#------------------------------------------------------------------------------
#$Date: 2016-03-21 15:06:22 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178737 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/48/4084876.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_4084876
loop_
_publ_author_name
'Zhang, Min'
'Ni, Xufeng'
'Shen, Zhiquan'
_publ_section_title
;
 Synthesis of Bimetallic Bis(phenolate) N-Heterocyclic Carbene Lanthanide
 Complexes and Their Applications in the Ring-Opening Polymerization
 ofl-Lactide
;
_journal_issue                   23
_journal_name_full               Organometallics
_journal_page_first              6861
_journal_paper_doi               10.1021/om500930m
_journal_volume                  33
_journal_year                    2014
_chemical_formula_moiety         'C70 H104 Li N4 Nd O5'
_chemical_formula_sum            'C70 H104 Li N4 Nd O5'
_chemical_formula_weight         1232.75
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 101.532(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   29.884(3)
_cell_length_b                   16.1472(14)
_cell_length_c                   15.8744(18)
_cell_measurement_reflns_used    4387
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      29.4479
_cell_measurement_theta_min      3.2529
_cell_volume                     7505.4(13)
_computing_cell_refinement       'CrysAlis PRO (Agilent Technologies, 2011)'
_computing_data_collection       'CrysAlis PRO'
_computing_data_reduction        'CrysAlis PRO'
_computing_molecular_graphics    'OLEX2 (Dolomanov et al., 2009)'
_computing_publication_material  OLEX2
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      170(2)
_diffrn_detector_area_resol_mean 10.3592
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω 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  0.0508
_diffrn_reflns_av_sigmaI/netI    0.0719
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16053
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.26
_exptl_absorpt_coefficient_mu    0.736
_exptl_absorpt_correction_T_max  0.8084
_exptl_absorpt_correction_T_min  0.7816
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis PRO (Agilent Technologies, 2011) 
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.091
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2620
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.123
_refine_diff_density_min         -1.280
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.200
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     421
_refine_ls_number_reflns         6857
_refine_ls_number_restraints     546
_refine_ls_restrained_S_all      1.174
_refine_ls_R_factor_all          0.1130
_refine_ls_R_factor_gt           0.0946
_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)+(0.0376P)²+183.2829P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2307
_refine_ls_wR_factor_ref         0.2411
_reflns_number_gt                5709
_reflns_number_total             6857
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om500930m_si_002.cif
_cod_data_source_block           130530_nd_nhc
_cod_depositor_comments
'Adding full bibliography for 4084876--4084881.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4084876
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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 0.0000 0.17284(4) 0.7500 0.0327(2) Uani 1 2 d S . .
O1 O 0.0664(3) 0.1592(5) 0.8494(5) 0.090(3) Uani 1 1 d . . .
O2 O 0.0361(3) 0.2445(4) 0.6600(5) 0.076(3) Uani 1 1 d . . .
O3 O 0.1615(4) 0.2040(9) 0.7294(8) 0.047(3) Uani 0.50 1 d P . .
N1 N 0.0556(4) 0.0647(5) 0.6020(6) 0.070(3) Uani 1 1 d . . .
N2 N 0.0783(4) 0.0099(5) 0.7266(6) 0.078(4) Uani 1 1 d . . .
C1 C 0.0503(4) 0.2644(6) 0.5885(6) 0.045(2) Uani 1 1 d . . .
C2 C 0.0654(4) 0.3451(6) 0.5720(6) 0.048(2) Uani 1 1 d . . .
C3 C 0.0838(3) 0.3556(6) 0.4982(6) 0.043(2) Uani 1 1 d . . .
H3 H 0.0953 0.4088 0.4882 0.052 Uiso 1 1 calc R . .
C4 C 0.0864(3) 0.2930(6) 0.4380(6) 0.046(2) Uani 1 1 d . . .
C5 C 0.0691(4) 0.2164(6) 0.4539(6) 0.045(2) Uani 1 1 d . . .
H5 H 0.0698 0.1730 0.4139 0.054 Uiso 1 1 calc R . .
C6 C 0.0510(4) 0.2007(6) 0.5252(6) 0.053(3) Uani 1 1 d . . .
C7 C 0.0301(5) 0.1172(6) 0.5356(6) 0.070(4) Uani 1 1 d . . .
H7A H -0.0007 0.1261 0.5482 0.083 Uiso 1 1 calc R . .
H7B H 0.0261 0.0874 0.4801 0.083 Uiso 1 1 calc R . .
C8 C 0.0454(5) 0.0563(6) 0.6801(7) 0.070(4) Uani 1 1 d . . .
C9 C 0.1135(6) -0.0178(8) 0.6803(8) 0.094(5) Uani 1 1 d . . .
H9A H 0.1142 -0.0789 0.6760 0.112 Uiso 1 1 calc R . .
H9B H 0.1441 0.0025 0.7082 0.112 Uiso 1 1 calc R . .
