#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/38/2223845.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_2223845
loop_
_publ_author_name
'Ghadermazi, Mohammad'
'Manteghi, Faranak'
'Aghabozorg, Hossein'
_publ_section_title
;(Propane-1,3-diammonium)
 bis(4-hydroxypyridine-2,6-dicarboxylato-κ³O²,N,O⁶)zinc(II)
 3.5-hydrate
;
_journal_coeditor_code           HY2228
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1374
_journal_page_last               m1375
_journal_paper_doi               10.1107/S1600536809041634
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '(C3 H12 N2) [Zn (C7 H3 N O5)2], 3.5H2 O'
_chemical_formula_moiety
'C3 H12 N2 2+, C14 H6 N2 O10 Zn 2-, 3.5(H2 O)'
_chemical_formula_sum            'C17 H25 N4 O13.5 Zn'
_chemical_formula_weight         566.78
_chemical_name_systematic
;
(Propane-1,3-diammonium) bis(4-hydroxypyridine-2,6-dicarboxylato-
κ³O²,N,O⁶)zinc(II) 3.5-hydrate
;
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.93(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.853(3)
_cell_length_b                   12.633(2)
_cell_length_c                   15.333(3)
_cell_measurement_reflns_used    587
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      29
_cell_measurement_theta_min      3
_cell_volume                     2268.1(8)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       'φ and 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  0.0370
_diffrn_reflns_av_sigmaI/netI    0.0666
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            24459
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    1.162
_exptl_absorpt_correction_T_max  0.891
_exptl_absorpt_correction_T_min  0.757
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.660
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1172
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.605
_refine_diff_density_min         -0.380
_refine_ls_abs_structure_details 'Flack (1983), 5792 Friedel pairs'
_refine_ls_abs_structure_Flack   0.492(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     659
_refine_ls_number_reflns         11831
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0385
_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)+(0.026P)²+0.24P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0759
_refine_ls_wR_factor_ref         0.0801
_reflns_number_gt                9079
_reflns_number_total             11831
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hy2228.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 'Monoclinic' changed to 'monoclinic'
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_sg_symbol_H-M      'P c'
_cod_database_code               2223845
_cod_database_fobs_code          2223845
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
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 0.50235(3) 0.46750(3) 0.88270(2) 0.01608(10) Uani d . 1 . .
O O1 0.6535(2) 0.53464(18) 0.85562(18) 0.0177(6) Uani d . 1 . .
O O2 0.7867(2) 0.5165(2) 0.76790(18) 0.0218(6) Uani d . 1 . .
O O3 0.3643(2) 0.32454(19) 0.86439(16) 0.0219(6) Uani d . 1 . .
O O4 0.3500(2) 0.16616(18) 0.79754(15) 0.0236(5) Uani d . 1 . .
O O5 0.5712(3) 0.2441(2) 0.54295(18) 0.0228(6) Uani d D 1 . .
H H5O 0.613(3) 0.272(3) 0.512(2) 0.027 Uiso d D 1 . .
N N1 0.5313(2) 0.3803(2) 0.77863(19) 0.0145(7) Uani d . 1 . .
C C1 0.6915(3) 0.4956(3) 0.7887(2) 0.0159(8) Uani d . 1 . .
C C2 0.6169(3) 0.4132(3) 0.7370(3) 0.0155(8) Uani d . 1 . .
C C3 0.6351(3) 0.3701(3) 0.6581(2) 0.0154(8) Uani d . 1 . .
H H3A 0.6946 0.3943 0.6304 0.018 Uiso calc R 1 . .
C C4 0.5629(3) 0.2894(3) 0.6200(2) 0.0170(8) Uani d . 1 . .
C C5 0.4795(3) 0.2504(3) 0.6674(2) 0.0172(8) Uani d . 1 . .
H H5A 0.4339 0.1933 0.6461 0.021 Uiso calc R 1 . .
C C6 0.4662(3) 0.2980(3) 0.7460(2) 0.0151(8) Uani d . 1 . .
C C7 0.3843(3) 0.2600(3) 0.8063(2) 0.0191(8) Uani d . 1 . .
O O6 0.3962(2) 0.59727(19) 0.82811(16) 0.0189(6) Uani d . 1 . .
O O7 0.2541(2) 0.7022(2) 0.85680(17) 0.0221(6) Uani d . 1 . .
O O8 0.5893(2) 0.3753(2) 0.99522(17) 0.0181(6) Uani d . 1 . .
O O9 0.5808(2) 0.3416(2) 1.13726(17) 0.0193(6) Uani d . 1 . .
O O10 0.2270(2) 0.5656(2) 1.17553(17) 0.0249(6) Uani d . 1 . .
H H10O 0.1725 0.6130 1.1589 0.030 Uiso d R 1 . .
N N2 0.4233(3) 0.5118(2) 0.9829(2) 0.0144(7) Uani d . 1 . .
C C8 0.3277(3) 0.6312(3) 0.8767(2) 0.0175(8) Uani d . 1 . .
C C9 0.3388(3) 0.5825(3) 0.9677(2) 0.0146(8) Uani d . 1 . .
C C10 0.2703(3) 0.6058(3) 1.0312(2) 0.0158(8) Uani d . 1 . .
H H10A 0.2137 0.6574 1.0215 0.019 Uiso calc R 1 . .
C C11 0.2901(3) 0.5481(3) 1.1109(3) 0.0161(8) Uani d . 1 . .
C C12 0.3777(3) 0.4745(3) 1.1256(3) 0.0124(8) Uani d . 1 . .
H H12A 0.3916 0.4364 1.1781 0.015 Uiso calc R 1 . .
C C13 0.4437(3) 0.4593(3) 1.0600(3) 0.0141(8) Uani d . 1 . .
C C14 0.5452(3) 0.3849(3) 1.0661(3) 0.0141(8) Uani d . 1 . .
Zn Zn2 -0.12188(3) -0.02728(3) 1.01277(2) 0.01528(10) Uani d . 1 . .
