#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:00:33 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179772 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/68/7006878.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_7006878
loop_
_publ_author_name
'MacDougall, Dugald J.'
'Noll, Bruce C.'
'Kennedy, Alan R.'
'Henderson, Kenneth W.'
_publ_section_title
;
 4-Methoxy- and 4-cyano-substituted lithium aryloxides: electronic
 effects of substituents on aggregation.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1875
_journal_page_last               1884
_journal_paper_doi               10.1039/b515011f
_journal_year                    2006
_chemical_formula_moiety         'C34 H28 Li2 N6 O2, C5 H5 N'
_chemical_formula_sum            'C39 H33 Li2 N7 O2'
_chemical_formula_weight         645.60
_chemical_name_common            'lithium 4-cyanophenoxide pyridine'
_chemical_name_systematic
;
?
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 122.969(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.4622(9)
_cell_length_b                   9.1840(5)
_cell_length_c                   17.4818(9)
_cell_measurement_reflns_used    3252
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      1.00
_cell_volume                     3564.4(3)
_computing_data_collection       'Denzo & Collect'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0574
_diffrn_reflns_av_sigmaI/netI    0.0781
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            6016
_diffrn_reflns_theta_full        24.95
_diffrn_reflns_theta_max         24.95
_diffrn_reflns_theta_min         1.39
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'clear colorless'
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1352
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.519
_refine_diff_density_min         -0.354
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     437
_refine_ls_number_reflns         3323
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.1142
_refine_ls_R_factor_gt           0.0638
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0508P)²+5.5440P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1268
_refine_ls_wR_factor_ref         0.1474
_reflns_number_gt                2221
_reflns_number_total             3323
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            b515011f.txt
_cod_data_source_block           hend23
_cod_original_sg_symbol_H-M      C2
_cod_database_code               7006878
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -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
Li1 Li 0.2172(4) 0.9940(11) 0.2752(6) 0.036(2) Uani 1 1 d . . .
Li2 Li 0.2684(4) 0.8900(12) 0.1918(6) 0.034(2) Uani 1 1 d . . .
O1 O 0.19918(15) 1.0043(4) 0.1546(2) 0.0348(10) Uani 1 1 d . . .
O2 O 0.28603(16) 0.8780(4) 0.3144(2) 0.0343(10) Uani 1 1 d . . .
N1 N -0.0448(2) 1.3025(6) -0.2113(3) 0.0417(13) Uani 1 1 d . . .
N2 N 0.5298(2) 0.6051(7) 0.6922(3) 0.0466(15) Uani 1 1 d . . .
N3 N 0.2340(2) 1.2007(6) 0.3326(3) 0.0364(12) Uani 1 1 d . . .
N4 N 0.1588(2) 0.8829(6) 0.3005(3) 0.0357(13) Uani 1 1 d . . .
N5 N 0.2402(2) 0.6970(6) 0.1193(3) 0.0384(13) Uani 1 1 d . . .
N6 N 0.3378(2) 0.9971(6) 0.1925(3) 0.0378(13) Uani 1 1 d . . .
N7 N 0.0000 0.5611(9) 0.0000 0.051(2) Uani 1 2 d S . .
C1 C 0.1519(2) 1.0608(6) 0.0828(3) 0.0279(14) Uani 1 1 d . . .
C2 C 0.1171(2) 1.1688(6) 0.0908(3) 0.0293(14) Uani 1 1 d . . .
H2 H 0.1282 1.1987 0.1500 0.035 Uiso 1 1 calc R . .
C3 C 0.0683(2) 1.2321(7) 0.0169(4) 0.0329(14) Uani 1 1 d . . .
H3 H 0.0467 1.3065 0.0251 0.040 Uiso 1 1 calc R . .
C4 C 0.0499(2) 1.1867(6) -0.0719(4) 0.0296(14) Uani 1 1 d . . .
