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

data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350

_publ_contact_author_name        'Zhi Rong Chen'
_publ_contact_author_email       ZRCHEN@FZU.EDU.CN

_publ_section_title              
;
A First 2-D Polymer Incorporating Lanthanide Metal
Complex Ligand into Polymeric Iodoplumbate by Bridged Linkage: Structure
and Theoretical Study
;
loop_
_publ_author_name
'Zhi Rong Chen'
'Liangqia Guo'
'Changcang Huang'
'HaoHong Li'
;
Junqian Li
;
'Ji-Bo Liu'

# Attachment 'supple.cif'

data_1
_database_code_depnum_ccdc_archive 'CCDC 690643'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         C24H46I10N7NdO8Pb4
_chemical_formula_sum            'C24 H46 I10 N7 Nd O8 Pb4'
_chemical_formula_weight         2802.72

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'
I I -0.4742 1.8119 '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'
Nd Nd -0.1943 3.0179 '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'
Pb Pb -3.3944 10.1111 '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
_symmetry_space_group_name_Hall  -P1

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

_cell_length_a                   13.716(2)
_cell_length_b                   13.8647(19)
_cell_length_c                   16.472(2)
_cell_angle_alpha                78.644(4)
_cell_angle_beta                 88.534(5)
_cell_angle_gamma                78.516(4)
_cell_volume                     3009.3(7)
_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       Prism
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.093
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2442.0
_exptl_absorpt_coefficient_mu    17.167
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.046
_exptl_absorpt_correction_T_max  0.090
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Sealed Tube'
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       dtprofit.ref
_diffrn_detector_area_resol_mean None
_diffrn_standards_number         None
_diffrn_standards_interval_count 'not measured'
_diffrn_standards_interval_time  'not measured'
_diffrn_standards_decay_%        'not measured'
_diffrn_reflns_number            24389
_diffrn_reflns_av_R_equivalents  0.0550
_diffrn_reflns_av_sigmaI/netI    0.0710
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.03
_diffrn_reflns_theta_max         27.51
_reflns_number_total             13227
_reflns_number_gt                11821
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_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 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.
Too many heavy atoms lead to the difficulty of lighter atoms determination.
So Uiso values of C13, C14, C15 were fixed at 0.100 Å².
All H atoms were included as riding atoms but in the presence of so many
neodymium, iodine and lead atoms with no great confidence should be placed
on the reported H-atom coordinates.
;

_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)+(0.0296P)²+16.0464P] 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     SHELXL
_refine_ls_extinction_coef       0.00050(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         13823
_refine_ls_number_parameters     465
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0705
_refine_ls_R_factor_gt           0.0625
_refine_ls_wR_factor_ref         0.1346
_refine_ls_wR_factor_gt          0.1295
_refine_ls_goodness_of_fit_ref   1.188
_refine_ls_restrained_S_all      1.188
_refine_ls_shift/su_max          0.004
_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
Pb1 Pb 0.37429(4) 0.92089(4) 0.05572(3) 0.04123(13) Uani 1 1 d . . .
Pb2 Pb 0.60512(4) 0.98957(4) 0.23420(3) 0.04403(13) Uani 1 1 d . . .
Pb3 Pb 0.35480(4) 0.80279(4) 0.34412(3) 0.04385(13) Uani 1 1 d . . .
Pb4 Pb 0.37886(4) 0.91766(4) 0.55033(3) 0.04380(14) Uani 1 1 d . . .
Nd1 Nd -0.04418(4) 0.47697(5) 0.17736(4) 0.03193(14) Uani 1 1 d . . .
I1 I 0.20546(7) 0.94080(9) 0.18335(6) 0.0638(3) Uani 1 1 d . . .
I2 I 0.44811(7) 1.12336(7) 0.08421(6) 0.0507(2) Uani 1 1 d . . .
I3 I 0.76970(8) 0.97169(8) 0.10026(6) 0.0617(3) Uani 1 1 d . . .
I4 I 0.53006(7) 0.78720(7) 0.20290(6) 0.0511(2) Uani 1 1 d . . .
I5 I 0.41655(7) 1.03495(6) 0.36223(5) 0.0468(2) Uani 1 1 d . . .
