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

data_1
_database_code_depnum_ccdc_archive 'CCDC 826186'
#TrackingRef '- 826186.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H30 N4 O11 Zn2'
_chemical_formula_weight         897.44

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'
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                   9.4392(7)
_cell_length_b                   10.0591(7)
_cell_length_c                   11.4120(9)
_cell_angle_alpha                100.489(6)
_cell_angle_beta                 106.830(6)
_cell_angle_gamma                103.425(6)
_cell_volume                     971.98(13)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             458
_exptl_absorpt_coefficient_mu    1.302
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.7119
_exptl_absorpt_correction_T_max  0.7807
_exptl_absorpt_process_details   SADABS

_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_reflns_number            8004
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_av_sigmaI/netI    0.0653
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.94
_diffrn_reflns_theta_max         25.00
_reflns_number_total             3411
_reflns_number_gt                2613
_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.
;

_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^)+(0.1000P)^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    'riding mode'
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3411
_refine_ls_number_parameters     264
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0792
_refine_ls_R_factor_gt           0.0576
_refine_ls_wR_factor_ref         0.1568
_refine_ls_wR_factor_gt          0.1439
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.026
_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
Zn1 Zn 0.65579(6) 0.89239(5) 0.55375(4) 0.0190(2) Uani 1 1 d . . .
O1 O 0.4168(4) 0.8385(3) 0.4970(3) 0.0248(8) Uani 1 1 d . . .
O2 O 0.2172(4) 0.8992(3) 0.3870(3) 0.0238(8) Uani 1 1 d . . .
O3 O 0.3522(4) 0.3249(3) 0.4683(3) 0.0279(8) Uani 1 1 d . . .
O4 O 0.1193(4) 0.1721(3) 0.3910(3) 0.0331(9) Uani 1 1 d . . .
N1 N 0.6540(4) 0.8878(4) 0.3649(3) 0.0190(8) Uani 1 1 d . . .
N2 N 0.6542(4) 0.9056(4) -0.2564(3) 0.0214(9) Uani 1 1 d . . .
C1 C 0.1767(6) 0.6594(5) 0.3949(5) 0.0314(12) Uani 1 1 d . . .
C2 C 0.2380(6) 0.5534(5) 0.4262(5) 0.0277(11) Uani 1 1 d . B .
H2A H 0.3406 0.5762 0.4796 0.033 Uiso 1 1 calc R A 1
C7 C 0.2778(5) 0.8101(5) 0.4291(4) 0.0211(10) Uani 1 1 d . . .
C8 C 0.2071(6) 0.2956(5) 0.4197(4) 0.0263(11) Uani 1 1 d D . .
C12 C 0.5279(5) 0.8234(5) 0.2609(4) 0.0266(11) Uani 1 1 d . . .
H12A H 0.4379 0.7735 0.2709 0.032 Uiso 1 1 calc R . .
C13 C 0.5238(6) 0.8267(5) 0.1405(4) 0.0273(11) Uani 1 1 d . . .
H13A H 0.4319 0.7814 0.0721 0.033 Uiso 1 1 calc R . .
C14 C 0.6563(5) 0.8974(5) 0.1194(4) 0.0194(10) Uani 1 1 d . . .
C15 C 0.7895(5) 0.9630(6) 0.2288(4) 0.0300(12) Uani 1 1 d . . .
H15A H 0.8822 1.0109 0.2215 0.036 Uiso 1 1 calc R . .
C16 C 0.7829(5) 0.9565(5) 0.3463(4) 0.0291(12) Uani 1 1 d . . .
H16A H 0.8724 1.0020 0.4170 0.035 Uiso 1 1 calc R . .
C17 C 0.6570(5) 0.9035(5) -0.0082(4) 0.0217(10) Uani 1 1 d . . .
C18 C 0.5354(6) 0.8186(6) -0.1157(5) 0.0358(13) Uani 1 1 d . . .
H18A H 0.4506 0.7575 -0.1072 0.043 Uiso 1 1 calc R . .
C19 C 0.5368(6) 0.8223(6) -0.2360(4) 0.0334(13) Uani 1 1 d . . .
H19A H 0.4518 0.7638 -0.3059 0.040 Uiso 1 1 calc R . .
C20 C 0.7743(6) 0.9922(6) -0.1521(4) 0.0324(13) Uani 1 1 d . . .
H20A H 0.8568 1.0531 -0.1634 0.039 Uiso 1 1 calc R . .
