# Supplementary Material for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2009

data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350

_publ_contact_author_name        'Huai-Ming Hu'
_publ_contact_author_email       CHEMHU1@NWU.EDU.CN

_publ_section_title              
;
Four novel Zn(II)/Cd(II) metal-organic
frameworks constructed from 4'-(4-pyridyl)-4,2':6',4''-terpyridine:
hydrothermal synthesis, crystal structures, and luminescent properties
;
loop_
_publ_author_name
'Huai-Ming Hu'
'Xiao-Li Chen'
'Yi-Qing Shangguan'
'Bao-Cheng Wang'
;
Qing-Ran Wu
;
'Ganglin Xue'
'Meng-Lin Yang'
'Zhen-Hua Yang'

# Attachment 'complex1.cif'

data_nw0282
_database_code_depnum_ccdc_archive 'CCDC 722288'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H14 Cl2 N4 Zn'
_chemical_formula_weight         446.62

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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_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                   8.4268(13)
_cell_length_b                   20.661(3)
_cell_length_c                   11.3627(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.242(2)
_cell_angle_gamma                90.00
_cell_volume                     1946.8(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2647
_cell_measurement_theta_min      2.65
_cell_measurement_theta_max      23.38

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             904
_exptl_absorpt_coefficient_mu    1.548
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7881
_exptl_absorpt_correction_T_max  0.8606
_exptl_absorpt_process_details   sadabs

_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            9519
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_av_sigmaI/netI    0.0348
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.97
_diffrn_reflns_theta_max         25.05
_reflns_number_total             3431
_reflns_number_gt                2580
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² 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/[σ²(Fo²)+(0.0243P)²+1.8022P] where P=(Fo²+2Fc²)/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         3431
_refine_ls_number_parameters     244
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0395
_refine_ls_wR_factor_ref         0.0908
_refine_ls_wR_factor_gt          0.0823
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_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 0.71637(5) 0.78676(2) 0.41830(4) 0.06297(17) Uani 1 1 d . . .
Cl1 Cl 0.91489(13) 0.74598(5) 0.33366(9) 0.0750(3) Uani 1 1 d . . .
Cl2 Cl 0.76811(16) 0.84692(5) 0.58131(9) 0.0896(4) Uani 1 1 d . . .
N1 N 0.5760(3) 0.71200(13) 0.4612(2) 0.0536(7) Uani 1 1 d . . .
N2 N 0.2508(3) 0.50709(13) 0.4757(2) 0.0472(6) Uani 1 1 d . . .
N3 N -0.0826(4) 0.33927(14) 0.2186(2) 0.0560(7) Uani 1 1 d . . .
N4 N 0.3232(4) 0.41724(19) 1.0842(3) 0.0732(9) Uani 1 1 d . . .
C1 C 0.5883(5) 0.69463(17) 0.5758(3) 0.0580(9) Uani 1 1 d . . .
H1 H 0.6507 0.7201 0.6339 0.070 Uiso 1 1 calc R . .
C2 C 0.5132(4) 0.64088(16) 0.6119(3) 0.0545(9) Uani 1 1 d . . .
H2 H 0.5266 0.6306 0.6928 0.065 Uiso 1 1 calc R . .
C3 C 0.4178(4) 0.60198(15) 0.5288(3) 0.0432(7) Uani 1 1 d . . .
C4 C 0.4043(5) 0.62033(18) 0.4101(3) 0.0620(10) Uani 1 1 d . . .
H4 H 0.3417 0.5960 0.3503 0.074 Uiso 1 1 calc R . .
C5 C 0.4834(5) 0.6744(2) 0.3808(3) 0.0696(11) Uani 1 1 d . . .
H5 H 0.4721 0.6855 0.3004 0.084 Uiso 1 1 calc R . .
C6 C 0.3363(4) 0.54332(15) 0.5639(3) 0.0420(7) Uani 1 1 d . . .
C7 C 0.3464(4) 0.52636(15) 0.6828(3) 0.0434(7) Uani 1 1 d . . .
H7 H 0.4064 0.5518 0.7422 0.052 Uiso 1 1 calc R . .
C8 C 0.2680(4) 0.47204(15) 0.7140(3) 0.0452(8) Uani 1 1 d . . .
C9 C 0.1801(4) 0.43549(15) 0.6231(3) 0.0437(7) Uani 1 1 d . . .
H9 H 0.1256 0.3987 0.6413 0.052 Uiso 1 1 calc R . .
C10 C 0.1734(4) 0.45356(14) 0.5054(3) 0.0410(7) Uani 1 1 d . . .
C11 C -0.0890(5) 0.32598(17) 0.3326(3) 0.0598(10) Uani 1 1 d . . .
H11 H -0.1504 0.2908 0.3490 0.072 Uiso 1 1 calc R . .
C12 C -0.0099(4) 0.36144(16) 0.4266(3) 0.0534(9) Uani 1 1 d . . .
H12 H -0.0177 0.3501 0.5046 0.064 Uiso 1 1 calc R . .
C13 C 0.0818(4) 0.41438(15) 0.4054(3) 0.0423(7) Uani 1 1 d . . .
C14 C 0.0872(4) 0.42917(19) 0.2876(3) 0.0606(10) Uani 1 1 d . . .
H14 H 0.1459 0.4647 0.2689 0.073 Uiso 1 1 calc R . .
C15 C 0.0043(5) 0.3906(2) 0.1979(3) 0.0664(11) Uani 1 1 d . . .
H15 H 0.0094 0.4009 0.1190 0.080 Uiso 1 1 calc R . .
C16 C 0.3139(5) 0.4784(2) 1.0493(3) 0.0677(11) Uani 1 1 d . . .
H16 H 0.3209 0.5100 1.1082 0.081 Uiso 1 1 calc R . .
C17 C 0.2944(4) 0.49873(18) 0.9320(3) 0.0572(9) Uani 1 1 d . . .
H17 H 0.2913 0.5426 0.9136 0.069 Uiso 1 1 calc R . .
C18 C 0.2796(4) 0.45275(16) 0.8420(3) 0.0473(8) Uani 1 1 d . . .
C19 C 0.2827(5) 0.38834(18) 0.8764(3) 0.0644(10) Uani 1 1 d . . .
H19 H 0.2693 0.3554 0.8196 0.077 Uiso 1 1 calc R . .
C20 C 0.3065(5) 0.3742(2) 0.9978(4) 0.0749(12) Uani 1 1 d . . .
H20 H 0.3108 0.3307 1.0197 0.090 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N1 2.056(3) . ?
Zn1 N3 2.060(3) 2 ?
Zn1 Cl2 2.2088(12) . ?
Zn1 Cl1 2.2373(12) . ?
N1 C1 1.336(4) . ?
N1 C5 1.340(4) . ?
N2 C6 1.352(4) . ?
N2 C10 1.357(4) . ?
N3 C15 1.332(5) . ?
N3 C11 1.335(4) . ?
N3 Zn1 2.060(3) 2_545 ?
N4 C20 1.314(5) . ?
N4 C16 1.323(5) . ?
C1 C2 1.376(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.384(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.386(4) . ?
C3 C6 1.482(4) . ?
C4 C5 1.371(5) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C7 1.383(4) . ?
C7 C8 1.380(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.384(4) . ?
C8 C18 1.494(4) . ?
C9 C10 1.380(4) . ?
C9 H9 0.9300 . ?
C10 C13 1.493(4) . ?
C11 C12 1.367(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.385(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.381(4) . ?
C14 C15 1.382(5) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.379(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.385(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.386(5) . ?
C19 C20 1.390(5) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Zn1 N3 108.31(11) . 2 ?
N1 Zn1 Cl2 105.07(8) . . ?
N3 Zn1 Cl2 109.67(9) 2 . ?
N1 Zn1 Cl1 108.96(9) . . ?
N3 Zn1 Cl1 102.96(9) 2 . ?
Cl2 Zn1 Cl1 121.41(5) . . ?
C1 N1 C5 116.4(3) . . ?
C1 N1 Zn1 119.0(2) . . ?
C5 N1 Zn1 124.3(2) . . ?
C6 N2 C10 119.0(3) . . ?
C15 N3 C11 116.9(3) . . ?
C15 N3 Zn1 122.0(2) . 2_545 ?
C11 N3 Zn1 120.9(3) . 2_545 ?
C20 N4 C16 115.5(3) . . ?
N1 C1 C2 123.1(3) . . ?
N1 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
C1 C2 C3 120.5(3) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 H2 119.8 . . ?
C2 C3 C4 116.3(3) . . ?
C2 C3 C6 122.1(3) . . ?
C4 C3 C6 121.6(3) . . ?
C5 C4 C3 120.0(3) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
N1 C5 C4 123.8(3) . . ?
N1 C5 H5 118.1 . . ?
C4 C5 H5 118.1 . . ?
N2 C6 C7 121.0(3) . . ?
N2 C6 C3 117.7(3) . . ?
C7 C6 C3 121.3(3) . . ?
C8 C7 C6 120.5(3) . . ?
C8 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C7 C8 C9 118.0(3) . . ?
C7 C8 C18 121.0(3) . . ?
C9 C8 C18 121.0(3) . . ?
C10 C9 C8 120.0(3) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
N2 C10 C9 121.5(3) . . ?
N2 C10 C13 117.4(3) . . ?
C9 C10 C13 121.1(3) . . ?
N3 C11 C12 123.4(3) . . ?
N3 C11 H11 118.3 . . ?
C12 C11 H11 118.3 . . ?
C11 C12 C13 119.8(3) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C14 C13 C12 117.3(3) . . ?
C14 C13 C10 121.0(3) . . ?
C12 C13 C10 121.7(3) . . ?
C13 C14 C15 119.2(3) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 H14 120.4 . . ?
N3 C15 C14 123.4(3) . . ?
N3 C15 H15 118.3 . . ?
C14 C15 H15 118.3 . . ?
N4 C16 C17 124.9(4) . . ?
N4 C16 H16 117.6 . . ?
C17 C16 H16 117.6 . . ?
C16 C17 C18 119.0(3) . . ?
C16 C17 H17 120.5 . . ?
C18 C17 H17 120.5 . . ?
C17 C18 C19 117.1(3) . . ?
C17 C18 C8 121.2(3) . . ?
C19 C18 C8 121.7(3) . . ?
C18 C19 C20 118.3(4) . . ?
C18 C19 H19 120.8 . . ?
C20 C19 H19 120.8 . . ?
N4 C20 C19 125.2(4) . . ?
N4 C20 H20 117.4 . . ?
C19 C20 H20 117.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N3 Zn1 N1 C1 -142.9(3) 2 . . . ?
Cl2 Zn1 N1 C1 -25.7(3) . . . . ?
Cl1 Zn1 N1 C1 105.8(3) . . . . ?
N3 Zn1 N1 C5 44.4(3) 2 . . . ?
Cl2 Zn1 N1 C5 161.5(3) . . . . ?
Cl1 Zn1 N1 C5 -66.9(3) . . . . ?
C5 N1 C1 C2 0.8(6) . . . . ?
Zn1 N1 C1 C2 -172.6(3) . . . . ?
N1 C1 C2 C3 -0.7(6) . . . . ?
C1 C2 C3 C4 0.2(5) . . . . ?
C1 C2 C3 C6 179.3(3) . . . . ?
C2 C3 C4 C5 0.1(5) . . . . ?
C6 C3 C4 C5 -179.0(3) . . . . ?
C1 N1 C5 C4 -0.4(6) . . . . ?
Zn1 N1 C5 C4 172.5(3) . . . . ?
C3 C4 C5 N1 0.0(6) . . . . ?
C10 N2 C6 C7 0.3(4) . . . . ?
C10 N2 C6 C3 -179.2(3) . . . . ?
C2 C3 C6 N2 -177.5(3) . . . . ?
C4 C3 C6 N2 1.5(5) . . . . ?
C2 C3 C6 C7 2.9(5) . . . . ?
C4 C3 C6 C7 -178.0(3) . . . . ?
N2 C6 C7 C8 -0.4(5) . . . . ?
C3 C6 C7 C8 179.1(3) . . . . ?
C6 C7 C8 C9 0.1(5) . . . . ?
C6 C7 C8 C18 179.2(3) . . . . ?
C7 C8 C9 C10 0.3(5) . . . . ?
C18 C8 C9 C10 -178.8(3) . . . . ?
C6 N2 C10 C9 0.1(4) . . . . ?
C6 N2 C10 C13 -179.3(3) . . . . ?
C8 C9 C10 N2 -0.4(5) . . . . ?
C8 C9 C10 C13 178.9(3) . . . . ?
C15 N3 C11 C12 -1.0(5) . . . . ?
Zn1 N3 C11 C12 -176.3(3) 2_545 . . . ?
N3 C11 C12 C13 0.4(6) . . . . ?
C11 C12 C13 C14 0.6(5) . . . . ?
C11 C12 C13 C10 -178.5(3) . . . . ?
N2 C10 C13 C14 5.3(4) . . . . ?
C9 C10 C13 C14 -174.0(3) . . . . ?
N2 C10 C13 C12 -175.6(3) . . . . ?
C9 C10 C13 C12 5.1(5) . . . . ?
C12 C13 C14 C15 -0.9(5) . . . . ?
C10 C13 C14 C15 178.2(3) . . . . ?
C11 N3 C15 C14 0.6(6) . . . . ?
Zn1 N3 C15 C14 175.9(3) 2_545 . . . ?
C13 C14 C15 N3 0.3(6) . . . . ?
C20 N4 C16 C17 -2.5(6) . . . . ?
N4 C16 C17 C18 1.5(6) . . . . ?
C16 C17 C18 C19 1.1(5) . . . . ?
C16 C17 C18 C8 -176.4(3) . . . . ?
C7 C8 C18 C17 32.4(5) . . . . ?
C9 C8 C18 C17 -148.5(3) . . . . ?
C7 C8 C18 C19 -144.9(3) . . . . ?
C9 C8 C18 C19 34.2(5) . . . . ?
C17 C18 C19 C20 -2.4(5) . . . . ?
C8 C18 C19 C20 175.0(3) . . . . ?
C16 N4 C20 C19 1.0(6) . . . . ?
C18 C19 C20 N4 1.5(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.377
_refine_diff_density_min         -0.308
_refine_diff_density_rms         0.049

