# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2011

data_global
_journal_name_full               'Dalton Trans.'
_journal_coden_cambridge         0222
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
loop_
_publ_author_name
'Shi-Ping Yan'
'Jing Qian'
'Li-Ping Wang'
'Wen Gu'
'Xin Liu'
;
Jin-Lei Tian
;
_publ_contact_author_name        'Yan, Shi-Ping'
_publ_contact_author_email       yansp@nankai.edu.cn

# Attachment '- 1.cif'

data_060303a
_database_code_depnum_ccdc_archive 'CCDC 602626'
#TrackingRef '- 1.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C13 H15 Cl2 N3 Zn'
_chemical_formula_weight         349.55

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'
Cl Cl 0.1484 0.1585 '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   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                   8.5400(13)
_cell_length_b                   13.084(2)
_cell_length_c                   13.2212(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.052(2)
_cell_angle_gamma                90.00
_cell_volume                     1471.6(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    3340
_cell_measurement_theta_min      2.86
_cell_measurement_theta_max      26.22

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      NONE
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             712
_exptl_absorpt_coefficient_mu    2.021
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.714012
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      294(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         .
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        .
_diffrn_reflns_number            8228
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_sigmaI/netI    0.0351
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.19
_diffrn_reflns_theta_max         26.45
_reflns_number_total             3036
_reflns_number_gt                2357
_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 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^)+(0.0350P)^2^+0.1239P] 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         3036
_refine_ls_number_parameters     173
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0291
_refine_ls_wR_factor_ref         0.0734
_refine_ls_wR_factor_gt          0.0675
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.056
_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 0.15592(3) 0.76245(2) 0.57477(2) 0.03314(10) Uani 1 1 d . . .
Cl1 Cl 0.02908(7) 0.86040(5) 0.45144(5) 0.04545(18) Uani 1 1 d . . .
Cl2 Cl 0.25817(9) 0.60862(6) 0.53799(7) 0.0652(2) Uani 1 1 d . . .
N1 N 0.3752(2) 0.84484(15) 0.58958(14) 0.0347(5) Uani 1 1 d . . .
N2 N 0.1549(2) 0.84352(15) 0.72212(14) 0.0337(4) Uani 1 1 d . . .
N3 N -0.0551(2) 0.70793(16) 0.63558(15) 0.0366(5) Uani 1 1 d . . .
C1 C 0.4986(3) 0.8268(2) 0.53584(19) 0.0425(6) Uani 1 1 d . . .
H1 H 0.4948 0.7713 0.4917 0.051 Uiso 1 1 calc R . .
C2 C 0.6311(3) 0.8881(2) 0.5439(2) 0.0488(7) Uani 1 1 d . . .
H2 H 0.7147 0.8747 0.5053 0.059 Uiso 1 1 calc R . .
C3 C 0.6367(3) 0.9691(2) 0.6101(2) 0.0525(7) Uani 1 1 d . . .
H3 H 0.7236 1.0122 0.6161 0.063 Uiso 1 1 calc R . .
C4 C 0.5125(3) 0.9859(2) 0.6673(2) 0.0469(7) Uani 1 1 d . . .
H4 H 0.5161 1.0391 0.7141 0.056 Uiso 1 1 calc R . .
C5 C 0.3817(3) 0.92280(19) 0.65460(18) 0.0376(6) Uani 1 1 d . . .
C6 C 0.2355(3) 0.9406(2) 0.70849(19) 0.0426(6) Uani 1 1 d . . .
H6A H 0.2637 0.9717 0.7742 0.051 Uiso 1 1 calc R . .
H6B H 0.1657 0.9870 0.6690 0.051 Uiso 1 1 calc R . .
C7 C -0.0111(3) 0.8571(2) 0.7416(2) 0.0420(6) Uani 1 1 d . . .
H7A H -0.0541 0.9158 0.7039 0.050 Uiso 1 1 calc R . .
H7B H -0.0178 0.8701 0.8133 0.050 Uiso 1 1 calc R . .
C8 C -0.1064(3) 0.76353(19) 0.71052(18) 0.0362(6) Uani 1 1 d . . .
C9 C -0.2452(3) 0.7389(2) 0.7530(2) 0.0447(7) Uani 1 1 d . . .
H9 H -0.2769 0.7755 0.8080 0.054 Uiso 1 1 calc R . .
C10 C -0.3346(3) 0.6588(2) 0.7114(2) 0.0485(7) Uani 1 1 d . . .
H10 H -0.4292 0.6421 0.7371 0.058 Uiso 1 1 calc R . .
C11 C -0.2839(3) 0.6038(2) 0.6323(2) 0.0483(7) Uani 1 1 d . . .
H11 H -0.3441 0.5506 0.6029 0.058 Uiso 1 1 calc R . .
