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#$Date: 2025-08-20 15:05:43 +0300 (Wed, 20 Aug 2025) $
#$Revision: 301829 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/66/4066656.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_4066656
loop_
_publ_author_name
'Yao, Haisheng'
'Zhang, Jinguo'
'Zhang, Yong'
'Sun, Hongmei'
'Shen, Qi'
_publ_section_title
;
 Synthesis of Cationic N-Heterocyclic Carbene Lanthanide Bromide and the
 Influence of N-Heterocyclic Carbene and Lanthanide Metals
;
_journal_issue                   22
_journal_name_full               Organometallics
_journal_page_first              5841
_journal_paper_doi               10.1021/om100562q
_journal_volume                  29
_journal_year                    2010
_chemical_formula_moiety         'C54 H88 Li2 N6 O2, 2(C4 H8 O)'
_chemical_formula_sum            'C62 H104 Li2 N6 O4'
_chemical_formula_weight         1011.39
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.244(5)
_cell_angle_beta                 106.510(9)
_cell_angle_gamma                99.210(4)
_cell_formula_units_Z            1
_cell_length_a                   10.132(6)
_cell_length_b                   11.482(6)
_cell_length_c                   14.418(8)
_cell_measurement_reflns_used    4560
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     1527.5(15)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0577
_diffrn_reflns_av_sigmaI/netI    0.1013
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10748
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    0.067
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.688
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.099
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             556
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.328
_refine_diff_density_min         -0.241
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.153
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         5302
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.153
_refine_ls_R_factor_all          0.1568
_refine_ls_R_factor_gt           0.1066
_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)+(0.1115P)²+0.4550P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2501
_refine_ls_wR_factor_ref         0.2850
_reflns_number_gt                3476
_reflns_number_total             5302
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om100562q_si_001.cif
_cod_data_source_block           complex1
_cod_original_cell_volume        1527.6(14)
_cod_database_code               4066656
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
O1 O 0.4835(3) 0.5947(3) 0.57588(19) 0.0338(7) Uani 1 1 d .
O2 O 0.9514(6) 0.7124(5) 1.0728(3) 0.1083(18) Uani 1 1 d .
N1 N 0.5277(3) 0.3688(3) 0.6404(2) 0.0318(8) Uani 1 1 d .
H1 H 0.4968 0.2905 0.5963 0.038 Uiso 1 1 calc R
N2 N 0.8602(3) 0.4289(3) 0.7066(3) 0.0354(8) Uani 1 1 d .
N3 N 0.9507(3) 0.5815(3) 0.6656(3) 0.0386(9) Uani 1 1 d .
C1 C 0.4720(4) 0.6279(4) 0.6653(3) 0.0317(10) Uani 1 1 d .
C2 C 0.4952(4) 0.7545(4) 0.7187(3) 0.0324(9) Uani 1 1 d .
C3 C 0.4795(4) 0.7813(4) 0.8133(3) 0.0350(10) Uani 1 1 d .
H3 H 0.4954 0.8652 0.8477 0.042 Uiso 1 1 calc R
C4 C 0.4423(4) 0.6939(4) 0.8611(3) 0.0334(10) Uani 1 1 d .
C5 C 0.4213(4) 0.5724(4) 0.8078(3) 0.0341(10) Uani 1 1 d .
H5 H 0.3983 0.5095 0.8380 0.041 Uiso 1 1 calc R
C6 C 0.4324(4) 0.5389(4) 0.7125(3) 0.0297(9) Uani 1 1 d .
C7 C 0.3974(4) 0.4047(4) 0.6526(3) 0.0366(10) Uani 1 1 d .
H7 H 0.3373 0.4015 0.5834 0.044 Uiso 1 1 calc R
C8 C 0.6284(4) 0.3575(4) 0.7317(3) 0.0370(10) Uani 1 1 d .
H8A H 0.5817 0.2930 0.7557 0.044 Uiso 1 1 calc R
H8B H 0.6551 0.4358 0.7848 0.044 Uiso 1 1 calc R
C9 C 0.7612(4) 0.3259(4) 0.7154(3) 0.0390(10) Uani 1 1 d .
H9A H 0.8112 0.2963 0.7722 0.047 Uiso 1 1 calc R
H9B H 0.7333 0.2578 0.6534 0.047 Uiso 1 1 calc R
C10 C 0.8224(4) 0.5056(4) 0.6486(3) 0.0349(10) Uani 1 1 d .