C10 C 0.0972(6) 0.0222(7) 0.5924(8) 0.091(5) Uani 1 1 d . . .
H10A H 0.1201 0.0617 0.5791 0.109 Uiso 1 1 calc R . .
H10B H 0.0908 -0.0202 0.5465 0.109 Uiso 1 1 calc R . .
C11 C 0.0806(6) -0.0094(7) 0.8169(7) 0.082(5) Uani 1 1 d . . .
H11A H 0.0886 -0.0686 0.8262 0.098 Uiso 1 1 calc R . .
H11B H 0.0499 -0.0013 0.8301 0.098 Uiso 1 1 calc R . .
C12 C 0.1142(4) 0.0408(7) 0.8792(7) 0.062(3) Uani 1 1 d . . .
C13 C 0.1034(4) 0.1241(7) 0.8973(6) 0.059(3) Uani 1 1 d . . .
C14 C 0.1321(3) 0.1672(7) 0.9663(7) 0.0554(19) Uani 1 1 d U . .
C15 C 0.1725(4) 0.1275(8) 1.0035(9) 0.0670(19) Uani 1 1 d U A .
H15 H 0.1929 0.1552 1.0483 0.080 Uiso 1 1 calc R . .
C16 C 0.1852(4) 0.0468(8) 0.9777(10) 0.076(2) Uani 1 1 d U . .
C17 C 0.1550(4) 0.0077(8) 0.9194(9) 0.071(2) Uani 1 1 d U A .
H17 H 0.1620 -0.0470 0.9043 0.085 Uiso 1 1 calc R . .
C18 C 0.0617(4) 0.4170(6) 0.6323(6) 0.051(2) Uani 1 1 d U . .
C19 C 0.0849(5) 0.4001(8) 0.7233(7) 0.078(3) Uani 1 1 d U . .
H19A H 0.0768 0.3444 0.7398 0.117 Uiso 1 1 calc R . .
H19B H 0.0750 0.4410 0.7613 0.117 Uiso 1 1 calc R . .
H19C H 0.1180 0.4038 0.7283 0.117 Uiso 1 1 calc R . .
C20 C 0.0096(4) 0.4300(7) 0.6317(8) 0.065(3) Uani 1 1 d U . .
H20A H -0.0073 0.4340 0.5722 0.098 Uiso 1 1 calc R . .
H20B H 0.0055 0.4811 0.6625 0.098 Uiso 1 1 calc R . .
H20C H -0.0019 0.3829 0.6600 0.098 Uiso 1 1 calc R . .
C21 C 0.0798(5) 0.4969(7) 0.6017(8) 0.071(3) Uani 1 1 d U . .
H21A H 0.1123 0.4904 0.6005 0.107 Uiso 1 1 calc R . .
H21B H 0.0760 0.5420 0.6410 0.107 Uiso 1 1 calc R . .
H21C H 0.0628 0.5100 0.5437 0.107 Uiso 1 1 calc R . .
C22 C 0.1072(4) 0.3083(7) 0.3588(7) 0.059(3) Uani 1 1 d U . .
C23 C 0.1485(5) 0.2537(9) 0.3630(9) 0.084(3) Uani 1 1 d U . .
H23A H 0.1709 0.2658 0.4157 0.126 Uiso 1 1 calc R . .
H23B H 0.1623 0.2643 0.3129 0.126 Uiso 1 1 calc R . .
H23C H 0.1393 0.1955 0.3632 0.126 Uiso 1 1 calc R . .
C24 C 0.0730(5) 0.2874(11) 0.2791(8) 0.094(4) Uani 1 1 d U . .
H24A H 0.0616 0.2310 0.2840 0.142 Uiso 1 1 calc R . .
H24B H 0.0874 0.2908 0.2290 0.142 Uiso 1 1 calc R . .
H24C H 0.0474 0.3265 0.2723 0.142 Uiso 1 1 calc R . .
C25 C 0.1238(5) 0.3987(8) 0.3539(8) 0.078(3) Uani 1 1 d U . .
H25A H 0.0977 0.4364 0.3484 0.118 Uiso 1 1 calc R . .
H25B H 0.1381 0.4049 0.3038 0.118 Uiso 1 1 calc R . .
H25C H 0.1461 0.4119 0.4063 0.118 Uiso 1 1 calc R . .
