# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry
# This journal is © The Royal Society of Chemistry 2011


data_global

_journal_name_full               J.Mater.Chem.
_journal_coden_cambridge         1145

_publ_contact_author             G.K.Fukin

_publ_contact_author_email       gera@iomc.ras.ru
_publ_contact_author_name        G.K.Fukin
loop_
_publ_author_name
M.Katkova
S.Ketkov
M.Bochkarev

data_proonm
_database_code_depnum_ccdc_archive 'CCDC 831861'
#TrackingRef 'total.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C78 H48 N6 O12 Pr2'
_chemical_formula_weight         1543.04

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'
Pr Pr -0.2180 2.8214 '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                   10.9144(9)
_cell_length_b                   12.0768(10)
_cell_length_c                   12.3039(10)
_cell_angle_alpha                87.544(2)
_cell_angle_beta                 76.692(2)
_cell_angle_gamma                78.457(2)
_cell_volume                     1546.3(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    114(2)
_cell_measurement_reflns_used    900
_cell_measurement_theta_min      2
_cell_measurement_theta_max      30

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.657
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             772
_exptl_absorpt_coefficient_mu    1.632
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6150
_exptl_absorpt_correction_T_max  0.8943
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1998)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      114(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9228
_diffrn_reflns_av_R_equivalents  0.0206
_diffrn_reflns_av_sigmaI/netI    0.0408
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.28
_diffrn_reflns_theta_max         26.00
_reflns_number_total             5983
_reflns_number_gt                5213
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0378P)^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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5983
_refine_ls_number_parameters     442
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0302
_refine_ls_wR_factor_ref         0.0697
_refine_ls_wR_factor_gt          0.0676
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_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
Pr1 Pr 0.160155(13) 0.039847(11) 0.404801(11) 0.02569(4) Uani 1 1 d . . .
O1 O 0.21544(16) 0.20809(14) 0.42336(14) 0.0329(4) Uani 1 1 d . . .
O2 O 0.41500(16) 0.05909(14) 0.66629(14) 0.0310(4) Uani 1 1 d . . .
O3 O 0.27620(17) -0.13145(15) 0.34054(15) 0.0362(5) Uani 1 1 d . . .
O4 O 0.34118(17) -0.01208(15) 0.01031(14) 0.0347(4) Uani 1 1 d . . .
O5 O -0.01641(16) -0.05707(14) 0.41364(13) 0.0297(4) Uani 1 1 d . . .
O6 O -0.10913(16) 0.17015(15) 0.16320(14) 0.0331(4) Uani 1 1 d . . .
N1 N 0.31501(19) 0.01722(17) 0.53802(17) 0.0270(5) Uani 1 1 d . . .
N2 N 0.26140(19) 0.04674(18) 0.18833(17) 0.0288(5) Uani 1 1 d . . .
N3 N -0.02350(18) 0.15597(17) 0.31382(17) 0.0276(5) Uani 1 1 d . . .
C1 C 0.2734(2) 0.2668(2) 0.4767(2) 0.0292(6) Uani 1 1 d . . .
C2 C 0.2683(3) 0.3828(2) 0.4564(2) 0.0347(6) Uani 1 1 d . . .
H2A H 0.2228 0.4189 0.4033 0.042 Uiso 1 1 calc R . .
C3 C 0.3273(3) 0.4449(2) 0.5112(2) 0.0388(7) Uani 1 1 d . . .
H3A H 0.3223 0.5230 0.4949 0.047 Uiso 1 1 calc R . .
C4 C 0.3940(3) 0.3963(2) 0.5898(2) 0.0351(6) Uani 1 1 d . . .
H4A H 0.4342 0.4404 0.6278 0.042 Uiso 1 1 calc R . .
C5 C 0.4009(2) 0.2825(2) 0.6120(2) 0.0321(6) Uani 1 1 d . . .
H5A H 0.4468 0.2481 0.6656 0.039 Uiso 1 1 calc R . .
C6 C 0.3413(2) 0.2164(2) 0.5569(2) 0.0274(6) Uani 1 1 d . . .
C7 C 0.3535(2) 0.0966(2) 0.58259(19) 0.0253(5) Uani 1 1 d . . .
C8 C 0.4136(2) -0.0549(2) 0.6749(2) 0.0288(6) Uani 1 1 d . . .
C9 C 0.3532(2) -0.0827(2) 0.5965(2) 0.0265(6) Uani 1 1 d . . .
C10 C 0.3388(2) -0.1918(2) 0.5863(2) 0.0303(6) Uani 1 1 d . . .
H10A H 0.2971 -0.2120 0.5325 0.036 Uiso 1 1 calc R . .
C11 C 0.3874(2) -0.2711(2) 0.6577(2) 0.0335(6) Uani 1 1 d . . .
H11A H 0.3792 -0.3475 0.6526 0.040 Uiso 1 1 calc R . .
C12 C 0.4484(2) -0.2413(2) 0.7373(2) 0.0341(6) Uani 1 1 d . . .
H12A H 0.4803 -0.2978 0.7856 0.041 Uiso 1 1 calc R . .
C13 C 0.4635(2) -0.1308(2) 0.7473(2) 0.0341(6) Uani 1 1 d . . .
H13A H 0.5053 -0.1093 0.8005 0.041 Uiso 1 1 calc R . .
C14 C 0.3024(2) -0.1999(2) 0.2543(2) 0.0321(6) Uani 1 1 d . . .
C15 C 0.3235(3) -0.3175(2) 0.2704(2) 0.0396(7) Uani 1 1 d . . .
H15A H 0.3197 -0.3463 0.3439 0.047 Uiso 1 1 calc R . .
C16 C 0.3495(3) -0.3920(2) 0.1827(3) 0.0439(7) Uani 1 1 d . . .
H16A H 0.3639 -0.4710 0.1963 0.053 Uiso 1 1 calc R . .
C17 C 0.3548(3) -0.3518(2) 0.0738(3) 0.0449(8) Uani 1 1 d . . .
H17A H 0.3703 -0.4028 0.0132 0.054 Uiso 1 1 calc R . .
C18 C 0.3371(3) -0.2369(2) 0.0562(2) 0.0365(7) Uani 1 1 d . . .
H18A H 0.3422 -0.2092 -0.0178 0.044 Uiso 1 1 calc R . .
C19 C 0.3119(2) -0.1602(2) 0.1437(2) 0.0317(6) Uani 1 1 d . . .
C20 C 0.3012(2) -0.0402(2) 0.1208(2) 0.0266(6) Uani 1 1 d . . .
C21 C 0.3259(2) 0.1043(2) 0.0101(2) 0.0316(6) Uani 1 1 d . . .
C22 C 0.2764(2) 0.1409(2) 0.1197(2) 0.0287(6) Uani 1 1 d . . .
C23 C 0.2541(2) 0.2564(2) 0.1443(2) 0.0334(6) Uani 1 1 d . . .
H23A H 0.2215 0.2842 0.2185 0.040 Uiso 1 1 calc R . .
