#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/45/2214565.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_2214565
loop_
_publ_author_name
'Jin-Shang Huang'
'Ming-Tian Li'
_publ_section_title
;Bis[μ-2-hydroxy-N'-(4-hydroxy-2-oxidobenzylidene)benzohydrazide]bis[pyridinezinc(II)]
 dimethylformamide disolvate
;
_journal_coeditor_code           CF2107
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2170
_journal_page_last               m2171
_journal_paper_doi               10.1107/S1600536807024944
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
'[Zn2 (C14 H10 N2 O4)2 (C5 H5 N)2] , 2C3 H7 N O'
_chemical_formula_moiety         'C38 H30 N6 O8 Zn2 , 2C3 H7 NO'
_chemical_formula_sum            'C44 H44 N8 O10 Zn2'
_chemical_formula_weight         975.61
_chemical_name_systematic
;
Bis[μ-2-hydroxy-N'-(4-hydroxy-2-
oxidobenzylidene)benzohydrazide]bis[pyridinezinc(II)]
dimethylformamide disolvate
;
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 113.1270(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            6
_cell_length_a                   24.5015(16)
_cell_length_b                   10.3868(7)
_cell_length_c                   28.8550(18)
_cell_measurement_reflns_used    8439
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      24.09
_cell_measurement_theta_min      2.17
_cell_volume                     6753.2(8)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART CCD 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  0.0420
_diffrn_reflns_av_sigmaI/netI    0.0564
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            45215
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         0.90
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.131
_exptl_absorpt_correction_T_max  0.8953
_exptl_absorpt_correction_T_min  0.8053
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3024
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.462
_refine_diff_density_min         -0.373
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     889
_refine_ls_number_reflns         15421
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0862
_refine_ls_R_factor_gt           0.0482
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0567P)²+0.3991P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1111
_refine_ls_wR_factor_ref         0.1298
_reflns_number_gt                9826
_reflns_number_total             15421
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            cf2107.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     -P2ybc
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2214565
_cod_database_fobs_code          2214565
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
C C39 -0.13981(15) 1.1389(3) 0.83565(12) 0.0698(10) Uani d . 1
H H39 -0.1424 1.1270 0.8029 0.084 Uiso calc R 1
C C40 -0.18049(15) 1.2164(3) 0.84285(12) 0.0716(10) Uani d . 1
H H40 -0.2098 1.2571 0.8157 0.086 Uiso calc R 1
C C41 -0.17738(13) 1.2335(3) 0.89139(12) 0.0570(8) Uani d . 1
C C42 -0.13180(12) 1.1765(3) 0.93168(11) 0.0498(7) Uani d . 1
H H42 -0.1293 1.1915 0.9642 0.060 Uiso calc R 1
C C43 -0.09024(12) 1.0985(3) 0.92473(10) 0.0425(6) Uani d . 1
C C44 -0.09424(13) 1.0761(3) 0.87489(11) 0.0511(7) Uani d . 1
C C45 -0.05620(13) 0.9916(3) 0.86169(11) 0.0555(8) Uani d . 1
H H45 -0.0621 0.9880 0.8279 0.067 Uiso calc R 1
C C46 0.05520(12) 0.7705(3) 0.90646(11) 0.0465(7) Uani d . 1
C C47 0.09223(13) 0.6838(3) 0.89027(12) 0.0538(8) Uani d . 1
C C48 0.08175(17) 0.6626(4) 0.83995(15) 0.0757(11) Uani d . 1
C C49 0.1161(2) 0.5736(4) 0.82740(17) 0.0942(13) Uani d . 1
H H49 0.1081 0.5570 0.7937 0.113 Uiso calc R 1
C C50 0.16137(19) 0.5107(4) 0.86387(19) 0.0927(14) Uani d . 1
H H50 0.1841 0.4519 0.8549 0.111 Uiso calc R 1
C C51 0.17375(17) 0.5333(4) 0.91381(17) 0.0871(12) Uani d . 1
H H51 0.2052 0.4916 0.9388 0.105 Uiso calc R 1
C C52 0.13887(15) 0.6184(3) 0.92632(14) 0.0710(10) Uani d . 1
H H52 0.1469 0.6326 0.9602 0.085 Uiso calc R 1
C C53 -0.10147(16) 0.7683(4) 0.97847(14) 0.0773(11) Uani d . 1
H H53 -0.1066 0.8520 0.9874 0.093 Uiso calc R 1
C C54 -0.14351(18) 0.6781(5) 0.97527(17) 0.0975(14) Uani d . 1
H H54 -0.1765 0.7007 0.9819 0.117 Uiso calc R 1
C C55 -0.13668(19) 0.5562(4) 0.96245(16) 0.0903(13) Uani d . 1
H H55 -0.1640 0.4928 0.9612 0.108 Uiso calc R 1
C C56 -0.08934(19) 0.5283(4) 0.95149(15) 0.0885(12) Uani d . 1
H H56 -0.0844 0.4458 0.9413 0.106 Uiso calc R 1
C C57 -0.04889(15) 0.6221(3) 0.95547(14) 0.0680(10) Uani d . 1
