#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/98/4079889.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_4079889
loop_
_publ_author_name
'Spisak, Sarah N.'
'Zabula, Alexander V.'
'Ferguson, Michael V.'
'Filatov, Alexander S.'
'Petrukhina, Marina A.'
_publ_section_title
;
 “Naked” Mono- and Dianions of Corannulene with Lithium
 Counterions
;
_journal_issue                   2
_journal_name_full               Organometallics
_journal_page_first              538
_journal_paper_doi               10.1021/om300998p
_journal_volume                  32
_journal_year                    2013
_chemical_formula_moiety         'C20 H10, C10 H25 Li2 O5'
_chemical_formula_sum            'C30 H35 Li2 O5'
_chemical_formula_weight         489.46
_chemical_name_systematic
; 
 (η5,η2-(exo-corannulene))(bis(dimethoxyethane-lithium))-dimethoxyethane  
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.912(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.611(3)
_cell_length_b                   17.585(5)
_cell_length_c                   15.197(6)
_cell_measurement_reflns_used    1924
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.15
_cell_measurement_theta_min      2.42
_cell_volume                     2562.5(15)
_computing_cell_refinement       'SAINT Ver. 6.22  (Bruker-AXS, 2003)'
_computing_data_collection       'SMART Ver. 5.622 (Bruker-AXS, 2003)'
_computing_data_reduction        'SAINT Ver. 6.22'
_computing_molecular_graphics    'SHELXTL Ver. 6.14'
_computing_publication_material  'SHELXTL Ver. 6.14'
_computing_structure_refinement  'SHELXTL Ver. 6.14'
_computing_structure_solution    'SHELXTL Ver. 6.14 (Bruker-AXS, 2003)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '0.30° ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1420
_diffrn_reflns_av_sigmaI/netI    0.1505
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17716
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.08
_diffrn_reflns_theta_min         2.12
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  0.9950
_exptl_absorpt_correction_T_min  0.9803
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS  (Bruker-AXS, 2003)
;
_exptl_crystal_colour            'dark purple'
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1044
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.194
_refine_diff_density_min         -0.242
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     404
_refine_ls_number_reflns         4527
_refine_ls_number_restraints     88
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.1926
_refine_ls_R_factor_gt           0.0618
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0213P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0897
_refine_ls_wR_factor_ref         0.1109
_reflns_number_gt                1857
_reflns_number_total             4527
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            om300998p_si_002.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_Hall     '-P 2ybc     '
_cod_original_sg_symbol_H-M      'P 1 21/c 1  '
_cod_database_code               4079889
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Li1 Li 0.6209(6) 0.3334(3) 0.0415(5) 0.0525(19) Uani 1 1 d . . .
O1 O 0.7685(2) 0.37548(14) -0.02623(16) 0.0474(7) Uani 1 1 d . C .
O2 O 0.6287(3) 0.24503(15) -0.04559(16) 0.0694(9) Uani 1 1 d . C .
O3 O 0.4612(3) 0.39695(14) -0.00427(16) 0.0559(8) Uani 1 1 d . C .
C1 C 0.6860(3) 0.35161(18) 0.1899(2) 0.0350(10) Uani 1 1 d . C .
H1 H 0.6902 0.4053 0.1965 0.042 Uiso 1 1 calc R . .
C2 C 0.5513(3) 0.31405(18) 0.1825(2) 0.0349(10) Uani 1 1 d . C .
H2 H 0.4697 0.3438 0.1874 0.042 Uiso 1 1 calc R . .
C3 C 0.5367(3) 0.23534(19) 0.1682(2) 0.0338(9) Uani 1 1 d . C .
C4 C 0.4230(3) 0.18267(19) 0.1837(2) 0.0405(10) Uani 1 1 d . . .
H4 H 0.3308 0.2021 0.1837 0.049 Uiso 1 1 calc R C .
C5 C 0.4440(3) 0.10630(19) 0.1983(2) 0.0424(10) Uani 1 1 d . C .
H5 H 0.3654 0.0758 0.2093 0.051 Uiso 1 1 calc R . .
