#------------------------------------------------------------------------------
#$Date: 2020-05-05 15:45:52 +0300 (Tue, 05 May 2020) $
#$Revision: 251568 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/62/7126233.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_7126233
loop_
_publ_author_name
'Schmidlin, Nadja M. C.'
'Scherer, Harald'
'Hoffmann, Anke'
'Böttcher, Tobias'
_publ_section_title
;
 Isolation and characterization of a lithiated pyridine - aggregation in
 the solid state and in solution.
;
_journal_issue                   30
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4160
_journal_page_last               4163
_journal_paper_doi               10.1039/d0cc01355b
_journal_volume                  56
_journal_year                    2020
_chemical_absolute_configuration ad
_chemical_formula_sum            'C66 H88 Li2 N2 O5'
_chemical_formula_weight         1003.26
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method
;
FinalCif by Daniel Kratzert, Freiburg 2019,
https://github.com/dkratzert/FinalCif
;
_audit_update_record
;
2020-02-04 deposited with the CCDC.	2020-03-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.779(9)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.845(2)
_cell_length_b                   16.759(3)
_cell_length_c                   14.762(3)
_cell_measurement_reflns_used    9431
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      27.7835
_cell_measurement_theta_min      2.4395
_cell_volume                     3026.0(10)
_computing_cell_refinement       'SAINT V8.38A'
_computing_data_collection       'Bruker BIS V6.2.11/2019-03-14'
_computing_data_reduction        'SAINT V8.38A'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.0
_diffrn_detector                 HPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_unetI/netI     0.0202
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_number            7419
_diffrn_reflns_point_group_measured_fraction_full 0.518
_diffrn_reflns_point_group_measured_fraction_max 0.513
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.889
_diffrn_reflns_theta_min         1.891
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.067
_exptl_absorpt_correction_T_max  0.745618
_exptl_absorpt_correction_T_min  0.700525
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
TWINABS - Bruker AXS scaling for twinned crystals - Version 2012/1: Krause, L.,
Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.101
_exptl_crystal_description       block
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.361
_exptl_crystal_size_mid          0.318
_exptl_crystal_size_min          0.252
_refine_diff_density_max         0.351
_refine_diff_density_min         -0.354
_refine_diff_density_rms         0.071
_refine_ls_abs_structure_details
;
No quotients, so Flack parameter determined by classical intensity fit
;
_refine_ls_abs_structure_Flack   -3(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     827
_refine_ls_number_reflns         7419
_refine_ls_number_restraints     1212
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0817
_refine_ls_R_factor_gt           0.0773
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0883P)²+5.3509P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2194
_refine_ls_wR_factor_ref         0.2218
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    0.000
_reflns_Friedel_fraction_max     0.000
_reflns_number_gt                7116
_reflns_number_total             7419
_reflns_threshold_expression     'I > 2σ(I)'
_twin_special_details
'The data was integrated as a 2-component twin.'
_twin_individual_id              2
_twin_individual_twin_matrix_11  0.20004
_twin_individual_twin_matrix_12  -0.00037
_twin_individual_twin_matrix_13  -0.80077
_twin_individual_twin_matrix_21  -1e-05
_twin_individual_twin_matrix_22  -1.0
_twin_individual_twin_matrix_23  0.00055
_twin_individual_twin_matrix_31  -1.19883
_twin_individual_twin_matrix_32  6e-05
_twin_individual_twin_matrix_33  -0.20004
_cod_data_source_file            d0cc01355b2.cif
_cod_data_source_block           TB_TB292_v1_0m_4_a
_cod_depositor_comments          'Adding full bibliography for 7126233.cif.'
_cod_original_cell_volume        3025.8(9)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7126233
_shelx_shelxl_version_number     2018/3
_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_min   0.976
_shelx_estimated_absorpt_t_max   0.983
_olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, 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_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
N1 N 0.5253(3) 0.6137(2) 0.5201(2) 0.0211(7) Uani 1 1 d . . . . .
Li1 Li 0.7009(6) 0.3728(5) 0.6974(5) 0.0217(14) Uani 1 1 d . . . . .
C1 C 0.5821(4) 0.5573(3) 0.4911(3) 0.0215(8) Uani 1 1 d . . . . .
C2 C 0.6485(4) 0.5013(3) 0.5537(3) 0.0219(9) Uani 1 1 d . . . . .
H2 H 0.686549 0.464225 0.529102 0.026 Uiso 1 1 calc R U . . .
N2 N 0.9744(3) 0.2450(2) 0.9697(3) 0.0227(8) Uani 1 1 d . . . . .
Li2 Li 0.7982(7) 0.4859(5) 0.7889(6) 0.0273(17) Uani 1 1 d . . . . .
C3 C 0.6604(4) 0.4986(3) 0.6521(3) 0.0220(9) Uani 1 1 d . . . . .
C6 C 0.5689(4) 0.5612(3) 0.3867(3) 0.0230(9) Uani 1 1 d . . . . .
C5 C 0.5330(3) 0.6140(3) 0.6136(3) 0.0206(8) Uani 1 1 d . . . . .
C4 C 0.5974(4) 0.5592(3) 0.6783(3) 0.0223(9) Uani 1 1 d . . . . .
H4 H 0.599222 0.562493 0.741685 0.027 Uiso 1 1 calc R U . . .
C7 C 0.4688(4) 0.5365(3) 0.3204(3) 0.0236(9) Uani 1 1 d . . . . .
C9 C 0.5342(5) 0.5774(3) 0.1890(4) 0.0336(11) Uani 1 1 d . . . . .
C8 C 0.4533(4) 0.5441(3) 0.2229(3) 0.0289(10) Uani 1 1 d . . . . .
H8 H 0.388162 0.526709 0.179807 0.035 Uiso 1 1 calc R U . . .
C10 C 0.6328(4) 0.6012(3) 0.2548(3) 0.0311(11) Uani 1 1 d . . . . .
H10 H 0.687226 0.622993 0.232889 0.037 Uiso 1 1 calc R U . . .
C13 C 0.5130(5) 0.5883(5) 0.0827(4) 0.0473(16) Uani 1 1 d . . . . .
H13A H 0.574851 0.613802 0.071574 0.071 Uiso 1 1 calc R U . . .
H13B H 0.449144 0.620756 0.057330 0.071 Uiso 1 1 calc R U . . .
H13C H 0.501526 0.537079 0.052016 0.071 Uiso 1 1 calc R U . . .
C12 C 0.3780(4) 0.5037(3) 0.3550(4) 0.0297(10) Uani 1 1 d . . . . .
H12A H 0.319105 0.485628 0.301591 0.045 Uiso 1 1 calc R U . . .
H12B H 0.352071 0.544751 0.387982 0.045 Uiso 1 1 calc R U . . .
H12C H 0.405315 0.459764 0.397390 0.045 Uiso 1 1 calc R U . . .
C11 C 0.6514(4) 0.5931(3) 0.3529(3) 0.0283(10) Uani 1 1 d . . . . .
C14 C 0.7583(4) 0.6221(4) 0.4226(4) 0.0368(12) Uani 1 1 d . . . . .
H14A H 0.798084 0.652558 0.389052 0.055 Uiso 1 1 calc R U . . .
H14B H 0.801345 0.577036 0.452525 0.055 Uiso 1 1 calc R U . . .
H14C H 0.742915 0.654985 0.470212 0.055 Uiso 1 1 calc R U . . .
C16 C 0.5189(4) 0.7563(3) 0.6600(3) 0.0235(9) Uani 1 1 d . . . . .
C15 C 0.4701(4) 0.6811(3) 0.6415(3) 0.0204(8) Uani 1 1 d . . . . .
C19 C 0.3028(4) 0.7353(3) 0.6582(3) 0.0246(9) Uani 1 1 d . . . . .
H19 H 0.231155 0.728109 0.658667 0.029 Uiso 1 1 calc R U . . .
C18 C 0.3491(4) 0.8107(3) 0.6751(3) 0.0263(9) Uani 1 1 d . . . . .
C17 C 0.4568(4) 0.8206(3) 0.6765(3) 0.0243(9) Uani 1 1 d . . . . .
H17 H 0.488570 0.870908 0.688594 0.029 Uiso 1 1 calc R U . . .
C21 C 0.6357(4) 0.7684(3) 0.6614(4) 0.0305(11) Uani 1 1 d . . . . .
H21A H 0.652791 0.824341 0.667182 0.046 Uiso 1 1 calc R U . . .
