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#$Date: 2025-08-20 16:06:16 +0300 (Wed, 20 Aug 2025) $
#$Revision: 301830 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/07/43/4074321.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_4074321
loop_
_publ_author_name
'Jantzi, Kevin L.'
'Guzei, Ilia A.'
'Reich, Hans J.'
_publ_section_title
;
 Solution and Solid-State Structures of Lithiated Phenyloxazolines
;
_journal_issue                   22
_journal_name_full               Organometallics
_journal_page_first              5390
_journal_paper_doi               10.1021/om060551j
_journal_volume                  25
_journal_year                    2006
_chemical_formula_sum            'C38 H56 Li2 N2 O4'
_chemical_formula_weight         618.73
_space_group_IT_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                108.8360(10)
_cell_angle_beta                 90.4050(10)
_cell_angle_gamma                115.6920(10)
_cell_formula_units_Z            2
_cell_length_a                   11.3874(8)
_cell_length_b                   12.8331(9)
_cell_length_c                   15.1799(10)
_cell_measurement_temperature    100(2)
_cell_volume                     1863.6(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0315
_diffrn_reflns_av_sigmaI/netI    0.0426
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13893
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_T_max  0.9708
_exptl_absorpt_correction_T_min  0.9675
_exptl_crystal_density_diffrn    1.103
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.43
_refine_diff_density_max         0.277
_refine_diff_density_min         -0.324
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     436
_refine_ls_number_reflns         6564
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0467
_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)+(0.0764P)²+0.4952P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1313
_refine_ls_wR_factor_ref         0.1356
_reflns_number_gt                5747
_reflns_number_total             6564
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om060551jsi20060615_123945.cif
_cod_data_source_block           rei04
_cod_database_code               4074321
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
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.49878(10) 0.57559(10) 0.22665(7) 0.0268(2) Uani 1 1 d . . .
O2 O 0.50927(10) 0.27780(9) 0.38520(7) 0.0280(2) Uani 1 1 d . . .
O3 O -0.00256(10) 0.57520(9) 0.31361(7) 0.0262(2) Uani 1 1 d . . .
O4 O 0.02388(11) 0.28630(10) -0.00380(7) 0.0295(3) Uani 1 1 d . B .
N1 N 0.40847(11) 0.44949(10) 0.30844(8) 0.0199(3) Uani 1 1 d . . .
N2 N -0.09088(11) 0.45140(10) 0.16110(8) 0.0196(3) Uani 1 1 d . . .
Li1 Li 0.4656(2) 0.4183(2) 0.42296(16) 0.0229(5) Uani 1 1 d . . .
Li2 Li -0.0302(2) 0.4201(2) 0.03284(16) 0.0226(5) Uani 1 1 d . . .
C1 C 0.28420(17) 0.26385(14) 0.16640(11) 0.0333(4) Uani 1 1 d . . .
H1A H 0.2191 0.2288 0.1090 0.050 Uiso 1 1 calc R . .
H1B H 0.2510 0.2125 0.2051 0.050 Uiso 1 1 calc R . .
H1C H 0.3677 0.2658 0.1491 0.050 Uiso 1 1 calc R . .
C2 C 0.17881(15) 0.39529(16) 0.24978(11) 0.0321(4) Uani 1 1 d . . .
H2A H 0.1969 0.4791 0.2908 0.048 Uiso 1 1 calc R . .
H2B H 0.1401 0.3380 0.2835 0.048 Uiso 1 1 calc R . .
H2C H 0.1167 0.3686 0.1926 0.048 Uiso 1 1 calc R . .
C3 C 0.30741(13) 0.39557(13) 0.22252(9) 0.0221(3) Uani 1 1 d . . .
C4 C 0.37189(14) 0.48420(14) 0.16866(10) 0.0255(3) Uani 1 1 d . . .
H4A H 0.3830 0.4388 0.1055 0.031 Uiso 1 1 calc R . .
H4B H 0.3170 0.5240 0.1608 0.031 Uiso 1 1 calc R . .
C5 C 0.50703(13) 0.54498(13) 0.30378(9) 0.0191(3) Uani 1 1 d . . .
C6 C 0.63233(13) 0.62242(12) 0.37180(9) 0.0191(3) Uani 1 1 d . . .
C7 C 0.64192(13) 0.59925(12) 0.45643(9) 0.0191(3) Uani 1 1 d . . .
C8 C 0.76965(13) 0.67083(12) 0.51073(9) 0.0194(3) Uani 1 1 d . . .
H8 H 0.7824 0.6601 0.5685 0.023 Uiso 1 1 calc R . .
