#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/42/2204212.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2204212
loop_
_publ_author_name
'Gao, Fei'
'Meng, Bian-Hong'
'Zhu, Miao-Li'
_publ_section_title
;
 An Na--O--Zn--O--Zn bridging complex of Cl-HXTA, where Cl-HXTA is
 2,6-bis{[bis(carboxylatomethyl)amino]methyl}-4-chlorophenolate
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1225
_journal_page_last               m1227
_journal_paper_doi               10.1107/S1600536804018811
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Na Zn2 (C16 H14 Cl N2 O9) (H2 O)7], 5H2 O'
_chemical_formula_moiety         'C16 H28 Cl N2 Na O16 Zn2, 5(H2 O)'
_chemical_formula_sum            'C16 H38 Cl N2 Na O21 Zn2'
_chemical_formula_weight         783.66
_chemical_name_systematic
;
heptaaqua-1κ³O,2κ²O,3κ²O-(μ₃-2,6-
bis{[bis(carboxylatomethyl)amino]methyl}-4-chlorophenolato-
1\kO;2κ⁴O,O',N,O¹;3κ⁴O¹,N',O'',O''')dizinc(II)sodium(I)
pentahydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.781(11)
_cell_angle_beta                 109.593(11)
_cell_angle_gamma                103.043(11)
_cell_formula_units_Z            2
_cell_length_a                   10.281(9)
_cell_length_b                   11.733(10)
_cell_length_c                   13.974(12)
_cell_measurement_reflns_used    1639
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.499
_cell_measurement_theta_min      2.623
_cell_volume                     1518(2)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1999)'
_computing_publication_material  SHELXTL/PC
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2000)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2000)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'SMART 1K CCD area-detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0636
_diffrn_reflns_av_sigmaI/netI    0.1212
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7201
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.82
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.771
_exptl_absorpt_correction_T_max  0.7896
_exptl_absorpt_correction_T_min  0.7411
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.714
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.090
_refine_diff_density_min         -0.914
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         5128
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.1390
_refine_ls_R_factor_gt           0.0974
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0815P)²+1.639P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1811
_refine_ls_wR_factor_ref         0.1988
_reflns_number_gt                3503
