Supplementary Material (ESI) for Dalton Transactions
This journal is © The Royal Society of Chemistry 2004

data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222

_publ_contact_author_name        'Prof Ying-Chih Lin'
_publ_contact_author_address     
;
Chemistry Department
National Taiwan University
Taipei
106
TAIWAN
;

_publ_contact_author_email       YCLIN@NTU.EDU.TW

_publ_section_title              
;
Synthesis of Photo-Luminescent Zn(II) Schiff Base
Complexes  and Its Derivative Containing Pd(II) Moiety
;
loop_
_publ_author_name
'Ying-Chih Lin'
'Ku-Hsien Chang'
'Chiung-Cheng Huang'
'Yi-Hung Liu'

data_ic9906
_database_code_depnum_ccdc_archive 'CCDC 226734'

_audit_creation_method           SHELXL
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_sum            'C40 H50 N4 O2 Zn'
_chemical_formula_weight         684.21
_chemical_melting_point          ?
_chemical_compound_source        ?

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   P2(1)/c

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

_cell_length_a                   12.9630(2)
_cell_length_b                   15.4880(3)
_cell_length_c                   18.8460(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.8310(10)
_cell_angle_gamma                90.00
_cell_volume                     3779.11(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    49453
_cell_measurement_theta_min      1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       mass
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1456
_exptl_absorpt_coefficient_mu    0.687
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.860
_exptl_absorpt_correction_T_max  0.903

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      295(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       'Nonius KappaCCD'
_diffrn_measurement_method       '\f-\w scans'
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            25763
_diffrn_reflns_av_R_equivalents  0.0481
_diffrn_reflns_av_sigmaI/netI    0.0512
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.05
_diffrn_reflns_theta_max         27.48
_reflns_number_total             8652
_reflns_number_observed          5761
_reflns_observed_criterion       >2sigma(I)

_computing_data_collection       'Nonius COLLECT'
_computing_cell_refinement       'Denzo-SMN & Scalepack'
_computing_data_reduction        'Denzo-SMN & Scalepack'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_molecular_graphics    SHELX
_computing_publication_material  SHELX

_refine_special_details          
;
Refinement on F^2^ for ALL reflections except for 50 with very negative F^2^
or flagged by the user for potential systematic errors.  Weighted R-factors
wR and all goodnesses 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 observed criterion
of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs 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 w=1/[\s^2^(Fo^2^)+(0.0734P)^2^+0.2059P] 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    ?
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0124(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         8602
_refine_ls_number_parameters     425
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0888
_refine_ls_R_factor_obs          0.0477
_refine_ls_wR_factor_all         0.1417
_refine_ls_wR_factor_obs         0.1143
_refine_ls_goodness_of_fit_all   1.054
_refine_ls_goodness_of_fit_obs   1.086
_refine_ls_restrained_S_all      1.088
_refine_ls_restrained_S_obs      1.086
_refine_ls_shift/esd_max         0.003
_refine_ls_shift/esd_mean        0.001

