#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/98/4079888.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_4079888
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         'C10 H20 Li O5, C20 H10'
_chemical_formula_sum            'C30 H30 Li O5'
_chemical_formula_weight         477.48
_chemical_name_systematic
; 
 corannulene-(15-crown-5-ether)-lithium)   
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 90.9760(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.9538(8)
_cell_length_b                   16.5575(13)
_cell_length_c                   14.5784(11)
_cell_measurement_reflns_used    9570
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.23
_cell_measurement_theta_min      2.39
_cell_volume                     2402.3(3)
_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 0.999
_diffrn_measured_fraction_theta_max 0.936
_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  0.0294
_diffrn_reflns_av_sigmaI/netI    0.0272
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            20387
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_T_max  0.9895
_exptl_absorpt_correction_T_min  0.9699
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS  (Bruker-AXS, 2003)
;
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1012
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.355
_refine_diff_density_min         -0.253
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         5582
_refine_ls_number_restraints     512
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0794
_refine_ls_R_factor_gt           0.0586
_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)+(0.0129P)²+2.0458P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1045
_refine_ls_wR_factor_ref         0.1144
_reflns_number_gt                4160
_reflns_number_total             5582
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            om300998p_si_002.cif
_cod_data_source_block           3
_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 2yn      '
_cod_original_sg_symbol_H-M      'P 1 21/n 1  '
_cod_database_code               4079888
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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 0.3475(3) 0.0431(2) 0.5597(2) 0.0386(7) Uani 1 1 d . . .
O1 O 0.40804(13) 0.14964(7) 0.50371(9) 0.0367(3) Uani 1 1 d . . .
O2 O 0.15335(14) 0.09362(8) 0.51001(9) 0.0412(3) Uani 1 1 d . . .
O3 O 0.20421(13) 0.00017(8) 0.65790(9) 0.0390(3) Uani 1 1 d . . .
O4 O 0.46846(13) 0.02554(8) 0.67475(8) 0.0355(3) Uani 1 1 d . . .
O5 O 0.63376(13) 0.04795(7) 0.52399(8) 0.0338(3) Uani 1 1 d . . .
C1 C 0.4005(9) 0.2768(9) 0.8128(11) 0.189(5) Uani 0.50 1 d PDU A 1
H1 H 0.3266 0.3125 0.8043 0.226 Uiso 0.50 1 calc PR A 1
C2 C 0.3959(17) 0.2169(14) 0.8808(15) 0.207(7) Uani 0.50 1 d PDU A 1
H2 H 0.3195 0.2156 0.9190 0.249 Uiso 0.50 1 calc PR A 1
C3 C 0.4957(13) 0.1591(10) 0.8963(10) 0.161(5) Uani 0.50 1 d PDU A 1
C4 C 0.5247(16) 0.1104(9) 0.9734(10) 0.202(6) Uani 0.50 1 d PDU A 1
H4 H 0.4570 0.0993 1.0168 0.242 Uiso 0.50 1 calc PR A 1
C5 C 0.6600(19) 0.0771(12) 0.9859(13) 0.195(6) Uani 0.50 1 d PDU A 1
H5 H 0.6775 0.0449 1.0387 0.235 Uiso 0.50 1 calc PR A 1
C6 C 0.7607(15) 0.0891(6) 0.9276(7) 0.127(4) Uani 0.50 1 d PDU A 1
C7 C 0.9021(17) 0.0869(7) 0.9398(8) 0.142(4) Uani 0.50 1 d PDU A 1
