#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:21:25 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178505 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/70/4067094.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_4067094
loop_
_publ_author_name
'Lorbach, Andreas'
'Bolte, Michael'
'Lerner, Hans-Wolfram'
'Wagner, Matthias'
_publ_section_title
;
 Dilithio 9,10-Diborataanthracene: Molecular Structure and 1,4-Addition
 Reactions
;
_journal_issue                   22
_journal_name_full               Organometallics
_journal_page_first              5762
_journal_paper_doi               10.1021/om100825m
_journal_volume                  29
_journal_year                    2010
_chemical_formula_moiety         'C28 H42 B2 Li2 O4'
_chemical_formula_sum            'C28 H42 B2 Li2 O4'
_chemical_formula_weight         478.12
_chemical_name_systematic        ?
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                101.971(11)
_cell_angle_beta                 104.514(11)
_cell_angle_gamma                100.804(11)
_cell_formula_units_Z            2
_cell_length_a                   8.5547(13)
_cell_length_b                   10.8865(15)
_cell_length_c                   16.236(2)
_cell_measurement_reflns_used    8337
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.9
_cell_measurement_theta_min      3.4
_cell_volume                     1385.5(4)
_computing_cell_refinement       'X-Area (Stoe & Cie, 2001)'
_computing_data_collection       'X-Area (Stoe & Cie, 2001)'
_computing_data_reduction        'X-Area (Stoe & Cie, 2001)'
_computing_molecular_graphics    'XP in SHELXTL-Plus (Sheldrick, 1991)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008) '
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008) '
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1216
_diffrn_reflns_av_sigmaI/netI    0.1089
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            20027
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.66
_diffrn_reflns_theta_min         3.35
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.146
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             516
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.558
_refine_diff_density_min         -0.288
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       0.009(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.948
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         5203
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.948
_refine_ls_R_factor_all          0.1270
_refine_ls_R_factor_gt           0.0651
_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)+(0.0719P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1377
_refine_ls_wR_factor_ref         0.1628
_reflns_number_gt                2906
_reflns_number_total             5203
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            om100825m_si_002.cif
_cod_data_source_block           wa1005
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1385.5(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4067094
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Li1 Li 0.6286(6) 0.4029(4) 0.9393(3) 0.0326(10) Uani 1 1 d .
B1 B 0.6609(4) 0.6021(3) 1.0520(2) 0.0303(7) Uani 1 1 d .
H1 H 0.7618 0.6660 1.0848 0.036 Uiso 1 1 calc R
C1 C 0.5578(4) 0.6089(2) 0.96280(18) 0.0302(6) Uani 1 1 d .
C2 C 0.4028(4) 0.5106(2) 0.91268(17) 0.0293(6) Uani 1 1 d .
C3 C 0.3141(4) 0.5228(3) 0.82769(18) 0.0365(7) Uani 1 1 d .
H3 H 0.2124 0.4604 0.7942 0.044 Uiso 1 1 calc R
C4 C 0.3707(5) 0.6204(3) 0.7937(2) 0.0454(8) Uani 1 1 d .
H4 H 0.3081 0.6252 0.7378 0.054 Uiso 1 1 calc R
C5 C 0.5212(5) 0.7140(3) 0.8410(2) 0.0447(8) Uani 1 1 d .
H5 H 0.5607 0.7813 0.8166 0.054 Uiso 1 1 calc R
C6 C 0.6107(4) 0.7084(3) 0.92190(19) 0.0364(7) Uani 1 1 d .
H6 H 0.7121 0.7727 0.9526 0.044 Uiso 1 1 calc R
O11 O 0.7043(3) 0.24237(19) 0.94080(14) 0.0440(6) Uani 1 1 d .
C12 C 0.6783(5) 0.1639(3) 0.9996(2) 0.0556(10) Uani 1 1 d .
