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


data_global
_journal_name_full               Chem.Commun.
_journal_coden_cambridge         0182
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
_publ_contact_author_email       handong@fjirsm.ac.cn
_publ_author_name                'Maochun Hong'

data_1
_database_code_depnum_ccdc_archive 'CCDC 817980'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H28 N2 O8 Zn2'
_chemical_formula_weight         867.44

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'
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   Pm-3n

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

_cell_length_a                   27.7364(11)
_cell_length_b                   27.7364(11)
_cell_length_c                   27.7364(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     21337.8(15)
_cell_formula_units_Z            6
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    37135
_cell_measurement_theta_min      2.0772
_cell_measurement_theta_max      27.4797

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.405
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2652
_exptl_absorpt_coefficient_mu    0.353
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.5896
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?

_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  'Saturn70 (4x4 bin mode)'
_diffrn_measurement_method       dtprofit.ref
_diffrn_detector_area_resol_mean 28.5714
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            4301
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0193
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       -2
_diffrn_reflns_theta_min         2.08
_diffrn_reflns_theta_max         27.44
_reflns_number_total             4301
_reflns_number_gt                3498
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku, 2000)'
_computing_cell_refinement       'CrystalClear (Rigaku, 2000)'
_computing_data_reduction        'CrystalClear (Rigaku, 2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_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^)+(0.1900P)^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         4301
_refine_ls_number_parameters     82
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0719
_refine_ls_R_factor_gt           0.0688
_refine_ls_wR_factor_ref         0.2230
_refine_ls_wR_factor_gt          0.2125
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.036
_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 0.0000 0.198741(10) 0.5000 0.0409(2) Uani 1 4 d S . .
O1 O 0.05162(4) 0.21039(5) 0.44858(4) 0.0660(4) Uani 1 1 d . . .
N1 N 0.0000 0.12589(9) 0.5000 0.0575(6) Uani 1 4 d SD . .
C1 C 0.06663(6) 0.2500 0.43337(6) 0.0561(5) Uani 1 2 d S . .
C2 C 0.10427(6) 0.2500 0.39573(6) 0.0618(6) Uani 1 2 d S . .
C7 C 0.2500 0.21509(7) 0.28491(7) 0.0722(7) Uani 1 2 d S . .
H7 H 0.2500 0.1914 0.3086 0.087 Uiso 1 2 calc SR . .
C5 C 0.17615(7) 0.2500 0.32385(7) 0.0707(7) Uani 1 2 d S . .
C4 C 0.15727(7) 0.29204(8) 0.34154(8) 0.0840(6) Uani 1 1 d . . .
H4 H 0.1682 0.3212 0.3291 0.101 Uiso 1 1 calc R . .
C3 C 0.12257(7) 0.29279(8) 0.37718(7) 0.0738(5) Uani 1 1 d . . .
H3 H 0.1113 0.3221 0.3889 0.089 Uiso 1 1 calc R . .
C6 C 0.21414(7) 0.2500 0.28586(7) 0.0740(7) Uani 1 2 d S . .
C10 C 0.0000 0.02621(14) 0.5000 0.0776(10) Uani 1 4 d SD . .
C8 C 0.0408(2) 0.1020(3) 0.5000 0.239(4) Uani 0.80 2 d SPD . .
C9 C 0.0431(2) 0.0506(2) 0.5000 0.239(4) Uani 0.80 2 d SPD . .
C12 C 0.0000 0.0521(4) 0.4582(3) 0.159(9) Uani 0.20 2 d SPD . .
C11 C 0.0000 0.1010(4) 0.4584(3) 0.159(9) Uani 0.20 2 d SPD . .

