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#$Date: 2025-08-20 17:12:52 +0300 (Wed, 20 Aug 2025) $
#$Revision: 301832 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/10/66/4106677.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_4106677
loop_
_publ_author_name
'Ross Campbell'
'Daniel Cannon'
'Pablo García-Álvarez'
'Alan R. Kennedy'
'Robert E. Mulvey'
'Stuart D. Robertson'
'Jörg Saßmannshausen'
'Tell Tuttle'
_publ_section_title
;
 Main Group Multiple C-H/N-H Bond Activation of a Diamine and Isolation of
 A Molecular Dilithium Zincate Hydride: Experimental and DFT Evidence for
 Alkali Metal-Zinc Synergistic Effects
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13706
_journal_page_last               13717
_journal_paper_doi               10.1021/ja205547h
_journal_volume                  133
_journal_year                    2011
_chemical_formula_moiety         'C28 H68 Li4 N8'
_chemical_formula_sum            'C28 H68 Li4 N8'
_chemical_formula_weight         544.66
_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                 94.958(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.7144(14)
_cell_length_b                   9.2884(6)
_cell_length_c                   20.2438(14)
_cell_measurement_reflns_used    4378
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      29.4285
_cell_measurement_theta_min      3.0118
_cell_volume                     3693.1(4)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Xcalibur, Eos'
_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  0.0544
_diffrn_reflns_av_sigmaI/netI    0.0580
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            19595
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    0.057
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69706
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.980
_exptl_crystal_description       block
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.300
_refine_diff_density_min         -0.333
_refine_diff_density_rms         0.036
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.965
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     207
_refine_ls_number_reflns         4435
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.965
_refine_ls_R_factor_all          0.0907
_refine_ls_R_factor_gt           0.0523
_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)+(0.0847P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1418
_refine_ls_wR_factor_ref         0.1519
_reflns_number_gt                2585
_reflns_number_total             4435
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja205547h_si_002_4.cif
_cod_data_source_block           srrc1001
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4106677
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
Li1 Li 0.13617(12) 0.9369(3) 0.33959(11) 0.0327(5) Uani 1 1 d . . .
Li2 Li 0.01370(11) 0.8791(3) 0.30635(10) 0.0336(5) Uani 1 1 d . . .
N1 N 0.08288(5) 0.90640(12) 0.23904(5) 0.0282(3) Uani 1 1 d . . .
N2 N 0.08335(5) 0.76223(12) 0.35734(5) 0.0290(3) Uani 1 1 d . A .
C1 C 0.09726(7) 0.67787(16) 0.29930(6) 0.0351(3) Uani 1 1 d . A .
H1A H 0.0552 0.6277 0.2817 0.042 Uiso 1 1 calc R . .
H1B H 0.1321 0.6040 0.3123 0.042 Uiso 1 1 calc R . .
C2 C 0.12246(7) 0.77352(15) 0.24553(6) 0.0326(3) Uani 1 1 d . A .
H2A H 0.1711 0.7970 0.2567 0.039 Uiso 1 1 calc R . .
H2B H 0.1185 0.7213 0.2027 0.039 Uiso 1 1 calc R . .
C3 C 0.07303(7) 0.66911(16) 0.41288(7) 0.0374(4) Uani 1 1 d . . .
H3A H 0.1137 0.6050 0.4203 0.045 Uiso 1 1 calc R A .
C4 C 0.06867(8) 0.75956(19) 0.47500(7) 0.0459(4) Uani 1 1 d . A .
H4A H 0.1105 0.8162 0.4834 0.069 Uiso 1 1 calc R . .
H4B H 0.0633 0.6962 0.5129 0.069 Uiso 1 1 calc R . .
H4C H 0.0295 0.8245 0.4687 0.069 Uiso 1 1 calc R . .
C5 C 0.00968(9) 0.57315(19) 0.40232(8) 0.0542(5) Uani 1 1 d . A .
H5A H 0.0118 0.5170 0.3616 0.081 Uiso 1 1 calc R . .
H5B H -0.0312 0.6335 0.3986 0.081 Uiso 1 1 calc R . .
H5C H 0.0080 0.5076 0.4401 0.081 Uiso 1 1 calc R . .
C6 C 0.11198(7) 1.00887(16) 0.19471(6) 0.0356(4) Uani 1 1 d . . .
H6A H 0.1579 1.0374 0.2155 0.043 Uiso 1 1 calc R A .
C7 C 0.06848(9) 1.14196(19) 0.18902(9) 0.0601(5) Uani 1 1 d . A .
H7A H 0.0659 1.1842 0.2331 0.090 Uiso 1 1 calc R . .
H7B H 0.0226 1.1166 0.1701 0.090 Uiso 1 1 calc R . .
H7C H 0.0886 1.2119 0.1601 0.090 Uiso 1 1 calc R . .
C8 C 0.12127(10) 0.9508(2) 0.12550(7) 0.0625(5) Uani 1 1 d . A .
