# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2013


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# 
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# 
#  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. 
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#  fide research purposes only. It may contain copyright material 
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data_lgl101
_database_code_depnum_ccdc_archive 'CCDC 890826'
#TrackingRef 'lgl101.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C138 H116 N6 O46 Zn6'
_chemical_formula_weight         2986.59

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           Rhombohedral
_symmetry_space_group_name_H-M   R-3

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   31.864(5)
_cell_length_b                   31.864(5)
_cell_length_c                   12.846(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     11295(3)
_cell_formula_units_Z            3
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    10855
_cell_measurement_theta_min      3.0984
_cell_measurement_theta_max      27.4989

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4602
_exptl_absorpt_coefficient_mu    1.021
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.7859
_exptl_absorpt_correction_T_max  0.9366
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      153(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  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            25222
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_av_sigmaI/netI    0.0334
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.10
_diffrn_reflns_theta_max         25.01
_reflns_number_total             4386
_reflns_number_gt                3934
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_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^)+(0.1040P)^2^+79.5416P] 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         4386
_refine_ls_number_parameters     320
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0740
_refine_ls_R_factor_gt           0.0659
_refine_ls_wR_factor_ref         0.1809
_refine_ls_wR_factor_gt          0.1740
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.064
_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
O8 O 0.0466(4) 0.9441(3) 0.3863(9) 0.075(3) Uani 0.50 1 d P . .
H8A H 0.0434 0.9639 0.4256 0.090 Uiso 0.50 1 d PR . .
H8B H 0.0690 0.9597 0.3421 0.090 Uiso 0.50 1 d PR . .
C1 C 0.03920(15) 0.39411(16) 0.7008(3) 0.0244(9) Uani 1 1 d . . .
C2 C 0.05803(16) 0.44679(16) 0.6893(3) 0.0259(9) Uani 1 1 d . . .
H2 H 0.0568 0.4593 0.6247 0.031 Uiso 1 1 calc R . .
C3 C 0.07663(16) 0.47641(16) 0.7703(4) 0.0278(10) Uani 1 1 d . . .
H3 H 0.0782 0.4618 0.8317 0.033 Uiso 1 1 calc R . .
C4 C 0.09494(17) 0.52847(17) 0.7777(4) 0.0310(10) Uani 1 1 d . . .
C5 C 0.09291(17) 0.55734(17) 0.6988(4) 0.0313(10) Uani 1 1 d . . .
C6 C 0.1078(2) 0.60591(19) 0.7166(5) 0.0447(13) Uani 1 1 d . . .
H6 H 0.1059 0.6247 0.6633 0.054 Uiso 1 1 calc R . .
C7 C 0.1254(2) 0.6263(2) 0.8130(5) 0.0530(15) Uani 1 1 d . . .
H7 H 0.1346 0.6586 0.8247 0.064 Uiso 1 1 calc R . .
C8 C 0.1293(2) 0.5995(2) 0.8915(5) 0.0533(16) Uani 1 1 d . . .
H8 H 0.1419 0.6135 0.9558 0.064 Uiso 1 1 calc R . .
C9 C 0.1144(2) 0.5511(2) 0.8738(4) 0.0423(12) Uani 1 1 d . . .
H9 H 0.1173 0.5330 0.9272 0.051 Uiso 1 1 calc R . .
C10 C 0.09624(17) 0.30752(17) 0.7498(3) 0.0293(10) Uani 1 1 d . . .
C11 C 0.13022(17) 0.29237(18) 0.7091(4) 0.0298(10) Uani 1 1 d . . .
H11 H 0.1633 0.3138 0.7155 0.036 Uiso 1 1 calc R . .
C12 C 0.11590(18) 0.24987(18) 0.6643(4) 0.0328(11) Uani 1 1 d . . .
H12 H 0.0828 0.2289 0.6570 0.039 Uiso 1 1 calc R . .
C13 C 0.14864(18) 0.23357(18) 0.6255(4) 0.0329(11) Uani 1 1 d . . .
C14 C 0.13235(19) 0.19592(19) 0.5519(5) 0.0411(12) Uani 1 1 d . . .
C15 C 0.1633(2) 0.1802(2) 0.5161(4) 0.0433(13) Uani 1 1 d . . .
H15 H 0.1522 0.1555 0.4671 0.052 Uiso 1 1 calc R . .
C16 C 0.21010(19) 0.2010(2) 0.5524(4) 0.0396(12) Uani 1 1 d . . .
H16 H 0.2303 0.1898 0.5288 0.048 Uiso 1 1 calc R . .
C17 C 0.22716(18) 0.23834(19) 0.6236(4) 0.0380(12) Uani 1 1 d . . .
H17 H 0.2591 0.2528 0.6465 0.046 Uiso 1 1 calc R . .
C18 C 0.19672(18) 0.25431(18) 0.6611(4) 0.0335(11) Uani 1 1 d . . .
H18 H 0.2082 0.2790 0.7104 0.040 Uiso 1 1 calc R . .
C19 C -0.08917(17) 0.24000(18) 0.8146(4) 0.0319(11) Uani 1 1 d . . .
H19 H -0.0847 0.2508 0.8832 0.038 Uiso 1 1 calc R . .
C20 C -0.13422(17) 0.20356(17) 0.7857(4) 0.0313(10) Uani 1 1 d . . .
H20 H -0.1592 0.1901 0.8342 0.038 Uiso 1 1 calc R . .
C21 C -0.14237(16) 0.18689(16) 0.6837(3) 0.0260(9) Uani 1 1 d . . .
C22 C -0.10332(17) 0.20909(17) 0.6158(3) 0.0304(10) Uani 1 1 d . . .
H22 H -0.1071 0.1996 0.5465 0.036 Uiso 1 1 calc R . .
C23 C -0.05908(17) 0.24523(17) 0.6512(4) 0.0308(10) Uani 1 1 d . . .
H23 H -0.0334 0.2595 0.6045 0.037 Uiso 1 1 calc R . .
N1 N -0.05149(13) 0.26077(13) 0.7502(3) 0.0251(8) Uani 1 1 d . . .
O1 O 0.03296(11) 0.37666(11) 0.7913(2) 0.0262(7) Uani 1 1 d . . .
O2 O 0.00441(11) 0.30370(11) 0.9547(2) 0.0268(7) Uani 1 1 d . . .
