# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A
# 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
#  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_FJI-2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C11 H5 N0.50 O3 Zn0.75'
_chemical_formula_weight         241.18

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'
N N 0.0311 0.0180 '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           Cubic
_symmetry_space_group_name_H-M   Im-3

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

_cell_length_a                   27.3685(2)
_cell_length_b                   27.3685(2)
_cell_length_c                   27.3685(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     20500.0(3)
_cell_formula_units_Z            48
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    13499
_cell_measurement_theta_min      3.9270
_cell_measurement_theta_max      72.8220

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    0.938
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5808
_exptl_absorpt_coefficient_mu    1.571
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8846
_exptl_absorpt_correction_T_max  0.9256
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 5.2797
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16467
_diffrn_reflns_av_R_equivalents  0.0190
_diffrn_reflns_av_sigmaI/netI    0.0110
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         3.96
_diffrn_reflns_theta_max         67.39
_reflns_number_total             3190
_reflns_number_gt                2820
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

_refine_special_details          
; 
 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F^2^, conventional R-factors R are based 
 on F, with F set to zero for negative F^2^. The threshold expression of 
 F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F^2^ are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.1863P)^2^+29.2467P] 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         3190
_refine_ls_number_parameters     162
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0841
_refine_ls_R_factor_gt           0.0799
_refine_ls_wR_factor_ref         0.2527
_refine_ls_wR_factor_gt          0.2435
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_restrained_S_all      1.092
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

# SQUEEZE RESULTS (APPEND TO CIF)
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
1 0.000 0.000 0.000 5564.8 946.1
2 0.500 0.500 0.500 5564.8 946.1
_platon_squeeze_details          
;
;

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 0.5000 0.16598(3) 0.0000 0.0329(3) Uani 1 4 d S . .
Zn2 Zn 0.5000 0.05910(3) 0.06332(4) 0.0610(4) Uani 1 2 d S . .
O1 O 0.44591(10) 0.16687(10) 0.05364(11) 0.0538(7) Uani 1 1 d . . .
O2 O 0.44185(12) 0.09395(11) 0.09009(13) 0.0703(10) Uani 1 1 d . . .
O5 O 0.5000 0.09046(15) 0.0000 0.0413(10) Uani 1 4 d S . .
O6 O 0.5000 0.3919(3) 0.0000 0.080(2) Uani 1 4 d S . .
C1 C 0.42764(14) 0.13697(13) 0.08115(15) 0.0491(9) Uani 1 1 d . . .
C2 C 0.38267(14) 0.15268(13) 0.10968(14) 0.0485(9) Uani 1 1 d . . .
C3 C 0.36987(16) 0.20171(14) 0.11207(17) 0.0587(11) Uani 1 1 d . . .
H3 H 0.3895 0.2254 0.0961 0.070 Uiso 1 1 calc R . .
C4 C 0.32885(16) 0.21633(15) 0.13751(17) 0.0607(11) Uani 1 1 d . . .
H4 H 0.3213 0.2501 0.1400 0.073 Uiso 1 1 calc R . .
C5 C 0.29836(14) 0.18198(15) 0.15954(15) 0.0542(10) Uani 1 1 d . . .
C6 C 0.31111(16) 0.13314(14) 0.15688(16) 0.0563(10) Uani 1 1 d . . .
H6 H 0.2909 0.1093 0.1720 0.068 Uiso 1 1 calc R . .
C7 C 0.35350(15) 0.11845(14) 0.13206(15) 0.0558(10) Uani 1 1 d . . .
H7 H 0.3621 0.0848 0.1307 0.067 Uiso 1 1 calc R . .
C8 C 0.25398(15) 0.19783(15) 0.18669(15) 0.0561(11) Uani 1 1 d . . .
C9 C 0.23842(16) 0.17167(15) 0.22763(16) 0.0568(10) Uani 1 1 d . . .
H9 H 0.2558 0.1433 0.2375 0.068 Uiso 1 1 calc R . .
C12 C 0.5000 0.2695(3) 0.0484(3) 0.078(2) Uani 1 2 d S . .
C10 C 0.5439(6) 0.2653(6) -0.0257(7) 0.127(7) Uani 0.50 1 d P . .
