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


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# 
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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 
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data_110707a
_database_code_depnum_ccdc_archive 'CCDC 844454'
#TrackingRef '110707A.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C88 H58 N8 O53 Zn12'
_chemical_formula_sum            'C88 H58 N8 O53 Zn12'
_chemical_formula_weight         2859.99

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'
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'I a -3 '
_symmetry_space_group_name_Hall  '-I 2b 2c 3 '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y+1/2, z'
'x, -y, -z+1/2'
'-x, y+1/2, -z+1/2'
'z, x, y'
'-z, -x+1/2, y'
'z, -x, -y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'y, -z, -x+1/2'
'-y, z+1/2, -x+1/2'
'-y, -z+1/2, x'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1, z+1/2'
'x+1/2, -y+1/2, -z+1'
'-x+1/2, y+1, -z+1'
'z+1/2, x+1/2, y+1/2'
'-z+1/2, -x+1, y+1/2'
'z+1/2, -x+1/2, -y+1'
'-z+1/2, x+1, -y+1'
'y+1/2, z+1/2, x+1/2'
'y+1/2, -z+1/2, -x+1'
'-y+1/2, z+1, -x+1'
'-y+1/2, -z+1, x+1/2'
'-x, -y, -z'
'x, y-1/2, -z'
'-x, y, z-1/2'
'x, -y-1/2, z-1/2'
'-z, -x, -y'
'z, x-1/2, -y'
'-z, x, y-1/2'
'z, -x-1/2, y-1/2'
'-y, -z, -x'
'-y, z, x-1/2'
'y, -z-1/2, x-1/2'
'y, z-1/2, -x'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y, -z+1/2'
'-x+1/2, y+1/2, z'
'x+1/2, -y, z'
'-z+1/2, -x+1/2, -y+1/2'
'z+1/2, x, -y+1/2'
'-z+1/2, x+1/2, y'
'z+1/2, -x, y'
'-y+1/2, -z+1/2, -x+1/2'
'-y+1/2, z+1/2, x'
'y+1/2, -z, x'
'y+1/2, z, -x+1/2'

_cell_length_a                   22.5597(12)
_cell_length_b                   22.5597(12)
_cell_length_c                   22.5597(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     11481.5(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    291(2)
_cell_measurement_reflns_used    1620
_cell_measurement_theta_min      1.81
_cell_measurement_theta_max      25.990

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5704.0
_exptl_absorpt_coefficient_mu    2.552
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.494
_exptl_absorpt_correction_T_max  0.570
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      291(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            29771
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_av_sigmaI/netI    0.0172
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.81
_diffrn_reflns_theta_max         25.99
_reflns_number_total             1876
_reflns_number_gt                1620
_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^)+(0.0366P)^2^+33.5399P] 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         1891
_refine_ls_number_parameters     129
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0351
_refine_ls_wR_factor_ref         0.0869
_refine_ls_wR_factor_gt          0.0843
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.062
_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 0.45275(16) 0.44923(16) 0.14182(16) 0.0439(8) Uani 1 1 d . . .
C2 C 0.43213(10) 0.42853(11) 0.20167(7) 0.0442(8) Uani 1 1 d G . .
C3 C 0.37228(9) 0.42174(11) 0.21465(9) 0.0487(9) Uani 1 1 d G . .
H3 H 0.3440 0.4276 0.1852 0.058 Uiso 1 1 calc R . .
C4 C 0.35468(8) 0.40620(12) 0.27161(10) 0.0510(9) Uani 1 1 d G . .
H4 H 0.3146 0.4017 0.2803 0.061 Uiso 1 1 calc R . .
C5 C 0.39692(10) 0.39745(12) 0.31560(8) 0.0530(10) Uani 1 1 d G . .
C6 C 0.45677(9) 0.40425(12) 0.30263(9) 0.0518(9) Uani 1 1 d G . .
H6 H 0.4850 0.3984 0.3321 0.062 Uiso 1 1 calc R . .
C7 C 0.47437(7) 0.41978(11) 0.24566(9) 0.0465(9) Uani 1 1 d G . .
H7 H 0.5144 0.4243 0.2370 0.056 Uiso 1 1 calc R . .
C8 C 0.3837(2) 0.3837(2) 0.3837(2) 0.0528(16) Uani 1 3 d S . .
H8 H 0.4088 0.4088 0.4088 0.063 Uiso 1 3 calc SR . .
N1 N 0.3346(2) 0.3203(2) 0.0577(2) 0.0487(11) Uani 0.666 1 d P . .
Zn1 Zn 0.512532(17) 0.427752(16) 0.046281(17) 0.03682(14) Uani 1 1 d . . .
O1 O 0.41571(12) 0.45311(12) 0.10193(12) 0.0510(6) Uani 1 1 d . . .
O2 O 0.50295(12) 0.46587(11) 0.13501(11) 0.0464(6) Uani 1 1 d . . .
O3 O 0.5000 0.5000 0.0000 0.0485(14) Uani 1 6 d S . .
O4 O 0.33374(16) 0.36393(16) 0.02639(17) 0.0488(9) Uani 0.66645 1 d P . .
O5 O 0.36260(18) 0.31889(16) 0.10271(16) 0.0458(9) Uani 0.6664 1 d P . .
O6 O 0.30519(18) 0.27615(18) 0.04564(17) 0.0521(10) Uani 0.668 1 d P . .
O1W O 0.2493(5) 0.2992(4) 0.2495(5) 0.051(2) Uani 0.25 1 d P . .
H1X H 0.2211 0.2962 0.2247 0.061 Uiso 0.25 1 d PR . .
H1Y H 0.2623 0.2623 0.2623 0.061 Uiso 0.75 3 d SPR . .