C9 C 0.88050(13) 0.75685(12) 0.48779(9) 0.0192(3) Uani 1 1 d . . .
C10 C 0.86153(14) 0.77555(12) 0.40418(10) 0.0213(3) Uani 1 1 d . . .
H10 H 0.9334 0.8339 0.3866 0.026 Uiso 1 1 calc R . .
C11 C 0.73822(14) 0.70926(13) 0.34685(10) 0.0218(3) Uani 1 1 d . . .
H11 H 0.7257 0.7229 0.2904 0.026 Uiso 1 1 calc R . .
C12 C 1.01542(13) 0.82575(13) 0.55273(10) 0.0217(3) Uani 1 1 d . . .
C13 C 1.05712(14) 0.73152(14) 0.56508(10) 0.0254(3) Uani 1 1 d . . .
H13A H 1.0693 0.6841 0.5040 0.038 Uiso 1 1 calc R . .
H13B H 0.9883 0.6748 0.5892 0.038 Uiso 1 1 calc R . .
H13C H 1.1404 0.7756 0.6099 0.038 Uiso 1 1 calc R . .
C14 C 1.00309(14) 0.90499(14) 0.64966(10) 0.0263(3) Uani 1 1 d . . .
H14A H 1.0892 0.9513 0.6915 0.039 Uiso 1 1 calc R . .
H14B H 0.9383 0.8508 0.6777 0.039 Uiso 1 1 calc R . .
H14C H 0.9739 0.9632 0.6414 0.039 Uiso 1 1 calc R . .
C15 C 1.12474(14) 0.91093(14) 0.51357(10) 0.0264(3) Uani 1 1 d . . .
H15A H 1.1319 0.8619 0.4512 0.040 Uiso 1 1 calc R . .
H15B H 1.2091 0.9505 0.5565 0.040 Uiso 1 1 calc R . .
H15C H 1.1031 0.9748 0.5080 0.040 Uiso 1 1 calc R . .
C16 C 0.60353(17) 0.29264(17) 0.45829(14) 0.0410(4) Uani 1 1 d . . .
H16A H 0.6200 0.3654 0.5153 0.049 Uiso 1 1 calc R . .
H16B H 0.6885 0.3056 0.4360 0.049 Uiso 1 1 calc R . .
C17 C 0.5462(2) 0.1777(2) 0.48058(15) 0.0564(5) Uani 1 1 d . . .
H17A H 0.5573 0.1977 0.5498 0.068 Uiso 1 1 calc R . .
H17B H 0.5890 0.1249 0.4524 0.068 Uiso 1 1 calc R . .
C18 C 0.40155(19) 0.11326(16) 0.43744(14) 0.0442(5) Uani 1 1 d . . .
H18A H 0.3645 0.0220 0.4169 0.053 Uiso 1 1 calc R . .
H18B H 0.3492 0.1411 0.4823 0.053 Uiso 1 1 calc R . .
C19 C 0.40480(17) 0.15347(15) 0.35454(12) 0.0377(4) Uani 1 1 d . . .
H19A H 0.4228 0.0990 0.2994 0.045 Uiso 1 1 calc R . .
H19B H 0.3194 0.1506 0.3368 0.045 Uiso 1 1 calc R . .
C20 C -0.21393(16) 0.26250(14) 0.19655(11) 0.0299(3) Uani 1 1 d . . .
H20A H -0.2461 0.2130 0.1290 0.045 Uiso 1 1 calc R . .
H20B H -0.2795 0.2252 0.2330 0.045 Uiso 1 1 calc R . .
H20C H -0.1303 0.2646 0.2156 0.045 Uiso 1 1 calc R . .
C21 C -0.32125(15) 0.39329(16) 0.18696(10) 0.0316(4) Uani 1 1 d . . .
H21A H -0.3038 0.4772 0.1927 0.047 Uiso 1 1 calc R . .
H21B H -0.3833 0.3655 0.2287 0.047 Uiso 1 1 calc R . .
H21C H -0.3598 0.3367 0.1214 0.047 Uiso 1 1 calc R . .
C22 C -0.19190(13) 0.39406(13) 0.21517(9) 0.0214(3) Uani 1 1 d . . .
C23 C -0.12872(14) 0.48046(13) 0.31886(9) 0.0225(3) Uani 1 1 d . . .
H23A H -0.1852 0.5178 0.3488 0.027 Uiso 1 1 calc R . .
H23B H -0.1160 0.4341 0.3559 0.027 Uiso 1 1 calc R . .
