# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2013


#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication 
#  deposited with the CCDC, and may include chemical, crystal,   
#  experimental, refinement, atomic coordinates, 
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted. 
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#  fide research purposes only. It may contain copyright material 
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data_a
_database_code_depnum_ccdc_archive 'CCDC 929556'
#TrackingRef '18592_web_deposit_cif_file_0_HuiboWei_1363416716.a.cif'
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C41 H32 N9 Nd O5'
_chemical_formula_weight         875.00
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                   10.030(2)
_cell_length_b                   11.767(2)
_cell_length_c                   16.707(3)
_cell_angle_alpha                94.07(3)
_cell_angle_beta                 101.88(3)
_cell_angle_gamma                102.84(3)
_cell_volume                     1867.2(6)
_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          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             882
_exptl_absorpt_coefficient_mu    1.449
_exptl_absorpt_correction_type   Empirical
_exptl_absorpt_correction_T_min  0.6703
_exptl_absorpt_correction_T_max  0.7604
_exptl_absorpt_process_details   
;
HIGASHI, T. (1995). Abscor-Empirical
Absorption Correction based on Fourier
Series Approximation.
Rigaku Corporation,Tokyo,Japan.
;
_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 RAXIS RAPID IP'
_diffrn_measurement_method       \W
_diffrn_detector_area_resol_mean 10.00
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            11135
_diffrn_reflns_av_R_equivalents  0.0592
_diffrn_reflns_av_sigmaI/netI    0.0832
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.25
_diffrn_reflns_theta_max         26.02
_reflns_number_total             7162
_reflns_number_gt                5478
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       'Rapid-AUTO (Rigaku,2000)'
_computing_cell_refinement       Rapid-AUTO
_computing_data_reduction        'CrystalStructure (Rigaku/MSC,2000)'
_computing_structure_solution    SHELXS-97,(Sheldrick,1997)
_computing_structure_refinement  SHELXL-97,(Sheldrick,1997)
_computing_molecular_graphics    'Siemens SHELXTL V4.2,(Sheldrick,1990)'
_computing_publication_material  SHELXL-97,(Sheldrick,1997)
_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^)+(0.0800P)^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    none
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0102(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         7162
_refine_ls_number_parameters     509
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0738
_refine_ls_R_factor_gt           0.0505
_refine_ls_wR_factor_ref         0.1353
_refine_ls_wR_factor_gt          0.1178
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.016
_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 0.82148(3) 0.92029(3) 0.227745(19) 0.03071(14) Uani 1 1 d . . .
C1 C 0.8953(7) 0.7064(6) 0.3629(4) 0.0483(17) Uani 1 1 d . . .
H1 H 0.9046 0.6734 0.3127 0.058 Uiso 1 1 calc R . .
C2 C 0.9176(9) 0.6447(7) 0.4294(5) 0.061(2) Uani 1 1 d . . .
H2 H 0.9401 0.5724 0.4243 0.073 Uiso 1 1 calc R . .
C3 C 0.9050(9) 0.6952(8) 0.5048(5) 0.064(2) Uani 1 1 d . . .
H3 H 0.9177 0.6566 0.5514 0.077 Uiso 1 1 calc R . .
C4 C 0.8734(8) 0.8026(7) 0.5089(4) 0.0551(19) Uani 1 1 d . . .
H4 H 0.8672 0.8384 0.5590 0.066 Uiso 1 1 calc R . .
C5 C 0.8507(7) 0.8583(6) 0.4385(4) 0.0408(15) Uani 1 1 d . . .
C6 C 0.8133(7) 0.9749(6) 0.4404(4) 0.0402(14) Uani 1 1 d . . .
C7 C 0.7980(8) 1.0358(7) 0.5127(4) 0.0551(19) Uani 1 1 d . . .
H7 H 0.8100 1.0034 0.5620 0.066 Uiso 1 1 calc R . .
