# 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_85
#TrackingRef 'ZJU-36.CIF'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C84 H48 N20 O17 Zn8'
_chemical_formula_weight         2132.38

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           tetragonal
_symmetry_space_group_name_H-M   P4/n

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

_cell_length_a                   28.7876(11)
_cell_length_b                   28.7876(11)
_cell_length_c                   11.1348(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     9227.7(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    27553
_cell_measurement_theta_min      3.37
_cell_measurement_theta_max      25.35

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.767
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2136
_exptl_absorpt_coefficient_mu    1.058
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.639
_exptl_absorpt_correction_T_max  0.801
_exptl_absorpt_process_details   CrysAlisPro

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(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  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean 10.3592
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            27553
_diffrn_reflns_av_R_equivalents  0.0770
_diffrn_reflns_av_sigmaI/netI    0.0848
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.37
_diffrn_reflns_theta_max         25.35
_reflns_number_total             8412
_reflns_number_gt                4392
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro (Oxford Diffraction Ltd., 2010)'
_computing_cell_refinement       'CrysAlisPro (Oxford Diffraction Ltd., 2010)'
_computing_data_reduction        'CrysAlisPro (Oxford Diffraction Ltd., 2010)'
_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.
;
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
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 0.250 0.250 0.877 2138 295 ' '
2 -0.250 0.750 0.864 2138 295 ' '
3 0.070 0.579 0.951 8 1 ' '
4 0.079 0.930 0.049 8 0 ' '
5 0.250 0.750 0.000 18 2 ' '
6 0.421 0.570 0.049 8 1 ' '
7 0.430 0.921 0.951 8 1 ' '
8 0.570 0.079 0.049 8 1 ' '
9 0.579 0.430 0.951 8 0 ' '
10 0.750 0.250 1.000 18 2 ' '
11 0.921 0.070 0.951 8 1 ' '
12 0.930 0.421 0.049 8 0 ' '
_platon_squeeze_details          
;
;

_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^)+(0.1152P)^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         8412
_refine_ls_number_parameters     521
_refine_ls_number_restraints     512
_refine_ls_R_factor_all          0.1324
_refine_ls_R_factor_gt           0.0816
_refine_ls_wR_factor_ref         0.2340
_refine_ls_wR_factor_gt          0.2139
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.081
_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
Zn1 Zn 0.28762(2) 0.71246(2) 0.60827(5) 0.0622(3) Uani 1 1 d . . .
Zn2 Zn 0.24998(2) 0.58375(2) 0.99992(6) 0.0593(3) Uani 1 1 d . . .
O1 O 0.2500 0.7500 0.5000 0.0375(14) Uani 1 4 d S . .
C1 C 0.1792(6) 0.6567(5) 0.9260(14) 0.046(4) Uani 0.46(2) 1 d PDU A 1
N1 N 0.2169(8) 0.6331(8) 0.892(2) 0.062(8) Uani 0.46(2) 1 d PDU A 1
C2 C 0.2429(9) 0.6476(12) 0.797(3) 0.063(8) Uani 0.46(2) 1 d PDU A 1
