# Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2005

data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182

_publ_contact_author_name        M.Schroder
_publ_contact_author_address     
;
Department of Chemistry
University of Nottingham
Nottingham
NG7 2RD
UNITED KINGDOM
;

_publ_contact_author_email       M.SCHRODER@NOTTINGHAM.AC.UK

_publ_section_title              
;
A unique example of a 36 tessellated 2-D net based on
a tri-nuclear zinc(II)-1,4-benzenedicarboxylate framework.
;
loop_
_publ_author_name
M.Schroder
A.Blake
P.Hubberstey
'Colleen A. Williams'

data_bdczna
_database_code_depnum_ccdc_archive 'CCDC 278855'

_refine_special_details          
;
Uncoordinated lattice solvent was diffuse and could not be modelled in terms
of discrete atomic sites. Accordingly, it was modelled using PLATON SQUEEZE
(P.v.d. Sluis & A.L. Spek, Acta Cryst. 1990, A46, 194-201). However, the
electron density so modelled (435 electrons per unit cell) has been interpreted
as one DEF molecule per asymmetric unit and this has been included in the cell
contents and therefore in the calculation of formula weight, density, etc.

The H atoms of the disordered coordinated DEF molecules are not included
in the refinement model. The greatest residual electron density (1.02 e/A**3)
lies 0.70 Angstrom from C36B, in part of a disordered DEF ligand.
;

_audit_creation_method           'enCIFer editing of SHELXL97 CIF output'
_chemical_name_systematic        
;
?
;

_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H34 N2 O14 Zn3, C5 H11 N O'
_chemical_formula_sum            'C39 H45 N3 O15 Zn3'
_chemical_formula_weight         991.89

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   'C 2/c'

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

_cell_length_a                   25.143(3)
_cell_length_b                   20.821(2)
_cell_length_c                   17.748(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 114.174(2)
_cell_angle_gamma                90.00
_cell_volume                     8476.6(17)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5904
_cell_measurement_theta_min      2.3
_cell_measurement_theta_max      27.5

_exptl_crystal_description       column
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4080
_exptl_absorpt_coefficient_mu    1.750
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.931
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   '(SADABS version 2.05; Sheldrick, 2003)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       omega
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            37735
_diffrn_reflns_av_R_equivalents  0.053
_diffrn_reflns_av_sigmaI/netI    0.062
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.32
_diffrn_reflns_theta_max         27.50
_reflns_number_total             9656
_reflns_number_gt                6580
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART version 5.625 (Bruker, 2001)'
_computing_cell_refinement       'Bruker SAINT version 6.36a (Bruker, 2000)'
_computing_data_reduction        'Bruker SAINT; Bruker SHELXTL (Bruker, 2001)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1998)'
_computing_molecular_graphics    'Bruker SHELXTL '
_computing_publication_material  'enCIFer(Allen et al.,2004);PLATON(Spek,2003)'

