#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/23/2222310.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_2222310
loop_
_publ_author_name
'Lu, Xiao-Ping'
'Zhu, Miao-Li'
'Lu, Li-Ping'
_publ_section_title
;(μ-Acetato){μ-1,3-bis[2-(2-oxidobenzylideneamino)ethyl]-2-(2-oxidophenyl)-1,3-imidazolidine}dizinc(II)
 ethanol disolvate dihydrate
;
_journal_coeditor_code           HB2964
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m729
_journal_page_last               m730
_journal_paper_doi               10.1107/S1600536809020716
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac
'[Zn2 (C27 H27 N4 O3) (C2 H3 O2)], 2C H6 O, 2H2 O'
_chemical_formula_moiety         ' C29 H30 N4 O5 Zn2, 2(C2 H6 O), 2(H2 O)'
_chemical_formula_sum            'C33 H46 N4 O9 Zn2'
_chemical_formula_weight         773.48
_chemical_name_systematic
;
(μ-Acetato){μ-1,3-bis[2-(2-oxidobenzylideneamino)ethyl]-2-(2-oxidophenyl)-
1,3-imidazolidine}dizinc(II) ethanol disolvate 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                91.972(6)
_cell_angle_beta                 93.944(5)
_cell_angle_gamma                110.833(5)
_cell_formula_units_Z            2
_cell_length_a                   10.140(3)
_cell_length_b                   11.540(4)
_cell_length_c                   16.066(5)
_cell_measurement_reflns_used    4728
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.46
_cell_measurement_theta_min      2.15
_cell_volume                     1749.4(10)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL/PC (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 26.46
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'SMART 1K CCD'
_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  0.0182
_diffrn_reflns_av_sigmaI/netI    0.0356
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8975
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.89
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.429
_exptl_absorpt_correction_T_max  0.958
_exptl_absorpt_correction_T_min  0.744
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS;Bruker, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.824
_refine_diff_density_min         -0.598
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     437
_refine_ls_number_reflns         5943
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0454
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0929P)²+0.4983P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1295
_refine_ls_wR_factor_ref         0.1512
_reflns_number_gt                4785
_reflns_number_total             5943
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hb2964.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               2222310
_cod_database_fobs_code          2222310
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 0.08495(4) 0.22680(4) 0.14633(3) 0.05247(17) Uani d . 1 . .
Zn Zn2 0.20169(5) 0.50951(4) 0.22548(3) 0.05443(17) Uani d . 1 . .
N N1 0.0865(3) 0.0549(3) 0.1233(2) 0.0569(8) Uani d . 1 . .
N N2 0.3245(3) 0.2542(3) 0.1953(2) 0.0536(7) Uani d . 1 . .
N N3 0.4056(3) 0.4539(3) 0.2503(2) 0.0566(8) Uani d . 1 . .
N N4 0.3384(3) 0.6668(3) 0.2863(2) 0.0618(8) Uani d . 1 . .
C C1 -0.2122(4) 0.0545(4) 0.1133(2) 0.0597(10) Uani d . 1 . .
C C2 -0.3590(4) 0.0315(4) 0.1036(3) 0.0719(12) Uani d . 1 . .
H H2 -0.3898 0.0983 0.1070 0.086 Uiso calc R 1 . .
C C3 -0.4571(5) -0.0861(5) 0.0895(3) 0.0774(13) Uani d . 1 . .
H H3 -0.5528 -0.0975 0.0838 0.093 Uiso calc R 1 . .
C C4 -0.4167(5) -0.1883(5) 0.0836(3) 0.0751(12) Uani d . 1 . .
H H4 -0.4839 -0.2682 0.0752 0.090 Uiso calc R 1 . .
C C5 -0.2739(5) -0.1683(4) 0.0907(3) 0.0692(11) Uani d . 1 . .
H H5 -0.2455 -0.2364 0.0861 0.083 Uiso calc R 1 . .
C C6 -0.1709(4) -0.0504(3) 0.1043(2) 0.0544(9) Uani d . 1 . .
C C7 -0.0231(4) -0.0419(4) 0.1092(2) 0.0566(9) Uani d . 1 . .
H H7 -0.0080 -0.1163 0.1011 0.068 Uiso calc R 1 . .
C C8 0.2267(4) 0.0441(4) 0.1272(3) 0.0612(10) Uani d . 1 . .
H H8A 0.2710 0.0709 0.0761 0.073 Uiso calc R 1 . .
H H8B 0.2175 -0.0418 0.1332 0.073 Uiso calc R 1 . .
C C9 0.3153(4) 0.1239(4) 0.2005(3) 0.0628(10) Uani d . 1 . .
