#------------------------------------------------------------------------------
#$Date: 2025-08-21 22:04:39 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301851 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/52/7055237.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_7055237
loop_
_publ_author_name
'Castillo, Maximiliano'
'Metta-Magaña, Alejandro J.'
'Fortier, Skye'
_publ_section_title
;
 Isolation of gravimetrically quantifiable alkali metal arenides using
 18-crown-6
;
_journal_issue                   3
_journal_name_full               'New J. Chem.'
_journal_page_first              1923
_journal_paper_doi               10.1039/C5NJ02841H
_journal_volume                  40
_journal_year                    2016
_chemical_formula_moiety         'C16 H34 Li O8, 1.5 (C20 H12)'
_chemical_formula_sum            'C46 H52 Li O8'
_chemical_formula_weight         739.81
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2015-10-13 deposited with the CCDC.
2015-12-15 downloaded from the CCDC.
;
_cell_angle_alpha                104.2740(10)
_cell_angle_beta                 99.6340(10)
_cell_angle_gamma                97.9080(10)
_cell_formula_units_Z            2
_cell_length_a                   8.3174(5)
_cell_length_b                   12.2288(8)
_cell_length_c                   20.1448(13)
_cell_measurement_reflns_used    1980
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.12
_cell_measurement_theta_min      2.356
_cell_volume                     1923.1(2)
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0646
_diffrn_reflns_av_unetI/netI     0.1125
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            22988
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.396
_diffrn_reflns_theta_min         1.067
_diffrn_source                   'fine-focus tube'
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6717
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_description       block
_exptl_crystal_F_000             790
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.333
_refine_diff_density_min         -0.246
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     498
_refine_ls_number_reflns         9534
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.976
_refine_ls_R_factor_all          0.1440
_refine_ls_R_factor_gt           0.0635
_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)+(0.0536P)²+0.3369P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1123
_refine_ls_wR_factor_ref         0.1438
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5153
_reflns_number_total             9534
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5nj02841h2.cif
_cod_data_source_block           1027SF_0mS_a
_cod_depositor_comments
'Adding full bibliography for 7055227--7055237.cif.'
_cod_database_code               7055237
_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.
;
_shelxl_version_number           2014/6
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
Li1 Li 0.4433(5) 0.5787(3) 0.76413(19) 0.0221(9) Uani 1 1 d . .
O1 O 0.3881(2) 0.70013(13) 0.71163(8) 0.0218(4) Uani 1 1 d . .
O2 O 0.6224(2) 0.72135(13) 0.82624(7) 0.0205(4) Uani 1 1 d . .
O3 O 0.52626(19) 0.52428(13) 0.85183(7) 0.0185(4) Uani 1 1 d . .
O4 O 0.3371(2) 0.41718(13) 0.93254(7) 0.0203(4) Uani 1 1 d . .
O5 O 0.0430(2) 0.50277(13) 0.86877(8) 0.0236(4) Uani 1 1 d . .
O6 O 0.1855(2) 0.66925(13) 0.80540(8) 0.0220(4) Uani 1 1 d . .
O7 O 0.5920(2) 0.51406(14) 0.69905(8) 0.0248(4) Uani 1 1 d . .
O8 O 0.2833(2) 0.43260(13) 0.70566(7) 0.0237(4) Uani 1 1 d . .
C1 C 0.5161(3) 0.8006(2) 0.73682(12) 0.0261(6) Uani 1 1 d . .
H1A H 0.4715 0.8671 0.7267 0.031 Uiso 1 1 calc R U
H1B H 0.6083 0.7890 0.7121 0.031 Uiso 1 1 calc R U
C2 C 0.5810(3) 0.8257(2) 0.81474(12) 0.0280(6) Uani 1 1 d . .
H2A H 0.6803 0.8878 0.8305 0.034 Uiso 1 1 calc R U
H2B H 0.4951 0.8498 0.8408 0.034 Uiso 1 1 calc R U
C3 C 0.6482(3) 0.7204(2) 0.89768(11) 0.0224(6) Uani 1 1 d . .
