# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

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#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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data_shelxl

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H41 N9 O9 Zn2 '
_chemical_formula_weight         1066.72

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'

_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   P3

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'

_cell_length_a                   19.106(3)
_cell_length_b                   19.106(3)
_cell_length_c                   11.496(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     3634.3(10)
_cell_formula_units_Z            3
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      3.03
_cell_measurement_theta_max      27.48

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      1.462
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1644
_exptl_absorpt_coefficient_mu    1.052
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.810
_exptl_absorpt_correction_T_max  0.810
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            34777
_diffrn_reflns_av_R_equivalents  0.1525
_diffrn_reflns_av_sigmaI/netI    0.1730
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.03
_diffrn_reflns_theta_max         27.48
_reflns_number_total             11073
_reflns_number_gt                5708
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0678P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.189(13)
_refine_ls_number_reflns         11073
_refine_ls_number_parameters     653
_refine_ls_number_restraints     37
_refine_ls_R_factor_all          0.1601
_refine_ls_R_factor_gt           0.0730
_refine_ls_wR_factor_ref         0.1710
_refine_ls_wR_factor_gt          0.1380
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_restrained_S_all      0.973
_refine_ls_shift/su_max          0.146
_refine_ls_shift/su_mean         0.018

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.1743(3) 0.0983(3) 1.0446(4) 0.0397(15) Uani 1 1 d . . .
C2 C -0.1110(3) 0.1223(3) 0.9515(5) 0.0365(14) Uani 1 1 d . . .
C3 C -0.1058(3) 0.0661(3) 0.8871(5) 0.0526(19) Uani 1 1 d . . .
H3 H -0.1407 0.0112 0.8996 0.063 Uiso 1 1 calc R . .
C4 C -0.0574(3) 0.2033(3) 0.9340(5) 0.0508(17) Uani 1 1 d . . .
H4 H -0.0613 0.2415 0.9794 0.061 Uiso 1 1 calc R . .
C5 C 0.0012(3) 0.2283(3) 0.8512(5) 0.057(2) Uani 1 1 d . . .
H5 H 0.0366 0.2833 0.8408 0.069 Uiso 1 1 calc R . .
C6 C -0.0463(3) 0.0928(3) 0.8009(5) 0.0518(18) Uani 1 1 d . . .
H6 H -0.0443 0.0541 0.7542 0.062 Uiso 1 1 calc R . .
C7 C 0.0091(3) 0.1722(3) 0.7810(5) 0.0470(17) Uani 1 1 d . . .
C8 C 0.0711(3) 0.1968(3) 0.6901(5) 0.0446(16) Uani 1 1 d . . .
C9 C 0.0515(3) 0.1538(4) 0.5855(5) 0.051(2) Uani 1 1 d . . .
H9 H 0.0024 0.1063 0.5759 0.062 Uiso 1 1 calc R . .
C10 C 0.1463(3) 0.2658(3) 0.7038(5) 0.0481(18) Uani 1 1 d . . .
H10 H 0.1599 0.2929 0.7747 0.058 Uiso 1 1 calc R . .
C11 C 0.2015(3) 0.2947(3) 0.6124(5) 0.0526(18) Uani 1 1 d . . .
H11 H 0.2512 0.3415 0.6222 0.063 Uiso 1 1 calc R . .
C12 C 0.1092(3) 0.1853(4) 0.4949(5) 0.0545(19) Uani 1 1 d . . .
H12 H 0.0963 0.1581 0.4241 0.065 Uiso 1 1 calc R . .
C13 C 0.1827(3) 0.2536(3) 0.5062(4) 0.0450(17) Uani 1 1 d . . .
C14 C 0.2374(3) 0.2889(3) 0.4015(5) 0.0476(16) Uani 1 1 d . . .
C15 C 0.4462(3) 0.0205(3) 1.1161(5) 0.0421(17) Uani 1 1 d . . .
C16 C 0.5115(3) 0.0596(3) 1.0219(4) 0.0416(16) Uani 1 1 d . . .
C17 C 0.5402(3) 0.0142(3) 0.9704(5) 0.0493(17) Uani 1 1 d . . .
H17 H 0.5188 -0.0398 0.9908 0.059 Uiso 1 1 calc R . .
C18 C 0.5426(4) 0.1392(4) 0.9885(5) 0.061(2) Uani 1 1 d . . .
H18 H 0.5241 0.1708 1.0233 0.073 Uiso 1 1 calc R . .
C19 C 0.6003(4) 0.1711(4) 0.9048(6) 0.062(2) Uani 1 1 d . . .
H19 H 0.6197 0.2244 0.8824 0.075 Uiso 1 1 calc R . .
C20 C 0.6008(3) 0.0483(4) 0.8884(5) 0.0615(18) Uani 1 1 d . . .
H20 H 0.6216 0.0176 0.8572 0.074 Uiso 1 1 calc R . .
C21 C 0.6315(3) 0.1278(3) 0.8512(5) 0.0469(17) Uani 1 1 d . . .
C22 C 0.6947(3) 0.1624(3) 0.7598(5) 0.0511(17) Uani 1 1 d . . .
C23 C 0.7525(4) 0.1389(4) 0.7509(6) 0.081(2) Uani 1 1 d . . .
H23 H 0.7533 0.1037 0.8059 0.097 Uiso 1 1 calc R . .
C24 C 0.6948(3) 0.2152(4) 0.6723(5) 0.0601(19) Uani 1 1 d . . .
H24 H 0.6554 0.2301 0.6726 0.072 Uiso 1 1 calc R . .
C25 C 0.7536(3) 0.2443(4) 0.5870(5) 0.0536(18) Uani 1 1 d . . .
H25 H 0.7540 0.2805 0.5325 0.064 Uiso 1 1 calc R . .
C26 C 0.8086(3) 0.1668(4) 0.6623(6) 0.075(2) Uani 1 1 d . . .
H26 H 0.8454 0.1484 0.6575 0.090 Uiso 1 1 calc R . .
C27 C 0.8117(3) 0.2218(3) 0.5795(5) 0.0441(15) Uani 1 1 d . . .
C28 C 0.8757(3) 0.2541(3) 0.4891(5) 0.0445(17) Uani 1 1 d . . .
C29 C 0.4634(3) 0.3133(3) 0.2194(4) 0.0356(15) Uani 1 1 d . . .
H29 H 0.4518 0.2697 0.1712 0.043 Uiso 1 1 calc R . .
C30 C 0.4551(3) 0.4047(3) 0.3168(5) 0.0418(16) Uani 1 1 d . . .
H30 H 0.4350 0.4359 0.3488 0.050 Uiso 1 1 calc R . .
C31 C 0.5289(3) 0.4160(3) 0.3381(5) 0.0477(18) Uani 1 1 d . . .
H31 H 0.5687 0.4556 0.3849 0.057 Uiso 1 1 calc R . .
C32 C 0.6016(3) 0.3449(3) 0.2696(4) 0.0337(14) Uani 1 1 d . . .
C33 C 0.5886(3) 0.2670(3) 0.2701(5) 0.0352(15) Uani 1 1 d . . .
H33 H 0.5365 0.2227 0.2708 0.042 Uiso 1 1 calc R . .
C34 C 0.3042(3) 0.4574(3) 0.1662(5) 0.0453(16) Uani 1 1 d . . .
H34 H 0.3196 0.4722 0.2431 0.054 Uiso 1 1 calc R . .
C35 C 0.2671(3) 0.3890(3) 0.0067(5) 0.0492(16) Uani 1 1 d . . .
H35 H 0.2525 0.3474 -0.0466 0.059 Uiso 1 1 calc R . .
C36 C 0.2728(4) 0.4604(4) -0.0171(5) 0.064(2) Uani 1 1 d . . .