H H9A 0.2744 0.0921 0.2516 0.075 Uiso calc R 1 . .
H H9B 0.4098 0.1206 0.2024 0.075 Uiso calc R 1 . .
C C10 0.4315(4) 0.3269(4) 0.1393(3) 0.0664(11) Uani d . 1 . .
H H10A 0.5082 0.2954 0.1376 0.080 Uiso calc R 1 . .
H H10B 0.3882 0.3223 0.0829 0.080 Uiso calc R 1 . .
C C11 0.4848(4) 0.4573(4) 0.1762(3) 0.0694(11) Uani d . 1 . .
H H11A 0.5858 0.4853 0.1921 0.083 Uiso calc R 1 . .
H H11B 0.4670 0.5127 0.1366 0.083 Uiso calc R 1 . .
C C12 0.3722(4) 0.3261(4) 0.2764(2) 0.0546(9) Uani d . 1 . .
H H12 0.4596 0.3164 0.2992 0.065 Uiso calc R 1 . .
C C13 0.2647(4) 0.2889(3) 0.3391(2) 0.0520(8) Uani d . 1 . .
C C14 0.2967(5) 0.2487(4) 0.4157(3) 0.0667(11) Uani d . 1 . .
H H14 0.3854 0.2435 0.4276 0.080 Uiso calc R 1 . .
C C15 0.1989(5) 0.2163(5) 0.4743(3) 0.0780(13) Uani d . 1 . .
H H15 0.2220 0.1906 0.5257 0.094 Uiso calc R 1 . .
C C16 0.0674(5) 0.2222(5) 0.4565(3) 0.0785(13) Uani d . 1 . .
H H16 0.0010 0.1994 0.4958 0.094 Uiso calc R 1 . .
C C17 0.0326(4) 0.2613(4) 0.3813(3) 0.0613(10) Uani d . 1 . .
H H17 -0.0570 0.2652 0.3705 0.074 Uiso calc R 1 . .
C C18 0.1289(4) 0.2953(3) 0.3212(2) 0.0477(8) Uani d . 1 . .
C C19 0.4876(4) 0.5472(4) 0.3184(3) 0.0697(11) Uani d . 1 . .
H H19A 0.5846 0.5499 0.3242 0.084 Uiso calc R 1 . .
H H19B 0.4467 0.5235 0.3709 0.084 Uiso calc R 1 . .
C C20 0.4862(4) 0.6744(4) 0.2993(3) 0.0731(12) Uani d . 1 . .
H H20A 0.5351 0.7340 0.3454 0.088 Uiso calc R 1 . .
H H20B 0.5344 0.7017 0.2494 0.088 Uiso calc R 1 . .
C C21 0.3042(4) 0.7583(4) 0.3131(3) 0.0612(10) Uani d . 1 . .
H H21 0.3772 0.8267 0.3392 0.073 Uiso calc R 1 . .
C C22 0.1655(4) 0.7655(4) 0.3069(2) 0.0566(9) Uani d . 1 . .
C C23 0.1567(5) 0.8780(4) 0.3388(3) 0.0633(10) Uani d . 1 . .
H H23 0.2382 0.9391 0.3641 0.076 Uiso calc R 1 . .
C C24 0.0333(5) 0.9001(4) 0.3339(3) 0.0696(11) Uani d . 1 . .
H H24 0.0307 0.9755 0.3545 0.084 Uiso calc R 1 . .
C C25 -0.0882(5) 0.8085(4) 0.2975(3) 0.0702(11) Uani d . 1 . .
H H25 -0.1731 0.8225 0.2930 0.084 Uiso calc R 1 . .
C C26 -0.0841(4) 0.6961(4) 0.2678(3) 0.0630(10) Uani d . 1 . .
H H26 -0.1677 0.6347 0.2452 0.076 Uiso calc R 1 . .
C C27 0.0417(4) 0.6716(4) 0.2707(2) 0.0537(9) Uani d . 1 . .
C C28 0.1736(4) 0.4442(5) 0.0426(3) 0.0613(10) Uani d . 1 . .
C C29 0.1851(7) 0.4939(6) -0.0427(3) 0.0991(18) Uani d . 1 . .
H H29A 0.2444 0.4622 -0.0733 0.149 Uiso calc R 1 . .
H H29B 0.2259 0.5830 -0.0374 0.149 Uiso calc R 1 . .
H H29C 0.0926 0.4684 -0.0719 0.149 Uiso calc R 1 . .
O O1 -0.1248(3) 0.1685(3) 0.1286(2) 0.0772(9) Uani d . 1 . .