H H57 -0.0163 0.6012 0.9481 0.082 Uiso calc R 1
N N7 -0.01495(10) 0.9209(2) 0.89227(9) 0.0465(6) Uani d . 1
N N8 0.01622(11) 0.8430(3) 0.87155(9) 0.0524(6) Uani d . 1
N N9 -0.05371(10) 0.7414(2) 0.96935(9) 0.0475(6) Uani d . 1
O O10 -0.04673(8) 1.04600(18) 0.96459(7) 0.0463(5) Uani d . 1
O O11 0.06377(8) 0.77032(19) 0.95335(7) 0.0522(5) Uani d . 1
C C1 0.53682(14) 1.1453(3) 0.50955(12) 0.0604(9) Uani d . 1
H H1A 0.5347 1.1337 0.4769 0.072 Uiso calc R 1
C C2 0.49826(13) 1.2285(3) 0.51657(11) 0.0568(8) Uani d . 1
H H2 0.4711 1.2738 0.4895 0.068 Uiso calc R 1
C C3 0.50004(12) 1.2449(3) 0.56487(11) 0.0458(7) Uani d . 1
C C4 0.54248(11) 1.1813(3) 0.60507(10) 0.0419(6) Uani d . 1
H H4A 0.5441 1.1954 0.6374 0.050 Uiso calc R 1
C C5 0.58279(11) 1.0970(2) 0.59834(10) 0.0377(6) Uani d . 1
C C6 0.57988(12) 1.0755(3) 0.54859(10) 0.0429(7) Uani d . 1
C C7 0.61585(13) 0.9864(3) 0.53544(11) 0.0490(7) Uani d . 1
H H7 0.6098 0.9824 0.5016 0.059 Uiso calc R 1
C C8 0.72613(12) 0.7633(3) 0.57867(12) 0.0445(7) Uani d . 1
C C9 0.76086(13) 0.6715(3) 0.56169(12) 0.0514(8) Uani d . 1
C C10 0.74549(16) 0.6407(3) 0.51100(14) 0.0641(9) Uani d . 1
C C11 0.77854(19) 0.5498(4) 0.49796(16) 0.0834(12) Uani d . 1
H H11 0.7677 0.5275 0.4643 0.100 Uiso calc R 1
C C12 0.82691(19) 0.4927(4) 0.53409(19) 0.0898(13) Uani d . 1
H H12A 0.8487 0.4322 0.5248 0.108 Uiso calc R 1
C C13 0.84336(16) 0.5242(4) 0.58397(17) 0.0851(12) Uani d . 1
H H13 0.8766 0.4863 0.6084 0.102 Uiso calc R 1
C C14 0.81059(14) 0.6118(3) 0.59757(14) 0.0668(10) Uani d . 1
H H14 0.8217 0.6319 0.6315 0.080 Uiso calc R 1
C C15 0.79873(16) 0.8112(4) 0.83424(13) 0.0778(11) Uani d . 1
H H15A 0.7970 0.8095 0.8659 0.093 Uiso calc R 1
C C16 0.84181(16) 0.7417(4) 0.82722(14) 0.0776(11) Uani d . 1
H H16 0.8681 0.6919 0.8532 0.093 Uiso calc R 1
C C17 0.84613(13) 0.7458(3) 0.78087(13) 0.0593(9) Uani d . 1
C C18 0.80483(12) 0.8150(3) 0.74174(11) 0.0506(7) Uani d . 1
H H18 0.8072 0.8146 0.7104 0.061 Uiso calc R 1
C C19 0.76020(12) 0.8844(3) 0.74804(11) 0.0431(7) Uani d . 1
C C20 0.75654(13) 0.8857(3) 0.79604(11) 0.0538(8) Uani d . 1
C C21 0.71601(14) 0.9616(3) 0.80886(11) 0.0609(9) Uani d . 1
H H21 0.7176 0.9529 0.8415 0.073 Uiso calc R 1
C C22 0.60709(12) 1.1883(3) 0.76932(11) 0.0453(7) Uani d . 1
C C23 0.56973(13) 1.2669(3) 0.78813(12) 0.0547(8) Uani d . 1
C C24 0.57610(17) 1.2643(4) 0.83837(15) 0.0786(11) Uani d . 1
C C25 0.5423(2) 1.3450(5) 0.85447(17) 0.1076(16) Uani d . 1
H H25 0.5474 1.3445 0.8881 0.129 Uiso calc R 1
C C26 0.5015(2) 1.4254(5) 0.8213(2) 0.1072(17) Uani d . 1
H H26 0.4789 1.4791 0.8326 0.129 Uiso calc R 1
C C27 0.49319(19) 1.4278(4) 0.7711(2) 0.0972(15) Uani d . 1
H H27 0.4651 1.4821 0.7484 0.117 Uiso calc R 1
C C28 0.52743(15) 1.3481(3) 0.75535(15) 0.0718(10) Uani d . 1
H H28 0.5219 1.3488 0.7216 0.086 Uiso calc R 1
C C29 0.60496(14) 0.6467(3) 0.61160(12) 0.0590(8) Uani d . 1
H H29 0.6175 0.6513 0.5851 0.071 Uiso calc R 1
C C30 0.56612(17) 0.5516(4) 0.61068(14) 0.0794(11) Uani d . 1
H H30 0.5524 0.4937 0.5840 0.095 Uiso calc R 1
C C31 0.54776(17) 0.5426(4) 0.64922(15) 0.0826(12) Uani d . 1
H H31 0.5208 0.4796 0.6492 0.099 Uiso calc R 1
C C32 0.56997(17) 0.6286(4) 0.68808(14) 0.0822(12) Uani d . 1
H H32 0.5590 0.6233 0.7154 0.099 Uiso calc R 1
C C33 0.60830(14) 0.7221(3) 0.68643(12) 0.0630(9) Uani d . 1
H H33 0.6228 0.7805 0.7129 0.076 Uiso calc R 1
C C34 0.76581(14) 1.2361(3) 0.69807(12) 0.0622(9) Uani d . 1
H H34 0.7751 1.1533 0.6913 0.075 Uiso calc R 1
C C35 0.80319(17) 1.3359(4) 0.69887(15) 0.0842(12) Uani d . 1
H H35 0.8371 1.3202 0.6928 0.101 Uiso calc R 1
C C36 0.79015(19) 1.4575(4) 0.70864(15) 0.0866(12) Uani d . 1
H H36 0.8147 1.5262 0.7091 0.104 Uiso calc R 1
C C37 0.74053(19) 1.4763(4) 0.71765(15) 0.0882(12) Uani d . 1
H H37 0.7307 1.5584 0.7246 0.106 Uiso calc R 1
C C38 0.70497(15) 1.3735(3) 0.71641(13) 0.0666(9) Uani d . 1
H H38 0.6710 1.3879 0.7227 0.080 Uiso calc R 1
C C58 0.69475(18) 0.2615(4) 0.49964(16) 0.0981(14) Uani d . 1
H H58A 0.7361 0.2826 0.5113 0.147 Uiso calc R 1
H H58B 0.6775 0.2619 0.4635 0.147 Uiso calc R 1
H H58C 0.6904 0.1776 0.5117 0.147 Uiso calc R 1
C C59 0.68097(18) 0.3602(4) 0.57223(14) 0.0984(14) Uani d . 1
H H59A 0.6457 0.3637 0.5791 0.148 Uiso calc R 1
H H59B 0.7048 0.4352 0.5860 0.148 Uiso calc R 1
H H59C 0.7032 0.2844 0.5873 0.148 Uiso calc R 1
C C60 0.62674(15) 0.4399(4) 0.48899(13) 0.0661(9) Uani d . 1
H H60 0.6189 0.4349 0.4548 0.079 Uiso calc R 1
C C61 0.6792(2) 0.5286(5) 0.90595(19) 0.1362(19) Uani d . 1