O O11 0.0296(2) -0.14519(19) 1.04823(16) 0.0196(6) Uani d . 1 . .
O O12 0.0786(2) -0.2812(2) 1.14128(17) 0.0319(6) Uani d . 1 . .
O O13 -0.2797(2) 0.0411(2) 1.03501(18) 0.0184(6) Uani d . 1 . .
O O14 -0.4204(2) 0.0173(2) 1.11457(18) 0.0206(6) Uani d . 1 . .
O O15 -0.2106(2) -0.2439(2) 1.35147(18) 0.0237(6) Uani d D 1 . .
H H15O -0.269(3) -0.216(3) 1.372(2) 0.028 Uiso d D 1 . .
N N3 -0.1529(2) -0.1050(2) 1.1203(2) 0.0146(6) Uani d . 1 . .
C C15 0.0181(3) -0.2057(3) 1.1134(2) 0.0210(8) Uani d . 1 . .
C C16 -0.0838(3) -0.1806(3) 1.1597(2) 0.0154(8) Uani d . 1 . .
C C17 -0.1023(3) -0.2290(3) 1.2367(2) 0.0182(8) Uani d . 1 . .
H H17A -0.0533 -0.2816 1.2626 0.022 Uiso calc R 1 . .
C C18 -0.1958(3) -0.1973(3) 1.2748(2) 0.0168(8) Uani d . 1 . .
C C19 -0.2690(3) -0.1203(3) 1.2332(2) 0.0167(8) Uani d . 1 . .
H H19A -0.3322 -0.0982 1.2575 0.020 Uiso calc R 1 . .
C C20 -0.2460(3) -0.0772(3) 1.1549(2) 0.0132(8) Uani d . 1 . .
C C21 -0.3222(3) 0.0008(3) 1.0986(3) 0.0155(8) Uani d . 1 . .
O O16 -0.0287(2) 0.1199(2) 1.06223(17) 0.0182(6) Uani d . 1 . .
O O17 0.1104(2) 0.2269(2) 1.03114(16) 0.0181(6) Uani d . 1 . .
O O18 -0.1961(2) -0.1272(2) 0.90562(17) 0.0183(6) Uani d . 1 . .
O O19 -0.1854(2) -0.1664(2) 0.76526(18) 0.0237(6) Uani d . 1 . .
O O20 0.1724(2) 0.0551(2) 0.73170(17) 0.0210(6) Uani d . 1 . .
H H20O 0.2249 0.1016 0.7400 0.025 Uiso d R 1 . .
N N4 -0.0427(3) 0.0196(2) 0.9128(2) 0.0131(7) Uani d . 1 . .
C C22 0.0418(3) 0.1510(3) 1.0141(2) 0.0165(8) Uani d . 1 . .
C C23 0.0400(3) 0.0918(3) 0.9267(2) 0.0130(8) Uani d . 1 . .
C C24 0.1146(3) 0.1069(3) 0.8686(2) 0.0144(8) Uani d . 1 . .
H H24A 0.1720 0.1576 0.8794 0.017 Uiso calc R 1 . .
C C25 0.1029(3) 0.0445(3) 0.7922(3) 0.0153(8) Uani d . 1 . .
C C26 0.0155(3) -0.0297(3) 0.7771(3) 0.0152(8) Uani d . 1 . .
H H26A 0.0054 -0.0712 0.7264 0.018 Uiso calc R 1 . .
C C27 -0.0557(3) -0.0399(3) 0.8396(3) 0.0125(8) Uani d . 1 . .
C C28 -0.1520(3) -0.1184(3) 0.8355(3) 0.0158(8) Uani d . 1 . .
N N5 0.4016(3) -0.0146(2) 0.4508(2) 0.0209(7) Uani d . 1 . .
H H5NA 0.4519 -0.0189 0.4976 0.025 Uiso d R 1 . .
H H5NB 0.3527 0.0015 0.4847 0.025 Uiso d R 1 . .
H H5NC 0.3881 -0.0730 0.4223 0.025 Uiso d R 1 . .
N N6 0.4727(2) 0.1754(2) 0.20851(17) 0.0222(6) Uani d . 1 . .
H H6NA 0.4942 0.1204 0.1824 0.027 Uiso d R 1 . .
H H6NB 0.4007 0.1783 0.2108 0.027 Uiso d R 1 . .
H H6NC 0.4959 0.2343 0.1894 0.027 Uiso d R 1 . .
C C29 0.4101(3) 0.0808(3) 0.3943(2) 0.0207(7) Uani d . 1 . .
H H29A 0.4104 0.1443 0.4299 0.025 Uiso calc R 1 . .
H H29B 0.3441 0.0837 0.3482 0.025 Uiso calc R 1 . .
C C30 0.5171(3) 0.0768(3) 0.3532(2) 0.0222(8) Uani d . 1 . .
H H30A 0.5134 0.0154 0.3150 0.027 Uiso calc R 1 . .
H H30B 0.5818 0.0673 0.3997 0.027 Uiso calc R 1 . .
C C31 0.5382(3) 0.1748(3) 0.2996(2) 0.0213(8) Uani d . 1 . .
H H31A 0.5179 0.2373 0.3306 0.026 Uiso calc R 1 . .
H H31B 0.6190 0.1791 0.2960 0.026 Uiso calc R 1 . .
N N7 0.8201(3) 0.2833(2) 0.1175(2) 0.0263(7) Uani d . 1 . .
H H7NA 0.8528 0.2421 0.0843 0.032 Uiso d R 1 . .
H H7NB 0.8340 0.2738 0.1736 0.032 Uiso d R 1 . .
H H7NC 0.7534 0.3085 0.1205 0.032 Uiso d R 1 . .
N N8 0.9664(3) 0.5324(2) -0.0880(2) 0.0232(7) Uani d . 1 . .
H H8NA 0.9821 0.5988 -0.0839 0.028 Uiso d R 1 . .
