# Supplementary Material (ESI) for New Journal of Chemistry
# This journal is (c) The Royal Society of Chemistry and The Centre National de la Recherche Scientifique, 2010


data_global
_journal_name_full               'New J.Chem.'
_journal_coden_cambridge         0440
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
loop_
_publ_author_name
A.Trifonov
M.Sinenkov
G.Fukin
A.Cherkasov
N.Ajellal
T.Roisnel
;
J.-F.Carpentier
;
_publ_contact_author_name        G.K.Fukin
_publ_contact_author_email       gera@iomc.ras.ru

data_ndnobm
_database_code_depnum_ccdc_archive 'CCDC 769020'
#TrackingRef 'total.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C71 H124 B4 Li2 N4 Nd2 O6'
_chemical_formula_weight         1475.34

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'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   12.5495(4)
_cell_length_b                   24.3646(7)
_cell_length_c                   13.2411(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 108.4120(10)
_cell_angle_gamma                90.00
_cell_volume                     3841.4(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    980
_cell_measurement_theta_min      2
_cell_measurement_theta_max      29

_exptl_crystal_description       plate
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1544
_exptl_absorpt_coefficient_mu    1.385
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8088
_exptl_absorpt_correction_T_max  0.9093
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1998a)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(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            33029
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_av_sigmaI/netI    0.0395
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.33
_diffrn_reflns_theta_max         26.00
_reflns_number_total             7548
_reflns_number_gt                5988
_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^)+(0.0362P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7548
_refine_ls_number_parameters     594
_refine_ls_number_restraints     31
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0292
_refine_ls_wR_factor_ref         0.0662
_refine_ls_wR_factor_gt          0.0622
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      1.001
_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 -0.455519(8) 0.161918(4) -0.486736(8) 0.01551(2) Uani 1 1 d . . .
O1 O -0.30673(10) 0.10328(5) -0.46696(10) 0.0171(3) Uani 1 1 d . . .
O2 O -0.57416(10) 0.22128(5) -0.45987(10) 0.0194(3) Uani 1 1 d . . .
N1 N -0.32457(13) 0.17160(6) -0.28628(12) 0.0178(4) Uani 1 1 d . . .
N2 N -0.35447(12) 0.25772(6) -0.44839(12) 0.0177(4) Uani 1 1 d . . .
B1 B -0.55966(19) 0.06474(9) -0.45288(18) 0.0210(5) Uani 1 1 d . . .
H1A H -0.4822(15) 0.0754(8) -0.3804(15) 0.022(5) Uiso 1 1 d . . .
H1B H -0.6022(19) 0.0299(10) -0.4379(18) 0.045(7) Uiso 1 1 d . . .
H1C H -0.6085(15) 0.0996(8) -0.4746(15) 0.021(5) Uiso 1 1 d . . .
H1D H -0.5287(15) 0.0594(8) -0.5299(14) 0.019(5) Uiso 1 1 d . . .
B2 B -0.52226(19) 0.16579(10) -0.69883(17) 0.0229(6) Uani 1 1 d . . .
H2A H -0.5528(19) 0.1670(9) -0.7853(18) 0.039(7) Uiso 1 1 d . . .
H2B H -0.4648(16) 0.2005(8) -0.6555(16) 0.026(6) Uiso 1 1 d . . .
H2C H -0.4779(17) 0.1264(9) -0.6694(16) 0.030(6) Uiso 1 1 d . . .
H2D H -0.5956(16) 0.1666(7) -0.6660(15) 0.018(5) Uiso 1 1 d . . .
C1 C -0.19543(15) 0.10299(7) -0.41077(14) 0.0161(4) Uani 1 1 d . . .
C2 C -0.11200(15) 0.09226(7) -0.45954(15) 0.0182(5) Uani 1 1 d . . .
C3 C -0.00084(16) 0.08857(8) -0.39263(16) 0.0219(5) Uani 1 1 d . . .
H3 H 0.0574(15) 0.0802(7) -0.4238(14) 0.013(5) Uiso 1 1 d . . .
C4 C 0.03141(16) 0.09526(8) -0.28285(16) 0.0215(5) Uani 1 1 d . . .
C5 C -0.05216(16) 0.10818(8) -0.23861(15) 0.0203(5) Uani 1 1 d D . .
H5 H -0.0332(16) 0.1128(8) -0.1650(6) 0.025(6) Uiso 1 1 d D . .
C6 C -0.16407(15) 0.11233(7) -0.30064(15) 0.0174(5) Uani 1 1 d . . .
C7 C -0.14036(16) 0.08650(8) -0.58118(15) 0.0211(5) Uani 1 1 d . . .
C8 C -0.03750(17) 0.07138(9) -0.61354(17) 0.0259(5) Uani 1 1 d . . .
H8A H 0.0234(15) 0.0995(8) -0.5902(14) 0.018(5) Uiso 1 1 d . . .
H8B H -0.0028(17) 0.0362(9) -0.5841(16) 0.032(6) Uiso 1 1 d . . .
H8C H -0.0585(17) 0.0695(9) -0.6890(17) 0.033(6) Uiso 1 1 d . . .
C9 C -0.22899(17) 0.04172(9) -0.62607(16) 0.0249(5) Uani 1 1 d . . .
H9A H -0.2398(17) 0.0355(9) -0.6997(17) 0.032(6) Uiso 1 1 d . . .
H9B H -0.2018(16) 0.0064(8) -0.5893(16) 0.027(6) Uiso 1 1 d . . .
H9C H -0.3031(15) 0.0515(7) -0.6248(14) 0.014(5) Uiso 1 1 d . . .
C10 C -0.18498(17) 0.14171(9) -0.63396(16) 0.0249(5) Uani 1 1 d . . .
H10A H -0.1288(18) 0.1697(9) -0.6017(17) 0.030(6) Uiso 1 1 d . . .
H10B H -0.2557(17) 0.1502(8) -0.6208(16) 0.022(6) Uiso 1 1 d . . .
H10C H -0.1954(17) 0.1367(9) -0.7083(18) 0.034(6) Uiso 1 1 d . . .
C11 C 0.15145(17) 0.08835(9) -0.21405(17) 0.0276(6) Uani 1 1 d . . .
H11A H 0.1801(16) 0.1220(9) -0.1742(16) 0.028(6) Uiso 1 1 d . . .
H11B H 0.195(2) 0.0803(11) -0.256(2) 0.055(8) Uiso 1 1 d . . .
H11C H 0.159(2) 0.0592(10) -0.166(2) 0.052(8) Uiso 1 1 d . . .
C12 C -0.25160(16) 0.12286(8) -0.24654(15) 0.0192(5) Uani 1 1 d D . .
H12A H -0.2133(15) 0.1254(8) -0.1706(15) 0.020(5) Uiso 1 1 d . . .
H12B H -0.2999(9) 0.0931(4) -0.2576(14) 0.012(5) Uiso 1 1 d D . .
C13 C -0.40450(17) 0.17479(9) -0.22491(15) 0.0227(5) Uani 1 1 d . . .
H13A H -0.3637(18) 0.1742(9) -0.1495(17) 0.032(6) Uiso 1 1 d . . .
H13B H -0.4538(16) 0.1427(8) -0.2392(15) 0.018(5) Uiso 1 1 d . . .
H13C H -0.4576(16) 0.2058(8) -0.2461(15) 0.021(5) Uiso 1 1 d . . .
C14 C -0.25378(16) 0.22198(8) -0.26786(15) 0.0207(5) Uani 1 1 d . . .
H14A H -0.1851 0.2147 -0.2872 0.025 Uiso 1 1 calc R . .
H14B H -0.2306 0.2317 -0.1914 0.025 Uiso 1 1 calc R . .
C15 C -0.31701(16) 0.26951(8) -0.33318(15) 0.0206(5) Uani 1 1 d . . .
H15A H -0.2702(15) 0.3018(8) -0.3160(15) 0.019(5) Uiso 1 1 d . . .
H15B H -0.3811(16) 0.2768(8) -0.3139(15) 0.020(5) Uiso 1 1 d . . .
C16 C -0.25737(16) 0.25691(8) -0.48857(16) 0.0236(5) Uani 1 1 d . . .
H16A H -0.2828(15) 0.2534(8) -0.5631(15) 0.018(5) Uiso 1 1 d . . .
H16B H -0.2090(16) 0.2278(9) -0.4583(16) 0.026(6) Uiso 1 1 d . . .
H16C H -0.2133(18) 0.2917(9) -0.4706(17) 0.039(7) Uiso 1 1 d . . .
C17 C -0.43200(16) 0.30169(8) -0.50759(15) 0.0188(5) Uani 1 1 d . . .
H17A H -0.3928(16) 0.3350(8) -0.5061(15) 0.018(5) Uiso 1 1 d . . .
H17B H -0.4644(15) 0.2922(8) -0.5815(15) 0.016(5) Uiso 1 1 d . . .
C18 C -0.53235(15) 0.31478(8) -0.47134(14) 0.0171(4) Uani 1 1 d . . .
C19 C -0.60367(16) 0.27373(8) -0.45491(14) 0.0186(5) Uani 1 1 d . . .
C20 C -0.70378(15) 0.28840(8) -0.43394(15) 0.0188(5) Uani 1 1 d . . .
C21 C -0.72738(16) 0.34452(8) -0.42981(15) 0.0210(5) Uani 1 1 d . . .
H21 H -0.7944(16) 0.3552(8) -0.4118(15) 0.020(5) Uiso 1 1 d . . .
C22 C -0.65606(16) 0.38570(8) -0.44321(14) 0.0203(5) Uani 1 1 d . . .
C23 C -0.55903(16) 0.36994(8) -0.46313(15) 0.0184(5) Uani 1 1 d . . .
H23 H -0.5091(15) 0.3955(8) -0.4728(14) 0.012(5) Uiso 1 1 d . . .
C24 C -0.78383(16) 0.24442(8) -0.41537(16) 0.0242(5) Uani 1 1 d . . .
C25 C -0.72210(19) 0.21166(10) -0.31487(18) 0.0336(6) Uani 1 1 d . . .
H25A H -0.6613(16) 0.1912(8) -0.3256(15) 0.021(5) Uiso 1 1 d . . .
H25B H -0.6916(18) 0.2348(9) -0.2512(18) 0.040(7) Uiso 1 1 d . . .
H25C H -0.770(2) 0.1879(11) -0.302(2) 0.056(8) Uiso 1 1 d . . .
C26 C -0.82342(18) 0.20542(9) -0.51079(18) 0.0281(6) Uani 1 1 d . . .
H26A H -0.8684(16) 0.2234(9) -0.5746(16) 0.027(6) Uiso 1 1 d . . .
H26B H -0.8728(17) 0.1785(9) -0.4966(16) 0.025(6) Uiso 1 1 d . . .
H26C H -0.7682(18) 0.1853(9) -0.5331(17) 0.035(6) Uiso 1 1 d . . .
C27 C -0.88845(19) 0.26942(10) -0.3978(2) 0.0375(6) Uani 1 1 d . . .
H27A H -0.9361(18) 0.2930(9) -0.4598(17) 0.037(7) Uiso 1 1 d . . .
H27B H -0.9339(18) 0.2429(9) -0.3859(17) 0.032(6) Uiso 1 1 d . . .
H27C H -0.8678(19) 0.2932(10) -0.3382(19) 0.048(8) Uiso 1 1 d . . .
C28 C -0.68600(18) 0.44559(8) -0.43940(17) 0.0279(5) Uani 1 1 d D . .
H28A H -0.7184(10) 0.4551(10) -0.3873(9) 0.071(9) Uiso 1 1 d D . .
H28B H -0.624(2) 0.4689(12) -0.415(2) 0.069(9) Uiso 1 1 d . . .
H28C H -0.7290(18) 0.4585(9) -0.5063(9) 0.080(10) Uiso 1 1 d D . .
Li1 Li -0.3684(3) 0.03134(13) -0.4493(3) 0.0238(8) Uani 1 1 d . . .
O1S O -0.28711(10) -0.00515(5) -0.32187(10) 0.0212(3) Uani 1 1 d . . .
C1S C -0.18458(17) -0.03326(9) -0.32008(17) 0.0266(5) Uani 1 1 d . . .
H1SA H -0.1241(16) -0.0106(9) -0.2862(16) 0.027(6) Uiso 1 1 d . . .
H1SB H -0.1903(19) -0.0411(10) -0.3887(19) 0.043(7) Uiso 1 1 d . . .
C2S C -0.18359(18) -0.08513(9) -0.25841(17) 0.0269(5) Uani 1 1 d . . .
H2SA H -0.1093(17) -0.0981(9) -0.2289(17) 0.030(6) Uiso 1 1 d . . .
H2SB H -0.2289(16) -0.1126(8) -0.3036(15) 0.022(5) Uiso 1 1 d . . .
C3S C -0.23738(19) -0.06638(9) -0.17530(17) 0.0307(6) Uani 1 1 d D . .
H3SA H -0.2690(11) -0.0964(5) -0.1517(14) 0.043(7) Uiso 1 1 d D . .
H3SB H -0.1832(11) -0.0465(6) -0.1232(11) 0.032(6) Uiso 1 1 d D . .
C4S C -0.32773(17) -0.02696(8) -0.23906(16) 0.0239(5) Uani 1 1 d . . .
H4SA H -0.3398(14) 0.0046(8) -0.1980(14) 0.015(5) Uiso 1 1 d . . .
H4SB H -0.3960(18) -0.0464(9) -0.2720(17) 0.035(6) Uiso 1 1 d . . .
C5S C 0.4531 0.0918 -0.0395 0.078 Uani 0.50 1 d PD A -1
H5SA H 0.4266 0.0957 -0.1171 0.118 Uiso 0.50 1 calc PR A -1
H5SB H 0.5198 0.1147 -0.0094 0.118 Uiso 0.50 1 calc PR A -1
H5SC H 0.3938 0.1034 -0.0106 0.118 Uiso 0.50 1 calc PR A -1
C6S C 0.4823 0.0330 -0.0109 0.045 Uani 0.50 1 d PDU A -1
C7S C 0.4711 -0.0063 -0.0898 0.048 Uani 0.50 1 d P A -1
H7SA H 0.4439 0.0040 -0.1626 0.058 Uiso 0.50 1 calc PR A -1
C8S C 0.4995 -0.0606 -0.0621 0.062 Uani 0.50 1 d PU A -1
H8SA H 0.4918 -0.0874 -0.1160 0.074 Uiso 0.50 1 calc PR A -1
C9S C 0.5392 -0.0757 0.0446 0.070 Uani 0.50 1 d PU A -1
H9SA H 0.5587 -0.1128 0.0635 0.084 Uiso 0.50 1 calc PR A -1
C10S C 0.5505 -0.0365 0.1235 0.056 Uani 0.50 1 d P A -1
H10D H 0.5777 -0.0468 0.1963 0.067 Uiso 0.50 1 calc PR A -1
C11S C 0.5220 0.0179 0.0957 0.048 Uani 0.50 1 d PU A -1
H11D H 0.5297 0.0447 0.1497 0.057 Uiso 0.50 1 calc PR A -1

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 0.01729(4) 0.01317(5) 0.01536(4) -0.00061(4) 0.00412(3) 0.00013(4)
O1 0.0184(6) 0.0171(6) 0.0152(6) -0.0009(5) 0.0043(5) -0.0001(5)
O2 0.0208(6) 0.0138(6) 0.0246(7) 0.0008(5) 0.0085(5) 0.0008(5)
N1 0.0208(7) 0.0162(8) 0.0166(7) -0.0011(6) 0.0060(6) 0.0009(6)
N2 0.0180(7) 0.0160(8) 0.0192(8) -0.0008(6) 0.0059(6) -0.0003(6)
B1 0.0238(10) 0.0148(11) 0.0260(11) -0.0026(9) 0.0099(9) -0.0016(9)
B2 0.0198(10) 0.0296(12) 0.0169(10) 0.0031(10) 0.0027(8) -0.0025(10)
C1 0.0179(8) 0.0101(8) 0.0190(9) 0.0015(7) 0.0041(7) -0.0001(7)
C2 0.0219(9) 0.0120(9) 0.0209(9) -0.0014(7) 0.0070(7) -0.0020(7)
C3 0.0225(9) 0.0150(9) 0.0303(10) 0.0012(8) 0.0114(8) 0.0005(8)
C4 0.0202(9) 0.0145(9) 0.0258(10) 0.0008(8) 0.0018(8) -0.0019(8)
C5 0.0237(9) 0.0174(9) 0.0173(9) -0.0015(8) 0.0029(8) 0.0009(8)
C6 0.0213(9) 0.0109(9) 0.0191(9) 0.0005(7) 0.0049(7) 0.0000(7)
C7 0.0222(9) 0.0226(10) 0.0197(9) -0.0004(8) 0.0085(8) 0.0010(8)
C8 0.0281(10) 0.0262(11) 0.0271(10) -0.0050(9) 0.0141(8) -0.0030(9)
C9 0.0252(10) 0.0287(11) 0.0227(10) -0.0059(9) 0.0103(8) -0.0029(9)
C10 0.0303(10) 0.0265(11) 0.0202(10) 0.0018(8) 0.0114(8) 0.0027(9)
C11 0.0236(10) 0.0250(11) 0.0308(11) 0.0060(9) 0.0038(9) -0.0008(9)
C12 0.0230(9) 0.0166(9) 0.0156(9) 0.0010(8) 0.0026(8) 0.0017(8)
C13 0.0223(9) 0.0274(11) 0.0189(9) -0.0034(8) 0.0070(8) 0.0018(8)
C14 0.0213(9) 0.0186(10) 0.0196(10) -0.0048(8) 0.0028(8) -0.0020(8)
C15 0.0237(9) 0.0173(10) 0.0198(9) -0.0030(8) 0.0053(8) 0.0003(8)
C16 0.0242(10) 0.0194(10) 0.0279(11) -0.0005(8) 0.0091(8) -0.0021(8)
C17 0.0247(9) 0.0113(9) 0.0204(9) 0.0016(7) 0.0070(8) -0.0005(8)
C18 0.0204(9) 0.0168(9) 0.0131(8) 0.0013(7) 0.0037(7) 0.0025(8)
C19 0.0239(9) 0.0162(9) 0.0133(9) -0.0004(7) 0.0025(8) 0.0021(8)
C20 0.0202(9) 0.0184(9) 0.0166(9) -0.0014(8) 0.0044(7) 0.0012(8)
C21 0.0219(9) 0.0246(10) 0.0169(9) -0.0027(8) 0.0067(7) 0.0052(8)
C22 0.0287(10) 0.0162(9) 0.0123(9) -0.0003(7) 0.0012(8) 0.0039(8)
C23 0.0226(9) 0.0146(9) 0.0153(9) -0.0009(8) 0.0023(7) -0.0018(8)
C24 0.0244(9) 0.0217(10) 0.0300(10) -0.0006(8) 0.0137(8) 0.0005(8)
C25 0.0374(11) 0.0347(13) 0.0340(12) 0.0085(10) 0.0187(9) -0.0029(10)
C26 0.0260(10) 0.0229(11) 0.0348(12) 0.0000(9) 0.0086(9) -0.0053(9)
C27 0.0364(11) 0.0314(13) 0.0549(14) -0.0036(11) 0.0291(10) -0.0027(10)
C28 0.0371(11) 0.0166(10) 0.0303(11) -0.0031(9) 0.0111(9) 0.0035(9)
Li1 0.0260(16) 0.0186(16) 0.0265(17) 0.0018(14) 0.0079(14) 0.0023(14)
O1S 0.0218(6) 0.0178(7) 0.0254(7) 0.0041(5) 0.0094(5) 0.0027(6)
C1S 0.0236(10) 0.0244(11) 0.0327(11) 0.0027(9) 0.0101(9) 0.0009(9)
C2S 0.0306(11) 0.0219(11) 0.0259(11) 0.0024(9) 0.0056(9) 0.0042(9)
C3S 0.0412(12) 0.0248(11) 0.0247(11) 0.0051(9) 0.0085(9) 0.0058(10)
C4S 0.0262(10) 0.0223(11) 0.0251(10) 0.0005(8) 0.0108(8) -0.0024(8)
C5S 0.036 0.072 0.109 0.016 -0.004 -0.017
C6S 0.026 0.061 0.052 -0.004 0.017 -0.013
C7S 0.035 0.078 0.041 -0.026 0.025 -0.023
C8S 0.045 0.073 0.076 -0.034 0.031 -0.015
C9S 0.057 0.069 0.090 0.002 0.033 -0.004
C10S 0.032 0.082 0.058 0.003 0.019 -0.012
C11S 0.034 0.067 0.048 -0.007 0.019 -0.009

