#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/13/2211341.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_2211341
loop_
_publ_author_name
'Yu, Zong-Xue'
'Sun, Yu-Xi'
_publ_section_title
Bis[μ-2-methoxy-N'-(2-oxidobenzoyl)benzohydrazidato(3--)]dipyridinetrizinc(II)
_journal_coeditor_code           CI2221
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3521
_journal_page_last               m3523
_journal_paper_doi               10.1107/S1600536806050094
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Zn3 (C15 H11 N2 O4)2 (C5 H5 N)2]'
_chemical_formula_moiety         'C40 H32 N6 O8 Zn3'
_chemical_formula_sum            'C40 H32 N6 O8 Zn3'
_chemical_formula_weight         920.83
_chemical_name_systematic
;
[2-Methoxy-N'-(2-oxidobenzoyl)benzohydrazidato(3-)]dipyridinetrizinc(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.0880(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.0201(10)
_cell_length_b                   18.4015(14)
_cell_length_c                   16.6352(12)
_cell_measurement_reflns_used    5099
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      24.583
_cell_measurement_theta_min      2.213
_cell_volume                     3743.2(5)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    'SHELXTL (Bruker, 2002)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX area-detector'
_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  0.0449
_diffrn_reflns_av_sigmaI/netI    0.0463
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            30154
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         1.67
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.970
_exptl_absorpt_correction_T_max  0.8583
_exptl_absorpt_correction_T_min  0.6625
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            pale-green
_exptl_crystal_density_diffrn    1.634
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1872
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.547
_refine_diff_density_min         -0.296
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     516
_refine_ls_number_reflns         7738
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0719
_refine_ls_R_factor_gt           0.0496
_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)+(0.0646P)²+2.3964P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1188
_refine_ls_wR_factor_ref         0.1315
_reflns_number_gt                5721
_reflns_number_total             7738
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ci2221.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 21/c'
_cod_database_code               2211341
_cod_database_fobs_code          2211341
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, 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
Zn Zn1 0.38120(4) 0.38453(3) 0.49217(3) 0.04246(15) Uani d . 1
Zn Zn2 0.68879(3) 0.37722(3) 0.72582(3) 0.03819(14) Uani d . 1
