#------------------------------------------------------------------------------
#$Date: 2025-08-21 23:13:44 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301852 $
#$URL: svn://www.crystallography.net/cod/cif/7/06/03/7060316.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_7060316
loop_
_publ_author_name
'Novák, Miroslav'
'Jambor, Roman'
'R°užičková, Zdeňka'
'Podzimek, Štěpán'
_publ_section_title
;
 Unique reactivity of an α-ketiminopyridine ligand with metal--alkyls:
 Synthesis and ROP of ε-caprolactone
;
_journal_issue                   8
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              3800
_journal_page_last               3808
_journal_paper_doi               10.1039/D0NJ05498D
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C28 H41 Li N2 O3'
_chemical_formula_sum            'C28 H41 Li N2 O3'
_chemical_formula_weight         460.57
_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_method           SHELXL-2017/1
_audit_update_record
;
2021-01-06 deposited with the CCDC.	2021-01-20 downloaded from the CCDC.
;
_cell_angle_alpha                100.29(3)
_cell_angle_beta                 90.202(13)
_cell_angle_gamma                91.119(18)
_cell_formula_units_Z            2
_cell_length_a                   9.2170(10)
_cell_length_b                   10.170(4)
_cell_length_c                   14.562(2)
_cell_measurement_reflns_used    17199
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1
_cell_volume                     1342.8(6)
_computing_cell_refinement       'COLLECT and DENZO'
_computing_data_collection
'COLLECT (Hooft, 1998) and DENZO (Otwinowski & Minor, 1997)'
_computing_data_reduction        'COLLECT and DENZO'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150(1)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker Nonius KappaCCD area detector'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_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  0.0944
_diffrn_reflns_av_unetI/netI     0.0619
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17199
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         2.210
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.5912
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector
scaling and absorption correction
;
_exptl_crystal_colour            colourles
_exptl_crystal_density_diffrn    1.139
_exptl_crystal_description       block
_exptl_crystal_F_000             500
_exptl_crystal_size_max          0.558
_exptl_crystal_size_mid          0.444
_exptl_crystal_size_min          0.397
_refine_diff_density_max         0.295
_refine_diff_density_min         -0.238
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     411
_refine_ls_number_reflns         5186
_refine_ls_number_restraints     378
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0919
_refine_ls_R_factor_gt           0.0672
_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)+(0.0439P)²+1.7078P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1529
_refine_ls_wR_factor_ref         0.1655
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4026
_reflns_number_total             5186
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj05498d2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7060316--7060319.cif.'
_cod_database_code               7060316
_shelx_shelxl_version_number     2017/1
_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.
;
_exptl_absorpt_special_details
;
The ratio of minimum to maximum
apparent transmission was 0.793
;
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 -0.1190(2) -0.23323(17) 0.71545(14) 0.0473(5) Uani 1 1 d . . . . .
C1 C -0.0089(2) 0.2207(2) 0.77926(14) 0.0266(4) Uani 1 1 d . . . . .
N1 N 0.12620(19) 0.17240(17) 0.76238(12) 0.0265(4) Uani 1 1 d . . . . .
Li1 Li 0.1385(4) -0.0227(3) 0.7394(3) 0.0291(7) Uani 1 1 d . . . . .
N2 N -0.08255(19) -0.01236(18) 0.74621(12) 0.0286(4) Uani 1 1 d . . . . .
O2 O 0.2021(2) -0.12332(16) 0.83488(12) 0.0400(4) Uani 1 1 d . . . . .
C2 C -0.1268(2) 0.1150(2) 0.76705(14) 0.0279(4) Uani 1 1 d . . . . .
C4 C -0.3288(3) -0.0920(3) 0.74429(17) 0.0432(6) Uani 1 1 d . . . . .
H4 H -0.394769 -0.163527 0.736524 0.052 Uiso 1 1 calc R U . . .
C3 C -0.1815(3) -0.1115(2) 0.73545(16) 0.0342(5) Uani 1 1 d . . . . .