C5 C 0.0824(2) 1.0778(7) -0.0824(4) 0.0348(15) Uani 1 1 d . . .
H5 H 0.0700 1.0453 -0.1417 0.042 Uiso 1 1 calc R . .
C6 C 0.1322(2) 1.0172(7) -0.0075(4) 0.0344(15) Uani 1 1 d . . .
H6 H 0.1541 0.9443 -0.0161 0.041 Uiso 1 1 calc R . .
C7 C -0.0031(3) 1.2505(7) -0.1505(4) 0.0359(15) Uani 1 1 d . . .
C8 C 0.3333(2) 0.8254(6) 0.3879(3) 0.0270(14) Uani 1 1 d . . .
C9 C 0.3723(2) 0.7272(7) 0.3843(4) 0.0327(14) Uani 1 1 d . . .
H9 H 0.3647 0.6996 0.3266 0.039 Uiso 1 1 calc R . .
C10 C 0.4218(2) 0.6688(7) 0.4626(3) 0.0326(15) Uani 1 1 d . . .
H10 H 0.4472 0.6015 0.4578 0.039 Uiso 1 1 calc R . .
C11 C 0.4343(2) 0.7086(7) 0.5479(3) 0.0339(14) Uani 1 1 d . . .
C12 C 0.3963(2) 0.8046(7) 0.5547(4) 0.0353(15) Uani 1 1 d . . .
H12 H 0.4043 0.8310 0.6128 0.042 Uiso 1 1 calc R . .
C13 C 0.3465(2) 0.8619(6) 0.4760(3) 0.0306(14) Uani 1 1 d . . .
H13 H 0.3207 0.9271 0.4813 0.037 Uiso 1 1 calc R . .
C14 C 0.4876(3) 0.6512(7) 0.6290(4) 0.0365(15) Uani 1 1 d . . .
C15 C 0.2422(3) 1.2390(7) 0.4111(4) 0.0384(15) Uani 1 1 d . . .
H15 H 0.2294 1.1726 0.4389 0.046 Uiso 1 1 calc R . .
C16 C 0.2678(3) 1.3671(7) 0.4559(4) 0.0406(16) Uani 1 1 d . . .
H16 H 0.2725 1.3887 0.5126 0.049 Uiso 1 1 calc R . .
C17 C 0.2864(3) 1.4629(7) 0.4160(4) 0.0405(16) Uani 1 1 d . . .
H17 H 0.3064 1.5504 0.4464 0.049 Uiso 1 1 calc R . .
C18 C 0.2760(3) 1.4320(8) 0.3323(4) 0.0471(17) Uani 1 1 d . . .
H18 H 0.2867 1.4993 0.3021 0.057 Uiso 1 1 calc R . .
C19 C 0.2493(3) 1.2991(8) 0.2923(4) 0.0482(17) Uani 1 1 d . . .
H19 H 0.2417 1.2773 0.2338 0.058 Uiso 1 1 calc R . .
C20 C 0.1665(3) 0.7381(7) 0.3078(4) 0.0385(16) Uani 1 1 d . . .
H20 H 0.1947 0.6972 0.2963 0.046 Uiso 1 1 calc R . .
C21 C 0.1363(3) 0.6453(8) 0.3306(4) 0.0438(17) Uani 1 1 d . . .
H21 H 0.1435 0.5435 0.3342 0.053 Uiso 1 1 calc R . .
C22 C 0.0952(3) 0.7015(8) 0.3485(4) 0.0470(17) Uani 1 1 d . . .
H22 H 0.0742 0.6403 0.3660 0.056 Uiso 1 1 calc R . .
C23 C 0.0859(3) 0.8498(7) 0.3400(4) 0.0420(17) Uani 1 1 d . . .
H23 H 0.0576 0.8927 0.3506 0.050 Uiso 1 1 calc R . .
C24 C 0.1179(3) 0.9362(7) 0.3160(4) 0.0424(17) Uani 1 1 d . . .
