# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2012


#######################################################################
#
#                 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_110512a
_database_code_depnum_ccdc_archive 'CCDC 859746'
#TrackingRef '110512A.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H30 O22 Zn5 '
_chemical_formula_sum            'C42 H30 O22 Zn5 '
_chemical_formula_weight         1213.61

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           triclinic
_symmetry_space_group_name_H-M   'P -1 '
_symmetry_space_group_name_Hall  '-P 1 '

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

_cell_length_a                   6.3108(13)
_cell_length_b                   12.639(3)
_cell_length_c                   15.631(3)
_cell_angle_alpha                95.723(3)
_cell_angle_beta                 99.878(4)
_cell_angle_gamma                97.860(4)
_cell_volume                     1207.0(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4257
_cell_measurement_theta_min      0.983
_cell_measurement_theta_max      25

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.670
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             608
_exptl_absorpt_coefficient_mu    2.528
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.473
_exptl_absorpt_correction_T_max  0.588
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'

_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  'phi and omega scans'
_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            6031
_diffrn_reflns_av_R_equivalents  0.0192
_diffrn_reflns_av_sigmaI/netI    0.0426
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.98
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4257
_reflns_number_gt                3555
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2000)'
_computing_cell_refinement       'SMART (Bruker, 2000)'
_computing_data_reduction        'SMART (Bruker, 2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0611P)^2^+2.9192P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4182
_refine_ls_number_parameters     341
_refine_ls_number_restraints     522
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0423
_refine_ls_wR_factor_ref         0.1220
_refine_ls_wR_factor_gt          0.1177
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.004
_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
C1 C 0.3306(4) 0.80432(19) 0.22001(15) 0.0295(6) Uani 1 1 d U . .
C2 C 0.4022(4) 0.72022(18) 0.27567(15) 0.0269(6) Uani 1 1 d U . .
C3 C 0.2984(4) 0.69553(18) 0.34412(14) 0.0256(5) Uani 1 1 d U . .
H3A H 0.1837 0.7301 0.3558 0.031 Uiso 1 1 calc R . .
C4 C 0.3672(4) 0.61936(18) 0.39440(14) 0.0270(5) Uani 1 1 d U . .
C5 C 0.5339(4) 0.56572(18) 0.37740(15) 0.0285(5) Uani 1 1 d U . .
H5A H 0.5771 0.5132 0.4112 0.034 Uiso 1 1 calc R . .
C6 C 0.6351(4) 0.59130(18) 0.30963(15) 0.0271(5) Uani 1 1 d U . .
C7 C 0.5737(4) 0.66708(19) 0.25775(16) 0.0300(6) Uani 1 1 d U . .
H7A H 0.6439 0.6829 0.2118 0.036 Uiso 1 1 calc R . .
C8 C 0.7937(4) 0.45542(18) 0.23895(15) 0.0275(5) Uani 1 1 d U . .
C9 C 0.5962(4) 0.39973(19) 0.19517(16) 0.0320(6) Uani 1 1 d U . .
H9A H 0.4677 0.4234 0.2042 0.038 Uiso 1 1 calc R . .
C10 C 0.5896(4) 0.30846(19) 0.13766(16) 0.0321(6) Uani 1 1 d U . .
H10A H 0.4557 0.2710 0.1081 0.038 Uiso 1 1 calc R . .
C11 C 0.7795(3) 0.27185(17) 0.12328(14) 0.0233(5) Uani 1 1 d U . .
C12 C 0.9766(4) 0.32925(19) 0.16747(16) 0.0306(6) Uani 1 1 d U . .
H12A H 1.1054 0.3061 0.1581 0.037 Uiso 1 1 calc R . .
C13 C 0.9851(4) 0.42030(19) 0.22524(16) 0.0313(6) Uani 1 1 d U . .
H13A H 1.1188 0.4580 0.2549 0.038 Uiso 1 1 calc R . .
C14 C 0.7749(4) 0.17277(17) 0.06336(14) 0.0228(5) Uani 1 1 d U . .
C15 C 0.2441(4) 0.67052(18) 0.52438(14) 0.0265(5) Uani 1 1 d U . .
C16 C 0.4183(4) 0.7463(2) 0.56205(16) 0.0362(6) Uani 1 1 d U . .
H16A H 0.5493 0.7472 0.5423 0.043 Uiso 1 1 calc R . .
C17 C 0.4012(4) 0.8215(2) 0.62913(17) 0.0380(6) Uani 1 1 d U . .
H17A H 0.5222 0.8715 0.6561 0.046 Uiso 1 1 calc R . .
C18 C 0.2044(4) 0.82335(19) 0.65701(14) 0.0274(6) Uani 1 1 d U . .
C19 C 0.0292(4) 0.7457(2) 0.61759(16) 0.0354(6) Uani 1 1 d U . .
H19A H -0.1039 0.7455 0.6355 0.042 Uiso 1 1 calc R . .
C20 C 0.0501(4) 0.6689(2) 0.55206(17) 0.0376(6) Uani 1 1 d U . .
H20A H -0.0675 0.6161 0.5267 0.045 Uiso 1 1 calc R . .