I6 I 0.31641(9) 0.59848(8) 0.34257(7) 0.0667(3) Uani 1 1 d . . .
I7 I 0.19334(7) 0.86145(9) 0.48128(7) 0.0637(3) Uani 1 1 d . . .
I8 I 0.50507(7) 0.72660(7) 0.49150(6) 0.0518(2) Uani 1 1 d . . .
I9 I 0.25588(8) 1.11566(8) 0.61319(7) 0.0613(3) Uani 1 1 d . . .
I10 I 0.35061(7) 0.80258(6) 0.73093(5) 0.0477(2) Uani 1 1 d . . .
O1 O 0.0951(6) 0.5040(6) 0.0896(5) 0.0382(19) Uani 1 1 d . . .
O2 O 0.0944(7) 0.5511(7) -0.0474(5) 0.051(2) Uani 1 1 d . . .
O3 O -0.0969(7) 0.6463(7) 0.1000(6) 0.055(2) Uani 1 1 d . . .
O4 O -0.2275(6) 0.5140(7) 0.1744(6) 0.052(2) Uani 1 1 d . . .
O5 O -0.0662(8) 0.3043(7) 0.2085(6) 0.059(3) Uani 1 1 d . . .
O6 O -0.1081(7) 0.4531(7) 0.3192(6) 0.052(2) Uani 1 1 d . . .
O7 O 0.1057(7) 0.3788(8) 0.2516(6) 0.065(3) Uani 1 1 d . . .
O8 O 0.0195(8) 0.5920(8) 0.2497(6) 0.062(3) Uani 1 1 d . . .
N1 N 0.3175(8) 0.7540(8) 0.0416(6) 0.045(3) Uani 1 1 d . . .
N2 N -0.0533(9) 0.7783(8) 0.0104(8) 0.055(3) Uani 1 1 d . . .
N3 N -0.3757(9) 0.5513(8) 0.1073(8) 0.054(3) Uani 1 1 d . . .
N4 N -0.2591(9) 0.4925(9) 0.3757(7) 0.053(3) Uani 1 1 d . . .
N5 N -0.0309(9) 0.1447(8) 0.2863(7) 0.050(3) Uani 1 1 d . . .
N6 N 0.2660(8) 0.3379(9) 0.2954(9) 0.057(3) Uani 1 1 d . . .
N7 N 0.0303(10) 0.6586(10) 0.3623(8) 0.061(3) Uani 1 1 d . . .
C1 C 0.2917(10) 0.7393(10) -0.0328(8) 0.046(3) Uani 1 1 d . . .
H1 H 0.3152 0.7747 -0.0807 0.056 Uiso 1 1 calc R . .
C2 C 0.2312(9) 0.6730(9) -0.0395(7) 0.038(3) Uani 1 1 d . . .
H2 H 0.2150 0.6638 -0.0916 0.045 Uiso 1 1 calc R . .
C3 C 0.1948(8) 0.6204(8) 0.0297(7) 0.033(2) Uani 1 1 d . . .
C4 C 0.2227(10) 0.6335(9) 0.1051(7) 0.047(3) Uani 1 1 d . . .
H4 H 0.2002 0.5985 0.1537 0.056 Uiso 1 1 calc R . .
C5 C 0.2851(10) 0.6997(10) 0.1078(8) 0.051(3) Uani 1 1 d . . .
H5 H 0.3055 0.7063 0.1595 0.061 Uiso 1 1 calc R . .
C6 C 0.1215(8) 0.5525(8) 0.0237(7) 0.032(2) Uani 1 1 d . . .
C7 C -0.0517(11) 0.7175(10) 0.0821(10) 0.053(3) Uani 1 1 d . . .
H7 H -0.0131 0.7282 0.1238 0.063 Uiso 1 1 calc R . .
C8 C 0.0016(12) 0.8578(12) -0.0064(11) 0.075(5) Uani 1 1 d . . .
H8A H -0.0105 0.8927 -0.0628 0.112 Uiso 1 1 calc R . .
H8B H 0.0713 0.8301 0.0020 0.112 Uiso 1 1 calc R . .
H8C H -0.0195 0.9037 0.0302 0.112 Uiso 1 1 calc R . .
C9 C -0.1141(16) 0.7661(13) -0.0567(10) 0.090(6) Uani 1 1 d . . .