H12A H 0.5662 0.1028 0.9758 0.067 Uiso 1 1 calc R
H12B H 0.6884 0.2190 1.0584 0.067 Uiso 1 1 calc R
C13 C 0.8119(5) 0.0913(3) 1.0061(2) 0.0504(9) Uani 1 1 d .
H13A H 0.7744 0.0067 1.0178 0.061 Uiso 1 1 calc R
H13B H 0.9154 0.1423 1.0534 0.061 Uiso 1 1 calc R
C14 C 0.8388(5) 0.0729(3) 0.9165(2) 0.0560(10) Uani 1 1 d .
H14A H 0.9557 0.0712 0.9206 0.067 Uiso 1 1 calc R
H14B H 0.7636 -0.0089 0.8750 0.067 Uiso 1 1 calc R
C15 C 0.7987(5) 0.1882(3) 0.8868(2) 0.0455(8) Uani 1 1 d .
H15A H 0.9027 0.2533 0.8945 0.055 Uiso 1 1 calc R
H15B H 0.7322 0.1613 0.8237 0.055 Uiso 1 1 calc R
O21 O 0.7531(3) 0.44383(18) 0.85506(12) 0.0354(5) Uani 1 1 d .
C22 C 0.6787(4) 0.4209(3) 0.7607(2) 0.0465(8) Uani 1 1 d .
H22A H 0.5794 0.4565 0.7486 0.056 Uiso 1 1 calc R
H22B H 0.6444 0.3268 0.7309 0.056 Uiso 1 1 calc R
C23 C 0.8127(5) 0.4899(3) 0.7285(2) 0.0508(9) Uani 1 1 d .
H23A H 0.8831 0.4323 0.7119 0.061 Uiso 1 1 calc R
H23B H 0.7635 0.5211 0.6773 0.061 Uiso 1 1 calc R
C24 C 0.9119(4) 0.6018(3) 0.8079(2) 0.0449(8) Uani 1 1 d .
H24A H 0.8580 0.6749 0.8117 0.054 Uiso 1 1 calc R
H24B H 1.0274 0.6330 0.8066 0.054 Uiso 1 1 calc R
C25 C 0.9088(4) 0.5412(3) 0.88341(19) 0.0390(7) Uani 1 1 d .
H25A H 1.0039 0.5013 0.8968 0.047 Uiso 1 1 calc R
H25B H 0.9161 0.6075 0.9371 0.047 Uiso 1 1 calc R
Li1A Li 0.3600(6) 1.0695(4) 0.5669(3) 0.0352(11) Uani 1 1 d .
B1A B 0.3506(4) 0.8955(3) 0.4374(2) 0.0319(7) Uani 1 1 d .
H1A H 0.2564 0.8300 0.3982 0.038 Uiso 1 1 calc R
C1A C 0.4619(4) 0.8695(2) 0.51720(17) 0.0310(6) Uani 1 1 d .
C2A C 0.6066(4) 0.9713(3) 0.57801(17) 0.0315(6) Uani 1 1 d .
C3A C 0.7082(4) 0.9377(3) 0.65076(19) 0.0430(8) Uani 1 1 d .
H3A H 0.8013 1.0025 0.6917 0.052 Uiso 1 1 calc R
C4A C 0.6765(5) 0.8168(4) 0.6634(2) 0.0563(10) Uani 1 1 d .
H4A H 0.7483 0.7985 0.7117 0.068 Uiso 1 1 calc R
C5A C 0.5373(5) 0.7185(3) 0.6050(2) 0.0534(10) Uani 1 1 d .
H5A H 0.5152 0.6345 0.6144 0.064 Uiso 1 1 calc R
C6A C 0.4357(5) 0.7442(3) 0.5358(2) 0.0429(8) Uani 1 1 d .
H6A H 0.3426 0.6768 0.4976 0.052 Uiso 1 1 calc R
O11A O 0.2192(3) 1.19621(18) 0.54922(12) 0.0366(5) Uani 1 1 d .