# Attachment 'complex2.cif'

data_nw0237
_database_code_depnum_ccdc_archive 'CCDC 722289'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H30 N8 O9 Zn2'
_chemical_formula_weight         945.50

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   C2/c

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

_cell_length_a                   26.694(7)
_cell_length_b                   9.283(3)
_cell_length_c                   17.354(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.759(4)
_cell_angle_gamma                90.00
_cell_volume                     4194(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3403
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      25.50

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1928
_exptl_absorpt_coefficient_mu    1.211
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7280
_exptl_absorpt_correction_T_max  0.8299
_exptl_absorpt_process_details   sadabs

_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 0
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            10026
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_av_sigmaI/netI    0.0344
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.33
_diffrn_reflns_theta_max         25.05
_reflns_number_total             3687
_reflns_number_gt                2831
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² 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/[σ²(Fo²)+(0.0690P)²+2.9105P] where P=(Fo²+2Fc²)/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         3687
_refine_ls_number_parameters     298
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0406
_refine_ls_wR_factor_ref         0.1259
_refine_ls_wR_factor_gt          0.1164
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_restrained_S_all      1.092
_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 0.046435(12) 0.24713(3) 0.06042(2) 0.04029(16) Uani 1 1 d . . .
N1 N 0.12184(10) 0.3137(3) 0.04794(15) 0.0473(6) Uani 1 1 d . . .
N2 N 0.29583(9) 0.5312(3) 0.08534(15) 0.0452(6) Uani 1 1 d . . .
N3 N 0.42635(9) 0.6911(3) 0.31782(15) 0.0435(6) Uani 1 1 d . . .
N4 N 0.32395(19) 0.8748(4) -0.2669(2) 0.0903(12) Uani 1 1 d . . .
O1 O 0.02414(9) 0.4457(2) 0.09759(12) 0.0535(6) Uani 1 1 d . . .
O2 O -0.01440(9) 0.6495(2) 0.05138(12) 0.0525(6) Uani 1 1 d . . .
O3 O -0.02455(7) 0.1428(2) 0.04582(13) 0.0479(5) Uani 1 1 d . . .
O4 O -0.06381(7) -0.0540(2) -0.01035(13) 0.0467(5) Uani 1 1 d . . .
C1 C 0.13213(13) 0.3261(5) -0.0237(2) 0.0654(11) Uani 1 1 d . . .
H1 H 0.1077 0.2936 -0.0670 0.078 Uiso 1 1 calc R . .
C2 C 0.17661(13) 0.3839(5) -0.0371(2) 0.0659(11) Uani 1 1 d . . .
H2 H 0.1817 0.3905 -0.0883 0.079 Uiso 1 1 calc R . .
C3 C 0.21410(11) 0.4327(3) 0.02630(17) 0.0425(7) Uani 1 1 d . . .
C4 C 0.20456(12) 0.4127(4) 0.10038(18) 0.0507(8) Uani 1 1 d . . .
H4 H 0.2294 0.4375 0.1450 0.061 Uiso 1 1 calc R . .
C5 C 0.15832(12) 0.3559(4) 0.10866(19) 0.0499(8) Uani 1 1 d . . .
H5 H 0.1524 0.3467 0.1593 0.060 Uiso 1 1 calc R . .
C6 C 0.26111(11) 0.5109(4) 0.01758(17) 0.0423(7) Uani 1 1 d . . .
C7 C 0.26720(11) 0.5680(3) -0.05328(17) 0.0430(7) Uani 1 1 d . . .
H7 H 0.2427 0.5503 -0.0994 0.052 Uiso 1 1 calc R . .
C8 C 0.30997(12) 0.6519(3) -0.05556(18) 0.0437(7) Uani 1 1 d . . .
C9 C 0.34600(11) 0.6718(3) 0.01526(17) 0.0438(7) Uani 1 1 d . . .
H9 H 0.3754 0.7261 0.0163 0.053 Uiso 1 1 calc R . .
C10 C 0.33760(11) 0.6102(3) 0.08392(17) 0.0425(7) Uani 1 1 d . . .
C11 C 0.39467(14) 0.5791(4) 0.3007(2) 0.0580(9) Uani 1 1 d . . .
H11 H 0.3910 0.5183 0.3417 0.070 Uiso 1 1 calc R . .
C12 C 0.36711(14) 0.5482(4) 0.2260(2) 0.0598(9) Uani 1 1 d . . .
H12 H 0.3453 0.4689 0.2177 0.072 Uiso 1 1 calc R . .
C13 C 0.37171(11) 0.6342(3) 0.16362(17) 0.0422(7) Uani 1 1 d . . .
C14 C 0.40624(13) 0.7478(4) 0.1804(2) 0.0521(9) Uani 1 1 d . . .
H14 H 0.4120 0.8070 0.1400 0.063 Uiso 1 1 calc R . .
C15 C 0.43165(13) 0.7720(4) 0.2568(2) 0.0514(9) Uani 1 1 d . . .
H15 H 0.4541 0.8499 0.2668 0.062 Uiso 1 1 calc R . .
C16 C 0.2796(2) 0.8255(5) -0.2558(2) 0.0845(14) Uani 1 1 d . . .
H16 H 0.2505 0.8427 -0.2953 0.101 Uiso 1 1 calc R . .
C17 C 0.27323(18) 0.7511(4) -0.1903(2) 0.0623(10) Uani 1 1 d . . .
H17 H 0.2408 0.7193 -0.1866 0.075 Uiso 1 1 calc R . .
C18 C 0.31538(14) 0.7238(4) -0.13008(19) 0.0483(8) Uani 1 1 d . . .
C19 C 0.36259(15) 0.7697(4) -0.1416(2) 0.0577(9) Uani 1 1 d . . .
H19 H 0.3924 0.7505 -0.1039 0.069 Uiso 1 1 calc R . .
C20 C 0.3649(2) 0.8441(5) -0.2094(3) 0.0789(13) Uani 1 1 d . . .
H20 H 0.3969 0.8748 -0.2156 0.095 Uiso 1 1 calc R . .
C21 C 0.00268(11) 0.5281(3) 0.04271(17) 0.0426(7) Uani 1 1 d . . .
C22 C -0.02547(10) 0.0258(3) 0.01032(17) 0.0379(7) Uani 1 1 d . . .
O5 O 1.0117(10) 0.835(2) 0.1892(11) 0.212(13) Uani 0.25 1 d P . .
O6 O 0.9642(7) 0.590(2) 0.2058(8) 0.142(7) Uani 0.25 1 d P . .