C24 C 0.2820(3) 0.3281(2) 0.0549(2) 0.0376(7) Uani 1 1 d . . .
H24A H 0.2668 0.4071 0.0681 0.045 Uiso 1 1 calc R . .
C25 C 0.3316(3) 0.2876(2) -0.0535(2) 0.0393(7) Uani 1 1 d . . .
H25A H 0.3500 0.3398 -0.1121 0.047 Uiso 1 1 calc R . .
C26 C 0.3549(3) 0.1746(2) -0.0786(2) 0.0375(7) Uani 1 1 d . . .
H26A H 0.3889 0.1469 -0.1527 0.045 Uiso 1 1 calc R . .
C27 C -0.0270(2) -0.0942(2) 0.3158(2) 0.0277(6) Uani 1 1 d . . .
C28 C -0.0103(3) -0.2103(2) 0.2954(2) 0.0349(6) Uani 1 1 d . . .
H28A H 0.0074 -0.2629 0.3521 0.042 Uiso 1 1 calc R . .
C29 C -0.0194(3) -0.2495(2) 0.1940(2) 0.0392(7) Uani 1 1 d . . .
H29A H -0.0035 -0.3285 0.1805 0.047 Uiso 1 1 calc R . .
C30 C -0.0515(3) -0.1738(2) 0.1117(2) 0.0376(7) Uani 1 1 d . . .
H30A H -0.0613 -0.2011 0.0436 0.045 Uiso 1 1 calc R . .
C31 C -0.0689(2) -0.0605(2) 0.1293(2) 0.0358(7) Uani 1 1 d . . .
H31A H -0.0920 -0.0092 0.0734 0.043 Uiso 1 1 calc R . .
C32 C -0.0531(2) -0.0181(2) 0.2299(2) 0.0266(6) Uani 1 1 d . . .
C33 C -0.0612(2) 0.1019(2) 0.2414(2) 0.0295(6) Uani 1 1 d . . .
C34 C -0.1015(2) 0.2772(2) 0.1908(2) 0.0332(6) Uani 1 1 d . . .
C35 C -0.0504(2) 0.2701(2) 0.2839(2) 0.0294(6) Uani 1 1 d . . .
C36 C -0.0364(2) 0.3672(2) 0.3330(2) 0.0364(7) Uani 1 1 d . . .
H36A H -0.0045 0.3638 0.3989 0.044 Uiso 1 1 calc R . .
C37 C -0.0707(3) 0.4680(2) 0.2815(3) 0.0430(7) Uani 1 1 d . . .
H37A H -0.0617 0.5359 0.3123 0.052 Uiso 1 1 calc R . .
C38 C -0.1186(3) 0.4733(2) 0.1849(3) 0.0465(8) Uani 1 1 d . . .
H38A H -0.1406 0.5447 0.1515 0.056 Uiso 1 1 calc R . .
C39 C -0.1349(3) 0.3777(3) 0.1366(3) 0.0442(7) Uani 1 1 d . . .
H39A H -0.1668 0.3807 0.0707 0.053 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
Pr1 0.03064(7) 0.03023(7) 0.02003(7) 0.00242(5) -0.00768(5) -0.01316(5)
O1 0.0411(9) 0.0341(9) 0.0298(9) 0.0048(7) -0.0134(8) -0.0166(8)
O2 0.0363(9) 0.0331(9) 0.0281(9) 0.0023(7) -0.0134(7) -0.0102(8)
O3 0.0495(10) 0.0340(9) 0.0280(9) 0.0002(8) -0.0127(8) -0.0101(8)
O4 0.0450(10) 0.0369(9) 0.0234(9) 0.0008(7) -0.0058(8) -0.0136(8)
O5 0.0373(9) 0.0400(9) 0.0175(8) 0.0015(7) -0.0061(7) -0.0208(8)
O6 0.0362(9) 0.0406(10) 0.0275(9) 0.0062(8) -0.0138(7) -0.0127(8)
N1 0.0285(10) 0.0300(10) 0.0246(10) 0.0026(8) -0.0055(8) -0.0120(8)
N2 0.0289(10) 0.0340(11) 0.0263(11) 0.0027(9) -0.0071(8) -0.0122(9)
N3 0.0290(10) 0.0289(10) 0.0271(11) 0.0005(8) -0.0084(8) -0.0080(9)
C1 0.0292(12) 0.0322(13) 0.0269(13) -0.0002(10) -0.0025(10) -0.0124(10)
C2 0.0372(14) 0.0343(14) 0.0325(14) 0.0035(11) -0.0061(11) -0.0094(11)
C3 0.0436(15) 0.0253(13) 0.0458(17) 0.0002(12) -0.0039(13) -0.0103(12)
C4 0.0404(13) 0.0332(13) 0.0367(15) -0.0041(11) -0.0084(12) -0.0186(11)
C5 0.0307(12) 0.0400(14) 0.0270(13) -0.0005(11) -0.0061(10) -0.0102(11)
C6 0.0294(12) 0.0246(12) 0.0260(13) -0.0012(10) 0.0008(10) -0.0076(10)
C7 0.0224(11) 0.0350(13) 0.0183(11) -0.0014(10) -0.0018(9) -0.0081(10)
C8 0.0263(12) 0.0311(13) 0.0286(13) -0.0012(10) -0.0031(10) -0.0082(10)
C9 0.0247(11) 0.0315(12) 0.0215(12) 0.0029(10) -0.0018(10) -0.0058(10)
C10 0.0282(12) 0.0364(13) 0.0279(13) -0.0020(10) -0.0047(10) -0.0121(11)
C11 0.0345(13) 0.0286(13) 0.0344(14) -0.0047(11) 0.0006(11) -0.0082(11)
C12 0.0323(13) 0.0363(14) 0.0312(14) 0.0064(11) -0.0044(11) -0.0056(11)
C13 0.0347(13) 0.0391(14) 0.0282(14) 0.0017(11) -0.0069(11) -0.0069(11)
C14 0.0305(12) 0.0343(13) 0.0347(14) -0.0007(11) -0.0130(11) -0.0072(11)
C15 0.0492(15) 0.0417(15) 0.0335(15) 0.0060(12) -0.0183(12) -0.0133(13)
C16 0.0472(15) 0.0296(14) 0.0611(19) 0.0020(13) -0.0233(14) -0.0097(12)
C17 0.0507(16) 0.0428(15) 0.0453(17) -0.0141(13) -0.0139(14) -0.0124(14)
C18 0.0430(14) 0.0397(14) 0.0308(14) 0.0013(11) -0.0103(12) -0.0151(12)
C19 0.0258(12) 0.0369(14) 0.0344(14) -0.0013(11) -0.0081(10) -0.0091(11)
C20 0.0276(11) 0.0340(13) 0.0205(12) 0.0035(10) -0.0077(9) -0.0097(10)
C21 0.0334(13) 0.0316(13) 0.0326(14) 0.0013(11) -0.0102(11) -0.0104(11)
C22 0.0258(11) 0.0408(14) 0.0220(12) 0.0077(10) -0.0076(10) -0.0117(10)
C23 0.0346(13) 0.0340(13) 0.0335(14) -0.0004(11) -0.0095(11) -0.0088(11)
C24 0.0391(14) 0.0343(14) 0.0441(16) 0.0069(12) -0.0133(12) -0.0152(12)
C25 0.0406(14) 0.0471(16) 0.0350(15) 0.0125(12) -0.0120(12) -0.0186(13)
C26 0.0417(14) 0.0518(16) 0.0228(13) 0.0051(11) -0.0080(11) -0.0182(13)
C27 0.0251(11) 0.0415(14) 0.0194(12) 0.0006(10) -0.0021(9) -0.0168(10)
C28 0.0451(14) 0.0380(14) 0.0283(13) 0.0036(11) -0.0118(11) -0.0206(12)
C29 0.0486(15) 0.0405(14) 0.0338(15) -0.0057(12) -0.0058(12) -0.0242(12)
C30 0.0429(14) 0.0501(16) 0.0260(13) -0.0075(12) -0.0098(11) -0.0201(13)
C31 0.0338(13) 0.0537(16) 0.0243(13) 0.0022(11) -0.0091(11) -0.0165(12)
C32 0.0240(11) 0.0340(13) 0.0228(12) -0.0031(10) -0.0036(9) -0.0093(10)
C33 0.0249(12) 0.0404(14) 0.0229(12) 0.0018(11) -0.0049(10) -0.0066(11)
C34 0.0315(13) 0.0378(14) 0.0316(14) 0.0032(11) -0.0072(11) -0.0102(11)
C35 0.0238(11) 0.0336(13) 0.0313(14) 0.0057(11) -0.0065(10) -0.0078(10)
C36 0.0354(13) 0.0399(15) 0.0358(15) -0.0011(12) -0.0099(11) -0.0095(12)
C37 0.0434(15) 0.0376(15) 0.0492(18) 0.0019(13) -0.0093(13) -0.0121(13)
C38 0.0482(16) 0.0375(15) 0.0575(19) 0.0162(13) -0.0201(14) -0.0108(13)
C39 0.0448(15) 0.0490(17) 0.0451(17) 0.0131(13) -0.0201(13) -0.0149(13)