C12A C 0.2785(4) 1.3351(3) 0.5858(2) 0.0432(8) Uani 1 1 d .
H12C H 0.3760 1.3697 0.5675 0.052 Uiso 1 1 calc R
H12D H 0.3113 1.3579 0.6511 0.052 Uiso 1 1 calc R
C13A C 0.1341(6) 1.3898(4) 0.5497(3) 0.0756(13) Uani 1 1 d .
H13C H 0.0676 1.4015 0.5914 0.091 Uiso 1 1 calc R
H13D H 0.1742 1.4744 0.5386 0.091 Uiso 1 1 calc R
C14A C 0.0350(5) 1.2923(3) 0.4670(3) 0.0610(10) Uani 1 1 d .
H14C H 0.0786 1.3057 0.4177 0.073 Uiso 1 1 calc R
H14D H -0.0836 1.2950 0.4519 0.073 Uiso 1 1 calc R
C15A C 0.0550(4) 1.1660(3) 0.4866(2) 0.0423(7) Uani 1 1 d .
H15C H -0.0318 1.1316 0.5123 0.051 Uiso 1 1 calc R
H15D H 0.0463 1.1007 0.4321 0.051 Uiso 1 1 calc R
O21A O 0.3044(3) 1.04384(19) 0.67459(13) 0.0397(5) Uani 1 1 d .
C22A C 0.3506(5) 0.9479(3) 0.7180(2) 0.0515(9) Uani 1 1 d .
H22C H 0.4666 0.9796 0.7579 0.062 Uiso 1 1 calc R
H22D H 0.3410 0.8663 0.6744 0.062 Uiso 1 1 calc R
C23A C 0.2290(6) 0.9272(4) 0.7694(3) 0.0714(13) Uani 1 1 d .
H23C H 0.1257 0.8606 0.7323 0.086 Uiso 1 1 calc R
H23D H 0.2785 0.8989 0.8220 0.086 Uiso 1 1 calc R
C24A C 0.1938(5) 1.0530(3) 0.7954(2) 0.0554(10) Uani 1 1 d .
H24C H 0.2686 1.1031 0.8548 0.067 Uiso 1 1 calc R
H24D H 0.0766 1.0422 0.7960 0.067 Uiso 1 1 calc R
C25A C 0.2248(5) 1.1211(3) 0.7262(2) 0.0494(9) Uani 1 1 d .
H25C H 0.1181 1.1277 0.6881 0.059 Uiso 1 1 calc R
H25D H 0.2980 1.2097 0.7548 0.059 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'
B B 0.0013 0.0007 '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
O11 Li1 O21 91.6(2) . .
O11 Li1 C1 170.8(3) . .
O21 Li1 C1 93.22(18) . .
O11 Li1 C2 149.9(3) . .
O21 Li1 C2 104.1(2) . .
C1 Li1 C2 35.05(11) . .
O11 Li1 B1 134.4(2) . .
O21 Li1 B1 109.6(2) . .
C1 Li1 B1 36.44(12) . .
C2 Li1 B1 64.10(15) . .
O11 Li1 C2 107.6(2) . 2_667
O21 Li1 C2 143.4(2) . 2_667
C1 Li1 C2 64.28(14) . 2_667
C2 Li1 C2 74.56(16) . 2_667
B1 Li1 C2 35.96(11) . 2_667
O11 Li1 B1 117.2(2) . 2_667
O21 Li1 B1 135.0(2) . 2_667
C1 Li1 B1 63.85(15) . 2_667
C2 Li1 B1 35.94(11) . 2_667
B1 Li1 B1 75.42(17) . 2_667
C2 Li1 B1 62.50(14) 2_667 2_667
O11 Li1 C1 100.99(18) . 2_667
O21 Li1 C1 167.2(2) . 2_667
C1 Li1 C1 74.70(15) . 2_667
C2 Li1 C1 63.48(14) . 2_667
B1 Li1 C1 63.08(14) . 2_667
C2 Li1 C1 33.84(11) 2_667 2_667
B1 Li1 C1 35.20(12) 2_667 2_667
C1 B1 C2 117.8(3) . 2_667
C1 B1 Li1 70.36(19) . .