H7 H 0.9378 0.0564 0.9897 0.171 Uiso 0.50 1 calc PR A 1
C8 C 0.9949(16) 0.1278(12) 0.8818(10) 0.140(4) Uani 0.50 1 d PDU A 1
H8 H 1.0888 0.1225 0.8926 0.168 Uiso 0.50 1 calc PR A 1
C9 C 0.9483(7) 0.1741(6) 0.8119(6) 0.078(2) Uani 0.50 1 d PDU A 1
C10 C 1.0102(8) 0.2383(8) 0.7623(8) 0.102(3) Uani 0.50 1 d PDU A 1
H10 H 1.1047 0.2453 0.7681 0.123 Uiso 0.50 1 calc PR A 1
C11 C 0.9352(14) 0.2930(11) 0.7041(13) 0.115(4) Uani 0.50 1 d PDU A 1
H11 H 0.9820 0.3301 0.6666 0.138 Uiso 0.50 1 calc PR A 1
C12 C 0.7991(9) 0.2924(5) 0.7018(7) 0.076(2) Uani 0.50 1 d PDU A 1
C13 C 0.7026(13) 0.3545(5) 0.6780(8) 0.122(4) Uani 0.50 1 d PDU A 1
H13 H 0.7292 0.4006 0.6440 0.146 Uiso 0.50 1 calc PR A 1
C14 C 0.5686(16) 0.3460(10) 0.7058(17) 0.155(5) Uani 0.50 1 d PDU A 1
H14 H 0.5080 0.3877 0.6878 0.186 Uiso 0.50 1 calc PR A 1
C15 C 0.5168(12) 0.2844(8) 0.7558(11) 0.124(4) Uani 0.50 1 d PDU A 1
C16 C 0.6077(10) 0.2219(8) 0.7662(12) 0.064(2) Uani 0.50 1 d PDU A 1
C17 C 0.5958(11) 0.1614(8) 0.8309(9) 0.081(3) Uani 0.50 1 d PDU A 1
C18 C 0.7210(12) 0.1266(8) 0.8458(8) 0.066(3) Uani 0.50 1 d PDU A 1
C19 C 0.8118(7) 0.1669(8) 0.7919(10) 0.046(2) Uani 0.50 1 d PDU A 1
C20 C 0.7421(8) 0.2256(7) 0.7421(11) 0.0428(18) Uani 0.50 1 d PDU A 1
C1X C 0.397(2) 0.2238(15) 0.8656(17) 0.205(6) Uani 0.50 1 d PDU B 2
H1X H 0.3109 0.2481 0.8682 0.246 Uiso 0.50 1 calc PR B 2
C2X C 0.4230(13) 0.1668(11) 0.9328(11) 0.180(5) Uani 0.50 1 d PDU B 2
H2X H 0.3615 0.1557 0.9804 0.216 Uiso 0.50 1 calc PR B 2
C3X C 0.5504(15) 0.1250(9) 0.9258(8) 0.120(3) Uani 0.50 1 d PDU B 2
C4X C 0.6198(19) 0.0831(12) 0.9922(10) 0.174(5) Uani 0.50 1 d PDU B 2
H4X H 0.5730 0.0644 1.0443 0.209 Uiso 0.50 1 calc PR B 2
C5X C 0.7634(18) 0.0663(6) 0.9858(7) 0.158(4) Uani 0.50 1 d PDU B 2
H5X H 0.8066 0.0347 1.0320 0.190 Uiso 0.50 1 calc PR B 2
C6X C 0.8381(11) 0.0959(6) 0.9128(7) 0.107(3) Uani 0.50 1 d PDU B 2
C7X C 0.9756(12) 0.1117(10) 0.9071(12) 0.158(5) Uani 0.50 1 d PDU B 2
H7X H 1.0381 0.0856 0.9472 0.190 Uiso 0.50 1 calc PR B 2
C8X C 1.0219(8) 0.1697(9) 0.8375(11) 0.166(5) Uani 0.50 1 d PDU B 2
H8X H 1.1153 0.1812 0.8363 0.199 Uiso 0.50 1 calc PR B 2
C9X C 0.9422(10) 0.2076(7) 0.7755(8) 0.126(4) Uani 0.50 1 d PDU B 2
C10X C 0.9643(18) 0.2800(11) 0.7256(15) 0.188(6) Uani 0.50 1 d PDU B 2
H10X H 1.0527 0.3001 0.7175 0.225 Uiso 0.50 1 calc PR B 2
C11X C 0.846(2) 0.3239(8) 0.6863(9) 0.199(6) Uani 0.50 1 d PDU B 2
H11X H 0.8614 0.3689 0.6476 0.239 Uiso 0.50 1 calc PR B 2
C12X C 0.7148(18) 0.3030(7) 0.7029(8) 0.150(4) Uani 0.50 1 d PDU B 2
C13X C 0.5939(19) 0.3470(14) 0.7004(18) 0.217(7) Uani 0.50 1 d PDU B 2
H13X H 0.5921 0.3956 0.6658 0.260 Uiso 0.50 1 calc PR B 2
C14X C 0.4747(15) 0.3244(9) 0.7454(11) 0.205(6) Uani 0.50 1 d PDU B 2
H14X H 0.3965 0.3573 0.7421 0.245 Uiso 0.50 1 calc PR B 2
C15X C 0.4758(14) 0.2509(9) 0.7958(12) 0.150(5) Uani 0.50 1 d PDU B 2
C16X C 0.5872(11) 0.2012(9) 0.7883(11) 0.071(3) Uani 0.50 1 d PDU B 2
C17X C 0.6261(10) 0.1405(8) 0.8485(7) 0.0518(19) Uani 0.50 1 d PDU B 2
C18X C 0.7624(8) 0.1303(9) 0.8408(9) 0.049(2) Uani 0.50 1 d PDU B 2
C19X C 0.8086(9) 0.1833(9) 0.7765(9) 0.063(3) Uani 0.50 1 d PDU B 2
C20X C 0.7000(14) 0.2274(7) 0.7418(10) 0.078(3) Uani 0.50 1 d PDU B 2
C21 C 0.3023(2) 0.20815(12) 0.50566(15) 0.0442(5) Uani 1 1 d . . .
