# Electronic Supplementary Material (ESI) for Chemical Science
# This journal is © The Royal Society of Chemistry 2013

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#
#                 Cambridge Crystallographic Data Centre
#                                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.
#
#  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
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#  data retrieval see:
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#  from this site to visualise CIF-encoded structures and 
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data_23
#TrackingRef '23.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H24.67 O13 Zn2.67'
_chemical_formula_weight         803.51

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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Cubic
_symmetry_space_group_name_H-M   'P 2 3'
_symmetry_space_group_name_Hall  'P 2 2 3'

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

_cell_length_a                   23.9647(14)
_cell_length_b                   23.9647(14)
_cell_length_c                   23.9647(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     13763.1(14)
_cell_formula_units_Z            12
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4454
_cell_measurement_theta_min      2.55
_cell_measurement_theta_max      19.45

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.35
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.163
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4880
_exptl_absorpt_coefficient_mu    1.434
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6338
_exptl_absorpt_correction_T_max  0.6338
_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            70389
_diffrn_reflns_av_R_equivalents  0.1134
_diffrn_reflns_av_sigmaI/netI    0.0928
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.20
_diffrn_reflns_theta_max         25.11
_reflns_number_total             8180
_reflns_number_gt                3615
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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^)+(0.1500P)^2^+0.0000P] 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    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   0.16(4)
_refine_ls_number_reflns         8180
_refine_ls_number_parameters     212
_refine_ls_number_restraints     409
_refine_ls_R_factor_all          0.1705
_refine_ls_R_factor_gt           0.0966
_refine_ls_wR_factor_ref         0.2899
_refine_ls_wR_factor_gt          0.2585
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.001
_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 0.8906(4) 0.6107(4) 0.2483(4) 0.105(4) Uiso 1 1 d DU A 2
C2 C 0.9403(6) 0.6458(6) 0.2692(7) 0.138(6) Uiso 1 1 d DU A 2
H2A H 0.9637 0.6556 0.2376 0.166 Uiso 1 1 calc R A 2
H2B H 0.9263 0.6802 0.2853 0.166 Uiso 1 1 calc R A 2
O1 O 0.9697(4) 0.6207(5) 0.3053(5) 0.146(4) Uiso 1 1 d DU A 2
C3 C 1.0264(5) 0.6267(5) 0.3117(6) 0.095(4) Uiso 1 1 d DU A 2
C4 C 1.0553(5) 0.5815(6) 0.3296(7) 0.114(5) Uiso 1 1 d DU A 2
H4 H 1.0370 0.5479 0.3364 0.137 Uiso 1 1 calc R A 2
C5 C 1.1148(5) 0.5861(6) 0.3381(6) 0.105(5) Uiso 1 1 d DU A 2
H5 H 1.1352 0.5551 0.3493 0.126 Uiso 1 1 calc R A 2
C6 C 1.1411(5) 0.6357(5) 0.3299(6) 0.091(4) Uiso 1 1 d DU A 2
C7 C 1.1122(5) 0.6811(5) 0.3106(6) 0.094(4) Uiso 1 1 d DU A 2
H7 H 1.1304 0.7147 0.3040 0.113 Uiso 1 1 calc R A 2
C8 C 1.0511(5) 0.6759(6) 0.3005(7) 0.112(5) Uiso 1 1 d DU A 2
H8 H 1.0305 0.7058 0.2867 0.134 Uiso 1 1 calc R A 2
C9 C 1.2025(5) 0.6388(6) 0.3332(6) 0.085(4) Uiso 1 1 d DU A 2
O2 O 1.2254(4) 0.5972(5) 0.3531(4) 0.118(3) Uiso 1 1 d U A 2
O3 O 1.2246(4) 0.6824(4) 0.3191(4) 0.084(3) Uiso 1 1 d U A 2
C10 C 0.9122(7) 0.5608(6) 0.2155(7) 0.173(7) Uiso 1 1 d DU A 2
H10A H 0.9333 0.5736 0.1834 0.207 Uiso 1 1 calc R A 2
H10B H 0.9368 0.5387 0.2388 0.207 Uiso 1 1 calc R A 2
O4 O 0.8703(5) 0.5300(4) 0.1986(5) 0.142(4) Uiso 1 1 d DU A 2
C11 C 0.8695(5) 0.4746(5) 0.1878(5) 0.081(4) Uiso 1 1 d DU A 2
C12 C 0.9156(6) 0.4477(5) 0.1717(7) 0.113(5) Uiso 1 1 d DU A 2
H12 H 0.9497 0.4660 0.1696 0.136 Uiso 1 1 calc R A 2
C13 C 0.9106(6) 0.3890(6) 0.1577(7) 0.127(6) Uiso 1 1 d DU A 2
H13 H 0.9399 0.3709 0.1398 0.152 Uiso 1 1 calc R A 2
C14 C 0.8629(5) 0.3597(4) 0.1708(5) 0.074(3) Uiso 1 1 d DU A 2
C15 C 0.8181(5) 0.3880(5) 0.1897(6) 0.090(4) Uiso 1 1 d DU A 2
H15 H 0.7847 0.3691 0.1959 0.109 Uiso 1 1 calc R A 2
C16 C 0.8212(6) 0.4474(5) 0.2005(7) 0.115(5) Uiso 1 1 d DU A 2
H16 H 0.7911 0.4665 0.2158 0.138 Uiso 1 1 calc R A 2
C17 C 0.8620(6) 0.2971(5) 0.1652(6) 0.086(4) Uiso 1 1 d DU A 2
O5 O 0.9017(5) 0.2743(5) 0.1468(5) 0.127(4) Uiso 1 1 d U . 2
O6 O 0.8155(4) 0.2753(4) 0.1806(4) 0.088(3) Uiso 1 1 d U . 2
C18 C 0.8578(6) 0.6506(7) 0.2051(6) 0.131(5) Uiso 1 1 d DU A 2
H18A H 0.8289 0.6305 0.1851 0.157 Uiso 1 1 calc R A 2
H18B H 0.8416 0.6827 0.2237 0.157 Uiso 1 1 calc R A 2
O7 O 0.9001(7) 0.6652(7) 0.1712(6) 0.207(7) Uiso 1 1 d DU A 2
C19 C 0.8857(7) 0.6994(10) 0.1269(8) 0.185(7) Uiso 1 1 d DU A 2
C20 C 0.8330(7) 0.7184(9) 0.1189(8) 0.179(7) Uiso 1 1 d DU A 2
H20 H 0.8049 0.7124 0.1451 0.215 Uiso 1 1 calc R A 2
C21 C 0.8223(8) 0.7498(10) 0.0649(9) 0.190(7) Uiso 1 1 d DU A 2
H21 H 0.7863 0.7555 0.0514 0.228 Uiso 1 1 calc R A 2
C22 C 0.8683(9) 0.7694(9) 0.0371(8) 0.173(7) Uiso 1 1 d DU A 2
C23 C 0.9215(8) 0.7499(9) 0.0463(8) 0.181(7) Uiso 1 1 d DU A 2
H23 H 0.9502 0.7573 0.0213 0.218 Uiso 1 1 calc R A 2
C24 C 0.9313(8) 0.7172(10) 0.0966(9) 0.206(7) Uiso 1 1 d DU A 2
H24 H 0.9674 0.7085 0.1080 0.247 Uiso 1 1 calc R A 2
C25 C 0.8696(9) 0.8020(8) -0.0171(7) 0.131(6) Uiso 1 1 d DU A 2
O8 O 0.9138(6) 0.8029(5) -0.0452(5) 0.135(4) Uiso 1 1 d U . 2
O9 O 0.8178(6) 0.8306(7) -0.0187(6) 0.165(5) Uiso 1 1 d U A 2
C26 C 0.8509(7) 0.5927(7) 0.2927(7) 0.158(6) Uiso 1 1 d DU A 2
H26A H 0.8221 0.5688 0.2773 0.190 Uiso 1 1 calc R A 2
H26B H 0.8704 0.5724 0.3218 0.190 Uiso 1 1 calc R A 2
O10 O 0.8278(7) 0.6415(6) 0.3138(6) 0.202(7) Uiso 1 1 d DU A 2
C27 C 0.8006(10) 0.6347(7) 0.3652(8) 0.176(8) Uiso 1 1 d DU A 2
C28 C 0.7744(9) 0.6814(7) 0.3852(8) 0.178(8) Uiso 1 1 d DU A 2
H28 H 0.7770 0.7150 0.3660 0.214 Uiso 1 1 calc R A 2
C29 C 0.7420(8) 0.6775(7) 0.4378(7) 0.150(7) Uiso 1 1 d DU A 2
H29 H 0.7260 0.7093 0.4533 0.180 Uiso 1 1 calc R A 2
C30 C 0.7357(7) 0.6267(7) 0.4636(6) 0.117(5) Uiso 1 1 d DU A 2
C31 C 0.7566(9) 0.5782(7) 0.4395(8) 0.173(8) Uiso 1 1 d DU A 2
H31 H 0.7484 0.5433 0.4544 0.208 Uiso 1 1 calc R A 2
C32 C 0.7930(9) 0.5843(7) 0.3885(8) 0.178(8) Uiso 1 1 d DU A 2
H32 H 0.8102 0.5531 0.3732 0.214 Uiso 1 1 calc R A 2
C33 C 0.7037(9) 0.6310(10) 0.5180(8) 0.162(8) Uiso 1 1 d DU A 2
O11 O 0.6991(5) 0.5844(6) 0.5487(5) 0.137(4) Uiso 1 1 d U . 2
O12 O 0.6672(6) 0.6813(6) 0.5178(6) 0.150(5) Uiso 1 1 d U A 2
O13 O 1.3488(3) 0.6512(3) 0.3488(3) 0.068(4) Uiso 0.33 1 d P A 2
O14 O 1.1519(3) 0.8481(3) 0.1519(3) 0.069(4) Uiso 0.33 1 d P B 2
O15 O 1.2460(16) 0.7540(16) 0.2460(16) 0.42(3) Uiso 0.33 1 d P A 2
H15B H 1.2229 0.7302 0.2704 0.500 Uiso 0.67 1 d PR A 2
Zn1 Zn 1.30317(7) 0.69683(7) 0.30317(7) 0.0822(8) Uani 0.33 1 d P A 2
Zn2 Zn 1.19636(7) 0.80364(7) 0.19636(7) 0.0815(8) Uani 1 3 d S . 2
Zn3 Zn 1.30362(7) 0.58752(6) 0.37162(7) 0.0827(5) Uani 1 1 d . . 2
Zn4 Zn 1.08743(6) 0.80379(7) 0.12868(7) 0.0812(5) Uani 1 1 d . . 2