C2 B1 Li1 73.51(17) 2_667 .
C1 B1 Li1 72.9(2) . 2_667
C2 B1 Li1 69.52(18) 2_667 2_667
Li1 B1 Li1 104.57(17) . 2_667
C1 B1 H1 121.1 . .
C2 B1 H1 121.1 2_667 .
Li1 B1 H1 126.9 . .
Li1 B1 H1 128.5 2_667 .
C6 C1 C2 116.8(3) . .
C6 C1 B1 122.2(3) . .
C2 C1 B1 121.0(2) . .
C6 C1 Li1 123.4(2) . .
C2 C1 Li1 73.43(19) . .
B1 C1 Li1 73.20(18) . .
C6 C1 Li1 131.2(2) . 2_667
C2 C1 Li1 71.97(18) . 2_667
B1 C1 Li1 71.85(19) . 2_667
Li1 C1 Li1 105.30(15) . 2_667
C3 C2 C1 117.4(2) . .
C3 C2 B1 121.4(3) . 2_667
C1 C2 B1 121.2(2) . 2_667
C3 C2 Li1 125.3(2) . .
C1 C2 Li1 71.53(19) . .
B1 C2 Li1 74.54(19) 2_667 .
C3 C2 Li1 129.3(2) . 2_667
C1 C2 Li1 74.19(18) . 2_667
B1 C2 Li1 70.53(17) 2_667 2_667
Li1 C2 Li1 105.44(16) . 2_667
C4 C3 C2 122.5(3) . .
C4 C3 H3 118.8 . .
C2 C3 H3 118.8 . .
C3 C4 C5 120.4(3) . .
C3 C4 H4 119.8 . .
C5 C4 H4 119.8 . .
C6 C5 C4 120.1(3) . .
C6 C5 H5 120.0 . .
C4 C5 H5 120.0 . .
C5 C6 C1 122.8(3) . .
C5 C6 H6 118.6 . .
C1 C6 H6 118.6 . .
C12 O11 C15 109.4(2) . .
C12 O11 Li1 124.3(2) . .
C15 O11 Li1 126.3(2) . .
O11 C12 C13 105.6(2) . .
O11 C12 H12A 110.6 . .
C13 C12 H12A 110.6 . .
O11 C12 H12B 110.6 . .
C13 C12 H12B 110.6 . .
H12A C12 H12B 108.8 . .
C12 C13 C14 103.3(3) . .
C12 C13 H13A 111.1 . .
C14 C13 H13A 111.1 . .
C12 C13 H13B 111.1 . .
C14 C13 H13B 111.1 . .
H13A C13 H13B 109.1 . .
C15 C14 C13 104.5(2) . .
C15 C14 H14A 110.9 . .
C13 C14 H14A 110.9 . .
C15 C14 H14B 110.9 . .
C13 C14 H14B 110.9 . .
H14A C14 H14B 108.9 . .
O11 C15 C14 106.9(2) . .
O11 C15 H15A 110.3 . .
C14 C15 H15A 110.3 . .
O11 C15 H15B 110.3 . .
C14 C15 H15B 110.3 . .
H15A C15 H15B 108.6 . .
C25 O21 C22 109.1(2) . .
C25 O21 Li1 122.1(2) . .
C22 O21 Li1 125.1(2) . .
O21 C22 C23 105.7(3) . .
O21 C22 H22A 110.6 . .
C23 C22 H22A 110.6 . .
O21 C22 H22B 110.6 . .
C23 C22 H22B 110.6 . .
H22A C22 H22B 108.7 . .
C24 C23 C22 102.8(2) . .
C24 C23 H23A 111.2 . .
C22 C23 H23A 111.2 . .
