#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/84/2228437.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_2228437
loop_
_publ_author_name
'Han, Hongfei'
'Li, Wenjuan'
'Li, Haoyang'
_publ_section_title
;
 Bis[μ₂-1,1-(butane-1,4-diyl)-2,3-dicyclohexylguanidinato]bis[(tetrahydrofuran)lithium](Li{---Li})
;
_journal_coeditor_code           JJ2061
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1579
_journal_paper_doi               10.1107/S1600536810046477
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Li2 (C17 H30 N3)2 (C4 H8 O)2]'
_chemical_formula_moiety         'C42 H76 Li2 N6 O2'
_chemical_formula_sum            'C42 H76 Li2 N6 O2'
_chemical_formula_weight         710.97
_chemical_name_systematic
;
Bis[μ₂-1,1-(butane-1,4-diyl)-2,3-
dicyclohexylguanidinato]bis[(tetrahydrofuran)lithium](Li---Li)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 114.13(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.446(6)
_cell_length_b                   21.454(15)
_cell_length_c                   10.491(6)
_cell_measurement_reflns_used    1854
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      25.01
_cell_measurement_theta_min      1.90
_cell_volume                     2146(2)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_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  0.0419
_diffrn_reflns_av_sigmaI/netI    0.0575
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8457
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.90
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.067
_exptl_absorpt_correction_T_max  0.9867
_exptl_absorpt_correction_T_min  0.9802
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.100
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.684
_refine_diff_density_min         -0.608
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3688
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.1045
_refine_ls_R_factor_gt           0.0816
_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)+(0.1491P)²+0.6111P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2109
_refine_ls_wR_factor_ref         0.2366
_reflns_number_gt                2749
_reflns_number_total             3688
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            jj2061.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2228437
_cod_database_fobs_code          2228437
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Li Li 1.0428(4) 0.04287(19) 0.4484(4) 0.0287(9) Uani d . 1 . .
N N1 0.8388(2) 0.03737(9) 0.4284(2) 0.0258(5) Uani d . 1 . .
N N2 0.7869(2) -0.06576(9) 0.3820(2) 0.0282(5) Uani d . 1 . .
N N3 0.6042(2) 0.00733(10) 0.2715(2) 0.0311(6) Uani d . 1 . .
O O 1.0417(2) 0.06534(9) 0.26561(19) 0.0396(5) Uani d . 1 . .
C C1 0.7440(2) -0.00756(11) 0.3611(2) 0.0245(6) Uani d . 1 . .
C C2 0.7853(2) 0.09453(10) 0.4653(3) 0.0254(6) Uani d . 1 . .
H H2 0.6822 0.0952 0.4121 0.030 Uiso calc R 1 . .
C C3 0.8457(3) 0.15283(11) 0.4260(3) 0.0316(6) Uani d . 1 . .
H H3A 0.9480 0.1527 0.4764 0.038 Uiso calc R 1 . .
H H3B 0.8232 0.1521 0.3257 0.038 Uiso calc R 1 . .
C C4 0.7868(3) 0.21241(13) 0.4613(3) 0.0442(8) Uani d . 1 . .
H H4A 0.8314 0.2486 0.4396 0.053 Uiso calc R 1 . .
H H4B 0.6858 0.2148 0.4032 0.053 Uiso calc R 1 . .
C C5 0.8114(3) 0.21468(13) 0.6146(3) 0.0465(8) Uani d . 1 . .
H H5A 0.9120 0.2188 0.6725 0.056 Uiso calc R 1 . .
H H5B 0.7639 0.2512 0.6311 0.056 Uiso calc R 1 . .
C C6 0.7565(4) 0.15618(14) 0.6565(3) 0.0476(8) Uani d . 1 . .
H H6A 0.6539 0.1553 0.6083 0.057 Uiso calc R 1 . .
H H6B 0.7811 0.1573 0.7572 0.057 Uiso calc R 1 . .
C C7 0.8164(3) 0.09684(12) 0.6211(3) 0.0359(7) Uani d . 1 . .
H H7A 0.7751 0.0603 0.6459 0.043 Uiso calc R 1 . .