C8 C 0.7654(9) 1.1428(8) 0.5099(5) 0.063(2) Uani 1 1 d . . .
H8 H 0.7541 1.1821 0.5574 0.076 Uiso 1 1 calc R . .
C9 C 0.7485(8) 1.1943(6) 0.4354(4) 0.0497(17) Uani 1 1 d . . .
C10 C 0.7655(7) 1.1267(6) 0.3660(4) 0.0401(14) Uani 1 1 d . . .
C11 C 0.7481(7) 1.1708(5) 0.2872(4) 0.0411(15) Uani 1 1 d . . .
C12 C 0.7207(8) 1.2828(6) 0.2874(5) 0.0536(18) Uani 1 1 d . . .
H12 H 0.7104 1.3181 0.2391 0.064 Uiso 1 1 calc R . .
C13 C 0.7094(9) 1.3403(7) 0.3603(5) 0.063(2) Uani 1 1 d . . .
H13 H 0.6925 1.4147 0.3575 0.075 Uiso 1 1 calc R . .
C14 C 0.5644(7) 0.8475(6) 0.0338(4) 0.0448(16) Uani 1 1 d . . .
H14 H 0.5208 0.7974 0.0664 0.054 Uiso 1 1 calc R . .
C15 C 0.4919(8) 0.8466(6) -0.0467(4) 0.0525(18) Uani 1 1 d . . .
H15 H 0.4013 0.8002 -0.0670 0.063 Uiso 1 1 calc R . .
C16 C 0.5598(9) 0.9165(7) -0.0940(5) 0.062(2) Uani 1 1 d . . .
H16 H 0.5168 0.9160 -0.1490 0.075 Uiso 1 1 calc R . .
C17 C 0.6932(8) 0.9893(7) -0.0617(4) 0.0528(18) Uani 1 1 d . . .
H17 H 0.7385 1.0380 -0.0944 0.063 Uiso 1 1 calc R . .
C18 C 0.7576(7) 0.9882(5) 0.0203(4) 0.0369(14) Uani 1 1 d . . .
C19 C 0.8972(7) 1.0663(5) 0.0599(4) 0.0374(14) Uani 1 1 d . . .
C20 C 0.9714(8) 1.1521(6) 0.0179(4) 0.0495(17) Uani 1 1 d . . .
H20 H 0.9341 1.1582 -0.0370 0.059 Uiso 1 1 calc R . .
C21 C 1.0972(8) 1.2252(7) 0.0583(5) 0.059(2) Uani 1 1 d . . .
H21 H 1.1436 1.2831 0.0317 0.070 Uiso 1 1 calc R . .
C22 C 1.1567(7) 1.2125(6) 0.1409(4) 0.0496(17) Uani 1 1 d . . .
C23 C 1.0790(6) 1.1236(5) 0.1776(4) 0.0374(14) Uani 1 1 d . . .
C24 C 1.1335(7) 1.1060(5) 0.2616(4) 0.0380(14) Uani 1 1 d . . .
C25 C 1.2648(7) 1.1810(7) 0.2999(5) 0.0558(19) Uani 1 1 d . . .
H25 H 1.3082 1.1736 0.3535 0.067 Uiso 1 1 calc R . .
C26 C 1.3293(8) 1.2665(8) 0.2573(6) 0.072(3) Uani 1 1 d . . .
H26 H 1.4152 1.3147 0.2857 0.086 Uiso 1 1 calc R . .
C27 C 0.4737(7) 0.9178(6) 0.2701(4) 0.0476(16) Uani 1 1 d . . .
H27 H 0.5201 0.9967 0.2844 0.057 Uiso 1 1 calc R . .
C28 C 0.3371(7) 0.8827(7) 0.2802(5) 0.0551(18) Uani 1 1 d . . .
H28 H 0.2930 0.9375 0.2990 0.066 Uiso 1 1 calc R . .
C29 C 0.2686(8) 0.7674(7) 0.2622(5) 0.061(2) Uani 1 1 d . . .