_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
Pr1 O1 2.2668(17) . ?
Pr1 O3 2.2670(17) . ?
Pr1 O5 2.4064(16) 2_556 ?
Pr1 O5 2.4271(17) . ?
Pr1 N1 2.583(2) . ?
Pr1 N2 2.643(2) . ?
Pr1 N3 2.648(2) . ?
Pr1 Pr1 4.0024(4) 2_556 ?
O1 C1 1.321(3) . ?
O2 C7 1.369(3) . ?
O2 C8 1.379(3) . ?
O3 C14 1.317(3) . ?
O4 C20 1.379(3) . ?
O4 C21 1.382(3) . ?
O5 C27 1.339(3) . ?
O5 Pr1 2.4065(16) 2_556 ?
O6 C33 1.368(3) . ?
O6 C34 1.374(3) . ?
N1 C7 1.307(3) . ?
N1 C9 1.417(3) . ?
N2 C20 1.307(3) . ?
N2 C22 1.400(3) . ?
N3 C33 1.310(3) . ?
N3 C35 1.402(3) . ?
C1 C2 1.404(4) . ?
C1 C6 1.414(4) . ?
C2 C3 1.366(4) . ?
C3 C4 1.385(4) . ?
C4 C5 1.380(4) . ?
C5 C6 1.406(4) . ?
C6 C7 1.454(3) . ?
C8 C13 1.373(4) . ?
C8 C9 1.373(4) . ?
C9 C10 1.373(4) . ?
C10 C11 1.382(4) . ?
C11 C12 1.400(4) . ?
C12 C13 1.391(4) . ?
C14 C15 1.405(4) . ?
C14 C19 1.411(4) . ?
C15 C16 1.376(4) . ?
C16 C17 1.397(4) . ?
C17 C18 1.377(4) . ?
C18 C19 1.393(4) . ?
C19 C20 1.451(4) . ?
C21 C26 1.372(4) . ?
C21 C22 1.388(3) . ?
C22 C23 1.401(4) . ?
C23 C24 1.386(4) . ?
C24 C25 1.388(4) . ?
C25 C26 1.372(4) . ?
C27 C28 1.404(4) . ?
C27 C32 1.412(4) . ?
C28 C29 1.384(4) . ?
C29 C30 1.393(4) . ?
C30 C31 1.363(4) . ?
C31 C32 1.418(4) . ?
C32 C33 1.445(4) . ?
C34 C35 1.377(4) . ?
C34 C39 1.384(4) . ?
C35 C36 1.392(4) . ?
C36 C37 1.373(4) . ?
C37 C38 1.399(4) . ?
C38 C39 1.381(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Pr1 O3 132.72(6) . . ?
O1 Pr1 O5 92.13(6) . 2_556 ?
O3 Pr1 O5 120.27(6) . 2_556 ?
O1 Pr1 O5 145.41(6) . . ?
O3 Pr1 O5 81.56(6) . . ?
O5 Pr1 O5 68.20(6) 2_556 . ?
O1 Pr1 N1 70.55(6) . . ?
O3 Pr1 N1 83.38(6) . . ?
O5 Pr1 N1 77.22(6) 2_556 . ?
O5 Pr1 N1 127.52(6) . . ?
O1 Pr1 N2 88.62(6) . . ?
O3 Pr1 N2 68.95(6) . . ?
O5 Pr1 N2 164.62(6) 2_556 . ?
O5 Pr1 N2 103.20(6) . . ?
N1 Pr1 N2 117.35(6) . . ?
O1 Pr1 N3 86.23(6) . . ?
O3 Pr1 N3 123.12(6) . . ?
O5 Pr1 N3 90.81(6) 2_556 . ?
O5 Pr1 N3 66.74(6) . . ?
N1 Pr1 N3 153.17(6) . . ?
N2 Pr1 N3 73.90(6) . . ?
O1 Pr1 Pr1 121.43(4) . 2_556 ?
O3 Pr1 Pr1 102.36(5) . 2_556 ?
O5 Pr1 Pr1 34.27(4) 2_556 2_556 ?
O5 Pr1 Pr1 33.94(4) . 2_556 ?
N1 Pr1 Pr1 103.67(4) . 2_556 ?
N2 Pr1 Pr1 135.90(4) . 2_556 ?
N3 Pr1 Pr1 76.65(4) . 2_556 ?
C1 O1 Pr1 146.76(16) . . ?
C7 O2 C8 105.01(19) . . ?
C14 O3 Pr1 141.77(16) . . ?
C20 O4 C21 104.91(19) . . ?
C27 O5 Pr1 131.67(14) . 2_556 ?
C27 O5 Pr1 115.63(14) . . ?
Pr1 O5 Pr1 111.80(6) 2_556 . ?
C33 O6 C34 104.6(2) . . ?
C7 N1 C9 105.2(2) . . ?
C7 N1 Pr1 128.04(16) . . ?
C9 N1 Pr1 125.52(16) . . ?
C20 N2 C22 105.1(2) . . ?
C20 N2 Pr1 125.77(17) . . ?
C22 N2 Pr1 129.02(15) . . ?
C33 N3 C35 104.9(2) . . ?
C33 N3 Pr1 116.51(16) . . ?
C35 N3 Pr1 131.42(16) . . ?
O1 C1 C2 120.8(2) . . ?
O1 C1 C6 121.7(2) . . ?
C2 C1 C6 117.4(2) . . ?
C3 C2 C1 121.6(3) . . ?
C2 C3 C4 121.4(3) . . ?
C5 C4 C3 118.6(2) . . ?
C4 C5 C6 121.2(2) . . ?
C5 C6 C1 119.7(2) . . ?
C5 C6 C7 118.7(2) . . ?
C1 C6 C7 121.5(2) . . ?
N1 C7 O2 113.7(2) . . ?
N1 C7 C6 130.3(2) . . ?
O2 C7 C6 116.1(2) . . ?
C13 C8 C9 124.1(2) . . ?
C13 C8 O2 127.5(2) . . ?
C9 C8 O2 108.3(2) . . ?
C8 C9 C10 120.7(2) . . ?
C8 C9 N1 107.8(2) . . ?
C10 C9 N1 131.5(2) . . ?
C9 C10 C11 117.2(2) . . ?
C10 C11 C12 121.4(2) . . ?
C13 C12 C11 121.3(3) . . ?
C8 C13 C12 115.2(3) . . ?
O3 C14 C15 120.0(2) . . ?
O3 C14 C19 122.5(2) . . ?
C15 C14 C19 117.5(2) . . ?
C16 C15 C14 121.9(3) . . ?
C15 C16 C17 120.3(3) . . ?
C18 C17 C16 118.6(3) . . ?
C17 C18 C19 121.9(3) . . ?
C18 C19 C14 119.8(2) . . ?
C18 C19 C20 120.1(2) . . ?
C14 C19 C20 120.0(2) . . ?
N2 C20 O4 113.9(2) . . ?
N2 C20 C19 130.6(2) . . ?
O4 C20 C19 115.5(2) . . ?
C26 C21 O4 128.5(2) . . ?
C26 C21 C22 124.2(2) . . ?
O4 C21 C22 107.3(2) . . ?
C21 C22 N2 108.8(2) . . ?
C21 C22 C23 119.4(2) . . ?
N2 C22 C23 131.7(2) . . ?
C24 C23 C22 116.7(2) . . ?
C23 C24 C25 121.8(3) . . ?
C26 C25 C24 122.1(3) . . ?
C21 C26 C25 115.7(2) . . ?
O5 C27 C28 120.7(2) . . ?
O5 C27 C32 121.1(2) . . ?
C28 C27 C32 118.2(2) . . ?
C29 C28 C27 121.0(3) . . ?
C28 C29 C30 120.4(3) . . ?
C31 C30 C29 119.8(2) . . ?
C30 C31 C32 121.0(3) . . ?
C27 C32 C31 119.3(2) . . ?
C27 C32 C33 121.3(2) . . ?
C31 C32 C33 119.3(2) . . ?
N3 C33 O6 114.0(2) . . ?
N3 C33 C32 129.3(2) . . ?
O6 C33 C32 116.6(2) . . ?
O6 C34 C35 108.3(2) . . ?
O6 C34 C39 128.3(3) . . ?
C35 C34 C39 123.4(3) . . ?
C34 C35 C36 120.7(2) . . ?
C34 C35 N3 108.1(2) . . ?
C36 C35 N3 131.2(2) . . ?
C37 C36 C35 116.8(3) . . ?
C36 C37 C38 121.7(3) . . ?
C39 C38 C37 121.9(3) . . ?
C38 C39 C34 115.4(3) . . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         1.196
_refine_diff_density_min         -0.594
_refine_diff_density_rms         0.090