_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 2.083(2) . ?
Zn1 O4 2.088(2) 5 ?
Zn1 O3 2.093(2) . ?
Zn1 N3 2.141(3) 4_545 ?
Zn1 N1 2.162(3) . ?
Zn1 O2 2.164(2) 5_565 ?
N1 C5 1.326(4) . ?
N1 C1 1.337(4) . ?
N2 C10 1.340(4) . ?
N2 C6 1.340(4) . ?
N3 C11 1.332(4) . ?
N3 C15 1.330(4) . ?
N3 Zn1 2.141(3) 4 ?
N4 C16 1.322(6) . ?
N4 C20 1.337(6) . ?
O1 C21 1.256(4) . ?
O2 C21 1.238(4) . ?
O2 Zn1 2.164(2) 5_565 ?
O3 C22 1.247(3) . ?
O4 C22 1.250(3) . ?
O4 Zn1 2.088(2) 5 ?
C1 C2 1.368(5) . ?
C1 H1 0.9300 . ?
C2 C3 1.389(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.377(4) . ?
C3 C6 1.486(4) . ?
C4 C5 1.379(4) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C7 1.381(4) . ?
C7 C8 1.390(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.396(4) . ?
C8 C18 1.490(4) . ?
C9 C10 1.384(4) . ?
C9 H9 0.9300 . ?
C10 C13 1.495(4) . ?
C11 C12 1.372(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.373(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.388(4) . ?
C14 C15 1.368(5) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.371(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.380(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.386(5) . ?
C19 C20 1.377(6) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C21 1.548(6) 5_565 ?
C22 C22 1.556(6) 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
O1 Zn1 O4 173.44(8) . 5 ?
O1 Zn1 O3 97.70(9) . . ?
O4 Zn1 O3 80.27(8) 5 . ?
O1 Zn1 N3 88.11(9) . 4_545 ?
O4 Zn1 N3 98.29(10) 5 4_545 ?
O3 Zn1 N3 96.20(9) . 4_545 ?
O1 Zn1 N1 96.55(10) . . ?
O4 Zn1 N1 84.63(9) 5 . ?
O3 Zn1 N1 163.40(9) . . ?
N3 Zn1 N1 92.73(10) 4_545 . ?
O1 Zn1 O2 78.57(8) . 5_565 ?
O4 Zn1 O2 95.03(9) 5 5_565 ?
O3 Zn1 O2 85.90(9) . 5_565 ?
N3 Zn1 O2 166.68(9) 4_545 5_565 ?
N1 Zn1 O2 88.61(10) . 5_565 ?
C5 N1 C1 116.6(3) . . ?
C5 N1 Zn1 122.8(2) . . ?
C1 N1 Zn1 120.3(2) . . ?
C10 N2 C6 118.5(3) . . ?
C11 N3 C15 115.9(3) . . ?
C11 N3 Zn1 118.0(2) . 4 ?
C15 N3 Zn1 125.2(2) . 4 ?
C16 N4 C20 115.3(4) . . ?
C21 O1 Zn1 114.7(2) . . ?
C21 O2 Zn1 112.22(19) . 5_565 ?
C22 O3 Zn1 112.43(18) . . ?
C22 O4 Zn1 112.65(18) . 5 ?
N1 C1 C2 123.7(3) . . ?
N1 C1 H1 118.1 . . ?
C2 C1 H1 118.1 . . ?
C1 C2 C3 119.6(3) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 H2 120.2 . . ?
C4 C3 C2 116.5(3) . . ?
C4 C3 C6 119.7(3) . . ?
C2 C3 C6 123.7(3) . . ?
C3 C4 C5 120.2(3) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
N1 C5 C4 123.2(3) . . ?
N1 C5 H5 118.4 . . ?
C4 C5 H5 118.4 . . ?
N2 C6 C7 122.2(3) . . ?
N2 C6 C3 114.5(3) . . ?
C7 C6 C3 123.1(3) . . ?
C6 C7 C8 120.0(3) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
C7 C8 C9 117.4(3) . . ?
C7 C8 C18 120.9(3) . . ?
C9 C8 C18 121.7(3) . . ?
C10 C9 C8 119.5(3) . . ?
C10 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
N2 C10 C9 122.4(3) . . ?
N2 C10 C13 113.8(3) . . ?
C9 C10 C13 123.6(3) . . ?
N3 C11 C12 123.7(3) . . ?
N3 C11 H11 118.1 . . ?
C12 C11 H11 118.1 . . ?
C11 C12 C13 120.1(3) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C12 C13 C14 116.5(3) . . ?
C12 C13 C10 120.1(3) . . ?
C14 C13 C10 123.2(3) . . ?
C15 C14 C13 119.5(3) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
N3 C15 C14 124.2(3) . . ?
N3 C15 H15 117.9 . . ?
C14 C15 H15 117.9 . . ?
N4 C16 C17 125.0(4) . . ?
N4 C16 H16 117.5 . . ?
C17 C16 H16 117.5 . . ?
C16 C17 C18 119.4(4) . . ?
C16 C17 H17 120.3 . . ?
C18 C17 H17 120.3 . . ?
C17 C18 C19 116.7(3) . . ?
C17 C18 C8 121.4(3) . . ?
C19 C18 C8 121.9(3) . . ?
C20 C19 C18 119.4(4) . . ?
C20 C19 H19 120.3 . . ?
C18 C19 H19 120.3 . . ?
N4 C20 C19 124.1(4) . . ?
N4 C20 H20 118.0 . . ?
C19 C20 H20 118.0 . . ?
O2 C21 O1 125.5(3) . . ?
O2 C21 C21 117.7(3) . 5_565 ?
O1 C21 C21 116.8(3) . 5_565 ?
O3 C22 O4 125.7(3) . . ?
O3 C22 C22 117.3(3) . 5 ?
O4 C22 C22 117.0(3) . 5 ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.616
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.068

# Attachment 'complex3.cif'

data_nw0256
_database_code_depnum_ccdc_archive 'CCDC 722290'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H19 Cd N4 O6'
_chemical_formula_weight         571.83

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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   27.178(12)
_cell_length_b                   11.287(5)
_cell_length_c                   14.980(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.480(5)
_cell_angle_gamma                90.00
_cell_volume                     4383(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2078
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      23.15

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.733
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2296
_exptl_absorpt_coefficient_mu    1.048
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8338
_exptl_absorpt_correction_T_max  0.9024
_exptl_absorpt_process_details   sadabs