Zn Zn3 0.99373(3) 0.41306(3) 0.96204(3) 0.04051(14) Uani d . 1
O O1 0.6148(2) 0.25480(15) 0.78228(17) 0.0492(7) Uani d . 1
O O2 0.3587(2) 0.33770(15) 0.58993(15) 0.0456(7) Uani d . 1
O O3 0.7091(2) 0.40432(14) 0.61893(15) 0.0385(6) Uani d . 1
O O4 0.4172(2) 0.42747(15) 0.40280(15) 0.0439(7) Uani d . 1
O O5 0.7940(2) 0.25890(15) 0.68989(17) 0.0518(7) Uani d . 1
O O6 1.0240(2) 0.37343(15) 0.86216(16) 0.0464(7) Uani d . 1
O O7 0.66286(19) 0.40734(15) 0.82994(15) 0.0397(6) Uani d . 1
O O8 0.9452(2) 0.45540(15) 1.04795(15) 0.0415(6) Uani d . 1
N N1 0.2235(3) 0.38014(18) 0.4206(2) 0.0437(8) Uani d . 1
N N2 0.5423(2) 0.35689(16) 0.64873(17) 0.0325(7) Uani d . 1
N N3 0.5284(2) 0.38023(16) 0.56566(17) 0.0335(7) Uani d . 1
N N4 0.8393(2) 0.38040(17) 0.80227(18) 0.0372(7) Uani d . 1
N N5 0.8477(2) 0.40412(17) 0.88432(18) 0.0357(7) Uani d . 1
N N6 1.1446(3) 0.39027(17) 1.0430(2) 0.0422(8) Uani d . 1
C C1 0.1612(4) 0.3239(3) 0.4243(3) 0.0580(12) Uani d . 1
H H1 0.1904 0.2876 0.4646 0.070 Uiso calc R 1
C C2 0.0542(4) 0.3181(3) 0.3698(3) 0.0758(16) Uani d . 1
H H2 0.0125 0.2776 0.3721 0.091 Uiso calc R 1
C C3 0.0107(4) 0.3719(3) 0.3130(4) 0.0886(19) Uani d . 1
H H3 -0.0615 0.3694 0.2762 0.106 Uiso calc R 1
C C4 0.0745(4) 0.4301(3) 0.3103(3) 0.0772(16) Uani d . 1
H H4 0.0459 0.4680 0.2722 0.093 Uiso calc R 1
C C5 0.1799(4) 0.4322(2) 0.3638(3) 0.0554(12) Uani d . 1
H H5 0.2233 0.4715 0.3606 0.066 Uiso calc R 1
C C6 0.5153(3) 0.44234(19) 0.4029(2) 0.0377(9) Uani d . 1
C C7 0.5248(4) 0.4729(2) 0.3278(2) 0.0509(11) Uani d . 1
H H7 0.4614 0.4813 0.2812 0.061 Uiso calc R 1
C C8 0.6219(4) 0.4904(2) 0.3210(3) 0.0590(12) Uani d . 1
H H8 0.6239 0.5105 0.2702 0.071 Uiso calc R 1
C C9 0.7190(4) 0.4790(3) 0.3882(3) 0.0622(13) Uani d . 1
H H9 0.7858 0.4909 0.3828 0.075 Uiso calc R 1
C C10 0.7148(4) 0.4497(2) 0.4625(3) 0.0479(10) Uani d . 1
H H10 0.7796 0.4417 0.5078 0.058 Uiso calc R 1
C C11 0.6145(3) 0.43156(19) 0.4723(2) 0.0352(8) Uani d . 1
C C12 0.6186(3) 0.40419(18) 0.5568(2) 0.0324(8) Uani d . 1
C C13 0.4482(3) 0.3357(2) 0.6547(2) 0.0370(8) Uani d . 1
C C14 0.4415(3) 0.3110(2) 0.7377(2) 0.0408(9) Uani d . 1
C C15 0.5241(3) 0.2726(2) 0.8003(2) 0.0410(9) Uani d . 1
C C16 0.5071(4) 0.2524(2) 0.8758(3) 0.0537(11) Uani d . 1
H H16 0.5610 0.2265 0.9175 0.064 Uiso calc R 1
C C17 0.4122(5) 0.2702(3) 0.8890(3) 0.0665(14) Uani d . 1
H H17 0.4028 0.2573 0.9400 0.080 Uiso calc R 1
C C18 0.3310(5) 0.3068(3) 0.8280(3) 0.0714(15) Uani d . 1
H H18 0.2665 0.3186 0.8372 0.086 Uiso calc R 1
C C19 0.3456(4) 0.3258(3) 0.7533(3) 0.0561(11) Uani d . 1
H H19 0.2893 0.3497 0.7114 0.067 Uiso calc R 1
C C20 0.7024(4) 0.2199(3) 0.8480(3) 0.0724(15) Uani d . 1
H H20A 0.7242 0.2495 0.8986 0.109 Uiso calc R 1
H H20B 0.7634 0.2136 0.8287 0.109 Uiso calc R 1
H H20C 0.6784 0.1734 0.8606 0.109 Uiso calc R 1
C C21 0.8427(3) 0.45583(19) 1.0471(2) 0.0346(8) Uani d . 1