C13 C 0.5000 0.3255(3) 0.0463(3) 0.094(3) Uani 1 2 d SU . .
C11 C 0.5446(4) 0.3243(6) -0.0200(6) 0.122(7) Uani 0.50 1 d P . .
N1 N 0.5000 0.2466(2) 0.0000 0.0533(16) Uani 1 4 d S . .
N2 N 0.5000 0.3394(3) 0.0000 0.0652(19) Uani 1 4 d S . .
O3 O 0.4521(4) 0.0000 0.0313(3) 0.145(3) Uani 1 2 d S . .

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 0.0257(4) 0.0403(5) 0.0328(5) 0.000 0.000 0.000
Zn2 0.0365(4) 0.0533(5) 0.0931(7) 0.0198(4) 0.000 0.000
O1 0.0512(14) 0.0428(13) 0.0675(17) 0.0016(12) 0.0249(13) 0.0044(11)
O2 0.0664(18) 0.0558(17) 0.089(2) 0.0246(16) 0.0332(17) 0.0249(14)
O5 0.035(2) 0.027(2) 0.062(3) 0.000 0.000 0.000
O6 0.055(3) 0.074(4) 0.111(6) 0.000 0.000 0.000
C1 0.0445(18) 0.0464(19) 0.056(2) 0.0077(16) 0.0112(16) 0.0045(15)
C2 0.0511(19) 0.0457(18) 0.0488(19) 0.0083(15) 0.0094(16) 0.0118(15)
C3 0.064(2) 0.0454(19) 0.066(2) 0.0122(18) 0.030(2) 0.0089(17)
C4 0.066(2) 0.046(2) 0.070(2) 0.0148(18) 0.029(2) 0.0196(18)
C5 0.051(2) 0.054(2) 0.058(2) 0.0185(17) 0.0215(17) 0.0145(17)
C6 0.060(2) 0.0455(19) 0.064(2) 0.0139(17) 0.0244(19) 0.0074(17)
C7 0.057(2) 0.0462(19) 0.064(2) 0.0127(17) 0.0205(19) 0.0162(17)
C8 0.057(2) 0.055(2) 0.057(2) 0.0178(17) 0.0251(18) 0.0202(17)
C9 0.054(2) 0.055(2) 0.062(2) 0.0251(18) 0.0175(18) 0.0193(17)
C12 0.091(6) 0.063(4) 0.079(5) -0.016(3) 0.000 0.000
C10 0.107(10) 0.091(9) 0.182(17) -0.017(9) 0.084(11) -0.027(8)
C13 0.146(7) 0.065(4) 0.071(4) 0.003(3) 0.000 0.000
C11 0.052(5) 0.158(12) 0.157(15) 0.097(11) -0.003(6) -0.024(6)
N1 0.080(5) 0.045(3) 0.034(3) 0.000 0.000 0.000
N2 0.067(5) 0.060(4) 0.069(5) 0.000 0.000 0.000
O3 0.184(9) 0.137(7) 0.116(6) 0.000 -0.029(6) 0.000

_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 O5 2.067(4) . ?
Zn1 O1 2.085(2) 34 ?
Zn1 O1 2.085(2) 12_655 ?
Zn1 O1 2.085(2) 35_655 ?
Zn1 O1 2.085(2) . ?
Zn1 N1 2.206(6) . ?
Zn2 O5 1.934(2) . ?
Zn2 O2 1.995(3) 35_655 ?
Zn2 O2 1.995(3) . ?
Zn2 O6 2.030(5) 38 ?
Zn2 O3 2.259(7) . ?
Zn2 O3 2.259(7) 10_655 ?
O1 C1 1.219(5) . ?
O2 C1 1.264(5) . ?
O5 Zn2 1.934(2) 34 ?
O6 N2 1.436(11) . ?
O6 Zn2 2.030(5) 42_554 ?
O6 Zn2 2.030(5) 39 ?
C1 C2 1.520(5) . ?
C2 C7 1.375(6) . ?
C2 C3 1.388(5) . ?
C3 C4 1.380(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.394(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.383(5) . ?
C5 C8 1.488(5) . ?
