# Electronic Supplementary Material for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2008

data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Dr Cai-Ming Liu'
_publ_contact_author_email       CMLIU@ICCAS.AC.CN

_publ_section_title              
;
Carboxylic acid-dependent assembly of
neodymium-organic frameworks with attractive topologies and second-order
nonlinear optical and/or magnetic properties
;
loop_
_publ_author_name
'Cai-Ming Liu'
'De-Qing Zhang'
'Dao-Ben Zhu'
'Jing-Lin Zuo'

# Attachment 'complex1-new.CIF'

data_4
_database_code_depnum_ccdc_archive 'CCDC 689296'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H11 N2 Nd O8'
_chemical_formula_weight         479.49

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

_symmetry_cell_setting           ORTHORHOMBIC
_symmetry_space_group_name_H-M   Cmc2(1)

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

_cell_length_a                   16.670(3)
_cell_length_b                   9.467(2)
_cell_length_c                   10.305(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1626.3(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.958
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             932
_exptl_absorpt_coefficient_mu    3.239
_exptl_absorpt_correction_type   'psi scan'
_exptl_absorpt_correction_T_min  0.7215
_exptl_absorpt_correction_T_max  1.2852
_exptl_absorpt_process_details   Abscor

_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  'Rigaku R-AXIS RAPID IP Area Detector'
_diffrn_measurement_method       Oscillation
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15564
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_av_sigmaI/netI    0.0285
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.44
_diffrn_reflns_theta_max         26.00
_reflns_number_total             1527
_reflns_number_gt                1462
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'RAPID AUTO (Rigaku, 1998)'
_computing_cell_refinement       'RAPID AUTO (Rigaku, 1998)'
_computing_data_reduction        'RAPID AUTO (Rigaku, 1998)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_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.
One ISOR restriant was used for preventing O5 atom from becoming 'non-
positive-definite' and one EADP restriant was utillized for restrain the
Uij components of C7 and C8 to be approximately equal with an appropriate
(usually fairly large) esd.
;

_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)+(0.0404P)²+5.1144P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.50(3)
_refine_ls_number_reflns         1527
_refine_ls_number_parameters     124
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0275
_refine_ls_R_factor_gt           0.0256
_refine_ls_wR_factor_ref         0.0707
_refine_ls_wR_factor_gt          0.0685
_refine_ls_goodness_of_fit_ref   1.159
_refine_ls_restrained_S_all      1.157
_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 1.0000 1.44198(3) 0.75721(6) 0.01241(12) Uani 1 2 d S . .
C1 C 0.8732(3) 1.1905(6) 0.8853(6) 0.0200(11) Uani 1 1 d . . .
C2 C 0.8468(3) 1.2015(6) 1.0090(5) 0.0148(10) Uani 1 1 d . . .
H2A H 0.8819 1.2375 1.0708 0.018 Uiso 1 1 calc R . .
C3 C 0.7721(4) 1.1632(7) 1.0489(5) 0.0221(12) Uani 1 1 d . . .
H3A H 0.7579 1.1756 1.1354 0.026 Uiso 1 1 calc R . .
C4 C 0.7178(3) 1.1069(7) 0.9646(6) 0.0205(12) Uani 1 1 d . . .
C5 C 0.7422(4) 1.0884(8) 0.8348(6) 0.0263(14) Uani 1 1 d . . .
H5A H 0.7070 1.0493 0.7746 0.032 Uiso 1 1 calc R . .
C6 C 0.6345(3) 1.0703(6) 1.0073(6) 0.0162(11) Uani 1 1 d . . .
C7 C 1.0000 1.9015(14) 0.7968(13) 0.0509(19) Uani 1 2 d S . .
H7A H 1.0000 1.9624 0.7223 0.061 Uiso 1 2 d SR . .
H7B H 0.9530 1.9194 0.8480 0.061 Uiso 1 1 d R . .
C8 C 1.0000 1.7467(10) 0.758(4) 0.0509(19) Uani 1 2 d S . .
N1 N 0.8185(4) 1.1282(8) 0.7969(6) 0.0426(16) Uani 1 1 d . . .
H1A H 0.8331 1.1149 0.7178 0.051 Uiso 1 1 calc R . .
O1 O 0.9419(2) 1.2316(5) 0.8578(5) 0.0268(9) Uani 1 1 d . . .
O2 O 0.6173(3) 1.1000(6) 1.1240(4) 0.0270(10) Uani 1 1 d . . .
O3 O 0.5886(3) 1.0161(6) 0.9263(5) 0.0297(10) Uani 1 1 d . . .
O4 O 1.0558(9) 1.6947(16) 0.6985(15) 0.027(3) Uani 0.50 1 d P . .
O5 O 0.9489(10) 1.6736(16) 0.8251(14) 0.024(4) Uani 0.50 1 d PU . .


_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 2.390(5) 5 ?
Nd1 O3 2.390(5) 8_655 ?
Nd1 O2 2.422(4) 6_674 ?
Nd1 O2 2.422(4) 7_574 ?
Nd1 O1 2.446(4) . ?
Nd1 O1 2.446(4) 4_755 ?
Nd1 O5 2.454(15) 4_755 ?
Nd1 O5 2.454(15) . ?
Nd1 O4 2.638(15) . ?
Nd1 O4 2.638(15) 4_755 ?
Nd1 C8 2.885(10) . ?
C1 O1 1.243(7) . ?
C1 C2 1.353(8) . ?
C1 N1 1.417(9) . ?
C2 C3 1.359(8) . ?
C2 H2A 0.9300 . ?
C3 C4 1.363(9) . ?
C3 H3A 0.9300 . ?
C4 C5 1.410(9) . ?
C4 C6 1.497(8) . ?
C5 N1 1.382(9) . ?
C5 H5A 0.9300 . ?
C6 O3 1.243(8) . ?
C6 O2 1.268(8) . ?
C7 C8 1.519(17) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9601 . ?
C8 O4 1.22(2) 4_755 ?
C8 O4 1.22(2) . ?
C8 O5 1.30(3) . ?
C8 O5 1.30(3) 4_755 ?
N1 H1A 0.8600 . ?
O2 Nd1 2.422(4) 6_675 ?
O3 Nd1 2.390(5) 5_445 ?
O4 O5 1.322(11) 4_755 ?
O5 O4 1.322(11) 4_755 ?
O5 O5 1.70(3) 4_755 ?