H H61A 0.7166 0.5631 0.9285 0.204 Uiso calc R 1
H H61B 0.6834 0.4381 0.9014 0.204 Uiso calc R 1
H H61C 0.6500 0.5417 0.9200 0.204 Uiso calc R 1
C C62 0.6224(2) 0.7033(5) 0.8490(2) 0.146(2) Uani d . 1
H H62A 0.6108 0.7308 0.8147 0.219 Uiso calc R 1
H H62B 0.6432 0.7719 0.8713 0.219 Uiso calc R 1
H H62C 0.5878 0.6808 0.8550 0.219 Uiso calc R 1
C C63 0.6769(2) 0.5424(6) 0.82513(19) 0.1182(18) Uani d D 1
H H63 0.6635 0.5845 0.7942 0.142 Uiso calc R 1
C C64 0.0345(2) 0.2513(5) 0.82233(19) 0.1297(19) Uani d . 1
H H64A 0.0745 0.2781 0.8294 0.195 Uiso calc R 1
H H64B 0.0126 0.2478 0.7865 0.195 Uiso calc R 1
H H64C 0.0349 0.1676 0.8366 0.195 Uiso calc R 1
C C65 0.0269(2) 0.3277(5) 0.89926(18) 0.145(2) Uani d . 1
H H65A 0.0108 0.3965 0.9123 0.217 Uiso calc R 1
H H65B 0.0694 0.3307 0.9146 0.217 Uiso calc R 1
H H65C 0.0133 0.2467 0.9068 0.217 Uiso calc R 1
C C66 -0.0273(2) 0.4296(5) 0.8205(2) 0.124(2) Uani d D 1
H H66 -0.0382 0.4350 0.7859 0.149 Uiso calc R 1
N N1 0.65551(10) 0.9115(2) 0.56540(9) 0.0430(5) Uani d . 1
N N2 0.68481(10) 0.8309(2) 0.54383(9) 0.0501(6) Uani d . 1
N N3 0.67750(10) 1.0409(2) 0.77984(8) 0.0461(6) Uani d . 1
N N4 0.64395(11) 1.1071(2) 0.80141(9) 0.0539(7) Uani d . 1
N N5 0.62581(9) 0.7330(2) 0.64829(9) 0.0439(6) Uani d . 1
N N6 0.71668(10) 1.2541(2) 0.70666(8) 0.0449(6) Uani d . 1
N N10 0.66478(12) 0.3565(3) 0.51865(11) 0.0645(7) Uani d . 1
N N11 0.66080(16) 0.5928(4) 0.85816(14) 0.0903(10) Uani d D 1
N N12 0.00686(15) 0.3419(4) 0.84401(14) 0.0911(10) Uani d D 1
O O1 0.46196(9) 1.3230(2) 0.57503(8) 0.0603(6) Uani d D 1
H H1 0.4395(14) 1.354(4) 0.5493(11) 0.090 Uiso d D 1
O O2 0.62409(7) 1.03809(17) 0.63830(6) 0.0414(4) Uani d . 1
O O3 0.73819(8) 0.77002(19) 0.62614(7) 0.0532(5) Uani d . 1
O O4 0.69857(14) 0.6951(3) 0.47371(10) 0.0908(9) Uani d D 1
H H4 0.6820(19) 0.742(4) 0.4860(16) 0.136 Uiso d D 1
O O5 0.88845(10) 0.6825(3) 0.77117(10) 0.0828(8) Uani d D 1
H H5 0.9114(16) 0.639(4) 0.7946(13) 0.124 Uiso d D 1
O O6 0.72031(8) 0.94960(17) 0.70896(7) 0.0433(4) Uani d . 1
O O7 0.60160(8) 1.20387(19) 0.72382(7) 0.0511(5) Uani d . 1
O O8 0.61562(15) 1.1868(4) 0.87241(10) 0.1209(12) Uani d D 1
H H8 0.631(2) 1.137(4) 0.8569(19) 0.181 Uiso d D 1
O O9 -0.21681(11) 1.3052(3) 0.90247(10) 0.0839(8) Uani d D 1
H H9 -0.2375(18) 1.337(5) 0.8795(13) 0.126 Uiso d D 1
O O12 0.03810(15) 0.7243(4) 0.80240(11) 0.1214(13) Uani d D 1
H H12 0.024(2) 0.788(4) 0.810(2) 0.182 Uiso d D 1
O O13 0.60078(11) 0.5232(2) 0.50210(9) 0.0738(7) Uani d . 1
O O14 0.70709(14) 0.4477(3) 0.82828(11) 0.1173(11) Uani d . 1
O O15 -0.04849(13) 0.5139(3) 0.84213(12) 0.1122(11) Uani d . 1
Zn Zn1 0.677430(13) 0.88007(3) 0.640099(12) 0.03916(10) Uani d . 1
Zn Zn2 0.664039(13) 1.10261(3) 0.708892(12) 0.04011(10) Uani d . 1
Zn Zn3 0.003714(13) 0.88356(3) 0.966433(11) 0.04081(10) Uani d . 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C40 C39 C44 . . 123.5(3) ?
C40 C39 H39 . . 118.2 ?
C44 C39 H39 . . 118.2 ?
C39 C40 C41 . . 118.6(3) ?
C39 C40 H40 . . 120.7 ?
C41 C40 H40 . . 120.7 ?
O9 C41 C40 . . 123.3(3) ?
O9 C41 C42 . . 116.8(3) ?
C40 C41 C42 . . 119.9(3) ?
C43 C42 C41 . . 121.8(3) ?
C43 C42 H42 . . 119.1 ?
C41 C42 H42 . . 119.1 ?
O10 C43 C42 . . 120.0(3) ?
O10 C43 C44 . . 121.2(3) ?
C42 C43 C44 . . 118.9(3) ?
C39 C44 C43 . . 117.2(3) ?
C39 C44 C45 . . 117.7(3) ?
C43 C44 C45 . . 125.1(3) ?
N7 C45 C44 . . 125.9(3) ?
N7 C45 H45 . . 117.0 ?
C44 C45 H45 . . 117.0 ?
O11 C46 N8 . . 125.1(3) ?
O11 C46 C47 . . 117.7(3) ?
N8 C46 C47 . . 117.2(3) ?
C52 C47 C48 . . 117.8(3) ?
C52 C47 C46 . . 119.3(3) ?
C48 C47 C46 . . 122.9(3) ?
O12 C48 C47 . . 121.8(3) ?
O12 C48 C49 . . 118.5(4) ?
C47 C48 C49 . . 119.7(4) ?
C50 C49 C48 . . 120.7(4) ?
C50 C49 H49 . . 119.6 ?
C48 C49 H49 . . 119.6 ?
C49 C50 C51 . . 120.6(4) ?
C49 C50 H50 . . 119.7 ?
C51 C50 H50 . . 119.7 ?
C50 C51 C52 . . 118.9(4) ?
C50 C51 H51 . . 120.6 ?
C52 C51 H51 . . 120.6 ?
C51 C52 C47 . . 122.3(4) ?
C51 C52 H52 . . 118.9 ?
C47 C52 H52 . . 118.9 ?
N9 C53 C54 . . 122.8(4) ?
N9 C53 H53 . . 118.6 ?
C54 C53 H53 . . 118.6 ?
C55 C54 C53 . . 119.4(4) ?
C55 C54 H54 . . 120.3 ?
C53 C54 H54 . . 120.3 ?
C54 C55 C56 . . 118.5(4) ?
C54 C55 H55 . . 120.7 ?
C56 C55 H55 . . 120.7 ?
C55 C56 C57 . . 119.4(4) ?
C55 C56 H56 . . 120.3 ?
C57 C56 H56 . . 120.3 ?
N9 C57 C56 . . 123.2(3) ?
N9 C57 H57 . . 118.4 ?
C56 C57 H57 . . 118.4 ?
C45 N7 N8 . . 117.0(2) ?
C45 N7 Zn3 . . 128.5(2) ?
N8 N7 Zn3 . . 113.79(17) ?
C46 N8 N7 . . 110.9(2) ?
C57 N9 C53 . . 116.6(3) ?
