# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2011


data_global
_journal_name_full               Chem.Commun.
_journal_coden_cambridge         0182
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
_publ_contact_author_email       ' hyg2070@iccas.ac.cn'
_publ_contact_author_name        'Han-Yuan Gong'
loop_
_publ_author_name
'Han-Yuan Gong'
'Brett M. Rambo'
'Won Cho'
'Vincent M. Lynch'
'Moonhyun Oh'
'Jonathan L. Sessler'

data_c
_database_code_depnum_ccdc_archive 'CCDC 797584'
#TrackingRef 'MORF-1.CIF'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            
;
cyclo(2)(2,6-di(1H-imidazol-1-yl)pyridine)(2)(1,4-
dimethylenebenzene)_2 (Zn 2+)_4 di-2,6-naphthalenedicarboxylate_6 H2O
;
_chemical_melting_point          ?
_chemical_formula_moiety         
'C38 H34 N10 4+, 2 Zn 2+, 4(C12 H6 O4) 2-, 6(H2 O) '
_chemical_formula_sum            'C86 H58 N10 O22 Zn2'
_chemical_formula_weight         1714.16

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           Monoclinic
_symmetry_space_group_name_H-M   P21/c

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

_cell_length_a                   10.195(2)
_cell_length_b                   21.342(4)
_cell_length_c                   18.533(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.96(3)
_cell_angle_gamma                90.00
_cell_volume                     3929.7(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    6906
_cell_measurement_theta_min      1.48
_cell_measurement_theta_max      25.00

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.384
_exptl_crystal_size_mid          0.253
_exptl_crystal_size_min          0.064
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1760
_exptl_absorpt_coefficient_mu    0.695
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8210
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      223(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  
;
Mercury2 (2x2 bin mode)
;
_diffrn_measurement_method       dtprofit.ref
_diffrn_detector_area_resol_mean 13.6612
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            27304
_diffrn_reflns_av_R_equivalents  0.0730
_diffrn_reflns_av_sigmaI/netI    0.0835
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.48
_diffrn_reflns_theta_max         25.00
_reflns_number_total             6906
_reflns_number_gt                4879
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_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^)+(0.0100P)^2^+17.5000P] 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         6906
_refine_ls_number_parameters     550
_refine_ls_number_restraints     366
_refine_ls_R_factor_all          0.0957
_refine_ls_R_factor_gt           0.0622
_refine_ls_wR_factor_ref         0.1459
_refine_ls_wR_factor_gt          0.1245
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      1.002
_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 0.34843(6) 0.65082(3) 0.78606(3) 0.03200(16) Uani 1 1 d U . .
O1 O 0.3568(5) 0.5290(3) 0.8837(3) 0.0911(18) Uani 1 1 d U . .
O1W O 0.4597(5) 0.4198(2) 0.9591(3) 0.0811(15) Uani 1 1 d U . .
O2 O 0.2387(4) 0.61577(18) 0.8498(2) 0.0473(10) Uani 1 1 d U . .
O2W O 0.0743(6) 0.4650(3) 0.5648(4) 0.113(2) Uani 1 1 d U . .
O3W O 0.1860(10) 0.4614(5) 0.7494(6) 0.086(3) Uani 0.50 1 d PU . .
O3 O 1.1306(4) 0.7304(2) 1.2948(2) 0.0636(12) Uani 1 1 d U . .
O4W O 0.0632(10) 0.8855(4) 0.8578(5) 0.072(3) Uani 0.50 1 d PU . .
O4 O 1.2300(4) 0.78911(19) 1.2222(2) 0.0516(10) Uani 1 1 d U . .
O5 O 0.2275(4) 0.5591(2) 0.6601(2) 0.0621(12) Uani 1 1 d U . .
O6 O 0.4247(4) 0.60080(17) 0.71744(19) 0.0427(9) Uani 1 1 d U . .
O7 O 0.6162(4) 0.72447(19) 0.7815(2) 0.0499(10) Uani 1 1 d U . .
O8 O 0.4987(4) 0.68466(19) 0.8594(2) 0.0477(10) Uani 1 1 d U . .
N1 N 0.8569(5) 0.6199(2) 0.7117(2) 0.0420(11) Uani 1 1 d U . .
N2 N 0.7194(4) 0.6418(2) 0.6079(2) 0.0385(10) Uani 1 1 d U . .
N3 N 0.6033(4) 0.6487(2) 0.4860(2) 0.0410(11) Uani 1 1 d U . .
N4 N 0.5046(5) 0.6510(2) 0.3604(2) 0.0448(11) Uani 1 1 d U . .
N5 N 0.4458(6) 0.6358(2) 0.2425(3) 0.0545(13) Uani 1 1 d U . .
C1 C 0.9054(6) 0.6081(3) 0.7921(3) 0.0480(15) Uani 1 1 d U . .
H1A H 0.8784 0.6422 0.8202 0.058 Uiso 1 1 calc R . .