H H7B 0.9180 0.0955 0.6761 0.043 Uiso calc R 1 . .
C C8 0.7020(2) -0.11505(11) 0.2911(3) 0.0284(6) Uani d . 1 . .
H H8 0.6187 -0.0960 0.2164 0.034 Uiso calc R 1 . .
C C9 0.6532(3) -0.16101(12) 0.3720(3) 0.0369(7) Uani d . 1 . .
H H9A 0.5972 -0.1388 0.4131 0.044 Uiso calc R 1 . .
H H9B 0.7352 -0.1787 0.4485 0.044 Uiso calc R 1 . .
C C10 0.5658(3) -0.21360(14) 0.2799(3) 0.0456(8) Uani d . 1 . .
H H10A 0.5389 -0.2428 0.3366 0.055 Uiso calc R 1 . .
H H10B 0.4799 -0.1964 0.2077 0.055 Uiso calc R 1 . .
C C11 0.6480(4) -0.24799(14) 0.2117(4) 0.0545(9) Uani d . 1 . .
H H11A 0.7279 -0.2693 0.2837 0.065 Uiso calc R 1 . .
H H11B 0.5879 -0.2797 0.1479 0.065 Uiso calc R 1 . .
C C12 0.7002(4) -0.20397(15) 0.1320(4) 0.0542(9) Uani d . 1 . .
H H12A 0.6200 -0.1869 0.0525 0.065 Uiso calc R 1 . .
H H12B 0.7588 -0.2270 0.0952 0.065 Uiso calc R 1 . .
C C13 0.7857(3) -0.15020(13) 0.2236(3) 0.0415(7) Uani d . 1 . .
H H13A 0.8125 -0.1213 0.1665 0.050 Uiso calc R 1 . .
H H13B 0.8718 -0.1668 0.2968 0.050 Uiso calc R 1 . .
C C14 0.5631(3) 0.05740(13) 0.1696(3) 0.0355(7) Uani d . 1 . .
H H14A 0.5720 0.0446 0.0839 0.043 Uiso calc R 1 . .
H H14B 0.6209 0.0945 0.2072 0.043 Uiso calc R 1 . .
C C15 0.4109(4) 0.0700(2) 0.1417(5) 0.0731(12) Uani d . 1 . .
H H15A 0.3945 0.1149 0.1436 0.088 Uiso calc R 1 . .
H H15B 0.3486 0.0536 0.0499 0.088 Uiso calc R 1 . .
C C16 0.3846(4) 0.0377(2) 0.2543(5) 0.0751(13) Uani d . 1 . .
H H16A 0.4007 0.0661 0.3326 0.090 Uiso calc R 1 . .
H H16B 0.2879 0.0224 0.2191 0.090 Uiso calc R 1 . .
C C17 0.4850(3) -0.01453(14) 0.2982(3) 0.0431(7) Uani d . 1 . .
H H17A 0.4439 -0.0521 0.2436 0.052 Uiso calc R 1 . .
H H17B 0.5136 -0.0238 0.3976 0.052 Uiso calc R 1 . .
C C18 1.0836(3) 0.12480(14) 0.2329(3) 0.0439(8) Uani d . 1 . .
H H18A 1.1860 0.1283 0.2730 0.053 Uiso calc R 1 . .
H H18B 1.0456 0.1586 0.2699 0.053 Uiso calc R 1 . .
C C19 1.0247(4) 0.12776(17) 0.0757(4) 0.0571(9) Uani d . 1 . .
H H19A 1.0054 0.1708 0.0421 0.069 Uiso calc R 1 . .
H H19B 1.0884 0.1085 0.0398 0.069 Uiso calc R 1 . .
C C20 0.8910(4) 0.09066(19) 0.0352(4) 0.0636(10) Uani d . 1 . .
H H20A 0.8603 0.0738 -0.0595 0.076 Uiso calc R 1 . .
H H20B 0.8156 0.1162 0.0406 0.076 Uiso calc R 1 . .
C C21 0.9332(3) 0.03918(16) 0.1427(3) 0.0501(8) Uani d . 1 . .
H H21A 0.8531 0.0260 0.1621 0.060 Uiso calc R 1 . .