_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            10435
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_av_sigmaI/netI    0.0617
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.97
_diffrn_reflns_theta_max         25.05
_reflns_number_total             3875
_reflns_number_gt                2527
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² 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/[σ²(Fo²)+(0.0426P)²+29.5725P] where P=(Fo²+2Fc²)/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         3875
_refine_ls_number_parameters     316
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0896
_refine_ls_R_factor_gt           0.0535
_refine_ls_wR_factor_ref         0.1364
_refine_ls_wR_factor_gt          0.1186
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.002
_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
Cd1 Cd 0.236751(18) 1.25504(4) 1.11896(3) 0.04457(19) Uani 1 1 d . . .
N1 N 0.1639(2) 1.1387(5) 1.0600(4) 0.0455(13) Uani 1 1 d . . .
N2 N -0.0106(2) 0.9894(5) 0.8641(3) 0.0450(13) Uani 1 1 d . . .
N3 N -0.1873(2) 1.1312(5) 0.6752(4) 0.0462(13) Uani 1 1 d . . .
N4 N -0.0110(3) 0.3619(6) 0.8693(5) 0.078(2) Uani 1 1 d . . .
O1 O 0.28034(17) 1.1492(4) 1.0244(3) 0.0503(12) Uani 1 1 d . . .
O2 O 0.3416(2) 1.0275(5) 1.0110(4) 0.0740(16) Uani 1 1 d . . .
O3 O 0.28451(19) 1.0783(4) 1.1908(3) 0.0609(13) Uani 1 1 d . . .
O4 O 0.2578(2) 0.7460(5) 1.2106(4) 0.0787(16) Uani 1 1 d . . .
O5 O 0.3093(2) 0.8716(5) 1.2999(4) 0.0817(18) Uani 1 1 d . . .
O6 O 0.3349(3) 0.1655(8) 0.4005(7) 0.166(4) Uani 1 1 d . . .
C1 C 0.1649(3) 1.0200(6) 1.0635(5) 0.0571(19) Uani 1 1 d . . .
H1 H 0.1952 0.9829 1.0981 0.069 Uiso 1 1 calc R . .
C2 C 0.1234(2) 0.9507(6) 1.0187(5) 0.0527(18) Uani 1 1 d . . .
H2 H 0.1264 0.8687 1.0227 0.063 Uiso 1 1 calc R . .
C3 C 0.0773(2) 1.0013(5) 0.9675(4) 0.0368(14) Uani 1 1 d . . .
C4 C 0.0754(3) 1.1239(6) 0.9674(5) 0.0514(18) Uani 1 1 d . . .
H4 H 0.0450 1.1633 0.9363 0.062 Uiso 1 1 calc R . .
C5 C 0.1196(3) 1.1880(6) 1.0145(5) 0.0515(18) Uani 1 1 d . . .
H5 H 0.1175 1.2702 1.0136 0.062 Uiso 1 1 calc R . .
C6 C 0.0313(2) 0.9299(6) 0.9160(4) 0.0423(15) Uani 1 1 d . . .
C7 C 0.0318(2) 0.8078(5) 0.9196(4) 0.0425(16) Uani 1 1 d . . .
H7 H 0.0609 0.7681 0.9560 0.051 Uiso 1 1 calc R . .
C8 C -0.0109(2) 0.7449(6) 0.8695(4) 0.0457(15) Uani 1 1 d . . .
C9 C -0.0535(2) 0.8049(5) 0.8163(4) 0.0397(15) Uani 1 1 d . . .
H9 H -0.0826 0.7634 0.7817 0.048 Uiso 1 1 calc R . .
C10 C -0.0531(2) 0.9270(5) 0.8146(4) 0.0399(15) Uani 1 1 d . . .
C11 C -0.1879(3) 1.0140(6) 0.6742(5) 0.062(2) Uani 1 1 d . . .
H11 H -0.2186 0.9760 0.6427 0.075 Uiso 1 1 calc R . .
C12 C -0.1458(3) 0.9455(6) 0.7168(5) 0.059(2) Uani 1 1 d . . .
H12 H -0.1488 0.8634 0.7147 0.071 Uiso 1 1 calc R . .
C13 C -0.0991(2) 0.9969(5) 0.7625(4) 0.0390(15) Uani 1 1 d . . .
C14 C -0.0976(3) 1.1198(6) 0.7617(6) 0.065(2) Uani 1 1 d . . .
H14 H -0.0672 1.1603 0.7904 0.078 Uiso 1 1 calc R . .
C15 C -0.1424(3) 1.1807(6) 0.7171(6) 0.066(2) Uani 1 1 d . . .
H15 H -0.1406 1.2630 0.7167 0.079 Uiso 1 1 calc R . .
C16 C 0.0311(3) 0.4243(7) 0.8734(6) 0.075(2) Uani 1 1 d . . .
H16 H 0.0611 0.3829 0.8759 0.090 Uiso 1 1 calc R . .
C17 C 0.0332(3) 0.5472(7) 0.8742(5) 0.062(2) Uani 1 1 d . . .
H17 H 0.0638 0.5859 0.8770 0.074 Uiso 1 1 calc R . .
C18 C -0.0111(2) 0.6122(6) 0.8707(4) 0.0486(17) Uani 1 1 d . . .
C19 C -0.0548(3) 0.5474(7) 0.8674(5) 0.061(2) Uani 1 1 d . . .
H19 H -0.0855 0.5860 0.8642 0.073 Uiso 1 1 calc R . .
C20 C -0.0527(4) 0.4245(7) 0.8688(6) 0.071(2) Uani 1 1 d . . .
H20 H -0.0822 0.3832 0.8695 0.086 Uiso 1 1 calc R . .
C21 C 0.3121(3) 1.0660(6) 1.0524(5) 0.0473(17) Uani 1 1 d . . .
C22 C 0.3145(3) 1.0103(6) 1.1465(5) 0.0498(17) Uani 1 1 d . . .
H22 H 0.3505 1.0138 1.1861 0.060 Uiso 1 1 calc R . .
C23 C 0.2989(3) 0.8824(6) 1.1356(5) 0.059(2) Uani 1 1 d . . .
H23A H 0.3261 0.8370 1.1219 0.071 Uiso 1 1 calc R . .
H23B H 0.2681 0.8745 1.0825 0.071 Uiso 1 1 calc R . .
C24 C 0.2883(3) 0.8299(6) 1.2220(6) 0.0557(19) Uani 1 1 d . . .