C21 C 0.7788(6) 0.9938(6) -0.0302(4) 0.0331(12) Uani 1 1 d . . .
H21A H 0.8634 1.0552 0.0384 0.040 Uiso 1 1 calc R . .
O5 O -0.2278(8) 0.4424(8) 0.2033(7) 0.0368(17) Uiso 0.50 1 d P B 1
C5 C -0.0721(11) 0.4847(11) 0.2711(9) 0.027(2) Uiso 0.50 1 d P B 1
C3 C 0.1448(13) 0.4104(11) 0.3771(11) 0.020(3) Uiso 0.50 1 d PD B 1
C4 C -0.0111(12) 0.3796(11) 0.3077(10) 0.025(2) Uiso 0.50 1 d P B 1
H4A H -0.0761 0.2871 0.2852 0.031 Uiso 0.50 1 calc PR B 1
C6 C 0.0254(11) 0.6234(10) 0.3066(9) 0.020(2) Uiso 0.50 1 d P B 1
H6A H -0.0093 0.6919 0.2721 0.024 Uiso 0.50 1 calc PR B 1
C9 C -0.2998(15) 0.5475(14) 0.1534(13) 0.039(3) Uiso 0.50 1 d PD B 1
H9A H -0.4121 0.5126 0.1259 0.046 Uiso 0.50 1 calc PR B 1
H9B H -0.2634 0.6375 0.2174 0.046 Uiso 0.50 1 calc PR B 1
C10 C -0.245(2) 0.563(2) 0.0382(15) 0.058(5) Uiso 0.50 1 d PD B 1
C11 C -0.200(2) 0.571(2) -0.0487(15) 0.087(5) Uiso 0.50 1 d PD B 1
H11 H -0.1649 0.5773 -0.1164 0.105 Uiso 0.50 1 calc PR B 1
O1W O -0.5445(13) 0.4813(11) 0.2847(8) 0.073(3) Uani 0.50 1 d P C 1
O5' O -0.2436(8) 0.4577(8) 0.2897(6) 0.0347(17) Uiso 0.50 1 d P B 2
C9' C -0.3192(14) 0.5537(13) 0.2431(11) 0.041(3) Uiso 0.50 1 d PD B 2
H9'A H -0.2727 0.6481 0.3011 0.050 Uiso 0.50 1 calc PR B 2
H9'B H -0.4288 0.5224 0.2314 0.050 Uiso 0.50 1 calc PR B 2
C3' C 0.1394(13) 0.4185(11) 0.4106(11) 0.021(3) Uiso 0.50 1 d PD B 2
C4' C -0.0215(11) 0.3899(11) 0.3598(9) 0.022(2) Uiso 0.50 1 d P B 2
H4'A H -0.0862 0.2985 0.3438 0.026 Uiso 0.50 1 calc PR B 2
C5' C -0.0848(11) 0.4956(10) 0.3335(9) 0.021(2) Uiso 0.50 1 d P B 2
C6' C 0.0108(11) 0.6346(11) 0.3568(10) 0.021(2) Uiso 0.50 1 d P B 2
H6'A H -0.0316 0.7085 0.3479 0.026 Uiso 0.50 1 calc PR B 2
C10' C -0.2949(14) 0.5523(14) 0.1123(11) 0.033(3) Uiso 0.50 1 d PD B 2
C11' C -0.290(3) 0.562(3) 0.0168(18) 0.086(8) Uiso 0.50 1 d PD B 2
H11' H -0.2853 0.5705 -0.0620 0.103 Uiso 0.50 1 calc PR 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 0.0200(3) 0.0134(3) 0.0212(3) 0.0060(2) 0.0043(2) 0.0034(2)
O1 0.0180(17) 0.0206(18) 0.0316(17) 0.0071(14) 0.0052(14) 0.0022(14)
O2 0.0266(18) 0.0127(16) 0.0286(16) 0.0087(13) 0.0021(14) 0.0064(14)
O3 0.0202(18) 0.0204(18) 0.0400(19) 0.0095(15) 0.0046(15) 0.0070(14)
O4 0.0283(19) 0.0138(18) 0.052(2) 0.0103(16) 0.0065(16) 0.0041(15)
N1 0.0160(19) 0.0112(19) 0.0267(19) 0.0035(15) 0.0044(16) 0.0035(16)
N2 0.0164(19) 0.0120(19) 0.029(2) 0.0035(16) 0.0019(16) 0.0001(16)