H H21B 0.9685 0.0030 0.1097 0.060 Uiso calc R 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'
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O Li N2 . 3_756 117.1(2) ?
O Li N1 . . 108.7(2) ?
N2 Li N1 3_756 . 127.9(2) ?
O Li N1 . 3_756 122.7(2) ?
N2 Li N1 3_756 3_756 65.61(15) ?
N1 Li N1 . 3_756 108.94(18) ?
O Li C1 . 3_756 121.0(2) ?
N2 Li C1 3_756 3_756 32.77(10) ?
N1 Li C1 . 3_756 129.0(2) ?
N1 Li C1 3_756 3_756 33.59(10) ?
O Li Li . 3_756 138.3(3) ?
N2 Li Li 3_756 3_756 98.2(2) ?
N1 Li Li . 3_756 57.24(16) ?
N1 Li Li 3_756 3_756 51.70(16) ?
C1 Li Li 3_756 3_756 77.4(2) ?
C1 N1 C2 . . 117.2(2) ?
C1 N1 Li . . 126.8(2) ?
C2 N1 Li . . 114.63(19) ?
C1 N1 Li . 3_756 82.27(18) ?
C2 N1 Li . 3_756 133.03(19) ?
Li N1 Li . 3_756 71.06(18) ?
C1 N2 C8 . . 120.4(2) ?
C1 N2 Li . 3_756 91.93(19) ?
C8 N2 Li . 3_756 147.6(2) ?
C1 N3 C14 . . 124.9(2) ?
C1 N3 C17 . . 122.0(2) ?
C14 N3 C17 . . 111.1(2) ?
C18 O C21 . . 109.8(2) ?
C18 O Li . . 124.6(2) ?
C21 O Li . . 117.7(2) ?
N2 C1 N1 . . 117.6(2) ?
N2 C1 N3 . . 121.0(2) ?
N1 C1 N3 . . 121.5(2) ?
N2 C1 Li . 3_756 55.31(16) ?
N1 C1 Li . 3_756 64.14(16) ?
N3 C1 Li . 3_756 165.82(19) ?
N1 C2 C7 . . 111.85(19) ?
N1 C2 C3 . . 111.65(19) ?
C7 C2 C3 . . 109.3(2) ?
N1 C2 H2 . . 108.0 ?
C7 C2 H2 . . 108.0 ?
C3 C2 H2 . . 108.0 ?
C4 C3 C2 . . 111.5(2) ?
C4 C3 H3A . . 109.3 ?
C2 C3 H3A . . 109.3 ?
C4 C3 H3B . . 109.3 ?
C2 C3 H3B . . 109.3 ?
H3A C3 H3B . . 108.0 ?
C5 C4 C3 . . 111.8(2) ?
C5 C4 H4A . . 109.2 ?
C3 C4 H4A . . 109.2 ?
C5 C4 H4B . . 109.2 ?
C3 C4 H4B . . 109.2 ?
H4A C4 H4B . . 107.9 ?
C6 C5 C4 . . 111.0(2) ?
C6 C5 H5A . . 109.4 ?
C4 C5 H5A . . 109.4 ?
C6 C5 H5B . . 109.4 ?
C4 C5 H5B . . 109.4 ?
H5A C5 H5B . . 108.0 ?
C5 C6 C7 . . 112.2(2) ?
C5 C6 H6A . . 109.2 ?
C7 C6 H6A . . 109.2 ?
C5 C6 H6B . . 109.2 ?
C7 C6 H6B . . 109.2 ?
H6A C6 H6B . . 107.9 ?
C6 C7 C2 . . 110.9(2) ?
C6 C7 H7A . . 109.5 ?
C2 C7 H7A . . 109.5 ?
C6 C7 H7B . . 109.5 ?
C2 C7 H7B . . 109.5 ?
H7A C7 H7B . . 108.0 ?
N2 C8 C9 . . 111.0(2) ?
N2 C8 C13 . . 110.6(2) ?
C9 C8 C13 . . 109.0(2) ?
N2 C8 H8 . . 108.8 ?
C9 C8 H8 . . 108.8 ?