H21B H 0.644897 0.748389 0.603437 0.046 Uiso 1 1 calc R U . . .
H21C H 0.683664 0.740362 0.714552 0.046 Uiso 1 1 calc R U . . .
C22 C 0.2846(5) 0.8823(3) 0.6907(4) 0.0323(11) Uani 1 1 d . . . . .
H22A H 0.324052 0.908441 0.748922 0.048 Uiso 1 1 calc R U . . .
H22B H 0.214771 0.864981 0.694493 0.048 Uiso 1 1 calc R U . . .
H22C H 0.273980 0.918829 0.638572 0.048 Uiso 1 1 calc R U . . .
C23 C 0.3076(5) 0.5891(3) 0.6147(5) 0.0378(12) Uani 1 1 d . . . . .
H23A H 0.236237 0.590500 0.622834 0.057 Uiso 1 1 calc R U . . .
H23B H 0.350993 0.548881 0.655461 0.057 Uiso 1 1 calc R U . . .
H23C H 0.300940 0.576807 0.549680 0.057 Uiso 1 1 calc R U . . .
C24 C 1.0177(3) 0.3031(3) 0.9285(3) 0.0223(9) Uani 1 1 d . . . . .
C25 C 0.9537(4) 0.3584(3) 0.8643(3) 0.0242(9) Uani 1 1 d . . . . .
H25 H 0.989164 0.397506 0.840085 0.029 Uiso 1 1 calc R U . . .
C26 C 0.8377(4) 0.3580(3) 0.8341(3) 0.0226(9) Uani 1 1 d . . . . .
C27 C 0.7966(3) 0.2952(3) 0.8790(3) 0.0219(9) Uani 1 1 d . . . . .
H27 H 0.721293 0.289063 0.863877 0.026 Uiso 1 1 calc R U . . .
C28 C 0.8640(4) 0.2426(3) 0.9443(3) 0.0210(8) Uani 1 1 d . . . . .
C29 C 1.1418(4) 0.3044(3) 0.9595(3) 0.0262(9) Uani 1 1 d . . . . .
C30 C 1.1982(4) 0.3242(3) 1.0535(3) 0.0256(9) Uani 1 1 d . . . . .
C31 C 1.3132(4) 0.3253(3) 1.0828(4) 0.0329(11) Uani 1 1 d . . . . .
H31 H 1.351230 0.339732 1.144905 0.040 Uiso 1 1 calc R U . . .
C32 C 1.3706(4) 0.3052(5) 1.0204(4) 0.0430(14) Uani 1 1 d . . . . .
C33 C 1.3129(4) 0.2862(5) 0.9272(4) 0.0441(15) Uani 1 1 d . . . . .
H33 H 1.351193 0.273366 0.884930 0.053 Uiso 1 1 calc R U . . .
C34 C 1.1978(4) 0.2857(4) 0.8947(4) 0.0352(12) Uani 1 1 d . . . . .
C35 C 1.1382(4) 0.3454(3) 1.1238(4) 0.0303(10) Uani 1 1 d . . . . .
H35A H 1.188108 0.369577 1.179034 0.045 Uiso 1 1 calc R U . . .
H35B H 1.108034 0.297838 1.142176 0.045 Uiso 1 1 calc R U . . .
H35C H 1.080213 0.382098 1.094835 0.045 Uiso 1 1 calc R U . . .
C36 C 1.4957(4) 0.3066(6) 1.0524(5) 0.060(2) Uani 1 1 d . . . . .
H36A H 1.521380 0.292217 1.000009 0.090 Uiso 1 1 calc R U . . .
H36B H 1.523306 0.269316 1.103476 0.090 Uiso 1 1 calc R U . . .
H36C H 1.520973 0.359302 1.073913 0.090 Uiso 1 1 calc R U . . .
C37 C 1.1394(4) 0.2644(5) 0.7917(4) 0.0464(16) Uani 1 1 d . . . . .
H37A H 1.191686 0.245554 0.762047 0.070 Uiso 1 1 calc R U . . .
H37B H 1.103215 0.310888 0.758614 0.070 Uiso 1 1 calc R U . . .
H37C H 1.086421 0.223447 0.789223 0.070 Uiso 1 1 calc R U . . .
C38 C 0.8199(4) 0.1788(3) 0.9939(3) 0.0232(9) Uani 1 1 d . . . . .
C39 C 0.8176(4) 0.0985(3) 0.9659(4) 0.0306(10) Uani 1 1 d . . . . .
C40 C 0.7831(5) 0.0406(3) 1.0168(4) 0.0371(12) Uani 1 1 d . . . . .
H40 H 0.783579 -0.012493 0.998648 0.045 Uiso 1 1 calc R U . . .
C41 C 0.7476(5) 0.0591(4) 1.0945(4) 0.0371(12) Uani 1 1 d . . . . .
C42 C 0.7473(4) 0.1389(3) 1.1205(4) 0.0320(11) Uani 1 1 d . . . . .
H42 H 0.722247 0.152633 1.171249 0.038 Uiso 1 1 calc R U . . .
C43 C 0.7840(4) 0.1988(3) 1.0714(3) 0.0250(9) Uani 1 1 d . . . . .
C44 C 0.8498(6) 0.0773(4) 0.8791(5) 0.0445(14) Uani 1 1 d . . . . .
H44A H 0.844239 0.020636 0.869386 0.067 Uiso 1 1 calc R U . . .
H44B H 0.923727 0.093982 0.887928 0.067 Uiso 1 1 calc R U . . .
H44C H 0.801904 0.103809 0.824498 0.067 Uiso 1 1 calc R U . . .
C45 C 0.7079(6) -0.0055(5) 1.1481(5) 0.0561(18) Uani 1 1 d . . . . .
H45A H 0.632551 0.003887 1.142960 0.084 Uiso 1 1 calc R U . . .
H45B H 0.750983 -0.004509 1.213895 0.084 Uiso 1 1 calc R U . . .
H45C H 0.714947 -0.056674 1.121377 0.084 Uiso 1 1 calc R U . . .
C46 C 0.7884(5) 0.2842(3) 1.1060(4) 0.0326(11) Uani 1 1 d . . . . .
H46A H 0.757795 0.287090 1.157720 0.049 Uiso 1 1 calc R U . . .
H46B H 0.747101 0.317793 1.054954 0.049 Uiso 1 1 calc R U . . .
H46C H 0.862989 0.301946 1.127388 0.049 Uiso 1 1 calc R U . . .
C20 C 0.3618(4) 0.6692(3) 0.6402(3) 0.0245(9) Uani 1 1 d . . . . .
O1_1 O 0.7449(3) 0.3005(2) 0.6107(3) 0.0311(8) Uani 1 1 d D U . . .
C1_1 C 0.7299(4) 0.2159(3) 0.6263(4) 0.0351(11) Uani 1 1 d D U . . .
H1A_1 H 0.680921 0.191477 0.569627 0.042 Uiso 1 1 calc R U . . .
H1AB_1 H 0.700217 0.208297 0.678729 0.042 Uiso 1 1 calc R U . . .
C2_1 C 0.8448(4) 0.1800(3) 0.6496(4) 0.0409(13) Uani 1 1 d D U . . .
H2A_1 H 0.886076 0.187573 0.716070 0.049 Uiso 1 1 calc R U . . .
H2AB_1 H 0.842297 0.123655 0.634289 0.049 Uiso 1 1 calc R U . . .
C3_1 C 0.8923(4) 0.2292(3) 0.5842(4) 0.0397(13) Uani 1 1 d D U . . .
H3A_1 H 0.971595 0.229413 0.606867 0.048 Uiso 1 1 calc R U . . .
H3AB_1 H 0.868102 0.208955 0.519549 0.048 Uiso 1 1 calc R U . . .
C4_1 C 0.8462(4) 0.3120(3) 0.5902(4) 0.0363(11) Uani 1 1 d D U . . .
H4A_1 H 0.896704 0.342828 0.640225 0.044 Uiso 1 1 calc R U . . .
H4AB_1 H 0.833802 0.340107 0.530405 0.044 Uiso 1 1 calc R U . . .
O1_2 O 0.5590(3) 0.3245(2) 0.6888(2) 0.0296(7) Uani 1 1 d D U . . .
C1_2 C 0.4881(4) 0.3103(4) 0.5925(4) 0.0349(11) Uani 1 1 d D U . . .
H1A_2 H 0.476686 0.253496 0.580773 0.042 Uiso 1 1 calc R U . . .
