#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/64/2226419.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_2226419
loop_
_publ_author_name
'Zhang, Jie'
'Xu, Wei'
_publ_section_title
;
 catena-Poly[[[(2-phenylacetato-κO)zinc(II)]bis[μ-4,4'-(disulfanediyl)dipyridine-κ²N:N']]
 monohydrate]
;
_journal_coeditor_code           ER2078
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m788
_journal_page_last               m789
_journal_paper_doi               10.1107/S1600536810021331
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Zn (C8 H7 O2)2 (C10 H8 N2 S2)2], H2 O'
_chemical_formula_moiety         'C36 H30 N4 O4 S4 Zn, H2 O'
_chemical_formula_sum            'C36 H32 N4 O5 S4 Zn'
_chemical_formula_weight         794.27
_chemical_name_systematic
;
catena-Poly[[[(2-phenylacetato-κO)zinc(II)]bis[μ-4,4'-
(disulfanediyl)dipyridine-κ²N:N']] monohydrate]
;
_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                90.38(3)
_cell_angle_beta                 98.88(3)
_cell_angle_gamma                115.89(3)
_cell_formula_units_Z            2
_cell_length_a                   9.851(2)
_cell_length_b                   11.130(2)
_cell_length_c                   18.319(4)
_cell_measurement_reflns_used    16701
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.07
_cell_volume                     1779.1(8)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       '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  0.0380
_diffrn_reflns_av_sigmaI/netI    0.0460
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            16701
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.07
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.974
_exptl_absorpt_correction_T_max  0.701
_exptl_absorpt_correction_T_min  0.623
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             820
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.36
_refine_diff_density_max         0.434
_refine_diff_density_min         -0.340
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         7859
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0349
_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)+(0.0395P)²+0.3693P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0840
_refine_ls_wR_factor_ref         0.0923
_reflns_number_gt                6036
_reflns_number_total             7859
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            er2078.cif
_cod_data_source_block           I
_cod_original_cell_volume        1779.0(6)
_cod_original_sg_symbol_Hall     '-P 1 '
_cod_database_code               2226419
_cod_database_fobs_code          2226419
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 Zn 0.42078(3) 0.23364(2) 0.254511(13) 0.03328(8) Uani d . 1 . .
N N1 0.21801(19) 0.10323(18) 0.17515(9) 0.0351(4) Uani d . 1 . .
C C1 0.1234(2) 0.1508(2) 0.14209(11) 0.0353(5) Uani d . 1 . .
H H1A 0.1526 0.2422 0.1492 0.042 Uiso calc R 1 . .
C C2 -0.0162(2) 0.0710(2) 0.09761(12) 0.0355(5) Uani d . 1 . .
H H2A -0.0790 0.1081 0.0755 0.043 Uiso calc R 1 . .
C C3 -0.0604(2) -0.0650(2) 0.08669(11) 0.0336(5) Uani d . 1 . .
C C4 0.0375(3) -0.1155(2) 0.12028(14) 0.0457(6) Uani d . 1 . .
H H4A 0.0115 -0.2064 0.1141 0.055 Uiso calc R 1 . .
C C5 0.1747(3) -0.0276(2) 0.16317(14) 0.0463(6) Uani d . 1 . .
H H5A 0.2407 -0.0617 0.1850 0.056 Uiso calc R 1 . .
S S1 -0.24164(6) -0.16230(6) 0.03032(3) 0.03988(14) Uani d . 1 . .
S S2 -0.24204(6) -0.34128(6) 0.00746(3) 0.04027(14) Uani d . 1 . .
C C6 -0.3406(2) -0.4474(2) 0.07251(11) 0.0344(5) Uani d . 1 . .
C C7 -0.3961(3) -0.4103(2) 0.12877(13) 0.0476(6) Uani d . 1 . .
H H7A -0.3824 -0.3226 0.1357 0.057 Uiso calc R 1 . .
C C8 -0.4725(3) -0.5053(2) 0.17481(13) 0.0466(6) Uani d . 1 . .
H H8A -0.5116 -0.4795 0.2118 0.056 Uiso calc R 1 . .
N N2 -0.4932(2) -0.63104(18) 0.16917(9) 0.0339(4) Uani d . 1 . .
C C9 -0.4425(2) -0.6675(2) 0.11302(12) 0.0377(5) Uani d . 1 . .
H H9A -0.4595 -0.7563 0.1069 0.045 Uiso calc R 1 . .
C C10 -0.3665(2) -0.5801(2) 0.06409(12) 0.0377(5) Uani d . 1 . .