C11 C 1.0036(4) 0.4555(4) 0.7567(3) 0.0438(11) Uani 1 1 d .
H11 H 1.0523 0.4145 0.8013 0.053 Uiso 1 1 calc R
C12 C 1.0607(5) 0.5517(4) 0.7294(3) 0.0455(11) Uani 1 1 d .
H12 H 1.1583 0.5911 0.7503 0.055 Uiso 1 1 calc R
C13 C 0.9671(5) 0.6854(5) 0.6219(4) 0.0473(12) Uani 1 1 d .
H13 H 0.8702 0.6950 0.5879 0.057 Uiso 1 1 calc R
C14 C 1.0390(7) 0.6645(6) 0.5447(5) 0.0772(18) Uani 1 1 d .
H14A H 1.1314 0.6482 0.5748 0.116 Uiso 1 1 calc R
H14B H 1.0521 0.7375 0.5204 0.116 Uiso 1 1 calc R
H14C H 0.9805 0.5939 0.4884 0.116 Uiso 1 1 calc R
C15 C 1.0455(6) 0.8029(5) 0.7054(4) 0.0697(16) Uani 1 1 d .
H15A H 1.1458 0.8026 0.7317 0.105 Uiso 1 1 calc R
H15B H 1.0045 0.8079 0.7596 0.105 Uiso 1 1 calc R
H15C H 1.0365 0.8739 0.6785 0.105 Uiso 1 1 calc R
C16 C 0.5349(5) 0.8567(4) 0.6707(3) 0.0375(10) Uani 1 1 d .
C17 C 0.4132(5) 0.8446(4) 0.5735(3) 0.0496(12) Uani 1 1 d .
H17A H 0.3310 0.8643 0.5906 0.074 Uiso 1 1 calc R
H17B H 0.3872 0.7604 0.5304 0.074 Uiso 1 1 calc R
H17C H 0.4443 0.9014 0.5377 0.074 Uiso 1 1 calc R
C18 C 0.5609(6) 0.9851(4) 0.7396(4) 0.0574(14) Uani 1 1 d .
H18A H 0.6404 0.9970 0.8011 0.086 Uiso 1 1 calc R
H18B H 0.4757 0.9942 0.7570 0.086 Uiso 1 1 calc R
H18C H 0.5834 1.0464 0.7050 0.086 Uiso 1 1 calc R
C19 C 0.6723(5) 0.8483(5) 0.6475(4) 0.0530(13) Uani 1 1 d .
H19A H 0.6921 0.9085 0.6113 0.080 Uiso 1 1 calc R
H19B H 0.6618 0.7657 0.6059 0.080 Uiso 1 1 calc R
H19C H 0.7507 0.8652 0.7106 0.080 Uiso 1 1 calc R
C20 C 0.4267(4) 0.7329(4) 0.9644(3) 0.0410(11) Uani 1 1 d .
C21 C 0.5726(5) 0.7964(5) 1.0448(3) 0.0591(15) Uani 1 1 d .
H21A H 0.6334 0.7380 1.0487 0.089 Uiso 1 1 calc R
H21B H 0.5605 0.8249 1.1102 0.089 Uiso 1 1 calc R
H21C H 0.6166 0.8665 1.0264 0.089 Uiso 1 1 calc R
C22 C 0.3589(6) 0.6248(5) 0.9953(4) 0.0575(14) Uani 1 1 d .
H22A H 0.2636 0.5868 0.9472 0.086 Uiso 1 1 calc R
H22B H 0.3528 0.6543 1.0626 0.086 Uiso 1 1 calc R
H22C H 0.4170 0.5643 0.9960 0.086 Uiso 1 1 calc R
C23 C 0.3300(6) 0.8231(5) 0.9655(4) 0.0542(13) Uani 1 1 d .
H23A H 0.3696 0.8951 0.9473 0.081 Uiso 1 1 calc R
H23B H 0.3231 0.8487 1.0329 0.081 Uiso 1 1 calc R
H23C H 0.2354 0.7830 0.9169 0.081 Uiso 1 1 calc R
C24 C 0.3069(5) 0.3160(4) 0.6876(4) 0.0450(12) Uani 1 1 d .
H24A H 0.2230 0.3471 0.6931 0.054 Uiso 1 1 calc R
H24B H 0.3623 0.3129 0.7554 0.054 Uiso 1 1 calc R
C25 C 0.2570(5) 0.1854(4) 0.6165(4) 0.0533(13) Uani 1 1 d .