H24 H 0.1107 1.0381 0.3101 0.051 Uiso 1 1 calc R . .
C25 C 0.2665(3) 0.6036(8) 0.0928(4) 0.0431(16) Uani 1 1 d . . .
H25 H 0.3056 0.6259 0.1065 0.052 Uiso 1 1 calc R . .
C26 C 0.2396(3) 0.4764(7) 0.0466(4) 0.0416(16) Uani 1 1 d . . .
H26 H 0.2598 0.4139 0.0284 0.050 Uiso 1 1 calc R . .
C27 C 0.1836(3) 0.4407(8) 0.0271(4) 0.0433(16) Uani 1 1 d . . .
H27 H 0.1649 0.3518 -0.0028 0.052 Uiso 1 1 calc R . .
C28 C 0.1550(3) 0.5359(7) 0.0518(4) 0.0480(18) Uani 1 1 d . . .
H28 H 0.1156 0.5155 0.0379 0.058 Uiso 1 1 calc R . .
C29 C 0.1842(3) 0.6613(7) 0.0968(4) 0.0433(16) Uani 1 1 d . . .
H29 H 0.1638 0.7270 0.1130 0.052 Uiso 1 1 calc R . .
C30 C 0.3301(3) 1.1412(8) 0.1780(4) 0.0477(18) Uani 1 1 d . . .
H30 H 0.2922 1.1812 0.1609 0.057 Uiso 1 1 calc R . .
C31 C 0.3734(3) 1.2346(8) 0.1861(5) 0.059(2) Uani 1 1 d . . .
H31 H 0.3660 1.3363 0.1771 0.070 Uiso 1 1 calc R . .
C32 C 0.4276(3) 1.1772(8) 0.2077(5) 0.058(2) Uani 1 1 d . . .
H32 H 0.4581 1.2382 0.2119 0.070 Uiso 1 1 calc R . .
C33 C 0.4370(3) 1.0297(9) 0.2229(5) 0.057(2) Uani 1 1 d . . .
H33 H 0.4742 0.9872 0.2386 0.069 Uiso 1 1 calc R . .
C34 C 0.3914(3) 0.9448(8) 0.2149(4) 0.0427(17) Uani 1 1 d . . .
H34 H 0.3984 0.8433 0.2260 0.051 Uiso 1 1 calc R . .
C35 C 0.0190(3) 0.6378(7) 0.0755(5) 0.0490(18) Uani 1 1 d . . .
H35 H 0.0332 0.5863 0.1307 0.059 Uiso 1 1 calc R . .
C36 C 0.0193(3) 0.7868(8) 0.0782(5) 0.057(2) Uani 1 1 d . . .
H36 H 0.0327 0.8373 0.1335 0.069 Uiso 1 1 calc R . .
C37 C 0.0000 0.8600(10) 0.0000 0.048(3) Uani 1 2 d S . .
H37 H 0.0000 0.9634 0.0000 0.058 Uiso 1 2 calc SR . .
N8 N 0.5000 0.3470(12) 0.5000 0.085(3) Uiso 1 2 d S . .
C40 C 0.4487(5) 0.2686(11) 0.4548(7) 0.094(3) Uiso 1 1 d . . .
H40 H 0.4113 0.3189 0.4243 0.113 Uiso 1 1 calc R . .
C39 C 0.4481(5) 0.1162(13) 0.4507(7) 0.115(4) Uiso 1 1 d . . .
H39 H 0.4120 0.0623 0.4141 0.138 Uiso 1 1 calc R . .
C38 C 0.5000 0.054(2) 0.5000 0.131(6) Uiso 1 2 d S . .
H38 H 0.5000 -0.0494 0.5000 0.157 Uiso 1 2 calc SR . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
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'
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
_geom_angle_publ_flag
O2 Li1 O1 92.4(5) . . ?
O2 Li1 N3 115.4(5) . . ?
O1 Li1 N3 110.5(5) . . ?