_publ_section_references         
;
Bruker (2003) SAINTPlus Data Reduction and Correction Program v. 6.45a, Bruker
AXS, Madison, Wisconsin, USA.

Bruker (2005) SMART. Bruker Molecular Analysis Research Tool,
v. 5.632 Bruker AXS, Madison, Wisconsin, USA.

Sheldrick G.M. (1998a). SADABS v.2.01, Bruker/Siemens Area Detector
Absorption Correction Program, Bruker AXS, Madison, Wisconsin, USA.

Sheldrick G.M. (2000). SHELXTL v. 6.12, Structure Determination Software
Suite, Bruker AXS, Madison, Wisconsin, USA.
;
#====# END

data_ndnonm
_database_code_depnum_ccdc_archive 'CCDC 831862'
#TrackingRef 'total.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C78 H54 N12 Nd2 O6'
_chemical_formula_weight         1543.81

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                   10.897(4)
_cell_length_b                   12.075(4)
_cell_length_c                   12.226(4)
_cell_angle_alpha                87.938(7)
_cell_angle_beta                 76.842(6)
_cell_angle_gamma                78.844(8)
_cell_volume                     1536.9(9)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    900
_cell_measurement_theta_min      2
_cell_measurement_theta_max      30

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             774
_exptl_absorpt_coefficient_mu    1.741
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5575
_exptl_absorpt_correction_T_max  0.8451
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1998a)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8195
_diffrn_reflns_av_R_equivalents  0.0562
_diffrn_reflns_av_sigmaI/netI    0.1138
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.72
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5333
_reflns_number_gt                3974
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.1255P)^2^+1.4251P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5333
_refine_ls_number_parameters     370
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.1161
_refine_ls_R_factor_gt           0.0842
_refine_ls_wR_factor_ref         0.2134
_refine_ls_wR_factor_gt          0.1981
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.060
_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 -0.15866(6) -0.04012(5) 0.59560(5) 0.0260(2) Uani 1 1 d . . .
O1A O -0.2759(8) 0.1304(6) 0.6583(6) 0.0339(19) Uani 1 1 d . . .
O1B O -0.2153(8) -0.2072(6) 0.5791(6) 0.0320(18) Uani 1 1 d . . .
O1C O 0.0172(7) 0.0579(6) 0.5851(6) 0.0274(17) Uani 1 1 d . . .
N1A N -0.2613(9) -0.0468(8) 0.8117(8) 0.030(2) Uani 1 1 d . . .
N2A N -0.3406(8) 0.0095(7) 0.9895(7) 0.0190(18) Uani 1 1 d U . .
H2AA H -0.3698 0.0536 1.0493 0.023 Uiso 1 1 calc R . .
N1B N -0.3133(8) -0.0170(8) 0.4631(8) 0.029(2) Uani 1 1 d . . .
N2B N -0.4216(7) -0.0491(6) 0.3457(5) 0.027(2) Uani 1 1 d . . .
H2BA H -0.4686 -0.0843 0.3145 0.032 Uiso 1 1 calc RD . .
N1C N 0.0235(8) -0.1550(7) 0.6849(7) 0.024(2) Uani 1 1 d . . .
N2C N 0.1093(8) -0.1678(7) 0.8366(7) 0.0173(17) Uani 1 1 d . . .
H2CA H 0.1403 -0.1481 0.8919 0.021 Uiso 1 1 calc R . .
C1A C -0.2732(7) -0.1424(5) 0.8755(5) 0.030(3) Uani 1 1 d G . .
C2A C -0.2512(7) -0.2576(6) 0.8536(4) 0.033(3) Uani 1 1 d G . .
H2AB H -0.2166 -0.2854 0.7791 0.040 Uiso 1 1 calc R . .
C3A C -0.2799(8) -0.3321(4) 0.9408(6) 0.041(3) Uani 1 1 d G . .
H3AA H -0.2649 -0.4108 0.9259 0.050 Uiso 1 1 calc R . .
C4A C -0.3305(8) -0.2914(6) 1.0499(5) 0.039(3) Uani 1 1 d G . .
H4AA H -0.3501 -0.3423 1.1096 0.047 Uiso 1 1 calc R . .