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 0.0411(19) 0.048(2) 0.0429(19) 0.0073(15) -0.0043(16) 0.0064(16)
C2 0.054(2) 0.0408(18) 0.0380(18) -0.0056(15) 0.0057(16) 0.0148(16)
C3 0.049(2) 0.055(2) 0.042(2) -0.0031(16) -0.0035(16) 0.0046(18)
C4 0.051(2) 0.052(2) 0.050(2) 0.0173(18) 0.0060(17) 0.0029(18)
C5 0.056(2) 0.053(2) 0.050(2) 0.0149(18) -0.0089(18) -0.0106(18)
C6 0.055(2) 0.054(2) 0.046(2) 0.0078(17) 0.0036(18) -0.0127(18)
C7 0.057(2) 0.051(2) 0.0315(16) -0.0074(15) -0.0093(16) -0.0200(17)
C8 0.0528(16) 0.0528(16) 0.0528(16) 0.012(2) 0.012(2) 0.012(2)
N1 0.065(3) 0.040(3) 0.041(3) 0.005(2) 0.008(2) -0.014(2)
Zn1 0.0381(2) 0.0348(2) 0.0376(2) -0.00133(16) 0.00896(16) -0.00781(16)
O1 0.0482(15) 0.0578(16) 0.0470(14) -0.0015(13) -0.0017(12) -0.0071(12)
O2 0.0519(15) 0.0432(13) 0.0442(13) -0.0017(11) 0.0086(11) -0.0078(12)
O3 0.0485(14) 0.0485(14) 0.0485(14) 0.0020(17) -0.0020(17) -0.0020(17)
O4 0.044(2) 0.044(2) 0.058(2) 0.0198(18) -0.0165(17) -0.0005(16)
O5 0.064(2) 0.0381(19) 0.0351(19) 0.0049(15) 0.0084(18) -0.0158(18)
O6 0.056(2) 0.056(2) 0.044(2) 0.0049(18) -0.0012(18) -0.005(2)
O1W 0.050(6) 0.055(6) 0.048(5) 0.012(5) -0.011(5) -0.016(5)

_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 O2 1.203(4) . ?
C1 O1 1.231(4) . ?
C1 C2 1.503(4) . ?
C1 Zn1 2.588(4) . ?
C2 C3 1.3900 . ?
C2 C7 1.3900 . ?
C3 C4 1.3900 . ?
C3 H3 0.9300 . ?
C4 C5 1.3900 . ?
C4 H4 0.9300 . ?
C5 C6 1.3900 . ?
C5 C8 1.595(3) . ?
C6 C7 1.3900 . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C5 1.595(4) 9 ?
C8 C5 1.595(4) 5 ?
C8 H8 0.9800 . ?
N1 O5 1.195(6) . ?
N1 O4 1.212(5) . ?
N1 O6 1.228(6) . ?
Zn1 O3 1.9562(4) . ?
Zn1 O2 2.017(2) 35_565 ?
Zn1 O1 2.035(3) 42 ?
Zn1 Zn1 2.1403(5) 35_565 ?
Zn1 Zn1 2.1404(5) 42 ?
Zn1 O2 2.189(2) . ?
O1 Zn1 2.035(3) 35_565 ?
O2 Zn1 2.017(2) 42 ?
O3 Zn1 1.9562(4) 42 ?
O3 Zn1 1.9562(4) 18_554 ?
O3 Zn1 1.9562(4) 35_565 ?
O3 Zn1 1.9562(4) 11_655 ?
O3 Zn1 1.9562(4) 25_665 ?
O1W O1W 1.553(16) 41 ?
O1W O1W 1.553(16) 45 ?
O1W O1W 1.589(17) 9 ?
O1W O1W 1.589(17) 5 ?
O1W H1X 0.8499 . ?
O1W H1Y 0.9291 . ?

