Supplementary Material (ESI) for Dalton Transactions
This journal is (c) The Royal Society of Chemistry 2007

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#  experimental, refinement, atomic coordinates, 
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data_compound_6.2THF
_database_code_depnum_ccdc_archive 'CCDC 643508'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C62 H60 N4 O6 Zn2'
_chemical_formula_weight         1087.88

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   C2/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                   13.8114(10)
_cell_length_b                   25.4872(18)
_cell_length_c                   17.2934(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.3040(10)
_cell_angle_gamma                90.00
_cell_volume                     5812.0(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7135
_cell_measurement_theta_min      2.383
_cell_measurement_theta_max      25.973

_exptl_crystal_description       parallelepiped
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2272
_exptl_absorpt_coefficient_mu    0.877
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.8321
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   empirical

_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16261
_diffrn_reflns_av_R_equivalents  0.0224
_diffrn_reflns_av_sigmaI/netI    0.0219
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.74
_diffrn_reflns_theta_max         25.99
_reflns_number_total             5684
_reflns_number_gt                4339
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker 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^)+(0.0800P)^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         5684
_refine_ls_number_parameters     382
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0358
_refine_ls_wR_factor_ref         0.1176
_refine_ls_wR_factor_gt          0.1093
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.000
_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
Zn Zn 0.088045(17) 0.034449(9) 0.038011(14) 0.05373(12) Uani 1 1 d . . .
O1 O 0.38325(13) 0.01918(9) 0.18109(12) 0.0880(6) Uani 1 1 d . . .
O2 O -0.03661(10) 0.00984(6) 0.05952(8) 0.0575(4) Uani 1 1 d . . .
N1 N 0.21912(13) 0.01075(8) 0.11348(11) 0.0609(4) Uani 1 1 d . . .
N2 N 0.12420(14) 0.10821(8) 0.03480(11) 0.0613(5) Uani 1 1 d . . .
C1 C 0.21839(18) 0.12831(10) 0.07276(13) 0.0650(6) Uani 1 1 d . . .
C2 C 0.2372(2) 0.18290(11) 0.06780(17) 0.0828(8) Uani 1 1 d . . .
H2A H 0.1844 0.2047 0.0398 0.099 Uiso 1 1 calc R . .
C3 C 0.3318(3) 0.20440(14) 0.1034(2) 0.1012(10) Uani 1 1 d . . .
H3A H 0.3413 0.2403 0.0991 0.121 Uiso 1 1 calc R . .
C4 C 0.4130(3) 0.17342(16) 0.1456(2) 0.1090(11) Uani 1 1 d . . .
H4A H 0.4767 0.1881 0.1686 0.131 Uiso 1 1 calc R . .
C5 C 0.3976(2) 0.12112(14) 0.15279(17) 0.0893(9) Uani 1 1 d . . .
H5A H 0.4518 0.1004 0.1816 0.107 Uiso 1 1 calc R . .
C6 C 0.30220(18) 0.09721(10) 0.11800(13) 0.0676(6) Uani 1 1 d . . .
C7 C 0.04640(18) 0.14499(9) -0.00555(16) 0.0682(6) Uani 1 1 d . . .
C8 C 0.03143(19) 0.15836(10) -0.08663(17) 0.0738(6) Uani 1 1 d . . .
C9 C -0.0469(2) 0.19279(11) -0.1245(2) 0.0929(9) Uani 1 1 d . . .
H9A H -0.0568 0.2017 -0.1785 0.112 Uiso 1 1 calc R . .
C10 C -0.1101(3) 0.21391(13) -0.0843(3) 0.1116(12) Uani 1 1 d . . .
C11 C -0.0936(3) 0.20087(14) -0.0039(3) 0.1170(13) Uani 1 1 d . . .
H11A H -0.1357 0.2149 0.0240 0.140 Uiso 1 1 calc R . .
C12 C -0.0152(2) 0.16712(11) 0.0368(2) 0.0899(9) Uani 1 1 d . . .
C13 C 0.0038(4) 0.15634(15) 0.1251(3) 0.1349(16) Uani 1 1 d . . .
H13A H 0.0717 0.1667 0.1543 0.202 Uiso 1 1 calc R . .
H13B H -0.0045 0.1195 0.1331 0.202 Uiso 1 1 calc R . .
H13C H -0.0436 0.1759 0.1447 0.202 Uiso 1 1 calc R . .
C14 C 0.0996(2) 0.13842(12) -0.13270(18) 0.0921(8) Uani 1 1 d . . .
H14A H 0.1689 0.1446 -0.1020 0.138 Uiso 1 1 calc R . .
H14B H 0.0849 0.1564 -0.1837 0.138 Uiso 1 1 calc R . .
H14C H 0.0888 0.1015 -0.1420 0.138 Uiso 1 1 calc R . .
C15 C -0.1961(3) 0.25129(17) -0.1283(4) 0.167(2) Uani 1 1 d . . .
H15A H -0.1853 0.2631 -0.1778 0.250 Uiso 1 1 calc R . .
H15B H -0.1969 0.2810 -0.0943 0.250 Uiso 1 1 calc R . .
H15C H -0.2599 0.2332 -0.1403 0.250 Uiso 1 1 calc R . .
C16 C 0.29612(18) 0.04189(10) 0.13524(14) 0.0665(6) Uani 1 1 d . . .
C17 C 0.3605(2) -0.03340(12) 0.1988(2) 0.0985(10) Uani 1 1 d . . .
H17A H 0.3662 -0.0372 0.2558 0.118 Uiso 1 1 calc R . .