_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 2.1840(13) . ?
Nd1 O1 2.2995(12) . ?
Nd1 N2 2.6282(15) . ?
Nd1 N1 2.6544(14) . ?
Nd1 B2 2.667(2) . ?
Nd1 B1 2.808(2) . ?
Nd1 Li1 3.350(3) . ?
Nd1 H1A 2.61(2) . ?
Nd1 H1C 2.492(19) . ?
Nd1 H2B 2.39(2) . ?
Nd1 H2C 2.50(2) . ?
Nd1 H2D 2.470(18) . ?
O1 C1 1.360(2) . ?
O1 Li1 1.960(4) . ?
O2 C19 1.338(2) . ?
N1 C13 1.479(3) . ?
N1 C14 1.489(2) . ?
N1 C12 1.490(2) . ?
N2 C15 1.476(2) . ?
N2 C16 1.476(3) . ?
N2 C17 1.492(2) . ?
B1 Li1 2.520(4) . ?
B1 Li1 2.690(4) 3_454 ?
B1 H1A 1.159(18) . ?
B1 H1B 1.05(2) . ?
B1 H1C 1.034(19) . ?
B1 H1D 1.21(2) . ?
B2 H2A 1.09(2) . ?
B2 H2B 1.142(19) . ?
B2 H2C 1.12(2) . ?
B2 H2D 1.14(2) . ?
C1 C6 1.404(3) . ?
C1 C2 1.417(3) . ?
C1 Li1 2.706(4) . ?
C2 C3 1.399(3) . ?
C2 C7 1.542(3) . ?
C3 C4 1.390(3) . ?
C3 H3 0.968(19) . ?
C4 C5 1.389(3) . ?
C4 C11 1.504(3) . ?
C5 C6 1.389(2) . ?
C5 H5 0.934(7) . ?
C6 C12 1.511(3) . ?
C7 C8 1.528(3) . ?
C7 C9 1.537(3) . ?
C7 C10 1.538(3) . ?
C8 H8A 1.000(19) . ?
C8 H8B 0.98(2) . ?
C8 H8C 0.95(2) . ?
C9 H9A 0.95(2) . ?
C9 H9B 0.99(2) . ?
C9 H9C 0.966(19) . ?
C10 H10A 0.98(2) . ?
C10 H10B 0.98(2) . ?
C10 H10C 0.96(2) . ?
C11 H11A 0.98(2) . ?
C11 H11B 0.92(3) . ?
C11 H11C 0.94(3) . ?
C12 H12A 0.970(18) . ?
C12 H12B 0.928(8) . ?
C13 H13A 0.97(2) . ?
C13 H13B 0.977(19) . ?
C13 H13C 0.987(19) . ?
C14 C15 1.512(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.964(19) . ?
C15 H15B 0.93(2) . ?
C16 H16A 0.941(19) . ?
C16 H16B 0.94(2) . ?
C16 H16C 1.00(2) . ?
C17 C18 1.516(3) . ?
C17 H17A 0.946(19) . ?
C17 H17B 0.962(18) . ?
C18 C23 1.397(3) . ?
C18 C19 1.404(3) . ?
C19 C20 1.416(3) . ?
C20 C21 1.404(3) . ?
C20 C24 1.541(3) . ?
C21 C22 1.393(3) . ?
C21 H21 0.98(2) . ?
C22 C23 1.380(3) . ?
C22 C28 1.511(3) . ?
C23 H23 0.921(19) . ?
C24 C27 1.530(3) . ?
C24 C26 1.533(3) . ?
C24 C25 1.535(3) . ?
C25 H25A 0.96(2) . ?
C25 H25B 0.99(2) . ?
C25 H25C 0.89(3) . ?
C26 H26A 0.96(2) . ?
C26 H26B 0.96(2) . ?
C26 H26C 0.97(2) . ?
C27 H27A 1.03(2) . ?
C27 H27B 0.91(2) . ?
C27 H27C 0.95(2) . ?
C28 H28A 0.934(9) . ?
C28 H28B 0.94(3) . ?
C28 H28C 0.934(9) . ?
Li1 O1S 1.895(3) . ?
Li1 B1 2.689(4) 3_454 ?
Li1 Li1 3.498(7) 3_454 ?
Li1 H1A 2.20(2) . ?
Li1 H1D 2.072(18) . ?
O1S C4S 1.448(3) . ?
O1S C1S 1.451(2) . ?
C1S C2S 1.503(3) . ?
C1S H1SA 0.932(19) . ?
C1S H1SB 0.91(2) . ?
C2S C3S 1.531(3) . ?
C2S H2SA 0.94(2) . ?
C2S H2SB 0.956(19) . ?
C3S C4S 1.522(3) . ?
C3S H3SA 0.933(9) . ?
C3S H3SB 0.937(9) . ?
C4S H4SA 0.980(19) . ?
C4S H4SB 0.95(2) . ?
C5S C6S 1.4985 . ?
C5S H5SA 0.9800 . ?
C5S H5SB 0.9800 . ?
C5S H5SC 0.9800 . ?
C6S C11S 1.3899 . ?
C6S C7S 1.3900 . ?
C7S C8S 1.3899 . ?
C7S H7SA 0.9500 . ?
C8S C9S 1.3901 . ?
C8S H8SA 0.9500 . ?
C9S C10S 1.3899 . ?
C9S H9SA 0.9500 . ?
C10S C11S 1.3901 . ?
C10S H10D 0.9500 . ?
C11S H11D 0.9500 . ?

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 O1 164.53(4) . . ?
O2 Nd1 N2 72.09(5) . . ?
O1 Nd1 N2 101.83(4) . . ?
O2 Nd1 N1 90.97(5) . . ?
O1 Nd1 N1 73.58(5) . . ?
N2 Nd1 N1 67.63(5) . . ?
O2 Nd1 B2 98.31(6) . . ?
O1 Nd1 B2 96.64(6) . . ?
N2 Nd1 B2 98.28(6) . . ?
N1 Nd1 B2 159.93(6) . . ?
O2 Nd1 B1 99.03(6) . . ?
O1 Nd1 B1 81.95(6) . . ?
N2 Nd1 B1 159.80(6) . . ?
N1 Nd1 B1 95.03(6) . . ?
B2 Nd1 B1 100.99(7) . . ?
O2 Nd1 Li1 144.31(7) . . ?
O1 Nd1 Li1 34.69(7) . . ?
N2 Nd1 Li1 134.43(6) . . ?
N1 Nd1 Li1 82.32(6) . . ?
B2 Nd1 Li1 99.72(8) . . ?
B1 Nd1 Li1 47.31(8) . . ?
O2 Nd1 H1A 103.7(4) . . ?
O1 Nd1 H1A 71.0(4) . . ?
N2 Nd1 H1A 138.4(4) . . ?
N1 Nd1 H1A 71.2(4) . . ?
B2 Nd1 H1A 123.0(4) . . ?
B1 Nd1 H1A 24.3(4) . . ?
Li1 Nd1 H1A 41.0(4) . . ?
O2 Nd1 H1C 79.3(5) . . ?
O1 Nd1 H1C 103.2(4) . . ?
N2 Nd1 H1C 149.6(5) . . ?
N1 Nd1 H1C 103.6(4) . . ?
B2 Nd1 H1C 95.6(4) . . ?
B1 Nd1 H1C 21.5(4) . . ?
Li1 Nd1 H1C 68.5(4) . . ?
H1A Nd1 H1C 40.7(6) . . ?
O2 Nd1 H2B 93.3(5) . . ?
O1 Nd1 H2B 98.5(5) . . ?
N2 Nd1 H2B 73.1(5) . . ?
N1 Nd1 H2B 137.0(5) . . ?
B2 Nd1 H2B 25.3(5) . . ?
B1 Nd1 H2B 126.3(5) . . ?
Li1 Nd1 H2B 115.4(5) . . ?
H1A Nd1 H2B 147.4(6) . . ?
H1C Nd1 H2B 119.2(6) . . ?
O2 Nd1 H2C 120.8(5) . . ?
O1 Nd1 H2C 74.6(5) . . ?
N2 Nd1 H2C 113.2(5) . . ?
N1 Nd1 H2C 147.5(5) . . ?
B2 Nd1 H2C 24.7(5) . . ?
B1 Nd1 H2C 87.0(5) . . ?
Li1 Nd1 H2C 75.3(5) . . ?
H1A Nd1 H2C 104.3(7) . . ?
H1C Nd1 H2C 89.9(7) . . ?
H2B Nd1 H2C 43.5(7) . . ?
O2 Nd1 H2D 79.1(5) . . ?
O1 Nd1 H2D 116.3(5) . . ?
N2 Nd1 H2D 107.4(4) . . ?
N1 Nd1 H2D 170.0(4) . . ?
B2 Nd1 H2D 25.2(5) . . ?
B1 Nd1 H2D 88.1(4) . . ?
Li1 Nd1 H2D 106.6(4) . . ?
H1A Nd1 H2D 112.4(6) . . ?
H1C Nd1 H2D 76.2(6) . . ?
H2B Nd1 H2D 43.5(6) . . ?
H2C Nd1 H2D 42.1(6) . . ?
C1 O1 Li1 107.85(14) . . ?
C1 O1 Nd1 136.26(11) . . ?
Li1 O1 Nd1 103.42(11) . . ?
C19 O2 Nd1 148.66(13) . . ?
C13 N1 C14 109.85(15) . . ?
C13 N1 C12 107.20(15) . . ?
C14 N1 C12 109.30(14) . . ?
C13 N1 Nd1 103.95(10) . . ?
C14 N1 Nd1 112.69(11) . . ?
C12 N1 Nd1 113.55(11) . . ?
C15 N2 C16 110.21(14) . . ?
C15 N2 C17 110.19(15) . . ?
C16 N2 C17 107.21(15) . . ?
C15 N2 Nd1 110.45(11) . . ?
C16 N2 Nd1 108.75(11) . . ?
C17 N2 Nd1 109.96(10) . . ?
Li1 B1 Li1 84.30(13) . 3_454 ?
Li1 B1 Nd1 77.70(10) . . ?
Li1 B1 Nd1 139.40(13) 3_454 . ?
Li1 B1 H1A 60.8(10) . . ?
Li1 B1 H1A 131.2(10) 3_454 . ?
Nd1 B1 H1A 68.4(10) . . ?
Li1 B1 H1B 105.8(13) . . ?
Li1 B1 H1B 43.7(13) 3_454 . ?
Nd1 B1 H1B 176.1(14) . . ?
H1A B1 H1B 111.5(15) . . ?
Li1 B1 H1C 138.4(11) . . ?
Li1 B1 H1C 120.2(10) 3_454 . ?
Nd1 B1 H1C 61.8(11) . . ?
H1A B1 H1C 108.3(14) . . ?
H1B B1 H1C 115.0(17) . . ?
Li1 B1 H1D 54.7(8) . . ?
Li1 B1 H1D 69.4(9) 3_454 . ?
Nd1 B1 H1D 70.5(9) . . ?
H1A B1 H1D 108.2(13) . . ?
H1B B1 H1D 112.9(16) . . ?
H1C B1 H1D 100.1(14) . . ?
Nd1 B2 H2A 177.7(13) . . ?
Nd1 B2 H2B 63.8(10) . . ?
H2A B2 H2B 117.7(16) . . ?
Nd1 B2 H2C 69.3(11) . . ?
H2A B2 H2C 111.3(16) . . ?
H2B B2 H2C 107.2(14) . . ?
Nd1 B2 H2D 67.7(9) . . ?
H2A B2 H2D 110.1(15) . . ?
H2B B2 H2D 104.8(14) . . ?
H2C B2 H2D 104.8(15) . . ?
O1 C1 C6 118.04(17) . . ?
O1 C1 C2 122.06(16) . . ?
C6 C1 C2 119.88(16) . . ?
O1 C1 Li1 43.58(10) . . ?
C6 C1 Li1 104.20(14) . . ?
C2 C1 Li1 117.35(14) . . ?
C3 C2 C1 117.10(17) . . ?
C3 C2 C7 120.69(18) . . ?
C1 C2 C7 122.19(16) . . ?
C4 C3 C2 123.87(19) . . ?
C4 C3 H3 117.5(10) . . ?
C2 C3 H3 118.7(10) . . ?
C5 C4 C3 117.28(17) . . ?
C5 C4 C11 121.00(18) . . ?
C3 C4 C11 121.71(19) . . ?
C6 C5 C4 121.61(18) . . ?
C6 C5 H5 119.0(12) . . ?
C4 C5 H5 119.4(12) . . ?
C5 C6 C1 120.12(18) . . ?
C5 C6 C12 118.87(17) . . ?
C1 C6 C12 120.85(16) . . ?
C8 C7 C9 107.01(17) . . ?
C8 C7 C10 107.59(17) . . ?
C9 C7 C10 109.27(15) . . ?
C8 C7 C2 112.22(15) . . ?
C9 C7 C2 111.62(16) . . ?
C10 C7 C2 109.01(16) . . ?
C7 C8 H8A 112.2(12) . . ?
C7 C8 H8B 114.0(13) . . ?
H8A C8 H8B 106.0(16) . . ?
C7 C8 H8C 109.1(13) . . ?
H8A C8 H8C 106.8(17) . . ?
H8B C8 H8C 108.4(18) . . ?
C7 C9 H9A 111.2(13) . . ?
C7 C9 H9B 109.3(11) . . ?
H9A C9 H9B 106.2(18) . . ?
C7 C9 H9C 113.7(11) . . ?
H9A C9 H9C 103.3(16) . . ?
H9B C9 H9C 112.9(16) . . ?
C7 C10 H10A 107.6(12) . . ?
C7 C10 H10B 108.9(12) . . ?
H10A C10 H10B 110.2(17) . . ?
C7 C10 H10C 105.5(14) . . ?
H10A C10 H10C 112.5(19) . . ?
H10B C10 H10C 111.9(17) . . ?
C4 C11 H11A 111.1(12) . . ?
C4 C11 H11B 109.3(15) . . ?
H11A C11 H11B 109(2) . . ?
C4 C11 H11C 111.4(15) . . ?
H11A C11 H11C 108.9(19) . . ?
H11B C11 H11C 107(2) . . ?
N1 C12 C6 115.18(16) . . ?
N1 C12 H12A 111.3(12) . . ?
C6 C12 H12A 107.8(12) . . ?
N1 C12 H12B 105.7(8) . . ?
C6 C12 H12B 109.2(10) . . ?
H12A C12 H12B 107.4(16) . . ?
N1 C13 H13A 109.7(14) . . ?
N1 C13 H13B 110.4(12) . . ?
H13A C13 H13B 106.5(17) . . ?
N1 C13 H13C 113.5(12) . . ?
H13A C13 H13C 113.3(17) . . ?
H13B C13 H13C 103.1(16) . . ?
N1 C14 C15 111.07(15) . . ?
N1 C14 H14A 109.4 . . ?
C15 C14 H14A 109.4 . . ?
N1 C14 H14B 109.4 . . ?
C15 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
N2 C15 C14 112.37(16) . . ?
N2 C15 H15A 112.0(12) . . ?
C14 C15 H15A 108.6(11) . . ?
N2 C15 H15B 107.4(11) . . ?
C14 C15 H15B 109.3(12) . . ?
H15A C15 H15B 107.1(17) . . ?
N2 C16 H16A 109.5(12) . . ?
N2 C16 H16B 110.6(13) . . ?
H16A C16 H16B 109.8(17) . . ?
N2 C16 H16C 111.1(14) . . ?
H16A C16 H16C 107.9(17) . . ?
H16B C16 H16C 107.8(17) . . ?
N2 C17 C18 116.98(16) . . ?
N2 C17 H17A 110.9(11) . . ?
C18 C17 H17A 106.9(13) . . ?
N2 C17 H17B 111.0(11) . . ?
C18 C17 H17B 104.2(11) . . ?
H17A C17 H17B 106.1(16) . . ?
C23 C18 C19 119.52(18) . . ?
C23 C18 C17 118.05(17) . . ?
C19 C18 C17 122.19(17) . . ?
O2 C19 C18 118.22(18) . . ?
O2 C19 C20 121.83(17) . . ?
C18 C19 C20 119.95(17) . . ?
C21 C20 C19 117.70(18) . . ?
C21 C20 C24 121.00(18) . . ?
C19 C20 C24 121.30(17) . . ?
C22 C21 C20 123.01(19) . . ?
C22 C21 H21 118.3(12) . . ?
C20 C21 H21 118.5(12) . . ?
C23 C22 C21 117.73(18) . . ?
C23 C22 C28 121.26(18) . . ?
C21 C22 C28 120.98(19) . . ?
C22 C23 C18 122.03(18) . . ?
C22 C23 H23 121.3(12) . . ?
C18 C23 H23 116.7(12) . . ?
C27 C24 C26 107.55(17) . . ?
C27 C24 C25 107.32(19) . . ?
C26 C24 C25 109.61(17) . . ?
C27 C24 C20 112.41(17) . . ?
C26 C24 C20 110.95(17) . . ?
C25 C24 C20 108.90(16) . . ?
C24 C25 H25A 110.5(12) . . ?
C24 C25 H25B 113.4(13) . . ?
H25A C25 H25B 108.2(17) . . ?
C24 C25 H25C 108.3(16) . . ?
H25A C25 H25C 108(2) . . ?
H25B C25 H25C 108(2) . . ?
C24 C26 H26A 112.9(13) . . ?
C24 C26 H26B 108.9(12) . . ?
H26A C26 H26B 104.3(17) . . ?
C24 C26 H26C 119.2(13) . . ?
H26A C26 H26C 104.0(18) . . ?
H26B C26 H26C 106.4(19) . . ?
C24 C27 H27A 114.4(13) . . ?
C24 C27 H27B 111.1(14) . . ?
H27A C27 H27B 107.4(18) . . ?
C24 C27 H27C 110.4(14) . . ?
H27A C27 H27C 105.1(19) . . ?
H27B C27 H27C 108(2) . . ?
C22 C28 H28A 115.8(15) . . ?
C22 C28 H28B 114.0(17) . . ?
H28A C28 H28B 96(2) . . ?
C22 C28 H28C 111.6(14) . . ?
H28A C28 H28C 111.1(17) . . ?
H28B C28 H28C 107(2) . . ?
O1S Li1 O1 113.82(17) . . ?
O1S Li1 B1 114.22(18) . . ?
O1 Li1 B1 96.82(14) . . ?
O1S Li1 B1 91.43(14) . 3_454 ?
O1 Li1 B1 143.70(19) . 3_454 ?
B1 Li1 B1 95.70(13) . 3_454 ?
O1S Li1 C1 87.73(13) . . ?
O1 Li1 C1 28.57(7) . . ?
B1 Li1 C1 119.85(14) . . ?
B1 Li1 C1 141.21(16) 3_454 . ?
O1S Li1 Nd1 129.52(15) . . ?
O1 Li1 Nd1 41.89(8) . . ?
B1 Li1 Nd1 54.99(8) . . ?
B1 Li1 Nd1 135.33(12) 3_454 . ?
C1 Li1 Nd1 67.66(8) . . ?
O1S Li1 Li1 108.34(18) . 3_454 ?
O1 Li1 Li1 134.84(19) . 3_454 ?
B1 Li1 Li1 49.91(10) . 3_454 ?
B1 Li1 Li1 45.79(9) 3_454 3_454 ?
C1 Li1 Li1 163.30(18) . 3_454 ?
Nd1 Li1 Li1 97.67(13) . 3_454 ?
O1S Li1 H1A 95.6(5) . . ?
O1 Li1 H1A 86.9(5) . . ?
B1 Li1 H1A 27.4(5) . . ?
B1 Li1 H1A 117.5(5) 3_454 . ?
C1 Li1 H1A 101.2(5) . . ?
Nd1 Li1 H1A 51.3(5) . . ?
Li1 Li1 H1A 73.4(5) 3_454 . ?
O1S Li1 H1D 140.9(6) . . ?
O1 Li1 H1D 90.0(6) . . ?
B1 Li1 H1D 28.4(5) . . ?
B1 Li1 H1D 85.2(5) 3_454 . ?
C1 Li1 H1D 118.3(6) . . ?
Nd1 Li1 H1D 52.6(5) . . ?
Li1 Li1 H1D 45.7(5) 3_454 . ?
H1A Li1 H1D 53.2(7) . . ?
C4S O1S C1S 109.69(14) . . ?
C4S O1S Li1 128.81(16) . . ?
C1S O1S Li1 117.48(16) . . ?
O1S C1S C2S 105.13(17) . . ?
O1S C1S H1SA 108.2(13) . . ?
C2S C1S H1SA 111.8(13) . . ?
O1S C1S H1SB 107.1(15) . . ?
C2S C1S H1SB 110.5(15) . . ?
H1SA C1S H1SB 114(2) . . ?
C1S C2S C3S 102.11(17) . . ?
C1S C2S H2SA 110.1(13) . . ?
C3S C2S H2SA 113.8(14) . . ?
C1S C2S H2SB 110.3(12) . . ?
C3S C2S H2SB 110.4(13) . . ?
H2SA C2S H2SB 109.8(17) . . ?
C4S C3S C2S 102.12(17) . . ?
C4S C3S H3SA 111.1(9) . . ?
C2S C3S H3SA 109.7(11) . . ?
C4S C3S H3SB 108.8(10) . . ?
C2S C3S H3SB 107.6(11) . . ?
H3SA C3S H3SB 116.5(15) . . ?
O1S C4S C3S 105.83(17) . . ?
O1S C4S H4SA 106.6(11) . . ?
C3S C4S H4SA 113.9(10) . . ?
O1S C4S H4SB 108.4(14) . . ?
C3S C4S H4SB 110.2(13) . . ?
H4SA C4S H4SB 111.6(17) . . ?
C6S C5S H5SA 109.5 . . ?
C6S C5S H5SB 109.5 . . ?
H5SA C5S H5SB 109.5 . . ?
C6S C5S H5SC 109.5 . . ?
H5SA C5S H5SC 109.5 . . ?
H5SB C5S H5SC 109.5 . . ?
C11S C6S C7S 120.0 . . ?
C11S C6S C5S 119.4 . . ?
C7S C6S C5S 120.6 . . ?
C8S C7S C6S 120.0 . . ?
C8S C7S H7SA 120.0 . . ?
C6S C7S H7SA 120.0 . . ?
C7S C8S C9S 120.0 . . ?
C7S C8S H8SA 120.0 . . ?
C9S C8S H8SA 120.0 . . ?
C10S C9S C8S 120.0 . . ?
C10S C9S H9SA 120.0 . . ?
C8S C9S H9SA 120.0 . . ?
C9S C10S C11S 120.0 . . ?
C9S C10S H10D 120.0 . . ?
C11S C10S H10D 120.0 . . ?
C6S C11S C10S 120.0 . . ?
C6S C11S H11D 120.0 . . ?
C10S C11S H11D 120.0 . . ?