C12 C -0.1418(3) 0.6292(2) 0.59721(19) 0.0433(6) Uani 1 1 d . . .
H12 H -0.1047 0.5906 0.5453 0.052 Uiso 1 1 calc R . .
C13 C 0.2379(3) 0.7818(2) 0.8037(2) 0.0514(7) Uani 1 1 d . . .
H13A H 0.3452 0.7722 0.7896 0.077 Uiso 1 1 calc R . .
H13B H 0.1875 0.7164 0.8072 0.077 Uiso 1 1 calc R . .
H13C H 0.2347 0.8165 0.8675 0.077 Uiso 1 1 calc 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 0.03109(16) 0.03784(18) 0.03110(16) -0.00473(12) 0.00623(11) -0.00324(12)
Cl1 0.0355(3) 0.0634(5) 0.0373(3) 0.0086(3) 0.0026(3) -0.0032(3)
Cl2 0.0569(4) 0.0424(4) 0.0996(6) -0.0197(4) 0.0248(4) -0.0007(4)
N1 0.0282(10) 0.0399(12) 0.0357(11) 0.0001(9) 0.0019(8) -0.0039(9)
N2 0.0325(11) 0.0377(12) 0.0308(10) -0.0007(8) 0.0022(8) 0.0025(9)
N3 0.0362(11) 0.0437(13) 0.0313(11) 0.0008(9) 0.0104(9) -0.0028(10)
C1 0.0359(14) 0.0535(17) 0.0384(15) 0.0055(12) 0.0042(11) 0.0022(12)
C2 0.0279(13) 0.066(2) 0.0519(17) 0.0213(15) 0.0019(12) -0.0021(13)
C3 0.0329(14) 0.0525(18) 0.0692(19) 0.0209(15) -0.0119(13) -0.0117(13)
C4 0.0430(15) 0.0384(15) 0.0567(18) 0.0013(12) -0.0107(13) -0.0083(12)
C5 0.0357(13) 0.0353(14) 0.0406(15) 0.0027(11) -0.0038(11) -0.0030(11)
C6 0.0422(15) 0.0386(15) 0.0461(15) -0.0093(12) -0.0013(12) 0.0007(12)
C7 0.0368(14) 0.0473(16) 0.0430(15) -0.0075(12) 0.0098(11) 0.0067(12)
C8 0.0329(13) 0.0437(15) 0.0323(13) 0.0042(11) 0.0054(10) 0.0037(11)
C9 0.0411(15) 0.0561(18) 0.0390(15) 0.0056(12) 0.0146(12) 0.0066(13)
C10 0.0360(14) 0.0616(19) 0.0494(17) 0.0155(14) 0.0121(12) -0.0051(13)
C11 0.0406(15) 0.0523(18) 0.0522(17) 0.0058(13) 0.0057(13) -0.0119(13)
C12 0.0452(15) 0.0476(16) 0.0377(14) -0.0010(12) 0.0071(12) -0.0041(13)
C13 0.0527(17) 0.0609(19) 0.0391(16) 0.0065(13) -0.0051(13) 0.0100(14)

_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 2.1549(19) . ?
Zn1 N3 2.1584(19) . ?
Zn1 N2 2.2189(19) . ?
Zn1 Cl2 2.2638(8) . ?
Zn1 Cl1 2.2723(7) . ?
N1 C5 1.332(3) . ?
N1 C1 1.342(3) . ?
N2 C6 1.463(3) . ?
N2 C7 1.474(3) . ?
N2 C13 1.478(3) . ?
N3 C8 1.334(3) . ?
N3 C12 1.341(3) . ?
C1 C2 1.384(4) . ?
C2 C3 1.372(4) . ?
C3 C4 1.373(4) . ?
C4 C5 1.387(3) . ?
C5 C6 1.510(3) . ?
C7 C8 1.507(3) . ?
C8 C9 1.393(4) . ?
C9 C10 1.382(4) . ?
C10 C11 1.371(4) . ?
C11 C12 1.378(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
N1 Zn1 N3 151.53(8) . . ?
N1 Zn1 N2 75.61(7) . . ?
N3 Zn1 N2 76.30(7) . . ?
N1 Zn1 Cl2 96.64(6) . . ?
N3 Zn1 Cl2 97.86(6) . . ?
N2 Zn1 Cl2 130.17(6) . . ?
N1 Zn1 Cl1 97.97(6) . . ?
N3 Zn1 Cl1 95.32(6) . . ?
N2 Zn1 Cl1 108.78(5) . . ?
Cl2 Zn1 Cl1 121.05(3) . . ?
C5 N1 C1 119.1(2) . . ?
C5 N1 Zn1 115.36(16) . . ?