C24 C23 H23B 111.2 . .
C22 C23 H23B 111.2 . .
H23A C23 H23B 109.1 . .
C23 C24 C25 102.1(2) . .
C23 C24 H24A 111.3 . .
C25 C24 H24A 111.3 . .
C23 C24 H24B 111.3 . .
C25 C24 H24B 111.3 . .
H24A C24 H24B 109.2 . .
O21 C25 C24 106.4(2) . .
O21 C25 H25A 110.5 . .
C24 C25 H25A 110.5 . .
O21 C25 H25B 110.5 . .
C24 C25 H25B 110.5 . .
H25A C25 H25B 108.6 . .
O21A Li1A O11A 94.0(2) . .
O21A Li1A C1A 155.9(3) . 2_676
O11A Li1A C1A 97.71(19) . 2_676
O21A Li1A C2A 162.2(3) . 2_676
O11A Li1A C2A 95.92(19) . 2_676
C1A Li1A C2A 35.75(11) 2_676 2_676
O21A Li1A B1A 120.6(2) . 2_676
O11A Li1A B1A 124.4(2) . 2_676
C1A Li1A B1A 36.51(12) 2_676 2_676
C2A Li1A B1A 64.53(15) 2_676 2_676
O21A Li1A B1A 126.4(2) . .
O11A Li1A B1A 119.5(2) . .
C1A Li1A B1A 64.37(14) 2_676 .
C2A Li1A B1A 36.02(11) 2_676 .
B1A Li1A B1A 75.31(18) 2_676 .
O21A Li1A C2A 100.1(2) . .
O11A Li1A C2A 159.8(2) . .
C1A Li1A C2A 64.06(15) 2_676 .
C2A Li1A C2A 74.56(17) 2_676 .
B1A Li1A C2A 35.43(12) 2_676 .
B1A Li1A C2A 62.25(15) . .
O21A Li1A C1A 102.6(2) . .
O11A Li1A C1A 154.3(2) . .
C1A Li1A C1A 74.72(16) 2_676 .
C2A Li1A C1A 63.40(14) 2_676 .
B1A Li1A C1A 62.55(15) 2_676 .
B1A Li1A C1A 34.99(12) . .
C2A Li1A C1A 33.66(11) . .
C2A B1A C1A 118.3(3) 2_676 .
C2A B1A Li1A 74.7(2) 2_676 2_676
C1A B1A Li1A 69.08(19) . 2_676
C2A B1A Li1A 68.66(17) 2_676 .
C1A B1A Li1A 74.43(19) . .
Li1A B1A Li1A 104.69(18) 2_676 .
C2A B1A H1A 120.9 2_676 .
C1A B1A H1A 120.9 . .
Li1A B1A H1A 127.2 2_676 .
Li1A B1A H1A 128.1 . .
C6A C1A C2A 116.8(3) . .
C6A C1A B1A 122.6(3) . .
C2A C1A B1A 120.6(2) . .
C6A C1A Li1A 122.8(2) . 2_676
C2A C1A Li1A 72.88(18) . 2_676
B1A C1A Li1A 74.41(19) . 2_676
C6A C1A Li1A 131.9(2) . .
C2A C1A Li1A 72.24(19) . .
B1A C1A Li1A 70.58(18) . .
Li1A C1A Li1A 105.28(16) 2_676 .
C3A C2A C1A 117.1(3) . .
C3A C2A B1A 121.8(3) . 2_676
C1A C2A B1A 121.1(2) . 2_676
C3A C2A Li1A 123.7(2) . 2_676
C1A C2A Li1A 71.37(18) . 2_676
B1A C2A Li1A 75.32(18) 2_676 2_676
C3A C2A Li1A 130.8(2) . .
C1A C2A Li1A 74.10(19) . .
B1A C2A Li1A 69.87(19) 2_676 .
Li1A C2A Li1A 105.44(17) 2_676 .
C4A C3A C2A 122.7(3) . .