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
O2 Nd1 O1 C1 -37.3(3) . . . . ?
N2 Nd1 O1 C1 27.74(17) . . . . ?
N1 Nd1 O1 C1 -34.41(16) . . . . ?
B2 Nd1 O1 C1 127.67(17) . . . . ?
B1 Nd1 O1 C1 -132.11(17) . . . . ?
Li1 Nd1 O1 C1 -134.8(2) . . . . ?
O2 Nd1 O1 Li1 97.5(2) . . . . ?
N2 Nd1 O1 Li1 162.57(12) . . . . ?
N1 Nd1 O1 Li1 100.42(12) . . . . ?
B2 Nd1 O1 Li1 -97.50(12) . . . . ?
B1 Nd1 O1 Li1 2.72(12) . . . . ?
O1 Nd1 O2 C19 86.8(3) . . . . ?
N2 Nd1 O2 C19 17.9(2) . . . . ?
N1 Nd1 O2 C19 83.9(2) . . . . ?
B2 Nd1 O2 C19 -78.2(2) . . . . ?
B1 Nd1 O2 C19 179.2(2) . . . . ?
Li1 Nd1 O2 C19 162.1(2) . . . . ?
O2 Nd1 N1 C13 39.95(11) . . . . ?
O1 Nd1 N1 C13 -139.27(12) . . . . ?
N2 Nd1 N1 C13 110.10(12) . . . . ?
B2 Nd1 N1 C13 157.82(18) . . . . ?
B1 Nd1 N1 C13 -59.20(12) . . . . ?
Li1 Nd1 N1 C13 -104.88(13) . . . . ?
O2 Nd1 N1 C14 -78.95(12) . . . . ?
O1 Nd1 N1 C14 101.84(13) . . . . ?
N2 Nd1 N1 C14 -8.79(12) . . . . ?
B2 Nd1 N1 C14 38.9(2) . . . . ?
B1 Nd1 N1 C14 -178.09(13) . . . . ?
Li1 Nd1 N1 C14 136.23(14) . . . . ?
O2 Nd1 N1 C12 156.09(13) . . . . ?
O1 Nd1 N1 C12 -23.13(12) . . . . ?
N2 Nd1 N1 C12 -133.76(13) . . . . ?
B2 Nd1 N1 C12 -86.0(2) . . . . ?
B1 Nd1 N1 C12 56.94(13) . . . . ?
Li1 Nd1 N1 C12 11.26(13) . . . . ?
O2 Nd1 N2 C15 78.43(12) . . . . ?
O1 Nd1 N2 C15 -86.84(12) . . . . ?
N1 Nd1 N2 C15 -20.33(11) . . . . ?
B2 Nd1 N2 C15 174.54(12) . . . . ?
B1 Nd1 N2 C15 12.1(2) . . . . ?
Li1 Nd1 N2 C15 -73.04(15) . . . . ?
O2 Nd1 N2 C16 -160.51(12) . . . . ?
O1 Nd1 N2 C16 34.22(12) . . . . ?
N1 Nd1 N2 C16 100.74(12) . . . . ?
B2 Nd1 N2 C16 -64.40(12) . . . . ?
B1 Nd1 N2 C16 133.13(17) . . . . ?
Li1 Nd1 N2 C16 48.03(15) . . . . ?
O2 Nd1 N2 C17 -43.40(12) . . . . ?
O1 Nd1 N2 C17 151.33(12) . . . . ?
N1 Nd1 N2 C17 -142.15(13) . . . . ?
B2 Nd1 N2 C17 52.72(13) . . . . ?
B1 Nd1 N2 C17 -109.76(18) . . . . ?
Li1 Nd1 N2 C17 165.14(13) . . . . ?
O2 Nd1 B1 Li1 -166.49(9) . . . . ?
O1 Nd1 B1 Li1 -2.11(9) . . . . ?
N2 Nd1 B1 Li1 -104.53(17) . . . . ?
N1 Nd1 B1 Li1 -74.71(10) . . . . ?
B2 Nd1 B1 Li1 93.14(10) . . . . ?
O2 Nd1 B1 Li1 127.75(16) . . . 3_454 ?
O1 Nd1 B1 Li1 -67.87(17) . . . 3_454 ?
N2 Nd1 B1 Li1 -170.29(14) . . . 3_454 ?
N1 Nd1 B1 Li1 -140.47(16) . . . 3_454 ?
B2 Nd1 B1 Li1 27.38(18) . . . 3_454 ?
Li1 Nd1 B1 Li1 -65.76(19) . . . 3_454 ?
Li1 O1 C1 C6 -81.0(2) . . . . ?
Nd1 O1 C1 C6 52.6(2) . . . . ?
Li1 O1 C1 C2 97.4(2) . . . . ?
Nd1 O1 C1 C2 -129.08(16) . . . . ?
Nd1 O1 C1 Li1 133.6(2) . . . . ?
O1 C1 C2 C3 -174.90(16) . . . . ?
C6 C1 C2 C3 3.4(3) . . . . ?
Li1 C1 C2 C3 -124.57(17) . . . . ?
O1 C1 C2 C7 6.9(3) . . . . ?
C6 C1 C2 C7 -174.77(17) . . . . ?
Li1 C1 C2 C7 57.2(2) . . . . ?
C1 C2 C3 C4 -0.6(3) . . . . ?
C7 C2 C3 C4 177.64(18) . . . . ?
C2 C3 C4 C5 -2.2(3) . . . . ?
C2 C3 C4 C11 177.19(18) . . . . ?
C3 C4 C5 C6 2.3(3) . . . . ?
C11 C4 C5 C6 -177.15(18) . . . . ?
C4 C5 C6 C1 0.5(3) . . . . ?
C4 C5 C6 C12 176.05(17) . . . . ?
O1 C1 C6 C5 174.94(16) . . . . ?
C2 C1 C6 C5 -3.5(3) . . . . ?
Li1 C1 C6 C5 130.33(17) . . . . ?
O1 C1 C6 C12 -0.5(3) . . . . ?
C2 C1 C6 C12 -178.91(17) . . . . ?
Li1 C1 C6 C12 -45.1(2) . . . . ?
C3 C2 C7 C8 5.5(3) . . . . ?
C1 C2 C7 C8 -176.33(17) . . . . ?
C3 C2 C7 C9 125.65(19) . . . . ?
C1 C2 C7 C9 -56.2(2) . . . . ?
C3 C2 C7 C10 -113.5(2) . . . . ?
C1 C2 C7 C10 64.6(2) . . . . ?
C13 N1 C12 C6 179.56(15) . . . . ?
C14 N1 C12 C6 -61.4(2) . . . . ?
Nd1 N1 C12 C6 65.35(17) . . . . ?
C5 C6 C12 N1 125.06(18) . . . . ?
C1 C6 C12 N1 -59.4(2) . . . . ?
C13 N1 C14 C15 -78.66(19) . . . . ?
C12 N1 C14 C15 163.98(16) . . . . ?
Nd1 N1 C14 C15 36.73(19) . . . . ?
C16 N2 C15 C14 -71.2(2) . . . . ?
C17 N2 C15 C14 170.66(16) . . . . ?
Nd1 N2 C15 C14 48.97(18) . . . . ?
N1 C14 C15 N2 -58.9(2) . . . . ?
C15 N2 C17 C18 -53.3(2) . . . . ?
C16 N2 C17 C18 -173.29(15) . . . . ?
Nd1 N2 C17 C18 68.64(17) . . . . ?
N2 C17 C18 C23 136.30(17) . . . . ?
N2 C17 C18 C19 -49.2(2) . . . . ?
Nd1 O2 C19 C18 -1.7(3) . . . . ?
Nd1 O2 C19 C20 178.22(14) . . . . ?
C23 C18 C19 O2 -177.87(16) . . . . ?
C17 C18 C19 O2 7.7(3) . . . . ?
C23 C18 C19 C20 2.2(3) . . . . ?
C17 C18 C19 C20 -172.18(16) . . . . ?
O2 C19 C20 C21 179.72(16) . . . . ?
C18 C19 C20 C21 -0.4(3) . . . . ?
O2 C19 C20 C24 0.2(3) . . . . ?
C18 C19 C20 C24 -179.91(16) . . . . ?
C19 C20 C21 C22 -1.3(3) . . . . ?
C24 C20 C21 C22 178.22(17) . . . . ?
C20 C21 C22 C23 1.1(3) . . . . ?
C20 C21 C22 C28 179.24(17) . . . . ?
C21 C22 C23 C18 0.9(3) . . . . ?
C28 C22 C23 C18 -177.28(17) . . . . ?
C19 C18 C23 C22 -2.5(3) . . . . ?
C17 C18 C23 C22 172.13(16) . . . . ?
C21 C20 C24 C27 2.4(3) . . . . ?
C19 C20 C24 C27 -178.10(18) . . . . ?
C21 C20 C24 C26 122.86(19) . . . . ?
C19 C20 C24 C26 -57.6(2) . . . . ?
C21 C20 C24 C25 -116.4(2) . . . . ?
C19 C20 C24 C25 63.1(2) . . . . ?
C1 O1 Li1 O1S 25.7(2) . . . . ?
Nd1 O1 Li1 O1S -123.33(16) . . . . ?
C1 O1 Li1 B1 145.97(14) . . . . ?
Nd1 O1 Li1 B1 -3.03(13) . . . . ?
C1 O1 Li1 B1 -104.7(3) . . . 3_454 ?
Nd1 O1 Li1 B1 106.4(3) . . . 3_454 ?
Nd1 O1 Li1 C1 -149.00(15) . . . . ?
C1 O1 Li1 Nd1 149.00(15) . . . . ?
C1 O1 Li1 Li1 -176.8(3) . . . 3_454 ?
Nd1 O1 Li1 Li1 34.2(3) . . . 3_454 ?
Li1 B1 Li1 O1S -94.15(18) 3_454 . . . ?
Nd1 B1 Li1 O1S 122.46(16) . . . . ?
Li1 B1 Li1 O1 145.86(19) 3_454 . . . ?
Nd1 B1 Li1 O1 2.47(11) . . . . ?
Li1 B1 Li1 B1 0.0 3_454 . . 3_454 ?
Nd1 B1 Li1 B1 -143.39(12) . . . 3_454 ?
Li1 B1 Li1 C1 163.8(2) 3_454 . . . ?
Nd1 B1 Li1 C1 20.44(14) . . . . ?
Li1 B1 Li1 Nd1 143.39(12) 3_454 . . . ?
Nd1 B1 Li1 Li1 -143.39(12) . . . 3_454 ?
O1 C1 Li1 O1S -156.6(2) . . . . ?
C6 C1 Li1 O1S -40.69(17) . . . . ?
C2 C1 Li1 O1S 94.50(17) . . . . ?
C6 C1 Li1 O1 115.94(19) . . . . ?
C2 C1 Li1 O1 -108.9(2) . . . . ?
O1 C1 Li1 B1 -39.85(16) . . . . ?
C6 C1 Li1 B1 76.10(19) . . . . ?
C2 C1 Li1 B1 -148.71(17) . . . . ?
O1 C1 Li1 B1 113.9(3) . . . 3_454 ?
C6 C1 Li1 B1 -130.2(2) . . . 3_454 ?
C2 C1 Li1 B1 5.0(3) . . . 3_454 ?
O1 C1 Li1 Nd1 -21.83(11) . . . . ?
C6 C1 Li1 Nd1 94.11(12) . . . . ?
C2 C1 Li1 Nd1 -130.70(14) . . . . ?
O1 C1 Li1 Li1 8.0(6) . . . 3_454 ?
C6 C1 Li1 Li1 124.0(7) . . . 3_454 ?
C2 C1 Li1 Li1 -100.8(7) . . . 3_454 ?
O2 Nd1 Li1 O1S -70.8(2) . . . . ?
O1 Nd1 Li1 O1S 82.2(2) . . . . ?
N2 Nd1 Li1 O1S 58.0(2) . . . . ?
N1 Nd1 Li1 O1S 10.06(19) . . . . ?
B2 Nd1 Li1 O1S 169.8(2) . . . . ?
B1 Nd1 Li1 O1S -94.1(2) . . . . ?
O2 Nd1 Li1 O1 -153.04(9) . . . . ?
N2 Nd1 Li1 O1 -24.23(16) . . . . ?
N1 Nd1 Li1 O1 -72.17(10) . . . . ?
B2 Nd1 Li1 O1 87.63(11) . . . . ?
B1 Nd1 Li1 O1 -176.33(16) . . . . ?
O2 Nd1 Li1 B1 23.29(15) . . . . ?
O1 Nd1 Li1 B1 176.33(16) . . . . ?
N2 Nd1 Li1 B1 152.10(9) . . . . ?
N1 Nd1 Li1 B1 104.16(9) . . . . ?
B2 Nd1 Li1 B1 -96.04(10) . . . . ?
O2 Nd1 Li1 B1 80.9(2) . . . 3_454 ?
O1 Nd1 Li1 B1 -126.1(3) . . . 3_454 ?
N2 Nd1 Li1 B1 -150.32(16) . . . 3_454 ?
N1 Nd1 Li1 B1 161.7(2) . . . 3_454 ?
B2 Nd1 Li1 B1 -38.5(2) . . . 3_454 ?
B1 Nd1 Li1 B1 57.6(2) . . . 3_454 ?
O2 Nd1 Li1 C1 -137.59(9) . . . . ?
O1 Nd1 Li1 C1 15.45(8) . . . . ?
N2 Nd1 Li1 C1 -8.79(13) . . . . ?
N1 Nd1 Li1 C1 -56.72(8) . . . . ?
B2 Nd1 Li1 C1 103.07(9) . . . . ?
B1 Nd1 Li1 C1 -160.88(13) . . . . ?
O2 Nd1 Li1 Li1 50.70(19) . . . 3_454 ?
O1 Nd1 Li1 Li1 -156.3(2) . . . 3_454 ?
N2 Nd1 Li1 Li1 179.51(8) . . . 3_454 ?
N1 Nd1 Li1 Li1 131.58(14) . . . 3_454 ?
B2 Nd1 Li1 Li1 -68.63(14) . . . 3_454 ?
B1 Nd1 Li1 Li1 27.41(11) . . . 3_454 ?
O1 Li1 O1S C4S 125.3(2) . . . . ?
B1 Li1 O1S C4S 15.4(3) . . . . ?
B1 Li1 O1S C4S -81.5(2) 3_454 . . . ?
C1 Li1 O1S C4S 137.29(16) . . . . ?
Nd1 Li1 O1S C4S 79.0(2) . . . . ?
Li1 Li1 O1S C4S -38.1(3) 3_454 . . . ?
O1 Li1 O1S C1S -79.8(2) . . . . ?
B1 Li1 O1S C1S 170.29(14) . . . . ?
B1 Li1 O1S C1S 73.39(17) 3_454 . . . ?
C1 Li1 O1S C1S -67.81(16) . . . . ?
Nd1 Li1 O1S C1S -126.09(19) . . . . ?
Li1 Li1 O1S C1S 116.79(19) 3_454 . . . ?
C4S O1S C1S C2S 18.2(2) . . . . ?
Li1 O1S C1S C2S -141.23(17) . . . . ?
O1S C1S C2S C3S -34.95(19) . . . . ?
C1S C2S C3S C4S 38.0(2) . . . . ?
C1S O1S C4S C3S 6.4(2) . . . . ?
Li1 O1S C4S C3S 162.88(18) . . . . ?
C2S C3S C4S O1S -27.8(2) . . . . ?
C11S C6S C7S C8S 0.0 . . . . ?
C5S C6S C7S C8S 179.4 . . . . ?
C6S C7S C8S C9S 0.0 . . . . ?
C7S C8S C9S C10S 0.0 . . . . ?
C8S C9S C10S C11S 0.0 . . . . ?
C7S C6S C11S C10S 0.0 . . . . ?
C5S C6S C11S C10S -179.4 . . . . ?
C9S C10S C11S C6S 0.0 . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.297
_refine_diff_density_min         -0.428
_refine_diff_density_rms         0.086

_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.
;


# Attachment '- (2) ndbhm (refine special details).cif'

data_ndbhm
_database_code_depnum_ccdc_archive 'CCDC 769021'
#TrackingRef '- (2) ndbhm (refine special details).cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C74 H122 Li N4 Nd O4'
_chemical_formula_weight         1282.94

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'
O O 0.0106 0.0060 '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'
Li Li -0.0003 0.0001 '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           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   15.0652(8)
_cell_length_b                   18.9200(10)
_cell_length_c                   26.4699(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.5490(10)
_cell_angle_gamma                90.00
_cell_volume                     7537.3(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(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          0.35
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.131
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2756
_exptl_absorpt_coefficient_mu    0.734
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7831
_exptl_absorpt_correction_T_max  0.8853
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1998a)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(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            53289
_diffrn_reflns_av_R_equivalents  0.0847
_diffrn_reflns_av_sigmaI/netI    0.0666
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.15
_diffrn_reflns_theta_max         24.00
_reflns_number_total             11788
_reflns_number_gt                8170
_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.