H9A H -0.1075 0.8155 -0.1052 0.135 Uiso 1 1 calc R . .
H9B H -0.1825 0.7745 -0.0405 0.135 Uiso 1 1 calc R . .
H9C H -0.0924 0.7002 -0.0686 0.135 Uiso 1 1 calc R . .
C10 C -0.2843(10) 0.5594(10) 0.1176(9) 0.050(3) Uani 1 1 d . . .
H10 H -0.2595 0.6048 0.0773 0.059 Uiso 1 1 calc R . .
C11 C -0.4321(14) 0.6050(14) 0.0361(13) 0.101(8) Uani 1 1 d . . .
H11A H -0.4973 0.5891 0.0392 0.152 Uiso 1 1 calc R . .
H11B H -0.3996 0.5865 -0.0125 0.152 Uiso 1 1 calc R . .
H11C H -0.4378 0.6757 0.0332 0.152 Uiso 1 1 calc R . .
C12 C -0.4217(14) 0.4853(15) 0.1654(15) 0.106(8) Uani 1 1 d . . .
H12A H -0.4884 0.4888 0.1472 0.159 Uiso 1 1 calc R . .
H12B H -0.4231 0.5045 0.2184 0.159 Uiso 1 1 calc R . .
H12C H -0.3847 0.4180 0.1700 0.159 Uiso 1 1 calc R . .
C13 C -0.0697(16) 0.2201(17) 0.2352(14) 0.100 Uiso 1 1 d . . .
H13 H -0.1207 0.2038 0.2077 0.120 Uiso 1 1 calc R . .
C14 C -0.0511(15) 0.0538(16) 0.3023(14) 0.100 Uiso 1 1 d . . .
H14A H -0.0083 0.0126 0.3464 0.150 Uiso 1 1 calc R . .
H14B H -0.0404 0.0250 0.2537 0.150 Uiso 1 1 calc R . .
H14C H -0.1192 0.0577 0.3187 0.150 Uiso 1 1 calc R . .
C15 C 0.0361(15) 0.1609(16) 0.3419(13) 0.100 Uiso 1 1 d . . .
H15A H 0.0628 0.0987 0.3784 0.150 Uiso 1 1 calc R . .
H15B H 0.0024 0.2083 0.3737 0.150 Uiso 1 1 calc R . .
H15C H 0.0892 0.1869 0.3119 0.150 Uiso 1 1 calc R . .
C16 C -0.1895(10) 0.4327(11) 0.3462(8) 0.051(3) Uani 1 1 d . . .
H16 H -0.2005 0.3690 0.3447 0.061 Uiso 1 1 calc R . .
C17 C -0.3515(12) 0.4655(16) 0.4040(11) 0.092(7) Uani 1 1 d . . .
H17A H -0.3927 0.5205 0.4235 0.137 Uiso 1 1 calc R . .
H17B H -0.3388 0.4079 0.4483 0.137 Uiso 1 1 calc R . .
H17C H -0.3848 0.4498 0.3592 0.137 Uiso 1 1 calc R . .
C18 C -0.2491(15) 0.5940(14) 0.3749(13) 0.093(6) Uani 1 1 d . . .
H18A H -0.3067 0.6285 0.3992 0.139 Uiso 1 1 calc R . .
H18B H -0.2431 0.6279 0.3188 0.139 Uiso 1 1 calc R . .
H18C H -0.1908 0.5935 0.4061 0.139 Uiso 1 1 calc R . .
C19 C 0.1985(10) 0.3692(11) 0.2372(10) 0.063(4) Uani 1 1 d . . .
H19 H 0.2187 0.3853 0.1827 0.076 Uiso 1 1 calc R . .
C20 C 0.2418(14) 0.3129(15) 0.3821(10) 0.088(6) Uani 1 1 d . . .
H20A H 0.3020 0.2910 0.4147 0.132 Uiso 1 1 calc R . .
H20B H 0.2046 0.2600 0.3902 0.132 Uiso 1 1 calc R . .
H20C H 0.2026 0.3710 0.3989 0.132 Uiso 1 1 calc R . .
C21 C 0.3706(10) 0.3299(13) 0.2737(12) 0.074(5) Uani 1 1 d . . .
H21A H 0.4111 0.3054 0.3230 0.110 Uiso 1 1 calc R . .