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 O3 76.4(2) 5 8_655 ?
O3 Nd1 O2 163.86(17) 5 6_674 ?
O3 Nd1 O2 87.84(16) 8_655 6_674 ?
O3 Nd1 O2 87.84(16) 5 7_574 ?
O3 Nd1 O2 163.86(17) 8_655 7_574 ?
O2 Nd1 O2 107.7(2) 6_674 7_574 ?
O3 Nd1 O1 100.06(17) 5 . ?
O3 Nd1 O1 71.66(18) 8_655 . ?
O2 Nd1 O1 77.71(16) 6_674 . ?
O2 Nd1 O1 115.23(17) 7_574 . ?
O3 Nd1 O1 71.66(18) 5 4_755 ?
O3 Nd1 O1 100.06(17) 8_655 4_755 ?
O2 Nd1 O1 115.23(17) 6_674 4_755 ?
O2 Nd1 O1 77.71(16) 7_574 4_755 ?
O1 Nd1 O1 46.6(2) . 4_755 ?
O3 Nd1 O5 46.8(4) 5 4_755 ?
O3 Nd1 O5 75.2(4) 8_655 4_755 ?
O2 Nd1 O5 126.1(4) 6_674 4_755 ?
O2 Nd1 O5 91.6(4) 7_574 4_755 ?
O1 Nd1 O5 138.1(4) . 4_755 ?
O1 Nd1 O5 118.0(4) 4_755 4_755 ?
O3 Nd1 O5 75.2(4) 5 . ?
O3 Nd1 O5 46.8(4) 8_655 . ?
O2 Nd1 O5 91.6(4) 6_674 . ?
O2 Nd1 O5 126.1(4) 7_574 . ?
O1 Nd1 O5 118.0(4) . . ?
O1 Nd1 O5 138.1(4) 4_755 . ?
O5 Nd1 O5 40.6(8) 4_755 . ?
O3 Nd1 O4 71.5(4) 5 . ?
O3 Nd1 O4 96.8(3) 8_655 . ?
O2 Nd1 O4 107.7(4) 6_674 . ?
O2 Nd1 O4 74.6(3) 7_574 . ?
O1 Nd1 O4 167.4(4) . . ?
O1 Nd1 O4 134.1(4) 4_755 . ?
O5 Nd1 O4 29.8(3) 4_755 . ?
O5 Nd1 O4 51.5(2) . . ?
O3 Nd1 O4 96.8(3) 5 4_755 ?
O3 Nd1 O4 71.5(4) 8_655 4_755 ?
O2 Nd1 O4 74.6(3) 6_674 4_755 ?
O2 Nd1 O4 107.7(4) 7_574 4_755 ?
O1 Nd1 O4 134.1(4) . 4_755 ?
O1 Nd1 O4 167.4(4) 4_755 4_755 ?
O5 Nd1 O4 51.5(2) 4_755 4_755 ?
O5 Nd1 O4 29.8(3) . 4_755 ?
O4 Nd1 O4 41.3(7) . 4_755 ?
O3 Nd1 C8 72.8(6) 5 . ?
O3 Nd1 C8 72.8(6) 8_655 . ?
O2 Nd1 C8 99.5(5) 6_674 . ?
O2 Nd1 C8 99.5(5) 7_574 . ?
O1 Nd1 C8 144.5(6) . . ?
O1 Nd1 C8 144.5(6) 4_755 . ?
O5 Nd1 C8 26.6(6) 4_755 . ?
O5 Nd1 C8 26.6(6) . . ?
O4 Nd1 C8 25.0(5) . . ?
O4 Nd1 C8 25.0(5) 4_755 . ?
O1 C1 C2 119.4(5) . . ?
O1 C1 N1 125.3(6) . . ?
C2 C1 N1 115.3(5) . . ?
C1 C2 C3 124.2(5) . . ?
C1 C2 H2A 117.9 . . ?
C3 C2 H2A 117.9 . . ?
C2 C3 C4 121.3(5) . . ?
C2 C3 H3A 119.4 . . ?
C4 C3 H3A 119.4 . . ?
C3 C4 C5 117.5(5) . . ?
C3 C4 C6 121.3(5) . . ?
C5 C4 C6 121.2(6) . . ?
N1 C5 C4 119.9(6) . . ?
N1 C5 H5A 120.0 . . ?
C4 C5 H5A 120.0 . . ?
O3 C6 O2 126.1(6) . . ?
O3 C6 C4 118.0(6) . . ?
O2 C6 C4 115.9(5) . . ?
C8 C7 H7A 111.6 . . ?
C8 C7 H7B 108.4 . . ?
H7A C7 H7B 109.5 . . ?
O4 C8 O4 100(3) 4_755 . ?
O4 C8 O5 63.3(6) 4_755 . ?
O4 C8 O5 123.6(10) . . ?
O4 C8 O5 123.6(10) 4_755 4_755 ?
O4 C8 O5 63.3(6) . 4_755 ?
O5 C8 O5 82(2) . 4_755 ?
O4 C8 C7 121.5(11) 4_755 . ?
O4 C8 C7 121.5(11) . . ?
O5 C8 C7 111.9(19) . . ?
O5 C8 C7 112(2) 4_755 . ?
O4 C8 Nd1 66.1(8) 4_755 . ?
O4 C8 Nd1 66.1(8) . . ?
O5 C8 Nd1 57.8(7) . . ?
O5 C8 Nd1 57.8(7) 4_755 . ?
C7 C8 Nd1 165(2) . . ?
C5 N1 C1 121.6(6) . . ?
C5 N1 H1A 119.2 . . ?
C1 N1 H1A 119.2 . . ?
C1 O1 Nd1 135.7(4) . . ?
C6 O2 Nd1 133.2(4) . 6_675 ?
C6 O3 Nd1 172.4(5) . 5_445 ?
C8 O4 O5 61.3(19) . 4_755 ?
C8 O4 Nd1 89.0(10) . . ?
O5 O4 Nd1 67.4(11) 4_755 . ?
C8 O5 O4 55.3(17) . 4_755 ?
C8 O5 O5 49.0(11) . 4_755 ?
O4 O5 O5 93.4(13) 4_755 4_755 ?
C8 O5 Nd1 95.5(10) . . ?
O4 O5 Nd1 82.8(11) 4_755 . ?
O5 O5 Nd1 69.7(4) 4_755 . ?

_diffrn_measured_fraction_theta_max 0.981
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.981
_refine_diff_density_max         0.861
_refine_diff_density_min         -0.977
_refine_diff_density_rms         0.145


# Attachment 'complex 2-new.CIF'

data_2
_database_code_depnum_ccdc_archive 'CCDC 689297'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C15 H13 N2 Nd O8'
_chemical_formula_weight         493.51

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

_symmetry_cell_setting           ORTHORHOMBIC
_symmetry_space_group_name_H-M   Pbcn

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

_cell_length_a                   16.390(3)
_cell_length_b                   10.085(2)
_cell_length_c                   10.350(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1710.8(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.916
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             964
_exptl_absorpt_coefficient_mu    3.082
_exptl_absorpt_correction_type   'empirical(SADABS, Sheldrick 1996)'
_exptl_absorpt_correction_T_min  0.870083
_exptl_absorpt_correction_T_max  1.000000
_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  'CCD area dtetector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean '15x15 microns'
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13936
_diffrn_reflns_av_R_equivalents  0.0216
_diffrn_reflns_av_sigmaI/netI    0.0187
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.49
_diffrn_reflns_theta_max         33.47
_reflns_number_total             3233
_reflns_number_gt                2591
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2000)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_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.
One DFIX restraint was used to restrain the distance of C8-C9 to be
1.53(1) angstrom.
;