The quality of diffraction data did not allow to refine the coordinates
and anisotropic displacement parameters of carbon atoms in the solvate
molecule of hexane. Therefore, the geometry of this hexane molecule was
fixed by DFIX and ISOR instructions. The coordinates of carbon atoms and
their anisotropic displacement parameters were "frozen" in the final
refinement.
;

_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^)+(0.1425P)^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         11788
_refine_ls_number_parameters     762
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.1127
_refine_ls_R_factor_gt           0.0717
_refine_ls_wR_factor_ref         0.2125
_refine_ls_wR_factor_gt          0.1863
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.078
_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 0.397617(16) -0.209874(13) 0.076680(9) 0.01703(7) Uani 1 1 d . . .
Li1 Li 0.2886(6) -0.3199(4) 0.0120(3) 0.025(2) Uani 1 1 d . . .
O1A O 0.3318(2) -0.22521(17) -0.00356(12) 0.0214(8) Uani 1 1 d . . .
O2A O 0.3417(2) -0.32383(17) 0.08348(12) 0.0215(8) Uani 1 1 d . . .
O1B O 0.2892(2) -0.14398(17) 0.11299(12) 0.0201(8) Uani 1 1 d . . .
O2B O 0.5356(2) -0.22288(17) 0.04791(12) 0.0208(8) Uani 1 1 d . . .
N1A N 0.1634(3) -0.2900(2) 0.03244(15) 0.0225(10) Uani 1 1 d . . .
N2A N 0.2228(3) -0.3963(2) -0.03775(16) 0.0260(11) Uani 1 1 d . . .
N1B N 0.4684(2) -0.0836(2) 0.08434(14) 0.0164(9) Uani 1 1 d . . .
N2B N 0.4858(3) -0.1861(2) 0.16785(15) 0.0217(10) Uani 1 1 d . . .
C1A C 0.2761(3) -0.2079(2) -0.04344(18) 0.0194(12) Uani 1 1 d . . .
C2A C 0.3051(3) -0.2007(3) -0.09258(18) 0.0208(12) Uani 1 1 d . . .
C3A C 0.2406(3) -0.1828(3) -0.13042(18) 0.0239(13) Uani 1 1 d . . .
H3AA H 0.2596 -0.1770 -0.1639 0.029 Uiso 1 1 calc R . .
C4A C 0.1509(3) -0.1731(3) -0.12227(19) 0.0247(13) Uani 1 1 d . . .
C5A C 0.1245(3) -0.1817(3) -0.07294(18) 0.0227(13) Uani 1 1 d . . .
H5AA H 0.0638 -0.1750 -0.0658 0.027 Uiso 1 1 calc R . .
C6A C 0.1847(3) -0.2000(3) -0.03392(19) 0.0226(13) Uani 1 1 d . . .
C7A C 0.1526(3) -0.2139(3) 0.01834(19) 0.0210(12) Uani 1 1 d . . .
H7AA H 0.1867 -0.1843 0.0432 0.025 Uiso 1 1 calc R . .
H7AB H 0.0892 -0.2006 0.0195 0.025 Uiso 1 1 calc R . .
C8A C 0.1609(3) -0.3005(3) 0.08776(19) 0.0243(13) Uani 1 1 d . . .
H8AA H 0.0985 -0.2994 0.0979 0.029 Uiso 1 1 calc R . .
H8AB H 0.1931 -0.2613 0.1053 0.029 Uiso 1 1 calc R . .
C9A C 0.2022(3) -0.3694(3) 0.10382(18) 0.0199(12) Uani 1 1 d . . .
C10A C 0.1499(3) -0.4259(3) 0.12005(18) 0.0247(13) Uani 1 1 d . . .
H10A H 0.0882 -0.4184 0.1237 0.030 Uiso 1 1 calc R . .
C11A C 0.1847(4) -0.4919(3) 0.13094(19) 0.0290(14) Uani 1 1 d . A .
C12A C 0.2763(3) -0.4994(3) 0.12706(18) 0.0231(12) Uani 1 1 d . . .
H12A H 0.3017 -0.5443 0.1347 0.028 Uiso 1 1 calc R . .
C13A C 0.3334(3) -0.4451(3) 0.11256(18) 0.0220(12) Uani 1 1 d . . .
C14A C 0.2955(3) -0.3786(2) 0.10023(19) 0.0217(12) Uani 1 1 d . . .
C15A C 0.4016(3) -0.2141(3) -0.10644(19) 0.0253(13) Uani 1 1 d . . .
C16A C 0.4295(4) -0.2898(3) -0.0946(2) 0.0369(16) Uani 1 1 d . . .
H16A H 0.4111 -0.3026 -0.0607 0.055 Uiso 1 1 calc R . .
H16B H 0.4942 -0.2939 -0.0958 0.055 Uiso 1 1 calc R . .
H16C H 0.4012 -0.3218 -0.1196 0.055 Uiso 1 1 calc R . .
C17A C 0.4642(4) -0.1637(3) -0.0774(2) 0.0324(14) Uani 1 1 d . . .
H17A H 0.4592 -0.1712 -0.0410 0.049 Uiso 1 1 calc R . .
H17B H 0.4481 -0.1148 -0.0859 0.049 Uiso 1 1 calc R . .
H17C H 0.5254 -0.1728 -0.0866 0.049 Uiso 1 1 calc R . .
C18A C 0.4150(4) -0.2037(4) -0.1636(2) 0.0453(18) Uani 1 1 d . . .
H18A H 0.3985 -0.1553 -0.1733 0.068 Uiso 1 1 calc R . .
H18B H 0.3776 -0.2372 -0.1830 0.068 Uiso 1 1 calc R . .
H18C H 0.4775 -0.2118 -0.1706 0.068 Uiso 1 1 calc R . .
C19A C 0.0815(4) -0.1544(3) -0.1640(2) 0.0317(14) Uani 1 1 d . . .
C20B C 0.2199(4) 0.1305(3) 0.2524(2) 0.0297(14) Uani 1 1 d . . .
H20A H 0.2320 0.0935 0.2776 0.045 Uiso 1 1 calc R . .
H20B H 0.1597 0.1246 0.2375 0.045 Uiso 1 1 calc R . .
H20C H 0.2250 0.1770 0.2686 0.045 Uiso 1 1 calc R . .
C20A C 0.1196(4) -0.1568(4) -0.2167(2) 0.0421(17) Uani 1 1 d . . .
H20D H 0.1490 -0.2023 -0.2216 0.063 Uiso 1 1 calc R . .
H20E H 0.1628 -0.1185 -0.2199 0.063 Uiso 1 1 calc R . .
H20F H 0.0713 -0.1510 -0.2425 0.063 Uiso 1 1 calc R . .
C21A C 0.0035(4) -0.2054(4) -0.1631(2) 0.0461(18) Uani 1 1 d . . .
H21A H 0.0250 -0.2539 -0.1667 0.069 Uiso 1 1 calc R . .
H21B H -0.0391 -0.1944 -0.1911 0.069 Uiso 1 1 calc R . .
H21C H -0.0257 -0.2007 -0.1309 0.069 Uiso 1 1 calc R . .
C22A C 0.0490(5) -0.0785(4) -0.1557(3) 0.053(2) Uani 1 1 d . . .
H22A H 0.0268 -0.0742 -0.1216 0.079 Uiso 1 1 calc R . .
H22B H 0.0011 -0.0674 -0.1807 0.079 Uiso 1 1 calc R . .
H22C H 0.0984 -0.0455 -0.1596 0.079 Uiso 1 1 calc R . .
C23A C 0.0998(3) -0.3352(3) 0.00349(19) 0.0247(13) Uani 1 1 d . . .
H23A H 0.0794 -0.3105 -0.0279 0.030 Uiso 1 1 calc R . .
H23B H 0.0474 -0.3441 0.0238 0.030 Uiso 1 1 calc R . .
C24A C 0.1422(4) -0.4053(3) -0.0100(2) 0.0362(15) Uani 1 1 d . . .
H24A H 0.1566 -0.4320 0.0214 0.043 Uiso 1 1 calc R . .
H24B H 0.0989 -0.4334 -0.0308 0.043 Uiso 1 1 calc R . .
C25A C 0.2021(4) -0.3728(3) -0.0898(2) 0.0361(15) Uani 1 1 d . . .
H25A H 0.1621 -0.4070 -0.1068 0.054 Uiso 1 1 calc R . .
H25B H 0.2571 -0.3694 -0.1080 0.054 Uiso 1 1 calc R . .
H25C H 0.1732 -0.3264 -0.0893 0.054 Uiso 1 1 calc R . .
C26A C 0.2693(4) -0.4643(3) -0.0407(2) 0.0422(17) Uani 1 1 d . . .
H26A H 0.2308 -0.4987 -0.0586 0.063 Uiso 1 1 calc R . .
H26B H 0.2842 -0.4815 -0.0064 0.063 Uiso 1 1 calc R . .
H26C H 0.3240 -0.4580 -0.0589 0.063 Uiso 1 1 calc R . .
C27A C 0.1264(4) -0.5548(3) 0.1444(2) 0.0323(14) Uani 1 1 d . . .
C28A C 0.1190(8) -0.6038(6) 0.1017(5) 0.041(3) Uani 0.513(6) 1 d P A 1
H28A H 0.1786 -0.6182 0.0923 0.062 Uiso 0.513(6) 1 calc PR A 1
H28B H 0.0884 -0.5805 0.0729 0.062 Uiso 0.513(6) 1 calc PR A 1
H28C H 0.0853 -0.6456 0.1113 0.062 Uiso 0.513(6) 1 calc PR A 1
C29A C 0.0257(8) -0.5292(6) 0.1536(5) 0.042(3) Uani 0.513(6) 1 d P A 1
H29A H 0.0272 -0.4842 0.1719 0.062 Uiso 0.513(6) 1 calc PR A 1
H29B H -0.0045 -0.5649 0.1734 0.062 Uiso 0.513(6) 1 calc PR A 1
H29C H -0.0065 -0.5230 0.1209 0.062 Uiso 0.513(6) 1 calc PR A 1
C30A C 0.1587(8) -0.5880(7) 0.1916(5) 0.051(4) Uani 0.513(6) 1 d P A 1
H30A H 0.2224 -0.5978 0.1900 0.077 Uiso 0.513(6) 1 calc PR A 1
H30B H 0.1266 -0.6323 0.1965 0.077 Uiso 0.513(6) 1 calc PR A 1
H30C H 0.1487 -0.5560 0.2199 0.077 Uiso 0.513(6) 1 calc PR A 1
C28C C 0.0668(8) -0.5718(6) 0.1015(5) 0.033(3) Uani 0.487(6) 1 d P A 2
H28D H 0.1016 -0.5826 0.0721 0.050 Uiso 0.487(6) 1 calc PR A 2
H28E H 0.0278 -0.5314 0.0938 0.050 Uiso 0.487(6) 1 calc PR A 2
H28F H 0.0306 -0.6130 0.1097 0.050 Uiso 0.487(6) 1 calc PR A 2
C29C C 0.0805(8) -0.5418(7) 0.1910(5) 0.044(4) Uani 0.487(6) 1 d P A 2
H29D H 0.1242 -0.5303 0.2183 0.065 Uiso 0.487(6) 1 calc PR A 2
H29E H 0.0474 -0.5842 0.2001 0.065 Uiso 0.487(6) 1 calc PR A 2
H29F H 0.0392 -0.5022 0.1859 0.065 Uiso 0.487(6) 1 calc PR A 2
C30C C 0.1842(7) -0.6260(6) 0.1530(5) 0.035(3) Uani 0.487(6) 1 d P A 2
H30D H 0.2238 -0.6321 0.1250 0.052 Uiso 0.487(6) 1 calc PR A 2
H30E H 0.1442 -0.6668 0.1545 0.052 Uiso 0.487(6) 1 calc PR A 2
H30F H 0.2196 -0.6224 0.1849 0.052 Uiso 0.487(6) 1 calc PR A 2
C31A C 0.4337(3) -0.4576(2) 0.11163(18) 0.0203(12) Uani 1 1 d . . .
C32A C 0.4616(4) -0.5332(3) 0.1264(2) 0.0345(15) Uani 1 1 d . . .
H32A H 0.4423 -0.5436 0.1605 0.052 Uiso 1 1 calc R . .
H32B H 0.5264 -0.5374 0.1258 0.052 Uiso 1 1 calc R . .
H32C H 0.4338 -0.5667 0.1023 0.052 Uiso 1 1 calc R . .
C33A C 0.4675(3) -0.4448(3) 0.0576(2) 0.0286(14) Uani 1 1 d . . .
H33A H 0.4558 -0.3957 0.0475 0.043 Uiso 1 1 calc R . .
H33B H 0.4365 -0.4767 0.0335 0.043 Uiso 1 1 calc R . .
H33C H 0.5316 -0.4538 0.0576 0.043 Uiso 1 1 calc R . .
C34A C 0.4822(3) -0.4080(3) 0.1494(2) 0.0264(13) Uani 1 1 d . . .
H34A H 0.4595 -0.4152 0.1831 0.040 Uiso 1 1 calc R . .
H34B H 0.4720 -0.3589 0.1389 0.040 Uiso 1 1 calc R . .
H34C H 0.5460 -0.4182 0.1502 0.040 Uiso 1 1 calc R . .
C1B C 0.2792(3) -0.0803(2) 0.13469(18) 0.0171(11) Uani 1 1 d . . .
C2B C 0.2194(3) -0.0668(3) 0.17294(18) 0.0198(12) Uani 1 1 d . . .
C3B C 0.2226(3) 0.0001(3) 0.19612(19) 0.0216(12) Uani 1 1 d . . .
H3BA H 0.1834 0.0087 0.2226 0.026 Uiso 1 1 calc R . .
C4B C 0.2795(3) 0.0546(3) 0.18297(19) 0.0222(12) Uani 1 1 d . . .
C5B C 0.3321(3) 0.0407(3) 0.14290(18) 0.0215(12) Uani 1 1 d . . .
H5BA H 0.3699 0.0770 0.1315 0.026 Uiso 1 1 calc R . .
C6B C 0.3323(3) -0.0239(2) 0.11862(18) 0.0175(11) Uani 1 1 d . . .
C7B C 0.3910(3) -0.0338(3) 0.0755(2) 0.0267(13) Uani 1 1 d . . .
H7BA H 0.4147 0.0131 0.0662 0.032 Uiso 1 1 calc R . .
H7BB H 0.3543 -0.0513 0.0462 0.032 Uiso 1 1 calc R . .
C8B C 0.5234(3) -0.0738(3) 0.03997(18) 0.0201(12) Uani 1 1 d . . .
H8BA H 0.5380 -0.0229 0.0376 0.024 Uiso 1 1 calc R . .
H8BB H 0.4864 -0.0860 0.0094 0.024 Uiso 1 1 calc R . .
C9B C 0.6092(3) -0.1149(3) 0.03824(18) 0.0202(12) Uani 1 1 d . . .
C10B C 0.6872(3) -0.0755(3) 0.03007(18) 0.0200(12) Uani 1 1 d . . .
H10B H 0.6850 -0.0254 0.0306 0.024 Uiso 1 1 calc R . .
C11B C 0.7661(3) -0.1092(3) 0.02136(19) 0.0237(13) Uani 1 1 d . . .
C12B C 0.7658(3) -0.1817(3) 0.0214(2) 0.0251(13) Uani 1 1 d . . .
H12B H 0.8199 -0.2052 0.0148 0.030 Uiso 1 1 calc R . .
C13B C 0.6916(4) -0.2237(3) 0.0304(2) 0.0267(13) Uani 1 1 d . . .
C14B C 0.6101(3) -0.1887(3) 0.03911(18) 0.0180(12) Uani 1 1 d . . .
C15B C 0.1480(3) -0.1203(3) 0.18700(18) 0.0209(12) Uani 1 1 d . . .
C16B C 0.1884(4) -0.1911(3) 0.2039(2) 0.0277(14) Uani 1 1 d . . .
H16D H 0.2255 -0.2095 0.1775 0.042 Uiso 1 1 calc R . .
H16E H 0.1407 -0.2248 0.2100 0.042 Uiso 1 1 calc R . .
H16F H 0.2248 -0.1843 0.2352 0.042 Uiso 1 1 calc R . .
C17B C 0.0841(3) -0.1300(3) 0.1413(2) 0.0297(14) Uani 1 1 d . . .
H17D H 0.1173 -0.1458 0.1123 0.044 Uiso 1 1 calc R . .
H17E H 0.0547 -0.0850 0.1332 0.044 Uiso 1 1 calc R . .
H17F H 0.0394 -0.1656 0.1490 0.044 Uiso 1 1 calc R . .
C18B C 0.0923(4) -0.0952(3) 0.2313(2) 0.0293(14) Uani 1 1 d . . .
H18D H 0.0624 -0.0508 0.2221 0.044 Uiso 1 1 calc R . .
H18E H 0.1314 -0.0879 0.2614 0.044 Uiso 1 1 calc R . .
H18F H 0.0477 -0.1312 0.2384 0.044 Uiso 1 1 calc R . .
C19B C 0.2871(3) 0.1251(3) 0.2108(2) 0.0258(13) Uani 1 1 d . . .
C21B C 0.3795(4) 0.1303(3) 0.2349(2) 0.0387(16) Uani 1 1 d . . .
H21D H 0.3862 0.0958 0.2624 0.058 Uiso 1 1 calc R . .
H21E H 0.3892 0.1780 0.2485 0.058 Uiso 1 1 calc R . .
H21F H 0.4232 0.1204 0.2095 0.058 Uiso 1 1 calc R . .
C22B C 0.2692(4) 0.1856(3) 0.1733(2) 0.0361(15) Uani 1 1 d . . .
H22D H 0.3148 0.1856 0.1480 0.054 Uiso 1 1 calc R . .
H22E H 0.2707 0.2308 0.1915 0.054 Uiso 1 1 calc R . .
H22F H 0.2105 0.1792 0.1564 0.054 Uiso 1 1 calc R . .
C23B C 0.5205(3) -0.0675(3) 0.13209(17) 0.0200(12) Uani 1 1 d . . .
H23C H 0.5162 -0.0163 0.1393 0.024 Uiso 1 1 calc R . .
H23D H 0.5838 -0.0788 0.1276 0.024 Uiso 1 1 calc R . .
C24B C 0.4880(3) -0.1092(3) 0.17712(18) 0.0240(13) Uani 1 1 d . . .
H24C H 0.5276 -0.0993 0.2071 0.029 Uiso 1 1 calc R . .
H24D H 0.4276 -0.0929 0.1847 0.029 Uiso 1 1 calc R . .
C25B C 0.4368(3) -0.2193(3) 0.20836(19) 0.0252(13) Uani 1 1 d . . .
H25D H 0.4676 -0.2099 0.2411 0.038 Uiso 1 1 calc R . .
H25E H 0.4335 -0.2704 0.2027 0.038 Uiso 1 1 calc R . .
H25F H 0.3766 -0.1997 0.2084 0.038 Uiso 1 1 calc R . .
C26B C 0.5771(3) -0.2139(3) 0.1697(2) 0.0260(13) Uani 1 1 d . . .
H26D H 0.6074 -0.2004 0.2018 0.039 Uiso 1 1 calc R . .
H26E H 0.6094 -0.1942 0.1416 0.039 Uiso 1 1 calc R . .
H26F H 0.5755 -0.2655 0.1669 0.039 Uiso 1 1 calc R . .
C27B C 0.8506(3) -0.0666(3) 0.0103(2) 0.0258(13) Uani 1 1 d . . .
C28B C 0.8369(4) 0.0123(3) 0.0109(2) 0.0386(16) Uani 1 1 d . . .
H28G H 0.8170 0.0267 0.0441 0.058 Uiso 1 1 calc R . .
H28H H 0.7919 0.0254 -0.0152 0.058 Uiso 1 1 calc R . .
H28I H 0.8930 0.0361 0.0043 0.058 Uiso 1 1 calc R . .
C29B C 0.9236(4) -0.0874(3) 0.0502(2) 0.0381(16) Uani 1 1 d . . .
H29G H 0.9040 -0.0755 0.0840 0.057 Uiso 1 1 calc R . .
H29H H 0.9783 -0.0615 0.0438 0.057 Uiso 1 1 calc R . .
H29I H 0.9347 -0.1383 0.0483 0.057 Uiso 1 1 calc R . .
C30B C 0.8813(4) -0.0865(3) -0.0424(2) 0.0416(17) Uani 1 1 d . . .
H30G H 0.8349 -0.0740 -0.0679 0.062 Uiso 1 1 calc R . .
H30H H 0.8925 -0.1375 -0.0437 0.062 Uiso 1 1 calc R . .
H30I H 0.9360 -0.0608 -0.0491 0.062 Uiso 1 1 calc R . .
C31B C 0.6989(4) -0.3039(3) 0.0291(2) 0.0358(16) Uani 1 1 d . . .
C32B C 0.7938(4) -0.3292(3) 0.0194(3) 0.0445(18) Uani 1 1 d . . .
H32D H 0.8111 -0.3126 -0.0138 0.067 Uiso 1 1 calc R . .
H32E H 0.7957 -0.3810 0.0203 0.067 Uiso 1 1 calc R . .
H32F H 0.8351 -0.3102 0.0457 0.067 Uiso 1 1 calc R . .
C33B C 0.6365(4) -0.3329(3) -0.0135(2) 0.0348(15) Uani 1 1 d . . .
H33D H 0.6537 -0.3135 -0.0460 0.052 Uiso 1 1 calc R . .
H33E H 0.5753 -0.3190 -0.0073 0.052 Uiso 1 1 calc R . .
H33F H 0.6408 -0.3845 -0.0143 0.052 Uiso 1 1 calc R . .
C34B C 0.6737(4) -0.3355(3) 0.0801(2) 0.0327(15) Uani 1 1 d . . .
H34D H 0.6115 -0.3242 0.0861 0.049 Uiso 1 1 calc R . .
H34E H 0.7121 -0.3154 0.1073 0.049 Uiso 1 1 calc R . .
H34F H 0.6813 -0.3869 0.0793 0.049 Uiso 1 1 calc R . .
C1S C 0.8367 -0.1965 0.1821 0.050 Uani 1 1 d D D .
H1SA H 0.8435 -0.1887 0.1466 0.075 Uiso 1 1 d . . .
H1SB H 0.8906 -0.2160 0.1969 0.075 Uiso 1 1 d . . .
H1SC H 0.7886 -0.2289 0.1866 0.075 Uiso 1 1 d . . .
C2S C 0.8177 -0.1309 0.2061 0.050 Uani 1 1 d D . .
H2SA H 0.7669 -0.1139 0.1866 0.060 Uiso 0.50 1 d P B 1
H2SB H 0.8660 -0.1013 0.1966 0.060 Uiso 0.50 1 d P C 1
C3S C 0.8010 -0.1065 0.2560 0.050 Uani 0.50 1 d PD D 1
H3SC H 0.8573 -0.1103 0.2742 0.060 Uiso 0.50 1 d P E 1
H3SD H 0.7641 -0.1424 0.2698 0.060 Uiso 0.50 1 d P F 1
H4SA H 0.7793 -0.0468 0.3084 0.060 Uiso 0.50 1 d P G 1
H4SB H 0.8093 -0.0102 0.2614 0.060 Uiso 0.50 1 d P H 1
H2SC H 0.8543 -0.1014 0.1861 0.060 Uiso 0.50 1 d P I 2
H2SD H 0.8535 -0.1384 0.2366 0.060 Uiso 0.50 1 d P J 2
C3S' C 0.7626 -0.0762 0.2250 0.050 Uani 0.50 1 d PD D 2
H3SA H 0.7033 -0.0944 0.2206 0.060 Uiso 0.50 1 d P K 2
H3SB H 0.7665 -0.0386 0.2008 0.060 Uiso 0.50 1 d P L 2
H4SC H 0.7591 -0.0763 0.2991 0.060 Uiso 0.50 1 d P M 2
H4SD H 0.8205 -0.0182 0.2785 0.060 Uiso 0.50 1 d P N 2
C4S C 0.7643 -0.0414 0.2730 0.050 Uani 1 1 d D . .
C5S C 0.6948 0.0095 0.2770 0.050 Uani 1 1 d D D .
H5SA H 0.6853 0.0237 0.2423 0.060 Uiso 1 1 d . . .
H5SB H 0.6450 -0.0204 0.2834 0.060 Uiso 1 1 d . . .
C6S C 0.6714 0.0726 0.3029 0.050 Uani 1 1 d D . .
H6SA H 0.6130 0.0875 0.2914 0.075 Uiso 1 1 d . . .
H6SB H 0.6719 0.0636 0.3386 0.075 Uiso 1 1 d . . .
H6SC H 0.7135 0.1091 0.2962 0.075 Uiso 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Nd1 0.01556(13) 0.01510(13) 0.02068(13) -0.00089(11) 0.00383(10) -0.00022(11)
Li1 0.023(4) 0.020(4) 0.034(5) -0.002(4) 0.001(4) -0.006(4)
O1A 0.0208(17) 0.0225(18) 0.0209(17) 0.0006(14) 0.0012(14) -0.0021(14)
O2A 0.0208(17) 0.0194(17) 0.0251(17) 0.0025(15) 0.0114(14) 0.0026(14)
O1B 0.0163(16) 0.0210(18) 0.0231(17) -0.0005(14) 0.0019(14) 0.0004(14)
O2B 0.0189(17) 0.0210(18) 0.0226(17) -0.0050(14) 0.0040(14) -0.0049(14)
N1A 0.022(2) 0.024(2) 0.022(2) -0.0048(18) 0.0041(17) -0.0013(18)
N2A 0.027(2) 0.024(2) 0.027(2) -0.0055(19) 0.0041(19) -0.0033(19)
N1B 0.0155(19) 0.016(2) 0.018(2) -0.0024(16) 0.0003(16) 0.0001(16)
N2B 0.025(2) 0.019(2) 0.022(2) 0.0003(17) 0.0047(18) -0.0019(18)
C1A 0.018(2) 0.017(2) 0.024(2) -0.002(2) 0.001(2) -0.006(2)
C2A 0.024(2) 0.021(3) 0.018(2) -0.007(2) 0.000(2) -0.003(2)
C3A 0.034(3) 0.023(3) 0.015(2) -0.005(2) 0.006(2) -0.005(2)
C4A 0.031(3) 0.018(3) 0.025(3) -0.004(2) 0.000(2) 0.000(2)
C5A 0.025(3) 0.017(2) 0.026(3) -0.002(2) 0.001(2) 0.005(2)
C6A 0.026(3) 0.016(2) 0.026(3) -0.007(2) 0.001(2) 0.000(2)
C7A 0.018(2) 0.021(3) 0.024(3) -0.001(2) 0.004(2) 0.002(2)
C8A 0.022(2) 0.027(3) 0.025(3) -0.004(2) 0.005(2) -0.002(2)
C9A 0.017(2) 0.021(2) 0.022(2) -0.002(2) 0.004(2) -0.006(2)
C10A 0.026(3) 0.030(3) 0.018(2) -0.003(2) 0.004(2) -0.010(2)
C11A 0.039(3) 0.032(3) 0.016(2) -0.002(2) 0.000(2) -0.011(3)
C12A 0.029(3) 0.022(3) 0.018(2) 0.001(2) 0.004(2) -0.005(2)
C13A 0.028(3) 0.020(3) 0.018(2) -0.004(2) 0.007(2) -0.007(2)
C14A 0.028(3) 0.013(2) 0.025(3) -0.004(2) 0.009(2) -0.004(2)
C15A 0.028(3) 0.023(3) 0.026(3) -0.001(2) 0.009(2) 0.002(2)
C16A 0.019(3) 0.038(3) 0.055(4) -0.004(3) 0.010(3) 0.001(2)
C17A 0.028(3) 0.035(3) 0.035(3) 0.001(3) 0.008(2) -0.007(2)
C18A 0.037(3) 0.072(5) 0.029(3) -0.003(3) 0.013(3) 0.003(3)
C19A 0.039(3) 0.030(3) 0.026(3) 0.000(2) -0.003(2) 0.008(3)
C20B 0.034(3) 0.024(3) 0.033(3) -0.010(2) 0.012(2) 0.002(2)
C20A 0.041(3) 0.056(4) 0.029(3) 0.003(3) -0.006(3) 0.009(3)
C21A 0.045(4) 0.065(4) 0.027(3) -0.004(3) -0.003(3) 0.006(3)
C22A 0.063(4) 0.051(4) 0.043(4) 0.000(3) -0.012(3) 0.027(3)
C23A 0.019(2) 0.031(3) 0.024(3) -0.005(2) 0.003(2) -0.004(2)
C24A 0.038(3) 0.034(3) 0.037(3) -0.008(3) 0.006(3) -0.014(3)
C25A 0.040(3) 0.035(3) 0.033(3) -0.010(3) 0.005(3) -0.006(3)
C26A 0.044(3) 0.028(3) 0.053(4) -0.015(3) -0.004(3) 0.000(3)
C27A 0.031(3) 0.038(3) 0.028(3) 0.009(2) 0.003(2) -0.017(3)
C28A 0.043(7) 0.025(6) 0.056(8) 0.006(6) 0.007(6) -0.008(5)
C29A 0.039(6) 0.028(6) 0.058(8) -0.001(6) 0.007(6) -0.016(5)
C30A 0.040(7) 0.054(8) 0.059(8) 0.022(7) -0.012(6) -0.021(6)
C28C 0.025(6) 0.026(6) 0.047(7) 0.016(5) -0.004(5) -0.013(5)
C29C 0.046(7) 0.042(7) 0.045(7) -0.006(6) 0.020(6) -0.025(6)
C30C 0.019(5) 0.040(7) 0.046(7) 0.007(6) 0.011(5) -0.019(5)
C31A 0.024(2) 0.014(2) 0.025(3) 0.004(2) 0.009(2) 0.000(2)
C32A 0.031(3) 0.024(3) 0.049(4) 0.005(3) 0.009(3) 0.002(2)
C33A 0.027(3) 0.028(3) 0.031(3) 0.002(2) 0.015(2) -0.001(2)
C34A 0.022(3) 0.027(3) 0.030(3) 0.001(2) 0.006(2) 0.005(2)
C1B 0.017(2) 0.012(2) 0.022(2) 0.002(2) 0.000(2) 0.0024(19)
C2B 0.018(2) 0.021(3) 0.020(2) 0.006(2) 0.002(2) 0.002(2)
C3B 0.021(2) 0.022(3) 0.023(3) 0.003(2) 0.009(2) 0.006(2)
C4B 0.028(3) 0.017(2) 0.023(3) 0.001(2) 0.006(2) 0.003(2)
C5B 0.019(2) 0.019(2) 0.027(3) 0.011(2) 0.005(2) -0.001(2)
C6B 0.016(2) 0.015(2) 0.022(2) -0.001(2) 0.003(2) 0.0088(19)
C7B 0.027(3) 0.019(3) 0.034(3) 0.007(2) 0.002(2) 0.006(2)
C8B 0.015(2) 0.020(3) 0.025(3) -0.001(2) 0.007(2) -0.003(2)
C9B 0.018(2) 0.022(3) 0.021(2) 0.005(2) 0.008(2) 0.000(2)
C10B 0.018(2) 0.017(2) 0.025(3) 0.002(2) 0.004(2) 0.000(2)
C11B 0.022(2) 0.026(3) 0.023(3) 0.002(2) 0.003(2) 0.002(2)
C12B 0.013(2) 0.028(3) 0.035(3) 0.000(2) 0.008(2) 0.001(2)
C13B 0.026(3) 0.022(3) 0.033(3) -0.001(2) 0.006(2) 0.004(2)
C14B 0.015(2) 0.021(2) 0.019(2) 0.001(2) 0.0064(19) -0.002(2)
C15B 0.023(2) 0.022(3) 0.019(2) 0.001(2) 0.006(2) 0.005(2)
C16B 0.029(3) 0.017(3) 0.037(3) 0.005(2) 0.005(2) -0.002(2)
C17B 0.023(3) 0.028(3) 0.038(3) 0.000(3) 0.002(2) -0.003(2)
C18B 0.029(3) 0.030(3) 0.030(3) 0.000(2) 0.013(2) -0.002(2)
C19B 0.026(3) 0.020(3) 0.032(3) 0.002(2) 0.017(2) 0.004(2)
C21B 0.041(3) 0.031(3) 0.045(3) -0.016(3) 0.007(3) -0.003(3)
C22B 0.048(3) 0.015(3) 0.047(3) -0.006(2) 0.017(3) 0.003(3)
C23B 0.022(2) 0.021(3) 0.018(2) -0.001(2) 0.004(2) -0.003(2)
C24B 0.026(3) 0.028(3) 0.018(2) -0.003(2) 0.002(2) -0.005(2)
C25B 0.021(2) 0.032(3) 0.024(3) 0.005(2) 0.006(2) -0.001(2)
C26B 0.019(2) 0.030(3) 0.028(3) 0.001(2) 0.002(2) 0.004(2)
C27B 0.013(2) 0.022(3) 0.043(3) 0.000(2) 0.005(2) -0.005(2)
C28B 0.029(3) 0.027(3) 0.060(4) -0.001(3) 0.004(3) -0.006(3)
C29B 0.021(3) 0.043(3) 0.050(4) 0.006(3) 0.000(3) -0.006(3)
C30B 0.035(3) 0.044(4) 0.047(4) 0.002(3) 0.014(3) -0.011(3)
C31B 0.026(3) 0.026(3) 0.056(4) -0.003(3) 0.011(3) 0.001(2)
C32B 0.037(3) 0.027(3) 0.071(4) 0.005(3) 0.021(3) 0.006(3)
C33B 0.041(3) 0.027(3) 0.038(3) -0.002(3) 0.015(3) -0.001(3)
C34B 0.033(3) 0.018(3) 0.048(3) 0.008(2) 0.011(3) 0.010(2)
C1S 0.050 0.050 0.050 0.000 0.002 0.000
C2S 0.050 0.050 0.050 0.000 0.002 0.000
C3S 0.050 0.050 0.050 0.000 0.002 0.000
C3S' 0.050 0.050 0.050 0.000 0.002 0.000
C4S 0.050 0.050 0.050 0.000 0.002 0.000
C5S 0.050 0.050 0.050 0.000 0.002 0.000
C6S 0.050 0.050 0.050 0.000 0.002 0.000