H36 H 0.2624 0.4766 -0.0882 0.077 Uiso 1 1 calc R . .
C37 C 0.3150(3) 0.5877(3) 0.0944(4) 0.0338(14) Uani 1 1 d . . .
C38 C 0.2544(3) 0.6059(3) 0.0932(4) 0.0382(15) Uani 1 1 d . . .
H38 H 0.2008 0.5646 0.0916 0.046 Uiso 1 1 calc R . .
C39 C 0.9779(3) 0.1818(3) 0.2548(4) 0.0323(14) Uani 1 1 d . . .
H39 H 0.9320 0.1483 0.2981 0.039 Uiso 1 1 calc R . .
C40 C 1.0711(3) 0.2844(3) 0.1698(5) 0.0431(17) Uani 1 1 d . . .
H40 H 1.1028 0.3370 0.1427 0.052 Uiso 1 1 calc R . .
C41 C 1.0832(3) 0.2231(3) 0.1436(5) 0.0365(15) Uani 1 1 d . . .
H41 H 1.1241 0.2252 0.0973 0.044 Uiso 1 1 calc R . .
C42 C 1.0099(3) 0.0757(3) 0.1958(4) 0.0268(13) Uani 1 1 d . . .
C43 C 0.9320(3) 0.0108(3) 0.1967(5) 0.0328(14) Uani 1 1 d . . .
H43 H 0.8872 0.0177 0.1978 0.039 Uiso 1 1 calc R . .
C44 C 1.1071(3) 0.3898(3) 0.4821(5) 0.0491(17) Uani 1 1 d . . .
H44 H 1.0827 0.3389 0.5165 0.059 Uiso 1 1 calc R . .
C45 C 1.1800(3) 0.4506(3) 0.5095(5) 0.0523(18) Uani 1 1 d . . .
H45 H 1.2152 0.4506 0.5654 0.063 Uiso 1 1 calc R . .
C46 C 1.1262(3) 0.4865(3) 0.3679(4) 0.0297(13) Uani 1 1 d . . .
H46 H 1.1202 0.5165 0.3090 0.036 Uiso 1 1 calc R . .
C47 C 1.2652(3) 0.5921(3) 0.4344(4) 0.0320(14) Uani 1 1 d . . .
C48 C 1.2585(3) 0.6604(3) 0.4342(5) 0.0381(15) Uani 1 1 d . . .
H48 H 1.2079 0.6561 0.4339 0.046 Uiso 1 1 calc R . .
N1 N 0.4119(2) 0.3400(2) 0.2399(4) 0.0325(12) Uani 1 1 d . . .
N2 N 0.5338(2) 0.3566(2) 0.2763(4) 0.0366(12) Uani 1 1 d . . .
N3 N 0.2856(2) 0.3863(2) 0.1190(4) 0.0343(12) Uani 1 1 d . . .
N4 N 0.2971(2) 0.5052(2) 0.0837(4) 0.0383(12) Uani 1 1 d . . .
N5 N 1.0068(2) 0.2595(2) 0.2409(4) 0.0324(11) Uani 1 1 d . . .
N6 N 1.0230(2) 0.1565(2) 0.1986(4) 0.0296(11) Uani 1 1 d . . .
N7 N 1.0721(2) 0.4131(2) 0.3942(4) 0.0360(12) Uani 1 1 d . . .
N8 N 1.1926(2) 0.5145(2) 0.4367(4) 0.0373(12) Uani 1 1 d . . .
O1 O 0.9266(2) 0.2305(3) 0.4884(4) 0.0721(14) Uani 1 1 d . . .
O2 O 0.8735(2) 0.3001(2) 0.4133(3) 0.0519(12) Uani 1 1 d . . .
O3 O 0.4358(2) 0.0698(2) 1.1774(3) 0.0469(11) Uani 1 1 d . . .
O4 O 0.4100(2) -0.0542(2) 1.1294(4) 0.0681(14) Uani 1 1 d . . .
O6 O 0.2258(2) 0.2400(3) 0.3178(3) 0.0568(14) Uani 1 1 d . . .
O7 O 0.2862(2) 0.3623(2) 0.3999(4) 0.0567(13) Uani 1 1 d . . .
O8 O -0.2258(2) 0.0237(2) 1.0557(4) 0.0499(12) Uani 1 1 d . . .
O9 O -0.1756(3) 0.1477(3) 1.1083(4) 0.0881(19) Uani 1 1 d . . .
Zn1 Zn 0.29920(3) 0.29562(3) 0.19154(4) 0.03175(16) Uani 1 1 d . . .
Zn2 Zn 0.96859(3) 0.33076(3) 0.31026(4) 0.03182(16) Uani 1 1 d . . .
C55 C 0.4581(7) 0.5392(7) 0.6761(9) 0.155(4) Uani 1 1 d U . .
C54 C 0.5083(7) 0.6393(7) 0.8186(10) 0.170(4) Uani 1 1 d U . .
H54A H 0.4576 0.6369 0.8046 0.204 Uiso 1 1 calc R . .
H54B H 0.5516 0.6938 0.8083 0.204 Uiso 1 1 calc R . .
H54C H 0.5093 0.6221 0.8968 0.204 Uiso 1 1 calc R . .
N9 N 0.5193(7) 0.5793(7) 0.7260(10) 0.196(4) Uani 1 1 d U . .
C53 C 0.5876(6) 0.5712(7) 0.7102(10) 0.158(4) Uani 1 1 d U . .
H53A H 0.5734 0.5240 0.6644 0.190 Uiso 1 1 calc R . .
H53B H 0.6075 0.5661 0.7846 0.190 Uiso 1 1 calc R . .
H53C H 0.6288 0.6181 0.6709 0.190 Uiso 1 1 calc R . .
O14 O 0.3823(5) 0.5419(5) 0.6949(8) 0.184(3) Uani 1 1 d U . .
C56 C 0.4474(6) 0.4731(6) 0.5880(8) 0.144(4) Uani 1 1 d U . .
H56A H 0.4910 0.4956 0.5329 0.173 Uiso 1 1 calc R . .
H56B H 0.3969 0.4533 0.5478 0.173 Uiso 1 1 calc R . .
H56C H 0.4476 0.4294 0.6289 0.173 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O9 1.204(7) . ?
C1 O8 1.269(6) . ?
C1 C2 1.505(7) . ?
C2 C3 1.348(8) . ?
C2 C4 1.379(7) . ?
C3 C6 1.398(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.361(7) . ?
C4 H4 0.9300 . ?
C5 C7 1.409(8) . ?
C5 H5 0.9300 . ?
C6 C7 1.367(7) . ?
C6 H6 0.9300 . ?
C7 C8 1.468(7) . ?
C8 C10 1.390(7) . ?
C8 C9 1.399(8) . ?
C9 C12 1.413(7) . ?
C9 H9 0.9300 . ?
C10 C11 1.392(7) . ?
C10 H10 0.9300 . ?
C11 C13 1.398(8) . ?
C11 H11 0.9300 . ?
C12 C13 1.365(7) . ?
C12 H12 0.9300 . ?
C13 C14 1.513(7) . ?
C14 O7 1.236(6) . ?
C14 O6 1.281(7) . ?
C15 O4 1.244(7) . ?
C15 O3 1.270(7) . ?
C15 C16 1.534(7) . ?
C16 C17 1.372(8) . ?
C16 C18 1.382(8) . ?
C17 C20 1.377(7) . ?
C17 H17 0.9300 . ?
C18 C19 1.357(8) . ?
C18 H18 0.9300 . ?
C19 C21 1.382(9) . ?
C19 H19 0.9300 . ?
C20 C21 1.395(8) . ?
C20 H20 0.9300 . ?
C21 C22 1.483(7) . ?
C22 C23 1.387(9) . ?
C22 C24 1.424(9) . ?
C23 C26 1.379(8) . ?