_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^)+(0.075P)^2^] 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         9656
_refine_ls_number_parameters     464
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0759
_refine_ls_R_factor_gt           0.0479
_refine_ls_wR_factor_ref         0.133
_refine_ls_wR_factor_gt          0.122
_refine_ls_goodness_of_fit_ref   1.01
_refine_ls_restrained_S_all      1.02
_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 0.14225(2) 0.14900(2) 0.69036(3) 0.02256(12) Uani 1 1 d . . .
Zn2 Zn 0.279136(18) 0.120084(19) 0.79504(2) 0.01733(11) Uani 1 1 d . . .
Zn3 Zn 0.431899(19) 0.138445(19) 0.89229(2) 0.01881(11) Uani 1 1 d . . .
O1 O 0.13817(12) 0.05527(13) 0.67820(18) 0.0329(7) Uani 1 1 d . A .
O2 O 0.23455(12) 0.03784(12) 0.74103(17) 0.0300(6) Uani 1 1 d . A .
O3 O 0.09026(12) -0.27292(12) 0.62664(17) 0.0295(6) Uani 1 1 d . . .
O4 O 0.18444(12) -0.29005(12) 0.65715(18) 0.0307(7) Uani 1 1 d . . .
O5 O 0.16475(14) 0.18571(14) 0.60677(17) 0.0349(7) Uani 1 1 d . A .
O6 O 0.25858(14) 0.16562(16) 0.68372(18) 0.0441(8) Uani 1 1 d . A .
O7 O 0.35011(13) 0.08515(15) 0.77478(17) 0.0350(7) Uani 1 1 d . A .
O8 O 0.44014(12) 0.10373(13) 0.79404(16) 0.0282(6) Uani 1 1 d . A .
O9 O 0.30940(12) -0.07540(12) 0.40712(15) 0.0255(6) Uani 1 1 d . . .
O10 O 0.40732(13) -0.08424(14) 0.46043(17) 0.0338(7) Uani 1 1 d . . .
O11 O 0.20186(12) 0.15415(12) 0.80867(15) 0.0241(6) Uani 1 1 d . A .
O12 O 0.16124(13) 0.24975(14) 0.77631(17) 0.0369(7) Uani 1 1 d . A .
C1 C 0.18301(18) 0.01908(18) 0.7043(2) 0.0257(9) Uani 1 1 d . . .
C2 C 0.17287(18) -0.05147(17) 0.6888(2) 0.0253(8) Uani 1 1 d . A .
C3 C 0.1168(2) -0.0765(2) 0.6585(3) 0.0393(11) Uani 1 1 d . . .
H3A H 0.0846 -0.0483 0.6463 0.047 Uiso 1 1 calc R A .
C4 C 0.1069(2) -0.1419(2) 0.6457(3) 0.0392(11) Uani 1 1 d . A .
H4A H 0.0683 -0.1582 0.6253 0.047 Uiso 1 1 calc R . .
C5 C 0.15316(17) -0.18342(18) 0.6626(2) 0.0243(8) Uani 1 1 d . . .
C6 C 0.14307(19) -0.25475(18) 0.6482(2) 0.0256(9) Uani 1 1 d . A .
C7 C 0.20908(19) -0.15902(19) 0.6918(3) 0.0313(10) Uani 1 1 d . A .
H7A H 0.2411 -0.1873 0.7030 0.038 Uiso 1 1 calc R . .
C8 C 0.21910(19) -0.0934(2) 0.7049(3) 0.0336(10) Uani 1 1 d . . .
H8A H 0.2578 -0.0773 0.7251 0.040 Uiso 1 1 calc R A .
C9 C 0.2182(2) 0.18744(18) 0.6209(2) 0.0299(9) Uani 1 1 d . . .
C10 C 0.23449(19) 0.2191(2) 0.5573(2) 0.0312(10) Uani 1 1 d . . .
C11 C 0.1917(2) 0.2375(2) 0.4818(2) 0.0362(10) Uani 1 1 d . . .
H11A H 0.1518 0.2293 0.4693 0.043 Uiso 1 1 calc R A .
C12 C 0.2076(2) 0.2680(2) 0.4246(3) 0.0364(11) Uani 1 1 d . . .
H12A H 0.1784 0.2801 0.3725 0.044 Uiso 1 1 calc R . .
C13 C 0.38939(17) 0.08206(17) 0.7505(2) 0.0209(8) Uani 1 1 d . A .
C14 C 0.37995(17) 0.04877(17) 0.6718(2) 0.0223(8) Uani 1 1 d . . .