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
Zn1 0.0822(8) 0.0822(8) 0.0822(8) -0.0054(10) 0.0054(10) -0.0054(10)
Zn2 0.0815(8) 0.0815(8) 0.0815(8) -0.0062(10) 0.0062(10) -0.0062(10)
Zn3 0.0820(11) 0.0725(10) 0.0936(11) -0.0134(9) 0.0154(9) -0.0182(9)
Zn4 0.0684(9) 0.0853(11) 0.0899(11) -0.0162(9) 0.0094(8) -0.0144(9)

_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 C26 1.492(14) . ?
C1 C10 1.522(14) . ?
C1 C2 1.543(13) . ?
C1 C18 1.613(14) . ?
C2 O1 1.269(13) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
O1 C3 1.375(11) . ?
C3 C8 1.346(12) . ?
C3 C4 1.354(12) . ?
C4 C5 1.446(13) . ?
C4 H4 0.9300 . ?
C5 C6 1.359(12) . ?
C5 H5 0.9300 . ?
C6 C7 1.372(11) . ?
C6 C9 1.476(14) . ?
C7 C8 1.489(13) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 O3 1.221(14) . ?
C9 O2 1.232(15) . ?
O2 Zn3 1.941(11) . ?
O3 Zn1 1.951(9) . ?
C10 O4 1.310(14) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
O4 C11 1.352(11) . ?
C11 C12 1.335(11) . ?
C11 C16 1.362(11) . ?
C12 C13 1.452(13) . ?
C12 H12 0.9300 . ?
C13 C14 1.377(12) . ?
C13 H13 0.9300 . ?
C14 C15 1.348(11) . ?
C14 C17 1.507(13) . ?
C15 C16 1.449(12) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 O5 1.182(15) . ?
C17 O6 1.284(15) . ?
O5 Zn4 1.939(12) 2_765 ?
O6 Zn2 1.949(9) 2_765 ?
C18 O7 1.344(14) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
O7 C19 1.384(14) . ?
C19 C20 1.357(13) . ?
C19 C24 1.381(13) . ?
C20 C21 1.519(15) . ?
C20 H20 0.9300 . ?
C21 C22 1.373(13) . ?
C21 H21 0.9300 . ?
C22 C23 1.375(13) . ?
C22 C25 1.516(16) . ?
C23 C24 1.457(15) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 O8 1.26(2) . ?
C25 O9 1.42(2) . ?
O8 Zn4 2.001(12) 3_755 ?
O9 Zn4 1.945(16) 11_566 ?
C26 O10 1.388(14) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
O10 C27 1.404(14) . ?
C27 C32 1.343(13) . ?
C27 C28 1.369(13) . ?
C28 C29 1.485(14) . ?
C28 H28 0.9300 . ?
C29 C30 1.373(12) . ?
C29 H29 0.9300 . ?
C30 C31 1.391(13) . ?
C30 C33 1.517(16) . ?
C31 C32 1.510(14) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 O11 1.34(2) . ?
C33 O12 1.49(2) . ?
O11 Zn3 1.912(13) 3_756 ?
O12 Zn3 1.947(14) 7_675 ?
O13 Zn1 1.896(14) . ?
O13 Zn3 1.949(4) 6_676 ?
O13 Zn3 1.949(4) 12_764 ?
O13 Zn3 1.949(4) . ?
O14 Zn2 1.847(14) . ?
O14 Zn4 1.955(4) 6_676 ?
O14 Zn4 1.955(4) 12_764 ?
O14 Zn4 1.955(4) . ?
O15 Zn2 2.06(7) . ?
O15 Zn1 2.37(7) . ?
O15 H15B 0.9883 . ?
Zn1 O3 1.951(9) 6_676 ?
Zn1 O3 1.951(9) 12_764 ?
Zn1 Zn3 3.091(3) 6_676 ?
Zn1 Zn3 3.091(3) 12_764 ?
Zn1 Zn3 3.091(3) . ?
Zn2 O6 1.949(9) 2_765 ?
Zn2 O6 1.949(9) 11_666 ?
Zn2 O6 1.949(9) 5_655 ?
Zn2 Zn4 3.073(3) 12_764 ?
Zn2 Zn4 3.073(3) 6_676 ?
Zn2 Zn4 3.073(3) . ?
Zn3 O11 1.912(13) 3_756 ?
Zn3 O12 1.947(14) 10_756 ?
Zn4 O5 1.939(12) 2_765 ?
Zn4 O9 1.945(16) 8_656 ?
Zn4 O8 2.001(12) 3_755 ?