C21 C 0.1825(4) 0.90632(19) 0.72842(14) 0.0280(6) Uani 1 1 d U . .
O1 O 0.2501(2) 1.01876(12) 0.10783(9) 0.0222(4) Uani 1 1 d U . .
H1A H 0.2886 1.0859 0.1241 0.027 Uiso 1 1 d R . .
O2 O -0.1861(2) 0.91791(12) 0.08609(9) 0.0233(4) Uani 1 1 d U . .
H2B H -0.2992 0.9450 0.0928 0.028 Uiso 1 1 d R . .
O3 O 0.4203(3) 0.81939(13) 0.15633(11) 0.0362(5) Uani 1 1 d U . .
O4 O 0.1826(3) 0.85181(15) 0.24266(12) 0.0431(5) Uani 1 1 d U . .
O5 O 0.8181(3) 0.54571(13) 0.29734(11) 0.0350(5) Uani 1 1 d . . .
O6 O 0.9518(2) 0.15059(12) 0.04763(10) 0.0278(4) Uani 1 1 d U . .
O7 O 0.5910(2) 0.11498(12) 0.03212(9) 0.0239(4) Uani 1 1 d U . .
O8 O 0.2603(3) 0.58908(12) 0.46097(10) 0.0337(5) Uani 1 1 d . . .
O9 O 0.3528(3) 0.95406(15) 0.77722(11) 0.0383(5) Uani 1 1 d U . .
O10 O -0.0072(3) 0.92210(14) 0.73462(11) 0.0363(5) Uani 1 1 d U . .
O11 O 0.1995(9) 0.5248(5) 1.0250(4) 0.0387(12) Uani 0.291(2) 1 d PU A 1
H11A H 0.2172 0.5915 1.0437 0.058 Uiso 0.291(2) 1 d PR A 1
H11B H 0.0693 0.4966 1.0251 0.058 Uiso 0.291(2) 1 d PR A 1
O12 O 0.0623(11) 0.3568(6) 0.9506(4) 0.0565(14) Uani 0.291(2) 1 d PU A 1
H12B H 0.0762 0.4202 0.9770 0.085 Uiso 0.291(2) 1 d PR A 1
H12C H -0.0694 0.3266 0.9441 0.085 Uiso 0.291(2) 1 d PR A 1
O11' O 0.0500(11) 0.4540(6) 0.9873(5) 0.0279(13) Uani 0.209(2) 1 d PU . 2
H11H H 0.0847 0.4505 0.9370 0.034 Uiso 0.209(2) 1 d PR A 2
H11E H 0.0687 0.5195 1.0097 0.042 Uiso 0.209(2) 1 d PR A 2
O12' O 0.1664(14) 0.3074(8) 0.9363(6) 0.0481(16) Uani 0.209(2) 1 d PU A 2
H12D H 0.2545 0.2717 0.9638 0.058 Uiso 0.209(2) 1 d PR A 2
H12E H 0.0380 0.2736 0.9315 0.058 Uiso 0.209(2) 1 d PR A 2
Zn1 Zn 0.0000 1.0000 0.0000 0.02271(9) Uani 1 2 d S . .
Zn2 Zn 0.52004(4) 0.95418(2) 0.100549(15) 0.02196(7) Uani 1 1 d . . .
Zn3 Zn 0.05857(4) 0.96194(2) 0.186266(16) 0.02530(7) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.0331(10) 0.0267(10) 0.0299(10) 0.0039(9) 0.0057(9) 0.0086(9)
C2 0.0304(10) 0.0262(10) 0.0257(9) 0.0018(8) 0.0052(9) 0.0106(8)
C3 0.0283(9) 0.0253(9) 0.0259(9) 0.0020(8) 0.0076(8) 0.0116(8)
C4 0.0345(10) 0.0244(9) 0.0220(9) -0.0012(8) 0.0065(8) 0.0063(8)
C5 0.0342(10) 0.0248(9) 0.0257(9) -0.0004(8) 0.0006(8) 0.0109(8)
C6 0.0297(9) 0.0238(9) 0.0270(9) -0.0057(8) 0.0030(8) 0.0110(8)
C7 0.0332(10) 0.0288(10) 0.0287(10) -0.0021(9) 0.0086(9) 0.0076(8)
C8 0.0281(9) 0.0252(9) 0.0293(9) -0.0017(8) 0.0051(8) 0.0093(8)
C9 0.0236(9) 0.0328(10) 0.0390(10) -0.0075(9) 0.0065(9) 0.0101(8)
C10 0.0231(10) 0.0302(10) 0.0382(11) -0.0082(9) 0.0009(9) 0.0031(9)
C11 0.0212(9) 0.0229(9) 0.0260(9) -0.0004(8) 0.0058(8) 0.0045(8)
C12 0.0204(9) 0.0300(10) 0.0401(11) -0.0058(9) 0.0043(9) 0.0085(8)
C13 0.0204(9) 0.0325(10) 0.0374(11) -0.0092(9) 0.0022(9) 0.0054(8)
C14 0.0244(9) 0.0237(9) 0.0211(9) 0.0009(8) 0.0053(8) 0.0062(8)
C15 0.0340(10) 0.0272(9) 0.0197(9) 0.0027(8) 0.0057(8) 0.0096(8)
C16 0.0306(10) 0.0431(11) 0.0339(10) -0.0086(9) 0.0111(9) 0.0061(9)
C17 0.0301(11) 0.0461(12) 0.0329(11) -0.0102(10) 0.0062(9) -0.0001(10)
C18 0.0264(10) 0.0330(10) 0.0222(9) -0.0020(8) 0.0025(8) 0.0089(8)
C19 0.0265(10) 0.0440(12) 0.0332(11) -0.0072(10) 0.0080(9) 0.0030(9)
C20 0.0342(11) 0.0391(11) 0.0358(11) -0.0063(10) 0.0070(10) 0.0005(10)
C21 0.0279(10) 0.0345(11) 0.0228(9) 0.0014(9) 0.0070(8) 0.0081(9)
O1 0.0182(7) 0.0243(7) 0.0251(7) 0.0013(6) 0.0055(6) 0.0061(6)
O2 0.0136(6) 0.0310(7) 0.0280(7) 0.0008(6) 0.0071(6) 0.0110(6)
O3 0.0487(9) 0.0334(8) 0.0336(8) 0.0116(7) 0.0197(7) 0.0102(7)
O4 0.0486(9) 0.0508(9) 0.0444(9) 0.0227(7) 0.0209(8) 0.0309(7)
O5 0.0260(8) 0.0322(8) 0.0422(9) -0.0153(8) -0.0014(7) 0.0128(7)
O6 0.0221(7) 0.0253(8) 0.0345(8) -0.0071(7) 0.0072(7) 0.0047(6)
O7 0.0196(7) 0.0276(8) 0.0223(7) -0.0061(6) 0.0050(6) 0.0013(6)
O8 0.0553(10) 0.0226(8) 0.0267(8) 0.0017(6) 0.0150(7) 0.0095(7)
O9 0.0316(9) 0.0509(10) 0.0276(8) -0.0139(8) 0.0032(7) 0.0067(8)
O10 0.0298(8) 0.0459(9) 0.0323(8) -0.0096(8) 0.0049(7) 0.0151(7)
O11 0.032(2) 0.048(2) 0.044(2) 0.0257(19) 0.0207(19) 0.004(2)
O12 0.048(2) 0.069(2) 0.057(2) 0.024(2) 0.017(2) 0.004(2)
O11' 0.029(2) 0.042(2) 0.030(2) 0.027(2) 0.025(2) 0.023(2)
O12' 0.027(2) 0.060(3) 0.061(3) 0.016(2) 0.020(2) 0.000(2)
Zn1 0.02031(16) 0.02902(18) 0.01980(16) -0.00047(14) 0.00313(14) 0.01076(14)
Zn2 0.01566(11) 0.03008(13) 0.02088(12) 0.00115(10) 0.00430(10) 0.00654(10)
Zn3 0.02201(12) 0.03390(13) 0.02259(12) 0.00317(10) 0.00460(10) 0.01322(10)

