#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:26:42 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180079 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/25/7052539.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_7052539
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            'C74 H122 Li N4 Nd O4'
_chemical_formula_weight         1282.94
_chemical_name_systematic
;
?
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.5490(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.0652(8)
_cell_length_b                   18.9200(10)
_cell_length_c                   26.4699(15)
_cell_measurement_reflns_used    900
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      2
_cell_volume                     7537.3(7)
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0847
_diffrn_reflns_av_sigmaI/netI    0.0666
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            53289
_diffrn_reflns_theta_full        24.00
_diffrn_reflns_theta_max         24.00
_diffrn_reflns_theta_min         2.15
_exptl_absorpt_coefficient_mu    0.734
_exptl_absorpt_correction_T_max  0.8853
_exptl_absorpt_correction_T_min  0.7831
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1998a)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.131
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2756
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.17
_refine_diff_density_max         3.051
_refine_diff_density_min         -3.729
_refine_diff_density_rms         0.164
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     762
_refine_ls_number_reflns         11788
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.1127
_refine_ls_R_factor_gt           0.0717
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1425P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1863
_refine_ls_wR_factor_ref         0.2125
_reflns_number_gt                8170
_reflns_number_total             11788
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0NJ00486C.TXT
_cod_data_source_block           ndbhm
_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               7052539
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 0.397617(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_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'
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 . . ?
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 . ?