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
C26 C1 C10 110.9(9) . . ?
C26 C1 C2 114.7(9) . . ?
C10 C1 C2 109.6(9) . . ?
C26 C1 C18 108.6(9) . . ?
C10 C1 C18 107.5(9) . . ?
C2 C1 C18 105.2(8) . . ?
O1 C2 C1 113.0(11) . . ?
O1 C2 H2A 109.0 . . ?
C1 C2 H2A 109.0 . . ?
O1 C2 H2B 109.0 . . ?
C1 C2 H2B 109.0 . . ?
H2A C2 H2B 107.8 . . ?
C2 O1 C3 125.1(13) . . ?
C8 C3 C4 122.7(12) . . ?
C8 C3 O1 120.2(10) . . ?
C4 C3 O1 117.2(10) . . ?
C3 C4 C5 119.1(12) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
C6 C5 C4 120.3(11) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C5 C6 C7 120.6(11) . . ?
C5 C6 C9 119.9(11) . . ?
C7 C6 C9 118.9(11) . . ?
C6 C7 C8 119.0(11) . . ?
C6 C7 H7 120.5 . . ?
C8 C7 H7 120.5 . . ?
C3 C8 C7 118.2(11) . . ?
C3 C8 H8 120.9 . . ?
C7 C8 H8 120.9 . . ?
O3 C9 O2 127.4(13) . . ?
O3 C9 C6 117.5(13) . . ?
O2 C9 C6 115.0(13) . . ?
C9 O2 Zn3 127.9(10) . . ?
C9 O3 Zn1 128.6(9) . . ?
O4 C10 C1 110.0(11) . . ?
O4 C10 H10A 109.7 . . ?
C1 C10 H10A 109.7 . . ?
O4 C10 H10B 109.7 . . ?
C1 C10 H10B 109.7 . . ?
H10A C10 H10B 108.2 . . ?
C10 O4 C11 128.5(12) . . ?
C12 C11 O4 121.2(10) . . ?
C12 C11 C16 122.4(11) . . ?
O4 C11 C16 116.0(10) . . ?
C11 C12 C13 117.8(12) . . ?
C11 C12 H12 121.1 . . ?
C13 C12 H12 121.1 . . ?
C14 C13 C12 120.6(12) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C15 C14 C13 118.8(11) . . ?
C15 C14 C17 121.2(11) . . ?
C13 C14 C17 119.9(11) . . ?
C14 C15 C16 120.8(11) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C11 C16 C15 118.3(11) . . ?
C11 C16 H16 120.9 . . ?
C15 C16 H16 120.9 . . ?
O5 C17 O6 128.1(13) . . ?
O5 C17 C14 118.8(13) . . ?
O6 C17 C14 113.1(12) . . ?
C17 O5 Zn4 129.6(11) . 2_765 ?
C17 O6 Zn2 125.3(8) . 2_765 ?
O7 C18 C1 100.0(10) . . ?
O7 C18 H18A 111.8 . . ?
C1 C18 H18A 111.8 . . ?
O7 C18 H18B 111.8 . . ?
C1 C18 H18B 111.8 . . ?
H18A C18 H18B 109.5 . . ?
C18 O7 C19 115.5(13) . . ?
C20 C19 C24 124.1(15) . . ?
C20 C19 O7 122.6(13) . . ?
C24 C19 O7 112.9(12) . . ?
C19 C20 C21 116.3(14) . . ?
C19 C20 H20 121.8 . . ?
C21 C20 H20 121.8 . . ?
C22 C21 C20 116.7(14) . . ?
C22 C21 H21 121.7 . . ?
C20 C21 H21 121.7 . . ?
C21 C22 C23 123.3(15) . . ?
C21 C22 C25 127.6(18) . . ?
C23 C22 C25 107.1(17) . . ?
C22 C23 C24 117.8(15) . . ?
C22 C23 H23 121.1 . . ?
C24 C23 H23 121.1 . . ?
C19 C24 C23 118.2(15) . . ?
C19 C24 H24 120.9 . . ?
C23 C24 H24 120.9 . . ?
O8 C25 O9 135.8(17) . . ?
O8 C25 C22 119.1(19) . . ?
O9 C25 C22 104.6(17) . . ?
C25 O8 Zn4 121.5(12) . 3_755 ?
C25 O9 Zn4 114.5(12) . 11_566 ?
O10 C26 C1 105.7(11) . . ?
O10 C26 H26A 110.6 . . ?
C1 C26 H26A 110.6 . . ?
O10 C26 H26B 110.6 . . ?
C1 C26 H26B 110.6 . . ?
H26A C26 H26B 108.7 . . ?
C26 O10 C27 114.0(12) . . ?
C32 C27 C28 121.9(15) . . ?
C32 C27 O10 122.1(13) . . ?
C28 C27 O10 115.1(12) . . ?
C27 C28 C29 119.1(14) . . ?
C27 C28 H28 120.5 . . ?
C29 C28 H28 120.5 . . ?
C30 C29 C28 119.7(13) . . ?
C30 C29 H29 120.2 . . ?
C28 C29 H29 120.2 . . ?
C29 C30 C31 120.9(13) . . ?
C29 C30 C33 112.5(16) . . ?
C31 C30 C33 126.5(16) . . ?
C30 C31 C32 117.7(13) . . ?
C30 C31 H31 121.2 . . ?
