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


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#                                CCDC 
# 
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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_a
_database_code_depnum_ccdc_archive 'CCDC 891952'
#TrackingRef '12584_web_deposit_cif_file_0_FeifeiXing_1342150744.complex 1.cif'
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H15 N3 O7 Zn'
_chemical_formula_weight         450.70
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           ?
_symmetry_space_group_name_H-M   P2(1)/n
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
_cell_length_a                   8.706(3)
_cell_length_b                   21.861(8)
_cell_length_c                   10.073(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.923(3)
_cell_angle_gamma                90.00
_cell_volume                     1861.0(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?
_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             920
_exptl_absorpt_coefficient_mu    1.368
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.7716
_exptl_absorpt_correction_T_max  0.8211
_exptl_absorpt_process_details   ?
_exptl_special_details           
;
?
;
_diffrn_ambient_temperature      296(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9469
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_sigmaI/netI    0.0457
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.28
_diffrn_reflns_theta_max         25.05
_reflns_number_total             3280
_reflns_number_gt                2518
_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^)+(0.1040P)^2^+4.6236P] 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     SHELXL
_refine_ls_extinction_coef       0.0020(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         3280
_refine_ls_number_parameters     265
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0870
_refine_ls_R_factor_gt           0.0677
_refine_ls_wR_factor_ref         0.2035
_refine_ls_wR_factor_gt          0.1914
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_restrained_S_all      1.097
_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 0.58230(8) 0.10551(3) 0.55539(6) 0.0395(3) Uani 1 1 d . . .
C1 C 0.9347(9) 0.1404(4) 0.6465(8) 0.0615(19) Uani 1 1 d . . .
H1 H 0.9515 0.0983 0.6511 0.074 Uiso 1 1 calc R . .
C2 C 1.0634(10) 0.1784(4) 0.6850(9) 0.071(2) Uani 1 1 d . . .
H2 H 1.1650 0.1625 0.7138 0.085 Uiso 1 1 calc R . .
C3 C 1.0384(10) 0.2398(5) 0.6802(9) 0.076(3) Uani 1 1 d . . .
H3 H 1.1230 0.2666 0.7072 0.091 Uiso 1 1 calc R . .
C4 C 0.8878(11) 0.2618(4) 0.6351(9) 0.068(2) Uani 1 1 d . . .
H4 H 0.8695 0.3037 0.6301 0.081 Uiso 1 1 calc R . .
C5 C 0.7619(8) 0.2209(3) 0.5967(6) 0.0462(16) Uani 1 1 d . . .
C6 C 0.5953(9) 0.2408(3) 0.5471(7) 0.0525(17) Uani 1 1 d . . .
C7 C 0.5472(14) 0.3013(4) 0.5260(10) 0.083(3) Uani 1 1 d . . .
H7 H 0.6223 0.3324 0.5440 0.100 Uiso 1 1 calc R . .
C8 C 0.3928(15) 0.3155(5) 0.4798(12) 0.098(3) Uani 1 1 d . . .
H8 H 0.3614 0.3562 0.4693 0.118 Uiso 1 1 calc R . .
C9 C 0.2826(12) 0.2700(5) 0.4484(9) 0.084(3) Uani 1 1 d . . .
H9 H 0.1762 0.2789 0.4125 0.101 Uiso 1 1 calc R . .
C10 C 0.3358(10) 0.2091(4) 0.4726(8) 0.068(2) Uani 1 1 d . . .
H10 H 0.2622 0.1775 0.4540 0.082 Uiso 1 1 calc R . .
C11 C 0.5165(7) 0.0890(3) 0.2711(6) 0.0404(14) Uani 1 1 d . . .
C12 C 0.4228(7) 0.0713(3) 0.1301(6) 0.0348(13) Uani 1 1 d . . .
C13 C 0.4826(8) 0.0830(3) 0.0145(6) 0.0419(14) Uani 1 1 d . . .
H13 H 0.5811 0.1015 0.0256 0.050 Uiso 1 1 calc R . .
C14 C 0.3976(8) 0.0677(3) -0.1136(6) 0.0455(16) Uani 1 1 d . . .
C15 C 0.2519(9) 0.0392(3) -0.1312(6) 0.0508(17) Uani 1 1 d . . .
H15 H 0.1954 0.0277 -0.2181 0.061 Uiso 1 1 calc R . .
C16 C 0.1898(8) 0.0279(3) -0.0173(6) 0.0433(15) Uani 1 1 d . . .
C17 C 0.2745(7) 0.0443(3) 0.1131(6) 0.0359(13) Uani 1 1 d . . .
H17 H 0.2325 0.0373 0.1884 0.043 Uiso 1 1 calc R . .
C18 C 0.4643(16) 0.0812(4) -0.2373(10) 0.082(3) Uani 1 1 d . . .
N1 N 0.7854(6) 0.1611(2) 0.6022(5) 0.0415(12) Uani 1 1 d . . .
N2 N 0.4880(7) 0.1955(3) 0.5212(5) 0.0494(13) Uani 1 1 d . . .
N3 N 0.0403(7) -0.0027(3) -0.0431(6) 0.0535(14) Uani 1 1 d . . .
O1 O 0.6460(6) 0.1140(3) 0.2842(6) 0.0764(17) Uani 1 1 d . . .
O2 O 0.4544(6) 0.0768(2) 0.3699(4) 0.0523(12) Uani 1 1 d . . .
O3 O 0.5974(11) 0.1027(3) -0.2183(8) 0.113(3) Uani 1 1 d . . .
O4 O 0.3801(12) 0.0690(3) -0.3531(7) 0.119(3) Uani 1 1 d . . .
O5 O 0.0257(15) -0.0397(9) -0.1487(16) 0.110(9) Uani 0.419(19) 1 d P . .
O1W O 0.7135(6) 0.0228(2) 0.5738(5) 0.0560(12) Uani 1 1 d . . .
H1WA H 0.7452 0.0174 0.5044 0.084 Uiso 1 1 calc R . .
H1WB H 0.6623 -0.0069 0.6008 0.084 Uiso 1 1 d R . .
O2W O 0.0345(13) 0.8566(16) 0.6777(13) 0.56(3) Uani 1 1 d . . .
H2WA H 0.0281 0.8908 0.7157 0.676 Uiso 1 1 d R . .
H2WB H 0.0701 0.8204 0.6775 0.676 Uiso 1 1 d R . .
