#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:07:29 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179776 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/72/7007249.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_7007249
loop_
_publ_author_name
'Natrajan, Louise S.'
'Blake, Alexander J.'
'Wilson, Claire'
'Weinstein, Julia A.'
'Arnold, Polly L.'
_publ_section_title
;
 Group I cation templated formation of luminescent mono- and
 bis-substituted thionaphthol heterobimetallic complexes of Pr, Nd, Eu
 and Tb.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4465
_journal_page_last               4473
_journal_paper_doi               10.1039/b602242a
_journal_year                    2006
_chemical_formula_sum            'C112 H147 Li2 Nd O8 S2'
_chemical_formula_weight         1843.54
_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                 95.527(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.773(3)
_cell_length_b                   24.082(4)
_cell_length_c                   25.628(4)
_cell_measurement_reflns_used    8230
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.40
_cell_measurement_theta_min      2.22
_cell_volume                     10304(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker SMART 1K CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Daresbury SRS station 9.8'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.69280
_diffrn_reflns_av_R_equivalents  0.0788
_diffrn_reflns_av_sigmaI/netI    0.1238
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            44443
_diffrn_reflns_theta_full        25.66
_diffrn_reflns_theta_max         25.66
_diffrn_reflns_theta_min         1.56
_diffrn_standards_decay_%        15
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.598
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.965
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.188
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3924
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.500
_refine_diff_density_min         -1.554
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1115
_refine_ls_number_reflns         20802
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.1188
_refine_ls_R_factor_gt           0.0649
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0669P)²+0.0096P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1324
_refine_ls_wR_factor_ref         0.1513
_reflns_number_gt                13098
_reflns_number_total             20802
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            b602242a.txt
_cod_data_source_block           ndthon_compound_6
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7007249
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 0.099026(16) 0.406996(11) 0.711658(10) 0.01723(8) Uani 1 1 d . . .
S1 S 0.24857(7) 0.36458(5) 0.66981(5) 0.0182(3) Uani 1 1 d . . .
O1 O 0.0758(2) 0.36049(14) 0.63080(13) 0.0216(8) Uani 1 1 d . . .
O1S O 0.0539(2) 0.21766(15) 0.65514(15) 0.0314(9) Uani 1 1 d . . .
C1S C 0.1333(3) 0.1987(2) 0.6457(3) 0.0397(15) Uani 1 1 d . . .
H1SA H 0.1745 0.2171 0.6701 0.048 Uiso 1 1 calc R . .
H1SB H 0.1444 0.2072 0.6093 0.048 Uiso 1 1 calc R . .
Li1 Li 0.0450(6) 0.2943(4) 0.6761(4) 0.029(2) Uani 1 1 d . . .
S2 S 0.24115(7) 0.43709(5) 0.79104(5) 0.0190(3) Uani 1 1 d . . .
O2 O 0.12653(19) 0.31210(14) 0.73037(13) 0.0204(8) Uani 1 1 d . . .
O2S O 0.0870(2) 0.59612(16) 0.75772(15) 0.0349(9) Uani 1 1 d . . .
C2S C 0.1340(4) 0.1366(2) 0.6548(3) 0.0399(15) Uani 1 1 d . . .
H2SA H 0.1476 0.1276 0.6923 0.048 Uiso 1 1 calc R . .
H2SB H 0.1722 0.1177 0.6336 0.048 Uiso 1 1 calc R . .
Li2 Li 0.0672(5) 0.5234(4) 0.7313(4) 0.029(2) Uani 1 1 d . . .
O3 O 0.0657(2) 0.45938(15) 0.78363(13) 0.0218(8) Uani 1 1 d . . .
C3S C 0.0475(3) 0.1211(2) 0.6366(3) 0.0382(15) Uani 1 1 d . . .
H3SA H 0.0394 0.1175 0.5979 0.046 Uiso 1 1 calc R . .
H3SB H 0.0319 0.0860 0.6528 0.046 Uiso 1 1 calc R . .
O4 O 0.15702(19) 0.49460(14) 0.69942(13) 0.0203(8) Uani 1 1 d . . .
C4S C 0.0009(4) 0.1702(2) 0.6556(3) 0.0369(15) Uani 1 1 d . . .
H4SA H -0.0485 0.1766 0.6320 0.044 Uiso 1 1 calc R . .
H4SB H -0.0141 0.1633 0.6914 0.044 Uiso 1 1 calc R . .
O5 O -0.00639(19) 0.47280(14) 0.68073(13) 0.0225(8) Uani 1 1 d . . .
C5S C 0.0365(4) 0.6433(2) 0.7625(3) 0.0432(16) Uani 1 1 d . . .
H5SA H -0.0196 0.6316 0.7648 0.052 Uiso 1 1 calc R . .
H5SB H 0.0384 0.6684 0.7321 0.052 Uiso 1 1 calc R . .
O6 O -0.0266(2) 0.35826(14) 0.70946(13) 0.0238(8) Uani 1 1 d . . .
C6S C 0.0695(4) 0.6716(3) 0.8121(3) 0.061(2) Uani 1 1 d . . .
H6SA H 0.0451 0.6563 0.8427 0.073 Uiso 1 1 calc R . .
H6SB H 0.0594 0.7120 0.8101 0.073 Uiso 1 1 calc R . .
C7S C 0.1587(4) 0.6592(3) 0.8158(3) 0.060(2) Uani 1 1 d . . .
H7SA H 0.1892 0.6926 0.8070 0.072 Uiso 1 1 calc R . .
H7SB H 0.1783 0.6468 0.8515 0.072 Uiso 1 1 calc R . .
C8S C 0.1670(4) 0.6142(3) 0.7770(3) 0.0433(16) Uani 1 1 d . . .
H8SA H 0.1957 0.6282 0.7476 0.052 Uiso 1 1 calc R . .
H8SB H 0.1978 0.5829 0.7937 0.052 Uiso 1 1 calc R . .
C11 C 0.2047(3) 0.3286(2) 0.61314(18) 0.0200(11) Uani 1 1 d . . .
C12 C 0.1233(3) 0.3364(2) 0.59854(19) 0.0198(11) Uani 1 1 d . . .
C13 C 0.0883(3) 0.3185(2) 0.54754(19) 0.0231(11) Uani 1 1 d . . .
C14 C 0.1378(3) 0.2926(2) 0.5155(2) 0.0249(12) Uani 1 1 d . . .
H14A H 0.1155 0.2808 0.4819 0.030 Uiso 1 1 calc R . .
C15 C 0.2693(3) 0.2571(2) 0.4949(2) 0.0283(13) Uani 1 1 d . . .
H15A H 0.2463 0.2466 0.4611 0.034 Uiso 1 1 calc R . .
C16 C 0.3493(3) 0.2471(2) 0.5083(2) 0.0301(13) Uani 1 1 d . . .
C17 C 0.3823(3) 0.2625(2) 0.5592(2) 0.0278(12) Uani 1 1 d . . .