H1B H 1.0029 0.6055 0.8045 0.058 Uiso 1 1 calc R . .
C2 C 0.7388(6) 0.6450(2) 0.6819(3) 0.0413(13) Uani 1 1 d U . .
H2A H 0.6790 0.6620 0.7078 0.050 Uiso 1 1 calc R . .
C3 C 0.9156(6) 0.5996(3) 0.6557(3) 0.0477(15) Uani 1 1 d U . .
H3A H 0.9992 0.5804 0.6618 0.057 Uiso 1 1 calc R . .
C4 C 0.8306(5) 0.6125(3) 0.5907(3) 0.0428(13) Uani 1 1 d U . .
H4A H 0.8435 0.6037 0.5436 0.051 Uiso 1 1 calc R . .
C5 C 0.6042(6) 0.6639(3) 0.5554(3) 0.0418(13) Uani 1 1 d U . .
C6 C 0.5047(6) 0.6984(3) 0.5778(3) 0.0476(14) Uani 1 1 d U . .
H6A H 0.5093 0.7073 0.6274 0.057 Uiso 1 1 calc R . .
C7 C 0.3982(6) 0.7189(3) 0.5224(4) 0.0561(16) Uani 1 1 d U . .
H7A H 0.3299 0.7427 0.5346 0.067 Uiso 1 1 calc R . .
C8 C 0.3932(6) 0.7041(3) 0.4494(4) 0.0539(16) Uani 1 1 d U . .
H8A H 0.3221 0.7171 0.4116 0.065 Uiso 1 1 calc R . .
C9 C 0.4985(6) 0.6690(3) 0.4347(3) 0.0430(14) Uani 1 1 d U . .
C10 C 0.4061(7) 0.6595(3) 0.3000(3) 0.0518(15) Uani 1 1 d U . .
H10A H 0.3238 0.6788 0.2986 0.062 Uiso 1 1 calc R . .
C11 C 0.6105(6) 0.6204(3) 0.3403(3) 0.0520(15) Uani 1 1 d U . .
H11A H 0.6917 0.6087 0.3712 0.062 Uiso 1 1 calc R . .
C12 C 0.5717(7) 0.6111(3) 0.2666(4) 0.0601(17) Uani 1 1 d U . .
H12A H 0.6221 0.5913 0.2372 0.072 Uiso 1 1 calc R . .
C13 C 0.3568(7) 0.6264(3) 0.1675(3) 0.0587(17) Uani 1 1 d U . .
H13A H 0.4105 0.6240 0.1305 0.070 Uiso 1 1 calc R . .
H13B H 0.2949 0.6614 0.1552 0.070 Uiso 1 1 calc R . .
C14 C 0.2788(6) 0.5657(3) 0.1686(3) 0.0472(15) Uani 1 1 d U . .
C15 C 0.3265(6) 0.5100(3) 0.1458(3) 0.0516(15) Uani 1 1 d U . .
H15A H 0.3998 0.5102 0.1237 0.062 Uiso 1 1 calc R . .
C16 C 0.2642(6) 0.4540(3) 0.1562(3) 0.0494(15) Uani 1 1 d U . .
H16A H 0.2967 0.4165 0.1414 0.059 Uiso 1 1 calc R . .
C17 C 0.1545(6) 0.4532(3) 0.1884(3) 0.0415(13) Uani 1 1 d U . .
C18 C 0.1041(6) 0.5094(3) 0.2094(3) 0.0499(15) Uani 1 1 d U . .
H18A H 0.0289 0.5094 0.2300 0.060 Uiso 1 1 calc R . .
C19 C 0.1662(6) 0.5647(3) 0.1992(3) 0.0543(16) Uani 1 1 d U . .
H19A H 0.1324 0.6021 0.2131 0.065 Uiso 1 1 calc R . .
C20 C 0.2635(6) 0.5657(3) 0.8868(3) 0.0474(15) Uani 1 1 d U . .
C21 C 0.1006(6) 0.6000(3) 0.9635(3) 0.0428(13) Uani 1 1 d U . .
H21A H 0.1225 0.6413 0.9556 0.051 Uiso 1 1 calc R . .
C22 C 0.1667(5) 0.5502(3) 0.9350(3) 0.0405(13) Uani 1 1 d U . .
C23 C 0.1348(5) 0.4897(3) 0.9468(3) 0.0419(13) Uani 1 1 d U . .
H23A H 0.1806 0.4574 0.9295 0.050 Uiso 1 1 calc R . .
C24 C 0.0324(5) 0.4752(2) 0.9855(3) 0.0340(12) Uani 1 1 d U . .
C25 C -0.0048(6) 0.4129(3) 0.9975(3) 0.0444(14) Uani 1 1 d U . .
H25A H 0.0368 0.3800 0.9784 0.053 Uiso 1 1 calc R . .
C26 C 1.1342(6) 0.7545(3) 1.2341(3) 0.0473(14) Uani 1 1 d U . .
C27 C 0.3505(6) 0.5681(3) 0.6667(3) 0.0401(13) Uani 1 1 d U . .