C5A C -0.3525(8) -0.1762(6) 1.0718(4) 0.047(3) Uani 1 1 d G . .
H5AA H -0.3871 -0.1484 1.1464 0.056 Uiso 1 1 calc RD . .
C6A C -0.3239(8) -0.1017(4) 0.9846(6) 0.031(3) Uani 1 1 d G . .
C7A C -0.3016(10) 0.0406(9) 0.8789(9) 0.025(2) Uani 1 1 d . . .
C8A C -0.3099(7) 0.1602(4) 0.8555(6) 0.028(2) Uani 1 1 d G . .
C9A C -0.3364(8) 0.2355(6) 0.9449(4) 0.039(3) Uani 1 1 d G . .
H9AA H -0.3408 0.2079 1.0192 0.047 Uiso 1 1 calc R . .
C10A C -0.3566(8) 0.3510(6) 0.9257(6) 0.043(3) Uani 1 1 d G . .
H10A H -0.3748 0.4025 0.9868 0.052 Uiso 1 1 calc R . .
C11A C -0.3503(8) 0.3913(4) 0.8170(7) 0.044(3) Uani 1 1 d G . .
H11A H -0.3641 0.4703 0.8039 0.053 Uiso 1 1 calc R . .
C12A C -0.3237(8) 0.3160(6) 0.7275(5) 0.038(3) Uani 1 1 d G . .
H12A H -0.3194 0.3435 0.6533 0.046 Uiso 1 1 calc R . .
C13A C -0.3035(7) 0.2004(5) 0.7468(5) 0.036(3) Uani 1 1 d G . .
C1B C -0.3516(7) 0.0803(5) 0.4057(5) 0.024(2) Uani 1 1 d G . .
C2B C -0.3373(7) 0.1915(6) 0.4131(6) 0.031(3) Uani 1 1 d G . .
H2BB H -0.2945 0.2121 0.4665 0.038 Uiso 1 1 calc R . .
C3B C -0.3856(8) 0.2725(4) 0.3422(6) 0.034(3) Uani 1 1 d G . .
H3BA H -0.3758 0.3485 0.3472 0.041 Uiso 1 1 calc R . .
C4B C -0.4483(7) 0.2423(5) 0.2640(6) 0.034(3) Uani 1 1 d G . .
H4BA H -0.4813 0.2977 0.2156 0.041 Uiso 1 1 calc R . .
C5B C -0.4626(7) 0.1311(6) 0.2566(6) 0.032(3) Uani 1 1 d G . .
H5BA H -0.5054 0.1104 0.2032 0.039 Uiso 1 1 calc R . .
C6B C -0.4143(7) 0.0501(4) 0.3275(6) 0.032(3) Uani 1 1 d G . .
C7B C -0.3523(10) -0.0995(9) 0.4170(9) 0.025(2) Uani 1 1 d . . .
C8B C -0.3418(7) -0.2194(4) 0.4439(6) 0.027(2) Uani 1 1 d G . .
C9B C -0.4009(7) -0.2854(5) 0.3890(6) 0.037(3) Uani 1 1 d G . .
H9BA H -0.4468 -0.2525 0.3348 0.045 Uiso 1 1 calc RD . .
C10B C -0.3928(7) -0.3996(5) 0.4135(6) 0.039(3) Uani 1 1 d G . .
H10B H -0.4331 -0.4446 0.3760 0.046 Uiso 1 1 calc R . .
C11B C -0.3257(8) -0.4477(4) 0.4929(7) 0.040(3) Uani 1 1 d G . .
H11B H -0.3201 -0.5257 0.5096 0.048 Uiso 1 1 calc R . .
C12B C -0.2666(7) -0.3817(6) 0.5477(6) 0.035(3) Uani 1 1 d G . .
H12B H -0.2208 -0.4146 0.6020 0.042 Uiso 1 1 calc R . .
C13B C -0.2747(7) -0.2676(6) 0.5233(6) 0.031(3) Uani 1 1 d G . .
C1C C 0.0522(8) -0.2661(5) 0.7141(6) 0.034(3) Uani 1 1 d G . .
C2C C 0.0378(8) -0.3647(6) 0.6672(5) 0.035(3) Uani 1 1 d G . .
H2CB H 0.0051 -0.3614 0.6012 0.042 Uiso 1 1 calc R . .
C3C C 0.0714(8) -0.4682(5) 0.7168(7) 0.046(3) Uani 1 1 d G . .
H3CA H 0.0616 -0.5355 0.6847 0.056 Uiso 1 1 calc R . .
C4C C 0.1192(8) -0.4731(5) 0.8133(7) 0.046(3) Uani 1 1 d G . .
H4CA H 0.1421 -0.5438 0.8472 0.055 Uiso 1 1 calc R . .
C5C C 0.1336(9) -0.3745(6) 0.8602(6) 0.045(3) Uani 1 1 d G . .
H5CA H 0.1663 -0.3778 0.9262 0.054 Uiso 1 1 calc R . .
C6C C 0.1000(8) -0.2710(5) 0.8106(6) 0.038(3) Uani 1 1 d G . .
C7C C 0.0604(10) -0.0981(10) 0.7592(9) 0.028(3) Uani 1 1 d . . .
C8C C 0.0560(7) 0.0207(4) 0.7696(6) 0.026(2) Uani 1 1 d G . .
C9C C 0.0689(7) 0.0617(5) 0.8704(5) 0.037(3) Uani 1 1 d G . .
H9CA H 0.0896 0.0106 0.9273 0.044 Uiso 1 1 calc R . .
C10C C 0.0513(8) 0.1773(6) 0.8879(5) 0.038(3) Uani 1 1 d G . .
H10C H 0.0601 0.2053 0.9568 0.046 Uiso 1 1 calc R . .
C11C C 0.0210(7) 0.2520(4) 0.8046(6) 0.036(3) Uani 1 1 d G . .
H11C H 0.0090 0.3311 0.8166 0.043 Uiso 1 1 calc R . .
C12C C 0.0081(8) 0.2111(5) 0.7038(5) 0.033(3) Uani 1 1 d G . .
H12C H -0.0127 0.2621 0.6469 0.039 Uiso 1 1 calc R . .
C13C C 0.0256(7) 0.0954(5) 0.6863(5) 0.028(2) Uani 1 1 d G . .