H25A H 0.2017 0.1883 0.5486 0.064 Uiso 1 1 calc R
H25B H 0.3408 0.1541 0.6111 0.064 Uiso 1 1 calc R
C26 C 0.1678(5) 0.0987(5) 0.6513(4) 0.0562(13) Uani 1 1 d .
H26A H 0.2206 0.1025 0.7216 0.067 Uiso 1 1 calc R
H26B H 0.1543 0.0144 0.6098 0.067 Uiso 1 1 calc R
C27 C 0.0235(6) 0.1219(5) 0.6470(5) 0.0685(16) Uani 1 1 d .
H27A H 0.0347 0.2061 0.6858 0.103 Uiso 1 1 calc R
H27B H -0.0237 0.0644 0.6756 0.103 Uiso 1 1 calc R
H27C H -0.0338 0.1102 0.5770 0.103 Uiso 1 1 calc R
C28 C 0.9118(9) 0.6362(7) 0.9759(5) 0.104(2) Uani 1 1 d .
H28A H 0.8413 0.5613 0.9683 0.125 Uiso 1 1 calc R
H28B H 0.9955 0.6113 0.9631 0.125 Uiso 1 1 calc R
C29 C 0.8513(6) 0.7009(5) 0.9043(4) 0.0688(16) Uani 1 1 d .
H29A H 0.7466 0.6797 0.8833 0.083 Uiso 1 1 calc R
H29B H 0.8804 0.6811 0.8439 0.083 Uiso 1 1 calc R
C30 C 0.9110(7) 0.8353(5) 0.9616(4) 0.0679(16) Uani 1 1 d .
H30A H 0.9866 0.8729 0.9387 0.081 Uiso 1 1 calc R
H30B H 0.8357 0.8814 0.9523 0.081 Uiso 1 1 calc R
C31 C 0.9696(7) 0.8348(6) 1.0698(4) 0.0782(18) Uani 1 1 d .
H31A H 1.0714 0.8768 1.0980 0.094 Uiso 1 1 calc R
H31B H 0.9188 0.8783 1.1100 0.094 Uiso 1 1 calc R
Li1 Li 0.6045(7) 0.4821(7) 0.5624(5) 0.0397(17) Uani 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'
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'
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
C1 O1 Li1 148.6(3) . 2_666
C1 O1 Li1 115.0(3) . .
Li1 O1 Li1 82.4(3) 2_666 .
C28 O2 C31 109.6(5) . .
C8 N1 C7 115.2(3) . .
C8 N1 Li1 117.5(3) . .
C7 N1 Li1 106.4(3) . .
C8 N1 H1 105.6 . .
C7 N1 H1 105.6 . .
Li1 N1 H1 105.6 . .
C10 N2 C11 113.0(4) . .
C10 N2 C9 125.0(3) . .
C11 N2 C9 122.0(4) . .
C10 N3 C12 112.6(4) . .
C10 N3 C13 123.4(3) . .
C12 N3 C13 124.0(4) . .
O1 C1 C6 120.4(4) . .
O1 C1 C2 122.4(4) . .
C6 C1 C2 117.1(3) . .
O1 C1 Li1 39.5(2) . .
C6 C1 Li1 93.5(3) . .
C2 C1 Li1 138.5(3) . .
C3 C2 C1 118.5(4) . .
C3 C2 C16 121.4(4) . .
C1 C2 C16 120.1(3) . .
C2 C3 C4 124.8(4) . .
C2 C3 H3 117.6 . .
C4 C3 H3 117.6 . .
C5 C4 C3 115.3(4) . .
C5 C4 C20 124.0(4) . .
C3 C4 C20 120.6(4) . .
C6 C5 C4 123.0(4) . .
C6 C5 H5 118.5 . .
C4 C5 H5 118.5 . .
C5 C6 C1 121.2(4) . .
C5 C6 C7 121.7(4) . .
C1 C6 C7 117.0(3) . .
N1 C7 C24 114.9(3) . .
N1 C7 C6 110.4(3) . .
C24 C7 C6 115.0(3) . .
N1 C7 H7 105.1 . .
C24 C7 H7 105.1 . .
C6 C7 H7 105.1 . .
N1 C8 C9 112.7(3) . .
N1 C8 H8A 109.1 . .
C9 C8 H8A 109.1 . .
N1 C8 H8B 109.1 . .