H8A H 0.1505 0.8653 0.1291 0.094 Uiso 1 1 calc R . .
H8B H 0.1425 1.0248 0.0996 0.094 Uiso 1 1 calc R . .
H8C H 0.0768 0.9251 0.1033 0.094 Uiso 1 1 calc R . .
N3 N 0.24744(6) 0.92872(14) 0.36460(6) 0.0404(3) Uani 1 1 d . A .
C12 C 0.25516(9) 0.7902(2) 0.39923(8) 0.0571(5) Uani 1 1 d . . .
H12A H 0.3023 0.7794 0.4182 0.086 Uiso 1 1 calc R A .
H12B H 0.2438 0.7118 0.3678 0.086 Uiso 1 1 calc R . .
H12C H 0.2245 0.7869 0.4348 0.086 Uiso 1 1 calc R . .
C13 C 0.29454(8) 0.9336(2) 0.31254(9) 0.0550(5) Uani 1 1 d . . .
H13A H 0.3415 0.9345 0.3328 0.082 Uiso 1 1 calc R A .
H13B H 0.2861 1.0209 0.2859 0.082 Uiso 1 1 calc R . .
H13C H 0.2876 0.8487 0.2840 0.082 Uiso 1 1 calc R . .
N4 N 0.14327(11) 1.1311(3) 0.40191(13) 0.0393(6) Uani 0.760(4) 1 d P A 1
C11 C 0.20365(12) 1.0908(3) 0.44652(11) 0.0613(9) Uani 0.760(4) 1 d P A 1
H11A H 0.1928 1.0058 0.4732 0.074 Uiso 0.760(4) 1 calc PR A 1
H11B H 0.2160 1.1712 0.4773 0.074 Uiso 0.760(4) 1 calc PR A 1
C10 C 0.26283(14) 1.0565(4) 0.40699(15) 0.0573(9) Uiso 0.760(4) 1 d P A 1
H10A H 0.2724 1.1400 0.3789 0.069 Uiso 0.760(4) 1 calc PR A 1
H10B H 0.3039 1.0376 0.4375 0.069 Uiso 0.760(4) 1 calc PR A 1
C14 C 0.08752(17) 1.1629(3) 0.44378(12) 0.0496(7) Uani 0.760(4) 1 d P A 1
H14A H 0.1004 1.2445 0.4729 0.074 Uiso 0.760(4) 1 calc PR A 1
H14B H 0.0789 1.0783 0.4708 0.074 Uiso 0.760(4) 1 calc PR A 1
H14C H 0.0462 1.1869 0.4155 0.074 Uiso 0.760(4) 1 calc PR A 1
C15 C 0.15558(17) 1.2591(3) 0.36296(14) 0.0651(9) Uani 0.760(4) 1 d P A 1
H15A H 0.1734 1.3364 0.3926 0.098 Uiso 0.760(4) 1 calc PR A 1
H15B H 0.1128 1.2904 0.3390 0.098 Uiso 0.760(4) 1 calc PR A 1
H15C H 0.1888 1.2367 0.3312 0.098 Uiso 0.760(4) 1 calc PR A 1
N4A N 0.1453(4) 1.1576(10) 0.3815(4) 0.034(2) Uiso 0.240(4) 1 d PD A 2
C11A C 0.2202(3) 1.1759(8) 0.3926(4) 0.050(2) Uiso 0.240(4) 1 d PD A 2
H11C H 0.2307 1.2552 0.4245 0.060 Uiso 0.240(4) 1 calc PR A 2
H11D H 0.2387 1.2022 0.3502 0.060 Uiso 0.240(4) 1 calc PR A 2
C10A C 0.2581(3) 1.0225(7) 0.4224(3) 0.0205(15) Uiso 0.240(4) 1 d P A 2
H10C H 0.3072 1.0374 0.4355 0.025 Uiso 0.240(4) 1 calc PR A 2
H10D H 0.2357 0.9842 0.4606 0.025 Uiso 0.240(4) 1 calc PR A 2
C15A C 0.1170(4) 1.2754(8) 0.3410(4) 0.0387(18) Uiso 0.240(4) 1 d PD A 2
H15D H 0.1299 1.3671 0.3625 0.058 Uiso 0.240(4) 1 calc PR A 2
H15E H 0.0672 1.2673 0.3361 0.058 Uiso 0.240(4) 1 calc PR A 2
H15F H 0.1346 1.2715 0.2972 0.058 Uiso 0.240(4) 1 calc PR A 2
C14A C 0.1163(5) 1.1631(12) 0.4447(5) 0.044(3) Uiso 0.240(4) 1 d PD A 2
H14D H 0.1371 1.0882 0.4739 0.065 Uiso 0.240(4) 1 calc PR A 2
H14E H 0.0671 1.1472 0.4379 0.065 Uiso 0.240(4) 1 calc PR A 2
H14F H 0.1252 1.2578 0.4650 0.065 Uiso 0.240(4) 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'
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
N2 Li1 N4 125.26(13) . .
N2 Li1 N3 117.27(11) . .
