# Supplementary Material (ESI) for New Journal of Chemistry
# This journal is (c) The Royal Society of Chemistry and 
# The Centre National de la Recherche Scientifique, 2007


data_global
_journal_name_full               'New J.Chem.'
_journal_coden_Cambridge         0440

_publ_contact_author_name        'Xingqiang Lu'
_publ_contact_author_address     
;
Department of Chemical Engineering
Shaanxi Key Laboratory of Physico-inorganic Chemistry
Northwest University
Xi'an
710069
China

;

_publ_contact_author_email       lvxq@Mnwu.edu.cn

_publ_section_title              
;
Tetranuclear NIR luminescent Schiff-base Zn-Nd complexes
;
loop_
_publ_author_name
'Xingqiang Lu'
'Weiyu Bi'
'Wenli Cai'
'Jirong Song'
'Jianxin Meng'
;
Wai-Yeung Wong
;
'Wai-Kwok Wong'

# Attachment 'Complex-2(08-2-07).CIF'

data_2
_database_code_depnum_ccdc_archive 'CCDC 652822'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H49 N12 Nd2 O27 Zn2'
_chemical_formula_weight         1669.23

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'
Nd Nd -0.1943 3.0179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   9.5651(5)
_cell_length_b                   10.5104(6)
_cell_length_c                   16.2642(9)
_cell_angle_alpha                77.6550(10)
_cell_angle_beta                 80.6800(10)
_cell_angle_gamma                74.2530(10)
_cell_volume                     1527.92(15)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.814
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             829
_exptl_absorpt_coefficient_mu    2.542
_exptl_absorpt_correction_type   SADABS
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_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  'Bruker Smart CCD'
_diffrn_measurement_method       'w scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9100
_diffrn_reflns_av_R_equivalents  0.0139
_diffrn_reflns_av_sigmaI/netI    0.0251
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.05
_diffrn_reflns_theta_max         28.31
_reflns_number_total             6658
_reflns_number_gt                6169
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0418P)^2^+0.5096P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0000(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         6658
_refine_ls_number_parameters     422
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0281
_refine_ls_R_factor_gt           0.0256
_refine_ls_wR_factor_ref         0.0696
_refine_ls_wR_factor_gt          0.0680
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          4.674
_refine_ls_shift/su_mean         0.036