H17B H 0.4062 -0.0581 0.1850 0.118 Uiso 1 1 calc R . .
C18 C 0.25023(18) -0.04267(10) 0.14582(16) 0.0682(6) Uani 1 1 d . . .
C19 C 0.1825(2) -0.06085(13) 0.19647(19) 0.0913(8) Uani 1 1 d . . .
H19A H 0.1148 -0.0664 0.1617 0.137 Uiso 1 1 calc R . .
H19B H 0.1817 -0.0345 0.2360 0.137 Uiso 1 1 calc R . .
H19C H 0.2085 -0.0931 0.2235 0.137 Uiso 1 1 calc R . .
C20 C 0.2434(3) -0.08114(12) 0.07811(19) 0.0901(8) Uani 1 1 d . . .
H20A H 0.1737 -0.0857 0.0470 0.135 Uiso 1 1 calc R . .
H20B H 0.2711 -0.1143 0.1005 0.135 Uiso 1 1 calc R . .
H20C H 0.2811 -0.0680 0.0437 0.135 Uiso 1 1 calc R . .
C21 C -0.05976(17) 0.01067(11) 0.13390(13) 0.0664(6) Uani 1 1 d . . .
H21A H -0.0172 0.0366 0.1691 0.080 Uiso 1 1 calc R . .
H21B H -0.0434 -0.0233 0.1598 0.080 Uiso 1 1 calc R . .
C22 C -0.1701(2) 0.02321(11) 0.12501(16) 0.0716(7) Uani 1 1 d . . .
C23 C -0.2477(2) -0.00874(13) 0.08018(16) 0.0809(7) Uani 1 1 d . . .
H23A H -0.2315 -0.0382 0.0549 0.097 Uiso 1 1 calc R . .
C24 C -0.3477(2) 0.00174(19) 0.0719(2) 0.1132(12) Uani 1 1 d . . .
H24A H -0.3980 -0.0202 0.0407 0.136 Uiso 1 1 calc R . .
C25 C -0.3728(4) 0.0434(2) 0.1085(4) 0.1397(18) Uani 1 1 d . . .
H25A H -0.4408 0.0504 0.1023 0.168 Uiso 1 1 calc R . .
C26 C -0.2990(4) 0.07650(18) 0.1557(3) 0.1334(17) Uani 1 1 d . . .
H26A H -0.3170 0.1050 0.1821 0.160 Uiso 1 1 calc R . .
C27 C -0.1959(3) 0.06644(13) 0.1633(2) 0.1019(10) Uani 1 1 d . . .
H27A H -0.1456 0.0887 0.1938 0.122 Uiso 1 1 calc R . .
O3 O 0.3603(10) 0.1783(9) -0.1486(16) 0.196(7) Uani 0.40 1 d P . .
O3' O 0.413(3) 0.1280(10) -0.1535(17) 0.397(11) Uani 0.60 1 d P . .
C28 C 0.419(2) 0.1762(13) -0.0641(12) 0.224(8) Uani 0.60 1 d P . .
C28' C 0.398(2) 0.1382(9) -0.082(2) 0.183(12) Uani 0.40 1 d P . .
C29 C 0.5122(17) 0.1624(12) -0.0557(12) 0.177(8) Uani 0.50 1 d P . .
C29' C 0.4870(16) 0.1268(10) -0.0809(15) 0.174(7) Uani 0.50 1 d P . .
C30 C 0.516(3) 0.1837(11) -0.124(3) 0.273(18) Uani 0.50 1 d P . .
C30' C 0.5073(15) 0.1460(10) -0.1490(10) 0.165(7) Uani 0.50 1 d P . .
C31 C 0.413(4) 0.2047(8) -0.138(2) 0.31(2) Uani 0.50 1 d P . .
C31' C 0.4163(18) 0.1789(10) -0.1906(10) 0.164(5) Uani 0.50 1 d P . .

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
Zn 0.04642(16) 0.06260(19) 0.04808(16) -0.00478(10) 0.00778(11) -0.00336(10)
O1 0.0493(9) 0.1164(16) 0.0839(13) 0.0104(11) -0.0022(9) -0.0035(9)
O2 0.0529(8) 0.0743(9) 0.0460(8) -0.0113(7) 0.0159(6) -0.0067(7)
N1 0.0506(10) 0.0749(12) 0.0517(10) -0.0024(9) 0.0067(8) -0.0001(9)
N2 0.0552(10) 0.0636(11) 0.0612(11) -0.0025(9) 0.0112(8) -0.0065(9)
C1 0.0664(13) 0.0764(16) 0.0519(12) -0.0077(11) 0.0173(10) -0.0171(12)
C2 0.0863(18) 0.0802(18) 0.0761(17) -0.0056(14) 0.0150(14) -0.0243(14)
C3 0.109(2) 0.096(2) 0.089(2) -0.0083(17) 0.0141(18) -0.0472(19)
C4 0.087(2) 0.132(3) 0.092(2) -0.003(2) 0.0023(17) -0.054(2)
C5 0.0670(16) 0.122(3) 0.0700(16) -0.0021(16) 0.0073(12) -0.0292(16)
C6 0.0583(13) 0.0880(17) 0.0523(12) -0.0044(12) 0.0103(10) -0.0159(12)
C7 0.0616(13) 0.0584(14) 0.0830(17) -0.0044(12) 0.0191(12) -0.0087(11)
C8 0.0689(14) 0.0647(15) 0.0777(16) -0.0040(12) 0.0064(12) -0.0056(11)
C9 0.085(2) 0.0695(17) 0.102(2) 0.0008(16) -0.0056(16) -0.0057(15)