H3A H 0.5524 0.7415 0.9178 0.027 Uiso 1 1 calc R U
H3B H 0.7494 0.7761 0.9252 0.027 Uiso 1 1 calc R U
C4 C 0.6672(3) 0.60109(19) 0.89960(11) 0.0212(5) Uani 1 1 d . .
H4A H 0.7711 0.5837 0.8853 0.025 Uiso 1 1 calc R U
H4B H 0.6711 0.5932 0.9476 0.025 Uiso 1 1 calc R U
C5 C 0.5244(3) 0.40597(19) 0.85067(11) 0.0212(5) Uani 1 1 d . .
H5A H 0.6342 0.3870 0.8451 0.025 Uiso 1 1 calc R U
H5B H 0.4405 0.3563 0.8097 0.025 Uiso 1 1 calc R U
C6 C 0.4851(3) 0.3806(2) 0.91665(11) 0.0208(5) Uani 1 1 d . .
H6A H 0.4729 0.2969 0.9109 0.025 Uiso 1 1 calc R U
H6B H 0.5791 0.4197 0.9564 0.025 Uiso 1 1 calc R U
C7 C 0.1870(3) 0.3474(2) 0.88894(12) 0.0251(6) Uani 1 1 d . .
H7A H 0.1661 0.2735 0.9008 0.030 Uiso 1 1 calc R U
H7B H 0.1959 0.3309 0.8392 0.030 Uiso 1 1 calc R U
C8 C 0.0473(3) 0.4106(2) 0.90036(13) 0.0274(6) Uani 1 1 d . .
H8A H -0.0590 0.3553 0.8815 0.033 Uiso 1 1 calc R U
H8B H 0.0563 0.4415 0.9514 0.033 Uiso 1 1 calc R U
C9 C 0.1596(3) 0.60522(19) 0.90680(11) 0.0211(5) Uani 1 1 d . .
H9A H 0.2742 0.5905 0.9087 0.025 Uiso 1 1 calc R U
H9B H 0.1430 0.6303 0.9554 0.025 Uiso 1 1 calc R U
C10 C 0.1345(3) 0.6969(2) 0.87077(11) 0.0224(6) Uani 1 1 d . .
H10A H 0.0159 0.7034 0.8627 0.027 Uiso 1 1 calc R U
H10B H 0.2002 0.7718 0.9008 0.027 Uiso 1 1 calc R U
C11 C 0.1633(3) 0.7552(2) 0.76971(12) 0.0241(6) Uani 1 1 d . .
H11A H 0.2282 0.8307 0.7990 0.029 Uiso 1 1 calc R U
H11B H 0.0447 0.7613 0.7600 0.029 Uiso 1 1 calc R U
C12 C 0.2220(3) 0.7210(2) 0.70217(12) 0.0255(6) Uani 1 1 d . .
H12A H 0.1466 0.6506 0.6711 0.031 Uiso 1 1 calc R U
H12B H 0.2153 0.7827 0.6785 0.031 Uiso 1 1 calc R U
C13 C 0.5217(3) 0.3978(2) 0.66153(12) 0.0258(6) Uani 1 1 d . .
H13A H 0.5479 0.3462 0.6911 0.031 Uiso 1 1 calc R U
H13B H 0.5671 0.3749 0.6188 0.031 Uiso 1 1 calc R U
C14 C 0.3393(3) 0.3898(2) 0.64236(11) 0.0275(6) Uani 1 1 d . .
H14A H 0.3127 0.4361 0.6095 0.033 Uiso 1 1 calc R U
H14B H 0.2841 0.3090 0.6194 0.033 Uiso 1 1 calc R U
C15 C 0.7680(3) 0.5313(3) 0.71861(13) 0.0350(7) Uani 1 1 d . .