_reflns_number_total             5128
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ob6403.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2204212
_cod_database_fobs_code          2204212
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_type_symbol
Zn1 0.93145(11) 0.27431(9) 0.74402(8) 0.0322(3) Uani d . 1 Zn
N1 0.7503(8) 0.2935(7) 0.6224(6) 0.0348(19) Uani d . 1 N
O1 0.8626(6) 0.0913(5) 0.7060(4) 0.0265(13) Uani d . 1 O
O2 0.9904(8) 0.3482(6) 0.4836(6) 0.0492(19) Uani d . 1 O
O3 1.0226(6) 0.2963(5) 0.6355(5) 0.0350(15) Uani d . 1 O
O4 0.6476(9) 0.4009(7) 0.8299(6) 0.064(2) Uani d . 1 O
O5 0.7997(7) 0.2946(6) 0.8255(5) 0.0395(16) Uani d . 1 O
O1W 1.1057(7) 0.2704(5) 0.8656(6) 0.0520(19) Uani d . 1 O
H21 1.1151 0.1981 0.8734 0.062 Uiso d . 1 H
H22 1.1948 0.3134 0.8797 0.062 Uiso d . 1 H
O2W 1.0177(8) 0.4740(6) 0.7941(6) 0.054(2) Uani d . 1 O
H23 1.0504 0.5202 0.8555 0.064 Uiso d . 1 H
H24 0.9895 0.5211 0.7504 0.064 Uiso d . 1 H
Zn2 0.85071(11) -0.03614(8) 0.79513(8) 0.0279(3) Uani d . 1 Zn
N2 0.9478(7) -0.1405(6) 0.7191(5) 0.0245(16) Uani d . 1 N
O6 0.5873(7) -0.3291(6) 0.5790(5) 0.0484(19) Uani d . 1 O
O7 0.6672(7) -0.1588(5) 0.6924(5) 0.0379(16) Uani d . 1 O
O8 1.2720(6) -0.0315(6) 0.9462(5) 0.0404(16) Uani d . 1 O
O9 1.0784(6) 0.0328(5) 0.8896(5) 0.0348(15) Uani d . 1 O
O3W 0.7666(9) 0.0673(6) 0.8700(6) 0.056(2) Uani d . 1 O
H31 0.7660 0.0695 0.9334 0.068 Uiso d . 1 H
H32 0.7294 0.1259 0.8494 0.068 Uiso d . 1 H
O4W 0.8530(8) -0.1481(5) 0.9074(5) 0.0479(19) Uani d . 1 O
H41 0.8659 -0.1193 0.9716 0.057 Uiso d . 1 H
H42 0.8183 -0.2255 0.9004 0.057 Uiso d . 1 H
Na1 1.2525(5) 0.4167(4) 0.6741(4) 0.0653(13) Uani d . 1 Na
O5W 1.1735(8) 0.5893(6) 0.6883(6) 0.054(2) Uani d . 1 O
H51 1.1271 0.5923 0.6235 0.065 Uiso d . 1 H
H52 1.2532 0.6476 0.7079 0.065 Uiso d . 1 H
O6W 1.3838(7) 0.4671(6) 0.5791(6) 0.055(2) Uani d . 1 O
H61 1.4450 0.5398 0.5962 0.066 Uiso d . 1 H
H62 1.3852 0.4383 0.5186 0.066 Uiso d . 1 H
O7W 1.3412(8) 0.4233(7) 0.8549(7) 0.072(2) Uani d . 1 O
H71 1.4209 0.4022 0.8646 0.087 Uiso d . 1 H
H72 1.3716 0.5008 0.8804 0.087 Uiso d . 1 H
Cl1 0.6300(3) -0.1211(3) 0.2648(2) 0.0638(9) Uani d . 1 Cl
C1 0.7011(10) -0.0569(9) 0.3971(8) 0.040(2) Uani d . 1 C
C2 0.6489(10) 0.0331(8) 0.4302(7) 0.035(2) Uani d . 1 C
H2 0.5799 0.0601 0.3832 0.042 Uiso calc R 1 H
C3 0.7029(9) 0.0812(7) 0.5350(7) 0.029(2) Uani d . 1 C
C4 0.8119(9) 0.0448(7) 0.6049(7) 0.026(2) Uani d U 1 C
C5 0.8644(9) -0.0444(8) 0.5671(7) 0.030(2) Uani d . 1 C
C6 0.8072(9) -0.0940(8) 0.4632(7) 0.035(2) Uani d . 1 C
H6 0.8412 -0.1529 0.4381 0.042 Uiso calc R 1 H
C7 0.6447(9) 0.1749(8) 0.5760(7) 0.035(2) Uani d . 1 C
