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

#######################################################################
#
#                 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
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data_p12_032cu

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C23 H17 N O10 Zn2'
_chemical_formula_sum            'C23 H17 N O10 Zn2'
_chemical_formula_weight         598.12

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0026 0.0014 '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 0.0052 0.0029 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0094 0.0053 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.3104 1.2943 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Cubic
_symmetry_space_group_name_H-M   Fd-3c

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

_cell_length_a                   62.779(7)
_cell_length_b                   62.779(7)
_cell_length_c                   62.779(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     247422.4(49)
_cell_formula_units_Z            192
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    465744
_cell_measurement_theta_min      1.22
_cell_measurement_theta_max      24.00

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.50
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.771
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             57984
_exptl_absorpt_coefficient_mu    0.785
_exptl_absorpt_correction_type   Multi-scans
_exptl_absorpt_correction_T_min  0.6949
_exptl_absorpt_correction_T_max  0.6949
_exptl_absorpt_process_details   'HKL3000 Scalepack'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.67000
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         'PLSII 2D bending magnet'
_diffrn_radiation_monochromator  'Si(111) double crystal monochromator'
_diffrn_measurement_device_type  'ADSC Q210 CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            356572
_diffrn_reflns_av_R_equivalents  0.0538
_diffrn_reflns_av_sigmaI/netI    0.0133
_diffrn_reflns_limit_h_min       -75
_diffrn_reflns_limit_h_max       76
_diffrn_reflns_limit_k_min       -75
_diffrn_reflns_limit_k_max       76
_diffrn_reflns_limit_l_min       -74
_diffrn_reflns_limit_l_max       72
_diffrn_reflns_theta_min         1.22
_diffrn_reflns_theta_max         24.00
_reflns_number_total             9637
_reflns_number_gt                6813
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'PAL ADSC Quantum-210 ADX Program'
_computing_cell_refinement       HKL3000
_computing_data_reduction        HKL3000
_computing_structure_solution    'Bruker SHELXTL-XS'
_computing_structure_refinement  'Bruker SHELXTL-XL'
_computing_molecular_graphics    'Diamond 3'
_computing_publication_material  WinGX