C C22 0.8264(3) 0.4792(2) 1.1222(2) 0.0458(10) Uani d . 1
H H22 0.8870 0.4923 1.1690 0.055 Uiso calc R 1
C C23 0.7255(4) 0.4833(3) 1.1288(3) 0.0549(11) Uani d . 1
H H23 0.7179 0.4994 1.1795 0.066 Uiso calc R 1
C C24 0.6343(3) 0.4637(2) 1.0608(3) 0.0523(11) Uani d . 1
H H24 0.5654 0.4653 1.0658 0.063 Uiso calc R 1
C C25 0.6462(3) 0.4420(2) 0.9859(2) 0.0435(9) Uani d . 1
H H25 0.5842 0.4300 0.9397 0.052 Uiso calc R 1
C C26 0.7493(3) 0.43732(19) 0.9767(2) 0.0334(8) Uani d . 1
C C27 0.7520(3) 0.41561(18) 0.8924(2) 0.0328(8) Uani d . 1
C C28 0.9357(3) 0.3648(2) 0.7978(2) 0.0382(9) Uani d . 1
C C29 0.9464(3) 0.3360(2) 0.7176(2) 0.0430(10) Uani d . 1
C C30 0.8761(3) 0.2840(2) 0.6653(2) 0.0479(10) Uani d . 1
C C31 0.8955(4) 0.2587(3) 0.5925(3) 0.0671(14) Uani d . 1
H H31 0.8507 0.2229 0.5588 0.081 Uiso calc R 1
C C32 0.9798(5) 0.2862(4) 0.5705(3) 0.092(2) Uani d . 1
H H32 0.9910 0.2694 0.5214 0.111 Uiso calc R 1
C C33 1.0485(4) 0.3384(4) 0.6203(3) 0.091(2) Uani d . 1
H H33 1.1049 0.3577 0.6046 0.109 Uiso calc R 1
C C34 1.0320(4) 0.3615(3) 0.6936(3) 0.0662(14) Uani d . 1
H H34 1.0799 0.3954 0.7284 0.079 Uiso calc R 1
C C35 0.7130(4) 0.2140(3) 0.6310(3) 0.0704(15) Uani d . 1
H H35A 0.6795 0.2399 0.5784 0.106 Uiso calc R 1
H H35B 0.6582 0.2012 0.6551 0.106 Uiso calc R 1
H H35C 0.7468 0.1706 0.6199 0.106 Uiso calc R 1
C C36 1.2253(3) 0.3749(2) 1.0147(3) 0.0519(11) Uani d . 1
H H36 1.2100 0.3727 0.9558 0.062 Uiso calc R 1
C C37 1.3303(4) 0.3620(3) 1.0677(3) 0.0655(14) Uani d . 1
H H37 1.3852 0.3527 1.0451 0.079 Uiso calc R 1
C C38 1.3534(4) 0.3630(3) 1.1545(3) 0.0738(16) Uani d . 1
H H38 1.4234 0.3527 1.1919 0.089 Uiso calc R 1
C C39 1.2722(4) 0.3793(3) 1.1841(3) 0.0807(17) Uani d . 1
H H39 1.2857 0.3817 1.2427 0.097 Uiso calc R 1
C C40 1.1689(4) 0.3925(3) 1.1268(3) 0.0632(13) Uani d . 1
H H40 1.1135 0.4035 1.1482 0.076 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'
Zn Zn 0.2839 1.4301 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
O4 Zn1 N3 93.23(12) y
O4 Zn1 O2 174.51(11) y
N3 Zn1 O2 81.45(11) y
O4 Zn1 N1 91.73(13) y
N3 Zn1 N1 174.25(13) y
O2 Zn1 N1 93.51(12) y
N2 Zn2 N4 170.49(13) y
N2 Zn2 O3 81.76(11) y
N4 Zn2 O3 99.64(12) y
N2 Zn2 O7 102.20(11) y
N4 Zn2 O7 81.56(11) y
O3 Zn2 O7 148.65(12) y
N5 Zn3 O8 91.91(11) y
N5 Zn3 O6 80.68(11) y
O8 Zn3 O6 172.11(10) y
N5 Zn3 N6 162.99(13) y
O8 Zn3 N6 94.69(12) y
O6 Zn3 N6 93.17(12) y
C15 O1 C20 117.8(3) ?
C13 O2 Zn1 111.0(2) ?
C12 O3 Zn2 111.2(2) ?
C6 O4 Zn1 126.7(2) ?
C30 O5 C35 117.7(3) ?
C28 O6 Zn3 111.5(2) ?
C27 O7 Zn2 111.7(2) ?
C21 O8 Zn3 125.6(2) ?
C5 N1 C1 118.4(4) ?
C5 N1 Zn1 119.8(3) ?
C1 N1 Zn1 121.6(3) ?
C13 N2 N3 110.9(3) ?
C13 N2 Zn2 137.3(2) ?
N3 N2 Zn2 111.1(2) ?
C12 N3 N2 113.5(3) ?
C12 N3 Zn1 131.5(2) ?
N2 N3 Zn1 114.3(2) ?
C28 N4 N5 111.5(3) ?
C28 N4 Zn2 136.7(2) ?
N5 N4 Zn2 111.8(2) ?
C27 N5 N4 113.0(3) ?
C27 N5 Zn3 132.6(2) ?
N4 N5 Zn3 114.4(2) ?
C40 N6 C36 116.9(4) ?
C40 N6 Zn3 121.7(3) ?