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
O2 C1 O1 121.6(3) . . ?
O2 C1 C2 120.2(3) . . ?
O1 C1 C2 118.0(3) . . ?
O2 C1 Zn1 57.42(19) . . ?
O1 C1 Zn1 76.0(2) . . ?
C2 C1 Zn1 148.4(2) . . ?
C3 C2 C7 120.0 . . ?
C3 C2 C1 121.62(19) . . ?
C7 C2 C1 118.25(19) . . ?
C2 C3 C4 120.0 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C6 C5 C4 120.0 . . ?
C6 C5 C8 114.0(2) . . ?
C4 C5 C8 125.9(2) . . ?
C5 C6 C7 120.0 . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C6 C7 C2 120.0 . . ?
C6 C7 H7 120.0 . . ?
C2 C7 H7 120.0 . . ?
C5 C8 C5 109.3(3) . 9 ?
C5 C8 C5 109.3(3) . 5 ?
C5 C8 C5 109.3(3) 9 5 ?
C5 C8 H8 109.6 . . ?
C5 C8 H8 109.6 9 . ?
C5 C8 H8 109.6 5 . ?
O5 N1 O4 121.7(5) . . ?
O5 N1 O6 116.9(4) . . ?
O4 N1 O6 121.3(5) . . ?
O3 Zn1 O2 104.52(8) . 35_565 ?
O3 Zn1 O1 104.95(7) . 42 ?
O2 Zn1 O1 115.27(11) 35_565 42 ?
O3 Zn1 Zn1 56.835(4) . 35_565 ?
O2 Zn1 Zn1 63.47(7) 35_565 35_565 ?
O1 Zn1 Zn1 157.60(8) 42 35_565 ?
O3 Zn1 Zn1 56.834(4) . 42 ?
O2 Zn1 Zn1 161.01(7) 35_565 42 ?
O1 Zn1 Zn1 76.40(8) 42 42 ?
Zn1 Zn1 Zn1 99.82(2) 35_565 42 ?
O3 Zn1 O2 98.42(7) . . ?
O2 Zn1 O2 131.86(8) 35_565 . ?
O1 Zn1 O2 98.28(11) 42 . ?
Zn1 Zn1 O2 97.44(7) 35_565 . ?
Zn1 Zn1 O2 55.52(6) 42 . ?
O3 Zn1 C1 102.31(8) . . ?
O2 Zn1 C1 105.25(11) 35_565 . ?
O1 Zn1 C1 122.40(11) 42 . ?
Zn1 Zn1 C1 77.25(8) 35_565 . ?
Zn1 Zn1 C1 77.88(9) 42 . ?
O2 Zn1 C1 27.58(10) . . ?
C1 O1 Zn1 129.4(3) . 35_565 ?
C1 O2 Zn1 135.1(2) . 42 ?
C1 O2 Zn1 95.0(2) . . ?
Zn1 O2 Zn1 61.01(7) 42 . ?
Zn1 O3 Zn1 66.334(9) . 42 ?
Zn1 O3 Zn1 113.666(9) . 18_554 ?
Zn1 O3 Zn1 180.00(2) 42 18_554 ?
Zn1 O3 Zn1 66.332(9) . 35_565 ?
Zn1 O3 Zn1 113.666(9) 42 35_565 ?
Zn1 O3 Zn1 66.334(9) 18_554 35_565 ?
Zn1 O3 Zn1 113.668(9) . 11_655 ?
Zn1 O3 Zn1 66.334(9) 42 11_655 ?
Zn1 O3 Zn1 113.666(9) 18_554 11_655 ?
Zn1 O3 Zn1 180.00(3) 35_565 11_655 ?
Zn1 O3 Zn1 180.0 . 25_665 ?
Zn1 O3 Zn1 113.666(9) 42 25_665 ?
Zn1 O3 Zn1 66.334(9) 18_554 25_665 ?
Zn1 O3 Zn1 113.666(9) 35_565 25_665 ?
Zn1 O3 Zn1 66.334(9) 11_655 25_665 ?
O1W O1W O1W 61.5(8) 41 45 ?
O1W O1W O1W 59.2(4) 41 9 ?
O1W O1W O1W 89.996(2) 45 9 ?
O1W O1W O1W 89.996(2) 41 5 ?
O1W O1W O1W 59.2(4) 45 5 ?
O1W O1W O1W 59.997(1) 9 5 ?
O1W O1W H1X 59.3 41 . ?
O1W O1W H1X 55.0 45 . ?
O1W O1W H1X 118.2 9 . ?
O1W O1W H1X 114.2 5 . ?
O1W O1W H1Y 65.2 41 . ?
O1W O1W H1Y 65.2 45 . ?
O1W O1W H1Y 31.2 9 . ?
O1W O1W H1Y 31.2 5 . ?
H1X O1W H1Y 111.6 . . ?