_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^)+(0.2000P)^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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9637
_refine_ls_number_parameters     298
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1064
_refine_ls_R_factor_gt           0.0850
_refine_ls_wR_factor_ref         0.3095
_refine_ls_wR_factor_gt          0.2807
_refine_ls_goodness_of_fit_ref   1.188
_refine_ls_restrained_S_all      1.188
_refine_ls_shift/su_max          0.002
_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
Zn1 Zn 0.668532(9) 0.288606(8) 0.034656(11) 0.1480(3) Uani 1 1 d . . .
Zn2 Zn 0.630794(11) 0.326385(10) 0.045467(13) 0.1746(4) Uani 1 1 d . . .
O1 O 0.66141(5) 0.29754(4) 0.00645(6) 0.1536(12) Uani 1 1 d . . .
O2 O 0.63684(7) 0.32126(8) 0.01486(7) 0.2011(18) Uani 1 1 d . . .
O3 O 0.59891(6) 0.36104(7) -0.03947(8) 0.1943(17) Uani 1 1 d . . .
O4 O 0.60604(8) 0.35708(9) -0.07180(10) 0.233(2) Uani 1 1 d . . .
O5 O 0.66353(5) 0.30736(6) -0.09314(7) 0.1671(12) Uani 1 1 d . . .
O6 O 0.68586(5) 0.29696(7) -0.06758(6) 0.1747(14) Uani 1 1 d . . .
C1 C 0.64557(7) 0.31840(7) -0.02158(9) 0.1433(15) Uani 1 1 d . . .
C2 C 0.62916(8) 0.33267(7) -0.02674(10) 0.1502(16) Uani 1 1 d . . .
H2 H 0.6201 0.3384 -0.0160 0.180 Uiso 1 1 calc R . .
C3 C 0.62666(8) 0.33794(9) -0.04750(11) 0.1576(17) Uani 1 1 d . . .
C4 C 0.63894(7) 0.32879(7) -0.06345(10) 0.1557(18) Uani 1 1 d . . .
H4 H 0.6364 0.3320 -0.0780 0.187 Uiso 1 1 calc R . .
C5 C 0.65558(6) 0.31435(7) -0.05754(9) 0.1436(15) Uani 1 1 d . . .
C6 C 0.65850(6) 0.31009(7) -0.03616(9) 0.1347(14) Uani 1 1 d . . .
H6 H 0.6699 0.3011 -0.0318 0.162 Uiso 1 1 calc R . .
C7 C 0.64787(8) 0.31183(9) 0.00162(12) 0.176(2) Uani 1 1 d . . .
C8 C 0.60940(10) 0.35299(10) -0.05381(13) 0.177(2) Uani 1 1 d . . .
C9 C 0.66969(7) 0.30557(8) -0.07393(10) 0.1583(18) Uani 1 1 d . . .
O7 O 0.61635(6) 0.30089(7) 0.05262(8) 0.2015(17) Uani 1 1 d . . .
O8 O 0.64438(8) 0.28042(6) 0.05235(7) 0.1872(14) Uani 1 1 d . . .
C10 C 0.61139(10) 0.26451(10) 0.05560(12) 0.183(2) Uani 1 1 d . . .
C11 C 0.61977(12) 0.24471(11) 0.05148(12) 0.187(2) Uani 1 1 d . . .
H11 H 0.6345 0.2430 0.0482 0.224 Uiso 1 1 calc R . .
C12 C 0.60660(15) 0.22777(14) 0.05217(13) 0.204(3) Uani 1 1 d . . .
H12 H 0.6118 0.2143 0.0476 0.245 Uiso 1 1 calc R . .
C13 C 0.58613(16) 0.22929(13) 0.05914(14) 0.210(3) Uani 1 1 d . . .
C14 C 0.57738(14) 0.24883(16) 0.06454(19) 0.250(4) Uani 1 1 d . . .
H14 H 0.5629 0.2503 0.0686 0.300 Uiso 1 1 calc R . .
C15 C 0.59076(14) 0.26566(14) 0.06361(17) 0.239(4) Uani 1 1 d . . .
H15 H 0.5858 0.2790 0.0687 0.287 Uiso 1 1 calc R . .
C16 C 0.62470(10) 0.28326(10) 0.05312(11) 0.170(2) Uani 1 1 d . . .
C17 C 0.56944(15) 0.21067(16) 0.0578(2) 0.228(3) Uani 1 1 d . . .
O9 O 0.69069(5) 0.26797(4) 0.04110(5) 0.1428(10) Uani 1 1 d . . .
O10 O 0.66956(5) 0.24880(5) 0.02016(6) 0.1711(14) Uani 1 1 d . . .
C18 C 0.5541(2) 0.20784(19) 0.07153(17) 0.233(4) Uani 1 1 d . . .
H18 H 0.5532 0.2171 0.0835 0.279 Uiso 1 1 calc R . .
C19 C 0.70253(5) 0.23375(5) 0.03216(5) 0.1018(8) Uani 1 1 d . . .
C20 C 0.70250(5) 0.21828(5) 0.01662(5) 0.1005(8) Uani 1 1 d . . .
H20 H 0.6917 0.2185 0.0060 0.121 Uiso 1 1 calc R . .