O O2 0.0941(2) 0.3340(2) 0.24742(14) 0.0472(5) Uani d . 1 . .
O O3 0.1323(4) 0.3318(3) 0.04947(18) 0.0733(8) Uani d . 1 . .
O O4 0.2108(4) 0.5244(3) 0.1030(2) 0.0794(9) Uani d . 1 . .
O O5 0.0387(3) 0.5631(3) 0.2420(2) 0.0691(8) Uani d . 1 . .
O O6 0.2092(3) 0.6480(3) 0.7851(2) 0.0703(8) Uani d . 1 . .
H H6A 0.2034 0.7153 0.8090 0.105 Uiso d R 1 . .
H H6B 0.1418 0.5853 0.7990 0.105 Uiso d R 1 . .
O O7 0.1725(9) 0.7596(7) 0.0605(5) 0.213(4) Uani d . 1 . .
H H7A 0.2031 0.7019 0.0718 0.320 Uiso d R 1 . .
H H7B 0.2001 0.7860 0.0128 0.320 Uiso d R 1 . .
C C30 0.2098(9) 0.5605(8) 0.5762(4) 0.127(3) Uani d . 1 . .
H H30A 0.2234 0.4844 0.5905 0.153 Uiso calc R 1 . .
H H30B 0.1117 0.5502 0.5817 0.153 Uiso calc R 1 . .
C C31 0.2435(14) 0.5870(10) 0.4942(5) 0.199(6) Uani d . 1 . .
H H31A 0.1894 0.6334 0.4710 0.299 Uiso calc R 1 . .
H H31B 0.2215 0.5107 0.4609 0.299 Uiso calc R 1 . .
H H31C 0.3427 0.6350 0.4944 0.299 Uiso calc R 1 . .
O O8 0.3030(4) 0.6641(5) 0.6310(3) 0.1170(15) Uani d . 1 . .
H H8 0.2853 0.6509 0.6796 0.175 Uiso calc R 1 . .
C C32 0.6498(10) 0.0359(9) 0.4137(6) 0.139(3) Uani d U 1 . .
H H32A 0.6157 -0.0467 0.4342 0.167 Uiso calc R 1 . .
H H32B 0.7338 0.0879 0.4482 0.167 Uiso calc R 1 . .
C C33 0.6737(12) 0.0333(9) 0.3300(7) 0.185(5) Uani d . 1 . .
H H33A 0.6241 -0.0489 0.3049 0.278 Uiso calc R 1 . .
H H33B 0.7733 0.0557 0.3249 0.278 Uiso calc R 1 . .
H H33C 0.6402 0.0911 0.3022 0.278 Uiso calc RD 1 . .
O O9 0.5470(10) 0.0873(7) 0.4090(7) 0.232(4) Uani d U 1 . .
H H9 0.5842 0.1632 0.4112 0.349 Uiso calc RD 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
O2 Zn1 O3 . . 108.98(12) n
O2 Zn1 O1 . . 93.56(11) n
O3 Zn1 O1 . . 98.80(15) n
O2 Zn1 N1 . . 135.96(11) n
O3 Zn1 N1 . . 113.08(13) n
O1 Zn1 N1 . . 92.47(13) n
O2 Zn1 N2 . . 84.15(10) n
O3 Zn1 N2 . . 96.71(12) n
O1 Zn1 N2 . . 164.21(13) n
N1 Zn1 N2 . . 78.67(12) n
O2 Zn2 O4 . . 109.20(12) n
O2 Zn2 O5 . . 93.41(11) n
O4 Zn2 O5 . . 99.82(14) n
O2 Zn2 N4 . . 139.65(12) n
O4 Zn2 N4 . . 109.35(14) n
O5 Zn2 N4 . . 91.40(13) n
O2 Zn2 N3 . . 84.67(10) n
O4 Zn2 N3 . . 97.01(13) n
O5 Zn2 N3 . . 162.73(13) n
N4 Zn2 N3 . . 79.32(13) n
C7 N1 C8 . . 119.3(3) ?
C7 N1 Zn1 . . 124.7(3) ?
C8 N1 Zn1 . . 115.9(3) ?
C12 N2 C9 . . 112.3(3) ?
C12 N2 C10 . . 103.0(3) ?
C9 N2 C10 . . 113.8(3) ?
C12 N2 Zn1 . . 113.4(2) ?
C9 N2 Zn1 . . 101.4(2) ?
C10 N2 Zn1 . . 113.3(2) ?
C12 N3 C11 . . 103.6(3) ?
C12 N3 C19 . . 111.6(3) ?