C36 N6 Zn3 121.3(3) ?
N1 C1 C2 121.6(4) ?
N1 C1 H1 119.2 ?
C2 C1 H1 119.2 ?
C3 C2 C1 119.2(5) ?
C3 C2 H2 120.4 ?
C1 C2 H2 120.4 ?
C2 C3 C4 119.0(5) ?
C2 C3 H3 120.5 ?
C4 C3 H3 120.5 ?
C5 C4 C3 119.4(5) ?
C5 C4 H4 120.3 ?
C3 C4 H4 120.3 ?
N1 C5 C4 122.4(4) ?
N1 C5 H5 118.8 ?
C4 C5 H5 118.8 ?
O4 C6 C7 117.7(4) ?
O4 C6 C11 126.0(3) ?
C7 C6 C11 116.4(4) ?
C8 C7 C6 122.6(4) ?
C8 C7 H7 118.7 ?
C6 C7 H7 118.7 ?
C7 C8 C9 121.2(4) ?
C7 C8 H8 119.4 ?
C9 C8 H8 119.4 ?
C10 C9 C8 118.7(4) ?
C10 C9 H9 120.6 ?
C8 C9 H9 120.6 ?
C9 C10 C11 121.6(4) ?
C9 C10 H10 119.2 ?
C11 C10 H10 119.2 ?
C10 C11 C6 119.5(3) ?
C10 C11 C12 117.3(3) ?
C6 C11 C12 123.2(3) ?
O3 C12 N3 121.7(3) ?
O3 C12 C11 119.6(3) ?
N3 C12 C11 118.8(3) ?
O2 C13 N2 121.6(3) ?
O2 C13 C14 117.5(3) ?
N2 C13 C14 120.9(3) ?
C19 C14 C15 118.0(4) ?
C19 C14 C13 117.3(3) ?
C15 C14 C13 124.7(4) ?
O1 C15 C16 123.5(4) ?
O1 C15 C14 117.5(3) ?
C16 C15 C14 118.9(4) ?
C17 C16 C15 120.7(4) ?
C17 C16 H16 119.7 ?
C15 C16 H16 119.7 ?
C18 C17 C16 120.8(4) ?
C18 C17 H17 119.6 ?
C16 C17 H17 119.6 ?
C17 C18 C19 119.2(5) ?
C17 C18 H18 120.4 ?
C19 C18 H18 120.4 ?
C18 C19 C14 122.4(4) ?
C18 C19 H19 118.8 ?
C14 C19 H19 118.8 ?
O1 C20 H20A 109.5 ?
O1 C20 H20B 109.5 ?
H20A C20 H20B 109.5 ?
O1 C20 H20C 109.5 ?
H20A C20 H20C 109.5 ?
H20B C20 H20C 109.5 ?
O8 C21 C22 116.8(3) ?
O8 C21 C26 125.6(3) ?
C22 C21 C26 117.6(3) ?
C23 C22 C21 122.4(4) ?
C23 C22 H22 118.8 ?
C21 C22 H22 118.8 ?
C22 C23 C24 120.3(4) ?
C22 C23 H23 119.9 ?
C24 C23 H23 119.9 ?
C25 C24 C23 119.3(4) ?
C25 C24 H24 120.4 ?
C23 C24 H24 120.4 ?
C24 C25 C26 122.0(4) ?
C24 C25 H25 119.0 ?
C26 C25 H25 119.0 ?
C25 C26 C21 118.5(3) ?
C25 C26 C27 117.3(3) ?
C21 C26 C27 124.2(3) ?
O7 C27 N5 121.8(3) ?
O7 C27 C26 119.8(3) ?
N5 C27 C26 118.4(3) ?
O6 C28 N4 121.7(3) ?
O6 C28 C29 117.4(3) ?
N4 C28 C29 120.9(3) ?
C34 C29 C30 118.1(4) ?
C34 C29 C28 118.0(4) ?
C30 C29 C28 123.9(4) ?
O5 C30 C31 123.1(4) ?
O5 C30 C29 117.5(3) ?
C31 C30 C29 119.4(4) ?
C32 C31 C30 120.6(5) ?
C32 C31 H31 119.7 ?
C30 C31 H31 119.7 ?
C31 C32 C33 120.8(5) ?
C31 C32 H32 119.6 ?
C33 C32 H32 119.6 ?