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
O2 C1 C2 C3 165.3(3) . . . . ?
O1 C1 C2 C3 -8.8(4) . . . . ?
Zn1 C1 C2 C3 -118.7(4) . . . . ?
O2 C1 C2 C7 -10.6(4) . . . . ?
O1 C1 C2 C7 175.3(3) . . . . ?
Zn1 C1 C2 C7 65.4(5) . . . . ?
C7 C2 C3 C4 0.0 . . . . ?
C1 C2 C3 C4 -175.8(3) . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C3 C4 C5 C8 175.8(3) . . . . ?
C4 C5 C6 C7 0.0 . . . . ?
C8 C5 C6 C7 -176.3(3) . . . . ?
C5 C6 C7 C2 0.0 . . . . ?
C3 C2 C7 C6 0.0 . . . . ?
C1 C2 C7 C6 176.0(3) . . . . ?
C6 C5 C8 C5 -78.1(5) . . . 9 ?
C4 C5 C8 C5 105.9(2) . . . 9 ?
C6 C5 C8 C5 162.2(3) . . . 5 ?
C4 C5 C8 C5 -13.8(6) . . . 5 ?
O2 C1 Zn1 O3 -84.6(2) . . . . ?
O1 C1 Zn1 O3 58.5(2) . . . . ?
C2 C1 Zn1 O3 179.6(4) . . . . ?
O2 C1 Zn1 O2 166.4(2) . . . 35_565 ?
O1 C1 Zn1 O2 -50.5(2) . . . 35_565 ?
C2 C1 Zn1 O2 70.6(5) . . . 35_565 ?
O2 C1 Zn1 O1 32.2(3) . . . 42 ?
O1 C1 Zn1 O1 175.3(2) . . . 42 ?
C2 C1 Zn1 O1 -63.6(5) . . . 42 ?
O2 C1 Zn1 Zn1 -136.0(2) . . . 35_565 ?
O1 C1 Zn1 Zn1 7.03(19) . . . 35_565 ?
C2 C1 Zn1 Zn1 128.1(5) . . . 35_565 ?
O2 C1 Zn1 Zn1 -32.9(2) . . . 42 ?
O1 C1 Zn1 Zn1 110.2(2) . . . 42 ?
C2 C1 Zn1 Zn1 -128.7(4) . . . 42 ?
O1 C1 Zn1 O2 143.1(4) . . . . ?
C2 C1 Zn1 O2 -95.8(5) . . . . ?
O2 C1 O1 Zn1 27.1(6) . . . 35_565 ?
C2 C1 O1 Zn1 -158.8(2) . . . 35_565 ?
Zn1 C1 O1 Zn1 -9.3(3) . . . 35_565 ?
O1 C1 O2 Zn1 9.8(6) . . . 42 ?
C2 C1 O2 Zn1 -164.1(2) . . . 42 ?
Zn1 C1 O2 Zn1 53.0(3) . . . 42 ?
O1 C1 O2 Zn1 -43.2(4) . . . . ?
C2 C1 O2 Zn1 142.9(3) . . . . ?
O3 Zn1 O2 C1 100.5(2) . . . . ?
O2 Zn1 O2 C1 -17.8(3) 35_565 . . . ?
O1 Zn1 O2 C1 -152.9(2) 42 . . . ?
Zn1 Zn1 O2 C1 43.1(2) 35_565 . . . ?
Zn1 Zn1 O2 C1 139.9(2) 42 . . . ?
O3 Zn1 O2 Zn1 -39.41(6) . . . 42 ?
O2 Zn1 O2 Zn1 -157.64(9) 35_565 . . 42 ?
O1 Zn1 O2 Zn1 67.16(9) 42 . . 42 ?
Zn1 Zn1 O2 Zn1 -96.84(5) 35_565 . . 42 ?
C1 Zn1 O2 Zn1 -139.9(2) . . . 42 ?
O2 Zn1 O3 Zn1 176.02(8) 35_565 . . 42 ?
O1 Zn1 O3 Zn1 -62.27(8) 42 . . 42 ?
Zn1 Zn1 O3 Zn1 132.11(3) 35_565 . . 42 ?
O2 Zn1 O3 Zn1 38.70(7) . . . 42 ?
C1 Zn1 O3 Zn1 66.47(9) . . . 42 ?
O2 Zn1 O3 Zn1 -3.98(8) 35_565 . . 18_554 ?
O1 Zn1 O3 Zn1 117.73(8) 42 . . 18_554 ?
Zn1 Zn1 O3 Zn1 -47.89(3) 35_565 . . 18_554 ?
Zn1 Zn1 O3 Zn1 180.0 42 . . 18_554 ?
O2 Zn1 O3 Zn1 -141.30(7) . . . 18_554 ?
C1 Zn1 O3 Zn1 -113.53(9) . . . 18_554 ?
O2 Zn1 O3 Zn1 43.90(7) 35_565 . . 35_565 ?
O1 Zn1 O3 Zn1 165.61(8) 42 . . 35_565 ?
Zn1 Zn1 O3 Zn1 -132.11(3) 42 . . 35_565 ?
O2 Zn1 O3 Zn1 -93.42(7) . . . 35_565 ?
C1 Zn1 O3 Zn1 -65.64(9) . . . 35_565 ?
O2 Zn1 O3 Zn1 -136.10(7) 35_565 . . 11_655 ?
O1 Zn1 O3 Zn1 -14.39(8) 42 . . 11_655 ?
Zn1 Zn1 O3 Zn1 180.0 35_565 . . 11_655 ?
Zn1 Zn1 O3 Zn1 47.89(3) 42 . . 11_655 ?
O2 Zn1 O3 Zn1 86.58(7) . . . 11_655 ?
C1 Zn1 O3 Zn1 114.36(9) . . . 11_655 ?
O2 Zn1 O3 Zn1 93.5(5) 35_565 . . 25_665 ?
O1 Zn1 O3 Zn1 -144.8(5) 42 . . 25_665 ?
Zn1 Zn1 O3 Zn1 49.6(5) 35_565 . . 25_665 ?
Zn1 Zn1 O3 Zn1 -82.6(5) 42 . . 25_665 ?
O2 Zn1 O3 Zn1 -43.9(5) . . . 25_665 ?
C1 Zn1 O3 Zn1 -16.1(5) . . . 25_665 ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.99
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.695
_refine_diff_density_min         -0.715
_refine_diff_density_rms         0.058