C15 C 0.32621(18) 0.0210(2) 0.6245(2) 0.0295(9) Uani 1 1 d . B .
H15A H 0.2943 0.0268 0.6394 0.035 Uiso 1 1 calc R . .
C16 C 0.31928(18) -0.01488(19) 0.5556(2) 0.0283(9) Uani 1 1 d . . .
H16A H 0.2825 -0.0337 0.5232 0.034 Uiso 1 1 calc R B .
C17 C 0.36578(17) -0.02355(17) 0.5335(2) 0.0228(8) Uani 1 1 d . B .
C18 C 0.35934(18) -0.06473(17) 0.4599(2) 0.0231(8) Uani 1 1 d . . .
C19 C 0.41859(18) 0.00563(19) 0.5798(2) 0.0261(9) Uani 1 1 d . . .
H19A H 0.4502 0.0005 0.5641 0.031 Uiso 1 1 calc R B .
C20 C 0.42606(18) 0.04220(19) 0.6485(2) 0.0256(8) Uani 1 1 d . B .
H20A H 0.4623 0.0626 0.6794 0.031 Uiso 1 1 calc R . .
C21 C 0.19404(17) 0.21300(18) 0.8286(2) 0.0239(8) Uani 1 1 d . . .
C22 C 0.22349(18) 0.23181(18) 0.9178(2) 0.0258(9) Uani 1 1 d . A .
C23 C 0.21973(19) 0.29485(19) 0.9398(2) 0.0298(9) Uani 1 1 d . . .
H23A H 0.1989 0.3256 0.8987 0.036 Uiso 1 1 calc R A .
C24 C 0.25347(19) 0.18685(19) 0.9776(2) 0.0296(9) Uani 1 1 d . . .
H24A H 0.2557 0.1435 0.9624 0.036 Uiso 1 1 calc R A .
O31A O 0.0612(2) 0.1687(3) 0.6670(4) 0.0476(15) Uiso 0.70 1 d PDU A 1
C32A C 0.0187(3) 0.1351(4) 0.6481(5) 0.064(2) Uiso 0.70 1 d PDU A 1
N33A N -0.0371(3) 0.1523(3) 0.6181(5) 0.0695(19) Uiso 0.70 1 d PDU A 1
C34A C -0.0569(5) 0.2116(4) 0.5706(7) 0.117(4) Uiso 0.70 1 d PDU A 1
C35A C -0.0548(5) 0.2767(4) 0.6014(6) 0.087(3) Uiso 0.70 1 d PDU A 1
C36A C -0.0824(5) 0.1101(5) 0.6261(8) 0.112(4) Uiso 0.70 1 d PDU A 1
C37A C -0.1194(7) 0.0732(8) 0.5518(10) 0.173(6) Uiso 0.70 1 d PDU A 1
O31B O 0.0569(5) 0.1668(5) 0.6350(8) 0.040(3) Uiso 0.30 1 d PDU A 2
C32B C 0.0284(5) 0.2119(6) 0.6359(10) 0.044(3) Uiso 0.30 1 d PDU A 2
N33B N -0.0257(5) 0.2189(6) 0.6313(10) 0.071(4) Uiso 0.30 1 d PDU A 2
C34B C -0.0621(8) 0.1681(9) 0.6417(11) 0.083(6) Uiso 0.30 1 d PDU A 2
C35B C -0.1051(8) 0.1374(9) 0.5622(11) 0.063(5) Uiso 0.30 1 d PDU A 2
C36B C -0.0333(10) 0.2712(9) 0.6806(13) 0.131(8) Uiso 0.30 1 d PDU A 2
C37B C -0.0683(12) 0.3261(10) 0.6342(18) 0.113(9) Uiso 0.30 1 d PDU A 2
O41A O 0.5164(2) 0.1435(2) 0.9743(3) 0.0251(12) Uiso 0.70 1 d P B 1
C42A C 0.5329(3) 0.1094(3) 1.0379(4) 0.0288(13) Uiso 0.70 1 d P B 1
N43A N 0.5851(2) 0.1120(3) 1.0992(3) 0.0330(12) Uiso 0.70 1 d P B 1
C44A C 0.6318(4) 0.1564(3) 1.0993(4) 0.0400(17) Uiso 0.70 1 d P B 1
C45A C 0.6771(4) 0.1220(4) 1.0753(5) 0.050(2) Uiso 0.70 1 d P B 1
C46A C 0.5998(4) 0.0702(4) 1.1718(5) 0.0477(18) Uiso 0.70 1 d P B 1
C47A C 0.5880(4) 0.1094(4) 1.2391(6) 0.063(2) Uiso 0.70 1 d P B 1
O41B O 0.5111(6) 0.1254(7) 0.9811(9) 0.043(4) Uiso 0.30 1 d P B 2
C42B C 0.5608(7) 0.1480(7) 1.0092(9) 0.034(3) Uiso 0.30 1 d P B 2
N43B N 0.6031(5) 0.1195(6) 1.0779(7) 0.028(3) Uiso 0.30 1 d P B 2
C44B C 0.5967(7) 0.0655(8) 1.1228(11) 0.043(4) Uiso 0.30 1 d P B 2
C45B C 0.5799(8) 0.0878(8) 1.1879(11) 0.040(4) Uiso 0.30 1 d P B 2
C46B C 0.6614(9) 0.1506(9) 1.1035(11) 0.044(4) Uiso 0.30 1 d P B 2