C57 N9 Zn3 . . 121.0(2) ?
C53 N9 Zn3 . . 121.8(2) ?
C43 O10 Zn3 . 3_577 129.77(17) ?
C43 O10 Zn3 . . 128.08(17) ?
Zn3 O10 Zn3 3_577 . 101.34(7) ?
C46 O11 Zn3 . . 111.35(17) ?
C2 C1 C6 . . 123.9(3) ?
C2 C1 H1A . . 118.0 ?
C6 C1 H1A . . 118.0 ?
C1 C2 C3 . . 118.7(3) ?
C1 C2 H2 . . 120.6 ?
C3 C2 H2 . . 120.6 ?
O1 C3 C4 . . 117.4(3) ?
O1 C3 C2 . . 122.6(3) ?
C4 C3 C2 . . 120.0(3) ?
C3 C4 C5 . . 121.7(3) ?
C3 C4 H4A . . 119.2 ?
C5 C4 H4A . . 119.2 ?
O2 C5 C4 . . 120.2(2) ?
O2 C5 C6 . . 121.0(2) ?
C4 C5 C6 . . 118.8(2) ?
C1 C6 C5 . . 116.8(3) ?
C1 C6 C7 . . 118.0(3) ?
C5 C6 C7 . . 125.2(3) ?
N1 C7 C6 . . 126.8(3) ?
N1 C7 H7 . . 116.6 ?
C6 C7 H7 . . 116.6 ?
O3 C8 N2 . . 124.9(3) ?
O3 C8 C9 . . 117.7(3) ?
N2 C8 C9 . . 117.4(3) ?
C10 C9 C14 . . 118.2(3) ?
C10 C9 C8 . . 122.6(3) ?
C14 C9 C8 . . 119.2(3) ?
O4 C10 C11 . . 118.2(3) ?
O4 C10 C9 . . 122.2(3) ?
C11 C10 C9 . . 119.6(4) ?
C12 C11 C10 . . 120.7(4) ?
C12 C11 H11 . . 119.6 ?
C10 C11 H11 . . 119.6 ?
C11 C12 C13 . . 120.3(4) ?
C11 C12 H12A . . 119.8 ?
C13 C12 H12A . . 119.8 ?
C14 C13 C12 . . 119.7(4) ?
C14 C13 H13 . . 120.2 ?
C12 C13 H13 . . 120.2 ?
C13 C14 C9 . . 121.5(4) ?
C13 C14 H14 . . 119.3 ?
C9 C14 H14 . . 119.3 ?
C16 C15 C20 . . 123.3(3) ?
C16 C15 H15A . . 118.3 ?
C20 C15 H15A . . 118.3 ?
C15 C16 C17 . . 119.2(3) ?
C15 C16 H16 . . 120.4 ?
C17 C16 H16 . . 120.4 ?
O5 C17 C16 . . 122.9(3) ?
O5 C17 C18 . . 117.4(3) ?
C16 C17 C18 . . 119.7(3) ?
C19 C18 C17 . . 121.8(3) ?
C19 C18 H18 . . 119.1 ?
C17 C18 H18 . . 119.1 ?
O6 C19 C18 . . 120.2(3) ?
O6 C19 C20 . . 120.5(2) ?
C18 C19 C20 . . 119.3(3) ?
C15 C20 C19 . . 116.7(3) ?
C15 C20 C21 . . 118.2(3) ?
C19 C20 C21 . . 125.0(3) ?
N3 C21 C20 . . 126.4(3) ?
N3 C21 H21 . . 116.8 ?
C20 C21 H21 . . 116.8 ?
O7 C22 N4 . . 124.9(3) ?
O7 C22 C23 . . 118.5(3) ?
N4 C22 C23 . . 116.6(3) ?
C28 C23 C24 . . 118.1(3) ?
C28 C23 C22 . . 119.4(3) ?
C24 C23 C22 . . 122.5(3) ?
O8 C24 C25 . . 118.2(4) ?
O8 C24 C23 . . 121.7(3) ?
C25 C24 C23 . . 120.0(4) ?
C26 C25 C24 . . 120.5(4) ?
C26 C25 H25 . . 119.8 ?
C24 C25 H25 . . 119.8 ?
C25 C26 C27 . . 120.8(4) ?
C25 C26 H26 . . 119.6 ?
C27 C26 H26 . . 119.6 ?
C28 C27 C26 . . 118.5(4) ?
C28 C27 H27 . . 120.8 ?
C26 C27 H27 . . 120.8 ?
C27 C28 C23 . . 122.1(4) ?
C27 C28 H28 . . 118.9 ?
C23 C28 H28 . . 118.9 ?
N5 C29 C30 . . 123.5(3) ?
N5 C29 H29 . . 118.3 ?
C30 C29 H29 . . 118.3 ?
C31 C30 C29 . . 119.1(3) ?
C31 C30 H30 . . 120.4 ?
C29 C30 H30 . . 120.4 ?
C30 C31 C32 . . 118.3(3) ?
C30 C31 H31 . . 120.9 ?
C32 C31 H31 . . 120.9 ?
C33 C32 C31 . . 119.6(3) ?
C33 C32 H32 . . 120.2 ?
C31 C32 H32 . . 120.2 ?
N5 C33 C32 . . 122.5(3) ?
N5 C33 H33 . . 118.7 ?
C32 C33 H33 . . 118.7 ?
N6 C34 C35 . . 122.3(3) ?
N6 C34 H34 . . 118.9 ?
C35 C34 H34 . . 118.9 ?
C36 C35 C34 . . 119.6(4) ?
C36 C35 H35 . . 120.2 ?
C34 C35 H35 . . 120.2 ?
C37 C36 C35 . . 118.4(4) ?
C37 C36 H36 . . 120.8 ?
C35 C36 H36 . . 120.8 ?
C36 C37 C38 . . 119.5(4) ?
C36 C37 H37 . . 120.3 ?
C38 C37 H37 . . 120.3 ?
N6 C38 C37 . . 123.1(3) ?
N6 C38 H38 . . 118.5 ?
C37 C38 H38 . . 118.5 ?
N10 C58 H58A . . 109.5 ?
N10 C58 H58B . . 109.5 ?
H58A C58 H58B . . 109.5 ?
N10 C58 H58C . . 109.5 ?
H58A C58 H58C . . 109.5 ?
H58B C58 H58C . . 109.5 ?
N10 C59 H59A . . 109.5 ?
N10 C59 H59B . . 109.5 ?
H59A C59 H59B . . 109.5 ?
N10 C59 H59C . . 109.5 ?
H59A C59 H59C . . 109.5 ?
H59B C59 H59C . . 109.5 ?
O13 C60 N10 . . 126.1(3) ?
O13 C60 H60 . . 116.9 ?
N10 C60 H60 . . 116.9 ?
N11 C61 H61A . . 109.5 ?
N11 C61 H61B . . 109.5 ?
H61A C61 H61B . . 109.5 ?
N11 C61 H61C . . 109.5 ?
H61A C61 H61C . . 109.5 ?
H61B C61 H61C . . 109.5 ?
