#------------------------------------------------------------------------------
#$Date: 2021-03-18 06:32:14 +0100 (jue 18 de mar de 2021) $
#$Revision: 263110 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/24/7242418.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_7242418
loop_
_publ_author_name
'Santoro, Orlando'
'Elsegood, Mark R. J.'
'Teat, Simon J.'
'Yamato, Takehiko'
'Redshaw, Carl'
_publ_section_title
;
 Lithium calix[4]arenes: structural studies and use in the ring opening
 polymerization of cyclic esters
;
_journal_issue                   19
_journal_name_full               'RSC Advances'
_journal_page_first              11304
_journal_page_last               11317
_journal_paper_doi               10.1039/D1RA00175B
_journal_volume                  11
_journal_year                    2021
_chemical_formula_moiety         'C34 H30 Li5 N3 O5, 2(C2 H3 N)'
_chemical_formula_sum            'C38 H36 Li5 N5 O5'
_chemical_formula_weight         677.42
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-03-03 deposited with the CCDC.	2021-03-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.332(8)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.011(7)
_cell_length_b                   10.480(6)
_cell_length_c                   13.837(8)
_cell_measurement_reflns_used    795
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      19.27
_cell_measurement_theta_min      2.51
_cell_volume                     1745.2(17)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX 2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS (Sheldrick, 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type
'Bruker APEX 2 CCD area detector diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1985
_diffrn_reflns_av_unetI/netI     0.3669
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            20601
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.488
_diffrn_reflns_theta_min         1.591
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_T_min  0.974
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS v2008/2, Sheldrick, G.M., (2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             708
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: acetonitrile'
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.400
_refine_diff_density_min         -0.522
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         6965
_refine_ls_number_restraints     165
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.2977
_refine_ls_R_factor_gt           0.1148
_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)+0.5609P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2025
_refine_ls_wR_factor_ref         0.2760
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2595
_reflns_number_total             6965
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ra00175b2.cif
_cod_data_source_block           8
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               7242418
_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   0.974
_shelx_estimated_absorpt_t_max   0.997
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-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
Li1 Li 0.0281(12) 0.1319(13) 0.6803(11) 0.030(4) Uani 1 1 d . . . . .
Li2 Li 0.0118(12) 0.1264(12) 0.4934(9) 0.022(3) Uani 1 1 d . . . . .
Li3 Li 0.2177(16) 0.250000 0.6471(19) 0.035(5) Uani 1 2 d S T P A .
O4 O -0.0487(6) 0.250000 0.5624(6) 0.0197(17) Uani 1 2 d S T P . .
H4 H -0.126(8) 0.250000 0.539(8) 0.024 Uiso 1 2 d S U P . .
O1 O 0.1270(6) 0.250000 0.4985(5) 0.023(2) Uani 1 2 d S T P . .
O2 O 0.0900(4) 0.4948(4) 0.6088(4) 0.0219(11) Uani 1 1 d . . . . .
O3 O 0.1467(6) 0.250000 0.7428(6) 0.0201(18) Uani 1 2 d S T P . .
C1 C 0.2003(10) 0.250000 0.4499(8) 0.022(3) Uani 1 2 d S T P . .
C2 C 0.2401(7) 0.3674(7) 0.4254(6) 0.023(2) Uani 1 1 d . . . . .
C3 C 0.3093(8) 0.3651(7) 0.3712(6) 0.029(2) Uani 1 1 d . . . . .
H3 H 0.334224 0.443548 0.353447 0.035 Uiso 1 1 calc R U . . .
C4 C 0.3443(10) 0.250000 0.3411(9) 0.028(3) Uani 1 2 d S T P . .
H4A H 0.390261 0.250000 0.301752 0.034 Uiso 1 2 calc R U P . .
C5 C 0.2032(7) 0.4920(7) 0.4595(6) 0.024(2) Uani 1 1 d . . . . .