C26 C 0.2283(7) 0.0189(11) 1.0639(14) 0.074(2) Uani 0.558(11) 1 d PDU A 1
C27 C 0.2692(7) 0.0675(13) 1.0458(16) 0.082(3) Uani 0.558(11) 1 d PDU A 1
H27A H 0.2954 0.0303 1.0497 0.123 Uiso 0.558(11) 1 calc PR A 1
H27B H 0.2768 0.1121 1.0881 0.123 Uiso 0.558(11) 1 calc PR A 1
H27C H 0.2616 0.0913 0.9879 0.123 Uiso 0.558(11) 1 calc PR A 1
C28 C 0.2284(8) 0.0274(14) 1.1609(15) 0.087(3) Uani 0.558(11) 1 d PDU A 1
H28A H 0.2224 0.0852 1.1740 0.130 Uiso 0.558(11) 1 calc PR A 1
H28B H 0.2583 0.0108 1.1941 0.130 Uiso 0.558(11) 1 calc PR A 1
H28C H 0.2047 -0.0082 1.1760 0.130 Uiso 0.558(11) 1 calc PR A 1
C29 C 0.2361(8) -0.0731(12) 1.0474(16) 0.082(3) Uani 0.558(11) 1 d PDU A 1
H29A H 0.2354 -0.1049 1.0997 0.123 Uiso 0.558(11) 1 calc PR A 1
H29B H 0.2659 -0.0801 1.0314 0.123 Uiso 0.558(11) 1 calc PR A 1
H29C H 0.2120 -0.0930 1.0006 0.123 Uiso 0.558(11) 1 calc PR A 1
C30 C 0.1197(4) 0.2508(7) 0.9978(7) 0.053(2) Uani 1 1 d U . .
C31 C 0.1544(4) 0.2815(8) 1.0746(7) 0.066(3) Uani 1 1 d U . .
H31A H 0.1586 0.2396 1.1202 0.098 Uiso 1 1 calc R . .
H31B H 0.1435 0.3330 1.0960 0.098 Uiso 1 1 calc R . .
H31C H 0.1836 0.2916 1.0573 0.098 Uiso 1 1 calc R . .
C32 C 0.0731(4) 0.2466(8) 1.0235(7) 0.062(3) Uani 1 1 d U . .
H32A H 0.0499 0.2293 0.9738 0.092 Uiso 1 1 calc R . .
H32B H 0.0652 0.3013 1.0429 0.092 Uiso 1 1 calc R . .
H32C H 0.0743 0.2064 1.0702 0.092 Uiso 1 1 calc R . .
C33 C 0.1172(4) 0.3160(7) 0.9270(7) 0.062(3) Uani 1 1 d U . .
H33A H 0.1477 0.3249 0.9149 0.093 Uiso 1 1 calc R . .
H33B H 0.1056 0.3681 0.9459 0.093 Uiso 1 1 calc R . .
H33C H 0.0966 0.2967 0.8747 0.093 Uiso 1 1 calc R . .
C34 C 0.1985(8) 0.198(2) 0.7848(16) 0.083(5) Uani 0.50 1 d PU . .
H34A H 0.2031 0.1400 0.8047 0.100 Uiso 0.50 1 calc PR . .
H34B H 0.1968 0.2332 0.8352 0.100 Uiso 0.50 1 calc PR . .
C35 C 0.2346(9) 0.223(2) 0.7494(18) 0.091(5) Uani 0.50 1 d PU . .
H35A H 0.2552 0.2579 0.7914 0.109 Uiso 0.50 1 calc PR . .
H35B H 0.2521 0.1733 0.7383 0.109 Uiso 0.50 1 calc PR . .
C36 C 0.2227(8) 0.264(2) 0.6787(17) 0.088(5) Uani 0.50 1 d PU . .
H36A H 0.2413 0.2485 0.6360 0.106 Uiso 0.50 1 calc PR . .
H36B H 0.2240 0.3242 0.6882 0.106 Uiso 0.50 1 calc PR . .
C37 C 0.1762(8) 0.234(2) 0.6545(16) 0.085(5) Uani 0.50 1 d PU . .
H37A H 0.1560 0.2791 0.6278 0.103 Uiso 0.50 1 calc PR . .
H37B H 0.1746 0.1884 0.6119 0.103 Uiso 0.50 1 calc PR . .
Li1 Li 0.1012(12) 0.210(2) 0.748(2) 0.054(9) Uani 0.50 1 d P . .
C26A C 0.2319(9) 0.0093(13) 0.9946(16) 0.074(2) Uani 0.442(11) 1 d PDU A 2
C28A C 0.2471(11) 0.0111(18) 1.0851(18) 0.087(3) Uani 0.442(11) 1 d PDU A 2
H28D H 0.2453 0.0679 1.1060 0.130 Uiso 0.442(11) 1 calc PR A 2
H28E H 0.2787 -0.0084 1.0999 0.130 Uiso 0.442(11) 1 calc PR A 2
H28F H 0.2276 -0.0251 1.1121 0.130 Uiso 0.442(11) 1 calc PR A 2
C29A C 0.2359(10) -0.0758(15) 0.975(2) 0.082(3) Uani 0.442(11) 1 d PDU A 2
H29D H 0.2079 -0.1050 0.9806 0.123 Uiso 0.442(11) 1 calc PR A 2
H29E H 0.2620 -0.0999 1.0143 0.123 Uiso 0.442(11) 1 calc PR A 2
H29F H 0.2404 -0.0813 0.9155 0.123 Uiso 0.442(11) 1 calc PR A 2
C27A C 0.2680(9) 0.0470(17) 0.9636(19) 0.082(3) Uani 0.442(11) 1 d PDU A 2
H27D H 0.2633 0.0395 0.9012 0.123 Uiso 0.442(11) 1 calc PR A 2
H27E H 0.2970 0.0213 0.9910 0.123 Uiso 0.442(11) 1 calc PR A 2
H27F H 0.2689 0.1062 0.9771 0.123 Uiso 0.442(11) 1 calc PR A 2
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'
N N 0.0061 0.0033 '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'
O O 0.0106 0.0060 '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
O2 Nd1 O2 118.7(3) 2_556 .