O3 O 0.05091(11) 0.27842(12) 0.7433(3) 0.0321(7) Uani 1 1 d . . .
O4 O 0.11308(12) 0.34880(13) 0.7879(3) 0.0376(8) Uani 1 1 d . . .
O5 O 0.07549(14) 0.53728(13) 0.6048(3) 0.0393(8) Uani 1 1 d . . .
H5 H 0.0642 0.5523 0.5754 0.059 Uiso 1 1 calc R . .
O6 O 0.08641(15) 0.17654(18) 0.5183(4) 0.0700(15) Uani 1 1 d . . .
H6A H 0.0802 0.1541 0.4784 0.105 Uiso 1 1 calc R . .
O7 O 0.0000 0.0000 1.0000 0.0361(19) Uani 1 6 d S . .
H7A H 0.0000 0.0000 1.0660 0.043 Uiso 0.50 3 d SPR . .
H7B H 0.0175 0.0283 0.9750 0.043 Uiso 0.17 1 d PR . .
O9 O 0.0614(4) 0.1329(3) 0.7806(10) 0.067(3) Uani 0.42 1 d PU A 1
O9' O 0.0675(5) 0.1102(5) 0.9281(13) 0.078(4) Uani 0.36 1 d P B 1
O9" O 0.1155(8) 0.1358(11) 0.8183(16) 0.079(8) Uani 0.22 1 d P A 1
Zn1 Zn 0.016727(17) 0.309266(17) 0.80286(4) 0.0229(2) Uani 1 1 d . . .

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
O8 0.071(6) 0.051(5) 0.107(8) 0.013(5) -0.045(6) 0.033(5)
C1 0.019(2) 0.027(2) 0.030(2) -0.0025(19) -0.0008(17) 0.0132(18)
C2 0.031(2) 0.026(2) 0.023(2) 0.0021(18) 0.0008(18) 0.016(2)
C3 0.028(2) 0.028(2) 0.029(2) -0.0003(19) 0.0007(19) 0.016(2)
C4 0.031(2) 0.029(2) 0.035(2) -0.005(2) 0.001(2) 0.016(2)
C5 0.029(2) 0.029(2) 0.038(3) -0.002(2) 0.003(2) 0.017(2)
C6 0.040(3) 0.027(3) 0.067(4) 0.001(2) 0.004(3) 0.017(2)
C7 0.047(3) 0.033(3) 0.080(4) -0.016(3) -0.004(3) 0.021(3)
C8 0.052(4) 0.045(3) 0.059(4) -0.026(3) -0.007(3) 0.021(3)
C9 0.044(3) 0.041(3) 0.040(3) -0.010(2) -0.003(2) 0.019(3)
C10 0.032(3) 0.035(3) 0.024(2) 0.001(2) -0.0005(19) 0.020(2)
C11 0.025(2) 0.038(3) 0.030(2) 0.001(2) -0.0009(19) 0.019(2)
C12 0.028(2) 0.038(3) 0.036(3) 0.001(2) 0.001(2) 0.019(2)
C13 0.032(2) 0.037(3) 0.036(3) 0.000(2) -0.001(2) 0.022(2)
C14 0.034(3) 0.040(3) 0.053(3) -0.012(2) -0.007(2) 0.021(2)
C15 0.050(3) 0.042(3) 0.048(3) -0.016(2) -0.009(3) 0.030(3)
C16 0.034(3) 0.044(3) 0.048(3) -0.004(2) 0.002(2) 0.025(2)
C17 0.029(3) 0.041(3) 0.046(3) -0.004(2) -0.001(2) 0.020(2)
C18 0.035(3) 0.034(3) 0.033(3) -0.002(2) -0.001(2) 0.019(2)
C19 0.031(2) 0.037(3) 0.025(2) -0.008(2) -0.0012(19) 0.015(2)
C20 0.023(2) 0.032(2) 0.029(2) -0.0067(19) 0.0034(19) 0.007(2)
C21 0.026(2) 0.024(2) 0.028(2) -0.0016(18) -0.0021(18) 0.012(2)
C22 0.028(2) 0.032(2) 0.022(2) -0.0024(19) 0.0008(18) 0.008(2)
C23 0.026(2) 0.032(3) 0.027(2) 0.0018(19) 0.0024(19) 0.010(2)
N1 0.0233(19) 0.0251(19) 0.0264(19) 0.0011(15) 0.0004(15) 0.0117(16)
O1 0.0312(17) 0.0263(16) 0.0213(16) 0.0022(12) 0.0013(12) 0.0145(14)
O2 0.0258(16) 0.0314(17) 0.0254(16) 0.0016(13) 0.0000(13) 0.0160(14)
O3 0.0282(17) 0.0326(17) 0.0385(18) 0.0008(14) 0.0016(14) 0.0175(15)
O4 0.0345(19) 0.045(2) 0.041(2) -0.0084(16) -0.0028(15) 0.0252(17)
O5 0.050(2) 0.0341(19) 0.041(2) -0.0001(16) -0.0025(17) 0.0266(17)
O6 0.039(2) 0.072(3) 0.108(4) -0.052(3) -0.028(2) 0.034(2)
O7 0.028(3) 0.028(3) 0.053(5) 0.000 0.000 0.0138(13)
O9 0.058(5) 0.038(5) 0.112(7) 0.013(5) -0.035(5) 0.028(4)
O9' 0.069(9) 0.060(8) 0.098(11) -0.001(8) 0.000(8) 0.026(7)
O9" 0.066(14) 0.16(2) 0.052(12) -0.014(13) -0.009(10) 0.084(16)
Zn1 0.0224(3) 0.0221(3) 0.0244(3) -0.00125(19) -0.00083(19) 0.0113(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
C1 O1 1.260(5) . ?
C1 O2 1.265(5) 8_554 ?
C1 C2 1.481(6) . ?
C2 C3 1.329(6) . ?
C3 C4 1.461(6) . ?
C4 C5 1.392(7) . ?
C4 C9 1.407(7) . ?
C5 O5 1.349(6) . ?
C5 C6 1.392(7) . ?
C6 C7 1.380(9) . ?
C7 C8 1.369(9) . ?
C8 C9 1.386(8) . ?
C10 O4 1.246(6) . ?
C10 O3 1.271(6) . ?
C10 C11 1.483(6) . ?
C11 C12 1.325(7) . ?
C12 C13 1.466(7) . ?