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 0.0325(4) 0.0310(4) 0.0187(3) 0.0055(2) -0.0110(2) -0.0115(2)
O1A 0.048(5) 0.031(5) 0.028(4) -0.005(4) -0.018(4) -0.005(4)
O1B 0.053(5) 0.026(4) 0.023(4) 0.008(3) -0.017(4) -0.012(4)
O1C 0.029(4) 0.041(5) 0.014(4) -0.001(3) -0.004(3) -0.012(3)
N1A 0.035(5) 0.023(5) 0.036(6) 0.010(4) -0.015(4) -0.007(4)
N2A 0.028(4) 0.020(4) 0.009(3) -0.003(3) -0.002(3) -0.004(3)
N1B 0.026(5) 0.034(6) 0.030(5) 0.008(4) -0.009(4) -0.009(4)
N2B 0.025(5) 0.037(6) 0.029(5) 0.017(4) -0.023(4) -0.017(4)
N1C 0.028(5) 0.025(5) 0.020(5) 0.005(4) -0.003(4) -0.011(4)
N2C 0.027(4) 0.017(5) 0.013(4) 0.004(3) -0.013(3) -0.007(3)
C1A 0.032(6) 0.041(7) 0.026(6) 0.010(5) -0.016(5) -0.014(5)
C2A 0.035(6) 0.033(7) 0.032(7) 0.003(5) -0.011(5) -0.003(5)
C3A 0.045(7) 0.041(8) 0.038(8) 0.010(6) -0.011(6) -0.009(6)
C4A 0.051(8) 0.023(7) 0.050(8) 0.008(6) -0.020(6) -0.016(6)
C5A 0.054(8) 0.071(10) 0.024(7) 0.014(6) -0.017(6) -0.028(7)
C6A 0.039(7) 0.040(7) 0.018(6) -0.001(5) -0.015(5) -0.005(5)
C7A 0.022(5) 0.037(7) 0.017(5) -0.002(5) -0.006(4) -0.007(5)
C8A 0.029(6) 0.023(6) 0.032(6) -0.002(5) -0.008(5) -0.002(5)
C9A 0.050(8) 0.039(8) 0.030(7) -0.001(6) -0.013(6) -0.007(6)
C10A 0.059(8) 0.034(8) 0.039(8) -0.012(6) -0.015(6) -0.010(6)
C11A 0.057(8) 0.021(7) 0.064(10) -0.006(6) -0.031(7) -0.008(6)
C12A 0.053(8) 0.038(7) 0.033(7) 0.014(6) -0.025(6) -0.014(6)
C13A 0.026(6) 0.054(8) 0.028(7) 0.007(6) -0.007(5) -0.009(5)
C1B 0.020(5) 0.030(6) 0.018(5) 0.000(5) -0.001(4) 0.002(4)
C2B 0.037(6) 0.023(6) 0.038(7) -0.004(5) -0.016(5) -0.004(5)
C3B 0.047(7) 0.030(7) 0.026(6) 0.006(5) -0.007(5) -0.012(5)
C4B 0.037(7) 0.037(7) 0.025(6) 0.013(5) -0.006(5) -0.004(5)
C5B 0.028(6) 0.040(7) 0.028(6) 0.000(5) -0.008(5) -0.003(5)
C6B 0.034(6) 0.021(6) 0.042(7) 0.003(5) -0.012(5) -0.006(5)
C7B 0.023(5) 0.031(7) 0.019(5) 0.001(5) -0.001(4) -0.005(5)
C8B 0.026(6) 0.023(6) 0.029(6) 0.000(5) -0.001(5) -0.003(4)
C9B 0.031(6) 0.055(9) 0.029(7) 0.006(6) -0.010(5) -0.014(6)
C10B 0.039(7) 0.042(8) 0.034(7) -0.007(6) -0.005(6) -0.011(6)
C11B 0.045(7) 0.032(7) 0.044(8) 0.004(6) -0.011(6) -0.011(6)
C12B 0.047(7) 0.031(7) 0.029(7) 0.011(5) -0.011(6) -0.013(5)
C13B 0.034(6) 0.041(7) 0.019(6) -0.006(5) 0.001(5) -0.017(5)
C1C 0.038(7) 0.042(8) 0.023(6) 0.007(5) -0.006(5) -0.009(5)
C2C 0.031(6) 0.040(7) 0.034(7) -0.004(6) -0.008(5) -0.008(5)
C3C 0.057(8) 0.037(8) 0.050(9) 0.010(6) -0.017(7) -0.018(6)
C4C 0.043(7) 0.032(7) 0.067(10) 0.014(6) -0.025(7) -0.003(6)
C5C 0.061(9) 0.042(8) 0.040(8) 0.023(6) -0.026(7) -0.017(6)
C6C 0.043(7) 0.044(8) 0.031(7) 0.011(6) -0.020(6) -0.006(6)
C7C 0.027(6) 0.043(7) 0.017(6) 0.007(5) -0.003(5) -0.016(5)
C8C 0.028(6) 0.040(7) 0.017(5) -0.004(5) -0.006(4) -0.017(5)
C9C 0.030(6) 0.063(9) 0.020(6) 0.012(6) -0.007(5) -0.015(6)
C10C 0.040(7) 0.043(8) 0.035(7) -0.013(6) -0.013(6) -0.009(6)
C11C 0.048(7) 0.035(7) 0.032(7) -0.003(5) -0.010(6) -0.024(6)
C12C 0.044(7) 0.037(7) 0.022(6) 0.002(5) -0.014(5) -0.012(5)
C13C 0.026(6) 0.035(7) 0.023(6) 0.004(5) -0.011(5) -0.006(5)

