#------------------------------------------------------------------------------
#$Date: 2025-08-21 14:03:24 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301848 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/65/7026583.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_7026583
loop_
_publ_author_name
'Cousins, David M.'
'Davidson, Matthew G.'
'García-Vivó, Daniel'
'Mahon, Mary F.'
_publ_section_title
;
 Structural diversity in polyamine Lewis base stabilised lithium
 aryloxides.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8203
_journal_page_last               8209
_journal_paper_doi               10.1039/c0dt00522c
_journal_volume                  39
_journal_year                    2010
_chemical_formula_sum            'C42 H66 Li4 N6 O4'
_chemical_formula_weight         746.77
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2008-05-27T10:18:55-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                114.8640(10)
_cell_angle_beta                 96.0450(10)
_cell_angle_gamma                112.8760(10)
_cell_formula_units_Z            1
_cell_length_a                   10.5790(3)
_cell_length_b                   10.8690(3)
_cell_length_c                   12.0730(3)
_cell_measurement_reflns_used    7165
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      3.513
_cell_volume                     1098.84(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      -0.0378199
_diffrn_orient_matrix_UB_12      0.0618780
_diffrn_orient_matrix_UB_13      -0.0203361
_diffrn_orient_matrix_UB_21      0.0206113
_diffrn_orient_matrix_UB_22      -0.0348182
_diffrn_orient_matrix_UB_23      -0.0836598
_diffrn_orient_matrix_UB_31      -0.0994240
_diffrn_orient_matrix_UB_32      -0.0912106
_diffrn_orient_matrix_UB_33      -0.0433874
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_av_unetI/netI     0.0577
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13042
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.8
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.128
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             404
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.16
_refine_diff_density_min         -0.234
_refine_diff_density_rms         0.034
_refine_ls_extinction_coef       0.031(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         5013
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0819
_refine_ls_R_factor_gt           0.0479
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0421P)²+0.2566P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1065
_refine_ls_wR_factor_ref         0.1256
_reflns_number_gt                3402
_reflns_number_total             5013
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt00522c.txt
_cod_data_source_block           Compound_2a_k08mgd17
_cod_database_code               7026583
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
O2 O 0.36712(10) 0.88022(10) 0.40502(9) 0.0315(2) Uani 1 1 d . . .
O1 O 0.58643(12) 0.89562(12) 0.27926(10) 0.0403(3) Uani 1 1 d . . .
C21 C 0.26482(15) 0.74100(15) 0.37624(12) 0.0280(3) Uani 1 1 d . . .
C26 C 0.27531(16) 0.60749(16) 0.30264(14) 0.0350(3) Uani 1 1 d . . .
H26 H 0.3544 0.6156 0.2701 0.042 Uiso 1 1 calc R . .
C22 C 0.14423(16) 0.72179(17) 0.41866(14) 0.0347(3) Uani 1 1 d . . .
H22 H 0.1328 0.8096 0.4671 0.042 Uiso 1 1 calc R . .
C12 C 0.63391(17) 0.73902(17) 0.09849(15) 0.0375(4) Uani 1 1 d . . .
H12 H 0.5465 0.6501 0.0773 0.045 Uiso 1 1 calc R . .
C11 C 0.67086(16) 0.88185(17) 0.20692(14) 0.0338(3) Uani 1 1 d . . .
N1 N 0.24938(19) 0.77248(17) 0.07963(14) 0.0554(4) Uani 1 1 d . . .
N3 N 0.31683(16) 1.20706(16) 0.51913(14) 0.0502(4) Uani 1 1 d . . .
C14 C 0.85055(18) 0.85240(19) 0.04997(15) 0.0406(4) Uani 1 1 d . . .
H14 H 0.9101 0.8428 -0.0034 0.049 Uiso 1 1 calc R . .
C15 C 0.89015(17) 0.99295(18) 0.15668(15) 0.0375(3) Uani 1 1 d . . .