H H8NB 0.9029 0.5212 -0.1223 0.028 Uiso d R 1 . .
H H8NC 1.0192 0.4900 -0.0990 0.028 Uiso d R 1 . .
C C32 0.8925(3) 0.3776(3) 0.1081(2) 0.0256(8) Uani d . 1 . .
H H32A 0.9713 0.3615 0.1320 0.031 Uiso calc R 1 . .
H H32B 0.8680 0.4359 0.1417 0.031 Uiso calc R 1 . .
C C33 0.8851(3) 0.4100(3) 0.0125(2) 0.0211(7) Uani d . 1 . .
H H33A 0.9140 0.3533 -0.0205 0.025 Uiso calc R 1 . .
H H33B 0.8058 0.4222 -0.0125 0.025 Uiso calc R 1 . .
C C34 0.9533(3) 0.5094(3) 0.0042(2) 0.0227(7) Uani d . 1 . .
H H34A 0.9156 0.5687 0.0277 0.027 Uiso calc R 1 . .
H H34B 1.0283 0.5018 0.0393 0.027 Uiso calc R 1 . .
O O1W 0.7384(3) 0.6872(2) 0.96956(19) 0.0235(6) Uani d D 1 . .
H H1WA 0.758(3) 0.737(3) 0.941(3) 0.028 Uiso d D 1 . .
H H1WB 0.714(3) 0.642(3) 0.929(2) 0.028 Uiso d D 1 . .
O O2W 0.6128(2) 0.1819(2) 0.91942(18) 0.0229(6) Uani d D 1 . .
H H2WA 0.602(3) 0.233(3) 0.951(2) 0.027 Uiso d D 1 . .
H H2WB 0.643(3) 0.137(3) 0.961(2) 0.027 Uiso d D 1 . .
O O3W 0.1322(2) 0.62023(18) 0.39603(17) 0.0344(6) Uani d . 1 . .
H H3WA 0.1263 0.6642 0.4344 0.041 Uiso d R 1 . .
H H3WB 0.1958 0.6413 0.3894 0.041 Uiso d R 1 . .
O O4W 0.2384(2) 0.0285(2) 0.56029(16) 0.0341(6) Uani d . 1 . .
H H4WA 0.2548 0.0046 0.6104 0.041 Uiso d R 1 . .
H H4WB 0.1736 0.0526 0.5567 0.041 Uiso d R 1 . .
O O5W 0.23614(19) 0.81030(18) 0.70209(15) 0.0255(5) Uani d . 1 . .
H H5WA 0.2315 0.7655 0.7401 0.031 Uiso d R 1 . .
H H5WB 0.1893 0.8010 0.6575 0.031 Uiso d R 1 . .
O O6W 0.0423(2) 0.73460(18) 0.90019(17) 0.0248(6) Uani d . 1 . .
H H6WA 0.0333 0.7759 0.9398 0.030 Uiso d R 1 . .
H H6WB 0.0965 0.7339 0.8728 0.030 Uiso d R 1 . .
O O7W 0.3576(2) 0.21434(19) 1.02412(16) 0.0246(6) Uani d . 1 . .
H H7WA 0.3553 0.2566 0.9833 0.030 Uiso d R 1 . .
H H7WB 0.2913 0.2219 1.0322 0.030 Uiso d 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
N2 Zn1 N1 . . 157.03(13) ?
N2 Zn1 O1 . . 124.02(12) ?
N1 Zn1 O1 . . 78.86(12) ?
N2 Zn1 O6 . . 76.72(11) ?
N1 Zn1 O6 . . 105.64(11) ?
O1 Zn1 O6 . . 94.67(10) ?
N2 Zn1 O8 . . 76.36(11) ?
N1 Zn1 O8 . . 102.43(11) ?
O1 Zn1 O8 . . 93.39(10) ?
O6 Zn1 O8 . . 151.79(10) ?
N2 Zn1 O3 . . 84.80(11) ?
N1 Zn1 O3 . . 72.27(11) ?
O1 Zn1 O3 . . 150.12(9) ?
O6 Zn1 O3 . . 100.28(9) ?
O8 Zn1 O3 . . 85.54(9) ?
C1 O1 Zn1 . . 115.0(2) ?
C7 O3 Zn1 . . 111.5(2) ?
C4 O5 H5O . . 118(3) ?
C6 N1 C2 . . 119.6(3) ?
C6 N1 Zn1 . . 124.1(2) ?
C2 N1 Zn1 . . 116.2(2) ?
O2 C1 O1 . . 124.6(4) ?
O2 C1 C2 . . 119.5(4) ?
O1 C1 C2 . . 115.8(3) ?
N1 C2 C3 . . 121.9(3) ?
N1 C2 C1 . . 112.8(3) ?
C3 C2 C1 . . 125.2(3) ?
C2 C3 C4 . . 119.2(4) ?
C2 C3 H3A . . 120.4 ?
C4 C3 H3A . . 120.4 ?
O5 C4 C3 . . 124.0(3) ?
O5 C4 C5 . . 117.7(3) ?
C3 C4 C5 . . 118.2(3) ?
C6 C5 C4 . . 119.0(4) ?
C6 C5 H5A . . 120.5 ?
C4 C5 H5A . . 120.5 ?
N1 C6 C5 . . 121.7(3) ?
N1 C6 C7 . . 113.7(3) ?
C5 C6 C7 . . 124.5(3) ?
O4 C7 O3 . . 126.5(3) ?
O4 C7 C6 . . 117.4(3) ?
O3 C7 C6 . . 115.8(3) ?
C8 O6 Zn1 . . 114.8(2) ?
C14 O8 Zn1 . . 114.3(2) ?
C11 O10 H10O . . 111.1 ?
C9 N2 C13 . . 120.7(3) ?
C9 N2 Zn1 . . 118.8(3) ?
C13 N2 Zn1 . . 119.7(3) ?
O7 C8 O6 . . 125.9(4) ?