_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 O3 1.245(3) . ?
C1 O4 1.258(3) . ?
C1 C2 1.507(3) . ?
C2 C3 1.386(3) . ?
C2 C7 1.402(4) . ?
C3 C4 1.372(3) . ?
C3 H3A 0.9300 . ?
C4 C5 1.375(4) . ?
C4 O8 1.391(3) . ?
C5 C6 1.370(4) . ?
C5 H5A 0.9300 . ?
C6 C7 1.369(3) . ?
C6 O5 1.392(3) . ?
C7 H7A 0.9300 . ?
C8 O5 1.362(3) . ?
C8 C9 1.374(3) . ?
C8 C13 1.385(4) . ?
C9 C10 1.381(3) . ?
C9 H9A 0.9300 . ?
C10 C11 1.387(3) . ?
C10 H10A 0.9300 . ?
C11 C12 1.382(3) . ?
C11 C14 1.481(3) . ?
C12 C13 1.379(3) . ?
C12 H12A 0.9300 . ?
C13 H13A 0.9300 . ?
C14 O6 1.245(3) . ?
C14 O7 1.274(2) . ?
C15 C16 1.360(3) . ?
C15 C20 1.365(4) . ?
C15 O8 1.383(3) . ?
C16 C17 1.372(4) . ?
C16 H16A 0.9300 . ?
C17 C18 1.387(4) . ?
C17 H17A 0.9300 . ?
C18 C19 1.383(3) . ?
C18 C21 1.491(3) . ?
C19 C20 1.376(4) . ?
C19 H19A 0.9300 . ?
C20 H20A 0.9300 . ?
C21 O9 1.245(3) . ?
C21 O10 1.259(3) . ?
O1 Zn3 1.9816(16) . ?
O1 Zn2 2.0022(16) . ?
O1 Zn1 2.0722(14) . ?
O1 H1A 0.8500 . ?
O2 Zn3 1.9768(14) . ?
O2 Zn2 2.0137(15) 1_455 ?
O2 Zn1 2.1805(16) . ?
O2 H2B 0.8500 . ?
O3 Zn2 2.0615(18) . ?
O4 Zn3 1.9059(19) . ?
O6 Zn1 2.0548(16) 1_645 ?
O7 Zn2 2.1279(14) 2_665 ?
O7 Zn2 2.4132(16) 1_545 ?
O9 Zn2 2.1016(16) 2_676 ?
O10 Zn3 1.9206(18) 2_576 ?
O11 H11A 0.8500 . ?
O11 H11B 0.8500 . ?
O11 H11E 0.8111 . ?
O12 H12B 0.8500 . ?
O12 H12C 0.8500 . ?
O12 H11H 1.2174 . ?
O12 H12E 1.0465 . ?
O11' O11' 1.449(15) 2_567 ?
O11' H11B 0.7392 . ?
O11' H12B 0.5016 . ?
O11' H11H 0.8500 . ?
O11' H11E 0.8500 . ?
O12' H12D 0.8500 . ?
O12' H12E 0.8500 . ?
Zn1 O6 2.0548(16) 2_665 ?
Zn1 O6 2.0548(16) 1_465 ?
Zn1 O1 2.0721(14) 2_575 ?
Zn1 O2 2.1805(16) 2_575 ?
Zn1 Zn3 2.9671(7) 2_575 ?
Zn1 Zn3 2.9671(7) . ?
Zn2 O2 2.0137(16) 1_655 ?
Zn2 O9 2.1016(16) 2_676 ?
Zn2 O7 2.1278(14) 2_665 ?
Zn2 O7 2.4132(16) 1_565 ?
Zn3 O10 1.9206(18) 2_576 ?