C6 C7 1.403(5) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.387(5) 2 ?
C8 C9 1.396(5) . ?
C9 C8 1.387(5) 3 ?
C9 H9 0.9500 . ?
C12 C10 1.36(2) 12_655 ?
C12 C10 1.36(2) 34 ?
C12 N1 1.465(8) . ?
C12 C13 1.533(11) . ?
C10 C10 1.41(4) 34 ?
C10 C12 1.36(2) 34 ?
C10 N1 1.483(12) . ?
C10 C11 1.62(2) . ?
C10 C11 2.04(2) 34 ?
C13 N2 1.324(9) . ?
C13 C11 1.416(13) 12_655 ?
C13 C11 1.416(13) 34 ?
C11 C11 1.10(3) 34 ?
C11 N2 1.399(15) . ?
C11 C13 1.416(13) 34 ?
C11 C10 2.04(2) 34 ?
N1 C12 1.465(8) 34 ?
N1 C10 1.483(12) 35_655 ?
N1 C10 1.483(12) 34 ?
N1 C10 1.483(12) 12_655 ?
N2 C13 1.324(9) 34 ?
N2 C11 1.399(15) 35_655 ?
N2 C11 1.399(15) 34 ?
N2 C11 1.399(15) 12_655 ?
O3 O3 1.711(19) 34 ?
O3 Zn2 2.259(7) 10_655 ?

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
O5 Zn1 O1 90.67(8) . 34 ?
O5 Zn1 O1 90.67(8) . 12_655 ?
O1 Zn1 O1 90.47(18) 34 12_655 ?
O5 Zn1 O1 90.67(8) . 35_655 ?
O1 Zn1 O1 178.66(15) 34 35_655 ?
O1 Zn1 O1 89.51(18) 12_655 35_655 ?
O5 Zn1 O1 90.67(8) . . ?
O1 Zn1 O1 89.51(18) 34 . ?
O1 Zn1 O1 178.66(15) 12_655 . ?
O1 Zn1 O1 90.47(18) 35_655 . ?
O5 Zn1 N1 180.0 . . ?
O1 Zn1 N1 89.33(8) 34 . ?
O1 Zn1 N1 89.33(8) 12_655 . ?
O1 Zn1 N1 89.33(8) 35_655 . ?
O1 Zn1 N1 89.33(8) . . ?
O5 Zn2 O2 96.72(12) . 35_655 ?
O5 Zn2 O2 96.72(12) . . ?
O2 Zn2 O2 105.9(2) 35_655 . ?
O5 Zn2 O6 153.5(2) . 38 ?
O2 Zn2 O6 99.16(14) 35_655 38 ?
O2 Zn2 O6 99.16(14) . 38 ?
O5 Zn2 O3 88.3(2) . . ?
O2 Zn2 O3 161.4(2) 35_655 . ?
O2 Zn2 O3 91.3(3) . . ?
O6 Zn2 O3 70.4(2) 38 . ?
O5 Zn2 O3 88.3(2) . 10_655 ?
O2 Zn2 O3 91.3(3) 35_655 10_655 ?
O2 Zn2 O3 161.4(2) . 10_655 ?
O6 Zn2 O3 70.4(2) 38 10_655 ?
O3 Zn2 O3 70.9(5) . 10_655 ?
C1 O1 Zn1 135.9(3) . . ?
C1 O2 Zn2 128.3(3) . . ?
Zn2 O5 Zn2 127.3(2) 34 . ?
Zn2 O5 Zn1 116.34(11) 34 . ?
Zn2 O5 Zn1 116.34(11) . . ?
N2 O6 Zn2 127.15(18) . 42_554 ?
N2 O6 Zn2 127.15(18) . 39 ?
Zn2 O6 Zn2 105.7(4) 42_554 39 ?
O1 C1 O2 128.2(4) . . ?
O1 C1 C2 117.4(3) . . ?
O2 C1 C2 114.4(3) . . ?
C7 C2 C3 119.4(3) . . ?
C7 C2 C1 120.4(3) . . ?
C3 C2 C1 120.1(3) . . ?