C11 N3 C19 . . 113.1(3) ?
C12 N3 Zn2 . . 113.5(2) ?
C11 N3 Zn2 . . 114.1(2) ?
C19 N3 Zn2 . . 101.3(2) ?
C21 N4 C20 . . 119.6(4) ?
C21 N4 Zn2 . . 124.6(3) ?
C20 N4 Zn2 . . 115.8(3) ?
O1 C1 C2 . . 118.7(4) ?
O1 C1 C6 . . 124.7(4) ?
C2 C1 C6 . . 116.6(4) ?
C3 C2 C1 . . 121.9(4) ?
C3 C2 H2 . . 119.1 ?
C1 C2 H2 . . 119.1 ?
C2 C3 C4 . . 121.3(4) ?
C2 C3 H3 . . 119.4 ?
C4 C3 H3 . . 119.4 ?
C5 C4 C3 . . 118.1(4) ?
C5 C4 H4 . . 121.0 ?
C3 C4 H4 . . 121.0 ?
C4 C5 C6 . . 122.4(4) ?
C4 C5 H5 . . 118.8 ?
C6 C5 H5 . . 118.8 ?
C5 C6 C1 . . 119.6(4) ?
C5 C6 C7 . . 116.9(4) ?
C1 C6 C7 . . 123.4(3) ?
N1 C7 C6 . . 127.4(3) ?
N1 C7 H7 . . 116.3 ?
C6 C7 H7 . . 116.3 ?
N1 C8 C9 . . 108.4(3) ?
N1 C8 H8A . . 110.0 ?
C9 C8 H8A . . 110.0 ?
N1 C8 H8B . . 110.0 ?
C9 C8 H8B . . 110.0 ?
H8A C8 H8B . . 108.4 ?
N2 C9 C8 . . 111.1(3) ?
N2 C9 H9A . . 109.4 ?
C8 C9 H9A . . 109.4 ?
N2 C9 H9B . . 109.4 ?
C8 C9 H9B . . 109.4 ?
H9A C9 H9B . . 108.0 ?
C11 C10 N2 . . 105.4(3) ?
C11 C10 H10A . . 110.7 ?
N2 C10 H10A . . 110.7 ?
C11 C10 H10B . . 110.7 ?
N2 C10 H10B . . 110.7 ?
H10A C10 H10B . . 108.8 ?
N3 C11 C10 . . 105.2(3) ?
N3 C11 H11A . . 110.7 ?
C10 C11 H11A . . 110.7 ?
N3 C11 H11B . . 110.7 ?
C10 C11 H11B . . 110.7 ?
H11A C11 H11B . . 108.8 ?
N3 C12 N2 . . 101.1(3) ?
N3 C12 C13 . . 114.4(3) ?
N2 C12 C13 . . 113.5(3) ?
N3 C12 H12 . . 109.2 ?
N2 C12 H12 . . 109.2 ?
C13 C12 H12 . . 109.2 ?
C14 C13 C18 . . 119.1(3) ?
C14 C13 C12 . . 120.7(3) ?
C18 C13 C12 . . 120.2(3) ?
C15 C14 C13 . . 120.9(4) ?
C15 C14 H14 . . 119.5 ?
C13 C14 H14 . . 119.5 ?
C16 C15 C14 . . 119.7(4) ?
C16 C15 H15 . . 120.1 ?
C14 C15 H15 . . 120.1 ?
C17 C16 C15 . . 120.7(4) ?
C17 C16 H16 . . 119.6 ?
C15 C16 H16 . . 119.6 ?
C16 C17 C18 . . 121.0(4) ?
C16 C17 H17 . . 119.5 ?
C18 C17 H17 . . 119.5 ?
O2 C18 C17 . . 120.8(3) ?
O2 C18 C13 . . 120.7(3) ?
C17 C18 C13 . . 118.6(3) ?
N3 C19 C20 . . 110.2(4) ?
N3 C19 H19A . . 109.6 ?
C20 C19 H19A . . 109.6 ?
N3 C19 H19B . . 109.6 ?
C20 C19 H19B . . 109.6 ?
H19A C19 H19B . . 108.1 ?
N4 C20 C19 . . 108.8(3) ?
N4 C20 H20A . . 109.9 ?
C19 C20 H20A . . 109.9 ?
N4 C20 H20B . . 109.9 ?
C19 C20 H20B . . 109.9 ?
H20A C20 H20B . . 108.3 ?
N4 C21 C22 . . 126.8(4) ?
N4 C21 H21 . . 116.6 ?
C22 C21 H21 . . 116.6 ?
C27 C22 C23 . . 118.9(4) ?