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 0.0488(5) 0.0418(5) 0.0288(4) -0.0009(3) 0.0111(3) -0.0129(3)
C1 0.054(4) 0.057(5) 0.074(5) 0.003(4) 0.016(4) -0.004(4)
C2 0.053(5) 0.086(6) 0.072(5) 0.001(5) 0.009(4) -0.017(4)
C3 0.060(5) 0.096(7) 0.072(6) -0.011(5) 0.017(4) -0.039(5)
C4 0.092(6) 0.044(4) 0.074(5) -0.010(4) 0.032(5) -0.023(4)
C5 0.066(4) 0.040(4) 0.036(3) -0.001(3) 0.020(3) -0.013(3)
C6 0.075(5) 0.044(4) 0.042(4) 0.001(3) 0.023(3) -0.004(4)
C7 0.120(8) 0.046(5) 0.087(7) 0.004(4) 0.032(6) 0.009(5)
C8 0.122(9) 0.073(7) 0.104(8) 0.013(6) 0.034(7) 0.029(7)
C9 0.086(6) 0.102(8) 0.068(6) 0.015(5) 0.026(5) 0.048(6)
C10 0.065(5) 0.089(6) 0.056(5) 0.010(4) 0.024(4) 0.002(4)
C11 0.042(4) 0.035(3) 0.041(3) -0.001(3) 0.004(3) -0.002(3)
C12 0.038(3) 0.037(3) 0.031(3) 0.000(2) 0.009(2) 0.001(2)
C13 0.049(4) 0.034(3) 0.048(4) 0.007(3) 0.024(3) 0.002(3)
C14 0.075(5) 0.037(3) 0.033(3) 0.006(3) 0.028(3) 0.012(3)
C15 0.080(5) 0.047(4) 0.024(3) -0.001(3) 0.010(3) 0.003(3)
C16 0.053(4) 0.042(3) 0.031(3) 0.000(3) 0.004(3) -0.004(3)
C17 0.045(3) 0.039(3) 0.025(3) 0.001(2) 0.011(2) -0.002(3)
C18 0.159(10) 0.039(4) 0.072(6) 0.022(4) 0.078(7) 0.027(5)
N1 0.051(3) 0.037(3) 0.038(3) 0.000(2) 0.013(2) -0.008(2)
N2 0.053(3) 0.057(4) 0.039(3) 0.005(3) 0.014(2) 0.001(3)
N3 0.053(4) 0.066(4) 0.037(3) -0.005(3) 0.004(2) -0.010(3)
O1 0.056(3) 0.104(5) 0.064(3) -0.007(3) 0.004(3) -0.031(3)
O2 0.070(3) 0.056(3) 0.027(2) 0.000(2) 0.006(2) -0.018(2)
O3 0.159(7) 0.097(5) 0.121(6) 0.033(4) 0.110(6) 0.005(5)
O4 0.246(10) 0.085(5) 0.043(4) 0.008(3) 0.068(5) 0.020(5)
O5 0.060(9) 0.19(2) 0.096(12) -0.103(12) 0.043(8) -0.059(10)
O1W 0.071(3) 0.044(3) 0.054(3) 0.008(2) 0.018(2) -0.009(2)
O2W 0.108(8) 1.48(8) 0.095(9) -0.12(2) 0.018(7) -0.25(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
Zn1 O2 2.031(4) . ?
Zn1 N1 2.103(5) . ?
Zn1 O1W 2.122(5) . ?
Zn1 N2 2.127(6) . ?
Zn1 O3 2.253(7) 1_556 ?
Zn1 O4 2.317(9) 1_556 ?
Zn1 C18 2.595(8) 1_556 ?
C1 N1 1.347(9) . ?
C1 C2 1.373(11) . ?
C1 H1 0.9300 . ?
C2 C3 1.359(13) . ?
C2 H2 0.9300 . ?
C3 C4 1.368(12) . ?
C3 H3 0.9300 . ?
C4 C5 1.394(10) . ?
C4 H4 0.9300 . ?
C5 N1 1.324(8) . ?
C5 C6 1.482(10) . ?
C6 N2 1.344(9) . ?
C6 C7 1.388(11) . ?
C7 C8 1.349(14) . ?
C7 H7 0.9300 . ?
C8 C9 1.364(15) . ?
C8 H8 0.9300 . ?
C9 C10 1.411(13) . ?
C9 H9 0.9300 . ?
C10 N2 1.331(10) . ?
C10 H10 0.9300 . ?
C11 O1 1.232(8) . ?
C11 O2 1.270(8) . ?
C11 C12 1.508(8) . ?
C12 C17 1.391(8) . ?
C12 C13 1.409(8) . ?
C13 C14 1.366(10) . ?
C13 H13 0.9300 . ?
C14 C15 1.386(10) . ?
C14 C18 1.524(9) . ?
C15 C16 1.403(9) . ?
C15 H15 0.9300 . ?
C16 C17 1.390(8) . ?
C16 N3 1.430(8) . ?
C17 H17 0.9300 . ?
C18 O3 1.222(14) . ?
C18 O4 1.248(13) . ?
C18 Zn1 2.595(8) 1_554 ?
N3 N3 1.247(11) 3 ?
N3 O5 1.317(13) . ?
O3 Zn1 2.253(7) 1_554 ?
O4 Zn1 2.317(8) 1_554 ?
O1W H1WA 0.8200 . ?
O1W H1WB 0.8681 . ?
O2W H2WA 0.8499 . ?
O2W H2WB 0.8500 . ?
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 N1 129.07(19) . . ?
O2 Zn1 O1W 88.94(19) . . ?
N1 Zn1 O1W 93.80(19) . . ?
O2 Zn1 N2 91.8(2) . . ?
N1 Zn1 N2 76.9(2) . . ?
O1W Zn1 N2 168.60(19) . . ?
O2 Zn1 O3 143.9(3) . 1_556 ?
N1 Zn1 O3 87.0(3) . 1_556 ?
O1W Zn1 O3 89.4(2) . 1_556 ?
N2 Zn1 O3 96.7(2) . 1_556 ?
O2 Zn1 O4 87.6(2) . 1_556 ?
N1 Zn1 O4 142.0(2) . 1_556 ?
O1W Zn1 O4 96.7(2) . 1_556 ?
N2 Zn1 O4 94.7(2) . 1_556 ?
O3 Zn1 O4 56.8(3) 1_556 1_556 ?
O2 Zn1 C18 116.2(3) . 1_556 ?
N1 Zn1 C18 114.4(3) . 1_556 ?
O1W Zn1 C18 93.7(2) . 1_556 ?
N2 Zn1 C18 96.2(2) . 1_556 ?
O3 Zn1 C18 28.1(3) 1_556 1_556 ?
O4 Zn1 C18 28.7(3) 1_556 1_556 ?
N1 C1 C2 123.2(7) . . ?
N1 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
C3 C2 C1 118.3(8) . . ?
C3 C2 H2 120.8 . . ?
C1 C2 H2 120.8 . . ?
C2 C3 C4 119.5(7) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C3 C4 C5 119.5(8) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
N1 C5 C4 121.2(7) . . ?
N1 C5 C6 115.7(6) . . ?
C4 C5 C6 123.1(7) . . ?
N2 C6 C7 120.2(8) . . ?
N2 C6 C5 115.3(6) . . ?
C7 C6 C5 124.5(8) . . ?
C8 C7 C6 120.7(10) . . ?
C8 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C7 C8 C9 120.0(10) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
C8 C9 C10 117.6(9) . . ?
C8 C9 H9 121.2 . . ?
C10 C9 H9 121.2 . . ?
N2 C10 C9 122.1(9) . . ?
N2 C10 H10 118.9 . . ?
C9 C10 H10 118.9 . . ?
O1 C11 O2 124.1(6) . . ?
O1 C11 C12 119.3(6) . . ?
O2 C11 C12 116.6(5) . . ?
C17 C12 C13 119.5(5) . . ?
C17 C12 C11 120.0(5) . . ?
C13 C12 C11 120.5(5) . . ?
C14 C13 C12 120.8(6) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C13 C14 C15 120.1(5) . . ?
C13 C14 C18 119.9(8) . . ?
C15 C14 C18 120.0(7) . . ?
C14 C15 C16 119.7(6) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C17 C16 C15 120.4(6) . . ?
C17 C16 N3 123.1(6) . . ?
C15 C16 N3 116.5(6) . . ?
C16 C17 C12 119.4(5) . . ?
C16 C17 H17 120.3 . . ?
C12 C17 H17 120.3 . . ?
O3 C18 O4 123.4(8) . . ?
O3 C18 C14 118.6(10) . . ?
O4 C18 C14 118.0(10) . . ?
O3 C18 Zn1 60.2(5) . 1_554 ?
O4 C18 Zn1 63.2(5) . 1_554 ?
C14 C18 Zn1 178.8(9) . 1_554 ?
C5 N1 C1 118.2(6) . . ?
C5 N1 Zn1 116.6(4) . . ?
C1 N1 Zn1 124.9(5) . . ?
C10 N2 C6 119.3(7) . . ?
C10 N2 Zn1 125.3(6) . . ?
C6 N2 Zn1 115.3(5) . . ?
N3 N3 O5 131.2(9) 3 . ?
N3 N3 C16 118.0(7) 3 . ?
O5 N3 C16 110.0(7) . . ?
C11 O2 Zn1 114.4(4) . . ?
