#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/24/2222467.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_2222467
loop_
_publ_author_name
'Sattarzadeh, Elham'
'Mohammadnezhad, Gholamhossein'
'Amini, Mostafa M.'
'Ng, Seik Weng'
_publ_section_title
;Bis(acetato-κO)bis(μ₃-quinolin-8-olato-κ⁴N,O:O:O)tetrakis(μ₂-quinolin-8-olato-κ³N,O:O)tetrazinc(II)
 dihydrate
;
_journal_coeditor_code           TK2455
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m712
_journal_page_last               m713
_journal_paper_doi               10.1107/S1600536809020157
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Zn4 (C9 H6 N O)6 (C2 H3 O2)2], 2H2 O'
_chemical_formula_moiety         'C58 H46 N6 O12 Zn4'
_chemical_formula_sum            'C58 H46 N6 O12 Zn4'
_chemical_formula_weight         1280.49
_chemical_name_systematic
;
Bis(acetato-κO)bis(μ₃-quinolin-8-olato-
κ⁴N,O:O:O)tetrakis(μ₂-quinolin-8-olato-
κ³N,O:O)tetrazinc(II) dihydrate
;
_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                111.070(2)
_cell_angle_beta                 107.740(2)
_cell_angle_gamma                112.579(2)
_cell_formula_units_Z            1
_cell_length_a                   11.3313(3)
_cell_length_b                   11.8367(3)
_cell_length_c                   13.5379(3)
_cell_measurement_reflns_used    2730
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.7
_cell_measurement_theta_min      2.3
_cell_volume                     1342.16(9)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       ω
_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  0.037
_diffrn_reflns_av_sigmaI/netI    0.062
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12632
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         1.9
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.836
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.657
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             652
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.63
_refine_diff_density_min         -0.44
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.00
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         6146
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.00
_refine_ls_R_factor_all          0.067
_refine_ls_R_factor_gt           0.039
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0512P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.090
_refine_ls_wR_factor_ref         0.102
_reflns_number_gt                4418
_reflns_number_total             6146
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            tk2455.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.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' 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.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' 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_original_cell_volume        1342.16(6)
_cod_database_code               2222467
_cod_database_fobs_code          2222467
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 Zn1 0.73984(4) 0.30627(4) 0.26111(3) 0.01608(10) Uani d . 1 . .
Zn Zn2 0.97306(4) 0.63077(4) 0.52018(3) 0.01623(10) Uani d . 1 . .
O O1 0.8598(2) 0.5204(2) 0.32955(19) 0.0198(5) Uani d . 1 . .
O O2 0.8541(2) 0.4092(2) 0.46797(19) 0.0163(4) Uani d . 1 . .
O O3 0.8952(2) 0.2597(2) 0.28947(19) 0.0186(5) Uani d . 1 . .
O O4 0.5060(3) 0.3123(3) 0.1537(2) 0.0303(6) Uani d . 1 . .
O O5 0.6110(2) 0.2083(2) 0.0791(2) 0.0209(5) Uani d . 1 . .
O O1W 0.5348(9) 0.5762(6) 0.1876(6) 0.090(3) Uani d PU 0.80(2) A 1
H H1W1 0.5392 0.5080 0.1901 0.135 Uiso d PR 0.80(2) A 1
H H1W2 0.4513 0.5621 0.1737 0.135 Uiso d PR 0.80(2) A 1
O O1W' 0.463(4) 0.542(3) 0.223(2) 0.092(12) Uani d PU 0.20(2) A 2
H H1W3 0.4545 0.4638 0.1826 0.139 Uiso d PR 0.20(2) A 2
H H1W4 0.4981 0.5977 0.2003 0.139 Uiso d PR 0.20(2) A 2
N N1 1.0559(3) 0.8045(3) 0.4946(2) 0.0182(6) Uani d . 1 . .
N N2 0.5909(3) 0.1627(3) 0.2853(2) 0.0178(6) Uani d . 1 . .