C47B C 0.7068(10) 0.1156(9) 1.0915(12) 0.054(5) Uiso 0.30 1 d P B 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 0.0236(3) 0.0200(2) 0.0232(2) 0.00083(17) 0.00878(19) 0.00232(18)
Zn2 0.0201(2) 0.0162(2) 0.0146(2) 0.00062(15) 0.00598(16) -0.00053(16)
Zn3 0.0229(2) 0.0169(2) 0.0152(2) -0.00013(15) 0.00632(17) 0.00193(17)
O1 0.0278(16) 0.0192(14) 0.0410(16) -0.0021(12) 0.0030(13) -0.0021(12)
O2 0.0273(16) 0.0225(14) 0.0385(16) -0.0125(12) 0.0119(13) -0.0062(12)
O3 0.0309(17) 0.0176(13) 0.0388(16) -0.0009(12) 0.0130(13) -0.0024(12)
O4 0.0344(17) 0.0161(13) 0.0486(18) 0.0013(12) 0.0241(14) 0.0033(12)
O5 0.0405(19) 0.0363(17) 0.0330(16) 0.0097(13) 0.0202(14) 0.0025(14)
O6 0.047(2) 0.059(2) 0.0261(16) 0.0219(15) 0.0143(15) 0.0032(17)
O7 0.0320(18) 0.0467(18) 0.0328(16) -0.0105(13) 0.0198(14) -0.0003(14)
O8 0.0275(16) 0.0359(16) 0.0211(13) -0.0098(12) 0.0098(12) -0.0019(13)
O9 0.0293(16) 0.0259(14) 0.0194(13) -0.0041(11) 0.0080(12) -0.0027(12)
O10 0.0306(17) 0.0415(17) 0.0257(15) -0.0142(13) 0.0080(13) 0.0003(14)
O11 0.0284(15) 0.0224(13) 0.0241(13) -0.0064(11) 0.0135(12) -0.0019(11)
O12 0.0456(19) 0.0356(16) 0.0244(15) 0.0002(13) 0.0092(14) 0.0140(14)
C1 0.030(2) 0.024(2) 0.0227(19) -0.0012(15) 0.0101(17) -0.0040(18)
C2 0.029(2) 0.0171(18) 0.027(2) -0.0025(15) 0.0083(17) -0.0040(16)
C3 0.029(3) 0.020(2) 0.067(3) -0.007(2) 0.017(2) 0.0012(18)
C4 0.024(2) 0.024(2) 0.063(3) -0.008(2) 0.012(2) -0.0049(18)
C5 0.028(2) 0.0193(18) 0.026(2) -0.0015(15) 0.0114(17) -0.0016(16)
C6 0.036(2) 0.0207(19) 0.0206(19) 0.0020(15) 0.0121(17) -0.0010(18)
C7 0.032(2) 0.0178(19) 0.041(2) -0.0032(17) 0.013(2) 0.0011(17)
C8 0.029(2) 0.024(2) 0.045(3) -0.0057(18) 0.012(2) -0.0062(18)
C9 0.045(3) 0.0215(19) 0.024(2) 0.0046(16) 0.0155(19) -0.0009(19)
C10 0.041(3) 0.031(2) 0.024(2) 0.0095(17) 0.0158(19) 0.0068(19)
C11 0.035(3) 0.045(3) 0.027(2) 0.0108(19) 0.0117(19) 0.002(2)
C12 0.038(3) 0.046(3) 0.023(2) 0.0116(19) 0.0104(19) 0.004(2)
C13 0.026(2) 0.0186(17) 0.0183(17) 0.0022(14) 0.0091(16) 0.0038(16)
C14 0.028(2) 0.0216(18) 0.0178(17) -0.0010(14) 0.0103(16) -0.0005(16)
C15 0.025(2) 0.039(2) 0.028(2) -0.0085(18) 0.0152(18) -0.0023(19)
C16 0.024(2) 0.035(2) 0.0217(19) -0.0103(17) 0.0058(17) -0.0076(18)
C17 0.029(2) 0.0208(18) 0.0174(18) -0.0020(14) 0.0083(16) 0.0003(16)
C18 0.031(2) 0.0211(18) 0.0208(18) -0.0001(15) 0.0146(17) -0.0020(17)
C19 0.028(2) 0.032(2) 0.0208(19) -0.0068(16) 0.0125(17) -0.0010(17)
C20 0.025(2) 0.029(2) 0.0236(19) -0.0047(16) 0.0113(17) -0.0027(17)
C21 0.029(2) 0.0253(19) 0.0206(19) -0.0005(15) 0.0136(17) 0.0006(17)
C22 0.034(2) 0.0236(19) 0.0228(19) -0.0039(15) 0.0145(17) -0.0003(17)
C23 0.042(3) 0.024(2) 0.023(2) 0.0031(16) 0.0135(19) 0.0082(18)
C24 0.045(3) 0.0217(19) 0.025(2) -0.0031(16) 0.0182(19) 0.0025(18)