H2A H 0.2684 0.6299 0.7742 0.075 Uiso 0.46(2) 1 calc PR A 1
N2 N 0.2335(5) 0.6856(6) 0.7359(15) 0.040(4) Uani 0.46(2) 1 d PDU A 1
C3 C 0.1945(6) 0.7097(6) 0.7736(17) 0.048(5) Uani 0.46(2) 1 d PDU A 1
C4 C 0.1670(4) 0.6973(5) 0.8575(10) 0.043(4) Uani 0.46(2) 1 d PDU A 1
C5 C 0.1454(11) 0.7583(9) 0.785(3) 0.053(6) Uani 0.46(2) 1 d PDU A 1
H5A H 0.1271 0.7844 0.7715 0.064 Uiso 0.46(2) 1 calc PR A 1
N3 N 0.1823(10) 0.7496(7) 0.7155(19) 0.060(6) Uani 0.46(2) 1 d PDU . 1
N4 N 0.1330(8) 0.7225(9) 0.894(3) 0.060(7) Uani 0.46(2) 1 d PDU A 1
N5 N 0.1543(8) 0.6407(9) 1.023(3) 0.068(6) Uani 0.46(2) 1 d PDU A 1
C1A C 0.1573(4) 0.6770(5) 0.9225(12) 0.050(4) Uani 0.54(2) 1 d PDU A 2
N1A N 0.1338(7) 0.7242(9) 0.870(2) 0.076(7) Uani 0.54(2) 1 d PDU A 2
N2A N 0.1840(6) 0.7350(5) 0.7337(13) 0.042(4) Uani 0.54(2) 1 d PDU . 2
C2A C 0.1457(10) 0.7434(9) 0.797(2) 0.076(7) Uani 0.54(2) 1 d PDU A 2
H2AA H 0.1278 0.7687 0.7732 0.091 Uiso 0.54(2) 1 calc PR A 2
C3A C 0.2084(5) 0.6976(4) 0.7658(12) 0.036(4) Uani 0.54(2) 1 d PDU A 2
C4A C 0.1950(5) 0.6689(5) 0.8569(10) 0.063(5) Uani 0.54(2) 1 d PDU A 2
C5A C 0.2582(8) 0.6436(9) 0.784(2) 0.059(5) Uani 0.54(2) 1 d PDU A 2
H5AA H 0.2844 0.6255 0.7696 0.071 Uiso 0.54(2) 1 calc PR A 2
N3A N 0.2489(5) 0.6810(7) 0.7176(14) 0.056(5) Uani 0.54(2) 1 d PDU A 2
N4A N 0.2295(7) 0.6335(5) 0.8695(18) 0.049(5) Uani 0.54(2) 1 d PDU A 2
N5A N 0.1398(7) 0.6518(7) 1.018(2) 0.060(5) Uani 0.54(2) 1 d PDU A 2
O21B O 0.1936(3) 0.5631(2) 1.0789(7) 0.052(2) Uani 0.505(5) 1 d PDU A 1
O22B O 0.2383(5) 0.5218(5) 1.1472(12) 0.134(5) Uani 0.505(5) 1 d PDU A 1
C21B C 0.2017(5) 0.5337(5) 1.1333(15) 0.130(8) Uani 0.505(5) 1 d PDU A 1
C22B C 0.1591(6) 0.5048(6) 1.1894(18) 0.221(10) Uani 0.505(5) 1 d PGDU A 1
C23B C 0.1140(7) 0.5185(5) 1.1622(18) 0.272(13) Uani 0.505(5) 1 d PGU A 1
H23A H 0.1089 0.5429 1.1092 0.327 Uiso 0.505(5) 1 calc PR A 1
C24B C 0.0766(6) 0.4956(7) 1.214(2) 0.307(14) Uani 0.505(5) 1 d PGU A 1
H24A H 0.0464 0.5048 1.1962 0.368 Uiso 0.505(5) 1 calc PR A 1
C25B C 0.0842(7) 0.4591(7) 1.294(2) 0.304(14) Uani 0.505(5) 1 d PGDU A 1
C26B C 0.1293(9) 0.4454(7) 1.3207(19) 0.316(15) Uani 0.505(5) 1 d PGU A 1
H26A H 0.1344 0.4210 1.3738 0.380 Uiso 0.505(5) 1 calc PR A 1
C27B C 0.1668(6) 0.4683(7) 1.269(2) 0.297(14) Uani 0.505(5) 1 d PGU A 1
H27A H 0.1970 0.4591 1.2868 0.356 Uiso 0.505(5) 1 calc PR A 1
O41B O -0.1702(13) 0.3158(8) 1.512(3) 0.137(11) Uani 0.505(5) 1 d PU A 1
O42B O -0.1469(2) 0.3532(2) 1.6733(6) 0.132(2) Uani 0.505(5) 1 d PU A 1
C40B C -0.1491(3) 0.3509(3) 1.5591(8) 0.105(3) Uani 0.505(5) 1 d PU A 1
C41B C -0.1125(9) 0.3745(9) 1.4940(19) 0.108(7) Uani 0.505(5) 1 d PDU A 1
C42B C -0.0769(7) 0.3975(7) 1.5431(19) 0.132(8) Uani 0.505(5) 1 d PDU A 1
H42A H -0.0739 0.3970 1.6263 0.158 Uiso 0.505(5) 1 calc PR A 1
C43B C -0.0459(7) 0.4209(8) 1.4810(18) 0.151(8) Uani 0.505(5) 1 d PDU A 1
H43A H -0.0211 0.4340 1.5224 0.181 Uiso 0.505(5) 1 calc PR A 1
C44B C -0.0477(9) 0.4270(9) 1.366(2) 0.163(9) Uani 0.505(5) 1 d PDU A 1
C45B C -0.0805(8) 0.4055(9) 1.309(2) 0.144(9) Uani 0.505(5) 1 d PDU A 1
H45A H -0.0863 0.4099 1.2274 0.173 Uiso 0.505(5) 1 calc PR A 1
C46B C -0.1056(9) 0.3762(10) 1.3779(19) 0.140(10) Uani 0.505(5) 1 d PDU A 1