O3 O 0.21059(19) -0.11720(18) 0.61944(12) 0.0427(4) Uani 1 1 d . . . . .
C5 C -0.3738(3) 0.0382(3) 0.76513(19) 0.0484(7) Uani 1 1 d . . . . .
H5 H -0.472250 0.055874 0.771288 0.058 Uiso 1 1 calc R U . . .
C6 C -0.2736(3) 0.1424(3) 0.77692(17) 0.0401(6) Uani 1 1 d . . . . .
H6 H -0.304040 0.230315 0.791347 0.048 Uiso 1 1 calc R U . . .
C8 C -0.2110(4) -0.3497(3) 0.7095(2) 0.0593(8) Uani 1 1 d . . . . .
H8A H -0.152339 -0.427458 0.705846 0.089 Uiso 1 1 calc R U . . .
H8B H -0.271338 -0.358495 0.654816 0.089 Uiso 1 1 calc R U . . .
H8C H -0.270948 -0.341339 0.763964 0.089 Uiso 1 1 calc R U . . .
C7 C -0.0457(3) 0.3507(2) 0.8057(2) 0.0454(6) Uani 1 1 d . . . . .
H7A H 0.025991 0.417482 0.814106 0.054 Uiso 1 1 calc R U . . .
H7B H -0.142519 0.372855 0.815512 0.054 Uiso 1 1 calc R U . . .
C10 C 0.3159(2) 0.2969(2) 0.86243(15) 0.0280(5) Uani 1 1 d . . . . .
C9 C 0.2427(2) 0.26630(19) 0.77550(15) 0.0251(4) Uani 1 1 d . . . . .
C12 C 0.4927(3) 0.4321(2) 0.79676(18) 0.0376(5) Uani 1 1 d . . . . .
H12 H 0.576735 0.485221 0.803478 0.045 Uiso 1 1 calc R U . . .
C11 C 0.4406(2) 0.3777(2) 0.87071(17) 0.0337(5) Uani 1 1 d . . . . .
H11 H 0.489921 0.395523 0.927523 0.040 Uiso 1 1 calc R U . . .
C14 C 0.2941(2) 0.3252(2) 0.70018(16) 0.0310(5) Uani 1 1 d . . . . .
C13 C 0.4188(3) 0.4068(2) 0.71279(17) 0.0372(5) Uani 1 1 d . . . . .
H13 H 0.452882 0.444995 0.663318 0.045 Uiso 1 1 calc R U . . .
C17 C 0.2038(3) 0.3633(3) 1.02002(19) 0.0514(7) Uani 1 1 d . . . . .
H17A H 0.163020 0.329084 1.071819 0.077 Uiso 1 1 calc R U . . .
H17B H 0.130774 0.409926 0.992162 0.077 Uiso 1 1 calc R U . . .
H17C H 0.283136 0.423595 1.041520 0.077 Uiso 1 1 calc R U . . .
C21A C 0.279(3) -0.257(2) 0.813(2) 0.049(4) Uani 0.35(2) 1 d . . P A 2
H21A H 0.271967 -0.297000 0.747726 0.059 Uiso 0.35(2) 1 calc R U P A 2
H21B H 0.380082 -0.249050 0.832508 0.059 Uiso 0.35(2) 1 calc R U P A 2
C22A C 0.193(2) -0.3329(15) 0.8714(15) 0.048(4) Uani 0.35(2) 1 d . . P A 2
H22A H 0.099402 -0.359848 0.843019 0.057 Uiso 0.35(2) 1 calc R U P A 2
H22B H 0.243719 -0.411594 0.882090 0.057 Uiso 0.35(2) 1 calc R U P A 2
C23A C 0.178(3) -0.238(2) 0.9568(17) 0.078(6) Uani 0.35(2) 1 d . . P A 2
H23A H 0.268419 -0.224811 0.991830 0.094 Uiso 0.35(2) 1 calc R U P A 2
H23B H 0.102483 -0.265983 0.995821 0.094 Uiso 0.35(2) 1 calc R U P A 2
C24A C 0.136(3) -0.112(3) 0.921(2) 0.064(7) Uani 0.35(2) 1 d . . P A 2
H24A H 0.031779 -0.107276 0.914444 0.076 Uiso 0.35(2) 1 calc R U P A 2
H24B H 0.171430 -0.032485 0.962501 0.076 Uiso 0.35(2) 1 calc R U P A 2
C16 C 0.3687(4) 0.1651(4) 0.9900(2) 0.0652(9) Uani 1 1 d . . . . .
