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


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#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication 
#  deposited with the CCDC, and may include chemical, crystal,   
#  experimental, refinement, atomic coordinates, 
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted. 
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#  fide research purposes only. It may contain copyright material 
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data_f
_database_code_depnum_ccdc_archive 'CCDC 862036'
#TrackingRef 'web_deposit_cif_file_0_DeminLiu_1326207352.Cu-octaacid Pban 12-29-2011.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C81 H28 Cu2 O18'
_chemical_formula_weight         1416.11

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pban

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

_cell_length_a                   28.532(3)
_cell_length_b                   33.426(3)
_cell_length_c                   16.0881(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     15343(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.613
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2864
_exptl_absorpt_coefficient_mu    0.618
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.7080
_exptl_absorpt_correction_T_max  0.9408
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\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            31034
_diffrn_reflns_av_R_equivalents  0.0545
_diffrn_reflns_av_sigmaI/netI    0.0685
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.04
_diffrn_reflns_theta_max         44.39
_reflns_number_total             5918
_reflns_number_gt                3024
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
;
Refinement of 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^)+(0.1000P)^2^+0.0454P] 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         5918
_refine_ls_number_parameters     344
_refine_ls_number_restraints     412
_refine_ls_R_factor_all          0.1115
_refine_ls_R_factor_gt           0.0685
_refine_ls_wR_factor_ref         0.1957
_refine_ls_wR_factor_gt          0.1823
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.029
_refine_ls_shift/su_mean         0.003

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
O6 O 1.02730(18) 0.46426(13) -0.3911(3) 0.0740(16) Uani 1 1 d U . 1
O4 O 0.95005(18) 0.46165(13) -0.4251(3) 0.0842(17) Uani 1 1 d U . 1
C4B C 0.9851(4) 0.4529(2) -0.3810(5) 0.069(2) Uani 1 1 d U . 1
C1A C 1.07048(18) 0.23730(10) 0.0924(3) 0.070(2) Uani 1 1 d GU . 1
H1A H 1.0766 0.2153 0.0588 0.084 Uiso 1 1 calc R . 1
C2A C 1.03193(15) 0.26151(14) 0.0762(2) 0.0556(18) Uani 1 1 d GU . 1
C3A C 1.02280(13) 0.29441(12) 0.1265(3) 0.067(2) Uani 1 1 d GU . 1
H3A H 0.9970 0.3106 0.1157 0.080 Uiso 1 1 calc R . 1
C4A C 1.05221(18) 0.30310(11) 0.1930(3) 0.073(2) Uani 1 1 d GU . 1
C5A C 1.09076(16) 0.27889(14) 0.2092(2) 0.086(2) Uani 1 1 d GU . 1
H5A H 1.1104 0.2847 0.2537 0.103 Uiso 1 1 calc R . 1
C6A C 1.09989(14) 0.24599(13) 0.1589(3) 0.090(2) Uani 1 1 d GU . 1
Cu1 Cu 1.04495(3) 0.50123(2) 0.52064(5) 0.0618(4) Uani 1 1 d U . 1
C7A C 1.0436(2) 0.33906(11) 0.2481(2) 0.073(2) Uani 1 1 d GU . 1
C8A C 0.99759(17) 0.35104(14) 0.2618(3) 0.088(2) Uani 1 1 d GU . 1
H8A H 0.9730 0.3371 0.2372 0.106 Uiso 1 1 calc R . 1
C9A C 0.98830(14) 0.38380(15) 0.3124(3) 0.093(3) Uani 1 1 d GU . 1
H9A H 0.9575 0.3918 0.3216 0.111 Uiso 1 1 calc R . 1
C10A C 1.0250(2) 0.40458(11) 0.3493(2) 0.069(2) Uani 1 1 d GU . 1
C11A C 1.07103(17) 0.39260(14) 0.3356(3) 0.089(2) Uani 1 1 d GU . 1
H11A H 1.0956 0.4065 0.3603 0.107 Uiso 1 1 calc R . 1
C12A C 1.08031(14) 0.35984(15) 0.2850(3) 0.109(3) Uani 1 1 d GU . 1
H12A H 1.1111 0.3518 0.2758 0.131 Uiso 1 1 calc R . 1
C2B C 1.0172(4) 0.4415(2) 0.4072(4) 0.070(2) Uani 1 1 d U . 1
C13A C 0.96709(15) 0.28712(11) -0.0206(3) 0.0576(19) Uani 1 1 d GU . 1
C14A C 0.97631(13) 0.31238(14) -0.0872(3) 0.066(2) Uani 1 1 d GU . 1
H14A H 1.0024 0.3079 -0.1206 0.079 Uiso 1 1 calc R . 1
C15A C 0.94651(17) 0.34428(12) -0.1040(2) 0.070(2) Uani 1 1 d GU . 1
C16A C 0.90750(15) 0.35091(11) -0.0541(3) 0.078(2) Uani 1 1 d GU . 1
H16A H 0.8876 0.3722 -0.0653 0.093 Uiso 1 1 calc R . 1
C17A C 0.89829(14) 0.32565(15) 0.0126(3) 0.084(2) Uani 1 1 d GU . 1
C18A C 0.92808(17) 0.29376(13) 0.0293(2) 0.070(2) Uani 1 1 d GU . 1
H18A H 0.9219 0.2769 0.0739 0.084 Uiso 1 1 calc R . 1
O5 O 0.97308(19) 0.45256(13) 0.4094(3) 0.0810(17) Uani 1 1 d U . 1
C19A C 0.9556(2) 0.37180(12) -0.1771(2) 0.079(2) Uani 1 1 d GU . 1
C20A C 1.00133(17) 0.38377(13) -0.1932(3) 0.082(2) Uani 1 1 d GU . 1
H20A H 1.0257 0.3745 -0.1600 0.099 Uiso 1 1 calc R . 1
C21A C 1.01064(15) 0.40955(14) -0.2590(3) 0.089(2) Uani 1 1 d GU . 1
H21A H 1.0413 0.4176 -0.2698 0.107 Uiso 1 1 calc R . 1
C22A C 0.9742(2) 0.42336(11) -0.3086(2) 0.069(2) Uani 1 1 d GU . 1
C23A C 0.92842(17) 0.41139(14) -0.2925(3) 0.104(3) Uani 1 1 d GU . 1
H23A H 0.9040 0.4206 -0.3257 0.124 Uiso 1 1 calc R . 1
C24A C 0.91912(15) 0.38561(14) -0.2267(3) 0.113(3) Uani 1 1 d GU . 1
H24A H 0.8885 0.3776 -0.2159 0.135 Uiso 1 1 calc R . 1
C1C C 0.9990(3) 0.2500 0.0000 0.059(2) Uani 1 2 d SU . 1
C25A C 1.1428(2) 0.2177(2) 0.1788(4) 0.105(3) Uiso 1 1 d GDU . 1
C26A C 1.1846(3) 0.23412(18) 0.2073(5) 0.121(6) Uiso 0.575(8) 1 d PGDU . 1
C27A C 1.2223(2) 0.2094(3) 0.2259(5) 0.117(6) Uiso 0.575(8) 1 d PGDU . 1
C28A C 1.2182(3) 0.1682(3) 0.2160(5) 0.225(5) Uiso 1 1 d GDU . .
C29A C 1.1765(4) 0.15179(17) 0.1875(6) 0.163(7) Uiso 0.575(8) 1 d PGDU . 1
C30A C 1.1387(3) 0.1765(2) 0.1689(5) 0.131(6) Uiso 0.575(8) 1 d PGDU . 1
O3 O 1.05197(18) 0.45586(13) 0.4435(3) 0.0829(17) Uani 1 1 d U . .
C31A C 0.8563(2) 0.3346(2) 0.0711(5) 0.112(3) Uiso 1 1 d GDU . .