H21A H 0.3271 0.2566 0.4700 0.053 Uiso 1 1 calc R . .
H21B H 0.2847 0.2247 0.5696 0.053 Uiso 1 1 calc R . .
C22 C 0.1805(2) 0.16855(13) 0.46388(15) 0.0467(5) Uani 1 1 d . . .
H22A H 0.1022 0.2050 0.4690 0.056 Uiso 1 1 calc R . .
H22B H 0.1956 0.1581 0.3980 0.056 Uiso 1 1 calc R . .
C23 C 0.0689(2) 0.10367(14) 0.58710(15) 0.0479(5) Uani 1 1 d . . .
H23A H -0.0233 0.1182 0.5668 0.058 Uiso 1 1 calc R . .
H23B H 0.1041 0.1469 0.6277 0.058 Uiso 1 1 calc R . .
C24 C 0.0689(2) 0.02416(14) 0.63674(15) 0.0459(5) Uani 1 1 d . . .
H24A H 0.0176 0.0292 0.6941 0.055 Uiso 1 1 calc R . .
H24B H 0.0247 -0.0174 0.5978 0.055 Uiso 1 1 calc R . .
C25 C 0.2559(2) 0.03122(13) 0.74280(14) 0.0418(5) Uani 1 1 d . . .
H25A H 0.1999 0.0133 0.7945 0.050 Uiso 1 1 calc R . .
H25B H 0.2576 0.0910 0.7417 0.050 Uiso 1 1 calc R . .
C26 C 0.3949(2) -0.00181(12) 0.75237(13) 0.0396(5) Uani 1 1 d . . .
H26A H 0.4380 0.0178 0.8099 0.048 Uiso 1 1 calc R . .
H26B H 0.3926 -0.0616 0.7539 0.048 Uiso 1 1 calc R . .
C27 C 0.60026(19) -0.00932(12) 0.67324(13) 0.0362(4) Uani 1 1 d . . .
H27A H 0.5955 -0.0646 0.6475 0.043 Uiso 1 1 calc R . .
H27B H 0.6378 -0.0128 0.7364 0.043 Uiso 1 1 calc R . .
C28 C 0.68863(19) 0.04216(12) 0.61568(13) 0.0358(4) Uani 1 1 d . . .
H28A H 0.6960 0.0968 0.6429 0.043 Uiso 1 1 calc R . .
H28B H 0.7798 0.0184 0.6139 0.043 Uiso 1 1 calc R . .
C29 C 0.6419(2) 0.12774(11) 0.48591(14) 0.0394(4) Uani 1 1 d . . .
H29A H 0.6300 0.1245 0.4184 0.047 Uiso 1 1 calc R . .
H29B H 0.7323 0.1502 0.4992 0.047 Uiso 1 1 calc R . .
C30 C 0.5379(2) 0.18338(11) 0.52380(14) 0.0408(5) Uani 1 1 d . . .
H30A H 0.5511 0.1891 0.5909 0.049 Uiso 1 1 calc R . .
H30B H 0.5456 0.2375 0.4954 0.049 Uiso 1 1 calc R . .
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_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Li1 O1 112.69(16) 3_656 . yes
O5 Li1 O4 109.75(16) 3_656 . yes
O1 Li1 O4 105.91(16) . . yes
O5 Li1 O3 103.40(16) 3_656 . yes
O1 Li1 O3 138.92(17) . . yes
O4 Li1 O3 78.36(12) . . yes
O5 Li1 O2 100.34(15) 3_656 . yes
O1 Li1 O2 78.74(12) . . yes
O4 Li1 O2 144.16(17) . . yes
O3 Li1 O2 76.05(12) . . yes
C21 O1 C30 113.14(15) . . ?