H H10A -0.3330 -0.6094 0.0260 0.045 Uiso calc R 1 . .
N N3 0.61670(19) 0.37405(18) 0.33457(10) 0.0355(4) Uani d . 1 . .
C C11 0.5949(2) 0.4081(2) 0.40060(12) 0.0358(5) Uani d . 1 . .
H H11A 0.4977 0.3640 0.4128 0.043 Uiso calc R 1 . .
C C12 0.7090(2) 0.5050(2) 0.45119(12) 0.0359(5) Uani d . 1 . .
H H12A 0.6889 0.5262 0.4962 0.043 Uiso calc R 1 . .
C C13 0.8547(2) 0.5704(2) 0.43370(11) 0.0335(5) Uani d . 1 . .
C C14 0.8780(2) 0.5378(2) 0.36502(12) 0.0398(5) Uani d . 1 . .
H H14A 0.9735 0.5818 0.3509 0.048 Uiso calc R 1 . .
C C15 0.7571(2) 0.4390(2) 0.31818(12) 0.0415(5) Uani d . 1 . .
H H15A 0.7740 0.4163 0.2726 0.050 Uiso calc R 1 . .
S S3 0.99682(6) 0.69153(6) 0.50235(3) 0.04202(15) Uani d . 1 . .
S S4 1.20007(6) 0.72797(6) 0.47202(3) 0.04384(15) Uani d . 1 . .
C C16 1.2462(2) 0.8675(2) 0.41869(11) 0.0339(5) Uani d . 1 . .
C C17 1.1450(2) 0.9135(2) 0.38416(12) 0.0379(5) Uani d . 1 . .
H H17A 1.0420 0.8714 0.3883 0.046 Uiso calc R 1 . .
C C18 1.2001(2) 1.0225(2) 0.34368(13) 0.0402(5) Uani d . 1 . .
H H18A 1.1317 1.0540 0.3214 0.048 Uiso calc R 1 . .
N N4 1.34608(19) 1.08651(18) 0.33422(10) 0.0357(4) Uani d . 1 . .
C C19 1.4430(2) 1.0421(2) 0.36901(12) 0.0393(5) Uani d . 1 . .
H H19A 1.5457 1.0869 0.3644 0.047 Uiso calc R 1 . .
C C20 1.3994(2) 0.9344(2) 0.41103(12) 0.0381(5) Uani d . 1 . .
H H20A 1.4707 0.9066 0.4339 0.046 Uiso calc R 1 . .
O O1 0.29666(17) 0.33877(16) 0.27800(8) 0.0414(4) Uani d . 1 . .
O O2 0.2410(2) 0.3097(2) 0.39220(9) 0.0544(5) Uani d . 1 . .
C C21 0.2319(3) 0.3518(2) 0.33031(13) 0.0389(5) Uani d . 1 . .
C C22 0.1335(4) 0.4250(4) 0.31603(16) 0.0678(9) Uani d . 1 . .
H H22A 0.0295 0.3630 0.3204 0.081 Uiso calc R 1 . .
H H22B 0.1692 0.4966 0.3551 0.081 Uiso calc R 1 . .
C C23 0.1282(3) 0.4843(3) 0.24333(15) 0.0494(6) Uani d . 1 . .
C C24 0.2307(3) 0.6123(3) 0.23429(19) 0.0666(8) Uani d . 1 . .
H H24A 0.3012 0.6656 0.2750 0.080 Uiso calc R 1 . .
C C25 0.2315(5) 0.6642(4) 0.1657(2) 0.0866(11) Uani d . 1 . .
H H25A 0.3032 0.7509 0.1605 0.104 Uiso calc R 1 . .
C C26 0.1280(6) 0.5887(6) 0.1063(2) 0.0942(13) Uani d . 1 . .
H H26A 0.1294 0.6230 0.0601 0.113 Uiso calc R 1 . .
C C27 0.0224(5) 0.4634(5) 0.1139(2) 0.0892(12) Uani d . 1 . .
H H27A -0.0500 0.4121 0.0732 0.107 Uiso calc R 1 . .
C C28 0.0224(4) 0.4120(3) 0.18197(19) 0.0687(8) Uani d . 1 . .
H H28A -0.0513 0.3259 0.1866 0.082 Uiso calc R 1 . .
O O3 0.57013(19) 0.14005(17) 0.23618(8) 0.0453(4) Uani d . 1 . .
O O4 0.5095(3) 0.0218(2) 0.12864(11) 0.0731(6) Uani d . 1 . .