C6 C 0.5799(3) 0.06936(18) 0.1980(2) 0.0347(10) Uani 1 1 d . . .
C7 C 0.6323(4) 0.00245(18) 0.2362(2) 0.0396(10) Uani 1 1 d . C .
H7 H 0.5681 -0.0355 0.2518 0.048 Uiso 1 1 calc R . .
C8 C 0.7777(4) -0.01206(18) 0.2533(2) 0.0419(11) Uani 1 1 d . . .
H8 H 0.8071 -0.0596 0.2778 0.050 Uiso 1 1 calc R C .
C9 C 0.8798(4) 0.04327(18) 0.2343(2) 0.0333(9) Uani 1 1 d . C .
C10 C 1.0248(4) 0.05374(19) 0.2668(2) 0.0437(11) Uani 1 1 d . . .
H10 H 1.0763 0.0110 0.2892 0.052 Uiso 1 1 calc R A 2
C11 C 1.0914(3) 0.12553(19) 0.2661(2) 0.0423(10) Uani 1 1 d . C .
H11 H 1.1831 0.1300 0.2931 0.051 Uiso 1 1 calc R B 2
C12 C 1.0275(4) 0.19082(19) 0.2270(2) 0.0357(10) Uani 1 1 d . . .
C13 C 1.0558(4) 0.27098(19) 0.2390(2) 0.0437(10) Uani 1 1 d . C .
H13 H 1.1459 0.2862 0.2620 0.052 Uiso 1 1 calc R . .
C14 C 0.9553(4) 0.32709(19) 0.2182(2) 0.0419(10) Uani 1 1 d . . .
H14 H 0.9818 0.3790 0.2243 0.050 Uiso 1 1 calc R C .
C15 C 0.8120(3) 0.30935(18) 0.1875(2) 0.0328(9) Uani 1 1 d . C .
C16 C 0.7955(3) 0.23280(19) 0.1650(2) 0.0324(9) Uani 1 1 d . . .
C17 C 0.6621(4) 0.19701(18) 0.1553(2) 0.0307(9) Uani 1 1 d . C .
C18 C 0.6832(3) 0.11925(17) 0.1699(2) 0.0294(9) Uani 1 1 d . C .
C19 C 0.8273(3) 0.10638(18) 0.1877(2) 0.0302(9) Uani 1 1 d . . .
C20 C 0.8961(3) 0.17611(18) 0.1828(2) 0.0330(9) Uani 1 1 d . C .
C21 C 0.8842(3) 0.4227(2) 0.0007(2) 0.0550(12) Uani 1 1 d . . .
H21A H 0.9641 0.3909 0.0203 0.083 Uiso 1 1 calc R C .
H21B H 0.8593 0.4555 0.0494 0.083 Uiso 1 1 calc R . .
H21C H 0.9087 0.4544 -0.0490 0.083 Uiso 1 1 calc R . .
C22 C 0.8001(4) 0.3265(2) -0.0972(3) 0.0530(12) Uani 1 1 d . . .
H22A H 0.8783 0.2923 -0.0784 0.064 Uiso 1 1 calc R C .
H22B H 0.8274 0.3569 -0.1480 0.064 Uiso 1 1 calc R . .
C23 C 0.6730(4) 0.2814(2) -0.1224(2) 0.0585(12) Uani 1 1 d . C .
H23A H 0.5983 0.3152 -0.1479 0.070 Uiso 1 1 calc R . .
H23B H 0.6937 0.2429 -0.1672 0.070 Uiso 1 1 calc R . .
C24 C 0.5011(4) 0.2031(2) -0.0655(3) 0.0701(14) Uani 1 1 d . . .
H24A H 0.4260 0.2385 -0.0842 0.105 Uiso 1 1 calc R C .
H24B H 0.4760 0.1756 -0.0128 0.105 Uiso 1 1 calc R . .
H24C H 0.5146 0.1668 -0.1131 0.105 Uiso 1 1 calc R . .