O2 Li1 N4 109.0(5) . . ?
O1 Li1 N4 119.5(5) . . ?
N3 Li1 N4 109.4(5) . . ?
O2 Li1 Li2 46.8(3) . . ?
O1 Li1 Li2 45.6(3) . . ?
N3 Li1 Li2 123.8(5) . . ?
N4 Li1 Li2 126.8(5) . . ?
O1 Li2 O2 91.0(4) . . ?
O1 Li2 N5 107.9(5) . . ?
O2 Li2 N5 114.8(5) . . ?
O1 Li2 N6 115.2(5) . . ?
O2 Li2 N6 109.9(5) . . ?
N5 Li2 N6 115.6(5) . . ?
O1 Li2 Li1 45.6(3) . . ?
O2 Li2 Li1 45.4(3) . . ?
N5 Li2 Li1 121.7(5) . . ?
N6 Li2 Li1 122.8(5) . . ?
C1 O1 Li2 142.5(4) . . ?
C1 O1 Li1 128.3(4) . . ?
Li2 O1 Li1 88.8(4) . . ?
C8 O2 Li1 141.8(5) . . ?
C8 O2 Li2 129.6(5) . . ?
Li1 O2 Li2 87.8(4) . . ?
C15 N3 C19 116.4(5) . . ?
C15 N3 Li1 128.2(5) . . ?
C19 N3 Li1 114.2(5) . . ?
C20 N4 C24 116.1(6) . . ?
C20 N4 Li1 114.4(6) . . ?
C24 N4 Li1 129.4(5) . . ?
C25 N5 C29 116.0(5) . . ?
C25 N5 Li2 133.0(5) . . ?
C29 N5 Li2 111.0(5) . . ?
C34 N6 C30 116.0(6) . . ?
C34 N6 Li2 128.6(5) . . ?
C30 N6 Li2 115.0(5) . . ?
C35 N7 C35 116.0(8) . 2 ?
O1 C1 C2 121.4(5) . . ?
O1 C1 C6 122.3(5) . . ?
C2 C1 C6 116.3(5) . . ?
C3 C2 C1 122.6(5) . . ?
C3 C2 H2 118.7 . . ?
C1 C2 H2 118.7 . . ?
C2 C3 C4 119.8(6) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C5 C4 C3 119.1(5) . . ?
C5 C4 C7 120.8(5) . . ?
C3 C4 C7 120.0(5) . . ?
C6 C5 C4 120.4(5) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C5 C6 C1 121.7(6) . . ?
C5 C6 H6 119.2 . . ?
C1 C6 H6 119.2 . . ?
N1 C7 C4 178.8(7) . . ?
O2 C8 C9 122.1(5) . . ?
O2 C8 C13 121.3(5) . . ?
C9 C8 C13 116.6(5) . . ?
C10 C9 C8 122.0(5) . . ?
C10 C9 H9 119.0 . . ?
C8 C9 H9 119.0 . . ?
C9 C10 C11 120.2(5) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C12 C11 C10 119.8(5) . . ?
C12 C11 C14 120.8(5) . . ?
C10 C11 C14 119.3(5) . . ?
C13 C12 C11 119.7(5) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C12 C13 C8 121.7(5) . . ?
C12 C13 H13 119.2 . . ?
C8 C13 H13 119.2 . . ?
N2 C14 C11 179.2(7) . . ?
N3 C15 C16 125.1(6) . . ?
N3 C15 H15 117.4 . . ?
C16 C15 H15 117.4 . . ?
C17 C16 C15 117.5(6) . . ?
C17 C16 H16 121.2 . . ?
C15 C16 H16 121.2 . . ?
C18 C17 C16 119.7(6) . . ?
C18 C17 H17 120.2 . . ?
C16 C17 H17 120.2 . . ?
C17 C18 C19 118.2(6) . . ?
C17 C18 H18 120.9 . . ?