H46A H -0.1208 0.3530 1.3351 0.168 Uiso 0.505(5) 1 calc PR A 1
C31B C -0.0096(10) 0.4526(11) 1.296(3) 0.246(13) Uani 0.505(5) 1 d PDU A 1
H31A H -0.0184 0.4776 1.2477 0.296 Uiso 0.505(5) 1 calc PR A 1
C32B C 0.0328(9) 0.4419(14) 1.299(5) 0.317(15) Uani 0.505(5) 1 d PDU A 1
H32A H 0.0340 0.4099 1.3097 0.381 Uiso 0.505(5) 1 calc PR A 1
O21A O 0.0209(5) 0.7387(5) 1.1488(13) 0.133(5) Uani 0.495(5) 1 d PDU A 2
O22A O 0.0633(2) 0.6933(3) 1.0775(7) 0.050(2) Uani 0.495(5) 1 d PDU A 2
C21A C 0.0351(5) 0.7026(5) 1.1335(15) 0.123(7) Uani 0.495(5) 1 d PDU A 2
C22A C 0.0052(6) 0.6605(6) 1.1920(19) 0.216(10) Uani 0.495(5) 1 d PGDU A 2
C23A C -0.0316(7) 0.6686(6) 1.270(2) 0.305(14) Uani 0.495(5) 1 d PGU A 2
H23B H -0.0413 0.6989 1.2854 0.366 Uiso 0.495(5) 1 calc PR A 2
C24A C -0.0539(7) 0.6315(9) 1.3255(19) 0.334(16) Uani 0.495(5) 1 d PGU A 2
H24B H -0.0785 0.6369 1.3778 0.400 Uiso 0.495(5) 1 calc PR A 2
C25A C -0.0394(7) 0.5863(7) 1.303(2) 0.311(14) Uani 0.495(5) 1 d PGDU A 2
C26A C -0.0026(7) 0.5782(6) 1.225(2) 0.312(14) Uani 0.495(5) 1 d PGU A 2
H26B H 0.0071 0.5480 1.2093 0.374 Uiso 0.495(5) 1 calc PR A 2
C27A C 0.0197(5) 0.6153(7) 1.1692(19) 0.270(13) Uani 0.495(5) 1 d PGU A 2
H27B H 0.0443 0.6099 1.1169 0.324 Uiso 0.495(5) 1 calc PR A 2
O41A O -0.1763(12) 0.3333(7) 1.4976(18) 0.099(6) Uani 0.495(5) 1 d PU A 2
O42A O -0.1469(2) 0.3532(2) 1.6733(6) 0.132(2) Uani 0.49 1 d PU A 2
C40A C -0.1491(3) 0.3509(3) 1.5591(8) 0.105(3) Uani 0.49 1 d PDU A 2
C41A C -0.1232(9) 0.3913(8) 1.484(2) 0.124(10) Uani 0.495(5) 1 d PDU A 2
C42A C -0.1016(8) 0.4241(7) 1.537(3) 0.151(9) Uani 0.495(5) 1 d PDU A 2
H42B H -0.0996 0.4247 1.6207 0.182 Uiso 0.495(5) 1 calc PR A 2
C43A C -0.0831(8) 0.4558(7) 1.476(2) 0.169(9) Uani 0.495(5) 1 d PDU A 2
H43B H -0.0720 0.4811 1.5187 0.202 Uiso 0.495(5) 1 calc PR A 2
C44A C -0.0776(11) 0.4579(10) 1.363(2) 0.183(10) Uani 0.495(5) 1 d PDU A 2
C45A C -0.1023(12) 0.4266(11) 1.316(4) 0.215(14) Uani 0.495(5) 1 d PDU A 2
H45B H -0.1021 0.4249 1.2331 0.258 Uiso 0.495(5) 1 calc PR A 2
C46A C -0.1279(12) 0.3965(13) 1.372(3) 0.184(13) Uani 0.495(5) 1 d PDU A 2
H46B H -0.1496 0.3789 1.3303 0.221 Uiso 0.495(5) 1 calc PR A 2
C31A C -0.0525(12) 0.5342(9) 1.324(5) 0.310(15) Uani 0.495(5) 1 d PDU A 2
H31B H -0.0629 0.5319 1.4028 0.372 Uiso 0.495(5) 1 calc PR A 2
C32A C -0.0548(11) 0.4947(10) 1.280(3) 0.257(13) Uani 0.495(5) 1 d PDU A 2
H32B H -0.0438 0.4877 1.2033 0.309 Uiso 0.495(5) 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
Zn1 0.0721(5) 0.0724(5) 0.0419(4) 0.0032(3) -0.0043(3) 0.0244(3)
Zn2 0.0694(5) 0.0532(4) 0.0553(4) 0.0000(3) 0.0100(3) -0.0002(3)
O1 0.046(2) 0.046(2) 0.021(3) 0.000 0.000 0.000
C1 0.031(8) 0.044(8) 0.062(9) 0.004(7) -0.015(7) 0.019(6)
N1 0.060(13) 0.061(10) 0.065(10) 0.008(7) 0.035(8) -0.001(8)
C2 0.060(11) 0.074(10) 0.055(10) 0.014(7) -0.009(8) 0.004(8)
N2 0.041(8) 0.040(6) 0.040(7) 0.012(5) -0.001(6) 0.014(6)
C3 0.056(11) 0.035(9) 0.052(10) -0.005(7) -0.006(9) 0.034(8)
C4 0.052(9) 0.048(8) 0.030(7) 0.007(6) 0.016(6) 0.010(7)
C5 0.055(8) 0.056(9) 0.050(8) 0.002(7) 0.010(6) -0.016(7)
N3 0.082(10) 0.041(10) 0.056(8) 0.021(7) 0.003(7) -0.006(8)
N4 0.051(10) 0.069(9) 0.059(10) -0.006(6) 0.006(6) 0.006(7)