C28 C 0.3637(5) 0.5376(2) 0.5386(3) 0.0391(13) Uani 1 1 d U . .
H28A H 0.2769 0.5531 0.5220 0.047 Uiso 1 1 calc R . .
C29 C 0.4228(5) 0.5390(2) 0.6127(3) 0.0356(12) Uani 1 1 d U . .
C30 C 0.5532(5) 0.5147(2) 0.6388(3) 0.0391(13) Uani 1 1 d U . .
H30A H 0.5926 0.5162 0.6892 0.047 Uiso 1 1 calc R . .
C31 C 0.6232(6) 0.4885(2) 0.5905(3) 0.0393(13) Uani 1 1 d U . .
H31A H 0.7082 0.4714 0.6083 0.047 Uiso 1 1 calc R . .
C32 C 0.5651(5) 0.4878(2) 0.5140(3) 0.0327(11) Uani 1 1 d U . .
C33 C 0.6024(5) 0.7097(2) 0.8442(3) 0.0374(12) Uani 1 1 d U . .
C34 C 0.7169(5) 0.7219(2) 0.9107(3) 0.0356(12) Uani 1 1 d U . .
C35 C 0.7058(5) 0.7028(2) 0.9799(3) 0.0355(12) Uani 1 1 d U . .
H35A H 0.6289 0.6816 0.9854 0.043 Uiso 1 1 calc R . .
C36 C 0.8112(5) 0.7150(2) 1.0437(3) 0.0343(12) Uani 1 1 d U . .
C37 C 0.8037(5) 0.6956(3) 1.1154(3) 0.0416(13) Uani 1 1 d U . .
H37A H 0.7279 0.6740 1.1218 0.050 Uiso 1 1 calc R . .
C38 C 0.9052(5) 0.7077(3) 1.1756(3) 0.0437(14) Uani 1 1 d U . .
H38A H 0.8983 0.6943 1.2224 0.052 Uiso 1 1 calc R . .
C39 C 1.0216(5) 0.7409(2) 1.1667(3) 0.0373(12) Uani 1 1 d U . .
C40 C 1.0312(5) 0.7603(2) 1.0983(3) 0.0408(13) Uani 1 1 d U . .
H40A H 1.1073 0.7823 1.0931 0.049 Uiso 1 1 calc R . .
C41 C 0.9271(5) 0.7478(2) 1.0339(3) 0.0355(12) Uani 1 1 d U . .
C42 C 0.9362(6) 0.7674(3) 0.9618(3) 0.0448(14) Uani 1 1 d U . .
H42A H 1.0119 0.7890 0.9553 0.054 Uiso 1 1 calc R . .
C43 C 0.8337(6) 0.7544(3) 0.9021(3) 0.0447(14) Uani 1 1 d U . .
H43A H 0.8408 0.7671 0.8551 0.054 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Zn1 0.0287(3) 0.0400(3) 0.0268(3) -0.0021(3) 0.0051(2) 0.0004(3)
O1 0.074(3) 0.102(4) 0.118(4) 0.052(3) 0.065(3) 0.040(3)
O1W 0.069(3) 0.072(3) 0.105(4) 0.012(3) 0.024(3) -0.005(3)
O2 0.044(2) 0.052(2) 0.049(2) 0.0125(19) 0.0188(19) 0.0002(18)
O2W 0.098(4) 0.109(5) 0.140(5) -0.037(4) 0.043(4) -0.029(3)
O3W 0.070(6) 0.087(6) 0.113(7) -0.001(5) 0.045(5) 0.009(5)
O3 0.061(3) 0.082(3) 0.040(2) 0.011(2) -0.006(2) -0.016(2)
O4W 0.134(7) 0.033(4) 0.075(5) -0.017(4) 0.081(5) -0.023(4)
O4 0.046(2) 0.062(3) 0.042(2) -0.0067(19) 0.0002(19) -0.015(2)
O5 0.041(2) 0.085(3) 0.064(3) -0.029(2) 0.019(2) -0.008(2)
O6 0.040(2) 0.052(2) 0.036(2) -0.0142(17) 0.0078(18) 0.0016(18)
O7 0.055(3) 0.055(3) 0.038(2) -0.0041(18) 0.0059(19) 0.000(2)
O8 0.036(2) 0.066(3) 0.037(2) -0.0137(19) 0.0001(18) -0.0063(19)
N1 0.039(3) 0.041(3) 0.041(3) 0.004(2) 0.001(2) -0.003(2)
N2 0.038(3) 0.037(3) 0.039(2) 0.0057(19) 0.006(2) -0.003(2)
N3 0.046(3) 0.032(2) 0.041(3) 0.007(2) 0.002(2) -0.009(2)
N4 0.054(3) 0.036(3) 0.040(3) 0.005(2) 0.001(2) -0.011(2)
N5 0.066(3) 0.048(3) 0.044(3) 0.009(2) 0.002(3) -0.015(3)