_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 O2B 2.259(3) . ?
Nd1 O1B 2.299(3) . ?
Nd1 O1A 2.322(3) . ?
Nd1 O2A 2.325(3) . ?
Nd1 N1B 2.621(4) . ?
Nd1 N2B 2.740(4) . ?
Nd1 Li1 3.117(8) . ?
Li1 O1A 1.956(9) . ?
Li1 O2A 2.023(9) . ?
Li1 N1A 2.064(9) . ?
Li1 N2A 2.165(9) . ?
Li1 C1A 2.580(10) . ?
Li1 C14A 2.584(10) . ?
Li1 C24A 2.774(10) . ?
O1A C1A 1.359(6) . ?
O2A C14A 1.335(6) . ?
O1B C1B 1.347(6) . ?
O2B C14B 1.325(6) . ?
N1A C23A 1.473(6) . ?
N1A C8A 1.480(6) . ?
N1A C7A 1.495(6) . ?
N2A C24A 1.457(7) . ?
N2A C26A 1.468(7) . ?
N2A C25A 1.468(7) . ?
N1B C8B 1.478(6) . ?
N1B C23B 1.489(6) . ?
N1B C7B 1.509(6) . ?
N2B C25B 1.470(6) . ?
N2B C26B 1.472(6) . ?
N2B C24B 1.476(7) . ?
C1A C2A 1.397(7) . ?
C1A C6A 1.418(7) . ?
C2A C3A 1.406(7) . ?
C2A C15A 1.535(7) . ?
C3A C4A 1.391(7) . ?
C4A C5A 1.392(7) . ?
C4A C19A 1.528(7) . ?
C5A C6A 1.388(7) . ?
C6A C7A 1.509(7) . ?
C8A C9A 1.497(7) . ?
C9A C10A 1.407(7) . ?
C9A C14A 1.424(7) . ?
C10A C11A 1.379(8) . ?
C11A C12A 1.396(7) . ?
C11A C27A 1.531(8) . ?
C12A C13A 1.405(7) . ?
C13A C14A 1.414(7) . ?
C13A C31A 1.531(7) . ?
C15A C16A 1.523(8) . ?
C15A C17A 1.524(7) . ?
C15A C18A 1.547(8) . ?
C19A C21A 1.520(9) . ?
C19A C20A 1.534(8) . ?
C19A C22A 1.537(9) . ?
C20B C19B 1.530(7) . ?
C23A C24A 1.521(8) . ?
C27A C28C 1.451(13) . ?
C27A C28A 1.462(13) . ?
C27A C30A 1.462(14) . ?
C27A C29C 1.462(13) . ?
C27A C30C 1.615(13) . ?
C27A C29A 1.622(13) . ?
C31A C34A 1.531(7) . ?
C31A C32A 1.535(7) . ?
C31A C33A 1.560(7) . ?
C1B C2B 1.408(7) . ?
C1B C6B 1.410(7) . ?
C2B C3B 1.407(7) . ?
C2B C15B 1.534(7) . ?
C3B C4B 1.394(7) . ?
C4B C5B 1.378(7) . ?
C4B C19B 1.527(7) . ?
C5B C6B 1.382(7) . ?
C6B C7B 1.486(7) . ?
C8B C9B 1.512(7) . ?
C9B C14B 1.397(7) . ?
C9B C10B 1.414(7) . ?
C10B C11B 1.377(7) . ?
C11B C12B 1.373(7) . ?
C11B C27B 1.546(7) . ?
C12B C13B 1.400(7) . ?
C13B C14B 1.425(7) . ?
C13B C31B 1.521(7) . ?
C15B C17B 1.523(7) . ?
C15B C16B 1.530(7) . ?
C15B C18B 1.546(7) . ?
C19B C21B 1.509(8) . ?
C19B C22B 1.532(8) . ?
C23B C24B 1.527(7) . ?
C27B C28B 1.507(8) . ?
C27B C30B 1.534(8) . ?
C27B C29B 1.543(8) . ?
C31B C33B 1.535(8) . ?
C31B C34B 1.540(8) . ?
C31B C32B 1.540(8) . ?
C1S C2S 1.4301 . ?
C2S C3S' 1.4297 . ?
C2S C3S 1.4302 . ?
C3S C4S 1.4303 . ?
C3S' C4S 1.4303 . ?
C4S C5S 1.4302 . ?
C5S C6S 1.4299 . ?