_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 1.948(3) . ?
Zn1 O31A 1.950(5) . ?
Zn1 O1 1.962(3) . ?
Zn1 O31B 1.995(11) . ?
Zn1 O11 2.022(3) . ?
Zn2 O9 2.040(2) 6_556 ?
Zn2 O2 2.056(3) . ?
Zn2 O6 2.058(3) . ?
Zn2 O7 2.090(3) . ?
Zn2 O4 2.103(3) 4_556 ?
Zn2 O11 2.173(3) . ?
Zn3 O3 1.917(3) 4_556 ?
Zn3 O10 1.931(3) 6_556 ?
Zn3 O8 1.975(3) . ?
Zn3 O41B 1.989(15) . ?
Zn3 O41A 2.029(5) . ?
Zn3 C13 2.579(4) . ?
O1 C1 1.275(5) . ?
O2 C1 1.251(5) . ?
O3 C6 1.279(5) . ?
O4 C6 1.230(5) . ?
O5 C9 1.264(5) . ?
O6 C9 1.246(5) . ?
O7 C13 1.230(4) . ?
O8 C13 1.273(5) . ?
O9 C18 1.241(4) . ?
O10 C18 1.269(5) . ?
O11 C21 1.312(4) . ?
O12 C21 1.225(4) . ?
C1 C2 1.497(5) . ?
C2 C8 1.387(6) . ?
C2 C3 1.388(6) . ?
C3 C4 1.387(6) . ?
C3 H3A 0.9500 . ?
C4 C5 1.379(6) . ?
C4 H4A 0.9500 . ?
C5 C7 1.381(6) . ?
C5 C6 1.511(5) . ?
C7 C8 1.391(6) . ?
C7 H7A 0.9500 . ?
C8 H8A 0.9500 . ?
C9 C10 1.501(5) . ?
C10 C12 1.384(6) 7_556 ?
C10 C11 1.386(6) . ?
C11 C12 1.387(6) . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C13 C14 1.489(5) . ?
C14 C20 1.388(5) . ?
C14 C15 1.391(5) . ?
C15 C16 1.381(5) . ?
C15 H15A 0.9500 . ?
C16 C17 1.389(6) . ?
C16 H16A 0.9500 . ?
C17 C19 1.383(5) . ?
C17 C18 1.516(5) . ?
C19 C20 1.385(5) . ?
C19 H19A 0.9500 . ?
C20 H20A 0.9500 . ?
C21 C22 1.498(5) . ?
C22 C23 1.384(5) . ?
C22 C24 1.385(5) . ?
C23 C24 1.392(5) 7_557 ?
C23 H23A 0.9500 . ?
C24 H24A 0.9500 . ?
O31A C32A 1.204(7) . ?
C32A N33A 1.329(7) . ?
N33A C34A 1.462(8) . ?
N33A C36A 1.490(8) . ?
C34A C35A 1.455(9) . ?
C36A C37A 1.481(9) . ?
O31B C32B 1.185(9) . ?
C32B N33B 1.338(9) . ?
N33B C36B 1.457(9) . ?
N33B C34B 1.458(9) . ?
C34B C35B 1.523(10) . ?
C36B C37B 1.472(10) . ?
O41A C42A 1.252(8) . ?
C42A N43A 1.320(8) . ?
N43A C46A 1.471(10) . ?
N43A C44A 1.493(10) . ?
C44A C45A 1.546(12) . ?
C46A C47A 1.573(12) . ?
O41B C42B 1.23(2) . ?
C42B N43B 1.381(18) . ?
N43B C44B 1.43(2) . ?
N43B C46B 1.49(2) . ?
C44B C45B 1.46(2) . ?
C46B C47B 1.44(3) . ?