_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)+(0.0256P)²+1.4501P] 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         3233
_refine_ls_number_parameters     128
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0307
_refine_ls_R_factor_gt           0.0236
_refine_ls_wR_factor_ref         0.0586
_refine_ls_wR_factor_gt          0.0552
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.070
_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 0.0000 0.050429(13) 0.7500 0.01667(4) Uani 1 2 d S . .
C1 C 0.36335(11) 0.43211(19) 0.50024(17) 0.0216(3) Uani 1 1 d . . .
C2 C 0.28032(11) 0.3898(2) 0.54403(17) 0.0231(3) Uani 1 1 d . . .
C3 C 0.25514(13) 0.4031(2) 0.67438(18) 0.0302(4) Uani 1 1 d . . .
H3A H 0.2896 0.4438 0.7338 0.036 Uiso 1 1 calc R . .
C4 C 0.18111(13) 0.3571(3) 0.7137(2) 0.0326(5) Uani 1 1 d . . .
H4A H 0.1655 0.3673 0.7995 0.039 Uiso 1 1 calc R . .
C5 C 0.12738(12) 0.2936(2) 0.6252(2) 0.0267(4) Uani 1 1 d . . .
C6 C 0.22712(11) 0.3324(2) 0.45984(18) 0.0258(4) Uani 1 1 d . . .
H6A H 0.2413 0.3249 0.3732 0.031 Uiso 1 1 calc R . .
C7 C 0.0000 -0.2406(4) 0.7500 0.0433(9) Uani 1 2 d S . .
C8 C -0.0177(4) -0.3834(6) 0.7977(7) 0.0562(16) Uani 0.50 1 d PD . .
H8A H 0.0327 -0.4308 0.8070 0.067 Uiso 0.50 1 d PR . .
H8B H -0.0492 -0.4279 0.7327 0.067 Uiso 0.50 1 d PR . .
C9 C -0.0656(6) -0.3917(7) 0.9309(9) 0.096(3) Uani 0.50 1 d PD . .
H9A H -0.0748 -0.4830 0.9528 0.143 Uiso 0.50 1 calc PR . .
H9B H -0.1171 -0.3470 0.9228 0.143 Uiso 0.50 1 calc PR . .
H9C H -0.0339 -0.3502 0.9976 0.143 Uiso 0.50 1 calc PR . .
N1 N 0.15406(10) 0.28633(18) 0.50005(16) 0.0279(3) Uani 1 1 d . . .
H1A H 0.1224 0.2503 0.4438 0.033 Uiso 1 1 calc R . .
O1 O 0.40926(9) 0.4850(2) 0.58115(15) 0.0352(4) Uani 1 1 d . . .
O2 O 0.38160(8) 0.41118(17) 0.38389(14) 0.0300(3) Uani 1 1 d . . .
O3 O 0.05851(9) 0.24790(18) 0.65319(16) 0.0354(4) Uani 1 1 d . . .
O4 O -0.05308(10) -0.17861(17) 0.68573(17) 0.0368(4) 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
Nd1 O1 2.3878(15) 8_655 ?
Nd1 O1 2.3878(15) 6_557 ?
Nd1 O2 2.4159(14) 2 ?
Nd1 O2 2.4159(14) 4_456 ?
Nd1 O3 2.4269(16) . ?
Nd1 O3 2.4269(16) 3_556 ?
Nd1 O4 2.5563(17) . ?
Nd1 O4 2.5563(17) 3_556 ?
Nd1 C7 2.935(4) . ?
C1 O1 1.246(2) . ?
C1 O2 1.259(2) . ?
C1 C2 1.496(2) . ?
C2 C6 1.362(2) . ?
C2 C3 1.417(3) . ?
C3 C4 1.361(3) . ?
C3 H3A 0.9300 . ?
C4 C5 1.422(3) . ?
C4 H4A 0.9300 . ?
C5 O3 1.253(2) . ?
C5 N1 1.369(3) . ?
C6 N1 1.350(2) . ?
C6 H6A 0.9300 . ?
C7 O4 1.261(2) 3_556 ?
C7 O4 1.261(2) . ?
C7 C8 1.550(7) 3_556 ?
C7 C8 1.550(7) . ?
C8 C8 1.145(14) 3_556 ?
C8 C9 1.589(8) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9599 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
N1 H1A 0.8600 . ?
O1 Nd1 2.3878(15) 6_667 ?
O2 Nd1 2.4159(14) 2_554 ?

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 Nd1 O1 147.90(10) 8_655 6_557 ?
O1 Nd1 O2 87.92(5) 8_655 2 ?
O1 Nd1 O2 97.17(5) 6_557 2 ?
O1 Nd1 O2 97.17(5) 8_655 4_456 ?
O1 Nd1 O2 87.92(5) 6_557 4_456 ?
O2 Nd1 O2 161.56(8) 2 4_456 ?
O1 Nd1 O3 71.25(6) 8_655 . ?
O1 Nd1 O3 140.82(6) 6_557 . ?
O2 Nd1 O3 77.75(5) 2 . ?
O2 Nd1 O3 87.08(6) 4_456 . ?
O1 Nd1 O3 140.82(6) 8_655 3_556 ?
O1 Nd1 O3 71.25(6) 6_557 3_556 ?
O2 Nd1 O3 87.08(6) 2 3_556 ?
O2 Nd1 O3 77.75(5) 4_456 3_556 ?
O3 Nd1 O3 69.71(8) . 3_556 ?
O1 Nd1 O4 76.81(6) 8_655 . ?
O1 Nd1 O4 74.26(6) 6_557 . ?
O2 Nd1 O4 124.57(5) 2 . ?
O2 Nd1 O4 73.87(5) 4_456 . ?
O3 Nd1 O4 140.22(6) . . ?
O3 Nd1 O4 135.60(6) 3_556 . ?
O1 Nd1 O4 74.26(6) 8_655 3_556 ?
O1 Nd1 O4 76.81(6) 6_557 3_556 ?
O2 Nd1 O4 73.87(5) 2 3_556 ?
O2 Nd1 O4 124.57(5) 4_456 3_556 ?
O3 Nd1 O4 135.60(6) . 3_556 ?
O3 Nd1 O4 140.22(6) 3_556 3_556 ?
O4 Nd1 O4 50.74(7) . 3_556 ?
O1 Nd1 C7 73.95(5) 8_655 . ?
O1 Nd1 C7 73.95(5) 6_557 . ?
O2 Nd1 C7 99.22(4) 2 . ?
O2 Nd1 C7 99.22(4) 4_456 . ?
O3 Nd1 C7 145.14(4) . . ?
O3 Nd1 C7 145.14(4) 3_556 . ?
O4 Nd1 C7 25.37(3) . . ?
O4 Nd1 C7 25.37(3) 3_556 . ?
O1 C1 O2 124.85(17) . . ?
O1 C1 C2 117.89(17) . . ?
O2 C1 C2 117.26(16) . . ?
C6 C2 C3 117.58(17) . . ?
C6 C2 C1 120.64(16) . . ?
C3 C2 C1 121.74(16) . . ?
C4 C3 C2 120.77(19) . . ?
C4 C3 H3A 119.6 . . ?
C2 C3 H3A 119.6 . . ?
C3 C4 C5 120.87(19) . . ?
C3 C4 H4A 119.6 . . ?
C5 C4 H4A 119.6 . . ?
O3 C5 N1 119.10(19) . . ?
O3 C5 C4 125.07(19) . . ?
N1 C5 C4 115.81(17) . . ?
N1 C6 C2 121.13(17) . . ?
N1 C6 H6A 119.4 . . ?
C2 C6 H6A 119.4 . . ?
O4 C7 O4 120.6(3) 3_556 . ?
O4 C7 C8 120.0(3) 3_556 3_556 ?
O4 C7 C8 114.9(3) . 3_556 ?
O4 C7 C8 114.9(3) 3_556 . ?
O4 C7 C8 120.0(3) . . ?
C8 C7 C8 43.4(5) 3_556 . ?
O4 C7 Nd1 60.30(16) 3_556 . ?
O4 C7 Nd1 60.30(16) . . ?
C8 C7 Nd1 158.3(3) 3_556 . ?
C8 C7 Nd1 158.3(3) . . ?
C8 C8 C7 68.3(3) 3_556 . ?
C8 C8 C9 176.9(5) 3_556 . ?
C7 C8 C9 114.7(5) . . ?
C8 C8 H8A 69.6 3_556 . ?
C7 C8 H8A 109.5 . . ?
C9 C8 H8A 108.2 . . ?
C8 C8 H8B 70.6 3_556 . ?
C7 C8 H8B 108.2 . . ?
C9 C8 H8B 108.5 . . ?
H8A C8 H8B 107.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 N1 C5 123.79(17) . . ?
C6 N1 H1A 118.1 . . ?
C5 N1 H1A 118.1 . . ?
C1 O1 Nd1 170.60(16) . 6_667 ?
C1 O2 Nd1 135.47(12) . 2_554 ?
C5 O3 Nd1 138.87(15) . . ?
C7 O4 Nd1 94.33(17) . . ?

