7622 0.059 Uiso d R 1 1 . .
    H H2W1 0.1602 0.7775 0.7558 0.059 Uiso d R 1 1 . .
    O O2W 0.92427(18) 0.76063(9) 0.82454(11) 0.0394(5) Uani d . 1 1 . .
    H H1W2 0.9594 0.7313 0.8563 0.059 Uiso d R 1 1 . .
    H H2W2 0.9672 0.7942 0.8352 0.059 Uiso d R 1 1 . .
    Zn Zn1 0.24468(3) 0.751893(16) 0.89909(2) 0.03454(10) Uani d . 1 1 . .
    Zn Zn2 0.90046(3) 0.732396(16) 0.71064(2) 0.03484(10) Uani d . 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
    C1 0.0374(18) 0.036(2) 0.0333(16) 0.0063(15) 0.0103(14) -0.0003(14)
    C2 0.0412(19) 0.044(2) 0.0424(19) 0.0104(16) 0.0074(15) -0.0026(15)
    C3 0.065(3) 0.043(2) 0.049(2) 0.0189(19) 0.0093(19) -0.0014(17)
    C4 0.073(3) 0.030(2) 0.043(2) 0.0067(19) 0.0067(18) -0.0041(15)
    C5 0.053(2) 0.046(2) 0.043(2) -0.0013(18) 0.0105(17) -0.0055(16)
    C6 0.0409(18) 0.0335(19) 0.0378(17) 0.0029(15) 0.0126(14) -0.0043(14)
    C7 0.0312(17) 0.044(2) 0.0388(18) -0.0023(15) 0.0052(14) -0.0047(15)
    C8 0.0326(17) 0.047(2) 0.0402(18) 0.0097(15) 0.0033(14) -0.0001(15)
    C9 0.0288(16) 0.040(2) 0.0440(18) 0.0043(15) 0.0084(14) 0.0035(15)
    C10 0.045(2) 0.058(3) 0.072(3) -0.0053(19) 0.018(2) 0.005(2)
    C11 0.040(2) 0.061(3) 0.059(2) 0.0173(18) 0.0116(18) 0.0098(18)
    C12 0.0349(18) 0.044(2) 0.0471(19) 0.0047(15) 0.0181(15) 0.0007(15)
    C13 0.0391(19) 0.040(2) 0.0436(19) 0.0139(16) 0.0147(15) 0.0021(15)
    C14 0.0411(19) 0.037(2) 0.0355(17) 0.0069(15) 0.0133(14) 0.0013(14)
    C15 0.056(2) 0.039(2) 0.0437(19) 0.0082(18) 0.0229(17) 0.0009(15)
    C16 0.066(2) 0.031(2) 0.043(2) 0.0006(18) 0.0229(18) 0.0007(15)
    C17 0.050(2) 0.044(2) 0.0422(19) -0.0065(18) 0.0185(17) 0.0040(16)
    C18 0.0389(18) 0.037(2) 0.0357(17) -0.0004(15) 0.0140(14) 0.0037(14)
    C19 0.0384(18) 0.035(2) 0.0268(15) -0.0007(15) 0.0079(13) 0.0023(13)
    C20 0.0426(19) 0.033(2) 0.0313(16) 0.0001(16) 0.0034(14) -0.0013(13)
    C21 0.051(2) 0.046(2) 0.0382(19) 0.0040(18) 0.0054(16) -0.0027(15)
    C22 0.056(2) 0.043(2) 0.051(2) 0.0109(19) -0.0056(18) -0.0063(17)
    C23 0.071(3) 0.031(2) 0.050(2) 0.005(2) -0.0106(19) -0.0007(16)
    C24 0.055(2) 0.040(2) 0.051(2) -0.0087(19) -0.0022(18) 0.0010(17)
    C25 0.045(2) 0.032(2) 0.0402(18) -0.0013(16) 0.0014(15) 0.0018(14)
    C26 0.043(2) 0.047(2) 0.0417(19) -0.0123(17) 0.0088(16) 0.0069(16)