H17A H 0.4372 0.2550 0.5697 0.033 Uiso 1 1 calc R . .
C18 C 0.3363(3) 0.2880(2) 0.5936(2) 0.0256(12) Uani 1 1 d . . .
H18A H 0.3599 0.2978 0.6276 0.031 Uiso 1 1 calc R . .
C19 C 0.2546(3) 0.3001(2) 0.57969(19) 0.0218(11) Uani 1 1 d . . .
C20 C 0.2202(3) 0.2825(2) 0.5297(2) 0.0249(12) Uani 1 1 d . . .
C21 C 0.2669(3) 0.3175(2) 0.72402(18) 0.0186(11) Uani 1 1 d . . .
C22 C 0.2015(3) 0.2992(2) 0.74906(19) 0.0199(11) Uani 1 1 d . . .
C23 C 0.2147(3) 0.2681(2) 0.7973(2) 0.0241(12) Uani 1 1 d . . .
C24 C 0.2919(3) 0.2585(2) 0.8166(2) 0.0269(12) Uani 1 1 d . . .
H24A H 0.3010 0.2381 0.8483 0.032 Uiso 1 1 calc R . .
C25 C 0.4386(3) 0.2658(2) 0.81492(19) 0.0237(12) Uani 1 1 d . . .
H25A H 0.4461 0.2444 0.8461 0.028 Uiso 1 1 calc R . .
C26 C 0.5046(3) 0.2850(2) 0.79311(19) 0.0228(11) Uani 1 1 d . . .
C27 C 0.4919(3) 0.3181(2) 0.74723(19) 0.0219(11) Uani 1 1 d . . .
H27A H 0.5367 0.3324 0.7317 0.026 Uiso 1 1 calc R . .
C28 C 0.4162(3) 0.3298(2) 0.72487(18) 0.0198(11) Uani 1 1 d . . .
H28A H 0.4100 0.3528 0.6946 0.024 Uiso 1 1 calc R . .
C29 C 0.3471(3) 0.3087(2) 0.74548(19) 0.0192(11) Uani 1 1 d . . .
C30 C 0.3590(3) 0.2769(2) 0.79262(19) 0.0206(11) Uani 1 1 d . . .
C31 C 0.1880(3) 0.4770(2) 0.83601(18) 0.0188(11) Uani 1 1 d . . .
C32 C 0.1049(3) 0.4784(2) 0.82753(19) 0.0208(11) Uani 1 1 d . . .
C33 C 0.0593(3) 0.5013(2) 0.86816(19) 0.0227(11) Uani 1 1 d . . .
C34 C 0.1003(3) 0.5248(3) 0.9104(2) 0.0347(14) Uani 1 1 d . . .
H34A H 0.0705 0.5419 0.9357 0.042 Uiso 1 1 calc R . .
C35 C 0.2252(3) 0.5474(3) 0.9657(2) 0.0368(15) Uani 1 1 d . . .
H35A H 0.1940 0.5650 0.9900 0.044 Uiso 1 1 calc R . .
C36 C 0.3066(3) 0.5446(2) 0.9776(2) 0.0280(12) Uani 1 1 d . . .
C37 C 0.3515(3) 0.5194(2) 0.9400(2) 0.0257(12) Uani 1 1 d . . .
H37A H 0.4081 0.5170 0.9467 0.031 Uiso 1 1 calc R . .
C38 C 0.3144(3) 0.4984(2) 0.89386(19) 0.0236(11) Uani 1 1 d . . .
H38A H 0.3465 0.4822 0.8694 0.028 Uiso 1 1 calc R . .
C39 C 0.2307(3) 0.5002(2) 0.88163(19) 0.0216(11) Uani 1 1 d . . .
C40 C 0.1855(3) 0.5256(2) 0.9192(2) 0.0304(13) Uani 1 1 d . . .
C41 C 0.2854(3) 0.4834(2) 0.74669(18) 0.0178(11) Uani 1 1 d . . .
C42 C 0.2352(3) 0.5036(2) 0.70383(19) 0.0196(11) Uani 1 1 d . . .
C43 C 0.2701(3) 0.5338(2) 0.6625(2) 0.0220(11) Uani 1 1 d . . .
C44 C 0.3494(3) 0.5477(2) 0.6708(2) 0.0239(11) Uani 1 1 d . . .
H44A H 0.3715 0.5709 0.6459 0.029 Uiso 1 1 calc R . .
C45 C 0.4828(3) 0.5435(2) 0.7203(2) 0.0276(12) Uani 1 1 d . . .
H45A H 0.5018 0.5695 0.6965 0.033 Uiso 1 1 calc R . .
C46 C 0.5365(3) 0.5209(2) 0.7589(2) 0.0279(13) Uani 1 1 d . . .
C47 C 0.5055(3) 0.4806(2) 0.7920(2) 0.0258(12) Uani 1 1 d . . .
H47A H 0.5415 0.4623 0.8173 0.031 Uiso 1 1 calc R . .
C48 C 0.4257(3) 0.4667(2) 0.7890(2) 0.0240(12) Uani 1 1 d . . .
H48A H 0.4080 0.4396 0.8122 0.029 Uiso 1 1 calc R . .
C49 C 0.3695(3) 0.4925(2) 0.75168(19) 0.0204(11) Uani 1 1 d . . .
C50 C 0.4003(3) 0.5292(2) 0.7148(2) 0.0212(11) Uani 1 1 d . . .
C51 C -0.0804(3) 0.4678(2) 0.6650(2) 0.0231(12) Uani 1 1 d . . .
C52 C -0.1268(3) 0.4205(2) 0.6732(2) 0.0270(13) Uani 1 1 d . . .
H52A H -0.1821 0.4227 0.6613 0.032 Uiso 1 1 calc R . .
C53 C -0.1009(3) 0.3711(2) 0.6967(2) 0.0217(11) Uani 1 1 d . . .
C130 C -0.0005(3) 0.3293(2) 0.52970(19) 0.0255(12) Uani 1 1 d . . .
C131 C -0.0164(4) 0.3923(2) 0.5283(2) 0.0373(15) Uani 1 1 d . . .
H13G H -0.0020 0.4080 0.5632 0.056 Uiso 1 1 calc R . .
H13H H -0.0734 0.3991 0.5179 0.056 Uiso 1 1 calc R . .
H13I H 0.0159 0.4098 0.5030 0.056 Uiso 1 1 calc R . .
C132 C -0.0245(3) 0.3065(3) 0.4739(2) 0.0325(14) Uani 1 1 d . . .
H13D H -0.0150 0.2664 0.4734 0.049 Uiso 1 1 calc R . .
H13E H 0.0078 0.3247 0.4490 0.049 Uiso 1 1 calc R . .
H13F H -0.0813 0.3140 0.4640 0.049 Uiso 1 1 calc R . .
C133 C -0.0560(3) 0.3019(3) 0.5662(2) 0.0329(14) Uani 1 1 d . . .