C C29 0.5861(3) 0.0632(2) 0.19184(13) 0.0426(5) Uani d . 1 . .
C C30 0.7158(4) 0.0237(3) 0.21550(17) 0.0652(8) Uani d . 1 . .
H H30A 0.7119 -0.0377 0.1765 0.078 Uiso calc R 1 . .
H H30B 0.8123 0.1035 0.2188 0.078 Uiso calc R 1 . .
C C31 0.7172(3) -0.0404(3) 0.28744(15) 0.0469(6) Uani d . 1 . .
C C32 0.6281(3) -0.1760(3) 0.28977(17) 0.0618(7) Uani d . 1 . .
H H32A 0.5654 -0.2267 0.2466 0.074 Uiso calc R 1 . .
C C33 0.6295(4) -0.2379(3) 0.35429(19) 0.0706(8) Uani d . 1 . .
H H33A 0.5680 -0.3294 0.3543 0.085 Uiso calc R 1 . .
C C34 0.7211(4) -0.1654(3) 0.41871(18) 0.0663(8) Uani d . 1 . .
H H34A 0.7226 -0.2070 0.4625 0.080 Uiso calc R 1 . .
C C35 0.8096(4) -0.0319(3) 0.41752(18) 0.0669(8) Uani d . 1 . .
H H35A 0.8717 0.0182 0.4610 0.080 Uiso calc R 1 . .
C C36 0.8088(3) 0.0305(3) 0.35277(17) 0.0605(7) Uani d . 1 . .
H H36A 0.8710 0.1219 0.3532 0.073 Uiso calc R 1 . .
O O5 0.3132(3) -0.1386(2) -0.00858(12) 0.0856(7) Uani d . 1 . .
H H5C 0.3720 -0.0885 -0.0334 0.128 Uiso d . 1 . .
H H5D 0.3676 -0.1044 0.0305 0.128 Uiso d . 1 . .
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'
S S 0.1246 0.1234 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Zn N4 . 1_445 97.17(7) ?
O1 Zn N1 . . 87.04(7) ?
N4 Zn N1 1_445 . 88.63(7) ?
O1 Zn N2 . 1_665 88.99(7) ?
N4 Zn N2 1_445 1_665 173.74(7) ?
N1 Zn N2 . 1_665 90.57(7) ?
O1 Zn N3 . . 88.99(7) ?
N4 Zn N3 1_445 . 92.71(7) ?
N1 Zn N3 . . 175.94(7) ?
N2 Zn N3 1_665 . 88.51(7) ?
O1 Zn O3 . . 174.45(6) ?
N4 Zn O3 1_445 . 84.12(7) ?
N1 Zn O3 . . 98.39(7) ?
N2 Zn O3 1_665 . 89.85(7) ?
N3 Zn O3 . . 85.56(7) ?
C5 N1 C1 . . 117.18(19) ?
C5 N1 Zn . . 122.60(15) ?
C1 N1 Zn . . 119.88(15) ?
N1 C1 C2 . . 123.3(2) ?
N1 C1 H1A . . 118.4 ?
C2 C1 H1A . . 118.4 ?
C3 C2 C1 . . 118.7(2) ?
C3 C2 H2A . . 120.6 ?
C1 C2 H2A . . 120.6 ?
C2 C3 C4 . . 118.5(2) ?
C2 C3 S1 . . 116.61(17) ?
C4 C3 S1 . . 124.88(18) ?
C5 C4 C3 . . 118.4(2) ?
C5 C4 H4A . . 120.8 ?
C3 C4 H4A . . 120.8 ?
N1 C5 C4 . . 123.9(2) ?
N1 C5 H5A . . 118.1 ?
C4 C5 H5A . . 118.1 ?
C3 S1 S2 . . 104.60(9) ?
C6 S2 S1 . . 105.51(8) ?
C7 C6 C10 . . 118.0(2) ?
C7 C6 S2 . . 125.76(19) ?
C10 C6 S2 . . 116.21(16) ?
C6 C7 C8 . . 119.0(2) ?
C6 C7 H7A . . 120.5 ?
C8 C7 H7A . . 120.5 ?
N2 C8 C7 . . 123.7(2) ?
N2 C8 H8A . . 118.2 ?
C7 C8 H8A . . 118.2 ?
C8 N2 C9 . . 117.00(19) ?
C8 N2 Zn . 1_445 121.68(14) ?
C9 N2 Zn . 1_445 120.90(15) ?
N2 C9 C10 . . 123.3(2) ?