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 C1 C2 C6 179.4(2) . . . . ?
O2 C1 C2 C6 -0.7(3) . . . . ?
O1 C1 C2 C3 -2.9(3) . . . . ?
O2 C1 C2 C3 177.0(2) . . . . ?
C6 C2 C3 C4 1.5(3) . . . . ?
C1 C2 C3 C4 -176.2(2) . . . . ?
C2 C3 C4 C5 0.4(4) . . . . ?
C3 C4 C5 O3 179.7(2) . . . . ?
C3 C4 C5 N1 -1.9(3) . . . . ?
C3 C2 C6 N1 -2.0(3) . . . . ?
C1 C2 C6 N1 175.80(19) . . . . ?
O1 Nd1 C7 O4 87.00(10) 8_655 . . 3_556 ?
O1 Nd1 C7 O4 -93.00(10) 6_557 . . 3_556 ?
O2 Nd1 C7 O4 1.87(10) 2 . . 3_556 ?
O2 Nd1 C7 O4 -178.13(10) 4_456 . . 3_556 ?
O3 Nd1 C7 O4 83.66(12) . . . 3_556 ?
O3 Nd1 C7 O4 -96.34(12) 3_556 . . 3_556 ?
O4 Nd1 C7 O4 180.0 . . . 3_556 ?
O1 Nd1 C7 O4 -93.00(10) 8_655 . . . ?
O1 Nd1 C7 O4 87.00(10) 6_557 . . . ?
O2 Nd1 C7 O4 -178.13(10) 2 . . . ?
O2 Nd1 C7 O4 1.87(10) 4_456 . . . ?
O3 Nd1 C7 O4 -96.34(12) . . . . ?
O3 Nd1 C7 O4 83.66(12) 3_556 . . . ?
O4 Nd1 C7 O4 180.0 3_556 . . . ?
O1 Nd1 C7 C8 -10.0(7) 8_655 . . 3_556 ?
O1 Nd1 C7 C8 170.0(7) 6_557 . . 3_556 ?
O2 Nd1 C7 C8 -95.1(7) 2 . . 3_556 ?
O2 Nd1 C7 C8 84.9(7) 4_456 . . 3_556 ?
O3 Nd1 C7 C8 -13.3(7) . . . 3_556 ?
O3 Nd1 C7 C8 166.7(7) 3_556 . . 3_556 ?
O4 Nd1 C7 C8 83.0(7) . . . 3_556 ?
O4 Nd1 C7 C8 -97.0(7) 3_556 . . 3_556 ?
O1 Nd1 C7 C8 170.0(7) 8_655 . . . ?
O1 Nd1 C7 C8 -10.0(7) 6_557 . . . ?
O2 Nd1 C7 C8 84.9(7) 2 . . . ?
O2 Nd1 C7 C8 -95.1(7) 4_456 . . . ?
O3 Nd1 C7 C8 166.7(7) . . . . ?
O3 Nd1 C7 C8 -13.3(7) 3_556 . . . ?
O4 Nd1 C7 C8 -97.0(7) . . . . ?
O4 Nd1 C7 C8 83.0(7) 3_556 . . . ?
O4 C7 C8 C8 -108.1(7) 3_556 . . 3_556 ?
O4 C7 C8 C8 95.6(7) . . . 3_556 ?
Nd1 C7 C8 C8 180.000(2) . . . 3_556 ?
O4 C7 C8 C9 71.1(6) 3_556 . . . ?
O4 C7 C8 C9 -85.2(6) . . . . ?
C8 C7 C8 C9 179.2(12) 3_556 . . . ?
Nd1 C7 C8 C9 -0.8(12) . . . . ?
C2 C6 N1 C5 0.4(3) . . . . ?
O3 C5 N1 C6 -180.0(2) . . . . ?
C4 C5 N1 C6 1.5(3) . . . . ?
O2 C1 O1 Nd1 -105.0(8) . . . 6_667 ?
C2 C1 O1 Nd1 74.8(9) . . . 6_667 ?
O1 C1 O2 Nd1 0.4(3) . . . 2_554 ?
C2 C1 O2 Nd1 -179.47(14) . . . 2_554 ?
N1 C5 O3 Nd1 100.7(2) . . . . ?
C4 C5 O3 Nd1 -81.0(3) . . . . ?
O1 Nd1 O3 C5 -51.7(2) 8_655 . . . ?
O1 Nd1 O3 C5 126.6(2) 6_557 . . . ?
O2 Nd1 O3 C5 40.3(2) 2 . . . ?
O2 Nd1 O3 C5 -150.3(2) 4_456 . . . ?
O3 Nd1 O3 C5 131.7(3) 3_556 . . . ?
O4 Nd1 O3 C5 -90.0(2) . . . . ?
O4 Nd1 O3 C5 -10.8(3) 3_556 . . . ?
C7 Nd1 O3 C5 -48.3(3) . . . . ?
O4 C7 O4 Nd1 0.0 3_556 . . . ?
C8 C7 O4 Nd1 -156.2(3) 3_556 . . . ?
C8 C7 O4 Nd1 155.0(3) . . . . ?
O1 Nd1 O4 C7 80.31(9) 8_655 . . . ?
O1 Nd1 O4 C7 -85.65(10) 6_557 . . . ?
O2 Nd1 O4 C7 2.24(12) 2 . . . ?
O2 Nd1 O4 C7 -178.08(11) 4_456 . . . ?
O3 Nd1 O4 C7 117.41(10) . . . . ?
O3 Nd1 O4 C7 -125.73(9) 3_556 . . . ?
O4 Nd1 O4 C7 0.0 3_556 . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1A O4 0.86 1.90 2.760(2) 177.1 5_556