data_aaa
_database_code_depnum_ccdc_archive 'CCDC 844455'
#TrackingRef '2110310F.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C88 H58 N8 O53 Zn12'
_chemical_formula_sum            'C88 H58 N8 O53 Zn12'
_chemical_formula_weight         2860.35

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           cubic
_symmetry_space_group_name_H-M   'I a -3 '
_symmetry_space_group_name_Hall  '-I 2b 2c 3 '
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z, x+1/2'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-x+1/2, y+1, -z+1'
'x+1, -y+1, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'z+1, -x+1, -y+1/2'
'-z+1, -x+1/2, y+1'
'-z+1/2, x+1, -y+1'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, z+1, -x+1'
'y+1, -z+1, -x+1/2'
'-y+1, -z+1/2, x+1'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
'-z, -x, -y'
'-z-1/2, x-1/2, y'
'z-1/2, x, -y-1/2'
'z, -x-1/2, y-1/2'
'-y, -z, -x'
'y, -z-1/2, x-1/2'
'-y-1/2, z-1/2, x'
'y-1/2, z, -x-1/2'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'x+1/2, -y, z'
'-x, y, z+1/2'
'-z+1/2, -x+1/2, -y+1/2'
'-z, x, y+1/2'
'z, x+1/2, -y'
'z+1/2, -x, y'
'-y+1/2, -z+1/2, -x+1/2'
'y+1/2, -z, x'
'-y, z, x+1/2'
'y, z+1/2, -x'

_cell_length_a                   22.5150(9)
_cell_length_b                   22.5150(9)
_cell_length_c                   22.5150(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     11413.4(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    291(2)
_cell_measurement_reflns_used    1479
_cell_measurement_theta_min      17.468
_cell_measurement_theta_max      2.215

