#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:52:29 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179676 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/28/4512887.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4512887
loop_
_publ_author_name
'Yang, Jin-Xia'
'Qin, Ye-Yan'
'Cheng, Jian-Kai'
'Zhang, Xin'
'Yao, Yuan-Gen'
_publ_section_title
;
 Construction of a Series of Zn(II) Compounds with Different Entangle
 Motifs by Varying Flexible Aliphatic Dicarboxylic Acids
;
_journal_issue                   5
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2223
_journal_paper_doi               10.1021/cg501879w
_journal_volume                  15
_journal_year                    2015
_chemical_formula_moiety         'C27 H25 N6 O8 Zn2, 3(H2 O)'
_chemical_formula_sum            'C27 H31 N6 O11 Zn2'
_chemical_formula_weight         746.36
_chemical_name_systematic
; 
 ? 
;
_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                118.197(12)
_cell_angle_beta                 103.028(9)
_cell_angle_gamma                98.458(8)
_cell_formula_units_Z            2
_cell_length_a                   10.9158(10)
_cell_length_b                   13.3254(14)
_cell_length_c                   13.5340(17)
_cell_measurement_reflns_used    3112
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.9130
_cell_measurement_theta_min      2.7340
_cell_volume                     1614.9(4)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega 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  0.0304
_diffrn_reflns_av_sigmaI/netI    0.0612
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11065
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.61
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.551
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.43662
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crystalclear
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             766.0
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.608
_refine_diff_density_min         -0.792
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.866
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         5586
_refine_ls_number_restraints     101
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0783
_refine_ls_R_factor_gt           0.0510
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1311P)²+1.0738P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1486
_refine_ls_wR_factor_ref         0.1807
_reflns_number_gt                4023
_reflns_number_total             5586
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg501879w_si_002.cif
_cod_data_source_block           Compound-1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 

 Adding full bibliography for 4512887--4512892.cif.
;
_cod_original_cell_volume        1614.9(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4512887
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Zn1 Zn 0.01022(7) 0.95572(6) 0.27437(6) 0.0397(3) Uani 1 1 d .
Zn2 Zn 0.36520(7) 1.25154(7) 0.68214(6) 0.0509(3) Uani 1 1 d .
C1 C 0.2573(7) 1.1403(6) 0.4245(6) 0.0543(11) Uani 1 1 d U
C2 C 0.3960(7) 1.1833(7) 0.4310(7) 0.0700(13) Uani 1 1 d U
H2A H 0.3920 1.1786 0.3566 0.084 Uiso 1 1 calc R
H2B H 0.4420 1.1280 0.4360 0.084 Uiso 1 1 calc R
C3 C 0.4786(8) 1.3081(8) 0.5320(7) 0.0754(14) Uani 1 1 d U
C4 C -0.2319(7) 0.9526(6) 0.3006(6) 0.0535(10) Uani 1 1 d U
C5 C -0.3500(7) 0.9973(6) 0.3172(7) 0.0680(12) Uani 1 1 d U
H5A H -0.3317 1.0485 0.4020 0.082 Uiso 1 1 calc R
H5B H -0.3566 1.0469 0.2831 0.082 Uiso 1 1 calc R
C6 C -0.4832(8) 0.9074(8) 0.2658(8) 0.0732(12) Uani 1 1 d U
C7 C 0.1865(6) 0.8169(5) 0.3210(6) 0.0465(15) Uani 1 1 d .
H7A H 0.2414 0.8328 0.2834 0.056 Uiso 1 1 calc R
C8 C 0.2000(6) 0.7519(6) 0.3722(6) 0.0484(15) Uani 1 1 d .
H8A H 0.2654 0.7151 0.3767 0.058 Uiso 1 1 calc R
C9 C 0.0287(6) 0.8142(5) 0.3924(5) 0.0418(14) Uani 1 1 d .