C23 H23 0.9300 . ?
C24 C25 1.381(8) . ?
C24 H24 0.9300 . ?
C25 C27 1.379(8) . ?
C25 H25 0.9300 . ?
C26 C27 1.398(9) . ?
C26 H26 0.9300 . ?
C27 C28 1.484(7) . ?
C28 O2 1.253(7) . ?
C28 O1 1.260(7) . ?
C29 N1 1.335(7) . ?
C29 N2 1.346(6) . ?
C29 H29 0.9300 . ?
C30 C31 1.338(7) . ?
C30 N1 1.405(6) . ?
C30 H30 0.9300 . ?
C31 N2 1.381(7) . ?
C31 H31 0.9300 . ?
C32 C33 1.381(7) . ?
C32 C33 1.380(7) 3_665 ?
C32 N2 1.423(7) . ?
C33 C32 1.380(7) 2_655 ?
C33 H33 0.9300 . ?
C34 N3 1.336(7) . ?
C34 N4 1.369(7) . ?
C34 H34 0.9300 . ?
C35 C36 1.342(9) . ?
C35 N3 1.346(7) . ?
C35 H35 0.9300 . ?
C36 N4 1.375(7) . ?
C36 H36 0.9300 . ?
C37 C38 1.365(8) . ?
C37 C38 1.371(7) 2_665 ?
C37 N4 1.441(7) . ?
C38 C37 1.371(7) 3_565 ?
C38 H38 0.9300 . ?
C39 N5 1.311(6) . ?
C39 N6 1.345(7) . ?
C39 H39 0.9300 . ?
C40 C41 1.336(8) . ?
C40 N5 1.350(6) . ?
C40 H40 0.9300 . ?
C41 N6 1.371(6) . ?
C41 H41 0.9300 . ?
C42 C43 1.380(6) . ?
C42 C43 1.395(7) 3_765 ?
C42 N6 1.437(6) . ?
C43 C42 1.395(7) 2_645 ?
C43 H43 0.9300 . ?
C44 C45 1.331(7) . ?
C44 N7 1.401(7) . ?
C44 H44 0.9300 . ?
C45 N8 1.399(7) . ?
C45 H45 0.9300 . ?
C46 N7 1.295(6) . ?
C46 N8 1.357(6) . ?
C46 H46 0.9300 . ?
C47 C48 1.373(8) . ?
C47 C48 1.368(7) 2_755 ?
C47 N8 1.437(5) . ?
C48 C47 1.368(7) 3_775 ?
C48 H48 0.9300 . ?
N1 Zn1 1.959(4) . ?
N3 Zn1 2.053(5) . ?
N5 Zn2 2.003(5) . ?
N7 Zn2 2.051(4) . ?
O2 Zn2 1.995(4) . ?
O3 Zn2 1.955(4) 3_666 ?
O6 Zn1 1.926(4) . ?
O8 Zn1 1.964(4) 2_556 ?
Zn1 O8 1.964(4) 3_554 ?
Zn2 O3 1.955(4) 2_654 ?
C55 N9 1.178(14) . ?
C55 O14 1.491(15) . ?
C55 C56 1.550(15) . ?
C54 N9 1.654(17) . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
N9 C53 1.401(16) . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O9 C1 O8 120.7(5) . . ?
O9 C1 C2 121.4(5) . . ?
O8 C1 C2 117.8(5) . . ?
C3 C2 C4 120.3(5) . . ?
C3 C2 C1 121.1(4) . . ?
C4 C2 C1 118.6(5) . . ?
C2 C3 C6 118.0(5) . . ?
C2 C3 H3 121.0 . . ?
C6 C3 H3 121.0 . . ?
C5 C4 C2 121.0(6) . . ?
C5 C4 H4 119.5 . . ?
C2 C4 H4 119.5 . . ?
C4 C5 C7 121.1(5) . . ?
C4 C5 H5 119.4 . . ?
C7 C5 H5 119.4 . . ?
C7 C6 C3 124.2(6) . . ?
C7 C6 H6 117.9 . . ?
C3 C6 H6 117.9 . . ?
C6 C7 C5 115.4(5) . . ?
C6 C7 C8 121.9(6) . . ?
C5 C7 C8 122.7(5) . . ?
C10 C8 C9 120.0(5) . . ?
C10 C8 C7 120.6(5) . . ?
C9 C8 C7 119.2(4) . . ?
C8 C9 C12 117.5(5) . . ?
C8 C9 H9 121.3 . . ?
C12 C9 H9 121.3 . . ?
C11 C10 C8 120.6(5) . . ?
C11 C10 H10 119.7 . . ?
C8 C10 H10 119.7 . . ?
C10 C11 C13 120.4(5) . . ?
C10 C11 H11 119.8 . . ?
C13 C11 H11 119.8 . . ?
C13 C12 C9 123.2(5) . . ?
C13 C12 H12 118.4 . . ?
C9 C12 H12 118.4 . . ?
C12 C13 C11 118.2(5) . . ?
C12 C13 C14 120.1(5) . . ?
C11 C13 C14 121.2(5) . . ?
O7 C14 O6 125.0(5) . . ?
O7 C14 C13 118.6(5) . . ?
O6 C14 C13 116.3(5) . . ?
O4 C15 O3 125.3(5) . . ?
O4 C15 C16 119.8(5) . . ?
O3 C15 C16 114.9(5) . . ?
C17 C16 C18 119.2(5) . . ?
C17 C16 C15 118.8(5) . . ?
C18 C16 C15 122.0(6) . . ?
C16 C17 C20 120.2(6) . . ?
C16 C17 H17 119.9 . . ?
C20 C17 H17 119.9 . . ?
C19 C18 C16 119.8(6) . . ?
C19 C18 H18 120.1 . . ?
C16 C18 H18 120.1 . . ?
C18 C19 C21 123.0(6) . . ?
C18 C19 H19 118.5 . . ?
C21 C19 H19 118.5 . . ?
C17 C20 C21 121.5(6) . . ?
C17 C20 H20 119.3 . . ?
C21 C20 H20 119.3 . . ?
C19 C21 C20 116.2(5) . . ?
C19 C21 C22 123.2(5) . . ?
C20 C21 C22 120.5(6) . . ?
C23 C22 C24 117.2(5) . . ?
C23 C22 C21 120.7(5) . . ?
C24 C22 C21 121.9(6) . . ?
C26 C23 C22 121.4(6) . . ?
C26 C23 H23 119.3 . . ?
C22 C23 H23 119.3 . . ?
C25 C24 C22 120.0(6) . . ?
C25 C24 H24 120.0 . . ?
C22 C24 H24 120.0 . . ?
C27 C25 C24 122.6(6) . . ?
C27 C25 H25 118.7 . . ?
C24 C25 H25 118.7 . . ?
C23 C26 C27 121.7(7) . . ?
C23 C26 H26 119.2 . . ?
C27 C26 H26 119.2 . . ?
C25 C27 C26 117.0(5) . . ?
C25 C27 C28 122.6(5) . . ?
C26 C27 C28 120.4(6) . . ?
O2 C28 O1 123.4(5) . . ?
O2 C28 C27 117.9(6) . . ?
O1 C28 C27 118.6(5) . . ?
N1 C29 N2 112.3(5) . . ?
N1 C29 H29 123.8 . . ?
N2 C29 H29 123.8 . . ?
C31 C30 N1 111.4(5) . . ?
C31 C30 H30 124.3 . . ?
N1 C30 H30 124.3 . . ?
C30 C31 N2 105.8(4) . . ?
C30 C31 H31 127.1 . . ?
N2 C31 H31 127.1 . . ?
C33 C32 C33 121.9(5) . 3_665 ?
C33 C32 N2 118.8(4) . . ?
C33 C32 N2 119.2(4) 3_665 . ?