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 O31A 111.10(19) . . ?
O5 Zn1 O1 108.97(13) . . ?
O31A Zn1 O1 100.51(18) . . ?
O5 Zn1 O31B 98.2(4) . . ?
O31A Zn1 O31B 15.5(4) . . ?
O1 Zn1 O31B 97.6(3) . . ?
O5 Zn1 O11 116.57(12) . . ?
O31A Zn1 O11 118.39(19) . . ?
O1 Zn1 O11 98.64(11) . . ?
O31B Zn1 O11 133.8(4) . . ?
O9 Zn2 O2 89.38(11) 6_556 . ?
O9 Zn2 O6 173.32(12) 6_556 . ?
O2 Zn2 O6 93.53(13) . . ?
O9 Zn2 O7 90.30(11) 6_556 . ?
O2 Zn2 O7 88.33(11) . . ?
O6 Zn2 O7 83.78(12) . . ?
O9 Zn2 O4 94.90(11) 6_556 4_556 ?
O2 Zn2 O4 173.33(11) . 4_556 ?
O6 Zn2 O4 82.77(13) . 4_556 ?
O7 Zn2 O4 96.75(11) . 4_556 ?
O9 Zn2 O11 91.93(10) 6_556 . ?
O2 Zn2 O11 88.97(10) . . ?
O6 Zn2 O11 94.13(12) . . ?
O7 Zn2 O11 176.48(10) . . ?
O4 Zn2 O11 85.77(10) 4_556 . ?
O3 Zn3 O10 121.85(13) 4_556 6_556 ?
O3 Zn3 O8 109.00(12) 4_556 . ?
O10 Zn3 O8 121.00(13) 6_556 . ?
O3 Zn3 O41B 113.3(4) 4_556 . ?
O10 Zn3 O41B 84.1(4) 6_556 . ?
O8 Zn3 O41B 102.5(4) . . ?
O3 Zn3 O41A 102.69(17) 4_556 . ?
O10 Zn3 O41A 95.21(16) 6_556 . ?
O8 Zn3 O41A 101.23(16) . . ?
O3 Zn3 C13 107.02(11) 4_556 . ?
O10 Zn3 C13 103.53(12) 6_556 . ?
O41B Zn3 C13 126.3(4) . . ?
O41A Zn3 C13 128.16(16) . . ?
C1 O1 Zn1 123.3(3) . . ?
C1 O2 Zn2 138.9(3) . . ?
C6 O3 Zn3 121.9(2) . 4_546 ?
C6 O4 Zn2 142.1(3) . 4_546 ?
C9 O5 Zn1 118.5(3) . . ?
C9 O6 Zn2 145.1(3) . . ?
C13 O7 Zn2 160.5(3) . . ?
C13 O8 Zn3 102.9(2) . . ?
C18 O9 Zn2 132.5(3) . 6 ?
C18 O10 Zn3 136.8(2) . 6 ?
C21 O11 Zn1 101.6(2) . . ?
C21 O11 Zn2 125.1(2) . . ?
Zn1 O11 Zn2 100.56(10) . . ?
O2 C1 O1 125.3(4) . . ?
O2 C1 C2 117.7(4) . . ?
O1 C1 C2 117.0(3) . . ?
C8 C2 C3 118.4(4) . . ?
C8 C2 C1 121.0(4) . . ?
C3 C2 C1 120.6(4) . . ?
C4 C3 C2 121.1(4) . . ?
C4 C3 H3A 119.4 . . ?
C2 C3 H3A 119.4 . . ?
C5 C4 C3 120.1(4) . . ?
C5 C4 H4A 119.9 . . ?
C3 C4 H4A 119.9 . . ?
C4 C5 C7 119.3(4) . . ?
C4 C5 C6 120.7(4) . . ?
C7 C5 C6 120.0(4) . . ?
O4 C6 O3 125.5(4) . . ?
O4 C6 C5 119.4(4) . . ?
O3 C6 C5 115.0(3) . . ?
C5 C7 C8 120.7(4) . . ?
C5 C7 H7A 119.6 . . ?
C8 C7 H7A 119.6 . . ?
C2 C8 C7 120.3(4) . . ?
C2 C8 H8A 119.8 . . ?
C7 C8 H8A 119.8 . . ?
O6 C9 O5 125.3(4) . . ?
O6 C9 C10 117.4(4) . . ?
O5 C9 C10 117.3(4) . . ?
C12 C10 C11 119.9(4) 7_556 . ?
C12 C10 C9 119.7(4) 7_556 . ?
C11 C10 C9 120.4(4) . . ?