H1AB_2 H 0.520066 0.332299 0.546370 0.042 Uiso 1 1 calc R U . . .
C2_2 C 0.3815(5) 0.3513(4) 0.5858(4) 0.0441(14) Uani 1 1 d D U . . .
H2A_2 H 0.320725 0.326005 0.538711 0.053 Uiso 1 1 calc R U . . .
H2AB_2 H 0.383853 0.407339 0.570290 0.053 Uiso 1 1 calc R U . . .
C3_2 C 0.3737(4) 0.3402(4) 0.6851(4) 0.0417(13) Uani 1 1 d D U . . .
H3A_2 H 0.347374 0.287279 0.693523 0.050 Uiso 1 1 calc R U . . .
H3AB_2 H 0.326327 0.379829 0.699876 0.050 Uiso 1 1 calc R U . . .
C4_2 C 0.4919(4) 0.3516(5) 0.7455(4) 0.0467(15) Uani 1 1 d D U . . .
H4A_2 H 0.506286 0.407369 0.762145 0.056 Uiso 1 1 calc R U . . .
H4AB_2 H 0.507283 0.320667 0.803668 0.056 Uiso 1 1 calc R U . . .
O1_3 O 0.9181(3) 0.5488(2) 0.7634(3) 0.0333(8) Uani 1 1 d D U . . .
C1_3 C 0.9561(5) 0.5300(4) 0.6830(5) 0.0414(13) Uani 1 1 d D U . . .
H1A_3 H 0.895681 0.513645 0.628743 0.050 Uiso 1 1 calc R U . . .
H1AB_3 H 1.009774 0.487405 0.698967 0.050 Uiso 1 1 calc R U . . .
C2_3 C 1.0069(5) 0.6062(4) 0.6615(4) 0.0483(15) Uani 1 1 d D U . . .
H2A_3 H 1.083910 0.609037 0.697215 0.058 Uiso 1 1 calc R U . . .
H2AB_3 H 0.998608 0.610605 0.594139 0.058 Uiso 1 1 calc R U . . .
C3_3 C 0.9425(7) 0.6700(4) 0.6929(5) 0.0565(18) Uani 1 1 d D U . . .
H3A_3 H 0.873624 0.680342 0.644242 0.068 Uiso 1 1 calc R U . . .
H3AB_3 H 0.983797 0.719276 0.707852 0.068 Uiso 1 1 calc R U . . .
C4_3 C 0.9245(5) 0.6339(3) 0.7806(4) 0.0410(13) Uani 1 1 d D U . . .
H4A_3 H 0.984775 0.646591 0.836776 0.049 Uiso 1 1 calc R U . . .
H4AB_3 H 0.857195 0.653577 0.789303 0.049 Uiso 1 1 calc R U . . .
O1_4 O 0.7720(11) 0.5341(11) 0.9015(7) 0.030(2) Uani 0.635(13) 1 d D U P A 1
C1_4 C 0.8272(16) 0.5981(9) 0.9624(8) 0.081(5) Uani 0.635(13) 1 d D U P A 1
H1A_4 H 0.793470 0.648884 0.938754 0.097 Uiso 0.635(13) 1 calc R U P A 1
H1AB_4 H 0.903515 0.600109 0.964874 0.097 Uiso 0.635(13) 1 calc R U P A 1
C2_4 C 0.8174(9) 0.5813(6) 1.0605(6) 0.050(3) Uani 0.635(13) 1 d D U P A 1
H2A_4 H 0.767965 0.618875 1.075998 0.060 Uiso 0.635(13) 1 calc R U P A 1
H2AB_4 H 0.888161 0.584629 1.108632 0.060 Uiso 0.635(13) 1 calc R U P A 1
C3_4 C 0.7722(13) 0.4969(8) 1.0538(10) 0.048(3) Uani 0.635(13) 1 d D U P A 1
H3A_4 H 0.726299 0.489934 1.094552 0.057 Uiso 0.635(13) 1 calc R U P A 1
H3AB_4 H 0.830475 0.457699 1.070344 0.057 Uiso 0.635(13) 1 calc R U P A 1
C4_4 C 0.7060(10) 0.4914(7) 0.9493(10) 0.034(3) Uani 0.635(13) 1 d D U P A 1
H4A_4 H 0.695751 0.436297 0.928485 0.041 Uiso 0.635(13) 1 calc R U P A 1
H4AB_4 H 0.634980 0.516436 0.937590 0.041 Uiso 0.635(13) 1 calc R U P A 1
O1_5 O 0.7904(16) 0.5422(19) 0.9041(12) 0.029(4) Uani 0.365(13) 1 d D U P A 2
C1_5 C 0.8917(11) 0.5494(10) 0.9806(8) 0.032(3) Uani 0.365(13) 1 d D U P A 2
H1A_5 H 0.907760 0.605041 0.997375 0.038 Uiso 0.365(13) 1 calc R U P A 2
H1AB_5 H 0.951715 0.526887 0.962102 0.038 Uiso 0.365(13) 1 calc R U P A 2
C2_5 C 0.8752(12) 0.5037(12) 1.0637(10) 0.045(4) Uani 0.365(13) 1 d D U P A 2
H2A_5 H 0.922605 0.523496 1.123992 0.054 Uiso 0.365(13) 1 calc R U P A 2
H2AB_5 H 0.887771 0.447059 1.058771 0.054 Uiso 0.365(13) 1 calc R U P A 2
C3_5 C 0.7561(14) 0.5213(18) 1.0520(15) 0.045(5) Uani 0.365(13) 1 d D U P A 2
H3A_5 H 0.747575 0.572796 1.078935 0.054 Uiso 0.365(13) 1 calc R U P A 2
H3AB_5 H 0.724146 0.480340 1.081628 0.054 Uiso 0.365(13) 1 calc R U P A 2
C4_5 C 0.7055(15) 0.5211(18) 0.9447(15) 0.047(6) Uani 0.365(13) 1 d D U P A 2
H4A_5 H 0.676643 0.468666 0.922965 0.056 Uiso 0.365(13) 1 calc R U P A 2
H4AB_5 H 0.646214 0.559450 0.925910 0.056 Uiso 0.365(13) 1 calc R U P A 2
O1_6 O 0.9340(16) -0.0866(14) 0.5253(11) 0.137(6) Uani 0.586(16) 1 d D U P B 1
C1_6 C 0.8834(10) -0.0848(10) 0.6015(9) 0.068(4) Uani 0.586(16) 1 d D U P B 1
H1A_6 H 0.860409 -0.137732 0.613718 0.081 Uiso 0.586(16) 1 calc R U P B 1
H1AB_6 H 0.820507 -0.049537 0.585339 0.081 Uiso 0.586(16) 1 calc R U P B 1
C2_6 C 0.9718(10) -0.0538(8) 0.6864(9) 0.057(3) Uani 0.586(16) 1 d D U P B 1
H2A_6 H 1.018583 -0.096951 0.719390 0.069 Uiso 0.586(16) 1 calc R U P B 1
H2AB_6 H 0.940664 -0.027297 0.730503 0.069 Uiso 0.586(16) 1 calc R U P B 1
C3_6 C 1.0350(9) 0.0043(7) 0.6454(9) 0.057(3) Uani 0.586(16) 1 d D U P B 1
H3A_6 H 1.110280 0.008836 0.685330 0.068 Uiso 0.586(16) 1 calc R U P B 1
H3AB_6 H 1.001310 0.056664 0.636619 0.068 Uiso 0.586(16) 1 calc R U P B 1
C4_6 C 1.0272(11) -0.0349(11) 0.5506(9) 0.069(4) Uani 0.586(16) 1 d D U P B 1
H4A_6 H 1.019560 0.005605 0.501979 0.083 Uiso 0.586(16) 1 calc R U P B 1
H4AB_6 H 1.093096 -0.065248 0.555816 0.083 Uiso 0.586(16) 1 calc R U P B 1
O1_7 O 0.936(4) -0.157(2) 0.529(3) 0.158(12) Uani 0.275(14) 1 d D U P C 2
C1_7 C 0.929(5) -0.136(3) 0.623(3) 0.162(14) Uani 0.275(14) 1 d D U P C 2
H1A_7 H 0.969443 -0.173585 0.669949 0.195 Uiso 0.275(14) 1 calc R U P C 2
H1AB_7 H 0.853143 -0.136201 0.622198 0.195 Uiso 0.275(14) 1 calc R U P C 2
C2_7 C 0.976(4) -0.053(3) 0.646(2) 0.126(11) Uani 0.275(14) 1 d D U P C 2