H15A H 0.7990 0.4821 0.7485 0.052 Uiso 1 1 calc R U
H15B H 0.8119 0.6120 0.7444 0.052 Uiso 1 1 calc R U
H15C H 0.8142 0.5117 0.6765 0.052 Uiso 1 1 calc R U
C16 C 0.1116(3) 0.3940(2) 0.69875(13) 0.0329(7) Uani 1 1 d . .
H16A H 0.0493 0.4151 0.6595 0.049 Uiso 1 1 calc R U
H16B H 0.0776 0.4298 0.7420 0.049 Uiso 1 1 calc R U
H16C H 0.0890 0.3103 0.6899 0.049 Uiso 1 1 calc R U
C17 C 0.5550(3) 0.11499(18) 0.74117(11) 0.0148(5) Uani 1 1 d . .
C18 C 0.7010(3) 0.14165(19) 0.71748(11) 0.0196(5) Uani 1 1 d . .
H18 H 0.8048 0.1596 0.7496 0.023 Uiso 1 1 calc R U
C19 C 0.6978(3) 0.14247(19) 0.64839(11) 0.0214(5) Uani 1 1 d . .
H19 H 0.7990 0.1603 0.6339 0.026 Uiso 1 1 calc R U
C20 C 0.5493(3) 0.11768(19) 0.60069(11) 0.0210(5) Uani 1 1 d . .
H20 H 0.5492 0.1167 0.5534 0.025 Uiso 1 1 calc R U
C21 C 0.3974(3) 0.09372(19) 0.62117(11) 0.0188(5) Uani 1 1 d . .
C22 C 0.2439(3) 0.0728(2) 0.57385(11) 0.0229(6) Uani 1 1 d . .
H22 H 0.2419 0.0735 0.5267 0.028 Uiso 1 1 calc R U
C23 C 0.0969(3) 0.0514(2) 0.59537(11) 0.0243(6) Uani 1 1 d . .
H23 H -0.0055 0.0391 0.5631 0.029 Uiso 1 1 calc R U
C24 C 0.0964(3) 0.04764(19) 0.66364(11) 0.0202(5) Uani 1 1 d . .
H24 H -0.0067 0.0321 0.6771 0.024 Uiso 1 1 calc R U
C25 C 0.2446(3) 0.06617(18) 0.71336(10) 0.0156(5) Uani 1 1 d . .
C26 C 0.2459(3) 0.06023(18) 0.78457(10) 0.0149(5) Uani 1 1 d . .
C27 C 0.0982(3) 0.03290(18) 0.80797(11) 0.0187(5) Uani 1 1 d . .
H27 H -0.0057 0.0186 0.7764 0.022 Uiso 1 1 calc R U
C28 C 0.1019(3) 0.02656(19) 0.87595(11) 0.0194(5) Uani 1 1 d . .
H28 H 0.0006 0.0079 0.8901 0.023 Uiso 1 1 calc R U
C29 C 0.2507(3) 0.04693(18) 0.92348(11) 0.0185(5) Uani 1 1 d . .
H29 H 0.2507 0.0416 0.9697 0.022 Uiso 1 1 calc R U
C30 C 0.4028(3) 0.07569(18) 0.90377(11) 0.0165(5) Uani 1 1 d . .
C31 C 0.5571(3) 0.10027(18) 0.95178(11) 0.0176(5) Uani 1 1 d . .
H31 H 0.5594 0.0975 0.9986 0.021 Uiso 1 1 calc R U
C32 C 0.7039(3) 0.12816(18) 0.93137(11) 0.0187(5) Uani 1 1 d . .
H32 H 0.8059 0.1445 0.9644 0.022 Uiso 1 1 calc R U
C33 C 0.7051(3) 0.13274(18) 0.86321(11) 0.0173(5) Uani 1 1 d . .
H33 H 0.8080 0.1511 0.8503 0.021 Uiso 1 1 calc R U
C34 C 0.5553(3) 0.11045(18) 0.81268(11) 0.0157(5) Uani 1 1 d . .
