# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2012


data_global
_journal_name_full               'Dalton Trans.'
_journal_coden_cambridge         0222
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
_publ_contact_author_email       duancy@nju.edu.cn
_publ_contact_author_name        'Chun-ying Duan'
_publ_author_name                'Chun-ying Duan'

data_zhang1
_database_code_depnum_ccdc_archive 'CCDC 873524'
#TrackingRef '- ZN.txt'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H42 N3 O16 Zn2'
_chemical_formula_weight         1023.57

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   P-43n

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

_cell_length_a                   27.6571(16)
_cell_length_b                   27.6571(16)
_cell_length_c                   27.6571(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     21155(2)
_cell_formula_units_Z            6
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    929
_cell_measurement_theta_min      3.37
_cell_measurement_theta_max      17.94

_exptl_crystal_description       block
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.482
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3162
_exptl_absorpt_coefficient_mu    0.365
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      200(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_reflns_number            98676
_diffrn_reflns_av_R_equivalents  0.1049
_diffrn_reflns_av_sigmaI/netI    0.1287
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.08
_diffrn_reflns_theta_max         24.99
_reflns_number_total             6210
_reflns_number_gt                1722
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_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. SQUEEZE was used with the number
being 1
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
; calc
[0.00000+1.00000exp(3.00(sin\q/\l)^2^)]/
[\s^2^(Fo^2^)+0.0000+0.0000*P+(0.0000P)^2^+0.0000sin\q/\l]
where P = 0.33333Fo^2^ + 0.66667Fc^2^
;
_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   0.00
_refine_ls_number_reflns         6210
_refine_ls_number_parameters     185
_refine_ls_number_restraints     159
_refine_ls_R_factor_all          0.1616
_refine_ls_R_factor_gt           0.0617
_refine_ls_wR_factor_ref         0.1157
_refine_ls_wR_factor_gt          0.0981
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.003
_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 0.69817(2) 0.5000 0.11393(19) Uani 1 2 d S . .
N1 N 0.0000 0.62740(15) 0.5000 0.1284(14) Uani 1 2 d SDU . .
O1 O 0.05260(13) 0.79009(15) 0.55225(13) 0.1401(15) Uani 1 1 d . . .
O2 O 0.04982(19) 0.70795(11) 0.54853(19) 0.1606(19) Uani 1 1 d . . .
C1 C 0.0652(2) 0.74209(19) 0.5643(2) 0.1137(16) Uani 1 1 d D A .
C2 C 0.10373(8) 0.74582(17) 0.60859(10) 0.1377(17) Uani 1 1 d GD . .
C3 C 0.12444(13) 0.70439(16) 0.62809(14) 0.165(3) Uani 1 1 d GD A .
H3A H 0.1145 0.6741 0.6175 0.197 Uiso 1 1 calc R . .
C4 C 0.15994(16) 0.70829(19) 0.66345(17) 0.192(3) Uani 1 1 d G A .
H4A H 0.1738 0.6806 0.6765 0.230 Uiso 1 1 calc R . .
C5 C 0.17474(18) 0.7536(2) 0.67931(18) 0.162(2) Uani 1 1 d G A .
C6 C 0.15404(17) 0.79506(18) 0.65980(16) 0.149(3) Uani 1 1 d G A .
H6A H 0.1639 0.8254 0.6704 0.178 Uiso 1 1 calc R . .
C7 C 0.11853(13) 0.79116(16) 0.62445(12) 0.138(2) Uani 1 1 d GDU A .
H7A H 0.1047 0.8189 0.6114 0.165 Uiso 1 1 calc R . .
C8 C 0.21875(19) 0.7469(3) 0.7120(2) 0.1315(15) Uani 1 1 d DU . .
C9 C 0.2154(2) 0.7141(3) 0.7485(3) 0.1410(16) Uani 1 1 d D A .
H9A H 0.1887 0.6939 0.7514 0.169 Uiso 1 1 calc R . .
C13 C 0.0000 0.52672(15) 0.5000 0.157(2) Uani 1 2 d SDU . .
C11 C 0.0367(2) 0.6042(2) 0.52017(16) 0.134(3) Uani 0.547(4) 1 d PDU A 1
H11A H 0.0621 0.6216 0.5337 0.160 Uiso 0.547(4) 1 calc PR A 1
C12 C 0.0377(2) 0.5528(3) 0.5214(2) 0.143(3) Uani 0.547(4) 1 d PDU A 1
N2 N 0.0756(5) 0.5233(7) 0.5416(4) 0.186(8) Uiso 0.1368(11) 1 d PDU A 1
H2A H 0.0737 0.4923 0.5399 0.224 Uiso 0.1368(11) 1 calc PR A 1
H2B H 0.1001 0.5367 0.5554 0.224 Uiso 0.1368(11) 1 calc PR A 1
C11' C -0.01008(12) 0.6024(3) 0.5407(3) 0.140(3) Uani 0.453(4) 1 d PDU A 2
H11B H -0.0168 0.6199 0.5686 0.168 Uiso 0.453(4) 1 calc PR A 2
C12' C -0.0111(4) 0.5511(3) 0.5437(3) 0.145(3) Uani 0.453(4) 1 d PDU A 2
N2' N -0.0230(3) 0.5362(10) 0.5925(5) 0.155(8) Uani 0.1132(11) 1 d PDU A 2
H2'A H -0.0243 0.5060 0.5997 0.186 Uiso 0.1132(11) 1 calc PR A 2
H2'B H -0.0286 0.5576 0.6144 0.186 Uiso 0.1132(11) 1 calc PR A 2
O1W O -0.1061(8) 0.6448(8) 0.9898(14) 0.315(12) Uiso 0.25 1 d P . .
O2W O 0.0777(9) 0.5766(9) 0.8613(8) 0.286(10) Uiso 0.25 1 d P . .
O7W O 0.2062(8) 0.8259(8) 1.1498(8) 0.268(11) Uiso 0.25 1 d P . .
O8W O 0.3054(11) 0.7165(11) 1.0411(11) 0.331(13) Uiso 0.25 1 d P B 1
O3W O 0.2592(10) 0.7180(9) 1.0351(8) 0.267(10) Uiso 0.25 1 d P C 2
O6W O 0.2911(7) 0.6810(6) 1.003(2) 0.259(7) Uiso 0.25 1 d P D 3
O5W O 0.2286(7) 0.6876(8) 1.005(2) 0.302(10) Uiso 0.25 1 d P E 4
O4W O 0.2648(9) 0.7452(9) 1.0717(9) 0.286(10) Uiso 0.25 1 d P F 4