N N3 1.1687(3) 0.3302(3) 0.4247(2) 0.0174(6) Uani d . 1 . .
C C1 1.1537(3) 0.9450(4) 0.5797(3) 0.0232(7) Uani d . 1 . .
H H1A 1.1990 0.9756 0.6641 0.028 Uiso calc R 1 . .
C C2 1.1928(4) 1.0508(4) 0.5495(3) 0.0276(8) Uani d . 1 . .
H H2A 1.2638 1.1509 0.6124 0.033 Uiso calc R 1 . .
C C3 1.1272(4) 1.0069(4) 0.4285(4) 0.0284(8) Uani d . 1 . .
H H3 1.1520 1.0772 0.4069 0.034 Uiso calc R 1 . .
C C4 1.0221(4) 0.8573(4) 0.3345(3) 0.0241(7) Uani d . 1 . .
C C5 0.9514(4) 0.8022(4) 0.2072(3) 0.0316(8) Uani d . 1 . .
H H5 0.9698 0.8670 0.1795 0.038 Uiso calc R 1 . .
C C6 0.8564(4) 0.6556(4) 0.1240(3) 0.0329(9) Uani d . 1 . .
H H6 0.8110 0.6192 0.0383 0.040 Uiso calc R 1 . .
C C7 0.8239(4) 0.5569(4) 0.1620(3) 0.0267(8) Uani d . 1 . .
H H7 0.7578 0.4554 0.1016 0.032 Uiso calc R 1 . .
C C8 0.8863(3) 0.6050(3) 0.2849(3) 0.0202(7) Uani d . 1 . .
C C9 0.9897(3) 0.7585(3) 0.3730(3) 0.0177(6) Uani d . 1 . .
C C10 0.4661(3) 0.0363(4) 0.1931(3) 0.0229(7) Uani d . 1 . .
H H10 0.4467 0.0028 0.1112 0.028 Uiso calc R 1 . .
C C11 0.3616(4) -0.0494(4) 0.2128(3) 0.0258(8) Uani d . 1 . .
H H11 0.2737 -0.1402 0.1449 0.031 Uiso calc R 1 . .
C C12 0.3862(3) -0.0027(4) 0.3285(3) 0.0234(7) Uani d . 1 . .
H H12 0.3139 -0.0592 0.3416 0.028 Uiso calc R 1 . .
C C13 0.5199(3) 0.1307(3) 0.4303(3) 0.0198(7) Uani d . 1 . .
C C14 0.5559(4) 0.1872(4) 0.5534(3) 0.0237(7) Uani d . 1 . .
H H14 0.4878 0.1370 0.5730 0.028 Uiso calc R 1 . .
C C15 0.6902(4) 0.3157(4) 0.6457(3) 0.0233(7) Uani d . 1 . .
H H15 0.7142 0.3536 0.7290 0.028 Uiso calc R 1 . .
C C16 0.7934(3) 0.3927(3) 0.6193(3) 0.0196(7) Uani d . 1 . .
H H16 0.8864 0.4800 0.6852 0.024 Uiso calc R 1 . .
C C17 0.7617(3) 0.3435(3) 0.5006(3) 0.0164(6) Uani d . 1 . .
C C18 0.6216(3) 0.2095(3) 0.4029(3) 0.0168(6) Uani d . 1 . .
C C19 1.3027(3) 0.3629(3) 0.4935(3) 0.0228(7) Uani d . 1 . .
H H19 1.3424 0.4049 0.5797 0.027 Uiso calc R 1 . .
C C20 1.3880(4) 0.3375(3) 0.4430(3) 0.0234(7) Uani d . 1 . .
H H20 1.4818 0.3580 0.4943 0.028 Uiso calc R 1 . .
C C21 1.3372(4) 0.2840(4) 0.3216(3) 0.0265(8) Uani d . 1 . .
H H21 1.3965 0.2700 0.2881 0.032 Uiso calc R 1 . .
