#------------------------------------------------------------------------------
#$Date: 2020-09-06 12:09:22 +0300 (Sun, 06 Sep 2020) $
#$Revision: 256042 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/79/1557970.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_1557970
loop_
_publ_author_name
'Fairley, Michael'
'Bole, Leonie J.'
'Mulks, Florian F.'
'Main, Laura'
'Kennedy, Alan R.'
'O'Hara, Charles T'
'García-Alvarez, Joaquín'
'Hevia, Eva'
_publ_section_title
;
 Ultrafast amidation of esters using lithium amides under aerobic ambient
 temperature conditions in sustainable solvents.
;
_journal_issue                   25
_journal_name_full               'Chemical science'
_journal_page_first              6500
_journal_page_last               6509
_journal_paper_doi               10.1039/d0sc01349h
_journal_volume                  11
_journal_year                    2020
_chemical_formula_moiety         'C42 H42 Li2 N4 O2'
_chemical_formula_sum            'C42 H42 Li2 N4 O2'
_chemical_formula_weight         648.67
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2020-03-03
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-03-03 deposited with the CCDC.	2020-04-30 downloaded from the CCDC.
;
_cell_angle_alpha                105.659(2)
_cell_angle_beta                 94.8850(10)
_cell_angle_gamma                95.340(2)
_cell_formula_units_Z            1
_cell_length_a                   9.5878(2)
_cell_length_b                   9.9347(2)
_cell_length_c                   9.9435(2)
_cell_measurement_reflns_used    8515
_cell_measurement_temperature    173.01(10)
_cell_measurement_theta_max      76.5010
_cell_measurement_theta_min      4.6420
_cell_volume                     902.00(3)
_computing_cell_refinement       'CrysAlisPro 1.171.41.54a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.54a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.54a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -31.00  56.00   0.50    0.10    --  -18.75  29.00  40.00  174
  2  ω     36.00 122.00   0.50    0.10    --   47.95  29.00  40.00  172
  3  ω    -26.00  31.00   0.50    0.10    --   47.95 -29.00-120.00  114
  4  ω     95.00 171.00   0.50    0.30    --  107.11  29.00  40.00  152
  5  ω    -92.00  -6.00   0.50    0.10    --  -18.75 -29.00-120.00  172
  6  ω    -23.00  71.00   0.50    0.10    --   47.95 -77.00 -30.00  188
  7  ω    -26.00  23.00   0.50    0.10    --   47.95 -19.00 -60.00   98
  8  ω    -26.00  23.00   0.50    0.10    --   47.95 -19.00  60.00   98
  9  ω    -26.00  23.00   0.50    0.10    --   47.95 -19.00-180.00   98
 10  ω    -25.00  40.00   0.50    0.10    --   47.95 -38.00-150.00  130
 11  ω     35.00  96.00   0.50    0.10    --   47.95-125.00 120.00  122
 12  ω     35.00  68.00   0.50    0.30    --  107.11 -61.00-180.00   66
 13  ω     94.00 171.00   0.50    0.30    --  107.11  15.00-150.00  154
 14  ω     35.00 106.00   0.50    0.30    --  107.11 -94.00 120.00  142
 15  ω     35.00 106.00   0.50    0.30    --  107.11 -94.00 -30.00  142
 16  ω     35.00 106.00   0.50    0.30    --  107.11 -94.00-120.00  142
 17  ω     94.00 171.00   0.50    0.30    --  107.11  15.00 120.00  154
 18  ω     95.00 171.00   0.50    0.30    --  107.11 125.00 -90.00  152
 19  ω     35.00  68.00   0.50    0.30    --  107.11 -61.00-150.00   66
 20  ω     95.00 171.00   0.50    0.30    --  107.11  30.00  60.00  152
 21  ω     35.00  68.00   0.50    0.30    --  107.11 -61.00 -60.00   66
 22  ω     35.00 106.00   0.50    0.30    --  107.11 -94.00   0.00  142
 23  ω     35.00 102.00   0.50    0.30    --  107.11 -77.00 120.00  134