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
Nd1 Nd 0.420317(14) -0.148889(13) 0.260975(8) 0.03688(6) Uani 1 1 d . . .
Zn1 Zn 0.29104(3) 0.18741(3) 0.294593(18) 0.04019(8) Uani 1 1 d . . .
C4 C -0.1582(4) 0.1026(5) 0.1489(3) 0.0865(13) Uani 1 1 d . . .
H4A H -0.2451 0.1115 0.1270 0.104 Uiso 1 1 calc R . .
N6 N 0.3745(2) 0.3019(2) 0.18816(13) 0.0411(5) Uani 1 1 d . . .
C17 C 0.5637(3) 0.0265(3) 0.36262(16) 0.0433(6) Uani 1 1 d . . .
C21 C 0.4748(3) 0.4580(2) 0.03949(15) 0.0375(5) Uani 1 1 d . . .
N2 N 0.3107(3) 0.2534(3) 0.39895(15) 0.0577(7) Uani 1 1 d . . .
C22 C 0.4979(3) 0.4718(3) 0.11890(16) 0.0477(6) Uani 1 1 d . . .
H22A H 0.5485 0.5335 0.1237 0.057 Uiso 1 1 calc R . .
C2 C 0.0939(3) -0.0072(3) 0.16174(19) 0.0531(7) Uani 1 1 d . . .
C7 C 0.1018(3) 0.0778(3) 0.21513(17) 0.0461(6) Uani 1 1 d . . .
C23 C 0.4457(3) 0.3937(3) 0.19090(17) 0.0477(6) Uani 1 1 d . . .
H23A H 0.4608 0.4057 0.2435 0.057 Uiso 1 1 calc R . .
C20 C 0.4017(3) 0.3615(3) 0.03755(16) 0.0486(6) Uani 1 1 d . . .
H20A H 0.3841 0.3478 -0.0141 0.058 Uiso 1 1 calc R . .
C12 C 0.5554(4) 0.1204(3) 0.41509(17) 0.0529(7) Uani 1 1 d . . .
C19 C 0.3550(3) 0.2858(3) 0.11195(17) 0.0486(6) Uani 1 1 d . . .
H19A H 0.3078 0.2206 0.1089 0.058 Uiso 1 1 calc R . .
C16 C 0.6952(3) -0.0657(3) 0.34721(18) 0.0502(7) Uani 1 1 d . . .
N1 N 0.0768(3) 0.2810(3) 0.3226(2) 0.0689(8) Uani 1 1 d . . .
C6 C -0.0252(3) 0.1754(4) 0.2369(2) 0.0592(8) Uani 1 1 d . . .
C11 C 0.4239(4) 0.2186(3) 0.43752(19) 0.0593(8) Uani 1 1 d . . .
H11A H 0.4222 0.2591 0.4834 0.071 Uiso 1 1 calc R . .
C13 C 0.6809(5) 0.1153(4) 0.4512(2) 0.0705(10) Uani 1 1 d . . .
H13A H 0.6767 0.1748 0.4870 0.085 Uiso 1 1 calc R . .
C8 C -0.0329(4) 0.2650(4) 0.2948(3) 0.0710(9) Uani 1 1 d . . .
H8A H -0.1249 0.3145 0.3129 0.085 Uiso 1 1 calc R . .
C3 C -0.0337(4) 0.0051(4) 0.1267(2) 0.0739(11) Uani 1 1 d . . .
H3A H -0.0361 -0.0500 0.0894 0.089 Uiso 1 1 calc R . .
C10 C 0.1706(6) 0.3409(4) 0.4302(3) 0.1009(17) Uani 1 1 d . . .
H10A H 0.1343 0.2943 0.4842 0.121 Uiso 1 1 calc R . .
H10B H 0.1905 0.4216 0.4404 0.121 Uiso 1 1 calc R . .
O1 O 0.2231(2) -0.1018(2) 0.14827(13) 0.0566(5) Uani 1 1 d . . .
O4 O 0.6892(2) -0.1514(2) 0.29328(14) 0.0532(5) Uani 1 1 d . . .
O6 O 0.2614(3) -0.3212(3) 0.29765(16) 0.0667(6) Uani 1 1 d . . .
O7 O 0.2053(3) -0.1680(2) 0.37415(17) 0.0680(6) Uani 1 1 d . . .
O9 O 0.5342(3) -0.0033(2) 0.13361(14) 0.0582(5) Uani 1 1 d . . .
O13 O 0.5029(3) -0.3212(2) 0.39043(14) 0.0610(5) Uani 1 1 d . . .
O11 O 0.5731(3) -0.3931(2) 0.27262(16) 0.0646(6) Uani 1 1 d . . .
O8 O 0.5657(3) -0.2104(2) 0.12602(14) 0.0657(6) Uani 1 1 d . . .
N4 N 0.5918(3) -0.0971(3) 0.09350(16) 0.0575(6) Uani 1 1 d . . .
N3 N 0.1892(3) -0.2768(3) 0.3615(2) 0.0610(7) Uani 1 1 d . . .
N5 N 0.5705(3) -0.4169(3) 0.3522(2) 0.0679(8) Uani 1 1 d . . .
C15 C 0.8191(4) -0.0678(4) 0.3817(2) 0.0696(10) Uani 1 1 d . . .
H15A H 0.9071 -0.1290 0.3701 0.083 Uiso 1 1 calc R . .
C1 C 0.2270(5) -0.1913(4) 0.0926(3) 0.0872(13) Uani 1 1 d . . .
H1A H 0.1474 -0.1548 0.0585 0.131 Uiso 1 1 calc R . .
H1B H 0.2184 -0.2770 0.1253 0.131 Uiso 1 1 calc R . .
H1C H 0.3179 -0.2022 0.0565 0.131 Uiso 1 1 calc R . .
C5 C -0.1537(4) 0.1835(5) 0.2018(3) 0.0822(13) Uani 1 1 d . . .
H5A H -0.2383 0.2471 0.2158 0.099 Uiso 1 1 calc R . .
C18 C 0.8201(4) -0.2497(4) 0.2758(3) 0.0762(10) Uani 1 1 d . . .
H18A H 0.9007 -0.2278 0.2932 0.114 Uiso 1 1 calc R . .
H18B H 0.8371 -0.2512 0.2162 0.114 Uiso 1 1 calc R . .
H18C H 0.8108 -0.3364 0.3064 0.114 Uiso 1 1 calc R . .
O3 O 0.4491(2) 0.01936(18) 0.32749(11) 0.0419(4) Uani 1 1 d . . .
O2 O 0.2301(2) 0.05746(18) 0.24344(12) 0.0439(4) Uani 1 1 d . . .
O5 O 0.1047(3) -0.3360(3) 0.4095(2) 0.0975(10) Uani 1 1 d . . .
O10 O 0.6716(4) -0.0827(4) 0.02773(17) 0.0959(9) Uani 1 1 d . . .
O12 O 0.6293(5) -0.5269(4) 0.3898(3) 0.1388(17) Uani 1 1 d . . .