C4A C3A H3A 118.7 . .
C2A C3A H3A 118.7 . .
C3A C4A C5A 120.4(3) . .
C3A C4A H4A 119.8 . .
C5A C4A H4A 119.8 . .
C6A C5A C4A 119.8(3) . .
C6A C5A H5A 120.1 . .
C4A C5A H5A 120.1 . .
C5A C6A C1A 123.2(3) . .
C5A C6A H6A 118.4 . .
C1A C6A H6A 118.4 . .
C12A O11A C15A 109.2(2) . .
C12A O11A Li1A 124.6(2) . .
C15A O11A Li1A 125.3(2) . .
O11A C12A C13A 105.6(3) . .
O11A C12A H12C 110.6 . .
C13A C12A H12C 110.6 . .
O11A C12A H12D 110.6 . .
C13A C12A H12D 110.6 . .
H12C C12A H12D 108.7 . .
C14A C13A C12A 104.3(3) . .
C14A C13A H13C 110.9 . .
C12A C13A H13C 110.9 . .
C14A C13A H13D 110.9 . .
C12A C13A H13D 110.9 . .
H13C C13A H13D 108.9 . .
C13A C14A C15A 103.5(3) . .
C13A C14A H14C 111.1 . .
C15A C14A H14C 111.1 . .
C13A C14A H14D 111.1 . .
C15A C14A H14D 111.1 . .
H14C C14A H14D 109.0 . .
O11A C15A C14A 105.3(3) . .
O11A C15A H15C 110.7 . .
C14A C15A H15C 110.7 . .
O11A C15A H15D 110.7 . .
C14A C15A H15D 110.7 . .
H15C C15A H15D 108.8 . .
C22A O21A C25A 108.5(2) . .
C22A O21A Li1A 124.0(2) . .
C25A O21A Li1A 127.4(2) . .
O21A C22A C23A 104.5(3) . .
O21A C22A H22C 110.9 . .
C23A C22A H22C 110.9 . .
O21A C22A H22D 110.9 . .
C23A C22A H22D 110.9 . .
H22C C22A H22D 108.9 . .
C24A C23A C22A 105.0(3) . .
C24A C23A H23C 110.7 . .
C22A C23A H23C 110.7 . .
C24A C23A H23D 110.7 . .
C22A C23A H23D 110.7 . .
H23C C23A H23D 108.8 . .
C23A C24A C25A 105.1(3) . .
C23A C24A H24C 110.7 . .
C25A C24A H24C 110.7 . .
C23A C24A H24D 110.7 . .
C25A C24A H24D 110.7 . .
H24C C24A H24D 108.8 . .
O21A C25A C24A 106.6(2) . .
O21A C25A H25C 110.4 . .
C24A C25A H25C 110.4 . .
O21A C25A H25D 110.4 . .
C24A C25A H25D 110.4 . .
H25C C25A H25D 108.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Li1 O11 1.977(5) .
Li1 O21 2.003(4) .
Li1 C1 2.411(5) .
Li1 C2 2.436(5) .
Li1 B1 2.450(5) .
Li1 C2 2.492(5) 2_667
Li1 B1 2.506(6) 2_667
Li1 C1 2.522(5) 2_667
B1 C1 1.520(4) .
B1 C2 1.526(4) 2_667
B1 Li1 2.506(6) 2_667
B1 H1 0.9500 .
C1 C6 1.444(4) .
C1 C2 1.459(4) .
C1 Li1 2.522(5) 2_667
C2 C3 1.445(4) .
C2 B1 1.526(4) 2_667
C2 Li1 2.492(5) 2_667
C3 C4 1.360(4) .
C3 H3 0.9500 .
C4 C5 1.405(5) .
C4 H4 0.9500 .
C5 C6 1.365(5) .
C5 H5 0.9500 .
C6 H6 0.9500 .
O11 C12 1.437(3) .
O11 C15 1.445(3) .