C13 C18 1.408(7) . ?
C13 C14 1.406(7) . ?
C14 O6 1.344(6) . ?
C14 C15 1.387(7) . ?
C15 C16 1.377(8) . ?
C16 C17 1.379(7) . ?
C17 C18 1.388(7) . ?
C19 N1 1.330(6) . ?
C19 C20 1.371(7) . ?
C20 C21 1.388(6) . ?
C21 C22 1.389(6) . ?
C21 C21 1.502(9) 13_456 ?
C22 C23 1.377(6) . ?
C23 N1 1.343(6) . ?
N1 Zn1 2.052(4) . ?
O1 Zn1 1.947(3) . ?
O2 C1 1.265(5) 6_455 ?
O2 Zn1 1.980(3) . ?
O3 Zn1 1.952(3) . ?
O9 O9" 1.75(2) . ?

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
O1 C1 O2 121.0(4) . 8_554 ?
O1 C1 C2 118.5(4) . . ?
O2 C1 C2 120.5(4) 8_554 . ?
C3 C2 C1 120.7(4) . . ?
C2 C3 C4 129.8(4) . . ?
C5 C4 C9 117.1(4) . . ?
C5 C4 C3 125.4(4) . . ?
C9 C4 C3 117.5(4) . . ?
O5 C5 C6 120.3(5) . . ?
O5 C5 C4 118.9(4) . . ?
C6 C5 C4 120.8(5) . . ?
C7 C6 C5 120.3(5) . . ?
C8 C7 C6 120.5(5) . . ?
C7 C8 C9 119.2(6) . . ?
C8 C9 C4 122.1(6) . . ?
O4 C10 O3 121.9(4) . . ?
O4 C10 C11 118.9(4) . . ?
O3 C10 C11 119.2(4) . . ?
C12 C11 C10 123.5(4) . . ?
C11 C12 C13 124.6(5) . . ?
C18 C13 C14 118.0(4) . . ?
C18 C13 C12 121.5(4) . . ?
C14 C13 C12 120.4(4) . . ?
O6 C14 C15 122.3(5) . . ?
O6 C14 C13 117.4(4) . . ?
C15 C14 C13 120.3(5) . . ?
C16 C15 C14 120.6(5) . . ?
C15 C16 C17 120.3(5) . . ?
C16 C17 C18 120.0(5) . . ?
C17 C18 C13 120.7(5) . . ?
N1 C19 C20 123.7(4) . . ?
C19 C20 C21 119.8(4) . . ?
C22 C21 C20 116.7(4) . . ?
C22 C21 C21 122.1(5) . 13_456 ?
C20 C21 C21 121.3(5) . 13_456 ?
C23 C22 C21 120.1(4) . . ?
N1 C23 C22 122.7(4) . . ?
C19 N1 C23 117.0(4) . . ?
C19 N1 Zn1 121.5(3) . . ?
C23 N1 Zn1 121.2(3) . . ?
C1 O1 Zn1 117.0(3) . . ?
C1 O2 Zn1 136.6(3) 6_455 . ?
C10 O3 Zn1 108.9(3) . . ?
O1 Zn1 O3 128.19(13) . . ?
O1 Zn1 O2 96.06(13) . . ?
O3 Zn1 O2 118.47(13) . . ?
O1 Zn1 N1 113.74(14) . . ?
O3 Zn1 N1 98.01(14) . . ?
O2 Zn1 N1 99.74(14) . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         1.081
_refine_diff_density_min         -0.486
_refine_diff_density_rms         0.112


data_lgl102
_database_code_depnum_ccdc_archive 'CCDC 890827'
#TrackingRef 'lgl102.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C47 H36 N2 O15 Zn2'
_chemical_formula_weight         999.52

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           Rhombohedral
_symmetry_space_group_name_H-M   R-3

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   31.8565(9)
_cell_length_b                   31.8565(9)
_cell_length_c                   12.6269(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     11097.5(7)
_cell_formula_units_Z            9
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    12292
_cell_measurement_theta_min      3.11
_cell_measurement_theta_max      27.50

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4608
_exptl_absorpt_coefficient_mu    1.039
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.6247
_exptl_absorpt_correction_T_max  0.8682
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      93(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  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            25327
_diffrn_reflns_av_R_equivalents  0.0454
_diffrn_reflns_av_sigmaI/netI    0.0344
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.11
_diffrn_reflns_theta_max         25.02
_reflns_number_total             4319
_reflns_number_gt                4123
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_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^)+(0.0493P)^2^+216.2527P] 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     387
_refine_ls_number_restraints     59
_refine_ls_R_factor_all          0.0829
_refine_ls_R_factor_gt           0.0789
_refine_ls_wR_factor_ref         0.1870
_refine_ls_wR_factor_gt          0.1844
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_restrained_S_all      1.120
_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
Zn1 Zn 0.70923(2) 0.01641(2) 0.68810(5) 0.0314(2) Uani 1 1 d . . .
O2 O 0.69989(14) 0.00249(14) 0.5343(3) 0.0325(9) Uani 1 1 d . B .
O3 O 0.70834(15) 0.00848(15) 0.3614(3) 0.0341(9) Uani 1 1 d . . .
C8 C 0.77704(19) 0.0572(2) 0.4657(4) 0.0351(14) Uani 1 1 d D . .
H8 H 0.7883 0.0703 0.5342 0.042 Uiso 1 1 calc R A 1
C9 C 0.7258(2) 0.0211(2) 0.4529(4) 0.0295(12) Uani 1 1 d . B .
C19 C 0.6980(2) -0.0582(2) 0.8437(5) 0.0369(14) Uani 1 1 d . . .
H19 H 0.7104 -0.0315 0.8910 0.044 Uiso 1 1 calc R B .
C20 C 0.6894(2) -0.1022(2) 0.8812(5) 0.0377(14) Uani 1 1 d . B .
H20 H 0.6961 -0.1052 0.9532 0.045 Uiso 1 1 calc R . .
C21 C 0.6710(2) -0.1429(2) 0.8146(4) 0.0322(13) Uani 1 1 d . . .
C22 C 0.6625(2) -0.1347(2) 0.7113(5) 0.0394(15) Uani 1 1 d . B .
H22 H 0.6497 -0.1608 0.6622 0.047 Uiso 1 1 calc R . .