H21B H 0.3823 0.3947 0.2476 0.110 Uiso 1 1 calc R . .
H21C H 0.3873 0.2842 0.2363 0.110 Uiso 1 1 calc R . .
C22 C 0.0312(12) 0.5849(12) 0.3254(9) 0.064(5) Uani 1 1 d . . .
H22 H 0.0414 0.5208 0.3581 0.077 Uiso 1 1 calc R . .
C23 C 0.0481(15) 0.6423(16) 0.4518(13) 0.097(6) Uiso 1 1 d . . .
H23A H 0.0450 0.7057 0.4679 0.145 Uiso 1 1 calc R . .
H23B H 0.1127 0.6010 0.4655 0.145 Uiso 1 1 calc R . .
H23C H -0.0017 0.6094 0.4807 0.145 Uiso 1 1 calc R . .
C24 C 0.0197(18) 0.7600(15) 0.3159(14) 0.108(8) Uani 1 1 d . . .
H24A H 0.0209 0.8048 0.3533 0.162 Uiso 1 1 calc R . .
H24B H -0.0423 0.7786 0.2857 0.162 Uiso 1 1 calc R . .
H24C H 0.0736 0.7641 0.2778 0.162 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pb1 N1 2.637(10) . ?
Pb1 I1 3.0956(11) . ?
Pb1 I3 3.2096(12) 2_675 ?
Pb1 I4 3.2857(11) . ?
Pb1 I2 3.2864(10) . ?
Pb1 I2 3.3612(11) 2_675 ?
Pb2 I3 3.1246(11) . ?
Pb2 I9 3.1266(12) 2_676 ?
Pb2 I10 3.2202(11) 2_676 ?
Pb2 I4 3.3084(11) . ?
Pb2 I2 3.3255(11) . ?
Pb2 I5 3.3359(10) . ?
Pb2 Pb4 4.0310(8) 2_676 ?
Pb3 I6 2.9874(12) . ?
Pb3 I8 3.1043(11) . ?
Pb3 I7 3.2280(11) . ?
Pb3 I4 3.3078(11) . ?
Pb3 I1 3.4047(12) . ?
Pb3 I5 3.5558(11) . ?
Pb3 Pb4 4.0719(8) . ?
Pb4 I7 3.1085(11) . ?
Pb4 I10 3.1406(10) . ?
Pb4 I8 3.1705(11) . ?
Pb4 I9 3.2618(12) . ?
Pb4 I5 3.2834(10) . ?
Pb4 I5 3.4198(11) 2_676 ?
Pb4 Pb2 4.0310(8) 2_676 ?
Nd1 O2 2.391(8) 2_565 ?
Nd1 O1 2.411(7) . ?
Nd1 O3 2.418(9) . ?
Nd1 O5 2.425(9) . ?
Nd1 O7 2.435(9) . ?
Nd1 O6 2.458(9) . ?
Nd1 O4 2.464(8) . ?
Nd1 O8 2.466(9) . ?
I2 Pb1 3.3612(11) 2_675 ?
I3 Pb1 3.2096(12) 2_675 ?
I5 Pb4 3.4198(11) 2_676 ?
I9 Pb2 3.1266(12) 2_676 ?
I10 Pb2 3.2202(11) 2_676 ?
O1 C6 1.246(13) . ?
O2 C6 1.242(13) . ?
O2 Nd1 2.391(8) 2_565 ?
O3 C7 1.252(15) . ?
O4 C10 1.220(15) . ?
O5 C13 1.17(2) . ?
O6 C16 1.255(15) . ?
O7 C19 1.274(16) . ?
O8 C22 1.243(15) . ?
N1 C5 1.319(15) . ?
N1 C1 1.348(15) . ?
N2 C7 1.307(17) . ?
N2 C8 1.434(18) . ?
N2 C9 1.46(2) . ?
N3 C10 1.298(17) . ?
N3 C11 1.415(19) . ?
N3 C12 1.42(2) . ?
N4 C16 1.286(16) . ?
N4 C17 1.433(18) . ?
N4 C18 1.44(2) . ?
N5 C13 1.24(2) . ?
N5 C14 1.32(2) . ?
N5 C15 1.39(2) . ?