C1 N1 Zn1 125.47(17) . . ?
C6 N2 C7 112.77(19) . . ?
C6 N2 C13 111.4(2) . . ?
C7 N2 C13 110.2(2) . . ?
C6 N2 Zn1 105.59(14) . . ?
C7 N2 Zn1 106.79(14) . . ?
C13 N2 Zn1 109.94(16) . . ?
C8 N3 C12 119.5(2) . . ?
C8 N3 Zn1 115.86(17) . . ?
C12 N3 Zn1 124.32(16) . . ?
N1 C1 C2 122.1(3) . . ?
C3 C2 C1 118.7(3) . . ?
C2 C3 C4 119.3(3) . . ?
C3 C4 C5 119.4(3) . . ?
N1 C5 C4 121.4(2) . . ?
N1 C5 C6 115.7(2) . . ?
C4 C5 C6 122.8(2) . . ?
N2 C6 C5 110.0(2) . . ?
N2 C7 C8 111.10(19) . . ?
N3 C8 C9 121.3(2) . . ?
N3 C8 C7 116.1(2) . . ?
C9 C8 C7 122.5(2) . . ?
C10 C9 C8 118.4(2) . . ?
C11 C10 C9 120.1(2) . . ?
C10 C11 C12 118.5(3) . . ?
N3 C12 C11 122.1(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
N3 Zn1 N1 C5 -29.5(3) . . . . ?
N2 Zn1 N1 C5 -19.88(17) . . . . ?
Cl2 Zn1 N1 C5 -149.71(16) . . . . ?
Cl1 Zn1 N1 C5 87.56(17) . . . . ?
N3 Zn1 N1 C1 153.98(19) . . . . ?
N2 Zn1 N1 C1 163.6(2) . . . . ?
Cl2 Zn1 N1 C1 33.8(2) . . . . ?
Cl1 Zn1 N1 C1 -88.97(19) . . . . ?
N1 Zn1 N2 C6 34.33(14) . . . . ?
N3 Zn1 N2 C6 -150.37(15) . . . . ?
Cl2 Zn1 N2 C6 120.87(14) . . . . ?
Cl1 Zn1 N2 C6 -59.34(14) . . . . ?
N1 Zn1 N2 C7 154.58(16) . . . . ?
N3 Zn1 N2 C7 -30.11(15) . . . . ?
Cl2 Zn1 N2 C7 -118.87(14) . . . . ?
Cl1 Zn1 N2 C7 60.91(15) . . . . ?
N1 Zn1 N2 C13 -85.92(17) . . . . ?
N3 Zn1 N2 C13 89.39(17) . . . . ?
Cl2 Zn1 N2 C13 0.63(19) . . . . ?
Cl1 Zn1 N2 C13 -179.58(15) . . . . ?
N1 Zn1 N3 C8 26.5(3) . . . . ?
N2 Zn1 N3 C8 16.92(17) . . . . ?
Cl2 Zn1 N3 C8 146.46(17) . . . . ?
Cl1 Zn1 N3 C8 -91.14(18) . . . . ?
N1 Zn1 N3 C12 -159.55(19) . . . . ?
N2 Zn1 N3 C12 -169.1(2) . . . . ?
Cl2 Zn1 N3 C12 -39.6(2) . . . . ?
Cl1 Zn1 N3 C12 82.8(2) . . . . ?
C5 N1 C1 C2 -1.6(4) . . . . ?
Zn1 N1 C1 C2 174.83(18) . . . . ?
N1 C1 C2 C3 0.8(4) . . . . ?
C1 C2 C3 C4 1.1(4) . . . . ?
C2 C3 C4 C5 -2.2(4) . . . . ?
C1 N1 C5 C4 0.5(4) . . . . ?
Zn1 N1 C5 C4 -176.31(18) . . . . ?
C1 N1 C5 C6 177.4(2) . . . . ?
Zn1 N1 C5 C6 0.6(3) . . . . ?
C3 C4 C5 N1 1.4(4) . . . . ?
C3 C4 C5 C6 -175.3(2) . . . . ?
C7 N2 C6 C5 -160.61(19) . . . . ?
C13 N2 C6 C5 74.9(2) . . . . ?
Zn1 N2 C6 C5 -44.4(2) . . . . ?
N1 C5 C6 N2 30.9(3) . . . . ?
C4 C5 C6 N2 -152.2(2) . . . . ?
C6 N2 C7 C8 155.2(2) . . . . ?
C13 N2 C7 C8 -79.7(2) . . . . ?
Zn1 N2 C7 C8 39.6(2) . . . . ?
C12 N3 C8 C9 2.8(4) . . . . ?
Zn1 N3 C8 C9 177.09(18) . . . . ?
C12 N3 C8 C7 -173.7(2) . . . . ?