N5 0.056(13) 0.071(11) 0.077(13) 0.019(10) 0.031(10) 0.017(8)
C1A 0.029(7) 0.064(9) 0.055(8) 0.004(7) -0.005(6) 0.006(7)
N1A 0.048(10) 0.131(15) 0.048(10) -0.031(11) 0.012(7) -0.008(9)
N2A 0.043(6) 0.047(8) 0.036(6) -0.002(6) 0.014(5) 0.001(6)
C2A 0.090(12) 0.083(17) 0.055(11) -0.017(12) 0.027(10) -0.001(12)
C3A 0.036(7) 0.042(7) 0.030(5) -0.003(5) 0.017(5) 0.017(6)
C4A 0.082(10) 0.070(10) 0.038(7) -0.015(7) 0.006(7) -0.010(9)
C5A 0.068(12) 0.062(9) 0.048(8) 0.020(6) -0.002(9) -0.005(9)
N3A 0.052(8) 0.077(7) 0.040(6) 0.002(5) 0.010(5) -0.004(6)
N4A 0.046(10) 0.045(7) 0.057(9) 0.012(6) -0.011(10) 0.009(6)
N5A 0.054(11) 0.065(10) 0.060(8) 0.030(7) -0.005(9) 0.000(7)
O21B 0.060(5) 0.019(4) 0.078(5) -0.008(3) 0.036(4) -0.020(3)
O22B 0.151(12) 0.120(10) 0.130(9) 0.026(8) 0.025(10) -0.036(10)
C21B 0.123(13) 0.106(13) 0.161(15) -0.067(11) 0.115(13) -0.062(12)
C22B 0.227(19) 0.096(13) 0.34(2) -0.051(14) 0.201(19) -0.084(14)
C23B 0.25(2) 0.113(15) 0.46(3) -0.071(18) 0.25(2) -0.095(16)
C24B 0.24(2) 0.20(2) 0.49(3) -0.09(2) 0.25(2) -0.05(2)
C25B 0.27(2) 0.21(2) 0.42(3) -0.04(2) 0.26(2) -0.10(2)
C26B 0.34(3) 0.20(2) 0.41(3) 0.04(2) 0.17(3) -0.13(2)
C27B 0.32(3) 0.24(2) 0.33(3) 0.01(2) 0.18(2) -0.14(2)
O41B 0.172(18) 0.122(18) 0.116(13) 0.031(11) 0.007(11) -0.115(16)
O42B 0.132(5) 0.150(5) 0.114(4) 0.020(4) 0.020(4) -0.054(4)
C40B 0.123(7) 0.118(7) 0.075(5) 0.004(5) 0.005(5) -0.035(5)
C41B 0.132(14) 0.132(16) 0.059(10) 0.013(11) -0.017(10) -0.073(13)
C42B 0.144(16) 0.152(19) 0.099(12) 0.043(13) 0.003(12) -0.072(14)
C43B 0.129(15) 0.20(2) 0.126(14) -0.047(16) 0.016(14) -0.071(14)
C44B 0.173(18) 0.159(17) 0.158(17) -0.031(16) 0.031(16) -0.108(15)
C45B 0.148(18) 0.20(2) 0.083(11) 0.013(15) 0.016(12) -0.080(17)
C46B 0.139(18) 0.18(2) 0.098(14) -0.014(15) -0.005(13) -0.089(16)
C31B 0.22(3) 0.20(2) 0.32(3) -0.04(2) 0.10(3) -0.13(2)
C32B 0.27(3) 0.23(2) 0.45(3) 0.00(2) 0.16(3) -0.12(3)
O21A 0.113(10) 0.138(11) 0.149(10) 0.017(10) 0.046(8) -0.027(9)
O22A 0.020(4) 0.061(5) 0.069(5) 0.038(4) -0.010(3) -0.018(3)
C21A 0.106(13) 0.105(13) 0.157(15) 0.105(12) -0.067(11) -0.064(12)
C22A 0.101(13) 0.203(17) 0.34(2) 0.207(18) -0.039(14) -0.081(14)
C23A 0.24(2) 0.33(3) 0.34(3) 0.20(2) 0.02(2) -0.14(2)
C24A 0.24(2) 0.34(3) 0.42(3) 0.17(3) 0.01(2) -0.16(2)
C25A 0.22(2) 0.29(2) 0.42(3) 0.27(2) -0.05(2) -0.13(2)
C26A 0.17(2) 0.27(2) 0.50(3) 0.27(2) -0.08(2) -0.07(2)
C27A 0.106(14) 0.24(2) 0.46(3) 0.26(2) -0.065(17) -0.096(15)
O41A 0.159(12) 0.090(13) 0.048(6) 0.011(8) -0.010(7) -0.086(12)
O42A 0.132(5) 0.150(5) 0.114(4) 0.020(4) 0.020(4) -0.054(4)
C40A 0.123(7) 0.118(7) 0.075(5) 0.004(5) 0.005(5) -0.035(5)
C41A 0.163(19) 0.125(17) 0.085(14) 0.042(12) -0.001(14) -0.069(15)
C42A 0.20(2) 0.099(15) 0.155(17) 0.037(14) -0.043(17) -0.087(15)
C43A 0.24(2) 0.104(14) 0.166(18) 0.032(15) -0.064(19) -0.092(15)
C44A 0.188(19) 0.168(19) 0.19(2) 0.061(18) -0.010(18) -0.128(16)
C45A 0.27(3) 0.18(2) 0.20(2) 0.07(2) 0.01(2) -0.09(2)
C46A 0.21(3) 0.17(2) 0.17(2) 0.052(19) -0.01(2) -0.10(2)
C31A 0.23(2) 0.29(3) 0.41(3) 0.18(3) -0.03(2) -0.14(2)
C32A 0.19(2) 0.24(3) 0.35(3) 0.06(3) -0.02(2) -0.15(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 O41B 1.81(3) 4_554 ?