C27 C22 C21 . . 125.2(4) ?
C23 C22 C21 . . 115.9(4) ?
C24 C23 C22 . . 122.4(4) ?
C24 C23 H23 . . 118.8 ?
C22 C23 H23 . . 118.8 ?
C23 C24 C25 . . 118.7(4) ?
C23 C24 H24 . . 120.6 ?
C25 C24 H24 . . 120.6 ?
C24 C25 C26 . . 120.4(4) ?
C24 C25 H25 . . 119.8 ?
C26 C25 H25 . . 119.8 ?
C25 C26 C27 . . 122.1(4) ?
C25 C26 H26 . . 118.9 ?
C27 C26 H26 . . 118.9 ?
O5 C27 C26 . . 119.3(4) ?
O5 C27 C22 . . 123.3(3) ?
C26 C27 C22 . . 117.4(4) ?
O3 C28 O4 . . 124.7(4) ?
O3 C28 C29 . . 119.7(4) ?
O4 C28 C29 . . 115.7(4) ?
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 ?
C1 O1 Zn1 . . 127.1(3) ?
C18 O2 Zn1 . . 116.5(2) ?
C18 O2 Zn2 . . 116.3(2) ?
Zn1 O2 Zn2 . . 108.80(11) ?
C28 O3 Zn1 . . 133.2(3) ?
C28 O4 Zn2 . . 131.8(3) ?
C27 O5 Zn2 . . 128.0(2) ?
H6A O6 H6B . . 108.8 ?
H7A O7 H7B . . 108.3 ?
C31 C30 O8 . . 107.5(8) ?
C31 C30 H30A . . 110.2 ?
O8 C30 H30A . . 110.2 ?
C31 C30 H30B . . 110.2 ?
O8 C30 H30B . . 110.2 ?
H30A C30 H30B . . 108.5 ?
C30 C31 H31A . . 109.5 ?
C30 C31 H31B . . 109.5 ?
H31A C31 H31B . . 109.5 ?
C30 C31 H31C . . 109.5 ?
H31A C31 H31C . . 109.5 ?
H31B C31 H31C . . 109.5 ?
C30 O8 H8 . . 109.5 ?
O9 C32 C33 . . 99.1(10) ?
O9 C32 H32A . . 111.9 ?
C33 C32 H32A . . 111.9 ?
O9 C32 H32B . . 111.9 ?
C33 C32 H32B . . 112.0 ?
H32A C32 H32B . . 109.6 ?
C32 C33 H33A . . 109.5 ?
C32 C33 H33B . . 109.5 ?
H33A C33 H33B . . 109.5 ?
C32 C33 H33C . . 109.5 ?
H33A C33 H33C . . 109.5 ?
H33B C33 H33C . . 109.5 ?
C32 O9 H9 . . 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 O2 . 1.984(2) y
Zn1 O3 . 1.984(3) y
Zn1 O1 . 1.986(3) y
Zn1 N1 . 2.011(3) y
Zn1 N2 . 2.407(3) y
Zn2 O2 . 1.987(2) y
Zn2 O4 . 1.987(3) y
Zn2 O5 . 1.991(3) y
Zn2 N4 . 2.019(3) y
Zn2 N3 . 2.386(3) y
N1 C7 . 1.265(5) ?
N1 C8 . 1.468(5) ?
N2 C12 . 1.474(5) ?
N2 C9 . 1.479(5) ?
N2 C10 . 1.493(5) ?
N3 C12 . 1.474(5) ?
N3 C11 . 1.476(5) ?
N3 C19 . 1.485(5) ?
N4 C21 . 1.292(5) ?
N4 C20 . 1.469(5) ?
C1 O1 . 1.302(5) ?
C1 C2 . 1.412(6) ?
C1 C6 . 1.421(5) ?
C2 C3 . 1.368(7) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.381(7) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.378(7) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.389(6) ?
C5 H5 . 0.9300 ?
C6 C7 . 1.463(5) ?
C7 H7 . 0.9300 ?
C8 C9 . 1.495(6) ?
C8 H8A . 0.9700 ?
C8 H8B . 0.9700 ?
C9 H9A . 0.9700 ?
C9 H9B . 0.9700 ?
C10 C11 . 1.491(7) ?
C10 H10A . 0.9700 ?
C10 H10B . 0.9700 ?
C11 H11A . 0.9700 ?
C11 H11B . 0.9700 ?
C12 C13 . 1.496(5) ?
C12 H12 . 0.9800 ?
C13 C14 . 1.387(5) ?
C13 C18 . 1.415(5) ?