H9A H -0.0450 0.8279 0.4141 0.050 Uiso 1 1 calc R
C10 C 0.1648(7) 0.1554(6) -0.0178(6) 0.0586(18) Uani 1 1 d .
H10A H 0.2418 0.1617 -0.0358 0.070 Uiso 1 1 calc R
C11 C 0.1579(8) 0.1838(7) 0.0891(6) 0.067(2) Uani 1 1 d .
H11A H 0.2286 0.2136 0.1585 0.080 Uiso 1 1 calc R
C12 C -0.0409(7) 0.1194(5) -0.0366(5) 0.0449(14) Uani 1 1 d .
H12A H -0.1322 0.0968 -0.0687 0.054 Uiso 1 1 calc R
C13 C 0.0727(8) 0.6927(5) 0.4825(6) 0.0566(18) Uani 1 1 d .
H13A H -0.0015 0.7111 0.5080 0.068 Uiso 1 1 calc R
H13B H 0.1489 0.7239 0.5530 0.068 Uiso 1 1 calc R
C14 C 0.0430(7) 0.5577(5) 0.4053(5) 0.0447(15) Uani 1 1 d .
C15 C 0.1389(7) 0.5039(6) 0.4202(6) 0.0533(16) Uani 1 1 d .
H15A H 0.2200 0.5494 0.4803 0.064 Uiso 1 1 calc R
C16 C 0.1143(8) 0.3823(6) 0.3458(6) 0.0572(17) Uani 1 1 d .
H16A H 0.1801 0.3473 0.3553 0.069 Uiso 1 1 calc R
C17 C -0.0065(7) 0.3125(5) 0.2577(5) 0.0432(14) Uani 1 1 d .
C18 C -0.1033(7) 0.3657(6) 0.2468(6) 0.0574(18) Uani 1 1 d .
H18A H -0.1859 0.3197 0.1893 0.069 Uiso 1 1 calc R
C19 C -0.0785(8) 0.4882(6) 0.3212(6) 0.0608(18) Uani 1 1 d .
H19A H -0.1452 0.5230 0.3136 0.073 Uiso 1 1 calc R
C20 C -0.0308(8) 0.1805(5) 0.1719(6) 0.0581(19) Uani 1 1 d .
H20A H 0.0077 0.1458 0.2155 0.070 Uiso 1 1 calc R
H20B H -0.1248 0.1409 0.1357 0.070 Uiso 1 1 calc R
C21 C 0.4059(7) 1.5173(6) 0.8471(7) 0.0591(18) Uani 1 1 d .
H21A H 0.4439 1.5399 0.8030 0.071 Uiso 1 1 calc R
C22 C 0.3926(7) 1.5932(6) 0.9513(7) 0.0615(19) Uani 1 1 d .
H22A H 0.4196 1.6760 0.9920 0.074 Uiso 1 1 calc R
C23 C 0.3107(7) 1.4104(6) 0.9020(6) 0.0526(16) Uani 1 1 d .
H23A H 0.2701 1.3455 0.9043 0.063 Uiso 1 1 calc R
C24 C 0.2850(6) 1.5623(7) 1.0880(6) 0.0622(19) Uani 1 1 d .
H24A H 0.3235 1.6475 1.1431 0.075 Uiso 1 1 calc R
H24B H 0.3123 1.5224 1.1296 0.075 Uiso 1 1 calc R
C25 C 0.1362(6) 1.5317(5) 1.0450(5) 0.0469(15) Uani 1 1 d .
C26 C 0.0611(7) 1.4469(7) 1.0537(7) 0.0645(19) Uani 1 1 d .
H26A H 0.1015 1.4103 1.0900 0.077 Uiso 1 1 calc R
C27 C 0.0742(8) 1.5849(6) 0.9910(7) 0.067(2) Uani 1 1 d .
H27A H 0.1244 1.6430 0.9847 0.081 Uiso 1 1 calc R
N1 N 0.0772(5) 0.8561(4) 0.3335(4) 0.0397(11) Uani 1 1 d .