C C22 1.1942(4) 0.2489(4) 0.2443(3) 0.0250(7) Uani d . 1 . .
C C23 1.1331(4) 0.1976(5) 0.1187(3) 0.0376(10) Uani d . 1 . .
H H23 1.1877 0.1843 0.0795 0.045 Uiso calc R 1 . .
C C24 0.9941(4) 0.1666(5) 0.0524(3) 0.0389(10) Uani d . 1 . .
H H24 0.9531 0.1312 -0.0330 0.047 Uiso calc R 1 . .
C C25 0.9106(4) 0.1857(4) 0.1075(3) 0.0282(8) Uani d . 1 . .
H H25 0.8143 0.1625 0.0588 0.034 Uiso calc R 1 . .
C C26 0.9662(3) 0.2371(3) 0.2302(3) 0.0197(7) Uani d . 1 . .
C C27 1.1122(3) 0.2711(3) 0.3013(3) 0.0181(6) Uani d . 1 . .
C C28 0.5110(4) 0.2375(4) 0.0656(3) 0.0255(8) Uani d . 1 . .
C C29 0.3962(4) 0.1727(5) -0.0659(4) 0.0422(10) Uani d . 1 . .
H H29A 0.3284 0.2048 -0.0657 0.063 Uiso calc R 1 . .
H H29B 0.3393 0.0662 -0.1102 0.063 Uiso calc R 1 . .
H H29C 0.4466 0.2050 -0.1070 0.063 Uiso calc R 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'
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
O5 Zn1 O1 . . 106.13(9) ?
O5 Zn1 O3 . . 107.95(9) ?
O1 Zn1 O3 . . 102.85(9) ?
O5 Zn1 N2 . . 97.79(9) ?
O1 Zn1 N2 . . 138.81(10) ?
O3 Zn1 N2 . . 100.90(9) ?
O5 Zn1 O2 . . 171.45(8) ?
O1 Zn1 O2 . . 76.48(8) ?
O3 Zn1 O2 . . 79.00(8) ?
N2 Zn1 O2 . . 75.65(9) ?
O1 Zn2 O3 . 2_766 174.06(8) ?
O1 Zn2 N3 . 2_766 106.56(9) ?
O3 Zn2 N3 2_766 2_766 79.38(9) ?
O1 Zn2 N1 . . 79.00(9) ?
O3 Zn2 N1 2_766 . 100.41(9) ?
N3 Zn2 N1 2_766 . 97.67(10) ?
O1 Zn2 O2 . . 78.13(8) ?
O3 Zn2 O2 2_766 . 101.96(8) ?
N3 Zn2 O2 2_766 . 92.21(9) ?
N1 Zn2 O2 . . 156.85(9) ?
O1 Zn2 O2 . 2_766 94.12(8) ?
O3 Zn2 O2 2_766 2_766 80.07(8) ?
N3 Zn2 O2 2_766 2_766 156.41(9) ?
N1 Zn2 O2 . 2_766 97.33(8) ?
O2 Zn2 O2 . 2_766 80.84(8) ?
C8 O1 Zn1 . . 137.0(2) ?
C8 O1 Zn2 . . 114.79(19) ?
Zn1 O1 Zn2 . . 108.21(9) ?
C17 O2 Zn2 . . 130.34(18) ?
C17 O2 Zn2 . 2_766 116.92(17) ?
Zn2 O2 Zn2 . 2_766 99.16(8) ?
C17 O2 Zn1 . . 111.59(18) ?
Zn2 O2 Zn1 . . 97.19(8) ?
Zn2 O2 Zn1 2_766 . 94.70(8) ?
C26 O3 Zn1 . . 132.98(19) ?
C26 O3 Zn2 . 2_766 113.58(18) ?
Zn1 O3 Zn2 . 2_766 105.54(9) ?
C28 O5 Zn1 . . 105.6(2) ?
H1W1 O1W H1W2 . . 110.6 ?
H1W3 O1W' H1W4 . . 108.9 ?