_diffrn_measured_fraction_theta_max 0.966
_diffrn_reflns_theta_full        33.47
_diffrn_measured_fraction_theta_full 0.966
_refine_diff_density_max         1.167
_refine_diff_density_min         -0.515
_refine_diff_density_rms         0.101

# Attachment 'complex 3-new.CIF'

data_3
_database_code_depnum_ccdc_archive 'CCDC 689298'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H20 N3 Nd O13'
_chemical_formula_weight         630.61

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'
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                   9.180(2)
_cell_length_b                   10.517(2)
_cell_length_c                   13.026(3)
_cell_angle_alpha                66.45(3)
_cell_angle_beta                 85.96(3)
_cell_angle_gamma                78.70(3)
_cell_volume                     1130.5(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.853
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             626
_exptl_absorpt_coefficient_mu    2.371
_exptl_absorpt_correction_type   'empirical(SADABS, Sheldrick 1996)'
_exptl_absorpt_correction_T_min  0.750497
_exptl_absorpt_correction_T_max  1.000000
_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  'CCD area dtetector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean '15x15 microns'
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6924
_diffrn_reflns_av_R_equivalents  0.0146
_diffrn_reflns_av_sigmaI/netI    0.0253
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.15
_diffrn_reflns_theta_max         26.00
_reflns_number_total             4400
_reflns_number_gt                4272
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2000)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_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)+(0.0236P)²+0.7488P] 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         4400
_refine_ls_number_parameters     316
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0192
_refine_ls_R_factor_gt           0.0185
_refine_ls_wR_factor_ref         0.0486
_refine_ls_wR_factor_gt          0.0481
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_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
Nd1 Nd -0.222208(11) -0.002763(11) 0.966834(9) 0.01744(5) Uani 1 1 d . . .
C1 C -0.0153(2) 0.1487(2) 0.78232(19) 0.0222(4) Uani 1 1 d . . .
C2 C 0.0613(2) 0.2288(2) 0.67852(19) 0.0233(5) Uani 1 1 d . . .
C3 C -0.0032(3) 0.2754(3) 0.5713(2) 0.0319(5) Uani 1 1 d . . .
H3A H -0.0946 0.2537 0.5648 0.038 Uiso 1 1 calc R . .
C4 C 0.0659(3) 0.3512(3) 0.4779(2) 0.0381(6) Uani 1 1 d . . .
H4A H 0.0228 0.3787 0.4080 0.046 Uiso 1 1 calc R . .
C5 C 0.2047(3) 0.3895(3) 0.4857(2) 0.0307(5) Uani 1 1 d . . .
C6 C 0.1971(3) 0.2588(3) 0.6845(2) 0.0272(5) Uani 1 1 d . . .
H6A H 0.2441 0.2261 0.7536 0.033 Uiso 1 1 calc R . .
C7 C 0.0909(2) -0.2348(2) 0.94723(19) 0.0230(5) Uani 1 1 d . . .
C8 C 0.1485(3) -0.3695(2) 0.9311(2) 0.0254(5) Uani 1 1 d . . .
C9 C 0.2865(3) -0.4537(3) 0.9784(3) 0.0357(6) Uani 1 1 d . . .
H9A H 0.3464 -0.4206 1.0131 0.043 Uiso 1 1 calc R . .
C10 C 0.3326(3) -0.5818(3) 0.9740(3) 0.0381(6) Uani 1 1 d . . .
H10A H 0.4237 -0.6352 1.0057 0.046 Uiso 1 1 calc R . .
C11 C 0.2443(3) -0.6357(2) 0.9219(2) 0.0261(5) Uani 1 1 d . . .
C12 C 0.0656(3) -0.4206(2) 0.8795(2) 0.0268(5) Uani 1 1 d . . .
H12A H -0.0253 -0.3675 0.8473 0.032 Uiso 1 1 calc R . .
C13 C -0.4980(2) -0.0579(2) 0.83831(19) 0.0221(4) Uani 1 1 d . . .
C14 C -0.5510(3) -0.0941(3) 0.7487(2) 0.0290(5) Uani 1 1 d . . .