C32A C 0.8597(3) 0.3293(2) 0.1566(5) 0.159(7) Uiso 0.619(8) 1 d PGDU . 1
C33A C 0.8219(4) 0.3388(3) 0.2075(3) 0.194(8) Uiso 0.619(8) 1 d PGDU . 1
C34A C 0.7808(3) 0.3537(2) 0.1728(6) 0.200(4) Uiso 1 1 d GDU . .
C35A C 0.7775(2) 0.3590(2) 0.0873(6) 0.112(5) Uiso 0.619(8) 1 d PGDU . 1
C36A C 0.8152(3) 0.3494(3) 0.0365(4) 0.137(6) Uiso 0.619(8) 1 d PGDU . 1
O1 O 1.2610(7) 0.1232(5) 0.3080(11) 0.361(11) Uiso 0.608(12) 1 d PDU . 1
C3B C 0.7383(5) 0.3650(4) 0.2367(9) 0.263 Uiso 1 1 d DU . .
C1B C 1.2635(5) 0.1418(4) 0.2380(9) 0.296 Uiso 1 1 d DU . .
O2 O 1.2965(6) 0.1520(5) 0.1806(13) 0.374(12) Uiso 0.608(12) 1 d PDU . 1
O7 O 1.11895(17) 0.50068(14) 0.5561(3) 0.1289(19) Uani 1 1 d U . .
O8 O 0.7554(5) 0.3771(5) 0.3075(9) 0.305(10) Uiso 0.638(14) 1 d PDU . 1
O9 O 0.6990(5) 0.3546(5) 0.1984(9) 0.280(8) Uiso 0.638(14) 1 d PDU . 1
C27B C 1.2006(7) 0.1914(6) 0.2793(12) 0.199(11) Uiso 0.425(8) 1 d PDU . 2
C26B C 1.1589(6) 0.2120(5) 0.2560(10) 0.146(9) Uiso 0.425(8) 1 d PDU . 2
C29B C 1.2132(10) 0.1837(9) 0.1318(13) 0.347(19) Uiso 0.425(8) 1 d PDU . 2
C30B C 1.1705(7) 0.2062(6) 0.1083(10) 0.168(11) Uiso 0.425(8) 1 d PDU . 2
O1B O 1.2531(6) 0.1048(5) 0.2227(11) 0.196(10) Uiso 0.392(12) 1 d PDU . 2
O2B O 1.2991(5) 0.1597(4) 0.2649(9) 0.138(8) Uiso 0.392(12) 1 d PDU . 2
C33B C 0.7873(7) 0.3128(6) 0.1480(13) 0.235(14) Uiso 0.381(8) 1 d PDU . 2
C32B C 0.8235(7) 0.3009(6) 0.0890(14) 0.221(14) Uiso 0.381(8) 1 d PDU . 2
C35B C 0.8073(9) 0.3827(6) 0.1357(16) 0.232(14) Uiso 0.381(8) 1 d PDU . 2
C36B C 0.8344(7) 0.3727(6) 0.0658(12) 0.131(9) Uiso 0.381(8) 1 d PDU . 2
O8B O 0.7341(7) 0.3356(6) 0.2917(12) 0.230(13) Uiso 0.362(14) 1 d PDU . 2
O9B O 0.7070(6) 0.3884(6) 0.2075(10) 0.159(10) Uiso 0.362(14) 1 d PDU . 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
O6 0.080(4) 0.078(3) 0.064(3) 0.032(3) 0.007(3) 0.002(3)
O4 0.103(5) 0.079(4) 0.070(4) 0.018(3) -0.008(3) 0.009(3)
C4B 0.104(7) 0.057(5) 0.046(5) 0.003(4) 0.010(5) 0.022(6)
C1A 0.082(6) 0.053(4) 0.074(5) -0.019(4) 0.003(4) 0.008(4)
C2A 0.059(5) 0.051(4) 0.057(5) 0.004(4) -0.002(4) -0.007(4)
C3A 0.072(6) 0.061(5) 0.067(5) -0.017(4) -0.004(4) 0.005(4)
C4A 0.066(6) 0.078(5) 0.076(5) -0.017(4) -0.012(4) 0.007(4)
C5A 0.088(6) 0.081(6) 0.089(5) -0.032(4) -0.043(5) 0.003(4)
C6A 0.086(6) 0.073(5) 0.111(7) -0.019(4) -0.043(5) 0.022(4)
Cu1 0.0836(8) 0.0528(6) 0.0490(7) 0.0001(6) 0.0002(5) -0.0024(6)
C7A 0.066(5) 0.079(5) 0.073(5) -0.022(4) -0.007(5) -0.015(4)
C8A 0.067(5) 0.118(6) 0.080(5) -0.042(4) -0.006(5) -0.015(5)
C9A 0.079(6) 0.094(6) 0.105(6) -0.047(4) -0.012(5) 0.013(5)
C10A 0.095(6) 0.057(5) 0.055(5) -0.008(3) 0.008(5) 0.010(4)
C11A 0.085(6) 0.082(6) 0.099(6) -0.037(4) -0.012(5) 0.000(5)
C12A 0.075(6) 0.110(7) 0.141(7) -0.062(5) -0.013(5) 0.013(5)
C2B 0.116(7) 0.052(5) 0.043(5) 0.005(3) 0.011(6) -0.002(5)
C13A 0.078(6) 0.052(4) 0.043(4) 0.003(3) -0.001(4) 0.006(4)
C14A 0.081(6) 0.065(5) 0.052(5) 0.009(3) 0.007(4) 0.020(4)
C15A 0.086(6) 0.061(5) 0.064(5) 0.010(4) 0.022(4) 0.012(4)
C16A 0.080(6) 0.067(5) 0.086(6) 0.022(4) 0.009(4) 0.023(4)
C17A 0.091(6) 0.089(6) 0.073(5) 0.033(4) 0.019(4) 0.027(4)
C18A 0.088(6) 0.070(5) 0.051(5) 0.025(4) 0.006(4) 0.009(4)
O5 0.097(5) 0.070(3) 0.075(3) -0.015(3) -0.002(3) 0.003(3)
C19A 0.097(6) 0.069(5) 0.070(5) 0.021(4) 0.008(5) 0.017(5)
C20A 0.077(6) 0.080(5) 0.090(6) 0.041(4) -0.019(5) -0.008(5)
C21A 0.097(6) 0.092(6) 0.078(6) 0.028(4) 0.000(5) 0.003(5)
C22A 0.103(6) 0.055(5) 0.050(5) 0.009(3) 0.005(4) 0.003(4)
C23A 0.108(6) 0.109(7) 0.095(6) 0.054(5) 0.003(5) 0.000(5)
C24A 0.098(6) 0.111(7) 0.129(7) 0.063(5) -0.008(5) 0.001(5)
C1C 0.075(7) 0.053(5) 0.050(6) -0.006(5) 0.000 0.000
O3 0.110(5) 0.065(3) 0.074(4) -0.032(3) -0.009(3) -0.003(3)
O7 0.095(4) 0.141(4) 0.151(4) -0.020(4) -0.028(3) -0.019(4)

_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
O6 C4B 1.273(8) . ?
O6 Cu1 1.948(4) 1_554 ?
O4 C4B 1.260(8) . ?
O4 Cu1 1.981(4) 5_765 ?
C4B C22A 1.559(8) . ?
C1A C2A 1.3900 . ?
C1A C6A 1.3900 . ?
C2A C3A 1.3900 . ?
C2A C1C 1.593(6) . ?
C3A C4A 1.3900 . ?
C4A C5A 1.3900 . ?
C4A C7A 1.514(4) . ?
C5A C6A 1.3900 . ?
C6A C25A 1.579(6) . ?
Cu1 O6 1.948(4) 1_556 ?
Cu1 O3 1.970(4) . ?
Cu1 O5 1.979(4) 5_766 ?
Cu1 O4 1.981(4) 5_765 ?
Cu1 O7 2.187(5) . ?
Cu1 Cu1 2.6509(18) 5_766 ?
C7A C8A 1.3900 . ?