 24  ω     95.00 171.00   0.50    0.30    --  107.11  45.00 150.00  152
 25  ω     35.00 112.00   0.50    0.30    --  107.11-125.00 -30.00  154
 26  ω     35.00 112.00   0.50    0.30    --  107.11-125.00  30.00  154
 27  ω     35.00  68.00   0.50    0.30    --  107.11 -61.00 150.00   66
 28  ω     35.00 106.00   0.50    0.30    --  107.11 -94.00  90.00  142
 29  ω     95.00 171.00   0.50    0.30    --  107.11 125.00-180.00  152
 30  ω     35.00 106.00   0.50    0.30    --  107.11 -94.00-180.00  142
 31  ω     95.00 171.00   0.50    0.30    --  107.11  45.00 -60.00  152
 32  ω     35.00  68.00   0.50    0.30    --  107.11 -61.00  30.00   66
 33  ω     35.00  68.00   0.50    0.30    --  107.11 -61.00-120.00   66
 34  ω     26.00 120.00   0.50    0.10    --   47.95  77.00 -90.00  188
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            13770
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.951
_diffrn_reflns_theta_min         4.649
_exptl_absorpt_coefficient_mu    0.567
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59992
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.54a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.194
_exptl_crystal_description       plate
_exptl_crystal_F_000             344
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.185
_refine_diff_density_min         -0.208
_refine_diff_density_rms         0.039
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         3722
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0393
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0523P)²+0.1719P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1038
_refine_ls_wR_factor_ref         0.1120
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3222
_reflns_number_total             3722
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc01349h2.cif
_cod_data_source_block           20eh038_lb-lia-6
_cod_depositor_comments
;Adding full bibliography for 1557967--1557970.cif.

 Adding full bibliography for 1557967--1557970.cif.
;
_cod_database_code               1557970
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.972
_shelx_estimated_absorpt_t_min   0.895
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C15(H15), C2(H2), C5(H5), C12(H12), C4(H4), C8(H8), C3(H3), C19(H19),
 C11(H11), C16(H16), C9(H9), C10(H10), C18(H18), C17(H17)
2.b Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.26072(9) 0.60376(10) 0.37299(9) 0.0419(2) Uani 1 1 d . . . . .
N2 N 0.43857(10) 0.68535(10) 0.27278(10) 0.0345(2) Uani 1 1 d . . . . .
N1 N 0.10242(10) 0.47966(11) 0.62425(10) 0.0341(2) Uani 1 1 d . . . . .
C1 C 0.11068(11) 0.57967(12) 0.75304(12) 0.0313(2) Uani 1 1 d . . . . .
C13 C 0.35851(11) 0.57984(12) 0.29817(11) 0.0319(2) Uani 1 1 d . . . . .
C7 C 0.13061(11) 0.34139(13) 0.61672(12) 0.0335(3) Uani 1 1 d . . . . .
C6 C 0.15587(12) 0.56249(13) 0.88575(12) 0.0347(3) Uani 1 1 d . . . . .
H6 H 0.1815 0.4740 0.8916 0.042 Uiso 1 1 calc R . . . .
C14 C 0.38503(12) 0.43122(12) 0.23670(12) 0.0334(3) Uani 1 1 d . . . . .
C15 C 0.27514(13) 0.33665(14) 0.15139(13) 0.0396(3) Uani 1 1 d . . . . .
H15 H 0.1884 0.3686 0.1279 0.048 Uiso 1 1 calc R . . . .
C2 C 0.07565(12) 0.71484(13) 0.75375(13) 0.0377(3) Uani 1 1 d . . . . .
H2 H 0.0448 0.7318 0.6671 0.045 Uiso 1 1 calc R . . . .
C5 C 0.16348(14) 0.67196(14) 1.00716(13) 0.0416(3) Uani 1 1 d . . . . .
H5 H 0.1934 0.6563 1.0947 0.050 Uiso 1 1 calc R . . . .
C12 C 0.21479(13) 0.27637(14) 0.51530(12) 0.0392(3) Uani 1 1 d . . . . .
H12 H 0.2570 0.3293 0.4596 0.047 Uiso 1 1 calc R . . . .
C20 C 0.53679(13) 0.66843(13) 0.16679(13) 0.0388(3) Uani 1 1 d . . . . .
H20A H 0.5478 0.5685 0.1303 0.058 Uiso 1 1 calc GR . . . .