C4 C3 C2 120.6(4) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C3 C4 C5 120.6(4) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C6 C5 C4 118.5(3) . . ?
C6 C5 C8 120.9(4) . . ?
C4 C5 C8 120.5(4) . . ?
C5 C6 C7 120.7(4) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 H6 119.6 . . ?
C2 C7 C6 120.0(3) . . ?
C2 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C9 C8 C9 119.3(3) 2 . ?
C9 C8 C5 120.7(3) 2 . ?
C9 C8 C5 120.0(3) . . ?
C8 C9 C8 120.6(3) 3 . ?
C8 C9 H9 119.7 3 . ?
C8 C9 H9 119.7 . . ?
C10 C12 C10 124.5(14) 12_655 34 ?
C10 C12 N1 63.3(7) 12_655 . ?
C10 C12 N1 63.3(7) 34 . ?
C10 C12 C13 93.9(8) 12_655 . ?
C10 C12 C13 93.9(8) 34 . ?
N1 C12 C13 113.2(7) . . ?
C10 C10 C12 117.2(7) 34 34 ?
C10 C10 N1 61.7(8) 34 . ?
C12 C10 N1 61.9(7) 34 . ?
C10 C10 C11 84.5(9) 34 . ?
C12 C10 C11 88.2(12) 34 . ?
N1 C10 C11 107.9(10) . . ?
C10 C10 C11 52.2(7) 34 34 ?
C12 C10 C11 102.7(10) 34 34 ?
N1 C10 C11 89.4(8) . 34 ?
C11 C10 C11 32.3(11) . 34 ?
N2 C13 C11 61.3(8) . 12_655 ?
N2 C13 C11 61.3(8) . 34 ?
C11 C13 C11 118.9(14) 12_655 34 ?
N2 C13 C12 108.9(8) . . ?
C11 C13 C12 89.8(8) 12_655 . ?
C11 C13 C12 89.8(8) 34 . ?
C11 C11 N2 66.9(6) 34 . ?
C11 C11 C13 120.5(7) 34 34 ?
N2 C11 C13 56.1(5) . 34 ?
C11 C11 C10 95.5(9) 34 . ?
N2 C11 C10 108.7(9) . . ?
C13 C11 C10 87.9(12) 34 . ?
C11 C11 C10 52.2(7) 34 34 ?
N2 C11 C10 89.2(8) . 34 ?
C13 C11 C10 108.7(8) 34 34 ?
C10 C11 C10 43.2(12) . 34 ?
C12 N1 C12 129.3(8) 34 . ?
C12 N1 C10 54.8(9) 34 35_655 ?
C12 N1 C10 106.3(8) . 35_655 ?
C12 N1 C10 54.8(9) 34 . ?
C12 N1 C10 106.3(8) . . ?
C10 N1 C10 108.2(18) 35_655 . ?
C12 N1 C10 106.3(8) 34 34 ?
C12 N1 C10 54.8(9) . 34 ?
C10 N1 C10 139.7(13) 35_655 34 ?
C10 N1 C10 56.6(17) . 34 ?
C12 N1 C10 106.3(8) 34 12_655 ?
C12 N1 C10 54.8(9) . 12_655 ?
C10 N1 C10 56.6(17) 35_655 12_655 ?
C10 N1 C10 139.7(13) . 12_655 ?
C10 N1 C10 108.2(18) 34 12_655 ?
C12 N1 Zn1 115.3(4) 34 . ?
C12 N1 Zn1 115.3(4) . . ?
C10 N1 Zn1 110.2(7) 35_655 . ?
C10 N1 Zn1 110.2(7) . . ?
C10 N1 Zn1 110.2(7) 34 . ?
C10 N1 Zn1 110.2(7) 12_655 . ?
C13 N2 C13 146.5(10) 34 . ?
C13 N2 C11 62.6(7) 34 35_655 ?
C13 N2 C11 106.9(6) . 35_655 ?
C13 N2 C11 62.6(7) 34 . ?
C13 N2 C11 106.9(6) . . ?
C11 N2 C11 121.2(14) 35_655 . ?
C13 N2 C11 106.9(6) 34 34 ?
C13 N2 C11 62.6(7) . 34 ?