C1 N1 C9 . . 119.7(3) ?
C1 N1 Zn2 . . 128.3(2) ?
C9 N1 Zn2 . . 111.9(2) ?
C10 N2 C18 . . 119.5(3) ?
C10 N2 Zn1 . . 123.8(2) ?
C18 N2 Zn1 . . 116.6(2) ?
C19 N3 C27 . . 119.0(3) ?
C19 N3 Zn2 . 2_766 128.9(2) ?
C27 N3 Zn2 . 2_766 111.93(19) ?
N1 C1 C2 . . 122.3(3) ?
N1 C1 H1A . . 118.8 ?
C2 C1 H1A . . 118.8 ?
C3 C2 C1 . . 118.8(3) ?
C3 C2 H2A . . 120.6 ?
C1 C2 H2A . . 120.6 ?
C2 C3 C4 . . 120.6(3) ?
C2 C3 H3 . . 119.7 ?
C4 C3 H3 . . 119.7 ?
C5 C4 C9 . . 118.9(3) ?
C5 C4 C3 . . 124.3(3) ?
C9 C4 C3 . . 116.8(3) ?
C6 C5 C4 . . 119.7(3) ?
C6 C5 H5 . . 120.2 ?
C4 C5 H5 . . 120.2 ?
C5 C6 C7 . . 121.6(3) ?
C5 C6 H6 . . 119.2 ?
C7 C6 H6 . . 119.2 ?
C8 C7 C6 . . 121.1(3) ?
C8 C7 H7 . . 119.4 ?
C6 C7 H7 . . 119.4 ?
O1 C8 C7 . . 125.4(3) ?
O1 C8 C9 . . 116.9(3) ?
C7 C8 C9 . . 117.7(3) ?
N1 C9 C4 . . 121.8(3) ?
N1 C9 C8 . . 117.3(3) ?
C4 C9 C8 . . 121.0(3) ?
N2 C10 C11 . . 121.9(3) ?
N2 C10 H10 . . 119.1 ?
C11 C10 H10 . . 119.1 ?
C12 C11 C10 . . 120.0(3) ?
C12 C11 H11 . . 120.0 ?
C10 C11 H11 . . 120.0 ?
C11 C12 C13 . . 120.0(3) ?
C11 C12 H12 . . 120.0 ?
C13 C12 H12 . . 120.0 ?
C14 C13 C12 . . 124.1(3) ?
C14 C13 C18 . . 119.3(3) ?
C12 C13 C18 . . 116.6(3) ?
C15 C14 C13 . . 119.5(3) ?
C15 C14 H14 . . 120.2 ?
C13 C14 H14 . . 120.2 ?
C14 C15 C16 . . 121.4(3) ?
C14 C15 H15 . . 119.3 ?
C16 C15 H15 . . 119.3 ?
C17 C16 C15 . . 121.1(3) ?
C17 C16 H16 . . 119.5 ?
C15 C16 H16 . . 119.5 ?
O2 C17 C16 . . 124.7(3) ?
O2 C17 C18 . . 117.0(3) ?
C16 C17 C18 . . 118.3(3) ?
N2 C18 C13 . . 122.0(3) ?
N2 C18 C17 . . 117.6(3) ?
C13 C18 C17 . . 120.3(3) ?
N3 C19 C20 . . 122.0(3) ?
N3 C19 H19 . . 119.0 ?
C20 C19 H19 . . 119.0 ?
C21 C20 C19 . . 120.3(3) ?
C21 C20 H20 . . 119.9 ?
C19 C20 H20 . . 119.9 ?
C20 C21 C22 . . 119.6(3) ?
C20 C21 H21 . . 120.2 ?
C22 C21 H21 . . 120.2 ?
C23 C22 C27 . . 119.2(3) ?
C23 C22 C21 . . 124.3(3) ?
C27 C22 C21 . . 116.6(3) ?
C24 C23 C22 . . 119.6(3) ?