C7A C12A 1.3900 . ?
C8A C9A 1.3900 . ?
C9A C10A 1.3900 . ?
C10A C11A 1.3900 . ?
C10A C2B 1.563(8) . ?
C11A C12A 1.3900 . ?
C2B O3 1.247(8) . ?
C2B O5 1.312(8) . ?
C13A C14A 1.3900 . ?
C13A C18A 1.3900 . ?
C13A C1C 1.574(6) . ?
C14A C15A 1.3900 . ?
C15A C16A 1.3900 . ?
C15A C19A 1.516(4) . ?
C16A C17A 1.3900 . ?
C17A C18A 1.3900 . ?
C17A C31A 1.552(6) . ?
O5 Cu1 1.979(4) 5_766 ?
C19A C20A 1.3900 . ?
C19A C24A 1.3900 . ?
C20A C21A 1.3900 . ?
C21A C22A 1.3900 . ?
C22A C23A 1.3900 . ?
C23A C24A 1.3900 . ?
C1C C13A 1.574(6) 4 ?
C1C C2A 1.593(8) 4 ?
C25A C26A 1.3900 . ?
C25A C30A 1.3900 . ?
C26A C27A 1.3900 . ?
C27A C28A 1.3900 . ?
C28A C27B 1.375(16) . ?
C28A C29A 1.3900 . ?
C28A C29B 1.457(18) . ?
C28A C1B 1.605(12) . ?
C29A C30A 1.3900 . ?
C31A C32A 1.3900 . ?
C31A C36A 1.3900 . ?
C31A C36B 1.421(14) . ?
C31A C32B 1.495(17) . ?
C32A C33A 1.3900 . ?
C33A C34A 1.3900 . ?
C34A C35B 1.366(17) . ?
C34A C35A 1.3900 . ?
C34A C33B 1.435(17) . ?
C34A C3B 1.634(11) . ?
C35A C36A 1.3900 . ?
O1 C1B 1.289(15) . ?
C3B O9B 1.277(14) . ?
C3B O8 1.303(13) . ?
C3B O9 1.328(14) . ?
C3B O8B 1.329(15) . ?
C1B O2B 1.256(13) . ?
C1B O1B 1.296(14) . ?
C1B O2 1.362(15) . ?
C27B C26B 1.425(16) . ?
C29B C30B 1.478(17) . ?
C33B C32B 1.459(17) . ?
C35B C36B 1.406(17) . ?

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
C4B O6 Cu1 121.8(5) . 1_554 ?
C4B O4 Cu1 121.7(6) . 5_765 ?
O4 C4B O6 127.6(8) . . ?
O4 C4B C22A 114.1(8) . . ?
O6 C4B C22A 118.3(8) . . ?
C2A C1A C6A 120.0 . . ?
C3A C2A C1A 120.0 . . ?
C3A C2A C1C 121.9(4) . . ?
C1A C2A C1C 118.1(4) . . ?
C2A C3A C4A 120.0 . . ?
C5A C4A C3A 120.0 . . ?
C5A C4A C7A 118.8(4) . . ?
C3A C4A C7A 121.2(4) . . ?
C4A C5A C6A 120.0 . . ?
C5A C6A C1A 120.0 . . ?
C5A C6A C25A 120.1(5) . . ?
C1A C6A C25A 119.9(5) . . ?
O6 Cu1 O3 89.8(2) 1_556 . ?
O6 Cu1 O5 90.77(19) 1_556 5_766 ?
O3 Cu1 O5 170.2(2) . 5_766 ?
O6 Cu1 O4 168.9(2) 1_556 5_765 ?
O3 Cu1 O4 89.19(19) . 5_765 ?
O5 Cu1 O4 88.34(19) 5_766 5_765 ?
O6 Cu1 O7 93.1(2) 1_556 . ?
O3 Cu1 O7 93.4(2) . . ?
O5 Cu1 O7 96.3(2) 5_766 . ?
O4 Cu1 O7 98.0(2) 5_765 . ?
O6 Cu1 Cu1 84.99(15) 1_556 5_766 ?
O3 Cu1 Cu1 85.22(16) . 5_766 ?
O5 Cu1 Cu1 85.13(16) 5_766 5_766 ?
O4 Cu1 Cu1 83.95(15) 5_765 5_766 ?
O7 Cu1 Cu1 177.66(14) . 5_766 ?
C8A C7A C12A 120.0 . . ?
C8A C7A C4A 118.4(4) . . ?
C12A C7A C4A 121.6(4) . . ?
C9A C8A C7A 120.0 . . ?
C10A C9A C8A 120.0 . . ?
C9A C10A C11A 120.0 . . ?
C9A C10A C2B 122.8(5) . . ?
C11A C10A C2B 117.2(5) . . ?
C12A C11A C10A 120.0 . . ?
C11A C12A C7A 120.0 . . ?
O3 C2B O5 130.0(8) . . ?
O3 C2B C10A 117.9(8) . . ?
O5 C2B C10A 112.1(7) . . ?
C14A C13A C18A 120.0 . . ?
C14A C13A C1C 122.1(4) . . ?
C18A C13A C1C 117.9(4) . . ?
C13A C14A C15A 120.0 . . ?
C14A C15A C16A 120.0 . . ?
C14A C15A C19A 120.8(4) . . ?
C16A C15A C19A 119.2(4) . . ?
C17A C16A C15A 120.0 . . ?
C16A C17A C18A 120.0 . . ?
C16A C17A C31A 119.8(5) . . ?
C18A C17A C31A 120.1(5) . . ?
C17A C18A C13A 120.0 . . ?
C2B O5 Cu1 119.0(5) . 5_766 ?
C20A C19A C24A 120.0 . . ?
C20A C19A C15A 118.7(4) . . ?
C24A C19A C15A 121.3(4) . . ?
C19A C20A C21A 120.0 . . ?
C22A C21A C20A 120.0 . . ?
C21A C22A C23A 120.0 . . ?
C21A C22A C4B 119.3(5) . . ?
C23A C22A C4B 120.6(5) . . ?
C24A C23A C22A 120.0 . . ?
C23A C24A C19A 120.0 . . ?
C13A C1C C13A 109.4(7) 4 . ?
C13A C1C C2A 111.7(2) 4 . ?
C13A C1C C2A 108.2(2) . . ?
C13A C1C C2A 108.2(4) 4 4 ?
C13A C1C C2A 111.7(4) . 4 ?
C2A C1C C2A 107.6(8) . 4 ?
C26A C25A C30A 120.0 . . ?
C26A C25A C6A 119.7(6) . . ?
C30A C25A C6A 120.3(6) . . ?
C27A C26A C25A 120.0 . . ?
C26A C27A C28A 120.0 . . ?
C27B C28A C29A 98.8(8) . . ?
C27B C28A C27A 52.2(8) . . ?
C29A C28A C27A 120.0 . . ?
C27B C28A C29B 116.9(13) . . ?
C29A C28A C29B 75.5(13) . . ?
C27A C28A C29B 76.3(13) . . ?
C27B C28A C1B 116.2(11) . . ?
C29A C28A C1B 123.1(9) . . ?
C27A C28A C1B 116.9(9) . . ?
C29B C28A C1B 118.7(11) . . ?
C28A C29A C30A 120.0 . . ?
C29A C30A C25A 120.0 . . ?
C2B O3 Cu1 120.6(5) . . ?
C32A C31A C36A 120.0 . . ?
C32A C31A C36B 101.7(8) . . ?
C36A C31A C36B 44.4(9) . . ?
C32A C31A C32B 75.9(8) . . ?
C36A C31A C32B 79.4(9) . . ?
C36B C31A C32B 114.3(13) . . ?
C32A C31A C17A 121.5(7) . . ?
C36A C31A C17A 118.4(7) . . ?
C36B C31A C17A 118.4(10) . . ?
C32B C31A C17A 117.1(10) . . ?
C31A C32A C33A 120.0 . . ?
C34A C33A C32A 120.0 . . ?