C13 C8 H8 . . 108.8 ?
C8 C9 C10 . . 112.2(2) ?
C8 C9 H9A . . 109.2 ?
C10 C9 H9A . . 109.2 ?
C8 C9 H9B . . 109.2 ?
C10 C9 H9B . . 109.2 ?
H9A C9 H9B . . 107.9 ?
C11 C10 C9 . . 110.6(3) ?
C11 C10 H10A . . 109.5 ?
C9 C10 H10A . . 109.5 ?
C11 C10 H10B . . 109.5 ?
C9 C10 H10B . . 109.5 ?
H10A C10 H10B . . 108.1 ?
C12 C11 C10 . . 111.2(3) ?
C12 C11 H11A . . 109.4 ?
C10 C11 H11A . . 109.4 ?
C12 C11 H11B . . 109.4 ?
C10 C11 H11B . . 109.4 ?
H11A C11 H11B . . 108.0 ?
C11 C12 C13 . . 112.0(3) ?
C11 C12 H12A . . 109.2 ?
C13 C12 H12A . . 109.2 ?
C11 C12 H12B . . 109.2 ?
C13 C12 H12B . . 109.2 ?
H12A C12 H12B . . 107.9 ?
C12 C13 C8 . . 111.4(2) ?
C12 C13 H13A . . 109.3 ?
C8 C13 H13A . . 109.3 ?
C12 C13 H13B . . 109.3 ?
C8 C13 H13B . . 109.3 ?
H13A C13 H13B . . 108.0 ?
N3 C14 C15 . . 104.2(2) ?
N3 C14 H14A . . 110.9 ?
C15 C14 H14A . . 110.9 ?
N3 C14 H14B . . 110.9 ?
C15 C14 H14B . . 110.9 ?
H14A C14 H14B . . 108.9 ?
C16 C15 C14 . . 106.5(3) ?
C16 C15 H15A . . 110.4 ?
C14 C15 H15A . . 110.4 ?
C16 C15 H15B . . 110.4 ?
C14 C15 H15B . . 110.4 ?
H15A C15 H15B . . 108.6 ?
C17 C16 C15 . . 105.2(3) ?
C17 C16 H16A . . 110.7 ?
C15 C16 H16A . . 110.7 ?
C17 C16 H16B . . 110.7 ?
C15 C16 H16B . . 110.7 ?
H16A C16 H16B . . 108.8 ?
C16 C17 N3 . . 104.4(3) ?
C16 C17 H17A . . 110.9 ?
N3 C17 H17A . . 110.9 ?
C16 C17 H17B . . 110.9 ?
N3 C17 H17B . . 110.9 ?
H17A C17 H17B . . 108.9 ?
O C18 C19 . . 105.7(3) ?
O C18 H18A . . 110.6 ?
C19 C18 H18A . . 110.6 ?
O C18 H18B . . 110.6 ?
C19 C18 H18B . . 110.6 ?
H18A C18 H18B . . 108.7 ?
C20 C19 C18 . . 101.7(3) ?
C20 C19 H19A . . 111.4 ?
C18 C19 H19A . . 111.4 ?
C20 C19 H19B . . 111.4 ?
C18 C19 H19B . . 111.4 ?
H19A C19 H19B . . 109.3 ?
C19 C20 C21 . . 102.8(3) ?
C19 C20 H20A . . 111.2 ?
C21 C20 H20A . . 111.2 ?
C19 C20 H20B . . 111.2 ?
C21 C20 H20B . . 111.2 ?
H20A C20 H20B . . 109.1 ?
O C21 C20 . . 105.5(3) ?
O C21 H21A . . 110.6 ?
C20 C21 H21A . . 110.6 ?
O C21 H21B . . 110.6 ?
C20 C21 H21B . . 110.6 ?
H21A C21 H21B . . 108.8 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Li O . 1.973(5) y
Li N2 3_756 1.997(5) y
Li N1 . 2.057(5) y
Li N1 3_756 2.204(5) y
Li C1 3_756 2.427(5) ?
Li Li 3_756 2.479(8) ?
N1 C1 . 1.355(3) ?