O2 Nd1 O1 94.0(3) 2_556 .
O2 Nd1 O1 91.6(4) . .
O2 Nd1 O1 91.6(4) 2_556 2_556
O2 Nd1 O1 94.0(3) . 2_556
O1 Nd1 O1 169.0(4) . 2_556
O2 Nd1 C8 163.6(3) 2_556 .
O2 Nd1 C8 75.8(3) . .
O1 Nd1 C8 77.1(4) . .
O1 Nd1 C8 95.0(4) 2_556 .
O2 Nd1 C8 75.8(3) 2_556 2_556
O2 Nd1 C8 163.6(3) . 2_556
O1 Nd1 C8 95.0(4) . 2_556
O1 Nd1 C8 77.1(4) 2_556 2_556
C8 Nd1 C8 91.0(5) . 2_556
O2 Nd1 Li1 46.1(7) 2_556 2_556
O2 Nd1 Li1 119.9(7) . 2_556
O1 Nd1 Li1 136.7(7) . 2_556
O1 Nd1 Li1 46.3(7) 2_556 2_556
C8 Nd1 Li1 135.7(8) . 2_556
C8 Nd1 Li1 63.5(8) 2_556 2_556
O2 Nd1 Li1 119.9(7) 2_556 .
O2 Nd1 Li1 46.1(7) . .
O1 Nd1 Li1 46.3(7) . .
O1 Nd1 Li1 136.7(7) 2_556 .
C8 Nd1 Li1 63.5(8) . .
C8 Nd1 Li1 135.7(8) 2_556 .
Li1 Nd1 Li1 157.8(15) 2_556 .
C13 O1 Li1 96.5(12) . .
C13 O1 Nd1 159.9(7) . .
Li1 O1 Nd1 86.1(9) . .
C1 O2 Li1 102.0(11) . .
C1 O2 Nd1 159.0(7) . .
Li1 O2 Nd1 86.7(9) . .
C34 O3 C37 103.3(17) . .
C34 O3 Li1 128.5(17) . .
C37 O3 Li1 125.2(17) . .
C8 N1 C7 123.3(10) . .
C8 N1 C10 113.9(10) . .
C7 N1 C10 122.6(9) . .
C8 N2 C11 123.4(10) . .
C8 N2 C9 114.6(9) . .
C11 N2 C9 122.0(11) . .
O2 C1 C2 123.1(9) . .
O2 C1 C6 118.4(9) . .
C2 C1 C6 118.5(8) . .
C3 C2 C1 117.3(9) . .
C3 C2 C18 121.6(9) . .
C1 C2 C18 121.2(8) . .
C2 C3 C4 124.5(9) . .
C2 C3 H3 117.8 . .
C4 C3 H3 117.8 . .
C5 C4 C3 116.5(8) . .
C5 C4 C22 121.6(9) . .
C3 C4 C22 122.0(9) . .
C6 C5 C4 122.7(9) . .
C6 C5 H5 118.7 . .
C4 C5 H5 118.7 . .
C5 C6 C1 120.4(9) . .
C5 C6 C7 119.8(9) . .
C1 C6 C7 119.8(8) . .
N1 C7 C6 115.8(11) . .
N1 C7 H7A 108.3 . .
C6 C7 H7A 108.3 . .
N1 C7 H7B 108.3 . .
C6 C7 H7B 108.3 . .
H7A C7 H7B 107.4 . .
N2 C8 N1 106.9(10) . .
N2 C8 Nd1 122.8(7) . .
N1 C8 Nd1 122.5(7) . .
N2 C9 C10 101.5(11) . .
N2 C9 H9A 111.5 . .
C10 C9 H9A 111.5 . .
N2 C9 H9B 111.5 . .
C10 C9 H9B 111.5 . .
H9A C9 H9B 109.3 . .
N1 C10 C9 103.2(9) . .
N1 C10 H10A 111.1 . .
C9 C10 H10A 111.1 . .
N1 C10 H10B 111.1 . .
C9 C10 H10B 111.1 . .
H10A C10 H10B 109.1 . .
N2 C11 C12 115.4(11) . .
N2 C11 H11A 108.4 . .