H5A H 0.121729 0.489387 0.440394 0.029 Uiso 1 1 calc R U . . .
H5B H 0.219560 0.563632 0.420985 0.029 Uiso 1 1 calc R U . . .
C6 C 0.2007(6) 0.5101(6) 0.6458(7) 0.0216(16) Uani 1 1 d . . . . .
C7 C 0.2598(7) 0.5172(7) 0.5766(6) 0.024(2) Uani 1 1 d . . . . .
C8 C 0.3736(8) 0.5448(7) 0.6156(7) 0.034(2) Uani 1 1 d . . . . .
H8 H 0.410084 0.551880 0.567946 0.041 Uiso 1 1 calc R U . . .
C9 C 0.4351(6) 0.5623(6) 0.7218(7) 0.0310(19) Uani 1 1 d . . . . .
H9 H 0.511910 0.583053 0.747332 0.037 Uiso 1 1 calc R U . . .
C10 C 0.3778(7) 0.5477(7) 0.7895(6) 0.026(2) Uani 1 1 d . . . . .
H10 H 0.417949 0.557704 0.862513 0.032 Uiso 1 1 calc R U . . .
C11 C 0.2658(7) 0.5196(8) 0.7542(6) 0.024(2) Uani 1 1 d . . . . .
C12 C 0.2188(7) 0.4943(7) 0.8384(6) 0.025(2) Uani 1 1 d . . . . .
H12A H 0.136616 0.494736 0.805617 0.030 Uiso 1 1 calc R U . . .
H12B H 0.241715 0.564497 0.890135 0.030 Uiso 1 1 calc R U . . .
C13 C 0.2181(10) 0.250000 0.8418(9) 0.024(3) Uani 1 2 d S T P . .
C14 C 0.2574(7) 0.3662(7) 0.8961(6) 0.024(2) Uani 1 1 d . . . . .
C15 C 0.3317(7) 0.3647(8) 0.9983(7) 0.030(2) Uani 1 1 d . . . . .
H15 H 0.356772 0.443496 1.033286 0.036 Uiso 1 1 calc R U . . .
C16 C 0.3716(10) 0.250000 1.0527(11) 0.041(4) Uani 1 2 d S T P . .
H16 H 0.423314 0.250000 1.123073 0.049 Uiso 1 2 calc R U P . .
N1 N -0.0525(6) 0.0760(6) 0.7768(6) 0.0372(19) Uani 1 1 d . . . . .
C17 C -0.0968(8) 0.0415(8) 0.8283(7) 0.035(2) Uani 1 1 d . . . . .
C18 C -0.1517(9) -0.0063(9) 0.8961(7) 0.059(3) Uani 1 1 d . . . . .
H18A H -0.227076 -0.034686 0.853079 0.089 Uiso 1 1 calc R U . . .
H18B H -0.155516 0.061994 0.942994 0.089 Uiso 1 1 calc R U . . .
H18C H -0.109285 -0.078206 0.937512 0.089 Uiso 1 1 calc R U . . .
N2 N 0.3839(9) 0.250000 0.7093(11) 0.057(3) Uani 1 2 d DS TU P . .