H29 H 0.1783 0.7415 0.2703 0.074 Uiso 1 1 calc R . .
C30 C 0.3362(8) 0.6892(7) 0.2317(5) 0.062(2) Uani 1 1 d . . .
H30 H 0.2912 0.6099 0.2186 0.074 Uiso 1 1 calc R . .
C31 C 0.4735(6) 0.7302(6) 0.2208(4) 0.0396(14) Uani 1 1 d . . .
C32 C 0.5470(6) 0.6510(5) 0.1851(4) 0.0427(15) Uani 1 1 d . . .
C33 C 0.4825(8) 0.5317(6) 0.1569(6) 0.064(2) Uani 1 1 d . . .
H33 H 0.3922 0.5000 0.1632 0.076 Uiso 1 1 calc R . .
C34 C 0.5494(9) 0.4641(7) 0.1214(6) 0.074(3) Uani 1 1 d . . .
H34 H 0.5033 0.3864 0.1014 0.088 Uiso 1 1 calc R . .
C35 C 0.6895(8) 0.5072(6) 0.1130(5) 0.0518(18) Uani 1 1 d . . .
C36 C 0.7504(7) 0.6281(5) 0.1459(4) 0.0375(14) Uani 1 1 d . . .
C37 C 0.8932(7) 0.6828(6) 0.1429(4) 0.0396(14) Uani 1 1 d . . .
C38 C 0.9626(8) 0.6062(6) 0.1073(4) 0.0489(17) Uani 1 1 d . . .
H38 H 1.0548 0.6340 0.1027 0.059 Uiso 1 1 calc R . .
C39 C 0.8933(9) 0.4906(7) 0.0795(5) 0.060(2) Uani 1 1 d . . .
H39 H 0.9448 0.4442 0.0582 0.072 Uiso 1 1 calc R . .
C40 C 0.5205(18) 0.378(2) 0.5650(10) 0.194(10) Uani 1 1 d . . .
H40A H 0.5043 0.3042 0.5874 0.291 Uiso 1 1 calc R . .
H40B H 0.4677 0.3671 0.5090 0.291 Uiso 1 1 calc R . .
H40C H 0.4912 0.4345 0.5971 0.291 Uiso 1 1 calc R . .
C41 C 0.079(3) 0.423(2) 0.2756(14) 0.266(15) Uani 1 1 d . . .
H41A H 0.1115 0.4527 0.2293 0.399 Uiso 1 1 calc R . .
H41B H -0.0162 0.3767 0.2574 0.399 Uiso 1 1 calc R . .
H41C H 0.1375 0.3742 0.3002 0.399 Uiso 1 1 calc R . .
N1 N 0.8616(5) 0.8096(5) 0.3648(3) 0.0405(12) Uani 1 1 d . . .
N2 N 0.7983(5) 1.0199(4) 0.3687(3) 0.0349(11) Uani 1 1 d . . .
N3 N 0.7197(7) 1.3019(6) 0.4326(4) 0.0593(16) Uani 1 1 d . . .
N4 N 0.6942(6) 0.9162(5) 0.0683(3) 0.0398(12) Uani 1 1 d . . .
N5 N 0.9519(5) 1.0522(4) 0.1366(3) 0.0339(11) Uani 1 1 d . . .
N6 N 1.2824(7) 1.2865(6) 0.1816(5) 0.073(2) Uani 1 1 d . . .
N7 N 0.5422(5) 0.8451(5) 0.2411(3) 0.0393(12) Uani 1 1 d . . .
N8 N 0.6792(5) 0.6976(4) 0.1794(3) 0.0368(11) Uani 1 1 d . . .
N9 N 0.7606(8) 0.4374(5) 0.0797(5) 0.0672(19) Uani 1 1 d . . .
O1 O 0.7526(5) 1.1048(4) 0.2225(3) 0.0437(10) Uani 1 1 d . . .