N4 Li1 N3 83.34(10) . .
N2 Li1 N4A 135.6(2) . .
N4 Li1 N4A 12.61(19) . .
N3 Li1 N4A 84.1(2) . .
N2 Li1 N1 81.23(9) . .
N4 Li1 N1 129.08(13) . .
N3 Li1 N1 125.85(11) . .
N4A Li1 N1 118.9(2) . .
N2 Li1 C2 66.78(8) . .
N4 Li1 C2 163.44(14) . .
N3 Li1 C2 101.48(10) . .
N4A Li1 C2 151.1(2) . .
N1 Li1 C2 36.19(5) . .
N2 Li1 Li2 50.45(8) . .
N4 Li1 Li2 109.98(12) . .
N3 Li1 Li2 165.43(13) . .
N4A Li1 Li2 110.2(2) . .
N1 Li1 Li2 50.22(7) . .
C2 Li1 Li2 67.48(8) . .
N2 Li1 C1 33.16(6) . .
N4 Li1 C1 158.40(13) . .
N3 Li1 C1 107.24(10) . .
N4A Li1 C1 166.9(2) . .
N1 Li1 C1 59.92(7) . .
C2 Li1 C1 34.67(5) . .
Li2 Li1 C1 58.22(8) . .
N2 Li2 N1 86.69(10) . .
N2 Li2 N1 151.39(14) . 2
N1 Li2 N1 109.58(10) . 2
N2 Li2 Li2 127.83(13) . 2
N1 Li2 Li2 56.39(10) . 2
N1 Li2 Li2 55.08(9) 2 2
N2 Li2 C1 35.58(6) . .
N1 Li2 C1 64.57(8) . .
N1 Li2 C1 130.90(11) 2 .
Li2 Li2 C1 92.45(9) 2 .
N2 Li2 Li1 50.68(8) . .
N1 Li2 Li1 57.67(8) . .
N1 Li2 Li1 157.81(13) 2 .
Li2 Li2 Li1 113.87(15) 2 .
C1 Li2 Li1 63.40(8) . .
N2 Li2 C2 60.15(7) . .
N1 Li2 C2 31.27(5) . .
N1 Li2 C2 124.93(10) 2 .
Li2 Li2 C2 71.37(10) 2 .
C1 Li2 C2 33.30(5) . .
Li1 Li2 C2 54.94(7) . .
N2 Li2 C6 146.18(11) . 2
N1 Li2 C6 126.70(10) . 2
N1 Li2 C6 31.25(5) 2 2
Li2 Li2 C6 81.84(11) 2 2
C1 Li2 C6 157.27(11) . 2
Li1 Li2 C6 138.86(12) . 2
C2 Li2 C6 152.91(9) . 2
C6 N1 C2 111.80(10) . .
C6 N1 Li2 144.96(11) . .
C2 N1 Li2 102.66(10) . .
C6 N1 Li2 101.75(10) . 2
C2 N1 Li2 113.75(11) . 2
Li2 N1 Li2 68.53(10) . 2
C6 N1 Li1 107.44(10) . .
C2 N1 Li1 79.57(9) . .
Li2 N1 Li1 72.11(9) . .
Li2 N1 Li1 140.30(10) 2 .
C3 N2 C1 110.72(11) . .
C3 N2 Li2 126.72(11) . .
C1 N2 Li2 92.57(10) . .
C3 N2 Li1 138.02(11) . .
C1 N2 Li1 98.96(10) . .
Li2 N2 Li1 78.87(10) . .
N2 C1 C2 111.01(12) . .
N2 C1 Li2 51.85(8) . .
C2 C1 Li2 82.06(9) . .
N2 C1 Li1 47.88(8) . .
C2 C1 Li1 65.39(9) . .
Li2 C1 Li1 58.38(8) . .
N2 C1 H1A 109.4 . .
C2 C1 H1A 109.4 . .
Li2 C1 H1A 80.6 . .
Li1 C1 H1A 138.9 . .
N2 C1 H1B 109.4 . .
C2 C1 H1B 109.4 . .
Li2 C1 H1B 161.2 . .
Li1 C1 H1B 112.0 . .
H1A C1 H1B 108.0 . .
N1 C2 C1 110.68(11) . .
N1 C2 Li1 64.24(8) . .
C1 C2 Li1 79.94(9) . .
N1 C2 Li2 46.06(7) . .
C1 C2 Li2 64.64(9) . .
Li1 C2 Li2 57.59(8) . .
N1 C2 H2A 109.5 . .
C1 C2 H2A 109.5 . .
Li1 C2 H2A 69.1 . .
Li2 C2 H2A 126.7 . .
N1 C2 H2B 109.5 . .
C1 C2 H2B 109.5 . .
Li1 C2 H2B 170.4 . .
Li2 C2 H2B 124.2 . .
H2A C2 H2B 108.1 . .
N2 C3 C4 109.51(12) . .
N2 C3 C5 113.99(11) . .
C4 C3 C5 109.43(12) . .