C18 O3 Zn1 91.7(7) . 1_554 ?
C18 O4 Zn1 88.1(7) . 1_554 ?
Zn1 O1W H1WA 109.5 . . ?
Zn1 O1W H1WB 111.0 . . ?
H1WA O1W H1WB 117.5 . . ?
H2WA O2W H2WB 152.4 . . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O2W H2WA O5 0.85 2.05 2.88(3) 165.5 1_566
O1W H1WB O2 0.87 1.90 2.756(6) 170.6 3_656
O1W H1WA O4 0.82 2.51 2.961(9) 116.2 3_655
_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         1.107
_refine_diff_density_min         -0.367
_refine_diff_density_rms         0.110


data_338c
_database_code_depnum_ccdc_archive 'CCDC 891953'
#TrackingRef '12585_web_deposit_cif_file_1_FeifeiXing_1342150744.complex 2.cif'
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H23 N5 O11 Zn2'
_chemical_formula_weight         772.28
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           monoclinic
_symmetry_space_group_name_H-M   'P 2(1)/c'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
_cell_length_a                   13.8359(19)
_cell_length_b                   12.9970(18)
_cell_length_c                   24.900(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 118.689(6)
_cell_angle_gamma                90.00
_cell_volume                     3928.0(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?
_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1568
_exptl_absorpt_coefficient_mu    1.278
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.8315
_exptl_absorpt_correction_T_max  0.8829
_exptl_absorpt_process_details   ?
_exptl_special_details           
;
?
;
_diffrn_ambient_temperature      296(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            20090
_diffrn_reflns_av_R_equivalents  0.1335
_diffrn_reflns_av_sigmaI/netI    0.1797
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.15
_diffrn_reflns_theta_max         25.05
_reflns_number_total             6950
_reflns_number_gt                2489
_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^)+(0.2000P)^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         6950
_refine_ls_number_parameters     444
_refine_ls_number_restraints     114
_refine_ls_R_factor_all          0.2545
_refine_ls_R_factor_gt           0.1193
_refine_ls_wR_factor_ref         0.3961
_refine_ls_wR_factor_gt          0.3106
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.047
_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 0.73448(13) 0.72333(12) 0.16127(8) 0.0708(7) Uani 1 1 d . . .
Zn2 Zn 0.22303(13) 0.39360(12) 0.22825(8) 0.0666(6) Uani 1 1 d U . .
C1 C 0.5922(14) 0.7845(12) 0.2251(9) 0.078(3) Uani 1 1 d U . .
C2 C 0.4832(11) 0.7533(10) 0.1876(7) 0.063(3) Uani 1 1 d U . .
C3 C 0.4366(13) 0.6799(11) 0.2100(7) 0.074(4) Uani 1 1 d . . .
H3 H 0.4788 0.6592 0.2505 0.089 Uiso 1 1 calc R . .
C4 C 0.335(2) 0.6365(14) 0.1776(12) 0.102(5) Uani 1 1 d U . .
C5 C 0.2690(18) 0.6676(14) 0.1189(12) 0.114(7) Uani 1 1 d . . .
H5 H 0.2010 0.6363 0.0953 0.136 Uiso 1 1 calc R . .
C6 C 0.3050(14) 0.7494(16) 0.0937(7) 0.095(6) Uani 1 1 d . . .
C7 C 0.4199(14) 0.7896(11) 0.1302(8) 0.078(5) Uani 1 1 d . . .
H7 H 0.4473 0.8386 0.1137 0.094 Uiso 1 1 calc R . .
C8 C 0.1765(16) 0.8726(13) -0.0571(9) 0.094(4) Uani 1 1 d U . .
C9 C 0.2023(12) 0.9578(12) -0.0805(7) 0.078(4) Uani 1 1 d . . .
H9 H 0.2600 1.0006 -0.0548 0.093 Uiso 1 1 calc R . .
C10 C 0.1423(12) 0.9795(10) -0.1421(7) 0.071(4) Uani 1 1 d U . .
C11 C 0.0499(11) 0.9155(11) -0.1802(7) 0.072(4) Uani 1 1 d . . .
H11 H 0.0106 0.9282 -0.2220 0.086 Uiso 1 1 calc R . .
C12 C 0.0183(11) 0.8349(10) -0.1553(7) 0.065(3) Uani 1 1 d U . .
C13 C 0.0809(12) 0.8113(11) -0.0950(7) 0.077(4) Uani 1 1 d . . .
H13 H 0.0621 0.7558 -0.0783 0.093 Uiso 1 1 calc R . .
C14 C 0.299(2) 0.5523(18) 0.2002(13) 0.127(5) Uani 1 1 d U . .
C15 C -0.0802(12) 0.7720(11) -0.1977(8) 0.072(3) Uani 1 1 d U . .
C16 C 0.1765(13) 1.0617(12) -0.1690(8) 0.079(3) Uani 1 1 d U . .
C17 C 0.5576(16) 0.7679(15) 0.0272(9) 0.104(6) Uani 1 1 d . . .
H17 H 0.6018 0.8231 0.0288 0.125 Uiso 1 1 calc R . .
C18 C 0.4615(18) 0.7517(17) -0.0265(10) 0.129(8) Uani 1 1 d . . .
H18 H 0.4417 0.8007 -0.0572 0.154 Uiso 1 1 calc R . .
C19 C 0.4035(19) 0.6824(19) -0.0365(10) 0.127(7) Uani 1 1 d U . .
H19 H 0.3434 0.6727 -0.0752 0.153 Uiso 1 1 calc R . .
C20 C 0.4265(15) 0.6115(15) 0.0123(9) 0.102(5) Uani 1 1 d U . .
C21 C 0.3626(17) 0.5150(17) 0.0180(11) 0.121(7) Uani 1 1 d U . .
H21 H 0.2974 0.4960 -0.0163 0.145 Uiso 1 1 calc R . .
C22 C 0.396(2) 0.4594(19) 0.0683(14) 0.147(9) Uani 1 1 d U . .
H22 H 0.3524 0.4045 0.0681 0.176 Uiso 1 1 calc R . .
C23 C 0.4925(16) 0.4802(13) 0.1211(12) 0.101(6) Uani 1 1 d . . .
C24 C 0.520(2) 0.4272(17) 0.1747(13) 0.129(8) Uani 1 1 d . . .
H24 H 0.4758 0.3742 0.1756 0.155 Uiso 1 1 calc R . .
C25 C 0.613(2) 0.4537(17) 0.2254(12) 0.124(7) Uani 1 1 d . . .
H25 H 0.6329 0.4197 0.2622 0.149 Uiso 1 1 calc R . .
C26 C 0.6815(15) 0.5361(14) 0.2225(10) 0.100(6) Uani 1 1 d . . .
H26 H 0.7478 0.5505 0.2574 0.121 Uiso 1 1 calc R . .
C27 C 0.5589(14) 0.5680(13) 0.1220(10) 0.085(5) Uani 1 1 d . . .
C28 C 0.5266(14) 0.6306(13) 0.0691(8) 0.085(5) Uani 1 1 d . . .
C29 C 0.8762(17) 0.3687(19) 0.2109(12) 0.174(15) Uani 1 1 d D . .
H29 H 0.9445 0.3996 0.2341 0.209 Uiso 1 1 calc R . .
C30 C 0.911(2) 0.256(2) 0.3044(11) 0.219(15) Uani 1 1 d D . .
H30A H 0.9209 0.3156 0.3291 0.329 Uiso 1 1 calc R . .
H30B H 0.9811 0.2286 0.3130 0.329 Uiso 1 1 calc R . .
H30C H 0.8706 0.2046 0.3136 0.329 Uiso 1 1 calc R . .
C31 C 0.7423(14) 0.2255(15) 0.1986(11) 0.144(9) Uani 1 1 d D . .
H31A H 0.7419 0.1623 0.2185 0.216 Uiso 1 1 calc R . .
H31B H 0.7385 0.2104 0.1599 0.216 Uiso 1 1 calc R . .