O2 O 1.0598(4) 1.0266(4) 0.2966(3) 0.0428(11) Uani 1 1 d . . .
O3 O 0.9483(4) 0.7917(4) 0.1727(3) 0.0429(10) Uani 1 1 d . . .
O4 O 0.6631(11) 0.4171(10) 0.5674(6) 0.134(3) Uani 1 1 d . . .
H4A H 0.6807 0.3875 0.5261 0.200 Uiso 1 1 calc R . .
O5 O 0.0839(14) 0.5061(13) 0.3275(9) 0.201(6) Uani 1 1 d . . .
H5 H 0.1629 0.5273 0.3575 0.302 Uiso 1 1 d R . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Nd1 0.0312(2) 0.02888(19) 0.02805(18) 0.00371(11) 0.00571(12) -0.00009(11)
C1 0.056(4) 0.041(4) 0.046(4) 0.006(3) 0.005(3) 0.012(3)
C2 0.068(5) 0.046(4) 0.067(5) 0.015(4) 0.009(4) 0.016(4)
C3 0.077(6) 0.072(6) 0.047(4) 0.031(4) 0.009(4) 0.022(4)
C4 0.055(5) 0.071(5) 0.041(4) 0.019(4) 0.009(3) 0.017(4)
C5 0.038(4) 0.047(4) 0.035(3) 0.011(3) 0.006(3) 0.007(3)
C6 0.044(4) 0.045(4) 0.027(3) 0.004(3) 0.006(3) 0.004(3)
C7 0.068(5) 0.062(5) 0.035(4) 0.006(3) 0.014(3) 0.013(4)
C8 0.074(6) 0.072(6) 0.046(4) -0.007(4) 0.019(4) 0.023(4)
C9 0.052(4) 0.046(4) 0.046(4) -0.007(3) 0.008(3) 0.007(3)
C10 0.037(4) 0.038(4) 0.041(3) 0.003(3) 0.005(3) 0.007(3)
C11 0.041(4) 0.030(3) 0.044(4) 0.001(3) -0.002(3) 0.003(3)
C12 0.058(5) 0.039(4) 0.053(4) 0.000(3) -0.003(4) 0.008(3)
C13 0.066(5) 0.039(4) 0.074(6) -0.009(4) -0.002(4) 0.012(4)
C14 0.043(4) 0.042(4) 0.038(3) 0.000(3) -0.004(3) 0.001(3)
C15 0.053(4) 0.048(4) 0.046(4) -0.005(3) -0.009(3) 0.014(3)
C16 0.070(5) 0.067(5) 0.039(4) 0.002(4) -0.014(4) 0.021(4)
C17 0.062(5) 0.054(4) 0.035(4) 0.009(3) -0.002(3) 0.012(4)
C18 0.044(4) 0.034(3) 0.032(3) 0.004(2) 0.007(3) 0.010(3)
C19 0.045(4) 0.035(3) 0.033(3) 0.005(2) 0.015(3) 0.007(3)
C20 0.058(4) 0.050(4) 0.041(4) 0.016(3) 0.018(3) 0.004(3)
C21 0.065(5) 0.055(5) 0.057(5) 0.022(4) 0.029(4) 0.000(4)
C22 0.041(4) 0.047(4) 0.057(4) 0.010(3) 0.023(3) -0.009(3)
C23 0.031(3) 0.039(3) 0.041(3) 0.006(3) 0.010(3) 0.002(3)
C24 0.035(3) 0.039(3) 0.034(3) 0.002(3) 0.006(3) 0.001(3)
C25 0.035(4) 0.060(5) 0.060(5) 0.004(4) 0.006(3) -0.007(3)
C26 0.041(4) 0.077(6) 0.076(6) 0.010(5) 0.002(4) -0.019(4)
C27 0.043(4) 0.046(4) 0.054(4) 0.009(3) 0.015(3) 0.007(3)