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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Zn1 Zn 0.64590(2) 0.12753(2) 0.095056(15) 0.04568(12) Uani 1 d . .
O1 O 0.73719(12) 0.19398(12) 0.03570(10) 0.0566(5) Uani 1 d . .
O2 O 0.75147(12) 0.04578(11) 0.13284(10) 0.0538(4) Uani 1 d . .
N1 N 0.6493(2) 0.21031(14) 0.18523(11) 0.0526(5) Uani 1 d . .
N2 N 0.52086(14) 0.17868(13) 0.03180(10) 0.0467(5) Uani 1 d . .
N3 N 0.53643(14) 0.03133(13) 0.10287(10) 0.0449(4) Uani 1 d . .
N4 N 0.3570(2) -0.0013(2) 0.08118(14) 0.0683(7) Uani 1 d . .
C1 C 0.6311(3) 0.2938(2) 0.1805(2) 0.0782(9) Uani 1 d . .
H1A H 0.6057(3) 0.3161(2) 0.1373(2) 0.094 Uiso 1 calc R .
C2 C 0.6482(3) 0.3496(2) 0.2368(2) 0.0973(13) Uani 1 d . .
H2A H 0.6331(3) 0.4080(2) 0.2316(2) 0.117 Uiso 1 calc R .
C3 C 0.6872(3) 0.3186(3) 0.2999(2) 0.0882(11) Uani 1 d . .
H3A H 0.7002(3) 0.3552(3) 0.3385(2) 0.106 Uiso 1 calc R .
C4 C 0.7067(3) 0.2333(3) 0.3052(2) 0.0882(11) Uani 1 d . .
H4A H 0.7333(3) 0.2100(3) 0.3478(2) 0.106 Uiso 1 calc R .
C5 C 0.6871(3) 0.1815(2) 0.2477(2) 0.0725(8) Uani 1 d . .
H5A H 0.7010(3) 0.1228(2) 0.2524(2) 0.087 Uiso 1 calc R .
C6 C 0.7191(2) 0.2693(2) 0.00793(13) 0.0467(5) Uani 1 d . .
C7 C 0.8025(2) 0.3284(2) -0.00039(14) 0.0512(6) Uani 1 d . .
C8 C 0.7813(2) 0.4079(2) -0.03033(14) 0.0549(6) Uani 1 d . .
H8A H 0.8359(2) 0.4464(2) -0.03363(14) 0.066 Uiso 1 calc R .
C9 C 0.6828(2) 0.4352(2) -0.05638(14) 0.0524(6) Uani 1 d . .
C10 C 0.6040(2) 0.3781(2) -0.04933(14) 0.0528(6) Uani 1 d . .
H10A H 0.5382(2) 0.3933(2) -0.06694(14) 0.063 Uiso 1 calc R .
C11 C 0.6178(2) 0.2967(2) -0.01645(13) 0.0477(6) Uani 1 d . .
C12 C 0.5273(2) 0.2459(2) -0.00826(13) 0.0491(6) Uani 1 d . .
H12A H 0.4677(2) 0.2627(2) -0.03407(13) 0.059 Uiso 1 calc R .
C13 C 0.7454(2) -0.0330(2) 0.15449(12) 0.0444(5) Uani 1 d . .
C14 C 0.8381(2) -0.0788(2) 0.17731(12) 0.0473(6) Uani 1 d . .
C15 C 0.8289(2) -0.1628(2) 0.19895(13) 0.0523(6) Uani 1 d . .
H15A H 0.8894(2) -0.1917(2) 0.21304(13) 0.063 Uiso 1 calc R .
C16 C 0.7357(2) -0.2091(2) 0.20169(13) 0.0522(6) Uani 1 d . .
C17 C 0.6481(2) -0.1654(2) 0.18039(13) 0.0510(6) Uani 1 d . .
H17A H 0.5848(2) -0.1934(2) 0.18196(13) 0.061 Uiso 1 calc R .
C18 C 0.6500(2) -0.0793(2) 0.15609(12) 0.0447(5) Uani 1 d . .
C19 C 0.5532(2) -0.0451(2) 0.12951(13) 0.0470(6) Uani 1 d . .
H19A H 0.4962(2) -0.0814(2) 0.13149(13) 0.056 Uiso 1 calc R .
C20 C 0.4372(2) 0.0526(2) 0.07361(13) 0.0460(5) Uani 1 d . .
C21 C 0.4281(2) 0.1315(2) 0.03704(13) 0.0445(5) Uani 1 d . .
C22 C 0.3333(2) 0.1558(2) 0.00882(14) 0.0571(7) Uani 1 d . .