C15 C -0.4515(3) -0.1408(4) 0.6779(3) 0.0539(9) Uani 1 1 d . . .
H15A H -0.3497 -0.1545 0.6888 0.065 Uiso 1 1 calc R . .
C16 C -0.5033(4) -0.1660(5) 0.5941(4) 0.0692(12) Uani 1 1 d . . .
H16A H -0.4357 -0.1982 0.5492 0.083 Uiso 1 1 calc R . .
C17 C -0.6580(3) -0.1447(4) 0.5728(3) 0.0496(8) Uani 1 1 d . . .
C18 C -0.6980(3) -0.0798(3) 0.7313(2) 0.0288(5) Uani 1 1 d . . .
H18A H -0.7659 -0.0521 0.7782 0.035 Uiso 1 1 calc R . .
N1 N 0.2644(2) 0.3357(2) 0.59082(17) 0.0296(4) Uani 1 1 d . . .
H1A H 0.3507 0.3517 0.5980 0.036 Uiso 1 1 calc R . .
N2 N 0.1141(2) -0.5481(2) 0.87448(18) 0.0276(4) Uani 1 1 d . . .
H2A H 0.0598 -0.5759 0.8393 0.033 Uiso 1 1 calc R . .
N3 N -0.7488(2) -0.1049(3) 0.6472(2) 0.0363(5) Uani 1 1 d . . .
H3B H -0.8432 -0.0954 0.6401 0.044 Uiso 1 1 calc R . .
O1W O -0.41245(18) 0.21439(17) 0.86161(14) 0.0290(4) Uani 1 1 d . . .
O1 O -0.14494(18) 0.13356(18) 0.77401(14) 0.0297(4) Uani 1 1 d . . .
O2 O 0.05208(19) 0.09786(17) 0.87544(13) 0.0274(4) Uani 1 1 d . . .
O2W O 0.1484(2) 0.5654(2) 0.20232(17) 0.0462(5) Uani 1 1 d . . .
O3 O 0.2733(2) 0.4653(2) 0.40582(16) 0.0432(5) Uani 1 1 d . . .
O3W O -1.0654(3) -0.0805(3) 0.6582(2) 0.0583(6) Uani 1 1 d . . .
O4 O -0.03956(17) -0.17320(17) 0.91448(15) 0.0274(4) Uani 1 1 d . . .
O4W O 0.5643(2) 0.3241(2) 0.62331(17) 0.0413(5) Uani 1 1 d . . .
O5 O 0.17790(18) -0.19752(17) 0.99492(15) 0.0282(4) Uani 1 1 d . . .
O6 O 0.27866(19) -0.75501(16) 0.91754(14) 0.0280(4) Uani 1 1 d . . .
O7 O -0.36120(18) -0.06922(19) 0.84750(15) 0.0301(4) Uani 1 1 d . . .
O8 O -0.59414(19) -0.01645(18) 0.89792(14) 0.0294(4) Uani 1 1 d . . .
O9 O -0.7148(3) -0.1578(3) 0.4936(2) 0.0665(7) Uani 1 1 d . . .
H1WA H -0.4055 0.2418 0.7915 0.080 Uiso 1 1 d R . .
H1WB H -0.4988 0.2088 0.8893 0.080 Uiso 1 1 d R . .
H2WA H 0.1976 0.5416 0.2626 0.080 Uiso 1 1 d R . .
H2WB H 0.1916 0.6297 0.1578 0.080 Uiso 1 1 d R . .
H4WA H 0.6023 0.2634 0.5961 0.080 Uiso 1 1 d R . .
H4WB H 0.6210 0.3837 0.6030 0.080 Uiso 1 1 d R . .
H3WA H -1.1195 -0.0077 0.6107 0.080 Uiso 1 1 d R . .
H3WB H -1.0995 -0.0555 0.7117 0.080 Uiso 1 1 d 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
Nd1 O8 2.3915(18) 2_457 ?
Nd1 O2 2.4204(19) 2_557 ?
Nd1 O7 2.4555(18) . ?
Nd1 O5 2.4604(16) 2_557 ?
Nd1 O4 2.4753(17) . ?
Nd1 O1 2.4774(19) . ?
Nd1 O6 2.5236(18) 2_547 ?
Nd1 O1W 2.533(2) . ?
Nd1 O2 2.9142(19) . ?
Nd1 C1 3.067(2) . ?
C1 O1 1.249(3) . ?
C1 O2 1.264(3) . ?
C1 C2 1.490(3) . ?
C2 C6 1.359(3) . ?
C2 C3 1.413(3) . ?
C3 C4 1.354(4) . ?
C3 H3A 0.9300 . ?
C4 C5 1.431(4) . ?
C4 H4A 0.9300 . ?
C5 O3 1.247(3) . ?
C5 N1 1.364(3) . ?
C6 N1 1.351(3) . ?
C6 H6A 0.9300 . ?
C7 O5 1.251(3) . ?
C7 O4 1.259(3) . ?
C7 C8 1.503(3) . ?
C8 C12 1.357(3) . ?
C8 C9 1.416(4) . ?
C9 C10 1.353(4) . ?
C9 H9A 0.9300 . ?
C10 C11 1.416(4) . ?
C10 H10A 0.9300 . ?
C11 O6 1.255(3) . ?
C11 N2 1.370(3) . ?
C12 N2 1.354(3) . ?
C12 H12A 0.9300 . ?
C13 O7 1.248(3) . ?
C13 O8 1.263(3) . ?
C13 C14 1.501(3) . ?
C14 C18 1.353(3) . ?
C14 C15 1.412(4) . ?
C15 C16 1.357(4) . ?
C15 H15A 0.9300 . ?
C16 C17 1.424(4) . ?
C16 H16A 0.9300 . ?
C17 O9 1.255(4) . ?
C17 N3 1.371(4) . ?
C18 N3 1.356(3) . ?
C18 H18A 0.9300 . ?
N1 H1A 0.8600 . ?
N2 H2A 0.8600 . ?
N3 H3B 0.8600 . ?
O1W H1WA 0.8431 . ?
O1W H1WB 0.8504 . ?
O2 Nd1 2.4204(19) 2_557 ?
O2W H2WA 0.8561 . ?
O2W H2WB 0.8430 . ?
O3W H3WA 0.8553 . ?
O3W H3WB 0.8580 . ?
O4W H4WA 0.8553 . ?
O4W H4WB 0.8419 . ?
O5 Nd1 2.4604(16) 2_557 ?
O6 Nd1 2.5236(18) 2_547 ?
O8 Nd1 2.3915(18) 2_457 ?