N2 N 0.0985(5) 0.7504(4) 0.4165(4) 0.0435(12) Uani 1 1 d .
N3 N 0.0393(5) 0.1152(4) -0.0969(4) 0.0441(12) Uani 1 1 d .
N4 N 0.0268(6) 0.1607(4) 0.0777(4) 0.0488(13) Uani 1 1 d .
N5 N 0.3551(5) 1.4021(5) 0.8159(5) 0.0498(13) Uani 1 1 d .
N6 N 0.3319(5) 1.5238(5) 0.9847(5) 0.0541(14) Uani 1 1 d .
O1 O 0.1724(4) 1.0803(4) 0.3218(4) 0.0539(10) Uani 1 1 d U
O1W O 0.4560(9) 1.3779(7) 0.3109(6) 0.135(3) Uani 1 1 d .
H1WA H 0.4147 1.4273 0.3109 0.162 Uiso 1 1 d RD
H1WB H 0.5378 1.4135 0.3474 0.162 Uiso 1 1 d RD
O2 O 0.2309(4) 1.1600(4) 0.5169(4) 0.0535(10) Uani 1 1 d U
O2W O -0.6479(8) 0.9404(8) 0.0162(8) 0.146(3) Uani 1 1 d .
H2WA H -0.6733 0.8755 0.0136 0.175 Uiso 1 1 d RD
H2WB H -0.6732 0.9710 0.0762 0.175 Uiso 1 1 d RD
O3 O 0.4794(5) 1.3420(5) 0.6340(5) 0.0785(14) Uani 1 1 d U
O3W O -0.5133(10) 1.1828(9) 0.1022(11) 0.197(5) Uani 1 1 d .
H3WA H -0.5686 1.1293 0.1003 0.236 Uiso 1 1 d RD
H3WB H -0.4507 1.1667 0.0757 0.236 Uiso 1 1 d RD
O4 O 0.5510(6) 1.3679(6) 0.5094(6) 0.111(2) Uani 1 1 d U
O5 O -0.1323(4) 1.0255(4) 0.3128(4) 0.0550(10) Uani 1 1 d U
O6 O -0.2348(4) 0.8501(4) 0.2745(4) 0.0521(9) Uani 1 1 d U
O7 O -0.4946(5) 0.8264(5) 0.2873(5) 0.0755(12) Uani 1 1 d U
O8 O -0.5806(6) 0.9181(6) 0.2087(6) 0.1026(17) Uani 1 1 d U
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O5 Zn1 O1 111.19(19) . .
O5 Zn1 N1 123.92(19) . .
O1 Zn1 N1 102.9(2) . .
O5 Zn1 N3 103.4(2) . 2_565
O1 Zn1 N3 96.9(2) . 2_565
N1 Zn1 N3 115.37(19) . 2_565
O7 Zn2 N5 120.5(2) 2_576 .
O7 Zn2 O2 115.7(2) 2_576 .
N5 Zn2 O2 123.2(2) . .
O7 Zn2 O3 94.1(3) 2_576 .
N5 Zn2 O3 92.6(2) . .
O2 Zn2 O3 90.6(2) . .
O7 Zn2 O6 87.3(2) 2_576 2_576
N5 Zn2 O6 88.71(19) . 2_576
O2 Zn2 O6 86.59(18) . 2_576
O3 Zn2 O6 177.22(19) . 2_576
O1 C1 O2 123.0(6) . .
O1 C1 C2 115.9(6) . .
O2 C1 C2 121.0(6) . .
C1 C2 C3 117.9(6) . .
C1 C2 H2A 107.8 . .
C3 C2 H2A 107.8 . .
C1 C2 H2B 107.8 . .
C3 C2 H2B 107.8 . .
H2A C2 H2B 107.2 . .
O4 C3 O3 122.4(7) . .
O4 C3 C2 117.7(7) . .
O3 C3 C2 119.6(7) . .