C12 C11 H11A 108.4 . .
N2 C11 H11B 108.4 . .
C12 C11 H11B 108.4 . .
H11A C11 H11B 107.5 . .
C17 C12 C13 119.4(13) . .
C17 C12 C11 120.9(11) . .
C13 C12 C11 119.7(11) . .
O1 C13 C12 118.7(11) . .
O1 C13 C14 122.0(9) . .
C12 C13 C14 119.3(11) . .
O1 C13 Li1 54.4(9) . .
C12 C13 Li1 105.6(10) . .
C14 C13 Li1 109.0(11) . .
C15 C14 C13 116.0(11) . .
C15 C14 C30 121.3(11) . .
C13 C14 C30 122.7(9) . .
C14 C15 C16 123.5(13) . .
C14 C15 H15 118.2 . .
C16 C15 H15 118.2 . .
C17 C16 C15 116.8(12) . .
C17 C16 C26A 114.6(14) . .
C15 C16 C26A 127.2(14) . .
C17 C16 C26 136.4(12) . .
C15 C16 C26 101.9(12) . .
C26A C16 C26 40.3(11) . .
C16 C17 C12 124.3(13) . .
C16 C17 H17 117.8 . .
C12 C17 H17 117.8 . .
C19 C18 C21 109.7(10) . .
C19 C18 C2 112.9(9) . .
C21 C18 C2 111.8(9) . .
C19 C18 C20 107.4(10) . .
C21 C18 C20 107.5(9) . .
C2 C18 C20 107.2(9) . .
C18 C19 H19A 109.5 . .
C18 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C18 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C18 C20 H20A 109.5 . .
C18 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C18 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C18 C21 H21A 109.5 . .
C18 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C18 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C24 C22 C23 108.7(11) . .
C24 C22 C4 109.6(9) . .
C23 C22 C4 109.4(10) . .
C24 C22 C25 110.0(11) . .
C23 C22 C25 106.7(10) . .
C4 C22 C25 112.4(9) . .
C22 C23 H23A 109.5 . .
C22 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C22 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C22 C24 H24A 109.5 . .
C22 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C22 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C22 C25 H25A 109.5 . .
C22 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C22 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C27 C26 C29 108.1(13) . .
C27 C26 C28 107.4(14) . .
C29 C26 C28 106.6(14) . .
C27 C26 C16 102.3(15) . .
C29 C26 C16 103.3(16) . .
C28 C26 C16 127.9(16) . .
C14 C30 C31 112.6(9) . .
C14 C30 C32 110.1(9) . .
C31 C30 C32 108.3(9) . .
C14 C30 C33 110.5(9) . .
C31 C30 C33 106.9(10) . .
C32 C30 C33 108.2(9) . .
C30 C31 H31A 109.5 . .
C30 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C30 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C30 C32 H32A 109.5 . .
C30 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C30 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C30 C33 H33A 109.5 . .
C30 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C30 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
O3 C34 C35 110(2) . .
O3 C34 H34A 109.7 . .
C35 C34 H34A 109.7 . .
O3 C34 H34B 109.7 . .
C35 C34 H34B 109.7 . .
H34A C34 H34B 108.2 . .
C36 C35 C34 114(3) . .
C36 C35 H35A 108.8 . .
C34 C35 H35A 108.8 . .
C36 C35 H35B 108.8 . .
C34 C35 H35B 108.8 . .
H35A C35 H35B 107.7 . .
C35 C36 C37 98(3) . .
C35 C36 H36A 112.1 . .
C37 C36 H36A 112.1 . .
C35 C36 H36B 112.1 . .
C37 C36 H36B 112.1 . .
H36A C36 H36B 109.7 . .
O3 C37 C36 109(2) . .
O3 C37 H37A 109.8 . .
C36 C37 H37A 109.8 . .
O3 C37 H37B 109.8 . .
C36 C37 H37B 109.8 . .
H37A C37 H37B 108.3 . .
O3 Li1 O2 131.1(17) . .
O3 Li1 O1 133.7(19) . .
O2 Li1 O1 94.0(13) . .
O3 Li1 C13 104.6(16) . .
O2 Li1 C13 122.5(14) . .
O1 Li1 C13 29.0(5) . .
O3 Li1 Nd1 164(2) . .
O2 Li1 Nd1 47.2(7) . .
O1 Li1 Nd1 47.6(7) . .
C13 Li1 Nd1 75.3(8) . .
C27A C26A C28A 103.5(18) . .
C27A C26A C29A 103.6(17) . .
C28A C26A C29A 102.7(17) . .
C27A C26A C16 121(2) . .
C28A C26A C16 106(2) . .
C29A C26A C16 118(2) . .
C26A C28A H28D 109.5 . .
C26A C28A H28E 109.5 . .
H28D C28A H28E 109.5 . .
C26A C28A H28F 109.5 . .
H28D C28A H28F 109.5 . .