C1 0.021(3) 0.012(3) 0.047(3) 0.008(2) -0.003(2) 0.000(2)
C2 0.020(2) 0.020(3) 0.037(3) 0.011(2) 0.002(2) 0.006(2)
C7 0.022(2) 0.018(2) 0.021(2) 0.0048(19) 0.0063(19) 0.002(2)
C8 0.029(3) 0.020(3) 0.031(2) 0.012(2) 0.007(2) 0.010(2)
C12 0.021(2) 0.029(3) 0.029(2) 0.010(2) 0.008(2) 0.004(2)
C13 0.021(2) 0.032(3) 0.021(2) 0.003(2) 0.0015(19) 0.004(2)
C14 0.013(2) 0.010(2) 0.028(2) 0.0003(18) 0.0017(18) -0.0003(18)
C15 0.016(2) 0.037(3) 0.024(2) 0.005(2) 0.004(2) -0.008(2)
C16 0.019(2) 0.033(3) 0.023(2) 0.003(2) 0.001(2) -0.004(2)
C17 0.016(2) 0.016(2) 0.026(2) 0.0030(19) 0.0009(18) 0.0019(19)
C18 0.031(3) 0.036(3) 0.029(3) 0.011(2) 0.008(2) -0.008(2)
C19 0.030(3) 0.033(3) 0.022(2) 0.005(2) 0.003(2) -0.009(2)
C20 0.023(3) 0.038(3) 0.025(2) 0.007(2) 0.004(2) -0.006(2)
C21 0.026(3) 0.035(3) 0.027(2) 0.006(2) 0.005(2) -0.004(2)
O1W 0.087(8) 0.068(7) 0.058(6) 0.011(5) 0.029(5) 0.011(6)

_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 2.034(3) 2_676 ?
Zn1 O1 2.064(3) . ?
Zn1 O3 2.135(3) 2_666 ?
Zn1 N1 2.142(4) . ?
Zn1 N2 2.151(4) 1_556 ?
Zn1 O4 2.311(3) 2_666 ?
Zn1 C8 2.542(5) 2_666 ?
O1 C7 1.249(5) . ?
O2 C7 1.263(5) . ?
O2 Zn1 2.034(3) 2_676 ?
O3 C8 1.258(6) . ?
O3 Zn1 2.135(3) 2_666 ?
O4 C8 1.247(6) . ?
O4 Zn1 2.311(3) 2_666 ?
N1 C12 1.338(5) . ?
N1 C16 1.347(6) . ?
N2 C19 1.332(6) . ?
N2 C20 1.358(6) . ?
N2 Zn1 2.151(4) 1_554 ?
C1 C6 1.406(10) . ?
C1 C2 1.381(7) . ?
C1 C6' 1.445(11) . ?
C1 C7 1.503(6) . ?
C2 C3 1.411(12) . ?
C2 C3' 1.404(12) . ?
C8 C3 1.507(10) . ?
C8 C3' 1.524(10) . ?
C8 Zn1 2.542(5) 2_666 ?
C12 C13 1.371(6) . ?
C13 C14 1.396(6) . ?
C14 C15 1.408(6) . ?
C14 C17 1.471(7) . ?
C15 C16 1.373(7) . ?
C17 C18 1.378(6) . ?
C17 C21 1.405(7) . ?
C18 C19 1.384(7) . ?
C20 C21 1.376(7) . ?
O5 C5 1.368(12) . ?
O5 C9 1.494(15) . ?
C5 C4 1.388(14) . ?
C5 C6 1.393(14) . ?
C3 C4 1.383(15) . ?
C9 C10 1.567(16) . ?
C10 C11 1.194(15) . ?
O5' C5' 1.368(12) . ?
O5' C9' 1.419(13) . ?
C9' C10' 1.572(14) . ?
C3' C4' 1.397(15) . ?
C4' C5' 1.373(14) . ?
C5' C6' 1.408(13) . ?
C10' C11' 1.127(16) . ?

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 O1 119.22(13) 2_676 . ?
O2 Zn1 O3 149.20(13) 2_676 2_666 ?
O1 Zn1 O3 91.28(13) . 2_666 ?
O2 Zn1 N1 89.64(13) 2_676 . ?
O1 Zn1 N1 92.54(13) . . ?
O3 Zn1 N1 93.44(13) 2_666 . ?
O2 Zn1 N2 88.65(13) 2_676 1_556 ?
O1 Zn1 N2 86.57(13) . 1_556 ?
O3 Zn1 N2 89.05(13) 2_666 1_556 ?
N1 Zn1 N2 177.38(14) . 1_556 ?