Zn1 N3 1.84(2) 2_565 ?
Zn1 N3A 1.883(15) . ?
Zn1 O1 1.9479(6) . ?
Zn1 O41A 2.08(2) 4_554 ?
Zn1 N2A 2.215(16) 2_565 ?
Zn1 N2 2.245(18) . ?
Zn1 Zn1 3.0599(13) 2_565 ?
Zn2 O22A 1.937(7) 8_667 ?
Zn2 O21B 1.940(7) . ?
Zn2 N4 2.01(2) 8_667 ?
Zn2 N1 2.09(2) . ?
Zn2 N4A 2.124(15) . ?
Zn2 N1A 2.18(2) 8_667 ?
Zn2 O22B 2.446(12) . ?
Zn2 C21A 2.455(13) 8_667 ?
Zn2 O21A 2.473(12) 8_667 ?
Zn2 C21B 2.492(13) . ?
O1 Zn1 1.9479(6) 2_565 ?
O1 Zn1 1.9479(6) 8_666 ?
O1 Zn1 1.9479(6) 7_566 ?
C1 N1 1.33(3) . ?
C1 N5 1.37(4) . ?
C1 C4 1.44(2) . ?
N1 C2 1.36(5) . ?
C2 N2 1.32(4) . ?
C2 H2A 0.9300 . ?
N2 C3 1.38(2) . ?
C3 C4 1.28(3) . ?
C3 N3 1.36(3) . ?
C3 C5 1.99(4) . ?
C4 N4 1.28(3) . ?
C4 C5 2.03(3) . ?
C5 N3 1.34(4) . ?
C5 N4 1.63(5) . ?
C5 H5A 0.9300 . ?
N3 Zn1 1.84(2) 2_565 ?
N4 Zn2 2.01(2) 7_567 ?
C1A C4A 1.33(2) . ?
C1A N5A 1.38(3) . ?
C1A N1A 1.63(3) . ?
N1A C2A 1.04(4) . ?
N1A Zn2 2.18(2) 7_567 ?
N2A C2A 1.33(4) . ?
N2A C3A 1.34(2) . ?
N2A Zn1 2.215(16) 2_565 ?
C2A H2AA 0.9300 . ?
C3A C4A 1.36(2) . ?
C3A N3A 1.369(19) . ?
C4A N4A 1.43(2) . ?
C5A N4A 1.29(4) . ?
C5A N3A 1.33(3) . ?
C5A H5AA 0.9300 . ?
O21B C21B 1.065(13) . ?
O22B C21B 1.118(12) . ?
C21B C22B 1.608(15) . ?
C22B C23B 1.3900 . ?
C22B C27B 1.3900 . ?
C23B C24B 1.3900 . ?
C23B H23A 0.9300 . ?
C24B C25B 1.3900 . ?
C24B H24A 0.9300 . ?
C25B C26B 1.3900 . ?
C25B C32B 1.56(2) . ?
C26B C27B 1.3900 . ?
C26B H26A 0.9300 . ?
C27B H27A 0.9300 . ?
O41B C40B 1.29(3) . ?
O41B Zn1 1.81(3) 3_556 ?
O42B C40B 1.275(10) . ?
C40B C41B 1.45(2) . ?
C41B C46B 1.309(16) . ?
C41B C42B 1.337(16) . ?
C42B C43B 1.314(15) . ?
C42B H42A 0.9300 . ?
C43B C44B 1.293(16) . ?
C43B H43A 0.9300 . ?
C44B C45B 1.295(16) . ?
C44B C31B 1.54(2) . ?
C45B C46B 1.351(15) . ?
C45B H45A 0.9300 . ?
C46B H46A 0.9300 . ?
C31B C32B 1.26(3) . ?
C31B H31A 0.9300 . ?
C32B H32A 0.9300 . ?
O21A C21A 1.128(12) . ?
O21A Zn2 2.473(12) 7_567 ?
O22A C21A 1.059(13) . ?
O22A Zn2 1.937(7) 7_567 ?
C21A C22A 1.624(15) . ?
C21A Zn2 2.455(13) 7_567 ?
C22A C23A 1.3900 . ?
C22A C27A 1.3900 . ?