C9 C8 H8B 109.1 . .
H8A C8 H8B 107.8 . .
N2 C9 C8 114.2(4) . .
N2 C9 H9A 108.7 . .
C8 C9 H9A 108.7 . .
N2 C9 H9B 108.7 . .
C8 C9 H9B 108.7 . .
H9A C9 H9B 107.6 . .
N2 C10 N3 101.8(3) . .
N2 C10 Li1 120.1(3) . .
N3 C10 Li1 138.2(4) . .
C12 C11 N2 105.9(4) . .
C12 C11 H11 127.0 . .
N2 C11 H11 127.0 . .
C11 C12 N3 106.7(4) . .
C11 C12 H12 126.7 . .
N3 C12 H12 126.7 . .
N3 C13 C14 112.4(4) . .
N3 C13 C15 109.7(4) . .
C14 C13 C15 111.4(5) . .
N3 C13 H13 107.7 . .
C14 C13 H13 107.7 . .
C15 C13 H13 107.7 . .
C13 C14 H14A 109.5 . .
C13 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C13 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C13 C15 H15A 109.5 . .
C13 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C13 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C18 C16 C19 106.7(4) . .
C18 C16 C2 112.8(3) . .
C19 C16 C2 109.9(4) . .
C18 C16 C17 107.4(4) . .
C19 C16 C17 110.3(4) . .
C2 C16 C17 109.6(4) . .
C16 C17 H17A 109.5 . .
C16 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C16 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C16 C18 H18A 109.5 . .
C16 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C16 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C16 C19 H19A 109.5 . .
C16 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C16 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C4 C20 C22 112.6(4) . .
C4 C20 C23 110.7(4) . .
C22 C20 C23 106.1(4) . .
C4 C20 C21 110.3(3) . .
C22 C20 C21 108.6(4) . .
C23 C20 C21 108.4(4) . .
C20 C21 H21A 109.5 . .
C20 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C20 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C20 C22 H22A 109.5 . .
C20 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C20 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C20 C23 H23A 109.5 . .
C20 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C20 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C7 C24 C25 113.0(4) . .
C7 C24 H24A 109.0 . .
C25 C24 H24A 109.0 . .
C7 C24 H24B 109.0 . .
C25 C24 H24B 109.0 . .
H24A C24 H24B 107.8 . .
C26 C25 C24 112.7(4) . .
C26 C25 H25A 109.1 . .
C24 C25 H25A 109.1 . .
C26 C25 H25B 109.1 . .
C24 C25 H25B 109.1 . .
H25A C25 H25B 107.8 . .
C25 C26 C27 115.7(4) . .
C25 C26 H26A 108.4 . .
C27 C26 H26A 108.4 . .
C25 C26 H26B 108.4 . .
C27 C26 H26B 108.4 . .
H26A C26 H26B 107.4 . .
C26 C27 H27A 109.5 . .
C26 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C26 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
O2 C28 C29 109.3(6) . .
O2 C28 H28A 109.8 . .
C29 C28 H28A 109.8 . .
O2 C28 H28B 109.8 . .
C29 C28 H28B 109.8 . .
H28A C28 H28B 108.3 . .
C28 C29 C30 103.9(5) . .
C28 C29 H29A 111.0 . .
C30 C29 H29A 111.0 . .
C28 C29 H29B 111.0 . .
C30 C29 H29B 111.0 . .
H29A C29 H29B 109.0 . .
C31 C30 C29 104.6(5) . .
C31 C30 H30A 110.8 . .
C29 C30 H30A 110.8 . .
C31 C30 H30B 110.8 . .
C29 C30 H30B 110.8 . .
H30A C30 H30B 108.9 . .
O2 C31 C30 107.6(5) . .
O2 C31 H31A 110.2 . .
C30 C31 H31A 110.2 . .
O2 C31 H31B 110.2 . .
C30 C31 H31B 110.2 . .
H31A C31 H31B 108.5 . .
O1 Li1 O1 97.6(3) 2_666 .
O1 Li1 N1 107.7(4) 2_666 .
O1 Li1 N1 96.0(3) . .
O1 Li1 C10 126.9(4) 2_666 .
O1 Li1 C10 128.1(4) . .
N1 Li1 C10 94.2(3) . .
O1 Li1 Li1 49.7(2) 2_666 2_666
O1 Li1 Li1 47.9(3) . 2_666
N1 Li1 Li1 108.0(4) . 2_666
C10 Li1 Li1 157.6(5) . 2_666
O1 Li1 C1 119.9(3) 2_666 .