N2 C3 H3A 107.9 . .
C4 C3 H3A 107.9 . .
C5 C3 H3A 107.9 . .
C3 C4 H4A 109.5 . .
C3 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C3 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
C3 C5 H5A 109.5 . .
C3 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C3 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
N1 C6 C7 109.36(12) . .
N1 C6 C8 114.75(13) . .
C7 C6 C8 109.45(13) . .
N1 C6 Li2 47.00(7) . 2
C7 C6 Li2 81.51(10) . 2
C8 C6 Li2 91.00(10) . 2
N1 C6 H6A 107.7 . .
C7 C6 H6A 107.7 . .
C8 C6 H6A 107.7 . .
Li2 C6 H6A 154.2 2 .
C6 C7 H7A 109.5 . .
C6 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C6 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C6 C8 H8A 109.5 . .
C6 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C6 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C10A N3 C13 120.1(3) . .
C10A N3 C12 98.0(3) . .
C13 N3 C12 108.98(13) . .
C13 N3 C10 106.33(16) . .
C12 N3 C10 114.74(16) . .
C10A N3 Li1 103.6(2) . .
C13 N3 Li1 120.85(11) . .
C12 N3 Li1 101.52(11) . .
C10 N3 Li1 104.77(14) . .
N3 C12 H12A 109.5 . .
N3 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
N3 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
N3 C13 H13A 109.5 . .
N3 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
N3 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C15 N4 C14 108.4(2) . .
C15 N4 C11 112.0(2) . .
C14 N4 C11 107.5(2) . .
C15 N4 Li1 111.35(18) . .
C14 N4 Li1 118.69(18) . .
C11 N4 Li1 98.65(16) . .
N4 C11 C10 110.4(2) . .
N4 C11 H11A 109.6 . .
C10 C11 H11A 109.6 . .
N4 C11 H11B 109.6 . .
C10 C11 H11B 109.6 . .
H11A C11 H11B 108.1 . .
N3 C10 C11 110.4(2) . .
N3 C10 H10A 109.6 . .
C11 C10 H10A 109.6 . .
N3 C10 H10B 109.6 . .
C11 C10 H10B 109.6 . .
H10A C10 H10B 108.1 . .
C14A N4A C15A 108.1(7) . .
C14A N4A C11A 109.0(7) . .
C15A N4A C11A 109.2(7) . .
C14A N4A Li1 110.2(7) . .
C15A N4A Li1 117.8(5) . .
C11A N4A Li1 102.1(5) . .
N4A C11A C10A 111.1(6) . .
N4A C11A H11C 109.4 . .
C10A C11A H11C 109.4 . .
N4A C11A H11D 109.4 . .
C10A C11A H11D 109.4 . .
H11C C11A H11D 108.0 . .
N3 C10A C11A 100.8(4) . .
N3 C10A H10C 111.6 . .
C11A C10A H10C 111.6 . .
N3 C10A H10D 111.6 . .
C11A C10A H10D 111.6 . .
H10C C10A H10D 109.4 . .
N4A C15A H15D 109.5 . .
N4A C15A H15E 109.5 . .
H15D C15A H15E 109.5 . .
N4A C15A H15F 109.5 . .
H15D C15A H15F 109.5 . .
H15E C15A H15F 109.5 . .
N4A C14A H14D 109.5 . .
N4A C14A H14E 109.5 . .
H14D C14A H14E 109.5 . .
N4A C14A H14F 109.5 . .
H14D C14A H14F 109.5 . .
H14E C14A H14F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Li1 N2 1.977(3) .
Li1 N4 2.199(3) .
Li1 N3 2.209(3) .
Li1 N4A 2.220(10) .
Li1 N1 2.227(2) .
Li1 C2 2.432(3) .
Li1 Li2 2.508(3) .
Li1 C1 2.633(3) .
Li2 N2 1.971(2) .
Li2 N1 2.025(2) .
Li2 N1 2.057(2) 2
Li2 Li2 2.299(4) 2
Li2 C1 2.504(3) .
Li2 C2 2.744(3) .
Li2 C6 2.754(3) 2
N1 C6 1.4592(17) .
N1 C2 1.4600(17) .
N1 Li2 2.057(2) 2
N2 C3 1.4468(17) .
N2 C1 1.4580(17) .
C1 C2 1.5212(19) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 C4 1.521(2) .
C3 C5 1.534(2) .
C3 H3A 1.0000 .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C6 C7 1.503(2) .
C6 C8 1.527(2) .
C6 Li2 2.754(3) 2
C6 H6A 1.0000 .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
N3 C10A 1.460(6) .
N3 C13 1.4644(18) .
N3 C12 1.467(2) .
N3 C10 1.480(3) .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
N4 C15 1.458(4) .
N4 C14 1.474(3) .
N4 C11 1.479(3) .
C11 C10 1.505(4) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
N4A C14A 1.446(10) .
N4A C15A 1.450(10) .
N4A C11A 1.484(10) .