C11 N2 C11 145.7(14) 35_655 34 ?
C11 N2 C11 46.2(12) . 34 ?
C13 N2 C11 106.9(6) 34 12_655 ?
C13 N2 C11 62.6(7) . 12_655 ?
C11 N2 C11 46.2(12) 35_655 12_655 ?
C11 N2 C11 145.7(14) . 12_655 ?
C11 N2 C11 121.2(14) 34 12_655 ?
C13 N2 O6 106.8(5) 34 . ?
C13 N2 O6 106.8(5) . . ?
C11 N2 O6 107.2(7) 35_655 . ?
C11 N2 O6 107.2(7) . . ?
C11 N2 O6 107.2(7) 34 . ?
C11 N2 O6 107.2(7) 12_655 . ?
O3 O3 Zn2 112.8(2) 34 . ?
O3 O3 Zn2 112.8(2) 34 10_655 ?
Zn2 O3 Zn2 91.4(4) . 10_655 ?

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
O5 Zn1 O1 C1 12.4(4) . . . . ?
O1 Zn1 O1 C1 103.1(4) 34 . . . ?
O1 Zn1 O1 C1 -167.6(4) 12_655 . . . ?
O1 Zn1 O1 C1 -78.3(4) 35_655 . . . ?
N1 Zn1 O1 C1 -167.6(4) . . . . ?
O5 Zn2 O2 C1 -32.2(4) . . . . ?
O2 Zn2 O2 C1 66.7(5) 35_655 . . . ?
O6 Zn2 O2 C1 169.1(4) 38 . . . ?
O3 Zn2 O2 C1 -120.6(5) . . . . ?
O3 Zn2 O2 C1 -137.0(9) 10_655 . . . ?
O2 Zn2 O5 Zn2 126.55(12) 35_655 . . 34 ?
O2 Zn2 O5 Zn2 -126.55(12) . . . 34 ?
O6 Zn2 O5 Zn2 0.0 38 . . 34 ?
O3 Zn2 O5 Zn2 -35.5(3) . . . 34 ?
O3 Zn2 O5 Zn2 35.5(3) 10_655 . . 34 ?
O2 Zn2 O5 Zn1 -53.45(12) 35_655 . . . ?
O2 Zn2 O5 Zn1 53.45(12) . . . . ?
O6 Zn2 O5 Zn1 180.0 38 . . . ?
O3 Zn2 O5 Zn1 144.5(3) . . . . ?
O3 Zn2 O5 Zn1 -144.5(3) 10_655 . . . ?
O1 Zn1 O5 Zn2 45.24(9) 34 . . 34 ?
O1 Zn1 O5 Zn2 -45.24(9) 12_655 . . 34 ?
O1 Zn1 O5 Zn2 -134.76(9) 35_655 . . 34 ?
O1 Zn1 O5 Zn2 134.76(9) . . . 34 ?
N1 Zn1 O5 Zn2 0(59) . . . 34 ?
O1 Zn1 O5 Zn2 -134.76(9) 34 . . . ?
O1 Zn1 O5 Zn2 134.76(9) 12_655 . . . ?
O1 Zn1 O5 Zn2 45.24(9) 35_655 . . . ?
O1 Zn1 O5 Zn2 -45.24(9) . . . . ?
N1 Zn1 O5 Zn2 0(60) . . . . ?
Zn1 O1 C1 O2 10.7(8) . . . . ?
Zn1 O1 C1 C2 -170.8(3) . . . . ?
Zn2 O2 C1 O1 1.0(7) . . . . ?
Zn2 O2 C1 C2 -177.6(3) . . . . ?
O1 C1 C2 C7 164.5(4) . . . . ?
O2 C1 C2 C7 -16.8(6) . . . . ?
O1 C1 C2 C3 -13.5(6) . . . . ?
O2 C1 C2 C3 165.2(4) . . . . ?
C7 C2 C3 C4 1.4(7) . . . . ?
C1 C2 C3 C4 179.4(4) . . . . ?
C2 C3 C4 C5 -2.7(8) . . . . ?
C3 C4 C5 C6 2.4(7) . . . . ?
C3 C4 C5 C8 -179.6(5) . . . . ?