H2A_7 H 1.047609 -0.055290 0.693434 0.151 Uiso 0.275(14) 1 calc R U P C 2
H2AB_7 H 0.928549 -0.019373 0.668603 0.151 Uiso 0.275(14) 1 calc R U P C 2
C3_7 C 0.986(4) -0.023(2) 0.552(3) 0.104(10) Uani 0.275(14) 1 d D U P C 2
H3A_7 H 1.061549 -0.021092 0.553093 0.125 Uiso 0.275(14) 1 calc R U P C 2
H3AB_7 H 0.955030 0.030521 0.538845 0.125 Uiso 0.275(14) 1 calc R U P C 2
C4_7 C 0.921(4) -0.082(2) 0.477(2) 0.120(10) Uani 0.275(14) 1 d D U P C 2
H4A_7 H 0.843905 -0.067511 0.454251 0.144 Uiso 0.275(14) 1 calc R U P C 2
H4AB_7 H 0.949356 -0.085090 0.423726 0.144 Uiso 0.275(14) 1 calc R U P C 2
O1_8 O 1.048(3) 0.021(3) 0.719(3) 0.094(11) Uani 0.138(12) 1 d D U P D 3
C1_8 C 1.082(3) 0.007(4) 0.636(4) 0.088(11) Uani 0.138(12) 1 d D U P D 3
H1A_8 H 1.119784 -0.043937 0.639902 0.106 Uiso 0.138(12) 1 calc R U P D 3
H1AB_8 H 1.129825 0.049089 0.626926 0.106 Uiso 0.138(12) 1 calc R U P D 3
C2_8 C 0.975(5) 0.006(4) 0.555(3) 0.084(11) Uani 0.138(12) 1 d D U P D 3
H2A_8 H 0.982386 -0.020450 0.499525 0.101 Uiso 0.138(12) 1 calc R U P D 3
H2AB_8 H 0.947964 0.059994 0.538513 0.101 Uiso 0.138(12) 1 calc R U P D 3
C3_8 C 0.900(4) -0.040(4) 0.599(4) 0.089(12) Uani 0.138(12) 1 d D U P D 3
H3A_8 H 0.825628 -0.020288 0.575572 0.107 Uiso 0.138(12) 1 calc R U P D 3
H3AB_8 H 0.900317 -0.096514 0.584055 0.107 Uiso 0.138(12) 1 calc R U P D 3
C4_8 C 0.948(4) -0.026(5) 0.704(3) 0.094(12) Uani 0.138(12) 1 d D U P D 3
H4A_8 H 0.896958 0.003377 0.728398 0.113 Uiso 0.138(12) 1 calc R U P D 3
H4AB_8 H 0.965149 -0.075955 0.738107 0.113 Uiso 0.138(12) 1 calc R U P D 3
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 C5 116.8(4) . . ?
O1_2 Li1 O1_1 98.6(4) . . ?
O1_2 Li1 C3 104.1(4) . . ?
O1_1 Li1 C3 118.5(4) . . ?
O1_2 Li1 C26 117.9(4) . . ?
O1_1 Li1 C26 102.4(4) . . ?
C3 Li1 C26 114.9(4) . . ?
O1_2 Li1 Li2 131.6(4) . . ?
O1_1 Li1 Li2 129.8(4) . . ?
C3 Li1 Li2 57.5(3) . . ?
C26 Li1 Li2 57.4(3) . . ?
N1 C1 C2 122.7(4) . . ?
N1 C1 C6 113.3(4) . . ?
C2 C1 C6 124.0(4) . . ?
C1 C2 C3 123.3(4) . . ?
C1 C2 H2 118.3 . . ?
C3 C2 H2 118.3 . . ?
C28 N2 C24 115.9(4) . . ?
O1_4 Li2 O1_3 106.5(5) . . ?
O1_5 Li2 O1_3 98.9(8) . . ?
O1_4 Li2 C3 115.4(6) . . ?
O1_5 Li2 C3 119.7(8) . . ?
O1_3 Li2 C3 102.8(4) . . ?
O1_4 Li2 C26 102.8(6) . . ?
O1_5 Li2 C26 105.4(10) . . ?
O1_3 Li2 C26 116.1(4) . . ?
C3 Li2 C26 113.5(4) . . ?
O1_4 Li2 Li1 126.6(6) . . ?
O1_5 Li2 Li1 134.2(8) . . ?
O1_3 Li2 Li1 126.9(4) . . ?
C3 Li2 Li1 56.4(3) . . ?
C26 Li2 Li1 57.1(3) . . ?
C2 C3 C4 111.4(4) . . ?
C2 C3 Li1 106.3(4) . . ?
C4 C3 Li1 134.0(4) . . ?
C2 C3 Li2 137.1(4) . . ?
C4 C3 Li2 100.3(4) . . ?
Li1 C3 Li2 66.0(3) . . ?
C11 C6 C7 119.2(4) . . ?
C11 C6 C1 121.3(4) . . ?
C7 C6 C1 119.3(4) . . ?
N1 C5 C4 122.5(4) . . ?
N1 C5 C15 113.7(4) . . ?
C4 C5 C15 123.7(4) . . ?
C5 C4 C3 123.3(4) . . ?
C5 C4 H4 118.3 . . ?
C3 C4 H4 118.3 . . ?
C8 C7 C6 119.8(4) . . ?
C8 C7 C12 119.9(4) . . ?
C6 C7 C12 120.2(4) . . ?
C10 C9 C8 118.7(4) . . ?
C10 C9 C13 121.4(5) . . ?
C8 C9 C13 119.9(5) . . ?
C7 C8 C9 121.1(5) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 H8 119.4 . . ?
C9 C10 C11 121.5(5) . . ?
C9 C10 H10 119.3 . . ?
C11 C10 H10 119.3 . . ?
C9 C13 H13A 109.5 . . ?
C9 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C9 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C11 C6 119.7(5) . . ?
C10 C11 C14 120.1(4) . . ?
C6 C11 C14 120.2(4) . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C15 C16 C17 118.7(4) . . ?
C15 C16 C21 120.7(4) . . ?
C17 C16 C21 120.6(4) . . ?
C16 C15 C20 121.1(4) . . ?
C16 C15 C5 118.6(4) . . ?
C20 C15 C5 120.1(4) . . ?
C18 C19 C20 121.6(4) . . ?
C18 C19 H19 119.2 . . ?
C20 C19 H19 119.2 . . ?
C19 C18 C17 118.9(4) . . ?
C19 C18 C22 121.6(4) . . ?
C17 C18 C22 119.5(5) . . ?
C18 C17 C16 121.5(5) . . ?
C18 C17 H17 119.3 . . ?
C16 C17 H17 119.3 . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C22 H22A 109.5 . . ?
C18 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C18 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N2 C24 C25 123.0(4) . . ?
N2 C24 C29 114.3(4) . . ?
C25 C24 C29 122.7(4) . . ?
C24 C25 C26 123.6(4) . . ?
C24 C25 H25 118.2 . . ?
C26 C25 H25 118.2 . . ?
C25 C26 C27 111.0(4) . . ?
C25 C26 Li1 137.7(4) . . ?
C27 C26 Li1 101.5(4) . . ?
C25 C26 Li2 102.1(4) . . ?
C27 C26 Li2 139.1(4) . . ?
Li1 C26 Li2 65.6(3) . . ?
C28 C27 C26 123.2(4) . . ?
C28 C27 H27 118.4 . . ?
C26 C27 H27 118.4 . . ?
N2 C28 C27 123.3(4) . . ?
N2 C28 C38 113.9(4) . . ?
C27 C28 C38 122.7(4) . . ?
C30 C29 C34 120.9(4) . . ?
C30 C29 C24 118.9(4) . . ?
C34 C29 C24 120.2(4) . . ?
C29 C30 C31 119.2(5) . . ?
C29 C30 C35 121.3(4) . . ?
C31 C30 C35 119.6(5) . . ?
C32 C31 C30 121.0(5) . . ?
C32 C31 H31 119.5 . . ?
C30 C31 H31 119.5 . . ?
C31 C32 C33 118.9(5) . . ?
C31 C32 C36 120.8(5) . . ?
C33 C32 C36 120.2(6) . . ?
C32 C33 C34 121.8(5) . . ?
C32 C33 H33 119.1 . . ?
C34 C33 H33 119.1 . . ?
C29 C34 C33 118.2(5) . . ?