C12 C13 1.502(5) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 C14 1.508(4) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 C15 1.502(4) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
O21 C25 1.439(4) .
O21 C22 1.452(4) .
C22 C23 1.514(5) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 C24 1.510(5) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 C25 1.511(4) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
Li1A O21A 1.983(4) .
Li1A O11A 2.013(5) .
Li1A C1A 2.381(5) 2_676
Li1A C2A 2.401(5) 2_676
Li1A B1A 2.455(6) 2_676
Li1A B1A 2.494(5) .
Li1A C2A 2.522(6) .
Li1A C1A 2.547(5) .
B1A C2A 1.516(4) 2_676
B1A C1A 1.516(4) .
B1A Li1A 2.455(6) 2_676
B1A H1A 0.9500 .
C1A C6A 1.446(4) .
C1A C2A 1.468(4) .
C1A Li1A 2.381(5) 2_676
C2A C3A 1.438(4) .
C2A B1A 1.516(4) 2_676
C2A Li1A 2.401(5) 2_676
C3A C4A 1.361(5) .
C3A H3A 0.9500 .
C4A C5A 1.413(6) .
C4A H4A 0.9500 .
C5A C6A 1.353(5) .
C5A H5A 0.9500 .
C6A H6A 0.9500 .
O11A C12A 1.444(3) .
O11A C15A 1.445(4) .
C12A C13A 1.510(5) .
C12A H12C 0.9900 .
C12A H12D 0.9900 .
C13A C14A 1.466(6) .
C13A H13C 0.9900 .
C13A H13D 0.9900 .
C14A C15A 1.504(5) .
C14A H14C 0.9900 .
C14A H14D 0.9900 .
C15A H15C 0.9900 .
C15A H15D 0.9900 .
O21A C22A 1.437(3) .
O21A C25A 1.443(3) .
C22A C23A 1.502(5) .
C22A H22C 0.9900 .
C22A H22D 0.9900 .
C23A C24A 1.458(5) .
C23A H23C 0.9900 .
C23A H23D 0.9900 .
C24A C25A 1.518(4) .
C24A H24C 0.9900 .
C24A H24D 0.9900 .
C25A H25C 0.9900 .
C25A H25D 0.9900 .
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
O11 Li1 B1 C1 -179.5(4) . .
O21 Li1 B1 C1 67.6(2) . .
C2 Li1 B1 C1 -29.00(15) . .
C2 Li1 B1 C1 -128.5(3) 2_667 .
B1 Li1 B1 C1 -65.52(18) 2_667 .
C1 Li1 B1 C1 -100.93(18) 2_667 .
O11 Li1 B1 C2 -51.0(3) . 2_667
O21 Li1 B1 C2 -163.9(3) . 2_667
C1 Li1 B1 C2 128.5(3) . 2_667
C2 Li1 B1 C2 99.51(18) . 2_667
B1 Li1 B1 C2 63.00(16) 2_667 2_667
C1 Li1 B1 C2 27.58(16) 2_667 2_667
O11 Li1 B1 Li1 -114.0(3) . 2_667
O21 Li1 B1 Li1 133.1(3) . 2_667
C1 Li1 B1 Li1 65.51(18) . 2_667
C2 Li1 B1 Li1 36.51(11) . 2_667
C2 Li1 B1 Li1 -63.00(16) 2_667 2_667
B1 Li1 B1 Li1 0.0 2_667 2_667
C1 Li1 B1 Li1 -35.42(10) 2_667 2_667
C2 B1 C1 C6 -177.3(2) 2_667 .
Li1 B1 C1 C6 -119.3(3) . .
Li1 B1 C1 C6 127.8(3) 2_667 .
C2 B1 C1 C2 0.1(4) 2_667 .
Li1 B1 C1 C2 58.1(2) . .
Li1 B1 C1 C2 -54.8(2) 2_667 .
C2 B1 C1 Li1 -58.0(2) 2_667 .