N11 C62 H62A . . 109.5 ?
N11 C62 H62B . . 109.5 ?
H62A C62 H62B . . 109.5 ?
N11 C62 H62C . . 109.5 ?
H62A C62 H62C . . 109.5 ?
H62B C62 H62C . . 109.5 ?
O14 C63 N11 . . 129.3(5) ?
O14 C63 H63 . . 115.3 ?
N11 C63 H63 . . 115.3 ?
N12 C64 H64A . . 109.5 ?
N12 C64 H64B . . 109.5 ?
H64A C64 H64B . . 109.5 ?
N12 C64 H64C . . 109.5 ?
H64A C64 H64C . . 109.5 ?
H64B C64 H64C . . 109.5 ?
N12 C65 H65A . . 109.5 ?
N12 C65 H65B . . 109.5 ?
H65A C65 H65B . . 109.5 ?
N12 C65 H65C . . 109.5 ?
H65A C65 H65C . . 109.5 ?
H65B C65 H65C . . 109.5 ?
N12 C66 O15 . . 122.9(5) ?
N12 C66 H66 . . 118.5 ?
O15 C66 H66 . . 118.5 ?
C7 N1 N2 . . 116.7(2) ?
C7 N1 Zn1 . . 128.9(2) ?
N2 N1 Zn1 . . 114.07(17) ?
C8 N2 N1 . . 110.8(2) ?
C21 N3 N4 . . 115.9(2) ?
C21 N3 Zn2 . . 130.0(2) ?
N4 N3 Zn2 . . 113.66(17) ?
C22 N4 N3 . . 111.4(2) ?
C29 N5 C33 . . 117.0(3) ?
C29 N5 Zn1 . . 118.2(2) ?
C33 N5 Zn1 . . 124.7(2) ?
C38 N6 C34 . . 117.1(3) ?
C38 N6 Zn2 . . 121.2(2) ?
C34 N6 Zn2 . . 121.5(2) ?
C60 N10 C59 . . 120.5(3) ?
C60 N10 C58 . . 122.3(3) ?
C59 N10 C58 . . 117.1(3) ?
C63 N11 C61 . . 117.0(4) ?
C63 N11 C62 . . 124.1(4) ?
C61 N11 C62 . . 118.8(4) ?
C66 N12 C64 . . 125.0(5) ?
C66 N12 C65 . . 121.9(5) ?
C64 N12 C65 . . 112.9(4) ?
C3 O1 H1 . . 109(3) ?
C5 O2 Zn2 . . 128.58(16) ?
C5 O2 Zn1 . . 129.18(16) ?
Zn2 O2 Zn1 . . 100.80(7) ?
C8 O3 Zn1 . . 111.17(17) ?
C10 O4 H4 . . 109(3) ?
C17 O5 H5 . . 115(3) ?
C19 O6 Zn1 . . 125.41(17) ?
C19 O6 Zn2 . . 129.76(17) ?
Zn1 O6 Zn2 . . 100.66(7) ?
C22 O7 Zn2 . . 111.57(17) ?
C24 O8 H8 . . 109(4) ?
C41 O9 H9 . . 110(4) ?
C48 O12 H12 . . 117(4) ?
O6 Zn1 N1 . . 145.01(9) yes
O6 Zn1 O3 . . 105.16(8) yes
N1 Zn1 O3 . . 77.87(8) yes
O6 Zn1 N5 . . 105.26(8) ?
N1 Zn1 N5 . . 108.85(9) ?
O3 Zn1 N5 . . 97.82(9) ?
O6 Zn1 O2 . . 79.55(7) yes
N1 Zn1 O2 . . 86.86(8) yes
O3 Zn1 O2 . . 159.26(8) yes
N5 Zn1 O2 . . 100.37(8) ?
O2 Zn2 O7 . . 106.32(7) yes
O2 Zn2 N3 . . 137.52(9) yes
O7 Zn2 N3 . . 77.84(8) yes
O2 Zn2 N6 . . 106.71(8) ?
O7 Zn2 N6 . . 98.30(9) ?
N3 Zn2 N6 . . 114.57(9) ?
O2 Zn2 O6 . . 78.81(7) ?
O7 Zn2 O6 . . 159.44(8) ?
N3 Zn2 O6 . . 85.08(8) ?
N6 Zn2 O6 . . 99.18(8) ?
O10 Zn3 O11 3_577 . 105.13(8) yes
O10 Zn3 N7 3_577 . 142.28(9) yes
O11 Zn3 N7 . . 78.21(8) ?
O10 Zn3 N9 3_577 . 108.91(9) ?
O11 Zn3 N9 . . 98.54(9) ?
N7 Zn3 N9 . . 107.63(9) ?
O10 Zn3 O10 3_577 . 78.66(7) yes
O11 Zn3 O10 . . 158.66(8) ?
N7 Zn3 O10 . . 86.15(8) ?
N9 Zn3 O10 . . 99.99(9) ?
O10 Zn3 Zn3 3_577 3_577 40.37(5) yes
O11 Zn3 Zn3 . 3_577 141.28(6) yes
N7 Zn3 Zn3 . 3_577 117.10(7) ?
N9 Zn3 Zn3 . 3_577 108.63(7) ?
O10 Zn3 Zn3 . 3_577 38.29(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
C39 C40 . 1.359(4) ?
C39 C44 . 1.401(4) ?
C39 H39 . 0.930 ?
C40 C41 . 1.384(4) ?
C40 H40 . 0.930 ?
C41 O9 . 1.354(4) ?
C41 C42 . 1.389(4) ?
C42 C43 . 1.376(4) ?
C42 H42 . 0.930 ?
C43 O10 . 1.339(3) ?
C43 C44 . 1.422(4) ?
C44 C45 . 1.436(4) ?
C45 N7 . 1.280(3) ?
C45 H45 . 0.930 ?
C46 O11 . 1.285(3) ?
C46 N8 . 1.319(4) ?
C46 C47 . 1.478(4) ?
C47 C52 . 1.384(4) ?
C47 C48 . 1.389(4) ?
C48 O12 . 1.348(5) ?
C48 C49 . 1.391(5) ?
C49 C50 . 1.359(6) ?
C49 H49 . 0.930 ?
C50 C51 . 1.371(5) ?
C50 H50 . 0.930 ?
C51 C52 . 1.373(4) ?
C51 H51 . 0.930 ?
C52 H52 . 0.930 ?
C53 N9 . 1.326(4) ?
C53 C54 . 1.368(5) ?
C53 H53 . 0.930 ?
C54 C55 . 1.348(6) ?
C54 H54 . 0.930 ?
C55 C56 . 1.348(5) ?
C55 H55 . 0.930 ?
C56 C57 . 1.362(5) ?
C56 H56 . 0.930 ?
C57 N9 . 1.322(4) ?
C57 H57 . 0.930 ?
N7 N8 . 1.398(3) ?
N7 Zn3 . 2.042(2) yes
N9 Zn3 . 2.064(2) yes
O10 Zn3 3_577 1.9900(18) ?