C25 C 0.3197(4) 0.3844(2) 0.0180(3) 0.0632(13) Uani 1 1 d . . .
H25A H 0.2978 0.4189 0.0658 0.095 Uiso 1 1 calc R C .
H25B H 0.3092 0.3316 0.0373 0.095 Uiso 1 1 calc R . .
H25C H 0.2558 0.3941 -0.0338 0.095 Uiso 1 1 calc R . .
C26 C 0.4830(4) 0.4729(2) -0.0390(2) 0.0569(13) Uani 1 1 d . . .
H26A H 0.3979 0.4904 -0.0736 0.068 Uiso 1 1 calc R C .
H26B H 0.5610 0.4723 -0.0783 0.068 Uiso 1 1 calc R . .
Li2X Li 0.7943(10) 0.1616(5) 0.0353(7) 0.050(3) Uani 0.65 1 d P C 1
C27 C 1.0963(19) 0.2028(9) 0.0126(9) 0.064(4) Uani 0.65 1 d P C 1
H27A H 1.1561 0.1638 0.0416 0.096 Uiso 0.65 1 calc PR C 1
H27B H 1.0731 0.2413 0.0559 0.096 Uiso 0.65 1 calc PR C 1
H27C H 1.1457 0.2269 -0.0344 0.096 Uiso 0.65 1 calc PR C 1
O4 O 0.9717(4) 0.1685(2) -0.0244(2) 0.0455(10) Uani 0.65 1 d P C 1
C28 C 0.9999(6) 0.0968(3) -0.0644(4) 0.0559(18) Uani 0.65 1 d P C 1
H28A H 1.0506 0.0629 -0.0212 0.067 Uiso 0.65 1 calc PR C 1
H28B H 1.0577 0.1042 -0.1152 0.067 Uiso 0.65 1 calc PR C 1
C29 C 0.8594(7) 0.0624(4) -0.0949(5) 0.0511(19) Uani 0.65 1 d P C 1
H29A H 0.8115 0.0938 -0.1418 0.061 Uiso 0.65 1 calc PR C 1
H29B H 0.8709 0.0102 -0.1175 0.061 Uiso 0.65 1 calc PR C 1
O5 O 0.7848(5) 0.0620(3) -0.0192(3) 0.0497(13) Uani 0.65 1 d P C 1
C30 C 0.6675(6) 0.0106(3) -0.0263(5) 0.067(2) Uani 0.65 1 d P C 1
H30A H 0.6024 0.0265 -0.0753 0.100 Uiso 0.65 1 calc PR C 1
H30B H 0.6200 0.0114 0.0287 0.100 Uiso 0.65 1 calc PR C 1
H30C H 0.7006 -0.0411 -0.0373 0.100 Uiso 0.65 1 calc PR C 1
Li2Y Li 1.046(2) 0.0720(12) 0.1009(14) 0.078(5) Uani 0.35 1 d PU C 2
C27X C 1.2255(17) -0.0792(9) 0.0787(13) 0.076(5) Uani 0.35 1 d PU C 2
H27D H 1.2425 -0.1147 0.0309 0.114 Uiso 0.35 1 calc PR C 2
H27E H 1.1628 -0.1027 0.1189 0.114 Uiso 0.35 1 calc PR C 2
H27F H 1.3142 -0.0666 0.1110 0.114 Uiso 0.35 1 calc PR C 2
O4X O 1.1603(9) -0.0084(5) 0.0409(7) 0.081(3) Uani 0.35 1 d PU C 2
C28X C 1.2532(11) 0.0299(6) -0.0114(7) 0.037(3) Uani 0.35 1 d PU C 2
H28C H 1.2833 -0.0044 -0.0582 0.044 Uiso 0.35 1 calc PR C 2
H28D H 1.3368 0.0462 0.0253 0.044 Uiso 0.35 1 calc PR C 2
C29X C 1.1829(10) 0.0948(5) -0.0502(6) 0.029(2) Uani 0.35 1 d PU C 2
H29C H 1.2490 0.1262 -0.0816 0.035 Uiso 0.35 1 calc PR C 2
H29D H 1.1067 0.0783 -0.0930 0.035 Uiso 0.35 1 calc PR C 2
O5X O 1.1283(7) 0.1372(4) 0.0183(5) 0.041(2) Uani 0.35 1 d PU C 2
C30X C 1.092(4) 0.2137(16) -0.0124(17) 0.042(5) Uani 0.35 1 d PU C 2
H30D H 1.1770 0.2421 -0.0220 0.063 Uiso 0.35 1 calc PR C 2
H30E H 1.0399 0.2397 0.0320 0.063 Uiso 0.35 1 calc PR C 2
H30F H 1.0337 0.2105 -0.0679 0.063 Uiso 0.35 1 calc PR C 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'
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
O1 Li1 O3 100.1(3) . .