C14 C 0.8087(5) 0.0243(5) 0.4343(3) 0.0809(12) Uani 1 1 d . . .
H14A H 0.8909 0.0234 0.4583 0.097 Uiso 1 1 calc R . .
C9 C 0.0622(6) 0.3783(7) 0.3775(4) 0.134(3) Uani 1 1 d . . .
H9A H -0.0121 0.4566 0.3768 0.161 Uiso 1 1 calc R . .
O14 O 0.0000 0.5000 0.0000 0.271(7) Uani 1 2 d S . .
C24 C -0.0306(19) 0.541(2) 0.1082(11) 0.305(10) Uani 1 1 d . . .
H24A H -0.1297 0.5640 0.1358 0.366 Uiso 1 1 calc R . .
H24B H 0.0466 0.5049 0.1449 0.366 Uiso 1 1 calc R . .
C25 C 0.008(2) 0.620(2) 0.010(2) 0.45(2) Uani 1 1 d . . .
H25A H -0.0685 0.6956 -0.0115 0.539 Uiso 1 1 calc R . .
H25B H 0.1041 0.6378 -0.0025 0.539 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
Nd1 0.04202(9) 0.03722(8) 0.03453(8) -0.00873(5) -0.00420(5) -0.01318(6)
Zn1 0.04966(17) 0.03799(15) 0.03307(15) -0.00605(11) 0.00114(12) -0.01457(12)
C4 0.057(2) 0.108(3) 0.095(3) 0.014(3) -0.034(2) -0.033(2)
N6 0.0510(12) 0.0396(11) 0.0335(10) -0.0049(9) -0.0010(9) -0.0158(9)
C17 0.0517(15) 0.0499(14) 0.0341(12) 0.0012(11) -0.0091(11) -0.0263(12)
C21 0.0466(13) 0.0342(12) 0.0318(12) -0.0044(9) -0.0006(10) -0.0133(10)
N2 0.089(2) 0.0460(13) 0.0371(12) -0.0116(10) -0.0038(12) -0.0131(13)
C22 0.0681(18) 0.0488(15) 0.0351(13) -0.0037(11) -0.0065(12) -0.0317(13)
C2 0.0524(16) 0.0595(17) 0.0504(16) 0.0078(13) -0.0174(13) -0.0261(14)
C7 0.0406(13) 0.0496(15) 0.0455(14) 0.0101(12) -0.0084(11) -0.0190(11)
C23 0.0684(18) 0.0495(15) 0.0325(12) -0.0059(11) -0.0060(12) -0.0274(13)
C20 0.0737(19) 0.0509(15) 0.0310(12) -0.0065(11) -0.0030(12) -0.0338(14)
C12 0.074(2) 0.0634(18) 0.0332(13) 0.0007(12) -0.0136(13) -0.0390(16)
C19 0.0686(18) 0.0495(15) 0.0374(13) -0.0069(11) -0.0026(12) -0.0329(14)
C16 0.0549(16) 0.0565(16) 0.0444(15) 0.0053(12) -0.0150(12) -0.0276(13)
N1 0.0585(17) 0.0684(18) 0.0748(19) -0.0273(15) 0.0110(14) -0.0064(14)
C6 0.0446(15) 0.0622(19) 0.0625(19) 0.0104(15) -0.0046(13) -0.0171(14)
C11 0.098(3) 0.0516(16) 0.0361(14) -0.0116(12) -0.0042(15) -0.0309(17)
C13 0.092(3) 0.085(2) 0.0542(19) -0.0028(17) -0.0290(18) -0.050(2)
C8 0.0495(18) 0.070(2) 0.083(3) -0.0095(19) 0.0083(17) -0.0080(16)
C3 0.072(2) 0.091(3) 0.069(2) 0.0072(19) -0.0313(18) -0.042(2)
C10 0.143(4) 0.071(3) 0.068(2) -0.034(2) -0.013(3) 0.026(3)
O1 0.0675(13) 0.0598(12) 0.0523(12) -0.0114(10) -0.0205(10) -0.0231(10)
O4 0.0428(10) 0.0568(12) 0.0599(12) -0.0101(10) -0.0097(9) -0.0101(9)
O6 0.0742(15) 0.0731(15) 0.0641(14) -0.0155(12) -0.0035(12) -0.0368(12)
O7 0.0661(14) 0.0510(12) 0.0776(16) -0.0107(11) 0.0166(12) -0.0139(11)
O9 0.0685(14) 0.0573(12) 0.0519(12) -0.0091(10) -0.0008(10) -0.0245(11)
O13 0.0731(14) 0.0621(13) 0.0471(11) -0.0044(10) -0.0117(10) -0.0168(11)
O11 0.0718(15) 0.0525(12) 0.0656(14) -0.0182(11) 0.0015(11) -0.0084(11)
O8 0.0906(17) 0.0645(14) 0.0460(12) -0.0197(10) 0.0085(11) -0.0277(13)
N4 0.0619(15) 0.0765(18) 0.0388(12) -0.0110(12) -0.0015(11) -0.0268(14)
N3 0.0467(14) 0.0512(15) 0.0760(19) 0.0037(13) -0.0003(13) -0.0123(11)
N5 0.0617(17) 0.0535(16) 0.073(2) 0.0039(14) -0.0009(14) -0.0046(13)
C15 0.0566(19) 0.081(2) 0.073(2) 0.0071(18) -0.0258(17) -0.0260(17)
C1 0.104(3) 0.091(3) 0.089(3) -0.041(2) -0.031(2) -0.030(2)
C5 0.0420(17) 0.095(3) 0.093(3) 0.022(2) -0.0155(18) -0.0143(18)
C18 0.0495(18) 0.073(2) 0.100(3) -0.017(2) -0.0042(18) -0.0072(16)
O3 0.0453(10) 0.0445(9) 0.0413(9) -0.0112(8) -0.0108(7) -0.0135(8)
O2 0.0410(9) 0.0422(9) 0.0510(11) -0.0055(8) -0.0108(8) -0.0134(8)
O5 0.0731(17) 0.0652(16) 0.134(3) 0.0036(17) 0.0343(17) -0.0262(14)
O10 0.113(2) 0.120(2) 0.0558(15) -0.0182(16) 0.0298(15) -0.053(2)
O12 0.137(3) 0.078(2) 0.133(3) 0.037(2) 0.009(3) 0.030(2)
C14 0.090(3) 0.104(3) 0.070(2) 0.004(2) -0.042(2) -0.055(3)
C9 0.084(3) 0.161(6) 0.170(6) -0.124(5) -0.016(4) 0.024(3)
O14 0.259(15) 0.190(12) 0.40(2) -0.074(14) -0.049(14) -0.091(11)
C24 0.311(19) 0.239(17) 0.29(2) -0.083(16) 0.096(16) 0.010(14)
C25 0.33(2) 0.25(2) 0.81(6) 0.11(3) -0.27(3) -0.178(19)