C10 0.080(2) 0.070(2) 0.171(4) 0.000(2) 0.016(2) 0.0075(16)
C11 0.100(3) 0.081(2) 0.188(5) 0.009(3) 0.072(3) 0.0140(18)
C12 0.097(2) 0.0655(16) 0.121(2) 0.0013(16) 0.0528(19) -0.0022(15)
C13 0.206(4) 0.098(3) 0.147(3) 0.013(2) 0.123(3) 0.020(3)
C14 0.109(2) 0.095(2) 0.0699(17) 0.0027(15) 0.0223(16) 0.0105(17)
C15 0.105(3) 0.120(3) 0.245(6) 0.014(4) 0.006(3) 0.041(3)
C16 0.0508(12) 0.0951(18) 0.0493(12) -0.0043(11) 0.0084(10) -0.0041(11)
C17 0.0684(18) 0.103(2) 0.101(2) 0.0054(17) -0.0116(16) 0.0062(14)
C18 0.0547(13) 0.0755(16) 0.0643(14) 0.0004(11) 0.0020(11) 0.0117(11)
C19 0.098(2) 0.096(2) 0.0821(19) 0.0213(16) 0.0297(16) 0.0178(17)
C20 0.100(2) 0.0834(19) 0.0811(18) 0.0022(15) 0.0173(16) 0.0175(16)
C21 0.0667(14) 0.0819(16) 0.0492(12) -0.0031(11) 0.0150(10) -0.0026(12)
C22 0.0797(17) 0.0846(17) 0.0589(14) 0.0068(12) 0.0337(13) 0.0142(13)
C23 0.0638(15) 0.108(2) 0.0717(16) 0.0059(15) 0.0223(13) 0.0068(15)
C24 0.071(2) 0.163(4) 0.110(3) 0.029(3) 0.0346(19) 0.017(2)
C25 0.102(3) 0.187(5) 0.148(4) 0.033(4) 0.063(3) 0.049(3)
C26 0.166(4) 0.124(3) 0.146(4) 0.018(3) 0.103(4) 0.061(3)
C27 0.131(3) 0.095(2) 0.100(2) 0.0013(18) 0.066(2) 0.0145(19)
O3 0.141(9) 0.162(15) 0.29(2) 0.005(17) 0.079(12) 0.011(9)
O3' 0.54(3) 0.30(2) 0.35(2) -0.22(2) 0.13(3) -0.10(3)
C28 0.24(2) 0.31(3) 0.159(12) -0.053(16) 0.111(14) 0.005(18)
C28' 0.23(3) 0.132(14) 0.25(3) -0.071(19) 0.17(2) -0.061(17)
C29 0.161(15) 0.211(18) 0.153(12) 0.017(12) 0.035(9) -0.057(15)
C29' 0.123(11) 0.167(16) 0.210(19) 0.044(14) 0.015(12) 0.031(11)
C30 0.29(3) 0.149(16) 0.49(5) -0.04(2) 0.29(4) -0.036(16)
C30' 0.172(12) 0.196(16) 0.154(10) 0.025(11) 0.092(10) 0.095(12)
C31 0.58(7) 0.097(12) 0.25(3) -0.032(14) 0.10(4) 0.02(2)
C31' 0.156(12) 0.198(18) 0.150(10) 0.030(11) 0.065(9) 0.045(11)

_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
Zn N2 1.9502(19) . ?
Zn O2 1.9689(14) . ?
Zn O2 1.9777(13) 5 ?
Zn N1 1.9849(18) . ?
Zn Zn 2.9707(5) 5 ?
O1 C16 1.358(3) . ?
O1 C17 1.430(3) . ?
O2 C21 1.415(3) . ?
O2 Zn 1.9777(13) 5 ?
N1 C16 1.290(3) . ?
N1 C18 1.486(3) . ?
N2 C1 1.370(3) . ?
N2 C7 1.440(3) . ?
C1 C2 1.423(4) . ?
C1 C6 1.429(3) . ?
C2 C3 1.381(4) . ?
C2 H2A 0.9300 . ?
C3 C4 1.388(5) . ?
C3 H3A 0.9300 . ?
C4 C5 1.361(5) . ?
C4 H4A 0.9300 . ?
C5 C6 1.414(3) . ?
C5 H5A 0.9300 . ?
C6 C16 1.449(4) . ?
C7 C12 1.396(4) . ?
C7 C8 1.397(4) . ?
C8 C9 1.396(4) . ?
C8 C14 1.492(4) . ?
C9 C10 1.377(5) . ?
C9 H9A 0.9300 . ?
C10 C11 1.381(6) . ?
C10 C15 1.536(5) . ?
C11 C12 1.398(5) . ?
C11 H11A 0.9300 . ?
C12 C13 1.496(5) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C17 C18 1.544(4) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C20 1.509(4) . ?
C18 C19 1.531(4) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.520(3) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.385(4) . ?
C22 C27 1.385(4) . ?
C23 C24 1.371(4) . ?
C23 H23A 0.9300 . ?
C24 C25 1.335(7) . ?
C24 H24A 0.9300 . ?
C25 C26 1.387(7) . ?
C25 H25A 0.9300 . ?
C26 C27 1.414(6) . ?
C26 H26A 0.9300 . ?
C27 H27A 0.9300 . ?
O3 C31 0.97(4) . ?
O3 C31' 1.21(2) . ?
O3 C28 1.44(3) . ?
O3 O3' 1.49(3) . ?
O3 C28' 1.52(4) . ?
O3' C28' 1.34(3) . ?
O3' C30' 1.36(3) . ?
O3' C29' 1.36(3) . ?