C24 C 0.00676(13) 0.54744(13) 0.22024(9) 0.0192(3) Uani 1 1 d . . .
C25 C 0.13073(13) 0.62872(12) 0.19717(9) 0.0196(3) Uani 1 1 d . . .
C26 C 0.14230(13) 0.60664(13) 0.10029(9) 0.0199(3) Uani 1 1 d . . .
C27 C 0.26916(13) 0.68308(13) 0.08775(9) 0.0202(3) Uani 1 1 d . . .
H27 H 0.2831 0.6731 0.0246 0.024 Uiso 1 1 calc R . .
C28 C 0.37733(13) 0.77300(13) 0.16000(10) 0.0212(3) Uani 1 1 d . . .
C29 C 0.35651(14) 0.79069(13) 0.25300(10) 0.0239(3) Uani 1 1 d . . .
H29 H 0.4262 0.8521 0.3038 0.029 Uiso 1 1 calc R . .
C30 C 0.23421(14) 0.71874(13) 0.27148(10) 0.0232(3) Uani 1 1 d . . .
H30 H 0.2208 0.7308 0.3350 0.028 Uiso 1 1 calc R . .
C31 C 0.51217(14) 0.84572(13) 0.13540(10) 0.0240(3) Uani 1 1 d . . .
C32 C 0.56126(14) 0.75463(15) 0.07748(11) 0.0293(3) Uani 1 1 d . . .
H32A H 0.6453 0.8005 0.0592 0.044 Uiso 1 1 calc R . .
H32B H 0.4955 0.6947 0.0206 0.044 Uiso 1 1 calc R . .
H32C H 0.5742 0.7106 0.1157 0.044 Uiso 1 1 calc R . .
C33 C 0.61782(15) 0.93765(15) 0.22370(11) 0.0316(4) Uani 1 1 d . . .
H33A H 0.7017 0.9817 0.2045 0.047 Uiso 1 1 calc R . .
H33B H 0.6297 0.8923 0.2612 0.047 Uiso 1 1 calc R . .
H33C H 0.5894 0.9975 0.2618 0.047 Uiso 1 1 calc R . .
C34 C 0.49825(15) 0.91953(14) 0.07734(11) 0.0300(3) Uani 1 1 d . . .
H34A H 0.4692 0.9791 0.1150 0.045 Uiso 1 1 calc R . .
H34B H 0.4328 0.8624 0.0197 0.045 Uiso 1 1 calc R . .
H34C H 0.5839 0.9641 0.0603 0.045 Uiso 1 1 calc R . .
C35 C 0.11647(16) 0.30585(16) -0.06881(11) 0.0334(4) Uani 1 1 d . B .
H35A H 0.2012 0.3144 -0.0422 0.040 Uiso 1 1 calc R . .
H35B H 0.1342 0.3823 -0.0808 0.040 Uiso 1 1 calc R . .
C36 C 0.0543(2) 0.19495(19) -0.15873(13) 0.0516(5) Uani 1 1 d . . .
H36A H 0.1037 0.1460 -0.1689 0.062 Uiso 1 1 calc R A 1
H36B H 0.0545 0.2213 -0.2133 0.062 Uiso 1 1 calc R A 1
C37 C -0.0850(2) 0.1190(2) -0.14828(17) 0.0376(8) Uani 0.720(6) 1 d P B 1
H37A H -0.1138 0.0291 -0.1792 0.045 Uiso 0.720(6) 1 calc PR B 1
H37B H -0.1476 0.1405 -0.1746 0.045 Uiso 0.720(6) 1 calc PR B 1
C37A C -0.0152(9) 0.0939(6) -0.1121(5) 0.050(3) Uani 0.280(6) 1 d P B 2
H37C H -0.0847 0.0153 -0.1584 0.061 Uiso 0.280(6) 1 calc PR B 2
H37D H 0.0495 0.0770 -0.0831 0.061 Uiso 0.280(6) 1 calc PR B 2
C38 C -0.0721(2) 0.15801(15) -0.03992(13) 0.0439(5) Uani 1 1 d . . .
H38A H -0.1580 0.1471 -0.0200 0.053 Uiso 1 1 calc R B 1
H38B H -0.0416 0.1082 -0.0173 0.053 Uiso 1 1 calc R B 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
C5 O1 C4 106.51(10) . .
C19 O2 C16 108.14(12) . .
C19 O2 Li1 119.47(12) . .
C16 O2 Li1 111.13(12) . .
C24 O3 C23 106.48(10) . .
C38 O4 C35 107.87(12) . .
C38 O4 Li2 121.42(13) . .
C35 O4 Li2 110.19(11) . .