O1 Li1 C1 25.48(14) . .
N1 Li1 C1 77.7(2) . .
C10 Li1 C1 111.7(3) . .
Li1 Li1 C1 71.2(3) 2_666 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C1 1.309(4) .
O1 Li1 1.882(7) 2_666
O1 Li1 1.936(8) .
O2 C28 1.389(8) .
O2 C31 1.400(7) .
N1 C8 1.464(5) .
N1 C7 1.490(5) .
N1 Li1 2.087(8) .
N1 H1 0.9300 .
N2 C10 1.363(5) .
N2 C11 1.376(5) .
N2 C9 1.476(5) .
N3 C10 1.369(5) .
N3 C12 1.371(5) .
N3 C13 1.471(6) .
C1 C6 1.409(6) .
C1 C2 1.441(6) .
C1 Li1 2.757(8) .
C2 C3 1.393(5) .
C2 C16 1.538(6) .
C3 C4 1.395(6) .
C3 H3 0.9500 .
C4 C5 1.393(6) .
C4 C20 1.522(5) .
C5 C6 1.388(5) .
C5 H5 0.9500 .
C6 C7 1.527(5) .
C7 C24 1.521(6) .
C7 H7 1.0000 .
C8 C9 1.516(6) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 Li1 2.145(8) .
C11 C12 1.348(6) .
C11 H11 0.9500 .
C12 H12 0.9500 .
C13 C14 1.493(7) .
C13 C15 1.525(7) .
C13 H13 1.0000 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 C18 1.528(6) .
C16 C19 1.534(6) .
C16 C17 1.544(6) .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 C22 1.531(6) .
C20 C23 1.536(6) .
C20 C21 1.544(6) .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 C25 1.538(6) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 C26 1.498(6) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 C27 1.514(7) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 C29 1.452(8) .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C29 C30 1.519(7) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 C31 1.505(8) .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
Li1 O1 1.882(7) 2_666
Li1 Li1 2.514(13) 2_666
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_4
Li1 O1 C1 C6 65.9(8) 2_666 .
Li1 O1 C1 C6 -53.0(5) . .
Li1 O1 C1 C2 -112.5(7) 2_666 .
Li1 O1 C1 C2 128.6(4) . .
Li1 O1 C1 Li1 118.9(7) 2_666 .
O1 C1 C2 C3 179.5(3) . .
C6 C1 C2 C3 1.1(5) . .
Li1 C1 C2 C3 -131.9(4) . .
O1 C1 C2 C16 0.0(6) . .
C6 C1 C2 C16 -178.4(3) . .
Li1 C1 C2 C16 48.6(6) . .
C1 C2 C3 C4 -0.2(6) . .
C16 C2 C3 C4 179.3(4) . .
C2 C3 C4 C5 0.5(6) . .
C2 C3 C4 C20 -179.4(4) . .
C3 C4 C5 C6 -1.7(6) . .
C20 C4 C5 C6 178.2(4) . .
C4 C5 C6 C1 2.7(6) . .
C4 C5 C6 C7 -175.1(4) . .
O1 C1 C6 C5 179.2(3) . .
C2 C1 C6 C5 -2.3(5) . .
Li1 C1 C6 C5 148.6(4) . .
O1 C1 C6 C7 -2.8(5) . .
C2 C1 C6 C7 175.6(3) . .
Li1 C1 C6 C7 -33.4(4) . .
C8 N1 C7 C24 -60.4(5) . .
Li1 N1 C7 C24 167.5(4) . .
C8 N1 C7 C6 71.6(4) . .
Li1 N1 C7 C6 -60.5(4) . .
C5 C6 C7 N1 -113.0(4) . .
C1 C6 C7 N1 69.0(4) . .
C5 C6 C7 C24 18.9(6) . .
C1 C6 C7 C24 -159.0(4) . .
C7 N1 C8 C9 -177.7(3) . .
Li1 N1 C8 C9 -51.0(5) . .
C10 N2 C9 C8 -46.6(6) . .
C11 N2 C9 C8 134.6(4) . .
N1 C8 C9 N2 74.6(5) . .
C11 N2 C10 N3 -0.1(5) . .
C9 N2 C10 N3 -179.0(4) . .
C11 N2 C10 Li1 179.6(4) . .
C9 N2 C10 Li1 0.7(6) . .