C29 C34 C37 122.6(4) . . ?
C33 C34 C37 119.2(5) . . ?
C30 C35 H35A 109.5 . . ?
C30 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C30 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C32 C36 H36A 109.5 . . ?
C32 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C32 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C43 C38 C39 119.2(4) . . ?
C43 C38 C28 119.8(4) . . ?
C39 C38 C28 121.0(4) . . ?
C40 C39 C38 119.6(5) . . ?
C40 C39 C44 121.0(5) . . ?
C38 C39 C44 119.3(5) . . ?
C39 C40 C41 122.1(5) . . ?
C39 C40 H40 118.9 . . ?
C41 C40 H40 118.9 . . ?
C40 C41 C42 118.1(5) . . ?
C40 C41 C45 121.2(6) . . ?
C42 C41 C45 120.7(6) . . ?
C41 C42 C43 121.0(5) . . ?
C41 C42 H42 119.5 . . ?
C43 C42 H42 119.5 . . ?
C38 C43 C42 119.9(5) . . ?
C38 C43 C46 121.0(4) . . ?
C42 C43 C46 119.1(5) . . ?
C39 C44 H44A 109.5 . . ?
C39 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C39 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C41 C45 H45A 109.5 . . ?
C41 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C41 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C15 C20 C19 118.3(4) . . ?
C15 C20 C23 120.8(4) . . ?
C19 C20 C23 120.8(4) . . ?
C4_1 O1_1 C1_1 109.6(4) . . ?
C4_1 O1_1 Li1 120.9(4) . . ?
C1_1 O1_1 Li1 114.8(4) . . ?
O1_1 C1_1 C2_1 104.6(4) . . ?
O1_1 C1_1 H1A_1 110.8 . . ?
C2_1 C1_1 H1A_1 110.8 . . ?
O1_1 C1_1 H1AB_1 110.8 . . ?
C2_1 C1_1 H1AB_1 110.8 . . ?
H1A_1 C1_1 H1AB_1 108.9 . . ?
C3_1 C2_1 C1_1 100.9(4) . . ?
C3_1 C2_1 H2A_1 111.6 . . ?
C1_1 C2_1 H2A_1 111.6 . . ?
C3_1 C2_1 H2AB_1 111.6 . . ?
C1_1 C2_1 H2AB_1 111.6 . . ?
H2A_1 C2_1 H2AB_1 109.4 . . ?
C4_1 C3_1 C2_1 102.5(4) . . ?
C4_1 C3_1 H3A_1 111.3 . . ?
C2_1 C3_1 H3A_1 111.3 . . ?
C4_1 C3_1 H3AB_1 111.3 . . ?
C2_1 C3_1 H3AB_1 111.3 . . ?
H3A_1 C3_1 H3AB_1 109.2 . . ?
O1_1 C4_1 C3_1 106.5(4) . . ?
O1_1 C4_1 H4A_1 110.4 . . ?
C3_1 C4_1 H4A_1 110.4 . . ?
O1_1 C4_1 H4AB_1 110.4 . . ?
C3_1 C4_1 H4AB_1 110.4 . . ?
H4A_1 C4_1 H4AB_1 108.6 . . ?
C4_2 O1_2 C1_2 108.1(4) . . ?
C4_2 O1_2 Li1 122.6(4) . . ?
C1_2 O1_2 Li1 115.0(4) . . ?
O1_2 C1_2 C2_2 105.9(4) . . ?
O1_2 C1_2 H1A_2 110.5 . . ?
C2_2 C1_2 H1A_2 110.5 . . ?
O1_2 C1_2 H1AB_2 110.5 . . ?
C2_2 C1_2 H1AB_2 110.5 . . ?
H1A_2 C1_2 H1AB_2 108.7 . . ?
C1_2 C2_2 C3_2 102.0(4) . . ?
C1_2 C2_2 H2A_2 111.4 . . ?
C3_2 C2_2 H2A_2 111.4 . . ?
C1_2 C2_2 H2AB_2 111.4 . . ?
C3_2 C2_2 H2AB_2 111.4 . . ?
H2A_2 C2_2 H2AB_2 109.2 . . ?
C2_2 C3_2 C4_2 101.7(4) . . ?
C2_2 C3_2 H3A_2 111.4 . . ?
C4_2 C3_2 H3A_2 111.4 . . ?
C2_2 C3_2 H3AB_2 111.4 . . ?
C4_2 C3_2 H3AB_2 111.4 . . ?
H3A_2 C3_2 H3AB_2 109.3 . . ?
O1_2 C4_2 C3_2 106.6(4) . . ?
O1_2 C4_2 H4A_2 110.4 . . ?
C3_2 C4_2 H4A_2 110.4 . . ?
O1_2 C4_2 H4AB_2 110.4 . . ?
C3_2 C4_2 H4AB_2 110.4 . . ?
H4A_2 C4_2 H4AB_2 108.6 . . ?
C4_3 O1_3 C1_3 110.0(4) . . ?
C4_3 O1_3 Li2 119.5(4) . . ?
C1_3 O1_3 Li2 120.9(4) . . ?
O1_3 C1_3 C2_3 105.3(5) . . ?
O1_3 C1_3 H1A_3 110.7 . . ?
C2_3 C1_3 H1A_3 110.7 . . ?
O1_3 C1_3 H1AB_3 110.7 . . ?
C2_3 C1_3 H1AB_3 110.7 . . ?
H1A_3 C1_3 H1AB_3 108.8 . . ?
C3_3 C2_3 C1_3 102.9(5) . . ?
C3_3 C2_3 H2A_3 111.2 . . ?
C1_3 C2_3 H2A_3 111.2 . . ?
C3_3 C2_3 H2AB_3 111.2 . . ?
C1_3 C2_3 H2AB_3 111.2 . . ?
H2A_3 C2_3 H2AB_3 109.1 . . ?
C2_3 C3_3 C4_3 102.8(5) . . ?
C2_3 C3_3 H3A_3 111.2 . . ?
C4_3 C3_3 H3A_3 111.2 . . ?
C2_3 C3_3 H3AB_3 111.2 . . ?
C4_3 C3_3 H3AB_3 111.2 . . ?
H3A_3 C3_3 H3AB_3 109.1 . . ?
O1_3 C4_3 C3_3 105.1(5) . . ?
O1_3 C4_3 H4A_3 110.7 . . ?
C3_3 C4_3 H4A_3 110.7 . . ?
O1_3 C4_3 H4AB_3 110.7 . . ?
C3_3 C4_3 H4AB_3 110.7 . . ?
H4A_3 C4_3 H4AB_3 108.8 . . ?
C1_4 O1_4 C4_4 108.3(9) . . ?
C1_4 O1_4 Li2 130.9(10) . . ?
C4_4 O1_4 Li2 119.1(11) . . ?
O1_4 C1_4 C2_4 106.7(8) . . ?
O1_4 C1_4 H1A_4 110.4 . . ?
C2_4 C1_4 H1A_4 110.4 . . ?
O1_4 C1_4 H1AB_4 110.4 . . ?
C2_4 C1_4 H1AB_4 110.4 . . ?
H1A_4 C1_4 H1AB_4 108.6 . . ?
C1_4 C2_4 C3_4 104.6(8) . . ?
C1_4 C2_4 H2A_4 110.8 . . ?
C3_4 C2_4 H2A_4 110.8 . . ?
C1_4 C2_4 H2AB_4 110.8 . . ?
C3_4 C2_4 H2AB_4 110.8 . . ?
H2A_4 C2_4 H2AB_4 108.9 . . ?
C2_4 C3_4 C4_4 101.9(8) . . ?
C2_4 C3_4 H3A_4 111.4 . . ?
C4_4 C3_4 H3A_4 111.4 . . ?
C2_4 C3_4 H3AB_4 111.4 . . ?
C4_4 C3_4 H3AB_4 111.4 . . ?
H3A_4 C3_4 H3AB_4 109.2 . . ?
O1_4 C4_4 C3_4 103.6(8) . . ?
O1_4 C4_4 H4A_4 111.0 . . ?
C3_4 C4_4 H4A_4 111.0 . . ?
O1_4 C4_4 H4AB_4 111.0 . . ?
C3_4 C4_4 H4AB_4 111.0 . . ?
H4A_4 C4_4 H4AB_4 109.0 . . ?
C4_5 O1_5 C1_5 108.1(12) . . ?
C4_5 O1_5 Li2 119.0(17) . . ?
C1_5 O1_5 Li2 116.3(17) . . ?