C5 N1 C3 108.08(11) . .
C5 N1 Li1 106.40(11) . .
C3 N1 Li1 144.64(11) . .
C24 N2 C22 108.11(11) . .
C24 N2 Li2 106.57(11) . .
C22 N2 Li2 143.81(11) . .
O2 Li1 N1 112.63(11) . .
O2 Li1 C7 112.52(12) . .
N1 Li1 C7 86.10(10) . .
O2 Li1 C7 105.03(11) . 2_666
N1 Li1 C7 125.94(12) . 2_666
C7 Li1 C7 113.78(10) . 2_666
O2 Li1 Li1 125.97(16) . 2_666
N1 Li1 Li1 118.54(15) . 2_666
C7 Li1 Li1 57.33(10) . 2_666
C7 Li1 Li1 56.46(10) 2_666 2_666
O2 Li1 C5 116.23(11) . .
N1 Li1 C5 26.80(5) . .
C7 Li1 C5 59.67(7) . .
C7 Li1 C5 137.53(11) 2_666 .
Li1 Li1 C5 102.62(13) 2_666 .
O2 Li1 C8 104.08(10) . 2_666
N1 Li1 C8 101.38(10) . 2_666
C7 Li1 C8 136.34(11) . 2_666
C7 Li1 C8 30.39(5) 2_666 2_666
Li1 Li1 C8 82.27(12) 2_666 2_666
C5 Li1 C8 122.76(9) . 2_666
O4 Li2 N2 114.43(11) . .
O4 Li2 C26 111.89(12) . .
N2 Li2 C26 86.05(10) . .
O4 Li2 C26 104.53(11) . 2_565
N2 Li2 C26 124.55(12) . 2_565
C26 Li2 C26 114.66(10) . 2_565
O4 Li2 Li2 125.27(16) . 2_565
N2 Li2 Li2 117.52(15) . 2_565
C26 Li2 Li2 57.41(10) . 2_565
C26 Li2 Li2 57.25(10) 2_565 2_565
O4 Li2 C24 116.43(10) . .
N2 Li2 C24 27.01(5) . .
C26 Li2 C24 59.66(7) . .
C26 Li2 C24 137.77(11) 2_565 .
Li2 Li2 C24 102.65(13) 2_565 .
O4 Li2 C27 103.73(10) . 2_565
N2 Li2 C27 100.52(10) . 2_565
C26 Li2 C27 137.15(11) . 2_565
C26 Li2 C27 30.10(5) 2_565 2_565
Li2 Li2 C27 82.90(12) 2_565 2_565
C24 Li2 C27 123.01(9) . 2_565
N1 C3 C2 110.35(11) . .
N1 C3 C1 109.31(11) . .
C2 C3 C1 110.53(13) . .
N1 C3 C4 103.05(11) . .
C2 C3 C4 111.39(12) . .
C1 C3 C4 111.96(12) . .
O1 C4 C3 105.06(10) . .
N1 C5 O1 117.30(12) . .
N1 C5 C6 126.14(12) . .
O1 C5 C6 116.49(11) . .
N1 C5 Li1 46.80(8) . .
O1 C5 Li1 162.98(11) . .
C6 C5 Li1 79.44(9) . .
C11 C6 C7 123.34(12) . .
C11 C6 C5 118.16(12) . .
C7 C6 C5 118.36(12) . .
C8 C7 C6 112.75(12) . .
C8 C7 Li1 141.45(12) . .
C6 C7 Li1 101.07(11) . .
C8 C7 Li1 96.30(10) . 2_666
C6 C7 Li1 139.74(11) . 2_666
Li1 C7 Li1 66.22(10) . 2_666
C7 C8 C9 126.28(12) . .
C7 C8 Li1 53.31(8) . 2_666
C9 C8 Li1 157.55(11) . 2_666
C10 C9 C8 117.12(12) . .
C10 C9 C12 122.34(12) . .
C8 C9 C12 120.53(12) . .
C11 C10 C9 120.22(12) . .
C10 C11 C6 120.24(12) . .
C15 C12 C9 112.72(11) . .
C15 C12 C13 107.60(11) . .
C9 C12 C13 109.69(11) . .
C15 C12 C14 108.69(11) . .
C9 C12 C14 108.53(11) . .
C13 C12 C14 109.58(11) . .
O2 C16 C17 107.46(14) . .
C16 C17 C18 104.59(15) . .
C19 C18 C17 102.15(14) . .
O2 C19 C18 105.43(13) . .
N2 C22 C20 109.54(11) . .
N2 C22 C21 110.15(11) . .