C21 O1 Li1 110.79(15) . . ?
C30 O1 Li1 121.80(14) . . ?
C23 O2 C22 112.72(16) . . ?
C23 O2 Li1 107.99(14) . . ?
C22 O2 Li1 107.96(14) . . ?
C25 O3 C24 114.22(15) . . ?
C25 O3 Li1 102.94(14) . . ?
C24 O3 Li1 113.28(14) . . ?
C26 O4 C27 111.41(14) . . ?
C26 O4 Li1 112.75(14) . . ?
C27 O4 Li1 124.37(14) . . ?
C29 O5 C28 113.43(14) . . ?
C29 O5 Li1 117.55(15) . 3_656 ?
C28 O5 Li1 119.40(14) . 3_656 ?
C2 C1 C15 120.3(10) . . ?
C2 C1 H1 119.8 . . ?
C15 C1 H1 119.8 . . ?
C3 C2 C1 124.6(11) . . ?
C3 C2 H2 117.7 . . ?
C1 C2 H2 117.7 . . ?
C17 C3 C2 112.7(13) . . ?
C17 C3 C4 115.0(13) . . ?
C2 C3 C4 131.1(11) . . ?
C3 C4 C5 119.4(11) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C6 C5 C4 124.2(16) . . ?
C6 C5 H5 117.9 . . ?
C4 C5 H5 117.9 . . ?
C5 C6 C18 113.8(14) . . ?
C5 C6 C7 132.0(11) . . ?
C18 C6 C7 112.6(10) . . ?
C6 C7 C8 124.3(9) . . ?
C6 C7 H7 117.9 . . ?
C8 C7 H7 117.9 . . ?
C9 C8 C7 119.8(12) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C8 C9 C19 115.5(10) . . ?
C8 C9 C10 131.1(9) . . ?
C19 C9 C10 112.7(7) . . ?
C9 C10 C11 122.7(8) . . ?
C9 C10 H10 118.6 . . ?
C11 C10 H10 118.6 . . ?
C12 C11 C10 121.2(11) . . ?
C12 C11 H11 119.4 . . ?
C10 C11 H11 119.4 . . ?
C11 C12 C20 114.4(9) . . ?
C11 C12 C13 131.4(10) . . ?
C20 C12 C13 113.3(7) . . ?
C14 C13 C12 119.3(9) . . ?
C14 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
C15 C14 C13 126.8(10) . . ?
C15 C14 H14 116.6 . . ?
C13 C14 H14 116.6 . . ?
C14 C15 C16 111.5(11) . . ?
C14 C15 C1 133.6(11) . . ?
C16 C15 C1 113.7(11) . . ?
C17 C16 C15 123.7(11) . . ?
C17 C16 C20 107.4(7) . . ?
C15 C16 C20 124.7(10) . . ?
C16 C17 C18 108.7(7) . . ?
C16 C17 C3 123.9(12) . . ?
C18 C17 C3 122.2(12) . . ?
C19 C18 C17 107.8(7) . . ?
C19 C18 C6 121.5(10) . . ?
C17 C18 C6 124.0(11) . . ?
C18 C19 C9 124.8(9) . . ?
C18 C19 C20 108.0(7) . . ?
C9 C19 C20 121.8(8) . . ?
C12 C20 C16 123.3(8) . . ?
C12 C20 C19 125.3(8) . . ?
C16 C20 C19 108.1(7) . . ?
C15X C1X C2X 130.5(17) . . ?
C15X C1X H1X 114.8 . . ?
C2X C1X H1X 114.8 . . ?
C1X C2X C3X 115.3(12) . . ?
C1X C2X H2X 122.3 . . ?
C3X C2X H2X 122.3 . . ?
C4X C3X C17X 113.1(12) . . ?
C4X C3X C2X 128.6(12) . . ?
C17X C3X C2X 117.1(12) . . ?
C3X C4X C5X 122.3(11) . . ?
C3X C4X H4X 118.8 . . ?
C5X C4X H4X 118.8 . . ?
C6X C5X C4X 121.0(8) . . ?
C6X C5X H5X 119.5 . . ?
C4X C5X H5X 119.5 . . ?
