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


data_global
_journal_name_full               'Chemical Science'
_journal_coden_cambridge         1475
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
_publ_contact_author_name        'Jie-Peng ZHANG'
_publ_contact_author_email       zhangjp7@mail.sysu.edu.cn
loop_
_publ_author_name
'Xiao-Lin Qi'
'Rui-Biao Lin'
'Qing Chen'
'Jian-Bin Lin'
'Jie-Peng Zhang'
'Xiao-Ming Chen'

data_znm
_database_code_depnum_ccdc_archive 'CCDC 826298'
#TrackingRef 'web_deposit_cif_file_0_Jie-PengZHANG_1305709023.znm.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C156 H84 N48 O68 Zn7'
_chemical_formula_weight         4176.30

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           cubic
_symmetry_space_group_name_H-M   I-43d

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z, x+1/2'
'y+1/4, x+1/4, z+1/4'
'-y+1/4, -x+3/4, z+3/4'
'y+3/4, -x+1/4, -z+3/4'
'-y+3/4, x+3/4, -z+1/4'
'x+1/4, z+1/4, y+1/4'
'-x+3/4, z+3/4, -y+1/4'
'-x+1/4, -z+3/4, y+3/4'
'x+3/4, -z+1/4, -y+3/4'
'z+1/4, y+1/4, x+1/4'
'z+3/4, -y+1/4, -x+3/4'
'-z+3/4, y+3/4, -x+1/4'
'-z+1/4, -y+3/4, x+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-x+1/2, y+1, -z+1'
'x+1, -y+1, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'z+1, -x+1, -y+1/2'
'-z+1, -x+1/2, y+1'
'-z+1/2, x+1, -y+1'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, z+1, -x+1'
'y+1, -z+1, -x+1/2'
'-y+1, -z+1/2, x+1'
'y+3/4, x+3/4, z+3/4'
'-y+3/4, -x+5/4, z+5/4'
'y+5/4, -x+3/4, -z+5/4'
'-y+5/4, x+5/4, -z+3/4'
'x+3/4, z+3/4, y+3/4'
'-x+5/4, z+5/4, -y+3/4'
'-x+3/4, -z+5/4, y+5/4'
'x+5/4, -z+3/4, -y+5/4'
'z+3/4, y+3/4, x+3/4'
'z+5/4, -y+3/4, -x+5/4'
'-z+5/4, y+5/4, -x+3/4'
'-z+3/4, -y+5/4, x+5/4'