C4 C5 C6 C7 -0.7(7) . . . . ?
C8 C5 C6 C7 -178.7(4) . . . . ?
C3 C2 C7 C6 0.3(7) . . . . ?
C1 C2 C7 C6 -177.8(4) . . . . ?
C5 C6 C7 C2 -0.6(7) . . . . ?
C6 C5 C8 C9 -148.3(5) . . . 2 ?
C4 C5 C8 C9 33.8(7) . . . 2 ?
C6 C5 C8 C9 31.5(7) . . . . ?
C4 C5 C8 C9 -146.4(5) . . . . ?
C9 C8 C9 C8 -1.8(11) 2 . . 3 ?
C5 C8 C9 C8 178.4(3) . . . 3 ?
C10 C12 C13 N2 -62.5(7) 12_655 . . . ?
C10 C12 C13 N2 62.5(7) 34 . . . ?
N1 C12 C13 N2 0.0 . . . . ?
C10 C12 C13 C11 -3.1(10) 12_655 . . 12_655 ?
C10 C12 C13 C11 122.0(10) 34 . . 12_655 ?
N1 C12 C13 C11 59.4(7) . . . 12_655 ?
C10 C12 C13 C11 -122.0(10) 12_655 . . 34 ?
C10 C12 C13 C11 3.1(10) 34 . . 34 ?
N1 C12 C13 C11 -59.4(7) . . . 34 ?
C10 C10 C11 C11 0.000(2) 34 . . 34 ?
C12 C10 C11 C11 117.6(7) 34 . . 34 ?
N1 C10 C11 C11 57.9(12) . . . 34 ?
C10 C10 C11 N2 -67.5(8) 34 . . . ?
C12 C10 C11 N2 50.1(12) 34 . . . ?
N1 C10 C11 N2 -9.6(18) . . . . ?
C11 C10 C11 N2 -67.5(8) 34 . . . ?
C10 C10 C11 C13 -120.5(7) 34 . . 34 ?
C12 C10 C11 C13 -2.9(10) 34 . . 34 ?
N1 C10 C11 C13 -62.6(14) . . . 34 ?
C11 C10 C11 C13 -120.5(7) 34 . . 34 ?
C12 C10 C11 C10 117.6(7) 34 . . 34 ?
N1 C10 C11 C10 57.9(12) . . . 34 ?
C11 C10 C11 C10 0.000(2) 34 . . 34 ?
C10 C12 N1 C12 82.4(8) 12_655 . . 34 ?
C10 C12 N1 C12 -82.4(8) 34 . . 34 ?
C13 C12 N1 C12 0.0 . . . 34 ?
C10 C12 N1 C10 24.8(9) 12_655 . . 35_655 ?
C10 C12 N1 C10 -139.9(13) 34 . . 35_655 ?
C13 C12 N1 C10 -57.6(9) . . . 35_655 ?
C10 C12 N1 C10 139.9(13) 12_655 . . . ?
C10 C12 N1 C10 -24.8(9) 34 . . . ?
C13 C12 N1 C10 57.6(9) . . . . ?
C10 C12 N1 C10 164.7(15) 12_655 . . 34 ?
C13 C12 N1 C10 82.4(8) . . . 34 ?
C10 C12 N1 C10 -164.7(15) 34 . . 12_655 ?
C13 C12 N1 C10 -82.4(8) . . . 12_655 ?
C10 C12 N1 Zn1 -97.6(8) 12_655 . . . ?
C10 C12 N1 Zn1 97.6(8) 34 . . . ?
C13 C12 N1 Zn1 180.0 . . . . ?
C10 C10 N1 C12 151.2(5) 34 . . 34 ?
C11 C10 N1 C12 77.9(13) . . . 34 ?
C11 C10 N1 C12 104.8(10) 34 . . 34 ?
C10 C10 N1 C12 24.2(4) 34 . . . ?
C12 C10 N1 C12 -127.0(9) 34 . . . ?
C11 C10 N1 C12 -49.1(15) . . . . ?
C11 C10 N1 C12 -22.2(10) 34 . . . ?
C10 C10 N1 C10 138.1(11) 34 . . 35_655 ?