Zn1 N3 C8 C7 0.6(3) . . . . ?
N2 C7 C8 N3 -28.3(3) . . . . ?
N2 C7 C8 C9 155.3(2) . . . . ?
N3 C8 C9 C10 -4.0(4) . . . . ?
C7 C8 C9 C10 172.3(2) . . . . ?
C8 C9 C10 C11 1.9(4) . . . . ?
C9 C10 C11 C12 1.2(4) . . . . ?
C8 N3 C12 C11 0.4(4) . . . . ?
Zn1 N3 C12 C11 -173.30(19) . . . . ?
C10 C11 C12 N3 -2.5(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.45
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.307
_refine_diff_density_min         -0.457
_refine_diff_density_rms         0.078

data_60317a
_database_code_depnum_ccdc_archive 'CCDC 602631'
#TrackingRef '- 2.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H38 Cl2 N6 O15 Zn2'
_chemical_formula_weight         912.29

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

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.5051(16)
_cell_length_b                   9.3340(18)
_cell_length_c                   12.880(3)
_cell_angle_alpha                90.705(3)
_cell_angle_beta                 107.070(2)
_cell_angle_gamma                103.628(2)
_cell_volume                     946.3(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3340
_cell_measurement_theta_min      2.86
_cell_measurement_theta_max      26.22

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.601
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             468
_exptl_absorpt_coefficient_mu    1.483
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.7172
_exptl_absorpt_correction_T_max  0.8421
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'APEX II CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5168
_diffrn_reflns_av_R_equivalents  0.0140
_diffrn_reflns_av_sigmaI/netI    0.0289
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.25
_diffrn_reflns_theta_max         25.03
_reflns_number_total             3294
_reflns_number_gt                2816
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART APEX II'
_computing_cell_refinement       'Bruker SMART APEX II'
_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 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^)+(0.0734P)^2^+0.5511P] 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         3294
_refine_ls_number_parameters     302
_refine_ls_number_restraints     93
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0404
_refine_ls_wR_factor_ref         0.1178
_refine_ls_wR_factor_gt          0.1129
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.148
_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 0.73670(5) 0.67163(4) 0.68208(3) 0.03526(18) Uani 1 1 d . . .
O1 O 1.0056(4) 0.7293(3) 0.7221(3) 0.0555(8) Uani 1 1 d . . .
H1A H 1.0567 0.6651 0.7116 0.083 Uiso 1 1 d R . .
H1B H 1.0637 0.8188 0.7338 0.083 Uiso 1 1 d R . .
O2 O 0.4575(3) 0.5814(3) 0.6076(2) 0.0410(6) Uani 1 1 d . . .
O3 O 0.2780(3) 0.4540(3) 0.4546(2) 0.0413(6) Uani 1 1 d . . .
N1 N 0.7522(4) 0.5223(3) 0.8050(3) 0.0419(8) Uani 1 1 d . . .
N2 N 0.6869(4) 0.7927(3) 0.8112(3) 0.0382(7) Uani 1 1 d . . .
N3 N 0.7195(4) 0.8756(3) 0.6167(3) 0.0383(7) Uani 1 1 d . . .
C1 C 0.8310(6) 0.4129(4) 0.8145(4) 0.0505(10) Uani 1 1 d . . .
H1 H 0.8761 0.3931 0.7599 0.061 Uiso 1 1 calc R . .
C2 C 0.8478(7) 0.3287(5) 0.9019(4) 0.0621(13) Uani 1 1 d . . .
H2 H 0.8997 0.2509 0.9052 0.075 Uiso 1 1 calc R . .
C3 C 0.7868(7) 0.3616(6) 0.9838(4) 0.0676(14) Uani 1 1 d . . .
H3 H 0.7980 0.3070 1.0443 0.081 Uiso 1 1 calc R . .
C4 C 0.7086(6) 0.4759(5) 0.9762(4) 0.0567(11) Uani 1 1 d . . .
H4 H 0.6680 0.5006 1.0319 0.068 Uiso 1 1 calc R . .
C5 C 0.6912(5) 0.5538(4) 0.8846(3) 0.0442(9) Uani 1 1 d . . .
C6 C 0.6009(5) 0.6772(5) 0.8674(3) 0.0477(10) Uani 1 1 d . . .
H6A H 0.4833 0.6386 0.8238 0.057 Uiso 1 1 calc R . .
H6B H 0.6028 0.7192 0.9371 0.057 Uiso 1 1 calc R . .
C7 C 0.8444(6) 0.8844(5) 0.8884(3) 0.0508(10) Uani 1 1 d . . .
H7A H 0.9005 0.9571 0.8503 0.076 Uiso 1 1 calc R . .