C23 C 0.6722(2) -0.0900(2) 0.6783(5) 0.0389(15) Uani 1 1 d . . .
H23 H 0.6663 -0.0859 0.6063 0.047 Uiso 1 1 calc R B .
C1 C 0.8846(3) 0.1287(4) 0.4785(6) 0.060(10) Uani 0.498(7) 1 d PG B 1
H1 H 0.8663 0.1241 0.5411 0.072 Uiso 0.498(7) 1 calc PR B 1
C2 C 0.9339(3) 0.1623(3) 0.4773(7) 0.061(9) Uani 0.498(7) 1 d PGU B 1
C3 C 0.9608(3) 0.1690(4) 0.3857(9) 0.068(10) Uani 0.498(7) 1 d PG B 1
H3 H 0.9945 0.1919 0.3848 0.082 Uiso 0.498(7) 1 calc PR B 1
C4 C 0.9383(3) 0.1422(5) 0.2953(8) 0.063(8) Uani 0.498(7) 1 d PG B 1
H4 H 0.9567 0.1468 0.2327 0.076 Uiso 0.498(7) 1 calc PR B 1
C5 C 0.8890(3) 0.1087(5) 0.2966(7) 0.054(9) Uani 0.498(7) 1 d PG B 1
H5 H 0.8736 0.0903 0.2348 0.065 Uiso 0.498(7) 1 calc PR B 1
C6 C 0.8621(3) 0.1019(4) 0.3882(6) 0.061(13) Uani 0.498(7) 1 d PGU B 1
O1 O 0.9562(3) 0.1882(4) 0.5627(8) 0.062(3) Uani 0.498(7) 1 d PG B 1
H1A H 0.9357 0.1888 0.6036 0.093 Uiso 0.498(7) 1 calc PR B 1
C7 C 0.8091(3) 0.0727(6) 0.3851(7) 0.030(3) Uani 0.498(7) 1 d PGDU B 1
H7 H 0.7954 0.0634 0.3164 0.035 Uiso 0.498(7) 1 calc PR B 1
C10 C 0.9439(2) 0.2005(2) 0.8304(7) 0.044(4) Uani 0.498(7) 1 d PG B 1
H10 H 0.9296 0.2138 0.7859 0.053 Uiso 0.498(7) 1 calc PR B 1
C11 C 0.9905(3) 0.2299(3) 0.8697(9) 0.069(8) Uani 0.498(7) 1 d PG B 1
H11 H 1.0079 0.2633 0.8520 0.083 Uiso 0.498(7) 1 calc PR B 1
C12 C 1.0115(2) 0.2103(4) 0.9349(8) 0.047(5) Uani 0.498(7) 1 d PG B 1
H12 H 1.0433 0.2304 0.9617 0.057 Uiso 0.498(7) 1 calc PR B 1
C13 C 0.9860(2) 0.1614(4) 0.9607(6) 0.055(5) Uani 0.498(7) 1 d PG B 1
C14 C 0.9395(2) 0.1320(3) 0.9214(6) 0.042(4) Uani 0.498(7) 1 d PG B 1
H14 H 0.9221 0.0985 0.9391 0.050 Uiso 0.498(7) 1 calc PR B 1
C15 C 0.9185(2) 0.1515(2) 0.8563(5) 0.044(5) Uani 0.498(7) 1 d PG B 1
O4 O 1.0071(3) 0.1427(4) 1.0215(8) 0.078(4) Uani 0.498(7) 1 d PG B 1
H4A H 1.0159 0.1269 0.9836 0.116 Uiso 0.498(7) 1 calc PR B 1
C16 C 0.86728(19) 0.1174(2) 0.8162(4) 0.041(5) Uani 0.498(7) 1 d PG B 1
H16 H 0.8540 0.0836 0.8272 0.049 Uiso 0.498(7) 1 calc PR B 1
C17 C 0.8400(2) 0.1323(2) 0.7665(4) 0.050(5) Uani 0.498(7) 1 d PG B 1
H17 H 0.8523 0.1658 0.7533 0.060 Uiso 0.498(7) 1 calc PR B 1
C18 C 0.7913(2) 0.0969(2) 0.7330(4) 0.059(7) Uani 0.498(7) 1 d PG B 1
O5 O 0.7730(2) 0.0527(2) 0.7519(6) 0.041(3) Uani 0.498(7) 1 d PG B 1
O6 O 0.7679(2) 0.1132(3) 0.6869(6) 0.050(3) Uani 0.498(7) 1 d PG B 1
C1' C 0.8912(2) 0.1074(4) 0.3089(6) 0.054(9) Uani 0.502(7) 1 d PG B 2
H1' H 0.8775 0.0882 0.2472 0.064 Uiso 0.502(7) 1 calc PR B 2
C2' C 0.9407(2) 0.1399(4) 0.3139(8) 0.067(10) Uani 0.502(7) 1 d PG B 2
C3' C 0.9606(3) 0.1680(4) 0.4041(8) 0.067(10) Uani 0.502(7) 1 d PG B 2
H3' H 0.9945 0.1902 0.4076 0.081 Uiso 0.502(7) 1 calc PR B 2
C4' C 0.9310(4) 0.1635(4) 0.4893(7) 0.049(8) Uani 0.502(7) 1 d PG B 2
H4' H 0.9446 0.1827 0.5510 0.059 Uiso 0.502(7) 1 calc PR B 2
C5' C 0.8815(4) 0.1310(4) 0.4843(6) 0.043(8) Uani 0.502(7) 1 d PG B 2
H5' H 0.8613 0.1279 0.5425 0.052 Uiso 0.502(7) 1 calc PR B 2
C6' C 0.8616(3) 0.1029(4) 0.3941(6) 0.030(8) Uani 0.502(7) 1 d PGU B 2
O1' O 0.9676(3) 0.1528(5) 0.2260(9) 0.092(5) Uani 0.502(7) 1 d PG B 2
H1'1 H 0.9500 0.1490 0.1733 0.138 Uiso 0.502(7) 1 calc PR B 2
C7' C 0.8108(3) 0.0640(5) 0.3931(8) 0.030(3) Uani 0.502(7) 1 d PGDU B 2
H7' H 0.8009 0.0415 0.3362 0.035 Uiso 0.502(7) 1 calc PR B 2
C10' C 0.94930(18) 0.19348(19) 0.8463(5) 0.042(4) Uani 0.502(7) 1 d PG B 2
H10' H 0.9352 0.2028 0.7914 0.050 Uiso 0.502(7) 1 calc PR B 2