C1 0.048(3) 0.050(3) 0.038(3) 0.001(3) -0.007(3) -0.002(3)
C2 0.048(3) 0.036(3) 0.039(3) 0.001(2) 0.007(3) -0.004(3)
C3 0.039(3) 0.051(4) 0.054(4) 0.009(3) 0.013(3) -0.002(3)
C4 0.038(3) 0.051(3) 0.041(3) 0.003(3) 0.012(3) -0.003(3)
C5 0.042(3) 0.040(3) 0.042(3) 0.009(2) 0.006(3) -0.007(2)
C6 0.047(3) 0.050(3) 0.046(3) 0.005(3) 0.012(3) 0.001(3)
C7 0.042(3) 0.062(4) 0.062(4) 0.009(3) 0.009(3) 0.002(3)
C8 0.047(4) 0.053(4) 0.058(4) 0.010(3) 0.003(3) -0.005(3)
C9 0.045(3) 0.035(3) 0.045(3) 0.008(2) 0.000(3) -0.012(2)
C10 0.063(4) 0.039(3) 0.046(3) 0.004(3) -0.003(3) -0.010(3)
C11 0.049(4) 0.057(4) 0.047(3) 0.003(3) 0.006(3) -0.012(3)
C12 0.064(4) 0.063(4) 0.054(4) 0.001(3) 0.016(3) -0.016(3)
C13 0.079(4) 0.049(4) 0.042(3) 0.010(3) 0.000(3) -0.010(3)
C14 0.060(4) 0.046(3) 0.029(3) 0.004(2) -0.005(3) -0.006(3)
C15 0.060(4) 0.054(4) 0.040(3) 0.001(3) 0.010(3) -0.005(3)
C16 0.059(4) 0.045(3) 0.043(3) -0.001(3) 0.006(3) 0.006(3)
C17 0.048(3) 0.041(3) 0.029(3) -0.001(2) -0.004(3) -0.001(2)
C18 0.054(4) 0.048(4) 0.048(3) 0.000(3) 0.010(3) 0.000(3)
C19 0.063(4) 0.048(4) 0.047(3) -0.001(3) 0.001(3) 0.007(3)
C20 0.037(3) 0.060(4) 0.048(3) 0.010(3) 0.015(3) 0.003(3)
C21 0.047(3) 0.042(3) 0.041(3) 0.003(2) 0.012(3) -0.002(2)
C22 0.032(3) 0.057(4) 0.033(3) 0.007(2) 0.008(2) 0.002(2)
C23 0.040(3) 0.050(3) 0.039(3) 0.003(2) 0.016(3) 0.010(3)
C24 0.035(3) 0.037(3) 0.029(3) 0.003(2) 0.006(2) 0.007(2)
C25 0.052(3) 0.040(3) 0.046(3) -0.001(2) 0.020(3) 0.008(3)
C26 0.047(3) 0.048(3) 0.043(3) -0.007(3) -0.001(3) 0.002(3)
C27 0.041(3) 0.043(3) 0.039(3) -0.006(2) 0.015(3) 0.001(2)
C28 0.037(3) 0.038(3) 0.043(3) -0.005(2) 0.011(2) -0.004(2)
C29 0.041(3) 0.033(3) 0.034(3) -0.008(2) 0.012(2) -0.004(2)
C30 0.045(3) 0.039(3) 0.035(3) -0.003(2) 0.012(3) -0.004(2)
C31 0.039(3) 0.036(3) 0.041(3) -0.002(2) 0.004(2) -0.005(2)
C32 0.036(3) 0.026(3) 0.036(3) -0.001(2) 0.008(2) -0.005(2)
C33 0.042(3) 0.030(3) 0.038(3) -0.012(2) 0.006(2) 0.007(2)
C34 0.037(3) 0.031(3) 0.035(3) -0.007(2) 0.001(2) 0.005(2)
C35 0.029(3) 0.032(3) 0.043(3) -0.005(2) 0.002(2) 0.004(2)
C36 0.030(3) 0.032(3) 0.039(3) -0.002(2) 0.004(2) 0.005(2)
C37 0.039(3) 0.044(3) 0.041(3) -0.003(2) 0.008(3) -0.007(2)
C38 0.041(3) 0.049(3) 0.038(3) 0.001(2) 0.004(3) 0.000(3)
C39 0.040(3) 0.034(3) 0.035(3) -0.002(2) 0.003(2) 0.006(2)
C40 0.037(3) 0.039(3) 0.043(3) 0.000(2) 0.003(3) 0.001(2)
C41 0.035(3) 0.031(3) 0.040(3) -0.006(2) 0.007(2) 0.002(2)
C42 0.042(3) 0.046(3) 0.046(3) 0.000(3) 0.010(3) -0.005(3)
C43 0.047(3) 0.049(3) 0.037(3) 0.001(2) 0.007(3) -0.004(3)

_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 O8 1.944(4) . ?
Zn1 O2 1.949(4) . ?
Zn1 O6 1.950(3) . ?
Zn1 O4 1.966(4) 4_475 ?