H7B H 0.9181 0.8226 0.9207 0.076 Uiso 1 1 calc R . .
H7C H 0.8172 0.9332 0.9444 0.076 Uiso 1 1 calc R . .
C8 C 0.5782(5) 0.8874(5) 0.7532(3) 0.0454(9) Uani 1 1 d . . .
H8A H 0.5754 0.9632 0.8044 0.054 Uiso 1 1 calc R . .
H8B H 0.4631 0.8282 0.7199 0.054 Uiso 1 1 calc R . .
C9 C 0.6495(5) 0.9585(4) 0.6666(3) 0.0402(9) Uani 1 1 d . . .
C10 C 0.6425(6) 1.0999(5) 0.6387(4) 0.0531(11) Uani 1 1 d . . .
H10 H 0.5921 1.1558 0.6731 0.064 Uiso 1 1 calc R . .
C11 C 0.7114(6) 1.1564(5) 0.5592(4) 0.0615(13) Uani 1 1 d . . .
H11 H 0.7108 1.2524 0.5410 0.074 Uiso 1 1 calc R . .
C12 C 0.7809(6) 1.0715(5) 0.5070(4) 0.0567(12) Uani 1 1 d . . .
H12 H 0.8261 1.1077 0.4522 0.068 Uiso 1 1 calc R . .
C13 C 0.7820(5) 0.9301(5) 0.5380(3) 0.0469(10) Uani 1 1 d . . .
H13 H 0.8281 0.8711 0.5026 0.056 Uiso 1 1 calc R . .
C14 C 0.4243(4) 0.5100(4) 0.5186(3) 0.0335(8) Uani 1 1 d . . .
C15 C 0.0955(16) 0.5591(16) 0.5955(10) 0.101(4) Uani 0.50 1 d PDU . .
H15A H -0.0007 0.5943 0.5983 0.152 Uiso 0.50 1 calc PR . .
H15B H 0.0579 0.4728 0.5447 0.152 Uiso 0.50 1 calc PR . .
H15C H 0.1728 0.6350 0.5725 0.152 Uiso 0.50 1 calc PR . .
O4 O 0.1731(10) 0.5251(8) 0.6931(9) 0.085(2) Uani 0.50 1 d PDU . .
H4A H 0.1380 0.4365 0.6978 0.127 Uiso 0.50 1 calc PR . .
Cl1 Cl 0.2483(2) 0.1545(2) 0.78857(15) 0.0612(6) Uani 0.75 1 d PDU A 1
O5 O 0.1598(10) 0.0244(7) 0.7176(5) 0.123(2) Uani 0.75 1 d PDU A 1
O6 O 0.3609(11) 0.2451(9) 0.7375(8) 0.153(3) Uani 0.75 1 d PDU A 1
O7 O 0.1333(13) 0.2261(13) 0.8104(10) 0.199(6) Uani 0.75 1 d PDU A 1
O8 O 0.3513(14) 0.1110(13) 0.8886(6) 0.207(5) Uani 0.75 1 d PDU A 1
Cl1' Cl 0.243(2) 0.140(2) 0.7923(14) 0.258(12) Uani 0.25 1 d PDU B 2
O5' O 0.220(4) -0.0128(19) 0.817(3) 0.205(14) Uani 0.25 1 d PDU B 2
O6' O 0.144(4) 0.149(4) 0.6824(14) 0.31(3) Uani 0.25 1 d PDU B 2
O7' O 0.188(3) 0.218(3) 0.8656(18) 0.106(7) Uani 0.25 1 d PDU B 2
O8' O 0.420(2) 0.204(2) 0.809(2) 0.126(8) Uani 0.25 1 d PDU B 2

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Zn1 0.0365(3) 0.0349(3) 0.0338(3) -0.00114(17) 0.00830(18) 0.01109(18)
O1 0.0377(15) 0.0510(17) 0.076(2) 0.0011(15) 0.0151(14) 0.0114(13)
O2 0.0373(14) 0.0468(15) 0.0371(15) -0.0101(12) 0.0098(11) 0.0098(12)
O3 0.0329(14) 0.0485(15) 0.0405(15) -0.0095(12) 0.0067(11) 0.0126(12)
N1 0.0443(18) 0.0361(17) 0.0398(18) 0.0001(14) 0.0072(15) 0.0069(14)
N2 0.0360(16) 0.0419(17) 0.0360(17) -0.0002(13) 0.0096(13) 0.0102(13)
N3 0.0377(17) 0.0380(17) 0.0385(18) 0.0018(13) 0.0073(14) 0.0134(14)
C1 0.051(2) 0.042(2) 0.053(3) -0.0008(19) 0.005(2) 0.0126(19)
C2 0.064(3) 0.048(3) 0.064(3) 0.010(2) 0.002(2) 0.017(2)
C3 0.067(3) 0.061(3) 0.062(3) 0.025(3) 0.006(3) 0.008(2)
C4 0.055(3) 0.064(3) 0.046(3) 0.013(2) 0.014(2) 0.005(2)
C5 0.037(2) 0.045(2) 0.041(2) 0.0036(17) 0.0079(17) -0.0013(17)