O1 Li1 O2 83.5(3) . .
O3 Li1 O2 105.2(3) . .
O1 Li1 C2 144.1(4) . .
O3 Li1 C2 98.2(3) . .
O2 Li1 C2 120.8(3) . .
O1 Li1 C1 107.6(3) . .
O3 Li1 C1 114.5(3) . .
O2 Li1 C1 135.5(3) . .
C2 Li1 C1 36.51(15) . .
O1 Li1 C3 149.9(3) . .
O3 Li1 C3 110.0(3) . .
O2 Li1 C3 90.1(2) . .
C2 Li1 C3 30.76(12) . .
C1 Li1 C3 58.55(19) . .
O1 Li1 Li2X 87.0(3) . .
O3 Li1 Li2X 147.7(3) . .
O2 Li1 Li2X 43.9(2) . .
C2 Li1 Li2X 93.8(3) . .
C1 Li1 Li2X 92.8(3) . .
C3 Li1 Li2X 68.6(2) . .
C21 O1 C22 111.5(3) . .
C21 O1 Li1 130.5(3) . .
C22 O1 Li1 111.6(3) . .
C23 O2 C24 110.8(3) . .
C23 O2 Li1 102.4(3) . .
C24 O2 Li1 117.1(3) . .
C23 O2 Li2X 117.6(3) . .
C24 O2 Li2X 108.3(3) . .
Li1 O2 Li2X 100.5(3) . .
C25 O3 C26 112.8(3) . .
C25 O3 Li1 123.4(3) . .
C26 O3 Li1 121.1(3) . .
C15 C1 C2 121.1(3) . .
C15 C1 Li1 94.4(3) . .
C2 C1 Li1 71.4(2) . .
C15 C1 H1 119.4 . .
C2 C1 H1 119.4 . .
Li1 C1 H1 104.2 . .
C3 C2 C1 122.6(3) . .
C3 C2 Li1 92.0(3) . .
C1 C2 Li1 72.1(2) . .
C3 C2 H2 118.7 . .
C1 C2 H2 118.7 . .
Li1 C2 H2 106.5 . .
C17 C3 C2 114.6(3) . .
C17 C3 C4 112.1(3) . .
C2 C3 C4 131.7(3) . .
C17 C3 Li1 84.6(2) . .
C2 C3 Li1 57.3(2) . .
C4 C3 Li1 140.2(3) . .
C5 C4 C3 122.8(3) . .
C5 C4 H4 118.6 . .
C3 C4 H4 118.6 . .
C4 C5 C6 123.8(3) . .
C4 C5 H5 118.1 . .
C6 C5 H5 118.1 . .
C7 C6 C18 114.1(3) . .
C7 C6 C5 132.3(3) . .
C18 C6 C5 111.9(3) . .
C6 C7 C8 123.3(3) . .
C6 C7 H7 118.3 . .
C8 C7 H7 118.3 . .
C9 C8 C7 121.3(3) . .
C9 C8 H8 119.3 . .
C7 C8 H8 119.3 . .
C19 C9 C8 114.6(3) . .
C19 C9 C10 112.1(3) . .
C8 C9 C10 132.3(3) . .
C19 C9 Li2Y 71.6(5) . .
C8 C9 Li2Y 136.7(6) . .