H31C H 0.6799 0.2664 0.1921 0.216 Uiso 1 1 calc R . .
N1 N 0.5894(10) 0.7124(10) 0.0742(7) 0.080(4) Uani 1 1 d . . .
N2 N 0.6543(12) 0.5907(9) 0.1733(7) 0.079(4) Uani 1 1 d . . .
N3 N 0.2272(14) 0.7738(12) 0.0296(8) 0.115(4) Uani 1 1 d U . .
N4 N 0.2487(14) 0.8465(12) 0.0086(8) 0.109(4) Uani 1 1 d U . .
N5 N 0.8472(13) 0.2841(15) 0.2384(9) 0.134(7) Uani 1 1 d D . .
O1 O 0.6466(8) 0.8194(7) 0.2001(5) 0.083(3) Uani 1 1 d U . .
O2 O 0.6348(9) 0.7907(9) 0.2803(6) 0.104(3) Uani 1 1 d U . .
O3 O 0.3607(12) 0.5292(10) 0.2569(8) 0.143(4) Uani 1 1 d U . .
O4 O 0.2195(12) 0.5087(10) 0.1719(7) 0.131(4) Uani 1 1 d U . .
O5 O -0.1029(7) 0.6976(7) -0.1728(4) 0.075(3) Uani 1 1 d U . .
O6 O -0.1331(8) 0.7985(7) -0.2514(5) 0.084(3) Uani 1 1 d U . .
O7 O 0.2231(8) 1.1380(8) -0.1382(5) 0.089(3) Uani 1 1 d U . .
O8 O 0.1536(7) 1.0480(7) -0.2242(5) 0.077(3) Uani 1 1 d U . .
O9 O 0.8161(17) 0.4030(16) 0.1583(9) 0.188(9) Uani 1 1 d D . .
O10 O 0.3249(15) 0.9274(14) 0.0358(9) 0.196(6) Uani 1 1 d U . .
O1W O 0.8214(11) 0.6300(12) 0.1312(7) 0.149(6) Uani 1 1 d . . .
H1WA H 0.8360 0.6136 0.1028 0.179 Uiso 1 1 d R . .
H1WB H 0.8082 0.6806 0.1070 0.179 Uiso 1 1 d R . .
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 0.0622(11) 0.0594(10) 0.0806(13) -0.0130(9) 0.0260(10) -0.0098(8)
Zn2 0.0574(10) 0.0576(10) 0.0777(13) 0.0094(9) 0.0267(9) -0.0021(8)
C1 0.065(6) 0.078(6) 0.091(7) -0.016(6) 0.039(6) -0.009(5)
C2 0.065(7) 0.058(7) 0.073(8) 0.004(6) 0.039(7) -0.008(6)
C3 0.083(11) 0.075(10) 0.068(10) 0.010(8) 0.039(9) 0.020(9)
C4 0.132(12) 0.075(9) 0.148(12) -0.003(9) 0.108(10) -0.023(8)
C5 0.133(18) 0.075(12) 0.18(2) -0.031(14) 0.114(19) -0.037(12)
C6 0.066(11) 0.126(15) 0.067(11) -0.016(11) 0.011(9) 0.037(11)
C7 0.103(13) 0.057(9) 0.088(12) 0.010(8) 0.056(11) -0.005(8)
C8 0.119(10) 0.081(9) 0.100(8) 0.004(7) 0.066(8) 0.013(8)
C9 0.079(11) 0.078(11) 0.062(10) -0.011(9) 0.022(9) -0.018(8)
C10 0.078(8) 0.058(7) 0.074(8) -0.010(7) 0.034(7) -0.018(6)
C11 0.058(9) 0.084(11) 0.077(10) 0.000(9) 0.035(8) 0.010(8)
C12 0.057(7) 0.056(7) 0.076(8) 0.006(7) 0.026(6) -0.002(6)
C13 0.073(10) 0.068(9) 0.087(12) 0.001(9) 0.035(10) -0.015(8)
C14 0.142(11) 0.091(7) 0.175(11) 0.001(8) 0.098(10) -0.023(7)
C15 0.061(6) 0.062(6) 0.085(7) 0.006(6) 0.029(5) -0.005(5)
C16 0.081(6) 0.070(6) 0.077(6) -0.015(6) 0.031(6) -0.029(5)
C17 0.097(14) 0.088(13) 0.091(14) -0.010(12) 0.016(12) 0.009(11)
C18 0.101(16) 0.094(15) 0.109(16) -0.021(13) -0.016(13) -0.006(12)
C19 0.113(18) 0.135(19) 0.080(14) -0.015(11) 0.002(13) 0.016(14)
C20 0.084(12) 0.104(13) 0.106(13) -0.039(9) 0.036(12) -0.018(9)
C21 0.094(14) 0.124(16) 0.150(18) -0.083(12) 0.064(15) -0.050(13)
C22 0.13(2) 0.120(19) 0.20(3) -0.042(15) 0.08(2) -0.068(16)
C23 0.083(13) 0.055(10) 0.18(2) -0.039(13) 0.071(15) -0.027(9)
C24 0.17(2) 0.075(13) 0.16(2) -0.022(16) 0.09(2) -0.041(15)
C25 0.15(2) 0.095(15) 0.15(2) 0.030(15) 0.092(19) 0.009(15)
C26 0.090(13) 0.081(12) 0.116(16) -0.010(12) 0.038(13) 0.000(11)
C27 0.066(11) 0.074(11) 0.113(15) -0.026(11) 0.042(11) -0.006(9)
C28 0.089(12) 0.079(11) 0.080(12) -0.042(10) 0.036(11) -0.024(10)
C29 0.077(16) 0.26(4) 0.19(3) -0.14(3) 0.070(19) -0.10(2)
C30 0.090(17) 0.24(3) 0.21(3) 0.01(3) -0.02(2) -0.01(2)
C31 0.084(14) 0.118(16) 0.21(3) 0.022(17) 0.052(16) 0.020(13)
N1 0.065(8) 0.064(8) 0.094(11) -0.019(8) 0.024(8) -0.014(7)
N2 0.081(10) 0.062(8) 0.092(10) -0.006(8) 0.040(9) 0.006(7)
N3 0.128(9) 0.093(9) 0.112(9) 0.012(7) 0.048(8) 0.006(7)
N4 0.125(8) 0.087(8) 0.112(8) 0.007(7) 0.055(7) 0.008(7)
N5 0.060(10) 0.153(17) 0.158(18) 0.003(14) 0.027(12) 0.010(11)
O1 0.064(6) 0.069(6) 0.108(7) -0.029(5) 0.034(5) -0.012(5)
O2 0.078(7) 0.109(7) 0.106(8) -0.024(7) 0.028(6) -0.006(6)
O3 0.143(10) 0.097(8) 0.200(12) 0.009(9) 0.092(9) -0.019(6)
O4 0.154(10) 0.091(8) 0.175(10) 0.008(7) 0.102(9) -0.028(7)
O5 0.063(5) 0.071(6) 0.081(6) 0.007(5) 0.026(5) -0.009(4)
O6 0.063(6) 0.071(6) 0.090(7) 0.006(5) 0.016(5) -0.011(5)
O7 0.095(7) 0.077(6) 0.083(6) -0.022(5) 0.034(6) -0.036(5)
O8 0.071(5) 0.073(6) 0.079(6) -0.019(5) 0.031(5) -0.030(5)
O9 0.175(18) 0.211(19) 0.144(15) -0.065(15) 0.048(14) -0.098(16)
O10 0.182(11) 0.158(10) 0.182(11) 0.007(9) 0.035(9) -0.046(8)
O1W 0.127(11) 0.181(14) 0.157(13) -0.074(11) 0.081(11) -0.016(10)
_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 O7 2.061(10) 3_675 ?
Zn1 O6 2.083(10) 4_676 ?
Zn1 O1W 2.084(12) . ?