C19 C 0.4558(14) 0.250000 0.8028(13) 0.042(4) Uani 0.854(13) 2 d DS TU P A 1
C20 C 0.5570(14) 0.250000 0.9138(15) 0.071(5) Uani 0.854(13) 2 d DS TU P A 1
H20A H 0.555(7) 0.174(4) 0.954(6) 0.106 Uiso 0.427(7) 1 d D U P A 1
H20B H 0.555(7) 0.326(4) 0.954(6) 0.106 Uiso 0.427(7) 1 d D U P A 1
H20C H 0.628(4) 0.250000 0.905(8) 0.106 Uiso 0.854(13) 2 d DS U P A 1
C19X C 0.454(7) 0.250000 0.656(7) 0.059(10) Uani 0.146(13) 2 d DS TU P A 2
C20X C 0.5380(14) 0.250000 0.5871(13) 0.071(4) Uani 0.146(13) 2 d DS TU P A 2
N3X N 0.482(6) 0.250000 0.939(7) 0.076(14) Uani 0.146(13) 2 d DS TU P A 2
C21X C 0.5570(14) 0.250000 0.9138(15) 0.071(5) Uani 0.146(13) 2 d DS TU P A 2
C22X C 0.655(6) 0.250000 0.892(10) 0.074(14) Uani 0.146(13) 2 d DS TU P A 2
N3 N 0.6975(14) 0.250000 0.7681(15) 0.107(7) Uani 0.854(13) 2 d DS TU P A 1
C21 C 0.6285(15) 0.250000 0.6835(16) 0.060(5) Uani 0.854(13) 2 d DS TU P A 1
C22 C 0.5380(14) 0.250000 0.5871(13) 0.071(4) Uani 0.854(13) 2 d DS TU P A 1
H22A H 0.478781 0.195658 0.591889 0.107 Uiso 0.427(7) 1 calc R U P A 1
H22B H 0.561853 0.217048 0.532725 0.107 Uiso 0.427(7) 1 calc R U P A 1
H22C H 0.510140 0.337294 0.569555 0.107 Uiso 0.427(7) 1 calc R U P A 1
N4 N -0.0519(13) 0.250000 0.0608(12) 0.082(5) Uani 1 2 d S T P . .
C23 C -0.0490(13) 0.250000 0.1470(12) 0.050(4) Uani 1 2 d S T P . .
C24 C -0.0440(12) 0.250000 0.2522(11) 0.049(4) Uani 1 2 d S T P . .
H24A H 0.012536 0.310992 0.294003 0.074 Uiso 0.5 1 calc R U P . .
H24B H -0.024589 0.164372 0.282093 0.074 Uiso 0.5 1 calc R U P . .
H24C H -0.116499 0.274636 0.252607 0.074 Uiso 0.5 1 calc R U P . .
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
O3 Li1 O4 92.1(6) . . ?
O3 Li1 O2 104.3(7) . 4_565 ?
O4 Li1 O2 100.3(7) . 4_565 ?
O3 Li1 N1 114.2(7) . . ?
O4 Li1 N1 119.1(8) . . ?
O2 Li1 N1 122.0(7) 4_565 . ?
O4 Li2 O1 89.4(5) . . ?
O4 Li2 O2 102.1(6) . 4_565 ?
O1 Li2 O2 104.0(7) . 4_565 ?
O4 Li2 O2 120.6(7) . 2_546 ?
O1 Li2 O2 138.7(7) . 2_546 ?
O2 Li2 O2 97.0(5) 4_565 2_546 ?
O3 Li3 O1 118.8(10) . . ?
O3 Li3 N2 115.9(13) . . ?
O1 Li3 N2 125.3(13) . . ?
O3 Li3 C1 148.4(11) . . ?
O1 Li3 C1 29.6(5) . . ?
N2 Li3 C1 95.7(10) . . ?
O3 Li3 C13 27.1(5) . . ?
O1 Li3 C13 145.9(10) . . ?
N2 Li3 C13 88.8(10) . . ?
C1 Li3 C13 175.5(9) . . ?
O3 Li3 C6 86.8(5) . . ?
O1 Li3 C6 88.7(5) . . ?
N2 Li3 C6 94.3(4) . . ?
C1 Li3 C6 91.0(6) . . ?
C13 Li3 C6 88.6(6) . . ?
O3 Li3 C6 86.8(5) . 4_565 ?
O1 Li3 C6 88.7(5) . 4_565 ?
N2 Li3 C6 94.3(4) . 4_565 ?
C1 Li3 C6 91.0(6) . 4_565 ?
C13 Li3 C6 88.6(6) . 4_565 ?
C6 Li3 C6 171.0(9) . 4_565 ?
Li2 O4 Li2 83.5(8) . 4_565 ?