C11' C 0.99431(19) 0.2269(2) 0.8873(6) 0.046(5) Uani 0.502(7) 1 d PG B 2
H11' H 1.0110 0.2591 0.8604 0.056 Uiso 0.502(7) 1 calc PR B 2
C12' C 1.01490(19) 0.2133(3) 0.9677(6) 0.052(5) Uani 0.502(7) 1 d PG B 2
H12' H 1.0457 0.2362 0.9958 0.063 Uiso 0.502(7) 1 calc PR B 2
C13' C 0.99047(18) 0.1663(3) 1.0071(5) 0.059(5) Uani 0.502(7) 1 d PG B 2
C14' C 0.94546(16) 0.1328(2) 0.9661(5) 0.046(5) Uani 0.502(7) 1 d PG B 2
H14' H 0.9288 0.1007 0.9930 0.055 Uiso 0.502(7) 1 calc PR B 2
C15' C 0.92487(16) 0.1464(2) 0.8857(4) 0.042(4) Uani 0.502(7) 1 d PG B 2
O4' O 1.01263(19) 0.1526(3) 1.0773(6) 0.078(4) Uani 0.502(7) 1 d PG B 2
H4'1 H 0.9928 0.1250 1.1009 0.116 Uiso 0.502(7) 1 calc PR B 2
C16' C 0.87540(14) 0.10796(16) 0.8447(4) 0.039(4) Uani 0.502(7) 1 d PG B 2
H16' H 0.8646 0.0752 0.8629 0.047 Uiso 0.502(7) 1 calc PR B 2
C17' C 0.84595(15) 0.11675(13) 0.7850(4) 0.034(4) Uani 0.502(7) 1 d PG B 2
H17' H 0.8557 0.1487 0.7618 0.040 Uiso 0.502(7) 1 calc PR B 2
C18' C 0.79875(14) 0.07638(13) 0.7566(3) 0.045(4) Uani 0.502(7) 1 d PG B 2
O5' O 0.78765(13) 0.03346(13) 0.7749(3) 0.089(5) Uani 0.502(7) 1 d PG B 2
O6' O 0.77057(16) 0.08635(14) 0.7097(4) 0.055(3) Uani 0.502(7) 1 d PG B 2
N1 N 0.68952(13) -0.05157(14) 0.7428(3) 0.0331(11) Uani 1 1 d G B .
O7 O 0.9409(3) 0.0380(4) 0.1653(5) 0.183(16) Uani 0.44(2) 1 d PG C 1
O7' O 0.9710(3) 0.0592(4) 0.1174(5) 0.171(13) Uani 0.48(2) 1 d PG D 2
O7" O 0.9433(3) 0.0133(4) 0.1011(6) 0.04(2) Uani 0.083(17) 1 d PGU E 3
O8 O 0.93024(14) 0.0669(2) 0.6281(4) 0.261(16) Uani 0.50 1 d PGDU . .
C24 C 0.93679(16) 0.0255(2) 0.6521(5) 0.116(10) Uani 0.40 1 d PGDU B 1
C24' C 0.94529(17) 0.0328(3) 0.5743(5) 0.116(10) Uani 0.10 1 d PGDU 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 0.0348(4) 0.0332(4) 0.0254(4) -0.0001(3) -0.0024(3) 0.0163(3)
O2 0.032(2) 0.037(2) 0.026(2) 0.0025(17) 0.0028(17) 0.0159(19)
O3 0.041(2) 0.040(2) 0.021(2) 0.0005(17) 0.0001(17) 0.020(2)
C8 0.041(3) 0.035(3) 0.024(3) 0.001(2) -0.001(2) 0.015(3)
C9 0.037(3) 0.026(3) 0.029(3) -0.003(2) -0.001(2) 0.018(3)
C19 0.045(4) 0.039(3) 0.027(3) -0.004(3) -0.005(3) 0.022(3)
C20 0.054(4) 0.043(4) 0.021(3) 0.000(2) -0.001(3) 0.029(3)
C21 0.037(3) 0.040(3) 0.025(3) -0.003(2) -0.002(2) 0.023(3)
C22 0.050(4) 0.038(3) 0.031(3) -0.005(3) -0.011(3) 0.023(3)
C23 0.046(4) 0.042(4) 0.025(3) -0.003(3) -0.011(3) 0.019(3)
C1 0.043(17) 0.08(2) 0.06(2) 0.038(16) 0.020(14) 0.037(17)
C2 0.061(13) 0.061(13) 0.057(11) 0.002(9) 0.002(9) 0.027(9)
C3 0.052(18) 0.07(2) 0.095(18) 0.041(16) 0.031(13) 0.038(16)
C4 0.044(16) 0.060(17) 0.086(16) 0.020(12) -0.006(12) 0.027(14)
C5 0.033(16) 0.07(2) 0.071(15) 0.028(13) 0.013(11) 0.032(16)
C6 0.062(16) 0.059(16) 0.064(16) 0.002(9) -0.010(9) 0.031(11)
O1 0.042(6) 0.049(6) 0.071(7) -0.009(5) 0.012(5) 0.004(5)
C7 0.038(3) 0.025(5) 0.032(3) 0.011(3) -0.001(3) 0.021(3)
C10 0.033(9) 0.052(10) 0.046(10) -0.009(8) 0.006(7) 0.019(9)
C11 0.079(18) 0.10(2) 0.043(11) -0.010(12) -0.018(11) 0.053(17)
C12 0.027(9) 0.054(13) 0.058(11) -0.013(8) -0.004(7) 0.017(9)
C13 0.030(9) 0.054(11) 0.075(14) 0.003(9) -0.010(8) 0.016(8)
C14 0.039(9) 0.043(9) 0.031(11) -0.013(7) -0.008(7) 0.011(7)
C15 0.045(10) 0.067(13) 0.032(8) -0.011(7) -0.001(7) 0.038(10)
O4 0.061(5) 0.079(7) 0.092(11) 0.009(7) -0.015(6) 0.035(5)
C16 0.054(11) 0.067(11) 0.024(8) -0.005(8) 0.003(7) 0.047(11)
C17 0.046(9) 0.063(12) 0.045(9) -0.005(8) -0.004(7) 0.031(9)