Zn1 N1 2.138(14) . ?
Zn1 N2 2.147(13) . ?
Zn1 O1 2.259(10) . ?
Zn1 H1WB 2.1208 . ?
Zn2 O5 1.967(9) 3_565 ?
Zn2 O8 2.000(10) 4_576 ?
Zn2 O4 2.036(13) . ?
Zn2 O1 2.068(9) 2_645 ?
Zn2 O3 2.437(13) . ?
Zn2 O2 2.472(12) 2_645 ?
C1 O2 1.212(18) . ?
C1 O1 1.268(18) . ?
C1 C2 1.40(2) . ?
C2 C7 1.353(19) . ?
C2 C3 1.408(19) . ?
C3 C4 1.36(2) . ?
C3 H3 0.9300 . ?
C4 C5 1.36(3) . ?
C4 C14 1.43(3) . ?
C5 C6 1.44(3) . ?
C5 H5 0.9300 . ?
C6 N3 1.47(2) . ?
C6 C7 1.50(2) . ?
C7 H7 0.9300 . ?
C8 C9 1.38(2) . ?
C8 C13 1.44(2) . ?
C8 N4 1.49(2) . ?
C9 C10 1.379(19) . ?
C9 H9 0.9300 . ?
C10 C11 1.436(18) . ?
C10 C16 1.456(19) . ?
C11 C12 1.391(18) . ?
C11 H11 0.9300 . ?
C12 C13 1.360(19) . ?
C12 C15 1.503(19) . ?
C13 H13 0.9300 . ?
C14 O4 1.13(2) . ?
C14 O3 1.29(3) . ?
C15 O6 1.226(17) . ?
C15 O5 1.268(16) . ?
C16 O7 1.229(16) . ?
C16 O8 1.264(17) . ?
C17 N1 1.26(2) . ?
C17 C18 1.38(2) . ?
C17 H17 0.9300 . ?
C18 C19 1.15(3) . ?
C18 H18 0.9300 . ?
C19 C20 1.43(3) . ?
C19 H19 0.9300 . ?
C20 C28 1.45(2) . ?
C20 C21 1.58(3) . ?
C21 C22 1.32(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.38(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.38(3) . ?
C23 C27 1.46(2) . ?
C24 C25 1.34(3) . ?
C24 H24 0.9300 . ?
C25 C26 1.46(3) . ?
C25 H25 0.9300 . ?
C26 N2 1.31(2) . ?
C26 H26 0.9300 . ?
C27 N2 1.357(19) . ?
C27 C28 1.42(2) . ?
C28 N1 1.340(18) . ?
C29 O9 1.249(17) . ?
C29 N5 1.450(17) . ?
C29 H29 0.9300 . ?
C30 N5 1.492(17) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 N5 1.513(16) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
N3 N4 1.185(19) . ?
N4 O10 1.41(2) . ?
O1 Zn2 2.068(9) 2_655 ?
O2 Zn2 2.472(12) 2_655 ?
O5 Zn2 1.967(9) 3_565 ?
O6 Zn1 2.083(10) 4_475 ?
O7 Zn1 2.061(10) 3_675 ?
O8 Zn2 2.000(10) 4_575 ?
O1W H1WA 0.8502 . ?
O1W H1WB 0.8500 . ?
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
O7 Zn1 O6 100.6(4) 3_675 4_676 ?
O7 Zn1 O1W 96.8(5) 3_675 . ?
O6 Zn1 O1W 85.7(5) 4_676 . ?
O7 Zn1 N1 91.7(5) 3_675 . ?
O6 Zn1 N1 167.5(5) 4_676 . ?
O1W Zn1 N1 91.1(5) . . ?
O7 Zn1 N2 167.5(5) 3_675 . ?
O6 Zn1 N2 90.0(5) 4_676 . ?
O1W Zn1 N2 90.5(5) . . ?
N1 Zn1 N2 78.0(6) . . ?
O7 Zn1 O1 85.4(4) 3_675 . ?
O6 Zn1 O1 90.8(4) 4_676 . ?
O1W Zn1 O1 176.2(5) . . ?
N1 Zn1 O1 92.0(4) . . ?
N2 Zn1 O1 87.9(4) . . ?
O7 Zn1 H1WB 76.3 3_675 . ?
O6 Zn1 H1WB 100.3 4_676 . ?
O1W Zn1 H1WB 23.3 . . ?
N1 Zn1 H1WB 80.9 . . ?
N2 Zn1 H1WB 108.5 . . ?
O1 Zn1 H1WB 160.0 . . ?
O5 Zn2 O8 99.2(4) 3_565 4_576 ?
O5 Zn2 O4 103.1(5) 3_565 . ?
O8 Zn2 O4 105.7(5) 4_576 . ?
O5 Zn2 O1 114.7(4) 3_565 2_645 ?
O8 Zn2 O1 97.7(4) 4_576 2_645 ?
O4 Zn2 O1 131.3(5) . 2_645 ?
O5 Zn2 O3 156.8(5) 3_565 . ?
O8 Zn2 O3 94.7(5) 4_576 . ?
O4 Zn2 O3 55.0(6) . . ?
O1 Zn2 O3 81.3(5) 2_645 . ?
O5 Zn2 O2 93.0(4) 3_565 2_645 ?
O8 Zn2 O2 152.4(4) 4_576 2_645 ?
O4 Zn2 O2 95.4(5) . 2_645 ?
O1 Zn2 O2 54.6(4) 2_645 2_645 ?
O3 Zn2 O2 82.8(4) . 2_645 ?
O2 C1 O1 117.0(16) . . ?
O2 C1 C2 123.9(17) . . ?
O1 C1 C2 118.7(16) . . ?
C7 C2 C1 123.2(15) . . ?
C7 C2 C3 117.8(14) . . ?
C1 C2 C3 119.0(15) . . ?
C4 C3 C2 125.8(16) . . ?
C4 C3 H3 117.1 . . ?
C2 C3 H3 117.1 . . ?
C5 C4 C3 118.8(17) . . ?
C5 C4 C14 118(2) . . ?
C3 C4 C14 123(2) . . ?
C4 C5 C6 119.6(18) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C5 C6 N3 114.0(19) . . ?
C5 C6 C7 118.8(16) . . ?
N3 C6 C7 126.5(19) . . ?
C2 C7 C6 118.7(14) . . ?
C2 C7 H7 120.7 . . ?
C6 C7 H7 120.7 . . ?
C9 C8 C13 120.7(16) . . ?
C9 C8 N4 118.3(17) . . ?
C13 C8 N4 121.0(16) . . ?
C8 C9 C10 119.8(15) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
C9 C10 C11 119.0(13) . . ?
C9 C10 C16 120.5(14) . . ?
C11 C10 C16 120.3(14) . . ?
C12 C11 C10 120.9(14) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C13 C12 C11 119.4(13) . . ?
C13 C12 C15 122.4(14) . . ?
C11 C12 C15 118.0(14) . . ?
C12 C13 C8 119.8(14) . . ?
C12 C13 H13 120.1 . . ?
C8 C13 H13 120.1 . . ?
O4 C14 O3 120(2) . . ?
O4 C14 C4 124(3) . . ?
O3 C14 C4 116(2) . . ?
O6 C15 O5 126.2(14) . . ?
O6 C15 C12 118.6(14) . . ?
O5 C15 C12 115.1(14) . . ?
O7 C16 O8 125.1(15) . . ?
O7 C16 C10 119.6(15) . . ?
O8 C16 C10 115.4(13) . . ?
N1 C17 C18 124(2) . . ?
N1 C17 H17 118.1 . . ?
C18 C17 H17 118.1 . . ?
C19 C18 C17 125(3) . . ?
C19 C18 H18 117.3 . . ?
C17 C18 H18 117.3 . . ?
C18 C19 C20 118(2) . . ?
C18 C19 H19 121.0 . . ?
C20 C19 H19 121.0 . . ?