H13A H -0.0426 0.3154 0.6021 0.049 Uiso 1 1 calc R . .
H13B H -0.0492 0.2615 0.5653 0.049 Uiso 1 1 calc R . .
H13C H -0.1117 0.3114 0.5546 0.049 Uiso 1 1 calc R . .
C160 C 0.4054(3) 0.2206(3) 0.4711(2) 0.0421(17) Uani 1 1 d . . .
C161 C 0.4717(4) 0.2630(4) 0.4613(3) 0.079(3) Uani 1 1 d . . .
H16G H 0.5018 0.2727 0.4947 0.119 Uiso 1 1 calc R . .
H16H H 0.4472 0.2965 0.4450 0.119 Uiso 1 1 calc R . .
H16I H 0.5082 0.2465 0.4379 0.119 Uiso 1 1 calc R . .
C162 C 0.4434(5) 0.1685(4) 0.4960(3) 0.079(3) Uani 1 1 d . . .
H16D H 0.4014 0.1415 0.5020 0.119 Uiso 1 1 calc R . .
H16E H 0.4734 0.1780 0.5295 0.119 Uiso 1 1 calc R . .
H16F H 0.4800 0.1523 0.4725 0.119 Uiso 1 1 calc R . .
C163 C 0.3605(4) 0.2056(3) 0.4178(2) 0.0505(19) Uani 1 1 d . . .
H16A H 0.3183 0.1786 0.4230 0.076 Uiso 1 1 calc R . .
H16B H 0.3981 0.1896 0.3950 0.076 Uiso 1 1 calc R . .
H16C H 0.3364 0.2392 0.4015 0.076 Uiso 1 1 calc R . .
C230 C 0.1426(3) 0.2496(2) 0.8270(2) 0.0323(14) Uani 1 1 d . . .
C231 C 0.0931(4) 0.2061(3) 0.7940(3) 0.0462(17) Uani 1 1 d . . .
H23G H 0.1272 0.1743 0.7875 0.069 Uiso 1 1 calc R . .
H23H H 0.0723 0.2226 0.7605 0.069 Uiso 1 1 calc R . .
H23I H 0.0484 0.1937 0.8130 0.069 Uiso 1 1 calc R . .
C232 C 0.0898(3) 0.2997(3) 0.8378(2) 0.0373(15) Uani 1 1 d . . .
H23D H 0.0446 0.2873 0.8564 0.056 Uiso 1 1 calc R . .
H23E H 0.0694 0.3169 0.8045 0.056 Uiso 1 1 calc R . .
H23F H 0.1216 0.3269 0.8594 0.056 Uiso 1 1 calc R . .
C233 C 0.1713(4) 0.2228(3) 0.8798(2) 0.0491(19) Uani 1 1 d . . .
H23A H 0.2049 0.1905 0.8739 0.074 Uiso 1 1 calc R . .
H23B H 0.1249 0.2109 0.8974 0.074 Uiso 1 1 calc R . .
H23C H 0.2025 0.2499 0.9018 0.074 Uiso 1 1 calc R . .
C260 C 0.5914(3) 0.2732(2) 0.8160(2) 0.0258(12) Uani 1 1 d . . .
C261 C 0.5933(3) 0.2411(3) 0.8675(2) 0.0385(15) Uani 1 1 d . . .
H26G H 0.6491 0.2344 0.8812 0.058 Uiso 1 1 calc R . .
H26H H 0.5657 0.2055 0.8613 0.058 Uiso 1 1 calc R . .
H26I H 0.5664 0.2628 0.8930 0.058 Uiso 1 1 calc R . .
C262 C 0.6350(3) 0.3284(2) 0.8273(2) 0.0348(14) Uani 1 1 d . . .
H26D H 0.6902 0.3211 0.8418 0.052 Uiso 1 1 calc R . .
H26E H 0.6073 0.3497 0.8526 0.052 Uiso 1 1 calc R . .
H26F H 0.6354 0.3496 0.7947 0.052 Uiso 1 1 calc R . .
C263 C 0.6345(3) 0.2387(2) 0.7771(2) 0.0298(13) Uani 1 1 d . . .
H26A H 0.6897 0.2315 0.7918 0.045 Uiso 1 1 calc R . .
H26B H 0.6350 0.2591 0.7441 0.045 Uiso 1 1 calc R . .
H26C H 0.6064 0.2033 0.7706 0.045 Uiso 1 1 calc R . .
C330 C -0.0328(3) 0.4950(3) 0.8646(2) 0.0301(13) Uani 1 1 d . . .
C331 C -0.0681(4) 0.5194(3) 0.9126(2) 0.052(2) Uani 1 1 d . . .
H33G H -0.0565 0.5593 0.9149 0.078 Uiso 1 1 calc R . .
H33H H -0.0442 0.5009 0.9444 0.078 Uiso 1 1 calc R . .
H33I H -0.1262 0.5137 0.9093 0.078 Uiso 1 1 calc R . .
C332 C -0.0530(4) 0.4323(3) 0.8628(3) 0.0419(16) Uani 1 1 d . . .
H33D H -0.0315 0.4154 0.8323 0.063 Uiso 1 1 calc R . .
H33E H -0.1113 0.4275 0.8600 0.063 Uiso 1 1 calc R . .
H33F H -0.0291 0.4144 0.8949 0.063 Uiso 1 1 calc R . .
C333 C -0.0743(3) 0.5238(3) 0.8159(2) 0.0380(15) Uani 1 1 d . . .
H33A H -0.0614 0.5635 0.8171 0.057 Uiso 1 1 calc R . .
H33B H -0.1324 0.5189 0.8152 0.057 Uiso 1 1 calc R . .
H33C H -0.0556 0.5073 0.7843 0.057 Uiso 1 1 calc R . .
C360 C 0.3468(4) 0.5699(3) 1.0287(2) 0.0379(15) Uani 1 1 d . . .
C361 C 0.4276(4) 0.5438(3) 1.0444(2) 0.0480(18) Uani 1 1 d . . .
H36G H 0.4208 0.5040 1.0506 0.072 Uiso 1 1 calc R . .
H36H H 0.4519 0.5614 1.0765 0.072 Uiso 1 1 calc R . .
H36I H 0.4625 0.5491 1.0162 0.072 Uiso 1 1 calc R . .
C362 C 0.3571(4) 0.6324(3) 1.0189(3) 0.0457(17) Uani 1 1 d . . .
H36D H 0.3904 0.6378 0.9900 0.069 Uiso 1 1 calc R . .
H36E H 0.3829 0.6499 1.0507 0.069 Uiso 1 1 calc R . .
H36F H 0.3044 0.6494 1.0099 0.069 Uiso 1 1 calc R . .
C363 C 0.2946(4) 0.5605(3) 1.0740(2) 0.0438(17) Uani 1 1 d . . .
H36A H 0.2887 0.5205 1.0798 0.066 Uiso 1 1 calc R . .
H36B H 0.2417 0.5771 1.0651 0.066 Uiso 1 1 calc R . .