N6 C19 1.299(17) . ?
N6 C20 1.45(2) . ?
N6 C21 1.458(17) . ?
N7 C22 1.286(17) . ?
N7 C24 1.44(2) . ?
N7 C23 1.47(2) . ?
C1 C2 1.376(16) . ?
C1 H1 0.9300 . ?
C2 C3 1.367(15) . ?
C2 H2 0.9300 . ?
C3 C4 1.365(16) . ?
C3 C6 1.525(15) . ?
C4 C5 1.381(15) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C7 H7 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10 0.9300 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13 0.9300 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Pb1 I1 85.1(2) . . ?
N1 Pb1 I3 86.4(2) . 2_675 ?
I1 Pb1 I3 93.98(3) . 2_675 ?
N1 Pb1 I4 88.1(2) . . ?
I1 Pb1 I4 90.31(3) . . ?
I3 Pb1 I4 172.72(3) 2_675 . ?
N1 Pb1 I2 176.8(2) . . ?
I1 Pb1 I2 93.43(3) . . ?
I3 Pb1 I2 96.54(3) 2_675 . ?
I4 Pb1 I2 89.07(3) . . ?
N1 Pb1 I2 89.1(2) . 2_675 ?
I1 Pb1 I2 174.15(3) . 2_675 ?
I3 Pb1 I2 86.00(3) 2_675 2_675 ?
I4 Pb1 I2 89.13(3) . 2_675 ?
I2 Pb1 I2 92.39(3) . 2_675 ?
I3 Pb2 I9 96.36(3) . 2_676 ?
I3 Pb2 I10 93.57(3) . 2_676 ?
I9 Pb2 I10 86.34(3) 2_676 2_676 ?
I3 Pb2 I4 92.37(3) . . ?
I9 Pb2 I4 97.02(3) 2_676 . ?
I10 Pb2 I4 172.81(3) 2_676 . ?
I3 Pb2 I2 87.99(3) . . ?
I9 Pb2 I2 173.18(3) 2_676 . ?
I10 Pb2 I2 88.15(3) 2_676 . ?
I4 Pb2 I2 88.02(3) . . ?
I3 Pb2 I5 173.00(3) . . ?
I9 Pb2 I5 89.54(3) 2_676 . ?
I10 Pb2 I5 83.01(2) 2_676 . ?
I4 Pb2 I5 90.65(3) . . ?
I2 Pb2 I5 85.80(3) . . ?
I3 Pb2 Pb4 127.26(3) . 2_676 ?
I9 Pb2 Pb4 52.38(2) 2_676 2_676 ?
I10 Pb2 Pb4 49.804(18) 2_676 2_676 ?
I4 Pb2 Pb4 128.16(2) . 2_676 ?
I2 Pb2 Pb4 120.81(2) . 2_676 ?
I5 Pb2 Pb4 54.330(19) . 2_676 ?
I6 Pb3 I8 93.64(3) . . ?
I6 Pb3 I7 97.90(3) . . ?
I8 Pb3 I7 85.65(3) . . ?
I6 Pb3 I4 93.47(3) . . ?
I8 Pb3 I4 93.64(3) . . ?
I7 Pb3 I4 168.63(3) . . ?
I6 Pb3 I1 100.28(3) . . ?
I8 Pb3 I1 166.05(3) . . ?
I7 Pb3 I1 93.17(3) . . ?
I4 Pb3 I1 84.79(3) . . ?
I6 Pb3 I5 174.48(3) . . ?
I8 Pb3 I5 80.84(3) . . ?
I7 Pb3 I5 81.76(3) . . ?
I4 Pb3 I5 86.92(2) . . ?
I1 Pb3 I5 85.24(3) . . ?
I6 Pb3 Pb4 125.55(3) . . ?
I8 Pb3 Pb4 50.25(2) . . ?
I7 Pb3 Pb4 48.74(2) . . ?
I4 Pb3 Pb4 123.27(2) . . ?
I1 Pb3 Pb4 119.84(3) . . ?
I5 Pb3 Pb4 50.439(17) . . ?
I7 Pb4 I10 93.33(3) . . ?
I7 Pb4 I8 86.57(3) . . ?
I10 Pb4 I8 94.48(3) . . ?
I7 Pb4 I9 95.36(3) . . ?