H28E C28A H28F 109.5 . .
C26A C29A H29D 109.5 . .
C26A C29A H29E 109.5 . .
H29D C29A H29E 109.5 . .
C26A C29A H29F 109.5 . .
H29D C29A H29F 109.5 . .
H29E C29A H29F 109.5 . .
C26A C27A H27D 109.5 . .
C26A C27A H27E 109.5 . .
H27D C27A H27E 109.5 . .
C26A C27A H27F 109.5 . .
H27D C27A H27F 109.5 . .
H27E C27A H27F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nd1 O2 2.271(7) 2_556
Nd1 O2 2.271(7) .
Nd1 O1 2.286(8) .
Nd1 O1 2.286(8) 2_556
Nd1 C8 2.686(11) .
Nd1 C8 2.686(11) 2_556
Nd1 Li1 3.09(3) 2_556
Nd1 Li1 3.09(3) .
O1 C13 1.336(13) .
O1 Li1 2.24(3) .
O2 C1 1.328(10) .
O2 Li1 2.23(4) .
O3 C34 1.27(3) .
O3 C37 1.43(3) .
O3 Li1 1.88(3) .
N1 C8 1.342(12) .
N1 C7 1.445(14) .
N1 C10 1.454(16) .
N2 C8 1.336(16) .
N2 C11 1.454(13) .
N2 C9 1.468(15) .
C1 C2 1.421(13) .
C1 C6 1.441(13) .
C2 C3 1.401(13) .
C2 C18 1.522(13) .
C3 C4 1.405(13) .
C3 H3 0.9500 .
C4 C5 1.382(14) .
C4 C22 1.530(13) .
C5 C6 1.373(13) .
C5 H5 0.9500 .
C6 C7 1.509(14) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C9 C10 1.526(17) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 C12 1.498(19) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 C17 1.366(16) .
C12 C13 1.426(14) .
C13 C14 1.430(16) .
C13 Li1 2.73(3) .
C14 C15 1.392(14) .
C14 C30 1.510(15) .
C15 C16 1.440(17) .
C15 H15 0.9500 .
C16 C17 1.318(18) .
C16 C26A 1.49(3) .
C16 C26 1.74(3) .
C17 H17 0.9500 .
C18 C19 1.496(15) .
C18 C21 1.518(15) .
C18 C20 1.568(16) .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 C24 1.498(17) .
C22 C23 1.508(17) .
C22 C25 1.547(17) .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 C27 1.528(19) .
C26 C29 1.534(19) .
C26 C28 1.545(19) .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 C31 1.517(15) .
C30 C32 1.530(14) .
C30 C33 1.531(15) .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C34 C35 1.37(3) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 C36 1.29(4) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 C37 1.45(3) .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C26A C27A 1.41(2) .
C26A C28A 1.42(2) .
C26A C29A 1.42(2) .
C28A H28D 0.9800 .
C28A H28E 0.9800 .
C28A H28F 0.9800 .
C29A H29D 0.9800 .
C29A H29E 0.9800 .
C29A H29F 0.9800 .
C27A H27D 0.9800 .
C27A H27E 0.9800 .
C27A H27F 0.9800 .
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
O2 Nd1 O1 C13 133(2) 2_556
O2 Nd1 O1 C13 -108(2) .
O1 Nd1 O1 C13 13(2) 2_556
C8 Nd1 O1 C13 -33(2) .
C8 Nd1 O1 C13 57(2) 2_556
Li1 Nd1 O1 C13 113(3) 2_556
Li1 Nd1 O1 C13 -98(3) .
O2 Nd1 O1 Li1 -128.5(11) 2_556
O2 Nd1 O1 Li1 -9.6(11) .
O1 Nd1 O1 Li1 111.1(10) 2_556
C8 Nd1 O1 Li1 65.5(11) .
C8 Nd1 O1 Li1 155.4(11) 2_556
Li1 Nd1 O1 Li1 -149(2) 2_556
O2 Nd1 O2 C1 -139(2) 2_556
O1 Nd1 O2 C1 125(2) .
O1 Nd1 O2 C1 -45(2) 2_556
C8 Nd1 O2 C1 49(2) .
C8 Nd1 O2 C1 11(3) 2_556
Li1 Nd1 O2 C1 -86(2) 2_556
Li1 Nd1 O2 C1 115(2) .
O2 Nd1 O2 Li1 105.1(10) 2_556
O1 Nd1 O2 Li1 9.6(10) .
O1 Nd1 O2 Li1 -160.9(10) 2_556
C8 Nd1 O2 Li1 -66.7(11) .
C8 Nd1 O2 Li1 -104.3(17) 2_556
Li1 Nd1 O2 Li1 158.4(15) 2_556
Li1 O2 C1 C2 -87.4(15) .
Nd1 O2 C1 C2 159.7(15) .
Li1 O2 C1 C6 91.6(15) .