O10 Zn3 . 2.0798(18) yes
O11 Zn3 . 2.0316(18) yes
C1 C2 . 1.353(4) ?
C1 C6 . 1.405(4) ?
C1 H1A . 0.930 ?
C2 C3 . 1.388(4) ?
C2 H2 . 0.930 ?
C3 O1 . 1.353(3) ?
C3 C4 . 1.384(4) ?
C4 C5 . 1.390(3) ?
C4 H4A . 0.930 ?
C5 O2 . 1.346(3) ?
C5 C6 . 1.427(4) ?
C6 C7 . 1.428(4) ?
C7 N1 . 1.279(3) ?
C7 H7 . 0.930 ?
C8 O3 . 1.285(3) ?
C8 N2 . 1.315(4) ?
C8 C9 . 1.483(4) ?
C9 C10 . 1.397(4) ?
C9 C14 . 1.397(4) ?
C10 O4 . 1.351(4) ?
C10 C11 . 1.389(4) ?
C11 C12 . 1.368(5) ?
C11 H11 . 0.930 ?
C12 C13 . 1.373(5) ?
C12 H12A . 0.930 ?
C13 C14 . 1.369(4) ?
C13 H13 . 0.930 ?
C14 H14 . 0.930 ?
C15 C16 . 1.358(4) ?
C15 C20 . 1.410(4) ?
C15 H15A . 0.930 ?
C16 C17 . 1.383(5) ?
C16 H16 . 0.930 ?
C17 O5 . 1.346(4) ?
C17 C18 . 1.385(4) ?
C18 C19 . 1.380(4) ?
C18 H18 . 0.930 ?
C19 O6 . 1.349(3) ?
C19 C20 . 1.423(4) ?
C20 C21 . 1.426(4) ?
C21 N3 . 1.284(4) ?
C21 H21 . 0.930 ?
C22 O7 . 1.276(3) ?
C22 N4 . 1.315(4) ?
C22 C23 . 1.480(4) ?
C23 C28 . 1.382(4) ?
C23 C24 . 1.396(4) ?
C24 O8 . 1.343(5) ?
C24 C25 . 1.380(5) ?
C25 C26 . 1.364(6) ?
C25 H25 . 0.930 ?
C26 C27 . 1.383(6) ?
C26 H26 . 0.930 ?
C27 C28 . 1.376(5) ?
C27 H27 . 0.930 ?
C28 H28 . 0.930 ?
C29 N5 . 1.327(4) ?
C29 C30 . 1.364(4) ?
C29 H29 . 0.930 ?
C30 C31 . 1.357(5) ?
C30 H30 . 0.930 ?
C31 C32 . 1.368(5) ?
C31 H31 . 0.930 ?
C32 C33 . 1.365(4) ?
C32 H32 . 0.930 ?
C33 N5 . 1.334(3) ?
C33 H33 . 0.930 ?
C34 N6 . 1.334(3) ?
C34 C35 . 1.378(4) ?
C34 H34 . 0.930 ?
C35 C36 . 1.359(5) ?
C35 H35 . 0.930 ?
C36 C37 . 1.354(5) ?
C36 H36 . 0.930 ?
C37 C38 . 1.370(5) ?
C37 H37 . 0.930 ?
C38 N6 . 1.328(4) ?
C38 H38 . 0.930 ?
C58 N10 . 1.459(4) ?
C58 H58A . 0.960 ?
C58 H58B . 0.960 ?
C58 H58C . 0.960 ?
C59 N10 . 1.438(4) ?
C59 H59A . 0.960 ?
C59 H59B . 0.960 ?
C59 H59C . 0.960 ?
C60 O13 . 1.219(4) ?
C60 N10 . 1.313(4) ?
C60 H60 . 0.930 ?
C61 N11 . 1.435(5) ?
C61 H61A . 0.960 ?
C61 H61B . 0.960 ?
C61 H61C . 0.960 ?
C62 N11 . 1.441(5) ?
C62 H62A . 0.960 ?
C62 H62B . 0.960 ?
C62 H62C . 0.960 ?
C63 O14 . 1.213(5) ?
C63 N11 . 1.278(5) ?
C63 H63 . 0.930 ?
C64 N12 . 1.439(5) ?
C64 H64A . 0.960 ?
C64 H64B . 0.960 ?
C64 H64C . 0.960 ?
C65 N12 . 1.480(5) ?
C65 H65A . 0.960 ?
C65 H65B . 0.960 ?
C65 H65C . 0.960 ?
C66 N12 . 1.243(5) ?
C66 O15 . 1.296(6) ?
C66 H66 . 0.930 ?
N1 N2 . 1.398(3) ?
N1 Zn1 . 2.033(2) yes
N3 N4 . 1.392(3) ?
N3 Zn2 . 2.045(2) yes
N5 Zn1 . 2.056(2) yes
N6 Zn2 . 2.051(2) yes
O1 H1 . 0.80(2) ?
O2 Zn2 . 1.9976(17) yes
O2 Zn1 . 2.0859(17) yes
O3 Zn1 . 2.0388(18) yes
O4 H4 . 0.80(5) ?
O5 H5 . 0.82(5) ?
O6 Zn1 . 1.9834(18) yes
O6 Zn2 . 2.1035(17) yes
O7 Zn2 . 2.0372(18) yes
O8 H8 . 0.87(3) ?
O9 H9 . 0.73(3) ?
O12 H12 . 0.82(3) ?
Zn3 O10 3_577 1.9900(18) ?