C18 0.013(8) 0.108(17) 0.041(9) -0.033(10) -0.011(7) 0.020(10)
O5 0.038(6) 0.041(6) 0.043(6) -0.011(5) 0.001(5) 0.019(5)
O6 0.067(7) 0.056(7) 0.031(5) -0.001(5) -0.009(5) 0.033(6)
C1' 0.049(18) 0.07(2) 0.019(8) -0.005(10) 0.006(9) 0.014(16)
C2' 0.053(17) 0.09(2) 0.031(9) -0.001(10) 0.024(9) 0.017(16)
C3' 0.050(17) 0.047(16) 0.049(11) 0.003(9) -0.002(9) -0.017(11)
C4' 0.029(10) 0.030(10) 0.054(12) 0.003(8) 0.008(9) -0.010(7)
C5' 0.045(14) 0.027(12) 0.029(13) -0.010(10) 0.005(10) -0.004(10)
C6' 0.026(10) 0.030(11) 0.023(9) 0.009(7) 0.006(7) 0.006(7)
O1' 0.057(8) 0.113(11) 0.083(9) -0.017(9) 0.027(7) 0.025(8)
C7' 0.038(3) 0.025(5) 0.032(3) 0.011(3) -0.001(3) 0.021(3)
C10' 0.049(11) 0.040(10) 0.037(9) -0.004(7) -0.006(8) 0.023(10)
C11' 0.032(10) 0.016(8) 0.066(11) 0.004(8) 0.022(9) -0.007(7)
C12' 0.032(10) 0.038(10) 0.069(12) -0.001(8) -0.010(7) 0.004(8)
C13' 0.068(12) 0.061(12) 0.059(13) -0.005(9) -0.005(9) 0.040(10)
C14' 0.037(9) 0.051(9) 0.040(11) -0.009(7) -0.009(7) 0.015(8)
C15' 0.033(9) 0.035(9) 0.038(9) -0.005(7) 0.011(7) 0.002(8)
O4' 0.061(5) 0.079(7) 0.092(11) 0.009(7) -0.015(6) 0.035(5)
C16' 0.031(7) 0.036(8) 0.046(9) -0.002(7) 0.000(6) 0.014(7)
C17' 0.027(8) 0.045(9) 0.027(8) -0.009(7) -0.003(6) 0.017(7)
C18' 0.028(8) 0.062(11) 0.031(8) -0.013(8) 0.008(6) 0.011(7)
O5' 0.081(10) 0.027(6) 0.111(11) -0.019(6) 0.013(8) -0.009(6)
O6' 0.043(8) 0.074(9) 0.047(7) 0.005(6) 0.002(6) 0.027(7)
N1 0.035(3) 0.035(3) 0.031(3) -0.001(2) -0.005(2) 0.018(2)
O7 0.12(2) 0.27(4) 0.17(3) -0.10(3) -0.002(17) 0.11(2)
O7' 0.17(2) 0.113(17) 0.25(3) 0.116(18) 0.06(2) 0.087(17)
O7" 0.04(2) 0.04(2) 0.04(2) 0.001(9) 0.002(9) 0.026(13)
O8 0.258(18) 0.262(18) 0.269(18) 0.012(10) -0.007(10) 0.135(12)
C24 0.117(12) 0.113(12) 0.122(13) 0.003(7) -0.004(7) 0.060(8)
C24' 0.117(12) 0.113(12) 0.122(13) 0.003(7) -0.004(7) 0.060(8)

_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 1.941(5) . ?
Zn1 O3 1.951(4) 5_545 ?
Zn1 O2 1.981(4) . ?
Zn1 N1 2.050(4) . ?
Zn1 O6' 2.122(4) . ?
O2 C9 1.265(7) . ?
O3 C9 1.259(7) . ?
O3 Zn1 1.951(4) 9_654 ?
C8 C7' 1.347(3) . ?
C8 C7 1.349(3) . ?
C8 C9 1.460(8) . ?
C8 H8 0.9500 . ?
C19 N1 1.341(7) . ?
C19 C20 1.370(9) . ?
C19 H19 0.9500 . ?
C20 C21 1.403(8) . ?
C20 H20 0.9500 . ?
C21 C22 1.384(8) . ?
C21 C21 1.478(12) 16_646 ?
C22 C23 1.363(9) . ?
C22 H22 0.9500 . ?
C23 N1 1.338(7) . ?
C23 H23 0.9500 . ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C1 H1 0.9500 . ?
C2 O1 1.3281 . ?
C2 C3 1.3900 . ?
C3 C4 1.3900 . ?
C3 H3 0.9500 . ?
C4 C5 1.3900 . ?
C4 H4 0.9500 . ?
C5 C6 1.3900 . ?
C5 H5 0.9500 . ?
C6 C7 1.4655 . ?
O1 H1A 0.8400 . ?
C7 H7 0.9500 . ?
C10 C11 1.3900 . ?
C10 C15 1.3900 . ?
C10 H10 0.9500 . ?
C11 C12 1.3900 . ?
C11 H11 0.9500 . ?
C12 C13 1.3900 . ?
C12 H12 0.9500 . ?
C13 O4 1.3371 . ?
C13 C14 1.3900 . ?
C14 C15 1.3900 . ?
C14 H14 0.9500 . ?
C15 C16 1.5241 . ?
O4 H4A 0.8400 . ?
C16 C17 1.3374 . ?
C16 H16 0.9500 . ?
C17 C18 1.4511 . ?
C17 H17 0.9500 . ?
C18 O6 1.2437 . ?
C18 O5 1.2492 . ?
C1' C2' 1.3900 . ?
C1' C6' 1.3900 . ?
C1' H1' 0.9500 . ?
C2' O1' 1.3365 . ?
C2' C3' 1.3900 . ?
C3' C4' 1.3900 . ?
C3' H3' 0.9500 . ?
C4' C5' 1.3900 . ?
C4' H4' 0.9500 . ?
C5' C6' 1.3900 . ?
C5' H5' 0.9500 . ?
C6' C7' 1.4649 . ?
O1' H1'1 0.8400 . ?
C7' H7' 0.9500 . ?
C10' C11' 1.3900 . ?
C10' C15' 1.3900 . ?
C10' H10' 0.9500 . ?
C11' C12' 1.3900 . ?
C11' H11' 0.9500 . ?
C12' C13' 1.3900 . ?
C12' H12' 0.9500 . ?