_cell_length_a                   27.1704(19)
_cell_length_b                   27.1704(19)
_cell_length_c                   27.1704(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     20058(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             8440
_exptl_absorpt_coefficient_mu    0.918
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8377
_exptl_absorpt_correction_T_max  0.8377
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      113(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
_diffrn_measurement_method       '/w scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            33876
_diffrn_reflns_av_R_equivalents  0.1076
_diffrn_reflns_av_sigmaI/netI    0.0684
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         1.84
_diffrn_reflns_theta_max         25.98
_reflns_number_total             3287
_reflns_number_gt                2184
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0659P)^2^+25.4796P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(3)
_refine_ls_number_reflns         3287
_refine_ls_number_parameters     234
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0980
_refine_ls_R_factor_gt           0.0615
_refine_ls_wR_factor_ref         0.1596
_refine_ls_wR_factor_gt          0.1370
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_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 0.36293(3) 0.36293(3) 0.36293(3) 0.0683(4) Uani 1 3 d S . .
Zn2 Zn 0.5000 0.2500 0.1250 0.0787(5) Uani 1 4 d S . .
N1 N 0.38942(18) 0.31017(17) 0.30901(18) 0.0654(12) Uani 1 1 d . . .
N2 N 0.42554(18) 0.39897(17) 0.33219(19) 0.0670(12) Uani 1 1 d . . .
N3 N 0.5012(2) 0.31100(19) 0.16471(17) 0.0753(13) Uani 1 1 d . . .
N4 N 0.53460(19) 0.3848(2) 0.1882(2) 0.0772(14) Uani 1 1 d . . .
C1 C 0.3708(2) 0.2663(2) 0.2987(2) 0.0759(17) Uani 1 1 d . . .
H1A H 0.3470 0.2527 0.3203 0.091 Uiso 1 1 calc R . .
C2 C 0.3846(2) 0.2394(2) 0.2575(3) 0.0807(18) Uani 1 1 d . . .
H2A H 0.3698 0.2084 0.2511 0.097 Uiso 1 1 calc R . .
C3 C 0.4189(2) 0.2572(3) 0.2266(2) 0.0805(18) Uani 1 1 d . . .
H3A H 0.4280 0.2390 0.1982 0.097 Uiso 1 1 calc R . .
C4 C 0.44160(19) 0.3034(2) 0.2363(2) 0.0608(14) Uani 1 1 d . . .
C5 C 0.4242(2) 0.3289(2) 0.2796(2) 0.0623(14) Uani 1 1 d . . .
C6 C 0.4446(2) 0.4426(2) 0.3455(2) 0.0756(17) Uani 1 1 d . . .
H6A H 0.4305 0.4593 0.3728 0.091 Uiso 1 1 calc R . .
C7 C 0.4841(3) 0.4649(2) 0.3213(3) 0.086(2) Uani 1 1 d . . .
H7A H 0.4974 0.4949 0.3331 0.103 Uiso 1 1 calc R . .
C8 C 0.5035(2) 0.4424(2) 0.2797(2) 0.0686(15) Uani 1 1 d . . .
H8A H 0.5299 0.4570 0.2620 0.082 Uiso 1 1 calc R . .
C9 C 0.48301(19) 0.3971(2) 0.2645(2) 0.0603(14) Uani 1 1 d . . .
C10 C 0.44489(19) 0.37603(19) 0.2920(2) 0.0589(13) Uani 1 1 d . . .
C11 C 0.5338(3) 0.3482(3) 0.1558(3) 0.084(2) Uani 1 1 d . . .
H11A H 0.5549 0.3478 0.1279 0.101 Uiso 1 1 calc R . .
C12 C 0.4995(2) 0.3708(2) 0.2218(2) 0.0636(14) Uani 1 1 d . . .
C13 C 0.4783(2) 0.3268(2) 0.2080(2) 0.0688(15) Uani 1 1 d . . .
O1 O 0.5936(6) 0.4551(6) 0.1468(6) 0.188(5) Uiso 0.60 1 d P A 1
O2 O 0.6245(10) 0.4311(10) 0.2096(8) 0.182(8) Uiso 0.40 1 d P B 2
O3 O 0.6250 0.5000 0.2500 0.169(9) Uiso 0.60 4 d SP C 3
O4 O 0.4281(15) 0.5786(14) 0.3884(16) 0.194(14) Uiso 0.30 1 d P D 4
O5 O 0.4358(6) 0.5382(6) 0.4246(6) 0.152(5) Uiso 0.50 1 d P E 5
O6 O 0.460(4) 0.490(3) 0.467(5) 0.18(3) Uiso 0.10 1 d P F 6
O7 O 0.3666(8) 0.5694(7) 0.3706(8) 0.164(6) Uiso 0.45 1 d P G 7
O8 O 0.3863(10) 0.5711(11) 0.3301(10) 0.170(8) Uiso 0.40 1 d P H 8
O9 O 0.356(2) 0.551(2) 0.324(3) 0.20(2) Uiso 0.20 1 d P I 9
O11 O 0.3658(14) 0.6008(13) 0.3364(12) 0.169(11) Uiso 0.30 1 d P J 11
O13 O 0.4954(15) 0.5171(14) 0.4445(13) 0.201(13) Uiso 0.30 1 d P K 13
O14 O 0.4689(16) 0.5642(15) 0.4077(15) 0.155(13) Uiso 0.20 1 d P L 14
O15 O 0.366(2) 0.5000 0.2500 0.18(2) Uiso 0.20 2 d SP M 15
O16 O 0.3606(8) 0.5349(8) 0.2889(8) 0.147(7) Uiso 0.37 1 d P N 16
O17 O 0.333(2) 0.625(2) 0.359(2) 0.158(18) Uiso 0.15 1 d P O 17
O18 O 0.5323(7) 0.5294(7) 0.4263(7) 0.157(6) Uiso 0.45 1 d P P 18
O20 O 0.4030(19) 0.5800(17) 0.4054(19) 0.160(16) Uiso 0.20 1 d P Q 20
O21 O 0.407(2) 0.558(2) 0.4618(19) 0.152(16) Uiso 0.15 1 d P R 21
O22 O 0.646(2) 0.385(2) 0.214(2) 0.163(17) Uiso 0.15 1 d P S 22
O23 O 0.6049(18) 0.4692(19) 0.2077(17) 0.177(16) Uiso 0.20 1 d P T 23