H36C H 0.3202 0.5778 1.1059 0.066 Uiso 1 1 calc R . .
C430 C 0.2192(3) 0.5481(2) 0.6115(2) 0.0284(12) Uani 1 1 d . . .
C431 C 0.1768(4) 0.4960(3) 0.5868(2) 0.0405(16) Uani 1 1 d . . .
H43G H 0.2169 0.4680 0.5801 0.061 Uiso 1 1 calc R . .
H43H H 0.1459 0.5062 0.5538 0.061 Uiso 1 1 calc R . .
H43I H 0.1406 0.4808 0.6111 0.061 Uiso 1 1 calc R . .
C432 C 0.2704(4) 0.5717(3) 0.5703(2) 0.0362(14) Uani 1 1 d . . .
H43D H 0.2980 0.6052 0.5840 0.054 Uiso 1 1 calc R . .
H43E H 0.2359 0.5810 0.5384 0.054 Uiso 1 1 calc R . .
H43F H 0.3100 0.5440 0.5620 0.054 Uiso 1 1 calc R . .
C433 C 0.1551(3) 0.5921(3) 0.6215(2) 0.0393(14) Uani 1 1 d . . .
H43A H 0.1814 0.6253 0.6372 0.059 Uiso 1 1 calc R . .
H43B H 0.1187 0.5768 0.6456 0.059 Uiso 1 1 calc R . .
H43C H 0.1246 0.6020 0.5883 0.059 Uiso 1 1 calc R . .
C460 C 0.6269(3) 0.5348(3) 0.7651(2) 0.0345(14) Uani 1 1 d . . .
C461 C 0.6477(4) 0.5781(3) 0.7254(3) 0.0481(18) Uani 1 1 d . . .
H46G H 0.6331 0.5640 0.6898 0.072 Uiso 1 1 calc R . .
H46H H 0.7053 0.5857 0.7301 0.072 Uiso 1 1 calc R . .
H46I H 0.6180 0.6123 0.7306 0.072 Uiso 1 1 calc R . .
C462 C 0.6742(3) 0.4815(3) 0.7568(3) 0.0428(16) Uani 1 1 d . . .
H46D H 0.6598 0.4674 0.7212 0.064 Uiso 1 1 calc R . .
H46E H 0.6613 0.4535 0.7824 0.064 Uiso 1 1 calc R . .
H46F H 0.7317 0.4895 0.7614 0.064 Uiso 1 1 calc R . .
C463 C 0.6504(3) 0.5567(3) 0.8208(3) 0.0465(18) Uani 1 1 d . . .
H46A H 0.7077 0.5657 0.8248 0.070 Uiso 1 1 calc R . .
H46B H 0.6392 0.5283 0.8464 0.070 Uiso 1 1 calc R . .
H46C H 0.6193 0.5902 0.8267 0.070 Uiso 1 1 calc R . .
C510 C -0.1201(3) 0.5179(2) 0.6351(2) 0.0267(12) Uani 1 1 d . . .
C511 C -0.2072(5) 0.5100(4) 0.6168(4) 0.084(3) Uani 1 1 d . . .
H51G H -0.2132 0.4782 0.5929 0.125 Uiso 1 1 calc R . .
H51H H -0.2278 0.5435 0.5985 0.125 Uiso 1 1 calc R . .
H51I H -0.2372 0.5031 0.6471 0.125 Uiso 1 1 calc R . .
C512 C -0.1134(6) 0.5680(3) 0.6722(3) 0.078(3) Uani 1 1 d . . .
H51D H -0.0570 0.5743 0.6845 0.117 Uiso 1 1 calc R . .
H51E H -0.1438 0.5606 0.7022 0.117 Uiso 1 1 calc R . .
H51F H -0.1352 0.6010 0.6534 0.117 Uiso 1 1 calc R . .
C513 C -0.0731(5) 0.5310(3) 0.5894(3) 0.067(2) Uani 1 1 d . . .
H51A H -0.0167 0.5365 0.6020 0.101 Uiso 1 1 calc R . .
H51B H -0.0944 0.5648 0.5720 0.101 Uiso 1 1 calc R . .
H51C H -0.0778 0.5000 0.5644 0.101 Uiso 1 1 calc R . .
C530 C -0.1614(3) 0.3270(2) 0.7119(2) 0.0269(12) Uani 1 1 d . . .
C531 C -0.2459(4) 0.3367(3) 0.6852(3) 0.0497(19) Uani 1 1 d . . .
H53G H -0.2819 0.3078 0.6962 0.075 Uiso 1 1 calc R . .
H53H H -0.2448 0.3353 0.6471 0.075 Uiso 1 1 calc R . .
H53I H -0.2652 0.3732 0.6953 0.075 Uiso 1 1 calc R . .
C532 C -0.1633(4) 0.3313(3) 0.7712(2) 0.0483(18) Uani 1 1 d . . .
H53D H -0.1094 0.3249 0.7885 0.072 Uiso 1 1 calc R . .
H53E H -0.2000 0.3033 0.7829 0.072 Uiso 1 1 calc R . .
H53F H -0.1817 0.3684 0.7802 0.072 Uiso 1 1 calc R . .
C533 C -0.1336(4) 0.2698(2) 0.6986(3) 0.0483(18) Uani 1 1 d . . .
H53A H -0.0794 0.2637 0.7155 0.072 Uiso 1 1 calc R . .
H53B H -0.1333 0.2665 0.6605 0.072 Uiso 1 1 calc R . .
H53C H -0.1701 0.2421 0.7111 0.072 Uiso 1 1 calc R . .
C9S C -0.2851(5) 0.2273(3) 0.5682(3) 0.068(2) Uiso 1 1 d D . .