C11A C10A 1.695(10) .
C11A H11C 0.9900 .
C11A H11D 0.9900 .
C10A H10C 0.9900 .
C10A H10D 0.9900 .
C15A H15D 0.9800 .
C15A H15E 0.9800 .
C15A H15F 0.9800 .
C14A H14D 0.9800 .
C14A H14E 0.9800 .
C14A H14F 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
_geom_torsion_site_symmetry_4
N4 Li1 Li2 N2 -119.76(14) . .
N3 Li1 Li2 N2 35.4(5) . .
N4A Li1 Li2 N2 -133.2(2) . .
N1 Li1 Li2 N2 115.48(11) . .
C2 Li1 Li2 N2 77.81(9) . .
C1 Li1 Li2 N2 40.04(6) . .
N2 Li1 Li2 N1 -115.48(11) . .
N4 Li1 Li2 N1 124.76(14) . .
N3 Li1 Li2 N1 -80.0(5) . .
N4A Li1 Li2 N1 111.3(2) . .
C2 Li1 Li2 N1 -37.67(6) . .
C1 Li1 Li2 N1 -75.44(8) . .
N2 Li1 Li2 N1 -175.4(3) . 2
N4 Li1 Li2 N1 64.9(4) . 2
N3 Li1 Li2 N1 -139.9(4) . 2
N4A Li1 Li2 N1 51.4(4) . 2
N1 Li1 Li2 N1 -59.9(3) . 2
C2 Li1 Li2 N1 -97.6(3) . 2
C1 Li1 Li2 N1 -135.3(3) . 2
N2 Li1 Li2 Li2 -120.29(9) . 2
N4 Li1 Li2 Li2 119.94(12) . 2
N3 Li1 Li2 Li2 -84.9(5) . 2
N4A Li1 Li2 Li2 106.5(2) . 2
N1 Li1 Li2 Li2 -4.82(8) . 2
C2 Li1 Li2 Li2 -42.49(8) . 2
C1 Li1 Li2 Li2 -80.26(7) . 2
N2 Li1 Li2 C1 -40.04(6) . .
N4 Li1 Li2 C1 -159.80(14) . .
N3 Li1 Li2 C1 -4.6(5) . .
N4A Li1 Li2 C1 -173.2(2) . .
N1 Li1 Li2 C1 75.44(8) . .
C2 Li1 Li2 C1 37.77(6) . .
N2 Li1 Li2 C2 -77.81(9) . .
N4 Li1 Li2 C2 162.43(14) . .
N3 Li1 Li2 C2 -42.4(5) . .
N4A Li1 Li2 C2 149.0(2) . .
N1 Li1 Li2 C2 37.67(6) . .
C1 Li1 Li2 C2 -37.77(6) . .
N2 Li1 Li2 C6 134.00(17) . 2
N4 Li1 Li2 C6 14.2(2) . 2
N3 Li1 Li2 C6 169.4(4) . 2
N4A Li1 Li2 C6 0.8(3) . 2
N1 Li1 Li2 C6 -110.52(16) . 2
C2 Li1 Li2 C6 -148.19(15) . 2
C1 Li1 Li2 C6 174.04(16) . 2
N2 Li2 N1 C6 -139.46(16) . .
N1 Li2 N1 C6 64.6(2) 2 .
Li2 Li2 N1 C6 79.64(16) 2 .
C1 Li2 N1 C6 -168.46(17) . .
Li1 Li2 N1 C6 -95.07(18) . .
C2 Li2 N1 C6 -169.5(2) . .
C6 Li2 N1 C6 34.7(2) 2 .
N2 Li2 N1 C2 30.09(11) . .
N1 Li2 N1 C2 -125.81(11) 2 .
Li2 Li2 N1 C2 -110.81(10) 2 .
C1 Li2 N1 C2 1.09(9) . .
Li1 Li2 N1 C2 74.48(10) . .
C6 Li2 N1 C2 -155.74(12) 2 .
N2 Li2 N1 Li2 140.90(5) . 2
N1 Li2 N1 Li2 -15.00(15) 2 2
C1 Li2 N1 Li2 111.90(6) . 2
Li1 Li2 N1 Li2 -174.71(8) . 2
C2 Li2 N1 Li2 110.81(10) . 2
C6 Li2 N1 Li2 -44.93(16) 2 2
N2 Li2 N1 Li1 -44.39(9) . .
N1 Li2 N1 Li1 159.71(13) 2 .
Li2 Li2 N1 Li1 174.71(8) 2 .
C1 Li2 N1 Li1 -73.39(8) . .
C2 Li2 N1 Li1 -74.48(10) . .
C6 Li2 N1 Li1 129.78(15) 2 .
N2 Li1 N1 C6 -172.05(10) . .
N4 Li1 N1 C6 59.11(18) . .
N3 Li1 N1 C6 -54.63(16) . .
N4A Li1 N1 C6 50.1(3) . .
C2 Li1 N1 C6 -109.75(11) . .
Li2 Li1 N1 C6 143.17(12) . .