C34 C33 C32 118.7(5) ?
C34 C33 H33 120.6 ?
C32 C33 H33 120.6 ?
C33 C34 C29 122.4(5) ?
C33 C34 H34 118.8 ?
C29 C34 H34 118.8 ?
O5 C35 H35A 109.5 ?
O5 C35 H35B 109.5 ?
H35A C35 H35B 109.5 ?
O5 C35 H35C 109.5 ?
H35A C35 H35C 109.5 ?
H35B C35 H35C 109.5 ?
N6 C36 C37 123.2(4) ?
N6 C36 H36 118.4 ?
C37 C36 H36 118.4 ?
C36 C37 C38 119.0(5) ?
C36 C37 H37 120.5 ?
C38 C37 H37 120.5 ?
C39 C38 C37 118.3(4) ?
C39 C38 H38 120.8 ?
C37 C38 H38 120.8 ?
C38 C39 C40 119.3(5) ?
C38 C39 H39 120.4 ?
C40 C39 H39 120.4 ?
N6 C40 C39 123.3(5) ?
N6 C40 H40 118.4 ?
C39 C40 H40 118.4 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Zn1 O4 1.880(3) y
Zn1 N3 1.888(3) y
Zn1 O2 1.950(3) y
Zn1 N1 1.990(3) y
Zn2 N2 1.934(3) y
Zn2 N4 1.936(3) y
Zn2 O3 1.951(2) y
Zn2 O7 1.955(2) y
Zn3 N5 1.904(3) y
Zn3 O8 1.915(2) y
Zn3 O6 1.974(3) y
Zn3 N6 2.008(3) y
O1 C15 1.355(5) ?
O1 C20 1.432(5) ?
O2 C13 1.288(4) ?
O3 C12 1.273(4) ?
O4 C6 1.306(5) ?
O5 C30 1.350(5) ?
O5 C35 1.431(5) ?
O6 C28 1.283(4) ?
O7 C27 1.274(4) ?
O8 C21 1.330(4) ?
N1 C5 1.328(5) ?
N1 C1 1.329(5) ?
N2 C13 1.321(4) ?
N2 N3 1.398(4) ?
N3 C12 1.310(5) ?
N4 C28 1.315(5) ?
N4 N5 1.401(4) ?
N5 C27 1.315(4) ?
N6 C40 1.320(5) ?
N6 C36 1.322(5) ?
C1 C2 1.382(6) ?
C1 H1 0.93 ?
C2 C3 1.352(7) ?
C2 H2 0.93 ?
C3 C4 1.365(7) ?
C3 H3 0.93 ?
C4 C5 1.356(6) ?
C4 H4 0.93 ?
C5 H5 0.93 ?
C6 C7 1.414(5) ?
C6 C11 1.420(5) ?
C7 C8 1.347(6) ?
C7 H7 0.93 ?
C8 C9 1.386(7) ?
C8 H8 0.93 ?
C9 C10 1.367(6) ?
C9 H9 0.93 ?
C10 C11 1.411(5) ?
C10 H10 0.93 ?
C11 C12 1.476(5) ?
C13 C14 1.483(5) ?
C14 C19 1.387(6) ?
C14 C15 1.404(5) ?
C15 C16 1.398(5) ?
C16 C17 1.367(7) ?
C16 H16 0.93 ?
C17 C18 1.364(7) ?
C17 H17 0.93 ?
C18 C19 1.366(6) ?
C18 H18 0.93 ?
C19 H19 0.93 ?
C20 H20A 0.96 ?
C20 H20B 0.96 ?
C20 H20C 0.96 ?
C21 C22 1.403(5) ?
C21 C26 1.411(5) ?
C22 C23 1.358(6) ?
C22 H22 0.93 ?
C23 C24 1.376(6) ?
C23 H23 0.93 ?
C24 C25 1.367(5) ?
C24 H24 0.93 ?
C25 C26 1.406(5) ?
C25 H25 0.93 ?
C26 C27 1.469(5) ?
C28 C29 1.486(5) ?
C29 C34 1.387(6) ?
C29 C30 1.402(5) ?
C30 C31 1.399(6) ?
C31 C32 1.368(7) ?
C31 H31 0.93 ?
C32 C33 1.378(8) ?
C32 H32 0.93 ?
C33 C34 1.378(6) ?