C19 C20 C28 115.9(17) . . ?
C19 C20 C21 133(2) . . ?
C28 C20 C21 111.2(18) . . ?
C22 C21 C20 124(2) . . ?
C22 C21 H21 117.8 . . ?
C20 C21 H21 117.8 . . ?
C21 C22 C23 122(2) . . ?
C21 C22 H22 118.9 . . ?
C23 C22 H22 118.9 . . ?
C22 C23 C24 121(2) . . ?
C22 C23 C27 119(2) . . ?
C24 C23 C27 120(2) . . ?
C25 C24 C23 119(2) . . ?
C25 C24 H24 120.7 . . ?
C23 C24 H24 120.7 . . ?
C24 C25 C26 119(2) . . ?
C24 C25 H25 120.3 . . ?
C26 C25 H25 120.3 . . ?
N2 C26 C25 123.1(18) . . ?
N2 C26 H26 118.5 . . ?
C25 C26 H26 118.5 . . ?
N2 C27 C28 118.5(15) . . ?
N2 C27 C23 120.3(19) . . ?
C28 C27 C23 121.1(18) . . ?
N1 C28 C27 117.6(15) . . ?
N1 C28 C20 120.1(18) . . ?
C27 C28 C20 122.2(16) . . ?
O9 C29 N5 125(2) . . ?
O9 C29 H29 117.6 . . ?
N5 C29 H29 117.6 . . ?
N5 C30 H30A 109.5 . . ?
N5 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
N5 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N5 C31 H31A 109.5 . . ?
N5 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
N5 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C17 N1 C28 116.4(16) . . ?
C17 N1 Zn1 130.0(12) . . ?
C28 N1 Zn1 113.6(12) . . ?
C26 N2 C27 118.5(16) . . ?
C26 N2 Zn1 129.2(13) . . ?
C27 N2 Zn1 112.2(12) . . ?
N4 N3 C6 116.2(19) . . ?
N3 N4 O10 132.2(19) . . ?
N3 N4 C8 119.1(18) . . ?
O10 N4 C8 108.1(16) . . ?
C29 N5 C30 124(2) . . ?
C29 N5 C31 118.0(18) . . ?
C30 N5 C31 118(2) . . ?
C1 O1 Zn2 102.8(10) . 2_655 ?
C1 O1 Zn1 125.5(10) . . ?
Zn2 O1 Zn1 101.6(4) 2_655 . ?
C1 O2 Zn2 84.9(11) . 2_655 ?
C14 O3 Zn2 80.4(14) . . ?
C14 O4 Zn2 104.1(18) . . ?
C15 O5 Zn2 116.1(10) . 3_565 ?
C15 O6 Zn1 149.9(10) . 4_475 ?
C16 O7 Zn1 131.7(11) . 3_675 ?
C16 O8 Zn2 130.4(9) . 4_575 ?
Zn1 O1W H1WA 148.5 . . ?
Zn1 O1W H1WB 80.8 . . ?
H1WA O1W H1WB 70.1 . . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1WB O7 0.85 2.58 3.100(17) 120.2 3_675
_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.295
_refine_diff_density_min         -0.903
_refine_diff_density_rms         0.177


data_1
_database_code_depnum_ccdc_archive 'CCDC 891954'
#TrackingRef '12586_web_deposit_cif_file_2_FeifeiXing_1342150744.complex 3.cif'
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H30 N8 O20 Zn3'
_chemical_formula_weight         1162.85
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           ?
_symmetry_space_group_name_H-M   ?
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
_cell_length_a                   9.5593(13)
_cell_length_b                   10.2131(14)
_cell_length_c                   11.9424(16)
_cell_angle_alpha                110.091(2)
_cell_angle_beta                 99.943(2)
_cell_angle_gamma                95.800(2)
_cell_volume                     1062.2(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?
_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.818
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             588
_exptl_absorpt_coefficient_mu    1.778
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.7175
_exptl_absorpt_correction_T_max  0.7763
_exptl_absorpt_process_details   ?
_exptl_special_details           
;
?
;
_diffrn_ambient_temperature      296(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6715
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_av_sigmaI/netI    0.1493
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.20
_diffrn_reflns_theta_max         27.53
_reflns_number_total             4712
_reflns_number_gt                2330
_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^)+(0.0722P)^2^+0.0100P] 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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4712
_refine_ls_number_parameters     320
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.1288
_refine_ls_R_factor_gt           0.0664
_refine_ls_wR_factor_ref         0.1712
_refine_ls_wR_factor_gt          0.1432
_refine_ls_goodness_of_fit_ref   0.868
_refine_ls_restrained_S_all      0.875
_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 1.0000 0.0000 0.5000 0.0301(3) Uani 1 2 d S . .
Zn2 Zn 0.03414(8) 0.29728(8) 0.73249(7) 0.0308(2) Uani 1 1 d . . .
C1 C 0.7638(7) 0.1740(7) 0.5650(6) 0.0314(15) Uani 1 1 d . . .
C2 C 0.6068(7) 0.1694(6) 0.5188(6) 0.0277(14) Uani 1 1 d . . .
C3 C 0.5169(7) 0.2210(6) 0.5976(6) 0.0282(14) Uani 1 1 d . . .
H3 H 0.5555 0.2645 0.6812 0.034 Uiso 1 1 calc R . .
C4 C 0.3715(7) 0.2086(7) 0.5532(6) 0.0281(14) Uani 1 1 d . . .
C5 C 0.3154(7) 0.1487(8) 0.4278(6) 0.0410(18) Uani 1 1 d . . .
H5 H 0.2184 0.1443 0.3960 0.049 Uiso 1 1 calc R . .
C6 C 0.4055(8) 0.0961(9) 0.3515(6) 0.052(2) Uani 1 1 d . . .
C7 C 0.5491(8) 0.1023(8) 0.3939(6) 0.0451(19) Uani 1 1 d . . .
H7 H 0.6069 0.0626 0.3405 0.054 Uiso 1 1 calc R . .
C8 C 0.2743(7) 0.2554(7) 0.6405(6) 0.0301(15) Uani 1 1 d . . .
C9 C 0.2048(10) -0.0662(9) 0.0352(7) 0.065(3) Uani 1 1 d U . .
C10 C 0.1730(8) -0.2112(8) -0.0189(7) 0.046(2) Uani 1 1 d . . .
H10 H 0.1945 -0.2674 0.0265 0.055 Uiso 1 1 calc R . .
C11 C 0.1091(7) -0.2715(7) -0.1409(6) 0.0343(16) Uani 1 1 d . . .
C12 C 0.0770(7) -0.1854(7) -0.2066(6) 0.0328(16) Uani 1 1 d . . .
H12 H 0.0375 -0.2263 -0.2902 0.039 Uiso 1 1 calc R . .
C13 C 0.1029(7) -0.0400(7) -0.1493(6) 0.0324(16) Uani 1 1 d . . .
C14 C 0.1665(9) 0.0205(7) -0.0274(6) 0.049(2) Uani 1 1 d . . .
H14 H 0.1835 0.1183 0.0126 0.059 Uiso 1 1 calc R . .
C15 C 0.0761(7) -0.4317(7) -0.2060(7) 0.0386(17) Uani 1 1 d . . .
C16 C 0.0573(7) 0.0494(7) -0.2225(6) 0.0324(16) Uani 1 1 d . . .
C17 C 0.2717(10) 0.4273(9) 0.0728(9) 0.064(3) Uani 1 1 d . . .
H17 H 0.1903 0.4567 0.0409 0.076 Uiso 1 1 calc R . .
C18 C 0.2985(9) 0.4440(8) 0.1900(7) 0.055(2) Uani 1 1 d . . .
H18 H 0.2368 0.4842 0.2393 0.066 Uiso 1 1 calc R . .
C19 C 0.4214(9) 0.4002(8) 0.2383(8) 0.054(2) Uani 1 1 d . . .