C23A C24A 1.3900 . ?
C23A H23B 0.9300 . ?
C24A C25A 1.3900 . ?
C24A H24B 0.9300 . ?
C25A C26A 1.3900 . ?
C25A C31A 1.56(2) . ?
C26A C27A 1.3900 . ?
C26A H26B 0.9300 . ?
C27A H27B 0.9300 . ?
O41A Zn1 2.08(2) 3_556 ?
C41A C46A 1.261(17) . ?
C41A C42A 1.278(17) . ?
C42A C43A 1.259(17) . ?
C42A H42B 0.9300 . ?
C43A C44A 1.266(17) . ?
C43A H43B 0.9300 . ?
C44A C45A 1.258(18) . ?
C44A C32A 1.55(2) . ?
C45A C46A 1.298(17) . ?
C45A H45B 0.9300 . ?
C46A H46B 0.9300 . ?
C31A C32A 1.24(3) . ?
C31A H31B 0.9300 . ?
C32A H32B 0.9300 . ?

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
O41B Zn1 N3 125.0(13) 4_554 2_565 ?
O41B Zn1 N3A 109.0(12) 4_554 . ?
N3 Zn1 N3A 98.3(7) 2_565 . ?
O41B Zn1 O1 104.7(9) 4_554 . ?
N3 Zn1 O1 109.5(8) 2_565 . ?
N3A Zn1 O1 109.8(5) . . ?
O41B Zn1 O41A 14.4(18) 4_554 4_554 ?
N3 Zn1 O41A 112.6(11) 2_565 4_554 ?
N3A Zn1 O41A 121.1(10) . 4_554 ?
O1 Zn1 O41A 105.2(6) . 4_554 ?
O41B Zn1 N2A 131.8(11) 4_554 2_565 ?
N3 Zn1 N2A 7.8(13) 2_565 2_565 ?
N3A Zn1 N2A 98.0(6) . 2_565 ?
O1 Zn1 N2A 102.5(4) . 2_565 ?
O41A Zn1 N2A 118.8(9) 4_554 2_565 ?
O41B Zn1 N2 117.0(12) 4_554 . ?
N3 Zn1 N2 96.9(8) 2_565 . ?
N3A Zn1 N2 9.8(9) . . ?
O1 Zn1 N2 101.4(4) . . ?
O41A Zn1 N2 129.9(10) 4_554 . ?
N2A Zn1 N2 95.3(5) 2_565 . ?
O41B Zn1 Zn1 142.2(9) 4_554 2_565 ?
N3 Zn1 Zn1 85.0(9) 2_565 2_565 ?
N3A Zn1 Zn1 85.5(6) . 2_565 ?
O1 Zn1 Zn1 38.238(18) . 2_565 ?
O41A Zn1 Zn1 143.2(6) 4_554 2_565 ?
N2A Zn1 Zn1 77.3(5) 2_565 2_565 ?
N2 Zn1 Zn1 75.6(4) . 2_565 ?
O22A Zn2 O21B 144.5(3) 8_667 . ?
O22A Zn2 N4 98.3(9) 8_667 8_667 ?
O21B Zn2 N4 106.2(9) . 8_667 ?
O22A Zn2 N1 109.6(7) 8_667 . ?
O21B Zn2 N1 95.0(7) . . ?
N4 Zn2 N1 92.2(8) 8_667 . ?
O22A Zn2 N4A 97.7(7) 8_667 . ?
O21B Zn2 N4A 106.5(7) . . ?
N4 Zn2 N4A 92.1(8) 8_667 . ?
N1 Zn2 N4A 12.0(11) . . ?
O22A Zn2 N1A 102.1(8) 8_667 8_667 ?
O21B Zn2 N1A 100.8(8) . 8_667 ?
N4 Zn2 N1A 5.9(15) 8_667 8_667 ?
N1 Zn2 N1A 95.2(9) . 8_667 ?
N4A Zn2 N1A 96.0(6) . 8_667 ?
O22A Zn2 O22B 101.1(4) 8_667 . ?
O21B Zn2 O22B 50.0(4) . . ?
N4 Zn2 O22B 100.0(8) 8_667 . ?
N1 Zn2 O22B 144.9(8) . . ?
N4A Zn2 O22B 155.8(7) . . ?
N1A Zn2 O22B 94.7(7) 8_667 . ?
O22A Zn2 C21A 24.4(4) 8_667 8_667 ?
O21B Zn2 C21A 124.3(4) . 8_667 ?
N4 Zn2 C21A 122.7(10) 8_667 8_667 ?
N1 Zn2 C21A 107.1(8) . 8_667 ?
N4A Zn2 C21A 97.2(7) . 8_667 ?
N1A Zn2 C21A 126.2(9) 8_667 8_667 ?
O22B Zn2 C21A 93.8(5) . 8_667 ?
O22A Zn2 O21A 50.9(4) 8_667 8_667 ?
O21B Zn2 O21A 100.9(4) . 8_667 ?
N4 Zn2 O21A 149.1(10) 8_667 8_667 ?