C35B C34A C33A 87.8(11) . . ?
C35B C34A C35A 61.0(11) . . ?
C33A C34A C35A 120.0 . . ?
C35B C34A C33B 118.9(13) . . ?
C33A C34A C33B 70.3(7) . . ?
C35A C34A C33B 81.7(8) . . ?
C35B C34A C3B 121.3(11) . . ?
C33A C34A C3B 117.2(9) . . ?
C35A C34A C3B 122.8(9) . . ?
C33B C34A C3B 119.4(11) . . ?
C34A C35A C36A 120.0 . . ?
C35A C36A C31A 120.0 . . ?
O9B C3B O8 113.3(15) . . ?
O9B C3B O9 52.9(10) . . ?
O8 C3B O9 143.5(15) . . ?
O9B C3B O8B 129.3(17) . . ?
O8 C3B O8B 71.5(12) . . ?
O9 C3B O8B 92.1(13) . . ?
O9B C3B C34A 115.5(13) . . ?
O8 C3B C34A 110.1(12) . . ?
O9 C3B C34A 105.9(12) . . ?
O8B C3B C34A 108.3(12) . . ?
O2B C1B O1 88.5(13) . . ?
O2B C1B O1B 135.1(16) . . ?
O1 C1B O1B 72.1(12) . . ?
O2B C1B O2 63.6(11) . . ?
O1 C1B O2 138.8(17) . . ?
O1B C1B O2 105.7(15) . . ?
O2B C1B C28A 117.6(12) . . ?
O1 C1B C28A 114.4(14) . . ?
O1B C1B C28A 107.3(13) . . ?
O2 C1B C28A 105.6(13) . . ?
C28A C27B C26B 112.5(15) . . ?
C30B C29B C28A 120.0(18) . . ?
C32B C33B C34A 122.1(18) . . ?
C33B C32B C31A 111.3(17) . . ?
C34A C35B C36B 119.1(18) . . ?
C35B C36B C31A 114.1(16) . . ?

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        44.39
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         0.422
_refine_diff_density_min         -0.343
_refine_diff_density_rms         0.049


data_i42d
_database_code_depnum_ccdc_archive 'CCDC 862037'
#TrackingRef 'web_deposit_cif_file_1_DeminLiu_1326207352.ZnOctaacid 2012-01-10.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34.71 H20 O8 Zn1.71'
_chemical_formula_weight         677.14

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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'

_symmetry_cell_setting           Tetragonal
_symmetry_space_group_name_H-M   I-42d

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, y, -z+3/4'
'x+1/2, -y, -z+3/4'
'-y+1/2, -x, z+3/4'
'y+1/2, x, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'-x+1, y+1/2, -z+5/4'
'x+1, -y+1/2, -z+5/4'
'-y+1, -x+1/2, z+5/4'
'y+1, x+1/2, z+5/4'

_cell_length_a                   36.3615(3)
_cell_length_b                   36.3615(3)
_cell_length_c                   34.7679(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     45968.7(10)
_cell_formula_units_Z            28
_cell_measurement_temperature    296(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    0.685
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             9624
_exptl_absorpt_coefficient_mu    0.996
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\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            6873
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0633
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.00
_diffrn_reflns_theta_max         39.97
_reflns_number_total             6873
_reflns_number_gt                5780
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
;
Refinement of 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^)+(0.0590P)^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   0.04(3)
_refine_ls_number_reflns         6873
_refine_ls_number_parameters     604
_refine_ls_number_restraints     506
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0388
_refine_ls_wR_factor_ref         0.0966
_refine_ls_wR_factor_gt          0.0933
_refine_ls_goodness_of_fit_ref   0.954
_refine_ls_restrained_S_all      0.969
_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
C107 C 0.06819(6) -0.11535(6) 0.45461(4) 0.0741(17) Uani 1 1 d GDU . .
C108 C 0.06828(6) -0.13221(6) 0.49049(5) 0.0911(19) Uani 1 1 d GU . .
H108 H 0.0629 -0.1186 0.5124 0.109 Uiso 1 1 calc R . .
C109 C 0.07647(7) -0.16943(6) 0.49361(5) 0.096(2) Uani 1 1 d GU . .
H109 H 0.0765 -0.1807 0.5176 0.115 Uiso 1 1 calc R . .
C110 C 0.08458(8) -0.18979(6) 0.46085(6) 0.092(2) Uani 1 1 d GU . .
C111 C 0.08449(7) -0.17293(5) 0.42497(5) 0.093(2) Uani 1 1 d GU . .
H111 H 0.0899 -0.1866 0.4031 0.112 Uiso 1 1 calc R . .
C112 C 0.07630(6) -0.13571(5) 0.42185(5) 0.0869(19) Uani 1 1 d GU . .
H112 H 0.0762 -0.1244 0.3978 0.104 Uiso 1 1 calc R . .
C105 C 0.06607(5) -0.01851(5) 0.41694(4) 0.0594(15) Uani 1 1 d GDU . .
C106 C 0.04264(6) -0.00115(6) 0.44279(4) 0.0530(16) Uani 1 1 d GU . .
H106 H 0.0369 0.0236 0.4396 0.064 Uiso 1 1 calc R . .
C101 C 0.02778(6) -0.02076(6) 0.47340(4) 0.0524(16) Uani 1 1 d GU . .
C102 C 0.03636(5) -0.05774(6) 0.47815(4) 0.0578(17) Uani 1 1 d GDU . .
H102 H 0.0264 -0.0709 0.4986 0.069 Uiso 1 1 calc R . .
C103 C 0.05979(5) -0.07510(6) 0.45231(4) 0.0636(16) Uani 1 1 d GDU . .
C104 C 0.07464(5) -0.05549(5) 0.42170(4) 0.0610(17) Uani 1 1 d GDU . .
H104 H 0.0903 -0.0671 0.4044 0.073 Uiso 1 1 calc R . .
C116 C 0.10440(5) 0.04361(4) 0.31988(4) 0.0734(17) Uani 1 1 d GDU . .
C117 C 0.10195(6) 0.06022(5) 0.35579(4) 0.0756(18) Uani 1 1 d GDU . .
H117 H 0.1077 0.0850 0.3586 0.091 Uiso 1 1 calc R . .
C118 C 0.09092(6) 0.03981(5) 0.38755(4) 0.0723(18) Uani 1 1 d GDU . .
H118 H 0.0893 0.0509 0.4116 0.087 Uiso 1 1 calc R . .
C113 C 0.08234(5) 0.00277(5) 0.38341(4) 0.0667(16) Uani 1 1 d GDU . .
C114 C 0.08479(4) -0.01386(5) 0.34750(4) 0.0706(18) Uani 1 1 d GDU . .
H114 H 0.0790 -0.0386 0.3447 0.085 Uiso 1 1 calc R . .
C115 C 0.09581(4) 0.00656(4) 0.31574(4) 0.0729(18) Uani 1 1 d GDU . .
H115 H 0.0974 -0.0046 0.2917 0.088 Uiso 1 1 calc R . .
C9 C 0.18831(4) 0.07330(4) 0.00101(4) 0.0565(15) Uani 1 1 d GDU . .
C14 C 0.19118(4) 0.10847(4) 0.01638(4) 0.0612(17) Uani 1 1 d GU . .
H14 H 0.1963 0.1283 0.0004 0.073 Uiso 1 1 calc R . .
C13 C 0.18643(4) 0.11394(4) 0.05564(4) 0.0668(17) Uani 1 1 d GDU . .
H13 H 0.1884 0.1375 0.0659 0.080 Uiso 1 1 calc R . .
C12 C 0.17882(4) 0.08424(4) 0.07952(4) 0.0629(16) Uani 1 1 d GDU . .
C11 C 0.17595(4) 0.04908(4) 0.06414(4) 0.0672(17) Uani 1 1 d GDU . .
H11 H 0.1709 0.0292 0.0801 0.081 Uiso 1 1 calc R . .