H9SA H -0.2407 0.2197 0.5489 0.081 Uiso 0.65 1 calc PR A 1
H9XA H -0.2444 0.2005 0.5646 0.081 Uiso 0.35 1 calc PR A 2
C10S C -0.3078(7) 0.1893(5) 0.6063(4) 0.063(3) Uiso 0.65 1 d PD B 1
H10A H -0.2789 0.1555 0.6119 0.076 Uiso 0.65 1 calc PR B 1
C11S C -0.3720(6) 0.2005(4) 0.6359(4) 0.054(3) Uiso 0.65 1 d PD B 1
H11A H -0.3875 0.1750 0.6614 0.065 Uiso 0.65 1 calc PR B 1
C12S C -0.4122(6) 0.2509(4) 0.6264(4) 0.038(2) Uiso 0.65 1 d PD B 1
H12A H -0.4548 0.2596 0.6469 0.046 Uiso 0.65 1 calc PR B 1
C13S C -0.3933(6) 0.2894(5) 0.5882(4) 0.044(3) Uiso 0.65 1 d PD B 1
H13J H -0.4226 0.3229 0.5820 0.052 Uiso 0.65 1 calc PR B 1
C14S C -0.3290(5) 0.2756(4) 0.5598(4) 0.044(3) Uiso 0.65 1 d PD B 1
C15S C -0.3005(6) 0.3134(4) 0.5205(4) 0.046(3) Uiso 0.65 1 d PD B 1
H15B H -0.2553 0.2963 0.5050 0.070 Uiso 0.65 1 calc PR B 1
H15C H -0.2831 0.3485 0.5374 0.070 Uiso 0.65 1 calc PR B 1
H15D H -0.3440 0.3207 0.4931 0.070 Uiso 0.65 1 calc PR B 1
C14X C -0.3449(10) 0.2253(9) 0.6022(7) 0.063(6) Uiso 0.35 1 d PD B 2
C11X C -0.3476(14) 0.3245(10) 0.5396(10) 0.080(8) Uiso 0.35 1 d PD B 2
H11B H -0.3453 0.3543 0.5155 0.096 Uiso 0.35 1 calc PR B 2
C12X C -0.4010(18) 0.3224(13) 0.5784(11) 0.106(11) Uiso 0.35 1 d PD B 2
H12B H -0.4361 0.3517 0.5860 0.127 Uiso 0.35 1 calc PR B 2
C13X C -0.3954(16) 0.2712(10) 0.6042(13) 0.077(8) Uiso 0.35 1 d PD B 2
H13K H -0.4345 0.2666 0.6283 0.092 Uiso 0.35 1 calc PR B 2
C10X C -0.2977(18) 0.2775(7) 0.5403(11) 0.098(10) Uiso 0.35 1 d PD B 2
H10B H -0.2616 0.2804 0.5141 0.118 Uiso 0.35 1 calc PR B 2
C15X C -0.330(2) 0.1737(10) 0.6328(12) 0.104(10) Uiso 0.35 1 d PD B 2
H15E H -0.2871 0.1526 0.6189 0.156 Uiso 0.35 1 calc PR B 2
H15F H -0.3793 0.1512 0.6302 0.156 Uiso 0.35 1 calc PR B 2
H15G H -0.3151 0.1830 0.6696 0.156 Uiso 0.35 1 calc PR B 2
C16S C 0.7103(5) 0.6028(3) 0.9810(3) 0.064(2) Uani 1 1 d . . .
H16J H 0.7356 0.5843 0.9543 0.076 Uiso 1 1 calc R . .
C17S C 0.6320(6) 0.6147(4) 0.9723(4) 0.075(3) Uani 1 1 d . . .
H17B H 0.6034 0.6047 0.9398 0.090 Uiso 1 1 calc R . .
C18S C 0.5929(5) 0.6414(4) 1.0098(5) 0.086(3) Uani 1 1 d . . .
H18B H 0.5382 0.6517 1.0027 0.103 Uiso 1 1 calc R . .
C19S C 0.6347(5) 0.6533(3) 1.0590(4) 0.074(3) Uani 1 1 d . . .
H19A H 0.6083 0.6693 1.0865 0.089 Uiso 1 1 calc R . .
C20S C 0.7153(5) 0.6410(3) 1.0655(3) 0.064(2) Uani 1 1 d . . .
H20A H 0.7447 0.6500 1.0979 0.077 Uiso 1 1 calc R . .
C21S C 0.7552(4) 0.6160(3) 1.0268(3) 0.0473(17) Uani 1 1 d D . .
C22S C 0.8433(4) 0.6068(4) 1.0321(4) 0.080(3) Uani 1 1 d D . .
H22A H 0.8591 0.5893 1.0002 0.120 Uiso 1 1 calc R . .
H22B H 0.8579 0.5825 1.0622 0.120 Uiso 1 1 calc R . .
H22C H 0.8709 0.6425 1.0376 0.120 Uiso 1 1 calc R . .
C23S C 0.4327(5) 0.4261(3) 0.5924(3) 0.064(2) Uani 1 1 d . . .
H23J H 0.3834 0.4214 0.6072 0.076 Uiso 1 1 calc R . .
C24S C 0.5013(6) 0.4383(4) 0.6241(3) 0.072(2) Uani 1 1 d . . .
H24B H 0.5001 0.4402 0.6610 0.086 Uiso 1 1 calc R . .
C25S C 0.5717(6) 0.4477(5) 0.6022(4) 0.097(3) Uani 1 1 d . . .
H25B H 0.6184 0.4572 0.6243 0.116 Uiso 1 1 calc R . .
C26S C 0.5763(7) 0.4438(5) 0.5500(4) 0.100(4) Uani 1 1 d . . .
H26J H 0.6259 0.4497 0.5359 0.120 Uiso 1 1 calc R . .
C27S C 0.5071(6) 0.4309(4) 0.5166(4) 0.083(3) Uani 1 1 d . . .
H27B H 0.5093 0.4293 0.4798 0.099 Uiso 1 1 calc R . .
C28S C 0.4356(5) 0.4207(3) 0.5380(3) 0.066(2) Uani 1 1 d D . .
C29S C 0.3632(6) 0.4105(4) 0.5026(4) 0.112(4) Uani 1 1 d D . .
H29A H 0.3774 0.4080 0.4665 0.168 Uiso 1 1 calc R . .
H29B H 0.3253 0.4410 0.5054 0.168 Uiso 1 1 calc R . .
H29C H 0.3386 0.3755 0.5123 0.168 Uiso 1 1 calc R . .
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'
S S 0.1246 0.1234 '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'
Li Li -0.0003 0.0001 '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
O3 Nd1 O1 156.33(12) . . ?
O3 Nd1 O4 75.87(12) . . ?
O1 Nd1 O4 110.12(12) . . ?
O3 Nd1 O2 114.56(12) . . ?
O1 Nd1 O2 74.46(12) . . ?
O4 Nd1 O2 144.58(11) . . ?
O3 Nd1 O6 90.35(11) . . ?
O1 Nd1 O6 71.19(11) . . ?
O4 Nd1 O6 143.58(12) . . ?
O2 Nd1 O6 71.81(12) . . ?
O3 Nd1 O5 71.77(12) . . ?
O1 Nd1 O5 88.28(12) . . ?
O4 Nd1 O5 70.85(11) . . ?
O2 Nd1 O5 144.05(11) . . ?
O6 Nd1 O5 72.83(12) . . ?
O3 Nd1 Li2 44.3(2) . . ?
O1 Nd1 Li2 126.4(2) . . ?
O4 Nd1 Li2 40.9(2) . . ?
O2 Nd1 Li2 158.4(2) . . ?
O6 Nd1 Li2 107.41(19) . . ?
O5 Nd1 Li2 45.00(19) . . ?
O3 Nd1 Li1 129.97(19) . . ?
O1 Nd1 Li1 43.7(2) . . ?
O4 Nd1 Li1 153.25(19) . . ?
O2 Nd1 Li1 39.7(2) . . ?
O6 Nd1 Li1 46.24(19) . . ?
O5 Nd1 Li1 107.6(2) . . ?
Li2 Nd1 Li1 151.3(3) . . ?