C35 C 0.3989(3) 0.09150(18) 0.69265(10) 0.0155(5) Uani 1 1 d . .
C36 C 0.4018(3) 0.08188(18) 0.83298(10) 0.0141(5) Uani 1 1 d . .
C37 C 0.6565(3) 0.5769(2) 0.53360(11) 0.0211(6) Uani 1 1 d . .
C38 C 0.8043(3) 0.6533(2) 0.56466(12) 0.0268(6) Uani 1 1 d . .
H38 H 0.9051 0.6248 0.5682 0.032 Uiso 1 1 calc R U
C39 C 0.8100(4) 0.7711(2) 0.59106(12) 0.0329(7) Uani 1 1 d . .
H39 H 0.9138 0.8209 0.6123 0.039 Uiso 1 1 calc R U
C40 C 0.6679(4) 0.8146(2) 0.58652(12) 0.0303(7) Uani 1 1 d . .
H40 H 0.6730 0.8948 0.6047 0.036 Uiso 1 1 calc R U
C41 C 0.5127(3) 0.7416(2) 0.55498(11) 0.0244(6) Uani 1 1 d . .
C42 C 0.3641(3) 0.7856(2) 0.54869(12) 0.0290(6) Uani 1 1 d . .
H42 H 0.3674 0.8654 0.5674 0.035 Uiso 1 1 calc R U
C43 C 0.2157(4) 0.7142(2) 0.51585(13) 0.0308(6) Uani 1 1 d . .
H43 H 0.1169 0.7449 0.5112 0.037 Uiso 1 1 calc R U
C44 C 0.2084(3) 0.5963(2) 0.48911(12) 0.0275(6) Uani 1 1 d . .
H44 H 0.1040 0.5482 0.4665 0.033 Uiso 1 1 calc R U
C45 C 0.3492(3) 0.5477(2) 0.49468(11) 0.0205(5) Uani 1 1 d . .
C46 C 0.5064(3) 0.6212(2) 0.52789(11) 0.0215(6) 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 0.0033 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'
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_3
O8 Li1 O7 81.49(15) .
O8 Li1 O1 103.63(18) .
O7 Li1 O1 93.59(17) .
O8 Li1 O3 98.78(18) .
O7 Li1 O3 101.29(19) .
O1 Li1 O3 154.7(2) .
O8 Li1 O2 175.4(2) .
O7 Li1 O2 95.85(18) .
O1 Li1 O2 80.20(15) .
O3 Li1 O2 78.02(14) .
C12 O1 C1 115.49(18) .
C12 O1 Li1 117.85(18) .
C1 O1 Li1 110.01(17) .
C3 O2 C2 113.91(17) .
C3 O2 Li1 110.20(17) .
C2 O2 Li1 111.10(17) .
C4 O3 C5 113.06(17) .
C4 O3 Li1 113.53(17) .
C5 O3 Li1 124.12(16) .
C7 O4 C6 114.94(17) .
C8 O5 C9 114.25(17) .
C10 O6 C11 111.15(17) .
C15 O7 C13 111.73(19) .
C15 O7 Li1 124.23(17) .
C13 O7 Li1 109.91(17) .
C16 O8 C14 112.46(17) .
C16 O8 Li1 133.01(18) .
C14 O8 Li1 108.60(18) .
O1 C1 C2 110.91(19) .
O1 C1 H1A 109.5 .
C2 C1 H1A 109.5 .
O1 C1 H1B 109.5 .
C2 C1 H1B 109.5 .
H1A C1 H1B 108.0 .
O2 C2 C1 106.22(18) .
O2 C2 H2A 110.5 .
C1 C2 H2A 110.5 .
O2 C2 H2B 110.5 .
C1 C2 H2B 110.5 .
H2A C2 H2B 108.7 .
O2 C3 C4 107.17(17) .
O2 C3 H3A 110.3 .
C4 C3 H3A 110.3 .
O2 C3 H3B 110.3 .
C4 C3 H3B 110.3 .