C28 0.038(4) 0.063(5) 0.064(5) 0.002(4) 0.011(3) 0.014(3)
C29 0.042(4) 0.066(5) 0.075(5) 0.000(4) 0.026(4) 0.001(4)
C30 0.044(4) 0.051(5) 0.086(6) 0.002(4) 0.031(4) -0.008(3)
C31 0.033(3) 0.038(3) 0.045(4) 0.011(3) 0.007(3) 0.001(3)
C32 0.031(3) 0.033(3) 0.060(4) 0.011(3) 0.010(3) -0.002(3)
C33 0.053(5) 0.036(4) 0.097(6) -0.001(4) 0.023(4) -0.004(3)
C34 0.062(5) 0.031(4) 0.119(8) -0.004(4) 0.027(5) -0.009(4)
C35 0.061(5) 0.033(4) 0.062(5) 0.005(3) 0.019(4) 0.007(3)
C36 0.041(4) 0.032(3) 0.036(3) 0.005(3) 0.006(3) 0.003(3)
C37 0.046(4) 0.039(4) 0.039(3) 0.012(3) 0.019(3) 0.010(3)
C38 0.056(4) 0.047(4) 0.051(4) 0.008(3) 0.024(3) 0.018(3)
C39 0.078(6) 0.049(4) 0.062(5) 0.003(4) 0.029(4) 0.023(4)
C40 0.167(17) 0.36(3) 0.121(13) 0.069(16) 0.047(12) 0.167(19)
C41 0.42(4) 0.28(3) 0.20(2) 0.07(2) 0.17(3) 0.19(3)
N1 0.042(3) 0.039(3) 0.035(3) 0.006(2) 0.002(2) 0.005(2)
N2 0.038(3) 0.036(3) 0.029(2) 0.001(2) 0.008(2) 0.005(2)
N3 0.060(4) 0.050(4) 0.060(4) -0.015(3) 0.003(3) 0.014(3)
N4 0.045(3) 0.038(3) 0.034(3) 0.002(2) 0.006(2) 0.007(2)
N5 0.035(3) 0.030(3) 0.032(3) 0.002(2) 0.003(2) 0.003(2)
N6 0.052(4) 0.070(5) 0.082(5) 0.019(4) 0.017(4) -0.020(3)
N7 0.034(3) 0.038(3) 0.043(3) 0.006(2) 0.010(2) 0.003(2)
N8 0.034(3) 0.037(3) 0.036(3) 0.005(2) 0.008(2) 0.002(2)
N9 0.072(5) 0.041(4) 0.089(5) -0.005(3) 0.028(4) 0.009(3)
O1 0.055(3) 0.038(2) 0.042(2) 0.011(2) 0.014(2) 0.013(2)
O2 0.031(2) 0.051(3) 0.039(2) 0.011(2) 0.0032(19) -0.0030(19)
O3 0.037(2) 0.034(2) 0.054(3) -0.001(2) 0.012(2) 0.0015(18)
O4 0.141(8) 0.164(9) 0.099(7) -0.038(6) 0.030(6) 0.058(7)
O5 0.183(12) 0.219(15) 0.217(15) -0.041(11) 0.066(11) 0.082(11)
_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 2.422(4) . ?
Nd1 O3 2.426(4) . ?
Nd1 O2 2.437(4) . ?
Nd1 N5 2.586(5) . ?
Nd1 N2 2.632(5) . ?
Nd1 N8 2.668(5) . ?
Nd1 N4 2.699(5) . ?
Nd1 N1 2.716(5) . ?
Nd1 N7 2.804(5) . ?
C1 N1 1.331(9) . ?
C1 C2 1.377(10) . ?
C1 H1 0.9300 . ?
C2 C3 1.395(11) . ?
C2 H2 0.9300 . ?
C3 C4 1.370(11) . ?
C3 H3 0.9300 . ?
C4 C5 1.389(9) . ?
C4 H4 0.9300 . ?