    C27 0.0412(19) 0.052(2) 0.048(2) -0.0075(17) 0.0199(16) 0.0026(16)
    C28 0.0308(18) 0.059(2) 0.051(2) -0.0081(17) 0.0102(16) 0.0018(17)
    C29 0.053(2) 0.090(3) 0.076(3) -0.040(2) 0.007(2) 0.003(2)
    C30 0.052(3) 0.103(4) 0.084(3) 0.020(3) 0.024(2) 0.016(3)
    C31 0.0327(17) 0.049(2) 0.0382(17) -0.0117(15) -0.0002(14) 0.0036(15)
    C32 0.0287(17) 0.045(2) 0.0330(17) 0.0011(15) 0.0004(13) 0.0071(14)
    C33 0.0343(17) 0.0305(19) 0.0387(17) -0.0021(14) 0.0055(14) 0.0041(14)
    C34 0.041(2) 0.040(2) 0.059(2) 0.0050(17) 0.0104(17) 0.0098(17)
    C35 0.053(2) 0.030(2) 0.080(3) 0.0038(18) 0.021(2) 0.0100(18)
    C36 0.048(2) 0.033(2) 0.065(2) -0.0106(17) 0.0201(18) 0.0017(17)
    C37 0.0333(17) 0.035(2) 0.0446(19) -0.0057(15) 0.0107(14) 0.0025(14)
    C38 0.0348(17) 0.0320(19) 0.0283(15) -0.0028(14) 0.0088(13) 0.0024(13)
    Cl1 0.0421(5) 0.0607(7) 0.0841(7) 0.0169(5) 0.0028(5) -0.0093(5)
    Cl2 0.1053(9) 0.0366(6) 0.0784(7) 0.0052(6) -0.0020(6) -0.0121(5)
    Cl3 0.1106(9) 0.0335(6) 0.0812(7) -0.0052(5) 0.0462(7) -0.0003(5)
    Cl4 0.0425(5) 0.0487(6) 0.0673(6) 0.0013(4) 0.0263(4) 0.0076(4)
    Cl5 0.0520(6) 0.0665(7) 0.0836(7) 0.0029(5) 0.0250(5) -0.0117(5)
    Cl6 0.0946(8) 0.0346(6) 0.0963(8) 0.0055(5) -0.0249(6) -0.0073(5)
    Cl7 0.0756(8) 0.0339(6) 0.1689(13) 0.0078(5) 0.0255(8) 0.0200(7)
    Cl8 0.0348(4) 0.0470(6) 0.0724(6) -0.0119(4) 0.0056(4) 0.0018(4)
    N1 0.0289(14) 0.0362(17) 0.0358(14) 0.0042(12) 0.0052(11) -0.0002(12)
    N2 0.0303(14) 0.0371(17) 0.0380(14) 0.0051(12) 0.0089(11) -0.0009(12)
    N3 0.0364(15) 0.0377(18) 0.0385(15) -0.0051(13) 0.0098(12) 0.0044(12)
    N4 0.0294(14) 0.0387(17) 0.0319(13) -0.0072(12) 0.0027(11) 0.0028(12)
    O1 0.0320(12) 0.0340(13) 0.0526(13) 0.0054(10) 0.0047(10) -0.0073(10)
    O2 0.0340(12) 0.0317(13) 0.0494(13) 0.0011(10) 0.0156(10) -0.0016(10)
    O3 0.0379(12) 0.0333(14) 0.0517(13) -0.0013(10) 0.0130(11) 0.0013(10)
    O4 0.0297(11) 0.0312(13) 0.0458(12) -0.0035(10) 0.0046(9) 0.0051(10)
    O1W 0.0358(12) 0.0373(13) 0.0398(12) 0.0032(10) 0.0040(9) 0.0017(10)
    O2W 0.0373(12) 0.0363(13) 0.0410(12) -0.0021(10) 0.0056(10) 0.0001(10)
    Zn1 0.02780(18) 0.0338(2) 0.0398(2) 0.00256(16) 0.00654(15) -0.00178(16)
    Zn2 0.03034(19) 0.0328(2) 0.0374(2) -0.00331(16) 0.00381(15) 0.00323(16)
_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
    C1 O1 . 1.293(3) ?