H16A H 0.323778 0.127953 1.039262 0.098 Uiso 1 1 calc R U . . .
H16B H 0.449485 0.221562 1.014736 0.098 Uiso 1 1 calc R U . . .
H16C H 0.402135 0.094115 0.942793 0.098 Uiso 1 1 calc R U . . .
C15 C 0.2587(3) 0.2471(2) 0.94746(16) 0.0360(5) Uani 1 1 d . . . . .
H15 H 0.175032 0.188012 0.927038 0.043 Uiso 1 1 calc R U . . .
C18 C 0.2138(3) 0.3020(3) 0.60784(17) 0.0410(6) Uani 1 1 d . . . . .
C20 C 0.1628(18) 0.4255(13) 0.5782(11) 0.064(3) Uani 0.55(2) 1 d . . P B 1
H20A H 0.100507 0.402013 0.524524 0.096 Uiso 0.55(2) 1 calc R U P B 1
H20B H 0.244726 0.476753 0.562657 0.096 Uiso 0.55(2) 1 calc R U P B 1
H20C H 0.110006 0.477561 0.628157 0.096 Uiso 0.55(2) 1 calc R U P B 1
C21 C 0.2650(17) -0.2483(13) 0.8199(11) 0.069(4) Uani 0.65(2) 1 d . . P A 1
H21C H 0.369189 -0.238812 0.813592 0.083 Uiso 0.65(2) 1 calc R U P A 1
H21D H 0.226677 -0.302095 0.762904 0.083 Uiso 0.65(2) 1 calc R U P A 1
C23 C 0.1758(7) -0.2041(10) 0.9749(5) 0.0384(16) Uani 0.65(2) 1 d . . P A 1
H23C H 0.104669 -0.235891 1.015199 0.046 Uiso 0.65(2) 1 calc R U P A 1
H23D H 0.254908 -0.159119 1.012928 0.046 Uiso 0.65(2) 1 calc R U P A 1
C22 C 0.2301(13) -0.3166(9) 0.9037(8) 0.053(2) Uani 0.65(2) 1 d . . P A 1
H22C H 0.156294 -0.386316 0.887641 0.064 Uiso 0.65(2) 1 calc R U P A 1
H22D H 0.316206 -0.354804 0.925939 0.064 Uiso 0.65(2) 1 calc R U P A 1
C24 C 0.1087(13) -0.1136(16) 0.9175(10) 0.0374(17) Uani 0.65(2) 1 d . . P A 1
H24C H 0.010102 -0.142700 0.899671 0.045 Uiso 0.65(2) 1 calc R U P A 1
H24D H 0.107353 -0.022498 0.951571 0.045 Uiso 0.65(2) 1 calc R U P A 1
C27 C 0.2986(7) -0.0981(11) 0.4744(4) 0.073(3) Uani 0.481(7) 1 d . . P C 1
H27A H 0.385749 -0.111423 0.436950 0.087 Uiso 0.481(7) 1 calc R U P C 1
H27B H 0.242405 -0.028181 0.454820 0.087 Uiso 0.481(7) 1 calc R U P C 1
C28 C 0.3358(7) -0.0640(11) 0.5783(4) 0.064(2) Uani 0.481(7) 1 d . . P C 1
H28A H 0.423935 -0.107064 0.592592 0.077 Uiso 0.481(7) 1 calc R U P C 1
H28B H 0.346564 0.031752 0.599084 0.077 Uiso 0.481(7) 1 calc R U P C 1
C25 C 0.1194(8) -0.1990(7) 0.5532(4) 0.0510(17) Uani 0.481(7) 1 d . . P C 1
H25A H 0.032803 -0.151648 0.541613 0.061 Uiso 0.481(7) 1 calc R U P C 1
H25B H 0.090642 -0.279905 0.575520 0.061 Uiso 0.481(7) 1 calc R U P C 1
C26 C 0.2065(12) -0.2319(10) 0.4664(5) 0.058(2) Uani 0.481(7) 1 d . . P C 1