C33 H33 0.93 ?
C34 H34 0.93 ?
C35 H35A 0.96 ?
C35 H35B 0.96 ?
C35 H35C 0.96 ?
C36 C37 1.369(6) ?
C36 H36 0.93 ?
C37 C38 1.370(7) ?
C37 H37 0.93 ?
C38 C39 1.345(7) ?
C38 H38 0.93 ?
C39 C40 1.377(6) ?
C39 H39 0.93 ?
C40 H40 0.93 ?
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
N3 Zn1 O2 C13 7.4(3)
N1 Zn1 O2 C13 -175.4(3)
N2 Zn2 O3 C12 7.9(2)
N4 Zn2 O3 C12 178.4(2)
O7 Zn2 O3 C12 -92.0(3)
N3 Zn1 O4 C6 2.1(3)
N1 Zn1 O4 C6 -175.0(3)
N5 Zn3 O6 C28 2.5(3)
N6 Zn3 O6 C28 166.5(3)
N2 Zn2 O7 C27 172.7(2)
N4 Zn2 O7 C27 1.6(2)
O3 Zn2 O7 C27 -93.1(3)
N5 Zn3 O8 C21 13.5(3)
N6 Zn3 O8 C21 -150.8(3)
O4 Zn1 N1 C5 -34.0(3)
O2 Zn1 N1 C5 147.7(3)
O4 Zn1 N1 C1 141.9(3)
O2 Zn1 N1 C1 -36.4(4)
O3 Zn2 N2 C13 -176.3(4)
O7 Zn2 N2 C13 -27.9(4)
O3 Zn2 N2 N3 -7.3(2)
O7 Zn2 N2 N3 141.0(2)
C13 N2 N3 C12 177.8(3)
Zn2 N2 N3 C12 5.8(4)
C13 N2 N3 Zn1 6.4(4)
Zn2 N2 N3 Zn1 -165.57(14)
O4 Zn1 N3 C12 4.4(3)
O2 Zn1 N3 C12 -177.0(3)
O4 Zn1 N3 N2 173.8(2)
O2 Zn1 N3 N2 -7.6(2)
O3 Zn2 N4 C28 -35.8(4)
O7 Zn2 N4 C28 175.9(4)
O3 Zn2 N4 N5 145.8(2)
O7 Zn2 N4 N5 -2.5(2)
C28 N4 N5 C27 -175.8(3)
Zn2 N4 N5 C27 3.0(4)
C28 N4 N5 Zn3 3.9(4)
Zn2 N4 N5 Zn3 -177.24(14)
O8 Zn3 N5 C27 -6.5(4)
O6 Zn3 N5 C27 176.2(4)
N6 Zn3 N5 C27 106.4(5)
O8 Zn3 N5 N4 173.8(2)
O6 Zn3 N5 N4 -3.5(2)
N6 Zn3 N5 N4 -73.3(5)
N5 Zn3 N6 C40 -98.7(5)
O8 Zn3 N6 C40 13.8(4)
O6 Zn3 N6 C40 -166.8(4)
N5 Zn3 N6 C36 83.8(6)
O8 Zn3 N6 C36 -163.7(3)
O6 Zn3 N6 C36 15.7(3)
C5 N1 C1 C2 1.3(7)
Zn1 N1 C1 C2 -174.7(4)
N1 C1 C2 C3 -2.0(8)
C1 C2 C3 C4 0.9(10)
C2 C3 C4 C5 0.8(10)
C1 N1 C5 C4 0.5(7)
Zn1 N1 C5 C4 176.6(4)
C3 C4 C5 N1 -1.6(9)
Zn1 O4 C6 C7 178.2(3)
Zn1 O4 C6 C11 -2.7(5)
O4 C6 C7 C8 179.9(4)
C11 C6 C7 C8 0.8(6)
C6 C7 C8 C9 0.1(7)
C7 C8 C9 C10 -0.4(7)
C8 C9 C10 C11 -0.4(7)
C9 C10 C11 C6 1.3(6)
C9 C10 C11 C12 -176.6(4)
O4 C6 C11 C10 179.5(3)
C7 C6 C11 C10 -1.5(5)
O4 C6 C11 C12 -2.7(6)
C7 C6 C11 C12 176.4(3)
Zn2 O3 C12 N3 -7.3(4)
Zn2 O3 C12 C11 172.8(2)
N2 N3 C12 O3 1.0(5)
Zn1 N3 C12 O3 170.5(2)