_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
Cd1 N1 2.318(5) . ?
Cd1 O1 2.323(4) 7_577 ?
Cd1 N3 2.360(5) 8_576 ?
Cd1 O5 2.384(5) 4_557 ?
Cd1 O1 2.418(5) . ?
Cd1 O3 2.446(5) . ?
Cd1 O4 2.515(6) 4_557 ?
N1 C5 1.317(8) . ?
N1 C1 1.341(8) . ?
N2 C6 1.348(8) . ?
N2 C10 1.366(8) . ?
N3 C15 1.320(8) . ?
N3 C11 1.323(8) . ?
N3 Cd1 2.360(5) 8_475 ?
N4 C16 1.328(10) . ?
N4 C20 1.333(10) . ?
O1 C21 1.259(8) . ?
O1 Cd1 2.323(4) 7_577 ?
O2 C21 1.231(8) . ?
O3 C22 1.422(8) . ?
O4 C24 1.237(9) . ?
O4 Cd1 2.515(6) 4_547 ?
O5 C24 1.227(9) . ?
O5 Cd1 2.384(5) 4_547 ?
C1 C2 1.370(9) . ?
C1 H1 0.9300 . ?
C2 C3 1.382(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.385(9) . ?
C3 C6 1.493(8) . ?
C4 C5 1.396(9) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C7 1.380(9) . ?
C7 C8 1.374(8) . ?
C7 H7 0.9300 . ?
C8 C9 1.371(8) . ?
C8 C18 1.498(9) . ?
C9 C10 1.378(8) . ?
C9 H9 0.9300 . ?
C10 C13 1.486(8) . ?
C11 C12 1.369(9) . ?
C11 H11 0.9300 . ?
C12 C13 1.376(8) . ?
C12 H12 0.9300 . ?
C13 C14 1.388(9) . ?
C14 C15 1.382(9) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.388(10) . ?
C16 H16 0.9300 . ?
C17 C18 1.396(9) . ?
C17 H17 0.9300 . ?
C18 C19 1.383(10) . ?
C19 C20 1.388(10) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.526(9) . ?
C22 C23 1.500(9) . ?
C22 H22 0.9800 . ?
C23 C24 1.528(10) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cd1 O1 90.02(17) . 7_577 ?
N1 Cd1 N3 177.58(19) . 8_576 ?
O1 Cd1 N3 89.28(17) 7_577 8_576 ?
N1 Cd1 O5 89.3(2) . 4_557 ?
O1 Cd1 O5 102.99(19) 7_577 4_557 ?
N3 Cd1 O5 93.1(2) 8_576 4_557 ?
N1 Cd1 O1 90.55(17) . . ?
O1 Cd1 O1 71.65(17) 7_577 . ?
N3 Cd1 O1 87.03(17) 8_576 . ?
O5 Cd1 O1 174.64(17) 4_557 . ?
N1 Cd1 O3 89.16(18) . . ?
O1 Cd1 O3 135.94(17) 7_577 . ?
N3 Cd1 O3 89.72(18) 8_576 . ?
O5 Cd1 O3 121.05(19) 4_557 . ?
O1 Cd1 O3 64.31(16) . . ?
N1 Cd1 O4 98.45(19) . 4_557 ?
O1 Cd1 O4 153.11(17) 7_577 4_557 ?
N3 Cd1 O4 83.18(19) 8_576 4_557 ?
O5 Cd1 O4 52.02(18) 4_557 4_557 ?
O1 Cd1 O4 133.25(16) . 4_557 ?
O3 Cd1 O4 70.03(17) . 4_557 ?
C5 N1 C1 116.5(6) . . ?
C5 N1 Cd1 120.2(4) . . ?
C1 N1 Cd1 123.1(4) . . ?
C6 N2 C10 119.1(5) . . ?
C15 N3 C11 115.8(6) . . ?
C15 N3 Cd1 121.7(4) . 8_475 ?
C11 N3 Cd1 122.3(5) . 8_475 ?
C16 N4 C20 116.0(7) . . ?
C21 O1 Cd1 125.5(5) . 7_577 ?
C21 O1 Cd1 125.5(4) . . ?
Cd1 O1 Cd1 108.35(17) 7_577 . ?
C22 O3 Cd1 122.5(4) . . ?
C24 O4 Cd1 89.7(5) . 4_547 ?
C24 O5 Cd1 96.3(5) . 4_547 ?
N1 C1 C2 123.2(6) . . ?
N1 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
C1 C2 C3 120.8(6) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 H2 119.6 . . ?
C2 C3 C4 116.1(6) . . ?
C2 C3 C6 122.9(6) . . ?
C4 C3 C6 120.9(6) . . ?
C3 C4 C5 119.4(6) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
N1 C5 C4 123.9(6) . . ?
N1 C5 H5 118.1 . . ?
C4 C5 H5 118.1 . . ?
N2 C6 C7 121.1(6) . . ?
N2 C6 C3 117.4(5) . . ?
C7 C6 C3 121.5(6) . . ?
C8 C7 C6 119.8(6) . . ?
C8 C7 H7 120.1 . . ?
C6 C7 H7 120.1 . . ?
C9 C8 C7 119.3(6) . . ?
C9 C8 C18 119.7(6) . . ?
C7 C8 C18 121.0(6) . . ?
C8 C9 C10 119.6(6) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
N2 C10 C9 121.1(6) . . ?
N2 C10 C13 116.9(5) . . ?
C9 C10 C13 122.0(5) . . ?
N3 C11 C12 123.7(7) . . ?
N3 C11 H11 118.2 . . ?
C12 C11 H11 118.2 . . ?
C11 C12 C13 120.7(6) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C12 C13 C14 116.2(6) . . ?
C12 C13 C10 122.9(6) . . ?
C14 C13 C10 120.9(6) . . ?
C15 C14 C13 118.6(7) . . ?
C15 C14 H14 120.7 . . ?
C13 C14 H14 120.7 . . ?
N3 C15 C14 125.0(6) . . ?
N3 C15 H15 117.5 . . ?
C14 C15 H15 117.5 . . ?
N4 C16 C17 124.2(8) . . ?
N4 C16 H16 117.9 . . ?
C17 C16 H16 117.9 . . ?
C16 C17 C18 119.5(7) . . ?
C16 C17 H17 120.3 . . ?
C18 C17 H17 120.3 . . ?
C19 C18 C17 116.4(7) . . ?
C19 C18 C8 122.3(6) . . ?
C17 C18 C8 121.3(6) . . ?
C18 C19 C20 119.8(8) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
N4 C20 C19 124.1(8) . . ?
N4 C20 H20 118.0 . . ?
C19 C20 H20 118.0 . . ?
O2 C21 O1 125.5(7) . . ?
O2 C21 C22 117.7(6) . . ?
O1 C21 C22 116.7(6) . . ?