C24 C23 H23 . . 120.2 ?
C22 C23 H23 . . 120.2 ?
C23 C24 C25 . . 121.7(3) ?
C23 C24 H24 . . 119.1 ?
C25 C24 H24 . . 119.1 ?
C26 C25 C24 . . 120.8(3) ?
C26 C25 H25 . . 119.6 ?
C24 C25 H25 . . 119.6 ?
O3 C26 C25 . . 124.5(3) ?
O3 C26 C27 . . 117.3(3) ?
C25 C26 C27 . . 118.2(3) ?
N3 C27 C22 . . 122.4(3) ?
N3 C27 C26 . . 117.1(3) ?
C22 C27 C26 . . 120.5(3) ?
O4 C28 O5 . . 122.9(3) ?
O4 C28 C29 . . 121.1(3) ?
O5 C28 C29 . . 116.0(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 ?
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 O5 . 2.000(2) ?
Zn1 O1 . 2.007(2) ?
Zn1 O3 . 2.009(2) ?
Zn1 N2 . 2.093(3) ?
Zn1 O2 . 2.265(2) ?
Zn2 O1 . 2.070(2) ?
Zn2 O3 2_766 2.078(2) ?
Zn2 N3 2_766 2.098(3) ?
Zn2 N1 . 2.111(3) ?
Zn2 O2 . 2.137(2) ?
Zn2 O2 2_766 2.158(2) ?
O1 C8 . 1.331(4) ?
O2 C17 . 1.341(3) ?
O2 Zn2 2_766 2.158(2) ?
O3 C26 . 1.329(4) ?
O3 Zn2 2_766 2.078(2) ?
O4 C28 . 1.236(4) ?
O5 C28 . 1.288(4) ?
O1W H1W1 . 0.8399 ?
O1W H1W2 . 0.8400 ?
O1W H1W3 . 1.2538 ?
O1W H1W4 . 0.6012 ?
O1W' H1W1 . 1.2197 ?
O1W' H1W2 . 0.7744 ?
O1W' H1W3 . 0.8400 ?
O1W' H1W4 . 0.8400 ?
N1 C1 . 1.322(4) ?
N1 C9 . 1.364(4) ?
N2 C10 . 1.324(4) ?
N2 C18 . 1.357(4) ?
N3 C19 . 1.323(4) ?
N3 C27 . 1.362(4) ?
N3 Zn2 2_766 2.098(3) ?
C1 C2 . 1.408(5) ?
C1 H1A . 0.9500 ?
C2 C3 . 1.363(5) ?
C2 H2A . 0.9500 ?
C3 C4 . 1.418(5) ?
C3 H3 . 0.9500 ?
C4 C5 . 1.409(5) ?
C4 C9 . 1.414(4) ?
C5 C6 . 1.364(5) ?
C5 H5 . 0.9500 ?
C6 C7 . 1.407(5) ?
C6 H6 . 0.9500 ?
C7 C8 . 1.374(4) ?
C7 H7 . 0.9500 ?
C8 C9 . 1.433(4) ?
C10 C11 . 1.402(5) ?
C10 H10 . 0.9500 ?
C11 C12 . 1.353(5) ?
C11 H11 . 0.9500 ?
C12 C13 . 1.419(4) ?
C12 H12 . 0.9500 ?
C13 C14 . 1.403(5) ?
C13 C18 . 1.421(4) ?
C14 C15 . 1.374(5) ?
C14 H14 . 0.9500 ?
C15 C16 . 1.412(4) ?
C15 H15 . 0.9500 ?
C16 C17 . 1.367(4) ?
C16 H16 . 0.9500 ?
C17 C18 . 1.437(4) ?
C19 C20 . 1.404(5) ?
C19 H19 . 0.9500 ?
C20 C21 . 1.352(5) ?
C20 H20 . 0.9500 ?
C21 C22 . 1.425(5) ?
C21 H21 . 0.9500 ?
C22 C23 . 1.399(5) ?