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
O3 C1 O4 126.4(2) . . ?
O3 C1 C2 117.7(2) . . ?
O4 C1 C2 115.9(2) . . ?
C3 C2 C7 120.3(2) . . ?
C3 C2 C1 120.0(2) . . ?
C7 C2 C1 119.7(2) . . ?
C4 C3 C2 119.1(2) . . ?
C4 C3 H3A 120.4 . . ?
C2 C3 H3A 120.4 . . ?
C3 C4 C5 121.5(2) . . ?
C3 C4 O8 120.6(2) . . ?
C5 C4 O8 117.8(2) . . ?
C6 C5 C4 118.7(2) . . ?
C6 C5 H5A 120.7 . . ?
C4 C5 H5A 120.7 . . ?
C7 C6 C5 122.2(2) . . ?
C7 C6 O5 118.4(2) . . ?
C5 C6 O5 119.2(2) . . ?
C6 C7 C2 118.2(2) . . ?
C6 C7 H7A 120.9 . . ?
C2 C7 H7A 120.9 . . ?
O5 C8 C9 124.3(2) . . ?
O5 C8 C13 115.58(19) . . ?
C9 C8 C13 120.1(2) . . ?
C8 C9 C10 119.7(2) . . ?
C8 C9 H9A 120.2 . . ?
C10 C9 H9A 120.2 . . ?
C9 C10 C11 121.0(2) . . ?
C9 C10 H10A 119.5 . . ?
C11 C10 H10A 119.5 . . ?
C12 C11 C10 118.5(2) . . ?
C12 C11 C14 119.8(2) . . ?
C10 C11 C14 121.69(18) . . ?
C13 C12 C11 121.0(2) . . ?
C13 C12 H12A 119.5 . . ?
C11 C12 H12A 119.5 . . ?
C12 C13 C8 119.7(2) . . ?
C12 C13 H13A 120.1 . . ?
C8 C13 H13A 120.1 . . ?
O6 C14 O7 124.2(2) . . ?
O6 C14 C11 117.81(18) . . ?
O7 C14 C11 118.0(2) . . ?
C16 C15 C20 120.6(2) . . ?
C16 C15 O8 121.5(2) . . ?
C20 C15 O8 117.8(2) . . ?
C15 C16 C17 120.2(2) . . ?
C15 C16 H16A 119.9 . . ?
C17 C16 H16A 119.9 . . ?
C16 C17 C18 120.4(2) . . ?
C16 C17 H17A 119.8 . . ?
C18 C17 H17A 119.8 . . ?
C19 C18 C17 118.4(2) . . ?
C19 C18 C21 120.7(2) . . ?
C17 C18 C21 120.9(2) . . ?
C20 C19 C18 120.6(2) . . ?
C20 C19 H19A 119.7 . . ?
C18 C19 H19A 119.7 . . ?
C15 C20 C19 119.8(2) . . ?
C15 C20 H20A 120.1 . . ?
C19 C20 H20A 120.1 . . ?
O9 C21 O10 125.3(2) . . ?
O9 C21 C18 117.5(2) . . ?
O10 C21 C18 117.18(19) . . ?
Zn3 O1 Zn2 118.13(8) . . ?
Zn3 O1 Zn1 94.07(6) . . ?
Zn2 O1 Zn1 120.45(7) . . ?
Zn3 O1 H1A 107.7 . . ?
Zn2 O1 H1A 107.7 . . ?
Zn1 O1 H1A 107.7 . . ?
Zn3 O2 Zn2 117.80(7) . 1_455 ?
Zn3 O2 Zn1 90.94(6) . . ?
Zn2 O2 Zn1 120.87(7) 1_455 . ?
Zn3 O2 H2B 113.1 . . ?
Zn2 O2 H2B 10.4 1_455 . ?
Zn1 O2 H2B 113.2 . . ?
C1 O3 Zn2 133.88(16) . . ?
C1 O4 Zn3 125.91(17) . . ?
C8 O5 C6 119.19(17) . . ?
C14 O6 Zn1 124.41(13) . 1_645 ?
C14 O7 Zn2 125.93(14) . 2_665 ?
C14 O7 Zn2 114.38(13) . 1_545 ?
Zn2 O7 Zn2 98.22(6) 2_665 1_545 ?
C15 O8 C4 116.57(17) . . ?
C21 O9 Zn2 144.20(17) . 2_676 ?
C21 O10 Zn3 121.69(14) . 2_576 ?
H11A O11 H11B 109.5 . . ?
H11A O11 H11E 94.5 . . ?
H11B O11 H11E 27.4 . . ?
H12B O12 H12C 109.5 . . ?
H12B O12 H11H 38.9 . . ?
H12C O12 H11H 114.5 . . ?
H12B O12 H12E 167.2 . . ?
H12C O12 H12E 65.9 . . ?
H11H O12 H12E 153.8 . . ?
O11' O11' H11B 43.7 2_567 . ?
O11' O11' H12B 173.6 2_567 . ?
H11B O11' H12B 141.4 . . ?
O11' O11' H11H 116.4 2_567 . ?
H11B O11' H11H 134.2 . . ?
H12B O11' H11H 63.5 . . ?
O11' O11' H11E 32.8 2_567 . ?
H11B O11' H11E 27.7 . . ?
H12B O11' H11E 153.5 . . ?
H11H O11' H11E 109.5 . . ?
H12D O12' H12E 108.2 . . ?
O6 Zn1 O6 180.00(8) 2_665 1_465 ?
O6 Zn1 O1 84.96(6) 2_665 2_575 ?
O6 Zn1 O1 95.04(6) 1_465 2_575 ?
O6 Zn1 O1 95.04(6) 2_665 . ?
O6 Zn1 O1 84.96(6) 1_465 . ?
O1 Zn1 O1 180.00(6) 2_575 . ?
O6 Zn1 O2 93.98(6) 2_665 2_575 ?
O6 Zn1 O2 86.02(6) 1_465 2_575 ?
O1 Zn1 O2 83.03(6) 2_575 2_575 ?
O1 Zn1 O2 96.97(6) . 2_575 ?
O6 Zn1 O2 86.02(6) 2_665 . ?
O6 Zn1 O2 93.98(6) 1_465 . ?
O1 Zn1 O2 96.97(6) 2_575 . ?
O1 Zn1 O2 83.03(6) . . ?
O2 Zn1 O2 180.0 2_575 . ?
O6 Zn1 Zn3 84.25(5) 2_665 2_575 ?
O6 Zn1 Zn3 95.75(5) 1_465 2_575 ?
O1 Zn1 Zn3 41.77(4) 2_575 2_575 ?
O1 Zn1 Zn3 138.23(4) . 2_575 ?
O2 Zn1 Zn3 41.77(4) 2_575 2_575 ?
O2 Zn1 Zn3 138.23(4) . 2_575 ?
O6 Zn1 Zn3 95.75(5) 2_665 . ?
O6 Zn1 Zn3 84.25(5) 1_465 . ?
O1 Zn1 Zn3 138.23(4) 2_575 . ?
O1 Zn1 Zn3 41.77(4) . . ?
O2 Zn1 Zn3 138.23(4) 2_575 . ?
O2 Zn1 Zn3 41.77(4) . . ?
Zn3 Zn1 Zn3 179.999(10) 2_575 . ?
O1 Zn2 O2 168.48(6) . 1_655 ?
O1 Zn2 O3 94.58(7) . . ?
O2 Zn2 O3 96.80(7) 1_655 . ?
O1 Zn2 O9 85.20(6) . 2_676 ?
O2 Zn2 O9 92.47(6) 1_655 2_676 ?
O3 Zn2 O9 92.89(7) . 2_676 ?
O1 Zn2 O7 93.97(6) . 2_665 ?
O2 Zn2 O7 86.44(6) 1_655 2_665 ?
O3 Zn2 O7 96.71(6) . 2_665 ?
O9 Zn2 O7 170.41(7) 2_676 2_665 ?
O1 Zn2 O7 78.77(6) . 1_565 ?
O2 Zn2 O7 89.91(6) 1_655 1_565 ?
O3 Zn2 O7 173.02(6) . 1_565 ?
O9 Zn2 O7 88.69(6) 2_676 1_565 ?
O7 Zn2 O7 81.78(6) 2_665 1_565 ?
O4 Zn3 O10 114.13(8) . 2_576 ?
O4 Zn3 O2 118.08(7) . . ?
O10 Zn3 O2 112.10(7) 2_576 . ?
O4 Zn3 O1 109.05(8) . . ?
O10 Zn3 O1 109.97(7) 2_576 . ?
O2 Zn3 O1 90.86(6) . . ?
O4 Zn3 Zn1 130.16(6) . . ?
O10 Zn3 Zn1 114.88(6) 2_576 . ?
O2 Zn3 Zn1 47.29(5) . . ?
O1 Zn3 Zn1 44.16(4) . . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.500 143 36 ' '
2 0.445 0.364 0.950 13 3 ' '
3 0.555 0.635 0.050 13 3 ' '
_platon_squeeze_details          
;
;
_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         0.982
_refine_diff_density_min         -0.818
_refine_diff_density_rms         0.116




data_2
_database_code_depnum_ccdc_archive 'CCDC 905768'
#TrackingRef '2.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C45 H38 O24 Zn5'
_chemical_formula_weight         1289.60