O1 C20 1.244(7) . ?
O2 C20 1.265(7) . ?
O3 C26 1.245(7) . ?
O4 C26 1.282(7) . ?
O4 Zn1 1.966(4) 4_676 ?
O5 C27 1.247(6) . ?
O6 C27 1.275(6) . ?
O7 C33 1.244(6) . ?
O8 C33 1.271(6) . ?
N1 C2 1.320(7) . ?
N1 C3 1.379(7) . ?
N1 C1 1.483(7) . ?
N2 C2 1.342(6) . ?
N2 C4 1.392(7) . ?
N2 C5 1.427(7) . ?
N3 C5 1.324(7) . ?
N3 C9 1.333(7) . ?
N4 C10 1.339(7) . ?
N4 C11 1.383(8) . ?
N4 C9 1.444(7) . ?
N5 C10 1.322(8) . ?
N5 C12 1.366(8) . ?
N5 C13 1.494(7) . ?
C1 C17 1.520(8) 3_666 ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 H2A 0.9300 . ?
C3 C4 1.345(8) . ?
C3 H3A 0.9300 . ?
C4 H4A 0.9300 . ?
C5 C6 1.390(8) . ?
C6 C7 1.387(8) . ?
C6 H6A 0.9300 . ?
C7 C8 1.380(8) . ?
C7 H7A 0.9300 . ?
C8 C9 1.385(8) . ?
C8 H8A 0.9300 . ?
C10 H10A 0.9300 . ?
C11 C12 1.349(8) . ?
C11 H11A 0.9300 . ?
C12 H12A 0.9300 . ?
C13 C14 1.523(8) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.385(8) . ?
C14 C19 1.390(8) . ?
C15 C16 1.388(8) . ?
C15 H15A 0.9300 . ?
C16 C17 1.380(8) . ?
C16 H16A 0.9300 . ?
C17 C18 1.394(8) . ?
C17 C1 1.520(8) 3_666 ?
C18 C19 1.373(8) . ?
C18 H18A 0.9300 . ?
C19 H19A 0.9300 . ?
C20 C22 1.508(7) . ?
C21 C25 1.368(7) 3_567 ?
C21 C22 1.421(7) . ?
C21 H21A 0.9300 . ?
C22 C23 1.360(8) . ?
C23 C24 1.427(7) . ?
C23 H23A 0.9300 . ?
C24 C25 1.412(7) . ?
C24 C24 1.418(9) 3_567 ?
C25 C21 1.368(7) 3_567 ?
C25 H25A 0.9300 . ?
C26 C39 1.522(7) . ?
C27 C29 1.504(7) . ?
C28 C29 1.370(7) . ?
C28 C32 1.446(7) 3_666 ?
C28 H28A 0.9300 . ?
C29 C30 1.408(7) . ?
C30 C31 1.383(7) . ?
C30 H30A 0.9300 . ?
C31 C32 1.407(7) . ?
C31 H31A 0.9300 . ?
C32 C32 1.412(10) 3_666 ?
C32 C28 1.446(7) 3_666 ?
C33 C34 1.517(7) . ?
C34 C35 1.375(7) . ?
C34 C43 1.417(7) . ?
C35 C36 1.433(7) . ?
C35 H35A 0.9300 . ?
C36 C37 1.410(7) . ?
C36 C41 1.419(7) . ?
C37 C38 1.365(7) . ?
C37 H37A 0.9300 . ?
C38 C39 1.424(7) . ?
C38 H38A 0.9300 . ?
C39 C40 1.357(7) . ?
C40 C41 1.433(7) . ?
C40 H40A 0.9300 . ?
C41 C42 1.422(7) . ?
C42 C43 1.371(7) . ?
C42 H42A 0.9300 . ?
C43 H43A 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
O8 Zn1 O2 100.86(17) . . ?
O8 Zn1 O6 107.00(16) . . ?
O2 Zn1 O6 123.50(17) . . ?
O8 Zn1 O4 117.39(18) . 4_475 ?
O2 Zn1 O4 104.87(17) . 4_475 ?
O6 Zn1 O4 104.18(16) . 4_475 ?
C20 O2 Zn1 125.5(4) . . ?
C26 O4 Zn1 131.4(4) . 4_676 ?
C27 O6 Zn1 121.6(3) . . ?
C33 O8 Zn1 124.5(3) . . ?
C2 N1 C3 108.7(5) . . ?
C2 N1 C1 123.8(5) . . ?
C3 N1 C1 126.9(5) . . ?
C2 N2 C4 108.4(5) . . ?
C2 N2 C5 126.2(5) . . ?
C4 N2 C5 125.4(5) . . ?
C5 N3 C9 116.3(5) . . ?
C10 N4 C11 108.8(5) . . ?
C10 N4 C9 125.3(5) . . ?
C11 N4 C9 125.9(5) . . ?
C10 N5 C12 108.6(5) . . ?
C10 N5 C13 124.7(6) . . ?
C12 N5 C13 125.6(6) . . ?