C32 C33 C32 118.1(5) . 2_655 ?
C32 C33 H33 120.9 . . ?
C32 C33 H33 121.0 2_655 . ?
N3 C34 N4 109.4(5) . . ?
N3 C34 H34 125.3 . . ?
N4 C34 H34 125.3 . . ?
C36 C35 N3 110.2(5) . . ?
C36 C35 H35 124.9 . . ?
N3 C35 H35 124.9 . . ?
C35 C36 N4 106.9(5) . . ?
C35 C36 H36 126.5 . . ?
N4 C36 H36 126.5 . . ?
C38 C37 C38 119.9(5) . 2_665 ?
C38 C37 N4 120.7(4) . . ?
C38 C37 N4 119.0(5) 2_665 . ?
C37 C38 C37 120.0(5) . 3_565 ?
C37 C38 H38 120.0 . . ?
C37 C38 H38 120.0 3_565 . ?
N5 C39 N6 111.4(4) . . ?
N5 C39 H39 124.3 . . ?
N6 C39 H39 124.3 . . ?
C41 C40 N5 110.7(5) . . ?
C41 C40 H40 124.6 . . ?
N5 C40 H40 124.6 . . ?
C40 C41 N6 106.1(5) . . ?
C40 C41 H41 127.0 . . ?
N6 C41 H41 127.0 . . ?
C43 C42 C43 123.7(5) . 3_765 ?
C43 C42 N6 119.7(5) . . ?
C43 C42 N6 116.5(4) 3_765 . ?
C42 C43 C42 116.3(5) . 2_645 ?
C42 C43 H43 121.9 . . ?
C42 C43 H43 121.9 2_645 . ?
C45 C44 N7 110.5(5) . . ?
C45 C44 H44 124.7 . . ?
N7 C44 H44 124.7 . . ?
C44 C45 N8 105.6(5) . . ?
C44 C45 H45 127.2 . . ?
N8 C45 H45 127.2 . . ?
N7 C46 N8 111.9(4) . . ?
N7 C46 H46 124.0 . . ?
N8 C46 H46 124.0 . . ?
C48 C47 C48 120.4(5) . 2_755 ?
C48 C47 N8 118.7(5) . . ?
C48 C47 N8 120.9(5) 2_755 . ?
C47 C48 C47 119.6(5) . 3_775 ?
C47 C48 H48 120.2 . . ?
C47 C48 H48 120.2 3_775 . ?
C29 N1 C30 103.1(4) . . ?
C29 N1 Zn1 130.1(3) . . ?
C30 N1 Zn1 126.5(4) . . ?
C29 N2 C31 107.3(5) . . ?
C29 N2 C32 125.9(5) . . ?
C31 N2 C32 126.7(4) . . ?
C34 N3 C35 107.0(5) . . ?
C34 N3 Zn1 127.7(4) . . ?
C35 N3 Zn1 124.6(4) . . ?
C34 N4 C36 106.5(5) . . ?
C34 N4 C37 128.4(4) . . ?
C36 N4 C37 125.0(5) . . ?
C39 N5 C40 105.4(5) . . ?
C39 N5 Zn2 129.2(3) . . ?
C40 N5 Zn2 125.4(3) . . ?
C39 N6 C41 106.3(4) . . ?
C39 N6 C42 126.8(4) . . ?
C41 N6 C42 127.0(4) . . ?
C46 N7 C44 105.3(4) . . ?
C46 N7 Zn2 131.5(4) . . ?
C44 N7 Zn2 121.7(3) . . ?
C46 N8 C45 106.6(4) . . ?
C46 N8 C47 128.7(4) . . ?
C45 N8 C47 124.6(4) . . ?
C28 O2 Zn2 105.9(4) . . ?
C15 O3 Zn2 120.3(3) . 3_666 ?
C14 O6 Zn1 110.6(3) . . ?
C1 O8 Zn1 111.6(4) . 2_556 ?
O6 Zn1 N1 111.38(17) . . ?
O6 Zn1 O8 104.66(17) . 3_554 ?
N1 Zn1 O8 124.95(18) . 3_554 ?
O6 Zn1 N3 113.99(19) . . ?
N1 Zn1 N3 109.02(16) . . ?
O8 Zn1 N3 91.63(15) 3_554 . ?
O3 Zn2 O2 96.98(16) 2_654 . ?
O3 Zn2 N5 104.49(17) 2_654 . ?
O2 Zn2 N5 128.60(16) . . ?
O3 Zn2 N7 119.21(18) 2_654 . ?
O2 Zn2 N7 109.48(16) . . ?
N5 Zn2 N7 99.71(17) . . ?
N9 C55 O14 124.9(14) . . ?
N9 C55 C56 122.2(15) . . ?
O14 C55 C56 112.8(9) . . ?
N9 C54 H54A 109.5 . . ?
N9 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
N9 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C55 N9 C53 122.8(15) . . ?
C55 N9 C54 109.6(13) . . ?
C53 N9 C54 127.5(10) . . ?
N9 C53 H53A 109.5 . . ?
N9 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
N9 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.4 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O9 C1 C2 C3 174.3(6) . . . . ?
O8 C1 C2 C3 -4.3(8) . . . . ?
O9 C1 C2 C4 -4.9(9) . . . . ?
O8 C1 C2 C4 176.5(5) . . . . ?
C4 C2 C3 C6 -1.8(9) . . . . ?
C1 C2 C3 C6 179.0(5) . . . . ?
C3 C2 C4 C5 0.6(9) . . . . ?
C1 C2 C4 C5 179.8(6) . . . . ?
C2 C4 C5 C7 -0.2(10) . . . . ?
C2 C3 C6 C7 2.9(10) . . . . ?
C3 C6 C7 C5 -2.5(9) . . . . ?
C3 C6 C7 C8 179.2(6) . . . . ?
C4 C5 C7 C6 1.1(9) . . . . ?
C4 C5 C7 C8 179.4(6) . . . . ?
C6 C7 C8 C10 -148.6(6) . . . . ?
C5 C7 C8 C10 33.2(9) . . . . ?
C6 C7 C8 C9 36.4(9) . . . . ?
C5 C7 C8 C9 -141.8(6) . . . . ?
C10 C8 C9 C12 -2.8(10) . . . . ?
C7 C8 C9 C12 172.2(6) . . . . ?
C9 C8 C10 C11 2.7(10) . . . . ?
C7 C8 C10 C11 -172.3(6) . . . . ?
C8 C10 C11 C13 -1.4(10) . . . . ?
C8 C9 C12 C13 1.8(11) . . . . ?
C9 C12 C13 C11 -0.5(11) . . . . ?
C9 C12 C13 C14 -173.1(6) . . . . ?
C10 C11 C13 C12 0.3(10) . . . . ?
C10 C11 C13 C14 172.7(6) . . . . ?
C12 C13 C14 O7 152.9(6) . . . . ?
C11 C13 C14 O7 -19.5(9) . . . . ?
C12 C13 C14 O6 -23.4(9) . . . . ?
C11 C13 C14 O6 164.3(6) . . . . ?
O4 C15 C16 C17 -13.1(8) . . . . ?
O3 C15 C16 C17 164.8(5) . . . . ?
O4 C15 C16 C18 167.5(6) . . . . ?
O3 C15 C16 C18 -14.5(8) . . . . ?
C18 C16 C17 C20 1.6(8) . . . . ?
C15 C16 C17 C20 -177.8(5) . . . . ?
C17 C16 C18 C19 0.7(9) . . . . ?
C15 C16 C18 C19 -180.0(6) . . . . ?
C16 C18 C19 C21 -1.3(10) . . . . ?
C16 C17 C20 C21 -3.3(9) . . . . ?
C18 C19 C21 C20 -0.4(9) . . . . ?
C18 C19 C21 C22 -179.8(6) . . . . ?