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 0.1141(4) 0.1092(4) 0.1185(5) 0.000 -0.0073(13) 0.000
N1 0.098(3) 0.149(3) 0.138(3) 0.000 -0.027(6) 0.000
O1 0.101(2) 0.212(4) 0.107(2) 0.024(3) -0.032(2) -0.004(3)
O2 0.201(4) 0.0506(18) 0.230(4) 0.019(3) 0.030(4) 0.013(3)
C1 0.126(4) 0.084(3) 0.131(4) 0.062(3) 0.007(2) 0.053(3)
C2 0.062(2) 0.156(3) 0.195(5) -0.066(4) -0.013(2) -0.065(3)
C3 0.144(5) 0.095(3) 0.254(7) 0.056(5) 0.024(5) 0.032(4)
C4 0.179(6) 0.266(7) 0.131(4) 0.092(5) -0.031(4) 0.071(6)
C5 0.193(5) 0.105(3) 0.188(6) -0.043(4) 0.024(3) -0.095(4)
C6 0.240(7) 0.071(3) 0.135(5) 0.040(3) -0.091(4) -0.036(4)
C7 0.112(4) 0.168(5) 0.134(4) 0.015(4) -0.052(3) 0.013(4)
C8 0.125(3) 0.157(3) 0.112(4) -0.001(3) -0.050(2) -0.026(4)
C9 0.120(4) 0.190(6) 0.113(3) 0.060(4) -0.025(4) -0.014(3)
C13 0.167(4) 0.085(3) 0.219(5) 0.000 -0.022(7) 0.000
C11 0.108(5) 0.094(4) 0.199(7) 0.005(5) -0.031(5) -0.012(4)
C12 0.116(5) 0.106(4) 0.208(6) 0.000(5) -0.044(5) -0.005(4)
C11' 0.135(6) 0.095(5) 0.191(6) 0.008(5) -0.024(6) 0.007(6)
C12' 0.150(7) 0.103(5) 0.181(6) -0.001(5) -0.007(6) 0.009(6)
N2' 0.147(15) 0.102(13) 0.218(15) 0.019(14) -0.020(14) -0.017(13)