O3 Nd1 S1 137.28(9) . . ?
O1 Nd1 S1 66.20(8) . . ?
O4 Nd1 S1 83.52(8) . . ?
O2 Nd1 S1 65.87(8) . . ?
O6 Nd1 S1 125.84(9) . . ?
O5 Nd1 S1 134.99(8) . . ?
Li2 Nd1 S1 124.33(18) . . ?
Li1 Nd1 S1 79.67(18) . . ?
O3 Nd1 S2 65.19(8) . . ?
O1 Nd1 S2 138.41(8) . . ?
O4 Nd1 S2 64.69(8) . . ?
O2 Nd1 S2 88.28(9) . . ?
O6 Nd1 S2 138.85(9) . . ?
O5 Nd1 S2 123.54(8) . . ?
Li2 Nd1 S2 78.55(18) . . ?
Li1 Nd1 S2 127.79(19) . . ?
S1 Nd1 S2 72.21(3) . . ?
C11 S1 C21 110.4(2) . . ?
C11 S1 Nd1 99.33(17) . . ?
C21 S1 Nd1 91.45(16) . . ?
C12 O1 Li1 102.1(4) . . ?
C12 O1 Nd1 133.9(3) . . ?
Li1 O1 Nd1 84.4(3) . . ?
C4S O1S C1S 109.1(4) . . ?
C4S O1S Li1 133.5(4) . . ?
C1S O1S Li1 116.3(4) . . ?
O1S C1S C2S 106.1(5) . . ?
O2 Li1 O1S 110.4(5) . . ?
O2 Li1 O1 92.0(4) . . ?
O1S Li1 O1 123.4(5) . . ?
O2 Li1 O6 86.5(4) . . ?
O1S Li1 O6 147.7(5) . . ?
O1 Li1 O6 81.5(4) . . ?
O2 Li1 C12 95.0(4) . . ?
O1S Li1 C12 95.7(4) . . ?
O1 Li1 C12 29.08(18) . . ?
O6 Li1 C12 110.6(4) . . ?
O2 Li1 Nd1 52.7(2) . . ?
O1S Li1 Nd1 157.9(5) . . ?
O1 Li1 Nd1 51.9(2) . . ?
O6 Li1 Nd1 53.0(2) . . ?
C12 Li1 Nd1 74.1(2) . . ?
C31 S2 C41 109.4(2) . . ?
C31 S2 Nd1 98.61(16) . . ?
C41 S2 Nd1 93.94(16) . . ?
C22 O2 Li1 142.5(4) . . ?
C22 O2 Nd1 116.9(3) . . ?
Li1 O2 Nd1 87.5(3) . . ?
C5S O2S C8S 105.5(4) . . ?
C5S O2S Li2 132.8(4) . . ?
C8S O2S Li2 121.6(4) . . ?
C1S C2S C3S 101.6(5) . . ?
O2S Li2 O4 111.7(5) . . ?
O2S Li2 O3 118.3(5) . . ?
O4 Li2 O3 93.8(4) . . ?
O2S Li2 O5 146.3(5) . . ?
O4 Li2 O5 88.1(4) . . ?
O3 Li2 O5 85.6(4) . . ?
O2S Li2 C32 91.5(4) . . ?
O4 Li2 C32 96.9(4) . . ?
O3 Li2 C32 28.23(19) . . ?
O5 Li2 C32 113.7(4) . . ?
O2S Li2 Nd1 157.5(4) . . ?
O4 Li2 Nd1 53.9(2) . . ?
O3 Li2 Nd1 53.2(2) . . ?
O5 Li2 Nd1 55.9(2) . . ?
C32 Li2 Nd1 75.0(3) . . ?
C32 O3 Li2 105.0(4) . . ?
C32 O3 Nd1 135.7(3) . . ?
Li2 O3 Nd1 82.6(3) . . ?
C4S C3S C2S 102.4(5) . . ?
C42 O4 Li2 136.0(4) . . ?
C42 O4 Nd1 123.6(3) . . ?
Li2 O4 Nd1 85.1(3) . . ?
O1S C4S C3S 106.0(4) . . ?
C51 O5 Li2 138.6(4) . . ?
C51 O5 Nd1 133.9(3) . . ?
Li2 O5 Nd1 79.1(3) . . ?
O2S C5S C6S 105.1(5) . . ?
C53 O6 Li1 128.5(4) . . ?
C53 O6 Nd1 135.1(3) . . ?
Li1 O6 Nd1 80.8(3) . . ?
C5S C6S C7S 104.1(5) . . ?
C8S C7S C6S 104.8(5) . . ?
O2S C8S C7S 107.7(5) . . ?
C12 C11 C19 121.3(4) . . ?
C12 C11 S1 118.0(4) . . ?
C19 C11 S1 120.0(4) . . ?
O1 C12 C11 121.3(4) . . ?
O1 C12 C13 118.3(4) . . ?
C11 C12 C13 120.3(4) . . ?
O1 C12 Li1 48.8(3) . . ?
C11 C12 Li1 106.7(4) . . ?
C13 C12 Li1 111.8(4) . . ?
C14 C13 C12 117.4(5) . . ?
C14 C13 C130 121.5(5) . . ?
C12 C13 C130 121.1(4) . . ?
C13 C14 C20 123.8(5) . . ?
C16 C15 C20 122.4(5) . . ?
C15 C16 C17 117.9(5) . . ?
C15 C16 C160 124.0(5) . . ?
C17 C16 C160 118.1(5) . . ?
C18 C17 C16 121.0(5) . . ?
C17 C18 C19 121.5(5) . . ?
C18 C19 C20 117.9(5) . . ?
C18 C19 C11 123.9(5) . . ?
C20 C19 C11 118.3(4) . . ?
C15 C20 C14 121.9(5) . . ?
C15 C20 C19 119.2(5) . . ?
C14 C20 C19 118.9(5) . . ?
C22 C21 C29 122.3(5) . . ?
C22 C21 S1 118.1(4) . . ?
C29 C21 S1 118.6(4) . . ?
O2 C22 C21 121.1(4) . . ?
O2 C22 C23 119.1(4) . . ?
C21 C22 C23 119.7(5) . . ?
C24 C23 C22 117.3(5) . . ?
C24 C23 C230 122.2(5) . . ?
C22 C23 C230 120.4(5) . . ?
C23 C24 C30 124.3(5) . . ?
C26 C25 C30 122.5(5) . . ?
C25 C26 C27 117.7(5) . . ?
C25 C26 C260 123.6(5) . . ?
C27 C26 C260 118.6(5) . . ?
C28 C27 C26 121.4(5) . . ?
C27 C28 C29 122.0(5) . . ?
C28 C29 C21 125.7(5) . . ?
C28 C29 C30 117.2(4) . . ?
C21 C29 C30 117.1(4) . . ?
C24 C30 C25 121.7(5) . . ?
C24 C30 C29 119.1(4) . . ?