C10 C11 C12 119.4(4) . . ?
C10 C11 H11A 120.3 . . ?
C12 C11 H11A 120.3 . . ?
C10 C12 C11 120.7(4) 7_556 . ?
C10 C12 H12A 119.6 7_556 . ?
C11 C12 H12A 119.6 . . ?
O7 C13 O8 121.2(3) . . ?
O7 C13 C14 120.7(3) . . ?
O8 C13 C14 118.0(3) . . ?
O7 C13 Zn3 72.9(2) . . ?
O8 C13 Zn3 48.29(17) . . ?
C14 C13 Zn3 166.1(3) . . ?
C20 C14 C15 120.2(3) . . ?
C20 C14 C13 119.6(3) . . ?
C15 C14 C13 120.2(3) . . ?
C16 C15 C14 119.9(4) . . ?
C16 C15 H15A 120.0 . . ?
C14 C15 H15A 120.0 . . ?
C15 C16 C17 120.3(4) . . ?
C15 C16 H16A 119.9 . . ?
C17 C16 H16A 119.9 . . ?
C19 C17 C16 119.3(3) . . ?
C19 C17 C18 119.8(3) . . ?
C16 C17 C18 120.8(3) . . ?
O9 C18 O10 127.9(3) . . ?
O9 C18 C17 118.0(3) . . ?
O10 C18 C17 114.1(3) . . ?
C17 C19 C20 121.0(4) . . ?
C17 C19 H19A 119.5 . . ?
C20 C19 H19A 119.5 . . ?
C19 C20 C14 119.2(4) . . ?
C19 C20 H20A 120.4 . . ?
C14 C20 H20A 120.4 . . ?
O12 C21 O11 120.5(3) . . ?
O12 C21 C22 121.7(3) . . ?
O11 C21 C22 117.7(3) . . ?
C23 C22 C24 120.2(4) . . ?
C23 C22 C21 119.0(3) . . ?
C24 C22 C21 120.8(3) . . ?
C22 C23 C24 119.9(4) . 7_557 ?
C22 C23 H23A 120.1 . . ?
C24 C23 H23A 120.1 7_557 . ?
C22 C24 C23 120.0(4) . 7_557 ?
C22 C24 H24A 120.0 . . ?
C23 C24 H24A 120.0 7_557 . ?
C32A O31A Zn1 132.0(5) . . ?
O31A C32A N33A 128.7(8) . . ?
C32A N33A C34A 120.9(7) . . ?
C32A N33A C36A 121.6(7) . . ?
C34A N33A C36A 117.3(8) . . ?
C35A C34A N33A 128.2(10) . . ?
C37A C36A N33A 116.7(10) . . ?
C32B O31B Zn1 132.4(11) . . ?
O31B C32B N33B 133.7(13) . . ?
C32B N33B C36B 115.2(12) . . ?
C32B N33B C34B 126.0(12) . . ?
C36B N33B C34B 102.9(11) . . ?
N33B C34B C35B 115.6(12) . . ?
N33B C36B C37B 116.1(15) . . ?
C42A O41A Zn3 118.6(5) . . ?
O41A C42A N43A 124.7(6) . . ?
C42A N43A C46A 120.4(6) . . ?
C42A N43A C44A 122.9(6) . . ?
C46A N43A C44A 116.7(5) . . ?
N43A C44A C45A 112.3(6) . . ?
N43A C46A C47A 107.5(7) . . ?
C42B O41B Zn3 142.1(13) . . ?
O41B C42B N43B 118.7(14) . . ?
C42B N43B C44B 127.5(13) . . ?
C42B N43B C46B 112.9(13) . . ?
C44B N43B C46B 119.6(12) . . ?
N43B C44B C45B 109.1(14) . . ?
C47B C46B N43B 118.2(16) . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.991

_refine_diff_density_max         1.02
_refine_diff_density_min         -0.67
_refine_diff_density_rms         0.11

#===END of CIF