O3' C31' 1.45(3) . ?
C28 C28' 1.03(3) . ?
C28 C29 1.30(2) . ?
C28 C31 1.44(4) . ?
C28' C29' 1.25(2) . ?
C28' C29 1.62(3) . ?
C29 C29' 1.02(2) . ?
C29 C30 1.32(4) . ?
C29 C30' 1.65(3) . ?
C29' C30' 1.38(3) . ?
C30 C30' 1.04(3) . ?
C30 C31 1.47(5) . ?
C30 C31' 1.51(4) . ?
C30' C31' 1.50(2) . ?
C31 C31' 1.14(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
N2 Zn O2 123.92(8) . . ?
N2 Zn O2 123.78(7) . 5 ?
O2 Zn O2 82.35(6) . 5 ?
N2 Zn N1 96.94(8) . . ?
O2 Zn N1 117.16(7) . . ?
O2 Zn N1 114.40(7) 5 . ?
N2 Zn Zn 137.74(6) . 5 ?
O2 Zn Zn 41.28(4) . 5 ?
O2 Zn Zn 41.06(4) 5 5 ?
N1 Zn Zn 125.28(6) . 5 ?
C16 O1 C17 108.1(2) . . ?
C21 O2 Zn 127.86(13) . . ?
C21 O2 Zn 131.52(14) . 5 ?
Zn O2 Zn 97.65(6) . 5 ?
C16 N1 C18 109.4(2) . . ?
C16 N1 Zn 121.07(18) . . ?
C18 N1 Zn 129.15(14) . . ?
C1 N2 C7 117.00(19) . . ?
C1 N2 Zn 124.15(16) . . ?
C7 N2 Zn 118.74(14) . . ?
N2 C1 C2 120.1(2) . . ?
N2 C1 C6 123.6(2) . . ?
C2 C1 C6 116.3(2) . . ?
C3 C2 C1 121.8(3) . . ?
C3 C2 H2A 119.1 . . ?
C1 C2 H2A 119.1 . . ?
C2 C3 C4 121.2(3) . . ?
C2 C3 H3A 119.4 . . ?
C4 C3 H3A 119.4 . . ?
C5 C4 C3 118.8(3) . . ?
C5 C4 H4A 120.6 . . ?
C3 C4 H4A 120.6 . . ?
C4 C5 C6 122.3(3) . . ?
C4 C5 H5A 118.9 . . ?
C6 C5 H5A 118.9 . . ?
C5 C6 C1 119.6(2) . . ?
C5 C6 C16 115.8(2) . . ?
C1 C6 C16 124.4(2) . . ?
C12 C7 C8 119.8(3) . . ?
C12 C7 N2 119.5(2) . . ?
C8 C7 N2 120.8(2) . . ?
C9 C8 C7 119.1(3) . . ?
C9 C8 C14 119.2(3) . . ?
C7 C8 C14 121.6(2) . . ?
C10 C9 C8 121.9(3) . . ?
C10 C9 H9A 119.1 . . ?
C8 C9 H9A 119.1 . . ?
C9 C10 C11 118.4(3) . . ?
C9 C10 C15 120.3(5) . . ?
C11 C10 C15 121.3(4) . . ?
C10 C11 C12 121.7(4) . . ?
C10 C11 H11A 119.1 . . ?
C12 C11 H11A 119.1 . . ?
C7 C12 C11 119.1(3) . . ?
C7 C12 C13 120.8(3) . . ?
C11 C12 C13 120.1(3) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C8 C14 H14A 109.5 . . ?
C8 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C8 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N1 C16 O1 114.7(2) . . ?
N1 C16 C6 129.2(2) . . ?
O1 C16 C6 116.1(2) . . ?
O1 C17 C18 104.9(2) . . ?
O1 C17 H17A 110.8 . . ?
C18 C17 H17A 110.8 . . ?
O1 C17 H17B 110.8 . . ?
C18 C17 H17B 110.8 . . ?
H17A C17 H17B 108.8 . . ?
N1 C18 C20 111.0(2) . . ?
N1 C18 C19 109.6(2) . . ?
C20 C18 C19 109.8(2) . . ?
N1 C18 C17 101.9(2) . . ?
C20 C18 C17 112.5(2) . . ?
C19 C18 C17 111.7(3) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O2 C21 C22 113.72(19) . . ?
O2 C21 H21A 108.8 . . ?
C22 C21 H21A 108.8 . . ?
O2 C21 H21B 108.8 . . ?
C22 C21 H21B 108.8 . . ?
H21A C21 H21B 107.7 . . ?
C23 C22 C27 118.0(3) . . ?
C23 C22 C21 121.2(2) . . ?
C27 C22 C21 120.8(3) . . ?
C24 C23 C22 122.1(3) . . ?
C24 C23 H23A 118.9 . . ?
C22 C23 H23A 118.9 . . ?
C25 C24 C23 120.1(4) . . ?
C25 C24 H24A 120.0 . . ?
C23 C24 H24A 120.0 . . ?
C24 C25 C26 120.9(4) . . ?
C24 C25 H25A 119.6 . . ?
C26 C25 H25A 119.6 . . ?
C25 C26 C27 119.3(4) . . ?
C25 C26 H26A 120.4 . . ?
C27 C26 H26A 120.4 . . ?
C22 C27 C26 119.6(4) . . ?
C22 C27 H27A 120.2 . . ?
C26 C27 H27A 120.2 . . ?
C31 O3 C31' 62(3) . . ?
C31 O3 C28 70(3) . . ?
C31' O3 C28 110.0(15) . . ?
C31 O3 O3' 105(3) . . ?