C10 C9 Li2Y 68.3(5) . .
C11 C10 C9 122.2(3) . .
C11 C10 Li2Y 79.3(6) . .
C9 C10 Li2Y 79.7(5) . .
C11 C10 H10 118.9 . .
C9 C10 H10 118.9 . .
Li2Y C10 H10 112.1 . .
C12 C11 C10 122.9(3) . .
C12 C11 Li2Y 81.6(5) . .
C10 C11 Li2Y 69.5(5) . .
C12 C11 H11 118.5 . .
C10 C11 H11 118.5 . .
Li2Y C11 H11 121.2 . .
C11 C12 C20 113.5(3) . .
C11 C12 C13 131.8(4) . .
C20 C12 C13 113.1(3) . .
C14 C13 C12 122.5(3) . .
C14 C13 H13 118.7 . .
C12 C13 H13 118.7 . .
C13 C14 C15 122.9(3) . .
C13 C14 H14 118.6 . .
C15 C14 H14 118.6 . .
C16 C15 C1 115.3(3) . .
C16 C15 C14 112.0(3) . .
C1 C15 C14 131.8(3) . .
C15 C16 C20 125.0(3) . .
C15 C16 C17 122.5(3) . .
C20 C16 C17 108.0(3) . .
C15 C16 Li2X 135.9(3) . .
C20 C16 Li2X 75.2(3) . .
C17 C16 Li2X 73.9(3) . .
C18 C17 C3 124.3(3) . .
C18 C17 C16 107.2(3) . .
C3 C17 C16 123.1(3) . .
C18 C17 Li2X 77.6(3) . .
C3 C17 Li2X 137.9(4) . .
C16 C17 Li2X 70.8(3) . .
C17 C18 C19 108.5(3) . .
C17 C18 C6 123.9(3) . .
C19 C18 C6 122.9(3) . .
C17 C18 Li2X 69.0(3) . .
C19 C18 Li2X 74.6(3) . .
C6 C18 Li2X 141.7(3) . .
C9 C19 C20 124.8(3) . .
C9 C19 C18 122.9(3) . .
C20 C19 C18 108.1(3) . .
C9 C19 Li2X 142.7(3) . .
C20 C19 Li2X 69.0(3) . .
C18 C19 Li2X 72.6(3) . .
C9 C19 Li2Y 78.3(5) . .
C20 C19 Li2Y 77.1(5) . .
C18 C19 Li2Y 138.5(6) . .
Li2X C19 Li2Y 71.4(5) . .
C19 C20 C16 108.2(3) . .
C19 C20 C12 123.1(3) . .
C16 C20 C12 122.9(3) . .
C19 C20 Li2X 78.0(3) . .
C16 C20 Li2X 70.4(3) . .
C12 C20 Li2X 139.3(3) . .
C19 C20 Li2Y 72.4(5) . .
C16 C20 Li2Y 141.3(5) . .
C12 C20 Li2Y 81.6(6) . .
Li2X C20 Li2Y 72.1(6) . .
O1 C21 H21A 109.5 . .
O1 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
O1 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
O1 C22 C23 107.7(3) . .
O1 C22 H22A 110.2 . .
C23 C22 H22A 110.2 . .
O1 C22 H22B 110.2 . .
C23 C22 H22B 110.2 . .
H22A C22 H22B 108.5 . .
O2 C23 C22 108.4(3) . .
O2 C23 H23A 110.0 . .
C22 C23 H23A 110.0 . .
O2 C23 H23B 110.0 . .
C22 C23 H23B 110.0 . .
H23A C23 H23B 108.4 . .
O2 C24 H24A 109.5 . .
O2 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
O2 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
O3 C25 H25A 109.5 . .
O3 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
O3 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
O3 C26 C26 108.4(4) . 3_665
O3 C26 H26A 110.0 . .
C26 C26 H26A 110.0 3_665 .
O3 C26 H26B 110.0 . .
C26 C26 H26B 110.0 3_665 .
H26A C26 H26B 108.4 . .
O5 Li2X O4 83.0(4) . .