H15 H 0.9786 1.0806 0.1776 0.045 Uiso 1 1 calc R . .
C13 C 0.72216(18) 0.72554(18) 0.02229(15) 0.0412(4) Uani 1 1 d . . .
H13 H 0.6943 0.6277 -0.0502 0.049 Uiso 1 1 calc R . .
C23 C 0.04143(18) 0.57806(19) 0.39168(16) 0.0433(4) Uani 1 1 d . . .
H23 H -0.0392 0.5686 0.422 0.052 Uiso 1 1 calc R . .
C25 C 0.17183(19) 0.46400(17) 0.27683(15) 0.0439(4) Uani 1 1 d . . .
H25 H 0.1818 0.3753 0.2279 0.053 Uiso 1 1 calc R . .
C16 C 0.80290(17) 1.00806(17) 0.23370(15) 0.0370(3) Uani 1 1 d . . .
H16 H 0.8329 1.1063 0.3066 0.044 Uiso 1 1 calc R . .
C24 C 0.0544(2) 0.44765(19) 0.32099(16) 0.0480(4) Uani 1 1 d . . .
H24 H -0.016 0.349 0.3032 0.058 Uiso 1 1 calc R . .
Li2 Li 0.4208(3) 1.0763(3) 0.5564(2) 0.0352(5) Uani 1 1 d . . .
Li1 Li 0.4106(3) 0.9023(3) 0.2612(2) 0.0400(6) Uani 1 1 d . . .
N2 N 0.43521(15) 1.10839(15) 0.25588(13) 0.0416(3) Uani 1 1 d . . .
C1 C 0.2598(2) 0.6422(2) -0.01457(19) 0.0571(5) Uani 1 1 d . . .
H1A H 0.2447 0.5677 0.0148 0.086 Uiso 1 1 calc R . .
H1B H 0.356 0.6786 -0.0246 0.086 Uiso 1 1 calc R . .
H1C H 0.1856 0.5924 -0.0976 0.086 Uiso 1 1 calc R . .
C9 C 0.3688(2) 1.3584(2) 0.6258(2) 0.0711(6) Uani 1 1 d . B .
H9A H 0.308 1.402 0.6103 0.107 Uiso 1 1 calc R . .
H9B H 0.469 1.4244 0.6359 0.107 Uiso 1 1 calc R . .
H9C H 0.3652 1.3528 0.7044 0.107 Uiso 1 1 calc R . .
C2 C 0.1044(3) 0.7168(3) 0.0899(2) 0.0718(6) Uani 1 1 d . . .
H2A H 0.0329 0.6675 0.0055 0.108 Uiso 1 1 calc R . .
H2B H 0.0954 0.804 0.1524 0.108 Uiso 1 1 calc R . .
H2C H 0.0873 0.6415 0.1186 0.108 Uiso 1 1 calc R . .