N1 C2 . 1.464(3) ?
N1 Li 3_756 2.204(5) ?
N2 C1 . 1.314(3) ?
N2 C8 . 1.457(3) ?
N2 Li 3_756 1.997(5) ?
N3 C1 . 1.413(3) ?
N3 C14 . 1.451(3) ?
N3 C17 . 1.461(4) ?
O C18 . 1.435(4) ?
O C21 . 1.438(4) ?
C1 Li 3_756 2.427(5) ?
C2 C7 . 1.532(4) ?
C2 C3 . 1.531(3) ?
C2 H2 . 0.9900 ?
C3 C4 . 1.528(4) ?
C3 H3A . 0.9800 ?
C3 H3B . 0.9800 ?
C4 C5 . 1.523(5) ?
C4 H4A . 0.9800 ?
C4 H4B . 0.9800 ?
C5 C6 . 1.518(4) ?
C5 H5A . 0.9800 ?
C5 H5B . 0.9800 ?
C6 C7 . 1.530(4) ?
C6 H6A . 0.9800 ?
C6 H6B . 0.9800 ?
C7 H7A . 0.9800 ?
C7 H7B . 0.9800 ?
C8 C9 . 1.519(4) ?
C8 C13 . 1.529(4) ?
C8 H8 . 0.9900 ?
C9 C10 . 1.522(4) ?
C9 H9A . 0.9800 ?
C9 H9B . 0.9800 ?
C10 C11 . 1.515(5) ?
C10 H10A . 0.9800 ?
C10 H10B . 0.9800 ?
C11 C12 . 1.504(5) ?
C11 H11A . 0.9800 ?
C11 H11B . 0.9800 ?
C12 C13 . 1.533(4) ?
C12 H12A . 0.9800 ?
C12 H12B . 0.9800 ?
C13 H13A . 0.9800 ?
C13 H13B . 0.9800 ?
C14 C15 . 1.518(4) ?
C14 H14A . 0.9800 ?
C14 H14B . 0.9800 ?
C15 C16 . 1.489(6) ?
C15 H15A . 0.9800 ?
C15 H15B . 0.9800 ?
C16 C17 . 1.475(5) ?
C16 H16A . 0.9800 ?
C16 H16B . 0.9800 ?
C17 H17A . 0.9800 ?
C17 H17B . 0.9800 ?
C18 C19 . 1.507(5) ?
C18 H18A . 0.9800 ?
C18 H18B . 0.9800 ?
C19 C20 . 1.510(5) ?
C19 H19A . 0.9800 ?
C19 H19B . 0.9800 ?
C20 C21 . 1.510(5) ?
C20 H20A . 0.9800 ?
C20 H20B . 0.9800 ?
C21 H21A . 0.9800 ?
C21 H21B . 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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O Li N1 C1 . . . . 71.7(3) ?
N2 Li N1 C1 3_756 . . . -137.6(3) ?
N1 Li N1 C1 3_756 . . . -64.2(3) ?
C1 Li N1 C1 3_756 . . . -95.4(3) ?
Li Li N1 C1 3_756 . . . -64.2(3) ?
O Li N1 C2 . . . . -94.5(2) ?
N2 Li N1 C2 3_756 . . . 56.1(3) ?
N1 Li N1 C2 3_756 . . . 129.5(2) ?
C1 Li N1 C2 3_756 . . . 98.3(3) ?
Li Li N1 C2 3_756 . . . 129.5(2) ?
O Li N1 Li . . . 3_756 136.0(3) ?
N2 Li N1 Li 3_756 . . 3_756 -73.4(3) ?
N1 Li N1 Li 3_756 . . 3_756 0.0 ?
C1 Li N1 Li 3_756 . . 3_756 -31.19(16) ?
N2 Li O C18 3_756 . . . -45.7(3) ?
N1 Li O C18 . . . . 108.6(3) ?
N1 Li O C18 3_756 . . . -122.8(3) ?
C1 Li O C18 3_756 . . . -83.0(3) ?
Li Li O C18 3_756 . . . 170.0(4) ?
N2 Li O C21 3_756 . . . 168.5(2) ?