C19 C18 H18 120.9 . . ?
N3 C19 C18 122.9(6) . . ?
N3 C19 H19 118.5 . . ?
C18 C19 H19 118.5 . . ?
N4 C20 C21 124.3(7) . . ?
N4 C20 H20 117.8 . . ?
C21 C20 H20 117.8 . . ?
C20 C21 C22 119.3(6) . . ?
C20 C21 H21 120.4 . . ?
C22 C21 H21 120.4 . . ?
C23 C22 C21 117.3(6) . . ?
C23 C22 H22 121.3 . . ?
C21 C22 H22 121.3 . . ?
C22 C23 C24 119.9(6) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
N4 C24 C23 123.1(6) . . ?
N4 C24 H24 118.4 . . ?
C23 C24 H24 118.4 . . ?
N5 C25 C26 123.3(6) . . ?
N5 C25 H25 118.3 . . ?
C26 C25 H25 118.3 . . ?
C27 C26 C25 119.5(6) . . ?
C27 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?
C26 C27 C28 118.5(6) . . ?
C26 C27 H27 120.7 . . ?
C28 C27 H27 120.7 . . ?
C27 C28 C29 118.7(6) . . ?
C27 C28 H28 120.7 . . ?
C29 C28 H28 120.7 . . ?
N5 C29 C28 124.0(6) . . ?
N5 C29 H29 118.0 . . ?
C28 C29 H29 118.0 . . ?
N6 C30 C31 124.2(6) . . ?
N6 C30 H30 117.9 . . ?
C31 C30 H30 117.9 . . ?
C30 C31 C32 118.5(7) . . ?
C30 C31 H31 120.8 . . ?
C32 C31 H31 120.8 . . ?
C31 C32 C33 118.7(7) . . ?
C31 C32 H32 120.7 . . ?
C33 C32 H32 120.7 . . ?
C32 C33 C34 118.8(7) . . ?
C32 C33 H33 120.6 . . ?
C34 C33 H33 120.6 . . ?
N6 C34 C33 123.8(7) . . ?
N6 C34 H34 118.1 . . ?
C33 C34 H34 118.1 . . ?
N7 C35 C36 123.8(7) . . ?
N7 C35 H35 118.1 . . ?
C36 C35 H35 118.1 . . ?
C37 C36 C35 118.1(7) . . ?
C37 C36 H36 121.0 . . ?
C35 C36 H36 121.0 . . ?
C36 C37 C36 120.3(9) 2 . ?
C36 C37 H37 119.9 2 . ?
C36 C37 H37 119.9 . . ?
C40 N8 C40 115.4(13) . 2_656 ?
N8 C40 C39 122.9(12) . . ?
N8 C40 H40 118.5 . . ?
C39 C40 H40 118.5 . . ?
C38 C39 C40 115.4(15) . . ?
C38 C39 H39 122.3 . . ?
C40 C39 H39 122.3 . . ?
C39 C38 C39 128(2) 2_656 . ?
C39 C38 H38 116.2 2_656 . ?
C39 C38 H38 116.2 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Li1 O2 1.888(11) . ?
Li1 O1 1.893(10) . ?
Li1 N3 2.079(11) . ?
Li1 N4 2.091(11) . ?
Li1 Li2 2.649(12) . ?
Li2 O1 1.893(10) . ?
Li2 O2 1.933(10) . ?
Li2 N5 2.068(11) . ?
Li2 N6 2.079(11) . ?
O1 C1 1.305(6) . ?
O2 C8 1.304(6) . ?
N1 C7 1.139(7) . ?
N2 C14 1.142(7) . ?
N3 C15 1.315(7) . ?
N3 C19 1.337(8) . ?
N4 C20 1.341(8) . ?
N4 C24 1.341(7) . ?
N5 C25 1.335(8) . ?
N5 C29 1.351(7) . ?
N6 C34 1.337(7) . ?
N6 C30 1.341(9) . ?