C5 C 0.5863(6) 1.1723(11) 0.2463(12) 0.0574(16) Uani 0.63(2) 1 d P A 1
H5A H 0.6065 1.2604 0.2333 0.086 Uiso 0.63(2) 1 calc PR A 1
H5B H 0.5929 1.0917 0.1734 0.086 Uiso 0.63(2) 1 calc PR A 1
H5C H 0.6571 1.2062 0.3262 0.086 Uiso 0.63(2) 1 calc PR A 1
C8 C 0.1647(3) 1.1255(4) 0.5350(4) 0.0524(11) Uani 0.668(8) 1 d P B 1
H8A H 0.1017 1.1638 0.5128 0.079 Uiso 0.668(8) 1 calc PR B 1
H8B H 0.1785 1.1487 0.6244 0.079 Uiso 0.668(8) 1 calc PR B 1
H8C H 0.1197 1.0134 0.4774 0.079 Uiso 0.668(8) 1 calc PR B 1
C6 C 0.4308(3) 1.2293(3) 0.3648(3) 0.0522(8) Uani 0.658(4) 1 d P A 1
H6A H 0.4429 1.314 0.3476 0.063 Uiso 0.658(4) 1 calc PR A 1
H6B H 0.5124 1.2717 0.4416 0.063 Uiso 0.658(4) 1 calc PR A 1
C4 C 0.3311(5) 1.0453(4) 0.1336(4) 0.0541(11) Uani 0.677(9) 1 d P A 1
H4A H 0.3667 1.1176 0.1008 0.065 Uiso 0.677(9) 1 calc PR A 1
H4B H 0.2388 1.0391 0.1478 0.065 Uiso 0.677(9) 1 calc PR A 1
C7 C 0.2884(3) 1.1711(4) 0.3927(3) 0.0520(8) Uani 0.658(4) 1 d P A 1
H7A H 0.2325 1.2197 0.3758 0.062 Uiso 0.658(4) 1 calc PR A 1
H7B H 0.2297 1.0578 0.3355 0.062 Uiso 0.658(4) 1 calc PR A 1
C3 C 0.3014(6) 0.8886(4) 0.0325(3) 0.0536(11) Uani 0.677(9) 1 d P A 1
H3A H 0.3907 0.8953 0.0111 0.064 Uiso 0.677(9) 1 calc PR A 1
H3B H 0.2264 0.8523 -0.0468 0.064 Uiso 0.677(9) 1 calc PR A 1
C7' C 0.3745(5) 1.2963(5) 0.4329(4) 0.0379(13) Uani 0.342(4) 1 d P A 2
H7'1 H 0.3292 1.3629 0.442 0.046 Uiso 0.342(4) 1 calc PR A 2
H7'2 H 0.4804 1.3653 0.4737 0.046 Uiso 0.342(4) 1 calc PR A 2
C6' C 0.3456(6) 1.1963(6) 0.2910(5) 0.0402(13) Uani 0.342(4) 1 d P A 2
H6'1 H 0.3649 1.2623 0.2514 0.048 Uiso 0.342(4) 1 calc PR A 2
H6'2 H 0.2414 1.1192 0.2513 0.048 Uiso 0.342(4) 1 calc PR A 2
C5' C 0.5848(10) 1.2186(13) 0.3026(13) 0.046(2) Uani 0.37(2) 1 d P A 2
H5'1 H 0.6408 1.165 0.2719 0.069 Uiso 0.37(2) 1 calc PR A 2
H5'2 H 0.618 1.2755 0.3971 0.069 Uiso 0.37(2) 1 calc PR A 2
H5'3 H 0.5985 1.291 0.2711 0.069 Uiso 0.37(2) 1 calc PR A 2
C8' C 0.1806(6) 1.1023(6) 0.4518(8) 0.046(2) Uani 0.332(8) 1 d P B 2
H8'1 H 0.1263 1.152 0.4364 0.068 Uiso 0.332(8) 1 calc PR B 2
H8'2 H 0.1385 1.0524 0.4999 0.068 Uiso 0.332(8) 1 calc PR B 2
H8'3 H 0.1757 1.0244 0.3691 0.068 Uiso 0.332(8) 1 calc PR B 2
C3' C 0.2327(9) 0.8845(6) 0.0511(6) 0.0349(16) Uani 0.323(9) 1 d P A 2
H3'1 H 0.1654 0.916 0.0911 0.042 Uiso 0.323(9) 1 calc PR A 2
H3'2 H 0.1961 0.8415 -0.0431 0.042 Uiso 0.323(9) 1 calc PR A 2
C4' C 0.3857(9) 1.0201(7) 0.1100(6) 0.0356(16) Uani 0.323(9) 1 d P A 2
H4'1 H 0.4534 0.9811 0.081 0.043 Uiso 0.323(9) 1 calc PR A 2
H4'2 H 0.3894 1.0915 0.0783 0.043 Uiso 0.323(9) 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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C21 O2 Li1 116.17(11) . .
C21 O2 Li2 126.40(11) . .
Li1 O2 Li2 112.77(12) . .