H22A H 0.3241(2) 0.2083(2) -0.01464(14) 0.069 Uiso 1 calc R .
C23 C 0.2506(2) 0.0991(2) 0.0164(2) 0.0710(9) Uani 1 d . .
H23A H 0.1851(2) 0.1137(2) -0.0021(2) 0.085 Uiso 1 calc R .
C24 C 0.2658(2) 0.0230(2) 0.0508(2) 0.0769(9) Uani 1 d . .
H24A H 0.2100(2) -0.0144(2) 0.0536(2) 0.092 Uiso 1 calc R .
C25 C 0.9121(2) 0.3032(2) 0.0262(2) 0.0707(8) Uani 1 d . .
C26 C 0.9484(3) 0.2250(2) -0.0154(3) 0.1003(13) Uani 1 d . .
H26A H 1.0170(3) 0.2095(2) 0.0014(3) 0.150 Uiso 1 calc R .
H26B H 0.9485(3) 0.2391(2) -0.0650(3) 0.150 Uiso 1 calc R .
H26C H 0.9026(3) 0.1773(2) -0.0087(3) 0.150 Uiso 1 calc R .
C27 C 0.9144(3) 0.2818(3) 0.1060(2) 0.1064(14) Uani 1 d . .
H27A H 0.8915(3) 0.3311(3) 0.1319(2) 0.160 Uiso 1 calc R .
H27B H 0.9836(3) 0.2672(3) 0.1222(2) 0.160 Uiso 1 calc R .
H27C H 0.8695(3) 0.2338(3) 0.1138(2) 0.160 Uiso 1 calc R .
C28 C 0.9903(3) 0.3765(3) 0.0144(3) 0.127(2) Uani 1 d . .
H28A H 0.9703(3) 0.4272(3) 0.0398(3) 0.190 Uiso 1 calc R .
H28B H 0.9913(3) 0.3894(3) -0.0354(3) 0.190 Uiso 1 calc R .
H28C H 1.0579(3) 0.3586(3) 0.0316(3) 0.190 Uiso 1 calc R .
C29 C 0.6691(2) 0.5259(2) -0.0878(2) 0.0627(7) Uani 1 d . .
C30 C 0.5619(3) 0.5390(3) -0.1227(3) 0.1088(15) Uani 1 d . .
H30A H 0.5108(3) 0.5291(3) -0.0884(3) 0.163 Uiso 1 calc R .
H30B H 0.5515(3) 0.4992(3) -0.1614(3) 0.163 Uiso 1 calc R .
H30C H 0.5557(3) 0.5971(3) -0.1402(3) 0.163 Uiso 1 calc R .
C31 C 0.7487(3) 0.5422(2) -0.1436(2) 0.0781(9) Uani 1 d . .
H31A H 0.8170(3) 0.5343(2) -0.1225(2) 0.117 Uiso 1 calc R .
H31B H 0.7416(3) 0.6003(2) -0.1610(2) 0.117 Uiso 1 calc R .
H31C H 0.7375(3) 0.5025(2) -0.1823(2) 0.117 Uiso 1 calc R .
C32 C 0.6874(3) 0.5921(2) -0.0279(2) 0.0919(11) Uani 1 d . .
H32A H 0.7551(3) 0.5839(2) -0.0059(2) 0.138 Uiso 1 calc R .
H32B H 0.6365(3) 0.5846(2) 0.0069(2) 0.138 Uiso 1 calc R .
H32C H 0.6822(3) 0.6494(2) -0.0472(2) 0.138 Uiso 1 calc R .
C33 C 0.7357(2) -0.3030(2) 0.2270(2) 0.0674(8) Uani 1 d . .
C34 C 0.6271(3) -0.3401(3) 0.2292(3) 0.140(2) Uani 1 d . .
H34A H 0.5929(3) -0.3353(3) 0.1830(3) 0.211 Uiso 1 calc R .
H34B H 0.5890(3) -0.3086(3) 0.2631(3) 0.211 Uiso 1 calc R .
H34C H 0.6310(3) -0.3998(3) 0.2428(3) 0.211 Uiso 1 calc R .
C35 C 0.7900(3) -0.3106(2) 0.3002(2) 0.0912(11) Uani 1 d . .
H35A H 0.8585(3) -0.2873(2) 0.2988(2) 0.137 Uiso 1 calc R .
H35B H 0.7939(3) -0.3703(2) 0.3138(2) 0.137 Uiso 1 calc R .
H35C H 0.7519(3) -0.2791(2) 0.3340(2) 0.137 Uiso 1 calc R .
C36 C 0.7956(4) -0.3584(2) 0.1757(2) 0.115(2) Uani 1 d . .
H36A H 0.7630(4) -0.3549(2) 0.1290(2) 0.173 Uiso 1 calc R .