C6 0.045(2) 0.059(3) 0.041(2) 0.0042(19) 0.0174(18) 0.011(2)
C7 0.050(2) 0.053(2) 0.039(2) -0.0062(18) 0.0029(18) 0.0071(19)
C8 0.046(2) 0.046(2) 0.046(2) -0.0026(18) 0.0113(18) 0.0199(18)
C9 0.036(2) 0.039(2) 0.041(2) -0.0016(16) 0.0032(16) 0.0120(16)
C10 0.053(3) 0.042(2) 0.060(3) -0.001(2) 0.004(2) 0.020(2)
C11 0.067(3) 0.042(2) 0.066(3) 0.014(2) 0.002(2) 0.018(2)
C12 0.057(3) 0.058(3) 0.052(3) 0.017(2) 0.012(2) 0.015(2)
C13 0.047(2) 0.050(2) 0.045(2) 0.0071(19) 0.0132(19) 0.0157(19)
C14 0.0338(19) 0.0308(18) 0.037(2) 0.0026(15) 0.0091(16) 0.0116(15)
C15 0.075(7) 0.119(8) 0.132(9) -0.033(7) 0.064(7) 0.028(6)
O4 0.071(4) 0.069(4) 0.144(7) 0.013(4) 0.067(5) 0.034(4)
Cl1 0.0472(8) 0.0699(11) 0.0614(10) -0.0344(9) 0.0255(8) -0.0046(7)
O5 0.161(6) 0.078(4) 0.090(4) -0.024(3) 0.027(4) -0.029(4)
O6 0.134(6) 0.140(6) 0.182(8) 0.009(6) 0.077(6) -0.009(5)
O7 0.204(9) 0.217(9) 0.240(11) -0.010(7) 0.118(8) 0.110(7)
O8 0.217(9) 0.254(9) 0.148(7) -0.016(7) 0.033(7) 0.089(8)
Cl1' 0.251(15) 0.264(15) 0.263(15) 0.046(10) 0.081(11) 0.065(10)
O5' 0.198(17) 0.194(17) 0.220(17) 0.014(11) 0.056(11) 0.057(11)
O6' 0.31(3) 0.30(3) 0.29(3) 0.027(11) 0.081(13) 0.070(13)
O7' 0.130(11) 0.131(11) 0.083(9) -0.026(8) 0.056(8) 0.055(9)
O8' 0.098(11) 0.118(11) 0.148(12) 0.024(9) 0.035(9) 0.000(8)

_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 O3 2.059(3) 2_666 ?
Zn1 N3 2.110(3) . ?
Zn1 N1 2.118(3) . ?
Zn1 O1 2.123(3) . ?
Zn1 N2 2.194(3) . ?
Zn1 O2 2.229(3) . ?
O1 H1A 0.8498 . ?
O1 H1B 0.8501 . ?
O2 C14 1.241(4) . ?
O3 C14 1.258(4) . ?
O3 Zn1 2.059(3) 2_666 ?
N1 C1 1.335(5) . ?
N1 C5 1.336(5) . ?
N2 C7 1.474(5) . ?
N2 C6 1.476(5) . ?
N2 C8 1.480(5) . ?
N3 C13 1.331(5) . ?
N3 C9 1.340(5) . ?
C1 C2 1.374(6) . ?
C1 H1 0.9300 . ?
C2 C3 1.366(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.375(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.383(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.514(6) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C9 1.510(6) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.382(6) . ?
C10 C11 1.374(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.368(7) . ?
C11 H11 0.9300 . ?
C12 C13 1.385(6) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C14 1.547(7) 2_666 ?
C15 O4 1.318(9) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
O4 H4A 0.8200 . ?
Cl1 O7 1.395(6) . ?
Cl1 O5 1.419(5) . ?
Cl1 O6 1.437(6) . ?
Cl1 O8 1.453(7) . ?
Cl1' O7' 1.428(10) . ?
Cl1' O8' 1.433(10) . ?
Cl1' O6' 1.433(10) . ?
Cl1' O5' 1.447(10) . ?

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
O3 Zn1 N3 100.50(12) 2_666 . ?
O3 Zn1 N1 104.01(12) 2_666 . ?
N3 Zn1 N1 155.42(13) . . ?
O3 Zn1 O1 89.45(11) 2_666 . ?
N3 Zn1 O1 92.19(12) . . ?