C31' O3 O3' 64.1(15) . . ?
C28 O3 O3' 83.6(17) . . ?
C31 O3 C28' 104(3) . . ?
C31' O3 C28' 109.1(14) . . ?
C28 O3 C28' 40.6(13) . . ?
O3' O3 C28' 53.0(15) . . ?
C28' O3' C30' 106.8(19) . . ?
C28' O3' C29' 55.3(18) . . ?
C30' O3' C29' 61.0(17) . . ?
C28' O3' C31' 105.5(16) . . ?
C30' O3' C31' 64.5(17) . . ?
C29' O3' C31' 108.4(18) . . ?
C28' O3' O3 64.4(19) . . ?
C30' O3' O3 100.5(17) . . ?
C29' O3' O3 102.2(14) . . ?
C31' O3' O3 48.4(14) . . ?
C28' C28 C29 87(3) . . ?
C28' C28 C31 106(3) . . ?
C29 C28 C31 92(3) . . ?
C28' C28 O3 73(3) . . ?
C29 C28 O3 111.2(15) . . ?
C31 C28 O3 39.1(18) . . ?
C28 C28' C29' 92(3) . . ?
C28 C28' O3' 111(3) . . ?
C29' C28' O3' 63.1(17) . . ?
C28 C28' O3 66(2) . . ?
C29' C28' O3 106.4(17) . . ?
O3' C28' O3 63(2) . . ?
C28 C28' C29 53.3(19) . . ?
C29' C28' C29 39.1(14) . . ?
O3' C28' C29 85.9(18) . . ?
O3 C28' C29 92.5(13) . . ?
C29' C29 C28 90(2) . . ?
C29' C29 C30 95(3) . . ?
C28 C29 C30 95(2) . . ?
C29' C29 C28' 50.6(14) . . ?
C28 C29 C28' 39.4(14) . . ?
C30 C29 C28' 102(2) . . ?
C29' C29 C30' 56(2) . . ?
C28 C29 C30' 102.0(14) . . ?
C30 C29 C30' 39.2(13) . . ?
C28' C29 C30' 82.9(16) . . ?
C29 C29' C28' 90(2) . . ?
C29 C29' O3' 116(2) . . ?
C28' C29' O3' 62(2) . . ?
C29 C29' C30' 85(3) . . ?
C28' C29' C30' 111(2) . . ?
O3' C29' C30' 59.4(15) . . ?
C30' C30 C29 88(3) . . ?
C30' C30 C31 106(3) . . ?
C29 C30 C31 90(2) . . ?
C30' C30 C31' 69(3) . . ?
C29 C30 C31' 112.2(14) . . ?
C31 C30 C31' 45.0(18) . . ?
C30 C30' O3' 109.1(17) . . ?
C30 C30' C29' 90(2) . . ?
O3' C30' C29' 59.6(17) . . ?
C30 C30' C31' 70(3) . . ?
O3' C30' C31' 60.9(15) . . ?
C29' C30' C31' 104.7(13) . . ?
C30 C30' C29 53(2) . . ?
O3' C30' C29 84.4(14) . . ?
C29' C30' C29 38.2(10) . . ?
C31' C30' C29 96.5(14) . . ?
O3 C31 C31' 69(2) . . ?
O3 C31 C28 71(3) . . ?
C31' C31 C28 114(2) . . ?
O3 C31 C30 114(2) . . ?
C31' C31 C30 69(3) . . ?
C28 C31 C30 83(3) . . ?
C31 C31' O3 48(2) . . ?
C31 C31' O3' 98(2) . . ?
O3 C31' O3' 67.5(18) . . ?
C31 C31' C30' 100(3) . . ?
O3 C31' C30' 107.4(14) . . ?
O3' C31' C30' 54.6(13) . . ?
C31 C31' C30 66(3) . . ?
O3 C31' C30 98.5(19) . . ?
O3' C31' C30 82.9(16) . . ?
C30' C31' C30 40.5(11) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.99
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.262
_refine_diff_density_min         -0.203
_refine_diff_density_rms         0.050


data_compound_7
_database_code_depnum_ccdc_archive 'CCDC 643509'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H52 N4 O6 Zn2'
_chemical_formula_weight         935.70

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           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.2184(6)
_cell_length_b                   10.6669(6)
_cell_length_c                   11.5997(7)
_cell_angle_alpha                95.3860(10)
_cell_angle_beta                 97.2860(10)
_cell_angle_gamma                115.6410(10)
_cell_volume                     1114.89(11)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4552
_cell_measurement_theta_min      2.2505
_cell_measurement_theta_max      25.9765

_exptl_crystal_description       parpllelpiped
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             488
_exptl_absorpt_coefficient_mu    1.130
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6836
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   empirical

_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6353
_diffrn_reflns_av_R_equivalents  0.0150
_diffrn_reflns_av_sigmaI/netI    0.0198
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.79
_diffrn_reflns_theta_max         26.01
_reflns_number_total             4319
_reflns_number_gt                3866
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker 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^)+(0.0800P)^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         4319
_refine_ls_number_parameters     280
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0336
_refine_ls_wR_factor_ref         0.1037
_refine_ls_wR_factor_gt          0.1005
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.000
_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
Zn Zn 0.02692(2) -0.07458(2) 0.095891(18) 0.03969(11) Uani 1 1 d . . .
O1 O -0.12986(18) -0.47919(16) 0.16791(15) 0.0562(4) Uani 1 1 d . . .
O2 O 0.1266(2) 0.1690(2) 0.36266(19) 0.0803(6) Uani 1 1 d . . .