H26A H 0.145614 -0.247773 0.410895 0.070 Uiso 0.481(7) 1 calc R U P C 1
H26B H 0.267355 -0.308416 0.467208 0.070 Uiso 0.481(7) 1 calc R U P C 1
C19 C 0.2989(10) 0.2148(14) 0.5322(5) 0.057(3) Uani 0.55(2) 1 d . . P B 1
H19A H 0.241550 0.195710 0.476032 0.085 Uiso 0.55(2) 1 calc R U P B 1
H19B H 0.321867 0.132592 0.552206 0.085 Uiso 0.55(2) 1 calc R U P B 1
H19C H 0.386949 0.260690 0.520445 0.085 Uiso 0.55(2) 1 calc R U P B 1
C28A C 0.3344(6) -0.1773(8) 0.5751(4) 0.0515(17) Uani 0.519(7) 1 d . . P C 2
H28C H 0.368429 -0.246742 0.607245 0.062 Uiso 0.519(7) 1 calc R U P C 2
H28D H 0.411881 -0.111346 0.575290 0.062 Uiso 0.519(7) 1 calc R U P C 2
C25A C 0.0986(7) -0.1128(10) 0.5456(4) 0.064(2) Uani 0.519(7) 1 d . . P C 2
H25C H 0.018332 -0.173594 0.551741 0.077 Uiso 0.519(7) 1 calc R U P C 2
H25D H 0.061488 -0.023168 0.550751 0.077 Uiso 0.519(7) 1 calc R U P C 2
C27A C 0.2897(12) -0.2367(13) 0.4757(6) 0.092(4) Uani 0.519(7) 1 d . . P C 2
H27C H 0.369514 -0.232629 0.433040 0.110 Uiso 0.519(7) 1 calc R U P C 2
H27D H 0.257315 -0.329011 0.470994 0.110 Uiso 0.519(7) 1 calc R U P C 2
C26A C 0.1708(8) -0.1529(11) 0.4558(4) 0.069(2) Uani 0.519(7) 1 d . . P C 2
H26C H 0.104371 -0.202811 0.410059 0.082 Uiso 0.519(7) 1 calc R U P C 2
H26D H 0.207596 -0.075347 0.432344 0.082 Uiso 0.519(7) 1 calc R U P C 2
C19A C 0.3215(10) 0.284(2) 0.5219(5) 0.059(3) Uani 0.45(2) 1 d . . P B 2
H19D H 0.268284 0.251347 0.465428 0.089 Uiso 0.45(2) 1 calc R U P B 2
H19E H 0.394720 0.221552 0.530542 0.089 Uiso 0.45(2) 1 calc R U P B 2
H19F H 0.366588 0.368799 0.517849 0.089 Uiso 0.45(2) 1 calc R U P B 2
H2 H 0.137(3) 0.241(3) 0.610(2) 0.053(8) Uiso 1 1 d . . . D 2
C20A C 0.125(3) 0.429(2) 0.6009(15) 0.088(6) Uani 0.45(2) 1 d . U P B 2
H20D H 0.074111 0.415723 0.542321 0.131 Uiso 0.45(2) 1 calc R U P B 2
H20E H 0.189930 0.504821 0.605183 0.131 Uiso 0.45(2) 1 calc R U P B 2
H20F H 0.056692 0.444246 0.651078 0.131 Uiso 0.45(2) 1 calc R U P B 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'
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'
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
_geom_angle_publ_flag
C3 O1 C8 118.0(2) . . ?
N1 C1 C7 127.1(2) . . ?
N1 C1 C2 114.04(18) . . ?
C7 C1 C2 118.8(2) . . ?
C1 N1 C9 116.94(17) . . ?