    C1 C2 . 1.418(4) ?
    C1 C6 . 1.422(4) ?
    C2 C3 . 1.361(5) ?
    C2 Cl1 . 1.729(3) ?
    C3 C4 . 1.382(5) ?
    C3 H3 . 0.9300 ?
    C4 C5 . 1.353(5) ?
    C4 Cl2 . 1.736(3) ?
    C5 C6 . 1.395(4) ?
    C5 H5 . 0.9300 ?
    C6 C7 . 1.442(4) ?
    C7 N1 . 1.271(4) ?
    C7 H7 . 0.9300 ?
    C8 N1 . 1.464(3) ?
    C8 C9 . 1.530(4) ?
    C8 H8A . 0.9700 ?
    C8 H8B . 0.9700 ?
    C9 C10 . 1.526(4) ?
    C9 C11 . 1.527(4) ?
    C9 C12 . 1.529(4) ?
    C10 H10A . 0.9600 ?
    C10 H10B . 0.9600 ?
    C10 H10C . 0.9600 ?
    C11 H11A . 0.9600 ?
    C11 H11B . 0.9600 ?
    C11 H11C . 0.9600 ?
    C12 N2 . 1.457(4) ?
    C12 H12A . 0.9700 ?
    C12 H12B . 0.9700 ?
    C13 N2 . 1.269(4) ?
    C13 C14 . 1.449(4) ?
    C13 H13 . 0.9300 ?
    C14 C15 . 1.400(4) ?
    C14 C19 . 1.419(4) ?
    C15 C16 . 1.356(5) ?
    C15 H15 . 0.9300 ?
    C16 C17 . 1.369(5) ?
    C16 Cl3 . 1.738(3) ?
    C17 C18 . 1.375(4) ?
    C17 H17 . 0.9300 ?
    C18 C19 . 1.407(4) ?
    C18 Cl4 . 1.733(3) ?
    C19 O2 . 1.302(3) ?
    C20 O3 . 1.302(3) ?
    C20 C25 . 1.412(4) ?
    C20 C21 . 1.417(4) ?
    C21 C22 . 1.367(5) ?
    C21 Cl5 . 1.727(4) ?
    C22 C23 . 1.367(5) ?
    C22 H22 . 0.9300 ?
    C23 C24 . 1.366(5) ?
    C23 Cl6 . 1.744(4) ?
    C24 C25 . 1.403(5) ?
    C24 H24 . 0.9300 ?
    C25 C26 . 1.437(5) ?
    C26 N3 . 1.273(4) ?
    C26 H26 . 0.9300 ?
    C27 N3 . 1.450(4) ?
    C27 C28 . 1.544(4) ?
    C27 H27A . 0.9700 ?
    C27 H27B . 0.9700 ?
    C28 C30 . 1.515(5) ?
    C28 C31 . 1.525(5) ?
    C28 C29 . 1.535(5) ?
    C29 H29A . 0.9600 ?
    C29 H29B . 0.9600 ?
    C29 H29C . 0.9600 ?
    C30 H30A . 0.9600 ?
    C30 H30B . 0.9600 ?
    C30 H30C . 0.9600 ?
    C31 N4 . 1.467(4) ?
    C31 H31A . 0.9700 ?
    C31 H31B . 0.9700 ?
    C32 N4 . 1.270(4) ?
    C32 C33 . 1.437(4) ?
    C32 H32 . 0.9300 ?
    C33 C34 . 1.394(4) ?
    C33 C38 . 1.423(4) ?
    C34 C35 . 1.358(5) ?
    C34 H34A . 0.9300 ?
    C35 C36 . 1.379(5) ?
    C35 Cl7 . 1.737(3) ?
    C36 C37 . 1.361(4) ?