N2 N3 C12 C11 -179.0(3)
Zn1 N3 C12 C11 -9.6(5)
C10 C11 C12 O3 6.4(5)
C6 C11 C12 O3 -171.4(3)
C10 C11 C12 N3 -173.5(3)
C6 C11 C12 N3 8.6(5)
Zn1 O2 C13 N2 -6.2(5)
Zn1 O2 C13 C14 171.8(3)
N3 N2 C13 O2 0.1(5)
Zn2 N2 C13 O2 169.1(3)
N3 N2 C13 C14 -177.8(3)
Zn2 N2 C13 C14 -8.9(6)
O2 C13 C14 C19 -31.2(5)
N2 C13 C14 C19 146.8(4)
O2 C13 C14 C15 147.5(4)
N2 C13 C14 C15 -34.5(6)
C20 O1 C15 C16 -6.7(6)
C20 O1 C15 C14 176.0(4)
C19 C14 C15 O1 176.3(4)
C13 C14 C15 O1 -2.4(6)
C19 C14 C15 C16 -1.2(6)
C13 C14 C15 C16 -179.9(4)
O1 C15 C16 C17 -178.0(4)
C14 C15 C16 C17 -0.6(6)
C15 C16 C17 C18 1.4(7)
C16 C17 C18 C19 -0.3(8)
C17 C18 C19 C14 -1.6(8)
C15 C14 C19 C18 2.3(7)
C13 C14 C19 C18 -178.9(4)
Zn3 O8 C21 C22 170.1(3)
Zn3 O8 C21 C26 -12.2(5)
O8 C21 C22 C23 178.8(4)
C26 C21 C22 C23 0.9(6)
C21 C22 C23 C24 0.5(7)
C22 C23 C24 C25 -1.8(7)
C23 C24 C25 C26 1.6(7)
C24 C25 C26 C21 -0.1(6)
C24 C25 C26 C27 -178.1(4)
O8 C21 C26 C25 -178.7(3)
C22 C21 C26 C25 -1.1(5)
O8 C21 C26 C27 -0.9(6)
C22 C21 C26 C27 176.7(3)
Zn2 O7 C27 N5 -0.4(4)
Zn2 O7 C27 C26 -179.2(2)
N4 N5 C27 O7 -1.8(5)
Zn3 N5 C27 O7 178.5(3)
N4 N5 C27 C26 177.1(3)
Zn3 N5 C27 C26 -2.6(5)
C25 C26 C27 O7 5.3(5)
C21 C26 C27 O7 -172.5(3)
C25 C26 C27 N5 -173.6(3)
C21 C26 C27 N5 8.5(5)
Zn3 O6 C28 N4 -1.0(5)
Zn3 O6 C28 C29 179.4(3)
N5 N4 C28 O6 -1.8(5)
Zn2 N4 C28 O6 179.7(3)
N5 N4 C28 C29 177.8(3)
Zn2 N4 C28 C29 -0.7(6)
O6 C28 C29 C34 -40.6(6)
N4 C28 C29 C34 139.8(4)
O6 C28 C29 C30 138.6(4)
N4 C28 C29 C30 -41.0(6)
C35 O5 C30 C31 -11.1(6)
C35 O5 C30 C29 171.2(4)
C34 C29 C30 O5 179.1(4)
C28 C29 C30 O5 -0.1(6)
C34 C29 C30 C31 1.3(6)
C28 C29 C30 C31 -177.9(4)
O5 C30 C31 C32 180.0(5)
C29 C30 C31 C32 -2.4(7)
C30 C31 C32 C33 1.1(10)
C31 C32 C33 C34 1.3(10)
C32 C33 C34 C29 -2.4(9)
C30 C29 C34 C33 1.1(8)
C28 C29 C34 C33 -179.7(5)
C40 N6 C36 C37 -0.4(7)
Zn3 N6 C36 C37 177.2(4)
N6 C36 C37 C38 1.8(8)
C36 C37 C38 C39 -2.4(8)
C37 C38 C39 C40 1.7(9)
C36 N6 C40 C39 -0.3(7)
Zn3 N6 C40 C39 -178.0(4)
C38 C39 C40 N6 -0.3(9)