_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
Nd1 O3 2.3564(17) . ?
Nd1 O2 2.4202(18) . ?
Nd1 O8 2.510(2) . ?
Nd1 O13 2.543(2) . ?
Nd1 O7 2.549(2) . ?
Nd1 O11 2.570(2) . ?
Nd1 O9 2.576(2) . ?
Nd1 O6 2.586(2) . ?
Nd1 O4 2.6990(19) . ?
Nd1 O1 2.7181(19) . ?
Nd1 N4 2.968(3) . ?
Nd1 N3 2.978(3) . ?
Zn1 O2 1.9932(18) . ?
Zn1 N2 2.018(2) . ?
Zn1 O3 2.0251(18) . ?
Zn1 N1 2.042(3) . ?
Zn1 N6 2.065(2) . ?
C4 C5 1.345(7) . ?
C4 C3 1.398(6) . ?
N6 C23 1.335(3) . ?
N6 C19 1.335(3) . ?
C17 O3 1.341(3) . ?
C17 C16 1.387(4) . ?
C17 C12 1.415(4) . ?
C21 C22 1.389(3) . ?
C21 C20 1.387(3) . ?
C21 C21 1.486(5) 2_665 ?
N2 C11 1.267(4) . ?
N2 C10 1.487(5) . ?
C22 C23 1.385(4) . ?
C2 O1 1.379(4) . ?
C2 C7 1.396(4) . ?
C2 C3 1.393(4) . ?
C7 O2 1.327(3) . ?
C7 C6 1.412(5) . ?
C20 C19 1.380(4) . ?
C12 C13 1.403(4) . ?
C12 C11 1.445(5) . ?
C16 C15 1.384(4) . ?
C16 O4 1.403(4) . ?
N1 C8 1.271(5) . ?
N1 C9 1.461(6) . ?
C6 C5 1.412(5) . ?
C6 C8 1.448(6) . ?
C13 C14 1.362(6) . ?
C10 C9 1.375(7) . ?
O1 C1 1.429(4) . ?
O4 C18 1.422(4) . ?
O6 N3 1.254(4) . ?
O7 N3 1.257(4) . ?
O9 N4 1.251(3) . ?
O13 N5 1.265(4) . ?
O11 N5 1.262(4) . ?
O8 N4 1.269(4) . ?
N4 O10 1.216(3) . ?
N3 O5 1.230(4) . ?
N5 O12 1.218(4) . ?
C15 C14 1.398(6) . ?
O14 C25 1.33(2) 2_565 ?
O14 C25 1.33(2) . ?
O14 C24 1.861(19) . ?
O14 C24 1.861(19) 2_565 ?
C24 C25 1.66(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
O3 Nd1 O2 65.38(6) . . ?
O3 Nd1 O8 124.49(7) . . ?
O2 Nd1 O8 114.98(8) . . ?
O3 Nd1 O13 88.60(7) . . ?
O2 Nd1 O13 132.73(7) . . ?
O8 Nd1 O13 112.29(8) . . ?
O3 Nd1 O7 85.81(7) . . ?
O2 Nd1 O7 70.21(7) . . ?
O8 Nd1 O7 149.27(8) . . ?
O13 Nd1 O7 69.10(8) . . ?
O3 Nd1 O11 127.41(7) . . ?
O2 Nd1 O11 165.84(7) . . ?
O8 Nd1 O11 64.73(8) . . ?
O13 Nd1 O11 49.71(8) . . ?
O7 Nd1 O11 102.65(8) . . ?
O3 Nd1 O9 79.83(7) . . ?
O2 Nd1 O9 77.78(7) . . ?
O8 Nd1 O9 49.81(7) . . ?
O13 Nd1 O9 138.17(8) . . ?
O7 Nd1 O9 147.97(8) . . ?
O11 Nd1 O9 108.84(8) . . ?
O3 Nd1 O6 134.56(7) . . ?
O2 Nd1 O6 99.67(7) . . ?
O8 Nd1 O6 100.89(8) . . ?
O13 Nd1 O6 70.40(8) . . ?
O7 Nd1 O6 49.38(8) . . ?
O11 Nd1 O6 67.21(8) . . ?
O9 Nd1 O6 141.55(7) . . ?
O3 Nd1 O4 60.53(6) . . ?
O2 Nd1 O4 121.25(6) . . ?
O8 Nd1 O4 80.45(8) . . ?
O13 Nd1 O4 67.34(7) . . ?
O7 Nd1 O4 124.36(8) . . ?
O11 Nd1 O4 72.91(7) . . ?
O9 Nd1 O4 72.03(7) . . ?
O6 Nd1 O4 134.46(7) . . ?
O3 Nd1 O1 122.98(6) . . ?
O2 Nd1 O1 58.66(6) . . ?
O8 Nd1 O1 74.04(8) . . ?
O13 Nd1 O1 138.26(7) . . ?
O7 Nd1 O1 85.41(8) . . ?
O11 Nd1 O1 109.49(7) . . ?
O9 Nd1 O1 78.85(7) . . ?
O6 Nd1 O1 67.92(7) . . ?
O4 Nd1 O1 149.57(7) . . ?
O3 Nd1 N4 101.90(7) . . ?
O2 Nd1 N4 97.19(7) . . ?
O8 Nd1 N4 25.04(7) . . ?
O13 Nd1 N4 127.59(8) . . ?
O7 Nd1 N4 161.19(8) . . ?
O11 Nd1 N4 86.40(8) . . ?
O9 Nd1 N4 24.81(7) . . ?
O6 Nd1 N4 123.01(8) . . ?
O4 Nd1 N4 73.90(7) . . ?
O1 Nd1 N4 75.98(7) . . ?
O3 Nd1 N3 109.89(8) . . ?
O2 Nd1 N3 86.31(7) . . ?
O8 Nd1 N3 125.62(8) . . ?
O13 Nd1 N3 65.47(8) . . ?
O7 Nd1 N3 24.77(8) . . ?
O11 Nd1 N3 83.22(8) . . ?
O9 Nd1 N3 155.95(8) . . ?
O6 Nd1 N3 24.79(8) . . ?
O4 Nd1 N3 132.02(7) . . ?
O1 Nd1 N3 77.47(8) . . ?
N4 Nd1 N3 146.28(8) . . ?
O2 Zn1 N2 149.12(10) . . ?
O2 Zn1 O3 79.89(7) . . ?
N2 Zn1 O3 89.54(9) . . ?
O2 Zn1 N1 89.98(11) . . ?
N2 Zn1 N1 81.50(13) . . ?
O3 Zn1 N1 143.68(11) . . ?
O2 Zn1 N6 101.31(8) . . ?
N2 Zn1 N6 109.56(10) . . ?
O3 Zn1 N6 108.06(8) . . ?
N1 Zn1 N6 108.11(11) . . ?
O2 Zn1 Nd1 40.93(5) . . ?
N2 Zn1 Nd1 125.31(7) . . ?
O3 Zn1 Nd1 39.31(5) . . ?
N1 Zn1 Nd1 125.00(9) . . ?
N6 Zn1 Nd1 105.30(6) . . ?
C5 C4 C3 120.7(3) . . ?
C23 N6 C19 117.5(2) . . ?
C23 N6 Zn1 123.66(17) . . ?
C19 N6 Zn1 118.87(17) . . ?
O3 C17 C16 117.2(2) . . ?
O3 C17 C12 123.4(3) . . ?
C16 C17 C12 119.4(2) . . ?
C22 C21 C20 116.5(2) . . ?
C22 C21 C21 122.0(3) . 2_665 ?
C20 C21 C21 121.5(3) . 2_665 ?
C11 N2 C10 123.0(3) . . ?
C11 N2 Zn1 125.3(2) . . ?
C10 N2 Zn1 111.5(2) . . ?
C23 C22 C21 120.0(2) . . ?
O1 C2 C7 113.3(2) . . ?
O1 C2 C3 124.8(3) . . ?
C7 C2 C3 122.0(3) . . ?
O2 C7 C2 116.3(3) . . ?
O2 C7 C6 124.8(3) . . ?
C2 C7 C6 118.8(3) . . ?
N6 C23 C22 122.9(2) . . ?
C19 C20 C21 120.2(2) . . ?
C13 C12 C17 118.5(3) . . ?
C13 C12 C11 116.9(3) . . ?
C17 C12 C11 124.5(3) . . ?
N6 C19 C20 122.9(2) . . ?
C15 C16 C17 121.5(3) . . ?
C15 C16 O4 124.8(3) . . ?
C17 C16 O4 113.7(2) . . ?
C8 N1 C9 122.1(3) . . ?
C8 N1 Zn1 126.8(3) . . ?
C9 N1 Zn1 111.1(3) . . ?
C7 C6 C5 117.9(4) . . ?
C7 C6 C8 124.1(3) . . ?
C5 C6 C8 118.0(4) . . ?
N2 C11 C12 124.4(3) . . ?
C14 C13 C12 120.6(3) . . ?
N1 C8 C6 124.8(3) . . ?
C2 C3 C4 118.3(4) . . ?
C9 C10 N2 115.8(4) . . ?
C2 O1 C1 117.4(3) . . ?
C2 O1 Nd1 116.64(16) . . ?
C1 O1 Nd1 123.6(2) . . ?
C16 O4 C18 116.5(2) . . ?
C16 O4 Nd1 116.34(16) . . ?
C18 O4 Nd1 125.7(2) . . ?
N3 O6 Nd1 95.41(17) . . ?
N3 O7 Nd1 97.09(18) . . ?
N4 O9 Nd1 95.40(17) . . ?
N5 O13 Nd1 97.49(18) . . ?
N5 O11 Nd1 96.28(18) . . ?
N4 O8 Nd1 98.10(17) . . ?
O10 N4 O9 122.5(3) . . ?
O10 N4 O8 121.0(3) . . ?
O9 N4 O8 116.5(2) . . ?
O10 N4 Nd1 174.8(3) . . ?
O9 N4 Nd1 59.79(14) . . ?
O8 N4 Nd1 56.86(14) . . ?
O5 N3 O7 121.0(3) . . ?
O5 N3 O6 121.7(3) . . ?
O7 N3 O6 117.3(3) . . ?
O5 N3 Nd1 172.8(3) . . ?
O7 N3 Nd1 58.14(15) . . ?
O6 N3 Nd1 59.80(14) . . ?
O12 N5 O13 122.2(4) . . ?
O12 N5 O11 121.3(4) . . ?
O13 N5 O11 116.5(3) . . ?
O12 N5 Nd1 178.8(3) . . ?
O13 N5 Nd1 57.66(15) . . ?
O11 N5 Nd1 58.86(15) . . ?
C16 C15 C14 118.4(4) . . ?
C4 C5 C6 122.4(4) . . ?
C17 O3 Zn1 120.13(16) . . ?
C17 O3 Nd1 130.10(17) . . ?
Zn1 O3 Nd1 107.71(7) . . ?
C7 O2 Zn1 125.40(18) . . ?
C7 O2 Nd1 127.73(17) . . ?
Zn1 O2 Nd1 106.41(7) . . ?
C13 C14 C15 121.5(3) . . ?
C10 C9 N1 112.4(4) . . ?
C25 O14 C25 180(3) 2_565 . ?
C25 O14 C24 119.9(13) 2_565 . ?
C25 O14 C24 60.1(13) . . ?
C25 O14 C24 60.1(13) 2_565 2_565 ?
C25 O14 C24 119.9(13) . 2_565 ?
C24 O14 C24 180.000(1) . 2_565 ?
C25 C24 O14 43.9(12) . . ?
O14 C25 C24 76.0(11) . . ?