N1 Zn2 O21A 99.9(7) . 8_667 ?
N4A Zn2 O21A 94.2(6) . 8_667 ?
N1A Zn2 O21A 152.3(8) 8_667 8_667 ?
O22B Zn2 O21A 86.2(5) . 8_667 ?
C21A Zn2 O21A 26.5(3) 8_667 8_667 ?
O22A Zn2 C21B 124.0(4) 8_667 . ?
O21B Zn2 C21B 23.9(4) . . ?
N4 Zn2 C21B 106.0(10) 8_667 . ?
N1 Zn2 C21B 118.7(8) . . ?
N4A Zn2 C21B 130.0(7) . . ?
N1A Zn2 C21B 100.1(8) 8_667 . ?
O22B Zn2 C21B 26.2(3) . . ?
C21A Zn2 C21B 109.9(5) 8_667 . ?
O21A Zn2 C21B 92.9(5) 8_667 . ?
Zn1 O1 Zn1 112.524(19) 2_565 8_666 ?
Zn1 O1 Zn1 112.524(19) 2_565 7_566 ?
Zn1 O1 Zn1 103.52(4) 8_666 7_566 ?
Zn1 O1 Zn1 103.52(4) 2_565 . ?
Zn1 O1 Zn1 112.524(19) 8_666 . ?
Zn1 O1 Zn1 112.524(19) 7_566 . ?
N1 C1 N5 118.4(17) . . ?
N1 C1 C4 117.4(18) . . ?
N5 C1 C4 124.2(17) . . ?
C1 N1 C2 121(2) . . ?
C1 N1 Zn2 123.6(17) . . ?
C2 N1 Zn2 113.9(18) . . ?
N2 C2 N1 123(2) . . ?
N2 C2 H2A 118.5 . . ?
N1 C2 H2A 118.5 . . ?
C2 N2 C3 115(2) . . ?
C2 N2 Zn1 118.1(17) . . ?
C3 N2 Zn1 125.6(14) . . ?
C4 C3 N3 115.0(17) . . ?
C4 C3 N2 125.9(18) . . ?
N3 C3 N2 119(2) . . ?
C4 C3 C5 73.1(13) . . ?
N3 C3 C5 42.0(15) . . ?
N2 C3 C5 161(2) . . ?
C3 C4 N4 123.0(19) . . ?
C3 C4 C1 117.7(14) . . ?
N4 C4 C1 118.6(19) . . ?
C3 C4 C5 70.0(14) . . ?
N4 C4 C5 53(2) . . ?
C1 C4 C5 171.0(15) . . ?
N3 C5 N4 119(2) . . ?
N3 C5 C3 42.9(13) . . ?
N4 C5 C3 76.0(15) . . ?
N3 C5 C4 79.8(16) . . ?
N4 C5 C4 39.1(11) . . ?
C3 C5 C4 36.9(10) . . ?
N3 C5 H5A 120.5 . . ?
N4 C5 H5A 120.5 . . ?
C3 C5 H5A 163.5 . . ?
C4 C5 H5A 159.5 . . ?
C5 N3 C3 95.1(19) . . ?
C5 N3 Zn1 129.7(18) . 2_565 ?
C3 N3 Zn1 133(2) . 2_565 ?
C4 N4 C5 88(2) . . ?
C4 N4 Zn2 161(2) . 7_567 ?
C5 N4 Zn2 110.0(19) . 7_567 ?
C4A C1A N5A 128.9(18) . . ?
C4A C1A N1A 106.7(17) . . ?
N5A C1A N1A 124.4(14) . . ?
C2A N1A C1A 126(2) . . ?
C2A N1A Zn2 124(2) . 7_567 ?
C1A N1A Zn2 108.6(16) . 7_567 ?
C2A N2A C3A 116.2(18) . . ?
C2A N2A Zn1 121.1(15) . 2_565 ?
C3A N2A Zn1 121.6(13) . 2_565 ?
N1A C2A N2A 126(3) . . ?
N1A C2A H2AA 116.9 . . ?
N2A C2A H2AA 116.9 . . ?
N2A C3A C4A 122.6(15) . . ?
N2A C3A N3A 128.7(16) . . ?
C4A C3A N3A 108.7(13) . . ?
C1A C4A C3A 122.2(16) . . ?
C1A C4A N4A 129.8(17) . . ?
C3A C4A N4A 107.9(12) . . ?
N4A C5A N3A 117(2) . . ?
N4A C5A H5AA 121.3 . . ?
N3A C5A H5AA 121.3 . . ?
C5A N3A C3A 103.7(15) . . ?
C5A N3A Zn1 128.9(14) . . ?
C3A N3A Zn1 126.1(14) . . ?
C5A N4A C4A 102.3(18) . . ?
C5A N4A Zn2 118.4(14) . . ?
C4A N4A Zn2 137.8(15) . . ?
C21B O21B Zn2 108.5(10) . . ?
C21B O22B Zn2 79.2(10) . . ?
O21B C21B O22B 121.9(16) . . ?
O21B C21B C22B 117.7(15) . . ?