C20 C 0.5092(10) 0.3399(10) 0.1617(10) 0.072(3) Uani 1 1 d . . .
H20 H 0.5914 0.3098 0.1912 0.086 Uiso 1 1 calc R . .
C21 C 0.4730(11) 0.3250(10) 0.0407(9) 0.073(3) Uani 1 1 d . . .
H21 H 0.5303 0.2831 -0.0123 0.088 Uiso 1 1 calc R . .
N3 N 0.3566(9) 0.3702(8) -0.0006(7) 0.076(2) Uani 1 1 d . . .
H3A H 0.3360 0.3623 -0.0759 0.091 Uiso 1 1 calc R . .
N4 N 0.4543(9) 0.4221(8) 0.3581(7) 0.081(2) Uani 1 1 d . . .
H4A H 0.5315 0.3984 0.3885 0.097 Uiso 1 1 calc R . .
H4B H 0.3981 0.4599 0.4043 0.097 Uiso 1 1 calc R . .
O1 O 0.8258(5) 0.0939(5) 0.4930(4) 0.0401(12) Uani 1 1 d . . .
O2 O 0.8231(5) 0.2594(5) 0.6720(4) 0.0412(12) Uani 1 1 d . . .
O3 O 0.1366(4) 0.2157(4) 0.5982(4) 0.0317(11) Uani 1 1 d . . .
O4 O 0.3267(5) 0.3293(5) 0.7487(4) 0.0498(14) Uani 1 1 d . . .
O5 O 0.0812(5) -0.5050(4) -0.1421(4) 0.0364(11) Uani 1 1 d . . .
O6 O 0.0425(6) -0.4834(5) -0.3209(4) 0.0511(14) Uani 1 1 d . . .
O7 O 0.0033(5) -0.0112(5) -0.3322(4) 0.0344(11) Uani 1 1 d . . .
O8 O 0.0790(5) 0.1825(5) -0.1646(4) 0.0382(12) Uani 1 1 d . . .
O1W O 0.2233(5) 0.5252(5) 0.5028(4) 0.094(2) Uani 1 1 d . . .
H1WA H 0.1851 0.5500 0.5645 0.113 Uiso 1 1 d R . .
H1WB H 0.1426 0.4957 0.4517 0.113 Uiso 1 1 d R . .
N2 N 0.3579(5) 0.0030(5) 0.2170(4) 0.091(3) Uani 1 1 d RU . .
N1 N 0.2443(5) 0.0272(5) 0.1774(4) 0.090(3) Uani 1 1 d RU . .
O9 O 0.4261(8) -0.0922(7) 0.1670(6) 0.089(2) Uiso 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
Zn1 0.0303(6) 0.0328(7) 0.0265(6) 0.0084(5) 0.0073(5) 0.0102(5)
Zn2 0.0293(5) 0.0275(5) 0.0322(5) 0.0070(3) 0.0054(3) 0.0067(3)
C1 0.035(4) 0.032(4) 0.031(4) 0.015(3) 0.011(3) 0.006(3)
C2 0.031(4) 0.021(3) 0.026(3) 0.005(3) 0.005(3) 0.002(3)
C3 0.031(4) 0.025(4) 0.024(3) 0.006(3) 0.001(3) 0.002(3)
C4 0.026(4) 0.031(4) 0.025(3) 0.010(3) 0.004(3) 0.000(3)
C5 0.026(4) 0.055(5) 0.036(4) 0.017(4) -0.002(3) -0.003(3)
C6 0.038(5) 0.081(6) 0.018(4) 0.002(4) 0.003(3) -0.010(4)
C7 0.040(5) 0.050(5) 0.035(4) 0.003(4) 0.014(3) -0.001(4)
C8 0.030(4) 0.025(4) 0.037(4) 0.015(3) 0.004(3) 0.006(3)
C9 0.100(7) 0.046(5) 0.038(4) 0.020(4) -0.008(4) -0.018(5)
C10 0.056(5) 0.043(5) 0.038(4) 0.025(4) -0.010(4) 0.000(4)
C11 0.033(4) 0.027(4) 0.035(4) 0.006(3) 0.000(3) -0.001(3)
C12 0.044(4) 0.030(4) 0.022(3) 0.009(3) 0.004(3) 0.010(3)
C13 0.038(4) 0.031(4) 0.026(4) 0.010(3) 0.004(3) 0.004(3)
C14 0.086(6) 0.024(4) 0.026(4) 0.006(3) 0.003(4) -0.010(4)
C15 0.036(4) 0.033(4) 0.048(5) 0.015(4) 0.007(3) 0.008(3)
C16 0.032(4) 0.033(4) 0.029(4) 0.007(3) 0.010(3) 0.002(3)
C17 0.072(7) 0.051(6) 0.061(6) 0.020(5) -0.002(5) 0.006(5)
C18 0.067(6) 0.041(5) 0.048(5) 0.011(4) 0.002(4) 0.013(4)
C19 0.066(6) 0.041(5) 0.047(5) 0.012(4) 0.002(4) 0.002(4)
C20 0.050(6) 0.077(7) 0.082(7) 0.016(6) 0.020(5) 0.021(5)
C21 0.056(6) 0.084(7) 0.059(6) 0.005(5) 0.013(5) 0.000(5)
N3 0.082(6) 0.081(6) 0.044(5) 0.009(4) 0.008(4) -0.018(5)
N4 0.096(7) 0.092(6) 0.058(5) 0.031(5) 0.009(5) 0.036(5)
O1 0.031(3) 0.044(3) 0.042(3) 0.010(2) 0.008(2) 0.016(2)
O2 0.026(3) 0.040(3) 0.044(3) 0.002(2) 0.000(2) 0.004(2)
O3 0.025(2) 0.034(3) 0.033(3) 0.008(2) 0.006(2) 0.005(2)
O4 0.039(3) 0.061(4) 0.032(3) -0.003(3) 0.011(2) -0.001(2)
O5 0.047(3) 0.021(3) 0.041(3) 0.013(2) 0.002(2) 0.006(2)
O6 0.077(4) 0.030(3) 0.036(3) 0.003(2) 0.007(3) 0.010(3)
O7 0.037(3) 0.034(3) 0.025(2) 0.008(2) -0.001(2) -0.001(2)
O8 0.054(3) 0.026(3) 0.030(3) 0.008(2) 0.007(2) 0.006(2)
O1W 0.066(5) 0.152(7) 0.078(5) 0.059(5) 0.015(4) 0.022(4)
N2 0.048(5) 0.126(8) 0.119(7) 0.058(6) 0.035(5) 0.031(5)
N1 0.127(7) 0.119(7) 0.075(5) 0.069(5) 0.056(5) 0.068(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 O1 2.007(4) 2_756 ?
Zn1 O1 2.007(4) . ?
Zn1 O7 2.041(4) 2_655 ?
Zn1 O7 2.041(4) 1_656 ?
Zn1 O3 2.247(4) 1_655 ?
Zn1 O3 2.247(4) 2_656 ?
Zn2 O2 1.972(4) 1_455 ?
Zn2 O8 1.994(5) 1_556 ?
Zn2 O5 2.008(4) 1_566 ?
Zn2 O3 2.004(4) . ?
Zn2 C15 2.577(7) 1_566 ?
C1 O1 1.245(7) . ?
C1 O2 1.264(7) . ?
C1 C2 1.496(9) . ?
C2 C3 1.390(8) . ?
C2 C7 1.392(9) . ?
C3 C4 1.376(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.390(9) . ?
C4 C8 1.503(9) . ?
C5 C6 1.374(9) . ?
C5 H5 0.9300 . ?
C6 C7 1.366(9) . ?
C6 N2 1.518(8) . ?
C7 H7 0.9300 . ?
C8 O4 1.233(7) . ?
C8 O3 1.294(7) . ?
C9 C10 1.373(10) . ?
C9 C14 1.379(10) . ?
C9 N1 1.590(9) . ?