O1_5 C1_5 C2_5 106.0(11) . . ?
O1_5 C1_5 H1A_5 110.5 . . ?
C2_5 C1_5 H1A_5 110.5 . . ?
O1_5 C1_5 H1AB_5 110.5 . . ?
C2_5 C1_5 H1AB_5 110.5 . . ?
H1A_5 C1_5 H1AB_5 108.7 . . ?
C1_5 C2_5 C3_5 101.3(11) . . ?
C1_5 C2_5 H2A_5 111.5 . . ?
C3_5 C2_5 H2A_5 111.5 . . ?
C1_5 C2_5 H2AB_5 111.5 . . ?
C3_5 C2_5 H2AB_5 111.5 . . ?
H2A_5 C2_5 H2AB_5 109.3 . . ?
C2_5 C3_5 C4_5 102.4(12) . . ?
C2_5 C3_5 H3A_5 111.3 . . ?
C4_5 C3_5 H3A_5 111.3 . . ?
C2_5 C3_5 H3AB_5 111.3 . . ?
C4_5 C3_5 H3AB_5 111.3 . . ?
H3A_5 C3_5 H3AB_5 109.2 . . ?
O1_5 C4_5 C3_5 107.3(12) . . ?
O1_5 C4_5 H4A_5 110.3 . . ?
C3_5 C4_5 H4A_5 110.3 . . ?
O1_5 C4_5 H4AB_5 110.3 . . ?
C3_5 C4_5 H4AB_5 110.3 . . ?
H4A_5 C4_5 H4AB_5 108.5 . . ?
C4_6 O1_6 C1_6 108.6(11) . . ?
O1_6 C1_6 C2_6 104.4(9) . . ?
O1_6 C1_6 H1A_6 110.9 . . ?
C2_6 C1_6 H1A_6 110.9 . . ?
O1_6 C1_6 H1AB_6 110.9 . . ?
C2_6 C1_6 H1AB_6 110.9 . . ?
H1A_6 C1_6 H1AB_6 108.9 . . ?
C1_6 C2_6 C3_6 104.5(9) . . ?
C1_6 C2_6 H2A_6 110.9 . . ?
C3_6 C2_6 H2A_6 110.9 . . ?
C1_6 C2_6 H2AB_6 110.9 . . ?
C3_6 C2_6 H2AB_6 110.9 . . ?
H2A_6 C2_6 H2AB_6 108.9 . . ?
C2_6 C3_6 C4_6 101.5(9) . . ?
C2_6 C3_6 H3A_6 111.5 . . ?
C4_6 C3_6 H3A_6 111.5 . . ?
C2_6 C3_6 H3AB_6 111.5 . . ?
C4_6 C3_6 H3AB_6 111.5 . . ?
H3A_6 C3_6 H3AB_6 109.3 . . ?
O1_6 C4_6 C3_6 108.3(9) . . ?
O1_6 C4_6 H4A_6 110.0 . . ?
C3_6 C4_6 H4A_6 110.0 . . ?
O1_6 C4_6 H4AB_6 110.0 . . ?
C3_6 C4_6 H4AB_6 110.0 . . ?
H4A_6 C4_6 H4AB_6 108.4 . . ?
C1_7 O1_7 C4_7 104.2(18) . . ?
O1_7 C1_7 C2_7 107.7(16) . . ?
O1_7 C1_7 H1A_7 110.2 . . ?
C2_7 C1_7 H1A_7 110.2 . . ?
O1_7 C1_7 H1AB_7 110.2 . . ?
C2_7 C1_7 H1AB_7 110.2 . . ?
H1A_7 C1_7 H1AB_7 108.5 . . ?
C1_7 C2_7 C3_7 104.1(13) . . ?
C1_7 C2_7 H2A_7 110.9 . . ?
C3_7 C2_7 H2A_7 110.9 . . ?
C1_7 C2_7 H2AB_7 110.9 . . ?
C3_7 C2_7 H2AB_7 110.9 . . ?
H2A_7 C2_7 H2AB_7 109.0 . . ?
C2_7 C3_7 C4_7 105.1(14) . . ?
C2_7 C3_7 H3A_7 110.7 . . ?
C4_7 C3_7 H3A_7 110.7 . . ?
C2_7 C3_7 H3AB_7 110.7 . . ?
C4_7 C3_7 H3AB_7 110.7 . . ?
H3A_7 C3_7 H3AB_7 108.8 . . ?
O1_7 C4_7 C3_7 103.1(17) . . ?
O1_7 C4_7 H4A_7 111.1 . . ?
C3_7 C4_7 H4A_7 111.1 . . ?
O1_7 C4_7 H4AB_7 111.1 . . ?
C3_7 C4_7 H4AB_7 111.1 . . ?
H4A_7 C4_7 H4AB_7 109.1 . . ?
C1_8 O1_8 C4_8 105.9(19) . . ?
O1_8 C1_8 C2_8 102.7(18) . . ?
O1_8 C1_8 H1A_8 111.2 . . ?
C2_8 C1_8 H1A_8 111.2 . . ?
O1_8 C1_8 H1AB_8 111.2 . . ?
C2_8 C1_8 H1AB_8 111.2 . . ?
H1A_8 C1_8 H1AB_8 109.1 . . ?
C1_8 C2_8 C3_8 102.5(17) . . ?
C1_8 C2_8 H2A_8 111.3 . . ?
C3_8 C2_8 H2A_8 111.3 . . ?
C1_8 C2_8 H2AB_8 111.3 . . ?
C3_8 C2_8 H2AB_8 111.3 . . ?
H2A_8 C2_8 H2AB_8 109.2 . . ?
C4_8 C3_8 C2_8 103.7(15) . . ?
C4_8 C3_8 H3A_8 111.0 . . ?
C2_8 C3_8 H3A_8 111.0 . . ?
C4_8 C3_8 H3AB_8 111.0 . . ?
C2_8 C3_8 H3AB_8 111.0 . . ?
H3A_8 C3_8 H3AB_8 109.0 . . ?
O1_8 C4_8 C3_8 107.5(14) . . ?
O1_8 C4_8 H4A_8 110.2 . . ?
C3_8 C4_8 H4A_8 110.2 . . ?
O1_8 C4_8 H4AB_8 110.2 . . ?
C3_8 C4_8 H4AB_8 110.2 . . ?
H4A_8 C4_8 H4AB_8 108.5 . . ?
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
N1 C1 1.342(6) . ?
N1 C5 1.353(6) . ?
Li1 O1_2 1.963(8) . ?
Li1 O1_1 1.966(8) . ?
Li1 C3 2.225(9) . ?
Li1 C26 2.249(8) . ?
Li1 Li2 2.439(11) . ?
C1 C2 1.407(6) . ?
C1 C6 1.499(6) . ?
C2 C3 1.414(6) . ?
C2 H2 0.9300 . ?
N2 C28 1.353(6) . ?
N2 C24 1.354(6) . ?
Li2 O1_4 1.967(16) . ?
Li2 O1_5 1.97(2) . ?
Li2 O1_3 1.995(9) . ?
Li2 C3 2.253(9) . ?
Li2 C26 2.256(10) . ?
C3 C4 1.423(6) . ?
C6 C11 1.407(7) . ?
C6 C7 1.419(6) . ?
C5 C4 1.401(6) . ?
C5 C15 1.512(6) . ?
C4 H4 0.9300 . ?
C7 C8 1.398(6) . ?
C7 C12 1.511(7) . ?
C9 C10 1.398(7) . ?
C9 C8 1.399(7) . ?
C9 C13 1.520(7) . ?
C8 H8 0.9300 . ?
C10 C11 1.400(7) . ?
C10 H10 0.9300 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C11 C14 1.523(7) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C16 C15 1.397(7) . ?
C16 C17 1.406(6) . ?
C16 C21 1.507(7) . ?
C15 C20 1.400(7) . ?
C19 C18 1.386(7) . ?
C19 C20 1.414(6) . ?
C19 H19 0.9300 . ?
C18 C17 1.387(7) . ?
C18 C22 1.515(6) . ?
C17 H17 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C20 1.506(7) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C25 1.398(6) . ?
C24 C29 1.518(6) . ?
C25 C26 1.419(6) . ?
C25 H25 0.9300 . ?
C26 C27 1.427(6) . ?
C27 C28 1.395(6) . ?
C27 H27 0.9300 . ?
C28 C38 1.501(6) . ?
C29 C30 1.395(7) . ?