O22B C21B C22B 120.3(16) . . ?
O21B C21B Zn2 47.6(7) . . ?
O22B C21B Zn2 74.6(10) . . ?
C22B C21B Zn2 162.9(13) . . ?
C23B C22B C27B 120.0 . . ?
C23B C22B C21B 118.7(15) . . ?
C27B C22B C21B 121.2(15) . . ?
C22B C23B C24B 120.0 . . ?
C22B C23B H23A 120.0 . . ?
C24B C23B H23A 120.0 . . ?
C25B C24B C23B 120.0 . . ?
C25B C24B H24A 120.0 . . ?
C23B C24B H24A 120.0 . . ?
C24B C25B C26B 120.0 . . ?
C24B C25B C32B 97(2) . . ?
C26B C25B C32B 142(2) . . ?
C27B C26B C25B 120.0 . . ?
C27B C26B H26A 120.0 . . ?
C25B C26B H26A 120.0 . . ?
C26B C27B C22B 120.0 . . ?
C26B C27B H27A 120.0 . . ?
C22B C27B H27A 120.0 . . ?
C40B O41B Zn1 115(2) . 3_556 ?
O42B C40B O41B 118.0(14) . . ?
O42B C40B C41B 116.0(11) . . ?
O41B C40B C41B 120.4(18) . . ?
C46B C41B C42B 105.7(19) . . ?
C46B C41B C40B 128.4(17) . . ?
C42B C41B C40B 125.8(16) . . ?
C43B C42B C41B 124.0(19) . . ?
C43B C42B H42A 118.0 . . ?
C41B C42B H42A 118.0 . . ?
C44B C43B C42B 124(2) . . ?
C44B C43B H43A 117.9 . . ?
C42B C43B H43A 117.9 . . ?
C43B C44B C45B 117(2) . . ?
C43B C44B C31B 123(2) . . ?
C45B C44B C31B 120(2) . . ?
C44B C45B C46B 114(2) . . ?
C44B C45B H45A 123.0 . . ?
C46B C45B H45A 123.0 . . ?
C41B C46B C45B 132(2) . . ?
C41B C46B H46A 114.1 . . ?
C45B C46B H46A 114.1 . . ?
C32B C31B C44B 124(4) . . ?
C32B C31B H31A 118.0 . . ?
C44B C31B H31A 118.0 . . ?
C31B C32B C25B 147(4) . . ?
C31B C32B H32A 106.5 . . ?
C25B C32B H32A 106.5 . . ?
C21A O21A Zn2 75.9(10) . 7_567 ?
C21A O22A Zn2 106.4(10) . 7_567 ?
O22A C21A O21A 126.8(16) . . ?
O22A C21A C22A 117.0(15) . . ?
O21A C21A C22A 115.8(16) . . ?
O22A C21A Zn2 49.2(7) . 7_567 ?
O21A C21A Zn2 77.7(10) . 7_567 ?
C22A C21A Zn2 163.8(13) . 7_567 ?
C23A C22A C27A 120.0 . . ?
C23A C22A C21A 122.0(14) . . ?
C27A C22A C21A 117.8(14) . . ?
C24A C23A C22A 120.0 . . ?
C24A C23A H23B 120.0 . . ?
C22A C23A H23B 120.0 . . ?
C23A C24A C25A 120.0 . . ?
C23A C24A H24B 120.0 . . ?
C25A C24A H24B 120.0 . . ?
C26A C25A C24A 120.0 . . ?
C26A C25A C31A 97(2) . . ?
C24A C25A C31A 143(2) . . ?
C27A C26A C25A 120.0 . . ?
C27A C26A H26B 120.0 . . ?
C25A C26A H26B 120.0 . . ?
C26A C27A C22A 120.0 . . ?
C26A C27A H27B 120.0 . . ?
C22A C27A H27B 120.0 . . ?
C46A C41A C42A 115(2) . . ?
C43A C42A C41A 119(2) . . ?
C43A C42A H42B 120.4 . . ?
C41A C42A H42B 120.4 . . ?
C42A C43A C44A 129(2) . . ?
C42A C43A H43B 115.5 . . ?
C44A C43A H43B 115.5 . . ?
C45A C44A C43A 108(2) . . ?
C45A C44A C32A 119(2) . . ?
C43A C44A C32A 133(3) . . ?
C44A C45A C46A 127(3) . . ?
C44A C45A H45B 116.5 . . ?
C46A C45A H45B 116.5 . . ?
C41A C46A C45A 119(3) . . ?
C41A C46A H46B 120.3 . . ?
C45A C46A H46B 120.3 . . ?
C32A C31A C25A 146(4) . . ?
C32A C31A H31B 106.9 . . ?
C25A C31A H31B 106.9 . . ?
C31A C32A C44A 114(3) . . ?
C31A C32A H32B 122.8 . . ?
C44A C32A H32B 122.8 . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        25.35
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.700
_refine_diff_density_min         -0.571
_refine_diff_density_rms         0.094


_database_code_depnum_ccdc_archive 'CCDC 931058'