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 0.0683(4) 0.0683(4) 0.0683(4) 0.0009(3) 0.0009(3) 0.0009(3)
Zn2 0.0893(7) 0.0893(7) 0.0574(9) 0.000 0.000 0.000
N1 0.063(3) 0.055(3) 0.078(3) -0.001(2) 0.003(2) -0.005(2)
N2 0.072(3) 0.051(3) 0.078(3) 0.002(2) -0.009(2) -0.005(2)
N3 0.081(3) 0.084(3) 0.061(3) 0.004(3) 0.005(3) -0.002(3)
N4 0.071(3) 0.079(3) 0.082(3) 0.006(3) 0.013(3) -0.011(3)
C1 0.070(4) 0.064(4) 0.094(5) -0.003(3) 0.017(3) -0.016(3)
C2 0.084(4) 0.069(4) 0.089(4) -0.009(3) 0.016(4) -0.030(3)
C3 0.091(4) 0.079(4) 0.071(4) -0.018(3) 0.005(3) -0.010(4)
C4 0.061(3) 0.061(3) 0.060(3) -0.004(3) -0.002(3) -0.006(3)
C5 0.053(3) 0.062(3) 0.072(4) 0.006(3) -0.009(3) -0.004(3)
C6 0.083(4) 0.060(4) 0.084(5) -0.006(3) -0.009(3) -0.002(3)
C7 0.092(5) 0.067(4) 0.099(5) 0.001(4) -0.018(4) -0.023(4)
C8 0.062(3) 0.056(3) 0.088(4) 0.011(3) -0.004(3) -0.009(3)
C9 0.059(3) 0.058(3) 0.064(4) 0.010(3) -0.015(2) -0.007(2)
C10 0.063(3) 0.052(3) 0.062(3) 0.001(3) -0.002(3) -0.004(3)
C11 0.093(5) 0.087(5) 0.073(4) 0.013(4) 0.022(4) -0.017(4)
C12 0.058(3) 0.064(4) 0.069(3) 0.014(3) -0.009(3) -0.011(3)
C13 0.068(4) 0.077(4) 0.061(3) -0.003(3) -0.006(3) 0.000(3)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N2 2.133(5) 5 ?
Zn1 N2 2.133(5) . ?
Zn1 N2 2.133(5) 9 ?
Zn1 N1 2.172(5) 5 ?
Zn1 N1 2.172(5) . ?
Zn1 N1 2.172(5) 9 ?
Zn2 N3 1.978(5) 16_545 ?
Zn2 N3 1.978(5) . ?
Zn2 N3 1.978(5) 39_454 ?
Zn2 N3 1.978(5) 26_554 ?
N1 C1 1.324(7) . ?
N1 C5 1.339(7) . ?
N2 C6 1.344(8) . ?
N2 C10 1.363(7) . ?
N3 C11 1.364(8) . ?
N3 C13 1.398(8) . ?
N4 C11 1.328(8) . ?
N4 C12 1.373(7) . ?
C1 C2 1.388(9) . ?
C1 H1A 0.9500 . ?
C2 C3 1.344(9) . ?
C2 H2A 0.9500 . ?
C3 C4 1.421(9) . ?
C3 H3A 0.9500 . ?
C4 C13 1.411(8) . ?
C4 C5 1.447(8) . ?
C5 C10 1.437(8) . ?
C6 C7 1.395(10) . ?
C6 H6A 0.9500 . ?
C7 C8 1.389(10) . ?
C7 H7A 0.9500 . ?
C8 C9 1.411(8) . ?
C8 H8A 0.9500 . ?
C9 C10 1.400(7) . ?
C9 C12 1.436(8) . ?
C11 H11A 0.9500 . ?
C12 C13 1.379(8) . ?
O6 O6 1.05(13) 9 ?
O6 O6 1.05(13) 5 ?