N1 Zn1 O1 89.76(12) . . ?
O3 Zn1 N2 166.45(11) 2_666 . ?
N3 Zn1 N2 77.77(12) . . ?
N1 Zn1 N2 77.99(12) . . ?
O1 Zn1 N2 104.00(12) . . ?
O3 Zn1 O2 77.44(10) 2_666 . ?
N3 Zn1 O2 90.32(11) . . ?
N1 Zn1 O2 93.30(12) . . ?
O1 Zn1 O2 166.89(11) . . ?
N2 Zn1 O2 89.10(11) . . ?
Zn1 O1 H1A 119.9 . . ?
Zn1 O1 H1B 122.3 . . ?
H1A O1 H1B 116.2 . . ?
C14 O2 Zn1 111.3(2) . . ?
C14 O3 Zn1 116.7(2) . 2_666 ?
C1 N1 C5 119.0(4) . . ?
C1 N1 Zn1 126.0(3) . . ?
C5 N1 Zn1 114.6(3) . . ?
C7 N2 C6 110.4(3) . . ?
C7 N2 C8 110.3(3) . . ?
C6 N2 C8 113.7(3) . . ?
C7 N2 Zn1 112.2(3) . . ?
C6 N2 Zn1 105.1(2) . . ?
C8 N2 Zn1 104.9(2) . . ?
C13 N3 C9 119.3(3) . . ?
C13 N3 Zn1 125.7(3) . . ?
C9 N3 Zn1 114.8(3) . . ?
N1 C1 C2 122.4(5) . . ?
N1 C1 H1 118.8 . . ?
C2 C1 H1 118.8 . . ?
C3 C2 C1 118.6(5) . . ?
C3 C2 H2 120.7 . . ?
C1 C2 H2 120.7 . . ?
C2 C3 C4 119.5(4) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C3 C4 C5 119.0(5) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
N1 C5 C4 121.4(4) . . ?
N1 C5 C6 116.0(3) . . ?
C4 C5 C6 122.6(4) . . ?
N2 C6 C5 109.2(3) . . ?
N2 C6 H6A 109.8 . . ?
C5 C6 H6A 109.8 . . ?
N2 C6 H6B 109.8 . . ?
C5 C6 H6B 109.8 . . ?
H6A C6 H6B 108.3 . . ?
N2 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N2 C8 C9 108.9(3) . . ?
N2 C8 H8A 109.9 . . ?
C9 C8 H8A 109.9 . . ?
N2 C8 H8B 109.9 . . ?
C9 C8 H8B 109.9 . . ?
H8A C8 H8B 108.3 . . ?
N3 C9 C10 121.3(4) . . ?
N3 C9 C8 116.0(3) . . ?
C10 C9 C8 122.7(4) . . ?
C11 C10 C9 118.9(4) . . ?
C11 C10 H10 120.6 . . ?
C9 C10 H10 120.6 . . ?
C12 C11 C10 120.0(4) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 C13 118.2(4) . . ?
C11 C12 H12 120.9 . . ?
C13 C12 H12 120.9 . . ?
N3 C13 C12 122.3(4) . . ?
N3 C13 H13 118.8 . . ?
C12 C13 H13 118.8 . . ?
O2 C14 O3 125.8(3) . . ?
O2 C14 C14 117.5(4) . 2_666 ?
O3 C14 C14 116.7(4) . 2_666 ?
O4 C15 H15A 109.5 . . ?
O4 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
O4 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C15 O4 H4A 109.5 . . ?
O7 Cl1 O5 110.2(6) . . ?
O7 Cl1 O6 112.8(6) . . ?
O5 Cl1 O6 107.4(5) . . ?
O7 Cl1 O8 110.5(6) . . ?
O5 Cl1 O8 107.8(5) . . ?
O6 Cl1 O8 108.0(5) . . ?
O7' Cl1' O8' 108.9(9) . . ?
O7' Cl1' O6' 109.4(9) . . ?
O8' Cl1' O6' 110.9(10) . . ?
O7' Cl1' O5' 108.7(9) . . ?
O8' Cl1' O5' 108.8(9) . . ?
O6' Cl1' O5' 110.1(10) . . ?

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
O3 Zn1 O2 C14 -4.8(2) 2_666 . . . ?
N3 Zn1 O2 C14 95.9(3) . . . . ?
N1 Zn1 O2 C14 -108.4(3) . . . . ?
O1 Zn1 O2 C14 -5.2(6) . . . . ?
N2 Zn1 O2 C14 173.7(3) . . . . ?
O3 Zn1 N1 C1 34.7(3) 2_666 . . . ?
N3 Zn1 N1 C1 -149.4(3) . . . . ?
O1 Zn1 N1 C1 -54.7(3) . . . . ?