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
O8 Nd1 O2 84.17(6) 2_457 2_557 ?
O8 Nd1 O7 101.19(6) 2_457 . ?
O2 Nd1 O7 143.20(6) 2_557 . ?
O8 Nd1 O5 75.71(6) 2_457 2_557 ?
O2 Nd1 O5 72.80(6) 2_557 2_557 ?
O7 Nd1 O5 143.95(6) . 2_557 ?
O8 Nd1 O4 143.52(6) 2_457 . ?
O2 Nd1 O4 79.40(6) 2_557 . ?
O7 Nd1 O4 75.00(6) . . ?
O5 Nd1 O4 128.31(6) 2_557 . ?
O8 Nd1 O1 140.69(6) 2_457 . ?
O2 Nd1 O1 122.03(6) 2_557 . ?
O7 Nd1 O1 75.72(6) . . ?
O5 Nd1 O1 84.46(6) 2_557 . ?
O4 Nd1 O1 74.57(7) . . ?
O8 Nd1 O6 71.46(6) 2_457 2_547 ?
O2 Nd1 O6 75.28(6) 2_557 2_547 ?
O7 Nd1 O6 72.23(7) . 2_547 ?
O5 Nd1 O6 135.89(6) 2_557 2_547 ?
O4 Nd1 O6 72.93(6) . 2_547 ?
O1 Nd1 O6 138.97(6) . 2_547 ?
O8 Nd1 O1W 74.58(6) 2_457 . ?
O2 Nd1 O1W 141.04(6) 2_557 . ?
O7 Nd1 O1W 74.05(6) . . ?
O5 Nd1 O1W 70.51(6) 2_557 . ?
O4 Nd1 O1W 135.11(6) . . ?
O1 Nd1 O1W 66.84(6) . . ?
O6 Nd1 O1W 125.40(6) 2_547 . ?
O8 Nd1 O2 139.20(5) 2_457 . ?
O2 Nd1 O2 74.91(6) 2_557 . ?
O7 Nd1 O2 116.61(6) . . ?
O5 Nd1 O2 64.85(6) 2_557 . ?
O4 Nd1 O2 66.27(5) . . ?
O1 Nd1 O2 47.27(6) . . ?
O6 Nd1 O2 132.83(6) 2_547 . ?
O1W Nd1 O2 100.51(6) . . ?
O8 Nd1 C1 146.51(6) 2_457 . ?
O2 Nd1 C1 99.07(6) 2_557 . ?
O7 Nd1 C1 95.87(6) . . ?
O5 Nd1 C1 73.57(6) 2_557 . ?
O4 Nd1 C1 68.87(6) . . ?
O1 Nd1 C1 23.05(6) . . ?
O6 Nd1 C1 141.76(6) 2_547 . ?
O1W Nd1 C1 82.85(6) . . ?
O2 Nd1 C1 24.22(6) . . ?
O1 C1 O2 122.0(2) . . ?
O1 C1 C2 118.4(2) . . ?
O2 C1 C2 119.6(2) . . ?
O1 C1 Nd1 50.92(11) . . ?
O2 C1 Nd1 71.09(12) . . ?
C2 C1 Nd1 169.31(16) . . ?
C6 C2 C3 117.8(2) . . ?
C6 C2 C1 120.5(2) . . ?
C3 C2 C1 121.7(2) . . ?
C4 C3 C2 121.1(2) . . ?
C4 C3 H3A 119.5 . . ?
C2 C3 H3A 119.5 . . ?
C3 C4 C5 120.6(2) . . ?
C3 C4 H4A 119.7 . . ?
C5 C4 H4A 119.7 . . ?
O3 C5 N1 119.0(2) . . ?
O3 C5 C4 125.7(2) . . ?
N1 C5 C4 115.3(2) . . ?
N1 C6 C2 120.6(2) . . ?
N1 C6 H6A 119.7 . . ?
C2 C6 H6A 119.7 . . ?
O5 C7 O4 126.7(2) . . ?
O5 C7 C8 115.8(2) . . ?
O4 C7 C8 117.5(2) . . ?
C12 C8 C9 117.6(2) . . ?
C12 C8 C7 121.6(2) . . ?
C9 C8 C7 120.5(2) . . ?
C10 C9 C8 121.1(2) . . ?
C10 C9 H9A 119.5 . . ?
C8 C9 H9A 119.5 . . ?
C9 C10 C11 121.0(2) . . ?
C9 C10 H10A 119.5 . . ?
C11 C10 H10A 119.5 . . ?
O6 C11 N2 120.3(2) . . ?
O6 C11 C10 124.2(2) . . ?
N2 C11 C10 115.5(2) . . ?
N2 C12 C8 120.7(2) . . ?
N2 C12 H12A 119.7 . . ?
C8 C12 H12A 119.7 . . ?
O7 C13 O8 124.6(2) . . ?
O7 C13 C14 117.3(2) . . ?
O8 C13 C14 118.2(2) . . ?
C18 C14 C15 117.4(2) . . ?
C18 C14 C13 120.6(2) . . ?
C15 C14 C13 122.0(2) . . ?
C16 C15 C14 120.5(3) . . ?
C16 C15 H15A 119.7 . . ?
C14 C15 H15A 119.7 . . ?
C15 C16 C17 121.9(3) . . ?
C15 C16 H16A 119.1 . . ?
C17 C16 H16A 119.1 . . ?
O9 C17 N3 119.4(3) . . ?
O9 C17 C16 125.9(3) . . ?
N3 C17 C16 114.7(3) . . ?
C14 C18 N3 121.6(2) . . ?
C14 C18 H18A 119.2 . . ?
N3 C18 H18A 119.2 . . ?
C6 N1 C5 124.4(2) . . ?
C6 N1 H1A 117.8 . . ?
C5 N1 H1A 117.8 . . ?
C12 N2 C11 124.1(2) . . ?
C12 N2 H2A 118.0 . . ?
C11 N2 H2A 118.0 . . ?
C18 N3 C17 123.7(2) . . ?
C18 N3 H3B 118.2 . . ?
C17 N3 H3B 118.2 . . ?
Nd1 O1W H1WA 113.2 . . ?
Nd1 O1W H1WB 112.2 . . ?
H1WA O1W H1WB 117.2 . . ?
C1 O1 Nd1 106.03(14) . . ?
C1 O2 Nd1 169.41(15) . 2_557 ?
C1 O2 Nd1 84.69(13) . . ?
Nd1 O2 Nd1 105.09(6) 2_557 . ?
H2WA O2W H2WB 100.4 . . ?
H3WA O3W H3WB 90.7 . . ?
C7 O4 Nd1 132.62(15) . . ?
H4WA O4W H4WB 105.1 . . ?
C7 O5 Nd1 143.31(15) . 2_557 ?
C11 O6 Nd1 135.37(15) . 2_547 ?
C13 O7 Nd1 129.65(15) . . ?
C13 O8 Nd1 166.17(15) . 2_457 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1A O4W 0.86 1.96 2.786(3) 161.7 .
N3 H3B O3W 0.86 2.02 2.865(3) 167.8 .
O1W H1WA O4W 0.84 2.02 2.854(3) 167.7 1_455
O1W H1WB O6 0.85 2.04 2.866(2) 164.2 1_465
O1W H1WB O8 0.85 2.64 3.075(3) 113.0 .
O2W H2WA O3 0.86 1.84 2.679(3) 167.4 .
O2W H2WB O5 0.84 2.16 2.893(3) 144.5 1_564
O4W H4WA O9 0.86 2.02 2.859(3) 166.4 2_556
O4W H4WB O3 0.84 1.98 2.795(3) 162.7 2_666
O3W H3WA O9 0.86 2.13 2.980(4) 170.4 2_356
O3W H3WB O1 0.86 2.39 3.129(3) 144.9 1_455
O3W H3WB O4 0.86 2.48 3.094(3) 129.4 1_455
N2 H2A O2W 0.86 1.99 2.738(3) 144.3 2_556