O3 O -0.09710(16) 0.01699(16) 0.05040(13) 0.0468(3) Uani 1 1 d . . .
N1 N -0.07208(19) -0.28126(17) 0.09298(15) 0.0428(4) Uani 1 1 d . . .
N2 N 0.17071(19) -0.03268(18) 0.23881(15) 0.0439(4) Uani 1 1 d . . .
C1 C 0.1707(2) -0.1270(2) 0.31070(17) 0.0404(4) Uani 1 1 d . . .
C2 C 0.2757(3) -0.0821(3) 0.41836(19) 0.0505(5) Uani 1 1 d . . .
H2A H 0.3413 0.0131 0.4403 0.061 Uiso 1 1 calc R . .
C3 C 0.2830(3) -0.1747(3) 0.4904(2) 0.0589(6) Uani 1 1 d . . .
H3A H 0.3533 -0.1410 0.5595 0.071 Uiso 1 1 calc R . .
C4 C 0.1876(3) -0.3175(3) 0.4618(2) 0.0598(6) Uani 1 1 d . . .
H4A H 0.1948 -0.3798 0.5103 0.072 Uiso 1 1 calc R . .
C5 C 0.0827(3) -0.3655(2) 0.3614(2) 0.0515(5) Uani 1 1 d . . .
H5A H 0.0172 -0.4610 0.3429 0.062 Uiso 1 1 calc R . .
C6 C 0.0709(2) -0.2730(2) 0.28415(17) 0.0399(4) Uani 1 1 d . . .
C7 C 0.2859(2) 0.1080(2) 0.27151(19) 0.0479(5) Uani 1 1 d . . .
C8 C 0.2622(3) 0.2126(3) 0.3322(2) 0.0612(6) Uani 1 1 d . . .
C9 C 0.3753(4) 0.3503(3) 0.3608(3) 0.0770(8) Uani 1 1 d . . .
H9A H 0.3588 0.4196 0.4019 0.092 Uiso 1 1 calc R . .
C10 C 0.5076(4) 0.3849(3) 0.3303(3) 0.0818(9) Uani 1 1 d . . .
H10A H 0.5814 0.4774 0.3502 0.098 Uiso 1 1 calc R . .
C11 C 0.5345(3) 0.2829(4) 0.2690(3) 0.0779(9) Uani 1 1 d . . .
H11A H 0.6258 0.3061 0.2475 0.094 Uiso 1 1 calc R . .
C12 C 0.4228(2) 0.1459(3) 0.2406(2) 0.0539(5) Uani 1 1 d . . .
H12A H 0.4404 0.0772 0.1994 0.065 Uiso 1 1 calc R . .
C13 C 0.0936(5) 0.2714(5) 0.4221(4) 0.1159(14) Uani 1 1 d . . .
H13A H -0.0049 0.2263 0.4380 0.174 Uiso 1 1 calc R . .
H13B H 0.1007 0.3413 0.3736 0.174 Uiso 1 1 calc R . .
H13C H 0.1626 0.3157 0.4951 0.174 Uiso 1 1 calc R . .
C14 C -0.0432(2) -0.3387(2) 0.17897(18) 0.0411(4) Uani 1 1 d . . .
C15 C -0.2305(4) -0.5238(3) 0.0582(3) 0.0835(10) Uani 1 1 d . . .
H15A H -0.3317 -0.5639 0.0707 0.100 Uiso 1 1 calc R . .
H15B H -0.2177 -0.5941 0.0080 0.100 Uiso 1 1 calc R . .
C16 C -0.1940(2) -0.3909(2) 0.00186(19) 0.0471(5) Uani 1 1 d . . .
C17 C -0.1369(3) -0.4008(3) -0.1119(2) 0.0765(8) Uani 1 1 d . . .
H17A H -0.1153 -0.3160 -0.1445 0.115 Uiso 1 1 calc R . .
H17B H -0.2108 -0.4802 -0.1673 0.115 Uiso 1 1 calc R . .
H17C H -0.0487 -0.4124 -0.0957 0.115 Uiso 1 1 calc R . .
C18 C -0.3217(3) -0.3554(3) -0.0190(3) 0.0679(7) Uani 1 1 d . . .
H18A H -0.2926 -0.2717 -0.0542 0.102 Uiso 1 1 calc R . .
H18B H -0.3500 -0.3397 0.0547 0.102 Uiso 1 1 calc R . .
H18C H -0.4037 -0.4322 -0.0710 0.102 Uiso 1 1 calc R . .
C19 C -0.1904(4) 0.0565(3) 0.1047(3) 0.0823(10) Uani 1 1 d . . .
H19A H -0.2515 0.0759 0.0449 0.099 Uiso 1 1 calc R . .
H19B H -0.1304 0.1436 0.1595 0.099 Uiso 1 1 calc R . .
C20 C -0.2892(3) -0.0494(2) 0.1697(2) 0.0526(5) Uani 1 1 d . . .
C21 C -0.2296(4) -0.0861(3) 0.2675(2) 0.0707(7) Uani 1 1 d . . .
H21A H -0.1276 -0.0476 0.2904 0.085 Uiso 1 1 calc R . .
C22 C -0.3191(7) -0.1776(5) 0.3299(3) 0.1076(14) Uani 1 1 d . . .
H22A H -0.2772 -0.2016 0.3948 0.129 Uiso 1 1 calc R . .
C23 C -0.4672(7) -0.2345(5) 0.2999(5) 0.1202(18) Uani 1 1 d . . .
H23A H -0.5266 -0.2959 0.3446 0.144 Uiso 1 1 calc R . .
C24 C -0.5292(4) -0.2021(4) 0.2050(5) 0.1133(17) Uani 1 1 d . . .