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           triclinic
_symmetry_space_group_name_H-M   'P -1 '
_symmetry_space_group_name_Hall  '-P 1 '

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

_cell_length_a                   6.3303(4)
_cell_length_b                   12.6819(8)
_cell_length_c                   15.6877(10)
_cell_angle_alpha                95.7110(10)
_cell_angle_beta                 99.7730(10)
_cell_angle_gamma                97.9730(10)
_cell_volume                     1219.33(13)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      0.994
_cell_measurement_theta_max      25.00

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.756
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             650
_exptl_absorpt_coefficient_mu    2.511
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.553
_exptl_absorpt_correction_T_max  0.605
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      296(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_reflns_number            6878
_diffrn_reflns_av_R_equivalents  0.0678
_diffrn_reflns_av_sigmaI/netI    0.0621
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.63
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4265
_reflns_number_gt                3631
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2000)'
_computing_cell_refinement       'SMART (Bruker, 2000)'
_computing_data_reduction        'SMART (Bruker, 2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.1098P)^2^+0.0200P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4265
_refine_ls_number_parameters     363
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0462
_refine_ls_wR_factor_ref         0.1540
_refine_ls_wR_factor_gt          0.1486
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.326
_refine_ls_shift/su_max          0.000
_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
C1 C 0.3298(11) 0.8032(5) 0.2201(4) 0.0293(14) Uani 1 1 d . . .
C2 C 0.4019(10) 0.7201(5) 0.2751(4) 0.0266(13) Uani 1 1 d . . .
C3 C 0.3004(10) 0.6965(5) 0.3443(4) 0.0254(13) Uani 1 1 d . . .
H3 H 0.1882 0.7321 0.3565 0.031 Uiso 1 1 calc R . .
C4 C 0.3670(10) 0.6198(5) 0.3948(4) 0.0252(13) Uani 1 1 d . . .
C5 C 0.5351(11) 0.5660(5) 0.3781(4) 0.0290(14) Uani 1 1 d . . .
H5 H 0.5791 0.5141 0.4120 0.035 Uiso 1 1 calc R . .
C6 C 0.6358(10) 0.5921(5) 0.3091(4) 0.0282(14) Uani 1 1 d . . .
C7 C 0.5715(10) 0.6677(5) 0.2573(4) 0.0293(14) Uani 1 1 d . . .
H7 H 0.6405 0.6835 0.2113 0.035 Uiso 1 1 calc R . .
C8 C 0.7939(10) 0.4560(5) 0.2383(4) 0.0257(13) Uani 1 1 d . . .
C9 C 0.9847(10) 0.4215(5) 0.2243(4) 0.0337(15) Uani 1 1 d . . .
H9 H 1.1180 0.4597 0.2531 0.040 Uiso 1 1 calc R . .
C10 C 0.9760(10) 0.3304(5) 0.1674(4) 0.0292(14) Uani 1 1 d . . .
H10 H 1.1044 0.3072 0.1583 0.035 Uiso 1 1 calc R . .
C11 C 0.7788(9) 0.2727(4) 0.1234(4) 0.0209(12) Uani 1 1 d . . .
C12 C 0.5893(10) 0.3082(5) 0.1374(4) 0.0308(15) Uani 1 1 d . . .
H12 H 0.4559 0.2703 0.1083 0.037 Uiso 1 1 calc R . .
C13 C 0.5970(10) 0.4002(5) 0.1947(4) 0.0346(16) Uani 1 1 d . . .
H13 H 0.4690 0.4240 0.2037 0.041 Uiso 1 1 calc R . .
C14 C 0.7749(9) 0.1730(4) 0.0636(4) 0.0206(12) Uani 1 1 d . . .
C15 C 0.2443(11) 0.6708(5) 0.5246(4) 0.0264(13) Uani 1 1 d . . .
C16 C 0.0497(11) 0.6687(6) 0.5526(4) 0.0386(16) Uani 1 1 d . . .
H16 H -0.0675 0.6157 0.5278 0.046 Uiso 1 1 calc R . .
C17 C 0.0299(11) 0.7459(6) 0.6181(4) 0.0375(16) Uani 1 1 d . . .
H17 H -0.1027 0.7460 0.6361 0.045 Uiso 1 1 calc R . .
C18 C 0.2052(10) 0.8230(5) 0.6571(4) 0.0249(13) Uani 1 1 d . . .
C19 C 0.4010(11) 0.8230(6) 0.6296(5) 0.0390(17) Uani 1 1 d . . .
H19 H 0.5202 0.8740 0.6561 0.047 Uiso 1 1 calc R . .
C20 C 0.4203(11) 0.7468(6) 0.5624(4) 0.0387(17) Uani 1 1 d . . .
H20 H 0.5515 0.7473 0.5432 0.046 Uiso 1 1 calc R . .
C21 C 0.1852(10) 0.9066(5) 0.7289(4) 0.0265(13) Uani 1 1 d . . .
C24 C 0.836(4) 0.0222(17) 0.5371(11) 0.208(12) Uani 1 1 d . . .
H24A H 0.8819 0.0340 0.5993 0.311 Uiso 1 1 calc R . .
H24B H 0.7183 -0.0369 0.5218 0.311 Uiso 1 1 calc R . .
H24C H 0.7879 0.0856 0.5172 0.311 Uiso 1 1 calc R . .
C25 C 1.0000 0.0000 0.5000 0.087(6) Uani 1 2 d S . .
O1 O 0.2503(6) 1.0196(3) 0.1078(2) 0.0214(9) Uani 1 1 d . . .
H1A H 0.2890 1.0865 0.1240 0.026 Uiso 1 1 d R . .