C21 C 0.68637(6) 0.25179(7) 0.03047(7) 0.1312(13) 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
Zn1 0.1377(4) 0.1053(4) 0.2010(6) -0.0374(3) -0.0504(3) 0.0450(3)
Zn2 0.1665(6) 0.1339(5) 0.2234(7) -0.0348(4) -0.0417(5) 0.0728(4)
O1 0.152(2) 0.1177(17) 0.191(3) -0.0358(18) -0.045(2) 0.0535(17)
O2 0.185(3) 0.229(4) 0.189(3) -0.016(3) -0.003(3) 0.118(3)
O3 0.151(3) 0.178(3) 0.254(4) 0.034(3) 0.025(3) 0.082(3)
O4 0.213(4) 0.240(5) 0.246(5) -0.005(4) -0.050(4) 0.122(4)
O5 0.124(2) 0.178(3) 0.200(3) -0.020(2) -0.052(2) 0.0408(19)
O6 0.1077(18) 0.234(4) 0.182(3) -0.050(3) -0.0440(18) 0.060(2)
C1 0.128(3) 0.128(3) 0.174(4) -0.036(3) -0.043(3) 0.043(2)
C2 0.131(3) 0.137(3) 0.183(4) -0.018(3) -0.020(3) 0.042(3)
C3 0.119(3) 0.155(4) 0.199(5) -0.014(3) -0.023(3) 0.048(3)
C4 0.119(3) 0.133(3) 0.215(5) -0.018(3) -0.044(3) 0.042(2)
C5 0.103(2) 0.138(3) 0.190(4) -0.035(3) -0.038(3) 0.027(2)
C6 0.095(2) 0.122(3) 0.187(4) -0.033(3) -0.035(2) 0.0236(19)
C7 0.128(3) 0.161(4) 0.240(6) -0.075(4) -0.051(4) 0.054(3)
C8 0.152(4) 0.170(5) 0.208(6) 0.020(4) -0.019(4) 0.064(4)
C9 0.115(3) 0.165(4) 0.194(5) -0.042(3) -0.051(3) 0.046(3)
O7 0.152(3) 0.183(3) 0.269(5) -0.008(3) -0.010(3) 0.054(3)
O8 0.186(4) 0.152(3) 0.223(4) 0.011(2) -0.012(3) 0.045(3)
C10 0.154(4) 0.149(4) 0.245(6) -0.025(4) -0.008(4) 0.043(4)
C11 0.169(5) 0.153(5) 0.239(7) -0.032(4) -0.001(5) 0.025(4)
C12 0.184(6) 0.185(6) 0.244(8) -0.022(5) 0.006(6) 0.023(5)
C13 0.230(8) 0.171(6) 0.228(7) -0.019(5) 0.009(6) 0.020(6)
C14 0.169(6) 0.201(7) 0.380(15) 0.001(8) 0.053(7) 0.023(6)
C15 0.190(7) 0.193(7) 0.334(11) -0.017(7) 0.057(7) 0.059(6)
C16 0.150(4) 0.139(4) 0.220(5) -0.012(3) 0.000(4) 0.059(4)
C17 0.180(7) 0.198(8) 0.306(12) -0.003(8) 0.023(8) -0.016(6)
O9 0.146(2) 0.1091(16) 0.173(2) -0.0435(16) -0.0484(18) 0.0434(15)
O10 0.161(2) 0.149(2) 0.203(3) -0.051(2) -0.082(2) 0.0700(19)
C18 0.170(7) 0.254(10) 0.275(11) 0.012(7) 0.022(8) 0.002(7)
C19 0.0953(17) 0.0922(17) 0.118(2) -0.0197(15) -0.0211(15) 0.0258(14)
C20 0.1028(18) 0.1032(19) 0.0957(17) -0.0147(14) -0.0293(14) 0.0160(15)
C21 0.112(2) 0.122(3) 0.159(3) -0.033(2) -0.029(2) 0.033(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
Zn1 O1 1.911(3) . ?
Zn1 O9 1.944(2) . ?
Zn1 O8 1.949(5) . ?
Zn1 O6 1.981(3) 176_665 ?
Zn1 C21 2.582(4) . ?
Zn2 O7 1.893(5) . ?
Zn2 O5 1.907(4) 176_665 ?
Zn2 O3 1.918(3) 85_445 ?
Zn2 O2 1.985(4) . ?
O1 C7 1.272(5) . ?
O2 C7 1.233(6) . ?
O3 C8 1.225(8) . ?
O3 Zn2 1.918(3) 85_445 ?
O4 C8 1.177(8) . ?
O5 C9 1.272(6) . ?
O5 Zn2 1.907(4) 179_655 ?
O6 C9 1.218(5) . ?
O6 Zn1 1.982(3) 179_655 ?
C1 C6 1.330(6) . ?
C1 C2 1.403(6) . ?
C1 C7 1.521(8) . ?
C2 C3 1.354(7) . ?
C3 C4 1.388(7) . ?
C3 C8 1.491(7) . ?
C4 C5 1.432(6) . ?
C5 C6 1.381(7) . ?
C5 C9 1.465(7) . ?
O7 C16 1.225(6) . ?
O8 C16 1.249(7) . ?
C10 C11 1.375(8) . ?
C10 C15 1.392(9) . ?
C10 C16 1.451(9) . ?
C11 C12 1.348(10) . ?
C12 C13 1.361(10) . ?
C13 C14 1.386(11) . ?
C13 C17 1.572(12) . ?
C14 C15 1.351(10) . ?
C17 C18 1.308(11) . ?
C17 C18 1.354(11) 30_554 ?
O9 C21 1.245(5) . ?
O10 C21 1.252(5) . ?
C18 C17 1.354(11) 84_544 ?
C19 C20 1.377(4) . ?
C19 C20 1.381(4) 11 ?
C19 C21 1.524(4) . ?
C20 C19 1.381(4) 8_545 ?