H7A 0.5638 0.1841 0.5197 0.042 Uiso calc R 1 H
H7B 0.6092 0.1466 0.6279 0.042 Uiso calc R 1 H
C8 0.8033(10) 0.3458(9) 0.5461(7) 0.036(2) Uani d . 1 C
H8A 0.8118 0.4306 0.5564 0.043 Uiso calc R 1 H
H8B 0.7341 0.3097 0.4769 0.043 Uiso calc R 1 H
C9 0.9497(10) 0.3270(8) 0.5553(8) 0.039(2) Uani d . 1 C
C10 0.6865(10) 0.3686(8) 0.6745(8) 0.038(2) Uani d . 1 C
H10A 0.5843 0.3497 0.6349 0.045 Uiso calc R 1 H
H10B 0.7288 0.4517 0.6756 0.045 Uiso calc R 1 H
C11 0.7092(11) 0.3513(8) 0.7841(8) 0.037(2) Uani d . 1 C
C12 0.9868(9) -0.0776(8) 0.6426(7) 0.031(2) Uani d . 1 C
H12A 1.0230 -0.1279 0.6043 0.037 Uiso calc R 1 H
H12B 1.0639 -0.0057 0.6789 0.037 Uiso calc R 1 H
C13 0.8380(9) -0.2565(8) 0.6668(7) 0.036(2) Uani d . 1 C
H13A 0.8549 -0.3148 0.7107 0.043 Uiso calc R 1 H
H13B 0.8479 -0.2845 0.6026 0.043 Uiso calc R 1 H
C14 0.6831(10) -0.2467(8) 0.6431(8) 0.037(2) Uani d . 1 C
C15 1.0778(10) -0.1519(8) 0.7975(7) 0.035(2) Uani d . 1 C
H15A 1.1451 -0.1636 0.7652 0.042 Uiso calc R 1 H
H15B 1.0535 -0.2214 0.8269 0.042 Uiso calc R 1 H
C16 1.1493(9) -0.0417(8) 0.8840(7) 0.030(2) Uani d . 1 C
O8W 0.4353(9) 0.7481(8) 0.7544(7) 0.078(3) Uani d . 1 O
H81 0.4673 0.7263 0.7044 0.093 Uiso d . 1 H
H82 0.4957 0.8230 0.7792 0.093 Uiso d . 1 H
O9W 0.4732(8) 0.8465(7) 0.9508(6) 0.063(2) Uani d . 1 O
H91 0.5624 0.8882 0.9904 0.076 Uiso d . 1 H
H92 0.4219 0.8964 0.9539 0.076 Uiso d . 1 H
O10 1.0147(11) 0.6298(9) 0.9567(6) 0.090(3) Uani d . 1 O
H25 0.9228 0.5896 0.9337 0.108 Uiso d . 1 H
H26 1.0471 0.6222 1.0222 0.108 Uiso d . 1 H
O11 0.5988(14) 0.3757(9) 0.0027(8) 0.119(4) Uani d . 1 O
H27 0.6376 0.3935 -0.0434 0.142 Uiso d . 1 H
H28 0.6557 0.3386 0.0419 0.142 Uiso d . 1 H
O12 0.6624(10) 0.6382(7) 0.8520(9) 0.095(3) Uani d . 1 O
H33 0.5786 0.6456 0.8540 0.114 Uiso d . 1 H
H34 0.6533 0.5613 0.8496 0.114 Uiso d . 1 H
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'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
O1W Zn1 O3 99.4(3) y
O1W Zn1 O1 91.7(2) y
O3 Zn1 O1 95.8(2) y
O1W Zn1 O5 97.7(3) y
O3 Zn1 O5 158.6(3) y
O1 Zn1 O5 96.6(2) y
O1W Zn1 N1 175.1(3) y
O3 Zn1 N1 81.9(3) y
O1 Zn1 N1 92.9(3) y
O5 Zn1 N1 80.1(3) y
O1W Zn1 O2W 84.9(3) y
O3 Zn1 O2W 85.0(2) y
O1 Zn1 O2W 176.6(3) y
O5 Zn1 O2W 83.7(2) y
N1 Zn1 O2W 90.5(3) y
C8 N1 C10 115.2(7) ?
C8 N1 C7 111.8(7) ?
C10 N1 C7 108.4(7) ?
C8 N1 Zn1 107.4(5) ?
C10 N1 Zn1 104.7(6) ?
C7 N1 Zn1 109.0(5) ?
C4 O1 Zn2 112.7(5) ?
C4 O1 Zn1 115.6(5) ?
Zn2 O1 Zn1 131.7(3) y
C9 O3 Zn1 115.6(6) ?
C9 O3 Na1 103.0(6) ?
Zn1 O3 Na1 122.8(3) y
C11 O5 Zn1 113.1(6) ?
Zn1 O1W H21 115.2 ?
Zn1 O1W H22 125.1 ?
H21 O1W H22 103.4 ?
Zn1 O2W H23 131.3 ?
Zn1 O2W H24 120.3 ?
H23 O2W H24 104.1 ?