C21 O2 Li2 117.82(11) . 2_676
Li1 O2 Li2 79.42(11) . 2_676
Li2 O2 Li2 91.05(11) . 2_676
C11 O1 Li1 134.88(13) . .
C11 O1 Li2 140.06(13) . 2_676
Li1 O1 Li2 85.03(12) . 2_676
O2 C21 C22 121.90(12) . .
O2 C21 C26 120.94(12) . .
C22 C21 C26 117.15(12) . .
C25 C26 C21 120.84(14) . .
C25 C26 H26 119.6 . .
C21 C26 H26 119.6 . .
C23 C22 C21 121.44(14) . .
C23 C22 H22 119.3 . .
C21 C22 H22 119.3 . .
C13 C12 C11 121.45(14) . .
C13 C12 H12 119.3 . .
C11 C12 H12 119.3 . .
O1 C11 C16 122.12(13) . .
O1 C11 C12 121.69(13) . .
C16 C11 C12 116.19(13) . .
C1 N1 C2 108.58(16) . .
C1 N1 C3' 122.5(3) . .
C2 N1 C3' 90.8(4) . .
C1 N1 C3 102.8(2) . .
C2 N1 C3 119.7(3) . .
C3' N1 C3 29.8(2) . .
C1 N1 Li1 114.46(14) . .
C2 N1 Li1 111.81(14) . .
C3' N1 Li1 106.3(2) . .
C3 N1 Li1 99.22(19) . .
C8' N3 C7 69.1(4) . .
C8' N3 C9 126.9(3) . .
C7 N3 C9 124.3(2) . .
C8' N3 C8 38.0(3) . .
C7 N3 C8 106.0(2) . .
C9 N3 C8 98.3(2) . .
C8' N3 C7' 105.4(4) . .
C7 N3 C7' 41.8(2) . .
C9 N3 C7' 86.1(2) . .
C8 N3 C7' 133.9(2) . .
C8' N3 Li2 104.6(3) . .
C7 N3 Li2 110.99(17) . .
C9 N3 Li2 113.27(13) . .
C8 N3 Li2 99.63(14) . .
C7' N3 Li2 120.73(19) . .
C15 C14 C13 118.59(14) . .
C15 C14 H14 120.7 . .
C13 C14 H14 120.7 . .
C14 C15 C16 120.95(14) . .
C14 C15 H15 119.5 . .
C16 C15 H15 119.5 . .
C12 C13 C14 121.05(14) . .
C12 C13 H13 119.5 . .
C14 C13 H13 119.5 . .
C22 C23 C24 120.84(15) . .
C22 C23 H23 119.6 . .
C24 C23 H23 119.6 . .
C24 C25 C26 121.13(15) . .
C24 C25 H25 119.4 . .
C26 C25 H25 119.4 . .
C15 C16 C11 121.76(14) . .
C15 C16 H16 119.1 . .
C11 C16 H16 119.1 . .
C25 C24 C23 118.58(15) . .
C25 C24 H24 120.7 . .
C23 C24 H24 120.7 . .
O1 Li2 O2 125.12(14) 2_676 .
O1 Li2 O2 94.03(12) 2_676 2_676
O2 Li2 O2 88.95(10) . 2_676
O1 Li2 N3 105.04(12) 2_676 .
O2 Li2 N3 113.28(13) . .
O2 Li2 N3 131.41(13) 2_676 .
O1 Li2 Li1 47.35(9) 2_676 2_676
O2 Li2 Li1 106.12(12) . 2_676
O2 Li2 Li1 47.99(9) 2_676 2_676
N3 Li2 Li1 140.59(13) . 2_676
O1 Li2 Li2 116.21(15) 2_676 2_676
O2 Li2 Li2 46.14(8) . 2_676
O2 Li2 Li2 42.81(7) 2_676 2_676
N3 Li2 Li2 138.21(16) . 2_676
Li1 Li2 Li2 72.91(12) 2_676 2_676
O1 Li1 O2 98.79(13) . .