    C36 H36 . 0.9300 ?
    C37 C38 . 1.413(4) ?
    C37 Cl8 . 1.726(3) ?
    C38 O4 . 1.290(3) ?
    N1 Zn1 . 2.044(2) ?
    N2 Zn1 . 2.103(2) ?
    N3 Zn2 . 2.092(3) ?
    N4 Zn2 . 2.061(2) ?
    O1 Zn1 . 2.004(2) ?
    O2 Zn1 . 1.960(2) ?
    O3 Zn2 . 1.972(2) ?
    O4 Zn2 . 2.031(2) ?
    O1W Zn1 . 2.0651(19) ?
    O1W H1W1 . 0.8866 ?
    O1W H2W1 . 0.8928 ?
    O2W Zn2 . 2.053(2) ?
    O2W H1W2 . 0.8843 ?
    O2W H2W2 . 0.8903 ?
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
    O1 C1 C2 . . 121.1(3) ?
    O1 C1 C6 . . 124.1(3) ?
    C2 C1 C6 . . 114.8(3) ?
    C3 C2 C1 . . 123.5(3) ?
    C3 C2 Cl1 . . 118.9(3) ?
    C1 C2 Cl1 . . 117.6(3) ?
    C2 C3 C4 . . 119.6(3) ?
    C2 C3 H3 . . 120.2 ?
    C4 C3 H3 . . 120.2 ?
    C5 C4 C3 . . 119.9(3) ?
    C5 C4 Cl2 . . 120.5(3) ?
    C3 C4 Cl2 . . 119.5(3) ?
    C4 C5 C6 . . 121.5(3) ?
    C4 C5 H5 . . 119.3 ?
    C6 C5 H5 . . 119.3 ?
    C5 C6 C1 . . 120.6(3) ?
    C5 C6 C7 . . 115.8(3) ?
    C1 C6 C7 . . 123.3(3) ?
    N1 C7 C6 . . 127.6(3) ?
    N1 C7 H7 . . 116.2 ?
    C6 C7 H7 . . 116.2 ?
    N1 C8 C9 . . 115.7(2) ?
    N1 C8 H8A . . 108.4 ?
    C9 C8 H8A . . 108.4 ?
    N1 C8 H8B . . 108.4 ?
    C9 C8 H8B . . 108.4 ?
    H8A C8 H8B . . 107.4 ?
    C10 C9 C11 . . 110.3(3) ?
    C10 C9 C12 . . 108.1(3) ?
    C11 C9 C12 . . 110.0(3) ?
    C10 C9 C8 . . 110.7(3) ?
    C11 C9 C8 . . 105.9(3) ?
    C12 C9 C8 . . 111.9(2) ?
    C9 C10 H10A . . 109.5 ?
    C9 C10 H10B . . 109.5 ?
    H10A C10 H10B . . 109.5 ?
    C9 C10 H10C . . 109.5 ?
    H10A C10 H10C . . 109.5 ?
    H10B C10 H10C . . 109.5 ?
    C9 C11 H11A . . 109.5 ?
    C9 C11 H11B . . 109.5 ?
    H11A C11 H11B . . 109.5 ?
    C9 C11 H11C . . 109.5 ?
    H11A C11 H11C . . 109.5 ?
    H11B C11 H11C . . 109.5 ?
    N2 C12 C9 . . 112.7(3) ?
    N2 C12 H12A . . 109.1 ?
    C9 C12 H12A . . 109.1 ?
    N2 C12 H12B . . 109.1 ?
    C9 C12 H12B . . 109.1 ?
    H12A C12 H12B . . 107.8 ?
    N2 C13 C14 . . 125.4(3) ?
    N2 C13 H13 . . 117.3 ?
    C14 C13 H13 . . 117.3 ?
    C15 C14 C19 . . 120.0(3) ?
    C15 C14 C13 . . 116.8(3) ?
    C19 C14 C13 . . 123.1(3) ?
    C16 C15 C14 . . 121.2(3) ?