H36B H 0.7961(4) -0.4174(2) 0.1915(2) 0.173 Uiso 1 calc R .
H36C H 0.8653(4) -0.3377(2) 0.1746(2) 0.173 Uiso 1 calc R .
C37 C 0.9433(2) -0.0310(2) 0.1780(2) 0.0607(7) Uani 1 d . .
C38 C 1.0328(2) -0.0900(3) 0.2046(2) 0.0927(12) Uani 1 d . .
H38A H 1.0206(2) -0.1097(3) 0.2517(2) 0.139 Uiso 1 calc R .
H38C H 1.0965(2) -0.0582(3) 0.2052(2) 0.139 Uiso 1 calc R .
H38D H 1.0372(2) -0.1387(3) 0.1734(2) 0.139 Uiso 1 calc R .
C39 C 0.9665(2) -0.0015(2) 0.1030(2) 0.0713(8) Uani 1 d . .
H39C H 0.9672(2) -0.0507(2) 0.0720(2) 0.107 Uiso 1 calc R .
H39D H 1.0327(2) 0.0264(2) 0.1039(2) 0.107 Uiso 1 calc R .
H39A H 0.9142(2) 0.0383(2) 0.0859(2) 0.107 Uiso 1 calc R .
C40 C 0.9421(2) 0.0474(2) 0.2278(2) 0.0826(10) Uani 1 d . .
H40C H 0.9276(2) 0.0286(2) 0.2748(2) 0.124 Uiso 1 calc R .
H40D H 0.8896(2) 0.0871(2) 0.2108(2) 0.124 Uiso 1 calc R .
H40A H 1.0082(2) 0.0754(2) 0.2288(2) 0.124 Uiso 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 0.0397(2) 0.0419(2) 0.0550(2) 0.00342(12) -0.00236(11) -0.00167(11)
O1 0.0422(9) 0.0518(11) 0.0758(12) 0.0168(9) 0.0030(8) 0.0008(8)
O2 0.0405(9) 0.0451(10) 0.0753(12) 0.0081(8) -0.0011(8) -0.0018(7)
N1 0.0516(12) 0.0494(13) 0.0565(13) -0.0022(10) 0.0000(9) 0.0052(10)
N2 0.0409(10) 0.0475(12) 0.0513(11) 0.0040(9) -0.0022(8) -0.0004(9)
N3 0.0384(10) 0.0431(11) 0.0531(11) 0.0018(9) 0.0000(8) 0.0000(8)
N4 0.0453(12) 0.064(2) 0.096(2) -0.0021(13) 0.0077(11) -0.0092(11)
C1 0.099(2) 0.059(2) 0.075(2) -0.010(2) -0.018(2) 0.024(2)
C2 0.133(3) 0.062(2) 0.095(3) -0.023(2) -0.012(2) 0.023(2)
C3 0.092(2) 0.094(3) 0.078(2) -0.033(2) -0.002(2) 0.001(2)
C4 0.110(3) 0.100(3) 0.054(2) -0.006(2) -0.005(2) 0.017(2)
C5 0.100(2) 0.061(2) 0.056(2) 0.0033(14) 0.003(2) 0.007(2)
C6 0.0467(13) 0.0463(14) 0.0472(13) 0.0050(11) 0.0041(10) -0.0001(11)
C7 0.0453(13) 0.0471(15) 0.061(2) 0.0023(12) 0.0014(11) 0.0006(11)
C8 0.0493(14) 0.0476(15) 0.068(2) 0.0045(13) 0.0027(12) -0.0043(12)
C9 0.0544(14) 0.0468(14) 0.0561(14) 0.0059(11) 0.0061(11) 0.0006(12)
C10 0.0486(14) 0.055(2) 0.0547(14) 0.0098(12) -0.0010(11) 0.0058(12)
C11 0.0441(12) 0.0491(14) 0.0498(13) 0.0068(11) 0.0018(10) -0.0001(11)
C12 0.0432(13) 0.053(2) 0.0502(13) 0.0023(11) -0.0016(10) 0.0031(11)
C13 0.0438(12) 0.0466(14) 0.0429(12) -0.0010(10) 0.0030(9) 0.0025(10)
C14 0.0421(12) 0.053(2) 0.0463(13) 0.0025(11) -0.0011(10) 0.0009(11)
C15 0.0489(14) 0.053(2) 0.0542(14) 0.0030(12) -0.0040(11) 0.0082(12)
C16 0.0580(15) 0.0449(14) 0.0529(14) 0.0037(11) -0.0048(11) 0.0032(12)
C17 0.0514(14) 0.0471(14) 0.0541(14) 0.0022(12) -0.0018(11) -0.0036(12)
C18 0.0436(12) 0.0428(13) 0.0478(13) 0.0013(10) 0.0016(10) 0.0006(10)