C13' O4' 1.3344 . ?
C13' C14' 1.3900 . ?
C14' C15' 1.3900 . ?
C14' H14' 0.9500 . ?
C15' C16' 1.5238 . ?
O4' H4'1 0.8400 . ?
C16' C17' 1.3375 . ?
C16' H16' 0.9500 . ?
C17' C18' 1.4526 . ?
C17' H17' 0.9500 . ?
C18' O6' 1.2417 . ?
C18' O5' 1.2508 . ?
O8 C24 1.4653 . ?
O8 C24' 1.5452 . ?

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 O3 126.0(2) . 5_545 ?
O5 Zn1 O2 122.4(3) . . ?
O3 Zn1 O2 92.92(16) 5_545 . ?
O5 Zn1 N1 99.5(3) . . ?
O3 Zn1 N1 114.70(17) 5_545 . ?
O2 Zn1 N1 99.29(17) . . ?
O5 Zn1 O6' 35.0(2) . . ?
O3 Zn1 O6' 99.37(17) 5_545 . ?
O2 Zn1 O6' 108.51(17) . . ?
N1 Zn1 O6' 134.5(2) . . ?
C9 O2 Zn1 134.5(4) . . ?
C9 O3 Zn1 115.8(4) . 9_654 ?
C7' C8 C7 13.9(17) . . ?
C7' C8 C9 122.7(6) . . ?
C7 C8 C9 123.3(6) . . ?
C7' C8 H8 117.0 . . ?
C7 C8 H8 118.4 . . ?
C9 C8 H8 118.4 . . ?
O3 C9 O2 121.0(5) . . ?
O3 C9 C8 119.7(5) . . ?
O2 C9 C8 119.4(5) . . ?
N1 C19 C20 122.5(5) . . ?
N1 C19 H19 118.8 . . ?
C20 C19 H19 118.8 . . ?
C19 C20 C21 121.0(5) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 H20 119.5 . . ?
C22 C21 C20 115.0(6) . . ?
C22 C21 C21 122.8(7) . 16_646 ?
C20 C21 C21 122.3(6) . 16_646 ?
C23 C22 C21 121.4(6) . . ?
C23 C22 H22 119.3 . . ?
C21 C22 H22 119.3 . . ?
N1 C23 C22 122.9(5) . . ?
N1 C23 H23 118.5 . . ?
C22 C23 H23 118.5 . . ?
C2 C1 C6 120.0 . . ?
C2 C1 H1 120.0 . . ?
C6 C1 H1 120.0 . . ?
O1 C2 C1 121.1 . . ?
O1 C2 C3 118.9 . . ?
C1 C2 C3 120.0 . . ?
C4 C3 C2 120.0 . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 120.0 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 C1 120.0 . . ?
C5 C6 C7 120.1 . . ?
C1 C6 C7 119.2 . . ?
C8 C7 C6 129.4(6) . . ?
C8 C7 H7 115.3 . . ?
C6 C7 H7 115.3 . . ?
C11 C10 C15 120.0 . . ?
C11 C10 H10 120.0 . . ?
C15 C10 H10 120.0 . . ?
C10 C11 C12 120.0 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C13 C12 C11 120.0 . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
O4 C13 C14 120.5 . . ?
O4 C13 C12 119.5 . . ?
C14 C13 C12 120.0 . . ?
C13 C14 C15 120.0 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C14 C15 C10 120.0 . . ?
C14 C15 C16 117.4 . . ?
C10 C15 C16 122.6 . . ?
C17 C16 C15 123.8 . . ?
C17 C16 H16 118.1 . . ?
C15 C16 H16 118.1 . . ?
C16 C17 C18 119.5 . . ?
C16 C17 H17 120.2 . . ?
C18 C17 H17 120.2 . . ?
O6 C18 O5 121.4 . . ?
O6 C18 C17 116.2 . . ?
O5 C18 C17 122.3 . . ?
C18 O5 Zn1 110.5(3) . . ?
C2' C1' C6' 120.0 . . ?
C2' C1' H1' 120.0 . . ?
C6' C1' H1' 120.0 . . ?
O1' C2' C1' 120.4 . . ?
O1' C2' C3' 117.8 . . ?
C1' C2' C3' 120.0 . . ?
C4' C3' C2' 120.0 . . ?
C4' C3' H3' 120.0 . . ?
C2' C3' H3' 120.0 . . ?
C5' C4' C3' 120.0 . . ?
C5' C4' H4' 120.0 . . ?
C3' C4' H4' 120.0 . . ?
C4' C5' C6' 120.0 . . ?
C4' C5' H5' 120.0 . . ?
C6' C5' H5' 120.0 . . ?
C5' C6' C1' 120.0 . . ?
C5' C6' C7' 120.5 . . ?
C1' C6' C7' 119.0 . . ?
C2' O1' H1'1 109.5 . . ?
C8 C7' C6' 125.8(6) . . ?
C8 C7' H7' 117.1 . . ?
C6' C7' H7' 117.1 . . ?
C11' C10' C15' 120.0 . . ?
C11' C10' H10' 120.0 . . ?
C15' C10' H10' 120.0 . . ?
C10' C11' C12' 120.0 . . ?
C10' C11' H11' 120.0 . . ?
C12' C11' H11' 120.0 . . ?
C13' C12' C11' 120.0 . . ?
C13' C12' H12' 120.0 . . ?
C11' C12' H12' 120.0 . . ?
O4' C13' C12' 119.1 . . ?
O4' C13' C14' 120.6 . . ?
C12' C13' C14' 120.0 . . ?
C15' C14' C13' 120.0 . . ?
C15' C14' H14' 120.0 . . ?
C13' C14' H14' 120.0 . . ?
C14' C15' C10' 120.0 . . ?
C14' C15' C16' 117.2 . . ?
C10' C15' C16' 122.8 . . ?
C13' O4' H4'1 109.5 . . ?
C17' C16' C15' 125.1 . . ?
C17' C16' H16' 117.5 . . ?
C15' C16' H16' 117.5 . . ?
C16' C17' C18' 118.6 . . ?
C16' C17' H17' 120.7 . . ?
C18' C17' H17' 120.7 . . ?
O6' C18' O5' 121.5 . . ?
O6' C18' C17' 116.9 . . ?
O5' C18' C17' 121.6 . . ?
C18' O6' Zn1 101.34(11) . . ?