O3W Zn2 O1 86.5(2) y
O3W Zn2 O7 101.1(3) y
O1 Zn2 O7 98.3(2) y
O3W Zn2 O4W 87.9(3) y
O1 Zn2 O4W 171.6(2) y
O7 Zn2 O4W 88.9(3) y
O3W Zn2 N2 177.7(3) y
O1 Zn2 N2 92.9(2) y
O7 Zn2 N2 81.1(3) y
O4W Zn2 N2 92.5(3) y
O3W Zn2 O9 100.8(3) y
O1 Zn2 O9 91.7(2) y
O7 Zn2 O9 156.3(2) y
O4W Zn2 O9 83.1(3) y
N2 Zn2 O9 77.0(2) y
C15 N2 C12 109.3(7) ?
C15 N2 C13 113.6(7) ?
C12 N2 C13 110.4(7) ?
C15 N2 Zn2 107.8(5) ?
C12 N2 Zn2 108.9(5) ?
C13 N2 Zn2 106.6(5) ?
C14 O7 Zn2 117.0(6) ?
C16 O9 Zn2 113.1(5) ?
Zn2 O3W H31 128.3 ?
Zn2 O3W H32 128.2 ?
H31 O3W H32 103.2 ?
Zn2 O4W H41 121.8 ?
Zn2 O4W H42 131.5 ?
H41 O4W H42 104.2 ?
O6W Na1 O3 133.4(3) y
O6W Na1 O5W 99.5(3) y
O3 Na1 O5W 90.8(3) y
O6W Na1 O7W 126.1(3) y
O3 Na1 O7W 98.0(3) y
O5W Na1 O7W 93.8(3) y
Na1 O5W H51 103.2 ?
Na1 O5W H52 103.2 ?
H51 O5W H52 104.5 ?
Na1 O6W H61 119.2 ?
Na1 O6W H62 137.0 ?
H61 O6W H62 103.0 ?
Na1 O7W H71 102.0 ?
Na1 O7W H72 102.6 ?
H71 O7W H72 103.9 ?
C6 C1 C2 122.3(9) ?
C6 C1 Cl1 119.3(8) ?
C2 C1 Cl1 118.4(8) ?
C3 C2 C1 118.0(9) ?
C3 C2 H2 121.0 ?
C1 C2 H2 121.0 ?
C2 C3 C4 121.0(8) ?
C2 C3 C7 120.3(8) ?
C4 C3 C7 118.7(8) ?
O1 C4 C3 120.4(8) ?
O1 C4 C5 120.7(8) ?
C3 C4 C5 118.8(8) ?
C6 C5 C4 119.7(8) ?
C6 C5 C12 122.3(8) ?
C4 C5 C12 118.0(8) ?
C1 C6 C5 120.1(9) ?
C1 C6 H6 120.0 ?
C5 C6 H6 120.0 ?
N1 C7 C3 114.7(7) ?
N1 C7 H7A 108.6 ?
C3 C7 H7A 108.6 ?
N1 C7 H7B 108.6 ?
C3 C7 H7B 108.6 ?
H7A C7 H7B 107.6 ?
N1 C8 C9 112.0(8) ?
N1 C8 H8A 109.2 ?
C9 C8 H8A 109.2 ?
N1 C8 H8B 109.2 ?
C9 C8 H8B 109.2 ?
H8A C8 H8B 107.9 ?
O2 C9 O3 124.3(9) ?
O2 C9 C8 116.4(9) ?
O3 C9 C8 119.2(9) ?
N1 C10 C11 112.8(7) ?
N1 C10 H10A 109.0 ?
C11 C10 H10A 109.0 ?
N1 C10 H10B 109.0 ?
C11 C10 H10B 109.0 ?
H10A C10 H10B 107.8 ?
O4 C11 O5 124.4(9) ?
O4 C11 C10 117.4(9) ?
O5 C11 C10 118.0(8) ?
N2 C12 C5 113.9(7) ?
N2 C12 H12A 108.8 ?
C5 C12 H12A 108.8 ?
N2 C12 H12B 108.8 ?
C5 C12 H12B 108.8 ?
H12A C12 H12B 107.7 ?
N2 C13 C14 112.2(7) ?
N2 C13 H13A 109.2 ?
C14 C13 H13A 109.2 ?
N2 C13 H13B 109.2 ?
C14 C13 H13B 109.2 ?