O1 Li1 N1 121.00(15) . .
O2 Li1 N1 120.78(14) . .
O1 Li1 N2 111.49(13) . .
O2 Li1 N2 118.95(14) . .
N1 Li1 N2 87.01(11) . .
O1 Li1 Li2 47.62(9) . 2_676
O2 Li1 Li2 52.59(9) . 2_676
N1 Li1 Li2 151.75(14) . 2_676
N2 Li1 Li2 120.80(13) . 2_676
C5' N2 C6 82.6(7) . .
C5' N2 C4 127.3(5) . .
C6 N2 C4 115.7(3) . .
C5' N2 C4' 108.9(7) . .
C6 N2 C4' 142.9(4) . .
C4 N2 C4' 29.8(2) . .
C5' N2 C5 25.7(3) . .
C6 N2 C5 107.6(5) . .
C4 N2 C5 109.0(5) . .
C4' N2 C5 85.1(6) . .
C5' N2 C6' 108.8(6) . .
C6 N2 C6' 39.6(2) . .
C4 N2 C6' 76.2(3) . .
C4' N2 C6' 104.7(4) . .
C5 N2 C6' 126.2(4) . .
C5' N2 Li1 109.8(4) . .
C6 N2 Li1 118.90(16) . .
C4 N2 Li1 102.96(17) . .
C4' N2 Li1 91.0(3) . .
C5 N2 Li1 101.5(2) . .
C6' N2 Li1 130.3(2) . .
N1 C1 H1A 109.5 . .
N1 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
N1 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
N3 C9 H9A 109.5 . .
N3 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
N3 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
N1 C2 H2A 109.5 . .
N1 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
N1 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
N2 C5 H5A 109.5 . .
N2 C5 H5B 109.5 . .
N2 C5 H5C 109.5 . .
N3 C8 H8A 109.5 . .
N3 C8 H8B 109.5 . .
N3 C8 H8C 109.5 . .
N2 C6 C7 111.8(2) . .
N2 C6 H6A 109.3 . .
C7 C6 H6A 109.3 . .
N2 C6 H6B 109.3 . .
C7 C6 H6B 109.3 . .
H6A C6 H6B 107.9 . .
N2 C4 C3 114.7(4) . .
N2 C4 H4A 108.6 . .
C3 C4 H4A 108.6 . .
N2 C4 H4B 108.6 . .
C3 C4 H4B 108.6 . .
H4A C4 H4B 107.6 . .
N3 C7 C6 109.5(2) . .
N3 C7 H7A 109.8 . .
C6 C7 H7A 109.8 . .
N3 C7 H7B 109.8 . .
C6 C7 H7B 109.8 . .
H7A C7 H7B 108.2 . .
C4 C3 N1 110.9(3) . .
C4 C3 H3A 109.5 . .
N1 C3 H3A 109.5 . .
C4 C3 H3B 109.5 . .
N1 C3 H3B 109.5 . .
H3A C3 H3B 108.1 . .
C6' C7' N3 118.1(3) . .
C6' C7' H7'1 107.8 . .
N3 C7' H7'1 107.8 . .
C6' C7' H7'2 107.8 . .
N3 C7' H7'2 107.8 . .
H7'1 C7' H7'2 107.1 . .
C7' C6' N2 116.1(4) . .
C7' C6' H6'1 108.3 . .
N2 C6' H6'1 108.3 . .
C7' C6' H6'2 108.3 . .
N2 C6' H6'2 108.3 . .
H6'1 C6' H6'2 107.4 . .
N2 C5' H5'1 109.5 . .
N2 C5' H5'2 109.5 . .
H5'1 C5' H5'2 109.5 . .
N2 C5' H5'3 109.5 . .
H5'1 C5' H5'3 109.5 . .
H5'2 C5' H5'3 109.5 . .
N3 C8' H8'1 109.5 . .
N3 C8' H8'2 109.5 . .
H8'1 C8' H8'2 109.5 . .