C25 C30 C29 119.2(4) . . ?
C32 C31 C39 122.4(4) . . ?
C32 C31 S2 117.6(4) . . ?
C39 C31 S2 119.6(4) . . ?
O3 C32 C31 122.1(4) . . ?
O3 C32 C33 119.0(4) . . ?
C31 C32 C33 119.0(4) . . ?
O3 C32 Li2 46.7(3) . . ?
C31 C32 Li2 107.1(4) . . ?
C33 C32 Li2 114.0(4) . . ?
C34 C33 C32 118.1(5) . . ?
C34 C33 C330 121.1(5) . . ?
C32 C33 C330 120.7(4) . . ?
C33 C34 C40 123.9(5) . . ?
C36 C35 C40 123.2(5) . . ?
C35 C36 C37 117.0(5) . . ?
C35 C36 C360 120.9(5) . . ?
C37 C36 C360 122.0(5) . . ?
C38 C37 C36 121.0(5) . . ?
C37 C38 C39 122.5(5) . . ?
C38 C39 C40 116.6(5) . . ?
C38 C39 C31 125.6(5) . . ?
C40 C39 C31 117.8(5) . . ?
C35 C40 C39 119.6(5) . . ?
C35 C40 C34 121.6(5) . . ?
C39 C40 C34 118.7(5) . . ?
C42 C41 C49 122.1(4) . . ?
C42 C41 S2 117.1(4) . . ?
C49 C41 S2 120.2(4) . . ?
O4 C42 C41 121.6(4) . . ?
O4 C42 C43 119.0(4) . . ?
C41 C42 C43 119.3(4) . . ?
C44 C43 C42 117.6(5) . . ?
C44 C43 C430 122.1(5) . . ?
C42 C43 C430 120.3(4) . . ?
C43 C44 C50 123.2(5) . . ?
C46 C45 C50 122.5(5) . . ?
C45 C46 C47 116.4(5) . . ?
C45 C46 C460 123.6(5) . . ?
C47 C46 C460 119.9(5) . . ?
C48 C47 C46 122.9(5) . . ?
C47 C48 C49 120.8(5) . . ?
C48 C49 C41 125.7(5) . . ?
C48 C49 C50 117.2(5) . . ?
C41 C49 C50 117.1(4) . . ?
C45 C50 C44 120.6(5) . . ?
C45 C50 C49 119.7(5) . . ?
C44 C50 C49 119.5(5) . . ?
O5 C51 C52 124.4(5) . . ?
O5 C51 C510 116.3(5) . . ?
C52 C51 C510 119.3(5) . . ?
C53 C52 C51 127.4(5) . . ?
O6 C53 C52 124.7(5) . . ?
O6 C53 C530 114.3(5) . . ?
C52 C53 C530 121.0(5) . . ?
C133 C130 C13 112.0(4) . . ?
C133 C130 C131 108.9(5) . . ?
C13 C130 C131 109.5(5) . . ?
C133 C130 C132 107.1(4) . . ?
C13 C130 C132 111.9(4) . . ?
C131 C130 C132 107.4(4) . . ?
C162 C160 C163 109.2(6) . . ?
C162 C160 C16 109.8(6) . . ?
C163 C160 C16 111.8(5) . . ?
C162 C160 C161 109.5(6) . . ?
C163 C160 C161 108.0(6) . . ?
C16 C160 C161 108.6(5) . . ?
C233 C230 C231 107.8(5) . . ?
C233 C230 C232 107.9(5) . . ?
C231 C230 C232 110.1(5) . . ?
C233 C230 C23 111.0(5) . . ?
C231 C230 C23 109.3(5) . . ?
C232 C230 C23 110.6(5) . . ?
C261 C260 C262 107.8(5) . . ?
C261 C260 C263 108.3(5) . . ?
C262 C260 C263 110.3(5) . . ?
C261 C260 C26 111.2(4) . . ?
C262 C260 C26 109.2(5) . . ?
C263 C260 C26 109.9(4) . . ?
C331 C330 C333 107.4(5) . . ?
C331 C330 C332 107.3(5) . . ?
C333 C330 C332 109.6(5) . . ?
C331 C330 C33 112.1(5) . . ?
C333 C330 C33 112.1(5) . . ?
C332 C330 C33 108.2(5) . . ?
C361 C360 C363 107.4(5) . . ?
C361 C360 C362 109.8(6) . . ?
C363 C360 C362 110.4(5) . . ?
C361 C360 C36 111.7(5) . . ?
C363 C360 C36 110.4(5) . . ?
C362 C360 C36 107.2(5) . . ?
C43 C430 C432 111.6(5) . . ?
C43 C430 C431 111.3(4) . . ?
C432 C430 C431 106.6(5) . . ?
C43 C430 C433 110.5(5) . . ?
C432 C430 C433 107.8(5) . . ?
C431 C430 C433 108.9(5) . . ?
C461 C460 C462 109.0(5) . . ?
C461 C460 C463 109.3(5) . . ?
C462 C460 C463 109.1(5) . . ?
C461 C460 C46 111.4(5) . . ?
C462 C460 C46 108.7(5) . . ?
C463 C460 C46 109.2(5) . . ?
C511 C510 C513 110.5(6) . . ?
C511 C510 C512 107.6(6) . . ?
C513 C510 C512 107.8(6) . . ?
C511 C510 C51 114.5(5) . . ?
C513 C510 C51 108.5(5) . . ?
C512 C510 C51 107.8(5) . . ?
C533 C530 C532 108.9(5) . . ?
C533 C530 C531 109.4(5) . . ?
C532 C530 C531 109.1(5) . . ?
C533 C530 C53 110.3(4) . . ?
C532 C530 C53 106.3(4) . . ?
C531 C530 C53 112.7(5) . . ?
C14S C9S C14X 73.8(10) . . ?
C14S C9S C10X 31.6(12) . . ?
C14X C9S C10X 105.3(16) . . ?
C14S C9S C10S 118.4(8) . . ?
C14X C9S C10S 44.6(9) . . ?
C10X C9S C10S 149.9(15) . . ?
C11S C10S C9S 121.3(10) . . ?
C12S C11S C10S 117.1(10) . . ?
C11S C12S C13S 123.8(10) . . ?
C14S C13S C12S 116.2(10) . . ?
C9S C14S C13S 123.1(9) . . ?
C9S C14S C15S 115.0(8) . . ?
C13S C14S C15S 121.8(8) . . ?
C9S C14X C13X 118(2) . . ?
C9S C14X C15X 105.6(17) . . ?
C13X C14X C15X 136(2) . . ?
C12X C11X C10X 112(3) . . ?
C13X C12X C11X 110(3) . . ?
C14X C13X C12X 134(3) . . ?
C11X C10X C9S 139(3) . . ?
C17S C16S C21S 122.9(9) . . ?
C16S C17S C18S 120.6(9) . . ?
C17S C18S C19S 119.3(8) . . ?
C20S C19S C18S 117.5(8) . . ?