C5 N1 1.356(8) . ?
C5 C6 1.501(10) . ?
C6 N2 1.338(7) . ?
C6 C7 1.413(9) . ?
C7 C8 1.371(11) . ?
C7 H7 0.9300 . ?
C8 C9 1.418(11) . ?
C8 H8 0.9300 . ?
C9 N3 1.361(10) . ?
C9 C10 1.420(9) . ?
C10 N2 1.370(8) . ?
C10 C11 1.439(9) . ?
C11 O1 1.301(8) . ?
C11 C12 1.404(10) . ?
C12 C13 1.389(11) . ?
C12 H12 0.9300 . ?
C13 N3 1.312(10) . ?
C13 H13 0.9300 . ?
C14 N4 1.356(8) . ?
C14 C15 1.389(9) . ?
C14 H14 0.9300 . ?
C15 C16 1.354(11) . ?
C15 H15 0.9300 . ?
C16 C17 1.394(11) . ?
C16 H16 0.9300 . ?
C17 C18 1.392(9) . ?
C17 H17 0.9300 . ?
C18 N4 1.353(8) . ?
C18 C19 1.484(9) . ?
C19 N5 1.323(8) . ?
C19 C20 1.433(8) . ?
C20 C21 1.368(10) . ?
C20 H20 0.9300 . ?
C21 C22 1.418(10) . ?
C21 H21 0.9300 . ?
C22 N6 1.373(9) . ?
C22 C23 1.415(8) . ?
C23 N5 1.373(8) . ?
C23 C24 1.445(9) . ?
C24 O2 1.308(7) . ?
C24 C25 1.407(9) . ?
C25 C26 1.392(10) . ?
C25 H25 0.9300 . ?
C26 N6 1.313(10) . ?
C26 H26 0.9300 . ?
C27 N7 1.334(9) . ?
C27 C28 1.389(9) . ?
C27 H27 0.9300 . ?
C28 C29 1.359(11) . ?
C28 H28 0.9300 . ?
C29 C30 1.385(11) . ?
C29 H29 0.9300 . ?
C30 C31 1.408(9) . ?
C30 H30 0.9300 . ?
C31 N7 1.358(8) . ?
C31 C32 1.475(9) . ?
C32 N8 1.343(7) . ?
C32 C33 1.410(9) . ?
C33 C34 1.330(11) . ?
C33 H33 0.9300 . ?
C34 C35 1.423(10) . ?
C34 H34 0.9300 . ?
C35 N9 1.361(9) . ?
C35 C36 1.436(9) . ?
C36 N8 1.361(8) . ?
C36 C37 1.447(9) . ?
C37 O3 1.295(8) . ?
C37 C38 1.423(9) . ?
C38 C39 1.381(10) . ?
C38 H38 0.9300 . ?
C39 N9 1.340(10) . ?
C39 H39 0.9300 . ?
C40 O4 1.394(18) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 O5 1.25(2) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
O4 H4A 0.8200 . ?
O5 H5 0.8200 . ?
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 O3 146.52(15) . . ?
O1 Nd1 O2 89.62(16) . . ?
O3 Nd1 O2 81.27(15) . . ?
O1 Nd1 N5 68.86(15) . . ?
O3 Nd1 N5 78.05(15) . . ?
O2 Nd1 N5 65.87(14) . . ?
O1 Nd1 N2 64.31(15) . . ?
O3 Nd1 N2 141.13(16) . . ?
O2 Nd1 N2 75.07(15) . . ?
N5 Nd1 N2 117.76(15) . . ?
O1 Nd1 N8 132.65(16) . . ?
O3 Nd1 N8 64.04(15) . . ?
O2 Nd1 N8 137.70(16) . . ?
N5 Nd1 N8 124.16(15) . . ?
N2 Nd1 N8 117.52(15) . . ?
O1 Nd1 N4 75.56(16) . . ?
O3 Nd1 N4 84.32(16) . . ?