O3 C22 C23 112.8(6) . . ?
O3 C22 C21 109.8(5) . . ?
C23 C22 C21 111.3(6) . . ?
O3 C22 H22 107.6 . . ?
C23 C22 H22 107.6 . . ?
C21 C22 H22 107.6 . . ?
C22 C23 C24 113.6(6) . . ?
C22 C23 H23A 108.9 . . ?
C24 C23 H23A 108.9 . . ?
C22 C23 H23B 108.9 . . ?
C24 C23 H23B 108.9 . . ?
H23A C23 H23B 107.7 . . ?
O5 C24 O4 121.7(8) . . ?
O5 C24 C23 120.4(7) . . ?
O4 C24 C23 117.9(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Cd1 N1 C5 -48.5(5) 7_577 . . . ?
N3 Cd1 N1 C5 -122(4) 8_576 . . . ?
O5 Cd1 N1 C5 54.5(5) 4_557 . . . ?
O1 Cd1 N1 C5 -120.1(5) . . . . ?
O3 Cd1 N1 C5 175.6(5) . . . . ?
O4 Cd1 N1 C5 105.9(5) 4_557 . . . ?
O1 Cd1 N1 C1 126.4(6) 7_577 . . . ?
N3 Cd1 N1 C1 53(5) 8_576 . . . ?
O5 Cd1 N1 C1 -130.6(6) 4_557 . . . ?
O1 Cd1 N1 C1 54.8(6) . . . . ?
O3 Cd1 N1 C1 -9.5(6) . . . . ?
O4 Cd1 N1 C1 -79.2(6) 4_557 . . . ?
N1 Cd1 O1 C21 -98.5(5) . . . . ?
O1 Cd1 O1 C21 171.6(6) 7_577 . . . ?
N3 Cd1 O1 C21 81.4(5) 8_576 . . . ?
O5 Cd1 O1 C21 172.9(18) 4_557 . . . ?
O3 Cd1 O1 C21 -9.7(5) . . . . ?
O4 Cd1 O1 C21 3.7(6) 4_557 . . . ?
N1 Cd1 O1 Cd1 89.8(2) . . . 7_577 ?
O1 Cd1 O1 Cd1 0.0 7_577 . . 7_577 ?
N3 Cd1 O1 Cd1 -90.2(2) 8_576 . . 7_577 ?
O5 Cd1 O1 Cd1 1(2) 4_557 . . 7_577 ?
O3 Cd1 O1 Cd1 178.6(2) . . . 7_577 ?
O4 Cd1 O1 Cd1 -167.99(19) 4_557 . . 7_577 ?
N1 Cd1 O3 C22 94.7(5) . . . . ?
O1 Cd1 O3 C22 5.5(6) 7_577 . . . ?
N3 Cd1 O3 C22 -83.2(5) 8_576 . . . ?
O5 Cd1 O3 C22 -176.7(5) 4_557 . . . ?
O1 Cd1 O3 C22 3.6(4) . . . . ?
O4 Cd1 O3 C22 -166.0(5) 4_557 . . . ?
C5 N1 C1 C2 3.5(11) . . . . ?
Cd1 N1 C1 C2 -171.6(6) . . . . ?
N1 C1 C2 C3 -1.0(12) . . . . ?
C1 C2 C3 C4 -2.0(10) . . . . ?
C1 C2 C3 C6 178.9(7) . . . . ?
C2 C3 C4 C5 2.4(10) . . . . ?
C6 C3 C4 C5 -178.5(6) . . . . ?
C1 N1 C5 C4 -3.0(11) . . . . ?
Cd1 N1 C5 C4 172.2(5) . . . . ?
C3 C4 C5 N1 0.1(11) . . . . ?
C10 N2 C6 C7 0.1(9) . . . . ?
C10 N2 C6 C3 178.9(5) . . . . ?
C2 C3 C6 N2 -176.2(6) . . . . ?
C4 C3 C6 N2 4.8(9) . . . . ?
C2 C3 C6 C7 2.5(10) . . . . ?
C4 C3 C6 C7 -176.5(7) . . . . ?
N2 C6 C7 C8 0.2(10) . . . . ?
C3 C6 C7 C8 -178.4(6) . . . . ?
C6 C7 C8 C9 0.0(10) . . . . ?
C6 C7 C8 C18 178.8(6) . . . . ?
C7 C8 C9 C10 -0.5(10) . . . . ?
C18 C8 C9 C10 -179.4(6) . . . . ?
C6 N2 C10 C9 -0.7(9) . . . . ?
C6 N2 C10 C13 176.9(6) . . . . ?
C8 C9 C10 N2 0.9(10) . . . . ?
C8 C9 C10 C13 -176.6(6) . . . . ?
C15 N3 C11 C12 2.9(12) . . . . ?
Cd1 N3 C11 C12 -171.4(6) 8_475 . . . ?
N3 C11 C12 C13 -1.4(13) . . . . ?
C11 C12 C13 C14 -0.6(11) . . . . ?
C11 C12 C13 C10 176.3(7) . . . . ?
N2 C10 C13 C12 -174.1(7) . . . . ?
C9 C10 C13 C12 3.4(10) . . . . ?
N2 C10 C13 C14 2.7(9) . . . . ?
C9 C10 C13 C14 -179.8(7) . . . . ?
C12 C13 C14 C15 1.0(12) . . . . ?
C10 C13 C14 C15 -176.0(7) . . . . ?
C11 N3 C15 C14 -2.4(13) . . . . ?
Cd1 N3 C15 C14 171.8(7) 8_475 . . . ?
C13 C14 C15 N3 0.6(14) . . . . ?
C20 N4 C16 C17 -2.1(13) . . . . ?
N4 C16 C17 C18 0.2(14) . . . . ?
C16 C17 C18 C19 0.5(11) . . . . ?
C16 C17 C18 C8 -178.8(7) . . . . ?
C9 C8 C18 C19 -36.4(10) . . . . ?
C7 C8 C18 C19 144.8(7) . . . . ?
C9 C8 C18 C17 142.9(7) . . . . ?
C7 C8 C18 C17 -36.0(10) . . . . ?
C17 C18 C19 C20 0.8(11) . . . . ?
C8 C18 C19 C20 -179.9(7) . . . . ?
C16 N4 C20 C19 3.5(13) . . . . ?
C18 C19 C20 N4 -3.0(13) . . . . ?
Cd1 O1 C21 O2 5.2(10) 7_577 . . . ?
Cd1 O1 C21 O2 -165.1(5) . . . . ?
Cd1 O1 C21 C22 -176.0(4) 7_577 . . . ?
Cd1 O1 C21 C22 13.8(8) . . . . ?
Cd1 O3 C22 C23 -123.9(5) . . . . ?
Cd1 O3 C22 C21 0.8(7) . . . . ?
O2 C21 C22 O3 170.2(6) . . . . ?
O1 C21 C22 O3 -8.8(8) . . . . ?
O2 C21 C22 C23 -64.2(8) . . . . ?
O1 C21 C22 C23 116.8(7) . . . . ?
O3 C22 C23 C24 -42.5(8) . . . . ?
C21 C22 C23 C24 -166.4(6) . . . . ?
Cd1 O5 C24 O4 -5.6(8) 4_547 . . . ?
Cd1 O5 C24 C23 173.4(6) 4_547 . . . ?
Cd1 O4 C24 O5 5.3(8) 4_547 . . . ?
Cd1 O4 C24 C23 -173.8(6) 4_547 . . . ?
C22 C23 C24 O5 -26.2(10) . . . . ?
C22 C23 C24 O4 152.9(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.812
_refine_diff_density_min         -0.972
_refine_diff_density_rms         0.095