C19 0.0421(12) 0.0469(14) 0.0520(13) 0.0006(11) 0.0039(10) -0.0037(10)
C20 0.0369(11) 0.0477(14) 0.0532(14) -0.0025(11) 0.0012(10) -0.0014(10)
C21 0.0368(11) 0.0502(14) 0.0462(12) -0.0046(11) -0.0013(9) -0.0004(10)
C22 0.0505(15) 0.067(2) 0.0529(15) -0.0017(13) -0.0031(11) 0.0161(13)
C23 0.0380(14) 0.106(3) 0.068(2) -0.018(2) -0.0117(12) 0.010(2)
C24 0.044(2) 0.077(2) 0.110(3) -0.015(2) 0.004(2) -0.0104(15)
C25 0.0427(14) 0.058(2) 0.110(2) 0.016(2) -0.0096(14) -0.0043(13)
C26 0.061(2) 0.084(3) 0.159(4) 0.006(2) 0.027(2) 0.017(2)
C27 0.082(2) 0.116(3) 0.116(3) 0.014(3) -0.047(2) 0.001(2)
C28 0.055(2) 0.084(3) 0.237(6) 0.042(3) -0.031(3) -0.022(2)
C29 0.065(2) 0.048(2) 0.076(2) 0.0153(14) 0.0088(14) 0.0029(13)
C30 0.078(2) 0.080(3) 0.166(4) 0.063(3) -0.018(2) 0.004(2)
C31 0.093(2) 0.066(2) 0.076(2) 0.019(2) 0.018(2) -0.002(2)
C32 0.117(3) 0.057(2) 0.105(3) -0.002(2) 0.029(2) 0.009(2)
C33 0.075(2) 0.047(2) 0.078(2) 0.0109(14) -0.0159(15) 0.0001(14)
C34 0.095(3) 0.071(3) 0.251(6) 0.074(3) -0.036(3) -0.021(2)
C35 0.117(3) 0.070(2) 0.085(2) 0.025(2) -0.011(2) 0.005(2)
C36 0.180(5) 0.057(2) 0.108(3) -0.010(2) -0.010(3) 0.034(3)
C37 0.0424(13) 0.069(2) 0.070(2) 0.0099(14) -0.0042(12) 0.0024(13)
C38 0.047(2) 0.109(3) 0.120(3) 0.034(2) -0.021(2) 0.001(2)
C39 0.0456(15) 0.086(2) 0.083(2) 0.015(2) 0.0097(13) -0.0034(14)
C40 0.064(2) 0.096(3) 0.087(2) -0.010(2) -0.009(2) -0.024(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 O1 1.960(2) . ?
Zn1 O2 1.971(2) . ?
Zn1 N3 2.068(2) . ?
Zn1 N2 2.118(2) . ?
Zn1 N1 2.127(2) . ?
O1 C6 1.295(3) . ?
O2 C13 1.290(3) . ?
N1 C1 1.317(4) . ?
N1 C5 1.330(3) . ?
N2 C12 1.291(3) . ?
N2 C21 1.415(3) . ?
N3 C19 1.300(3) . ?
N3 C20 1.414(3) . ?
N4 C24 1.341(4) . ?
N4 C20 1.347(3) . ?
C1 C2 1.378(5) . ?
C2 C3 1.358(5) . ?
C3 C4 1.347(5) . ?
C4 C5 1.363(4) . ?
C6 C7 1.432(3) . ?
C6 C11 1.433(3) . ?
C7 C8 1.376(4) . ?
C7 C25 1.533(3) . ?
C8 C9 1.410(3) . ?
C9 C10 1.363(4) . ?
C9 C29 1.532(4) . ?
C10 C11 1.412(3) . ?
C11 C12 1.427(3) . ?
C13 C18 1.431(3) . ?
C13 C14 1.443(3) . ?
C14 C15 1.370(4) . ?
C14 C37 1.551(3) . ?
C15 C16 1.409(4) . ?
C16 C17 1.366(3) . ?
C16 C33 1.531(4) . ?
C17 C18 1.410(4) . ?
C18 C19 1.429(3) . ?
C20 C21 1.405(3) . ?
C21 C22 1.368(3) . ?
C22 C23 1.398(4) . ?
C23 C24 1.355(5) . ?
C25 C26 1.530(5) . ?
C25 C27 1.538(5) . ?
C25 C28 1.545(4) . ?
C29 C30 1.521(4) . ?
C29 C31 1.531(4) . ?
C29 C32 1.536(5) . ?
C33 C35 1.522(4) . ?
C33 C34 1.523(5) . ?
C33 C36 1.531(5) . ?
C37 C39 1.530(4) . ?
C37 C40 1.534(4) . ?
C37 C38 1.541(4) . ?