C23 N1 C19 117.2(5) . . ?
C23 N1 Zn1 122.0(4) . . ?
C19 N1 Zn1 120.5(4) . . ?
C24 O8 C24' 39.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O5 Zn1 O2 C9 -21.1(6) . . . . ?
O3 Zn1 O2 C9 115.7(5) 5_545 . . . ?
N1 Zn1 O2 C9 -128.7(5) . . . . ?
O6' Zn1 O2 C9 14.8(6) . . . . ?
Zn1 O3 C9 O2 -2.2(7) 9_654 . . . ?
Zn1 O3 C9 C8 176.6(4) 9_654 . . . ?
Zn1 O2 C9 O3 -171.1(4) . . . . ?
Zn1 O2 C9 C8 10.1(8) . . . . ?
C7' C8 C9 O3 -27.2(13) . . . . ?
C7 C8 C9 O3 -10.6(14) . . . . ?
C7' C8 C9 O2 151.7(11) . . . . ?
C7 C8 C9 O2 168.2(12) . . . . ?
N1 C19 C20 C21 -0.3(10) . . . . ?
C19 C20 C21 C22 0.1(9) . . . . ?
C19 C20 C21 C21 178.6(7) . . . 16_646 ?
C20 C21 C22 C23 0.5(9) . . . . ?
C21 C21 C22 C23 -178.0(7) 16_646 . . . ?
C21 C22 C23 N1 -1.0(10) . . . . ?
C6 C1 C2 O1 -179.9 . . . . ?
C6 C1 C2 C3 0.0 . . . . ?
O1 C2 C3 C4 179.9 . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C4 C5 C6 C1 0.0 . . . . ?
C4 C5 C6 C7 170.0 . . . . ?
C2 C1 C6 C5 0.0 . . . . ?
C2 C1 C6 C7 -170.1 . . . . ?
C7' C8 C7 C6 -77(3) . . . . ?
C9 C8 C7 C6 -168.7(7) . . . . ?
C5 C6 C7 C8 171.4(16) . . . . ?
C1 C6 C7 C8 -18.5(16) . . . . ?
C15 C10 C11 C12 0.0 . . . . ?
C10 C11 C12 C13 0.0 . . . . ?
C11 C12 C13 O4 178.5 . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
O4 C13 C14 C15 -178.5 . . . . ?
C12 C13 C14 C15 0.0 . . . . ?
C13 C14 C15 C10 0.0 . . . . ?
C13 C14 C15 C16 -179.7 . . . . ?
C11 C10 C15 C14 0.0 . . . . ?
C11 C10 C15 C16 179.7 . . . . ?
C14 C15 C16 C17 169.7 . . . . ?
C10 C15 C16 C17 -10.1 . . . . ?
C15 C16 C17 C18 -179.0 . . . . ?
C16 C17 C18 O6 -179.8 . . . . ?
C16 C17 C18 O5 2.4 . . . . ?
O6 C18 O5 Zn1 5.5(3) . . . . ?
C17 C18 O5 Zn1 -176.7(3) . . . . ?
O3 Zn1 O5 C18 -46.2(5) 5_545 . . . ?
O2 Zn1 O5 C18 76.2(4) . . . . ?
N1 Zn1 O5 C18 -176.4(3) . . . . ?
O6' Zn1 O5 C18 0.6(3) . . . . ?
C6' C1' C2' O1' -164.6 . . . . ?
C6' C1' C2' C3' 0.0 . . . . ?
O1' C2' C3' C4' 165.0 . . . . ?
C1' C2' C3' C4' 0.0 . . . . ?
C2' C3' C4' C5' 0.0 . . . . ?
C3' C4' C5' C6' 0.0 . . . . ?
C4' C5' C6' C1' 0.0 . . . . ?
C4' C5' C6' C7' 171.6 . . . . ?
C2' C1' C6' C5' 0.0 . . . . ?
C2' C1' C6' C7' -171.7 . . . . ?
C7 C8 C7' C6' 75(3) . . . . ?
C9 C8 C7' C6' 172.3(6) . . . . ?
C5' C6' C7' C8 13.4(13) . . . . ?
C1' C6' C7' C8 -175.0(13) . . . . ?
C15' C10' C11' C12' 0.0 . . . . ?
C10' C11' C12' C13' 0.0 . . . . ?
C11' C12' C13' O4' 174.0 . . . . ?
C11' C12' C13' C14' 0.0 . . . . ?
O4' C13' C14' C15' -173.9 . . . . ?
C12' C13' C14' C15' 0.0 . . . . ?
C13' C14' C15' C10' 0.0 . . . . ?
C13' C14' C15' C16' -179.8 . . . . ?
C11' C10' C15' C14' 0.0 . . . . ?
C11' C10' C15' C16' 179.8 . . . . ?
C14' C15' C16' C17' 165.2 . . . . ?
C10' C15' C16' C17' -14.7 . . . . ?
C15' C16' C17' C18' -176.9 . . . . ?
C16' C17' C18' O6' 173.4 . . . . ?
C16' C17' C18' O5' -9.1 . . . . ?
O5' C18' O6' Zn1 2.57(12) . . . . ?
C17' C18' O6' Zn1 -179.98(12) . . . . ?
O5 Zn1 O6' C18' 5.3(4) . . . . ?
O3 Zn1 O6' C18' 148.62(13) 5_545 . . . ?
O2 Zn1 O6' C18' -115.08(15) . . . . ?
N1 Zn1 O6' C18' 9.5(3) . . . . ?
C22 C23 N1 C19 0.8(9) . . . . ?
C22 C23 N1 Zn1 174.6(5) . . . . ?
C20 C19 N1 C23 -0.2(9) . . . . ?
C20 C19 N1 Zn1 -174.0(5) . . . . ?
O5 Zn1 N1 C23 -130.2(5) . . . . ?
O3 Zn1 N1 C23 92.7(5) 5_545 . . . ?
O2 Zn1 N1 C23 -4.9(5) . . . . ?
O6' Zn1 N1 C23 -132.6(4) . . . . ?
O5 Zn1 N1 C19 43.4(5) . . . . ?
O3 Zn1 N1 C19 -93.8(4) 5_545 . . . ?
O2 Zn1 N1 C19 168.6(4) . . . . ?
O6' Zn1 N1 C19 40.9(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.626
_refine_diff_density_min         -0.425
_refine_diff_density_rms         0.096