C14 C15 . 1.378(6) ?
C14 H14 . 0.9300 ?
C15 C16 . 1.370(7) ?
C15 H15 . 0.9300 ?
C16 C17 . 1.370(6) ?
C16 H16 . 0.9300 ?
C17 C18 . 1.387(5) ?
C17 H17 . 0.9300 ?
C18 O2 . 1.350(4) ?
C19 C20 . 1.515(7) ?
C19 H19A . 0.9700 ?
C19 H19B . 0.9700 ?
C20 H20A . 0.9700 ?
C20 H20B . 0.9700 ?
C21 C22 . 1.435(6) ?
C21 H21 . 0.9300 ?
C22 C27 . 1.406(5) ?
C22 C23 . 1.414(6) ?
C23 C24 . 1.361(6) ?
C23 H23 . 0.9300 ?
C24 C25 . 1.381(7) ?
C24 H24 . 0.9300 ?
C25 C26 . 1.382(6) ?
C25 H25 . 0.9300 ?
C26 C27 . 1.400(6) ?
C26 H26 . 0.9300 ?
C27 O5 . 1.308(5) ?
C28 O3 . 1.225(5) ?
C28 O4 . 1.256(5) ?
C28 C29 . 1.500(6) ?
C29 H29A . 0.9600 ?
C29 H29B . 0.9600 ?
C29 H29C . 0.9600 ?
O6 H6A . 0.8774 ?
O6 H6B . 0.8491 ?
O7 H7A . 0.8487 ?
O7 H7B . 0.8620 ?
C30 C31 . 1.400(10) ?
C30 O8 . 1.452(9) ?
C30 H30A . 0.9700 ?
C30 H30B . 0.9700 ?
C31 H31A . 0.9600 ?
C31 H31B . 0.9600 ?
C31 H31C . 0.9600 ?
O8 H8 . 0.8200 ?
C32 O9 . 1.370(11) ?
C32 C33 . 1.383(12) ?
C32 H32A . 0.9700 ?
C32 H32B . 0.9700 ?
C33 H33A . 0.9600 ?
C33 H33B . 0.9600 ?
C33 H33C . 0.9600 ?
O9 H9 . 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
C8 H8B O7 1_545 0.97 2.41 3.259(8) 145 y
C12 H12 O8 2_666 0.98 2.52 3.482(5) 169 y
O6 H6B O5 2_566 0.85 2.06 2.804(4) 146 y
O6 H6A O1 2_566 0.88 2.05 2.896(4) 161 y
O7 H7A O4 . 0.85 2.15 2.971(8) 162 y
O7 H7B O1 2_565 0.86 2.48 3.225(9) 145 y
O8 H8 O6 . 0.82 1.91 2.701(5) 163 y
O9 H9 O8 2_666 0.82 2.08 2.849(9) 157 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
O2 Zn1 N1 C7 . . . . 94.1(3) ?
O3 Zn1 N1 C7 . . . . -104.3(3) ?
O1 Zn1 N1 C7 . . . . -3.6(3) ?
N2 Zn1 N1 C7 . . . . 163.2(3) ?
O2 Zn1 N1 C8 . . . . -83.2(3) ?
O3 Zn1 N1 C8 . . . . 78.5(3) ?
O1 Zn1 N1 C8 . . . . 179.1(3) ?
N2 Zn1 N1 C8 . . . . -14.1(3) ?
O2 Zn1 N2 C12 . . . . 3.6(2) ?
O3 Zn1 N2 C12 . . . . 112.1(3) ?
O1 Zn1 N2 C12 . . . . -78.7(5) ?
N1 Zn1 N2 C12 . . . . -135.6(3) ?
O2 Zn1 N2 C9 . . . . 124.3(2) ?
O3 Zn1 N2 C9 . . . . -127.2(2) ?
O1 Zn1 N2 C9 . . . . 41.9(5) ?
N1 Zn1 N2 C9 . . . . -15.0(2) ?
O2 Zn1 N2 C10 . . . . -113.3(3) ?
O3 Zn1 N2 C10 . . . . -4.8(3) ?
O1 Zn1 N2 C10 . . . . 164.3(4) ?
N1 Zn1 N2 C10 . . . . 107.5(3) ?
O2 Zn2 N3 C12 . . . . -4.4(2) ?
O4 Zn2 N3 C12 . . . . -113.1(3) ?
O5 Zn2 N3 C12 . . . . 79.9(5) ?
N4 Zn2 N3 C12 . . . . 138.4(3) ?
O2 Zn2 N3 C11 . . . . 114.0(3) ?
O4 Zn2 N3 C11 . . . . 5.3(3) ?