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
O1 Zn1 O9 123.80(13) . . ?
O1 Zn1 O8 115.06(17) . . ?
O9 Zn1 O8 105.22(16) . . ?
O1 Zn1 O6 103.12(16) . 176_665 ?
O9 Zn1 O6 98.22(12) . 176_665 ?
O8 Zn1 O6 109.48(19) . 176_665 ?
O1 Zn1 C21 105.66(13) . . ?
O9 Zn1 C21 27.62(12) . . ?
O8 Zn1 C21 99.17(16) . . ?
O6 Zn1 C21 124.95(13) 176_665 . ?
O7 Zn2 O5 126.80(17) . 176_665 ?
O7 Zn2 O3 111.11(19) . 85_445 ?
O5 Zn2 O3 112.74(17) 176_665 85_445 ?
O7 Zn2 O2 100.6(2) . . ?
O5 Zn2 O2 105.59(18) 176_665 . ?
O3 Zn2 O2 93.04(18) 85_445 . ?
C7 O1 Zn1 125.7(4) . . ?
C7 O2 Zn2 146.9(4) . . ?
C8 O3 Zn2 121.2(4) . 85_445 ?
C9 O5 Zn2 132.7(3) . 179_655 ?
C9 O6 Zn1 134.7(4) . 179_655 ?
C6 C1 C2 122.7(5) . . ?
C6 C1 C7 119.6(4) . . ?
C2 C1 C7 117.6(5) . . ?
C3 C2 C1 117.6(5) . . ?
C2 C3 C4 121.9(4) . . ?
C2 C3 C8 119.7(5) . . ?
C4 C3 C8 118.3(6) . . ?
C3 C4 C5 118.7(5) . . ?
C6 C5 C4 118.1(5) . . ?
C6 C5 C9 122.0(4) . . ?
C4 C5 C9 119.8(5) . . ?
C1 C6 C5 120.8(4) . . ?
O2 C7 O1 123.6(7) . . ?
O2 C7 C1 117.5(4) . . ?
O1 C7 C1 118.9(5) . . ?
O4 C8 O3 121.3(5) . . ?
O4 C8 C3 121.5(7) . . ?
O3 C8 C3 117.2(7) . . ?
O6 C9 O5 127.1(5) . . ?
O6 C9 C5 116.1(5) . . ?
O5 C9 C5 116.7(4) . . ?
C16 O7 Zn2 124.4(4) . . ?
C16 O8 Zn1 138.9(4) . . ?
C11 C10 C15 118.1(7) . . ?
C11 C10 C16 119.5(6) . . ?
C15 C10 C16 122.2(6) . . ?
C12 C11 C10 118.2(7) . . ?
C11 C12 C13 122.3(8) . . ?
C12 C13 C14 121.0(8) . . ?
C12 C13 C17 124.0(8) . . ?
C14 C13 C17 114.0(9) . . ?
C15 C14 C13 115.8(8) . . ?
C14 C15 C10 123.6(7) . . ?
O7 C16 O8 123.4(7) . . ?
O7 C16 C10 119.3(6) . . ?
O8 C16 C10 117.2(5) . . ?
C18 C17 C18 117.2(12) . 30_554 ?
C18 C17 C13 123.8(15) . . ?
C18 C17 C13 118.9(12) 30_554 . ?
C21 O9 Zn1 106.0(2) . . ?
C17 C18 C17 122.6(12) . 84_544 ?
C20 C19 C20 118.9(3) . 11 ?
C20 C19 C21 118.3(3) . . ?
C20 C19 C21 122.5(3) 11 . ?
C19 C20 C19 121.1(3) . 8_545 ?
O9 C21 O10 125.7(3) . . ?
O9 C21 C19 115.1(3) . . ?
O10 C21 C19 119.1(3) . . ?
O9 C21 Zn1 46.35(17) . . ?
O10 C21 Zn1 79.7(2) . . ?
C19 C21 Zn1 161.2(3) . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        24.00
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.496
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.059

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 -0.003 0.000 0.001 170143 23812 ' '
_platon_squeeze_details          
;
;
_database_code_depnum_ccdc_archive 'CCDC 940205'