H20B H 0.6285 0.7215 0.2092 0.058 Uiso 1 1 calc GR . . . .
H20C H 0.5001 0.7039 0.0896 0.058 Uiso 1 1 calc GR . . . .
C4 C 0.12898(15) 0.80361(15) 1.00540(14) 0.0449(3) Uani 1 1 d . . . . .
H4 H 0.1353 0.8781 1.0897 0.054 Uiso 1 1 calc R . . . .
C8 C 0.07013(13) 0.25785(14) 0.69526(14) 0.0409(3) Uani 1 1 d . . . . .
H8 H 0.0108 0.2970 0.7637 0.049 Uiso 1 1 calc R . . . .
C3 C 0.08479(14) 0.82289(14) 0.87601(15) 0.0433(3) Uani 1 1 d . . . . .
H3 H 0.0604 0.9123 0.8717 0.052 Uiso 1 1 calc R . . . .
C19 C 0.51151(14) 0.38385(15) 0.27064(16) 0.0460(3) Uani 1 1 d . . . . .
H19 H 0.5869 0.4482 0.3279 0.055 Uiso 1 1 calc R . . . .
C11 C 0.23788(15) 0.13731(15) 0.49448(15) 0.0481(3) Uani 1 1 d . . . . .
H11 H 0.2940 0.0958 0.4238 0.058 Uiso 1 1 calc R . . . .
C16 C 0.29313(16) 0.19624(15) 0.10120(16) 0.0508(3) Uani 1 1 d . . . . .
H16 H 0.2188 0.1319 0.0422 0.061 Uiso 1 1 calc R . . . .
C21 C 0.41114(15) 0.82912(14) 0.33621(16) 0.0482(3) Uani 1 1 d . . . . .
H21A H 0.3268 0.8486 0.2852 0.072 Uiso 1 1 calc GR . . . .
H21B H 0.4921 0.8948 0.3314 0.072 Uiso 1 1 calc GR . . . .
H21C H 0.3960 0.8408 0.4347 0.072 Uiso 1 1 calc GR . . . .
C9 C 0.09559(15) 0.11962(15) 0.67448(16) 0.0498(3) Uani 1 1 d . . . . .
H9 H 0.0540 0.0656 0.7296 0.060 Uiso 1 1 calc R . . . .
C10 C 0.18035(16) 0.05806(15) 0.57522(17) 0.0529(3) Uani 1 1 d . . . . .
H10 H 0.1986 -0.0366 0.5629 0.063 Uiso 1 1 calc R . . . .
C18 C 0.52747(16) 0.24248(16) 0.2207(2) 0.0584(4) Uani 1 1 d . . . . .
H18 H 0.6136 0.2098 0.2446 0.070 Uiso 1 1 calc R . . . .
C17 C 0.41830(17) 0.14872(15) 0.13613(18) 0.0570(4) Uani 1 1 d . . . . .
H17 H 0.4295 0.0518 0.1022 0.068 Uiso 1 1 calc R . . . .
Li1 Li 0.1101(2) 0.5383(2) 0.4482(2) 0.0367(4) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0008 0.0003 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
C13 O1 Li1 149.60(11) . . ?
C13 N2 C20 124.75(10) . . ?
C13 N2 C21 118.69(10) . . ?
C21 N2 C20 115.70(10) . . ?
C1 N1 C7 120.48(9) . . ?
C1 N1 Li1 120.42(10) . . ?
C1 N1 Li1 101.84(9) . 2_566 ?
C7 N1 Li1 116.46(9) . . ?
C7 N1 Li1 105.37(9) . 2_566 ?
Li1 N1 Li1 78.18(9) . 2_566 ?
N1 C1 C6 126.57(11) . . ?
N1 C1 C2 117.70(10) . . ?
N1 C1 Li1 48.33(7) . 2_566 ?
C6 C1 Li1 134.75(9) . 2_566 ?
C2 C1 C6 115.69(11) . . ?
C2 C1 Li1 89.66(8) . 2_566 ?
O1 C13 N2 120.64(11) . . ?
O1 C13 C14 119.20(10) . . ?
N2 C13 C14 120.16(10) . . ?
C12 C7 N1 118.46(10) . . ?