_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 O2 1.942(5) . ?
Zn1 O2 1.942(5) 3_556 ?
Zn1 N1 1.957(4) . ?
Zn1 O1 2.076(3) 22_465 ?
Zn1 O1 2.076(3) 24_565 ?
Zn1 Zn1 2.8672(12) 22_465 ?
N1 C11 1.326(6) 3_556 ?
N1 C11 1.326(6) . ?
N1 C11' 1.350(8) 3_556 ?
N1 C11' 1.350(8) . ?
O1 C1 1.412(6) . ?
O1 Zn1 2.076(3) 22_465 ?
O2 C1 1.124(6) . ?
C1 C2 1.626(5) . ?
C2 C3 1.3900 . ?
C2 C7 1.3900 . ?
C3 C4 1.3900 . ?
C4 C5 1.3900 . ?
C5 C6 1.3900 . ?
C5 C8 1.528(4) . ?
C6 C7 1.3900 . ?
C8 C9 1.360(8) . ?
C8 C9 1.382(7) 7_665 ?
C9 C8 1.382(7) 10_656 ?
C13 C12 1.400(7) . ?
C13 C12 1.400(7) 3_556 ?
C13 C12' 1.418(8) . ?
C13 C12' 1.418(8) 3_556 ?
C13 C13 1.478(9) 2_565 ?
C11 C12 1.420(9) . ?
C12 N2 1.441(9) . ?
C11' C12' 1.421(10) . ?
C12' N2' 1.449(9) . ?

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
O2 Zn1 O2 163.99(18) . 3_556 ?
O2 Zn1 N1 98.00(9) . . ?
O2 Zn1 N1 98.00(9) 3_556 . ?
O2 Zn1 O1 88.20(14) . 22_465 ?
O2 Zn1 O1 89.31(14) 3_556 22_465 ?
N1 Zn1 O1 99.00(11) . 22_465 ?
O2 Zn1 O1 89.31(14) . 24_565 ?
O2 Zn1 O1 88.20(14) 3_556 24_565 ?
N1 Zn1 O1 99.00(11) . 24_565 ?
O1 Zn1 O1 162.0(2) 22_465 24_565 ?
O2 Zn1 Zn1 82.00(9) . 22_465 ?
O2 Zn1 Zn1 82.00(9) 3_556 22_465 ?
N1 Zn1 Zn1 180.0 . 22_465 ?
O1 Zn1 Zn1 81.00(11) 22_465 22_465 ?
O1 Zn1 Zn1 81.00(11) 24_565 22_465 ?
C11 N1 C11 122.0(6) 3_556 . ?
C11 N1 C11' 63.8(3) 3_556 3_556 ?
C11 N1 C11' 86.8(4) . 3_556 ?
C11 N1 C11' 86.8(4) 3_556 . ?
C11 N1 C11' 63.8(3) . . ?
C11' N1 C11' 118.4(8) 3_556 . ?
C11 N1 Zn1 119.0(3) 3_556 . ?
C11 N1 Zn1 119.0(3) . . ?
C11' N1 Zn1 120.8(4) 3_556 . ?
C11' N1 Zn1 120.8(4) . . ?
C1 O1 Zn1 119.0(3) . 22_465 ?
C1 O2 Zn1 130.8(4) . . ?
O2 C1 O1 127.2(4) . . ?
O2 C1 C2 126.4(4) . . ?
O1 C1 C2 106.3(4) . . ?
C3 C2 C7 120.0 . . ?
C3 C2 C1 120.6(3) . . ?
C7 C2 C1 119.2(3) . . ?
C2 C3 C4 120.0 . . ?
C3 C4 C5 120.0 . . ?
C6 C5 C4 120.0 . . ?
C6 C5 C8 131.2(5) . . ?
C4 C5 C8 108.1(5) . . ?
C5 C6 C7 120.0 . . ?
C6 C7 C2 120.0 . . ?
C9 C8 C9 121.0(5) . 7_665 ?
C9 C8 C5 117.9(6) . . ?
C9 C8 C5 117.0(7) 7_665 . ?
C8 C9 C8 117.6(5) . 10_656 ?
C12 C13 C12 117.9(7) . 3_556 ?
C12 C13 C12' 63.7(5) . . ?
C12 C13 C12' 87.3(5) 3_556 . ?
C12 C13 C12' 87.3(5) . 3_556 ?
C12 C13 C12' 63.7(5) 3_556 3_556 ?
C12' C13 C12' 123.2(8) . 3_556 ?
C12 C13 C13 121.1(3) . 2_565 ?
C12 C13 C13 121.1(3) 3_556 2_565 ?
C12' C13 C13 118.4(4) . 2_565 ?
C12' C13 C13 118.4(4) 3_556 2_565 ?
N1 C11 C12 120.6(6) . . ?
C13 C12 C11 119.4(6) . . ?
C13 C12 N2 114.4(10) . . ?
C11 C12 N2 126.1(10) . . ?
N1 C11' C12' 124.3(8) . . ?
C13 C12' C11' 114.9(7) . . ?
C13 C12' N2' 135.1(13) . . ?
C11' C12' N2' 110.0(13) . . ?

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.002 -0.010 -0.004 12059 731 ' '

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        24.99
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.447
_refine_diff_density_min         -0.164
_refine_diff_density_rms         0.031