O2 Zn1 O4 90.45(12) 2_676 2_666 ?
O1 Zn1 O4 149.83(13) . 2_666 ?
O3 Zn1 O4 58.81(12) 2_666 2_666 ?
N1 Zn1 O4 93.08(14) . 2_666 ?
N2 Zn1 O4 88.92(14) 1_556 2_666 ?
O2 Zn1 C8 119.59(15) 2_676 2_666 ?
O1 Zn1 C8 120.61(15) . 2_666 ?
O3 Zn1 C8 29.61(14) 2_666 2_666 ?
N1 Zn1 C8 95.38(15) . 2_666 ?
N2 Zn1 C8 87.19(15) 1_556 2_666 ?
O4 Zn1 C8 29.28(14) 2_666 2_666 ?
C7 O1 Zn1 161.2(3) . . ?
C7 O2 Zn1 119.1(3) . 2_676 ?
C8 O3 Zn1 93.4(3) . 2_666 ?
C8 O4 Zn1 85.7(3) . 2_666 ?
C12 N1 C16 116.4(4) . . ?
C12 N1 Zn1 123.4(3) . . ?
C16 N1 Zn1 120.1(3) . . ?
C19 N2 C20 116.7(4) . . ?
C19 N2 Zn1 120.7(3) . 1_554 ?
C20 N2 Zn1 122.5(3) . 1_554 ?
C6 C1 C2 119.7(6) . . ?
C6 C1 C6' 25.2(4) . . ?
C2 C1 C6' 119.5(6) . . ?
C6 C1 C7 117.6(5) . . ?
C2 C1 C7 121.3(4) . . ?
C6' C1 C7 117.5(6) . . ?
C1 C2 C3 119.8(6) . . ?
C1 C2 C3' 120.3(6) . . ?
C3 C2 C3' 16.2(6) . . ?
O1 C7 O2 124.4(4) . . ?
O1 C7 C1 117.5(4) . . ?
O2 C7 C1 118.1(4) . . ?
O4 C8 O3 121.7(4) . . ?
O4 C8 C3 120.4(6) . . ?
O3 C8 C3 117.1(6) . . ?
O4 C8 C3' 120.2(6) . . ?
O3 C8 C3' 117.8(6) . . ?
C3 C8 C3' 15.0(6) . . ?
O4 C8 Zn1 65.0(3) . 2_666 ?
O3 C8 Zn1 57.0(2) . 2_666 ?
C3 C8 Zn1 164.7(6) . 2_666 ?
C3' C8 Zn1 174.7(5) . 2_666 ?
N1 C12 C13 123.7(4) . . ?
C12 C13 C14 120.7(4) . . ?
C13 C14 C15 115.5(4) . . ?
C13 C14 C17 122.5(4) . . ?
C15 C14 C17 122.1(4) . . ?
C16 C15 C14 120.1(4) . . ?
N1 C16 C15 123.6(4) . . ?
C18 C17 C21 115.4(4) . . ?
C18 C17 C14 121.2(4) . . ?
C21 C17 C14 123.5(4) . . ?
C17 C18 C19 121.3(5) . . ?
N2 C19 C18 123.1(4) . . ?
N2 C20 C21 122.8(5) . . ?
C20 C21 C17 120.7(4) . . ?
C5 O5 C9 119.1(9) . . ?
O5 C5 C4 116.0(9) . . ?
O5 C5 C6 124.7(9) . . ?
C4 C5 C6 119.2(9) . . ?
C4 C3 C2 119.1(8) . . ?
C4 C3 C8 120.0(9) . . ?
C2 C3 C8 119.9(8) . . ?
C3 C4 C5 121.0(10) . . ?
C1 C6 C5 119.6(8) . . ?
C10 C9 O5 103.7(11) . . ?
C11 C10 C9 177(2) . . ?
C5' O5' C9' 119.5(8) . . ?
O5' C9' C10' 104.3(9) . . ?
C4' C3' C2 120.0(8) . . ?
C4' C3' C8 119.3(9) . . ?
C2 C3' C8 119.3(8) . . ?
C5' C4' C3' 120.6(9) . . ?
O5' C5' C4' 115.8(9) . . ?
O5' C5' C6' 123.4(9) . . ?
C4' C5' C6' 120.7(9) . . ?
C5' C6' C1 118.2(8) . . ?
C11' C10' C9' 171.0(18) . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.613
_refine_diff_density_min         -0.537
_refine_diff_density_rms         0.133