C12 C7 C8 116.68(11) . . ?
C8 C7 N1 124.60(11) . . ?
C1 C6 H6 119.4 . . ?
C5 C6 C1 121.24(11) . . ?
C5 C6 H6 119.4 . . ?
C15 C14 C13 118.26(10) . . ?
C19 C14 C13 121.65(11) . . ?
C19 C14 C15 119.92(12) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 C14 119.62(12) . . ?
C16 C15 H15 120.2 . . ?
C1 C2 H2 118.9 . . ?
C3 C2 C1 122.15(11) . . ?
C3 C2 H2 118.9 . . ?
C6 C5 H5 118.9 . . ?
C6 C5 C4 122.10(11) . . ?
C4 C5 H5 118.9 . . ?
C7 C12 H12 119.2 . . ?
C11 C12 C7 121.65(12) . . ?
C11 C12 H12 119.2 . . ?
N2 C20 H20A 109.5 . . ?
N2 C20 H20B 109.5 . . ?
N2 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C5 C4 H4 121.2 . . ?
C5 C4 C3 117.59(12) . . ?
C3 C4 H4 121.2 . . ?
C7 C8 H8 119.5 . . ?
C9 C8 C7 120.99(12) . . ?
C9 C8 H8 119.5 . . ?
C2 C3 C4 121.23(12) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C14 C19 H19 120.1 . . ?
C18 C19 C14 119.80(13) . . ?
C18 C19 H19 120.1 . . ?
C12 C11 H11 119.6 . . ?
C10 C11 C12 120.75(13) . . ?
C10 C11 H11 119.6 . . ?
C15 C16 H16 119.7 . . ?
C17 C16 C15 120.52(14) . . ?
C17 C16 H16 119.7 . . ?
N2 C21 H21A 109.5 . . ?
N2 C21 H21B 109.5 . . ?
N2 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C8 C9 H9 119.3 . . ?
C8 C9 C10 121.41(13) . . ?
C10 C9 H9 119.3 . . ?
C11 C10 C9 118.48(13) . . ?
C11 C10 H10 120.8 . . ?
C9 C10 H10 120.8 . . ?
C19 C18 H18 119.9 . . ?
C17 C18 C19 120.22(14) . . ?
C17 C18 H18 119.9 . . ?
C16 C17 C18 119.92(13) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
O1 Li1 N1 127.70(11) . 2_566 ?
O1 Li1 N1 130.34(11) . . ?
O1 Li1 C1 111.33(9) . 2_566 ?
O1 Li1 Li1 175.82(16) . 2_566 ?
N1 Li1 N1 101.82(9) . 2_566 ?
N1 Li1 C1 29.83(5) 2_566 2_566 ?
N1 Li1 C1 114.44(9) . 2_566 ?
N1 Li1 Li1 49.44(7) 2_566 2_566 ?
N1 Li1 Li1 52.38(7) . 2_566 ?
Li1 Li1 C1 67.61(9) 2_566 2_566 ?
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
O1 C13 1.2466(14) . ?
O1 Li1 1.827(2) . ?
N2 C13 1.3332(15) . ?
N2 C20 1.4591(14) . ?
N2 C21 1.4557(16) . ?
N1 C1 1.3837(15) . ?
N1 C7 1.4080(15) . ?
N1 Li1 1.993(2) . ?
N1 Li1 2.078(2) 2_566 ?
C1 C6 1.4129(15) . ?
C1 C2 1.4126(16) . ?
C1 Li1 2.723(2) 2_566 ?
C13 C14 1.4925(16) . ?
C7 C12 1.4035(17) . ?
C7 C8 1.4045(17) . ?
C6 H6 0.9500 . ?
C6 C5 1.3809(18) . ?
C14 C15 1.3949(17) . ?
C14 C19 1.3886(17) . ?
C15 H15 0.9500 . ?
C15 C16 1.3815(19) . ?
C2 H2 0.9500 . ?
C2 C3 1.3775(19) . ?
C5 H5 0.9500 . ?
C5 C4 1.3828(18) . ?
C12 H12 0.9500 . ?
C12 C11 1.3823(18) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C4 H4 0.9500 . ?
C4 C3 1.3882(19) . ?
C8 H8 0.9500 . ?