    C16 C15 H15 . . 119.4 ?
    C14 C15 H15 . . 119.4 ?
    C15 C16 C17 . . 120.9(3) ?
    C15 C16 Cl3 . . 120.2(3) ?
    C17 C16 Cl3 . . 118.9(3) ?
    C16 C17 C18 . . 118.5(3) ?
    C16 C17 H17 . . 120.8 ?
    C18 C17 H17 . . 120.8 ?
    C17 C18 C19 . . 123.9(3) ?
    C17 C18 Cl4 . . 119.1(3) ?
    C19 C18 Cl4 . . 116.9(2) ?
    O2 C19 C18 . . 119.1(3) ?
    O2 C19 C14 . . 125.6(3) ?
    C18 C19 C14 . . 115.3(3) ?
    O3 C20 C25 . . 125.3(3) ?
    O3 C20 C21 . . 119.5(3) ?
    C25 C20 C21 . . 115.2(3) ?
    C22 C21 C20 . . 123.9(3) ?
    C22 C21 Cl5 . . 118.3(3) ?
    C20 C21 Cl5 . . 117.8(3) ?
    C21 C22 C23 . . 119.0(4) ?
    C21 C22 H22 . . 120.5 ?
    C23 C22 H22 . . 120.5 ?
    C24 C23 C22 . . 120.6(3) ?
    C24 C23 Cl6 . . 119.3(3) ?
    C22 C23 Cl6 . . 120.1(3) ?
    C23 C24 C25 . . 120.9(4) ?
    C23 C24 H24 . . 119.5 ?
    C25 C24 H24 . . 119.5 ?
    C24 C25 C20 . . 120.4(3) ?
    C24 C25 C26 . . 116.6(3) ?
    C20 C25 C26 . . 123.0(3) ?
    N3 C26 C25 . . 126.4(3) ?
    N3 C26 H26 . . 116.8 ?
    C25 C26 H26 . . 116.8 ?
    N3 C27 C28 . . 112.2(3) ?
    N3 C27 H27A . . 109.2 ?
    C28 C27 H27A . . 109.2 ?
    N3 C27 H27B . . 109.2 ?
    C28 C27 H27B . . 109.2 ?
    H27A C27 H27B . . 107.9 ?
    C30 C28 C31 . . 111.2(3) ?
    C30 C28 C29 . . 110.6(3) ?
    C31 C28 C29 . . 105.3(3) ?
    C30 C28 C27 . . 108.2(3) ?
    C31 C28 C27 . . 111.8(3) ?
    C29 C28 C27 . . 109.7(3) ?
    C28 C29 H29A . . 109.5 ?
    C28 C29 H29B . . 109.5 ?
    H29A C29 H29B . . 109.5 ?
    C28 C29 H29C . . 109.5 ?
    H29A C29 H29C . . 109.5 ?
    H29B C29 H29C . . 109.5 ?
    C28 C30 H30A . . 109.5 ?
    C28 C30 H30B . . 109.5 ?
    H30A C30 H30B . . 109.5 ?
    C28 C30 H30C . . 109.5 ?
    H30A C30 H30C . . 109.5 ?
    H30B C30 H30C . . 109.5 ?
    N4 C31 C28 . . 114.6(3) ?
    N4 C31 H31A . . 108.6 ?
    C28 C31 H31A . . 108.6 ?
    N4 C31 H31B . . 108.6 ?
    C28 C31 H31B . . 108.6 ?
    H31A C31 H31B . . 107.6 ?
    N4 C32 C33 . . 126.9(3) ?
    N4 C32 H32 . . 116.6 ?
    C33 C32 H32 . . 116.6 ?
    C34 C33 C38 . . 120.3(3) ?
    C34 C33 C32 . . 116.4(3) ?
    C38 C33 C32 . . 123.2(3) ?
    C35 C34 C33 . . 121.1(3) ?
    C35 C34 H34A . . 119.4 ?
    C33 C34 H34A . . 119.4 ?
    C34 C35 C36 . . 120.3(3) ?