H3A C3 H3B 108.5 .
O3 C4 C3 107.02(18) .
O3 C4 H4A 110.3 .
C3 C4 H4A 110.3 .
O3 C4 H4B 110.3 .
C3 C4 H4B 110.3 .
H4A C4 H4B 108.6 .
O3 C5 C6 112.46(17) .
O3 C5 H5A 109.1 .
C6 C5 H5A 109.1 .
O3 C5 H5B 109.1 .
C6 C5 H5B 109.1 .
H5A C5 H5B 107.8 .
O4 C6 C5 112.49(19) .
O4 C6 H6A 109.1 .
C5 C6 H6A 109.1 .
O4 C6 H6B 109.1 .
C5 C6 H6B 109.1 .
H6A C6 H6B 107.8 .
O4 C7 C8 108.53(19) .
O4 C7 H7A 110.0 .
C8 C7 H7A 110.0 .
O4 C7 H7B 110.0 .
C8 C7 H7B 110.0 .
H7A C7 H7B 108.4 .
O5 C8 C7 114.4(2) .
O5 C8 H8A 108.6 .
C7 C8 H8A 108.6 .
O5 C8 H8B 108.6 .
C7 C8 H8B 108.6 .
H8A C8 H8B 107.6 .
O5 C9 C10 108.79(18) .
O5 C9 H9A 109.9 .
C10 C9 H9A 109.9 .
O5 C9 H9B 109.9 .
C10 C9 H9B 109.9 .
H9A C9 H9B 108.3 .
O6 C10 C9 109.75(18) .
O6 C10 H10A 109.7 .
C9 C10 H10A 109.7 .
O6 C10 H10B 109.7 .
C9 C10 H10B 109.7 .
H10A C10 H10B 108.2 .
O6 C11 C12 107.95(19) .
O6 C11 H11A 110.1 .
C12 C11 H11A 110.1 .
O6 C11 H11B 110.1 .
C12 C11 H11B 110.1 .
H11A C11 H11B 108.4 .
O1 C12 C11 113.34(19) .
O1 C12 H12A 108.9 .
C11 C12 H12A 108.9 .
O1 C12 H12B 108.9 .
C11 C12 H12B 108.9 .
H12A C12 H12B 107.7 .
O7 C13 C14 107.35(19) .
O7 C13 H13A 110.2 .
C14 C13 H13A 110.2 .
O7 C13 H13B 110.2 .
C14 C13 H13B 110.2 .
H13A C13 H13B 108.5 .
O8 C14 C13 107.52(18) .
O8 C14 H14A 110.2 .
C13 C14 H14A 110.2 .
O8 C14 H14B 110.2 .
C13 C14 H14B 110.2 .
H14A C14 H14B 108.5 .
O7 C15 H15A 109.5 .
O7 C15 H15B 109.5 .
H15A C15 H15B 109.5 .
O7 C15 H15C 109.5 .
H15A C15 H15C 109.5 .
H15B C15 H15C 109.5 .
O8 C16 H16A 109.5 .
O8 C16 H16B 109.5 .
H16A C16 H16B 109.5 .
O8 C16 H16C 109.5 .
H16A C16 H16C 109.5 .
H16B C16 H16C 109.5 .
C18 C17 C35 118.40(19) .
C18 C17 C34 122.9(2) .
C35 C17 C34 118.7(2) .
C19 C18 C17 121.8(2) .
C19 C18 H18 119.1 .
C17 C18 H18 119.1 .
C20 C19 C18 120.6(2) .
C20 C19 H19 119.7 .
C18 C19 H19 119.7 .
C19 C20 C21 120.8(2) .
C19 C20 H20 119.6 .
C21 C20 H20 119.6 .
C20 C21 C22 121.7(2) .
C20 C21 C35 119.2(2) .
C22 C21 C35 119.2(2) .
C23 C22 C21 120.6(2) .
C23 C22 H22 119.7 .
C21 C22 H22 119.7 .