O2 O -0.1870(6) 0.9179(3) 0.0870(2) 0.0224(9) Uani 1 1 d . . .
H2A H -0.2999 0.9446 0.0939 0.027 Uiso 1 1 d R . .
O3 O 0.4201(8) 0.8184(4) 0.1558(3) 0.0373(11) Uani 1 1 d . . .
O4 O 0.1816(9) 0.8515(4) 0.2430(3) 0.0447(13) Uani 1 1 d . . .
O5 O 0.8191(7) 0.5462(4) 0.2974(3) 0.0358(11) Uani 1 1 d . . .
O6 O 0.9528(6) 0.1512(3) 0.0479(3) 0.0276(10) Uani 1 1 d . . .
O7 O 0.5911(6) 0.1152(3) 0.0325(3) 0.0240(9) Uani 1 1 d . . .
O8 O 0.2614(8) 0.5890(3) 0.4611(3) 0.0335(11) Uani 1 1 d . . .
O9 O 0.3540(7) 0.9548(4) 0.7769(3) 0.0393(12) Uani 1 1 d . . .
O10 O -0.0080(7) 0.9223(4) 0.7343(3) 0.0364(11) Uani 1 1 d . . .
O12 O 1.178(3) 0.0923(13) 0.5621(10) 0.506(13) Uani 1 1 d U . .
H12A H 1.1403 0.1533 0.5562 0.759 Uiso 1 1 d R . .
O11 O 0.200(3) 0.5248(13) 1.0250(10) 0.039(6) Uani 0.250(13) 1 d PR A 1
H11A H 0.2173 0.5915 1.0437 0.058 Uiso 0.250(13) 1 d PR A 1
H11B H 0.0693 0.4966 1.0251 0.058 Uiso 0.250(13) 1 d PR A 1
O13 O 0.062(4) 0.357(2) 0.9505(15) 0.057(8) Uani 0.250(13) 1 d P A 1
H13B H 0.0760 0.4202 0.9769 0.085 Uiso 0.250(13) 1 d PR A 1
H13C H -0.0696 0.3266 0.9440 0.085 Uiso 0.250(13) 1 d PR A 1
O11' O 0.050(3) 0.4541(15) 0.9873(11) 0.028(6) Uani 0.250(13) 1 d P . 2
H11H H 0.0848 0.4505 0.9371 0.034 Uiso 0.250(13) 1 d PR A 2
H11E H 0.0687 0.5196 1.0097 0.042 Uiso 0.250(13) 1 d PR A 2
O13' O 0.167(4) 0.307(2) 0.9365(15) 0.048(7) Uani 0.250(13) 1 d P A 2
H13D H 0.2547 0.2718 0.9640 0.058 Uiso 0.250(13) 1 d PR A 2
H13E H 0.0382 0.2737 0.9317 0.058 Uiso 0.250(13) 1 d PR A 2
Zn1 Zn 0.0000 1.0000 0.0000 0.0228(3) Uani 1 2 d S . .
Zn2 Zn 0.51997(10) 0.95383(6) 0.10046(4) 0.0217(3) Uani 1 1 d . . .
Zn3 Zn 0.05860(11) 0.96181(6) 0.18612(4) 0.0249(3) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.038(4) 0.029(3) 0.024(3) 0.007(3) 0.007(3) 0.012(3)
C2 0.034(3) 0.025(3) 0.023(3) 0.004(3) 0.005(3) 0.012(3)
C3 0.033(3) 0.024(3) 0.023(3) 0.001(2) 0.009(3) 0.013(3)
C4 0.039(4) 0.021(3) 0.016(3) -0.003(2) 0.005(3) 0.009(3)
C5 0.041(4) 0.024(3) 0.022(3) -0.001(3) 0.001(3) 0.016(3)
C6 0.030(3) 0.025(3) 0.029(3) -0.009(3) 0.002(3) 0.012(3)
C7 0.036(3) 0.029(3) 0.025(3) -0.003(3) 0.009(3) 0.011(3)
C8 0.033(3) 0.020(3) 0.025(3) -0.003(2) 0.007(3) 0.012(3)
C9 0.025(3) 0.030(3) 0.041(4) -0.015(3) 0.002(3) 0.006(3)
C10 0.022(3) 0.029(3) 0.036(3) -0.009(3) 0.008(3) 0.010(3)
C11 0.023(3) 0.019(3) 0.021(3) -0.003(2) 0.005(2) 0.007(2)
C12 0.023(3) 0.029(3) 0.037(4) -0.011(3) 0.005(3) 0.005(3)
C13 0.027(3) 0.035(4) 0.041(4) -0.011(3) 0.007(3) 0.015(3)
C14 0.028(3) 0.017(3) 0.017(3) -0.002(2) 0.004(2) 0.006(2)
C15 0.043(4) 0.023(3) 0.015(3) 0.001(2) 0.007(3) 0.012(3)
C16 0.038(4) 0.038(4) 0.034(4) -0.010(3) 0.007(3) -0.002(3)
C17 0.030(3) 0.048(4) 0.032(4) -0.013(3) 0.008(3) 0.008(3)
C18 0.032(3) 0.029(3) 0.015(3) -0.003(2) 0.006(2) 0.011(3)
C19 0.031(4) 0.045(4) 0.036(4) -0.017(3) 0.007(3) 0.001(3)
C20 0.031(3) 0.048(4) 0.036(4) -0.014(3) 0.016(3) 0.005(3)
C21 0.033(3) 0.033(3) 0.017(3) 0.000(3) 0.008(3) 0.012(3)
C24 0.36(4) 0.20(2) 0.111(15) 0.082(16) 0.053(19) 0.15(2)
C25 0.101(13) 0.083(11) 0.111(14) 0.055(10) 0.062(11) 0.050(10)
O1 0.021(2) 0.025(2) 0.020(2) 0.0006(16) 0.0042(16) 0.0089(16)
O2 0.022(2) 0.027(2) 0.019(2) -0.0011(17) 0.0055(16) 0.0086(17)
O3 0.055(3) 0.033(3) 0.033(2) 0.010(2) 0.022(2) 0.015(2)
O4 0.057(3) 0.055(3) 0.039(3) 0.026(2) 0.025(2) 0.037(3)
O5 0.031(2) 0.031(2) 0.041(3) -0.018(2) 0.000(2) 0.015(2)
O6 0.022(2) 0.026(2) 0.034(2) -0.0079(19) 0.0060(18) 0.0080(18)
O7 0.024(2) 0.025(2) 0.022(2) -0.0064(17) 0.0055(17) 0.0042(17)
O8 0.060(3) 0.022(2) 0.022(2) -0.0003(18) 0.018(2) 0.011(2)
O9 0.033(3) 0.055(3) 0.025(2) -0.017(2) 0.001(2) 0.009(2)
O10 0.031(2) 0.047(3) 0.031(2) -0.011(2) 0.006(2) 0.014(2)
O12 0.732(19) 0.267(15) 0.370(16) 0.182(12) -0.229(12) -0.131(12)
O11 0.032(12) 0.048(13) 0.044(12) 0.026(10) 0.021(9) 0.004(10)
O13 0.048(15) 0.069(19) 0.057(15) 0.024(13) 0.016(12) 0.004(14)
O11' 0.029(10) 0.042(13) 0.030(10) 0.027(9) 0.025(8) 0.023(9)
O13' 0.026(11) 0.061(15) 0.061(14) 0.016(12) 0.019(10) 0.000(11)
Zn1 0.0233(5) 0.0293(6) 0.0172(5) -0.0017(4) 0.0033(4) 0.0131(4)
Zn2 0.0186(4) 0.0302(4) 0.0177(4) -0.0001(3) 0.0046(3) 0.0089(3)
Zn3 0.0249(4) 0.0337(5) 0.0193(4) 0.0022(3) 0.0053(3) 0.0153(3)