N1 C1 C17 109.0(4) . 3_666 ?
N1 C1 H1A 109.9 . . ?
C17 C1 H1A 109.9 3_666 . ?
N1 C1 H1B 109.9 . . ?
C17 C1 H1B 109.9 3_666 . ?
H1A C1 H1B 108.3 . . ?
N1 C2 N2 108.6(5) . . ?
N1 C2 H2A 125.7 . . ?
N2 C2 H2A 125.7 . . ?
C4 C3 N1 108.0(5) . . ?
C4 C3 H3A 126.0 . . ?
N1 C3 H3A 126.0 . . ?
C3 C4 N2 106.3(5) . . ?
C3 C4 H4A 126.9 . . ?
N2 C4 H4A 126.9 . . ?
N3 C5 C6 124.9(5) . . ?
N3 C5 N2 114.0(5) . . ?
C6 C5 N2 121.1(5) . . ?
C7 C6 C5 116.7(6) . . ?
C7 C6 H6A 121.7 . . ?
C5 C6 H6A 121.7 . . ?
C8 C7 C6 120.3(6) . . ?
C8 C7 H7A 119.9 . . ?
C6 C7 H7A 119.9 . . ?
C7 C8 C9 117.1(6) . . ?
C7 C8 H8A 121.4 . . ?
C9 C8 H8A 121.4 . . ?
N3 C9 C8 124.7(6) . . ?
N3 C9 N4 113.2(5) . . ?
C8 C9 N4 122.1(5) . . ?
N5 C10 N4 108.3(6) . . ?
N5 C10 H10A 125.8 . . ?
N4 C10 H10A 125.8 . . ?
C12 C11 N4 105.9(6) . . ?
C12 C11 H11A 127.1 . . ?
N4 C11 H11A 127.1 . . ?
C11 C12 N5 108.3(6) . . ?
C11 C12 H12A 125.8 . . ?
N5 C12 H12A 125.8 . . ?
N5 C13 C14 108.2(4) . . ?
N5 C13 H13A 110.1 . . ?
C14 C13 H13A 110.1 . . ?
N5 C13 H13B 110.1 . . ?
C14 C13 H13B 110.1 . . ?
H13A C13 H13B 108.4 . . ?
C15 C14 C19 119.2(6) . . ?
C15 C14 C13 120.4(6) . . ?
C19 C14 C13 120.1(6) . . ?
C14 C15 C16 119.7(6) . . ?
C14 C15 H15A 120.2 . . ?
C16 C15 H15A 120.2 . . ?
C17 C16 C15 120.8(6) . . ?
C17 C16 H16A 119.6 . . ?
C15 C16 H16A 119.6 . . ?
C16 C17 C18 119.7(5) . . ?
C16 C17 C1 121.4(5) . 3_666 ?
C18 C17 C1 118.7(5) . 3_666 ?
C19 C18 C17 119.4(6) . . ?
C19 C18 H18A 120.3 . . ?
C17 C18 H18A 120.3 . . ?
C18 C19 C14 121.3(6) . . ?
C18 C19 H19A 119.4 . . ?
C14 C19 H19A 119.4 . . ?
O1 C20 O2 124.7(5) . . ?
O1 C20 C22 119.9(5) . . ?
O2 C20 C22 115.4(5) . . ?
C25 C21 C22 120.0(5) 3_567 . ?
C25 C21 H21A 120.0 3_567 . ?
C22 C21 H21A 120.0 . . ?
C23 C22 C21 119.9(5) . . ?
C23 C22 C20 121.0(5) . . ?
C21 C22 C20 119.0(5) . . ?
C22 C23 C24 121.1(5) . . ?
C22 C23 H23A 119.5 . . ?
C24 C23 H23A 119.5 . . ?
C25 C24 C24 118.6(6) . 3_567 ?
C25 C24 C23 122.5(5) . . ?
C24 C24 C23 118.9(6) 3_567 . ?
C21 C25 C24 121.4(5) 3_567 . ?
C21 C25 H25A 119.3 3_567 . ?
C24 C25 H25A 119.3 . . ?
O3 C26 O4 124.8(5) . . ?
O3 C26 C39 119.6(5) . . ?
O4 C26 C39 115.6(5) . . ?
O5 C27 O6 125.0(5) . . ?
O5 C27 C29 120.3(5) . . ?
O6 C27 C29 114.7(5) . . ?
C29 C28 C32 120.7(5) . 3_666 ?
C29 C28 H28A 119.7 . . ?
C32 C28 H28A 119.7 3_666 . ?
C28 C29 C30 120.4(5) . . ?
C28 C29 C27 120.3(5) . . ?
C30 C29 C27 119.3(5) . . ?
C31 C30 C29 120.7(5) . . ?
C31 C30 H30A 119.7 . . ?
C29 C30 H30A 119.7 . . ?
C30 C31 C32 119.7(5) . . ?
C30 C31 H31A 120.2 . . ?
C32 C31 H31A 120.2 . . ?