C1 N1 Li1 115.27(18) . . ?
C9 N1 Li1 127.20(17) . . ?
N1 Li1 O2 123.0(2) . . ?
N1 Li1 O3 119.96(19) . . ?
O2 Li1 O3 106.77(18) . . ?
N1 Li1 N2 82.66(15) . . ?
O2 Li1 N2 107.48(18) . . ?
O3 Li1 N2 113.97(19) . . ?
C3 N2 C2 119.1(2) . . ?
C3 N2 Li1 129.08(19) . . ?
C2 N2 Li1 111.80(17) . . ?
C21 O2 C24 108.1(8) . . ?
C24A O2 C21A 109.1(16) . . ?
C24A O2 Li1 122.4(12) . . ?
C21 O2 Li1 126.9(7) . . ?
C24 O2 Li1 115.5(6) . . ?
C21A O2 Li1 124.1(12) . . ?
N2 C2 C6 120.4(2) . . ?
N2 C2 C1 115.89(18) . . ?
C6 C2 C1 123.7(2) . . ?
C5 C4 C3 117.0(2) . . ?
C5 C4 H4 121.5 . . ?
C3 C4 H4 121.5 . . ?
N2 C3 O1 111.7(2) . . ?
N2 C3 C4 123.8(2) . . ?
O1 C3 C4 124.5(2) . . ?
C25 O3 C28 113.2(4) . . ?
C28A O3 C25A 107.6(4) . . ?
C28A O3 Li1 143.1(3) . . ?
C25 O3 Li1 122.5(3) . . ?
C28 O3 Li1 119.3(4) . . ?
C25A O3 Li1 109.0(3) . . ?
C4 C5 C6 120.3(2) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C5 C6 C2 119.4(2) . . ?
C5 C6 H6 120.3 . . ?
C2 C6 H6 120.3 . . ?
O1 C8 H8A 109.5 . . ?
O1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
O1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C1 C7 H7A 120.0 . . ?
C1 C7 H7B 120.0 . . ?
H7A C7 H7B 120.0 . . ?
C11 C10 C9 119.4(2) . . ?
C11 C10 C15 119.3(2) . . ?
C9 C10 C15 121.26(19) . . ?
N1 C9 C10 120.46(18) . . ?
N1 C9 C14 120.60(19) . . ?
C10 C9 C14 118.83(19) . . ?
C13 C12 C11 119.2(2) . . ?
C13 C12 H12 120.4 . . ?
C11 C12 H12 120.4 . . ?
C12 C11 C10 121.7(2) . . ?
C12 C11 H11 119.2 . . ?
C10 C11 H11 119.2 . . ?
C13 C14 C9 119.2(2) . . ?
C13 C14 C18 120.2(2) . . ?
C9 C14 C18 120.6(2) . . ?
C12 C13 C14 121.6(2) . . ?
C12 C13 H13 119.2 . . ?
C14 C13 H13 119.2 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C22A C21A O2 99.5(18) . . ?
C22A C21A H21A 111.9 . . ?
O2 C21A H21A 111.9 . . ?
C22A C21A H21B 111.9 . . ?
O2 C21A H21B 111.9 . . ?
H21A C21A H21B 109.6 . . ?
C23A C22A C21A 102.7(16) . . ?
C23A C22A H22A 111.2 . . ?
C21A C22A H22A 111.2 . . ?
C23A C22A H22B 111.2 . . ?
C21A C22A H22B 111.2 . . ?
H22A C22A H22B 109.1 . . ?
C22A C23A C24A 101.9(18) . . ?
C22A C23A H23A 111.4 . . ?
C24A C23A H23A 111.4 . . ?
C22A C23A H23B 111.4 . . ?
C24A C23A H23B 111.4 . . ?
H23A C23A H23B 109.2 . . ?
O2 C24A C23A 105(2) . . ?
O2 C24A H24A 110.8 . . ?
C23A C24A H24A 110.8 . . ?
O2 C24A H24B 110.8 . . ?
C23A C24A H24B 110.8 . . ?