_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 O3 1.260(8) . ?
C1 O4 1.270(7) . ?
C1 C2 1.498(8) . ?
C2 C3 1.388(8) . ?
C2 C7 1.391(8) . ?
C3 C4 1.380(8) . ?
C3 H3 0.9300 . ?
C4 O8 1.388(7) . ?
C4 C5 1.388(8) . ?
C5 C6 1.391(9) . ?
C5 H5 0.9300 . ?
C6 C7 1.377(9) . ?
C6 O5 1.399(7) . ?
C7 H7 0.9300 . ?
C8 O5 1.371(7) . ?
C8 C13 1.375(9) . ?
C8 C9 1.384(9) . ?
C9 C10 1.376(8) . ?
C9 H9 0.9300 . ?
C10 C11 1.387(8) . ?
C10 H10 0.9300 . ?
C11 C12 1.382(8) . ?
C11 C14 1.493(7) . ?
C12 C13 1.390(8) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 O6 1.254(7) . ?
C14 O7 1.276(7) . ?
C15 C20 1.373(9) . ?
C15 C16 1.374(10) . ?
C15 O8 1.394(7) . ?
C16 C17 1.381(9) . ?
C16 H16 0.9300 . ?
C17 C18 1.383(9) . ?
C17 H17 0.9300 . ?
C18 C19 1.380(9) . ?
C18 C21 1.502(8) . ?
C19 C20 1.391(9) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 O9 1.239(8) . ?
C21 O10 1.281(8) . ?
C24 C25 1.32(2) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C24 1.32(2) 2_756 ?
C25 O12 1.619(17) 2_756 ?
C25 O12 1.619(17) . ?
O1 Zn3 1.990(4) . ?
O1 Zn2 2.016(4) . ?
O1 Zn1 2.081(4) . ?
O1 H1A 0.8500 . ?
O2 Zn3 1.978(4) . ?
O2 Zn2 2.010(4) 1_455 ?
O2 Zn1 2.200(4) . ?
O2 H2A 0.8501 . ?
O3 Zn2 2.070(5) . ?
O4 Zn3 1.917(4) . ?
O6 Zn1 2.068(4) 1_645 ?
O7 Zn2 2.141(4) 2_665 ?
O7 Zn2 2.422(4) 1_545 ?
O9 Zn2 2.112(4) 2_676 ?
O10 Zn3 1.929(4) 2_576 ?
O12 H12A 0.8500 . ?
O11 H11A 0.8529 . ?
O11 H11B 0.8520 . ?
O11 H11E 0.8137 . ?
O13 H13B 0.8529 . ?
O13 H13C 0.8521 . ?
O13 H11H 1.2214 . ?
O13 H13E 1.0487 . ?
O11' O11' 1.45(3) 2_567 ?
O11' H11B 0.7412 . ?
O11' H13B 0.5034 . ?
O11' H11H 0.8527 . ?
O11' H11E 0.8530 . ?
O13' H13D 0.8539 . ?
O13' H13E 0.8520 . ?
Zn1 O6 2.068(4) 2_665 ?
Zn1 O6 2.068(4) 1_465 ?
Zn1 O1 2.081(4) 2_575 ?
Zn1 O2 2.200(4) 2_575 ?
Zn1 Zn3 2.9767(7) 2_575 ?
Zn2 O2 2.010(4) 1_655 ?
Zn2 O9 2.112(4) 2_676 ?
Zn2 O7 2.140(4) 2_665 ?
Zn2 O7 2.422(4) 1_565 ?
Zn3 O10 1.929(4) 2_576 ?