C32 C31 H31 121.2 . . ?
C27 C32 C31 120.1(14) . . ?
C27 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
O11 C33 O12 129.0(17) . . ?
O11 C33 C30 117.1(19) . . ?
O12 C33 C30 110.4(17) . . ?
C33 O11 Zn3 121.2(12) . 3_756 ?
C33 O12 Zn3 115.3(11) . 7_675 ?
Zn1 O13 Zn3 107.0(4) . 6_676 ?
Zn1 O13 Zn3 107.0(4) . 12_764 ?
Zn3 O13 Zn3 111.8(3) 6_676 12_764 ?
Zn1 O13 Zn3 107.0(4) . . ?
Zn3 O13 Zn3 111.8(3) 6_676 . ?
Zn3 O13 Zn3 111.8(3) 12_764 . ?
Zn2 O14 Zn4 107.8(4) . 6_676 ?
Zn2 O14 Zn4 107.8(4) . 12_764 ?
Zn4 O14 Zn4 111.1(4) 6_676 12_764 ?
Zn2 O14 Zn4 107.8(4) . . ?
Zn4 O14 Zn4 111.1(4) 6_676 . ?
Zn4 O14 Zn4 111.1(4) 12_764 . ?
Zn2 O15 Zn1 180.0(16) . . ?
Zn2 O15 H15B 110.7 . . ?
Zn1 O15 H15B 69.3 . . ?
O13 Zn1 O3 110.0(3) . . ?
O13 Zn1 O3 110.0(3) . 6_676 ?
O3 Zn1 O3 108.9(3) . 6_676 ?
O13 Zn1 O3 110.0(3) . 12_764 ?
O3 Zn1 O3 108.9(3) . 12_764 ?
O3 Zn1 O3 108.9(3) 6_676 12_764 ?
O13 Zn1 O15 180.0(8) . . ?
O3 Zn1 O15 70.0(3) . . ?
O3 Zn1 O15 70.0(3) 6_676 . ?
O3 Zn1 O15 70.0(3) 12_764 . ?
O13 Zn1 Zn3 37.08(4) . 6_676 ?
O3 Zn1 Zn3 110.2(3) . 6_676 ?
O3 Zn1 Zn3 75.5(3) 6_676 6_676 ?
O3 Zn1 Zn3 136.3(3) 12_764 6_676 ?
O15 Zn1 Zn3 142.92(4) . 6_676 ?
O13 Zn1 Zn3 37.08(4) . 12_764 ?
O3 Zn1 Zn3 136.3(3) . 12_764 ?
O3 Zn1 Zn3 110.2(3) 6_676 12_764 ?
O3 Zn1 Zn3 75.5(3) 12_764 12_764 ?
O15 Zn1 Zn3 142.92(4) . 12_764 ?
Zn3 Zn1 Zn3 62.96(7) 6_676 12_764 ?
O13 Zn1 Zn3 37.09(4) . . ?
O3 Zn1 Zn3 75.5(3) . . ?
O3 Zn1 Zn3 136.3(3) 6_676 . ?
O3 Zn1 Zn3 110.2(3) 12_764 . ?
O15 Zn1 Zn3 142.92(4) . . ?
Zn3 Zn1 Zn3 62.96(7) 6_676 . ?
Zn3 Zn1 Zn3 62.96(7) 12_764 . ?
O14 Zn2 O6 111.3(3) . 2_765 ?
O14 Zn2 O6 111.3(3) . 11_666 ?
O6 Zn2 O6 107.5(3) 2_765 11_666 ?
O14 Zn2 O6 111.3(3) . 5_655 ?
O6 Zn2 O6 107.5(3) 2_765 5_655 ?
O6 Zn2 O6 107.5(3) 11_666 5_655 ?
O14 Zn2 O15 180.0(9) . . ?
O6 Zn2 O15 68.7(3) 2_765 . ?
O6 Zn2 O15 68.7(3) 11_666 . ?
O6 Zn2 O15 68.7(3) 5_655 . ?
O14 Zn2 Zn4 37.27(4) . 12_764 ?
O6 Zn2 Zn4 110.3(3) 2_765 12_764 ?
O6 Zn2 Zn4 77.0(3) 11_666 12_764 ?
O6 Zn2 Zn4 138.3(3) 5_655 12_764 ?
O15 Zn2 Zn4 142.73(5) . 12_764 ?
O14 Zn2 Zn4 37.27(4) . 6_676 ?
O6 Zn2 Zn4 138.3(3) 2_765 6_676 ?
O6 Zn2 Zn4 110.3(3) 11_666 6_676 ?
O6 Zn2 Zn4 77.0(3) 5_655 6_676 ?
O15 Zn2 Zn4 142.73(4) . 6_676 ?
Zn4 Zn2 Zn4 63.27(7) 12_764 6_676 ?
O14 Zn2 Zn4 37.27(4) . . ?
O6 Zn2 Zn4 77.0(3) 2_765 . ?
O6 Zn2 Zn4 138.3(3) 11_666 . ?
O6 Zn2 Zn4 110.3(3) 5_655 . ?
O15 Zn2 Zn4 142.73(4) . . ?
Zn4 Zn2 Zn4 63.27(7) 12_764 . ?
Zn4 Zn2 Zn4 63.26(7) 6_676 . ?
O11 Zn3 O2 101.6(5) 3_756 . ?
O11 Zn3 O12 116.8(6) 3_756 10_756 ?
O2 Zn3 O12 99.9(5) . 10_756 ?
O11 Zn3 O13 109.2(4) 3_756 . ?
O2 Zn3 O13 112.3(5) . . ?
O12 Zn3 O13 115.8(4) 10_756 . ?
O11 Zn3 Zn1 124.2(4) 3_756 . ?
O2 Zn3 Zn1 76.9(3) . . ?
O12 Zn3 Zn1 118.3(4) 10_756 . ?
O13 Zn3 Zn1 35.9(4) . . ?
O5 Zn4 O9 99.7(6) 2_765 8_656 ?
O5 Zn4 O14 110.8(5) 2_765 . ?
O9 Zn4 O14 115.7(5) 8_656 . ?
O5 Zn4 O8 102.5(5) 2_765 3_755 ?
O9 Zn4 O8 119.4(6) 8_656 3_755 ?
O14 Zn4 O8 107.6(4) . 3_755 ?
O5 Zn4 Zn2 76.5(4) 2_765 . ?
O9 Zn4 Zn2 117.1(5) 8_656 . ?
O14 Zn4 Zn2 34.9(4) . . ?
O8 Zn4 Zn2 122.7(4) 3_755 . ?