N7 C35 1.330(7) . ?
N7 C35 1.330(7) 2 ?
C1 C2 1.409(7) . ?
C1 C6 1.425(7) . ?
C2 C3 1.364(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.413(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.395(8) . ?
C4 C7 1.449(8) . ?
C5 C6 1.372(7) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C8 C9 1.398(7) . ?
C8 C13 1.421(7) . ?
C9 C10 1.387(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.390(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.390(8) . ?
C11 C14 1.449(8) . ?
C12 C13 1.390(7) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C15 C16 1.372(8) . ?
C15 H15 0.9500 . ?
C16 C17 1.370(9) . ?
C16 H16 0.9500 . ?
C17 C18 1.363(8) . ?
C17 H17 0.9500 . ?
C18 C19 1.393(9) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.366(9) . ?
C20 H20 0.9500 . ?
C21 C22 1.386(9) . ?
C21 H21 0.9500 . ?
C22 C23 1.378(9) . ?
C22 H22 0.9500 . ?
C23 C24 1.382(9) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.377(9) . ?
C25 H25 0.9500 . ?
C26 C27 1.368(8) . ?
C26 H26 0.9500 . ?
C27 C28 1.370(9) . ?
C27 H27 0.9500 . ?
C28 C29 1.372(9) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C31 1.375(9) . ?
C30 H30 0.9500 . ?
C31 C32 1.376(9) . ?
C31 H31 0.9500 . ?
C32 C33 1.377(10) . ?
C32 H32 0.9500 . ?
C33 C34 1.379(9) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C36 1.369(9) . ?
C35 H35 0.9500 . ?
C36 C37 1.349(8) . ?
C36 H36 0.9500 . ?
C37 C36 1.349(8) 2 ?
C37 H37 0.9500 . ?
N8 C40 1.348(11) . ?
N8 C40 1.348(11) 2_656 ?
C40 C39 1.401(14) . ?
C40 H40 0.9500 . ?
C39 C38 1.291(13) . ?
C39 H39 0.9500 . ?
C38 C39 1.291(13) 2_656 ?
C38 H38 0.9500 . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Li1 Li2 O1 179.2(7) . . . . ?
N3 Li1 Li2 O1 -86.2(6) . . . . ?
N4 Li1 Li2 O1 97.4(6) . . . . ?
O1 Li1 Li2 O2 -179.2(7) . . . . ?
N3 Li1 Li2 O2 94.6(6) . . . . ?
N4 Li1 Li2 O2 -81.7(6) . . . . ?
O2 Li1 Li2 N5 94.9(6) . . . . ?
O1 Li1 Li2 N5 -84.3(5) . . . . ?
N3 Li1 Li2 N5 -170.5(5) . . . . ?
N4 Li1 Li2 N5 13.2(8) . . . . ?
O2 Li1 Li2 N6 -86.3(5) . . . . ?
O1 Li1 Li2 N6 94.6(6) . . . . ?
N3 Li1 Li2 N6 8.3(8) . . . . ?
N4 Li1 Li2 N6 -168.0(5) . . . . ?
O2 Li2 O1 C1 -171.9(6) . . . . ?
N5 Li2 O1 C1 -55.4(9) . . . . ?
N6 Li2 O1 C1 75.4(9) . . . . ?
Li1 Li2 O1 C1 -172.5(9) . . . . ?
O2 Li2 O1 Li1 0.6(5) . . . . ?
N5 Li2 O1 Li1 117.2(5) . . . . ?
N6 Li2 O1 Li1 -112.1(5) . . . . ?
O2 Li1 O1 C1 173.6(4) . . . . ?
N3 Li1 O1 C1 -68.1(7) . . . . ?
N4 Li1 O1 C1 60.1(8) . . . . ?
Li2 Li1 O1 C1 174.2(7) . . . . ?
O2 Li1 O1 Li2 -0.6(5) . . . . ?