Li2 O4 Li1 130.3(6) . 4_565 ?
Li2 O4 Li1 79.5(5) 4_565 4_565 ?
Li2 O4 Li1 79.5(5) . . ?
Li2 O4 Li1 130.3(6) 4_565 . ?
Li1 O4 Li1 77.0(9) 4_565 . ?
Li2 O4 H4 114(5) . . ?
Li2 O4 H4 114(5) 4_565 . ?
Li1 O4 H4 115(5) 4_565 . ?
Li1 O4 H4 115(5) . . ?
C1 O1 Li3 105.4(9) . . ?
C1 O1 Li2 130.7(5) . 4_565 ?
Li3 O1 Li2 100.8(6) . 4_565 ?
C1 O1 Li2 130.7(5) . . ?
Li3 O1 Li2 100.8(6) . . ?
Li2 O1 Li2 82.6(9) 4_565 . ?
C6 O2 Li2 122.0(6) . 4_565 ?
C6 O2 Li1 117.8(6) . 4_565 ?
Li2 O2 Li1 78.1(5) 4_565 4_565 ?
C6 O2 Li2 120.0(6) . 2_556 ?
Li2 O2 Li2 83.0(5) 4_565 2_556 ?
Li1 O2 Li2 120.6(7) 4_565 2_556 ?
C13 O3 Li3 112.7(10) . . ?
C13 O3 Li1 126.5(6) . . ?
Li3 O3 Li1 102.1(7) . . ?
C13 O3 Li1 126.5(6) . 4_565 ?
Li3 O3 Li1 102.1(7) . 4_565 ?
Li1 O3 Li1 80.8(8) . 4_565 ?
O1 C1 C2 120.3(6) . . ?
O1 C1 C2 120.3(6) . 4_565 ?
C2 C1 C2 119.4(11) . 4_565 ?
O1 C1 Li3 45.0(6) . . ?
C2 C1 Li3 110.4(6) . . ?
C2 C1 Li3 110.4(6) 4_565 . ?
C3 C2 C1 119.2(8) . . ?
C3 C2 C5 122.2(7) . . ?
C1 C2 C5 118.6(8) . . ?
C2 C3 C4 122.0(8) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 H3 119.0 . . ?
C3 C4 C3 118.0(12) . 4_565 ?
C3 C4 H4A 121.0 . . ?
C3 C4 H4A 121.0 4_565 . ?
C2 C5 C7 113.3(7) . . ?
C2 C5 H5A 108.9 . . ?
C7 C5 H5A 108.9 . . ?
C2 C5 H5B 108.9 . . ?
C7 C5 H5B 108.9 . . ?
H5A C5 H5B 107.7 . . ?
O2 C6 C11 122.3(8) . . ?
O2 C6 C7 121.3(8) . . ?
C11 C6 C7 116.4(7) . . ?
O2 C6 Li3 87.5(5) . . ?
C11 C6 Li3 92.8(7) . . ?
C7 C6 Li3 89.7(7) . . ?
C8 C7 C6 120.6(8) . . ?
C8 C7 C5 117.2(8) . . ?
C6 C7 C5 122.2(8) . . ?
C9 C8 C7 122.2(8) . . ?
C9 C8 H8 118.9 . . ?
C7 C8 H8 118.9 . . ?
C8 C9 C10 116.8(7) . . ?
C8 C9 H9 121.6 . . ?
C10 C9 H9 121.6 . . ?
C11 C10 C9 122.7(8) . . ?
C11 C10 H10 118.6 . . ?
C9 C10 H10 118.6 . . ?
C10 C11 C6 121.0(8) . . ?
C10 C11 C12 116.1(7) . . ?
C6 C11 C12 122.9(8) . . ?
C11 C12 C14 113.5(7) . . ?
C11 C12 H12A 108.9 . . ?
C14 C12 H12A 108.9 . . ?
C11 C12 H12B 108.9 . . ?