H24A H -0.6315 -0.2413 0.1843 0.136 Uiso 1 1 calc R . .
C25 C -0.4412(3) -0.1107(4) 0.1378(3) 0.0763(8) Uani 1 1 d . . .
H25B H -0.4847 -0.0908 0.0712 0.092 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
Zn 0.04189(16) 0.03808(16) 0.03837(16) 0.01334(10) 0.00289(10) 0.01721(11)
O1 0.0615(9) 0.0377(8) 0.0590(9) 0.0158(7) -0.0017(7) 0.0148(7)
O2 0.0717(12) 0.0749(13) 0.0925(14) -0.0130(11) 0.0186(11) 0.0357(10)
O3 0.0512(8) 0.0568(9) 0.0471(8) 0.0232(7) 0.0174(6) 0.0327(7)
N1 0.0446(9) 0.0374(8) 0.0414(9) 0.0108(7) 0.0010(7) 0.0149(7)
N2 0.0482(9) 0.0388(9) 0.0410(9) 0.0102(7) 0.0000(7) 0.0179(7)
C1 0.0456(10) 0.0468(11) 0.0364(9) 0.0117(8) 0.0098(8) 0.0261(9)
C2 0.0525(12) 0.0542(13) 0.0420(11) 0.0130(9) 0.0029(9) 0.0221(10)
C3 0.0601(13) 0.0742(16) 0.0433(12) 0.0199(11) 0.0001(10) 0.0316(12)
C4 0.0744(16) 0.0659(15) 0.0478(13) 0.0260(11) 0.0067(11) 0.0374(13)
C5 0.0639(13) 0.0495(12) 0.0486(12) 0.0197(10) 0.0108(10) 0.0302(11)
C6 0.0443(10) 0.0454(10) 0.0366(10) 0.0135(8) 0.0090(8) 0.0245(9)
C7 0.0510(12) 0.0465(11) 0.0423(11) 0.0115(9) -0.0017(9) 0.0203(10)
C8 0.0685(15) 0.0569(14) 0.0521(13) 0.0015(11) -0.0033(11) 0.0281(12)
C9 0.089(2) 0.0510(15) 0.0665(17) -0.0041(12) -0.0158(15) 0.0204(15)
C10 0.079(2) 0.0557(16) 0.0737(19) 0.0152(14) -0.0214(15) 0.0051(14)
C11 0.0500(14) 0.081(2) 0.0810(19) 0.0383(16) -0.0006(13) 0.0082(13)
C12 0.0466(11) 0.0568(13) 0.0557(13) 0.0175(10) 0.0077(10) 0.0198(10)
C13 0.136(3) 0.119(3) 0.110(3) -0.022(2) 0.023(3) 0.081(3)
C14 0.0423(10) 0.0390(10) 0.0455(11) 0.0125(8) 0.0104(8) 0.0197(8)
C15 0.0835(19) 0.0485(14) 0.0827(19) 0.0236(13) -0.0256(16) 0.0055(13)
C16 0.0460(11) 0.0371(10) 0.0490(11) 0.0071(9) -0.0009(9) 0.0131(9)
C17 0.0713(17) 0.0724(18) 0.0663(17) -0.0088(14) 0.0099(14) 0.0192(14)
C18 0.0463(12) 0.0669(16) 0.0788(18) 0.0077(13) -0.0043(12) 0.0200(12)
C19 0.101(2) 0.083(2) 0.113(2) 0.0574(18) 0.068(2) 0.0671(19)
C20 0.0559(12) 0.0529(13) 0.0577(13) 0.0115(10) 0.0232(11) 0.0286(11)
C21 0.0785(18) 0.0761(18) 0.0572(15) 0.0112(13) 0.0121(13) 0.0348(15)
C22 0.177(5) 0.102(3) 0.072(2) 0.043(2) 0.057(3) 0.074(3)
C23 0.158(5) 0.079(2) 0.143(4) 0.039(3) 0.108(4) 0.047(3)
C24 0.067(2) 0.068(2) 0.178(4) -0.030(3) 0.058(3) 0.0066(16)
C25 0.0658(16) 0.090(2) 0.0787(19) -0.0054(16) 0.0139(14) 0.0434(16)

_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
Zn N2 1.9447(17) . ?
Zn O3 1.9588(14) . ?
Zn O3 1.9734(14) 2 ?
Zn N1 1.9829(17) . ?
Zn Zn 2.9824(4) 2 ?
O1 C14 1.354(2) . ?
O1 C15 1.426(3) . ?
O2 C8 1.362(3) . ?
O2 C13 1.421(4) . ?
O3 C19 1.391(3) . ?
O3 Zn 1.9734(14) 2 ?
N1 C14 1.286(3) . ?
N1 C16 1.487(3) . ?
N2 C1 1.366(3) . ?
N2 C7 1.426(3) . ?
C1 C6 1.419(3) . ?
C1 C2 1.429(3) . ?
C2 C3 1.371(3) . ?
C2 H2A 0.9300 . ?
C3 C4 1.386(4) . ?
C3 H3A 0.9300 . ?
C4 C5 1.366(3) . ?
C4 H4A 0.9300 . ?
C5 C6 1.425(3) . ?
C5 H5A 0.9300 . ?
C6 C14 1.453(3) . ?
C7 C12 1.384(3) . ?
C7 C8 1.389(3) . ?
C8 C9 1.395(4) . ?
C9 C10 1.343(5) . ?
C9 H9A 0.9300 . ?
C10 C11 1.388(5) . ?
C10 H10A 0.9300 . ?