O2 Nd1 N4 126.84(15) . . ?
N5 Nd1 N4 61.12(15) . . ?
N2 Nd1 N4 134.53(16) . . ?
N8 Nd1 N4 75.14(16) . . ?
O1 Nd1 N1 124.54(15) . . ?
O3 Nd1 N1 85.48(16) . . ?
O2 Nd1 N1 79.30(15) . . ?
N5 Nd1 N1 143.18(15) . . ?
N2 Nd1 N1 60.30(16) . . ?
N8 Nd1 N1 74.79(16) . . ?
N4 Nd1 N1 149.76(16) . . ?
O1 Nd1 N7 80.25(15) . . ?
O3 Nd1 N7 123.37(15) . . ?
O2 Nd1 N7 146.41(15) . . ?
N5 Nd1 N7 135.94(16) . . ?
N2 Nd1 N7 71.66(15) . . ?
N8 Nd1 N7 59.33(16) . . ?
N4 Nd1 N7 81.65(16) . . ?
N1 Nd1 N7 80.40(16) . . ?
N1 C1 C2 125.1(7) . . ?
N1 C1 H1 117.4 . . ?
C2 C1 H1 117.4 . . ?
C1 C2 C3 117.2(7) . . ?
C1 C2 H2 121.4 . . ?
C3 C2 H2 121.4 . . ?
C4 C3 C2 118.9(7) . . ?
C4 C3 H3 120.6 . . ?
C2 C3 H3 120.6 . . ?
C3 C4 C5 120.2(7) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
N1 C5 C4 121.4(6) . . ?
N1 C5 C6 116.9(5) . . ?
C4 C5 C6 121.7(6) . . ?
N2 C6 C7 121.5(6) . . ?
N2 C6 C5 115.3(5) . . ?
C7 C6 C5 123.2(6) . . ?
C8 C7 C6 119.9(7) . . ?
C8 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C7 C8 C9 120.8(7) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 H8 119.6 . . ?
N3 C9 C8 121.2(7) . . ?
N3 C9 C10 123.5(7) . . ?
C8 C9 C10 115.4(7) . . ?
N2 C10 C9 123.9(6) . . ?
N2 C10 C11 116.6(5) . . ?
C9 C10 C11 119.5(6) . . ?
O1 C11 C12 125.4(6) . . ?
O1 C11 C10 119.4(5) . . ?
C12 C11 C10 115.2(6) . . ?
C13 C12 C11 119.3(7) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
N3 C13 C12 127.5(7) . . ?
N3 C13 H13 116.2 . . ?
C12 C13 H13 116.2 . . ?
N4 C14 C15 124.7(6) . . ?
N4 C14 H14 117.6 . . ?
C15 C14 H14 117.6 . . ?
C16 C15 C14 116.6(7) . . ?
C16 C15 H15 121.7 . . ?
C14 C15 H15 121.7 . . ?
C15 C16 C17 121.0(7) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 H16 119.5 . . ?
C18 C17 C16 119.1(7) . . ?
C18 C17 H17 120.5 . . ?
C16 C17 H17 120.5 . . ?
N4 C18 C17 121.2(6) . . ?
N4 C18 C19 116.7(5) . . ?
C17 C18 C19 122.2(6) . . ?
N5 C19 C20 120.9(6) . . ?
N5 C19 C18 116.8(5) . . ?
C20 C19 C18 122.4(6) . . ?
C21 C20 C19 120.0(6) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C21 C22 119.9(6) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 H21 120.1 . . ?
N6 C22 C23 123.4(7) . . ?
N6 C22 C21 119.8(6) . . ?
C23 C22 C21 116.8(6) . . ?
N5 C23 C22 122.6(6) . . ?
N5 C23 C24 117.7(5) . . ?
C22 C23 C24 119.7(6) . . ?
O2 C24 C25 125.2(6) . . ?
O2 C24 C23 119.8(5) . . ?