C22 C27 . 1.416(4) ?
C23 C24 . 1.371(5) ?
C23 H23 . 0.9500 ?
C24 C25 . 1.406(5) ?
C24 H24 . 0.9500 ?
C25 C26 . 1.367(5) ?
C25 H25 . 0.9500 ?
C26 C27 . 1.438(4) ?
C28 C29 . 1.514(5) ?
C29 H29A . 0.9800 ?
C29 H29B . 0.9800 ?
C29 H29C . 0.9800 ?
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 O4 . 0.84 2.04 2.858(6) 166 yes
O1w' H1w3 O4 . 0.84 2.04 2.83(2) 157 yes
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O5 Zn1 O1 C8 . . . . -10.2(3) ?
O3 Zn1 O1 C8 . . . . 103.1(3) ?
N2 Zn1 O1 C8 . . . . -133.2(3) ?
O2 Zn1 O1 C8 . . . . 178.2(3) ?
O5 Zn1 O1 Zn2 . . . . 171.85(9) ?
O3 Zn1 O1 Zn2 . . . . -74.88(11) ?
N2 Zn1 O1 Zn2 . . . . 48.84(17) ?
O2 Zn1 O1 Zn2 . . . . 0.27(9) ?
N3 Zn2 O1 C8 2_766 . . . 92.5(2) ?
N1 Zn2 O1 C8 . . . . -2.3(2) ?
O2 Zn2 O1 C8 . . . . -178.7(2) ?
O2 Zn2 O1 C8 2_766 . . . -99.0(2) ?
N3 Zn2 O1 Zn1 2_766 . . . -89.06(11) ?
N1 Zn2 O1 Zn1 . . . . 176.12(12) ?
O2 Zn2 O1 Zn1 . . . . -0.29(9) ?
O2 Zn2 O1 Zn1 2_766 . . . 79.45(10) ?
O1 Zn2 O2 C17 . . . . -126.2(2) ?
O3 Zn2 O2 C17 2_766 . . . 59.9(2) ?
N3 Zn2 O2 C17 2_766 . . . -19.7(2) ?
N1 Zn2 O2 C17 . . . . -135.2(3) ?
O2 Zn2 O2 C17 2_766 . . . 137.6(3) ?
O1 Zn2 O2 Zn2 . . . 2_766 96.21(9) ?
O3 Zn2 O2 Zn2 2_766 . . 2_766 -77.72(9) ?
N3 Zn2 O2 Zn2 2_766 . . 2_766 -157.33(10) ?
N1 Zn2 O2 Zn2 . . . 2_766 87.2(2) ?
O2 Zn2 O2 Zn2 2_766 . . 2_766 0.0 ?
O1 Zn2 O2 Zn1 . . . . 0.24(8) ?
O3 Zn2 O2 Zn1 2_766 . . . -173.69(7) ?
N3 Zn2 O2 Zn1 2_766 . . . 106.71(9) ?
N1 Zn2 O2 Zn1 . . . . -8.7(2) ?
O2 Zn2 O2 Zn1 2_766 . . . -95.97(9) ?
O1 Zn1 O2 C17 . . . . 138.47(19) ?
O3 Zn1 O2 C17 . . . . -115.28(19) ?
N2 Zn1 O2 C17 . . . . -10.89(18) ?
O1 Zn1 O2 Zn2 . . . . -0.25(8) ?
O3 Zn1 O2 Zn2 . . . . 105.99(9) ?
N2 Zn1 O2 Zn2 . . . . -149.61(10) ?
O1 Zn1 O2 Zn2 . . . 2_766 -100.12(9) ?
O3 Zn1 O2 Zn2 . . . 2_766 6.13(8) ?
N2 Zn1 O2 Zn2 . . . 2_766 110.52(9) ?
O5 Zn1 O3 C26 . . . . 32.8(3) ?
O1 Zn1 O3 C26 . . . . -79.1(3) ?
N2 Zn1 O3 C26 . . . . 134.8(3) ?