C29 C34 1.397(7) . ?
C30 C31 1.406(7) . ?
C30 C35 1.513(7) . ?
C31 C32 1.386(8) . ?
C31 H31 0.9300 . ?
C32 C33 1.386(8) . ?
C32 C36 1.530(7) . ?
C33 C34 1.407(7) . ?
C33 H33 0.9300 . ?
C34 C37 1.519(8) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 C43 1.398(7) . ?
C38 C39 1.406(7) . ?
C39 C40 1.381(8) . ?
C39 C44 1.505(8) . ?
C40 C41 1.391(9) . ?
C40 H40 0.9300 . ?
C41 C42 1.391(9) . ?
C41 C45 1.519(8) . ?
C42 C43 1.403(7) . ?
C42 H42 0.9300 . ?
C43 C46 1.515(7) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
O1_1 C4_1 1.437(6) . ?
O1_1 C1_1 1.458(6) . ?
C1_1 C2_1 1.532(7) . ?
C1_1 H1A_1 0.9700 . ?
C1_1 H1AB_1 0.9700 . ?
C2_1 C3_1 1.531(8) . ?
C2_1 H2A_1 0.9700 . ?
C2_1 H2AB_1 0.9700 . ?
C3_1 C4_1 1.521(7) . ?
C3_1 H3A_1 0.9700 . ?
C3_1 H3AB_1 0.9700 . ?
C4_1 H4A_1 0.9700 . ?
C4_1 H4AB_1 0.9700 . ?
O1_2 C4_2 1.445(6) . ?
O1_2 C1_2 1.455(5) . ?
C1_2 C2_2 1.507(7) . ?
C1_2 H1A_2 0.9700 . ?
C1_2 H1AB_2 0.9700 . ?
C2_2 C3_2 1.511(7) . ?
C2_2 H2A_2 0.9700 . ?
C2_2 H2AB_2 0.9700 . ?
C3_2 C4_2 1.520(7) . ?
C3_2 H3A_2 0.9700 . ?
C3_2 H3AB_2 0.9700 . ?
C4_2 H4A_2 0.9700 . ?
C4_2 H4AB_2 0.9700 . ?
O1_3 C4_3 1.447(6) . ?
O1_3 C1_3 1.449(6) . ?
C1_3 C2_3 1.510(7) . ?
C1_3 H1A_3 0.9700 . ?
C1_3 H1AB_3 0.9700 . ?
C2_3 C3_3 1.508(9) . ?
C2_3 H2A_3 0.9700 . ?
C2_3 H2AB_3 0.9700 . ?
C3_3 C4_3 1.510(8) . ?
C3_3 H3A_3 0.9700 . ?
C3_3 H3AB_3 0.9700 . ?
C4_3 H4A_3 0.9700 . ?
C4_3 H4AB_3 0.9700 . ?
O1_4 C1_4 1.440(13) . ?
O1_4 C4_4 1.447(10) . ?
C1_4 C2_4 1.518(11) . ?
C1_4 H1A_4 0.9700 . ?
C1_4 H1AB_4 0.9700 . ?
C2_4 C3_4 1.519(12) . ?
C2_4 H2A_4 0.9700 . ?
C2_4 H2AB_4 0.9700 . ?
C3_4 C4_4 1.520(11) . ?
C3_4 H3A_4 0.9700 . ?
C3_4 H3AB_4 0.9700 . ?
C4_4 H4A_4 0.9700 . ?
C4_4 H4AB_4 0.9700 . ?
O1_5 C4_5 1.440(13) . ?
O1_5 C1_5 1.444(13) . ?
C1_5 C2_5 1.515(12) . ?
C1_5 H1A_5 0.9700 . ?
C1_5 H1AB_5 0.9700 . ?
C2_5 C3_5 1.515(14) . ?
C2_5 H2A_5 0.9700 . ?
C2_5 H2AB_5 0.9700 . ?
C3_5 C4_5 1.517(13) . ?
C3_5 H3A_5 0.9700 . ?
C3_5 H3AB_5 0.9700 . ?
C4_5 H4A_5 0.9700 . ?
C4_5 H4AB_5 0.9700 . ?
O1_6 C4_6 1.432(13) . ?
O1_6 C1_6 1.461(12) . ?
C1_6 C2_6 1.503(13) . ?
C1_6 H1A_6 0.9700 . ?
C1_6 H1AB_6 0.9700 . ?
C2_6 C3_6 1.507(11) . ?
C2_6 H2A_6 0.9700 . ?
C2_6 H2AB_6 0.9700 . ?
C3_6 C4_6 1.521(12) . ?
C3_6 H3A_6 0.9700 . ?
C3_6 H3AB_6 0.9700 . ?
C4_6 H4A_6 0.9700 . ?
C4_6 H4AB_6 0.9700 . ?
O1_7 C1_7 1.454(15) . ?
O1_7 C4_7 1.459(15) . ?
C1_7 C2_7 1.510(15) . ?
C1_7 H1A_7 0.9700 . ?
C1_7 H1AB_7 0.9700 . ?
C2_7 C3_7 1.512(15) . ?
C2_7 H2A_7 0.9700 . ?
C2_7 H2AB_7 0.9700 . ?
C3_7 C4_7 1.532(15) . ?
C3_7 H3A_7 0.9700 . ?
C3_7 H3AB_7 0.9700 . ?
C4_7 H4A_7 0.9700 . ?
C4_7 H4AB_7 0.9700 . ?
O1_8 C1_8 1.446(15) . ?
O1_8 C4_8 1.451(15) . ?
C1_8 C2_8 1.517(15) . ?
C1_8 H1A_8 0.9700 . ?
C1_8 H1AB_8 0.9700 . ?
C2_8 C3_8 1.519(15) . ?
C2_8 H2A_8 0.9700 . ?
C2_8 H2AB_8 0.9700 . ?
C3_8 C4_8 1.513(15) . ?
C3_8 H3A_8 0.9700 . ?
C3_8 H3AB_8 0.9700 . ?
C4_8 H4A_8 0.9700 . ?
C4_8 H4AB_8 0.9700 . ?
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
C5 N1 C1 C2 -1.1(6) . . . . ?
C5 N1 C1 C6 179.9(4) . . . . ?
N1 C1 C2 C3 0.9(7) . . . . ?
C6 C1 C2 C3 179.8(4) . . . . ?
C1 C2 C3 C4 -0.2(6) . . . . ?
C1 C2 C3 Li1 152.9(4) . . . . ?
C1 C2 C3 Li2 -135.0(5) . . . . ?
N1 C1 C6 C11 103.4(5) . . . . ?
C2 C1 C6 C11 -75.6(6) . . . . ?
N1 C1 C6 C7 -72.9(5) . . . . ?
C2 C1 C6 C7 108.1(5) . . . . ?
C1 N1 C5 C4 0.6(6) . . . . ?
C1 N1 C5 C15 177.9(4) . . . . ?
N1 C5 C4 C3 0.0(7) . . . . ?
C15 C5 C4 C3 -176.9(4) . . . . ?
C2 C3 C4 C5 -0.3(6) . . . . ?
Li1 C3 C4 C5 -143.1(5) . . . . ?
Li2 C3 C4 C5 150.3(4) . . . . ?
C11 C6 C7 C8 0.0(7) . . . . ?
C1 C6 C7 C8 176.4(4) . . . . ?
C11 C6 C7 C12 -178.7(5) . . . . ?
C1 C6 C7 C12 -2.3(7) . . . . ?
C6 C7 C8 C9 -1.4(8) . . . . ?
C12 C7 C8 C9 177.3(5) . . . . ?
C10 C9 C8 C7 1.7(8) . . . . ?
C13 C9 C8 C7 -177.3(5) . . . . ?
C8 C9 C10 C11 -0.5(8) . . . . ?
C13 C9 C10 C11 178.4(6) . . . . ?
C9 C10 C11 C6 -0.9(8) . . . . ?
C9 C10 C11 C14 -178.0(5) . . . . ?
C7 C6 C11 C10 1.1(7) . . . . ?
C1 C6 C11 C10 -175.2(5) . . . . ?
C7 C6 C11 C14 178.3(5) . . . . ?
C1 C6 C11 C14 2.0(7) . . . . ?
C17 C16 C15 C20 -0.6(7) . . . . ?
C21 C16 C15 C20 179.9(4) . . . . ?
C17 C16 C15 C5 173.6(4) . . . . ?
C21 C16 C15 C5 -5.9(6) . . . . ?