Nd1 O2 C1 C6 -21(3) .
O2 C1 C2 C3 173.7(10) .
C6 C1 C2 C3 -5.4(15) .
O2 C1 C2 C18 -6.4(16) .
C6 C1 C2 C18 174.6(10) .
C1 C2 C3 C4 2.8(15) .
C18 C2 C3 C4 -177.1(10) .
C2 C3 C4 C5 0.5(15) .
C2 C3 C4 C22 -179.6(10) .
C3 C4 C5 C6 -1.2(16) .
C22 C4 C5 C6 178.9(10) .
C4 C5 C6 C1 -1.5(17) .
C4 C5 C6 C7 176.3(10) .
O2 C1 C6 C5 -174.3(10) .
C2 C1 C6 C5 4.9(16) .
O2 C1 C6 C7 8.0(16) .
C2 C1 C6 C7 -172.9(10) .
C8 N1 C7 C6 99.9(14) .
C10 N1 C7 C6 -74.3(14) .
C5 C6 C7 N1 109.1(11) .
C1 C6 C7 N1 -73.2(14) .
C11 N2 C8 N1 176.5(12) .
C9 N2 C8 N1 -1.0(16) .
C11 N2 C8 Nd1 26.9(17) .
C9 N2 C8 Nd1 -150.7(9) .
C7 N1 C8 N2 -174.2(11) .
C10 N1 C8 N2 0.4(15) .
C7 N1 C8 Nd1 -24.5(17) .
C10 N1 C8 Nd1 150.2(10) .
O2 Nd1 C8 N2 -36(2) 2_556
O2 Nd1 C8 N2 117.6(11) .
O1 Nd1 C8 N2 22.6(10) .
O1 Nd1 C8 N2 -149.5(10) 2_556
C8 Nd1 C8 N2 -72.4(9) 2_556
Li1 Nd1 C8 N2 -124.0(14) 2_556
Li1 Nd1 C8 N2 69.9(12) .
O2 Nd1 C8 N1 178.9(11) 2_556
O2 Nd1 C8 N1 -27.5(11) .
O1 Nd1 C8 N1 -122.5(12) .
O1 Nd1 C8 N1 65.4(12) 2_556
C8 Nd1 C8 N1 142.6(14) 2_556
Li1 Nd1 C8 N1 91.0(15) 2_556
Li1 Nd1 C8 N1 -75.1(13) .
C8 N2 C9 C10 1.1(16) .
C11 N2 C9 C10 -176.4(12) .
C8 N1 C10 C9 0.3(16) .
C7 N1 C10 C9 175.0(12) .
N2 C9 C10 N1 -0.7(14) .
C8 N2 C11 C12 -101.2(16) .
C9 N2 C11 C12 76.1(14) .
N2 C11 C12 C17 -103.9(12) .
N2 C11 C12 C13 76.4(13) .
Li1 O1 C13 C12 -89.1(14) .
Nd1 O1 C13 C12 7(3) .
Li1 O1 C13 C14 91.5(14) .
Nd1 O1 C13 C14 -172.0(18) .
Nd1 O1 C13 Li1 97(3) .
C17 C12 C13 O1 171.1(11) .
C11 C12 C13 O1 -9.2(15) .
C17 C12 C13 C14 -9.5(15) .
C11 C12 C13 C14 170.2(10) .
C17 C12 C13 Li1 113.5(12) .
C11 C12 C13 Li1 -66.8(13) .
O1 C13 C14 C15 -171.9(11) .
C12 C13 C14 C15 8.8(15) .
Li1 C13 C14 C15 -112.5(12) .
O1 C13 C14 C30 8.1(17) .
C12 C13 C14 C30 -171.3(9) .
Li1 C13 C14 C30 67.5(13) .
C13 C14 C15 C16 -2.0(16) .
C30 C14 C15 C16 178.0(11) .
C14 C15 C16 C17 -4.3(19) .
C14 C15 C16 C26A 161.4(15) .
C14 C15 C16 C26 -163.6(11) .
C15 C16 C17 C12 3.9(19) .
C26A C16 C17 C12 -163.6(13) .
C26 C16 C17 C12 153.7(14) .
C13 C12 C17 C16 2.9(18) .
C11 C12 C17 C16 -176.8(12) .
C3 C2 C18 C19 -124.2(11) .
C1 C2 C18 C19 55.8(15) .
C3 C2 C18 C21 0.1(15) .
C1 C2 C18 C21 -179.8(10) .
C3 C2 C18 C20 117.7(11) .
C1 C2 C18 C20 -62.2(12) .
C5 C4 C22 C24 56.6(15) .
C3 C4 C22 C24 -123.2(12) .
C5 C4 C22 C23 -62.5(14) .
C3 C4 C22 C23 117.7(12) .
C5 C4 C22 C25 179.3(10) .
C3 C4 C22 C25 -0.6(15) .