O7 C8 C9 . . 118.2(3) ?
O6 C8 C9 . . 115.9(3) ?
N2 C9 C10 . . 121.5(3) ?
N2 C9 C8 . . 112.9(3) ?
C10 C9 C8 . . 125.6(3) ?
C9 C10 C11 . . 117.3(3) ?
C9 C10 H10A . . 121.3 ?
C11 C10 H10A . . 121.3 ?
O10 C11 C12 . . 118.6(4) ?
O10 C11 C10 . . 120.9(3) ?
C12 C11 C10 . . 120.5(4) ?
C13 C12 C11 . . 118.0(4) ?
C13 C12 H12A . . 121.0 ?
C11 C12 H12A . . 121.0 ?
N2 C13 C12 . . 121.9(3) ?
N2 C13 C14 . . 113.1(3) ?
C12 C13 C14 . . 125.0(3) ?
O9 C14 O8 . . 125.3(3) ?
O9 C14 C13 . . 119.2(3) ?
O8 C14 C13 . . 115.5(3) ?
N3 Zn2 N4 . . 160.29(12) ?
N3 Zn2 O13 . . 77.85(11) ?
N4 Zn2 O13 . . 121.86(11) ?
N3 Zn2 O18 . . 103.62(11) ?
N4 Zn2 O18 . . 76.93(11) ?
O13 Zn2 O18 . . 95.44(10) ?
N3 Zn2 O16 . . 105.86(11) ?
N4 Zn2 O16 . . 75.45(11) ?
O13 Zn2 O16 . . 90.48(10) ?
O18 Zn2 O16 . . 150.52(10) ?
N3 Zn2 O11 . . 74.19(10) ?
N4 Zn2 O11 . . 86.11(11) ?
O13 Zn2 O11 . . 152.03(10) ?
O18 Zn2 O11 . . 90.70(10) ?
O16 Zn2 O11 . . 97.49(9) ?
C15 O11 Zn2 . . 113.1(2) ?
C21 O13 Zn2 . . 115.0(2) ?
C18 O15 H15O . . 111(2) ?
C16 N3 C20 . . 119.4(3) ?
C16 N3 Zn2 . . 123.0(2) ?
C20 N3 Zn2 . . 117.6(2) ?
O12 C15 O11 . . 127.3(3) ?
O12 C15 C16 . . 117.4(3) ?
O11 C15 C16 . . 115.2(3) ?
N3 C16 C17 . . 122.4(3) ?
N3 C16 C15 . . 114.2(3) ?
C17 C16 C15 . . 123.3(3) ?
C16 C17 C18 . . 118.4(4) ?
C16 C17 H17A . . 120.8 ?
C18 C17 H17A . . 120.8 ?
O15 C18 C17 . . 117.4(3) ?
O15 C18 C19 . . 123.2(3) ?
C17 C18 C19 . . 119.4(3) ?
C20 C19 C18 . . 118.7(3) ?
C20 C19 H19A . . 120.6 ?
C18 C19 H19A . . 120.6 ?
N3 C20 C19 . . 121.6(3) ?
N3 C20 C21 . . 113.5(3) ?
C19 C20 C21 . . 124.8(3) ?
O14 C21 O13 . . 125.3(4) ?
O14 C21 C20 . . 119.4(3) ?
O13 C21 C20 . . 115.2(3) ?
C22 O16 Zn2 . . 113.5(2) ?
C28 O18 Zn2 . . 115.0(2) ?
C25 O20 H20O . . 118.6 ?
C23 N4 C27 . . 120.3(3) ?
C23 N4 Zn2 . . 120.0(3) ?
C27 N4 Zn2 . . 117.9(2) ?
O17 C22 O16 . . 125.6(3) ?
O17 C22 C23 . . 118.3(3) ?
O16 C22 C23 . . 116.1(3) ?
N4 C23 C24 . . 121.9(3) ?
N4 C23 C22 . . 112.6(3) ?
C24 C23 C22 . . 125.5(3) ?
C23 C24 C25 . . 118.5(3) ?
C23 C24 H24A . . 120.7 ?
C25 C24 H24A . . 120.7 ?
O20 C25 C26 . . 118.4(4) ?
O20 C25 C24 . . 122.1(3) ?
C26 C25 C24 . . 119.6(4) ?
C27 C26 C25 . . 117.9(4) ?
C27 C26 H26A . . 121.0 ?
C25 C26 H26A . . 121.0 ?
N4 C27 C26 . . 121.8(3) ?
N4 C27 C28 . . 113.1(3) ?
C26 C27 C28 . . 125.1(3) ?
O19 C28 O18 . . 124.8(4) ?
O19 C28 C27 . . 119.6(3) ?
O18 C28 C27 . . 115.5(3) ?
C29 N5 H5NA . . 115.7 ?
C29 N5 H5NB . . 105.8 ?
H5NA N5 H5NB . . 87.5 ?
C29 N5 H5NC . . 114.7 ?
H5NA N5 H5NC . . 114.9 ?
H5NB N5 H5NC . . 114.9 ?
C31 N6 H6NA . . 106.5 ?
C31 N6 H6NB . . 109.8 ?
H6NA N6 H6NB . . 114.9 ?
C31 N6 H6NC . . 100.1 ?
H6NA N6 H6NC . . 114.0 ?
H6NB N6 H6NC . . 110.4 ?
N5 C29 C30 . . 110.7(3) ?
N5 C29 H29A . . 109.5 ?
C30 C29 H29A . . 109.5 ?
N5 C29 H29B . . 109.5 ?
C30 C29 H29B . . 109.5 ?
H29A C29 H29B . . 108.1 ?
C29 C30 C31 . . 114.7(3) ?
C29 C30 H30A . . 108.6 ?
C31 C30 H30A . . 108.6 ?
C29 C30 H30B . . 108.6 ?
C31 C30 H30B . . 108.6 ?
H30A C30 H30B . . 107.6 ?