H13A C13 H13B 107.9 ?
O6 C14 O7 126.7(9) ?
O6 C14 C13 115.6(8) ?
O7 C14 C13 117.7(8) ?
N2 C15 C16 111.8(7) ?
N2 C15 H15A 109.3 ?
C16 C15 H15A 109.3 ?
N2 C15 H15B 109.3 ?
C16 C15 H15B 109.3 ?
H15A C15 H15B 107.9 ?
O8 C16 O9 123.7(9) ?
O8 C16 C15 118.1(8) ?
O9 C16 C15 118.2(8) ?
H81 O8W H82 97.9 ?
H91 O9W H92 103.8 ?
H25 O10 H26 103.6 ?
H27 O11 H28 103.8 ?
H33 O12 H34 103.0 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Zn1 O1W 2.027(7) y
Zn1 O3 2.041(6) y
Zn1 O1 2.055(6) y
Zn1 O5 2.077(6) y
Zn1 N1 2.133(8) y
Zn1 O2W 2.254(7) y
Zn1 Zn2 3.745(3) y
Zn1 Na1 3.827(5) y
N1 C8 1.477(11) ?
N1 C10 1.478(11) ?
N1 C7 1.483(11) ?
O1 C4 1.337(10) ?
O1 Zn2 2.049(6) y
O2 C9 1.235(12) ?
O3 C9 1.260(11) ?
O3 Na1 2.315(7) y
O4 C11 1.230(10) ?
O5 C11 1.280(11) ?
O1W H21 0.8889 ?
O1W H22 0.8851 ?
O2W H23 0.8797 ?
O2W H24 0.8855 ?
Zn2 O3W 2.035(6) y
Zn2 O7 2.058(6) y
Zn2 O4W 2.142(6) y
Zn2 N2 2.151(7) y
Zn2 O9 2.176(6) y
Zn2 Na1 6.689(6) y
N2 C15 1.460(11) ?
N2 C12 1.469(10) ?
N2 C13 1.488(10) ?
O6 C14 1.230(11) ?
O7 C14 1.254(11) ?
O8 C16 1.240(10) ?
O9 C16 1.270(10) ?
O3W H31 0.8864 ?
O3W H32 0.8869 ?
O4W H41 0.8815 ?
O4W H42 0.8802 ?
Na1 O6W 2.220(8) y
Na1 O5W 2.361(9) y
Na1 O7W 2.368(10) y
O5W H51 0.8794 ?
O5W H52 0.8792 ?
O6W H61 0.8924 ?
O6W H62 0.8843 ?
O7W H71 0.8803 ?
O7W H72 0.8849 ?
Cl1 C1 1.757(10) ?
C1 C6 1.360(13) ?
C1 C2 1.393(13) ?
C2 C3 1.385(12) ?
C2 H2 0.9300 ?
C3 C4 1.400(12) ?
C3 C7 1.515(12) ?
C4 C5 1.414(12) ?
C5 C6 1.377(12) ?
C5 C12 1.504(12) ?
C6 H6 0.9300 ?
C7 H7A 0.9700 ?
C7 H7B 0.9700 ?
C8 C9 1.535(13) ?
C8 H8A 0.9700 ?
C8 H8B 0.9700 ?
C10 C11 1.512(13) ?
C10 H10A 0.9700 ?
C10 H10B 0.9700 ?
C12 H12A 0.9700 ?
C12 H12B 0.9700 ?
C13 C14 1.548(12) ?
C13 H13A 0.9700 ?
C13 H13B 0.9700 ?
C15 C16 1.527(12) ?
C15 H15A 0.9700 ?
C15 H15B 0.9700 ?
O8W H81 0.9049 ?
O8W H82 0.9087 ?
O9W H91 0.8875 ?
O9W H92 0.8787 ?
O10 H25 0.8848 ?
O10 H26 0.8843 ?
O11 H27 0.8831 ?
O11 H28 0.8831 ?
O12 H33 0.8938 ?
O12 H34 0.8827 ?