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
O2B Nd1 O1B 151.85(11) . . ?
O2B Nd1 O1A 92.29(12) . . ?
O1B Nd1 O1A 99.64(11) . . ?
O2B Nd1 O2A 105.49(11) . . ?
O1B Nd1 O2A 101.76(11) . . ?
O1A Nd1 O2A 79.24(11) . . ?
O2B Nd1 N1B 75.40(12) . . ?
O1B Nd1 N1B 76.56(11) . . ?
O1A Nd1 N1B 109.91(12) . . ?
O2A Nd1 N1B 170.83(12) . . ?
O2B Nd1 N2B 84.11(12) . . ?
O1B Nd1 N2B 82.45(12) . . ?
O1A Nd1 N2B 175.49(12) . . ?
O2A Nd1 N2B 104.32(12) . . ?
N1B Nd1 N2B 66.57(12) . . ?
O2B Nd1 Li1 102.25(18) . . ?
O1B Nd1 Li1 103.00(18) . . ?
O1A Nd1 Li1 38.80(18) . . ?
O2A Nd1 Li1 40.46(18) . . ?
N1B Nd1 Li1 148.67(18) . . ?
N2B Nd1 Li1 144.76(18) . . ?
O1A Li1 O2A 96.2(4) . . ?
O1A Li1 N1A 96.9(4) . . ?
O2A Li1 N1A 95.3(4) . . ?
O1A Li1 N2A 129.1(5) . . ?
O2A Li1 N2A 134.1(5) . . ?
N1A Li1 N2A 86.8(3) . . ?
O1A Li1 C1A 31.17(19) . . ?
O2A Li1 C1A 125.3(4) . . ?
N1A Li1 C1A 83.1(3) . . ?
N2A Li1 C1A 100.6(4) . . ?
O1A Li1 C14A 125.7(4) . . ?
O2A Li1 C14A 30.72(19) . . ?
N1A Li1 C14A 83.2(3) . . ?
N2A Li1 C14A 105.2(4) . . ?
C1A Li1 C14A 150.0(4) . . ?
O1A Li1 C24A 139.3(4) . . ?
O2A Li1 C24A 116.9(4) . . ?
N1A Li1 C24A 59.2(3) . . ?
N2A Li1 C24A 31.3(2) . . ?
C1A Li1 C24A 108.8(3) . . ?
C14A Li1 C24A 86.5(3) . . ?
O1A Li1 Nd1 48.1(2) . . ?
O2A Li1 Nd1 48.2(2) . . ?
N1A Li1 Nd1 97.9(3) . . ?
N2A Li1 Nd1 174.7(4) . . ?
C1A Li1 Nd1 77.7(2) . . ?
C14A Li1 Nd1 77.9(2) . . ?
C24A Li1 Nd1 154.0(4) . . ?
C1A O1A Li1 100.7(4) . . ?
C1A O1A Nd1 154.7(3) . . ?
Li1 O1A Nd1 93.1(3) . . ?
C14A O2A Li1 98.5(4) . . ?
C14A O2A Nd1 160.3(3) . . ?
Li1 O2A Nd1 91.3(3) . . ?
C1B O1B Nd1 139.3(3) . . ?
C14B O2B Nd1 143.6(3) . . ?
C23A N1A C8A 113.1(4) . . ?
C23A N1A C7A 111.6(4) . . ?
C8A N1A C7A 111.7(4) . . ?
C23A N1A Li1 106.5(4) . . ?
C8A N1A Li1 106.7(4) . . ?
C7A N1A Li1 106.8(4) . . ?
C24A N2A C26A 109.6(4) . . ?
C24A N2A C25A 111.1(4) . . ?
C26A N2A C25A 107.3(4) . . ?
C24A N2A Li1 98.1(4) . . ?
C26A N2A Li1 114.2(4) . . ?
C25A N2A Li1 116.2(4) . . ?
C8B N1B C23B 110.8(4) . . ?
C8B N1B C7B 104.8(4) . . ?
C23B N1B C7B 112.2(4) . . ?
C8B N1B Nd1 107.1(3) . . ?
C23B N1B Nd1 116.7(3) . . ?
C7B N1B Nd1 104.4(3) . . ?
C25B N2B C26B 108.8(4) . . ?
C25B N2B C24B 108.0(4) . . ?
C26B N2B C24B 109.4(4) . . ?
C25B N2B Nd1 109.4(3) . . ?
C26B N2B Nd1 112.7(3) . . ?
C24B N2B Nd1 108.3(3) . . ?
O1A C1A C2A 122.6(4) . . ?
O1A C1A C6A 117.2(4) . . ?
C2A C1A C6A 120.1(4) . . ?
O1A C1A Li1 48.2(3) . . ?
C2A C1A Li1 126.2(4) . . ?
C6A C1A Li1 91.8(4) . . ?
C1A C2A C3A 116.8(4) . . ?
C1A C2A C15A 123.1(4) . . ?
C3A C2A C15A 120.1(4) . . ?
C4A C3A C2A 124.6(5) . . ?
C3A C4A C5A 116.8(5) . . ?
C3A C4A C19A 123.9(5) . . ?
C5A C4A C19A 119.4(5) . . ?
C6A C5A C4A 121.5(5) . . ?
C5A C6A C1A 120.1(5) . . ?
C5A C6A C7A 120.0(5) . . ?
C1A C6A C7A 119.8(4) . . ?
N1A C7A C6A 111.2(4) . . ?
N1A C8A C9A 111.7(4) . . ?
C10A C9A C14A 119.6(5) . . ?
C10A C9A C8A 121.2(4) . . ?
C14A C9A C8A 119.1(4) . . ?
C11A C10A C9A 122.7(5) . . ?
C10A C11A C12A 116.4(5) . . ?
C10A C11A C27A 122.4(5) . . ?
C12A C11A C27A 121.1(5) . . ?
C11A C12A C13A 124.4(5) . . ?
C12A C13A C14A 117.9(5) . . ?
C12A C13A C31A 120.6(4) . . ?
C14A C13A C31A 121.5(4) . . ?
O2A C14A C13A 123.8(4) . . ?
O2A C14A C9A 117.3(4) . . ?
C13A C14A C9A 118.9(4) . . ?
O2A C14A Li1 50.7(3) . . ?
C13A C14A Li1 126.2(4) . . ?
C9A C14A Li1 90.4(4) . . ?
C16A C15A C17A 109.0(4) . . ?
C16A C15A C2A 111.2(4) . . ?
C17A C15A C2A 110.3(4) . . ?
C16A C15A C18A 106.0(5) . . ?
C17A C15A C18A 108.0(5) . . ?
C2A C15A C18A 112.3(4) . . ?
C21A C19A C4A 110.3(5) . . ?
C21A C19A C20A 108.5(5) . . ?
C4A C19A C20A 112.3(5) . . ?
C21A C19A C22A 109.8(5) . . ?
C4A C19A C22A 108.9(5) . . ?
C20A C19A C22A 106.9(5) . . ?
N1A C23A C24A 111.0(4) . . ?
N2A C24A C23A 112.6(4) . . ?
N2A C24A Li1 50.6(3) . . ?
C23A C24A Li1 77.3(3) . . ?
C28C C27A C28A 39.9(7) . . ?
C28C C27A C30A 138.1(8) . . ?
C28A C27A C30A 113.5(8) . . ?
C28C C27A C29C 113.5(8) . . ?
C28A C27A C29C 137.5(8) . . ?
C30A C27A C29C 60.2(8) . . ?
C28C C27A C11A 109.4(6) . . ?
C28A C27A C11A 109.8(6) . . ?
C30A C27A C11A 111.1(6) . . ?
C29C C27A C11A 111.3(6) . . ?
C28C C27A C30C 103.7(7) . . ?
C28A C27A C30C 66.5(7) . . ?
C30A C27A C30C 50.5(7) . . ?
C29C C27A C30C 107.0(8) . . ?
C11A C27A C30C 111.7(5) . . ?
C28C C27A C29A 68.5(7) . . ?
C28A C27A C29A 105.5(7) . . ?
C30A C27A C29A 106.2(8) . . ?
C29C C27A C29A 48.9(7) . . ?
C11A C27A C29A 110.6(6) . . ?
C30C C27A C29A 136.9(7) . . ?
C34A C31A C13A 109.7(4) . . ?
C34A C31A C32A 106.7(4) . . ?
C13A C31A C32A 113.5(4) . . ?
C34A C31A C33A 109.7(4) . . ?
C13A C31A C33A 110.7(4) . . ?
C32A C31A C33A 106.4(4) . . ?
O1B C1B C2B 123.7(4) . . ?
O1B C1B C6B 118.2(4) . . ?
C2B C1B C6B 118.1(4) . . ?
C3B C2B C1B 117.7(4) . . ?
C3B C2B C15B 119.9(4) . . ?
C1B C2B C15B 122.2(4) . . ?
C4B C3B C2B 124.5(5) . . ?
C5B C4B C3B 115.6(4) . . ?
C5B C4B C19B 120.3(4) . . ?
C3B C4B C19B 124.0(4) . . ?
C4B C5B C6B 122.7(5) . . ?
C5B C6B C1B 121.0(4) . . ?
C5B C6B C7B 118.8(4) . . ?
C1B C6B C7B 120.2(4) . . ?
C6B C7B N1B 116.2(4) . . ?
N1B C8B C9B 118.0(4) . . ?
C14B C9B C10B 121.4(4) . . ?
C14B C9B C8B 121.4(4) . . ?
C10B C9B C8B 116.8(4) . . ?
C11B C10B C9B 120.8(5) . . ?
C12B C11B C10B 117.3(5) . . ?
C12B C11B C27B 121.6(4) . . ?
C10B C11B C27B 121.0(4) . . ?
C11B C12B C13B 124.8(5) . . ?
C12B C13B C14B 117.7(5) . . ?
C12B C13B C31B 120.2(5) . . ?
C14B C13B C31B 122.1(5) . . ?
O2B C14B C9B 119.0(4) . . ?
O2B C14B C13B 123.0(4) . . ?
C9B C14B C13B 118.0(4) . . ?
C17B C15B C16B 110.8(4) . . ?
C17B C15B C2B 108.2(4) . . ?
C16B C15B C2B 112.0(4) . . ?
C17B C15B C18B 107.1(4) . . ?
C16B C15B C18B 105.6(4) . . ?
C2B C15B C18B 113.1(4) . . ?
C21B C19B C4B 108.0(4) . . ?
C21B C19B C20B 108.6(4) . . ?
C4B C19B C20B 111.6(4) . . ?
C21B C19B C22B 111.0(5) . . ?
C4B C19B C22B 109.4(4) . . ?
C20B C19B C22B 108.2(4) . . ?
N1B C23B C24B 112.5(4) . . ?
N2B C24B C23B 112.6(4) . . ?
C28B C27B C30B 107.5(5) . . ?
C28B C27B C29B 109.7(5) . . ?
C30B C27B C29B 109.0(4) . . ?
C28B C27B C11B 113.6(4) . . ?
C30B C27B C11B 109.2(4) . . ?
C29B C27B C11B 107.7(4) . . ?
C13B C31B C33B 109.3(5) . . ?
C13B C31B C34B 110.2(5) . . ?
C33B C31B C34B 109.7(5) . . ?
C13B C31B C32B 112.5(5) . . ?
C33B C31B C32B 108.1(5) . . ?
C34B C31B C32B 107.0(5) . . ?
C3S' C2S C1S 156.1 . . ?
C3S' C2S C3S 46.9 . . ?
C1S C2S C3S 137.5 . . ?
C2S C3S C4S 130.9 . . ?
C2S C3S' C4S 130.9 . . ?
C5S C4S C3S 153.8 . . ?
C5S C4S C3S' 113.0 . . ?
C3S C4S C3S' 46.9 . . ?
C6S C5S C4S 142.6 . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        24.00
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         3.051
_refine_diff_density_min         -3.729
_refine_diff_density_rms         0.164

_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

#\#CIF_1.1

# CIF produced by WinGX routine CIF_UPDATE
# Created on 2009-05-15 at 10:19:29
# Using CIFtbx version 2.6.2 16 Jun 1998

# Dictionary name : cif_core.dic
# Dictionary vers : 2.3
# Request file : d:\progs\wingx\files\archive.dat
# CIF files read : li struct

data_li
_database_code_depnum_ccdc_archive 'CCDC 769022'
#TrackingRef 'total.cif'

_audit_creation_date             2009-05-15T10:19:29-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
# CHEMICAL INFORMATION #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
?
;
_chemical_formula_moiety         'C38 H62 B2 Li N2 Nd O4'
_chemical_formula_sum            'C38 H62 B2 Li N2 Nd O4'
_chemical_formula_weight         783.7
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
# UNIT CELL INFORMATION #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.744(5)
_cell_length_b                   14.106(5)
_cell_length_c                   15.815(5)
_cell_angle_alpha                73.379(5)
_cell_angle_beta                 80.941(5)
_cell_angle_gamma                85.697(5)
_cell_volume                     2055.9(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6891
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      27.53
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
# CRYSTAL INFORMATION #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.24
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             818
_exptl_special_details           
;
?
;

#----------------------------------------------------------------------------#
# ABSORPTION CORRECTION #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.300
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
[Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.555
_exptl_absorpt_correction_T_max  0.732

#----------------------------------------------------------------------------#
# SQUEEZE RESULTS #
#----------------------------------------------------------------------------#

# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.188 0.874 0.102 16 0 ' '
2 0.811 0.126 0.898 16 1 ' '
_platon_squeeze_details          
;
;

#----------------------------------------------------------------------------#
# DATA COLLECTION #
#----------------------------------------------------------------------------#

_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_detector                 'CCD plate'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_av_unetI/netI     0.0409
_diffrn_reflns_number            26259
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.91
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.946
_reflns_number_total             8928
_reflns_number_gt                8171
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
# COMPUTER PROGRAMS USED #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker SAINT'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
# REFINEMENT INFORMATION #
#----------------------------------------------------------------------------#

_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^)+(0.0222P)^2^+2.2965P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         8928
_refine_ls_number_parameters     459
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0283
_refine_ls_wR_factor_ref         0.0708
_refine_ls_wR_factor_gt          0.067
_refine_ls_goodness_of_fit_ref   1.06
_refine_ls_restrained_S_all      1.06
_refine_ls_shift/su_max          0.031
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.487
_refine_diff_density_min         -1.226
_refine_diff_density_rms         0.084

#----------------------------------------------------------------------------#
# ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS #
#----------------------------------------------------------------------------#