C14 C12 H12B 108.9 . . ?
H12A C12 H12B 107.7 . . ?
O3 C13 C14 121.0(5) . 4_565 ?
O3 C13 C14 121.0(5) . . ?
C14 C13 C14 118.1(11) 4_565 . ?
C14 C13 Li3 113.1(6) 4_565 . ?
C14 C13 Li3 113.1(6) . . ?
C15 C14 C13 120.3(8) . . ?
C15 C14 C12 120.2(7) . . ?
C13 C14 C12 119.4(7) . . ?
C14 C15 C16 122.1(9) . . ?
C14 C15 H15 119.0 . . ?
C16 C15 H15 119.0 . . ?
C15 C16 C15 117.2(12) 4_565 . ?
C15 C16 H16 121.4 4_565 . ?
C15 C16 H16 121.4 . . ?
C17 N1 Li1 177.8(8) . . ?
N1 C17 C18 178.3(10) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C19 N2 Li3 133.9(15) . . ?
C19X N2 Li3 127(5) . . ?
N2 C19 C20 173.1(16) . . ?
C19 C20 H20A 111(6) . . ?
C19 C20 H20B 111(6) . . ?
H20A C20 H20B 109(7) . . ?
C19 C20 H20C 110(6) . . ?
H20A C20 H20C 108(6) . . ?
H20B C20 H20C 108(7) . . ?
N2 C19X C20X 179(8) . . ?
N2 C19X H22A 145(9) . 4_565 ?
H22A C20X H22B 109.5 4_565 4_565 ?
H22A C20X H22C 109.5 4_565 4_565 ?
H22B C20X H22C 109.5 4_565 4_565 ?
N3X C21X C22X 175(7) . . ?
H20A C21X H20B 109(7) 4_565 4_565 ?
N3 C21 C22 174(2) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C22 H22A 109.5(16) . 4_565 ?
C21 C22 H22B 109(6) . 4_565 ?
H22A C22 H22B 109.5 4_565 4_565 ?
C21 C22 H22C 109(3) . 4_565 ?
H22A C22 H22C 109.5 4_565 4_565 ?
H22B C22 H22C 109.5 4_565 4_565 ?
N4 C23 C24 179.3(18) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C24 H24A 109(2) . 4_565 ?
C23 C24 H24B 109.5(10) . 4_565 ?
H24A C24 H24B 109.5 4_565 4_565 ?
C23 C24 H24C 109.5(13) . 4_565 ?
H24A C24 H24C 109.5 4_565 4_565 ?
H24B C24 H24C 109.5 4_565 4_565 ?
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 O3 1.910(16) . ?
Li1 O4 1.988(14) . ?
Li1 O2 1.999(15) 4_565 ?
Li1 N1 2.071(16) . ?
Li2 O4 1.944(14) . ?
Li2 O1 1.961(14) . ?
Li2 O2 1.991(14) 4_565 ?
Li2 O2 2.058(13) 2_546 ?
Li3 O3 1.88(2) . ?
Li3 O1 1.94(2) . ?
Li3 N2 2.00(2) . ?
Li3 C1 2.65(3) . ?
Li3 C13 2.69(3) . ?
Li3 C6 2.734(6) . ?
Li3 C6 2.734(6) 4_565 ?
O4 H4 0.93(10) . ?
O1 C1 1.359(14) . ?
O2 C6 1.343(8) . ?
O3 C13 1.331(13) . ?
C1 C2 1.426(10) . ?
C1 C2 1.426(10) 4_565 ?
C2 C3 1.373(11) . ?
C2 C5 1.527(10) . ?
C3 C4 1.407(10) . ?
C3 H3 0.9500 . ?
C4 H4A 0.9500 . ?
C5 C7 1.527(10) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C11 1.418(11) . ?
C6 C7 1.439(12) . ?
C7 C8 1.400(11) . ?
C8 C9 1.393(11) . ?
C8 H8 0.9500 . ?