C17 C20 C21 C19 2.7(9) . . . . ?
C17 C20 C21 C22 -177.8(5) . . . . ?
C19 C21 C22 C23 146.2(6) . . . . ?
C20 C21 C22 C23 -33.3(8) . . . . ?
C19 C21 C22 C24 -39.2(9) . . . . ?
C20 C21 C22 C24 141.4(6) . . . . ?
C24 C22 C23 C26 1.2(9) . . . . ?
C21 C22 C23 C26 176.1(6) . . . . ?
C23 C22 C24 C25 -3.4(9) . . . . ?
C21 C22 C24 C25 -178.3(5) . . . . ?
C22 C24 C25 C27 2.6(9) . . . . ?
C22 C23 C26 C27 2.1(10) . . . . ?
C24 C25 C27 C26 0.6(9) . . . . ?
C24 C25 C27 C28 -178.9(5) . . . . ?
C23 C26 C27 C25 -3.0(9) . . . . ?
C23 C26 C27 C28 176.6(6) . . . . ?
C25 C27 C28 O2 -4.0(8) . . . . ?
C26 C27 C28 O2 176.4(5) . . . . ?
C25 C27 C28 O1 179.9(5) . . . . ?
C26 C27 C28 O1 0.3(8) . . . . ?
N1 C30 C31 N2 -1.3(6) . . . . ?
C33 C32 C33 C32 -0.9(11) 3_665 . . 2_655 ?
N2 C32 C33 C32 -176.7(3) . . . 2_655 ?
N3 C35 C36 N4 0.9(7) . . . . ?
C38 C37 C38 C37 -2.0(11) 2_665 . . 3_565 ?
N4 C37 C38 C37 -174.9(3) . . . 3_565 ?
N5 C40 C41 N6 1.2(6) . . . . ?
C43 C42 C43 C42 -1.5(10) 3_765 . . 2_645 ?
N6 C42 C43 C42 -178.9(3) . . . 2_645 ?
N7 C44 C45 N8 -0.5(7) . . . . ?
C48 C47 C48 C47 -0.4(11) 2_755 . . 3_775 ?
N8 C47 C48 C47 178.7(3) . . . 3_775 ?
N2 C29 N1 C30 -0.5(5) . . . . ?
N2 C29 N1 Zn1 -174.4(3) . . . . ?
C31 C30 N1 C29 1.1(6) . . . . ?
C31 C30 N1 Zn1 175.4(4) . . . . ?
N1 C29 N2 C31 -0.3(6) . . . . ?
N1 C29 N2 C32 -177.9(4) . . . . ?
C30 C31 N2 C29 1.0(6) . . . . ?
C30 C31 N2 C32 178.6(5) . . . . ?
C33 C32 N2 C29 -41.9(8) . . . . ?
C33 C32 N2 C29 142.2(5) 3_665 . . . ?
C33 C32 N2 C31 141.0(5) . . . . ?
C33 C32 N2 C31 -35.0(8) 3_665 . . . ?
N4 C34 N3 C35 0.3(6) . . . . ?
N4 C34 N3 Zn1 171.2(3) . . . . ?
C36 C35 N3 C34 -0.8(6) . . . . ?
C36 C35 N3 Zn1 -172.0(4) . . . . ?
N3 C34 N4 C36 0.2(6) . . . . ?
N3 C34 N4 C37 -176.6(4) . . . . ?
C35 C36 N4 C34 -0.7(6) . . . . ?
C35 C36 N4 C37 176.3(5) . . . . ?
C38 C37 N4 C34 -110.8(6) . . . . ?
C38 C37 N4 C34 76.1(7) 2_665 . . . ?
C38 C37 N4 C36 72.9(7) . . . . ?
C38 C37 N4 C36 -100.1(7) 2_665 . . . ?
N6 C39 N5 C40 2.2(6) . . . . ?
N6 C39 N5 Zn2 -176.5(3) . . . . ?
C41 C40 N5 C39 -2.1(6) . . . . ?
C41 C40 N5 Zn2 176.7(4) . . . . ?
N5 C39 N6 C41 -1.5(6) . . . . ?
N5 C39 N6 C42 179.2(4) . . . . ?
C40 C41 N6 C39 0.1(6) . . . . ?
C40 C41 N6 C42 179.4(5) . . . . ?
C43 C42 N6 C39 34.4(7) . . . . ?
C43 C42 N6 C39 -143.2(5) 3_765 . . . ?
C43 C42 N6 C41 -144.7(5) . . . . ?
C43 C42 N6 C41 37.7(7) 3_765 . . . ?
N8 C46 N7 C44 -3.2(6) . . . . ?
N8 C46 N7 Zn2 -168.9(4) . . . . ?
C45 C44 N7 C46 2.3(7) . . . . ?
C45 C44 N7 Zn2 169.7(4) . . . . ?
N7 C46 N8 C45 3.0(7) . . . . ?
N7 C46 N8 C47 179.5(5) . . . . ?
C44 C45 N8 C46 -1.4(7) . . . . ?
C44 C45 N8 C47 -178.1(5) . . . . ?
C48 C47 N8 C46 50.1(8) . . . . ?
C48 C47 N8 C46 -130.9(6) 2_755 . . . ?
C48 C47 N8 C45 -134.0(6) . . . . ?
C48 C47 N8 C45 45.1(8) 2_755 . . . ?
O1 C28 O2 Zn2 -4.6(6) . . . . ?
C27 C28 O2 Zn2 179.5(4) . . . . ?
O4 C15 O3 Zn2 3.4(8) . . . 3_666 ?
C16 C15 O3 Zn2 -174.5(3) . . . 3_666 ?
O7 C14 O6 Zn1 3.1(8) . . . . ?
C13 C14 O6 Zn1 179.0(4) . . . . ?
O9 C1 O8 Zn1 -4.7(7) . . . 2_556 ?
C2 C1 O8 Zn1 173.9(4) . . . 2_556 ?
C14 O6 Zn1 N1 62.1(5) . . . . ?
C14 O6 Zn1 O8 -160.4(4) . . . 3_554 ?
C14 O6 Zn1 N3 -61.8(4) . . . . ?
C29 N1 Zn1 O6 103.0(5) . . . . ?
C30 N1 Zn1 O6 -69.7(4) . . . . ?
C29 N1 Zn1 O8 -24.3(5) . . . 3_554 ?
C30 N1 Zn1 O8 163.0(4) . . . 3_554 ?
C29 N1 Zn1 N3 -130.4(4) . . . . ?
C30 N1 Zn1 N3 56.9(4) . . . . ?
C34 N3 Zn1 O6 70.3(4) . . . . ?
C35 N3 Zn1 O6 -120.3(4) . . . . ?
C34 N3 Zn1 N1 -54.8(4) . . . . ?
C35 N3 Zn1 N1 114.5(4) . . . . ?
C34 N3 Zn1 O8 177.1(4) . . . 3_554 ?
C35 N3 Zn1 O8 -13.5(4) . . . 3_554 ?
C28 O2 Zn2 O3 160.9(3) . . . 2_654 ?
C28 O2 Zn2 N5 46.0(4) . . . . ?
C28 O2 Zn2 N7 -74.7(4) . . . . ?
C39 N5 Zn2 O3 -114.4(5) . . . 2_654 ?
C40 N5 Zn2 O3 67.1(4) . . . 2_654 ?
C39 N5 Zn2 O2 -2.8(5) . . . . ?
C40 N5 Zn2 O2 178.7(4) . . . . ?
C39 N5 Zn2 N7 121.9(4) . . . . ?
C40 N5 Zn2 N7 -56.6(4) . . . . ?
C46 N7 Zn2 O3 -9.7(6) . . . 2_654 ?
C44 N7 Zn2 O3 -173.4(4) . . . 2_654 ?