C22 C23 C24 120.9(2) .
C22 C23 H23 119.6 .
C24 C23 H23 119.6 .
C23 C24 C25 121.6(2) .
C23 C24 H24 119.2 .
C25 C24 H24 119.2 .
C24 C25 C35 118.5(2) .
C24 C25 C26 122.1(2) .
C35 C25 C26 119.4(2) .
C27 C26 C36 118.53(19) .
C27 C26 C25 122.3(2) .
C36 C26 C25 119.2(2) .
C28 C27 C26 121.5(2) .
C28 C27 H27 119.3 .
C26 C27 H27 119.3 .
C29 C28 C27 121.0(2) .
C29 C28 H28 119.5 .
C27 C28 H28 119.5 .
C28 C29 C30 120.5(2) .
C28 C29 H29 119.8 .
C30 C29 H29 119.8 .
C29 C30 C31 121.9(2) .
C29 C30 C36 119.4(2) .
C31 C30 C36 118.7(2) .
C32 C31 C30 120.8(2) .
C32 C31 H31 119.6 .
C30 C31 H31 119.6 .
C31 C32 C33 121.1(2) .
C31 C32 H32 119.5 .
C33 C32 H32 119.5 .
C32 C33 C34 121.1(2) .
C32 C33 H33 119.5 .
C34 C33 H33 119.5 .
C33 C34 C36 118.61(19) .
C33 C34 C17 121.6(2) .
C36 C34 C17 119.80(19) .
C25 C35 C17 121.61(19) .
C25 C35 C21 119.2(2) .
C17 C35 C21 119.2(2) .
C34 C36 C26 121.25(19) .
C34 C36 C30 119.6(2) .
C26 C36 C30 119.1(2) .
C38 C37 C46 118.3(2) .
C38 C37 C45 122.0(2) 2_666
C46 C37 C45 119.7(2) 2_666
C37 C38 C39 122.1(3) .
C37 C38 H38 118.9 .
C39 C38 H38 118.9 .
C40 C39 C38 120.4(2) .
C40 C39 H39 119.8 .
C38 C39 H39 119.8 .
C39 C40 C41 120.5(2) .
C39 C40 H40 119.8 .
C41 C40 H40 119.8 .
C40 C41 C42 121.3(2) .
C40 C41 C46 119.3(2) .
C42 C41 C46 119.5(2) .
C43 C42 C41 120.5(2) .
C43 C42 H42 119.8 .
C41 C42 H42 119.8 .
C42 C43 C44 120.5(3) .
C42 C43 H43 119.8 .
C44 C43 H43 119.8 .
C45 C44 C43 121.8(2) .
C45 C44 H44 119.1 .
C43 C44 H44 119.1 .
C44 C45 C46 118.7(2) .
C44 C45 C37 122.4(2) 2_666
C46 C45 C37 118.9(2) 2_666
C37 C46 C41 119.5(2) .
C37 C46 C45 121.4(2) .
C41 C46 C45 119.1(2) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Li1 O8 2.034(4) .
Li1 O7 2.043(4) .
Li1 O1 2.082(4) .
Li1 O3 2.083(4) .
Li1 O2 2.100(4) .
O1 C12 1.429(3) .
O1 C1 1.433(3) .
O2 C3 1.422(2) .
O2 C2 1.429(3) .
O3 C4 1.434(3) .
O3 C5 1.439(3) .
O4 C7 1.424(3) .
O4 C6 1.425(3) .
O5 C8 1.427(3) .
O5 C9 1.429(3) .
O6 C10 1.427(3) .
O6 C11 1.427(3) .
O7 C15 1.422(3) .
O7 C13 1.424(3) .
O8 C16 1.413(3) .
O8 C14 1.433(3) .
C1 C2 1.511(3) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 C4 1.498(3) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 C6 1.514(3) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 C8 1.500(3) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 C10 1.498(3) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 C12 1.504(3) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 C14 1.484(3) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 C18 1.404(3) .