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 0 '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 0.006 '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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.231132(12) 0.030931(8) 0.736846(8) 0.01607(5) Uani 1 1 d . . .
N1 N 0.2865(2) 0.07605(14) 0.87699(13) 0.0198(4) Uani 1 1 d . . .
C2 C 0.1880(3) 0.10668(18) 0.93452(17) 0.0265(6) Uani 1 1 d . . .
H2 H 0.0933 0.0964 0.9328 0.032 Uiso 1 1 calc R . .
C3 C 0.2179(3) 0.15219(19) 0.99557(17) 0.0292(6) Uani 1 1 d . . .
H3 H 0.1454 0.1723 1.0351 0.035 Uiso 1 1 calc R . .
C4 C 0.3548(3) 0.16812(19) 0.99848(17) 0.0288(6) Uani 1 1 d . . .
H4 H 0.3782 0.2004 1.0391 0.035 Uiso 1 1 calc R . .
C5 C 0.4576(3) 0.13594(18) 0.94076(16) 0.0241(5) Uani 1 1 d . . .
H5 H 0.5528 0.1453 0.9418 0.029 Uiso 1 1 calc R . .
C6 C 0.4202(3) 0.08993(16) 0.88140(15) 0.0187(5) Uani 1 1 d . . .
C7 C 0.5308(2) 0.04562(17) 0.82458(15) 0.0181(5) Uani 1 1 d . . .
H7A H 0.6186 0.0801 0.817 0.022 Uiso 1 1 calc R . .
H7B H 0.547 -0.0248 0.8563 0.022 Uiso 1 1 calc R . .
N8 N 0.4952(2) 0.05197(13) 0.73543(12) 0.0148(4) Uani 1 1 d . . .
C9 C 0.5732(2) -0.02782(16) 0.69922(15) 0.0172(5) Uani 1 1 d . . .
H9A H 0.6724 -0.0108 0.6829 0.021 Uiso 1 1 calc R . .
H9B H 0.5376 -0.0274 0.6438 0.021 Uiso 1 1 calc R . .
C10 C 0.5640(2) -0.13207(16) 0.76135(15) 0.0158(4) Uani 1 1 d . . .
C11 C 0.6856(2) -0.18909(17) 0.77294(15) 0.0178(5) Uani 1 1 d . . .
H11 H 0.7723 -0.1605 0.7451 0.021 Uiso 1 1 calc R . .
C12 C 0.6831(2) -0.28734(17) 0.82460(16) 0.0191(5) Uani 1 1 d . . .
C13 C 0.8147(3) -0.34965(19) 0.83805(19) 0.0283(6) Uani 1 1 d . . .
H13A H 0.8936 -0.3134 0.7992 0.042 Uiso 1 1 calc R . .
H13B H 0.8064 -0.4117 0.8233 0.042 Uiso 1 1 calc R . .
H13C H 0.8296 -0.3644 0.9004 0.042 Uiso 1 1 calc R . .
C14 C 0.5543(3) -0.32555(16) 0.86716(16) 0.0188(5) Uani 1 1 d . . .
H14 H 0.5517 -0.3924 0.9028 0.023 Uiso 1 1 calc R . .
C15 C 0.4303(2) -0.27139(16) 0.86026(15) 0.0174(5) Uani 1 1 d . . .
C16 C 0.2908(3) -0.31384(17) 0.91299(16) 0.0202(5) Uani 1 1 d . . .
C17 C 0.3089(3) -0.42215(18) 0.96805(19) 0.0294(6) Uani 1 1 d . . .
H17A H 0.3767 -0.4263 1.0087 0.044 Uiso 1 1 calc R . .
H17B H 0.3421 -0.4632 0.9279 0.044 Uiso 1 1 calc R . .
H17C H 0.2194 -0.4459 1.0026 0.044 Uiso 1 1 calc R . .
C18 C 0.1840(3) -0.31202(19) 0.85117(18) 0.0269(6) Uani 1 1 d . . .
H18A H 0.097 -0.3393 0.8868 0.04 Uiso 1 1 calc R . .
H18B H 0.2199 -0.3519 0.8105 0.04 Uiso 1 1 calc R . .
H18C H 0.1668 -0.2436 0.8166 0.04 Uiso 1 1 calc R . .
C19 C 0.2339(3) -0.25351(19) 0.97880(17) 0.0270(6) Uani 1 1 d . . .
H19A H 0.3027 -0.255 1.0182 0.041 Uiso 1 1 calc R . .
H19B H 0.1476 -0.2822 1.0145 0.041 Uiso 1 1 calc R . .
H19C H 0.2151 -0.1849 0.9455 0.041 Uiso 1 1 calc R . .
C20 C 0.4348(2) -0.17241(16) 0.80358(15) 0.0163(5) Uani 1 1 d . . .
O21 O 0.31924(16) -0.11572(11) 0.79101(11) 0.0190(3) Uani 1 1 d . . .
C22 C 0.5392(2) 0.14880(16) 0.67116(15) 0.0174(5) Uani 1 1 d . . .
H22A H 0.5112 0.1527 0.6127 0.021 Uiso 1 1 calc R . .
H22B H 0.6419 0.1508 0.6629 0.021 Uiso 1 1 calc R . .
C23 C 0.4788(2) 0.23832(16) 0.69994(15) 0.0171(5) Uani 1 1 d . . .
C24 C 0.5667(3) 0.29678(17) 0.72328(16) 0.0201(5) Uani 1 1 d . . .
H24 H 0.6633 0.28 0.7199 0.024 Uiso 1 1 calc R . .
C25 C 0.5168(3) 0.37923(17) 0.75151(16) 0.0225(5) Uani 1 1 d . . .
C26 C 0.6127(3) 0.4417(2) 0.7782(2) 0.0326(6) Uani 1 1 d . . .
H26A H 0.6571 0.4008 0.8284 0.049 Uiso 1 1 calc R . .
H26B H 0.5589 0.4962 0.7958 0.049 Uiso 1 1 calc R . .
H26C H 0.6842 0.4687 0.7276 0.049 Uiso 1 1 calc R . .
C27 C 0.3748(3) 0.40132(17) 0.75432(16) 0.0228(5) Uani 1 1 d . . .
H27 H 0.3391 0.4568 0.7744 0.027 Uiso 1 1 calc R . .
C28 C 0.2814(3) 0.34721(17) 0.72947(15) 0.0193(5) Uani 1 1 d . . .
C29 C 0.1275(3) 0.38202(17) 0.72913(17) 0.0227(5) Uani 1 1 d . . .
C30 C 0.0939(3) 0.4706(2) 0.7680(2) 0.0357(7) Uani 1 1 d . . .
H30A H 0.1134 0.4519 0.8297 0.053 Uiso 1 1 calc R . .
H30B H -0.0046 0.4902 0.7669 0.053 Uiso 1 1 calc R . .
H30C H 0.1513 0.5262 0.7323 0.053 Uiso 1 1 calc R . .
C31 C 0.0950(3) 0.41576(19) 0.63328(18) 0.0283(6) Uani 1 1 d . . .
H31A H -0.0028 0.4379 0.6333 0.043 Uiso 1 1 calc R . .
H31B H 0.1123 0.3605 0.6066 0.043 Uiso 1 1 calc R . .
H31C H 0.1545 0.4705 0.5985 0.043 Uiso 1 1 calc R . .
C32 C 0.0296(3) 0.2992(2) 0.7853(2) 0.0344(7) Uani 1 1 d . . .
H32A H 0.051 0.2778 0.8466 0.052 Uiso 1 1 calc R . .
H32B H 0.0427 0.243 0.7597 0.052 Uiso 1 1 calc R . .
H32C H -0.067 0.3241 0.7854 0.052 Uiso 1 1 calc R . .
C33 C 0.3353(2) 0.26233(16) 0.70180(14) 0.0165(5) Uani 1 1 d . . .
O34 O 0.25504(16) 0.20342(11) 0.67749(11) 0.0172(3) Uani 1 1 d . . .
B41 B 0.2531(3) 0.0343(2) 0.5607(2) 0.0257(6) Uani 1 1 d . . .
H41A H 0.255(4) 0.035(2) 0.491(2) 0.05 Uiso 1 1 d . . .
H41B H 0.254(4) -0.046(3) 0.605(2) 0.05 Uiso 1 1 d . . .
H41C H 0.343(4) 0.071(2) 0.573(2) 0.05 Uiso 1 1 d . . .
H41D H 0.163(4) 0.075(2) 0.587(2) 0.05 Uiso 1 1 d . . .
B42 B -0.0398(3) 0.0016(2) 0.7921(2) 0.0284(7) Uani 1 1 d . . .
H42A H 0.025(4) -0.009(2) 0.847(2) 0.05 Uiso 1 1 d . . .
H42B H 0.009(4) -0.051(2) 0.752(2) 0.05 Uiso 1 1 d . . .
H42C H -0.152(4) -0.006(2) 0.817(2) 0.05 Uiso 1 1 d . . .
H42D H -0.013(4) 0.088(2) 0.745(2) 0.05 Uiso 1 1 d . . .
C102 C -0.0615(3) 0.2407(2) 0.54291(19) 0.0301(6) Uani 1 1 d . . .
H10A H -0.124 0.3003 0.5353 0.036 Uiso 1 1 calc R . .
H10B H -0.0609 0.2093 0.6074 0.036 Uiso 1 1 calc R . .
C103 C -0.1089(3) 0.1687(2) 0.4990(2) 0.0357(7) Uani 1 1 d . . .
H10C H -0.2089 0.1797 0.4932 0.043 Uiso 1 1 calc R . .
H10D H -0.093 0.0994 0.534 0.043 Uiso 1 1 calc R . .
C104 C -0.0200(4) 0.1910(3) 0.4077(2) 0.0520(9) Uani 1 1 d . . .
H10E H 0.0348 0.1314 0.3997 0.062 Uiso 1 1 calc R . .
H10F H -0.0787 0.2142 0.3596 0.062 Uiso 1 1 calc R . .
C105 C 0.0745(3) 0.2713(2) 0.40717(18) 0.0381(7) Uani 1 1 d . . .
H10G H 0.1694 0.2601 0.3778 0.046 Uiso 1 1 calc R . .
H10H H 0.0385 0.337 0.3747 0.046 Uiso 1 1 calc R . .
C112 C 0.4355(3) 0.38046(19) 0.47090(18) 0.0303(6) Uani 1 1 d . . .
H11A H 0.4155 0.3902 0.5313 0.036 Uiso 1 1 calc R . .
H11B H 0.3875 0.434 0.4294 0.036 Uiso 1 1 calc R . .
C113 C 0.5885(3) 0.3794(2) 0.4402(2) 0.0395(7) Uani 1 1 d . . .
H11C H 0.6408 0.3452 0.4898 0.047 Uiso 1 1 calc R . .
H11D H 0.6226 0.4474 0.4131 0.047 Uiso 1 1 calc R . .
C114 C 0.5997(3) 0.3220(2) 0.3712(2) 0.0395(8) Uani 1 1 d . . .
H11E H 0.5803 0.3657 0.3129 0.047 Uiso 1 1 calc R . .
H11F H 0.6933 0.2904 0.3636 0.047 Uiso 1 1 calc R . .
C115 C 0.4901(3) 0.2453(2) 0.41032(19) 0.0352(7) Uani 1 1 d . . .
H11G H 0.4433 0.2345 0.3628 0.042 Uiso 1 1 calc R . .
H11H H 0.5322 0.1816 0.4421 0.042 Uiso 1 1 calc R . .
O101 O 0.07662(18) 0.26661(13) 0.49883(11) 0.0245(4) Uani 1 1 d . . .
O111 O 0.39186(19) 0.28468(13) 0.47168(12) 0.0282(4) Uani 1 1 d . . .
Li1 Li 0.2419(5) 0.2169(3) 0.5537(3) 0.0246(9) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Nd1 0.01575(7) 0.01536(7) 0.01621(7) -0.00289(5) -0.00259(5) -0.00013(4)
N1 0.0241(11) 0.0197(9) 0.0147(9) -0.0043(8) -0.0010(8) -0.0001(8)
C2 0.0282(14) 0.0258(12) 0.0205(12) -0.0036(10) 0.0056(10) -0.0002(10)
C3 0.0382(16) 0.0290(13) 0.0171(12) -0.0069(10) 0.0040(11) 0.0044(11)
C4 0.0476(18) 0.0252(12) 0.0156(12) -0.0087(10) -0.0065(11) 0.0030(11)
C5 0.0318(14) 0.0230(12) 0.0182(12) -0.0058(10) -0.0058(10) 0.0001(10)
C6 0.0244(13) 0.0164(10) 0.0129(11) -0.0007(8) -0.0029(9) 0.0006(9)
C7 0.0226(12) 0.0182(11) 0.0148(11) -0.0050(9) -0.0059(9) -0.0001(9)
N8 0.0182(10) 0.0142(8) 0.0118(9) -0.0041(7) -0.0010(7) 0.0000(7)
C9 0.0178(12) 0.0172(10) 0.0158(11) -0.0057(9) 0.0016(9) 0.0007(8)
C10 0.0185(12) 0.0161(10) 0.0143(10) -0.0070(8) -0.0021(8) 0.0002(8)
C11 0.0175(12) 0.0214(11) 0.0169(11) -0.0102(9) -0.0007(9) -0.0005(9)
C12 0.0187(12) 0.0209(11) 0.0197(12) -0.0090(9) -0.0044(9) 0.0039(9)
C13 0.0220(13) 0.0257(13) 0.0346(15) -0.0058(11) -0.0042(11) 0.0056(10)
C14 0.0235(13) 0.0158(10) 0.0174(11) -0.0054(9) -0.0038(9) 0.0020(9)
C15 0.0209(12) 0.0172(10) 0.0151(11) -0.0057(9) -0.0030(9) -0.0014(9)
C16 0.0220(13) 0.0180(11) 0.0183(11) -0.0019(9) -0.0015(9) -0.0022(9)
C17 0.0285(15) 0.0216(12) 0.0305(14) 0.0027(10) -0.0001(11) -0.0010(10)
C18 0.0237(14) 0.0289(13) 0.0266(13) -0.0036(11) -0.0032(10) -0.0076(10)
C19 0.0288(14) 0.0282(13) 0.0213(13) -0.0053(10) 0.0020(10) -0.0012(10)
C20 0.0201(12) 0.0175(10) 0.0126(10) -0.0064(8) -0.0031(8) 0.0013(9)
O21 0.0131(8) 0.0188(8) 0.0229(9) -0.0026(7) -0.0015(6) -0.0026(6)
C22 0.0167(12) 0.0170(10) 0.0162(11) -0.0027(9) 0.0008(9) -0.0003(8)
C23 0.0224(12) 0.0158(10) 0.0116(10) -0.0023(8) -0.0016(9) 0.0006(9)
C24 0.0217(13) 0.0189(11) 0.0189(12) -0.0026(9) -0.0051(9) -0.0018(9)
C25 0.0295(14) 0.0190(11) 0.0202(12) -0.0041(9) -0.0088(10) -0.0027(10)
C26 0.0386(17) 0.0250(13) 0.0406(16) -0.0129(12) -0.0172(13) -0.0017(11)
C27 0.0323(14) 0.0179(11) 0.0195(12) -0.0073(9) -0.0048(10) 0.0014(10)
C28 0.0234(13) 0.0190(11) 0.0145(11) -0.0043(9) -0.0005(9) 0.0005(9)
C29 0.0238(13) 0.0193(11) 0.0254(13) -0.0090(10) -0.0009(10) 0.0020(9)
C30 0.0343(16) 0.0341(15) 0.0442(17) -0.0233(13) -0.0050(13) 0.0112(12)
C31 0.0262(14) 0.0271(13) 0.0332(15) -0.0100(11) -0.0076(11) 0.0034(10)
C32 0.0266(15) 0.0294(14) 0.0404(16) -0.0074(12) 0.0087(12) 0.0048(11)
C33 0.0213(12) 0.0168(10) 0.0102(10) -0.0017(8) -0.0017(8) -0.0021(9)
O34 0.0175(8) 0.0174(7) 0.0170(8) -0.0055(6) -0.0015(6) -0.0008(6)
B41 0.0336(17) 0.0257(14) 0.0203(14) -0.0096(11) -0.0044(12) -0.0024(12)
B42 0.0198(15) 0.0293(15) 0.0308(16) -0.0019(12) 0.0001(12) -0.0017(12)
C102 0.0224(14) 0.0406(15) 0.0287(14) -0.0124(12) -0.0031(11) 0.0003(11)
C103 0.0274(15) 0.0441(16) 0.0390(17) -0.0157(13) -0.0065(12) -0.0035(12)
C104 0.0376(19) 0.090(3) 0.0419(19) -0.0394(19) -0.0005(15) -0.0114(18)
C105 0.0479(19) 0.0455(17) 0.0186(13) -0.0032(12) -0.0067(12) -0.0055(14)
C112 0.0410(17) 0.0255(13) 0.0213(13) -0.0033(10) 0.0002(11) -0.0036(11)
C113 0.0353(17) 0.0404(16) 0.0386(17) -0.0038(13) -0.0006(13) -0.0139(13)
C114 0.0353(17) 0.0449(17) 0.0274(15) -0.0004(13) 0.0088(12) 0.0015(13)
C115 0.0360(16) 0.0481(17) 0.0260(14) -0.0210(13) 0.0040(12) -0.0045(13)
O101 0.0255(10) 0.0295(9) 0.0189(9) -0.0065(7) -0.0041(7) -0.0025(7)
O111 0.0283(10) 0.0330(10) 0.0240(9) -0.0118(8) 0.0047(8) -0.0079(8)
Li1 0.025(2) 0.030(2) 0.020(2) -0.0062(17) -0.0050(17) -0.0037(17)

#----------------------------------------------------------------------------#
# MOLECULAR GEOMETRY #
#----------------------------------------------------------------------------#

_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 O21 2.1683(17) . ?
Nd1 O34 2.3590(17) . ?
Nd1 N8 2.608(2) . ?
Nd1 N1 2.616(2) . ?
Nd1 B42 2.671(3) . ?
Nd1 B41 2.747(3) . ?
Nd1 Li1 3.298(4) . ?
Nd1 H41B 2.58(4) . ?
Nd1 H41C 2.57(3) . ?
Nd1 H41D 2.46(4) . ?
Nd1 H42A 2.43(3) . ?
Nd1 H42B 2.48(3) . ?
Nd1 H42D 2.44(3) . ?
N1 C6 1.347(3) . ?
N1 C2 1.350(3) . ?
C2 C3 1.379(4) . ?
C2 H2 0.95 . ?
C3 C4 1.379(4) . ?
C3 H3 0.95 . ?
C4 C5 1.387(4) . ?
C4 H4 0.95 . ?
C5 C6 1.388(4) . ?
C5 H5 0.95 . ?
C6 C7 1.508(3) . ?
C7 N8 1.481(3) . ?
C7 H7A 0.99 . ?
C7 H7B 0.99 . ?
N8 C22 1.496(3) . ?
N8 C9 1.508(3) . ?
C9 C10 1.517(3) . ?
C9 H9A 0.99 . ?
C9 H9B 0.99 . ?
C10 C11 1.388(3) . ?
C10 C20 1.407(3) . ?
C11 C12 1.393(3) . ?
C11 H11 0.95 . ?
C12 C14 1.395(3) . ?
C12 C13 1.507(3) . ?
C13 H13A 0.98 . ?
C13 H13B 0.98 . ?
C13 H13C 0.98 . ?
C14 C15 1.382(3) . ?
C14 H14 0.95 . ?
C15 C20 1.427(3) . ?
C15 C16 1.543(3) . ?
C16 C18 1.530(4) . ?
C16 C17 1.540(3) . ?
C16 C19 1.539(4) . ?
C17 H17A 0.98 . ?
C17 H17B 0.98 . ?
C17 H17C 0.98 . ?
C18 H18A 0.98 . ?
C18 H18B 0.98 . ?
C18 H18C 0.98 . ?
C19 H19A 0.98 . ?
C19 H19B 0.98 . ?
C19 H19C 0.98 . ?
C20 O21 1.338(3) . ?
C22 C23 1.510(3) . ?
C22 H22A 0.99 . ?
C22 H22B 0.99 . ?
C23 C24 1.389(4) . ?
C23 C33 1.412(3) . ?
C24 C25 1.390(3) . ?
C24 H24 0.95 . ?
C25 C27 1.391(4) . ?
C25 C26 1.513(4) . ?
C26 H26A 0.98 . ?
C26 H26B 0.98 . ?
C26 H26C 0.98 . ?
C27 C28 1.398(4) . ?
C27 H27 0.95 . ?
C28 C33 1.426(3) . ?
C28 C29 1.543(4) . ?
C29 C31 1.530(4) . ?
C29 C30 1.537(4) . ?
C29 C32 1.539(4) . ?
C30 H30A 0.98 . ?
C30 H30B 0.98 . ?
C30 H30C 0.98 . ?
C31 H31A 0.98 . ?
C31 H31B 0.98 . ?
C31 H31C 0.98 . ?
C32 H32A 0.98 . ?
C32 H32B 0.98 . ?
C32 H32C 0.98 . ?
C33 O34 1.351(3) . ?
O34 Li1 1.936(5) . ?
B41 Li1 2.541(5) . ?
B41 H41A 1.09(4) . ?
B41 H41B 1.15(3) . ?
B41 H41C 1.11(4) . ?
B41 H41D 1.10(3) . ?
B42 H42A 1.13(4) . ?
B42 H42B 1.14(4) . ?
B42 H42C 1.11(3) . ?
B42 H42D 1.26(3) . ?
C102 O101 1.436(3) . ?
C102 C103 1.517(4) . ?
C102 H10A 0.99 . ?
C102 H10B 0.99 . ?
C103 C104 1.524(4) . ?
C103 H10C 0.99 . ?
C103 H10D 0.99 . ?
C104 C105 1.511(5) . ?
C104 H10E 0.99 . ?
C104 H10F 0.99 . ?
C105 O101 1.435(3) . ?
C105 H10G 0.99 . ?
C105 H10H 0.99 . ?
C112 O111 1.443(3) . ?
C112 C113 1.494(4) . ?
C112 H11A 0.99 . ?
C112 H11B 0.99 . ?
C113 C114 1.520(5) . ?
C113 H11C 0.99 . ?
C113 H11D 0.99 . ?
C114 C115 1.509(4) . ?
C114 H11E 0.99 . ?
C114 H11F 0.99 . ?
C115 O111 1.450(3) . ?
C115 H11G 0.99 . ?
C115 H11H 0.99 . ?
O101 Li1 1.940(5) . ?
O111 Li1 1.906(5) . ?
Li1 H41C 2.18(3) . ?
Li1 H41D 2.10(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O21 Nd1 O34 150.70(6) . . ?
O21 Nd1 N8 73.29(6) . . ?
O34 Nd1 N8 77.41(6) . . ?
O21 Nd1 N1 87.79(7) . . ?
O34 Nd1 N1 79.95(6) . . ?
N8 Nd1 N1 66.31(6) . . ?
O21 Nd1 B42 101.30(8) . . ?
O34 Nd1 B42 106.50(8) . . ?
N8 Nd1 B42 162.20(9) . . ?
N1 Nd1 B42 96.91(9) . . ?
O21 Nd1 B41 99.84(8) . . ?
O34 Nd1 B41 83.49(8) . . ?
N8 Nd1 B41 95.81(8) . . ?
N1 Nd1 B41 157.85(8) . . ?
B42 Nd1 B41 101.86(11) . . ?
O21 Nd1 Li1 142.65(9) . . ?
O34 Nd1 Li1 35.32(9) . . ?
N8 Nd1 Li1 88.76(9) . . ?
N1 Nd1 Li1 115.06(9) . . ?
B42 Nd1 Li1 104.47(10) . . ?
B41 Nd1 Li1 48.67(10) . . ?
O21 Nd1 H41B 77.0(8) . . ?
O34 Nd1 H41B 108.0(8) . . ?
N8 Nd1 H41B 97.9(8) . . ?
N1 Nd1 H41B 161.0(8) . . ?
B42 Nd1 H41B 97.2(8) . . ?
B41 Nd1 H41B 24.7(8) . . ?
Li1 Nd1 H41B 73.4(8) . . ?
O21 Nd1 H41C 101.5(7) . . ?
O34 Nd1 H41C 70.3(8) . . ?
N8 Nd1 H41C 73.7(8) . . ?
N1 Nd1 H41C 134.3(8) . . ?
B42 Nd1 H41C 124.1(8) . . ?
B41 Nd1 H41C 23.9(8) . . ?
Li1 Nd1 H41C 41.3(7) . . ?
H41B Nd1 H41C 41.4(11) . . ?
O21 Nd1 H41D 119.0(8) . . ?
O34 Nd1 H41D 73.4(8) . . ?
N8 Nd1 H41D 113.2(8) . . ?
N1 Nd1 H41D 152.5(8) . . ?
B42 Nd1 H41D 84.4(8) . . ?
B41 Nd1 H41D 23.5(8) . . ?
Li1 Nd1 H41D 39.4(8) . . ?
H41B Nd1 H41D 42.3(11) . . ?
H41C Nd1 H41D 40.1(11) . . ?
O21 Nd1 H42A 89.8(8) . . ?
O34 Nd1 H42A 111.9(8) . . ?
N8 Nd1 H42A 137.3(9) . . ?
N1 Nd1 H42A 74.3(9) . . ?
B42 Nd1 H42A 25.0(9) . . ?
B41 Nd1 H42A 126.1(9) . . ?
Li1 Nd1 H42A 123.6(8) . . ?
H41B Nd1 H42A 116.5(12) . . ?
H41C Nd1 H42A 149.0(13) . . ?
H41D Nd1 H42A 109.3(12) . . ?
O21 Nd1 H42B 86.6(8) . . ?
O34 Nd1 H42B 122.6(8) . . ?
N8 Nd1 H42B 159.7(8) . . ?
N1 Nd1 H42B 117.1(8) . . ?
B42 Nd1 H42B 25.3(8) . . ?
B41 Nd1 H42B 84.3(8) . . ?
Li1 Nd1 H42B 106.0(8) . . ?
H41B Nd1 H42B 73.9(11) . . ?
H41C Nd1 H42B 108.2(12) . . ?
H41D Nd1 H42B 73.6(12) . . ?
H42A Nd1 H42B 43.1(12) . . ?
O21 Nd1 H42D 129.2(8) . . ?
O34 Nd1 H42D 79.1(8) . . ?
N8 Nd1 H42D 153.6(8) . . ?
N1 Nd1 H42D 97.8(8) . . ?
B42 Nd1 H42D 28.0(8) . . ?
B41 Nd1 H42D 93.4(8) . . ?
Li1 Nd1 H42D 78.9(8) . . ?
H41B Nd1 H42D 100.7(11) . . ?
H41C Nd1 H42D 109.3(11) . . ?
H41D Nd1 H42D 70.8(12) . . ?
H42A Nd1 H42D 45.1(11) . . ?
H42B Nd1 H42D 46.1(11) . . ?
C6 N1 C2 117.4(2) . . ?
C6 N1 Nd1 117.90(15) . . ?
C2 N1 Nd1 123.09(18) . . ?
N1 C2 C3 123.3(3) . . ?
N1 C2 H2 118.4 . . ?
C3 C2 H2 118.4 . . ?
C2 C3 C4 119.0(2) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C3 C4 C5 118.5(3) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 H4 120.7 . . ?
C4 C5 C6 119.4(3) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
N1 C6 C5 122.3(2) . . ?
N1 C6 C7 117.5(2) . . ?
C5 C6 C7 120.0(2) . . ?
N8 C7 C6 113.77(19) . . ?
N8 C7 H7A 108.8 . . ?
C6 C7 H7A 108.8 . . ?
N8 C7 H7B 108.8 . . ?
C6 C7 H7B 108.8 . . ?
H7A C7 H7B 107.7 . . ?
C7 N8 C22 110.00(18) . . ?
C7 N8 C9 110.43(17) . . ?
C22 N8 C9 106.60(16) . . ?
C7 N8 Nd1 113.08(13) . . ?
C22 N8 Nd1 109.39(13) . . ?
C9 N8 Nd1 107.10(14) . . ?
N8 C9 C10 115.87(18) . . ?
N8 C9 H9A 108.3 . . ?
C10 C9 H9A 108.3 . . ?
N8 C9 H9B 108.3 . . ?
C10 C9 H9B 108.3 . . ?
H9A C9 H9B 107.4 . . ?
C11 C10 C20 120.2(2) . . ?
C11 C10 C9 118.6(2) . . ?
C20 C10 C9 121.1(2) . . ?
C10 C11 C12 121.3(2) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 H11 119.3 . . ?
C11 C12 C14 117.7(2) . . ?
C11 C12 C13 121.7(2) . . ?
C14 C12 C13 120.6(2) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C12 123.5(2) . . ?
C15 C14 H14 118.2 . . ?
C12 C14 H14 118.2 . . ?
C14 C15 C20 117.7(2) . . ?
C14 C15 C16 122.2(2) . . ?
C20 C15 C16 120.1(2) . . ?
C18 C16 C17 107.0(2) . . ?
C18 C16 C19 109.9(2) . . ?
C17 C16 C19 107.4(2) . . ?
C18 C16 C15 111.7(2) . . ?
C17 C16 C15 111.6(2) . . ?
C19 C16 C15 109.2(2) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O21 C20 C10 118.83(19) . . ?
O21 C20 C15 121.7(2) . . ?
C10 C20 C15 119.5(2) . . ?
C20 O21 Nd1 146.86(14) . . ?
N8 C22 C23 114.17(18) . . ?
N8 C22 H22A 108.7 . . ?
C23 C22 H22A 108.7 . . ?
N8 C22 H22B 108.7 . . ?
C23 C22 H22B 108.7 . . ?
H22A C22 H22B 107.6 . . ?
C24 C23 C33 120.9(2) . . ?
C24 C23 C22 119.0(2) . . ?
C33 C23 C22 120.1(2) . . ?
C23 C24 C25 121.6(2) . . ?
C23 C24 H24 119.2 . . ?
C25 C24 H24 119.2 . . ?
C24 C25 C27 116.9(2) . . ?
C24 C25 C26 121.4(2) . . ?
C27 C25 C26 121.7(2) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 C28 124.3(2) . . ?
C25 C27 H27 117.8 . . ?
C28 C27 H27 117.8 . . ?
C27 C28 C33 117.5(2) . . ?
C27 C28 C29 120.2(2) . . ?
C33 C28 C29 122.3(2) . . ?
C31 C29 C30 107.0(2) . . ?
C31 C29 C32 109.8(2) . . ?
C30 C29 C32 106.9(2) . . ?
C31 C29 C28 109.7(2) . . ?
C30 C29 C28 112.0(2) . . ?
C32 C29 C28 111.4(2) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O34 C33 C23 118.3(2) . . ?
O34 C33 C28 123.0(2) . . ?
C23 C33 C28 118.7(2) . . ?
C33 O34 Li1 121.96(19) . . ?
C33 O34 Nd1 127.59(13) . . ?
Li1 O34 Nd1 99.89(15) . . ?
Li1 B41 Nd1 77.07(13) . . ?
Li1 B41 H41A 103.2(18) . . ?
Nd1 B41 H41A 176.6(18) . . ?
Li1 B41 H41B 146.6(18) . . ?
Nd1 B41 H41B 69.5(18) . . ?
H41A B41 H41B 110(2) . . ?
Li1 B41 H41C 58.6(17) . . ?
Nd1 B41 H41C 69.1(18) . . ?
H41A B41 H41C 114(3) . . ?
H41B B41 H41C 107(2) . . ?
Li1 B41 H41D 54.2(18) . . ?
Nd1 B41 H41D 63.5(19) . . ?
H41A B41 H41D 114(3) . . ?
H41B B41 H41D 108(2) . . ?
H41C B41 H41D 103(3) . . ?
Nd1 B42 H42A 65.3(17) . . ?
Nd1 B42 H42B 67.9(17) . . ?
H42A B42 H42B 105(2) . . ?
Nd1 B42 H42C 175.5(18) . . ?
H42A B42 H42C 113(3) . . ?
H42B B42 H42C 117(3) . . ?
Nd1 B42 H42D 65.9(15) . . ?
H42A B42 H42D 103(2) . . ?
H42B B42 H42D 107(2) . . ?
H42C B42 H42D 111(2) . . ?
O101 C102 C103 105.7(2) . . ?
O101 C102 H10A 110.6 . . ?
C103 C102 H10A 110.6 . . ?
O101 C102 H10B 110.6 . . ?
C103 C102 H10B 110.6 . . ?
H10A C102 H10B 108.7 . . ?
C102 C103 C104 104.3(3) . . ?
C102 C103 H10C 110.9 . . ?
C104 C103 H10C 110.9 . . ?
C102 C103 H10D 110.9 . . ?
C104 C103 H10D 110.9 . . ?
H10C C103 H10D 108.9 . . ?
C105 C104 C103 104.7(3) . . ?
C105 C104 H10E 110.8 . . ?
C103 C104 H10E 110.8 . . ?
C105 C104 H10F 110.8 . . ?
C103 C104 H10F 110.8 . . ?
H10E C104 H10F 108.9 . . ?
O101 C105 C104 106.3(2) . . ?
O101 C105 H10G 110.5 . . ?
C104 C105 H10G 110.5 . . ?
O101 C105 H10H 110.5 . . ?
C104 C105 H10H 110.5 . . ?
H10G C105 H10H 108.7 . . ?
O111 C112 C113 104.7(2) . . ?
O111 C112 H11A 110.8 . . ?
C113 C112 H11A 110.8 . . ?
O111 C112 H11B 110.8 . . ?
C113 C112 H11B 110.8 . . ?
H11A C112 H11B 108.9 . . ?
C112 C113 C114 101.9(3) . . ?
C112 C113 H11C 111.4 . . ?
C114 C113 H11C 111.4 . . ?
C112 C113 H11D 111.4 . . ?
C114 C113 H11D 111.4 . . ?
H11C C113 H11D 109.3 . . ?
C115 C114 C113 103.3(2) . . ?
C115 C114 H11E 111.1 . . ?
C113 C114 H11E 111.1 . . ?
C115 C114 H11F 111.1 . . ?
C113 C114 H11F 111.1 . . ?
H11E C114 H11F 109.1 . . ?
O111 C115 C114 105.8(2) . . ?
O111 C115 H11G 110.6 . . ?
C114 C115 H11G 110.6 . . ?
O111 C115 H11H 110.6 . . ?
C114 C115 H11H 110.6 . . ?
H11G C115 H11H 108.7 . . ?
C105 O101 C102 105.3(2) . . ?
C105 O101 Li1 120.0(2) . . ?
C102 O101 Li1 123.0(2) . . ?
C112 O111 C115 109.3(2) . . ?
C112 O111 Li1 123.4(2) . . ?
C115 O111 Li1 126.8(2) . . ?
O111 Li1 O34 114.3(2) . . ?
O111 Li1 O101 105.1(2) . . ?
O34 Li1 O101 123.7(2) . . ?
O111 Li1 B41 111.0(2) . . ?
O34 Li1 B41 98.40(19) . . ?
O101 Li1 B41 103.4(2) . . ?
O111 Li1 Nd1 132.7(2) . . ?
O34 Li1 Nd1 44.79(10) . . ?
O101 Li1 Nd1 121.68(18) . . ?
B41 Li1 Nd1 54.26(11) . . ?
O111 Li1 H41C 95.1(9) . . ?
O34 Li1 H41C 87.1(10) . . ?
O101 Li1 H41C 128.4(10) . . ?
B41 Li1 H41C 25.8(10) . . ?
Nd1 Li1 H41C 51.1(9) . . ?
O111 Li1 H41D 135.0(10) . . ?
O34 Li1 H41D 91.2(10) . . ?
O101 Li1 H41D 87.8(10) . . ?
B41 Li1 H41D 25.1(9) . . ?
Nd1 Li1 H41D 48.2(10) . . ?
H41C Li1 H41D 47.6(13) . . ?