C1 Li1 N1 C6 -144.87(10) . .
N2 Li1 N1 C2 -62.30(9) . .
N4 Li1 N1 C2 168.85(17) . .
N3 Li1 N1 C2 55.12(14) . .
N4A Li1 N1 C2 159.9(3) . .
Li2 Li1 N1 C2 -107.08(10) . .
C1 Li1 N1 C2 -35.12(7) . .
N2 Li1 N1 Li2 44.78(9) . .
N4 Li1 N1 Li2 -84.07(17) . .
N3 Li1 N1 Li2 162.20(16) . .
N4A Li1 N1 Li2 -93.0(3) . .
C2 Li1 N1 Li2 107.08(10) . .
C1 Li1 N1 Li2 71.96(9) . .
N2 Li1 N1 Li2 52.50(18) . 2
N4 Li1 N1 Li2 -76.3(2) . 2
N3 Li1 N1 Li2 169.92(13) . 2
N4A Li1 N1 Li2 -85.3(3) . 2
C2 Li1 N1 Li2 114.80(17) . 2
Li2 Li1 N1 Li2 7.72(12) . 2
C1 Li1 N1 Li2 79.68(16) . 2
N1 Li2 N2 C3 -167.20(11) . .
N1 Li2 N2 C3 -40.7(3) 2 .
Li2 Li2 N2 C3 -125.52(17) 2 .
C1 Li2 N2 C3 -118.39(15) . .
Li1 Li2 N2 C3 142.98(14) . .
C2 Li2 N2 C3 -149.74(13) . .
C6 Li2 N2 C3 21.2(3) 2 .
N1 Li2 N2 C1 -48.81(10) . .
N1 Li2 N2 C1 77.7(3) 2 .
Li2 Li2 N2 C1 -7.12(17) 2 .
Li1 Li2 N2 C1 -98.63(10) . .
C2 Li2 N2 C1 -31.35(8) . .
C6 Li2 N2 C1 139.6(2) 2 .
N1 Li2 N2 Li1 49.82(9) . .
N1 Li2 N2 Li1 176.3(3) 2 .
Li2 Li2 N2 Li1 91.51(17) 2 .
C1 Li2 N2 Li1 98.63(10) . .
C2 Li2 N2 Li1 67.29(8) . .
C6 Li2 N2 Li1 -121.8(2) 2 .
N4 Li1 N2 C3 -46.2(2) . .
N3 Li1 N2 C3 55.6(2) . .
N4A Li1 N2 C3 -55.6(4) . .
N1 Li1 N2 C3 -178.41(14) . .
C2 Li1 N2 C3 146.91(15) . .
Li2 Li1 N2 C3 -133.82(17) . .
C1 Li1 N2 C3 135.30(19) . .
N4 Li1 N2 C1 178.52(14) . .
N3 Li1 N2 C1 -79.67(13) . .
N4A Li1 N2 C1 169.0(3) . .
N1 Li1 N2 C1 46.29(9) . .
C2 Li1 N2 C1 11.61(8) . .
Li2 Li1 N2 C1 90.88(10) . .
N4 Li1 N2 Li2 87.64(16) . .
N3 Li1 N2 Li2 -170.55(13) . .
N4A Li1 N2 Li2 78.2(3) . .
N1 Li1 N2 Li2 -44.59(8) . .
C2 Li1 N2 Li2 -79.27(8) . .
C1 Li1 N2 Li2 -90.88(10) . .
C3 N2 C1 C2 -168.26(11) . .
Li2 N2 C1 C2 60.67(13) . .
Li1 N2 C1 C2 -18.46(13) . .
C3 N2 C1 Li2 131.07(13) . .
Li1 N2 C1 Li2 -79.13(11) . .
C3 N2 C1 Li1 -149.80(13) . .
Li2 N2 C1 Li1 79.13(11) . .
N1 Li2 C1 N2 123.71(12) . .
N1 Li2 C1 N2 -141.76(18) 2 .
Li2 Li2 C1 N2 174.37(14) 2 .
Li1 Li2 C1 N2 58.81(9) . .
C2 Li2 C1 N2 124.74(12) . .
C6 Li2 C1 N2 -111.0(3) 2 .
N2 Li2 C1 C2 -124.74(12) . .
N1 Li2 C1 C2 -1.03(8) . .
N1 Li2 C1 C2 93.50(15) 2 .
Li2 Li2 C1 C2 49.63(11) 2 .
Li1 Li2 C1 C2 -65.93(9) . .
C6 Li2 C1 C2 124.3(2) 2 .
N2 Li2 C1 Li1 -58.81(9) . .
N1 Li2 C1 Li1 64.90(8) . .
N1 Li2 C1 Li1 159.43(17) 2 .
Li2 Li2 C1 Li1 115.56(12) 2 .
C2 Li2 C1 Li1 65.93(9) . .
C6 Li2 C1 Li1 -169.8(3) 2 .
N4 Li1 C1 N2 -3.3(3) . .