C12 C10 N1 C10 -13.1(13) 34 . . 35_655 ?
C11 C10 N1 C10 64.8(18) . . . 35_655 ?
C11 C10 N1 C10 91.7(13) 34 . . 35_655 ?
C12 C10 N1 C10 -151.2(5) 34 . . 34 ?
C11 C10 N1 C10 -73.3(15) . . . 34 ?
C11 C10 N1 C10 -46.4(10) 34 . . 34 ?
C10 C10 N1 C10 78.6(6) 34 . . 12_655 ?
C12 C10 N1 C10 -72.6(6) 34 . . 12_655 ?
C11 C10 N1 C10 5.3(10) . . . 12_655 ?
C11 C10 N1 C10 32.2(6) 34 . . 12_655 ?
C10 C10 N1 Zn1 -101.4(6) 34 . . . ?
C12 C10 N1 Zn1 107.4(6) 34 . . . ?
C11 C10 N1 Zn1 -174.7(10) . . . . ?
C11 C10 N1 Zn1 -147.8(6) 34 . . . ?
O5 Zn1 N1 C12 0(100) . . . 34 ?
O1 Zn1 N1 C12 -45.24(9) 34 . . 34 ?
O1 Zn1 N1 C12 45.24(9) 12_655 . . 34 ?
O1 Zn1 N1 C12 134.76(9) 35_655 . . 34 ?
O1 Zn1 N1 C12 -134.76(9) . . . 34 ?
O5 Zn1 N1 C12 0(100) . . . . ?
O1 Zn1 N1 C12 134.76(9) 34 . . . ?
O1 Zn1 N1 C12 -134.76(9) 12_655 . . . ?
O1 Zn1 N1 C12 -45.24(9) 35_655 . . . ?
O1 Zn1 N1 C12 45.24(9) . . . . ?
O5 Zn1 N1 C10 0(100) . . . 35_655 ?
O1 Zn1 N1 C10 14.4(9) 34 . . 35_655 ?
O1 Zn1 N1 C10 104.9(9) 12_655 . . 35_655 ?
O1 Zn1 N1 C10 -165.6(9) 35_655 . . 35_655 ?
O1 Zn1 N1 C10 -75.1(9) . . . 35_655 ?
O5 Zn1 N1 C10 0(100) . . . . ?
O1 Zn1 N1 C10 -104.9(9) 34 . . . ?
O1 Zn1 N1 C10 -14.4(9) 12_655 . . . ?
O1 Zn1 N1 C10 75.1(9) 35_655 . . . ?
O1 Zn1 N1 C10 165.6(9) . . . . ?
O5 Zn1 N1 C10 0(100) . . . 34 ?
O1 Zn1 N1 C10 -165.6(9) 34 . . 34 ?
O1 Zn1 N1 C10 -75.1(9) 12_655 . . 34 ?
O1 Zn1 N1 C10 14.4(9) 35_655 . . 34 ?
O1 Zn1 N1 C10 104.9(9) . . . 34 ?
O5 Zn1 N1 C10 0(100) . . . 12_655 ?
O1 Zn1 N1 C10 75.1(9) 34 . . 12_655 ?
O1 Zn1 N1 C10 165.6(9) 12_655 . . 12_655 ?
O1 Zn1 N1 C10 -104.9(9) 35_655 . . 12_655 ?
O1 Zn1 N1 C10 -14.4(9) . . . 12_655 ?
C11 C13 N2 C13 -79.0(7) 12_655 . . 34 ?
C11 C13 N2 C13 79.0(7) 34 . . 34 ?
C12 C13 N2 C13 0.000(1) . . . 34 ?
C11 C13 N2 C11 -13.4(5) 12_655 . . 35_655 ?
C11 C13 N2 C11 144.6(14) 34 . . 35_655 ?
C12 C13 N2 C11 65.6(8) . . . 35_655 ?
C11 C13 N2 C11 -144.6(14) 12_655 . . . ?
C11 C13 N2 C11 13.4(5) 34 . . . ?
C12 C13 N2 C11 -65.6(8) . . . . ?
C11 C13 N2 C11 -158.0(14) 12_655 . . 34 ?