# Attachment 'complex4.cif'

data_nw0293
_database_code_depnum_ccdc_archive 'CCDC 722291'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H18 N4 O7 Zn2'
_chemical_formula_weight         665.21

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   C2/c

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

_cell_length_a                   35.332(10)
_cell_length_b                   10.979(3)
_cell_length_c                   16.158(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 116.232(4)
_cell_angle_gamma                90.00
_cell_volume                     5622(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2455
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      21.04

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2688
_exptl_absorpt_coefficient_mu    1.760
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.766
_exptl_absorpt_correction_T_max  0.857
_exptl_absorpt_process_details   sadabs

_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            13558
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_av_sigmaI/netI    0.0586
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.96
_diffrn_reflns_theta_max         25.05
_reflns_number_total             4948
_reflns_number_gt                3112
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² 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/[σ²(Fo²)+(0.1045P)²+0.0000P] where P=(Fo²+2Fc²)/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         4948
_refine_ls_number_parameters     406
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0943
_refine_ls_R_factor_gt           0.0567
_refine_ls_wR_factor_ref         0.1818
_refine_ls_wR_factor_gt          0.1584
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.065
_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 0.24073(2) 0.82674(6) 0.34114(5) 0.0559(3) Uani 1 1 d . . .
Zn2 Zn 0.16337(2) 0.62765(7) 0.26185(5) 0.0691(3) Uani 1 1 d . . .
N1 N 0.30012(13) 0.7564(4) 0.3974(3) 0.0540(11) Uani 1 1 d . . .
N2 N 0.49483(17) 0.4507(6) 0.6202(5) 0.094(2) Uani 1 1 d . . .
N3 N 0.60859(15) 0.7708(5) 0.7227(4) 0.0785(16) Uani 1 1 d . . .
O1 O 0.25127(14) 0.9454(4) 0.4778(3) 0.0741(12) Uani 1 1 d . . .
O2 O 0.21885(15) 0.9960(4) 0.3319(3) 0.0732(12) Uani 1 1 d . . .
O3 O 0.16633(18) 1.4411(4) 0.2696(4) 0.0970(17) Uani 1 1 d . . .
O4 O 0.13768(16) 1.5075(4) 0.3529(4) 0.0964(16) Uani 1 1 d . . .
O5 O 0.17351(15) 1.3334(5) 0.6537(3) 0.0918(16) Uani 1 1 d . . .
O6 O 0.22296(15) 1.1895(4) 0.7059(3) 0.0772(13) Uani 1 1 d . . .
O7 O 0.20753(12) 0.7060(4) 0.3650(3) 0.0740(12) Uani 1 1 d . . .
C1 C 0.22804(18) 1.0156(5) 0.4157(5) 0.0592(15) Uani 1 1 d . . .
C2 C 0.1572(2) 1.4285(6) 0.3347(5) 0.0715(18) Uani 1 1 d . . .
C3 C 0.19775(19) 1.2540(5) 0.6447(5) 0.0620(15) Uani 1 1 d . . .
C4 C 0.20996(16) 1.1269(4) 0.4406(4) 0.0518(14) Uani 1 1 d . . .
C5 C 0.19021(17) 1.2188(5) 0.3741(4) 0.0569(14) Uani 1 1 d . . .
H5 H 0.1886 1.2114 0.3153 0.068 Uiso 1 1 calc R . .
C6 C 0.17335(18) 1.3196(4) 0.3966(4) 0.0560(15) Uani 1 1 d . . .
C7 C 0.17480(17) 1.3277(5) 0.4825(4) 0.0555(15) Uani 1 1 d . . .
H7 H 0.1621 1.3937 0.4966 0.067 Uiso 1 1 calc R . .
C8 C 0.19475(16) 1.2397(5) 0.5488(4) 0.0525(14) Uani 1 1 d . . .
C9 C 0.21281(16) 1.1403(5) 0.5273(4) 0.0498(13) Uani 1 1 d . . .
H9 H 0.2270 1.0821 0.5722 0.060 Uiso 1 1 calc R . .
C10 C 0.30703(19) 0.6498(5) 0.3663(5) 0.0635(16) Uani 1 1 d . . .
H10 H 0.2854 0.6164 0.3138 0.076 Uiso 1 1 calc R . .
C11 C 0.34416(17) 0.5875(5) 0.4077(4) 0.0639(17) Uani 1 1 d . . .
H11 H 0.3477 0.5149 0.3822 0.077 Uiso 1 1 calc R . .
C12 C 0.37665(18) 0.6328(5) 0.4878(4) 0.0594(15) Uani 1 1 d . . .
C13 C 0.36964(18) 0.7425(5) 0.5197(4) 0.0677(17) Uani 1 1 d . . .
H13 H 0.3909 0.7766 0.5725 0.081 Uiso 1 1 calc R . .
C14 C 0.3317(2) 0.8032(5) 0.4748(5) 0.0681(17) Uani 1 1 d . . .
H14 H 0.3277 0.8772 0.4979 0.082 Uiso 1 1 calc R . .
C15 C 0.4578(2) 0.3865(7) 0.5813(6) 0.092(2) Uani 1 1 d . . .
C16 C 0.41975(19) 0.4419(5) 0.5396(5) 0.077(2) Uani 1 1 d . . .
H16 H 0.3952 0.3957 0.5138 0.093 Uiso 1 1 calc R . .
C17 C 0.41758(18) 0.5689(6) 0.5355(5) 0.0700(17) Uani 1 1 d . . .
C18 C 0.45489(17) 0.6316(6) 0.5764(5) 0.0698(18) Uani 1 1 d . . .
H18 H 0.4547 0.7163 0.5761 0.084 Uiso 1 1 calc R . .
C19 C 0.49272(18) 0.5703(6) 0.6179(5) 0.0739(19) Uani 1 1 d . . .
C20 C 0.5727(2) 0.8277(7) 0.7002(7) 0.115(3) Uani 1 1 d . . .
H20 H 0.5725 0.9120 0.7060 0.138 Uiso 1 1 calc R . .
C21 C 0.5346(2) 0.7629(6) 0.6676(7) 0.109(3) Uani 1 1 d . . .
H21 H 0.5097 0.8056 0.6521 0.131 Uiso 1 1 calc R A .
C22 C 0.53292(19) 0.6385(6) 0.6578(5) 0.075(2) Uani 1 1 d . . .
C23 C 0.5721(2) 0.5825(7) 0.6856(6) 0.101(3) Uani 1 1 d . . .
H23 H 0.5738 0.4981 0.6829 0.121 Uiso 1 1 calc R A .
C24 C 0.6082(2) 0.6520(6) 0.7169(6) 0.096(3) Uani 1 1 d . . .
H24 H 0.6338 0.6120 0.7352 0.115 Uiso 1 1 calc R . .
N4 N 0.4686(10) -0.006(2) 0.5539(15) 0.191(13) Uani 0.50 1 d PD A 1
C25 C 0.4594(3) 0.2496(8) 0.5837(7) 0.132(4) Uani 0.50 1 d PD A 1
C26 C 0.5028(6) 0.2020(19) 0.5910(13) 0.132(8) Uani 0.50 1 d PD A 1
C27 C 0.5017(8) 0.073(2) 0.5757(16) 0.160(10) Uani 0.50 1 d PD A 1
C28 C 0.4316(4) 0.0466(9) 0.5496(10) 0.167(5) Uani 0.50 1 d PD A 1
C29 C 0.4297(3) 0.1731(7) 0.5465(9) 0.148(5) Uani 0.50 1 d PD A 1
N4' N 0.4596(9) -0.015(2) 0.6170(19) 0.145(9) Uani 0.50 1 d PD A 2
C25' C 0.4594(3) 0.2496(8) 0.5837(7) 0.132(4) Uani 0.50 1 d PD A 2
C26' C 0.4927(7) 0.186(2) 0.6674(14) 0.156(10) Uani 0.50 1 d PD A 2
C27' C 0.4890(9) 0.053(2) 0.6779(19) 0.164(11) Uani 0.50 1 d PD A 2
C28' C 0.4316(4) 0.0466(9) 0.5496(10) 0.167(5) Uani 0.50 1 d PD A 2
C29' C 0.4297(3) 0.1731(7) 0.5465(9) 0.148(5) Uani 0.50 1 d PD A 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 O7 1.919(4) . ?
Zn1 O2 1.993(4) . ?
Zn1 O6 1.997(5) 6_575 ?
Zn1 N1 2.035(4) . ?
Zn1 O1 2.447(4) . ?
Zn2 O7 1.911(4) . ?
Zn2 O5 1.980(5) 6_575 ?
Zn2 O3 2.051(5) 1_545 ?
Zn2 N3 2.075(5) 8_465 ?
Zn2 O4 2.431(6) 1_545 ?
Zn2 C2 2.538(7) 1_545 ?
N1 C10 1.338(7) . ?
N1 C14 1.355(7) . ?
N2 C19 1.315(9) . ?
N2 C15 1.369(9) . ?
N3 C24 1.308(8) . ?
N3 C20 1.314(8) . ?
N3 Zn2 2.075(5) 8_566 ?
O1 C1 1.243(7) . ?
O2 C1 1.264(7) . ?
O3 C2 1.236(8) . ?
O3 Zn2 2.051(5) 1_565 ?
O4 C2 1.223(8) . ?
O4 Zn2 2.431(5) 1_565 ?
O5 C3 1.275(7) . ?
O5 Zn2 1.980(5) 6_576 ?
O6 C3 1.222(7) . ?
O6 Zn1 1.997(5) 6_576 ?
C1 C4 1.513(8) . ?
C2 C6 1.500(8) . ?
C2 Zn2 2.538(7) 1_565 ?
C3 C8 1.514(8) . ?
C4 C9 1.366(8) . ?
C4 C5 1.414(7) . ?
C5 C6 1.379(7) . ?
C5 H5 0.9300 . ?
C6 C7 1.370(8) . ?
C7 C8 1.382(7) . ?
C7 H7 0.9300 . ?
C8 C9 1.384(7) . ?
C9 H9 0.9300 . ?
C10 C11 1.363(8) . ?
C10 H10 0.9300 . ?
C11 C12 1.388(8) . ?
C11 H11 0.9300 . ?
C12 C13 1.375(8) . ?
C12 C17 1.481(8) . ?
C13 C14 1.382(8) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C16 1.355(9) . ?
C15 C25 1.503(12) . ?
C16 C17 1.396(9) . ?
C16 H16 0.9300 . ?
C17 C18 1.370(8) . ?
C18 C19 1.377(8) . ?
C18 H18 0.9300 . ?
C19 C22 1.478(8) . ?
C20 C21 1.402(9) . ?
C20 H20 0.9300 . ?
C21 C22 1.372(9) . ?
C21 H21 0.9300 . ?
C22 C23 1.395(8) . ?
C23 C24 1.375(9) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
N4 C27 1.37(3) . ?
N4 C28 1.40(3) . ?
C25 C29 1.269(11) . ?
C25 C26 1.575(19) . ?
C26 C27 1.44(3) . ?
C28 C29 1.390(12) . ?
N4' C27' 1.30(4) . ?
C26' C27' 1.48(3) . ?