C7X C6X C5X 130.2(11) . . ?
C7X C6X C18X 113.2(11) . . ?
C5X C6X C18X 115.2(10) . . ?
C6X C7X C8X 118.6(9) . . ?
C6X C7X H7X 120.7 . . ?
C8X C7X H7X 120.7 . . ?
C9X C8X C7X 125.2(9) . . ?
C9X C8X H8X 117.4 . . ?
C7X C8X H8X 117.4 . . ?
C8X C9X C19X 114.3(11) . . ?
C8X C9X C10X 129.9(11) . . ?
C19X C9X C10X 113.9(12) . . ?
C9X C10X C11X 118.6(11) . . ?
C9X C10X H10X 120.7 . . ?
C11X C10X H10X 120.7 . . ?
C12X C11X C10X 123.9(11) . . ?
C12X C11X H11X 118.1 . . ?
C10X C11X H11X 118.1 . . ?
C11X C12X C20X 114.1(12) . . ?
C11X C12X C13X 132.7(13) . . ?
C20X C12X C13X 112.5(13) . . ?
C12X C13X C14X 125.0(15) . . ?
C12X C13X H13X 117.5 . . ?
C14X C13X H13X 117.5 . . ?
C13X C14X C15X 117.8(12) . . ?
C13X C14X H14X 121.1 . . ?
C15X C14X H14X 121.1 . . ?
C1X C15X C16X 109.3(14) . . ?
C1X C15X C14X 131.7(14) . . ?
C16X C15X C14X 117.8(13) . . ?
C17X C16X C15X 126.6(12) . . ?
C17X C16X C20X 108.4(8) . . ?
C15X C16X C20X 120.4(12) . . ?
C18X C17X C16X 107.7(8) . . ?
C18X C17X C3X 126.4(10) . . ?
C16X C17X C3X 119.9(11) . . ?
C19X C18X C17X 108.7(7) . . ?
C19X C18X C6X 126.2(10) . . ?
C17X C18X C6X 120.5(9) . . ?
C18X C19X C9X 121.6(10) . . ?
C18X C19X C20X 108.5(7) . . ?
C9X C19X C20X 125.6(11) . . ?
C12X C20X C16X 125.1(12) . . ?
C12X C20X C19X 122.4(12) . . ?
C16X C20X C19X 106.7(7) . . ?
O1 C21 C22 106.61(16) . . ?
O1 C21 H21A 110.4 . . ?
C22 C21 H21A 110.4 . . ?
O1 C21 H21B 110.4 . . ?
C22 C21 H21B 110.4 . . ?
H21A C21 H21B 108.6 . . ?
O2 C22 C21 110.15(16) . . ?
O2 C22 H22A 109.6 . . ?
C21 C22 H22A 109.6 . . ?
O2 C22 H22B 109.6 . . ?
C21 C22 H22B 109.6 . . ?
H22A C22 H22B 108.1 . . ?
O2 C23 C24 106.43(17) . . ?
O2 C23 H23A 110.4 . . ?
C24 C23 H23A 110.4 . . ?
O2 C23 H23B 110.4 . . ?
C24 C23 H23B 110.4 . . ?
H23A C23 H23B 108.6 . . ?
O3 C24 C23 109.78(17) . . ?
O3 C24 H24A 109.7 . . ?
C23 C24 H24A 109.7 . . ?
O3 C24 H24B 109.7 . . ?
C23 C24 H24B 109.7 . . ?
H24A C24 H24B 108.2 . . ?
O3 C25 C26 105.60(15) . . ?
O3 C25 H25A 110.6 . . ?
C26 C25 H25A 110.6 . . ?
O3 C25 H25B 110.6 . . ?
C26 C25 H25B 110.6 . . ?
H25A C25 H25B 108.8 . . ?
O4 C26 C25 107.21(15) . . ?
O4 C26 H26A 110.3 . . ?
C25 C26 H26A 110.3 . . ?
O4 C26 H26B 110.3 . . ?
C25 C26 H26B 110.3 . . ?
H26A C26 H26B 108.5 . . ?
O4 C27 C28 109.07(15) . . ?
O4 C27 H27A 109.9 . . ?
C28 C27 H27A 109.9 . . ?
O4 C27 H27B 109.9 . . ?
C28 C27 H27B 109.9 . . ?
H27A C27 H27B 108.3 . . ?
O5 C28 C27 110.01(15) . . ?