_diffrn_measured_fraction_theta_max 0.876
_diffrn_reflns_theta_full        28.31
_diffrn_measured_fraction_theta_full 0.876
_refine_diff_density_max         0.759
_refine_diff_density_min         -0.507
_refine_diff_density_rms         0.073

# Attachment 'Complex-3(08-2-07).CIF'

data_3
_database_code_depnum_ccdc_archive 'CCDC 652823'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H50 N12 Nd2 O28 Zn2'
_chemical_formula_weight         1662.22

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'
Nd Nd -0.1943 3.0179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   9.1671(14)
_cell_length_b                   10.4152(16)
_cell_length_c                   16.667(3)
_cell_angle_alpha                92.882(3)
_cell_angle_beta                 100.841(3)
_cell_angle_gamma                104.315(3)
_cell_volume                     1506.5(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.23
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.832
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             826
_exptl_absorpt_coefficient_mu    2.579
_exptl_absorpt_correction_type   SADABS
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_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  'Bruker Smart CCD'
_diffrn_measurement_method       'w scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7809
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_av_sigmaI/netI    0.1089
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.27
_diffrn_reflns_theta_max         28.22
_reflns_number_total             6121
_reflns_number_gt                3733
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0820P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6121
_refine_ls_number_parameters     415
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1145
_refine_ls_R_factor_gt           0.0595
_refine_ls_wR_factor_ref         0.1600
_refine_ls_wR_factor_gt          0.1322
_refine_ls_goodness_of_fit_ref   0.948
_refine_ls_restrained_S_all      0.948
_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
Nd1 Nd 0.14970(5) 0.66627(5) 0.23650(3) 0.03757(17) Uani 1 1 d . . .
Zn1 Zn 0.08394(10) 0.33427(10) 0.29561(5) 0.0340(3) Uani 1 1 d . . .
C5 C 0.5529(11) 0.3233(9) 0.2268(7) 0.053(3) Uani 1 1 d . . .
H5A H 0.6001 0.2593 0.2479 0.064 Uiso 1 1 calc R . .
O3 O 0.0086(6) 0.4993(6) 0.3088(3) 0.0399(14) Uani 1 1 d . . .
O2 O 0.2370(6) 0.4716(6) 0.2503(4) 0.0406(14) Uani 1 1 d . . .
N6 N -0.0626(7) 0.2058(7) 0.2003(4) 0.0343(16) Uani 1 1 d . . .
O4 O -0.1130(6) 0.6922(6) 0.2726(4) 0.0440(15) Uani 1 1 d . . .
C7 C 0.3563(8) 0.4409(9) 0.2266(5) 0.0346(19) Uani 1 1 d . . .
O1 O 0.3434(7) 0.6139(6) 0.1440(4) 0.0476(16) Uani 1 1 d . . .
C22 C -0.3168(9) 0.0641(8) 0.1508(5) 0.037(2) Uani 1 1 d . . .
H22A H -0.4085 0.0157 0.1629 0.044 Uiso 1 1 calc R . .
C24 C -0.4259(9) 0.0075(8) -0.0007(5) 0.040(2) Uani 1 1 d . . .
H24A H -0.4014 -0.0211 -0.0490 0.048 Uiso 1 1 calc R . .
N1 N 0.2559(8) 0.2522(7) 0.3462(4) 0.0440(19) Uani 1 1 d . . .
C20 C -0.1548(10) 0.1338(9) 0.0573(5) 0.045(2) Uani 1 1 d . . .
H20A H -0.1345 0.1325 0.0047 0.054 Uiso 1 1 calc R . .
N2 N 0.0028(8) 0.2704(7) 0.3969(4) 0.0396(17) Uani 1 1 d . . .
C13 C -0.0997(8) 0.5133(8) 0.3495(5) 0.0327(19) Uani 1 1 d . . .
C8 C 0.3800(10) 0.2638(9) 0.3209(6) 0.043(2) Uani 1 1 d . . .
H8A H 0.4471 0.2161 0.3451 0.052 Uiso 1 1 calc R . .
N3 N 0.3438(10) 0.7897(9) 0.4012(5) 0.062(3) Uani 1 1 d . . .
C11 C -0.0800(10) 0.3225(9) 0.4346(5) 0.041(2) Uani 1 1 d . . .
H11A H -0.1009 0.2871 0.4826 0.049 Uiso 1 1 calc R . .
C12 C -0.1446(9) 0.4302(9) 0.4105(5) 0.039(2) Uani 1 1 d . . .
C21 C -0.2985(9) 0.0667(8) 0.0696(5) 0.0354(19) Uani 1 1 d . . .