N3 Li1 O1 Li2 117.7(5) . . . . ?
N4 Li1 O1 Li2 -114.1(6) . . . . ?
O1 Li1 O2 C8 170.0(6) . . . . ?
N3 Li1 O2 C8 55.9(10) . . . . ?
N4 Li1 O2 C8 -67.6(8) . . . . ?
Li2 Li1 O2 C8 169.4(8) . . . . ?
O1 Li1 O2 Li2 0.6(5) . . . . ?
N3 Li1 O2 Li2 -113.4(5) . . . . ?
N4 Li1 O2 Li2 123.0(5) . . . . ?
O1 Li2 O2 C8 -172.1(4) . . . . ?
N5 Li2 O2 C8 77.7(7) . . . . ?
N6 Li2 O2 C8 -54.7(8) . . . . ?
Li1 Li2 O2 C8 -171.5(7) . . . . ?
O1 Li2 O2 Li1 -0.6(5) . . . . ?
N5 Li2 O2 Li1 -110.8(5) . . . . ?
N6 Li2 O2 Li1 116.8(5) . . . . ?
O2 Li1 N3 C15 -84.2(8) . . . . ?
O1 Li1 N3 C15 172.8(5) . . . . ?
N4 Li1 N3 C15 39.2(8) . . . . ?
Li2 Li1 N3 C15 -137.7(6) . . . . ?
O2 Li1 N3 C19 82.2(7) . . . . ?
O1 Li1 N3 C19 -20.9(7) . . . . ?
N4 Li1 N3 C19 -154.5(5) . . . . ?
Li2 Li1 N3 C19 28.6(7) . . . . ?
O2 Li1 N4 C20 -22.6(7) . . . . ?
O1 Li1 N4 C20 81.7(7) . . . . ?
N3 Li1 N4 C20 -149.6(5) . . . . ?
Li2 Li1 N4 C20 27.2(7) . . . . ?
O2 Li1 N4 C24 152.8(5) . . . . ?
O1 Li1 N4 C24 -103.0(7) . . . . ?
N3 Li1 N4 C24 25.7(7) . . . . ?
Li2 Li1 N4 C24 -157.5(5) . . . . ?
O1 Li2 N5 C25 152.3(6) . . . . ?
O2 Li2 N5 C25 -107.9(7) . . . . ?
N6 Li2 N5 C25 21.7(9) . . . . ?
Li1 Li2 N5 C25 -159.4(6) . . . . ?
O1 Li2 N5 C29 -28.8(6) . . . . ?
O2 Li2 N5 C29 71.0(6) . . . . ?
N6 Li2 N5 C29 -159.4(5) . . . . ?
Li1 Li2 N5 C29 19.5(6) . . . . ?
O1 Li2 N6 C34 -179.7(5) . . . . ?
O2 Li2 N6 C34 79.3(7) . . . . ?
N5 Li2 N6 C34 -52.7(8) . . . . ?
Li1 Li2 N6 C34 128.4(6) . . . . ?
O1 Li2 N6 C30 8.2(7) . . . . ?
O2 Li2 N6 C30 -92.8(6) . . . . ?
N5 Li2 N6 C30 135.2(6) . . . . ?
Li1 Li2 N6 C30 -43.7(7) . . . . ?
Li2 O1 C1 C2 -166.0(7) . . . . ?
Li1 O1 C1 C2 23.5(8) . . . . ?
Li2 O1 C1 C6 14.2(11) . . . . ?
Li1 O1 C1 C6 -156.2(6) . . . . ?
O1 C1 C2 C3 178.5(5) . . . . ?
C6 C1 C2 C3 -1.8(8) . . . . ?
C1 C2 C3 C4 1.8(9) . . . . ?
C2 C3 C4 C5 -0.3(8) . . . . ?
C2 C3 C4 C7 178.1(5) . . . . ?
C3 C4 C5 C6 -1.1(8) . . . . ?