I10 Pb4 I9 85.40(3) . . ?
I8 Pb4 I9 178.08(3) . . ?
I7 Pb4 I5 88.12(3) . . ?
I10 Pb4 I5 178.05(3) . . ?
I8 Pb4 I5 84.30(3) . . ?
I9 Pb4 I5 95.76(3) . . ?
I7 Pb4 I5 175.88(3) . 2_676 ?
I10 Pb4 I5 82.84(3) . 2_676 ?
I8 Pb4 I5 92.19(3) . 2_676 ?
I9 Pb4 I5 85.89(3) . 2_676 ?
I5 Pb4 I5 95.67(3) . 2_676 ?
I7 Pb4 Pb2 125.94(2) . 2_676 ?
I10 Pb4 Pb2 51.56(2) . 2_676 ?
I8 Pb4 Pb2 129.23(2) . 2_676 ?
I9 Pb4 Pb2 49.40(2) . 2_676 ?
I5 Pb4 Pb2 128.32(2) . 2_676 ?
I5 Pb4 Pb2 52.415(18) 2_676 2_676 ?
I7 Pb4 Pb3 51.32(2) . . ?
I10 Pb4 Pb3 123.54(2) . . ?
I8 Pb4 Pb3 48.83(2) . . ?
I9 Pb4 Pb3 132.66(3) . . ?
I5 Pb4 Pb3 56.61(2) . . ?
I5 Pb4 Pb3 129.97(2) 2_676 . ?
Pb2 Pb4 Pb3 175.064(17) 2_676 . ?
O2 Nd1 O1 76.9(3) 2_565 . ?
O2 Nd1 O3 77.9(3) 2_565 . ?
O1 Nd1 O3 76.3(3) . . ?
O2 Nd1 O5 76.3(3) 2_565 . ?
O1 Nd1 O5 114.1(3) . . ?
O3 Nd1 O5 148.7(3) . . ?
O2 Nd1 O7 122.5(4) 2_565 . ?
O1 Nd1 O7 72.7(3) . . ?
O3 Nd1 O7 136.4(3) . . ?
O5 Nd1 O7 73.6(4) . . ?
O2 Nd1 O6 135.4(3) 2_565 . ?
O1 Nd1 O6 146.7(3) . . ?
O3 Nd1 O6 113.1(3) . . ?
O5 Nd1 O6 75.1(3) . . ?
O7 Nd1 O6 80.4(3) . . ?
O2 Nd1 O4 73.3(3) 2_565 . ?
O1 Nd1 O4 140.6(3) . . ?
O3 Nd1 O4 72.7(3) . . ?
O5 Nd1 O4 83.2(3) . . ?
O7 Nd1 O4 146.1(3) . . ?
O6 Nd1 O4 69.9(3) . . ?
O2 Nd1 O8 146.1(3) 2_565 . ?
O1 Nd1 O8 81.5(3) . . ?
O3 Nd1 O8 71.7(3) . . ?
O5 Nd1 O8 137.1(3) . . ?
O7 Nd1 O8 74.0(4) . . ?
O6 Nd1 O8 72.4(3) . . ?
O4 Nd1 O8 110.4(4) . . ?
Pb1 I1 Pb3 93.24(3) . . ?
Pb1 I2 Pb2 91.29(3) . . ?
Pb1 I2 Pb1 87.61(3) . 2_675 ?
Pb2 I2 Pb1 89.51(3) . 2_675 ?
Pb2 I3 Pb1 96.01(3) . 2_675 ?
Pb1 I4 Pb3 91.66(3) . . ?
Pb1 I4 Pb2 91.61(3) . . ?
Pb3 I4 Pb2 93.30(3) . . ?
Pb4 I5 Pb2 130.38(3) . . ?
Pb4 I5 Pb4 84.33(3) . 2_676 ?
Pb2 I5 Pb4 73.25(2) . 2_676 ?
Pb4 I5 Pb3 72.96(2) . . ?
Pb2 I5 Pb3 88.49(2) . . ?
Pb4 I5 Pb3 130.11(3) 2_676 . ?
Pb4 I7 Pb3 79.95(3) . . ?
Pb3 I8 Pb4 80.91(3) . . ?
Pb2 I9 Pb4 78.22(3) 2_676 . ?