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
O3 C1 O4 126.2(6) . . ?
O3 C1 C2 117.4(5) . . ?
O4 C1 C2 116.4(5) . . ?
C3 C2 C7 120.2(6) . . ?
C3 C2 C1 119.8(5) . . ?
C7 C2 C1 120.0(6) . . ?
C4 C3 C2 119.7(5) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C3 C4 O8 121.5(5) . . ?
C3 C4 C5 121.2(6) . . ?
O8 C4 C5 117.2(5) . . ?
C4 C5 C6 118.0(6) . . ?
C4 C5 H5 121.0 . . ?
C6 C5 H5 121.0 . . ?
C7 C6 C5 122.0(6) . . ?
C7 C6 O5 119.6(6) . . ?
C5 C6 O5 118.2(6) . . ?
C6 C7 C2 118.9(6) . . ?
C6 C7 H7 120.5 . . ?
C2 C7 H7 120.5 . . ?
O5 C8 C13 124.6(5) . . ?
O5 C8 C9 115.3(5) . . ?
C13 C8 C9 120.1(5) . . ?
C10 C9 C8 119.6(6) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C9 C10 C11 121.1(5) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
C12 C11 C10 118.9(5) . . ?
C12 C11 C14 121.4(5) . . ?
C10 C11 C14 119.7(5) . . ?
C11 C12 C13 120.3(6) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C8 C13 C12 120.0(5) . . ?
C8 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
O6 C14 O7 124.5(5) . . ?
O6 C14 C11 117.7(5) . . ?
O7 C14 C11 117.8(5) . . ?
C20 C15 C16 120.8(6) . . ?
C20 C15 O8 121.2(6) . . ?
C16 C15 O8 117.9(6) . . ?
C15 C16 C17 119.4(6) . . ?
C15 C16 H16 120.3 . . ?
C17 C16 H16 120.3 . . ?
C16 C17 C18 120.7(6) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C19 C18 C17 119.4(6) . . ?
C19 C18 C21 119.7(6) . . ?
C17 C18 C21 120.9(6) . . ?
C18 C19 C20 120.1(6) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C15 C20 C19 119.6(6) . . ?
C15 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
O9 C21 O10 125.7(5) . . ?
O9 C21 C18 118.1(5) . . ?
O10 C21 C18 116.2(5) . . ?
C25 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C25 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C24 C25 C24 179.998(9) 2_756 . ?
C24 C25 O12 94.9(12) 2_756 2_756 ?
C24 C25 O12 85.1(12) . 2_756 ?
C24 C25 O12 85.1(12) 2_756 . ?
C24 C25 O12 94.9(12) . . ?
O12 C25 O12 179.998(2) 2_756 . ?
Zn3 O1 Zn2 117.51(19) . . ?
Zn3 O1 Zn1 93.96(16) . . ?
Zn2 O1 Zn1 120.22(18) . . ?
Zn3 O1 H1A 108.0 . . ?
Zn2 O1 H1A 108.0 . . ?
Zn1 O1 H1A 108.0 . . ?
Zn3 O2 Zn2 118.65(18) . 1_455 ?
Zn3 O2 Zn1 90.73(16) . . ?
Zn2 O2 Zn1 120.58(19) 1_455 . ?
Zn3 O2 H2A 113.5 . . ?
Zn2 O2 H2A 10.2 1_455 . ?
Zn1 O2 H2A 113.5 . . ?
C1 O3 Zn2 133.6(4) . . ?
C1 O4 Zn3 125.8(4) . . ?
C8 O5 C6 118.8(5) . . ?
C14 O6 Zn1 124.0(4) . 1_645 ?
C14 O7 Zn2 125.8(4) . 2_665 ?
C14 O7 Zn2 114.5(4) . 1_545 ?
Zn2 O7 Zn2 98.14(15) 2_665 1_545 ?
C4 O8 C15 116.3(5) . . ?
C21 O9 Zn2 143.9(4) . 2_676 ?
C21 O10 Zn3 121.0(4) . 2_576 ?
C25 O12 H12A 109.5 . . ?
H11A O11 H11B 109.4 . . ?
H11A O11 H11E 94.4 . . ?
H11B O11 H11E 27.4 . . ?
H13B O13 H13C 109.4 . . ?
H13B O13 H11H 38.8 . . ?
H13C O13 H11H 114.5 . . ?
H13B O13 H13E 167.0 . . ?
H13C O13 H13E 66.0 . . ?
H11H O13 H13E 154.1 . . ?
O11' O11' H11B 43.8 2_567 . ?
O11' O11' H13B 173.4 2_567 . ?
H11B O11' H13B 141.6 . . ?
O11' O11' H11H 116.4 2_567 . ?
H11B O11' H11H 134.2 . . ?
H13B O11' H11H 63.4 . . ?
O11' O11' H11E 32.8 2_567 . ?
H11B O11' H11E 27.7 . . ?
H13B O11' H11E 153.7 . . ?
H11H O11' H11E 109.5 . . ?
H13D O13' H13E 108.3 . . ?
O6 Zn1 O6 180.0(2) 2_665 1_465 ?
O6 Zn1 O1 95.40(15) 2_665 . ?
O6 Zn1 O1 84.60(15) 1_465 . ?
O6 Zn1 O1 84.60(15) 2_665 2_575 ?
O6 Zn1 O1 95.40(15) 1_465 2_575 ?
O1 Zn1 O1 180.00(16) . 2_575 ?
O6 Zn1 O2 86.11(16) 2_665 . ?
O6 Zn1 O2 93.89(16) 1_465 . ?
O1 Zn1 O2 83.02(15) . . ?
O1 Zn1 O2 96.98(15) 2_575 . ?
O6 Zn1 O2 93.89(16) 2_665 2_575 ?
O6 Zn1 O2 86.11(16) 1_465 2_575 ?
O1 Zn1 O2 96.98(15) . 2_575 ?
O1 Zn1 O2 83.02(15) 2_575 2_575 ?
O2 Zn1 O2 180.00(13) . 2_575 ?
O6 Zn1 Zn3 84.28(12) 2_665 2_575 ?
O6 Zn1 Zn3 95.72(12) 1_465 2_575 ?
O1 Zn1 Zn3 138.17(11) . 2_575 ?
O1 Zn1 Zn3 41.83(11) 2_575 2_575 ?
O2 Zn1 Zn3 138.37(10) . 2_575 ?
O2 Zn1 Zn3 41.63(10) 2_575 2_575 ?
O2 Zn2 O1 168.20(16) 1_655 . ?
O2 Zn2 O3 96.41(17) 1_655 . ?
O1 Zn2 O3 95.18(17) . . ?
O2 Zn2 O9 92.25(16) 1_655 2_676 ?
O1 Zn2 O9 84.92(16) . 2_676 ?
O3 Zn2 O9 92.8(2) . 2_676 ?
O2 Zn2 O7 86.88(15) 1_655 2_665 ?
O1 Zn2 O7 94.04(15) . 2_665 ?
O3 Zn2 O7 96.59(18) . 2_665 ?
O9 Zn2 O7 170.58(18) 2_676 2_665 ?
O2 Zn2 O7 90.28(15) 1_655 1_565 ?
O1 Zn2 O7 78.22(15) . 1_565 ?
O3 Zn2 O7 173.05(16) . 1_565 ?
O9 Zn2 O7 88.76(18) 2_676 1_565 ?
O7 Zn2 O7 81.87(15) 2_665 1_565 ?
O4 Zn3 O10 113.7(2) . 2_576 ?
O4 Zn3 O2 118.1(2) . . ?
O10 Zn3 O2 111.97(18) 2_576 . ?
O4 Zn3 O1 109.58(18) . . ?
O10 Zn3 O1 109.74(19) 2_576 . ?
O2 Zn3 O1 91.33(16) . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         2.363
_refine_diff_density_min         -0.686
_refine_diff_density_rms         0.133