O2 Zn1 O3 C26 . . . . -152.3(3) ?
O5 Zn1 O3 Zn2 . . . 2_766 178.57(9) ?
O1 Zn1 O3 Zn2 . . . 2_766 66.64(11) ?
N2 Zn1 O3 Zn2 . . . 2_766 -79.45(11) ?
O2 Zn1 O3 Zn2 . . . 2_766 -6.58(8) ?
O1 Zn1 O5 C28 . . . . -72.3(2) ?
O3 Zn1 O5 C28 . . . . 178.01(19) ?
N2 Zn1 O5 C28 . . . . 73.8(2) ?
O1 Zn2 N1 C1 . . . . 179.9(3) ?
O3 Zn2 N1 C1 2_766 . . . -6.2(3) ?
N3 Zn2 N1 C1 2_766 . . . 74.4(3) ?
O2 Zn2 N1 C1 . . . . -171.2(2) ?
O2 Zn2 N1 C1 2_766 . . . -87.4(3) ?
O1 Zn2 N1 C9 . . . . 3.41(19) ?
O3 Zn2 N1 C9 2_766 . . . 177.39(19) ?
N3 Zn2 N1 C9 2_766 . . . -102.1(2) ?
O2 Zn2 N1 C9 . . . . 12.4(3) ?
O2 Zn2 N1 C9 2_766 . . . 96.2(2) ?
O5 Zn1 N2 C10 . . . . 10.5(3) ?
O1 Zn1 N2 C10 . . . . 136.1(2) ?
O3 Zn1 N2 C10 . . . . -99.5(2) ?
O2 Zn1 N2 C10 . . . . -175.1(3) ?
O5 Zn1 N2 C18 . . . . -164.5(2) ?
O1 Zn1 N2 C18 . . . . -38.9(3) ?
O3 Zn1 N2 C18 . . . . 85.4(2) ?
O2 Zn1 N2 C18 . . . . 9.9(2) ?
C9 N1 C1 C2 . . . . 0.0(5) ?
Zn2 N1 C1 C2 . . . . -176.2(2) ?
N1 C1 C2 C3 . . . . 0.3(5) ?
C1 C2 C3 C4 . . . . -0.5(5) ?
C2 C3 C4 C5 . . . . -178.6(3) ?
C2 C3 C4 C9 . . . . 0.3(5) ?
C9 C4 C5 C6 . . . . -1.5(5) ?
C3 C4 C5 C6 . . . . 177.4(3) ?
C4 C5 C6 C7 . . . . 1.5(6) ?
C5 C6 C7 C8 . . . . 0.4(6) ?
Zn1 O1 C8 C7 . . . . 2.4(5) ?
Zn2 O1 C8 C7 . . . . -179.7(3) ?
Zn1 O1 C8 C9 . . . . -177.0(2) ?
Zn2 O1 C8 C9 . . . . 0.9(3) ?
C6 C7 C8 O1 . . . . 178.4(3) ?
C6 C7 C8 C9 . . . . -2.2(5) ?
C1 N1 C9 C4 . . . . -0.2(4) ?
Zn2 N1 C9 C4 . . . . 176.6(2) ?
C1 N1 C9 C8 . . . . 179.1(3) ?
Zn2 N1 C9 C8 . . . . -4.1(3) ?
C5 C4 C9 N1 . . . . 179.0(3) ?
C3 C4 C9 N1 . . . . 0.0(4) ?
C5 C4 C9 C8 . . . . -0.3(5) ?
C3 C4 C9 C8 . . . . -179.3(3) ?
O1 C8 C9 N1 . . . . 2.3(4) ?
C7 C8 C9 N1 . . . . -177.2(3) ?
O1 C8 C9 C4 . . . . -178.4(3) ?
C7 C8 C9 C4 . . . . 2.1(5) ?
C18 N2 C10 C11 . . . . 1.9(5) ?
Zn1 N2 C10 C11 . . . . -173.0(2) ?