C25 C24 C23 115.0(6) . . ?
C26 C25 C24 119.7(7) . . ?
C26 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
N6 C26 C25 127.2(7) . . ?
N6 C26 H26 116.4 . . ?
C25 C26 H26 116.4 . . ?
N7 C27 C28 123.8(7) . . ?
N7 C27 H27 118.1 . . ?
C28 C27 H27 118.1 . . ?
C29 C28 C27 119.2(7) . . ?
C29 C28 H28 120.4 . . ?
C27 C28 H28 120.4 . . ?
C28 C29 C30 118.6(7) . . ?
C28 C29 H29 120.7 . . ?
C30 C29 H29 120.7 . . ?
C29 C30 C31 119.7(7) . . ?
C29 C30 H30 120.1 . . ?
C31 C30 H30 120.1 . . ?
N7 C31 C30 121.1(6) . . ?
N7 C31 C32 117.4(5) . . ?
C30 C31 C32 121.5(6) . . ?
N8 C32 C33 120.7(7) . . ?
N8 C32 C31 117.1(5) . . ?
C33 C32 C31 122.3(6) . . ?
C34 C33 C32 120.7(7) . . ?
C34 C33 H33 119.6 . . ?
C32 C33 H33 119.6 . . ?
C33 C34 C35 121.8(7) . . ?
C33 C34 H34 119.1 . . ?
C35 C34 H34 119.1 . . ?
N9 C35 C34 122.2(7) . . ?
N9 C35 C36 123.3(6) . . ?
C34 C35 C36 114.4(7) . . ?
N8 C36 C35 123.2(6) . . ?
N8 C36 C37 116.4(5) . . ?
C35 C36 C37 120.3(6) . . ?
O3 C37 C38 125.6(6) . . ?
O3 C37 C36 120.3(6) . . ?
C38 C37 C36 114.1(6) . . ?
C39 C38 C37 120.0(7) . . ?
C39 C38 H38 120.0 . . ?
C37 C38 H38 120.0 . . ?
N9 C39 C38 127.6(7) . . ?
N9 C39 H39 116.2 . . ?
C38 C39 H39 116.2 . . ?
O4 C40 H40A 109.5 . . ?
O4 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
O4 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O5 C41 H41A 109.5 . . ?
O5 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
O5 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C1 N1 C5 117.1(6) . . ?
C1 N1 Nd1 121.5(4) . . ?
C5 N1 Nd1 121.4(4) . . ?
C6 N2 C10 118.5(5) . . ?
C6 N2 Nd1 126.1(4) . . ?
C10 N2 Nd1 115.4(4) . . ?
C13 N3 C9 115.0(6) . . ?
C18 N4 C14 117.3(5) . . ?
C18 N4 Nd1 120.0(4) . . ?
C14 N4 Nd1 122.6(4) . . ?
C19 N5 C23 119.7(5) . . ?
C19 N5 Nd1 125.0(4) . . ?
C23 N5 Nd1 114.6(4) . . ?
C26 N6 C22 115.0(6) . . ?
C27 N7 C31 117.5(5) . . ?
C27 N7 Nd1 122.4(4) . . ?
C31 N7 Nd1 120.1(4) . . ?
C32 N8 C36 119.1(5) . . ?
C32 N8 Nd1 125.9(4) . . ?
C36 N8 Nd1 115.0(4) . . ?
C39 N9 C35 114.6(6) . . ?
C11 O1 Nd1 123.8(4) . . ?
C24 O2 Nd1 121.2(4) . . ?
C37 O3 Nd1 124.0(4) . . ?
C40 O4 H4A 109.5 . . ?
C41 O5 H5 109.8 . . ?
_diffrn_measured_fraction_theta_max 0.973
_diffrn_reflns_theta_full        26.02
_diffrn_measured_fraction_theta_full 0.973
_refine_diff_density_max         1.060
_refine_diff_density_min         -1.105
_refine_diff_density_rms         0.191