C8 C9 1.3805(19) . ?
C3 H3 0.9500 . ?
C19 H19 0.9500 . ?
C19 C18 1.385(2) . ?
C11 H11 0.9500 . ?
C11 C10 1.380(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.381(2) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C9 H9 0.9500 . ?
C9 C10 1.383(2) . ?
C10 H10 0.9500 . ?
C18 H18 0.9500 . ?
C18 C17 1.384(2) . ?
C17 H17 0.9500 . ?
Li1 N1 2.078(2) 2_566 ?
Li1 C1 2.722(2) 2_566 ?
Li1 Li1 2.568(4) 2_566 ?
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
O1 C13 C14 C15 57.49(15) . . . . ?
O1 C13 C14 C19 -117.78(13) . . . . ?
N2 C13 C14 C15 -122.37(12) . . . . ?
N2 C13 C14 C19 62.36(16) . . . . ?
N1 C1 C6 C5 178.08(11) . . . . ?
N1 C1 C2 C3 -177.91(11) . . . . ?
N1 C7 C12 C11 -174.91(11) . . . . ?
N1 C7 C8 C9 175.34(11) . . . . ?
C1 N1 C7 C12 -135.94(11) . . . . ?
C1 N1 C7 C8 50.10(16) . . . . ?
C1 C6 C5 C4 -0.66(19) . . . . ?
C1 C2 C3 C4 -0.15(19) . . . . ?
C13 O1 Li1 N1 -98.3(2) . . . 2_566 ?
C13 O1 Li1 N1 86.8(3) . . . . ?
C13 O1 Li1 C1 -69.3(2) . . . 2_566 ?
C13 C14 C15 C16 -175.37(11) . . . . ?
C13 C14 C19 C18 174.55(12) . . . . ?
C7 N1 C1 C6 4.93(17) . . . . ?
C7 N1 C1 C2 -177.51(10) . . . . ?
C7 N1 C1 Li1 -115.95(12) . . . 2_566 ?
C7 C12 C11 C10 -1.2(2) . . . . ?
C7 C8 C9 C10 -0.5(2) . . . . ?
C6 C1 C2 C3 -0.08(17) . . . . ?
C6 C5 C4 C3 0.4(2) . . . . ?
C14 C15 C16 C17 0.7(2) . . . . ?
C14 C19 C18 C17 0.6(2) . . . . ?
C15 C14 C19 C18 -0.65(19) . . . . ?
C15 C16 C17 C18 -0.8(2) . . . . ?
C2 C1 C6 C5 0.47(17) . . . . ?
C5 C4 C3 C2 0.0(2) . . . . ?
C12 C7 C8 C9 1.29(18) . . . . ?
C12 C11 C10 C9 1.9(2) . . . . ?
C20 N2 C13 O1 -167.79(11) . . . . ?
C20 N2 C13 C14 12.07(17) . . . . ?
C8 C7 C12 C11 -0.47(18) . . . . ?
C8 C9 C10 C11 -1.1(2) . . . . ?
C19 C14 C15 C16 -0.01(18) . . . . ?
C19 C18 C17 C16 0.1(2) . . . . ?
C21 N2 C13 O1 1.09(17) . . . . ?
C21 N2 C13 C14 -179.05(11) . . . . ?
Li1 O1 C13 N2 174.92(17) . . . . ?
Li1 O1 C13 C14 -4.9(3) . . . . ?
Li1 N1 C1 C6 -155.99(11) . . . . ?
Li1 N1 C1 C6 120.88(12) 2_566 . . . ?
Li1 N1 C1 C2 -61.56(12) 2_566 . . . ?
Li1 N1 C1 C2 21.56(15) . . . . ?
Li1 N1 C1 Li1 83.13(11) . . . 2_566 ?
Li1 N1 C7 C12 109.95(11) 2_566 . . . ?
Li1 N1 C7 C12 25.71(14) . . . . ?
Li1 N1 C7 C8 -64.01(13) 2_566 . . . ?
Li1 N1 C7 C8 -148.25(12) . . . . ?
Li1 C1 C6 C5 -117.40(14) 2_566 . . . ?
Li1 C1 C2 C3 141.03(12) 2_566 . . . ?