C10 C 0.18070(4) 0.04360(4) 0.02489(4) 0.0646(17) Uani 1 1 d GU . .
H10 H 0.1788 0.0201 0.0146 0.078 Uiso 1 1 calc R . .
C2 C 0.22458(5) 0.08605(5) -0.10099(4) 0.0319(13) Uani 1 1 d GDU . .
C3 C 0.21824(4) 0.09137(5) -0.06196(4) 0.0362(14) Uani 1 1 d GDU . .
H3 H 0.2297 0.1106 -0.0491 0.043 Uiso 1 1 calc R . .
C4 C 0.19478(4) 0.06787(5) -0.04215(4) 0.0463(14) Uani 1 1 d GDU . .
C5 C 0.17766(5) 0.03905(5) -0.06138(4) 0.0467(15) Uani 1 1 d GDU . .
H5 H 0.1620 0.0233 -0.0481 0.056 Uiso 1 1 calc R . .
C6 C 0.18399(6) 0.03374(6) -0.10041(4) 0.0410(14) Uani 1 1 d GU . .
C7 C 0.20746(6) 0.05724(6) -0.12022(4) 0.0350(14) Uani 1 1 d GDU . .
H7 H 0.2117 0.0537 -0.1463 0.042 Uiso 1 1 calc R . .
C4A C 0.27279(6) 0.19031(5) -0.05558(5) 0.0460(14) Uani 1 1 d GDU . .
C5A C 0.31039(6) 0.18592(6) -0.05000(5) 0.0482(16) Uani 1 1 d GDU . .
H5A H 0.3231 0.2019 -0.0338 0.058 Uiso 1 1 calc R . .
C6A C 0.32905(5) 0.15768(7) -0.06858(5) 0.0431(16) Uani 1 1 d GU . .
C7A C 0.31011(5) 0.13382(6) -0.09273(5) 0.0401(15) Uani 1 1 d GDU . .
H7A H 0.3226 0.1149 -0.1052 0.048 Uiso 1 1 calc R . .
C2A C 0.27251(5) 0.13821(5) -0.09831(4) 0.0343(13) Uani 1 1 d GDU . .
C3A C 0.25385(5) 0.16646(5) -0.07974(4) 0.0378(15) Uani 1 1 d GDU . .
H3A H 0.2287 0.1694 -0.0835 0.045 Uiso 1 1 calc R . .
Zn1 Zn 0.13903(2) 0.05767(2) 0.19671(2) 0.0422(3) Uani 1 1 d . . .
Zn2 Zn 0.13728(2) 0.13152(2) 0.24951(2) 0.0538(3) Uani 1 1 d . . .
Zn3 Zn 0.20476(3) 0.12318(3) 0.18793(3) 0.0624(3) Uani 1 1 d . . .
C1 C 0.2500 0.1123(2) -0.1250 0.0324(16) Uani 1 2 d SDU . .
C8 C 0.1673(2) 0.00237(18) -0.12190(19) 0.0412(17) Uani 1 1 d U . .
C15 C 0.1766(2) 0.0906(3) 0.1229(2) 0.0653(16) Uani 1 1 d DU . .
C100 C 0.0000 0.0000 0.5000 0.053(3) Uani 1 4 d SU . .
C119 C 0.1144(2) 0.0657(3) 0.2835(3) 0.0756(17) Uani 1 1 d DU . .
C200 C 0.1512(3) -0.0520(2) 0.19002(18) 0.111(2) Uani 1 1 d DU . .
C201 C 0.1239(3) -0.0703(2) 0.1801(3) 0.118(2) Uani 1 1 d DU . .
H201 H 0.1021 -0.0580 0.1747 0.142 Uiso 1 1 calc R . .
C203 C 0.1538(3) -0.1292(2) 0.1855(3) 0.108(2) Uani 1 1 d U . .
C204 C 0.1847(3) -0.1074(2) 0.1933(3) 0.114(2) Uani 1 1 d U . .
H204 H 0.2076 -0.1182 0.1969 0.137 Uiso 1 1 calc R . .
C205 C 0.1807(3) -0.0702(2) 0.1956(3) 0.117(2) Uani 1 1 d DU . .
H205 H 0.2016 -0.0567 0.2018 0.141 Uiso 1 1 calc R . .
C206 C 0.1473(3) -0.0111(3) 0.1936(3) 0.113(2) Uani 1 1 d DU . .
C300 C 0.0584(2) 0.1369(2) 0.1607(2) 0.0610(16) Uani 1 1 d DU . .
C301 C 0.04803(19) 0.1725(2) 0.1660(2) 0.0629(17) Uani 1 1 d DU . .
H301 H 0.0615 0.1872 0.1827 0.075 Uiso 1 1 calc R . .
C302 C 0.01757(19) 0.1874(2) 0.1470(2) 0.063(2) Uani 1 1 d DU . .
H302 H 0.0109 0.2117 0.1518 0.075 Uiso 1 1 calc R . .
C303 C 0.0104(2) 0.1319(2) 0.1144(2) 0.068(2) Uani 1 1 d DU . .
H303 H -0.0010 0.1181 0.0952 0.082 Uiso 1 1 calc R . .
C304 C 0.0392(2) 0.1167(2) 0.1345(2) 0.0652(18) Uani 1 1 d DU . .
H304 H 0.0457 0.0923 0.1301 0.078 Uiso 1 1 calc R . .
C305 C 0.0887(2) 0.1208(2) 0.1813(2) 0.0620(16) Uani 1 1 d DU . .
C500 C 0.2445(2) 0.2355(2) 0.2354(2) 0.078(2) Uani 1 1 d DU . .
H500 H 0.2513 0.2274 0.2110 0.093 Uiso 1 1 calc R . .
C501 C 0.2172(2) 0.2168(2) 0.2552(2) 0.0729(18) Uani 1 1 d DU . .
C502 C 0.1985(2) 0.1843(2) 0.2396(3) 0.0726(17) Uani 1 1 d DU . .
C9A C 0.2531(2) 0.22244(19) -0.0380(2) 0.0593(16) Uani 1 1 d DU . .
C10A C 0.22639(19) 0.2404(2) -0.0573(2) 0.0676(18) Uani 1 1 d DU . .
H10A H 0.2196 0.2324 -0.0816 0.081 Uiso 1 1 calc R . .
C11A C 0.2088(2) 0.2708(2) -0.0412(2) 0.069(2) Uani 1 1 d DU . .
H11A H 0.1910 0.2830 -0.0554 0.083 Uiso 1 1 calc R . .
C14A C 0.26176(19) 0.2346(2) -0.0004(2) 0.0690(19) Uani 1 1 d DU . .
H14A H 0.2793 0.2222 0.0140 0.083 Uiso 1 1 calc R . .
O1 O 0.1006(2) 0.16870(17) 0.2777(2) 0.142(3) Uani 1 1 d . . .
H1 H 0.0890 0.1577 0.2943 0.212 Uiso 1 1 calc R . .
O119 O 0.11308(14) 0.05060(13) 0.25295(14) 0.0757(15) Uani 1 1 d DU . .
O120 O 0.12559(15) 0.09704(14) 0.29092(13) 0.0785(15) Uani 1 1 d DU . .
O123 O 0.17284(11) 0.09426(10) 0.22105(11) 0.0460(12) Uani 1 1 d . . .
O206 O 0.11918(19) 0.00506(13) 0.18258(17) 0.1123(19) Uani 1 1 d DU . .
O207 O 0.17397(19) 0.00652(15) 0.20782(18) 0.1170(19) Uani 1 1 d DU . .
O305 O 0.09596(12) 0.08715(13) 0.17634(12) 0.0611(13) Uani 1 1 d DU . .
O306 O 0.10736(12) 0.14064(12) 0.20336(13) 0.0650(14) Uani 1 1 d DU . .
O502 O 0.20806(13) 0.17329(12) 0.20650(14) 0.0703(14) Uani 1 1 d DU . .