N2 C10 C11 C12 . . . . 0.9(5) ?
C10 C11 C12 C13 . . . . -2.1(5) ?
C11 C12 C13 C14 . . . . -179.3(3) ?
C11 C12 C13 C18 . . . . 0.7(4) ?
C12 C13 C14 C15 . . . . 178.4(3) ?
C18 C13 C14 C15 . . . . -1.7(5) ?
C13 C14 C15 C16 . . . . 0.0(5) ?
C14 C15 C16 C17 . . . . 1.5(5) ?
Zn2 O2 C17 C16 . . . . -50.7(4) ?
Zn2 O2 C17 C16 2_766 . . . 81.0(3) ?
Zn1 O2 C17 C16 . . . . -171.5(2) ?
Zn2 O2 C17 C18 . . . . 131.3(2) ?
Zn2 O2 C17 C18 2_766 . . . -96.9(3) ?
Zn1 O2 C17 C18 . . . . 10.5(3) ?
C15 C16 C17 O2 . . . . -179.2(3) ?
C15 C16 C17 C18 . . . . -1.2(4) ?
C10 N2 C18 C13 . . . . -3.4(4) ?
Zn1 N2 C18 C13 . . . . 171.9(2) ?
C10 N2 C18 C17 . . . . 176.8(3) ?
Zn1 N2 C18 C17 . . . . -7.9(3) ?
C14 C13 C18 N2 . . . . -177.9(3) ?
C12 C13 C18 N2 . . . . 2.1(4) ?
C14 C13 C18 C17 . . . . 1.9(4) ?
C12 C13 C18 C17 . . . . -178.2(3) ?
O2 C17 C18 N2 . . . . -2.5(4) ?
C16 C17 C18 N2 . . . . 179.4(3) ?
O2 C17 C18 C13 . . . . 177.7(3) ?
C16 C17 C18 C13 . . . . -0.4(4) ?
C27 N3 C19 C20 . . . . -0.5(5) ?
Zn2 N3 C19 C20 2_766 . . . -175.8(2) ?
N3 C19 C20 C21 . . . . 3.0(5) ?
C19 C20 C21 C22 . . . . -2.1(5) ?
C20 C21 C22 C23 . . . . 177.8(3) ?
C20 C21 C22 C27 . . . . -0.9(5) ?
C27 C22 C23 C24 . . . . -1.5(6) ?
C21 C22 C23 C24 . . . . 179.8(4) ?
C22 C23 C24 C25 . . . . 0.3(7) ?
C23 C24 C25 C26 . . . . 0.4(6) ?
Zn1 O3 C26 C25 . . . . -27.0(5) ?
Zn2 O3 C26 C25 2_766 . . . -170.7(3) ?
Zn1 O3 C26 C27 . . . . 152.3(2) ?
Zn2 O3 C26 C27 2_766 . . . 8.6(3) ?
C24 C25 C26 O3 . . . . 179.3(3) ?
C24 C25 C26 C27 . . . . 0.0(5) ?
C19 N3 C27 C22 . . . . -2.7(4) ?
Zn2 N3 C27 C22 2_766 . . . 173.4(2) ?
C19 N3 C27 C26 . . . . 179.9(3) ?
Zn2 N3 C27 C26 2_766 . . . -4.0(3) ?
C23 C22 C27 N3 . . . . -175.4(3) ?
C21 C22 C27 N3 . . . . 3.4(5) ?
C23 C22 C27 C26 . . . . 1.9(5) ?
C21 C22 C27 C26 . . . . -179.3(3) ?
O3 C26 C27 N3 . . . . -3.1(4) ?
C25 C26 C27 N3 . . . . 176.3(3) ?
O3 C26 C27 C22 . . . . 179.5(3) ?
C25 C26 C27 C22 . . . . -1.2(5) ?
Zn1 O5 C28 O4 . . . . 0.2(4) ?
Zn1 O5 C28 C29 . . . . -179.0(2) ?