H24A C24A H24B 108.9 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C10 C15 C16 112.8(2) . . ?
C10 C15 C17 110.8(2) . . ?
C16 C15 C17 111.4(2) . . ?
C10 C15 H15 107.2 . . ?
C16 C15 H15 107.2 . . ?
C17 C15 H15 107.2 . . ?
C20 C18 C14 114.5(6) . . ?
C20 C18 C19 112.4(6) . . ?
C14 C18 C19 111.6(3) . . ?
C14 C18 C20A 108.6(8) . . ?
C14 C18 C19A 112.0(4) . . ?
C20A C18 C19A 105.6(8) . . ?
C14 C18 H2 109.4(18) . . ?
C20A C18 H2 99(2) . . ?
C19A C18 H2 120(2) . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O2 C21 C22 108.5(9) . . ?
O2 C21 H21C 110.0 . . ?
C22 C21 H21C 110.0 . . ?
O2 C21 H21D 110.0 . . ?
C22 C21 H21D 110.0 . . ?
H21C C21 H21D 108.4 . . ?
C24 C23 C22 103.5(8) . . ?
C24 C23 H23C 111.1 . . ?
C22 C23 H23C 111.1 . . ?
C24 C23 H23D 111.1 . . ?
C22 C23 H23D 111.1 . . ?
H23C C23 H23D 109.0 . . ?
C23 C22 C21 102.9(8) . . ?
C23 C22 H22C 111.2 . . ?
C21 C22 H22C 111.2 . . ?
C23 C22 H22D 111.2 . . ?
C21 C22 H22D 111.2 . . ?
H22C C22 H22D 109.1 . . ?
O2 C24 C23 104.5(9) . . ?
O2 C24 H24C 110.9 . . ?
C23 C24 H24C 110.9 . . ?
O2 C24 H24D 110.9 . . ?
C23 C24 H24D 110.9 . . ?
H24C C24 H24D 108.9 . . ?
C28 C27 C26 103.1(6) . . ?
C28 C27 H27A 111.2 . . ?
C26 C27 H27A 111.2 . . ?
C28 C27 H27B 111.2 . . ?
C26 C27 H27B 111.2 . . ?
H27A C27 H27B 109.1 . . ?
O3 C28 C27 101.8(5) . . ?
O3 C28 H28A 111.4 . . ?
C27 C28 H28A 111.4 . . ?
O3 C28 H28B 111.4 . . ?
C27 C28 H28B 111.4 . . ?
H28A C28 H28B 109.3 . . ?
O3 C25 C26 106.1(6) . . ?
O3 C25 H25A 110.5 . . ?
C26 C25 H25A 110.5 . . ?
O3 C25 H25B 110.5 . . ?
C26 C25 H25B 110.5 . . ?
H25A C25 H25B 108.7 . . ?
C25 C26 C27 99.4(6) . . ?
C25 C26 H26A 111.9 . . ?
C27 C26 H26A 111.9 . . ?
C25 C26 H26B 111.9 . . ?
C27 C26 H26B 111.9 . . ?
H26A C26 H26B 109.6 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O3 C28A C27A 106.8(5) . . ?
O3 C28A H28C 110.4 . . ?
C27A C28A H28C 110.4 . . ?
O3 C28A H28D 110.4 . . ?
C27A C28A H28D 110.4 . . ?
H28C C28A H28D 108.6 . . ?
C26A C25A O3 106.5(5) . . ?
C26A C25A H25C 110.4 . . ?
O3 C25A H25C 110.4 . . ?
C26A C25A H25D 110.4 . . ?
O3 C25A H25D 110.4 . . ?
H25C C25A H25D 108.6 . . ?
C26A C27A C28A 103.9(7) . . ?
C26A C27A H27C 111.0 . . ?
C28A C27A H27C 111.0 . . ?
C26A C27A H27D 111.0 . . ?
C28A C27A H27D 111.0 . . ?
H27C C27A H27D 109.0 . . ?
C27A C26A C25A 104.7(7) . . ?
C27A C26A H26C 110.8 . . ?