Zn3 Zn3 3_577 3.1486(6) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O4 H4 N2 0.80(5) 1.89(3) 2.595(3) 147(5) yes
O12 H12 N8 0.82(3) 1.94(4) 2.575(3) 134(5) yes
O8 H8 N4 0.87(3) 1.77(4) 2.546(3) 147(5) 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_4
_geom_torsion
C44 C39 C40 C41 . . -0.7(6)
C39 C40 C41 O9 . . -177.8(4)
C39 C40 C41 C42 . . 2.8(5)
O9 C41 C42 C43 . . 178.1(3)
C40 C41 C42 C43 . . -2.5(5)
C41 C42 C43 O10 . . 179.6(3)
C41 C42 C43 C44 . . 0.1(4)
C40 C39 C44 C43 . . -1.6(5)
C40 C39 C44 C45 . . 176.8(3)
O10 C43 C44 C39 . . -177.5(3)
C42 C43 C44 C39 . . 1.9(4)
O10 C43 C44 C45 . . 4.2(5)
C42 C43 C44 C45 . . -176.4(3)
C39 C44 C45 N7 . . -175.4(3)
C43 C44 C45 N7 . . 2.9(5)
O11 C46 C47 C52 . . -7.7(4)
N8 C46 C47 C52 . . 171.6(3)
O11 C46 C47 C48 . . 171.0(3)
N8 C46 C47 C48 . . -9.6(5)
C52 C47 C48 O12 . . -178.6(4)
C46 C47 C48 O12 . . 2.6(6)
C52 C47 C48 C49 . . 2.8(5)
C46 C47 C48 C49 . . -176.0(3)
O12 C48 C49 C50 . . 178.8(4)
C47 C48 C49 C50 . . -2.5(7)
C48 C49 C50 C51 . . 0.4(7)
C49 C50 C51 C52 . . 1.4(7)
C50 C51 C52 C47 . . -1.1(6)
C48 C47 C52 C51 . . -1.0(5)
C46 C47 C52 C51 . . 177.8(3)
N9 C53 C54 C55 . . 0.2(7)
C53 C54 C55 C56 . . -2.2(7)
C54 C55 C56 C57 . . 2.4(7)
C55 C56 C57 N9 . . -0.5(6)
C44 C45 N7 N8 . . 178.6(3)
C44 C45 N7 Zn3 . . 9.3(5)
O11 C46 N8 N7 . . 0.1(4)
C47 C46 N8 N7 . . -179.2(2)
C45 N7 N8 C46 . . -176.8(3)
Zn3 N7 N8 C46 . . -5.9(3)
C56 C57 N9 C53 . . -1.5(5)
C56 C57 N9 Zn3 . . -172.7(3)
C54 C53 N9 C57 . . 1.7(5)
C54 C53 N9 Zn3 . . 172.8(3)
C42 C43 O10 Zn3 . 3_577 -34.3(4)
C44 C43 O10 Zn3 . 3_577 145.2(2)
C42 C43 O10 Zn3 . . 158.0(2)
C44 C43 O10 Zn3 . . -22.6(4)
N8 C46 O11 Zn3 . . 5.7(4)
C47 C46 O11 Zn3 . . -174.9(2)
C6 C1 C2 C3 . . -1.3(5)
C1 C2 C3 O1 . . -177.9(3)
C1 C2 C3 C4 . . 2.9(5)
O1 C3 C4 C5 . . 178.7(2)
C2 C3 C4 C5 . . -2.2(4)
C3 C4 C5 O2 . . 179.0(2)
C3 C4 C5 C6 . . -0.3(4)
C2 C1 C6 C5 . . -1.1(5)
C2 C1 C6 C7 . . 177.1(3)
O2 C5 C6 C1 . . -177.5(3)
C4 C5 C6 C1 . . 1.9(4)
O2 C5 C6 C7 . . 4.5(4)
C4 C5 C6 C7 . . -176.2(3)
C1 C6 C7 N1 . . -177.2(3)
C5 C6 C7 N1 . . 0.8(5)
O3 C8 C9 C10 . . 169.4(3)
N2 C8 C9 C10 . . -10.0(4)
O3 C8 C9 C14 . . -9.9(4)
N2 C8 C9 C14 . . 170.8(3)
C14 C9 C10 O4 . . -179.1(3)
C8 C9 C10 O4 . . 1.6(5)
C14 C9 C10 C11 . . 2.0(5)
C8 C9 C10 C11 . . -177.3(3)
O4 C10 C11 C12 . . 179.3(4)
C9 C10 C11 C12 . . -1.8(6)
C10 C11 C12 C13 . . 0.3(6)
C11 C12 C13 C14 . . 1.0(6)
C12 C13 C14 C9 . . -0.8(6)
C10 C9 C14 C13 . . -0.7(5)
C8 C9 C14 C13 . . 178.5(3)
C20 C15 C16 C17 . . 1.8(6)
C15 C16 C17 O5 . . 178.2(3)
C15 C16 C17 C18 . . -3.3(5)
O5 C17 C18 C19 . . -179.1(3)
C16 C17 C18 C19 . . 2.3(5)
C17 C18 C19 O6 . . -179.3(3)
C17 C18 C19 C20 . . 0.3(4)
C16 C15 C20 C19 . . 0.8(6)
C16 C15 C20 C21 . . -175.7(4)
O6 C19 C20 C15 . . 177.8(3)
C18 C19 C20 C15 . . -1.8(4)
O6 C19 C20 C21 . . -6.0(5)
C18 C19 C20 C21 . . 174.4(3)
C15 C20 C21 N3 . . 175.3(3)
C19 C20 C21 N3 . . -0.9(6)
O7 C22 C23 C28 . . 4.3(4)
N4 C22 C23 C28 . . -175.9(3)
O7 C22 C23 C24 . . -174.5(3)
N4 C22 C23 C24 . . 5.3(5)
C28 C23 C24 O8 . . 179.1(4)
C22 C23 C24 O8 . . -2.1(6)
C28 C23 C24 C25 . . -2.4(6)
C22 C23 C24 C25 . . 176.4(4)
O8 C24 C25 C26 . . -179.9(4)
C23 C24 C25 C26 . . 1.6(7)
C24 C25 C26 C27 . . -0.1(8)
C25 C26 C27 C28 . . -0.5(7)
C26 C27 C28 C23 . . -0.4(6)
C24 C23 C28 C27 . . 1.9(5)
C22 C23 C28 C27 . . -177.0(3)
N5 C29 C30 C31 . . -0.6(6)
C29 C30 C31 C32 . . -1.1(6)
C30 C31 C32 C33 . . 1.7(6)
C31 C32 C33 N5 . . -0.7(6)
N6 C34 C35 C36 . . -0.1(6)
C34 C35 C36 C37 . . 0.4(6)
C35 C36 C37 C38 . . -0.4(6)
C36 C37 C38 N6 . . 0.0(6)
C6 C7 N1 N2 . . 179.2(3)
C6 C7 N1 Zn1 . . 5.5(5)
O3 C8 N2 N1 . . 0.0(4)
C9 C8 N2 N1 . . 179.2(2)
C7 N1 N2 C8 . . 177.1(2)
Zn1 N1 N2 C8 . . -8.2(3)
C20 C21 N3 N4 . . -178.2(3)
C20 C21 N3 Zn2 . . -6.6(5)
O7 C22 N4 N3 . . 1.1(4)
C23 C22 N4 N3 . . -178.7(2)