C6 C 0.4265(9) 0.3459(9) 0.2569(5) 0.040(2) Uani 1 1 d . . .
C14 C -0.1674(9) 0.6165(9) 0.3317(5) 0.040(2) Uani 1 1 d . . .
N5 N -0.0639(10) 0.6102(10) 0.0760(5) 0.061(2) Uani 1 1 d . . .
C2 C 0.4159(10) 0.5172(9) 0.1658(5) 0.043(2) Uani 1 1 d . . .
C18 C -0.1857(11) 0.7943(9) 0.2463(6) 0.055(3) Uani 1 1 d . . .
H18A H -0.2787 0.7837 0.2668 0.082 Uiso 1 1 calc R . .
H18B H -0.2099 0.7874 0.1873 0.082 Uiso 1 1 calc R . .
H18C H -0.1173 0.8801 0.2670 0.082 Uiso 1 1 calc R . .
C16 C -0.3303(11) 0.5509(11) 0.4275(6) 0.058(3) Uani 1 1 d . . .
H16A H -0.4097 0.5619 0.4524 0.070 Uiso 1 1 calc R . .
C15 C -0.2836(10) 0.6369(10) 0.3687(6) 0.051(2) Uani 1 1 d . . .
H15A H -0.3300 0.7051 0.3553 0.061 Uiso 1 1 calc R . .
C17 C -0.2617(11) 0.4537(10) 0.4481(6) 0.051(3) Uani 1 1 d . . .
H17A H -0.2927 0.4006 0.4882 0.061 Uiso 1 1 calc R . .
O10 O 0.1504(8) 0.9156(7) 0.2489(5) 0.064(2) Uani 1 1 d . . .
O13 O -0.0432(8) 0.5184(7) 0.1182(5) 0.069(2) Uani 1 1 d . . .
O5 O 0.4038(8) 0.7589(8) 0.3430(5) 0.079(2) Uani 1 1 d . . .
O11 O 0.0181(9) 0.7274(7) 0.1044(4) 0.073(2) Uani 1 1 d . . .
C23 C -0.1979(8) 0.1336(8) 0.2126(5) 0.0345(19) Uani 1 1 d . . .
H23A H -0.2122 0.1305 0.2664 0.041 Uiso 1 1 calc R . .
O7 O 0.2026(8) 0.7628(8) 0.3876(4) 0.076(2) Uani 1 1 d . . .
O8 O 0.3189(9) 0.8707(8) 0.1881(6) 0.084(3) Uani 1 1 d . . .
C19 C -0.0420(9) 0.2025(9) 0.1227(5) 0.040(2) Uani 1 1 d . . .
H19A H 0.0524 0.2484 0.1126 0.048 Uiso 1 1 calc R . .
O6 O 0.4248(9) 0.8455(9) 0.4665(5) 0.094(3) Uani 1 1 d . . .
C9 C 0.2216(12) 0.1721(11) 0.4134(6) 0.057(3) Uani 1 1 d . . .
H9A H 0.2929 0.2137 0.4640 0.068 Uiso 1 1 calc R . .
H9B H 0.2361 0.0843 0.4021 0.068 Uiso 1 1 calc R . .
C10 C 0.0591(11) 0.1582(9) 0.4244(6) 0.053(3) Uani 1 1 d . . .
H10A H -0.0075 0.0766 0.3935 0.064 Uiso 1 1 calc R . .
H10B H 0.0557 0.1520 0.4820 0.064 Uiso 1 1 calc R . .
C1 C 0.3810(12) 0.6803(11) 0.0738(6) 0.061(3) Uani 1 1 d . . .
H1A H 0.4529 0.6428 0.0520 0.092 Uiso 1 1 calc R . .
H1B H 0.4261 0.7736 0.0902 0.092 Uiso 1 1 calc R . .
H1C H 0.2891 0.6686 0.0325 0.092 Uiso 1 1 calc R . .
N4 N 0.2452(11) 0.9531(9) 0.2043(5) 0.062(3) Uani 1 1 d . . .
C3 C 0.5376(10) 0.4934(10) 0.1365(6) 0.052(3) Uani 1 1 d . . .
H3A H 0.5747 0.5429 0.0962 0.063 Uiso 1 1 calc R . .
O12 O -0.1568(11) 0.5922(11) 0.0109(5) 0.119(4) Uani 1 1 d . . .
C4 C 0.6068(11) 0.3943(12) 0.1669(7) 0.066(3) Uani 1 1 d . . .
H4A H 0.6885 0.3774 0.1464 0.080 Uiso 1 1 calc R . .
O9 O 0.2631(11) 1.0559(8) 0.1753(6) 0.087(3) Uani 1 1 d . . .
O14 O 0.3474(12) 0.9696(10) 0.6227(8) 0.135(4) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Nd1 0.0333(3) 0.0423(3) 0.0331(3) 0.0028(2) 0.01029(19) -0.00007(19)
Zn1 0.0293(5) 0.0403(6) 0.0258(5) 0.0010(4) 0.0014(4) 0.0004(4)
C5 0.053(6) 0.040(6) 0.066(7) -0.008(5) 0.008(5) 0.015(5)
O3 0.033(3) 0.050(4) 0.039(3) 0.012(3) 0.019(3) 0.003(3)
O2 0.033(3) 0.042(3) 0.046(4) 0.000(3) 0.014(3) 0.006(3)
N6 0.028(3) 0.042(4) 0.024(3) 0.002(3) 0.000(3) -0.001(3)
O4 0.041(3) 0.044(4) 0.050(4) 0.010(3) 0.018(3) 0.009(3)
C7 0.023(4) 0.040(5) 0.032(4) -0.010(4) 0.006(3) -0.005(3)
O1 0.049(4) 0.054(4) 0.043(4) 0.010(3) 0.021(3) 0.008(3)
C22 0.031(4) 0.045(5) 0.027(4) 0.004(4) 0.003(3) -0.004(4)
C24 0.043(4) 0.043(5) 0.024(4) 0.001(4) 0.000(4) -0.003(4)
N1 0.043(4) 0.046(5) 0.034(4) 0.002(3) -0.005(3) 0.006(4)
C20 0.041(5) 0.059(6) 0.027(4) -0.004(4) 0.008(4) -0.003(4)
N2 0.038(4) 0.043(4) 0.032(4) 0.005(3) 0.002(3) 0.003(3)
C13 0.023(4) 0.037(5) 0.032(4) -0.004(4) 0.006(3) -0.002(3)
C8 0.039(5) 0.041(5) 0.046(5) -0.006(4) -0.002(4) 0.012(4)
N3 0.056(6) 0.072(6) 0.033(5) 0.003(4) -0.006(4) -0.014(5)
C11 0.042(5) 0.051(6) 0.022(4) 0.004(4) 0.008(4) -0.004(4)