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 O2 96.63(7) . . ?
O1 Zn1 N3 148.73(8) . . ?
O2 Zn1 N3 88.74(7) . . ?
O1 Zn1 N2 87.09(7) . . ?
O2 Zn1 N2 160.36(8) . . ?
N3 Zn1 N2 78.50(7) . . ?
O1 Zn1 N1 98.64(8) . . ?
O2 Zn1 N1 96.43(8) . . ?
N3 Zn1 N1 111.38(8) . . ?
N2 Zn1 N1 102.08(8) . . ?
C6 O1 Zn1 126.9(2) . . ?
C13 O2 Zn1 132.03(15) . . ?
C1 N1 C5 116.5(3) . . ?
C1 N1 Zn1 122.8(2) . . ?
C5 N1 Zn1 119.8(2) . . ?
C12 N2 C21 122.5(2) . . ?
C12 N2 Zn1 124.1(2) . . ?
C21 N2 Zn1 113.41(15) . . ?
C19 N3 C20 119.7(2) . . ?
C19 N3 Zn1 125.5(2) . . ?
C20 N3 Zn1 114.75(15) . . ?
C24 N4 C20 116.7(3) . . ?
N1 C1 C2 122.8(3) . . ?
C3 C2 C1 119.5(3) . . ?
C4 C3 C2 118.2(3) . . ?
C3 C4 C5 119.4(3) . . ?
N1 C5 C4 123.6(3) . . ?
O1 C6 C7 119.8(2) . . ?
O1 C6 C11 122.7(2) . . ?
C7 C6 C11 117.4(2) . . ?
C8 C7 C6 118.7(2) . . ?
C8 C7 C25 121.7(2) . . ?
C6 C7 C25 119.6(2) . . ?
C7 C8 C9 124.7(2) . . ?
C10 C9 C8 116.3(2) . . ?
C10 C9 C29 124.1(2) . . ?
C8 C9 C29 119.6(2) . . ?
C9 C10 C11 122.8(2) . . ?
C10 C11 C12 116.9(2) . . ?
C10 C11 C6 120.0(2) . . ?
C12 C11 C6 123.2(2) . . ?
N2 C12 C11 125.8(2) . . ?
O2 C13 C18 123.2(2) . . ?
O2 C13 C14 119.7(2) . . ?
C18 C13 C14 117.1(2) . . ?
C15 C14 C13 118.2(2) . . ?
C15 C14 C37 122.7(2) . . ?
C13 C14 C37 119.2(2) . . ?
C14 C15 C16 125.6(2) . . ?
C17 C16 C15 116.1(2) . . ?
C17 C16 C33 123.4(2) . . ?
C15 C16 C33 120.5(2) . . ?
C16 C17 C18 122.5(2) . . ?
C17 C18 C19 115.8(2) . . ?
C17 C18 C13 120.7(2) . . ?
C19 C18 C13 123.5(2) . . ?
N3 C19 C18 126.9(2) . . ?
N4 C20 C21 123.0(2) . . ?
N4 C20 N3 120.4(2) . . ?
C21 C20 N3 116.5(2) . . ?
C22 C21 C20 118.8(2) . . ?
C22 C21 N2 125.6(2) . . ?
C20 C21 N2 115.6(2) . . ?
C21 C22 C23 117.8(3) . . ?
C24 C23 C22 120.1(3) . . ?
N4 C24 C23 123.6(3) . . ?
C26 C25 C7 109.7(3) . . ?
C26 C25 C27 109.8(3) . . ?
C7 C25 C27 110.3(3) . . ?
C26 C25 C28 106.7(3) . . ?
C7 C25 C28 111.7(3) . . ?
C27 C25 C28 108.5(3) . . ?
C30 C29 C31 108.3(3) . . ?
C30 C29 C9 112.1(2) . . ?
C31 C29 C9 110.4(2) . . ?
C30 C29 C32 109.5(3) . . ?
C31 C29 C32 108.0(3) . . ?
C9 C29 C32 108.6(2) . . ?
C35 C33 C34 109.5(3) . . ?
C35 C33 C36 107.6(3) . . ?
C34 C33 C36 107.7(4) . . ?
C35 C33 C16 110.4(2) . . ?
C34 C33 C16 112.4(3) . . ?
C36 C33 C16 109.2(3) . . ?
C39 C37 C40 109.7(3) . . ?
C39 C37 C38 107.4(2) . . ?
C40 C37 C38 107.5(3) . . ?
C39 C37 C14 110.3(2) . . ?
C40 C37 C14 110.3(2) . . ?
C38 C37 C14 111.6(2) . . ?

_refine_diff_density_max         0.457
_refine_diff_density_min         -0.428
_refine_diff_density_rms         0.139