C31 C32 C32 121.0(6) . 3_666 ?
C31 C32 C28 121.4(5) . 3_666 ?
C32 C32 C28 117.5(6) 3_666 3_666 ?
O7 C33 O8 126.0(5) . . ?
O7 C33 C34 119.2(5) . . ?
O8 C33 C34 114.8(5) . . ?
C35 C34 C43 119.8(5) . . ?
C35 C34 C33 119.8(5) . . ?
C43 C34 C33 120.4(5) . . ?
C34 C35 C36 120.8(5) . . ?
C34 C35 H35A 119.6 . . ?
C36 C35 H35A 119.6 . . ?
C37 C36 C41 119.2(5) . . ?
C37 C36 C35 122.3(5) . . ?
C41 C36 C35 118.4(5) . . ?
C38 C37 C36 121.5(5) . . ?
C38 C37 H37A 119.2 . . ?
C36 C37 H37A 119.2 . . ?
C37 C38 C39 119.9(5) . . ?
C37 C38 H38A 120.1 . . ?
C39 C38 H38A 120.1 . . ?
C40 C39 C38 119.8(5) . . ?
C40 C39 C26 120.6(5) . . ?
C38 C39 C26 119.6(5) . . ?
C39 C40 C41 121.7(5) . . ?
C39 C40 H40A 119.1 . . ?
C41 C40 H40A 119.1 . . ?
C36 C41 C42 119.8(5) . . ?
C36 C41 C40 117.9(5) . . ?
C42 C41 C40 122.3(5) . . ?
C43 C42 C41 120.1(5) . . ?
C43 C42 H42A 120.0 . . ?
C41 C42 H42A 120.0 . . ?
C42 C43 C34 121.1(5) . . ?
C42 C43 H43A 119.5 . . ?
C34 C43 H43A 119.5 . . ?

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
O8 Zn1 O2 C20 -75.2(5) . . . . ?
O6 Zn1 O2 C20 43.8(5) . . . . ?
O4 Zn1 O2 C20 162.4(5) 4_475 . . . ?
O8 Zn1 O6 C27 173.9(4) . . . . ?
O2 Zn1 O6 C27 57.8(5) . . . . ?
O4 Zn1 O6 C27 -61.2(4) 4_475 . . . ?
O2 Zn1 O8 C33 175.8(4) . . . . ?
O6 Zn1 O8 C33 45.5(5) . . . . ?
O4 Zn1 O8 C33 -71.0(4) 4_475 . . . ?
C2 N1 C1 C17 81.8(6) . . . 3_666 ?
C3 N1 C1 C17 -88.4(7) . . . 3_666 ?
C3 N1 C2 N2 -0.3(6) . . . . ?
C1 N1 C2 N2 -172.1(5) . . . . ?
C4 N2 C2 N1 0.7(6) . . . . ?
C5 N2 C2 N1 -179.8(5) . . . . ?
C2 N1 C3 C4 -0.2(6) . . . . ?
C1 N1 C3 C4 171.3(5) . . . . ?
N1 C3 C4 N2 0.6(6) . . . . ?
C2 N2 C4 C3 -0.8(6) . . . . ?
C5 N2 C4 C3 179.6(5) . . . . ?
C9 N3 C5 C6 0.7(8) . . . . ?
C9 N3 C5 N2 -179.2(4) . . . . ?
C2 N2 C5 N3 -172.7(5) . . . . ?
C4 N2 C5 N3 6.8(7) . . . . ?
C2 N2 C5 C6 7.4(8) . . . . ?
C4 N2 C5 C6 -173.1(5) . . . . ?
N3 C5 C6 C7 -1.1(9) . . . . ?
N2 C5 C6 C7 178.7(5) . . . . ?
C5 C6 C7 C8 1.0(9) . . . . ?
C6 C7 C8 C9 -0.6(9) . . . . ?
C5 N3 C9 C8 -0.2(8) . . . . ?
C5 N3 C9 N4 179.6(4) . . . . ?
C7 C8 C9 N3 0.1(9) . . . . ?
C7 C8 C9 N4 -179.6(5) . . . . ?
C10 N4 C9 N3 172.5(5) . . . . ?
C11 N4 C9 N3 -5.2(7) . . . . ?
C10 N4 C9 C8 -7.7(8) . . . . ?
C11 N4 C9 C8 174.6(5) . . . . ?
C12 N5 C10 N4 0.5(7) . . . . ?
C13 N5 C10 N4 169.4(5) . . . . ?
C11 N4 C10 N5 -0.3(6) . . . . ?
C9 N4 C10 N5 -178.3(5) . . . . ?
C10 N4 C11 C12 -0.1(7) . . . . ?
C9 N4 C11 C12 177.9(5) . . . . ?
N4 C11 C12 N5 0.4(7) . . . . ?
C10 N5 C12 C11 -0.5(7) . . . . ?
C13 N5 C12 C11 -169.3(5) . . . . ?
C10 N5 C13 C14 -81.4(7) . . . . ?