O503 O 0.17474(14) 0.16944(13) 0.25997(14) 0.0733(15) Uani 1 1 d DU . .
O15A O 0.16587(14) 0.06287(13) 0.14180(12) 0.0698(14) Uani 1 1 d DU . .
O15B O 0.18532(13) 0.12021(13) 0.13561(12) 0.0649(14) Uani 1 1 d DU . .
C202 C 0.1246(3) -0.1111(2) 0.1767(3) 0.116(2) Uani 1 1 d U . .
H202 H 0.1039 -0.1236 0.1681 0.139 Uiso 1 1 calc R . .
O889 O 0.25457(14) 0.10582(17) 0.18506(18) 0.1063(19) Uani 1 1 d U A .
C888 C 0.2705(3) 0.0939(3) 0.2144(3) 0.108(2) Uani 1 1 d DU . .
O890 O 0.2530(3) 0.0845(4) 0.2431(3) 0.118(3) Uani 0.662(14) 1 d PDU A 1
H890 H 0.2316 0.0915 0.2411 0.176 Uiso 0.662(14) 1 calc PR A 1
O891 O 0.2598(6) 0.1113(7) 0.2424(5) 0.118(3) Uani 0.338(14) 1 d PDU A 2
H891 H 0.2373 0.1130 0.2418 0.176 Uiso 0.338(14) 1 calc PR A 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
C107 0.115(3) 0.051(3) 0.056(3) 0.009(3) 0.020(3) 0.021(3)
C108 0.138(4) 0.065(4) 0.070(4) 0.007(4) 0.022(4) 0.027(4)
C109 0.150(4) 0.065(4) 0.074(4) 0.009(4) 0.024(4) 0.024(4)
C110 0.147(4) 0.058(4) 0.070(4) 0.005(3) 0.023(4) 0.026(4)
C111 0.145(4) 0.060(4) 0.073(4) 0.001(4) 0.018(4) 0.024(4)
C112 0.132(4) 0.060(4) 0.069(4) 0.010(4) 0.017(4) 0.021(4)
C105 0.088(3) 0.047(3) 0.044(3) 0.003(3) 0.019(3) -0.001(3)
C106 0.080(4) 0.042(3) 0.037(3) 0.001(3) 0.014(3) 0.002(3)
C101 0.070(3) 0.052(3) 0.035(3) 0.001(3) 0.007(3) 0.003(3)
C102 0.081(4) 0.053(3) 0.040(3) 0.006(3) 0.011(3) 0.008(3)
C103 0.094(3) 0.050(3) 0.047(3) 0.009(3) 0.017(3) 0.011(3)
C104 0.086(4) 0.048(3) 0.049(3) 0.001(3) 0.021(3) 0.008(3)
C116 0.109(3) 0.062(3) 0.049(3) 0.000(3) 0.024(3) -0.020(3)
C117 0.116(4) 0.063(4) 0.048(4) 0.000(3) 0.022(4) -0.021(3)
C118 0.110(4) 0.062(4) 0.045(3) -0.001(3) 0.027(3) -0.017(4)
C113 0.100(3) 0.055(3) 0.045(3) 0.001(3) 0.025(3) -0.010(3)
C114 0.105(4) 0.060(4) 0.047(3) 0.003(3) 0.026(3) -0.019(3)
C115 0.108(4) 0.062(4) 0.049(3) 0.001(3) 0.021(3) -0.018(3)
C9 0.078(3) 0.055(3) 0.037(3) -0.003(3) 0.013(3) -0.014(3)
C14 0.086(4) 0.056(3) 0.041(3) -0.002(3) 0.015(3) -0.016(3)
C13 0.092(4) 0.057(3) 0.051(3) -0.006(3) 0.015(3) -0.015(3)
C12 0.095(3) 0.053(3) 0.041(3) -0.007(3) 0.018(3) -0.010(3)
C11 0.098(4) 0.061(3) 0.042(3) -0.004(3) 0.018(3) -0.017(3)
C10 0.092(4) 0.060(4) 0.041(3) -0.004(3) 0.015(3) -0.014(3)
C2 0.032(3) 0.033(3) 0.031(3) -0.002(2) 0.008(3) -0.003(2)
C3 0.047(3) 0.034(3) 0.028(3) -0.006(3) 0.008(3) -0.006(3)
C4 0.061(3) 0.047(3) 0.031(3) -0.007(3) 0.012(3) -0.013(3)
C5 0.060(3) 0.043(3) 0.037(3) -0.006(3) 0.010(3) -0.014(3)
C6 0.050(3) 0.039(3) 0.034(3) -0.006(3) 0.008(3) -0.014(3)
C7 0.038(3) 0.038(3) 0.029(3) -0.002(3) 0.006(3) -0.007(2)
C4A 0.034(3) 0.047(3) 0.057(3) -0.013(3) -0.002(3) 0.012(3)
C5A 0.034(3) 0.048(3) 0.063(3) -0.017(3) -0.002(3) 0.006(3)
C6A 0.028(3) 0.047(4) 0.055(3) -0.018(3) -0.004(3) 0.003(3)
C7A 0.029(3) 0.044(3) 0.048(3) -0.011(3) -0.002(3) 0.008(3)
C2A 0.025(3) 0.040(3) 0.039(3) -0.005(2) 0.002(3) 0.001(3)
C3A 0.023(3) 0.045(3) 0.045(3) -0.004(3) 0.001(3) 0.004(3)
Zn1 0.0533(7) 0.0310(6) 0.0425(6) 0.0023(5) -0.0010(5) 0.0050(5)
Zn2 0.0596(7) 0.0506(7) 0.0512(6) -0.0005(5) 0.0007(6) -0.0107(5)
Zn3 0.0562(7) 0.0712(8) 0.0597(7) -0.0177(6) 0.0076(6) -0.0069(6)
C1 0.024(4) 0.038(4) 0.036(4) 0.000 0.003(3) 0.000
C8 0.048(4) 0.039(4) 0.037(4) -0.005(3) 0.011(4) -0.020(4)
C15 0.100(3) 0.054(4) 0.042(3) -0.006(3) 0.021(3) -0.006(3)
C100 0.063(4) 0.063(4) 0.032(5) 0.000 0.000 0.000
C119 0.114(3) 0.068(4) 0.045(3) -0.001(3) 0.021(3) -0.021(3)
C200 0.158(5) 0.037(4) 0.137(4) -0.009(4) -0.030(4) 0.013(3)
C201 0.159(5) 0.047(4) 0.147(4) -0.014(4) -0.035(4) 0.018(4)
C203 0.148(6) 0.036(4) 0.139(5) -0.018(4) -0.049(5) 0.017(4)
C204 0.159(6) 0.040(4) 0.143(5) -0.014(4) -0.048(4) 0.009(4)
C205 0.166(5) 0.044(4) 0.141(4) -0.008(4) -0.041(4) 0.012(4)
C206 0.165(5) 0.040(4) 0.133(4) -0.009(3) -0.010(4) 0.013(3)
C300 0.059(3) 0.050(3) 0.074(3) -0.010(3) -0.032(3) 0.022(3)
C301 0.060(4) 0.053(4) 0.075(4) -0.011(4) -0.034(3) 0.017(3)
C302 0.058(5) 0.055(4) 0.075(4) -0.008(4) -0.029(4) 0.021(4)
C303 0.072(5) 0.049(5) 0.084(5) -0.018(4) -0.029(4) 0.020(4)
C304 0.069(4) 0.047(4) 0.080(4) -0.016(3) -0.031(3) 0.024(3)
C305 0.057(3) 0.054(4) 0.075(3) -0.008(3) -0.024(3) 0.020(3)
C500 0.091(5) 0.065(5) 0.077(5) -0.041(4) 0.019(4) -0.020(4)
C501 0.084(4) 0.058(4) 0.076(4) -0.034(4) 0.015(4) -0.021(4)
C502 0.084(4) 0.058(3) 0.076(4) -0.027(3) 0.014(3) -0.020(3)
C9A 0.046(3) 0.061(3) 0.071(3) -0.019(3) -0.012(3) 0.017(3)