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 0.0443(2) 0.0350(2) 0.0436(2) 0.000 0.000 0.000
O1 0.0712(8) 0.0612(7) 0.0654(7) 0.0034(5) 0.0130(6) -0.0011(5)
N1 0.0637(15) 0.0404(12) 0.0684(16) 0.000 0.000 0.000
C1 0.0586(8) 0.0509(12) 0.0586(8) 0.0021(6) 0.0039(10) 0.0021(6)
C2 0.0629(8) 0.0598(13) 0.0629(8) 0.0041(7) 0.0079(10) 0.0041(7)
C7 0.0739(16) 0.0713(10) 0.0713(10) 0.0112(12) 0.0128(11) 0.0128(11)
C5 0.0763(10) 0.0593(13) 0.0763(10) 0.0063(8) 0.0149(13) 0.0063(8)
C4 0.0930(14) 0.0700(12) 0.0889(14) 0.0081(10) 0.0236(13) -0.0011(10)
C3 0.0783(12) 0.0616(10) 0.0816(12) 0.0008(9) 0.0168(10) 0.0067(8)
C6 0.0754(11) 0.0711(16) 0.0754(11) 0.0132(11) 0.0165(13) 0.0132(11)
C10 0.095(3) 0.052(2) 0.086(3) 0.000 0.000 0.000
C8 0.196(7) 0.112(4) 0.409(15) 0.000 0.000 0.009(4)
C9 0.196(7) 0.112(4) 0.409(15) 0.000 0.000 0.009(4)
C12 0.28(3) 0.119(12) 0.079(9) 0.007(9) 0.000 0.000
C11 0.28(3) 0.119(12) 0.079(9) 0.007(9) 0.000 0.000

_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 N1 2.021(3) . ?
Zn1 O1 2.0465(12) 30 ?
Zn1 O1 2.0465(12) . ?
Zn1 O1 2.0465(12) 27_556 ?
Zn1 O1 2.0465(12) 9_556 ?
Zn1 Zn1 2.8435(5) 32_666 ?
O1 C1 1.2483(16) . ?
N1 C8 1.312(6) 9_556 ?
N1 C8 1.312(6) . ?
N1 C11 1.345(9) . ?
N1 C11 1.345(9) 9_556 ?
C1 O1 1.2483(16) 24 ?
C1 C2 1.477(3) . ?
C2 C3 1.390(2) 24 ?
C2 C3 1.390(2) . ?
C7 C6 1.3883(18) 11 ?
C7 C6 1.3883(18) . ?
C7 H7 0.9300 . ?
C5 C4 1.369(3) 24 ?
C5 C4 1.369(3) . ?
C5 C6 1.490(4) . ?
C4 C3 1.380(3) . ?
C4 H4 0.9300 . ?
C3 H3 0.9300 . ?
C6 C7 1.3883(18) 12 ?
C10 C12 1.363(9) 9_556 ?
C10 C12 1.363(9) . ?
C10 C9 1.375(7) . ?
C10 C9 1.375(7) 9_556 ?
C10 C10 1.454(8) 25_556 ?
C8 C9 1.426(8) . ?
C8 C11 1.618(7) . ?
C8 C11 1.618(7) 9_556 ?
C9 C12 1.666(7) . ?
C9 C12 1.666(7) 9_556 ?
C12 C11 1.357(11) . ?
C12 C9 1.666(7) 9_556 ?
C11 C8 1.618(7) 9_556 ?