N2 C9 H9A . . 118.4 ?
C10 C9 H9A . . 118.4 ?
C9 C10 C6 . . 118.9(2) ?
C9 C10 H10A . . 120.5 ?
C6 C10 H10A . . 120.5 ?
C15 N3 C11 . . 117.28(19) ?
C15 N3 Zn . . 122.71(14) ?
C11 N3 Zn . . 119.66(14) ?
N3 C11 C12 . . 123.3(2) ?
N3 C11 H11A . . 118.4 ?
C12 C11 H11A . . 118.4 ?
C11 C12 C13 . . 118.72(19) ?
C11 C12 H12A . . 120.6 ?
C13 C12 H12A . . 120.6 ?
C14 C13 C12 . . 118.5(2) ?
C14 C13 S3 . . 125.30(17) ?
C12 C13 S3 . . 116.18(16) ?
C15 C14 C13 . . 118.6(2) ?
C15 C14 H14A . . 120.7 ?
C13 C14 H14A . . 120.7 ?
N3 C15 C14 . . 123.5(2) ?
N3 C15 H15A . . 118.2 ?
C14 C15 H15A . . 118.2 ?
C13 S3 S4 . . 105.43(8) ?
C16 S4 S3 . . 106.12(8) ?
C17 C16 C20 . . 118.5(2) ?
C17 C16 S4 . . 126.14(17) ?
C20 C16 S4 . . 115.38(17) ?
C18 C17 C16 . . 118.5(2) ?
C18 C17 H17A . . 120.7 ?
C16 C17 H17A . . 120.7 ?
N4 C18 C17 . . 124.0(2) ?
N4 C18 H18A . . 118.0 ?
C17 C18 H18A . . 118.0 ?
C19 N4 C18 . . 116.7(2) ?
C19 N4 Zn . 1_665 119.65(14) ?
C18 N4 Zn . 1_665 122.96(15) ?
N4 C19 C20 . . 123.7(2) ?
N4 C19 H19A . . 118.2 ?
C20 C19 H19A . . 118.2 ?
C19 C20 C16 . . 118.6(2) ?
C19 C20 H20A . . 120.7 ?
C16 C20 H20A . . 120.7 ?
C21 O1 Zn . . 137.60(16) ?
O2 C21 O1 . . 126.2(2) ?
O2 C21 C22 . . 116.3(2) ?
O1 C21 C22 . . 117.5(2) ?
C23 C22 C21 . . 117.5(2) ?
C23 C22 H22A . . 107.9 ?
C21 C22 H22A . . 107.9 ?
C23 C22 H22B . . 107.9 ?
C21 C22 H22B . . 107.9 ?
H22A C22 H22B . . 107.2 ?
C24 C23 C28 . . 116.9(3) ?
C24 C23 C22 . . 121.5(3) ?
C28 C23 C22 . . 121.6(3) ?
C23 C24 C25 . . 121.4(3) ?
C23 C24 H24A . . 119.3 ?
C25 C24 H24A . . 119.3 ?
C26 C25 C24 . . 119.9(4) ?
C26 C25 H25A . . 120.1 ?
C24 C25 H25A . . 120.1 ?
C25 C26 C27 . . 120.2(4) ?
C25 C26 H26A . . 119.9 ?
C27 C26 H26A . . 119.9 ?
C26 C27 C28 . . 119.8(4) ?
C26 C27 H27A . . 120.1 ?
C28 C27 H27A . . 120.1 ?
C23 C28 C27 . . 121.9(3) ?
C23 C28 H28A . . 119.1 ?
C27 C28 H28A . . 119.1 ?
C29 O3 Zn . . 143.09(17) ?
O4 C29 O3 . . 125.0(2) ?
O4 C29 C30 . . 117.4(2) ?
O3 C29 C30 . . 117.5(2) ?
C31 C30 C29 . . 117.2(2) ?
C31 C30 H30A . . 108.0 ?
C29 C30 H30A . . 108.0 ?
C31 C30 H30B . . 108.0 ?
C29 C30 H30B . . 108.0 ?
H30A C30 H30B . . 107.3 ?
C36 C31 C32 . . 117.1(3) ?
C36 C31 C30 . . 122.5(3) ?
C32 C31 C30 . . 120.3(3) ?
C33 C32 C31 . . 121.7(3) ?
C33 C32 H32A . . 119.2 ?
C31 C32 H32A . . 119.2 ?
C34 C33 C32 . . 120.3(3) ?
C34 C33 H33A . . 119.9 ?