N6 C31 C30 . . 113.8(3) ?
N6 C31 H31A . . 108.8 ?
C30 C31 H31A . . 108.8 ?
N6 C31 H31B . . 108.8 ?
C30 C31 H31B . . 108.8 ?
H31A C31 H31B . . 107.7 ?
C32 N7 H7NA . . 96.1 ?
C32 N7 H7NB . . 100.6 ?
H7NA N7 H7NB . . 118.2 ?
C32 N7 H7NC . . 104.9 ?
H7NA N7 H7NC . . 139.3 ?
H7NB N7 H7NC . . 91.9 ?
C34 N8 H8NA . . 100.1 ?
C34 N8 H8NB . . 110.0 ?
H8NA N8 H8NB . . 111.4 ?
C34 N8 H8NC . . 104.7 ?
H8NA N8 H8NC . . 117.7 ?
H8NB N8 H8NC . . 111.9 ?
N7 C32 C33 . . 111.3(3) ?
N7 C32 H32A . . 109.4 ?
C33 C32 H32A . . 109.4 ?
N7 C32 H32B . . 109.4 ?
C33 C32 H32B . . 109.4 ?
H32A C32 H32B . . 108.0 ?
C34 C33 C32 . . 110.8(3) ?
C34 C33 H33A . . 109.5 ?
C32 C33 H33A . . 109.5 ?
C34 C33 H33B . . 109.5 ?
C32 C33 H33B . . 109.5 ?
H33A C33 H33B . . 108.1 ?
N8 C34 C33 . . 112.4(3) ?
N8 C34 H34A . . 109.1 ?
C33 C34 H34A . . 109.1 ?
N8 C34 H34B . . 109.1 ?
C33 C34 H34B . . 109.1 ?
H34A C34 H34B . . 107.9 ?
H1WA O1W H1WB . . 102(4) ?
H2WA O2W H2WB . . 100(4) ?
H3WA O3W H3WB . . 93.0 ?
H4WA O4W H4WB . . 106.5 ?
H5WA O5W H5WB . . 112.4 ?
H6WA O6W H6WB . . 126.0 ?
H7WA O7W H7WB . . 97.0 ?
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 N1 . 2.012(3) y
Zn1 N2 . 1.999(3) y
Zn1 O1 . 2.081(3) y
Zn1 O3 . 2.424(3) y
Zn1 O6 . 2.155(3) y
Zn1 O8 . 2.201(3) y
O1 C1 . 1.282(5) ?
O2 C1 . 1.247(5) ?
O3 C7 . 1.257(4) ?
O4 C7 . 1.254(4) ?
O5 C4 . 1.330(5) ?
O5 H5O . 0.82(3) ?
N1 C6 . 1.345(4) ?
N1 C2 . 1.345(5) ?
C1 C2 . 1.508(5) ?
C2 C3 . 1.374(5) ?
C3 C4 . 1.399(5) ?
C3 H3A . 0.9300 ?
C4 C5 . 1.404(5) ?
C5 C6 . 1.377(5) ?
C5 H5A . 0.9300 ?
C6 C7 . 1.519(5) ?
O6 C8 . 1.259(4) ?
O7 C8 . 1.256(5) ?
O8 C14 . 1.283(4) ?
O9 C14 . 1.235(4) ?
O10 C11 . 1.349(5) ?
O10 H10O . 0.8881 ?
N2 C9 . 1.335(5) ?
N2 C13 . 1.345(5) ?
C8 C9 . 1.510(5) ?
C9 C10 . 1.394(5) ?
C10 C11 . 1.412(5) ?
C10 H10A . 0.9300 ?
C11 C12 . 1.386(5) ?
C12 C13 . 1.380(5) ?
C12 H12A . 0.9300 ?
C13 C14 . 1.518(5) ?
Zn2 N3 . 2.001(3) y
Zn2 N4 . 2.007(3) y
Zn2 O11 . 2.331(2) y
Zn2 O13 . 2.135(3) y
Zn2 O16 . 2.234(3) y
Zn2 O18 . 2.149(3) y
O11 C15 . 1.283(4) ?
O12 C15 . 1.229(4) ?
O13 C21 . 1.272(5) ?
O14 C21 . 1.244(5) ?
O15 C18 . 1.351(4) ?
O15 H15O . 0.88(2) ?
N3 C16 . 1.340(4) ?
N3 C20 . 1.344(5) ?
C15 C16 . 1.526(5) ?
C16 C17 . 1.376(5) ?
C17 C18 . 1.389(5) ?
C17 H17A . 0.9300 ?
C18 C19 . 1.391(5) ?
C19 C20 . 1.384(5) ?
C19 H19A . 0.9300 ?
C20 C21 . 1.513(5) ?
O16 C22 . 1.260(4) ?
O17 C22 . 1.259(4) ?
O18 C28 . 1.271(4) ?
O19 C28 . 1.246(4) ?
O20 C25 . 1.340(5) ?
O20 H20O . 0.8504 ?
N4 C23 . 1.331(5) ?
N4 C27 . 1.340(5) ?
C22 C23 . 1.533(5) ?
C23 C24 . 1.362(5) ?
C24 C25 . 1.401(5) ?
C24 H24A . 0.9300 ?
C25 C26 . 1.390(5) ?
C26 C27 . 1.378(6) ?
C26 H26A . 0.9300 ?
C27 C28 . 1.506(5) ?
N5 C29 . 1.497(4) ?
N5 H5NA . 0.8599 ?
N5 H5NB . 0.8600 ?
N5 H5NC . 0.8601 ?
N6 C31 . 1.489(4) ?
N6 H6NA . 0.8601 ?
N6 H6NB . 0.8600 ?
N6 H6NC . 0.8599 ?
C29 C30 . 1.501(4) ?
C29 H29A . 0.9700 ?
C29 H29B . 0.9700 ?
C30 C31 . 1.528(5) ?
C30 H30A . 0.9700 ?