N2 Zn1 N1 C1 -159.1(3) . . . . ?
O2 Zn1 N1 C1 112.5(3) . . . . ?
O3 Zn1 N1 C5 -152.5(3) 2_666 . . . ?
N3 Zn1 N1 C5 23.4(5) . . . . ?
O1 Zn1 N1 C5 118.2(3) . . . . ?
N2 Zn1 N1 C5 13.8(3) . . . . ?
O2 Zn1 N1 C5 -74.6(3) . . . . ?
O3 Zn1 N2 C7 -171.3(4) 2_666 . . . ?
N3 Zn1 N2 C7 -87.3(3) . . . . ?
N1 Zn1 N2 C7 88.7(3) . . . . ?
O1 Zn1 N2 C7 2.0(3) . . . . ?
O2 Zn1 N2 C7 -177.8(3) . . . . ?
O3 Zn1 N2 C6 68.6(5) 2_666 . . . ?
N3 Zn1 N2 C6 152.7(3) . . . . ?
N1 Zn1 N2 C6 -31.4(2) . . . . ?
O1 Zn1 N2 C6 -118.1(2) . . . . ?
O2 Zn1 N2 C6 62.2(2) . . . . ?
O3 Zn1 N2 C8 -51.6(6) 2_666 . . . ?
N3 Zn1 N2 C8 32.5(2) . . . . ?
N1 Zn1 N2 C8 -151.6(3) . . . . ?
O1 Zn1 N2 C8 121.7(2) . . . . ?
O2 Zn1 N2 C8 -58.1(2) . . . . ?
O3 Zn1 N3 C13 -34.2(3) 2_666 . . . ?
N1 Zn1 N3 C13 149.9(3) . . . . ?
O1 Zn1 N3 C13 55.7(3) . . . . ?
N2 Zn1 N3 C13 159.5(3) . . . . ?
O2 Zn1 N3 C13 -111.5(3) . . . . ?
O3 Zn1 N3 C9 151.0(3) 2_666 . . . ?
N1 Zn1 N3 C9 -25.0(5) . . . . ?
O1 Zn1 N3 C9 -119.2(3) . . . . ?
N2 Zn1 N3 C9 -15.3(3) . . . . ?
O2 Zn1 N3 C9 73.7(3) . . . . ?
C5 N1 C1 C2 1.7(6) . . . . ?
Zn1 N1 C1 C2 174.3(3) . . . . ?
N1 C1 C2 C3 -2.3(7) . . . . ?
C1 C2 C3 C4 0.9(7) . . . . ?
C2 C3 C4 C5 1.0(7) . . . . ?
C1 N1 C5 C4 0.3(6) . . . . ?
Zn1 N1 C5 C4 -173.1(3) . . . . ?
C1 N1 C5 C6 -179.0(3) . . . . ?
Zn1 N1 C5 C6 7.6(4) . . . . ?
C3 C4 C5 N1 -1.6(6) . . . . ?
C3 C4 C5 C6 177.6(4) . . . . ?
C7 N2 C6 C5 -77.5(4) . . . . ?
C8 N2 C6 C5 157.9(3) . . . . ?
Zn1 N2 C6 C5 43.7(3) . . . . ?
N1 C5 C6 N2 -36.2(5) . . . . ?
C4 C5 C6 N2 144.6(4) . . . . ?
C7 N2 C8 C9 76.7(4) . . . . ?
C6 N2 C8 C9 -158.6(3) . . . . ?
Zn1 N2 C8 C9 -44.3(3) . . . . ?
C13 N3 C9 C10 -0.6(6) . . . . ?
Zn1 N3 C9 C10 174.6(3) . . . . ?
C13 N3 C9 C8 178.8(3) . . . . ?
Zn1 N3 C9 C8 -6.0(4) . . . . ?
N2 C8 C9 N3 35.4(5) . . . . ?
N2 C8 C9 C10 -145.2(4) . . . . ?
N3 C9 C10 C11 -1.0(6) . . . . ?
C8 C9 C10 C11 179.7(4) . . . . ?
C9 C10 C11 C12 1.9(7) . . . . ?
C10 C11 C12 C13 -1.2(7) . . . . ?
C9 N3 C13 C12 1.4(6) . . . . ?
Zn1 N3 C13 C12 -173.3(3) . . . . ?
C11 C12 C13 N3 -0.5(7) . . . . ?
Zn1 O2 C14 O3 -175.3(3) . . . . ?
Zn1 O2 C14 C14 3.5(5) . . . 2_666 ?
Zn1 O3 C14 O2 -175.6(3) 2_666 . . . ?
Zn1 O3 C14 C14 5.6(5) 2_666 . . 2_666 ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         0.787
_refine_diff_density_min         -0.336
_refine_diff_density_rms         0.072