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.28
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.665
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5704.0
_exptl_absorpt_coefficient_mu    2.567
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.487
_exptl_absorpt_correction_T_max  0.492
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      291(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            30157
_diffrn_reflns_av_R_equivalents  0.0844
_diffrn_reflns_av_sigmaI/netI    0.0382
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.81
_diffrn_reflns_theta_max         25.97
_reflns_number_total             1873
_reflns_number_gt                1479
_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, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_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^)+(0.0700P)^2^+1.9900P] 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         1857
_refine_ls_number_parameters     137
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0398
_refine_ls_wR_factor_ref         0.1123
_refine_ls_wR_factor_gt          0.1065
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_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 0.67495(19) 0.31792(16) 0.04867(16) 0.0383(8) Uani 1 1 d . . .
C2 C 0.66724(17) 0.37896(16) 0.03356(17) 0.0392(8) Uani 1 1 d . . .
H2 H 0.6708 0.4080 0.0628 0.047 Uiso 1 1 calc R . .
C3 C 0.65461(18) 0.39520(17) -0.02407(18) 0.0409(9) Uani 1 1 d . . .
H3 H 0.6506 0.4351 -0.0338 0.049 Uiso 1 1 calc R . .
C4 C 0.64794(18) 0.35266(16) -0.06698(17) 0.0386(8) Uani 1 1 d . . .
C5 C 0.65417(17) 0.29338(16) -0.05313(17) 0.0378(8) Uani 1 1 d . . .
H5 H 0.6491 0.2646 -0.0823 0.045 Uiso 1 1 calc R . .
C6 C 0.66802(17) 0.27697(17) 0.00457(17) 0.0373(8) Uani 1 1 d . . .
H6 H 0.6727 0.2369 0.0135 0.045 Uiso 1 1 calc R . .
C7 C 0.6957(2) 0.29860(18) 0.10903(18) 0.0446(10) Uani 1 1 d . . .
C8 C 0.63546(17) 0.36454(17) -0.13546(17) 0.0305(13) Uani 1 3 d S . .
H8 H 0.6606 0.3394 -0.1606 0.037 Uiso 1 3 calc SR . .
N1 N 0.5770(2) 0.1325(2) 0.0370(2) 0.0431(12) Uani 0.6667 1 d P . .
O1 O 0.7500 0.2500 0.2500 0.0362(13) Uani 1 6 d S . .
O2 O 0.70520(12) 0.24760(12) 0.11500(12) 0.0400(6) Uani 1 1 d . . .
O3 O 0.69876(11) 0.33515(13) 0.15002(11) 0.0402(6) Uani 1 1 d . . .
O4 O 0.62619(18) 0.12291(19) 0.05730(18) 0.0416(9) Uani 0.66667 1 d P . .
O5 O 0.55875(17) 0.18153(19) 0.02925(17) 0.0388(9) Uani 0.66667 1 d P . .
O6 O 0.54448(18) 0.0915(2) 0.02159(18) 0.0470(11) Uani 0.66667 1 d P . .
O1W O 0.0000 0.2500 0.3599(4) 0.0417(17) Uani 0.50 2 d SP . .
H1X H 0.0341 0.2535 0.3441 0.050 Uiso 0.25 1 d PR . .
H1Y H -0.0266 0.2588 0.3345 0.050 Uiso 0.25 1 d PR . .
Zn1 Zn 0.677408(19) 0.237394(19) 0.20381(2) 0.03740(19) 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 0.056(2) 0.0276(17) 0.0314(19) 0.0039(14) 0.0010(16) 0.0057(17)
C2 0.045(2) 0.0294(18) 0.043(2) -0.0150(15) 0.0034(16) 0.0015(16)
C3 0.052(2) 0.0324(19) 0.039(2) 0.0073(15) 0.0025(16) 0.0021(16)
C4 0.049(2) 0.0337(19) 0.0332(19) 0.0055(15) -0.0091(16) 0.0066(16)
C5 0.046(2) 0.0300(17) 0.0372(19) -0.0111(14) -0.0058(16) -0.0078(16)
C6 0.044(2) 0.0316(18) 0.0364(19) 0.0069(15) -0.0036(16) 0.0079(15)
C7 0.069(3) 0.032(2) 0.032(2) -0.0040(16) 0.0032(18) -0.0019(18)
C8 0.0305(13) 0.0305(13) 0.0305(13) 0.0070(14) -0.0070(14) -0.0070(14)
N1 0.029(2) 0.055(3) 0.045(3) -0.001(2) 0.019(2) 0.003(2)
O1 0.0362(13) 0.0362(13) 0.0362(13) 0.0022(14) 0.0022(14) -0.0022(14)
O2 0.0429(15) 0.0392(15) 0.0379(14) 0.0033(11) 0.0035(12) -0.0044(11)
O3 0.0312(13) 0.0546(16) 0.0350(14) -0.0153(12) -0.0142(10) 0.0078(11)
O4 0.034(2) 0.047(2) 0.043(2) 0.0045(18) -0.0029(17) 0.0032(18)
O5 0.0280(17) 0.052(2) 0.036(2) 0.0056(18) -0.0076(15) 0.0114(17)
O6 0.038(2) 0.065(3) 0.038(2) 0.002(2) 0.0076(17) 0.005(2)
O1W 0.031(4) 0.042(4) 0.053(5) 0.000 0.000 -0.002(3)
Zn1 0.0374(3) 0.0376(3) 0.0372(3) 0.00325(17) 0.00318(18) -0.00297(18)

_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 C6 1.364(6) . ?
C1 C2 1.426(5) . ?
C1 C7 1.502(5) . ?
C2 C3 1.378(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.369(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.378(5) . ?
C4 C8 1.590(4) . ?
C5 C6 1.386(5) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 O2 1.176(5) . ?
C7 O3 1.238(5) . ?
C7 Zn1 2.573(4) . ?
C8 C4 1.590(4) 10_655 ?
C8 C4 1.590(4) 7_564 ?
C8 H8 0.9800 . ?
N1 O5 1.192(7) . ?
N1 O4 1.218(7) . ?
N1 O6 1.228(7) . ?
O1 Zn1 1.9578(4) 44_565 ?
O1 Zn1 1.9579(4) . ?
O1 Zn1 1.9579(4) 11_556 ?
O1 Zn1 1.9579(4) 37_655 ?
O1 Zn1 1.9579(4) 47_654 ?
O1 Zn1 1.9580(4) 8_645 ?
O2 Zn1 2.108(3) . ?
O2 Zn1 2.149(3) 47_654 ?
O3 Zn1 1.991(3) 44_565 ?
O1W H1X 0.8500 . ?
O1W H1Y 0.8500 . ?
Zn1 O3 1.991(3) 47_654 ?
Zn1 Zn1 2.1458(6) 44_565 ?
Zn1 Zn1 2.1459(6) 47_654 ?
Zn1 O2 2.149(3) 44_565 ?