O6 C4 O5 122.5(6) . .
O6 C4 C5 121.1(6) . .
O5 C4 C5 116.3(6) . .
C6 C5 C4 118.7(6) . .
C6 C5 H5A 107.6 . .
C4 C5 H5A 107.6 . .
C6 C5 H5B 107.6 . .
C4 C5 H5B 107.6 . .
H5A C5 H5B 107.1 . .
O8 C6 O7 120.5(8) . .
O8 C6 C5 120.4(9) . .
O7 C6 C5 118.9(8) . .
C8 C7 N1 108.7(5) . .
C8 C7 H7A 125.7 . .
N1 C7 H7A 125.7 . .
C7 C8 N2 106.8(5) . .
C7 C8 H8A 126.6 . .
N2 C8 H8A 126.6 . .
N1 C9 N2 111.3(5) . .
N1 C9 H9A 124.4 . .
N2 C9 H9A 124.4 . .
C11 C10 N3 108.8(7) . .
C11 C10 H10A 125.6 . .
N3 C10 H10A 125.6 . .
C10 C11 N4 107.2(6) . .
C10 C11 H11A 126.4 . .
N4 C11 H11A 126.4 . .
N3 C12 N4 110.8(6) . .
N3 C12 H12A 124.6 . .
N4 C12 H12A 124.6 . .
N2 C13 C14 111.1(5) . .
N2 C13 H13A 109.4 . .
C14 C13 H13A 109.4 . .
N2 C13 H13B 109.4 . .
C14 C13 H13B 109.4 . .
H13A C13 H13B 108.0 . .
C19 C14 C15 119.0(6) . .
C19 C14 C13 120.8(6) . .
C15 C14 C13 120.2(6) . .
C14 C15 C16 120.2(6) . .
C14 C15 H15A 119.9 . .
C16 C15 H15A 119.9 . .
C17 C16 C15 121.0(6) . .
C17 C16 H16A 119.5 . .
C15 C16 H16A 119.5 . .
C18 C17 C16 118.6(6) . .
C18 C17 C20 120.5(6) . .
C16 C17 C20 120.9(6) . .
C17 C18 C19 120.5(6) . .
C17 C18 H18A 119.7 . .
C19 C18 H18A 119.7 . .
C14 C19 C18 120.6(7) . .
C14 C19 H19A 119.7 . .
C18 C19 H19A 119.7 . .
N4 C20 C17 111.3(5) . .
N4 C20 H20A 109.4 . .
C17 C20 H20A 109.4 . .
N4 C20 H20B 109.4 . .
C17 C20 H20B 109.4 . .
H20A C20 H20B 108.0 . .
C22 C21 N5 110.0(6) . .
C22 C21 H21A 125.0 . .
N5 C21 H21A 125.0 . .
C21 C22 N6 105.9(6) . .
C21 C22 H22A 127.0 . .
N6 C22 H22A 127.0 . .
N5 C23 N6 111.1(6) . .
N5 C23 H23A 124.4 . .
N6 C23 H23A 124.4 . .
N6 C24 C25 109.6(5) . .
N6 C24 H24A 109.7 . .
C25 C24 H24A 109.7 . .
N6 C24 H24B 109.7 . .
C25 C24 H24B 109.7 . .
H24A C24 H24B 108.2 . .
C26 C25 C27 118.9(6) . .
C26 C25 C24 120.5(7) . .
C27 C25 C24 120.5(7) . .
C25 C26 C27 120.3(7) . 2_587
C25 C26 H26A 119.8 . .
C27 C26 H26A 119.8 2_587 .
C26 C27 C25 120.8(7) 2_587 .
C26 C27 H27A 119.6 2_587 .
C25 C27 H27A 119.6 . .
C9 N1 C7 105.9(5) . .
C9 N1 Zn1 128.0(4) . .
C7 N1 Zn1 126.1(4) . .
C9 N2 C8 107.4(5) . .