C9 C10 1.410(12) . ?
C9 H9 0.9500 . ?
C10 C11 1.382(10) . ?
C10 H10 0.9500 . ?
C11 C12 1.532(11) . ?
C12 C14 1.545(10) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.420(10) 4_565 ?
C13 C14 1.420(10) . ?
C14 C15 1.378(11) . ?
C15 C16 1.408(10) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
N1 C17 1.133(10) . ?
C17 C18 1.466(12) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
N2 C19 1.277(18) . ?
N2 C19X 1.38(3) . ?
C19 C20 1.60(2) . ?
C20 H20A 0.978(14) . ?
C20 H20B 0.978(14) . ?
C20 H20C 0.985(14) . ?
C19X C20X 1.70(3) . ?
C19X H22A 1.19(7) 4_565 ?
C20X H22A 0.98(15) 4_565 ?
C20X H22B 0.98(11) 4_565 ?
C20X H22C 0.980(10) 4_565 ?
N3X C21X 1.16(3) . ?
C21X C22X 1.42(3) . ?
N3 C21 1.17(2) . ?
C21 C22 1.40(2) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C22 H22A 0.98(15) 4_565 ?
C22 H22B 0.98(11) 4_565 ?
C22 H22C 0.980(10) 4_565 ?
N4 C23 1.179(18) . ?
C23 C24 1.433(19) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C24 H24A 0.98(10) 4_565 ?
C24 H24B 0.98(5) 4_565 ?
C24 H24C 0.98(5) 4_565 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C18 H18B N4 0.98 2.59 3.442(13) 146.0 1_556 yes
C20 H20C N3 0.985(14) 2.38(7) 3.19(3) 140(8) . yes
C22 H22A N2 0.98 2.45 3.075(19) 121.1 . yes
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 Li3 O3 C13 180.000(5) . . . . ?
N2 Li3 O3 C13 0.000(6) . . . . ?
C1 Li3 O3 C13 180.000(6) . . . . ?
C6 Li3 O3 C13 -93.2(4) . . . . ?
C6 Li3 O3 C13 93.2(4) 4_565 . . . ?
O1 Li3 O3 Li1 41.5(4) . . . . ?
N2 Li3 O3 Li1 -138.5(4) . . . . ?
C1 Li3 O3 Li1 41.5(4) . . . . ?
C13 Li3 O3 Li1 -138.5(4) . . . . ?
C6 Li3 O3 Li1 128.3(6) . . . . ?
C6 Li3 O3 Li1 -45.3(7) 4_565 . . . ?
O1 Li3 O3 Li1 -41.5(4) . . . 4_565 ?
N2 Li3 O3 Li1 138.5(4) . . . 4_565 ?
C1 Li3 O3 Li1 -41.5(4) . . . 4_565 ?
C13 Li3 O3 Li1 138.5(5) . . . 4_565 ?
C6 Li3 O3 Li1 45.3(7) . . . 4_565 ?
C6 Li3 O3 Li1 -128.3(6) 4_565 . . 4_565 ?
Li3 O1 C1 C2 -89.2(9) . . . . ?
Li2 O1 C1 C2 30.3(14) 4_565 . . . ?
Li2 O1 C1 C2 151.3(8) . . . . ?
Li3 O1 C1 C2 89.2(9) . . . 4_565 ?
Li2 O1 C1 C2 -151.3(8) 4_565 . . 4_565 ?
Li2 O1 C1 C2 -30.3(14) . . . 4_565 ?
Li2 O1 C1 Li3 119.5(8) 4_565 . . . ?
Li2 O1 C1 Li3 -119.5(8) . . . . ?
O1 C1 C2 C3 -176.5(9) . . . . ?
C2 C1 C2 C3 5.1(15) 4_565 . . . ?
Li3 C1 C2 C3 134.6(8) . . . . ?
O1 C1 C2 C5 3.0(13) . . . . ?