C46 N7 Zn2 O2 -119.9(5) . . . . ?
C44 N7 Zn2 O2 76.4(5) . . . . ?
C46 N7 Zn2 N5 103.1(5) . . . . ?
C44 N7 Zn2 N5 -60.6(4) . . . . ?
O14 C55 N9 C53 176.1(10) . . . . ?
C56 C55 N9 C53 0(2) . . . . ?
O14 C55 N9 C54 -0.5(17) . . . . ?
C56 C55 N9 C54 -176.4(9) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.885
_refine_diff_density_min         -0.538
_refine_diff_density_rms         0.085
_database_code_depnum_ccdc_archive 'CCDC 1001743'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_shelxl

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C56 H48 N8 O15 Zn2'
_chemical_formula_weight         1203.80

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'

_symmetry_cell_setting           Trigonal
_symmetry_space_group_name_H-M   R-3c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'-x, -x+y, -z+1/2'
'x-y, -y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'x, x-y, z-1/2'
'-x+y, y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'

_cell_length_a                   18.772(3)
_cell_length_b                   18.772(3)
_cell_length_c                   84.147(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     25680(8)
_cell_formula_units_Z            18
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             10150
_exptl_absorpt_coefficient_mu    0.910
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            66249
_diffrn_reflns_av_R_equivalents  0.1836
_diffrn_reflns_av_sigmaI/netI    0.1041
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -109
_diffrn_reflns_limit_l_max       108
_diffrn_reflns_theta_min         3.08
_diffrn_reflns_theta_max         27.48
_reflns_number_total             6545
_reflns_number_gt                3070
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1051P)²+68.6298P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6545
_refine_ls_number_parameters     370
_refine_ls_number_restraints     27
_refine_ls_R_factor_all          0.1924
_refine_ls_R_factor_gt           0.0902
_refine_ls_wR_factor_ref         0.2445
_refine_ls_wR_factor_gt          0.1992
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O9 O 0.102(3) 0.468(3) 0.9051(3) 0.44(3) Uani 0.50 1 d P . .
Zn1 Zn 0.66312(4) 0.03141(4) 1.008906(8) 0.0509(3) Uani 1 1 d . . .
O1 O 0.7011(3) 0.1166(2) 0.99274(5) 0.0638(11) Uani 1 1 d . . .
O2 O 0.7886(3) 0.0768(3) 0.98400(6) 0.0823(14) Uani 1 1 d . . .
O3 O 0.8482(7) 0.3634(6) 0.93554(11) 0.224(4) Uani 1 1 d U . .
O5 O 1.2407(3) 0.8802(3) 0.85447(6) 0.0866(15) Uani 1 1 d . . .
O6 O 1.3240(3) 0.8648(3) 0.87043(7) 0.1027(18) Uani 1 1 d . . .
O7 O 0.9848(4) 0.6057(5) 0.90059(9) 0.154(3) Uani 1 1 d . . .
O8 O 0.8431(8) 0.4516(6) 0.90760(11) 0.204(4) Uani 1 1 d U . .
N1 N 0.5970(3) -0.0769(3) 0.99800(6) 0.0512(12) Uani 1 1 d . . .
N2 N 0.4910(3) -0.1954(3) 0.99128(6) 0.0545(13) Uani 1 1 d . . .
N3 N 0.7579(3) 0.0385(3) 1.02127(6) 0.0592(13) Uani 1 1 d . . .
N4 N 0.8706(3) 0.0331(3) 1.02616(6) 0.0593(13) Uani 1 1 d . . .
C1 C 0.4107(3) -0.2656(3) 0.99127(7) 0.0535(16) Uani 1 1 d . . .
C2 C 0.4019(3) -0.3432(3) 0.99141(7) 0.0554(16) Uani 1 1 d . . .
H2 H 0.4478 -0.3498 0.9916 0.066 Uiso 1 1 calc R . .
C3 C 0.5186(4) -0.1282(4) 1.00027(8) 0.0571(16) Uani 1 1 d . . .
H3 H 0.4859 -0.1190 1.0073 0.068 Uiso 1 1 calc R . .
C4 C 0.8091(4) 0.0142(4) 1.01581(8) 0.0626(17) Uani 1 1 d . . .
H4 H 0.8031 -0.0122 1.0061 0.075 Uiso 1 1 calc R . .
C5 C 0.5567(4) -0.1866(4) 0.98239(8) 0.0627(17) Uani 1 1 d . . .
H5 H 0.5566 -0.2237 0.9751 0.075 Uiso 1 1 calc R . .
C6 C 0.9364(4) 0.0165(4) 1.02467(7) 0.0592(16) Uani 1 1 d . . .
C7 C 0.7881(4) 0.0731(4) 1.03582(9) 0.074(2) Uani 1 1 d . . .
H7 H 0.7647 0.0954 1.0425 0.089 Uiso 1 1 calc R . .
C8 C 1.1822(4) 0.7833(4) 0.87494(8) 0.074(2) Uani 1 1 d . . .
C9 C 0.6211(4) -0.1127(4) 0.98651(8) 0.0601(17) Uani 1 1 d . . .
H9 H 0.6737 -0.0895 0.9822 0.072 Uiso 1 1 calc R . .
C10 C 0.7578(4) 0.1215(4) 0.98358(8) 0.0614(17) Uani 1 1 d . . .
C11 C 0.8567(5) 0.0701(5) 1.03904(9) 0.087(2) Uani 1 1 d . . .
H11 H 0.8886 0.0892 1.0482 0.104 Uiso 1 1 calc R . .
C12 C 0.9190(4) -0.0648(4) 1.02471(7) 0.0625(17) Uani 1 1 d . . .
H12 H 0.8648 -0.1080 1.0248 0.075 Uiso 1 1 calc R . .
C13 C 0.8489(5) 0.2011(5) 0.96069(9) 0.087(2) Uani 1 1 d . . .
H13 H 0.8768 0.1722 0.9619 0.105 Uiso 1 1 calc R . .
C14 C 1.0367(5) 0.7128(5) 0.88093(9) 0.082(2) Uani 1 1 d . . .
H14 H 0.9849 0.7064 0.8792 0.099 Uiso 1 1 calc R . .
C15 C 0.7847(4) 0.1861(4) 0.97085(8) 0.0683(18) Uani 1 1 d . . .
C16 C 1.1054(5) 0.7720(4) 0.87271(9) 0.077(2) Uani 1 1 d . . .
H16 H 1.0985 0.8052 0.8654 0.092 Uiso 1 1 calc R . .
C17 C 1.1902(6) 0.7343(7) 0.88553(14) 0.150(5) Uani 1 1 d . . .
H17 H 1.2424 0.7420 0.8875 0.180 Uiso 1 1 calc R . .
C18 C 1.2541(5) 0.8475(4) 0.86625(10) 0.074(2) Uani 1 1 d . . .
C19 C 0.9043(6) 0.5891(5) 0.89815(11) 0.106(3) Uani 1 1 d . . .
H19A H 0.8864 0.5680 0.8875 0.127 Uiso 1 1 calc R . .
H19B H 0.9016 0.6391 0.8994 0.127 Uiso 1 1 calc R . .
C20 C 1.0476(5) 0.6649(6) 0.89155(11) 0.112(3) Uani 1 1 d . . .
C21 C 0.7707(7) 0.2894(6) 0.95728(12) 0.135(4) Uani 1 1 d . . .
H21 H 0.7440 0.3195 0.9560 0.162 Uiso 1 1 calc R . .
C22 C 0.8506(6) 0.5270(6) 0.91007(12) 0.124(4) Uani 1 1 d . . .
H22A H 0.8731 0.5463 0.9206 0.149 Uiso 1 1 calc R . .
H22B H 0.7965 0.5216 0.9097 0.149 Uiso 1 1 calc R . .