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 H21 O9 . 0.89 1.94 2.804(9) 163 y
O1W H22 O7W . 0.89 1.90 2.727(10) 155 y
O2W H23 O10 . 0.88 2.00 2.782(11) 148 y
O3W H31 O8 2_757 0.89 1.92 2.786(9) 164 y
O3W H32 O5 . 0.89 2.05 2.772(9) 138 y
O4W H41 O9 2_757 0.88 1.93 2.798(9) 169 y
O4W H42 O12 1_545 0.88 1.87 2.665(10) 150 y
O5W H51 O2 2_766 0.88 1.89 2.710(10) 155 y
O5W H52 O8W 1_655 0.88 1.83 2.701(11) 170 y
O6W H61 O6 1_665 0.89 1.96 2.800(10) 155 y
O6W H62 O6 2_756 0.88 1.91 2.744(9) 156 y
O7W H72 O11 2_766 0.88 1.96 2.734(13) 145 y
O9W H91 O8 2_767 0.89 1.98 2.814(10) 157 y
O9W H92 O8 1_465 0.88 1.90 2.756(10) 166 y
O11 H27 O4 1_554 0.88 1.82 2.657(12) 158 y
O12 H34 O4 . 0.88 1.86 2.735(11) 171 y
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
O3 Zn1 N1 C8 -16.5(5)
O1 Zn1 N1 C8 -112.0(5)
O5 Zn1 N1 C8 151.9(6)
O2W Zn1 N1 C8 68.4(6)
O3 Zn1 N1 C10 -139.4(5)
O1 Zn1 N1 C10 125.2(5)
O5 Zn1 N1 C10 29.0(5)
O2W Zn1 N1 C10 -54.5(5)
O3 Zn1 N1 C7 104.7(6)
O1 Zn1 N1 C7 9.3(6)
O5 Zn1 N1 C7 -86.9(6)
O2W Zn1 N1 C7 -170.4(6)
O1W Zn1 O1 C4 -138.3(6)
O3 Zn1 O1 C4 -38.7(6)
O5 Zn1 O1 C4 123.8(6)
N1 Zn1 O1 C4 43.4(6)
O1W Zn1 O1 Zn2 43.9(4)
O3 Zn1 O1 Zn2 143.5(4)
O5 Zn1 O1 Zn2 -54.0(4)
N1 Zn1 O1 Zn2 -134.4(4)
O1W Zn1 O3 C9 -165.8(6)
O1 Zn1 O3 C9 101.5(7)
O5 Zn1 O3 C9 -23.4(11)
N1 Zn1 O3 C9 9.4(6)
O2W Zn1 O3 C9 -81.9(7)
O1W Zn1 O3 Na1 -38.5(4)
O1 Zn1 O3 Na1 -131.2(3)
O5 Zn1 O3 Na1 103.9(7)
N1 Zn1 O3 Na1 136.7(4)
O2W Zn1 O3 Na1 45.5(4)
O1W Zn1 O5 C11 150.6(6)
O3 Zn1 O5 C11 8.1(11)
O1 Zn1 O5 C11 -116.7(6)
N1 Zn1 O5 C11 -24.9(7)
O2W Zn1 O5 C11 66.7(7)
C4 O1 Zn2 O3W -133.2(6)
Zn1 O1 Zn2 O3W 44.6(4)
C4 O1 Zn2 O7 -32.4(6)
Zn1 O1 Zn2 O7 145.4(4)
C4 O1 Zn2 N2 49.0(5)
Zn1 O1 Zn2 N2 -133.2(4)
C4 O1 Zn2 O9 126.1(5)
Zn1 O1 Zn2 O9 -56.1(4)
O1 Zn2 N2 C15 121.2(5)
O7 Zn2 N2 C15 -140.9(6)
O4W Zn2 N2 C15 -52.3(6)
O9 Zn2 N2 C15 30.0(5)
O1 Zn2 N2 C12 2.7(5)