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 0.000 472 80 ' '
2 0.000 0.004 0.500 1439 280 ' '
3 -0.021 0.500 0.000 1440 280 ' '
4 0.249 0.249 0.249 50 10 ' '
5 0.249 0.751 0.751 49 10 ' '
6 0.500 0.000 0.836 1439 280 ' '
7 0.500 0.500 0.500 469 80 ' '
8 0.751 0.249 0.751 49 11 ' '
9 0.751 0.751 0.249 49 10 ' '
_platon_squeeze_details          
;
;

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.11
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.709
_refine_diff_density_min         -0.667
_refine_diff_density_rms         0.113

# Attachment '23.res'







_database_code_depnum_ccdc_archive 'CCDC 922086'
#######################################################################
#
#                 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_mm
#TrackingRef 'mm.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C49.50 H36 N0 O19 Zn4'
_chemical_formula_weight         1196.26

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           ?
_symmetry_space_group_name_H-M   ?

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

_cell_length_a                   26.669(3)
_cell_length_b                   26.669(3)
_cell_length_c                   86.622(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     53355(9)
_cell_formula_units_Z            12
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.447
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             7260
_exptl_absorpt_coefficient_mu    0.554
_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     0.71069
_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            86379
_diffrn_reflns_av_R_equivalents  0.1222
_diffrn_reflns_av_sigmaI/netI    0.1243
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -91
_diffrn_reflns_limit_l_max       102
_diffrn_reflns_theta_min         1.29
_diffrn_reflns_theta_max         24.98
_reflns_number_total             10440
_reflns_number_gt                3636
_reflns_threshold_expression     >2sigma(I)