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
C6 C1 C2 117.6(3) . . ?
C6 C1 C7 119.9(3) . . ?
C2 C1 C7 122.2(3) . . ?
C3 C2 C1 120.4(3) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C4 C3 C2 120.1(3) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 120.5(3) . . ?
C3 C4 C8 125.9(3) . . ?
C5 C4 C8 113.6(3) . . ?
C4 C5 C6 119.5(3) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C1 C6 C5 121.9(3) . . ?
C1 C6 H6 119.1 . . ?
C5 C6 H6 119.1 . . ?
O2 C7 O3 123.6(4) . . ?
O2 C7 C1 116.3(3) . . ?
O3 C7 C1 119.9(4) . . ?
O2 C7 Zn1 53.9(2) . . ?
O3 C7 Zn1 75.3(2) . . ?
C1 C7 Zn1 148.9(3) . . ?
C4 C8 C4 107.8(3) 10_655 7_564 ?
C4 C8 C4 107.7(3) 10_655 . ?
C4 C8 C4 107.7(3) 7_564 . ?
C4 C8 H8 111.1 10_655 . ?
C4 C8 H8 111.1 7_564 . ?
C4 C8 H8 111.1 . . ?
O5 N1 O4 122.1(5) . . ?
O5 N1 O6 116.8(5) . . ?
O4 N1 O6 121.0(5) . . ?
Zn1 O1 Zn1 66.461(10) 44_565 . ?
Zn1 O1 Zn1 66.462(10) 44_565 11_556 ?
Zn1 O1 Zn1 113.541(10) . 11_556 ?
Zn1 O1 Zn1 113.543(10) 44_565 37_655 ?
Zn1 O1 Zn1 180.0 . 37_655 ?
Zn1 O1 Zn1 66.461(10) 11_556 37_655 ?
Zn1 O1 Zn1 113.542(10) 44_565 47_654 ?
Zn1 O1 Zn1 66.460(10) . 47_654 ?
Zn1 O1 Zn1 180.0 11_556 47_654 ?
Zn1 O1 Zn1 113.539(10) 37_655 47_654 ?
Zn1 O1 Zn1 180.0 44_565 8_645 ?
Zn1 O1 Zn1 113.537(10) . 8_645 ?
Zn1 O1 Zn1 113.538(10) 11_556 8_645 ?
Zn1 O1 Zn1 66.459(10) 37_655 8_645 ?
Zn1 O1 Zn1 66.458(10) 47_654 8_645 ?
C7 O2 Zn1 99.3(3) . . ?
C7 O2 Zn1 129.2(3) . 47_654 ?
Zn1 O2 Zn1 60.54(7) . 47_654 ?
C7 O3 Zn1 130.2(3) . 44_565 ?
H1X O1W H1Y 109.5 . . ?
O1 Zn1 O3 106.99(8) . 47_654 ?
O1 Zn1 O2 103.90(7) . . ?
O3 Zn1 O2 95.49(11) 47_654 . ?
O1 Zn1 Zn1 56.769(5) . 44_565 ?
O3 Zn1 Zn1 160.54(8) 47_654 44_565 ?
O2 Zn1 Zn1 98.90(8) . 44_565 ?
O1 Zn1 Zn1 56.772(5) . 47_654 ?
O3 Zn1 Zn1 76.28(9) 47_654 47_654 ?
O2 Zn1 Zn1 60.67(8) . 47_654 ?
Zn1 Zn1 Zn1 99.50(3) 44_565 47_654 ?
O1 Zn1 O2 102.42(8) . 44_565 ?
O3 Zn1 O2 121.86(11) 47_654 44_565 ?
O2 Zn1 O2 124.32(9) . 44_565 ?
Zn1 Zn1 O2 58.79(7) 44_565 44_565 ?
Zn1 Zn1 O2 157.47(8) 47_654 44_565 ?
O1 Zn1 C7 103.25(10) . . ?
O3 Zn1 C7 120.30(12) 47_654 . ?
O2 Zn1 C7 26.80(12) . . ?
Zn1 Zn1 C7 76.65(9) 44_565 . ?
Zn1 Zn1 C7 79.39(10) 47_654 . ?
O2 Zn1 C7 99.38(12) 44_565 . ?