O5 Zn2 N3 C11 . . . . -161.7(4) ?
N4 Zn2 N3 C11 . . . . -103.2(3) ?
O2 Zn2 N3 C19 . . . . -124.1(3) ?
O4 Zn2 N3 C19 . . . . 127.2(3) ?
O5 Zn2 N3 C19 . . . . -39.8(5) ?
N4 Zn2 N3 C19 . . . . 18.7(3) ?
O2 Zn2 N4 C21 . . . . -101.8(4) ?
O4 Zn2 N4 C21 . . . . 96.1(4) ?
O5 Zn2 N4 C21 . . . . -4.9(4) ?
N3 Zn2 N4 C21 . . . . -170.2(4) ?
O2 Zn2 N4 C20 . . . . 78.5(3) ?
O4 Zn2 N4 C20 . . . . -83.6(3) ?
O5 Zn2 N4 C20 . . . . 175.5(3) ?
N3 Zn2 N4 C20 . . . . 10.2(3) ?
O1 C1 C2 C3 . . . . -178.3(5) ?
C6 C1 C2 C3 . . . . 2.4(7) ?
C1 C2 C3 C4 . . . . -0.3(8) ?
C2 C3 C4 C5 . . . . -1.3(7) ?
C3 C4 C5 C6 . . . . 0.8(7) ?
C4 C5 C6 C1 . . . . 1.3(6) ?
C4 C5 C6 C7 . . . . -179.0(4) ?
O1 C1 C6 C5 . . . . 177.9(4) ?
C2 C1 C6 C5 . . . . -2.8(6) ?
O1 C1 C6 C7 . . . . -1.7(6) ?
C2 C1 C6 C7 . . . . 177.6(4) ?
C8 N1 C7 C6 . . . . 179.0(4) ?
Zn1 N1 C7 C6 . . . . 1.8(6) ?
C5 C6 C7 N1 . . . . -178.0(4) ?
C1 C6 C7 N1 . . . . 1.6(6) ?
C7 N1 C8 C9 . . . . -135.9(4) ?
Zn1 N1 C8 C9 . . . . 41.5(4) ?
C12 N2 C9 C8 . . . . 162.5(3) ?
C10 N2 C9 C8 . . . . -81.0(4) ?
Zn1 N2 C9 C8 . . . . 41.1(3) ?
N1 C8 C9 N2 . . . . -56.5(4) ?
C12 N2 C10 C11 . . . . -26.8(4) ?
C9 N2 C10 C11 . . . . -148.6(3) ?
Zn1 N2 C10 C11 . . . . 96.2(3) ?
C12 N3 C11 C10 . . . . 28.0(4) ?
C19 N3 C11 C10 . . . . 149.0(3) ?
Zn2 N3 C11 C10 . . . . -95.8(3) ?
N2 C10 C11 N3 . . . . -0.7(4) ?
C11 N3 C12 N2 . . . . -44.8(3) ?
C19 N3 C12 N2 . . . . -166.8(3) ?
Zn2 N3 C12 N2 . . . . 79.5(3) ?
C11 N3 C12 C13 . . . . -167.2(3) ?
C19 N3 C12 C13 . . . . 70.8(4) ?
Zn2 N3 C12 C13 . . . . -42.9(4) ?
C9 N2 C12 N3 . . . . 166.8(3) ?
C10 N2 C12 N3 . . . . 43.9(3) ?
Zn1 N2 C12 N3 . . . . -79.0(3) ?
C9 N2 C12 C13 . . . . -70.2(4) ?
C10 N2 C12 C13 . . . . 166.9(3) ?
Zn1 N2 C12 C13 . . . . 44.1(4) ?
N3 C12 C13 C14 . . . . -122.5(4) ?
N2 C12 C13 C14 . . . . 122.1(4) ?
N3 C12 C13 C18 . . . . 57.0(5) ?
N2 C12 C13 C18 . . . . -58.4(5) ?
C18 C13 C14 C15 . . . . -0.7(7) ?
C12 C13 C14 C15 . . . . 178.9(4) ?
C13 C14 C15 C16 . . . . 0.9(8) ?
C14 C15 C16 C17 . . . . -0.8(8) ?
C15 C16 C17 C18 . . . . 0.4(8) ?
C16 C17 C18 O2 . . . . -179.9(4) ?
C16 C17 C18 C13 . . . . -0.1(6) ?
C14 C13 C18 O2 . . . . 180.0(4) ?
C12 C13 C18 O2 . . . . 0.4(5) ?
C14 C13 C18 C17 . . . . 0.3(6) ?