C12 0.036(4) 0.047(5) 0.025(4) -0.004(4) 0.009(3) -0.003(4)
C21 0.033(4) 0.043(5) 0.026(4) 0.001(4) 0.004(3) 0.003(4)
C6 0.026(4) 0.044(5) 0.045(5) -0.005(4) 0.002(4) 0.008(4)
C14 0.035(5) 0.045(5) 0.033(5) -0.004(4) 0.009(4) -0.003(4)
N5 0.049(5) 0.080(7) 0.039(5) 0.003(5) 0.013(4) -0.010(5)
C2 0.034(5) 0.051(6) 0.038(5) -0.007(4) 0.008(4) 0.002(4)
C18 0.053(6) 0.051(6) 0.064(7) 0.014(5) 0.013(5) 0.020(5)
C16 0.047(6) 0.067(7) 0.063(7) -0.006(6) 0.033(5) 0.008(5)
C15 0.034(5) 0.064(6) 0.054(6) -0.007(5) 0.016(4) 0.009(4)
C17 0.051(6) 0.058(6) 0.040(5) -0.002(5) 0.022(4) -0.001(5)
O10 0.071(5) 0.047(4) 0.074(5) -0.002(4) 0.038(4) 0.000(3)
O13 0.066(5) 0.060(5) 0.061(5) 0.003(4) 0.000(4) -0.010(4)
O5 0.045(4) 0.095(6) 0.082(6) -0.025(5) -0.001(4) 0.006(4)
O11 0.098(6) 0.061(5) 0.041(4) 0.006(4) 0.002(4) -0.006(4)
C23 0.030(4) 0.048(5) 0.020(4) 0.002(4) 0.005(3) -0.001(4)
O7 0.050(4) 0.119(7) 0.038(4) -0.005(4) 0.010(3) -0.016(4)
O8 0.082(6) 0.054(5) 0.126(8) 0.009(5) 0.058(6) 0.008(4)
C19 0.026(4) 0.052(6) 0.035(5) 0.002(4) 0.004(4) 0.001(4)
O6 0.074(6) 0.116(7) 0.055(5) -0.004(5) -0.007(4) -0.025(5)
C9 0.071(7) 0.063(7) 0.043(6) 0.016(5) 0.011(5) 0.026(6)
C10 0.057(6) 0.048(6) 0.045(6) 0.014(5) 0.002(5) 0.004(5)
C1 0.071(7) 0.071(7) 0.045(6) 0.017(5) 0.026(5) 0.010(6)
N4 0.086(7) 0.036(5) 0.048(5) -0.012(4) 0.024(5) -0.020(5)
C3 0.040(5) 0.057(6) 0.058(6) -0.004(5) 0.022(5) 0.003(5)
O12 0.096(7) 0.157(10) 0.053(6) 0.008(6) -0.027(5) -0.027(6)
C4 0.037(5) 0.084(8) 0.078(8) -0.018(7) 0.029(5) 0.008(5)
O9 0.120(7) 0.049(5) 0.095(7) 0.012(5) 0.039(6) 0.015(5)
O14 0.121(8) 0.109(8) 0.171(11) 0.003(7) 0.090(8) -0.023(6)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Nd1 O2 2.363(6) . ?
Nd1 O3 2.416(5) . ?
Nd1 O11 2.495(7) . ?
Nd1 O13 2.535(7) . ?
Nd1 O8 2.569(7) . ?
Nd1 O7 2.576(7) . ?
Nd1 O5 2.582(7) . ?
Nd1 O10 2.593(7) . ?
Nd1 O4 2.662(6) . ?
Nd1 O1 2.692(6) . ?
Nd1 N5 2.939(9) . ?
Nd1 N4 3.004(9) . ?
Zn1 O3 2.022(6) . ?
Zn1 O2 2.024(5) . ?
Zn1 N1 2.041(7) . ?
Zn1 N2 2.046(7) . ?
Zn1 N6 2.053(6) . ?
C5 C4 1.365(14) . ?
C5 C6 1.412(13) . ?
O3 C13 1.334(9) . ?
O2 C7 1.333(9) . ?
N6 C19 1.340(10) . ?
N6 C23 1.341(9) . ?
O4 C14 1.382(10) . ?
O4 C18 1.434(10) . ?
C7 C6 1.375(12) . ?
C7 C2 1.425(12) . ?
O1 C2 1.366(11) . ?
O1 C1 1.444(10) . ?
C22 C23 1.374(10) . ?
C22 C21 1.395(11) . ?
C24 C24 1.333(16) 2_455 ?
C24 C21 1.474(10) . ?
N1 C8 1.266(11) . ?
N1 C9 1.465(11) . ?
C20 C19 1.379(11) . ?
C20 C21 1.388(11) . ?
N2 C11 1.270(11) . ?
N2 C10 1.451(11) . ?
C13 C14 1.387(12) . ?
C13 C12 1.422(11) . ?
C8 C6 1.460(12) . ?
N3 O6 1.222(10) . ?
N3 O7 1.228(10) . ?
N3 O5 1.267(11) . ?
C11 C12 1.434(12) . ?
C12 C17 1.404(12) . ?
C14 C15 1.380(12) . ?
N5 O12 1.221(11) . ?
N5 O13 1.246(11) . ?
N5 O11 1.278(10) . ?
C2 C3 1.370(12) . ?
C16 C17 1.344(14) . ?
C16 C15 1.415(13) . ?
O10 N4 1.251(10) . ?
O8 N4 1.263(12) . ?
C9 C10 1.508(13) . ?
N4 O9 1.184(10) . ?
C3 C4 1.406(14) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Nd1 O3 64.23(19) . . ?
O2 Nd1 O11 124.5(2) . . ?
O3 Nd1 O11 119.9(2) . . ?
O2 Nd1 O13 81.7(2) . . ?
O3 Nd1 O13 78.9(2) . . ?
O11 Nd1 O13 50.5(2) . . ?
O2 Nd1 O8 119.2(2) . . ?
O3 Nd1 O8 168.5(3) . . ?
O11 Nd1 O8 68.3(3) . . ?
O13 Nd1 O8 112.2(3) . . ?
O2 Nd1 O7 101.2(2) . . ?
O3 Nd1 O7 72.7(2) . . ?
O11 Nd1 O7 134.0(3) . . ?
O13 Nd1 O7 146.4(2) . . ?
O8 Nd1 O7 95.8(3) . . ?
O2 Nd1 O5 79.7(2) . . ?
O3 Nd1 O5 101.5(2) . . ?
O11 Nd1 O5 137.7(3) . . ?
O13 Nd1 O5 159.0(3) . . ?
O8 Nd1 O5 69.5(3) . . ?
O7 Nd1 O5 48.6(2) . . ?
O2 Nd1 O10 160.2(2) . . ?
O3 Nd1 O10 124.3(2) . . ?
O11 Nd1 O10 69.2(2) . . ?
O13 Nd1 O10 116.5(3) . . ?
O8 Nd1 O10 48.7(2) . . ?
O7 Nd1 O10 68.4(3) . . ?