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

_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^)+(0.0422P)^2^+0.0000P] 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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10440
_refine_ls_number_parameters     219
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1675
_refine_ls_R_factor_gt           0.0403
_refine_ls_wR_factor_ref         0.0941
_refine_ls_wR_factor_gt          0.0780
_refine_ls_goodness_of_fit_ref   0.700
_refine_ls_restrained_S_all      0.700
_refine_ls_shift/su_max          0.003
_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
O7 O 0.3333 0.6667 0.50668(3) 0.0819(9) Uani 1 3 d S . .
O5 O 0.31741(9) 0.37293(9) 0.56540(2) 0.1050(7) Uani 1 1 d . . .
O2 O 0.33200(10) 0.59867(11) 0.53763(3) 0.1222(8) Uani 1 1 d . . .
C2 C 0.31893(15) 0.50529(19) 0.54008(4) 0.1070(11) Uani 1 1 d . . .
C5 C 0.31841(14) 0.41770(18) 0.55808(4) 0.0962(10) Uani 1 1 d . . .
C15 C 0.10683(18) 0.5120(2) 0.45101(4) 0.1515(16) Uani 1 1 d . . .
H15 H 0.0822 0.5224 0.4462 0.182 Uiso 1 1 calc R . .
C11 C 0.18028(18) 0.53060(19) 0.46953(4) 0.1227(12) Uani 1 1 d . . .
C12 C 0.17837(16) 0.4789(2) 0.46493(4) 0.1252(12) Uani 1 1 d . . .
H12 H 0.2025 0.4677 0.4696 0.150 Uiso 1 1 calc R . .
C7 C 0.33518(15) 0.51492(15) 0.55555(4) 0.1213(12) Uani 1 1 d . . .
H7 H 0.3457 0.5505 0.5600 0.146 Uiso 1 1 calc R . .
C14 C 0.10540(17) 0.4611(2) 0.44676(4) 0.1160(12) Uani 1 1 d . . .
C6 C 0.33568(15) 0.4716(2) 0.56425(3) 0.1140(11) Uani 1 1 d . . .
H6 H 0.3479 0.4791 0.5745 0.137 Uiso 1 1 calc R . .
C13 C 0.14087(19) 0.44512(15) 0.45350(4) 0.1248(13) Uani 1 1 d . . .
H13 H 0.1400 0.4113 0.4504 0.150 Uiso 1 1 calc R . .
C16 C 0.14422(19) 0.54693(16) 0.46220(5) 0.1464(15) Uani 1 1 d . . .
H16 H 0.1455 0.5813 0.4649 0.176 Uiso 1 1 calc R . .
C3 C 0.30127(16) 0.4520(2) 0.53411(4) 0.1372(15) Uani 1 1 d . . .
H3 H 0.2903 0.4451 0.5238 0.165 Uiso 1 1 calc R . .
C4 C 0.29900(15) 0.40813(15) 0.54274(4) 0.1332(14) Uani 1 1 d . . .
H4 H 0.2844 0.3715 0.5384 0.160 Uiso 1 1 calc R . .
C1 C 0.31947(17) 0.55263(18) 0.53081(5) 0.1300(15) Uani 1 1 d . . .
O3 O 0.38755(12) 0.60967(13) 0.48524(3) 0.1517(10) Uani 1 1 d . . .
C10 C 0.22257(19) 0.5682(2) 0.48122(4) 0.1197(13) Uani 1 1 d . . .
O6 O 0.06695(10) 0.43110(11) 0.43523(2) 0.1177(7) Uani 1 1 d . . .
O4 O 0.25617(10) 0.55246(10) 0.48678(2) 0.1241(9) Uani 1 1 d . . .
O1 O 0.31344(11) 0.54333(10) 0.51634(3) 0.1488(10) Uani 1 1 d . . .
Zn1 Zn 0.3333 0.6667 0.529185(5) 0.0849(2) Uani 1 3 d S . .
Zn2 Zn 0.325064(14) 0.594246(15) 0.499366(3) 0.08797(15) Uani 1 1 d . . .
C9 C 0.35569(16) 0.3333 0.5833 0.0804(12) Uani 1 2 d S . .
C8 C 0.35011(12) 0.38605(12) 0.57925(3) 0.0919(9) Uani 1 1 d . . .
H8A H 0.3306 0.3942 0.5875 0.110 Uiso 1 1 calc R . .
H8B H 0.3881 0.4198 0.5778 0.110 Uiso 1 1 calc R . .
C17 C 0.06412(12) 0.37883(14) 0.43056(3) 0.0955(10) Uani 1 1 d . . .
H17A H 0.0498 0.3509 0.4389 0.115 Uiso 1 1 calc R . .
H17B H 0.1022 0.3859 0.4276 0.115 Uiso 1 1 calc R . .

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
O7 0.0962(15) 0.0962(15) 0.0533(16) 0.000 0.000 0.0481(7)
O5 0.1389(19) 0.1015(18) 0.0740(13) 0.0222(12) -0.0203(13) 0.0596(15)
O2 0.145(2) 0.111(2) 0.1116(17) 0.0173(15) -0.0091(14) 0.0658(19)
C2 0.128(3) 0.107(3) 0.086(3) 0.025(3) -0.010(2) 0.059(3)
C5 0.117(3) 0.097(3) 0.076(3) 0.011(2) -0.010(2) 0.054(3)
C15 0.195(4) 0.128(4) 0.161(3) -0.066(3) -0.099(3) 0.103(4)
C11 0.141(4) 0.095(3) 0.116(3) -0.029(3) -0.040(3) 0.048(3)
C12 0.134(3) 0.121(3) 0.133(3) -0.021(3) -0.044(3) 0.073(3)
C7 0.185(4) 0.103(3) 0.087(3) 0.015(2) -0.009(2) 0.080(3)
C14 0.114(3) 0.113(4) 0.121(3) -0.037(3) -0.047(3) 0.057(3)
C6 0.157(3) 0.120(3) 0.078(2) 0.006(3) -0.013(2) 0.079(3)
C13 0.147(4) 0.122(3) 0.127(3) -0.056(3) -0.061(3) 0.083(3)
C16 0.184(4) 0.115(3) 0.154(3) -0.055(3) -0.083(3) 0.086(3)
C3 0.194(4) 0.095(3) 0.106(3) 0.009(3) -0.055(3) 0.060(3)
C4 0.201(4) 0.096(3) 0.096(3) 0.000(2) -0.045(3) 0.070(3)
C1 0.157(4) 0.090(3) 0.104(3) 0.020(3) -0.032(3) 0.033(3)
O3 0.122(2) 0.161(3) 0.158(2) -0.0037(19) 0.0664(18) 0.0605(19)
C10 0.145(4) 0.113(4) 0.102(3) -0.028(3) -0.038(3) 0.065(4)
O6 0.141(2) 0.1095(19) 0.1183(16) -0.0446(15) -0.0495(15) 0.0744(17)
O4 0.128(2) 0.120(2) 0.1092(17) -0.0171(14) -0.0309(15) 0.0503(16)
O1 0.217(3) 0.120(2) 0.1028(16) 0.0181(15) -0.0446(18) 0.0786(18)
Zn1 0.0956(3) 0.0956(3) 0.0633(3) 0.000 0.000 0.04781(15)
Zn2 0.1015(3) 0.0974(3) 0.0639(2) 0.00395(19) 0.00587(19) 0.0489(2)
C9 0.077(2) 0.087(4) 0.081(3) 0.020(3) 0.0101(13) 0.0433(18)
C8 0.113(3) 0.114(3) 0.0566(18) 0.0156(17) 0.0055(18) 0.063(2)
C17 0.093(3) 0.112(3) 0.079(2) -0.0197(19) -0.0156(18) 0.049(2)