C12 N3 C10 N2 0.8(5) . .
C13 N3 C10 N2 -177.8(4) . .
C12 N3 C10 Li1 -178.9(5) . .
C13 N3 C10 Li1 2.6(8) . .
C10 N2 C11 C12 -0.6(5) . .
C9 N2 C11 C12 178.3(4) . .
N2 C11 C12 N3 1.1(5) . .
C10 N3 C12 C11 -1.2(5) . .
C13 N3 C12 C11 177.3(4) . .
C10 N3 C13 C14 -110.9(5) . .
C12 N3 C13 C14 70.7(6) . .
C10 N3 C13 C15 124.6(5) . .
C12 N3 C13 C15 -53.8(6) . .
C3 C2 C16 C18 2.8(6) . .
C1 C2 C16 C18 -177.7(4) . .
C3 C2 C16 C19 121.8(4) . .
C1 C2 C16 C19 -58.8(5) . .
C3 C2 C16 C17 -116.8(4) . .
C1 C2 C16 C17 62.6(5) . .
C5 C4 C20 C22 -10.7(6) . .
C3 C4 C20 C22 169.2(4) . .
C5 C4 C20 C23 -129.2(5) . .
C3 C4 C20 C23 50.7(5) . .
C5 C4 C20 C21 110.8(5) . .
C3 C4 C20 C21 -69.3(5) . .
N1 C7 C24 C25 -58.3(5) . .
C6 C7 C24 C25 171.9(4) . .
C7 C24 C25 C26 -179.9(4) . .
C24 C25 C26 C27 68.4(6) . .
C31 O2 C28 C29 -21.7(9) . .
O2 C28 C29 C30 22.3(8) . .
C28 C29 C30 C31 -14.6(7) . .
C28 O2 C31 C30 11.3(8) . .
C29 C30 C31 O2 2.7(7) . .
C1 O1 Li1 O1 152.6(3) . 2_666
Li1 O1 Li1 O1 0.0 2_666 2_666
C1 O1 Li1 N1 43.8(4) . .
Li1 O1 Li1 N1 -108.8(4) 2_666 .
C1 O1 Li1 C10 -56.4(6) . .
Li1 O1 Li1 C10 151.0(7) 2_666 .
C1 O1 Li1 Li1 152.6(3) . 2_666
Li1 O1 Li1 C1 -152.6(3) 2_666 .
C8 N1 Li1 O1 140.9(3) . 2_666
C7 N1 Li1 O1 -88.2(4) . 2_666
C8 N1 Li1 O1 -119.1(3) . .
C7 N1 Li1 O1 11.8(4) . .
C8 N1 Li1 C10 10.0(4) . .
C7 N1 Li1 C10 140.8(3) . .
C8 N1 Li1 Li1 -166.6(4) . 2_666
C7 N1 Li1 Li1 -35.8(5) . 2_666
C8 N1 Li1 C1 -101.3(3) . .
C7 N1 Li1 C1 29.5(3) . .
N2 C10 Li1 O1 -100.4(5) . 2_666
N3 C10 Li1 O1 79.2(7) . 2_666
N2 C10 Li1 O1 116.5(5) . .
N3 C10 Li1 O1 -63.8(7) . .
N2 C10 Li1 N1 15.5(5) . .
N3 C10 Li1 N1 -164.9(5) . .
N2 C10 Li1 Li1 -173.0(12) . 2_666
N3 C10 Li1 Li1 6.6(17) . 2_666
N2 C10 Li1 C1 93.9(4) . .
N3 C10 Li1 C1 -86.5(6) . .
O1 C1 Li1 O1 -31.7(4) . 2_666
C6 C1 Li1 O1 104.7(4) . 2_666
C2 C1 Li1 O1 -116.1(5) . 2_666
C6 C1 Li1 O1 136.4(4) . .
C2 C1 Li1 O1 -84.4(5) . .
O1 C1 Li1 N1 -135.2(4) . .
C6 C1 Li1 N1 1.2(3) . .
C2 C1 Li1 N1 140.5(4) . .
O1 C1 Li1 C10 135.2(5) . .
C6 C1 Li1 C10 -88.5(4) . .
C2 C1 Li1 C10 50.8(6) . .
O1 C1 Li1 Li1 -21.1(3) . 2_666
C6 C1 Li1 Li1 115.2(4) . 2_666
C2 C1 Li1 Li1 -105.5(5) . 2_666
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139099474