N1 C5 C15 C16 -82.7(5) . . . . ?
C4 C5 C15 C16 94.5(5) . . . . ?
N1 C5 C15 C20 91.5(5) . . . . ?
C4 C5 C15 C20 -91.3(6) . . . . ?
C20 C19 C18 C17 -1.5(7) . . . . ?
C20 C19 C18 C22 177.6(4) . . . . ?
C19 C18 C17 C16 0.8(7) . . . . ?
C22 C18 C17 C16 -178.4(4) . . . . ?
C15 C16 C17 C18 0.2(7) . . . . ?
C21 C16 C17 C18 179.8(4) . . . . ?
C28 N2 C24 C25 0.7(7) . . . . ?
C28 N2 C24 C29 179.4(4) . . . . ?
N2 C24 C25 C26 -1.6(7) . . . . ?
C29 C24 C25 C26 179.8(4) . . . . ?
C24 C25 C26 C27 0.9(6) . . . . ?
C24 C25 C26 Li1 -136.7(5) . . . . ?
C24 C25 C26 Li2 156.5(4) . . . . ?
C25 C26 C27 C28 0.6(6) . . . . ?
Li1 C26 C27 C28 153.0(4) . . . . ?
Li2 C26 C27 C28 -141.2(5) . . . . ?
C24 N2 C28 C27 0.9(6) . . . . ?
C24 N2 C28 C38 -178.3(4) . . . . ?
C26 C27 C28 N2 -1.6(7) . . . . ?
C26 C27 C28 C38 177.5(4) . . . . ?
N2 C24 C29 C30 -66.8(6) . . . . ?
C25 C24 C29 C30 111.9(5) . . . . ?
N2 C24 C29 C34 113.0(5) . . . . ?
C25 C24 C29 C34 -68.3(7) . . . . ?
C34 C29 C30 C31 0.1(8) . . . . ?
C24 C29 C30 C31 179.9(4) . . . . ?
C34 C29 C30 C35 179.3(5) . . . . ?
C24 C29 C30 C35 -0.9(7) . . . . ?
C29 C30 C31 C32 -1.6(8) . . . . ?
C35 C30 C31 C32 179.2(5) . . . . ?
C30 C31 C32 C33 1.9(10) . . . . ?
C30 C31 C32 C36 179.9(6) . . . . ?
C31 C32 C33 C34 -0.8(11) . . . . ?
C36 C32 C33 C34 -178.8(7) . . . . ?
C30 C29 C34 C33 1.0(9) . . . . ?
C24 C29 C34 C33 -178.8(5) . . . . ?
C30 C29 C34 C37 -179.5(6) . . . . ?
C24 C29 C34 C37 0.7(9) . . . . ?
C32 C33 C34 C29 -0.6(10) . . . . ?
C32 C33 C34 C37 179.9(7) . . . . ?
N2 C28 C38 C43 100.5(5) . . . . ?
C27 C28 C38 C43 -78.6(6) . . . . ?
N2 C28 C38 C39 -77.2(6) . . . . ?
C27 C28 C38 C39 103.6(5) . . . . ?
C43 C38 C39 C40 -1.9(7) . . . . ?
C28 C38 C39 C40 175.8(5) . . . . ?
C43 C38 C39 C44 176.4(5) . . . . ?
C28 C38 C39 C44 -5.8(7) . . . . ?
C38 C39 C40 C41 1.6(8) . . . . ?
C44 C39 C40 C41 -176.7(6) . . . . ?
C39 C40 C41 C42 0.1(9) . . . . ?
C39 C40 C41 C45 178.7(6) . . . . ?
C40 C41 C42 C43 -1.5(8) . . . . ?
C45 C41 C42 C43 179.9(5) . . . . ?
C39 C38 C43 C42 0.6(7) . . . . ?
C28 C38 C43 C42 -177.2(4) . . . . ?
C39 C38 C43 C46 178.1(5) . . . . ?
C28 C38 C43 C46 0.2(7) . . . . ?
C41 C42 C43 C38 1.1(7) . . . . ?
C41 C42 C43 C46 -176.4(5) . . . . ?
C16 C15 C20 C19 -0.1(7) . . . . ?
C5 C15 C20 C19 -174.2(4) . . . . ?
C16 C15 C20 C23 176.5(5) . . . . ?
C5 C15 C20 C23 2.4(7) . . . . ?
C18 C19 C20 C15 1.2(7) . . . . ?
C18 C19 C20 C23 -175.4(5) . . . . ?
C4_1 O1_1 C1_1 C2_1 19.9(6) . . . . ?
Li1 O1_1 C1_1 C2_1 -119.9(4) . . . . ?
O1_1 C1_1 C2_1 C3_1 -36.1(5) . . . . ?
C1_1 C2_1 C3_1 C4_1 38.5(5) . . . . ?
C1_1 O1_1 C4_1 C3_1 5.1(6) . . . . ?
Li1 O1_1 C4_1 C3_1 142.0(4) . . . . ?
C2_1 C3_1 C4_1 O1_1 -27.8(5) . . . . ?
C4_2 O1_2 C1_2 C2_2 15.6(6) . . . . ?
Li1 O1_2 C1_2 C2_2 -125.5(5) . . . . ?
O1_2 C1_2 C2_2 C3_2 -34.2(6) . . . . ?
C1_2 C2_2 C3_2 C4_2 38.7(7) . . . . ?
C1_2 O1_2 C4_2 C3_2 9.5(7) . . . . ?
Li1 O1_2 C4_2 C3_2 147.0(5) . . . . ?
C2_2 C3_2 C4_2 O1_2 -30.4(7) . . . . ?
C4_3 O1_3 C1_3 C2_3 10.3(6) . . . . ?
Li2 O1_3 C1_3 C2_3 156.3(5) . . . . ?
O1_3 C1_3 C2_3 C3_3 -29.6(6) . . . . ?
C1_3 C2_3 C3_3 C4_3 37.2(6) . . . . ?
C1_3 O1_3 C4_3 C3_3 13.3(7) . . . . ?
Li2 O1_3 C4_3 C3_3 -133.2(5) . . . . ?
C2_3 C3_3 C4_3 O1_3 -31.4(7) . . . . ?
C4_4 O1_4 C1_4 C2_4 15(2) . . . . ?
Li2 O1_4 C1_4 C2_4 -150.0(13) . . . . ?
O1_4 C1_4 C2_4 C3_4 10.2(18) . . . . ?
C1_4 C2_4 C3_4 C4_4 -29.4(14) . . . . ?
C1_4 O1_4 C4_4 C3_4 -33.6(17) . . . . ?
Li2 O1_4 C4_4 C3_4 133.2(11) . . . . ?
C2_4 C3_4 C4_4 O1_4 38.4(14) . . . . ?
C4_5 O1_5 C1_5 C2_5 20(3) . . . . ?
Li2 O1_5 C1_5 C2_5 -116.9(16) . . . . ?
O1_5 C1_5 C2_5 C3_5 -36(2) . . . . ?
C1_5 C2_5 C3_5 C4_5 37(2) . . . . ?
C1_5 O1_5 C4_5 C3_5 4(3) . . . . ?
Li2 O1_5 C4_5 C3_5 139.8(19) . . . . ?
C2_5 C3_5 C4_5 O1_5 -26(3) . . . . ?
C4_6 O1_6 C1_6 C2_6 -20(2) . . . . ?
O1_6 C1_6 C2_6 C3_6 33.9(17) . . . . ?
C1_6 C2_6 C3_6 C4_6 -34.1(14) . . . . ?
C1_6 O1_6 C4_6 C3_6 -2(2) . . . . ?
C2_6 C3_6 C4_6 O1_6 22.6(19) . . . . ?
C4_7 O1_7 C1_7 C2_7 -34(5) . . . . ?
O1_7 C1_7 C2_7 C3_7 13(6) . . . . ?
C1_7 C2_7 C3_7 C4_7 12(5) . . . . ?
C1_7 O1_7 C4_7 C3_7 40(4) . . . . ?
C2_7 C3_7 C4_7 O1_7 -32(5) . . . . ?
C4_8 O1_8 C1_8 C2_8 39(5) . . . . ?
O1_8 C1_8 C2_8 C3_8 -41(5) . . . . ?
C1_8 C2_8 C3_8 C4_8 27(6) . . . . ?
C1_8 O1_8 C4_8 C3_8 -22(6) . . . . ?
C2_8 C3_8 C4_8 O1_8 -4(7) . . . . ?