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
C6 C1 C2 C3 -1.5(6) . . . . ?
C7 C1 C2 C3 172.7(4) . . . . ?
C1 C2 C3 C4 1.6(6) . . . . ?
C2 C3 C4 C5 -0.4(6) . . . . ?
C2 C3 C4 C8 -177.9(4) . . . . ?
C3 C4 C5 C6 -0.8(6) . . . . ?
C8 C4 C5 C6 176.9(4) . . . . ?
C2 C1 C6 C5 0.2(6) . . . . ?
C7 C1 C6 C5 -174.1(4) . . . . ?
C4 C5 C6 C1 0.9(6) . . . . ?
C6 C1 C7 O2 0.1(6) . . . . ?
C2 C1 C7 O2 -173.9(4) . . . . ?
C6 C1 C7 O3 -175.9(4) . . . . ?
C2 C1 C7 O3 10.1(7) . . . . ?
C6 C1 C7 Zn1 -63.0(7) . . . . ?
C2 C1 C7 Zn1 123.0(5) . . . . ?
C3 C4 C8 C4 13.3(6) . . . 10_655 ?
C5 C4 C8 C4 -164.3(3) . . . 10_655 ?
C3 C4 C8 C4 -102.7(3) . . . 7_564 ?
C5 C4 C8 C4 79.7(6) . . . 7_564 ?
O3 C7 O2 Zn1 30.6(5) . . . . ?
C1 C7 O2 Zn1 -145.2(3) . . . . ?
O3 C7 O2 Zn1 -28.7(6) . . . 47_654 ?
C1 C7 O2 Zn1 155.5(3) . . . 47_654 ?
Zn1 C7 O2 Zn1 -59.3(2) . . . 47_654 ?
O2 C7 O3 Zn1 -13.2(7) . . . 44_565 ?
C1 C7 O3 Zn1 162.5(3) . . . 44_565 ?
Zn1 C7 O3 Zn1 12.0(3) . . . 44_565 ?
Zn1 O1 Zn1 O3 -168.09(9) 44_565 . . 47_654 ?
Zn1 O1 Zn1 O3 -119.77(8) 11_556 . . 47_654 ?
Zn1 O1 Zn1 O3 -8(3) 37_655 . . 47_654 ?
Zn1 O1 Zn1 O3 60.23(8) 47_654 . . 47_654 ?
Zn1 O1 Zn1 O3 11.91(9) 8_645 . . 47_654 ?
Zn1 O1 Zn1 O2 91.62(8) 44_565 . . . ?
Zn1 O1 Zn1 O2 139.94(8) 11_556 . . . ?
Zn1 O1 Zn1 O2 -108(3) 37_655 . . . ?
Zn1 O1 Zn1 O2 -40.06(8) 47_654 . . . ?
Zn1 O1 Zn1 O2 -88.38(8) 8_645 . . . ?
Zn1 O1 Zn1 Zn1 48.32(3) 11_556 . . 44_565 ?
Zn1 O1 Zn1 Zn1 161(3) 37_655 . . 44_565 ?
Zn1 O1 Zn1 Zn1 -131.68(3) 47_654 . . 44_565 ?
Zn1 O1 Zn1 Zn1 180.0 8_645 . . 44_565 ?
Zn1 O1 Zn1 Zn1 131.68(3) 44_565 . . 47_654 ?
Zn1 O1 Zn1 Zn1 180.0 11_556 . . 47_654 ?
Zn1 O1 Zn1 Zn1 -68(3) 37_655 . . 47_654 ?
Zn1 O1 Zn1 Zn1 -48.32(3) 8_645 . . 47_654 ?
Zn1 O1 Zn1 O2 -38.86(7) 44_565 . . 44_565 ?
Zn1 O1 Zn1 O2 9.46(8) 11_556 . . 44_565 ?
Zn1 O1 Zn1 O2 122(3) 37_655 . . 44_565 ?
Zn1 O1 Zn1 O2 -170.55(8) 47_654 . . 44_565 ?
Zn1 O1 Zn1 O2 141.13(7) 8_645 . . 44_565 ?
Zn1 O1 Zn1 C7 64.04(10) 44_565 . . . ?
Zn1 O1 Zn1 C7 112.36(10) 11_556 . . . ?
Zn1 O1 Zn1 C7 -135(3) 37_655 . . . ?
Zn1 O1 Zn1 C7 -67.64(10) 47_654 . . . ?
Zn1 O1 Zn1 C7 -115.96(10) 8_645 . . . ?
C7 O2 Zn1 O1 -91.9(3) . . . . ?
Zn1 O2 Zn1 O1 38.14(6) 47_654 . . . ?
C7 O2 Zn1 O3 159.0(3) . . . 47_654 ?
Zn1 O2 Zn1 O3 -70.90(10) 47_654 . . 47_654 ?
C7 O2 Zn1 Zn1 -34.1(3) . . . 44_565 ?
Zn1 O2 Zn1 Zn1 95.95(5) 47_654 . . 44_565 ?
C7 O2 Zn1 Zn1 -130.1(3) . . . 47_654 ?
C7 O2 Zn1 O2 24.0(3) . . . 44_565 ?
Zn1 O2 Zn1 O2 154.06(9) 47_654 . . 44_565 ?
Zn1 O2 Zn1 C7 130.1(3) 47_654 . . . ?
O2 C7 Zn1 O1 94.7(3) . . . . ?
O3 C7 Zn1 O1 -59.3(2) . . . . ?
C1 C7 Zn1 O1 176.3(5) . . . . ?
O2 C7 Zn1 O3 -24.4(3) . . . 47_654 ?
O3 C7 Zn1 O3 -178.4(2) . . . 47_654 ?
C1 C7 Zn1 O3 57.3(6) . . . 47_654 ?
O3 C7 Zn1 O2 -154.0(4) . . . . ?
C1 C7 Zn1 O2 81.6(6) . . . . ?
O2 C7 Zn1 Zn1 145.3(3) . . . 44_565 ?
O3 C7 Zn1 Zn1 -8.7(2) . . . 44_565 ?
C1 C7 Zn1 Zn1 -133.1(5) . . . 44_565 ?
O2 C7 Zn1 Zn1 42.8(2) . . . 47_654 ?
O3 C7 Zn1 Zn1 -111.2(2) . . . 47_654 ?
C1 C7 Zn1 Zn1 124.4(5) . . . 47_654 ?
O2 C7 Zn1 O2 -160.1(3) . . . 44_565 ?
O3 C7 Zn1 O2 45.9(2) . . . 44_565 ?
C1 C7 Zn1 O2 -78.5(5) . . . 44_565 ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.97
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.460
_refine_diff_density_min         -0.402
_refine_diff_density_rms         0.069