C10A 0.058(4) 0.067(4) 0.077(4) -0.024(4) -0.016(3) 0.016(3)
C11A 0.057(4) 0.069(5) 0.082(5) -0.022(4) -0.021(4) 0.022(4)
C14A 0.054(4) 0.071(4) 0.082(4) -0.019(4) -0.022(4) 0.027(4)
O1 0.133(6) 0.127(6) 0.165(7) -0.035(5) 0.077(5) 0.001(5)
O119 0.113(3) 0.074(3) 0.040(3) -0.003(3) 0.020(3) -0.031(3)
O120 0.121(4) 0.068(3) 0.047(3) 0.008(3) 0.019(3) -0.018(3)
O123 0.055(3) 0.043(3) 0.040(3) 0.012(2) 0.002(2) -0.021(2)
O206 0.169(5) 0.040(3) 0.128(4) -0.002(3) 0.006(4) 0.024(3)
O207 0.171(5) 0.040(3) 0.140(4) -0.014(3) -0.010(4) 0.014(3)
O305 0.056(3) 0.056(3) 0.071(3) -0.006(3) -0.022(2) 0.021(3)
O306 0.056(3) 0.058(3) 0.081(3) -0.004(3) -0.034(3) 0.021(3)
O502 0.091(3) 0.050(3) 0.070(3) -0.024(3) 0.012(3) -0.024(3)
O503 0.081(4) 0.063(3) 0.077(4) -0.031(3) 0.022(3) -0.026(3)
O15A 0.110(4) 0.061(3) 0.038(3) -0.003(3) 0.029(3) -0.004(3)
O15B 0.105(3) 0.050(3) 0.040(3) -0.012(3) 0.011(3) -0.010(3)
C202 0.156(6) 0.045(4) 0.147(5) -0.013(4) -0.043(5) 0.019(4)
O889 0.044(4) 0.160(5) 0.115(5) 0.006(4) 0.005(3) 0.027(3)
C888 0.045(5) 0.166(6) 0.113(6) 0.015(5) 0.013(4) 0.033(4)
O890 0.048(4) 0.179(7) 0.126(5) 0.028(6) 0.026(4) 0.032(5)
O891 0.048(4) 0.179(7) 0.126(5) 0.028(6) 0.026(4) 0.032(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
C107 C108 1.3900 . ?
C107 C112 1.3900 . ?
C107 C103 1.4974 . ?
C108 C109 1.3900 . ?
C109 C110 1.3900 . ?
C110 C111 1.3900 . ?
C110 C888 1.489(10) 16_444 ?
C111 C112 1.3900 . ?
C105 C104 1.3900 . ?
C105 C106 1.3901 . ?
C105 C113 1.5192 . ?
C106 C101 1.3900 . ?
C101 C102 1.3901 . ?
C101 C100 1.5639(18) . ?
C102 C103 1.3897 . ?
C103 C104 1.3903 . ?
C116 C117 1.3900 . ?
C116 C115 1.3902 . ?
C116 C119 1.542(8) . ?
C117 C118 1.3898 . ?
C118 C113 1.3900 . ?
C113 C114 1.3900 . ?
C114 C115 1.3899 . ?
C9 C14 1.3897 . ?
C9 C10 1.3899 . ?
C9 C4 1.5317 . ?
C14 C13 1.3900 . ?
C13 C12 1.3900 . ?
C12 C11 1.3898 . ?
C12 C15 1.529(8) . ?
C11 C10 1.3900 . ?
C2 C3 1.3899 . ?
C2 C7 1.3900 . ?
C2 C1 1.569(5) . ?
C3 C4 1.3902 . ?
C4 C5 1.3899 . ?
C5 C6 1.3901 . ?
C6 C7 1.3900 . ?
C6 C8 1.492(7) . ?
C4A C3A 1.3900 . ?
C4A C5A 1.3900 . ?
C4A C9A 1.499(7) . ?
C5A C6A 1.3900 . ?
C6A C7A 1.3898 . ?
C6A C203 1.530(9) 8_554 ?
C7A C2A 1.3902 . ?
C2A C3A 1.3900 . ?
C2A C1 1.556(5) . ?
Zn1 O123 1.999(4) . ?
Zn1 O305 2.026(4) . ?
Zn1 O206 2.103(5) . ?
Zn1 O15A 2.152(4) . ?
Zn1 O119 2.186(5) . ?
Zn1 O207 2.285(6) . ?
Zn2 O120 1.956(5) . ?
Zn2 O306 1.967(4) . ?
Zn2 O503 1.972(5) . ?
Zn2 O123 2.118(4) . ?
Zn2 O1 2.137(5) . ?
Zn3 O889 1.920(5) . ?
Zn3 O502 1.937(4) . ?
Zn3 O123 1.944(4) . ?
Zn3 O15B 1.955(4) . ?
C1 C2A 1.556(5) 5_554 ?
C1 C2 1.569(5) 5_554 ?
C8 C302 1.350(8) 3 ?
C8 C303 1.393(8) 3 ?
C15 O15B 1.207(8) . ?
C15 O15A 1.263(8) . ?
C100 C101 1.5639(19) 4_556 ?
C100 C101 1.5639(17) 2 ?
C100 C101 1.5639(19) 3_556 ?
C119 O119 1.195(8) . ?
C119 O120 1.238(8) . ?
C200 C201 1.246(11) . ?
C200 C205 1.274(11) . ?
C200 C206 1.498(11) . ?
C201 C202 1.490(10) . ?
C203 C202 1.286(11) . ?
C203 C204 1.401(11) . ?
C203 C6A 1.530(9) 16_444 ?
C204 C205 1.364(10) . ?
C206 O206 1.238(9) . ?
C206 O207 1.265(9) . ?
C300 C301 1.360(8) . ?
C300 C304 1.362(8) . ?
C300 C305 1.440(9) . ?
C301 C302 1.400(8) . ?
C302 C8 1.350(8) 4 ?
C303 C304 1.376(8) . ?
C303 C8 1.393(8) 4 ?
C305 O305 1.263(8) . ?
C305 O306 1.252(8) . ?
C500 C14A 1.358(8) 14_454 ?
C500 C501 1.389(9) . ?
C501 C11A 1.365(9) 14_454 ?
C501 C502 1.467(10) . ?
C502 O503 1.241(8) . ?
C502 O502 1.266(8) . ?
C9A C10A 1.350(8) . ?
C9A C14A 1.415(8) . ?
C10A C11A 1.394(8) . ?
C11A C501 1.365(9) 14_454 ?
C14A C500 1.358(8) 14_454 ?
O889 C888 1.251(10) . ?
C888 O890 1.232(8) . ?
C888 O891 1.225(9) . ?
C888 C110 1.489(10) 8_554 ?

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
C108 C107 C112 120.0 . . ?
C108 C107 C103 118.7 . . ?
C112 C107 C103 121.3 . . ?
C109 C108 C107 120.0 . . ?
C108 C109 C110 120.0 . . ?
C109 C110 C111 120.0 . . ?
C109 C110 C888 119.8(4) . 16_444 ?
C111 C110 C888 120.2(4) . 16_444 ?
C112 C111 C110 120.0 . . ?
C111 C112 C107 120.0 . . ?
C104 C105 C106 120.0 . . ?
C104 C105 C113 119.8 . . ?
C106 C105 C113 120.2 . . ?
C101 C106 C105 120.0 . . ?
C106 C101 C102 120.0 . . ?
C106 C101 C100 117.14(8) . . ?
C102 C101 C100 122.78(8) . . ?
C103 C102 C101 120.0 . . ?
C102 C103 C104 120.0 . . ?
C102 C103 C107 122.3 . . ?
C104 C103 C107 117.6 . . ?
C105 C104 C103 120.0 . . ?
C117 C116 C115 120.0 . . ?