N3 Li1 C1 N2 113.71(12) . .
N4A Li1 C1 N2 -35.9(10) . .
N1 Li1 C1 N2 -124.36(11) . .
C2 Li1 C1 N2 -161.03(14) . .
Li2 Li1 C1 N2 -65.08(10) . .
N2 Li1 C1 C2 161.03(14) . .
N4 Li1 C1 C2 157.7(3) . .
N3 Li1 C1 C2 -85.27(11) . .
N4A Li1 C1 C2 125.1(10) . .
N1 Li1 C1 C2 36.67(8) . .
Li2 Li1 C1 C2 95.94(10) . .
N2 Li1 C1 Li2 65.08(10) . .
N4 Li1 C1 Li2 61.8(3) . .
N3 Li1 C1 Li2 178.79(12) . .
N4A Li1 C1 Li2 29.2(10) . .
N1 Li1 C1 Li2 -59.27(8) . .
C2 Li1 C1 Li2 -95.94(10) . .
C6 N1 C2 C1 171.83(11) . .
Li2 N1 C2 C1 -1.74(14) . .
Li2 N1 C2 C1 -73.61(13) 2 .
Li1 N1 C2 C1 67.07(11) . .
C6 N1 C2 Li1 104.75(11) . .
Li2 N1 C2 Li1 -68.81(10) . .
Li2 N1 C2 Li1 -140.69(11) 2 .
C6 N1 C2 Li2 173.56(13) . .
Li2 N1 C2 Li2 -71.88(12) 2 .
Li1 N1 C2 Li2 68.81(10) . .
N2 C1 C2 N1 -42.42(15) . .
Li2 C1 C2 N1 1.38(11) . .
Li1 C1 C2 N1 -57.40(10) . .
N2 C1 C2 Li1 14.97(11) . .
Li2 C1 C2 Li1 58.78(8) . .
N2 C1 C2 Li2 -43.81(10) . .
Li1 C1 C2 Li2 -58.78(8) . .
N2 Li1 C2 N1 107.78(10) . .
N4 Li1 C2 N1 -31.8(4) . .
N3 Li1 C2 N1 -137.28(11) . .
N4A Li1 C2 N1 -38.5(5) . .
Li2 Li1 C2 N1 52.69(9) . .
C1 Li1 C2 N1 118.94(11) . .
N2 Li1 C2 C1 -11.16(8) . .
N4 Li1 C2 C1 -150.7(5) . .
N3 Li1 C2 C1 103.78(11) . .
N4A Li1 C2 C1 -157.5(5) . .
N1 Li1 C2 C1 -118.94(11) . .
Li2 Li1 C2 C1 -66.26(9) . .
N2 Li1 C2 Li2 55.10(8) . .
N4 Li1 C2 Li2 -84.4(5) . .
N3 Li1 C2 Li2 170.04(12) . .
N4A Li1 C2 Li2 -91.2(5) . .
N1 Li1 C2 Li2 -52.69(9) . .
C1 Li1 C2 Li2 66.26(9) . .
N2 Li2 C2 N1 -144.75(13) . .
N1 Li2 C2 N1 68.75(13) 2 .
Li2 Li2 C2 N1 55.24(9) 2 .
C1 Li2 C2 N1 -178.20(14) . .
Li1 Li2 C2 N1 -84.08(11) . .
C6 Li2 C2 N1 46.3(2) 2 .
N2 Li2 C2 C1 33.45(8) . .
N1 Li2 C2 C1 178.20(14) . .
N1 Li2 C2 C1 -113.05(15) 2 .
Li2 Li2 C2 C1 -126.55(9) 2 .
Li1 Li2 C2 C1 94.13(10) . .
C6 Li2 C2 C1 -135.5(2) 2 .
N2 Li2 C2 Li1 -60.68(9) . .
N1 Li2 C2 Li1 84.08(11) . .
N1 Li2 C2 Li1 152.83(16) 2 .
Li2 Li2 C2 Li1 139.32(8) 2 .
C1 Li2 C2 Li1 -94.13(10) . .
C6 Li2 C2 Li1 130.4(3) 2 .
C1 N2 C3 C4 172.02(11) . .
Li2 N2 C3 C4 -77.97(16) . .
Li1 N2 C3 C4 40.0(2) . .
C1 N2 C3 C5 -65.03(16) . .
Li2 N2 C3 C5 44.98(19) . .
Li1 N2 C3 C5 162.95(15) . .
C2 N1 C6 C7 178.97(12) . .
Li2 N1 C6 C7 -12.0(2) . .
Li2 N1 C6 C7 57.21(14) 2 .
Li1 N1 C6 C7 -95.55(13) . .
C2 N1 C6 C8 55.56(16) . .
Li2 N1 C6 C8 -135.43(18) . .
Li2 N1 C6 C8 -66.19(15) 2 .
Li1 N1 C6 C8 141.05(13) . .