O5 Li2X C16 147.5(5) . .
O4 Li2X C16 113.4(5) . .
O5 Li2X C17 123.6(5) . .
O4 Li2X C17 148.7(5) . .
C16 Li2X C17 35.25(17) . .
O5 Li2X C20 120.0(5) . .
O4 Li2X C20 96.4(4) . .
C16 Li2X C20 34.43(18) . .
C17 Li2X C20 57.3(3) . .
O5 Li2X O2 108.6(5) . .
O4 Li2X O2 106.5(4) . .
C16 Li2X O2 93.9(3) . .
C17 Li2X O2 82.2(3) . .
C20 Li2X O2 128.2(4) . .
O5 Li2X C18 94.0(4) . .
O4 Li2X C18 145.4(5) . .
C16 Li2X C18 56.2(3) . .
C17 Li2X C18 33.34(16) . .
C20 Li2X C18 55.5(3) . .
O2 Li2X C18 107.0(4) . .
O5 Li2X C19 92.5(4) . .
O4 Li2X C19 112.7(4) . .
C16 Li2X C19 55.6(3) . .
C17 Li2X C19 55.5(3) . .
C20 Li2X C19 32.97(17) . .
O2 Li2X C19 137.3(4) . .
C18 Li2X C19 32.80(17) . .
O5 Li2X Li1 142.5(5) . .
O4 Li2X Li1 112.9(4) . .
C16 Li2X Li1 58.8(2) . .
C17 Li2X Li1 57.7(2) . .
C20 Li2X Li1 92.8(3) . .
O2 Li2X Li1 35.61(18) . .
C18 Li2X Li1 90.3(3) . .
C19 Li2X Li1 110.1(3) . .
C27 O4 C28 111.2(8) . .
C27 O4 Li2X 124.9(7) . .
C28 O4 Li2X 109.4(4) . .
O4 C28 C29 106.8(5) . .
O4 C28 H28A 110.4 . .
C29 C28 H28A 110.4 . .
O4 C28 H28B 110.4 . .
C29 C28 H28B 110.4 . .
H28A C28 H28B 108.6 . .
O5 C29 C28 104.3(5) . .
O5 C29 H29A 110.9 . .
C28 C29 H29A 110.9 . .
O5 C29 H29B 110.9 . .
C28 C29 H29B 110.9 . .
H29A C29 H29B 108.9 . .
C29 O5 C30 112.6(5) . .
C29 O5 Li2X 109.6(5) . .
C30 O5 Li2X 127.8(5) . .
O5X Li2Y O4X 82.2(8) . .
O5X Li2Y C10 141.9(13) . .
O4X Li2Y C10 115.7(9) . .
O5X Li2Y C19 124.9(9) . .
O4X Li2Y C19 148.8(11) . .
C10 Li2Y C19 54.2(4) . .
O5X Li2Y C11 110.9(11) . .
O4X Li2Y C11 127.0(10) . .
C10 Li2Y C11 31.2(3) . .
C19 Li2Y C11 62.3(5) . .
O5X Li2Y C20 98.9(8) . .
O4X Li2Y C20 178.8(10) . .
C10 Li2Y C20 63.1(5) . .
C19 Li2Y C20 30.4(2) . .
C11 Li2Y C20 52.2(4) . .
O5X Li2Y C9 153.3(10) . .
O4X Li2Y C9 124.5(9) . .
C10 Li2Y C9 31.9(3) . .
C19 Li2Y C9 30.2(2) . .
C11 Li2Y C9 55.5(4) . .
C20 Li2Y C9 54.4(4) . .
O4X C27X H27D 109.5 . .
O4X C27X H27E 109.5 . .
H27D C27X H27E 109.5 . .
O4X C27X H27F 109.5 . .
H27D C27X H27F 109.5 . .
H27E C27X H27F 109.5 . .
C28X O4X C27X 110.6(10) . .
C28X O4X Li2Y 107.5(9) . .
C27X O4X Li2Y 129.1(12) . .
O4X C28X C29X 108.3(9) . .