C17 C35 1.434(3) .
C17 C34 1.455(3) .
C18 C19 1.390(3) .
C18 H18 0.9500 .
C19 C20 1.378(3) .
C19 H19 0.9500 .
C20 C21 1.408(3) .
C20 H20 0.9500 .
C21 C22 1.409(3) .
C21 C35 1.445(3) .
C22 C23 1.378(3) .
C22 H22 0.9500 .
C23 C24 1.388(3) .
C23 H23 0.9500 .
C24 C25 1.404(3) .
C24 H24 0.9500 .
C25 C35 1.432(3) .
C25 C26 1.452(3) .
C26 C27 1.414(3) .
C26 C36 1.434(3) .
C27 C28 1.386(3) .
C27 H27 0.9500 .
C28 C29 1.383(3) .
C28 H28 0.9500 .
C29 C30 1.413(3) .
C29 H29 0.9500 .
C30 C31 1.417(3) .
C30 C36 1.445(3) .
C31 C32 1.378(3) .
C31 H31 0.9500 .
C32 C33 1.390(3) .
C32 H32 0.9500 .
C33 C34 1.417(3) .
C33 H33 0.9500 .
C34 C36 1.429(3) .
C37 C38 1.383(3) .
C37 C46 1.425(3) .
C37 C45 1.481(3) 2_666
C38 C39 1.398(3) .
C38 H38 0.9500 .
C39 C40 1.361(4) .
C39 H39 0.9500 .
C40 C41 1.413(3) .
C40 H40 0.9500 .
C41 C42 1.413(4) .
C41 C46 1.429(3) .
C42 C43 1.367(4) .
C42 H42 0.9500 .
C43 C44 1.398(3) .
C43 H43 0.9500 .
C44 C45 1.385(3) .
C44 H44 0.9500 .
C45 C46 1.432(3) .
C45 C37 1.481(3) 2_666
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_4
C12 O1 C1 C2 99.5(2) . .
Li1 O1 C1 C2 -37.0(3) . .
C3 O2 C2 C1 -165.84(19) . .
Li1 O2 C2 C1 -40.7(3) . .
O1 C1 C2 O2 51.6(3) . .
C2 O2 C3 C4 172.47(19) . .
Li1 O2 C3 C4 46.8(2) . .
C5 O3 C4 C3 -177.37(17) . .
Li1 O3 C4 C3 34.4(2) . .
O2 C3 C4 O3 -52.7(2) . .
C4 O3 C5 C6 71.7(2) . .
Li1 O3 C5 C6 -143.9(2) . .
C7 O4 C6 C5 74.2(2) . .
O3 C5 C6 O4 52.4(3) . .
C6 O4 C7 C8 -166.87(19) . .
C9 O5 C8 C7 -78.4(2) . .
O4 C7 C8 O5 74.7(2) . .
C8 O5 C9 C10 -176.30(18) . .
C11 O6 C10 C9 -179.94(19) . .
O5 C9 C10 O6 -69.3(2) . .
C10 O6 C11 C12 179.15(19) . .
C1 O1 C12 C11 -76.8(2) . .
Li1 O1 C12 C11 56.1(3) . .
O6 C11 C12 O1 -54.4(3) . .
C15 O7 C13 C14 -178.74(19) . .
Li1 O7 C13 C14 39.2(2) . .
C16 O8 C14 C13 -159.4(2) . .
Li1 O8 C14 C13 44.0(2) . .
O7 C13 C14 O8 -55.3(2) . .
C35 C17 C18 C19 -1.9(3) . .
C34 C17 C18 C19 178.3(2) . .
C17 C18 C19 C20 0.5(3) . .
C18 C19 C20 C21 1.5(3) . .
C19 C20 C21 C22 177.3(2) . .
C19 C20 C21 C35 -2.1(3) . .
C20 C21 C22 C23 -178.9(2) . .
C35 C21 C22 C23 0.5(3) . .