C30 H30B . 0.9700 ?
C31 H31A . 0.9700 ?
C31 H31B . 0.9700 ?
N7 C32 . 1.488(4) ?
N7 H7NA . 0.8601 ?
N7 H7NB . 0.8600 ?
N7 H7NC . 0.8599 ?
N8 C34 . 1.475(4) ?
N8 H8NA . 0.8601 ?
N8 H8NB . 0.8600 ?
N8 H8NC . 0.8598 ?
C32 C33 . 1.512(5) ?
C32 H32A . 0.9700 ?
C32 H32B . 0.9700 ?
C33 C34 . 1.510(5) ?
C33 H33A . 0.9700 ?
C33 H33B . 0.9700 ?
C34 H34A . 0.9700 ?
C34 H34B . 0.9700 ?
O1W H1WA . 0.81(3) ?
O1W H1WB . 0.86(3) ?
O2W H2WA . 0.84(3) ?
O2W H2WB . 0.89(3) ?
O3W H3WA . 0.8200 ?
O3W H3WB . 0.8199 ?
O4W H4WA . 0.8200 ?
O4W H4WB . 0.8200 ?
O5W H5WA . 0.8199 ?
O5W H5WB . 0.8200 ?
O6W H6WA . 0.8200 ?
O6W H6WB . 0.8200 ?
O7W H7WA . 0.8201 ?
O7W H7WB . 0.8200 ?
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
O5 H5O O1W 2_564 0.82(4) 1.79(4) 2.577(5) 162(3) y
O10 H10O O12 1_565 0.89 1.73 2.613(4) 170 y
O15 H15O O2W 2_455 0.88(4) 1.73(4) 2.600(4) 170(4) y
O20 H20O O4 1_555 0.85 1.80 2.600(3) 156 y
N5 H5NA O14 2_654 0.86 2.16 3.019(4) 176 y
N5 H5NB O4W 1_555 0.86 1.94 2.804(4) 176 y
N5 H5NC O4 2_554 0.86 2.23 3.019(4) 152 y
N5 H5NC O7W 2_554 0.86 2.44 2.843(4) 110 ?
N6 H6NA O14 1_654 0.86 2.03 2.870(4) 164 y
N6 H6NB O5W 2_564 0.86 1.94 2.796(3) 174 y
N6 H6NC O9 1_554 0.86 1.93 2.771(4) 164 y
N7 H7NA O16 1_654 0.86 2.15 2.943(4) 153 y
N7 H7NB O19 2_654 0.86 1.99 2.714(4) 141 y
N7 H7NC O9 1_554 0.86 2.14 2.991(4) 169 y
N8 H8NA O6W 1_654 0.86 1.89 2.724(4) 164 y
N8 H8NB O2 1_554 0.86 2.00 2.828(4) 160 y
N8 H8NC O3W 2_664 0.86 1.94 2.791(4) 169 y
O1W H1WA O18 1_665 0.82(4) 1.90(4) 2.701(4) 164(4) y
O1W H1WB O1 1_555 0.86(3) 1.84(4) 2.690(4) 171(4) y
O2W H2WA O8 1_555 0.83(4) 1.94(4) 2.738(4) 163(3) y
O2W H2WB O13 1_655 0.89(3) 1.81(3) 2.688(4) 171(3) y
O3W H3WA O17 2_564 0.82 2.05 2.873(4) 179 y
O3W H3WB O3 2_564 0.82 2.14 2.950(3) 172 y
O4W H4WA O20 1_555 0.82 2.32 2.876(4) 126 y
O4W H4WB O11 2_554 0.82 2.06 2.862(3) 167 y
O5W H5WA O7 1_555 0.82 1.94 2.717(3) 158 y
O5W H5WB O17 2_564 0.82 2.05 2.846(3) 165 y
O6W H6WA O11 1_565 0.82 1.94 2.755(4) 169 y
O6W H6WB O7 1_555 0.82 1.96 2.726(3) 154 y
O7W H7WA O3 1_555 0.82 2.03 2.829(3) 164 y
O7W H7WB O17 1_555 0.82 2.14 2.953(3) 170 y
C12 H12A O6 2_565 0.93 2.33 3.209(5) 157 y
C26 H26A O16 2_554 0.93 2.56 3.448(5) 160 ?
C31 H31A O6 2_564 0.97 2.54 3.398(5) 148 ?
C31 H31B O19 2_654 0.97 2.44 3.400(4) 170 ?
C32 H32B O2 2_564 0.97 2.37 3.213(4) 145 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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N2 Zn1 O1 C1 . . . . 179.8(2) ?
N1 Zn1 O1 C1 . . . . 2.0(3) ?
O6 Zn1 O1 C1 . . . . -103.1(3) ?
O8 Zn1 O1 C1 . . . . 104.0(3) ?
O3 Zn1 O1 C1 . . . . 17.0(4) ?
N2 Zn1 O3 C7 . . . . -174.3(2) ?
N1 Zn1 O3 C7 . . . . 6.9(2) ?
O1 Zn1 O3 C7 . . . . -8.6(3) ?
O6 Zn1 O3 C7 . . . . 110.2(2) ?
O8 Zn1 O3 C7 . . . . -97.7(2) ?
N2 Zn1 N1 C6 . . . . 1.0(5) ?
O1 Zn1 N1 C6 . . . . 176.4(3) ?
O6 Zn1 N1 C6 . . . . -91.9(3) ?
O8 Zn1 N1 C6 . . . . 85.3(3) ?
O3 Zn1 N1 C6 . . . . 4.2(3) ?
N2 Zn1 N1 C2 . . . . 176.2(3) ?
O1 Zn1 N1 C2 . . . . -8.4(2) ?
O6 Zn1 N1 C2 . . . . 83.3(3) ?
O8 Zn1 N1 C2 . . . . -99.5(3) ?
O3 Zn1 N1 C2 . . . . 179.4(3) ?
Zn1 O1 C1 O2 . . . . -171.5(3) ?