C2 C1 C2 C5 -175.5(6) 4_565 . . . ?
Li3 C1 C2 C5 -46.0(10) . . . . ?
C1 C2 C3 C4 -1.5(13) . . . . ?
C5 C2 C3 C4 179.1(8) . . . . ?
C2 C3 C4 C3 -2.0(16) . . . 4_565 ?
C3 C2 C5 C7 -106.4(9) . . . . ?
C1 C2 C5 C7 74.2(10) . . . . ?
Li2 O2 C6 C11 -137.4(7) 4_565 . . . ?
Li1 O2 C6 C11 -44.3(9) 4_565 . . . ?
Li2 O2 C6 C11 121.5(7) 2_556 . . . ?
Li2 O2 C6 C7 42.3(9) 4_565 . . . ?
Li1 O2 C6 C7 135.5(7) 4_565 . . . ?
Li2 O2 C6 C7 -58.8(8) 2_556 . . . ?
Li2 O2 C6 Li3 -45.7(8) 4_565 . . . ?
Li1 O2 C6 Li3 47.4(8) 4_565 . . . ?
Li2 O2 C6 Li3 -146.8(7) 2_556 . . . ?
O2 C6 C7 C8 174.1(6) . . . . ?
C11 C6 C7 C8 -6.1(9) . . . . ?
Li3 C6 C7 C8 -99.0(8) . . . . ?
O2 C6 C7 C5 -7.5(10) . . . . ?
C11 C6 C7 C5 172.2(7) . . . . ?
Li3 C6 C7 C5 79.3(8) . . . . ?
C2 C5 C7 C8 68.8(9) . . . . ?
C2 C5 C7 C6 -109.6(9) . . . . ?
C6 C7 C8 C9 2.1(12) . . . . ?
C5 C7 C8 C9 -176.3(7) . . . . ?
C7 C8 C9 C10 1.5(11) . . . . ?
C8 C9 C10 C11 -1.0(11) . . . . ?
C9 C10 C11 C6 -3.2(12) . . . . ?
C9 C10 C11 C12 174.3(7) . . . . ?
O2 C6 C11 C10 -173.6(7) . . . . ?
C7 C6 C11 C10 6.6(9) . . . . ?
Li3 C6 C11 C10 97.6(8) . . . . ?
O2 C6 C11 C12 9.0(11) . . . . ?
C7 C6 C11 C12 -170.8(8) . . . . ?
Li3 C6 C11 C12 -79.7(9) . . . . ?
C10 C11 C12 C14 -71.3(9) . . . . ?
C6 C11 C12 C14 106.2(9) . . . . ?
Li3 O3 C13 C14 -89.9(9) . . . 4_565 ?
Li1 O3 C13 C14 36.4(15) . . . 4_565 ?
Li1 O3 C13 C14 143.8(9) 4_565 . . 4_565 ?
Li3 O3 C13 C14 89.9(9) . . . . ?
Li1 O3 C13 C14 -143.8(9) . . . . ?
Li1 O3 C13 C14 -36.4(15) 4_565 . . . ?
Li1 O3 C13 Li3 126.3(8) . . . . ?
Li1 O3 C13 Li3 -126.3(8) 4_565 . . . ?
O3 C13 C14 C15 -179.7(10) . . . . ?
C14 C13 C14 C15 0.2(16) 4_565 . . . ?
Li3 C13 C14 C15 -135.2(9) . . . . ?
O3 C13 C14 C12 -1.5(14) . . . . ?
C14 C13 C14 C12 178.3(6) 4_565 . . . ?
Li3 C13 C14 C12 43.0(11) . . . . ?
C11 C12 C14 C15 108.9(9) . . . . ?
C11 C12 C14 C13 -69.3(10) . . . . ?
C13 C14 C15 C16 0.2(15) . . . . ?
C12 C14 C15 C16 -178.0(10) . . . . ?
C14 C15 C16 C15 0(2) . . . 4_565 ?