Pb4 I10 Pb2 78.64(2) . 2_676 ?
C6 O1 Nd1 144.9(8) . . ?
C6 O2 Nd1 171.8(9) . 2_565 ?
C7 O3 Nd1 131.2(9) . . ?
C10 O4 Nd1 129.1(9) . . ?
C13 O5 Nd1 169.5(15) . . ?
C16 O6 Nd1 130.4(9) . . ?
C19 O7 Nd1 134.3(9) . . ?
C22 O8 Nd1 128.4(9) . . ?
C5 N1 C1 117.2(11) . . ?
C5 N1 Pb1 118.8(8) . . ?
C1 N1 Pb1 120.8(8) . . ?
C7 N2 C8 123.5(14) . . ?
C7 N2 C9 119.0(13) . . ?
C8 N2 C9 117.4(13) . . ?
C10 N3 C11 121.5(14) . . ?
C10 N3 C12 121.2(14) . . ?
C11 N3 C12 117.2(14) . . ?
C16 N4 C17 122.9(14) . . ?
C16 N4 C18 119.8(14) . . ?
C17 N4 C18 117.2(14) . . ?
C13 N5 C14 130.0(18) . . ?
C13 N5 C15 115.3(17) . . ?
C14 N5 C15 114.3(16) . . ?
C19 N6 C20 122.7(13) . . ?
C19 N6 C21 119.3(15) . . ?
C20 N6 C21 118.0(13) . . ?
C22 N7 C24 120.9(15) . . ?
C22 N7 C23 121.5(15) . . ?
C24 N7 C23 117.4(15) . . ?
N1 C1 C2 121.4(11) . . ?
N1 C1 H1 119.3 . . ?
C2 C1 H1 119.3 . . ?
C3 C2 C1 120.6(11) . . ?
C3 C2 H2 119.7 . . ?
C1 C2 H2 119.7 . . ?
C4 C3 C2 118.0(11) . . ?
C4 C3 C6 120.4(10) . . ?
C2 C3 C6 121.5(10) . . ?
C3 C4 C5 118.7(11) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 H4 120.7 . . ?
N1 C5 C4 124.0(12) . . ?
N1 C5 H5 118.0 . . ?
C4 C5 H5 118.0 . . ?
O2 C6 O1 126.5(11) . . ?
O2 C6 C3 116.0(10) . . ?
O1 C6 C3 117.5(10) . . ?
O3 C7 N2 126.4(15) . . ?
O3 C7 H7 116.8 . . ?
N2 C7 H7 116.8 . . ?
N2 C8 H8A 109.5 . . ?
N2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C9 H9A 109.5 . . ?
N2 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N2 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O4 C10 N3 127.3(14) . . ?
O4 C10 H10 116.3 . . ?
N3 C10 H10 116.3 . . ?
N3 C11 H11A 109.5 . . ?
N3 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N3 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N3 C12 H12A 109.5 . . ?
N3 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N3 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O5 C13 N5 144(2) . . ?
O5 C13 H13 108.2 . . ?
N5 C13 H13 108.2 . . ?
N5 C14 H14A 109.5 . . ?
N5 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N5 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N5 C15 H15A 109.5 . . ?
N5 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N5 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O6 C16 N4 125.5(14) . . ?
O6 C16 H16 117.2 . . ?
N4 C16 H16 117.2 . . ?
N4 C17 H17A 109.5 . . ?
N4 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N4 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N4 C18 H18A 109.5 . . ?
N4 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N4 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O7 C19 N6 122.7(15) . . ?
O7 C19 H19 118.7 . . ?
N6 C19 H19 118.7 . . ?
N6 C20 H20A 109.5 . . ?
N6 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N6 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N6 C21 H21A 109.5 . . ?
N6 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N6 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O8 C22 N7 125.6(16) . . ?
O8 C22 H22 117.2 . . ?
N7 C22 H22 117.2 . . ?
N7 C23 H23A 109.5 . . ?
N7 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N7 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N7 C24 H24A 109.5 . . ?
N7 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N7 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.957
_diffrn_reflns_theta_full        27.51
_diffrn_measured_fraction_theta_full 0.957
_refine_diff_density_max         1.690
_refine_diff_density_min         -1.583
_refine_diff_density_rms         0.251