O5 Nd1 O10 80.9(3) . . ?
O2 Nd1 O4 124.07(18) . . ?
O3 Nd1 O4 60.65(18) . . ?
O11 Nd1 O4 78.2(2) . . ?
O13 Nd1 O4 79.4(2) . . ?
O8 Nd1 O4 116.7(2) . . ?
O7 Nd1 O4 71.2(2) . . ?
O5 Nd1 O4 119.4(2) . . ?
O10 Nd1 O4 70.0(2) . . ?
O2 Nd1 O1 60.08(19) . . ?
O3 Nd1 O1 122.52(19) . . ?
O11 Nd1 O1 82.9(2) . . ?
O13 Nd1 O1 80.3(2) . . ?
O8 Nd1 O1 64.6(2) . . ?
O7 Nd1 O1 130.4(2) . . ?
O5 Nd1 O1 82.0(2) . . ?
O10 Nd1 O1 113.0(2) . . ?
O4 Nd1 O1 158.24(19) . . ?
O2 Nd1 N5 103.7(3) . . ?
O3 Nd1 N5 99.0(2) . . ?
O11 Nd1 N5 25.6(2) . . ?
O13 Nd1 N5 24.9(2) . . ?
O8 Nd1 N5 90.9(3) . . ?
O7 Nd1 N5 146.8(3) . . ?
O5 Nd1 N5 158.5(3) . . ?
O10 Nd1 N5 92.9(3) . . ?
O4 Nd1 N5 76.7(2) . . ?
O1 Nd1 N5 81.5(2) . . ?
O2 Nd1 N4 143.1(3) . . ?
O3 Nd1 N4 148.7(2) . . ?
O11 Nd1 N4 63.3(2) . . ?
O13 Nd1 N4 113.6(2) . . ?
O8 Nd1 N4 24.6(2) . . ?
O7 Nd1 N4 84.2(2) . . ?
O5 Nd1 N4 77.0(3) . . ?
O10 Nd1 N4 24.4(2) . . ?
O4 Nd1 N4 92.4(2) . . ?
O1 Nd1 N4 88.5(2) . . ?
N5 Nd1 N4 88.8(3) . . ?
O3 Zn1 O2 77.8(2) . . ?
O3 Zn1 N1 141.0(3) . . ?
O2 Zn1 N1 90.0(3) . . ?
O3 Zn1 N2 89.2(3) . . ?
O2 Zn1 N2 147.0(3) . . ?
N1 Zn1 N2 81.2(3) . . ?
O3 Zn1 N6 109.4(3) . . ?
O2 Zn1 N6 109.2(2) . . ?
N1 Zn1 N6 109.5(3) . . ?
N2 Zn1 N6 103.7(3) . . ?
O3 Zn1 Nd1 40.10(14) . . ?
O2 Zn1 Nd1 38.55(16) . . ?
N1 Zn1 Nd1 123.6(2) . . ?
N2 Zn1 Nd1 126.2(2) . . ?
N6 Zn1 Nd1 108.91(18) . . ?
C4 C5 C6 120.8(10) . . ?
C13 O3 Zn1 126.4(5) . . ?
C13 O3 Nd1 126.3(5) . . ?
Zn1 O3 Nd1 107.3(2) . . ?
C7 O2 Zn1 120.7(5) . . ?
C7 O2 Nd1 129.8(5) . . ?
Zn1 O2 Nd1 109.2(2) . . ?
C19 N6 C23 116.7(6) . . ?
C19 N6 Zn1 124.0(5) . . ?
C23 N6 Zn1 118.6(5) . . ?
C14 O4 C18 117.8(7) . . ?
C14 O4 Nd1 116.8(5) . . ?
C18 O4 Nd1 124.4(5) . . ?
O2 C7 C6 125.7(7) . . ?
O2 C7 C2 115.6(8) . . ?
C6 C7 C2 118.6(8) . . ?
C2 O1 C1 116.2(7) . . ?
C2 O1 Nd1 117.6(5) . . ?
C1 O1 Nd1 126.2(6) . . ?
C23 C22 C21 119.3(7) . . ?
C24 C24 C21 124.0(10) 2_455 . ?
C8 N1 C9 121.7(8) . . ?
C8 N1 Zn1 124.1(6) . . ?
C9 N1 Zn1 114.1(6) . . ?
C19 C20 C21 120.3(8) . . ?
C11 N2 C10 122.8(8) . . ?
C11 N2 Zn1 126.4(6) . . ?
C10 N2 Zn1 110.8(6) . . ?
O3 C13 C14 117.3(7) . . ?
O3 C13 C12 123.2(8) . . ?
C14 C13 C12 119.5(8) . . ?
N1 C8 C6 125.3(8) . . ?
O6 N3 O7 122.8(10) . . ?
O6 N3 O5 120.5(10) . . ?
O7 N3 O5 116.6(8) . . ?
O6 N3 Nd1 176.9(7) . . ?
O7 N3 Nd1 58.1(5) . . ?
O5 N3 Nd1 58.6(5) . . ?
N2 C11 C12 126.5(8) . . ?
C17 C12 C13 117.8(9) . . ?
C17 C12 C11 118.2(8) . . ?
C13 C12 C11 124.0(8) . . ?
C20 C21 C22 116.7(7) . . ?
C20 C21 C24 120.8(7) . . ?
C22 C21 C24 122.5(7) . . ?
C7 C6 C5 120.2(8) . . ?
C7 C6 C8 124.2(8) . . ?
C5 C6 C8 115.6(8) . . ?
O4 C14 C15 123.8(9) . . ?
O4 C14 C13 114.5(7) . . ?
C15 C14 C13 121.7(8) . . ?
O12 N5 O13 123.2(10) . . ?
O12 N5 O11 120.4(10) . . ?
O13 N5 O11 116.4(8) . . ?
O12 N5 Nd1 176.2(9) . . ?
O13 N5 Nd1 59.1(5) . . ?
O11 N5 Nd1 57.4(5) . . ?
O1 C2 C3 125.9(8) . . ?
O1 C2 C7 113.5(7) . . ?
C3 C2 C7 120.6(9) . . ?
C17 C16 C15 121.1(9) . . ?
C14 C15 C16 118.1(9) . . ?
C16 C17 C12 121.7(9) . . ?
N4 O10 Nd1 96.5(6) . . ?
N5 O13 Nd1 96.0(5) . . ?
N3 O5 Nd1 96.7(5) . . ?
N5 O11 Nd1 97.0(6) . . ?
N6 C23 C22 124.0(7) . . ?
N3 O7 Nd1 98.1(6) . . ?
N4 O8 Nd1 97.3(6) . . ?
N6 C19 C20 122.8(7) . . ?
N1 C9 C10 111.7(8) . . ?
N2 C10 C9 111.5(7) . . ?
O9 N4 O10 123.9(11) . . ?
O9 N4 O8 120.5(10) . . ?
O10 N4 O8 115.6(9) . . ?
O9 N4 Nd1 165.7(7) . . ?
O10 N4 Nd1 59.0(5) . . ?
O8 N4 Nd1 58.0(5) . . ?
C2 C3 C4 120.3(9) . . ?
C5 C4 C3 119.5(9) . . ?

_diffrn_measured_fraction_theta_max 0.824
_diffrn_reflns_theta_full        28.22
_diffrn_measured_fraction_theta_full 0.824
_refine_diff_density_max         2.549
_refine_diff_density_min         -2.024
_refine_diff_density_rms         0.172