O4X C28X H28C 110.0 . .
C29X C28X H28C 110.0 . .
O4X C28X H28D 110.0 . .
C29X C28X H28D 110.0 . .
H28C C28X H28D 108.4 . .
O5X C29X C28X 107.9(8) . .
O5X C29X H29C 110.1 . .
C28X C29X H29C 110.1 . .
O5X C29X H29D 110.1 . .
C28X C29X H29D 110.1 . .
H29C C29X H29D 108.4 . .
C29X O5X C30X 110.2(11) . .
C29X O5X Li2Y 111.0(8) . .
C30X O5X Li2Y 131.6(12) . .
O5X C30X H30D 109.5 . .
O5X C30X H30E 109.5 . .
H30D C30X H30E 109.5 . .
O5X C30X H30F 109.5 . .
H30D C30X H30F 109.5 . .
H30E C30X H30F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Li1 O1 1.954(6) .
Li1 O3 1.985(7) .
Li1 O2 2.047(7) .
Li1 C2 2.313(7) .
Li1 C1 2.322(8) .
Li1 C3 2.748(7) .
Li1 Li2X 3.456(11) .
O1 C21 1.426(4) .
O1 C22 1.428(4) .
O2 C23 1.422(4) .
O2 C24 1.445(4) .
O2 Li2X 2.435(10) .
O3 C25 1.441(4) .
O3 C26 1.457(4) .
C1 C15 1.423(4) .
C1 C2 1.452(4) .
C1 H1 0.9500 .
C2 C3 1.406(4) .
C2 H2 0.9500 .
C3 C17 1.406(4) .
C3 C4 1.464(4) .
C4 C5 1.374(4) .
C4 H4 0.9500 .
C5 C6 1.459(4) .
C5 H5 0.9500 .
C6 C7 1.392(4) .
C6 C18 1.413(4) .
C7 C8 1.427(4) .
C7 H7 0.9500 .
C8 C9 1.425(4) .
C8 H8 0.9500 .
C9 C19 1.392(4) .
C9 C10 1.458(4) .
C9 Li2Y 2.714(19) .
C10 C11 1.416(4) .
C10 Li2Y 2.56(2) .
C10 H10 0.9500 .
C11 C12 1.414(4) .
C11 Li2Y 2.69(2) .
C11 H11 0.9500 .
C12 C20 1.414(4) .
C12 C13 1.445(4) .
C13 C14 1.402(4) .
C13 H13 0.9500 .
C14 C15 1.457(4) .
C14 H14 0.9500 .
C15 C16 1.395(4) .
C16 C20 1.402(4) .
C16 C17 1.427(4) .
C16 Li2X 2.335(11) .
C17 C18 1.398(4) .
C17 Li2X 2.375(10) .
C18 C19 1.411(4) .
C18 Li2X 2.485(10) .
C19 C20 1.397(4) .
C19 Li2X 2.512(11) .
C19 Li2Y 2.630(19) .
C20 Li2X 2.398(11) .
C20 Li2Y 2.69(2) .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 C23 1.485(5) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 C26 1.538(7) 3_665
C26 H26A 0.9900 .
C26 H26B 0.9900 .
Li2X O5 1.936(10) .
Li2X O4 1.988(10) .
C27 O4 1.422(19) .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
O4 C28 1.434(6) .
C28 C29 1.523(8) .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C29 O5 1.397(7) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
O5 C30 1.443(7) .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
Li2Y O5X 1.91(2) .
Li2Y O4X 2.04(2) .
C27X O4X 1.490(16) .
C27X H27D 0.9800 .
C27X H27E 0.9800 .
C27X H27F 0.9800 .
O4X C28X 1.406(12) .
C28X C29X 1.432(12) .
C28X H28C 0.9900 .
C28X H28D 0.9900 .
C29X O5X 1.411(10) .
C29X H29C 0.9900 .
C29X H29D 0.9900 .
O5X C30X 1.46(3) .
C30X H30D 0.9800 .
C30X H30E 0.9800 .
C30X H30F 0.9800 .