C20 C22 C21 110.41(13) . .
N2 C22 C23 103.07(10) . .
C20 C22 C23 112.14(11) . .
C21 C22 C23 111.29(12) . .
O3 C23 C22 105.05(10) . .
N2 C24 O3 117.28(12) . .
N2 C24 C25 126.16(12) . .
O3 C24 C25 116.52(11) . .
N2 C24 Li2 46.42(8) . .
O3 C24 Li2 161.80(11) . .
C25 C24 Li2 80.05(9) . .
C30 C25 C26 123.18(13) . .
C30 C25 C24 118.29(12) . .
C26 C25 C24 118.41(12) . .
C27 C26 C25 112.82(12) . .
C27 C26 Li2 142.12(12) . .
C25 C26 Li2 100.39(11) . .
C27 C26 Li2 97.34(10) . 2_565
C25 C26 Li2 139.28(11) . 2_565
Li2 C26 Li2 65.34(10) . 2_565
C26 C27 C28 126.18(12) . .
C26 C27 Li2 52.57(8) . 2_565
C28 C27 Li2 157.87(11) . 2_565
C29 C28 C27 117.24(13) . .
C29 C28 C31 122.42(12) . .
C27 C28 C31 120.33(12) . .
C30 C29 C28 120.17(13) . .
C29 C30 C25 120.38(12) . .
C28 C31 C33 112.49(12) . .
C28 C31 C32 109.37(11) . .
C33 C31 C32 107.70(12) . .
C28 C31 C34 109.59(12) . .
C33 C31 C34 108.06(12) . .
C32 C31 C34 109.58(12) . .
O4 C35 C36 106.98(13) . .
C35 C36 C37 106.62(15) . .
C35 C36 C37A 97.3(3) . .
C37 C36 C37A 44.4(3) . .
C36 C37 C38 101.37(17) . .
C38 C37A C36 100.3(4) . .
O4 C38 C37A 106.0(3) . .
O4 C38 C37 104.89(14) . .
C37A C38 C37 45.5(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C5 1.3643(16) .
O1 C4 1.4437(17) .
O2 C19 1.4298(19) .
O2 C16 1.4453(19) .
O2 Li1 1.986(3) .
O3 C24 1.3623(16) .
O3 C23 1.4485(17) .
O4 C38 1.433(2) .
O4 C35 1.4470(19) .
O4 Li2 1.985(3) .
N1 C5 1.2771(18) .
N1 C3 1.4865(17) .
N1 Li1 2.065(3) .
N2 C24 1.2824(18) .
N2 C22 1.4859(17) .
N2 Li2 2.046(3) .
Li1 C7 2.205(3) .
Li1 C7 2.227(3) 2_666
Li1 Li1 2.421(4) 2_666
Li1 C5 2.717(3) .
Li1 C8 2.761(3) 2_666
Li2 C26 2.225(3) .
Li2 C26 2.229(3) 2_565
Li2 Li2 2.404(4) 2_565
Li2 C24 2.707(3) .
Li2 C27 2.784(3) 2_565
C1 C3 1.527(2) .
C2 C3 1.523(2) .
C3 C4 1.5447(19) .
C5 C6 1.4753(19) .
C6 C11 1.3975(19) .
C6 C7 1.4225(19) .
C7 C8 1.4052(19) .
C7 Li1 2.227(3) 2_666
C8 C9 1.4070(19) .
C8 Li1 2.761(3) 2_666
C9 C10 1.3974(19) .
C9 C12 1.5335(19) .
C10 C11 1.386(2) .
C12 C15 1.5323(19) .
C12 C13 1.538(2) .
C12 C14 1.5426(19) .
C16 C17 1.486(3) .
C17 C18 1.510(3) .
C18 C19 1.502(2) .
C20 C22 1.522(2) .
C21 C22 1.526(2) .
C22 C23 1.5459(19) .
C24 C25 1.4729(19) .
C25 C30 1.3982(19) .
C25 C26 1.4236(19) .
C26 C27 1.4076(19) .
C26 Li2 2.229(3) 2_565
C27 C28 1.4081(19) .
C27 Li2 2.784(3) 2_565
C28 C29 1.395(2) .
C28 C31 1.5358(19) .
C29 C30 1.389(2) .
C31 C33 1.5366(19) .
C31 C32 1.537(2) .
C31 C34 1.538(2) .
C35 C36 1.499(2) .
C36 C37 1.502(3) .
C36 C37A 1.587(7) .
C37 C38 1.542(3) .
C37A C38 1.479(7) .
loop_
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1 PubChem 139104806