C25A C26A H26C 110.8 . . ?
C27A C26A H26D 110.8 . . ?
C25A C26A H26D 110.8 . . ?
H26C C26A H26D 108.9 . . ?
C18 C19A H19D 109.5 . . ?
C18 C19A H19E 109.5 . . ?
H19D C19A H19E 109.5 . . ?
C18 C19A H19F 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
C18 C20A H20D 109.5 . . ?
C18 C20A H20E 109.5 . . ?
H20D C20A H20E 109.5 . . ?
C18 C20A H20F 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
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 C3 1.360(3) . ?
O1 C8 1.433(3) . ?
C1 N1 1.355(3) . ?
C1 C7 1.359(3) . ?
C1 C2 1.501(3) . ?
N1 C9 1.412(3) . ?
N1 Li1 1.958(4) . ?
Li1 O2 1.962(4) . ?
Li1 O3 1.963(4) . ?
Li1 N2 2.044(4) . ?
N2 C3 1.334(3) . ?
N2 C2 1.348(3) . ?
O2 C24A 1.38(3) . ?
O2 C21 1.389(13) . ?
O2 C24 1.472(14) . ?
O2 C21A 1.53(2) . ?
C2 C6 1.390(3) . ?
C4 C5 1.376(4) . ?
C4 C3 1.379(4) . ?
C4 H4 0.9300 . ?
O3 C28A 1.409(6) . ?
O3 C25 1.418(6) . ?
O3 C28 1.442(7) . ?
O3 C25A 1.495(6) . ?
C5 C6 1.379(4) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C7 H7A 0.9300 . ?
C7 H7B 0.9300 . ?
C10 C11 1.392(3) . ?
C10 C9 1.414(3) . ?
C10 C15 1.512(3) . ?
C9 C14 1.419(3) . ?
C12 C13 1.379(4) . ?
C12 C11 1.379(3) . ?
C12 H12 0.9300 . ?
C11 H11 0.9300 . ?
C14 C13 1.397(3) . ?
C14 C18 1.511(3) . ?
C13 H13 0.9300 . ?
C17 C15 1.533(4) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C21A C22A 1.46(3) . ?
C21A H21A 0.9700 . ?
C21A H21B 0.9700 . ?
C22A C23A 1.44(2) . ?
C22A H22A 0.9700 . ?
C22A H22B 0.9700 . ?
C23A C24A 1.53(3) . ?
C23A H23A 0.9700 . ?
C23A H23B 0.9700 . ?
C24A H24A 0.9700 . ?
C24A H24B 0.9700 . ?
C16 C15 1.523(4) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C15 H15 0.9800 . ?
C18 C20 1.483(14) . ?
C18 C19 1.516(7) . ?
C18 C20A 1.559(19) . ?
C18 C19A 1.586(9) . ?
C18 H2 0.94(3) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.540(17) . ?
C21 H21C 0.9700 . ?
C21 H21D 0.9700 . ?
C23 C24 1.491(16) . ?
C23 C22 1.495(10) . ?
C23 H23C 0.9700 . ?
C23 H23D 0.9700 . ?
C22 H22C 0.9700 . ?
C22 H22D 0.9700 . ?
C24 H24C 0.9700 . ?
C24 H24D 0.9700 . ?
C27 C28 1.526(8) . ?
C27 C26 1.576(14) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C25 C26 1.489(11) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C28A C27A 1.517(10) . ?
C28A H28C 0.9700 . ?
C28A H28D 0.9700 . ?
C25A C26A 1.465(10) . ?
C25A H25C 0.9700 . ?
C25A H25D 0.9700 . ?
C27A C26A 1.460(14) . ?
C27A H27C 0.9700 . ?
C27A H27D 0.9700 . ?
C26A H26C 0.9700 . ?
C26A H26D 0.9700 . ?
C19A H19D 0.9600 . ?
C19A H19E 0.9600 . ?
C19A H19F 0.9600 . ?
C20A H20D 0.9600 . ?
C20A H20E 0.9600 . ?
C20A H20F 0.9600 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168350091