C12 C13 N2 C11 -79.0(7) . . . 34 ?
C11 C13 N2 C11 158.0(14) 34 . . 12_655 ?
C12 C13 N2 C11 79.0(7) . . . 12_655 ?
C11 C13 N2 O6 101.0(7) 12_655 . . . ?
C11 C13 N2 O6 -101.0(7) 34 . . . ?
C12 C13 N2 O6 180.0 . . . . ?
C11 C11 N2 C13 -162.1(5) 34 . . 34 ?
C10 C11 N2 C13 -74.1(13) . . . 34 ?
C10 C11 N2 C13 -113.3(9) 34 . . 34 ?
C11 C11 N2 C13 -16.6(5) 34 . . . ?
C13 C11 N2 C13 145.5(10) 34 . . . ?
C10 C11 N2 C13 71.4(13) . . . . ?
C10 C11 N2 C13 32.2(9) 34 . . . ?
C11 C11 N2 C11 -139.2(13) 34 . . 35_655 ?
C13 C11 N2 C11 22.9(13) 34 . . 35_655 ?
C10 C11 N2 C11 -51.2(17) . . . 35_655 ?
C10 C11 N2 C11 -90.4(11) 34 . . 35_655 ?
C13 C11 N2 C11 162.1(5) 34 . . 34 ?
C10 C11 N2 C11 88.0(12) . . . 34 ?
C10 C11 N2 C11 48.7(8) 34 . . 34 ?
C11 C11 N2 C11 -82.4(4) 34 . . 12_655 ?
C13 C11 N2 C11 79.6(6) 34 . . 12_655 ?
C10 C11 N2 C11 5.6(10) . . . 12_655 ?
C10 C11 N2 C11 -33.7(5) 34 . . 12_655 ?
C11 C11 N2 O6 97.6(4) 34 . . . ?
C13 C11 N2 O6 -100.4(6) 34 . . . ?
C10 C11 N2 O6 -174.4(10) . . . . ?
C10 C11 N2 O6 146.3(5) 34 . . . ?
Zn2 O6 N2 C13 -90.0 42_554 . . 34 ?
Zn2 O6 N2 C13 90.0 39 . . 34 ?
Zn2 O6 N2 C13 90.0 42_554 . . . ?
Zn2 O6 N2 C13 -90.0 39 . . . ?
Zn2 O6 N2 C11 -155.8(6) 42_554 . . 35_655 ?
Zn2 O6 N2 C11 24.2(6) 39 . . 35_655 ?
Zn2 O6 N2 C11 -24.2(6) 42_554 . . . ?
Zn2 O6 N2 C11 155.8(6) 39 . . . ?
Zn2 O6 N2 C11 24.2(6) 42_554 . . 34 ?
Zn2 O6 N2 C11 -155.8(6) 39 . . 34 ?
Zn2 O6 N2 C11 155.8(6) 42_554 . . 12_655 ?
Zn2 O6 N2 C11 -24.2(6) 39 . . 12_655 ?
O5 Zn2 O3 O3 16.23(11) . . . 34 ?
O2 Zn2 O3 O3 -89.8(8) 35_655 . . 34 ?
O2 Zn2 O3 O3 112.92(14) . . . 34 ?
O6 Zn2 O3 O3 -147.8(2) 38 . . 34 ?
O3 Zn2 O3 O3 -72.53(17) 10_655 . . 34 ?
O5 Zn2 O3 Zn2 131.8(3) . . . 10_655 ?
O2 Zn2 O3 Zn2 25.8(11) 35_655 . . 10_655 ?
O2 Zn2 O3 Zn2 -131.5(3) . . . 10_655 ?
O6 Zn2 O3 Zn2 -32.2(2) 38 . . 10_655 ?
O3 Zn2 O3 Zn2 43.1(4) 10_655 . . 10_655 ?

_diffrn_measured_fraction_theta_max 0.966
_diffrn_reflns_theta_full        67.39
_diffrn_measured_fraction_theta_full 0.966
_refine_diff_density_max         1.674
_refine_diff_density_min         -1.905
_refine_diff_density_rms         0.102
_database_code_depnum_ccdc_archive 'CCDC 943717'