C9 N2 C13 125.3(5) . .
C8 N2 C13 127.3(6) . .
C12 N3 C10 106.5(5) . .
C12 N3 Zn1 127.2(4) . 2_565
C10 N3 Zn1 125.9(4) . 2_565
C12 N4 C11 106.6(5) . .
C12 N4 C20 125.7(6) . .
C11 N4 C20 127.6(6) . .
C23 N5 C21 105.1(5) . .
C23 N5 Zn2 125.9(4) . .
C21 N5 Zn2 128.6(5) . .
C23 N6 C22 107.9(6) . .
C23 N6 C24 124.0(6) . .
C22 N6 C24 128.0(6) . .
C1 O1 Zn1 124.4(4) . .
H1WA O1W H1WB 110.1 . .
C1 O2 Zn2 124.1(4) . .
H2WA O2W H2WB 85.0 . .
C3 O3 Zn2 126.0(5) . .
H3WA O3W H3WB 120.4 . .
C4 O5 Zn1 113.8(4) . .
C4 O6 Zn2 122.3(4) . 2_576
C6 O7 Zn2 129.5(5) . 2_576
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O5 1.972(4) .
Zn1 O1 1.979(4) .
Zn1 N1 1.991(5) .
Zn1 N3 2.018(5) 2_565
Zn2 O7 1.954(6) 2_576
Zn2 N5 2.009(5) .
Zn2 O2 2.014(4) .
Zn2 O3 2.023(5) .
Zn2 O6 2.183(4) 2_576
C1 O1 1.257(8) .
C1 O2 1.261(8) .
C1 C2 1.505(9) .
C2 C3 1.517(10) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 O4 1.228(9) .
C3 O3 1.231(9) .
C4 O6 1.232(7) .
C4 O5 1.269(8) .
C4 C5 1.515(9) .
C5 C6 1.509(11) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C6 O8 1.236(10) .
C6 O7 1.240(10) .
C7 C8 1.345(9) .
C7 N1 1.384(8) .
C7 H7A 0.9300 .
C8 N2 1.376(8) .
C8 H8A 0.9300 .
C9 N1 1.323(7) .
C9 N2 1.324(8) .
C9 H9A 0.9300 .
C10 C11 1.336(10) .
C10 N3 1.375(9) .
C10 H10A 0.9300 .
C11 N4 1.376(10) .
C11 H11A 0.9300 .
C12 N3 1.316(8) .
C12 N4 1.342(8) .
C12 H12A 0.9300 .
C13 N2 1.471(8) .
C13 C14 1.527(8) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 C19 1.369(9) .
C14 C15 1.384(9) .
C15 C16 1.385(9) .
C15 H15A 0.9300 .
C16 C17 1.382(10) .
C16 H16A 0.9300 .
C17 C18 1.375(9) .
C17 C20 1.518(8) .
C18 C19 1.395(9) .
C18 H18A 0.9300 .
C19 H19A 0.9300 .
C20 N4 1.478(8) .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C21 C22 1.349(10) .
C21 N5 1.369(8) .
C21 H21A 0.9300 .
C22 N6 1.359(9) .
C22 H22A 0.9300 .
C23 N5 1.323(8) .
C23 N6 1.332(8) .
C23 H23A 0.9300 .
C24 N6 1.484(9) .
C24 C25 1.517(9) .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C25 C26 1.364(9) .
C25 C27 1.379(10) .
C26 C27 1.378(10) 2_587
C26 H26A 0.9300 .
C27 C26 1.378(10) 2_587
C27 H27A 0.9300 .
N3 Zn1 2.018(5) 2_565
O1W H1WA 0.8500 .
O1W H1WB 0.8500 .
O2W H2WA 0.8499 .
O2W H2WB 0.8500 .
O3W H3WA 0.8500 .
O3W H3WB 0.8500 .
O6 Zn2 2.183(4) 2_576
O7 Zn2 1.954(6) 2_576