C10 C11 1.370(9) . ?
C10 H10 0.9300 . ?
C11 C12 1.388(9) . ?
C11 C15 1.523(9) . ?
C12 C13 1.380(8) . ?
C12 H12 0.9300 . ?
C13 C14 1.368(9) . ?
C13 C16 1.511(9) . ?
C14 H14 0.9300 . ?
C15 O5 1.238(8) . ?
C15 O6 1.258(8) . ?
C15 Zn2 2.577(7) 1_544 ?
C16 O7 1.229(7) . ?
C16 O8 1.272(7) . ?
C17 N3 1.325(11) . ?
C17 C18 1.326(11) . ?
C17 H17 0.9300 . ?
C18 C19 1.402(10) . ?
C18 H18 0.9300 . ?
C19 N4 1.344(10) . ?
C19 C20 1.379(11) . ?
C20 C21 1.376(13) . ?
C20 H20 0.9300 . ?
C21 N3 1.329(11) . ?
C21 H21 0.9300 . ?
N3 H3A 0.8600 . ?
N4 H4A 0.8600 . ?
N4 H4B 0.8600 . ?
O2 Zn2 1.972(4) 1_655 ?
O3 Zn1 2.247(4) 1_455 ?
O5 Zn2 2.008(4) 1_544 ?
O7 Zn1 2.041(4) 1_454 ?
O8 Zn2 1.994(5) 1_554 ?
O1W H1WA 0.8499 . ?
O1W H1WB 0.8501 . ?
N2 N1 1.1921 . ?
N2 O9 1.261(7) . ?
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 Zn1 O1 180.000(1) 2_756 . ?
O1 Zn1 O7 96.14(18) 2_756 2_655 ?
O1 Zn1 O7 83.86(18) . 2_655 ?
O1 Zn1 O7 83.86(18) 2_756 1_656 ?
O1 Zn1 O7 96.14(18) . 1_656 ?
O7 Zn1 O7 180.0(2) 2_655 1_656 ?
O1 Zn1 O3 91.50(17) 2_756 1_655 ?
O1 Zn1 O3 88.50(17) . 1_655 ?
O7 Zn1 O3 92.74(16) 2_655 1_655 ?
O7 Zn1 O3 87.26(16) 1_656 1_655 ?
O1 Zn1 O3 88.50(17) 2_756 2_656 ?
O1 Zn1 O3 91.50(17) . 2_656 ?
O7 Zn1 O3 87.26(16) 2_655 2_656 ?
O7 Zn1 O3 92.74(16) 1_656 2_656 ?
O3 Zn1 O3 180.00(15) 1_655 2_656 ?
O2 Zn2 O8 107.3(2) 1_455 1_556 ?
O2 Zn2 O5 105.58(18) 1_455 1_566 ?
O8 Zn2 O5 101.87(18) 1_556 1_566 ?
O2 Zn2 O3 112.05(18) 1_455 . ?
O8 Zn2 O3 101.62(18) 1_556 . ?
O5 Zn2 O3 126.53(19) 1_566 . ?
O2 Zn2 C15 98.4(2) 1_455 1_566 ?
O8 Zn2 C15 129.3(2) 1_556 1_566 ?
O5 Zn2 C15 28.0(2) 1_566 1_566 ?
O3 Zn2 C15 108.2(2) . 1_566 ?
O1 C1 O2 125.3(6) . . ?
O1 C1 C2 116.6(6) . . ?
O2 C1 C2 118.1(6) . . ?
C3 C2 C7 119.8(6) . . ?
C3 C2 C1 121.9(6) . . ?
C7 C2 C1 118.2(6) . . ?
C4 C3 C2 120.7(6) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C3 C4 C5 119.4(6) . . ?
C3 C4 C8 119.9(6) . . ?
C5 C4 C8 120.7(6) . . ?
C6 C5 C4 119.0(6) . . ?
C6 C5 H5 120.5 . . ?
C4 C5 H5 120.5 . . ?
C7 C6 C5 122.6(7) . . ?
C7 C6 N2 110.9(6) . . ?
C5 C6 N2 125.6(6) . . ?
C6 C7 C2 118.4(6) . . ?
C6 C7 H7 120.8 . . ?
C2 C7 H7 120.8 . . ?
O4 C8 O3 122.2(6) . . ?
O4 C8 C4 119.9(6) . . ?
O3 C8 C4 118.0(6) . . ?
C10 C9 C14 122.2(7) . . ?
C10 C9 N1 127.5(7) . . ?
C14 C9 N1 108.0(6) . . ?
C11 C10 C9 118.8(7) . . ?
C11 C10 H10 120.6 . . ?
C9 C10 H10 120.6 . . ?
C10 C11 C12 119.6(6) . . ?
C10 C11 C15 120.8(6) . . ?
C12 C11 C15 119.6(6) . . ?
C13 C12 C11 120.8(6) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C14 C13 C12 119.7(6) . . ?
C14 C13 C16 121.2(6) . . ?
C12 C13 C16 119.0(6) . . ?
C13 C14 C9 118.8(7) . . ?
C13 C14 H14 120.6 . . ?
C9 C14 H14 120.6 . . ?
O5 C15 O6 123.1(7) . . ?
O5 C15 C11 117.7(6) . . ?
O6 C15 C11 119.1(7) . . ?
O5 C15 Zn2 49.5(3) . 1_544 ?
O6 C15 Zn2 73.6(4) . 1_544 ?
C11 C15 Zn2 167.2(5) . 1_544 ?
O7 C16 O8 125.3(7) . . ?
O7 C16 C13 118.1(6) . . ?
O8 C16 C13 116.6(6) . . ?
N3 C17 C18 122.5(9) . . ?
N3 C17 H17 118.7 . . ?
C18 C17 H17 118.7 . . ?
C17 C18 C19 118.8(9) . . ?
C17 C18 H18 120.6 . . ?
C19 C18 H18 120.6 . . ?
N4 C19 C20 121.5(9) . . ?
N4 C19 C18 119.8(8) . . ?
C20 C19 C18 118.7(8) . . ?
C19 C20 C21 118.9(9) . . ?
C19 C20 H20 120.6 . . ?
C21 C20 H20 120.6 . . ?
N3 C21 C20 120.3(9) . . ?
N3 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C17 N3 C21 120.8(9) . . ?
C17 N3 H3A 119.6 . . ?
C21 N3 H3A 119.6 . . ?
C19 N4 H4A 120.0 . . ?
C19 N4 H4B 120.0 . . ?
H4A N4 H4B 120.0 . . ?
C1 O1 Zn1 138.6(4) . . ?
C1 O2 Zn2 121.5(4) . 1_655 ?
C8 O3 Zn2 109.3(4) . . ?
C8 O3 Zn1 131.7(4) . 1_455 ?
Zn2 O3 Zn1 100.66(18) . 1_455 ?
C15 O5 Zn2 102.5(4) . 1_544 ?
C16 O7 Zn1 143.5(5) . 1_454 ?
C16 O8 Zn2 115.2(4) . 1_554 ?
H1WA O1W H1WB 93.7 . . ?
N1 N2 O9 129.4(4) . . ?
N1 N2 C6 108.3(4) . . ?
O9 N2 C6 121.8(6) . . ?
N2 N1 C9 106.0(4) . . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N3 H3A O4 0.86 1.99 2.835(9) 168.2 1_554
O1W H1WB O6 0.85 2.11 2.931(7) 162.4 2
O1W H1WA O6 0.85 2.17 2.963(7) 154.5 1_566
N4 H4B O1W 0.86 2.23 3.084(9) 170.0 .
N4 H4A O1W 0.86 2.38 3.136(9) 146.6 2_666
_diffrn_measured_fraction_theta_max 0.962
_diffrn_reflns_theta_full        27.53
_diffrn_measured_fraction_theta_full 0.962
_refine_diff_density_max         1.637
_refine_diff_density_min         -1.076
_refine_diff_density_rms         0.122