C32 C33 H33A . . 119.9 ?
C35 C34 C33 . . 118.9(3) ?
C35 C34 H34A . . 120.6 ?
C33 C34 H34A . . 120.6 ?
C34 C35 C36 . . 120.9(3) ?
C34 C35 H35A . . 119.5 ?
C36 C35 H35A . . 119.5 ?
C31 C36 C35 . . 121.1(3) ?
C31 C36 H36A . . 119.5 ?
C35 C36 H36A . . 119.5 ?
H5C O5 H5D . . 95.1 ?
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
Zn O1 . 2.1105(15) ?
Zn N4 1_445 2.160(2) ?
Zn N1 . 2.180(2) ?
Zn N2 1_665 2.1808(19) ?
Zn N3 . 2.186(2) ?
Zn O3 . 2.2019(16) ?
N1 C5 . 1.332(3) ?
N1 C1 . 1.333(3) ?
C1 C2 . 1.386(3) ?
C1 H1A . 0.9300 ?
C2 C3 . 1.383(3) ?
C2 H2A . 0.9300 ?
C3 C4 . 1.385(3) ?
C3 S1 . 1.776(2) ?
C4 C5 . 1.381(3) ?
C4 H4A . 0.9300 ?
C5 H5A . 0.9300 ?
S1 S2 . 2.0311(10) ?
S2 C6 . 1.770(2) ?
C6 C7 . 1.377(3) ?
C6 C10 . 1.387(3) ?
C7 C8 . 1.381(3) ?
C7 H7A . 0.9300 ?
C8 N2 . 1.324(3) ?
C8 H8A . 0.9300 ?
N2 C9 . 1.343(3) ?
N2 Zn 1_445 2.1808(19) ?
C9 C10 . 1.376(3) ?
C9 H9A . 0.9300 ?
C10 H10A . 0.9300 ?
N3 C15 . 1.335(3) ?
N3 C11 . 1.341(3) ?
C11 C12 . 1.375(3) ?
C11 H11A . 0.9300 ?
C12 C13 . 1.387(3) ?
C12 H12A . 0.9300 ?
C13 C14 . 1.387(3) ?
C13 S3 . 1.773(2) ?
C14 C15 . 1.376(3) ?
C14 H14A . 0.9300 ?
C15 H15A . 0.9300 ?
S3 S4 . 2.0294(10) ?
S4 C16 . 1.764(2) ?
C16 C17 . 1.382(3) ?
C16 C20 . 1.392(3) ?
C17 C18 . 1.371(3) ?
C17 H17A . 0.9300 ?
C18 N4 . 1.338(3) ?
C18 H18A . 0.9300 ?
N4 C19 . 1.338(3) ?
N4 Zn 1_665 2.160(2) ?
C19 C20 . 1.371(3) ?
C19 H19A . 0.9300 ?
C20 H20A . 0.9300 ?
O1 C21 . 1.270(2) ?
O2 C21 . 1.235(3) ?
C21 C22 . 1.512(4) ?
C22 C23 . 1.494(4) ?
C22 H22A . 0.9700 ?
C22 H22B . 0.9700 ?
C23 C24 . 1.369(4) ?
C23 C28 . 1.375(4) ?
C24 C25 . 1.387(5) ?
C24 H24A . 0.9300 ?
C25 C26 . 1.351(6) ?
C25 H25A . 0.9300 ?
C26 C27 . 1.351(6) ?
C26 H26A . 0.9300 ?
C27 C28 . 1.376(5) ?
C27 H27A . 0.9300 ?
C28 H28A . 0.9300 ?
O3 C29 . 1.251(3) ?
O4 C29 . 1.242(3) ?
C29 C30 . 1.528(4) ?
C30 C31 . 1.504(4) ?
C30 H30A . 0.9700 ?
C30 H30B . 0.9700 ?
C31 C36 . 1.379(4) ?
C31 C32 . 1.380(4) ?
C32 C33 . 1.373(4) ?
C32 H32A . 0.9300 ?
C33 C34 . 1.372(4) ?
C33 H33A . 0.9300 ?
C34 C35 . 1.357(4) ?
C34 H34A . 0.9300 ?
C35 C36 . 1.379(4) ?
C35 H35A . 0.9300 ?
C36 H36A . 0.9300 ?
O5 H5C . 0.8098 ?
O5 H5D . 0.8029 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_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
O5 H5c O4 . . 2_655 0.81 2.20 2.970(3) 158 y
O5 H5d O4 . . 1_555 0.80 2.15 2.945(3) 169 y