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
N1 Zn1 O1 99.08(4) . 30 ?
N1 Zn1 O1 99.08(4) . . ?
O1 Zn1 O1 88.79(6) 30 . ?
N1 Zn1 O1 99.08(4) . 27_556 ?
O1 Zn1 O1 161.84(8) 30 27_556 ?
O1 Zn1 O1 88.36(6) . 27_556 ?
N1 Zn1 O1 99.08(4) . 9_556 ?
O1 Zn1 O1 88.36(6) 30 9_556 ?
O1 Zn1 O1 161.84(8) . 9_556 ?
O1 Zn1 O1 88.79(6) 27_556 9_556 ?
N1 Zn1 Zn1 180.0 . 32_666 ?
O1 Zn1 Zn1 80.92(4) 30 32_666 ?
O1 Zn1 Zn1 80.92(4) . 32_666 ?
O1 Zn1 Zn1 80.92(4) 27_556 32_666 ?
O1 Zn1 Zn1 80.92(4) 9_556 32_666 ?
C1 O1 Zn1 127.42(13) . . ?
C8 N1 C8 119.4(6) 9_556 . ?
C8 N1 C11 75.0(3) 9_556 . ?
C8 N1 C11 75.0(3) . . ?
C8 N1 C11 75.0(3) 9_556 9_556 ?
C8 N1 C11 75.0(3) . 9_556 ?
C11 N1 C11 118.3(9) . 9_556 ?
C8 N1 Zn1 120.3(3) 9_556 . ?
C8 N1 Zn1 120.3(3) . . ?
C11 N1 Zn1 120.9(4) . . ?
C11 N1 Zn1 120.9(4) 9_556 . ?
O1 C1 O1 123.3(2) . 24 ?
O1 C1 C2 118.34(11) . . ?
O1 C1 C2 118.34(11) 24 . ?
C3 C2 C3 117.3(2) 24 . ?
C3 C2 C1 121.34(11) 24 . ?
C3 C2 C1 121.34(11) . . ?
C6 C7 C6 122.7(3) 11 . ?
C6 C7 H7 118.7 11 . ?
C6 C7 H7 118.7 . . ?
C4 C5 C4 116.8(3) 24 . ?
C4 C5 C6 121.59(13) 24 . ?
C4 C5 C6 121.59(13) . . ?
C5 C4 C3 122.4(2) . . ?
C5 C4 H4 118.8 . . ?
C3 C4 H4 118.8 . . ?
C4 C3 C2 120.47(19) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C7 C6 C7 117.3(3) . 12 ?
C7 C6 C5 121.34(15) . . ?
C7 C6 C5 121.34(15) 12 . ?
C12 C10 C12 116.5(9) 9_556 . ?
C12 C10 C9 75.0(2) 9_556 . ?
C12 C10 C9 75.0(2) . . ?
C12 C10 C9 75.0(2) 9_556 9_556 ?
C12 C10 C9 75.0(2) . 9_556 ?
C9 C10 C9 120.9(6) . 9_556 ?
C12 C10 C10 121.7(4) 9_556 25_556 ?
C12 C10 C10 121.7(4) . 25_556 ?
C9 C10 C10 119.5(3) . 25_556 ?
C9 C10 C10 119.5(3) 9_556 25_556 ?
N1 C8 C9 122.9(6) . . ?
N1 C8 C11 53.4(3) . . ?
C9 C8 C11 90.8(5) . . ?
N1 C8 C11 53.4(3) . 9_556 ?
C9 C8 C11 90.8(5) . 9_556 ?
C11 C8 C11 91.1(5) . 9_556 ?
C10 C9 C8 117.0(5) . . ?
C10 C9 C12 52.2(3) . . ?
C8 C9 C12 86.8(5) . . ?
C10 C9 C12 52.2(3) . 9_556 ?
C8 C9 C12 86.8(5) . 9_556 ?
C12 C9 C12 88.2(5) . 9_556 ?
C11 C12 C10 121.6(7) . . ?
C11 C12 C9 91.2(5) . . ?
C10 C12 C9 52.8(3) . . ?
C11 C12 C9 91.2(5) . 9_556 ?
C10 C12 C9 52.8(3) . 9_556 ?
C9 C12 C9 91.8(5) . 9_556 ?
N1 C11 C12 121.1(7) . . ?
N1 C11 C8 51.6(3) . . ?
C12 C11 C8 91.1(6) . . ?
N1 C11 C8 51.6(3) . 9_556 ?
C12 C11 C8 91.1(6) . 9_556 ?
C8 C11 C8 88.9(5) . 9_556 ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        27.44
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         1.885
_refine_diff_density_min         -1.068
_refine_diff_density_rms         0.057