C7 C4 C5 C6 -179.4(6) . . . . ?
C4 C5 C6 C1 1.0(9) . . . . ?
O1 C1 C6 C5 -179.9(5) . . . . ?
C2 C1 C6 C5 0.4(9) . . . . ?
C5 C4 C7 N1 -168(100) . . . . ?
C3 C4 C7 N1 13(33) . . . . ?
Li1 O2 C8 C9 173.6(6) . . . . ?
Li2 O2 C8 C9 -20.2(8) . . . . ?
Li1 O2 C8 C13 -4.3(10) . . . . ?
Li2 O2 C8 C13 161.9(6) . . . . ?
O2 C8 C9 C10 -178.5(5) . . . . ?
C13 C8 C9 C10 -0.5(8) . . . . ?
C8 C9 C10 C11 -0.7(9) . . . . ?
C9 C10 C11 C12 1.4(9) . . . . ?
C9 C10 C11 C14 -177.4(6) . . . . ?
C10 C11 C12 C13 -0.9(9) . . . . ?
C14 C11 C12 C13 177.9(6) . . . . ?
C11 C12 C13 C8 -0.3(9) . . . . ?
O2 C8 C13 C12 179.0(5) . . . . ?
C9 C8 C13 C12 1.0(8) . . . . ?
C12 C11 C14 N2 -178(100) . . . . ?
C10 C11 C14 N2 1(60) . . . . ?
C19 N3 C15 C16 -3.6(9) . . . . ?
Li1 N3 C15 C16 162.5(6) . . . . ?
N3 C15 C16 C17 0.0(9) . . . . ?
C15 C16 C17 C18 3.5(9) . . . . ?
C16 C17 C18 C19 -3.3(10) . . . . ?
C15 N3 C19 C18 3.8(9) . . . . ?
Li1 N3 C19 C18 -164.2(6) . . . . ?
C17 C18 C19 N3 -0.5(10) . . . . ?
C24 N4 C20 C21 -0.9(9) . . . . ?
Li1 N4 C20 C21 175.1(5) . . . . ?
N4 C20 C21 C22 -0.6(9) . . . . ?
C20 C21 C22 C23 1.5(9) . . . . ?
C21 C22 C23 C24 -1.1(9) . . . . ?
C20 N4 C24 C23 1.3(8) . . . . ?
Li1 N4 C24 C23 -173.9(5) . . . . ?
C22 C23 C24 N4 -0.3(9) . . . . ?
C29 N5 C25 C26 -1.1(9) . . . . ?
Li2 N5 C25 C26 177.7(6) . . . . ?
N5 C25 C26 C27 -0.9(10) . . . . ?
C25 C26 C27 C28 2.2(9) . . . . ?
C26 C27 C28 C29 -1.5(10) . . . . ?
C25 N5 C29 C28 1.9(9) . . . . ?
Li2 N5 C29 C28 -177.3(6) . . . . ?
C27 C28 C29 N5 -0.6(10) . . . . ?
C34 N6 C30 C31 -1.0(10) . . . . ?
Li2 N6 C30 C31 172.1(6) . . . . ?
N6 C30 C31 C32 2.2(11) . . . . ?
C30 C31 C32 C33 -2.0(11) . . . . ?
C31 C32 C33 C34 0.8(12) . . . . ?
C30 N6 C34 C33 -0.3(9) . . . . ?
Li2 N6 C34 C33 -172.4(6) . . . . ?
C32 C33 C34 N6 0.5(11) . . . . ?
C35 N7 C35 C36 0.5(6) 2 . . . ?
N7 C35 C36 C37 -1.1(11) . . . . ?
C35 C36 C37 C36 0.5(5) . . . 2 ?
C40 N8 C40 C39 -3.0(8) 2_656 . . . ?
N8 C40 C39 C38 5.9(16) . . . . ?
C40 C39 C38 C39 -2.8(7) . . . 2_656 ?