C2 N1 C6 Li2 121.76(13) . 2
Li2 N1 C6 Li2 -69.23(17) . 2
Li1 N1 C6 Li2 -152.76(12) . 2
N2 Li1 N3 C10A -108.8(3) . .
N4 Li1 N3 C10A 17.6(3) . .
N4A Li1 N3 C10A 30.3(4) . .
N1 Li1 N3 C10A 151.9(3) . .
C2 Li1 N3 C10A -178.4(3) . .
Li2 Li1 N3 C10A -139.0(5) . .
C1 Li1 N3 C10A -143.1(3) . .
N2 Li1 N3 C13 113.00(15) . .
N4 Li1 N3 C13 -120.58(15) . .
N4A Li1 N3 C13 -107.9(2) . .
N1 Li1 N3 C13 13.7(2) . .
C2 Li1 N3 C13 43.36(16) . .
Li2 Li1 N3 C13 82.8(5) . .
C1 Li1 N3 C13 78.71(15) . .
N2 Li1 N3 C12 -7.56(15) . .
N4 Li1 N3 C12 118.87(13) . .
N4A Li1 N3 C12 131.5(2) . .
N1 Li1 N3 C12 -106.81(15) . .
C2 Li1 N3 C12 -77.19(12) . .
Li2 Li1 N3 C12 -37.8(5) . .
C1 Li1 N3 C12 -41.85(12) . .
N2 Li1 N3 C10 -127.26(17) . .
N4 Li1 N3 C10 -0.84(19) . .
N4A Li1 N3 C10 11.8(3) . .
N1 Li1 N3 C10 133.49(18) . .
C2 Li1 N3 C10 163.11(16) . .
Li2 Li1 N3 C10 -157.5(5) . .
C1 Li1 N3 C10 -161.55(15) . .
N2 Li1 N4 C15 -152.0(2) . .
N3 Li1 N4 C15 89.12(19) . .
N4A Li1 N4 C15 -3.8(11) . .
N1 Li1 N4 C15 -42.5(3) . .
C2 Li1 N4 C15 -18.9(5) . .
Li2 Li1 N4 C15 -97.0(2) . .
C1 Li1 N4 C15 -149.8(3) . .
N2 Li1 N4 C14 -25.2(3) . .
N3 Li1 N4 C14 -144.1(2) . .
N4A Li1 N4 C14 123.0(12) . .
N1 Li1 N4 C14 84.3(3) . .
C2 Li1 N4 C14 107.9(5) . .
Li2 Li1 N4 C14 29.8(3) . .
C1 Li1 N4 C14 -23.0(5) . .
N2 Li1 N4 C11 90.2(2) . .
N3 Li1 N4 C11 -28.62(17) . .
N4A Li1 N4 C11 -121.6(12) . .
N1 Li1 N4 C11 -160.29(18) . .
C2 Li1 N4 C11 -136.7(4) . .
Li2 Li1 N4 C11 145.28(17) . .
C1 Li1 N4 C11 92.4(3) . .
C15 N4 C11 C10 -61.2(3) . .
C14 N4 C11 C10 179.9(2) . .
Li1 N4 C11 C10 56.0(2) . .
C10A N3 C10 C11 -57.2(9) . .
C13 N3 C10 C11 160.4(2) . .
C12 N3 C10 C11 -79.1(3) . .
Li1 N3 C10 C11 31.3(3) . .
N4 C11 C10 N3 -63.9(3) . .
N2 Li1 N4A C14A 15.3(8) . .
N4 Li1 N4A C14A -22.7(9) . .
N3 Li1 N4A C14A -108.3(6) . .
N1 Li1 N4A C14A 123.6(6) . .
C2 Li1 N4A C14A 148.5(5) . .
Li2 Li1 N4A C14A 68.8(6) . .
C1 Li1 N4A C14A 42.6(14) . .
N2 Li1 N4A C15A -109.3(6) . .
N4 Li1 N4A C15A -147.3(16) . .
N3 Li1 N4A C15A 127.0(6) . .
N1 Li1 N4A C15A -1.0(7) . .
C2 Li1 N4A C15A 23.8(10) . .
Li2 Li1 N4A C15A -55.8(7) . .
C1 Li1 N4A C15A -82.1(12) . .
N2 Li1 N4A C11A 131.0(4) . .
N4 Li1 N4A C11A 93.1(12) . .
N3 Li1 N4A C11A 7.4(4) . .
N1 Li1 N4A C11A -120.6(4) . .
C2 Li1 N4A C11A -95.8(6) . .
Li2 Li1 N4A C11A -175.5(4) . .
C1 Li1 N4A C11A 158.3(8) . .
C14A N4A C11A C10A 76.4(9) . .
C15A N4A C11A C10A -165.7(6) . .
Li1 N4A C11A C10A -40.2(6) . .
C13 N3 C10A C11A 84.0(4) . .
C12 N3 C10A C11A -158.6(4) . .
C10 N3 C10A C11A 41.4(8) . .
Li1 N3 C10A C11A -54.6(4) . .
N4A C11A C10A N3 68.9(7) . .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139116577