Zn1 O1 C1 C2 . . . . 4.1(4) ?
C6 N1 C2 C3 . . . . 4.8(5) ?
Zn1 N1 C2 C3 . . . . -170.6(3) ?
C6 N1 C2 C1 . . . . -171.9(3) ?
Zn1 N1 C2 C1 . . . . 12.7(4) ?
O2 C1 C2 N1 . . . . 164.8(3) ?
O1 C1 C2 N1 . . . . -11.0(5) ?
O2 C1 C2 C3 . . . . -11.8(6) ?
O1 C1 C2 C3 . . . . 172.5(3) ?
N1 C2 C3 C4 . . . . -0.2(5) ?
C1 C2 C3 C4 . . . . 176.0(3) ?
C2 C3 C4 O5 . . . . 178.2(4) ?
C2 C3 C4 C5 . . . . -4.5(5) ?
O5 C4 C5 C6 . . . . -177.8(3) ?
C3 C4 C5 C6 . . . . 4.8(5) ?
C2 N1 C6 C5 . . . . -4.5(5) ?
Zn1 N1 C6 C5 . . . . 170.6(3) ?
C2 N1 C6 C7 . . . . 171.9(3) ?
Zn1 N1 C6 C7 . . . . -13.1(4) ?
C4 C5 C6 N1 . . . . -0.3(5) ?
C4 C5 C6 C7 . . . . -176.3(3) ?
Zn1 O3 C7 O4 . . . . 159.6(3) ?
Zn1 O3 C7 C6 . . . . -15.2(4) ?
N1 C6 C7 O4 . . . . -156.3(3) ?
C5 C6 C7 O4 . . . . 19.9(5) ?
N1 C6 C7 O3 . . . . 18.9(4) ?
C5 C6 C7 O3 . . . . -164.8(3) ?
N2 Zn1 O6 C8 . . . . -7.6(3) ?
N1 Zn1 O6 C8 . . . . 148.8(3) ?
O1 Zn1 O6 C8 . . . . -131.5(3) ?
O8 Zn1 O6 C8 . . . . -25.3(4) ?
O3 Zn1 O6 C8 . . . . 74.5(3) ?
N2 Zn1 O8 C14 . . . . 5.6(2) ?
N1 Zn1 O8 C14 . . . . -150.9(2) ?
O1 Zn1 O8 C14 . . . . 129.8(2) ?
O6 Zn1 O8 C14 . . . . 23.4(4) ?
O3 Zn1 O8 C14 . . . . -80.1(2) ?
N1 Zn1 N2 C9 . . . . -90.0(4) ?
O1 Zn1 N2 C9 . . . . 95.5(3) ?
O6 Zn1 N2 C9 . . . . 8.8(3) ?
O8 Zn1 N2 C9 . . . . -179.7(3) ?
O3 Zn1 N2 C9 . . . . -93.1(3) ?
N1 Zn1 N2 C13 . . . . 80.0(4) ?
O1 Zn1 N2 C13 . . . . -94.5(3) ?
O6 Zn1 N2 C13 . . . . 178.8(3) ?
O8 Zn1 N2 C13 . . . . -9.7(3) ?
O3 Zn1 N2 C13 . . . . 77.0(3) ?
Zn1 O6 C8 O7 . . . . -176.1(3) ?
Zn1 O6 C8 C9 . . . . 5.3(4) ?
C13 N2 C9 C10 . . . . 1.2(5) ?
Zn1 N2 C9 C10 . . . . 171.1(3) ?
C13 N2 C9 C8 . . . . -178.6(3) ?
Zn1 N2 C9 C8 . . . . -8.7(4) ?
O7 C8 C9 N2 . . . . -176.9(3) ?
O6 C8 C9 N2 . . . . 1.7(5) ?
O7 C8 C9 C10 . . . . 3.2(6) ?
O6 C8 C9 C10 . . . . -178.1(4) ?
N2 C9 C10 C11 . . . . -3.0(5) ?
C8 C9 C10 C11 . . . . 176.9(3) ?
C9 C10 C11 O10 . . . . -179.6(3) ?
C9 C10 C11 C12 . . . . 2.5(5) ?
O10 C11 C12 C13 . . . . -178.3(3) ?
C10 C11 C12 C13 . . . . -0.4(5) ?
C9 N2 C13 C12 . . . . 1.1(5) ?
Zn1 N2 C13 C12 . . . . -168.7(3) ?
C9 N2 C13 C14 . . . . -178.3(3) ?
Zn1 N2 C13 C14 . . . . 11.9(4) ?
C11 C12 C13 N2 . . . . -1.5(5) ?
C11 C12 C13 C14 . . . . 177.8(3) ?
Zn1 O8 C14 O9 . . . . -179.1(3) ?
Zn1 O8 C14 C13 . . . . -1.3(4) ?
N2 C13 C14 O9 . . . . 171.6(3) ?
C12 C13 C14 O9 . . . . -7.8(5) ?
N2 C13 C14 O8 . . . . -6.4(4) ?
C12 C13 C14 O8 . . . . 174.3(3) ?
N3 Zn2 O11 C15 . . . . 3.9(2) ?
N4 Zn2 O11 C15 . . . . -176.9(2) ?
O13 Zn2 O11 C15 . . . . 3.0(4) ?
O18 Zn2 O11 C15 . . . . -100.0(2) ?
O16 Zn2 O11 C15 . . . . 108.4(2) ?
N3 Zn2 O13 C21 . . . . -3.4(3) ?
N4 Zn2 O13 C21 . . . . 177.4(3) ?
O18 Zn2 O13 C21 . . . . 99.4(3) ?
O16 Zn2 O13 C21 . . . . -109.5(3) ?
O11 Zn2 O13 C21 . . . . -2.4(4) ?
N4 Zn2 N3 C16 . . . . -2.9(5) ?
O13 Zn2 N3 C16 . . . . 179.0(3) ?
