#------------------------------------------------------------------------------
#$Date: 2025-08-21 22:04:39 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301851 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/25/7052538.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7052538
loop_
_publ_author_name
'Sinenkov, Mikhail A.'
'Fukin, Georgy K.'
'Cherkasov, Anton V.'
'Ajellal, Noureddine'
'Roisnel, Thierry'
'Kerton, Francesca M.'
'Carpentier, Jean-François'
'Trifonov, Alexander A.'
_publ_section_title
;
 Neodymium borohydride complexes supported by diamino-bis(phenoxide)
 ligands: diversity of synthetic and structural chemistry, and
 catalytic activity in ring-opening polymerization of cyclic esters
;
_journal_issue                   1
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              204
_journal_paper_doi               10.1039/c0nj00486c
_journal_volume                  35
_journal_year                    2011
_chemical_formula_sum            'C71 H124 B4 Li2 N4 Nd2 O6'
_chemical_formula_weight         1475.34
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.4120(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.5495(4)
_cell_length_b                   24.3646(7)
_cell_length_c                   13.2411(4)
_cell_measurement_reflns_used    980
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29
_cell_measurement_theta_min      2
_cell_volume                     3841.4(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_av_sigmaI/netI    0.0395
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            33029
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.33
_exptl_absorpt_coefficient_mu    1.385
_exptl_absorpt_correction_T_max  0.9093
_exptl_absorpt_correction_T_min  0.8088
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1998a)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1544
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.297
_refine_diff_density_min         -0.428
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     594
_refine_ls_number_reflns         7548
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0292
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0362P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0622
_refine_ls_wR_factor_ref         0.0662
_reflns_number_gt                5988
_reflns_number_total             7548
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0NJ00486C.TXT
_cod_data_source_block           ndnobm
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7052538
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'
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_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'
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_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_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 . . . . ?
loop_
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1 PubChem 139175957