C23 C 0.7468(5) 0.2311(5) 0.96915(9) 0.089(2) Uani 1 1 d . . .
H23 H 0.7044 0.2225 0.9760 0.107 Uiso 1 1 calc R . .
C24 C 0.8338(8) 0.3022(7) 0.94749(13) 0.132(4) Uani 1 1 d . . .
C25 C 0.8713(7) 0.2581(7) 0.94888(12) 0.119(3) Uani 1 1 d . . .
H25 H 0.9127 0.2663 0.9418 0.142 Uiso 1 1 calc R . .
C26 C 1.1233(6) 0.6720(8) 0.89376(14) 0.160(5) Uani 1 1 d . . .
H26 H 1.1299 0.6366 0.9005 0.192 Uiso 1 1 calc R . .
C27 C 0.9110(11) 0.3828(9) 0.92609(19) 0.238(5) Uani 1 1 d U . .
H27A H 0.9012 0.3354 0.9198 0.286 Uiso 1 1 calc R . .
H27B H 0.9606 0.4003 0.9323 0.286 Uiso 1 1 calc R . .
C28 C 0.9215(13) 0.4533(11) 0.9151(2) 0.240(6) Uani 1 1 d U . .
H28A H 0.9568 0.4565 0.9064 0.288 Uiso 1 1 calc R . .
H28B H 0.9513 0.5042 0.9210 0.288 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O5 1.931(5) 35_445 ?
Zn1 O1 1.943(4) . ?
Zn1 N1 1.998(5) . ?
Zn1 N3 2.007(5) . ?
O1 C10 1.280(7) . ?
O2 C10 1.234(8) . ?
O3 C27 1.314(16) . ?
O3 C24 1.447(12) . ?
O5 C18 1.255(9) . ?
O5 Zn1 1.931(5) 29 ?
O6 C18 1.235(9) . ?
O7 C20 1.376(9) . ?
O7 C19 1.396(11) . ?
O8 C22 1.366(12) . ?
O8 C28 1.59(2) . ?
N1 C3 1.309(7) . ?
N1 C9 1.377(8) . ?
N2 C3 1.333(7) . ?
N2 C5 1.379(7) . ?
N2 C1 1.422(7) . ?
N3 C4 1.335(8) . ?
N3 C7 1.368(8) . ?
N4 C4 1.343(7) . ?
N4 C11 1.381(8) . ?
N4 C6 1.423(7) . ?
C1 C2 1.379(7) 2_545 ?
C1 C2 1.381(7) . ?
C2 C1 1.379(7) 3_655 ?
C2 H2 0.9300 . ?
C3 H3 0.9300 . ?
C4 H4 0.9300 . ?
C5 C9 1.353(8) . ?
C5 H5 0.9300 . ?
C6 C12 1.377(8) 3_765 ?
C6 C12 1.392(8) . ?
C7 C11 1.344(9) . ?
C7 H7 0.9300 . ?
C8 C17 1.343(11) . ?
C8 C16 1.360(10) . ?
C8 C18 1.477(10) . ?
C9 H9 0.9300 . ?
C10 C15 1.503(9) . ?
C11 H11 0.9300 . ?
C12 C6 1.377(8) 2_645 ?
C12 H12 0.9300 . ?
C13 C25 1.363(12) . ?
C13 C15 1.387(10) . ?
C13 H13 0.9300 . ?
C14 C20 1.353(11) . ?
C14 C16 1.396(10) . ?
C14 H14 0.9300 . ?
C15 C23 1.357(10) . ?
C16 H16 0.9300 . ?
C17 C26 1.398(13) . ?
C17 H17 0.9300 . ?
C19 C22 1.485(11) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C26 1.372(12) . ?
C21 C24 1.362(14) . ?
C21 C23 1.381(10) . ?
C21 H21 0.9300 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 H23 0.9300 . ?
C24 C25 1.333(13) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C28 1.55(2) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Zn1 O1 111.2(2) 35_445 . ?
O5 Zn1 N1 96.8(2) 35_445 . ?
O1 Zn1 N1 107.54(19) . . ?
O5 Zn1 N3 116.6(2) 35_445 . ?
O1 Zn1 N3 111.1(2) . . ?
N1 Zn1 N3 112.7(2) . . ?
C10 O1 Zn1 115.5(4) . . ?
C27 O3 C24 115.2(13) . . ?
C18 O5 Zn1 121.5(5) . 29 ?
C20 O7 C19 119.5(7) . . ?
C22 O8 C28 107.7(13) . . ?
C3 N1 C9 105.4(5) . . ?
C3 N1 Zn1 125.5(4) . . ?
C9 N1 Zn1 129.1(4) . . ?
C3 N2 C5 107.0(5) . . ?
C3 N2 C1 127.4(5) . . ?
C5 N2 C1 125.5(5) . . ?
C4 N3 C7 105.8(5) . . ?
C4 N3 Zn1 124.4(5) . . ?
C7 N3 Zn1 129.7(4) . . ?
C4 N4 C11 106.7(5) . . ?
C4 N4 C6 127.6(6) . . ?
C11 N4 C6 125.6(6) . . ?
C2 C1 C2 121.3(6) 2_545 . ?
C2 C1 N2 119.4(5) 2_545 . ?
C2 C1 N2 119.3(5) . . ?
C1 C2 C1 118.7(6) 3_655 . ?
C1 C2 H2 120.7 3_655 . ?
C1 C2 H2 120.7 . . ?
N1 C3 N2 112.1(5) . . ?
N1 C3 H3 124.0 . . ?
N2 C3 H3 124.0 . . ?
N3 C4 N4 110.9(6) . . ?
N3 C4 H4 124.5 . . ?
N4 C4 H4 124.5 . . ?
C9 C5 N2 105.8(6) . . ?
C9 C5 H5 127.1 . . ?
N2 C5 H5 127.1 . . ?
C12 C6 C12 121.4(7) 3_765 . ?
C12 C6 N4 119.2(6) 3_765 . ?
C12 C6 N4 119.1(6) . . ?
C11 C7 N3 109.8(6) . . ?
C11 C7 H7 125.1 . . ?
N3 C7 H7 125.1 . . ?
C17 C8 C16 117.3(7) . . ?
C17 C8 C18 121.2(8) . . ?
C16 C8 C18 121.6(7) . . ?
C5 C9 N1 109.7(6) . . ?
C5 C9 H9 125.2 . . ?
N1 C9 H9 125.2 . . ?
O2 C10 O1 126.0(6) . . ?
O2 C10 C15 119.1(7) . . ?
O1 C10 C15 114.8(6) . . ?
C7 C11 N4 106.8(6) . . ?
C7 C11 H11 126.6 . . ?
N4 C11 H11 126.6 . . ?
C6 C12 C6 118.6(7) 2_645 . ?
C6 C12 H12 120.7 2_645 . ?
C6 C12 H12 120.7 . . ?
C25 C13 C15 120.2(9) . . ?
C25 C13 H13 119.9 . . ?
C15 C13 H13 119.9 . . ?
C20 C14 C16 118.0(8) . . ?
C20 C14 H14 121.0 . . ?
C16 C14 H14 121.0 . . ?
C23 C15 C13 118.8(7) . . ?
C23 C15 C10 120.5(7) . . ?
C13 C15 C10 120.7(7) . . ?
C8 C16 C14 122.8(7) . . ?
C8 C16 H16 118.6 . . ?
C14 C16 H16 118.6 . . ?
C8 C17 C26 122.6(9) . . ?
C8 C17 H17 118.7 . . ?
C26 C17 H17 118.7 . . ?
O6 C18 O5 122.8(7) . . ?
O6 C18 C8 119.4(8) . . ?
O5 C18 C8 117.7(7) . . ?
O7 C19 C22 108.1(8) . . ?
O7 C19 H19A 110.1 . . ?