C17 C16 C26 C27 128.7(17) .
C15 C16 C26 C27 -78.6(13) .
C26A C16 C26 C27 56.4(16) .
C17 C16 C26 C29 16(2) .
C15 C16 C26 C29 169.2(11) .
C26A C16 C26 C29 -55.8(16) .
C17 C16 C26 C28 -107(2) .
C15 C16 C26 C28 45.4(17) .
C26A C16 C26 C28 -180(2) .
C15 C14 C30 C31 -3.0(14) .
C13 C14 C30 C31 177.0(10) .
C15 C14 C30 C32 -124.0(11) .
C13 C14 C30 C32 56.0(13) .
C15 C14 C30 C33 116.5(11) .
C13 C14 C30 C33 -63.5(13) .
C37 O3 C34 C35 1(3) .
Li1 O3 C34 C35 -160(3) .
O3 C34 C35 C36 16(4) .
C34 C35 C36 C37 -22(4) .
C34 O3 C37 C36 -14(3) .
Li1 O3 C37 C36 147(2) .
C35 C36 C37 O3 22(3) .
C34 O3 Li1 O2 166(3) .
C37 O3 Li1 O2 9(4) .
C34 O3 Li1 O1 -30(4) .
C37 O3 Li1 O1 173(2) .
C34 O3 Li1 C13 -29(3) .
C37 O3 Li1 C13 174.0(19) .
C34 O3 Li1 Nd1 -117(6) .
C37 O3 Li1 Nd1 86(7) .
C1 O2 Li1 O3 -2(3) .
Nd1 O2 Li1 O3 158(3) .
C1 O2 Li1 O1 -170.5(11) .
Nd1 O2 Li1 O1 -9.9(11) .
C1 O2 Li1 C13 -164.7(15) .
Nd1 O2 Li1 C13 -4.0(16) .
C1 O2 Li1 Nd1 -160.7(7) .
C13 O1 Li1 O3 2(3) .
Nd1 O1 Li1 O3 -158(3) .
C13 O1 Li1 O2 169.7(12) .
Nd1 O1 Li1 O2 9.8(11) .
Nd1 O1 Li1 C13 -159.9(7) .
C13 O1 Li1 Nd1 159.9(7) .
O1 C13 Li1 O3 -179(2) .
C12 C13 Li1 O3 -64.2(19) .
C14 C13 Li1 O3 65.1(18) .
O1 C13 Li1 O2 -12.2(14) .
C12 C13 Li1 O2 102.3(19) .
C14 C13 Li1 O2 -128.4(17) .
C12 C13 Li1 O1 114.4(13) .
C14 C13 Li1 O1 -116.3(11) .
O1 C13 Li1 Nd1 -15.2(6) .
C12 C13 Li1 Nd1 99.3(10) .
C14 C13 Li1 Nd1 -131.5(8) .
O2 Nd1 Li1 O3 166(6) 2_556
O2 Nd1 Li1 O3 -91(6) .
O1 Nd1 Li1 O3 102(7) .
O1 Nd1 Li1 O3 -63(7) 2_556
C8 Nd1 Li1 O3 4(6) .
C8 Nd1 Li1 O3 66(6) 2_556
Li1 Nd1 Li1 O3 -149(6) 2_556
O2 Nd1 Li1 O2 -102.5(8) 2_556
O1 Nd1 Li1 O2 -166.6(14) .
O1 Nd1 Li1 O2 28.4(15) 2_556
C8 Nd1 Li1 O2 95.8(8) .
C8 Nd1 Li1 O2 156.9(5) 2_556
Li1 Nd1 Li1 O2 -57.8(7) 2_556
O2 Nd1 Li1 O1 64.1(10) 2_556
O2 Nd1 Li1 O1 166.6(14) .
O1 Nd1 Li1 O1 -164.9(6) 2_556
C8 Nd1 Li1 O1 -97.6(9) .
C8 Nd1 Li1 O1 -36.4(14) 2_556
Li1 Nd1 Li1 O1 108.8(8) 2_556
O2 Nd1 Li1 C13 74.0(10) 2_556
O2 Nd1 Li1 C13 176.5(14) .
O1 Nd1 Li1 C13 9.9(4) .
O1 Nd1 Li1 C13 -155.0(5) 2_556
C8 Nd1 Li1 C13 -87.7(8) .
C8 Nd1 Li1 C13 -26.5(14) 2_556
Li1 Nd1 Li1 C13 118.7(8) 2_556
C17 C16 C26A C27A 105.8(19) .
C15 C16 C26A C27A -60(3) .
C26 C16 C26A C27A -120(2) .
C17 C16 C26A C28A -137.4(16) .
C15 C16 C26A C28A 57(2) .
C26 C16 C26A C28A -3.6(16) .
C17 C16 C26A C29A -23(2) .
C15 C16 C26A C29A 170.8(16) .
C26 C16 C26A C29A 110(2) .