N3 C8' H8'3 109.5 . .
H8'1 C8' H8'3 109.5 . .
H8'2 C8' H8'3 109.5 . .
N1 C3' C4' 103.5(6) . .
N1 C3' H3'1 111.1 . .
C4' C3' H3'1 111.1 . .
N1 C3' H3'2 111.1 . .
C4' C3' H3'2 111.1 . .
H3'1 C3' H3'2 109 . .
N2 C4' C3' 112.8(6) . .
N2 C4' H4'1 109 . .
C3' C4' H4'1 109 . .
N2 C4' H4'2 109 . .
C3' C4' H4'2 109 . .
H4'1 C4' H4'2 107.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O2 C21 1.3368(16) .
O2 Li1 1.928(3) .
O2 Li2 1.942(3) .
O2 Li2 2.061(3) 2_676
O1 C11 1.3195(17) .
O1 Li1 1.883(3) .
O1 Li2 1.891(3) 2_676
C21 C22 1.3978(19) .
C21 C26 1.4033(19) .
C26 C25 1.386(2) .
C26 H26 0.95 .
C22 C23 1.381(2) .
C22 H22 0.95 .
C12 C13 1.383(2) .
C12 C11 1.410(2) .
C12 H12 0.95 .
C11 C16 1.407(2) .
N1 C1 1.450(2) .
N1 C2 1.454(3) .
N1 C3' 1.463(6) .
N1 C3 1.533(4) .
N1 Li1 2.109(3) .
N3 C8' 1.316(5) .
N3 C7 1.372(3) .
N3 C9 1.425(2) .
N3 C8 1.585(4) .
N3 C7' 1.709(5) .
N3 Li2 2.254(3) .
C14 C15 1.379(2) .
C14 C13 1.385(2) .
C14 H14 0.95 .
C15 C16 1.383(2) .
C15 H15 0.95 .
C13 H13 0.95 .
C23 C24 1.384(2) .
C23 H23 0.95 .
C25 C24 1.381(2) .
C25 H25 0.95 .
C16 H16 0.95 .
C24 H24 0.95 .
Li2 O1 1.891(3) 2_676
Li2 O2 2.061(3) 2_676
Li2 Li1 2.550(4) 2_676
Li2 Li2 2.858(5) 2_676
Li1 N2 2.182(3) .
Li1 Li2 2.550(4) 2_676
N2 C5' 1.424(9) .
N2 C6 1.437(3) .
N2 C4 1.443(4) .
N2 C4' 1.513(6) .
N2 C5 1.514(5) .
N2 C6' 1.562(5) .
C1 H1A 0.98 .
C1 H1B 0.98 .
C1 H1C 0.98 .
C9 H9A 0.98 .
C9 H9B 0.98 .
C9 H9C 0.98 .
C2 H2A 0.98 .
C2 H2B 0.98 .
C2 H2C 0.98 .
C5 H5A 0.98 .
C5 H5B 0.98 .
C5 H5C 0.98 .
C8 H8A 0.98 .
C8 H8B 0.98 .
C8 H8C 0.98 .
C6 C7 1.526(4) .
C6 H6A 0.99 .
C6 H6B 0.99 .
C4 C3 1.499(7) .
C4 H4A 0.99 .
C4 H4B 0.99 .
C7 H7A 0.99 .
C7 H7B 0.99 .
C3 H3A 0.99 .
C3 H3B 0.99 .
C7' C6' 1.508(7) .
C7' H7'1 0.99 .
C7' H7'2 0.99 .
C6' H6'1 0.99 .
C6' H6'2 0.99 .
C5' H5'1 0.98 .
C5' H5'2 0.98 .
C5' H5'3 0.98 .
C8' H8'1 0.98 .
C8' H8'2 0.98 .
C8' H8'3 0.98 .
C3' C4' 1.523(11) .
C3' H3'1 0.99 .
C3' H3'2 0.99 .
C4' H4'1 0.99 .
C4' H4'2 0.99 .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139162250