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 O2 114.09(19) . . ?
O7 Zn1 O6 103.51(18) . 6_575 ?
O2 Zn1 O6 94.42(18) . 6_575 ?
O7 Zn1 N1 104.42(18) . . ?
O2 Zn1 N1 132.60(19) . . ?
O6 Zn1 N1 102.63(19) 6_575 . ?
O7 Zn1 O1 92.84(17) . . ?
O2 Zn1 O1 58.02(15) . . ?
O6 Zn1 O1 152.12(16) 6_575 . ?
N1 Zn1 O1 94.78(16) . . ?
O7 Zn2 O5 106.02(19) . 6_575 ?
O7 Zn2 O3 113.3(2) . 1_545 ?
O5 Zn2 O3 104.2(2) 6_575 1_545 ?
O7 Zn2 N3 108.5(2) . 8_465 ?
O5 Zn2 N3 97.1(2) 6_575 8_465 ?
O3 Zn2 N3 124.8(2) 1_545 8_465 ?
O7 Zn2 O4 95.49(18) . 1_545 ?
O5 Zn2 O4 155.96(19) 6_575 1_545 ?
O3 Zn2 O4 56.22(18) 1_545 1_545 ?
N3 Zn2 O4 85.91(18) 8_465 1_545 ?
O7 Zn2 C2 100.8(2) . 1_545 ?
O5 Zn2 C2 133.0(2) 6_575 1_545 ?
O3 Zn2 C2 28.84(19) 1_545 1_545 ?
N3 Zn2 C2 110.2(2) 8_465 1_545 ?
O4 Zn2 C2 28.40(18) 1_545 1_545 ?
C10 N1 C14 117.8(5) . . ?
C10 N1 Zn1 119.2(4) . . ?
C14 N1 Zn1 122.2(4) . . ?
C19 N2 C15 118.1(6) . . ?
C24 N3 C20 118.4(6) . . ?
C24 N3 Zn2 122.5(4) . 8_566 ?
C20 N3 Zn2 119.1(5) . 8_566 ?
C1 O1 Zn1 79.6(4) . . ?
C1 O2 Zn1 99.8(3) . . ?
C2 O3 Zn2 98.0(4) . 1_565 ?
C2 O4 Zn2 80.6(4) . 1_565 ?
C3 O5 Zn2 129.9(5) . 6_576 ?
C3 O6 Zn1 134.5(4) . 6_576 ?
Zn2 O7 Zn1 118.2(2) . . ?
O1 C1 O2 121.7(5) . . ?
O1 C1 C4 119.4(6) . . ?
O2 C1 C4 118.9(5) . . ?
O4 C2 O3 120.8(6) . . ?
O4 C2 C6 119.6(7) . . ?
O3 C2 C6 119.4(6) . . ?
O4 C2 Zn2 71.0(4) . 1_565 ?
O3 C2 Zn2 53.2(3) . 1_565 ?
C6 C2 Zn2 155.6(5) . 1_565 ?
O6 C3 O5 126.2(6) . . ?
O6 C3 C8 117.7(5) . . ?
O5 C3 C8 116.2(6) . . ?
C9 C4 C5 119.4(5) . . ?
C9 C4 C1 120.7(5) . . ?
C5 C4 C1 119.9(6) . . ?
C6 C5 C4 119.8(6) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C7 C6 C5 119.5(5) . . ?
C7 C6 C2 117.2(5) . . ?
C5 C6 C2 123.0(6) . . ?
C6 C7 C8 121.2(5) . . ?
C6 C7 H7 119.4 . . ?
C8 C7 H7 119.4 . . ?
C7 C8 C9 119.4(5) . . ?
C7 C8 C3 120.1(5) . . ?
C9 C8 C3 120.5(5) . . ?
C4 C9 C8 120.6(5) . . ?
C4 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
N1 C10 C11 123.4(6) . . ?
N1 C10 H10 118.3 . . ?
C11 C10 H10 118.3 . . ?
C10 C11 C12 119.8(6) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C13 C12 C11 116.8(5) . . ?
C13 C12 C17 121.0(5) . . ?
C11 C12 C17 122.1(5) . . ?
C12 C13 C14 121.3(6) . . ?
C12 C13 H13 119.3 . . ?
C14 C13 H13 119.3 . . ?
N1 C14 C13 120.8(6) . . ?
N1 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C16 C15 N2 122.3(7) . . ?
C16 C15 C25 118.6(6) . . ?
N2 C15 C25 119.1(6) . . ?
C15 C16 C17 119.6(6) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
C18 C17 C16 117.2(6) . . ?
C18 C17 C12 121.6(6) . . ?
C16 C17 C12 121.2(5) . . ?
C17 C18 C19 120.6(6) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
N2 C19 C18 122.2(6) . . ?
N2 C19 C22 117.5(6) . . ?
C18 C19 C22 120.2(6) . . ?
N3 C20 C21 120.8(6) . . ?
N3 C20 H20 119.6 . . ?
C21 C20 H20 119.6 . . ?
C22 C21 C20 122.3(6) . . ?
C22 C21 H21 118.9 . . ?
C20 C21 H21 118.9 . . ?
C21 C22 C23 114.5(6) . . ?
C21 C22 C19 122.6(6) . . ?
C23 C22 C19 122.8(6) . . ?
C24 C23 C22 120.0(6) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
N3 C24 C23 124.0(6) . . ?
N3 C24 H24 118.0 . . ?
C23 C24 H24 118.0 . . ?
C27 N4 C28 115(2) . . ?
C29 C25 C15 129.6(7) . . ?
C29 C25 C26 112.9(11) . . ?
C15 C25 C26 110.9(10) . . ?
C27 C26 C25 111.3(18) . . ?
N4 C27 C26 128(2) . . ?
C29 C28 N4 116.1(15) . . ?
C25 C29 C28 128.9(9) . . ?
N4' C27' C26' 124(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O7 Zn1 N1 C10 60.1(5) . . . . ?
O2 Zn1 N1 C10 -155.9(4) . . . . ?
O6 Zn1 N1 C10 -47.6(5) 6_575 . . . ?
O1 Zn1 N1 C10 154.3(4) . . . . ?
O7 Zn1 N1 C14 -109.3(5) . . . . ?
O2 Zn1 N1 C14 34.7(6) . . . . ?
O6 Zn1 N1 C14 142.9(5) 6_575 . . . ?
O1 Zn1 N1 C14 -15.1(5) . . . . ?
O7 Zn1 O1 C1 -111.2(4) . . . . ?
O2 Zn1 O1 C1 5.6(4) . . . . ?
O6 Zn1 O1 C1 15.2(6) 6_575 . . . ?
N1 Zn1 O1 C1 144.1(4) . . . . ?
O7 Zn1 O2 C1 72.0(4) . . . . ?
O6 Zn1 O2 C1 179.0(4) 6_575 . . . ?
N1 Zn1 O2 C1 -69.4(5) . . . . ?
O1 Zn1 O2 C1 -5.5(3) . . . . ?
O5 Zn2 O7 Zn1 14.1(3) 6_575 . . . ?
O3 Zn2 O7 Zn1 127.8(3) 1_545 . . . ?
N3 Zn2 O7 Zn1 -89.2(3) 8_465 . . . ?
O4 Zn2 O7 Zn1 -176.7(2) 1_545 . . . ?
C2 Zn2 O7 Zn1 155.1(3) 1_545 . . . ?
O2 Zn1 O7 Zn2 91.5(3) . . . . ?
O6 Zn1 O7 Zn2 -9.7(3) 6_575 . . . ?
N1 Zn1 O7 Zn2 -116.8(2) . . . . ?
O1 Zn1 O7 Zn2 147.5(2) . . . . ?
Zn1 O1 C1 O2 -8.9(6) . . . . ?
Zn1 O1 C1 C4 170.7(5) . . . . ?
Zn1 O2 C1 O1 10.9(7) . . . . ?
Zn1 O2 C1 C4 -168.7(4) . . . . ?
Zn2 O4 C2 O3 -19.3(7) 1_565 . . . ?
Zn2 O4 C2 C6 155.8(6) 1_565 . . . ?
Zn2 O3 C2 O4 23.0(8) 1_565 . . . ?
Zn2 O3 C2 C6 -152.2(5) 1_565 . . . ?
Zn1 O6 C3 O5 -1.7(10) 6_576 . . . ?
Zn1 O6 C3 C8 178.0(4) 6_576 . . . ?
Zn2 O5 C3 O6 -6.1(10) 6_576 . . . ?
Zn2 O5 C3 C8 174.1(4) 6_576 . . . ?
O1 C1 C4 C9 -11.2(8) . . . . ?
O2 C1 C4 C9 168.4(5) . . . . ?
O1 C1 C4 C5 168.2(5) . . . . ?
O2 C1 C4 C5 -12.2(8) . . . . ?
C9 C4 C5 C6 -1.3(8) . . . . ?
C1 C4 C5 C6 179.3(5) . . . . ?
C4 C5 C6 C7 -2.0(8) . . . . ?
C4 C5 C6 C2 171.4(5) . . . . ?
O4 C2 C6 C7 -16.1(9) . . . . ?
O3 C2 C6 C7 159.1(6) . . . . ?
Zn2 C2 C6 C7 94.1(13) 1_565 . . . ?
O4 C2 C6 C5 170.4(6) . . . . ?
O3 C2 C6 C5 -14.4(10) . . . . ?
Zn2 C2 C6 C5 -79.5(14) 1_565 . . . ?
C5 C6 C7 C8 3.3(8) . . . . ?
C2 C6 C7 C8 -170.5(5) . . . . ?
C6 C7 C8 C9 -1.3(8) . . . . ?
C6 C7 C8 C3 177.0(5) . . . . ?
O6 C3 C8 C7 -164.6(5) . . . . ?
O5 C3 C8 C7 15.2(8) . . . . ?
O6 C3 C8 C9 13.7(8) . . . . ?
O5 C3 C8 C9 -166.5(5) . . . . ?
C5 C4 C9 C8 3.3(8) . . . . ?
C1 C4 C9 C8 -177.3(5) . . . . ?
C7 C8 C9 C4 -2.0(8) . . . . ?
C3 C8 C9 C4 179.7(5) . . . . ?
C14 N1 C10 C11 -0.9(9) . . . . ?
Zn1 N1 C10 C11 -170.8(5) . . . . ?
N1 C10 C11 C12 2.0(10) . . . . ?
C10 C11 C12 C13 -2.0(10) . . . . ?
C10 C11 C12 C17 179.9(6) . . . . ?
C11 C12 C13 C14 1.2(10) . . . . ?
C17 C12 C13 C14 179.3(6) . . . . ?
C10 N1 C14 C13 0.0(9) . . . . ?
Zn1 N1 C14 C13 169.6(5) . . . . ?
C12 C13 C14 N1 -0.2(10) . . . . ?
C19 N2 C15 C16 1.1(13) . . . . ?
C19 N2 C15 C25 -179.5(8) . . . . ?
N2 C15 C16 C17 0.1(13) . . . . ?
C25 C15 C16 C17 -179.3(8) . . . . ?
C15 C16 C17 C18 -1.2(12) . . . . ?
C15 C16 C17 C12 177.9(7) . . . . ?
C13 C12 C17 C18 -35.3(11) . . . . ?
C11 C12 C17 C18 142.7(7) . . . . ?
C13 C12 C17 C16 145.7(7) . . . . ?
C11 C12 C17 C16 -36.4(11) . . . . ?
C16 C17 C18 C19 1.2(11) . . . . ?
C12 C17 C18 C19 -177.9(7) . . . . ?
C15 N2 C19 C18 -1.2(12) . . . . ?
C15 N2 C19 C22 -178.2(7) . . . . ?
C17 C18 C19 N2 0.0(12) . . . . ?
C17 C18 C19 C22 177.0(7) . . . . ?
C24 N3 C20 C21 -2.4(15) . . . . ?
Zn2 N3 C20 C21 175.8(8) 8_566 . . . ?
N3 C20 C21 C22 0.2(16) . . . . ?
C20 C21 C22 C23 1.9(14) . . . . ?
C20 C21 C22 C19 -176.0(9) . . . . ?
N2 C19 C22 C21 -173.3(8) . . . . ?
C18 C19 C22 C21 9.6(12) . . . . ?
N2 C19 C22 C23 9.0(12) . . . . ?
C18 C19 C22 C23 -168.2(8) . . . . ?
C21 C22 C23 C24 -1.9(13) . . . . ?
C19 C22 C23 C24 176.0(8) . . . . ?
C20 N3 C24 C23 2.4(14) . . . . ?
Zn2 N3 C24 C23 -175.7(7) 8_566 . . . ?
C22 C23 C24 N3 -0.2(15) . . . . ?
C16 C15 C25 C29 5.1(17) . . . . ?
N2 C15 C25 C29 -174.2(11) . . . . ?
C16 C15 C25 C26 153.9(10) . . . . ?
N2 C15 C25 C26 -25.4(13) . . . . ?
C29 C25 C26 C27 -14.6(13) . . . . ?
C15 C25 C26 C27 -168.9(12) . . . . ?
C28 N4 C27 C26 -3(3) . . . . ?
C25 C26 C27 N4 2(2) . . . . ?
C27 N4 C28 C29 14(2) . . . . ?
C15 C25 C29 C28 -179.7(12) . . . . ?
C26 C25 C29 C28 32.0(17) . . . . ?
N4 C28 C29 C25 -33(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.611
_refine_diff_density_min         -0.581
_refine_diff_density_rms         0.084