C11 C12 1.385(4) . ?
C11 H11A 0.9300 . ?
C12 H12A 0.9300 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C15 C16 1.534(3) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C18 1.506(3) . ?
C16 C17 1.521(4) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.494(3) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C25 1.381(4) . ?
C20 C21 1.387(4) . ?
C21 C22 1.357(5) . ?
C21 H21A 0.9300 . ?
C22 C23 1.346(7) . ?
C22 H22A 0.9300 . ?
C23 C24 1.348(7) . ?
C23 H23A 0.9300 . ?
C24 C25 1.388(5) . ?
C24 H24A 0.9300 . ?
C25 H25B 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
N2 Zn O3 129.86(7) . . ?
N2 Zn O3 119.21(7) . 2 ?
O3 Zn O3 81.34(6) . 2 ?
N2 Zn N1 95.46(7) . . ?
O3 Zn N1 117.85(7) . . ?
O3 Zn N1 114.67(7) 2 . ?
N2 Zn Zn 138.06(5) . 2 ?
O3 Zn Zn 40.86(4) . 2 ?
O3 Zn Zn 40.49(4) 2 2 ?
N1 Zn Zn 125.66(5) . 2 ?
C14 O1 C15 107.90(17) . . ?
C8 O2 C13 118.4(3) . . ?
C19 O3 Zn 134.92(16) . . ?
C19 O3 Zn 125.70(15) . 2 ?
Zn O3 Zn 98.66(6) . 2 ?
C14 N1 C16 109.55(17) . . ?
C14 N1 Zn 122.38(14) . . ?
C16 N1 Zn 127.91(13) . . ?
C1 N2 C7 117.11(17) . . ?
C1 N2 Zn 125.40(14) . . ?
C7 N2 Zn 117.49(13) . . ?
N2 C1 C6 123.38(18) . . ?
N2 C1 C2 120.59(19) . . ?
C6 C1 C2 116.02(18) . . ?
C3 C2 C1 122.3(2) . . ?
C3 C2 H2A 118.9 . . ?
C1 C2 H2A 118.9 . . ?
C2 C3 C4 121.1(2) . . ?
C2 C3 H3A 119.4 . . ?
C4 C3 H3A 119.4 . . ?
C5 C4 C3 119.0(2) . . ?
C5 C4 H4A 120.5 . . ?
C3 C4 H4A 120.5 . . ?
C4 C5 C6 121.7(2) . . ?
C4 C5 H5A 119.1 . . ?
C6 C5 H5A 119.1 . . ?
C1 C6 C5 119.84(19) . . ?
C1 C6 C14 124.21(17) . . ?
C5 C6 C14 115.92(19) . . ?
C12 C7 C8 117.9(2) . . ?
C12 C7 N2 121.3(2) . . ?
C8 C7 N2 120.7(2) . . ?
O2 C8 C7 115.5(2) . . ?
O2 C8 C9 124.7(3) . . ?
C7 C8 C9 119.8(3) . . ?
C10 C9 C8 121.4(3) . . ?
C10 C9 H9A 119.3 . . ?
C8 C9 H9A 119.3 . . ?
C9 C10 C11 120.2(3) . . ?
C9 C10 H10A 119.9 . . ?
C11 C10 H10A 119.9 . . ?
C12 C11 C10 118.8(3) . . ?
C12 C11 H11A 120.6 . . ?
C10 C11 H11A 120.6 . . ?
C7 C12 C11 121.9(3) . . ?
C7 C12 H12A 119.0 . . ?
C11 C12 H12A 119.0 . . ?
O2 C13 H13A 109.5 . . ?
O2 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
O2 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N1 C14 O1 114.97(18) . . ?
N1 C14 C6 128.47(18) . . ?
O1 C14 C6 116.55(17) . . ?
O1 C15 C16 105.82(19) . . ?
O1 C15 H15A 110.6 . . ?
C16 C15 H15A 110.6 . . ?
O1 C15 H15B 110.6 . . ?
C16 C15 H15B 110.6 . . ?
H15A C15 H15B 108.7 . . ?
N1 C16 C18 110.37(19) . . ?
N1 C16 C17 109.21(18) . . ?
C18 C16 C17 110.2(2) . . ?
N1 C16 C15 101.73(18) . . ?
C18 C16 C15 113.1(2) . . ?
C17 C16 C15 111.9(2) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O3 C19 C20 115.3(2) . . ?
O3 C19 H19A 108.5 . . ?
C20 C19 H19A 108.5 . . ?
O3 C19 H19B 108.5 . . ?
C20 C19 H19B 108.5 . . ?
H19A C19 H19B 107.5 . . ?
C25 C20 C21 117.8(3) . . ?
C25 C20 C19 121.9(3) . . ?
C21 C20 C19 120.3(3) . . ?
C22 C21 C20 120.5(4) . . ?
C22 C21 H21A 119.7 . . ?
C20 C21 H21A 119.7 . . ?
C23 C22 C21 121.4(4) . . ?
C23 C22 H22A 119.3 . . ?
C21 C22 H22A 119.3 . . ?
C22 C23 C24 119.8(4) . . ?
C22 C23 H23A 120.1 . . ?
C24 C23 H23A 120.1 . . ?
C23 C24 C25 120.4(4) . . ?
C23 C24 H24A 119.8 . . ?
C25 C24 H24A 119.8 . . ?
C20 C25 C24 120.1(4) . . ?
C20 C25 H25B 120.0 . . ?
C24 C25 H25B 120.0 . . ?

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        26.01
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         0.398
_refine_diff_density_min         -0.251
_refine_diff_density_rms         0.055
#==END