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
O21 Nd1 N1 C6 73.73(16) . . . . ?
O34 Nd1 N1 C6 -79.54(16) . . . . ?
N8 Nd1 N1 C6 1.02(14) . . . . ?
B42 Nd1 N1 C6 174.85(16) . . . . ?
B41 Nd1 N1 C6 -37.3(3) . . . . ?
Li1 Nd1 N1 C6 -75.60(18) . . . . ?
O21 Nd1 N1 C2 -120.99(18) . . . . ?
O34 Nd1 N1 C2 85.74(18) . . . . ?
N8 Nd1 N1 C2 166.30(19) . . . . ?
B42 Nd1 N1 C2 -19.87(19) . . . . ?
B41 Nd1 N1 C2 128.0(2) . . . . ?
Li1 Nd1 N1 C2 89.68(19) . . . . ?
C6 N1 C2 C3 1.0(3) . . . . ?
Nd1 N1 C2 C3 -164.30(18) . . . . ?
N1 C2 C3 C4 0.3(4) . . . . ?
C2 C3 C4 C5 -1.2(4) . . . . ?
C3 C4 C5 C6 0.7(4) . . . . ?
C2 N1 C6 C5 -1.6(3) . . . . ?
Nd1 N1 C6 C5 164.57(17) . . . . ?
C2 N1 C6 C7 173.3(2) . . . . ?
Nd1 N1 C6 C7 -20.6(2) . . . . ?
C4 C5 C6 N1 0.7(3) . . . . ?
C4 C5 C6 C7 -174.0(2) . . . . ?
N1 C6 C7 N8 38.4(3) . . . . ?
C5 C6 C7 N8 -146.7(2) . . . . ?
C6 C7 N8 C22 87.0(2) . . . . ?
C6 C7 N8 C9 -155.61(18) . . . . ?
C6 C7 N8 Nd1 -35.6(2) . . . . ?
O21 Nd1 N8 C7 -76.71(14) . . . . ?
O34 Nd1 N8 C7 102.74(14) . . . . ?
N1 Nd1 N8 C7 18.32(13) . . . . ?
B42 Nd1 N8 C7 -2.1(3) . . . . ?
B41 Nd1 N8 C7 -175.27(14) . . . . ?
Li1 Nd1 N8 C7 136.50(15) . . . . ?
O21 Nd1 N8 C22 160.32(15) . . . . ?
O34 Nd1 N8 C22 -20.23(13) . . . . ?
N1 Nd1 N8 C22 -104.65(15) . . . . ?
B42 Nd1 N8 C22 -125.1(3) . . . . ?
B41 Nd1 N8 C22 61.76(15) . . . . ?
Li1 Nd1 N8 C22 13.53(15) . . . . ?
O21 Nd1 N8 C9 45.16(13) . . . . ?
O34 Nd1 N8 C9 -135.39(13) . . . . ?
N1 Nd1 N8 C9 140.19(14) . . . . ?
B42 Nd1 N8 C9 119.8(3) . . . . ?
B41 Nd1 N8 C9 -53.40(14) . . . . ?
Li1 Nd1 N8 C9 -101.63(15) . . . . ?
C7 N8 C9 C10 50.5(3) . . . . ?
C22 N8 C9 C10 169.9(2) . . . . ?
Nd1 N8 C9 C10 -73.1(2) . . . . ?
N8 C9 C10 C11 -131.9(2) . . . . ?
N8 C9 C10 C20 50.9(3) . . . . ?
C20 C10 C11 C12 1.3(4) . . . . ?
C9 C10 C11 C12 -175.9(2) . . . . ?
C10 C11 C12 C14 -2.4(4) . . . . ?
C10 C11 C12 C13 -179.6(2) . . . . ?
C11 C12 C14 C15 0.3(4) . . . . ?
C13 C12 C14 C15 177.6(2) . . . . ?
C12 C14 C15 C20 2.6(4) . . . . ?
C12 C14 C15 C16 -176.0(2) . . . . ?
C14 C15 C16 C18 -122.5(3) . . . . ?
C20 C15 C16 C18 58.9(3) . . . . ?
C14 C15 C16 C17 -2.7(3) . . . . ?
C20 C15 C16 C17 178.7(2) . . . . ?
C14 C15 C16 C19 115.7(3) . . . . ?
C20 C15 C16 C19 -62.8(3) . . . . ?
C11 C10 C20 O21 -179.9(2) . . . . ?
C9 C10 C20 O21 -2.7(3) . . . . ?
C11 C10 C20 C15 1.7(3) . . . . ?
C9 C10 C20 C15 178.9(2) . . . . ?
C14 C15 C20 O21 178.0(2) . . . . ?
C16 C15 C20 O21 -3.3(3) . . . . ?
C14 C15 C20 C10 -3.6(3) . . . . ?
C16 C15 C20 C10 175.1(2) . . . . ?
C10 C20 O21 Nd1 -8.4(4) . . . . ?
C15 C20 O21 Nd1 170.03(19) . . . . ?
O34 Nd1 O21 C20 -13.5(4) . . . . ?
N8 Nd1 O21 C20 -12.4(3) . . . . ?
N1 Nd1 O21 C20 -78.3(3) . . . . ?
B42 Nd1 O21 C20 -175.0(3) . . . . ?
B41 Nd1 O21 C20 80.7(3) . . . . ?
Li1 Nd1 O21 C20 52.1(3) . . . . ?
C7 N8 C22 C23 -56.2(3) . . . . ?
C9 N8 C22 C23 -176.0(2) . . . . ?
Nd1 N8 C22 C23 68.6(2) . . . . ?
N8 C22 C23 C24 111.7(2) . . . . ?
N8 C22 C23 C33 -69.1(3) . . . . ?
C33 C23 C24 C25 1.7(3) . . . . ?
C22 C23 C24 C25 -179.1(2) . . . . ?
C23 C24 C25 C27 -0.8(3) . . . . ?
C23 C24 C25 C26 179.1(2) . . . . ?
C24 C25 C27 C28 -1.0(4) . . . . ?
C26 C25 C27 C28 179.1(2) . . . . ?
C25 C27 C28 C33 1.8(4) . . . . ?
C25 C27 C28 C29 -175.9(2) . . . . ?
C27 C28 C29 C31 112.2(3) . . . . ?
C33 C28 C29 C31 -65.4(3) . . . . ?
C27 C28 C29 C30 -6.4(3) . . . . ?
C33 C28 C29 C30 176.0(2) . . . . ?
C27 C28 C29 C32 -126.1(3) . . . . ?
C33 C28 C29 C32 56.4(3) . . . . ?
C24 C23 C33 O34 179.3(2) . . . . ?
C22 C23 C33 O34 0.1(3) . . . . ?
C24 C23 C33 C28 -0.9(3) . . . . ?
C22 C23 C33 C28 179.86(19) . . . . ?
C27 C28 C33 O34 179.0(2) . . . . ?
C29 C28 C33 O34 -3.3(3) . . . . ?
C27 C28 C33 C23 -0.7(3) . . . . ?
C29 C28 C33 C23 176.9(2) . . . . ?
C23 C33 O34 Li1 -82.1(3) . . . . ?
C28 C33 O34 Li1 98.2(3) . . . . ?
C23 C33 O34 Nd1 55.3(3) . . . . ?
C28 C33 O34 Nd1 -124.45(19) . . . . ?
O21 Nd1 O34 C33 -37.2(2) . . . . ?
N8 Nd1 O34 C33 -38.26(17) . . . . ?
N1 Nd1 O34 C33 29.50(17) . . . . ?
B42 Nd1 O34 C33 123.79(18) . . . . ?
B41 Nd1 O34 C33 -135.72(18) . . . . ?
Li1 Nd1 O34 C33 -144.3(2) . . . . ?
O21 Nd1 O34 Li1 107.13(18) . . . . ?
N8 Nd1 O34 Li1 106.07(15) . . . . ?
N1 Nd1 O34 Li1 173.82(15) . . . . ?
B42 Nd1 O34 Li1 -91.88(16) . . . . ?
B41 Nd1 O34 Li1 8.60(16) . . . . ?
O21 Nd1 B41 Li1 -157.19(12) . . . . ?
O34 Nd1 B41 Li1 -6.61(12) . . . . ?
N8 Nd1 B41 Li1 -83.19(13) . . . . ?
N1 Nd1 B41 Li1 -48.4(3) . . . . ?
B42 Nd1 B41 Li1 98.94(14) . . . . ?
O101 C102 C103 C104 -23.2(3) . . . . ?
C102 C103 C104 C105 1.8(4) . . . . ?
C103 C104 C105 O101 20.3(4) . . . . ?
O111 C112 C113 C114 37.1(3) . . . . ?
C112 C113 C114 C115 -36.3(3) . . . . ?
C113 C114 C115 O111 22.6(3) . . . . ?
C104 C105 O101 C102 -35.8(3) . . . . ?
C104 C105 O101 Li1 108.3(3) . . . . ?
C103 C102 O101 C105 36.8(3) . . . . ?
C103 C102 O101 Li1 -105.9(3) . . . . ?
C113 C112 O111 C115 -24.0(3) . . . . ?
C113 C112 O111 Li1 148.3(2) . . . . ?
C114 C115 O111 C112 0.6(3) . . . . ?
C114 C115 O111 Li1 -171.5(2) . . . . ?
C112 O111 Li1 O34 -52.3(3) . . . . ?
C115 O111 Li1 O34 118.7(3) . . . . ?
C112 O111 Li1 O101 86.4(3) . . . . ?
C115 O111 Li1 O101 -102.6(3) . . . . ?
C112 O111 Li1 B41 -162.5(2) . . . . ?
C115 O111 Li1 B41 8.5(4) . . . . ?
C112 O111 Li1 Nd1 -102.3(3) . . . . ?
C115 O111 Li1 Nd1 68.7(4) . . . . ?
C33 O34 Li1 O111 20.1(3) . . . . ?
Nd1 O34 Li1 O111 -126.9(2) . . . . ?
C33 O34 Li1 O101 -110.0(3) . . . . ?
Nd1 O34 Li1 O101 103.0(2) . . . . ?
C33 O34 Li1 B41 137.65(19) . . . . ?
Nd1 O34 Li1 B41 -9.34(17) . . . . ?
C33 O34 Li1 Nd1 147.0(2) . . . . ?
C105 O101 Li1 O111 48.1(3) . . . . ?
C102 O101 Li1 O111 -174.3(2) . . . . ?
C105 O101 Li1 O34 -178.1(2) . . . . ?
C102 O101 Li1 O34 -40.5(4) . . . . ?
C105 O101 Li1 B41 -68.3(3) . . . . ?
C102 O101 Li1 B41 69.3(3) . . . . ?
C105 O101 Li1 Nd1 -124.3(2) . . . . ?
C102 O101 Li1 Nd1 13.3(3) . . . . ?
Nd1 B41 Li1 O111 128.2(2) . . . . ?
Nd1 B41 Li1 O34 8.10(15) . . . . ?
Nd1 B41 Li1 O101 -119.59(18) . . . . ?
O21 Nd1 Li1 O111 -47.3(4) . . . . ?
O34 Nd1 Li1 O111 82.2(3) . . . . ?
N8 Nd1 Li1 O111 12.5(3) . . . . ?
N1 Nd1 Li1 O111 75.5(3) . . . . ?
B42 Nd1 Li1 O111 -179.5(3) . . . . ?
B41 Nd1 Li1 O111 -86.3(3) . . . . ?
O21 Nd1 Li1 O34 -129.57(14) . . . . ?
N8 Nd1 Li1 O34 -69.73(13) . . . . ?
N1 Nd1 Li1 O34 -6.72(16) . . . . ?
B42 Nd1 Li1 O34 98.22(15) . . . . ?
B41 Nd1 Li1 O34 -168.6(2) . . . . ?
O21 Nd1 Li1 O101 122.8(2) . . . . ?
O34 Nd1 Li1 O101 -107.7(3) . . . . ?
N8 Nd1 Li1 O101 -177.4(2) . . . . ?
N1 Nd1 Li1 O101 -114.4(2) . . . . ?
B42 Nd1 Li1 O101 -9.4(2) . . . . ?
B41 Nd1 Li1 O101 83.7(2) . . . . ?
O21 Nd1 Li1 B41 39.0(2) . . . . ?
O34 Nd1 Li1 B41 168.6(2) . . . . ?
N8 Nd1 Li1 B41 98.86(12) . . . . ?
N1 Nd1 Li1 B41 161.87(11) . . . . ?
B42 Nd1 Li1 B41 -93.19(14) . . . . ?

#====# END