_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 O1B 2.250(7) . ?
Nd1 O1A 2.260(8) . ?
Nd1 O1C 2.379(7) 2_556 ?
Nd1 O1C 2.418(7) . ?
Nd1 N1B 2.563(9) . ?
Nd1 N1C 2.621(9) . ?
Nd1 N1A 2.629(10) . ?
Nd1 Nd1 3.9766(16) 2_556 ?
O1A C13A 1.340(9) . ?
O1B C13B 1.355(8) . ?
O1C C13C 1.360(8) . ?
O1C Nd1 2.379(7) 2_556 ?
N1A C7A 1.304(14) . ?
N1A C1A 1.380(10) . ?
N2A C6A 1.322(10) . ?
N2A C7A 1.384(13) . ?
N1B C7B 1.344(14) . ?
N1B C1B 1.389(11) . ?
N2B C6B 1.225(9) . ?
N2B C7B 1.335(13) . ?
N1C C7C 1.333(13) . ?
N1C C1C 1.371(10) . ?
N2C C6C 1.326(9) . ?
N2C C7C 1.374(13) . ?
C1A C2A 1.3900 . ?
C1A C6A 1.3900 . ?
C2A C3A 1.3900 . ?
C3A C4A 1.3900 . ?
C4A C5A 1.3900 . ?
C5A C6A 1.3900 . ?
C7A C8A 1.452(12) . ?
C8A C9A 1.3900 . ?
C8A C13A 1.3900 . ?
C9A C10A 1.3900 . ?
C10A C11A 1.3900 . ?
C11A C12A 1.3900 . ?
C12A C13A 1.3900 . ?
C1B C2B 1.3900 . ?
C1B C6B 1.3900 . ?
C2B C3B 1.3900 . ?
C3B C4B 1.3900 . ?
C4B C5B 1.3900 . ?
C5B C6B 1.3900 . ?
C7B C8B 1.462(12) . ?
C8B C9B 1.3900 . ?
C8B C13B 1.3900 . ?
C9B C10B 1.3900 . ?
C10B C11B 1.3900 . ?
C11B C12B 1.3900 . ?
C12B C13B 1.3900 . ?
C1C C2C 1.3900 . ?
C1C C6C 1.3900 . ?
C2C C3C 1.3900 . ?
C3C C4C 1.3900 . ?
C4C C5C 1.3900 . ?
C5C C6C 1.3900 . ?
C7C C8C 1.435(13) . ?
C8C C9C 1.3900 . ?
C8C C13C 1.3900 . ?
C9C C10C 1.3900 . ?
C10C C11C 1.3900 . ?
C11C C12C 1.3900 . ?
C12C C13C 1.3900 . ?