N1 Li O C21 . . . . -37.3(3) ?
N1 Li O C21 3_756 . . . 91.4(3) ?
C1 Li O C21 3_756 . . . 131.1(3) ?
Li Li O C21 3_756 . . . 24.1(5) ?
C8 N2 C1 N1 . . . . -166.2(2) ?
Li N2 C1 N1 3_756 . . . 16.4(2) ?
C8 N2 C1 N3 . . . . 13.7(3) ?
Li N2 C1 N3 3_756 . . . -163.7(2) ?
C8 N2 C1 Li . . . 3_756 177.4(3) ?
C2 N1 C1 N2 . . . . -149.7(2) ?
Li N1 C1 N2 . . . . 44.3(3) ?
Li N1 C1 N2 3_756 . . . -14.9(2) ?
C2 N1 C1 N3 . . . . 30.4(3) ?
Li N1 C1 N3 . . . . -135.6(2) ?
Li N1 C1 N3 3_756 . . . 165.1(2) ?
C2 N1 C1 Li . . . 3_756 -134.8(2) ?
Li N1 C1 Li . . . 3_756 59.3(3) ?
C14 N3 C1 N2 . . . . -136.5(3) ?
C17 N3 C1 N2 . . . . 61.1(3) ?
C14 N3 C1 N1 . . . . 43.4(4) ?
C17 N3 C1 N1 . . . . -118.9(3) ?
C14 N3 C1 Li . . . 3_756 153.1(7) ?
C17 N3 C1 Li . . . 3_756 -9.3(9) ?
C1 N1 C2 C7 . . . . 104.0(2) ?
Li N1 C2 C7 . . . . -88.3(2) ?
Li N1 C2 C7 3_756 . . . -1.8(3) ?
C1 N1 C2 C3 . . . . -133.2(2) ?
Li N1 C2 C3 . . . . 34.5(3) ?
Li N1 C2 C3 3_756 . . . 121.0(2) ?
N1 C2 C3 C4 . . . . 178.6(2) ?
C7 C2 C3 C4 . . . . -57.2(3) ?
C2 C3 C4 C5 . . . . 55.9(3) ?
C3 C4 C5 C6 . . . . -53.3(4) ?
C4 C5 C6 C7 . . . . 53.9(4) ?
C5 C6 C7 C2 . . . . -56.6(3) ?
N1 C2 C7 C6 . . . . -178.7(2) ?
C3 C2 C7 C6 . . . . 57.2(3) ?
C1 N2 C8 C9 . . . . -116.5(3) ?
Li N2 C8 C9 3_756 . . . 58.7(4) ?
C1 N2 C8 C13 . . . . 122.5(3) ?
Li N2 C8 C13 3_756 . . . -62.4(4) ?
N2 C8 C9 C10 . . . . -179.2(2) ?
C13 C8 C9 C10 . . . . -57.2(3) ?
C8 C9 C10 C11 . . . . 57.5(3) ?
C9 C10 C11 C12 . . . . -55.1(3) ?
C10 C11 C12 C13 . . . . 54.6(4) ?
C11 C12 C13 C8 . . . . -55.4(4) ?
N2 C8 C13 C12 . . . . 177.7(2) ?
C9 C8 C13 C12 . . . . 55.5(3) ?
C1 N3 C14 C15 . . . . -159.4(3) ?
C17 N3 C14 C15 . . . . 4.6(3) ?
N3 C14 C15 C16 . . . . 13.9(4) ?
C14 C15 C16 C17 . . . . -27.0(5) ?
C15 C16 C17 N3 . . . . 29.2(4) ?
C1 N3 C17 C16 . . . . 143.2(3) ?
C14 N3 C17 C16 . . . . -21.4(4) ?
C21 O C18 C19 . . . . -14.8(3) ?
Li O C18 C19 . . . . -162.9(2) ?
O C18 C19 C20 . . . . 32.7(3) ?
C18 C19 C20 C21 . . . . -37.6(3) ?
C18 O C21 C20 . . . . -9.5(3) ?
Li O C21 C20 . . . . 141.2(3) ?
C19 C20 C21 O . . . . 29.7(3) ?