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 Zn1 N2 97.22(18) 5 . ?
N2 Zn1 N2 97.22(18) 5 9 ?
N2 Zn1 N2 97.22(18) . 9 ?
N2 Zn1 N1 76.98(18) 5 5 ?
N2 Zn1 N1 97.31(17) . 5 ?
N2 Zn1 N1 164.92(18) 9 5 ?
N2 Zn1 N1 164.92(18) 5 . ?
N2 Zn1 N1 76.98(18) . . ?
N2 Zn1 N1 97.31(17) 9 . ?
N1 Zn1 N1 89.84(19) 5 . ?
N2 Zn1 N1 97.31(17) 5 9 ?
N2 Zn1 N1 164.92(18) . 9 ?
N2 Zn1 N1 76.98(18) 9 9 ?
N1 Zn1 N1 89.84(19) 5 9 ?
N1 Zn1 N1 89.84(19) . 9 ?
N3 Zn2 N3 107.31(13) 16_545 . ?
N3 Zn2 N3 113.9(3) 16_545 39_454 ?
N3 Zn2 N3 107.31(13) . 39_454 ?
N3 Zn2 N3 107.31(13) 16_545 26_554 ?
N3 Zn2 N3 113.9(3) . 26_554 ?
N3 Zn2 N3 107.31(13) 39_454 26_554 ?
C1 N1 C5 119.1(5) . . ?
C1 N1 Zn1 127.6(4) . . ?
C5 N1 Zn1 112.6(4) . . ?
C6 N2 C10 118.0(5) . . ?
C6 N2 Zn1 127.4(4) . . ?
C10 N2 Zn1 114.3(3) . . ?
C11 N3 C13 102.2(5) . . ?
C11 N3 Zn2 122.3(4) . . ?
C13 N3 Zn2 135.1(4) . . ?
C11 N4 C12 102.8(5) . . ?
N1 C1 C2 122.8(6) . . ?
N1 C1 H1A 118.6 . . ?
C2 C1 H1A 118.6 . . ?
C3 C2 C1 120.0(6) . . ?
C3 C2 H2A 120.0 . . ?
C1 C2 H2A 120.0 . . ?
C2 C3 C4 120.2(6) . . ?
C2 C3 H3A 119.9 . . ?
C4 C3 H3A 119.9 . . ?
C13 C4 C3 127.1(5) . . ?
C13 C4 C5 117.2(5) . . ?
C3 C4 C5 115.7(5) . . ?
N1 C5 C10 118.4(5) . . ?
N1 C5 C4 122.2(5) . . ?
C10 C5 C4 119.4(5) . . ?
N2 C6 C7 123.5(6) . . ?
N2 C6 H6A 118.3 . . ?
C7 C6 H6A 118.3 . . ?
C8 C7 C6 119.0(6) . . ?
C8 C7 H7A 120.5 . . ?
C6 C7 H7A 120.5 . . ?
C7 C8 C9 118.1(6) . . ?
C7 C8 H8A 121.0 . . ?
C9 C8 H8A 121.0 . . ?
C10 C9 C8 119.5(5) . . ?
C10 C9 C12 117.3(5) . . ?
C8 C9 C12 123.2(5) . . ?
N2 C10 C9 121.7(5) . . ?
N2 C10 C5 116.4(5) . . ?
C9 C10 C5 121.9(5) . . ?
N4 C11 N3 116.6(5) . . ?
N4 C11 H11A 121.7 . . ?
N3 C11 H11A 121.7 . . ?
N4 C12 C13 110.5(5) . . ?
N4 C12 C9 128.0(5) . . ?
C13 C12 C9 121.4(5) . . ?
C12 C13 N3 107.9(5) . . ?
C12 C13 C4 122.6(6) . . ?
N3 C13 C4 129.4(6) . . ?
O6 O6 O6 60.00(5) 9 5 ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.98
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.350
_refine_diff_density_min         -0.270
_refine_diff_density_rms         0.066