O5 C28 H28A 109.7 . . ?
C27 C28 H28A 109.7 . . ?
O5 C28 H28B 109.7 . . ?
C27 C28 H28B 109.7 . . ?
H28A C28 H28B 108.2 . . ?
O5 C29 C30 112.29(16) . . ?
O5 C29 H29A 109.1 . . ?
C30 C29 H29A 109.1 . . ?
O5 C29 H29B 109.1 . . ?
C30 C29 H29B 109.1 . . ?
H29A C29 H29B 107.9 . . ?
O1 C30 C29 108.13(15) . . ?
O1 C30 H30A 110.1 . . ?
C29 C30 H30A 110.1 . . ?
O1 C30 H30B 110.1 . . ?
C29 C30 H30B 110.1 . . ?
H30A C30 H30B 108.4 . . ?
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 O5 1.951(3) 3_656 yes
Li1 O1 2.039(4) . yes
Li1 O4 2.068(4) . yes
Li1 O3 2.158(4) . yes
Li1 O2 2.216(4) . yes
O1 C21 1.431(2) . ?
O1 C30 1.434(2) . ?
O2 C23 1.424(2) . ?
O2 C22 1.439(2) . ?
O3 C25 1.428(2) . ?
O3 C24 1.433(2) . ?
O4 C26 1.432(2) . ?
O4 C27 1.434(2) . ?
O5 C29 1.436(2) . ?
O5 C28 1.438(2) . ?
O5 Li1 1.951(3) 3_656 yes
C1 C2 1.403(17) . ?
C1 C15 1.442(16) . ?
C1 H1 0.9500 . ?
C2 C3 1.39(2) . ?
C2 H2 0.9500 . ?
C3 C17 1.392(8) . ?
C3 C4 1.41(2) . ?
C4 C5 1.464(17) . ?
C4 H4 0.9500 . ?
C5 C6 1.340(17) . ?
C5 H5 0.9500 . ?
C6 C18 1.397(8) . ?
C6 C7 1.415(17) . ?
C7 C8 1.433(15) . ?
C7 H7 0.9500 . ?
C8 C9 1.351(13) . ?
C8 H8 0.9500 . ?
C9 C19 1.390(7) . ?
C9 C10 1.432(13) . ?
C10 C11 1.441(13) . ?
C10 H10 0.9500 . ?
C11 C12 1.354(14) . ?
C11 H11 0.9500 . ?
C12 C20 1.379(7) . ?
C12 C13 1.446(8) . ?
C13 C14 1.407(12) . ?
C13 H13 0.9500 . ?
C14 C15 1.360(16) . ?
C14 H14 0.9500 . ?
C15 C16 1.382(7) . ?
C16 C17 1.381(8) . ?
C16 C20 1.391(9) . ?
C17 C18 1.386(8) . ?
C18 C19 1.380(7) . ?
C19 C20 1.392(7) . ?
C1X C15X 1.370(18) . ?
C1X C2X 1.38(2) . ?
C1X H1X 0.9500 . ?
C2X C3X 1.450(18) . ?
C2X H2X 0.9500 . ?
C3X C4X 1.368(19) . ?
C3X C17X 1.390(9) . ?
C4X C5X 1.460(19) . ?
C4X H4X 0.9500 . ?
C5X C6X 1.398(16) . ?
C5X H5X 0.9500 . ?
C6X C7X 1.397(16) . ?
C6X C18X 1.402(9) . ?
C7X C8X 1.477(19) . ?
C7X H7X 0.9500 . ?
C8X C9X 1.346(17) . ?
C8X H8X 0.9500 . ?
C9X C19X 1.390(9) . ?
C9X C10X 1.422(17) . ?
C10X C11X 1.49(2) . ?
C10X H10X 0.9500 . ?
C11X C12X 1.372(15) . ?
C11X H11X 0.9500 . ?
C12X C20X 1.383(10) . ?
C12X C13X 1.406(9) . ?
C13X C14X 1.417(10) . ?
C13X H13X 0.9500 . ?
C14X C15X 1.421(17) . ?
C14X H14X 0.9500 . ?
C15X C16X 1.387(11) . ?
C16X C17X 1.385(10) . ?
C16X C20X 1.391(11) . ?
C17X C18X 1.374(9) . ?
C18X C19X 1.369(10) . ?
C19X C20X 1.392(10) . ?
C21 C22 1.498(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.502(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.492(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.493(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.498(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