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.599
_refine_diff_density_min         -0.314
_refine_diff_density_rms         0.073

# Attachment 'complex 1-new.CIF'

data_1
_database_code_depnum_ccdc_archive 'CCDC 693704'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H11 N2 Nd O8'
_chemical_formula_weight         479.49

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

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pbcn

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

_cell_length_a                   16.652(3)
_cell_length_b                   9.474(2)
_cell_length_c                   10.332(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1630.0(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.954
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             932
_exptl_absorpt_coefficient_mu    3.231
_exptl_absorpt_correction_type   'empirical(SADABS, Sheldrick 1996)'
_exptl_absorpt_correction_T_min  0.760431
_exptl_absorpt_correction_T_max  1.000000
_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  'CCD area dtetector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean '15x15 microns'
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9076
_diffrn_reflns_av_R_equivalents  0.0209
_diffrn_reflns_av_sigmaI/netI    0.0145
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.45
_diffrn_reflns_theta_max         26.00
_reflns_number_total             1588
_reflns_number_gt                1463
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2000)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_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)+(0.0233P)²+1.6905P] 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         1588
_refine_ls_number_parameters     119
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0200
_refine_ls_R_factor_gt           0.0185
_refine_ls_wR_factor_ref         0.0487
_refine_ls_wR_factor_gt          0.0479
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_restrained_S_all      1.107
_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 0.0000 0.057976(18) 0.2500 0.01673(8) Uani 1 2 d S . .
C1 C 0.37311(13) 0.1912(3) 0.6221(2) 0.0251(5) Uani 1 1 d . . .
C2 C 0.31780(15) 0.1290(3) 0.7108(2) 0.0315(6) Uani 1 1 d . . .
H2A H 0.3331 0.1154 0.7965 0.038 Uiso 1 1 calc R . .
C3 C 0.24322(14) 0.0894(3) 0.6725(2) 0.0289(5) Uani 1 1 d . . .
H3A H 0.2082 0.0496 0.7323 0.035 Uiso 1 1 calc R . .
C4 C 0.21799(13) 0.1074(3) 0.5433(2) 0.0231(5) Uani 1 1 d . . .
C5 C 0.27229(13) 0.1645(3) 0.4578(2) 0.0259(5) Uani 1 1 d . . .
H5A H 0.2578 0.1768 0.3716 0.031 Uiso 1 1 calc R . .
C6 C 0.13458(13) 0.0703(2) 0.4999(2) 0.0215(5) Uani 1 1 d . . .
C7 C 0.0000 -0.2485(5) 0.2500 0.0434(12) Uani 1 2 d S . .
C8 C -0.0136(11) -0.4026(8) 0.2951(14) 0.102(7) Uani 0.50 1 d P . .
H8A H 0.0058 -0.4664 0.2299 0.153 Uiso 0.50 1 calc PR . .
H8B H -0.0699 -0.4183 0.3088 0.153 Uiso 0.50 1 calc PR . .
H8C H 0.0150 -0.4186 0.3744 0.153 Uiso 0.50 1 calc PR . .
N1 N 0.34643(11) 0.2028(2) 0.49774(18) 0.0267(4) Uani 1 1 d . . .
H1A H 0.3789 0.2366 0.4410 0.032 Uiso 1 1 calc R . .
O1 O 0.44232(9) 0.23212(19) 0.65031(18) 0.0314(4) Uani 1 1 d . . .
O2 O 0.08919(9) 0.0140(2) 0.57996(17) 0.0325(4) Uani 1 1 d . . .
O3 O 0.11644(10) 0.0989(2) 0.38441(16) 0.0305(4) Uani 1 1 d . . .
O4 O -0.05307(10) -0.18561(19) 0.18729(19) 0.0353(4) 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
Nd1 O2 2.3995(16) 7 ?
Nd1 O2 2.3995(16) 5_556 ?
Nd1 O3 2.4163(16) 3 ?
Nd1 O3 2.4163(16) . ?
Nd1 O1 2.4368(17) 2_554 ?
Nd1 O1 2.4368(17) 4_456 ?
Nd1 O4 2.5547(18) . ?
Nd1 O4 2.5547(18) 3 ?
Nd1 C7 2.904(5) . ?
C1 O1 1.250(3) . ?
C1 N1 1.364(3) . ?
C1 C2 1.426(4) . ?
C2 C3 1.357(3) . ?
C2 H2A 0.9300 . ?
C3 C4 1.409(3) . ?
C3 H3A 0.9300 . ?
C4 C5 1.375(3) . ?
C4 C6 1.501(3) . ?
C5 N1 1.351(3) . ?
C5 H5A 0.9300 . ?
C6 O2 1.241(3) . ?
C6 O3 1.260(3) . ?
C7 O4 1.247(3) 3 ?
C7 O4 1.247(3) . ?
C7 C8 1.549(9) 3 ?
C7 C8 1.549(9) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
N1 H1A 0.8600 . ?
O1 Nd1 2.4368(17) 2 ?
O2 Nd1 2.3995(16) 5_556 ?

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 O2 146.97(10) 7 5_556 ?
O2 Nd1 O3 96.98(6) 7 3 ?
O2 Nd1 O3 88.26(6) 5_556 3 ?
O2 Nd1 O3 88.26(6) 7 . ?
O2 Nd1 O3 96.98(6) 5_556 . ?
O3 Nd1 O3 161.55(9) 3 . ?
O2 Nd1 O1 71.25(6) 7 2_554 ?
O2 Nd1 O1 141.76(6) 5_556 2_554 ?
O3 Nd1 O1 86.71(6) 3 2_554 ?
O3 Nd1 O1 78.22(6) . 2_554 ?
O2 Nd1 O1 141.76(6) 7 4_456 ?
O2 Nd1 O1 71.25(6) 5_556 4_456 ?
O3 Nd1 O1 78.22(6) 3 4_456 ?
O3 Nd1 O1 86.71(6) . 4_456 ?
O1 Nd1 O1 70.61(8) 2_554 4_456 ?
O2 Nd1 O4 76.80(7) 7 . ?
O2 Nd1 O4 73.43(7) 5_556 . ?
O3 Nd1 O4 73.83(6) 3 . ?
O3 Nd1 O4 124.63(6) . . ?
O1 Nd1 O4 140.03(6) 2_554 . ?
O1 Nd1 O4 135.08(6) 4_456 . ?
O2 Nd1 O4 73.43(7) 7 3 ?
O2 Nd1 O4 76.80(7) 5_556 3 ?
O3 Nd1 O4 124.63(6) 3 3 ?
O3 Nd1 O4 73.83(6) . 3 ?
O1 Nd1 O4 135.08(6) 2_554 3 ?
O1 Nd1 O4 140.03(6) 4_456 3 ?
O4 Nd1 O4 50.80(8) . 3 ?
O2 Nd1 C7 73.49(5) 7 . ?
O2 Nd1 C7 73.49(5) 5_556 . ?
O3 Nd1 C7 99.23(5) 3 . ?
O3 Nd1 C7 99.23(5) . . ?
O1 Nd1 C7 144.69(4) 2_554 . ?
O1 Nd1 C7 144.69(4) 4_456 . ?
O4 Nd1 C7 25.40(4) . . ?
O4 Nd1 C7 25.40(4) 3 . ?
O1 C1 N1 119.6(2) . . ?
O1 C1 C2 125.0(2) . . ?
N1 C1 C2 115.4(2) . . ?
C3 C2 C1 121.2(2) . . ?
C3 C2 H2A 119.4 . . ?
C1 C2 H2A 119.4 . . ?
C2 C3 C4 121.1(2) . . ?
C2 C3 H3A 119.5 . . ?
C4 C3 H3A 119.5 . . ?
C5 C4 C3 117.4(2) . . ?
C5 C4 C6 120.6(2) . . ?
C3 C4 C6 122.0(2) . . ?
N1 C5 C4 120.7(2) . . ?
N1 C5 H5A 119.7 . . ?
C4 C5 H5A 119.7 . . ?
O2 C6 O3 125.3(2) . . ?
O2 C6 C4 117.7(2) . . ?
O3 C6 C4 117.0(2) . . ?
O4 C7 O4 122.9(4) 3 . ?
O4 C7 C8 120.2(7) 3 3 ?
O4 C7 C8 113.4(6) . 3 ?
O4 C7 C8 113.4(6) 3 . ?
O4 C7 C8 120.2(7) . . ?
C8 C7 C8 39.1(11) 3 . ?
O4 C7 Nd1 61.5(2) 3 . ?
O4 C7 Nd1 61.5(2) . . ?
C8 C7 Nd1 160.5(5) 3 . ?
C8 C7 Nd1 160.5(5) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C5 N1 C1 124.3(2) . . ?
C5 N1 H1A 117.9 . . ?
C1 N1 H1A 117.9 . . ?
C1 O1 Nd1 135.63(16) . 2 ?
C6 O2 Nd1 170.84(17) . 5_556 ?
C6 O3 Nd1 134.59(15) . . ?
C7 O4 Nd1 93.1(2) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1A O4 0.86 1.89 2.752(3) 177.7 6_666

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.948
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.079