_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
O7 Zn2 1.9377(8) 3_565 ?
O7 Zn2 1.9377(8) 2_665 ?
O7 Zn2 1.9377(8) . ?
O7 Zn1 1.949(2) . ?
O5 C5 1.340(3) . ?
O5 C8 1.420(3) . ?
O2 C1 1.248(4) . ?
O2 Zn1 1.939(2) . ?
C2 C3 1.357(4) . ?
C2 C7 1.392(4) . ?
C2 C1 1.490(5) . ?
C5 C6 1.380(4) . ?
C5 C4 1.402(4) . ?
C15 C16 1.369(4) . ?
C15 C14 1.389(4) . ?
C15 H15 0.9300 . ?
C11 C16 1.391(4) . ?
C11 C12 1.411(4) . ?
C11 C10 1.474(5) . ?
C12 C13 1.376(4) . ?
C12 H12 0.9300 . ?
C7 C6 1.384(4) . ?
C7 H7 0.9300 . ?
C14 C13 1.348(4) . ?
C14 O6 1.367(4) . ?
C6 H6 0.9300 . ?
C13 H13 0.9300 . ?
C16 H16 0.9300 . ?
C3 C4 1.364(4) . ?
C3 H3 0.9300 . ?
C4 H4 0.9300 . ?
C1 O1 1.272(4) . ?
O3 C10 1.236(4) 2_665 ?
O3 Zn2 1.938(2) . ?
C10 O3 1.236(4) 3_565 ?
C10 O4 1.260(4) . ?
O6 C17 1.417(3) . ?
O4 Zn2 1.939(2) . ?
O1 Zn2 1.919(2) . ?
Zn1 O2 1.939(2) 3_565 ?
Zn1 O2 1.939(2) 2_665 ?
C9 C8 1.527(3) 16 ?
C9 C8 1.527(3) . ?
C9 C17 1.544(3) 35 ?
C9 C17 1.544(3) 20_556 ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C17 C9 1.544(3) 21_556 ?
C17 H17A 0.9700 . ?
C17 H17B 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
Zn2 O7 Zn2 109.85(6) 3_565 2_665 ?
Zn2 O7 Zn2 109.85(6) 3_565 . ?
Zn2 O7 Zn2 109.85(6) 2_665 . ?
Zn2 O7 Zn1 109.09(6) 3_565 . ?
Zn2 O7 Zn1 109.09(6) 2_665 . ?
Zn2 O7 Zn1 109.09(6) . . ?
C5 O5 C8 116.4(3) . . ?
C1 O2 Zn1 127.7(3) . . ?
C3 C2 C7 118.3(3) . . ?
C3 C2 C1 122.2(4) . . ?
C7 C2 C1 119.5(4) . . ?
O5 C5 C6 126.4(3) . . ?
O5 C5 C4 116.4(4) . . ?
C6 C5 C4 117.2(3) . . ?
C16 C15 C14 120.5(4) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C16 C11 C12 118.9(3) . . ?
C16 C11 C10 120.9(4) . . ?
C12 C11 C10 120.0(5) . . ?
C13 C12 C11 120.2(4) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C6 C7 C2 120.1(3) . . ?
C6 C7 H7 119.9 . . ?
C2 C7 H7 119.9 . . ?
C13 C14 O6 124.8(4) . . ?
C13 C14 C15 120.9(4) . . ?
O6 C14 C15 114.3(4) . . ?
C5 C6 C7 121.4(3) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 H6 119.3 . . ?
C14 C13 C12 120.0(4) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C15 C16 C11 119.5(4) . . ?
C15 C16 H16 120.3 . . ?
C11 C16 H16 120.3 . . ?
C2 C3 C4 122.2(3) . . ?
C2 C3 H3 118.9 . . ?
C4 C3 H3 118.9 . . ?
C3 C4 C5 120.6(3) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
O2 C1 O1 127.1(4) . . ?
O2 C1 C2 117.6(4) . . ?
O1 C1 C2 114.8(4) . . ?
C10 O3 Zn2 133.4(3) 2_665 . ?
O3 C10 O4 124.0(4) 3_565 . ?
O3 C10 C11 118.3(4) 3_565 . ?
O4 C10 C11 117.7(4) . . ?
C14 O6 C17 116.0(3) . . ?
C10 O4 Zn2 130.6(3) . . ?
C1 O1 Zn2 131.1(3) . . ?
O2 Zn1 O2 106.65(8) 3_565 2_665 ?
O2 Zn1 O2 106.65(8) 3_565 . ?
O2 Zn1 O2 106.65(8) 2_665 . ?
O2 Zn1 O7 112.17(7) 3_565 . ?
O2 Zn1 O7 112.17(7) 2_665 . ?
O2 Zn1 O7 112.17(7) . . ?
O1 Zn2 O3 116.84(12) . . ?
O1 Zn2 O7 110.63(10) . . ?
O3 Zn2 O7 109.73(10) . . ?
O1 Zn2 O4 104.65(10) . . ?
O3 Zn2 O4 103.54(11) . . ?
O7 Zn2 O4 111.08(9) . . ?
C8 C9 C8 112.2(3) 16 . ?
C8 C9 C17 110.75(14) 16 35 ?
C8 C9 C17 105.73(16) . 35 ?
C8 C9 C17 105.72(17) 16 20_556 ?
C8 C9 C17 110.74(14) . 20_556 ?
C17 C9 C17 111.8(3) 35 20_556 ?
O5 C8 C9 107.4(2) . . ?
O5 C8 H8A 110.2 . . ?
C9 C8 H8A 110.2 . . ?
O5 C8 H8B 110.2 . . ?
C9 C8 H8B 110.2 . . ?
H8A C8 H8B 108.5 . . ?
O6 C17 C9 106.8(2) . 21_556 ?
O6 C17 H17A 110.4 . . ?
C9 C17 H17A 110.4 21_556 . ?
O6 C17 H17B 110.4 . . ?
C9 C17 H17B 110.4 21_556 . ?
H17A C17 H17B 108.6 . . ?