C21 C22 C23 C24 -1.3(4) . .
C22 C23 C24 C25 0.5(4) . .
C23 C24 C25 C35 1.1(3) . .
C23 C24 C25 C26 -178.8(2) . .
C24 C25 C26 C27 1.5(3) . .
C35 C25 C26 C27 -178.4(2) . .
C24 C25 C26 C36 -179.0(2) . .
C35 C25 C26 C36 1.1(3) . .
C36 C26 C27 C28 -0.1(3) . .
C25 C26 C27 C28 179.4(2) . .
C26 C27 C28 C29 0.0(3) . .
C27 C28 C29 C30 0.5(3) . .
C28 C29 C30 C31 178.2(2) . .
C28 C29 C30 C36 -1.0(3) . .
C29 C30 C31 C32 -180.0(2) . .
C36 C30 C31 C32 -0.8(3) . .
C30 C31 C32 C33 -0.2(3) . .
C31 C32 C33 C34 0.9(3) . .
C32 C33 C34 C36 -0.6(3) . .
C32 C33 C34 C17 180.0(2) . .
C18 C17 C34 C33 -0.2(3) . .
C35 C17 C34 C33 180.0(2) . .
C18 C17 C34 C36 -179.5(2) . .
C35 C17 C34 C36 0.6(3) . .
C24 C25 C35 C17 178.0(2) . .
C26 C25 C35 C17 -2.1(3) . .
C24 C25 C35 C21 -1.9(3) . .
C26 C25 C35 C21 178.0(2) . .
C18 C17 C35 C25 -178.6(2) . .
C34 C17 C35 C25 1.3(3) . .
C18 C17 C35 C21 1.3(3) . .
C34 C17 C35 C21 -178.88(19) . .
C20 C21 C35 C25 -179.5(2) . .
C22 C21 C35 C25 1.1(3) . .
C20 C21 C35 C17 0.7(3) . .
C22 C21 C35 C17 -178.8(2) . .
C33 C34 C36 C26 179.0(2) . .
C17 C34 C36 C26 -1.6(3) . .
C33 C34 C36 C30 -0.4(3) . .
C17 C34 C36 C30 179.02(19) . .
C27 C26 C36 C34 -179.7(2) . .
C25 C26 C36 C34 0.8(3) . .
C27 C26 C36 C30 -0.3(3) . .
C25 C26 C36 C30 -179.87(19) . .
C29 C30 C36 C34 -179.7(2) . .
C31 C30 C36 C34 1.1(3) . .
C29 C30 C36 C26 0.9(3) . .
C31 C30 C36 C26 -178.30(19) . .
C46 C37 C38 C39 0.8(3) . .
C45 C37 C38 C39 179.7(2) 2_666 .
C37 C38 C39 C40 -0.3(4) . .
C38 C39 C40 C41 -0.1(4) . .
C39 C40 C41 C42 -178.9(2) . .
C39 C40 C41 C46 0.1(3) . .
C40 C41 C42 C43 177.7(2) . .
C46 C41 C42 C43 -1.2(3) . .
C41 C42 C43 C44 1.1(4) . .
C42 C43 C44 C45 0.0(4) . .
C43 C44 C45 C46 -1.0(3) . .
C43 C44 C45 C37 -179.8(2) . 2_666
C38 C37 C46 C41 -0.8(3) . .
C45 C37 C46 C41 -179.73(19) 2_666 .
C38 C37 C46 C45 178.3(2) . .
C45 C37 C46 C45 -0.6(3) 2_666 .
C40 C41 C46 C37 0.4(3) . .
C42 C41 C46 C37 179.4(2) . .
C40 C41 C46 C45 -178.7(2) . .
C42 C41 C46 C45 0.2(3) . .
C44 C45 C46 C37 -178.3(2) . .
C37 C45 C46 C37 0.6(3) 2_666 .
C44 C45 C46 C41 0.9(3) . .
C37 C45 C46 C41 179.73(19) 2_666 .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139177267