C12 C13 C18 C17 . . . . -179.3(4) ?
C12 N3 C19 C20 . . . . -164.7(3) ?
C11 N3 C19 C20 . . . . 78.9(4) ?
Zn2 N3 C19 C20 . . . . -43.7(4) ?
C21 N4 C20 C19 . . . . 142.6(4) ?
Zn2 N4 C20 C19 . . . . -37.8(5) ?
N3 C19 C20 N4 . . . . 56.2(5) ?
C20 N4 C21 C22 . . . . -179.0(4) ?
Zn2 N4 C21 C22 . . . . 1.4(6) ?
N4 C21 C22 C27 . . . . 0.7(7) ?
N4 C21 C22 C23 . . . . -177.9(4) ?
C27 C22 C23 C24 . . . . -1.7(6) ?
C21 C22 C23 C24 . . . . 177.0(4) ?
C22 C23 C24 C25 . . . . 1.1(7) ?
C23 C24 C25 C26 . . . . 0.8(7) ?
C24 C25 C26 C27 . . . . -2.0(7) ?
C25 C26 C27 O5 . . . . 179.6(4) ?
C25 C26 C27 C22 . . . . 1.3(6) ?
C23 C22 C27 O5 . . . . -177.7(4) ?
C21 C22 C27 O5 . . . . 3.6(6) ?
C23 C22 C27 C26 . . . . 0.5(6) ?
C21 C22 C27 C26 . . . . -178.1(4) ?
C2 C1 O1 Zn1 . . . . 179.1(3) ?
C6 C1 O1 Zn1 . . . . -1.6(6) ?
O2 Zn1 O1 C1 . . . . -132.8(4) ?
O3 Zn1 O1 C1 . . . . 117.4(4) ?
N1 Zn1 O1 C1 . . . . 3.6(4) ?
N2 Zn1 O1 C1 . . . . -51.7(7) ?
C17 C18 O2 Zn1 . . . . -114.9(3) ?
C13 C18 O2 Zn1 . . . . 65.3(4) ?
C17 C18 O2 Zn2 . . . . 114.7(3) ?
C13 C18 O2 Zn2 . . . . -65.0(4) ?
O3 Zn1 O2 C18 . . . . -150.8(2) ?
O1 Zn1 O2 C18 . . . . 108.6(2) ?
N1 Zn1 O2 C18 . . . . 11.3(3) ?
N2 Zn1 O2 C18 . . . . -55.7(2) ?
O3 Zn1 O2 Zn2 . . . . -17.05(15) ?
O1 Zn1 O2 Zn2 . . . . -117.62(13) ?
N1 Zn1 O2 Zn2 . . . . 145.11(15) ?
N2 Zn1 O2 Zn2 . . . . 78.06(11) ?
O4 Zn2 O2 C18 . . . . 151.3(2) ?
O5 Zn2 O2 C18 . . . . -107.1(2) ?
N4 Zn2 O2 C18 . . . . -10.9(3) ?
N3 Zn2 O2 C18 . . . . 55.7(2) ?
O4 Zn2 O2 Zn1 . . . . 17.41(15) ?
O5 Zn2 O2 Zn1 . . . . 119.05(13) ?
N4 Zn2 O2 Zn1 . . . . -144.75(16) ?
N3 Zn2 O2 Zn1 . . . . -78.17(12) ?
O4 C28 O3 Zn1 . . . . 7.9(7) ?
C29 C28 O3 Zn1 . . . . -173.5(4) ?
O2 Zn1 O3 C28 . . . . 6.1(4) ?
O1 Zn1 O3 C28 . . . . 103.0(4) ?
N1 Zn1 O3 C28 . . . . -160.5(4) ?
N2 Zn1 O3 C28 . . . . -80.0(4) ?
O3 C28 O4 Zn2 . . . . -7.1(7) ?
C29 C28 O4 Zn2 . . . . 174.2(4) ?
O2 Zn2 O4 C28 . . . . -7.3(4) ?
O5 Zn2 O4 C28 . . . . -104.4(4) ?
N4 Zn2 O4 C28 . . . . 160.6(4) ?
N3 Zn2 O4 C28 . . . . 79.5(4) ?
C26 C27 O5 Zn2 . . . . 172.0(3) ?
C22 C27 O5 Zn2 . . . . -9.8(6) ?
O2 Zn2 O5 C27 . . . . 149.1(3) ?
O4 Zn2 O5 C27 . . . . -100.7(3) ?
N4 Zn2 O5 C27 . . . . 9.2(3) ?
N3 Zn2 O5 C27 . . . . 66.1(6) ?