C21 N3 N4 C22 . . 178.2(3)
Zn2 N3 N4 C22 . . 5.2(3)
C30 C29 N5 C33 . . 1.7(5)
C30 C29 N5 Zn1 . . -174.0(3)
C32 C33 N5 C29 . . -1.0(5)
C32 C33 N5 Zn1 . . 174.4(3)
C37 C38 N6 C34 . . 0.3(5)
C37 C38 N6 Zn2 . . 176.8(3)
C35 C34 N6 C38 . . -0.3(5)
C35 C34 N6 Zn2 . . -176.8(3)
O13 C60 N10 C59 . . -2.1(6)
O13 C60 N10 C58 . . -178.7(4)
O14 C63 N11 C61 . . -1.6(9)
O14 C63 N11 C62 . . -177.2(5)
O15 C66 N12 C64 . . -175.8(5)
O15 C66 N12 C65 . . -0.8(8)
C4 C5 O2 Zn2 . . -31.3(3)
C6 C5 O2 Zn2 . . 148.0(2)
C4 C5 O2 Zn1 . . 165.08(18)
C6 C5 O2 Zn1 . . -15.6(3)
N2 C8 O3 Zn1 . . 8.1(3)
C9 C8 O3 Zn1 . . -171.20(19)
C18 C19 O6 Zn1 . . 47.2(3)
C20 C19 O6 Zn1 . . -132.4(2)
C18 C19 O6 Zn2 . . -160.4(2)
C20 C19 O6 Zn2 . . 20.1(4)
N4 C22 O7 Zn2 . . -6.8(4)
C23 C22 O7 Zn2 . . 173.0(2)
C19 O6 Zn1 N1 . . -129.2(2)
Zn2 O6 Zn1 N1 . . 72.01(15)
C19 O6 Zn1 O3 . . -38.8(2)
Zn2 O6 Zn1 O3 . . 162.43(8)
C19 O6 Zn1 N5 . . 63.9(2)
Zn2 O6 Zn1 N5 . . -94.86(9)
C19 O6 Zn1 O2 . . 162.0(2)
Zn2 O6 Zn1 O2 . . 3.15(7)
C7 N1 Zn1 O6 . . -77.5(3)
N2 N1 Zn1 O6 . . 108.6(2)
C7 N1 Zn1 O3 . . -176.7(3)
N2 N1 Zn1 O3 . . 9.48(17)
C7 N1 Zn1 N5 . . 89.1(3)
N2 N1 Zn1 N5 . . -84.75(18)
C7 N1 Zn1 O2 . . -10.8(3)
N2 N1 Zn1 O2 . . 175.36(18)
C8 O3 Zn1 O6 . . -153.15(18)
C8 O3 Zn1 N1 . . -9.06(18)
C8 O3 Zn1 N5 . . 98.64(19)
C8 O3 Zn1 O2 . . -52.5(3)
C29 N5 Zn1 O6 . . -161.7(2)
C33 N5 Zn1 O6 . . 22.9(3)
C29 N5 Zn1 N1 . . 26.2(2)
C33 N5 Zn1 N1 . . -149.2(2)
C29 N5 Zn1 O3 . . -53.6(2)
C33 N5 Zn1 O3 . . 131.0(2)
C29 N5 Zn1 O2 . . 116.4(2)
C33 N5 Zn1 O2 . . -59.0(2)
C5 O2 Zn1 O6 . . 163.7(2)
Zn2 O2 Zn1 O6 . . -3.32(7)
C5 O2 Zn1 N1 . . 16.1(2)
Zn2 O2 Zn1 N1 . . -150.93(9)
C5 O2 Zn1 O3 . . 58.4(3)
Zn2 O2 Zn1 O3 . . -108.6(2)
C5 O2 Zn1 N5 . . -92.5(2)
Zn2 O2 Zn1 N5 . . 100.47(9)
C5 O2 Zn2 O7 . . 36.5(2)
Zn1 O2 Zn2 O7 . . -156.34(8)
C5 O2 Zn2 N3 . . 126.2(2)
Zn1 O2 Zn2 N3 . . -66.64(13)
C5 O2 Zn2 N6 . . -67.7(2)
Zn1 O2 Zn2 N6 . . 99.47(9)
C5 O2 Zn2 O6 . . -164.0(2)
Zn1 O2 Zn2 O6 . . 3.14(7)
C22 O7 Zn2 O2 . . 143.21(19)
C22 O7 Zn2 N3 . . 6.90(19)
C22 O7 Zn2 N6 . . -106.58(19)
C22 O7 Zn2 O6 . . 41.4(3)
C21 N3 Zn2 O2 . . 80.7(3)
N4 N3 Zn2 O2 . . -107.6(2)
C21 N3 Zn2 O7 . . -178.3(3)
N4 N3 Zn2 O7 . . -6.61(18)
C21 N3 Zn2 N6 . . -84.6(3)
N4 N3 Zn2 N6 . . 87.1(2)
C21 N3 Zn2 O6 . . 13.2(3)
N4 N3 Zn2 O6 . . -175.09(19)
C38 N6 Zn2 O2 . . 113.0(2)
C34 N6 Zn2 O2 . . -70.7(2)
C38 N6 Zn2 O7 . . 3.1(2)
C34 N6 Zn2 O7 . . 179.4(2)
C38 N6 Zn2 N3 . . -77.3(3)
C34 N6 Zn2 N3 . . 99.1(2)
C38 N6 Zn2 O6 . . -166.0(2)
C34 N6 Zn2 O6 . . 10.3(2)
C19 O6 Zn2 O2 . . -160.8(2)
Zn1 O6 Zn2 O2 . . -3.30(7)
C19 O6 Zn2 O7 . . -54.0(3)
Zn1 O6 Zn2 O7 . . 103.4(2)
C19 O6 Zn2 N3 . . -20.3(2)
Zn1 O6 Zn2 N3 . . 137.20(10)
C19 O6 Zn2 N6 . . 93.9(2)
Zn1 O6 Zn2 N6 . . -108.66(9)
C46 O11 Zn3 O10 . 3_577 -147.80(18)
C46 O11 Zn3 N7 . . -6.48(19)
C46 O11 Zn3 N9 . . 99.87(19)
C46 O11 Zn3 O10 . . -50.2(3)
C46 O11 Zn3 Zn3 . 3_577 -125.41(17)
C45 N7 Zn3 O10 . 3_577 -84.1(3)
N8 N7 Zn3 O10 . 3_577 106.4(2)
C45 N7 Zn3 O11 . . 176.4(3)
N8 N7 Zn3 O11 . . 6.82(18)
C45 N7 Zn3 N9 . . 81.0(3)
N8 N7 Zn3 N9 . . -88.50(19)
C45 N7 Zn3 O10 . . -18.2(3)
N8 N7 Zn3 O10 . . 172.22(19)
C45 N7 Zn3 Zn3 . 3_577 -41.6(3)
N8 N7 Zn3 Zn3 . 3_577 148.87(16)
C57 N9 Zn3 O10 . 3_577 -120.0(2)
C53 N9 Zn3 O10 . 3_577 69.3(3)
C57 N9 Zn3 O11 . . -10.7(3)
C53 N9 Zn3 O11 . . 178.6(3)
C57 N9 Zn3 N7 . . 69.5(3)
C53 N9 Zn3 N7 . . -101.2(3)
C57 N9 Zn3 O10 . . 158.7(2)
C53 N9 Zn3 O10 . . -12.0(3)
C57 N9 Zn3 Zn3 . 3_577 -162.7(2)
C53 N9 Zn3 Zn3 . 3_577 26.5(3)
C43 O10 Zn3 O10 . 3_577 170.4(3)
Zn3 O10 Zn3 O10 3_577 3_577 0.0
C43 O10 Zn3 O11 . . 67.8(3)
Zn3 O10 Zn3 O11 3_577 . -102.6(2)
C43 O10 Zn3 N7 . . 25.1(2)
Zn3 O10 Zn3 N7 3_577 . -145.29(10)
C43 O10 Zn3 N9 . . -82.1(2)
Zn3 O10 Zn3 N9 3_577 . 107.47(9)
C43 O10 Zn3 Zn3 . 3_577 170.4(3)