C117 C116 C119 121.8(4) . . ?
C115 C116 C119 118.2(4) . . ?
C118 C117 C116 120.0 . . ?
C117 C118 C113 120.0 . . ?
C114 C113 C118 120.0 . . ?
C114 C113 C105 119.5 . . ?
C118 C113 C105 120.1 . . ?
C115 C114 C113 120.0 . . ?
C114 C115 C116 120.0 . . ?
C14 C9 C10 120.0 . . ?
C14 C9 C4 118.9 . . ?
C10 C9 C4 121.0 . . ?
C9 C14 C13 120.0 . . ?
C12 C13 C14 120.0 . . ?
C11 C12 C13 120.0 . . ?
C11 C12 C15 120.9(4) . . ?
C13 C12 C15 118.9(4) . . ?
C12 C11 C10 120.0 . . ?
C9 C10 C11 120.0 . . ?
C3 C2 C7 120.0 . . ?
C3 C2 C1 122.19(16) . . ?
C7 C2 C1 117.78(15) . . ?
C2 C3 C4 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 C9 120.0 . . ?
C3 C4 C9 120.0 . . ?
C4 C5 C6 120.0 . . ?
C7 C6 C5 120.0 . . ?
C7 C6 C8 118.1(3) . . ?
C5 C6 C8 121.8(3) . . ?
C2 C7 C6 120.0 . . ?
C3A C4A C5A 120.0 . . ?
C3A C4A C9A 119.7(3) . . ?
C5A C4A C9A 120.1(3) . . ?
C6A C5A C4A 120.0 . . ?
C7A C6A C5A 120.0 . . ?
C7A C6A C203 119.3(4) . 8_554 ?
C5A C6A C203 120.6(4) . 8_554 ?
C6A C7A C2A 120.0 . . ?
C3A C2A C7A 120.0 . . ?
C3A C2A C1 117.92(16) . . ?
C7A C2A C1 122.08(16) . . ?
C4A C3A C2A 120.0 . . ?
O123 Zn1 O305 105.73(18) . . ?
O123 Zn1 O206 156.2(2) . . ?
O305 Zn1 O206 97.7(2) . . ?
O123 Zn1 O15A 92.19(17) . . ?
O305 Zn1 O15A 89.66(19) . . ?
O206 Zn1 O15A 91.6(2) . . ?
O123 Zn1 O119 88.00(17) . . ?
O305 Zn1 O119 92.36(19) . . ?
O206 Zn1 O119 87.3(2) . . ?
O15A Zn1 O119 177.8(2) . . ?
O123 Zn1 O207 97.4(2) . . ?
O305 Zn1 O207 156.9(2) . . ?
O206 Zn1 O207 59.3(2) . . ?
O15A Zn1 O207 88.2(2) . . ?
O119 Zn1 O207 89.6(2) . . ?
O120 Zn2 O306 126.0(2) . . ?
O120 Zn2 O503 117.6(2) . . ?
O306 Zn2 O503 114.5(2) . . ?
O120 Zn2 O123 93.81(18) . . ?
O306 Zn2 O123 93.68(17) . . ?
O503 Zn2 O123 96.42(18) . . ?
O120 Zn2 O1 86.1(2) . . ?
O306 Zn2 O1 85.5(3) . . ?
O503 Zn2 O1 84.5(3) . . ?
O123 Zn2 O1 179.0(3) . . ?
O889 Zn3 O502 105.6(2) . . ?
O889 Zn3 O123 114.6(2) . . ?
O502 Zn3 O123 110.39(19) . . ?
O889 Zn3 O15B 105.9(2) . . ?
O502 Zn3 O15B 112.6(2) . . ?
O123 Zn3 O15B 107.78(19) . . ?
C2A C1 C2A 105.4(5) 5_554 . ?
C2A C1 C2 112.1 5_554 . ?
C2A C1 C2 111.16(8) . . ?
C2A C1 C2 111.16(9) 5_554 5_554 ?
C2A C1 C2 112.08(6) . 5_554 ?
C2 C1 C2 105.1(4) . 5_554 ?
C302 C8 C303 116.3(6) 3 3 ?
C302 C8 C6 120.9(6) 3 . ?
C303 C8 C6 122.4(6) 3 . ?
O15B C15 O15A 127.1(8) . . ?
O15B C15 C12 118.7(7) . . ?
O15A C15 C12 114.2(7) . . ?
C101 C100 C101 110.47(7) 4_556 . ?
C101 C100 C101 110.47(8) 4_556 2 ?
C101 C100 C101 107.48(15) . 2 ?
C101 C100 C101 107.48(16) 4_556 3_556 ?
C101 C100 C101 110.47(8) . 3_556 ?
C101 C100 C101 110.47(9) 2 3_556 ?
O119 C119 O120 128.4(8) . . ?
O119 C119 C116 118.7(8) . . ?
O120 C119 C116 112.7(7) . . ?
C201 C200 C205 115.8(10) . . ?
C201 C200 C206 118.5(11) . . ?
C205 C200 C206 125.7(11) . . ?
C200 C201 C202 122.7(10) . . ?
C202 C203 C204 114.6(9) . . ?
C202 C203 C6A 124.2(8) . 16_444 ?
C204 C203 C6A 120.4(8) . 16_444 ?
C205 C204 C203 119.3(9) . . ?
C200 C205 C204 126.6(10) . . ?
O206 C206 O207 120.9(9) . . ?
O206 C206 C200 121.7(10) . . ?
O207 C206 C200 117.4(10) . . ?
C301 C300 C304 117.5(7) . . ?
C301 C300 C305 122.0(7) . . ?
C304 C300 C305 120.5(7) . . ?
C300 C301 C302 121.6(7) . . ?
C8 C302 C301 121.3(7) 4 . ?
C304 C303 C8 122.0(7) . 4 ?
C303 C304 C300 120.9(7) . . ?
O305 C305 O306 122.0(8) . . ?
O305 C305 C300 119.0(8) . . ?
O306 C305 C300 119.1(8) . . ?
C14A C500 C501 122.1(7) 14_454 . ?
C11A C501 C500 116.9(7) 14_454 . ?
C11A C501 C502 120.2(8) 14_454 . ?
C500 C501 C502 122.9(8) . . ?
O503 C502 O502 125.0(8) . . ?
O503 C502 C501 117.4(8) . . ?
O502 C502 C501 117.6(8) . . ?
C10A C9A C14A 117.8(7) . . ?
C10A C9A C4A 121.2(6) . . ?
C14A C9A C4A 121.0(6) . . ?
C9A C10A C11A 121.0(7) . . ?
C501 C11A C10A 121.9(7) 14_454 . ?
C500 C14A C9A 120.3(7) 14_454 . ?
C119 O119 Zn1 136.2(6) . . ?
C119 O120 Zn2 120.5(5) . . ?
Zn3 O123 Zn1 118.45(19) . . ?
Zn3 O123 Zn2 107.18(18) . . ?
Zn1 O123 Zn2 104.36(18) . . ?
C206 O206 Zn1 94.4(6) . . ?
C206 O207 Zn1 85.4(6) . . ?
C305 O305 Zn1 128.7(5) . . ?
C305 O306 Zn2 134.6(5) . . ?
C502 O502 Zn3 125.6(5) . . ?
C502 O503 Zn2 132.8(5) . . ?
C15 O15A Zn1 132.1(5) . . ?
C15 O15B Zn3 119.0(5) . . ?
C203 C202 C201 120.4(9) . . ?
C888 O889 Zn3 120.5(6) . . ?
O889 C888 O890 121.2(10) . . ?
O889 C888 O891 108.8(15) . . ?
O890 C888 O891 48.3(11) . . ?
O889 C888 C110 117.3(8) . 8_554 ?
O890 C888 C110 120.4(10) . 8_554 ?
O891 C888 C110 119.4(13) . 8_554 ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        39.97
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.199
_refine_diff_density_min         -0.156
_refine_diff_density_rms         0.033