    C34 C35 Cl7 . . 120.3(3) ?
    C36 C35 Cl7 . . 119.3(3) ?
    C37 C36 C35 . . 119.5(3) ?
    C37 C36 H36 . . 120.3 ?
    C35 C36 H36 . . 120.3 ?
    C36 C37 C38 . . 123.3(3) ?
    C36 C37 Cl8 . . 118.5(2) ?
    C38 C37 Cl8 . . 118.2(2) ?
    O4 C38 C37 . . 120.7(3) ?
    O4 C38 C33 . . 123.9(3) ?
    C37 C38 C33 . . 115.4(3) ?
    C7 N1 C8 . . 118.1(3) ?
    C7 N1 Zn1 . . 124.7(2) ?
    C8 N1 Zn1 . . 116.7(2) ?
    C13 N2 C12 . . 120.8(3) ?
    C13 N2 Zn1 . . 126.3(2) ?
    C12 N2 Zn1 . . 112.3(2) ?
    C26 N3 C27 . . 120.3(3) ?
    C26 N3 Zn2 . . 126.4(2) ?
    C27 N3 Zn2 . . 113.3(2) ?
    C32 N4 C31 . . 118.6(3) ?
    C32 N4 Zn2 . . 124.3(2) ?
    C31 N4 Zn2 . . 117.1(2) ?
    C1 O1 Zn1 . . 128.29(19) ?
    C19 O2 Zn1 . . 129.3(2) ?
    C20 O3 Zn2 . . 130.0(2) ?
    C38 O4 Zn2 . . 125.89(19) ?
    Zn1 O1W H1W1 . . 105.9 ?
    Zn1 O1W H2W1 . . 108.6 ?
    H1W1 O1W H2W1 . . 108.1 ?
    Zn2 O2W H1W2 . . 107.1 ?
    Zn2 O2W H2W2 . . 112.3 ?
    H1W2 O2W H2W2 . . 113.0 ?
    O2 Zn1 O1 . . 94.56(9) ?
    O2 Zn1 N1 . . 130.35(9) ?
    O1 Zn1 N1 . . 90.04(9) ?
    O2 Zn1 O1W . . 105.90(8) ?
    O1 Zn1 O1W . . 94.60(8) ?
    N1 Zn1 O1W . . 122.98(9) ?
    O2 Zn1 N2 . . 88.53(9) ?
    O1 Zn1 N2 . . 176.45(9) ?
    N1 Zn1 N2 . . 86.62(10) ?
    O1W Zn1 N2 . . 86.21(9) ?
    O3 Zn2 O4 . . 96.47(9) ?
    O3 Zn2 O2W . . 110.58(8) ?
    O4 Zn2 O2W . . 89.35(8) ?
    O3 Zn2 N4 . . 136.04(9) ?
    O4 Zn2 N4 . . 87.78(9) ?
    O2W Zn2 N4 . . 113.21(9) ?
    O3 Zn2 N3 . . 88.45(10) ?
    O4 Zn2 N3 . . 173.38(9) ?
    O2W Zn2 N3 . . 93.08(9) ?
    N4 Zn2 N3 . . 85.60(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
    _geom_hbond_publ_flag
    O1W H1W1 Cl5 1_455 0.89 2.76 3.472(2) 139 y
    O1W H1W1 O3 1_455 0.89 2.05 2.825(3) 145 y
    O1W H2W1 Cl8 1_455 0.89 2.62 3.235(2) 127 y
    O1W H2W1 O4 1_455 0.89 1.86 2.681(3) 153 y
    O2W H1W2 Cl4 1_655 0.88 2.51 3.226(2) 139 y
    O2W H1W2 O2 1_655 0.88 2.04 2.807(3) 144 y
    O2W H2W2 Cl1 1_655 0.89 2.62 3.340(2) 139 y
    O2W H2W2 O1 1_655 0.89 2.01 2.749(3) 140 y
    C8 H8A O4 4_576 0.97 2.56 3.310(4) 134 y