C19S C20S C21S 122.8(8) . . ?
C16S C21S C20S 116.7(7) . . ?
C16S C21S C22S 120.3(8) . . ?
C20S C21S C22S 122.8(7) . . ?
C24S C23S C28S 119.9(8) . . ?
C25S C24S C23S 119.8(8) . . ?
C26S C25S C24S 121.8(9) . . ?
C25S C26S C27S 119.7(9) . . ?
C28S C27S C26S 119.5(9) . . ?
C27S C28S C23S 119.2(8) . . ?
C27S C28S C29S 118.9(9) . . ?
C23S C28S C29S 121.6(9) . . ?
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 O3 2.346(3) . ?
Nd1 O1 2.355(3) . ?
Nd1 O4 2.357(3) . ?
Nd1 O2 2.371(3) . ?
Nd1 O6 2.408(3) . ?
Nd1 O5 2.449(3) . ?
Nd1 Li2 2.906(9) . ?
Nd1 Li1 2.977(9) . ?
Nd1 S1 3.0006(13) . ?
Nd1 S2 3.0680(13) . ?
S1 C11 1.787(5) . ?
S1 C21 1.797(5) . ?
O1 C12 1.335(6) . ?
O1 Li1 2.067(10) . ?
O1S C4S 1.449(6) . ?
O1S C1S 1.451(7) . ?
O1S Li1 1.932(10) . ?
C1S C2S 1.513(8) . ?
Li1 O2 1.904(10) . ?
Li1 O6 2.178(10) . ?
Li1 C12 2.685(10) . ?
S2 C31 1.801(5) . ?
S2 C41 1.802(5) . ?
O2 C22 1.339(6) . ?
O2S C5S 1.430(7) . ?
O2S C8S 1.451(7) . ?
O2S Li2 1.896(10) . ?
C2S C3S 1.527(8) . ?
Li2 O4 1.911(10) . ?
Li2 O3 2.045(10) . ?
Li2 O5 2.092(10) . ?
Li2 C32 2.713(11) . ?
O3 C32 1.329(6) . ?
C3S C4S 1.523(8) . ?
O4 C42 1.324(6) . ?
O5 C51 1.274(6) . ?
C5S C6S 1.499(9) . ?
O6 C53 1.295(6) . ?
C6S C7S 1.519(9) . ?
C7S C8S 1.486(9) . ?
C11 C12 1.392(7) . ?
C11 C19 1.431(7) . ?
C12 C13 1.446(7) . ?
C13 C14 1.372(7) . ?
C13 C130 1.539(7) . ?
C14 C20 1.415(7) . ?
C15 C16 1.374(7) . ?
C15 C20 1.410(7) . ?
C16 C17 1.417(7) . ?
C16 C160 1.539(7) . ?
C17 C18 1.372(7) . ?
C18 C19 1.412(7) . ?
C19 C20 1.419(7) . ?
C21 C22 1.394(7) . ?
C21 C29 1.419(7) . ?
C22 C23 1.446(7) . ?
C23 C24 1.360(7) . ?
C23 C230 1.553(7) . ?
C24 C30 1.405(7) . ?
C25 C26 1.367(7) . ?
C25 C30 1.427(7) . ?
C26 C27 1.419(7) . ?
C26 C260 1.543(7) . ?
C27 C28 1.371(7) . ?
C28 C29 1.412(7) . ?
C29 C30 1.429(7) . ?
C31 C32 1.391(7) . ?
C31 C39 1.425(7) . ?
C32 C33 1.458(7) . ?
C33 C34 1.350(7) . ?
C33 C330 1.546(7) . ?
C34 C40 1.425(7) . ?
C35 C36 1.373(8) . ?
C35 C40 1.409(7) . ?
C36 C37 1.414(7) . ?
C36 C360 1.540(7) . ?
C37 C38 1.379(7) . ?
C38 C39 1.409(7) . ?
C39 C40 1.422(7) . ?
C41 C42 1.404(7) . ?
C41 C49 1.422(7) . ?
C42 C43 1.453(7) . ?
C43 C44 1.368(7) . ?
C43 C430 1.532(7) . ?
C44 C50 1.419(7) . ?
C45 C46 1.384(8) . ?
C45 C50 1.418(7) . ?
C46 C47 1.421(8) . ?
C46 C460 1.546(7) . ?
C47 C48 1.374(7) . ?
C48 C49 1.419(7) . ?
C49 C50 1.428(7) . ?
C51 C52 1.407(7) . ?
C51 C510 1.544(7) . ?
C52 C53 1.384(7) . ?
C53 C530 1.544(7) . ?
C130 C133 1.530(7) . ?
C130 C131 1.540(8) . ?
C130 C132 1.548(7) . ?
C160 C162 1.520(11) . ?
C160 C163 1.538(8) . ?
C160 C161 1.548(10) . ?
C230 C233 1.535(8) . ?
C230 C231 1.537(9) . ?
C230 C232 1.538(8) . ?
C260 C261 1.528(7) . ?
C260 C262 1.531(8) . ?
C260 C263 1.531(7) . ?
C330 C331 1.534(8) . ?
C330 C333 1.536(8) . ?
C330 C332 1.546(8) . ?
C360 C361 1.513(8) . ?
C360 C363 1.538(8) . ?
C360 C362 1.539(9) . ?
C430 C432 1.533(7) . ?
C430 C431 1.547(8) . ?
C430 C433 1.548(8) . ?
C460 C461 1.520(9) . ?
C460 C462 1.534(8) . ?
C460 C463 1.538(8) . ?
C510 C511 1.503(9) . ?
C510 C513 1.506(8) . ?
C510 C512 1.532(9) . ?
C530 C533 1.503(8) . ?
C530 C532 1.527(8) . ?
C530 C531 1.531(8) . ?
C9S C14S 1.383(7) . ?
C9S C14X 1.392(8) . ?
C9S C10X 1.410(8) . ?
C9S C10S 1.416(7) . ?
C10S C11S 1.403(7) . ?
C11S C12S 1.396(7) . ?
C12S C13S 1.407(8) . ?
C13S C14S 1.396(7) . ?
C14S C15S 1.473(9) . ?
C14X C13X 1.396(8) . ?
C14X C15X 1.476(10) . ?
C11X C12X 1.402(8) . ?
C11X C10X 1.406(8) . ?
C12X C13X 1.399(8) . ?
C16S C17S 1.342(11) . ?
C16S C21S 1.368(10) . ?
C17S C18S 1.375(13) . ?
C18S C19S 1.413(13) . ?
C19S C20S 1.377(11) . ?
C20S C21S 1.388(10) . ?
C21S C22S 1.487(8) . ?
C23S C24S 1.375(11) . ?
C23S C28S 1.406(11) . ?
C24S C25S 1.373(12) . ?
C25S C26S 1.350(12) . ?
C26S C27S 1.408(13) . ?
C27S C28S 1.387(12) . ?
C28S C29S 1.464(9) . ?