O7 Zn2 N2 C12 100.6(5)
O4W Zn2 N2 C12 -170.8(5)
O9 Zn2 N2 C12 -88.5(5)
O1 Zn2 N2 C13 -116.5(5)
O7 Zn2 N2 C13 -18.5(5)
O4W Zn2 N2 C13 70.0(5)
O9 Zn2 N2 C13 152.3(6)
O3W Zn2 O7 C14 -170.5(7)
O1 Zn2 O7 C14 101.5(7)
O4W Zn2 O7 C14 -82.8(7)
N2 Zn2 O7 C14 9.8(7)
O9 Zn2 O7 C14 -12.8(11)
O3W Zn2 O9 C16 155.8(6)
O1 Zn2 O9 C16 -117.4(6)
O7 Zn2 O9 C16 -1.9(10)
O4W Zn2 O9 C16 69.3(6)
N2 Zn2 O9 C16 -24.9(6)
C9 O3 Na1 O6W -45.0(7)
Zn1 O3 Na1 O6W -177.7(4)
C9 O3 Na1 O5W 58.8(6)
Zn1 O3 Na1 O5W -73.8(4)
C9 O3 Na1 O7W 152.8(6)
Zn1 O3 Na1 O7W 20.2(4)
C6 C1 C2 C3 -3.4(14)
Cl1 C1 C2 C3 178.4(6)
C1 C2 C3 C4 3.2(13)
C1 C2 C3 C7 -176.9(8)
Zn2 O1 C4 C3 124.7(7)
Zn1 O1 C4 C3 -53.5(9)
Zn2 O1 C4 C5 -53.4(8)
Zn1 O1 C4 C5 128.3(7)
C2 C3 C4 O1 -179.6(7)
C7 C3 C4 O1 0.6(11)
C2 C3 C4 C5 -1.4(12)
C7 C3 C4 C5 178.7(7)
O1 C4 C5 C6 177.7(7)
C3 C4 C5 C6 -0.4(12)
O1 C4 C5 C12 -5.0(11)
C3 C4 C5 C12 176.9(7)
C2 C1 C6 C5 1.7(14)
Cl1 C1 C6 C5 179.8(7)
C4 C5 C6 C1 0.3(13)
C12 C5 C6 C1 -176.9(8)
C8 N1 C7 C3 61.6(10)
C10 N1 C7 C3 -170.4(7)
Zn1 N1 C7 C3 -57.0(9)
C2 C3 C7 N1 -115.5(9)
C4 C3 C7 N1 64.3(10)
C10 N1 C8 C9 137.0(8)
C7 N1 C8 C9 -98.7(9)
Zn1 N1 C8 C9 20.8(9)
Zn1 O3 C9 O2 177.4(7)
Na1 O3 C9 O2 40.7(11)
Zn1 O3 C9 C8 0.5(11)
Na1 O3 C9 C8 -136.2(7)
N1 C8 C9 O2 167.4(8)
N1 C8 C9 O3 -15.5(12)
C8 N1 C10 C11 -148.2(8)
C7 N1 C10 C11 85.8(9)
Zn1 N1 C10 C11 -30.5(8)
Zn1 O5 C11 O4 -160.1(8)
Zn1 O5 C11 C10 14.0(10)
N1 C10 C11 O4 -172.8(8)
N1 C10 C11 O5 12.7(12)
C15 N2 C12 C5 -171.3(7)
C13 N2 C12 C5 63.1(9)
Zn2 N2 C12 C5 -53.7(8)
C6 C5 C12 N2 -113.7(9)
C4 C5 C12 N2 69.1(10)
C15 N2 C13 C14 143.0(8)
C12 N2 C13 C14 -93.9(9)
Zn2 N2 C13 C14 24.3(9)
Zn2 O7 C14 O6 179.7(8)
Zn2 O7 C14 C13 2.0(11)
N2 C13 C14 O6 163.0(8)
N2 C13 C14 O7 -19.0(12)
C12 N2 C15 C16 85.8(8)
C13 N2 C15 C16 -150.4(7)
Zn2 N2 C15 C16 -32.4(8)
Zn2 O9 C16 O8 -164.5(7)
Zn2 O9 C16 C15 13.7(9)
N2 C15 C16 O8 -168.5(7)
N2 C15 C16 O9 13.2(11)