C22 C19 H19A 110.1 . . ?
O7 C19 H19B 110.1 . . ?
C22 C19 H19B 110.1 . . ?
H19A C19 H19B 108.4 . . ?
C14 C20 C26 121.2(8) . . ?
C14 C20 O7 123.3(8) . . ?
C26 C20 O7 115.5(9) . . ?
C24 C21 C23 119.1(10) . . ?
C24 C21 H21 120.4 . . ?
C23 C21 H21 120.4 . . ?
O8 C22 C19 112.8(9) . . ?
O8 C22 H22A 109.0 . . ?
C19 C22 H22A 109.0 . . ?
O8 C22 H22B 109.0 . . ?
C19 C22 H22B 109.0 . . ?
H22A C22 H22B 107.8 . . ?
C15 C23 C21 120.4(8) . . ?
C15 C23 H23 119.8 . . ?
C21 C23 H23 119.8 . . ?
C25 C24 C21 121.3(9) . . ?
C25 C24 O3 127.4(11) . . ?
C21 C24 O3 111.2(11) . . ?
C24 C25 C13 120.1(10) . . ?
C24 C25 H25 120.0 . . ?
C13 C25 H25 120.0 . . ?
C20 C26 C17 117.9(9) . . ?
C20 C26 H26 121.0 . . ?
C17 C26 H26 121.0 . . ?
O3 C27 C28 108.2(15) . . ?
O3 C27 H27A 110.1 . . ?
C28 C27 H27A 110.1 . . ?
O3 C27 H27B 110.1 . . ?
C28 C27 H27B 110.1 . . ?
H27A C27 H27B 108.4 . . ?
C27 C28 O8 120.1(15) . . ?
C27 C28 H28A 107.3 . . ?
O8 C28 H28A 107.3 . . ?
C27 C28 H28B 107.3 . . ?
O8 C28 H28B 107.3 . . ?
H28A C28 H28B 106.9 . . ?

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O5 Zn1 O1 C10 -177.1(4) 35_445 . . . ?
N1 Zn1 O1 C10 -72.3(4) . . . . ?
N3 Zn1 O1 C10 51.4(5) . . . . ?
O5 Zn1 N1 C3 -1.9(5) 35_445 . . . ?
O1 Zn1 N1 C3 -116.6(5) . . . . ?
N3 Zn1 N1 C3 120.6(5) . . . . ?
O5 Zn1 N1 C9 176.1(5) 35_445 . . . ?
O1 Zn1 N1 C9 61.3(5) . . . . ?
N3 Zn1 N1 C9 -61.4(5) . . . . ?
O5 Zn1 N3 C4 155.9(5) 35_445 . . . ?
O1 Zn1 N3 C4 -75.5(5) . . . . ?
N1 Zn1 N3 C4 45.3(6) . . . . ?
O5 Zn1 N3 C7 -29.7(7) 35_445 . . . ?
O1 Zn1 N3 C7 99.0(6) . . . . ?
N1 Zn1 N3 C7 -140.3(6) . . . . ?
C3 N2 C1 C2 44.9(9) . . . 2_545 ?
C5 N2 C1 C2 -138.7(6) . . . 2_545 ?
C3 N2 C1 C2 -134.0(7) . . . . ?
C5 N2 C1 C2 42.5(9) . . . . ?
C2 C1 C2 C1 1.7(13) 2_545 . . 3_655 ?
N2 C1 C2 C1 -179.5(4) . . . 3_655 ?
C9 N1 C3 N2 1.4(7) . . . . ?
Zn1 N1 C3 N2 179.8(4) . . . . ?
C5 N2 C3 N1 -0.6(7) . . . . ?
C1 N2 C3 N1 176.4(5) . . . . ?
C7 N3 C4 N4 -0.9(7) . . . . ?
Zn1 N3 C4 N4 174.6(4) . . . . ?
C11 N4 C4 N3 1.2(8) . . . . ?
C6 N4 C4 N3 179.3(6) . . . . ?
C3 N2 C5 C9 -0.5(7) . . . . ?
C1 N2 C5 C9 -177.6(6) . . . . ?
C4 N4 C6 C12 120.2(7) . . . 3_765 ?
C11 N4 C6 C12 -62.0(9) . . . 3_765 ?
C4 N4 C6 C12 -65.8(9) . . . . ?
C11 N4 C6 C12 112.0(8) . . . . ?
C4 N3 C7 C11 0.3(8) . . . . ?
Zn1 N3 C7 C11 -174.9(5) . . . . ?
N2 C5 C9 N1 1.4(7) . . . . ?
C3 N1 C9 C5 -1.7(7) . . . . ?
Zn1 N1 C9 C5 180.0(4) . . . . ?
Zn1 O1 C10 O2 1.3(8) . . . . ?
Zn1 O1 C10 C15 178.3(4) . . . . ?
N3 C7 C11 N4 0.4(9) . . . . ?
C4 N4 C11 C7 -0.9(9) . . . . ?
C6 N4 C11 C7 -179.1(6) . . . . ?
C12 C6 C12 C6 -0.5(14) 3_765 . . 2_645 ?
N4 C6 C12 C6 -174.4(4) . . . 2_645 ?
C25 C13 C15 C23 -2.2(12) . . . . ?
C25 C13 C15 C10 178.1(8) . . . . ?
O2 C10 C15 C23 173.9(7) . . . . ?
O1 C10 C15 C23 -3.4(9) . . . . ?
O2 C10 C15 C13 -6.4(10) . . . . ?
O1 C10 C15 C13 176.3(6) . . . . ?
C17 C8 C16 C14 0.3(13) . . . . ?
C18 C8 C16 C14 -179.0(7) . . . . ?
C20 C14 C16 C8 0.0(13) . . . . ?
C16 C8 C17 C26 1.8(18) . . . . ?
C18 C8 C17 C26 -178.9(11) . . . . ?
Zn1 O5 C18 O6 -2.8(11) 29 . . . ?
Zn1 O5 C18 C8 179.7(5) 29 . . . ?
C17 C8 C18 O6 -11.0(13) . . . . ?
C16 C8 C18 O6 168.2(7) . . . . ?
C17 C8 C18 O5 166.5(9) . . . . ?
C16 C8 C18 O5 -14.2(11) . . . . ?
C20 O7 C19 C22 -176.5(9) . . . . ?
C16 C14 C20 C26 -2.5(16) . . . . ?
C16 C14 C20 O7 178.6(9) . . . . ?
C19 O7 C20 C14 4.5(16) . . . . ?
C19 O7 C20 C26 -174.5(11) . . . . ?
C28 O8 C22 C19 81.8(12) . . . . ?
O7 C19 C22 O8 -68.1(13) . . . . ?
C13 C15 C23 C21 1.4(13) . . . . ?
C10 C15 C23 C21 -178.9(8) . . . . ?
C24 C21 C23 C15 -1.2(16) . . . . ?
C23 C21 C24 C25 2(2) . . . . ?
C23 C21 C24 O3 178.2(10) . . . . ?
C27 O3 C24 C25 -7(2) . . . . ?
C27 O3 C24 C21 176.5(13) . . . . ?
C21 C24 C25 C13 -3(2) . . . . ?
O3 C24 C25 C13 -178.4(11) . . . . ?
C15 C13 C25 C24 2.9(16) . . . . ?
C14 C20 C26 C17 4(2) . . . . ?
O7 C20 C26 C17 -176.6(12) . . . . ?
C8 C17 C26 C20 -4(2) . . . . ?
C24 O3 C27 C28 -175.5(12) . . . . ?
O3 C27 C28 O8 -41(2) . . . . ?
C22 O8 C28 C27 131.6(13) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.622
_refine_diff_density_min         -0.575
_refine_diff_density_rms         0.077
_database_code_depnum_ccdc_archive 'CCDC 1001744'