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
C8 O5 C5 C6 -16.8(4) . . . . ?
C8 O5 C5 C4 164.4(3) . . . . ?
C16 C11 C12 C13 -0.7(6) . . . . ?
C10 C11 C12 C13 -176.9(3) . . . . ?
C3 C2 C7 C6 3.0(5) . . . . ?
C1 C2 C7 C6 -179.1(3) . . . . ?
C16 C15 C14 C13 -0.3(6) . . . . ?
C16 C15 C14 O6 -178.7(3) . . . . ?
O5 C5 C6 C7 179.7(3) . . . . ?
C4 C5 C6 C7 -1.5(5) . . . . ?
C2 C7 C6 C5 -2.2(5) . . . . ?
O6 C14 C13 C12 179.4(3) . . . . ?
C15 C14 C13 C12 1.2(6) . . . . ?
C11 C12 C13 C14 -0.7(6) . . . . ?
C14 C15 C16 C11 -1.1(6) . . . . ?
C12 C11 C16 C15 1.6(6) . . . . ?
C10 C11 C16 C15 177.7(4) . . . . ?
C7 C2 C3 C4 0.0(6) . . . . ?
C1 C2 C3 C4 -177.8(4) . . . . ?
C2 C3 C4 C5 -3.9(6) . . . . ?
O5 C5 C4 C3 -176.5(3) . . . . ?
C6 C5 C4 C3 4.5(5) . . . . ?
Zn1 O2 C1 O1 11.7(7) . . . . ?
Zn1 O2 C1 C2 -177.2(2) . . . . ?
C3 C2 C1 O2 174.4(4) . . . . ?
C7 C2 C1 O2 -3.4(6) . . . . ?
C3 C2 C1 O1 -13.4(6) . . . . ?
C7 C2 C1 O1 168.8(3) . . . . ?
C16 C11 C10 O3 5.6(6) . . . 3_565 ?
C12 C11 C10 O3 -178.3(4) . . . 3_565 ?
C16 C11 C10 O4 -176.0(4) . . . . ?
C12 C11 C10 O4 0.1(5) . . . . ?
C13 C14 O6 C17 1.7(5) . . . . ?
C15 C14 O6 C17 -180.0(3) . . . . ?
O3 C10 O4 Zn2 -13.7(6) 3_565 . . . ?
C11 C10 O4 Zn2 168.1(2) . . . . ?
O2 C1 O1 Zn2 4.3(7) . . . . ?
C2 C1 O1 Zn2 -167.0(2) . . . . ?
C1 O2 Zn1 O2 107.2(4) . . . 3_565 ?
C1 O2 Zn1 O2 -139.1(4) . . . 2_665 ?
C1 O2 Zn1 O7 -16.0(4) . . . . ?
Zn2 O7 Zn1 O2 5.01(8) 3_565 . . 3_565 ?
Zn2 O7 Zn1 O2 125.01(8) 2_665 . . 3_565 ?
Zn2 O7 Zn1 O2 -114.99(8) . . . 3_565 ?
Zn2 O7 Zn1 O2 -114.99(8) 3_565 . . 2_665 ?
Zn2 O7 Zn1 O2 5.01(8) 2_665 . . 2_665 ?
Zn2 O7 Zn1 O2 125.01(8) . . . 2_665 ?
Zn2 O7 Zn1 O2 125.01(8) 3_565 . . . ?
Zn2 O7 Zn1 O2 -114.99(8) 2_665 . . . ?
Zn2 O7 Zn1 O2 5.01(8) . . . . ?
C1 O1 Zn2 O3 113.9(4) . . . . ?
C1 O1 Zn2 O7 -12.6(4) . . . . ?
C1 O1 Zn2 O4 -132.3(3) . . . . ?
C10 O3 Zn2 O1 -120.3(4) 2_665 . . . ?
C10 O3 Zn2 O7 6.7(4) 2_665 . . . ?
C10 O3 Zn2 O4 125.3(4) 2_665 . . . ?
Zn2 O7 Zn2 O1 -115.01(12) 3_565 . . . ?
Zn2 O7 Zn2 O1 124.05(11) 2_665 . . . ?
Zn1 O7 Zn2 O1 4.52(8) . . . . ?
Zn2 O7 Zn2 O3 114.64(11) 3_565 . . . ?
Zn2 O7 Zn2 O3 -6.30(13) 2_665 . . . ?
Zn1 O7 Zn2 O3 -125.83(9) . . . . ?
Zn2 O7 Zn2 O4 0.76(12) 3_565 . . . ?
Zn2 O7 Zn2 O4 -120.18(9) 2_665 . . . ?
Zn1 O7 Zn2 O4 120.29(7) . . . . ?
C10 O4 Zn2 O1 130.2(3) . . . . ?
C10 O4 Zn2 O3 -106.9(3) . . . . ?
C10 O4 Zn2 O7 10.8(3) . . . . ?
C5 O5 C8 C9 -165.8(2) . . . . ?
C8 C9 C8 O5 -65.84(17) 16 . . . ?
C17 C9 C8 O5 173.3(2) 35 . . . ?
C17 C9 C8 O5 52.0(3) 20_556 . . . ?
C14 O6 C17 C9 -175.2(3) . . . 21_556 ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        24.98
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.234
_refine_diff_density_min         -0.177
_refine_diff_density_rms         0.026
_database_code_depnum_ccdc_archive 'CCDC 935302'