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
O1B Nd1 O1A 131.8(3) . . ?
O1B Nd1 O1C 92.6(3) . 2_556 ?
O1A Nd1 O1C 120.1(3) . 2_556 ?
O1B Nd1 O1C 145.9(3) . . ?
O1A Nd1 O1C 82.1(3) . . ?
O1C Nd1 O1C 68.0(3) 2_556 . ?
O1B Nd1 N1B 71.3(3) . . ?
O1A Nd1 N1B 82.0(3) . . ?
O1C Nd1 N1B 77.3(3) 2_556 . ?
O1C Nd1 N1B 126.7(3) . . ?
O1B Nd1 N1C 85.8(3) . . ?
O1A Nd1 N1C 124.4(3) . . ?
O1C Nd1 N1C 90.6(3) 2_556 . ?
O1C Nd1 N1C 67.4(3) . . ?
N1B Nd1 N1C 153.3(3) . . ?
O1B Nd1 N1A 87.5(3) . . ?
O1A Nd1 N1A 69.4(3) . . ?
O1C Nd1 N1A 165.2(3) 2_556 . ?
O1C Nd1 N1A 104.3(3) . . ?
N1B Nd1 N1A 116.6(3) . . ?
N1C Nd1 N1A 74.6(3) . . ?
O1B Nd1 Nd1 122.1(2) . 2_556 ?
O1A Nd1 Nd1 102.5(2) . 2_556 ?
O1C Nd1 Nd1 34.32(16) 2_556 2_556 ?
O1C Nd1 Nd1 33.70(16) . 2_556 ?
N1B Nd1 Nd1 103.4(2) . 2_556 ?
N1C Nd1 Nd1 76.85(19) . 2_556 ?
N1A Nd1 Nd1 136.73(19) . 2_556 ?
C13A O1A Nd1 141.3(6) . . ?
C13B O1B Nd1 146.0(6) . . ?
C13C O1C Nd1 133.2(5) . 2_556 ?
C13C O1C Nd1 113.8(5) . . ?
Nd1 O1C Nd1 112.0(3) 2_556 . ?
C7A N1A C1A 108.0(9) . . ?
C7A N1A Nd1 125.3(7) . . ?
C1A N1A Nd1 126.6(6) . . ?
C6A N2A C7A 103.9(7) . . ?
C7B N1B C1B 105.2(8) . . ?
C7B N1B Nd1 127.1(7) . . ?
C1B N1B Nd1 126.4(6) . . ?
C6B N2B C7B 114.5(8) . . ?
C7C N1C C1C 105.0(8) . . ?
C7C N1C Nd1 115.1(7) . . ?
C1C N1C Nd1 132.8(6) . . ?
C6C N2C C7C 105.6(8) . . ?
N1A C1A C2A 135.5(6) . . ?
N1A C1A C6A 104.4(6) . . ?
C2A C1A C6A 120.0 . . ?
C1A C2A C3A 120.0 . . ?
C4A C3A C2A 120.0 . . ?
C3A C4A C5A 120.0 . . ?
C6A C5A C4A 120.0 . . ?
N2A C6A C5A 128.2(6) . . ?
N2A C6A C1A 111.8(6) . . ?
C5A C6A C1A 120.0 . . ?
N1A C7A N2A 111.9(10) . . ?
N1A C7A C8A 130.6(9) . . ?
N2A C7A C8A 117.5(8) . . ?
C9A C8A C13A 120.0 . . ?
C9A C8A C7A 118.9(6) . . ?
C13A C8A C7A 120.9(6) . . ?
C10A C9A C8A 120.0 . . ?
C9A C10A C11A 120.0 . . ?
C12A C11A C10A 120.0 . . ?
C13A C12A C11A 120.0 . . ?
O1A C13A C12A 118.4(6) . . ?
O1A C13A C8A 121.6(6) . . ?
C12A C13A C8A 120.0 . . ?
N1B C1B C2B 132.8(6) . . ?
N1B C1B C6B 107.2(6) . . ?
C2B C1B C6B 120.0 . . ?
C3B C2B C1B 120.0 . . ?
C4B C3B C2B 120.0 . . ?
C3B C4B C5B 120.0 . . ?
C6B C5B C4B 120.0 . . ?
N2B C6B C5B 134.0(6) . . ?
N2B C6B C1B 105.8(6) . . ?
C5B C6B C1B 120.0 . . ?
N2B C7B N1B 106.2(9) . . ?
N2B C7B C8B 122.7(9) . . ?
N1B C7B C8B 130.5(9) . . ?
C9B C8B C13B 120.0 . . ?
C9B C8B C7B 118.9(6) . . ?
C13B C8B C7B 121.1(6) . . ?
C8B C9B C10B 120.0 . . ?
C9B C10B C11B 120.0 . . ?
C12B C11B C10B 120.0 . . ?
C11B C12B C13B 120.0 . . ?
O1B C13B C12B 117.6(5) . . ?
O1B C13B C8B 122.4(5) . . ?
C12B C13B C8B 120.0 . . ?
N1C C1C C2C 131.9(6) . . ?
N1C C1C C6C 108.1(6) . . ?
C2C C1C C6C 120.0 . . ?
C3C C2C C1C 120.0 . . ?
C4C C3C C2C 120.0 . . ?
C3C C4C C5C 120.0 . . ?
C4C C5C C6C 120.0 . . ?
N2C C6C C5C 131.1(6) . . ?
N2C C6C C1C 108.9(6) . . ?
C5C C6C C1C 120.0 . . ?
N1C C7C N2C 112.3(10) . . ?
N1C C7C C8C 130.3(10) . . ?
N2C C7C C8C 117.4(8) . . ?
C9C C8C C13C 120.0 . . ?
C9C C8C C7C 118.4(6) . . ?
C13C C8C C7C 121.2(6) . . ?
C8C C9C C10C 120.0 . . ?
C11C C10C C9C 120.0 . . ?
C12C C11C C10C 120.0 . . ?
C11C C12C C13C 120.0 . . ?
O1C C13C C12C 118.6(5) . . ?
O1C C13C C8C 121.4(5) . . ?
C12C C13C C8C 120.0 . . ?

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         3.797
_refine_diff_density_min         -2.181
_refine_diff_density_rms         0.224

_publ_section_references         
;
Bruker (2000) SAINTPlus Data Reduction and Correction Program v. 6.02a, Bruker
AXS, Madison, Wisconsin, USA.

Bruker (2000) SMART. Bruker Molecular Analysis Research Tool,
v. 5.625 Bruker AXS, Madison, Wisconsin, USA.

Sheldrick G.M. (1998a). SADABS v.2.01, Bruker/Siemens Area Detector
Absorption Correction Program, Bruker AXS, Madison, Wisconsin, USA.

Sheldrick G.M. (2000). SHELXTL v. 6.12, Structure Determination Software
Suite, Bruker AXS, Madison, Wisconsin, USA.
;
#====# END