C12 N5 C13 C14 85.6(7) . . . . ?
N5 C13 C14 C15 -94.1(7) . . . . ?
N5 C13 C14 C19 79.6(7) . . . . ?
C19 C14 C15 C16 -2.1(8) . . . . ?
C13 C14 C15 C16 171.5(5) . . . . ?
C14 C15 C16 C17 0.5(9) . . . . ?
C15 C16 C17 C18 1.3(9) . . . . ?
C15 C16 C17 C1 -173.2(5) . . . 3_666 ?
C16 C17 C18 C19 -1.5(8) . . . . ?
C1 C17 C18 C19 173.2(5) 3_666 . . . ?
C17 C18 C19 C14 -0.1(9) . . . . ?
C15 C14 C19 C18 2.0(9) . . . . ?
C13 C14 C19 C18 -171.8(5) . . . . ?
Zn1 O2 C20 O1 -5.4(10) . . . . ?
Zn1 O2 C20 C22 177.0(4) . . . . ?
C25 C21 C22 C23 -0.3(8) 3_567 . . . ?
C25 C21 C22 C20 175.0(5) 3_567 . . . ?
O1 C20 C22 C23 -31.6(9) . . . . ?
O2 C20 C22 C23 146.1(6) . . . . ?
O1 C20 C22 C21 153.3(6) . . . . ?
O2 C20 C22 C21 -29.1(8) . . . . ?
C21 C22 C23 C24 2.2(8) . . . . ?
C20 C22 C23 C24 -172.9(5) . . . . ?
C22 C23 C24 C25 178.8(5) . . . . ?
C22 C23 C24 C24 -2.8(9) . . . 3_567 ?
C24 C24 C25 C21 -0.3(9) 3_567 . . 3_567 ?
C23 C24 C25 C21 178.1(5) . . . 3_567 ?
Zn1 O4 C26 O3 -33.5(9) 4_676 . . . ?
Zn1 O4 C26 C39 149.2(4) 4_676 . . . ?
Zn1 O6 C27 O5 -8.0(8) . . . . ?
Zn1 O6 C27 C29 172.5(3) . . . . ?
C32 C28 C29 C30 -1.2(8) 3_666 . . . ?
C32 C28 C29 C27 177.3(5) 3_666 . . . ?
O5 C27 C29 C28 41.1(8) . . . . ?
O6 C27 C29 C28 -139.4(5) . . . . ?
O5 C27 C29 C30 -140.4(6) . . . . ?
O6 C27 C29 C30 39.1(7) . . . . ?
C28 C29 C30 C31 -0.5(8) . . . . ?
C27 C29 C30 C31 -179.0(5) . . . . ?
C29 C30 C31 C32 1.8(8) . . . . ?
C30 C31 C32 C32 -1.4(9) . . . 3_666 ?
C30 C31 C32 C28 178.3(5) . . . 3_666 ?
Zn1 O8 C33 O7 10.8(8) . . . . ?
Zn1 O8 C33 C34 -169.4(3) . . . . ?
O7 C33 C34 C35 -176.5(5) . . . . ?
O8 C33 C34 C35 3.7(7) . . . . ?
O7 C33 C34 C43 5.2(7) . . . . ?
O8 C33 C34 C43 -174.7(5) . . . . ?
C43 C34 C35 C36 -0.2(7) . . . . ?
C33 C34 C35 C36 -178.6(4) . . . . ?
C34 C35 C36 C37 -179.4(5) . . . . ?
C34 C35 C36 C41 0.4(7) . . . . ?
C41 C36 C37 C38 0.2(8) . . . . ?
C35 C36 C37 C38 -180.0(5) . . . . ?
C36 C37 C38 C39 0.2(8) . . . . ?
C37 C38 C39 C40 -0.1(8) . . . . ?
C37 C38 C39 C26 179.8(5) . . . . ?
O3 C26 C39 C40 -172.0(6) . . . . ?
O4 C26 C39 C40 5.5(8) . . . . ?
O3 C26 C39 C38 8.2(8) . . . . ?
O4 C26 C39 C38 -174.4(5) . . . . ?
C38 C39 C40 C41 -0.6(8) . . . . ?
C26 C39 C40 C41 179.6(5) . . . . ?
C37 C36 C41 C42 179.7(5) . . . . ?
C35 C36 C41 C42 -0.1(7) . . . . ?
C37 C36 C41 C40 -0.8(7) . . . . ?
C35 C36 C41 C40 179.3(4) . . . . ?
C39 C40 C41 C36 1.0(8) . . . . ?
C39 C40 C41 C42 -179.5(5) . . . . ?
C36 C41 C42 C43 -0.3(8) . . . . ?
C40 C41 C42 C43 -179.8(5) . . . . ?
C41 C42 C43 C34 0.5(9) . . . . ?
C35 C34 C43 C42 -0.2(8) . . . . ?
C33 C34 C43 C42 178.1(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.245
_refine_diff_density_min         -0.358
_refine_diff_density_rms         0.084