O18 Zn2 N3 C16 . . . . 86.3(3) ?
O16 Zn2 N3 C16 . . . . -94.0(3) ?
O11 Zn2 N3 C16 . . . . -0.5(3) ?
N4 Zn2 N3 C20 . . . . 175.3(3) ?
O13 Zn2 N3 C20 . . . . -2.8(2) ?
O18 Zn2 N3 C20 . . . . -95.5(3) ?
O16 Zn2 N3 C20 . . . . 84.2(3) ?
O11 Zn2 N3 C20 . . . . 177.7(3) ?
Zn2 O11 C15 O12 . . . . 172.8(3) ?
Zn2 O11 C15 C16 . . . . -6.2(4) ?
C20 N3 C16 C17 . . . . -2.2(5) ?
Zn2 N3 C16 C17 . . . . 175.9(3) ?
C20 N3 C16 C15 . . . . 179.4(3) ?
Zn2 N3 C16 C15 . . . . -2.5(4) ?
O12 C15 C16 N3 . . . . -173.1(3) ?
O11 C15 C16 N3 . . . . 6.0(4) ?
O12 C15 C16 C17 . . . . 8.5(5) ?
O11 C15 C16 C17 . . . . -172.4(3) ?
N3 C16 C17 C18 . . . . -0.4(5) ?
C15 C16 C17 C18 . . . . 177.8(3) ?
C16 C17 C18 O15 . . . . -178.3(3) ?
C16 C17 C18 C19 . . . . 1.6(5) ?
O15 C18 C19 C20 . . . . 179.7(3) ?
C17 C18 C19 C20 . . . . -0.2(5) ?
C16 N3 C20 C19 . . . . 3.7(5) ?
Zn2 N3 C20 C19 . . . . -174.5(3) ?
C16 N3 C20 C21 . . . . -174.2(3) ?
Zn2 N3 C20 C21 . . . . 7.6(4) ?
C18 C19 C20 N3 . . . . -2.5(5) ?
C18 C19 C20 C21 . . . . 175.1(3) ?
Zn2 O13 C21 O14 . . . . -168.6(3) ?
Zn2 O13 C21 C20 . . . . 8.2(4) ?
N3 C20 C21 O14 . . . . 166.5(3) ?
C19 C20 C21 O14 . . . . -11.3(6) ?
N3 C20 C21 O13 . . . . -10.5(5) ?
C19 C20 C21 O13 . . . . 171.7(3) ?
N3 Zn2 O16 C22 . . . . 148.1(2) ?
N4 Zn2 O16 C22 . . . . -11.5(2) ?
O13 Zn2 O16 C22 . . . . -134.4(2) ?
O18 Zn2 O16 C22 . . . . -32.4(3) ?
O11 Zn2 O16 C22 . . . . 72.5(2) ?
N3 Zn2 O18 C28 . . . . -154.0(3) ?
N4 Zn2 O18 C28 . . . . 5.7(3) ?
O13 Zn2 O18 C28 . . . . 127.2(3) ?
O16 Zn2 O18 C28 . . . . 26.5(4) ?
O11 Zn2 O18 C28 . . . . -80.1(3) ?
N3 Zn2 N4 C23 . . . . -81.9(5) ?
O13 Zn2 N4 C23 . . . . 95.9(3) ?
O18 Zn2 N4 C23 . . . . -175.8(3) ?
O16 Zn2 N4 C23 . . . . 14.6(3) ?
O11 Zn2 N4 C23 . . . . -84.2(3) ?
N3 Zn2 N4 C27 . . . . 82.8(5) ?
O13 Zn2 N4 C27 . . . . -99.5(3) ?
O18 Zn2 N4 C27 . . . . -11.2(3) ?
O16 Zn2 N4 C27 . . . . 179.2(3) ?
O11 Zn2 N4 C27 . . . . 80.4(3) ?
Zn2 O16 C22 O17 . . . . -174.4(3) ?
Zn2 O16 C22 C23 . . . . 7.3(4) ?
C27 N4 C23 C24 . . . . -0.9(5) ?
Zn2 N4 C23 C24 . . . . 163.4(3) ?
C27 N4 C23 C22 . . . . -179.5(3) ?
Zn2 N4 C23 C22 . . . . -15.2(4) ?
O17 C22 C23 N4 . . . . -174.4(3) ?
O16 C22 C23 N4 . . . . 4.0(4) ?
O17 C22 C23 C24 . . . . 7.0(5) ?
O16 C22 C23 C24 . . . . -174.5(3) ?
N4 C23 C24 C25 . . . . 0.2(5) ?
C22 C23 C24 C25 . . . . 178.5(3) ?
C23 C24 C25 O20 . . . . 179.6(3) ?
C23 C24 C25 C26 . . . . 0.8(5) ?
O20 C25 C26 C27 . . . . -179.8(3) ?
C24 C25 C26 C27 . . . . -1.1(5) ?
C23 N4 C27 C26 . . . . 0.7(5) ?
Zn2 N4 C27 C26 . . . . -163.9(3) ?
C23 N4 C27 C28 . . . . 179.0(3) ?
Zn2 N4 C27 C28 . . . . 14.4(4) ?
C25 C26 C27 N4 . . . . 0.3(5) ?
C25 C26 C27 C28 . . . . -177.8(3) ?
Zn2 O18 C28 O19 . . . . -177.3(3) ?
Zn2 O18 C28 C27 . . . . 0.0(4) ?
N4 C27 C28 O19 . . . . 168.4(3) ?
C26 C27 C28 O19 . . . . -13.3(6) ?
N4 C27 C28 O18 . . . . -9.1(5) ?
C26 C27 C28 O18 . . . . 169.2(3) ?
N5 C29 C30 C31 . . . . -175.7(3) ?
C29 C30 C31 N6 . . . . -81.2(4) ?
N7 C32 C33 C34 . . . . 176.7(3) ?
C32 C33 C34 N8 . . . . 169.1(3) ?