Li1 B1 C1 Li1 -112.89(14) 2_667 .
C2 B1 C1 Li1 54.8(2) 2_667 2_667
Li1 B1 C1 Li1 112.89(14) . 2_667
O21 Li1 C1 C6 -1.4(3) . .
C2 Li1 C1 C6 -111.6(3) . .
B1 Li1 C1 C6 117.8(3) . .
C2 Li1 C1 C6 148.5(3) 2_667 .
B1 Li1 C1 C6 -141.0(3) 2_667 .
C1 Li1 C1 C6 -177.0(3) 2_667 .
O21 Li1 C1 C2 110.2(2) . .
B1 Li1 C1 C2 -130.6(2) . .
C2 Li1 C1 C2 -99.91(17) 2_667 .
B1 Li1 C1 C2 -29.45(15) 2_667 .
C1 Li1 C1 C2 -65.40(16) 2_667 .
O21 Li1 C1 B1 -119.3(2) . .
C2 Li1 C1 B1 130.6(2) . .
C2 Li1 C1 B1 30.66(16) 2_667 .
B1 Li1 C1 B1 101.13(19) 2_667 .
C1 Li1 C1 B1 65.17(17) 2_667 .
O21 Li1 C1 Li1 175.6(3) . 2_667
C2 Li1 C1 Li1 65.40(16) . 2_667
B1 Li1 C1 Li1 -65.17(16) . 2_667
C2 Li1 C1 Li1 -34.51(10) 2_667 2_667
B1 Li1 C1 Li1 35.95(12) 2_667 2_667
C1 Li1 C1 Li1 0.0 2_667 2_667
C6 C1 C2 C3 -1.3(3) . .
B1 C1 C2 C3 -178.8(2) . .
Li1 C1 C2 C3 -120.8(2) . .
Li1 C1 C2 C3 126.5(3) 2_667 .
C6 C1 C2 B1 177.5(2) . 2_667
B1 C1 C2 B1 -0.1(4) . 2_667
Li1 C1 C2 B1 57.9(2) . 2_667
Li1 C1 C2 B1 -54.8(2) 2_667 2_667
C6 C1 C2 Li1 119.5(2) . .
B1 C1 C2 Li1 -58.0(2) . .
Li1 C1 C2 Li1 -112.73(14) 2_667 .
C6 C1 C2 Li1 -127.7(2) . 2_667
B1 C1 C2 Li1 54.7(2) . 2_667
Li1 C1 C2 Li1 112.73(14) . 2_667
O11 Li1 C2 C3 -83.5(5) . .
O21 Li1 C2 C3 35.9(3) . .
C1 Li1 C2 C3 111.0(3) . .
B1 Li1 C2 C3 141.1(3) . .
C2 Li1 C2 C3 178.0(3) 2_667 .
B1 Li1 C2 C3 -117.8(3) 2_667 .
C1 Li1 C2 C3 -147.6(3) 2_667 .
O11 Li1 C2 C1 165.5(5) . .
O21 Li1 C2 C1 -75.1(2) . .
B1 Li1 C2 C1 30.10(15) . .
C2 Li1 C2 C1 67.03(16) 2_667 .
B1 Li1 C2 C1 131.2(2) 2_667 .
C1 Li1 C2 C1 101.42(16) 2_667 .
O11 Li1 C2 B1 34.3(5) . 2_667
O21 Li1 C2 B1 153.7(2) . 2_667
C1 Li1 C2 B1 -131.2(2) . 2_667
B1 Li1 C2 B1 -101.14(18) . 2_667
C2 Li1 C2 B1 -64.21(16) 2_667 2_667
C1 Li1 C2 B1 -29.81(16) 2_667 2_667
O11 Li1 C2 Li1 98.5(5) . 2_667
O21 Li1 C2 Li1 -142.1(3) . 2_667
C1 Li1 C2 Li1 -67.03(16) . 2_667
B1 Li1 C2 Li1 -36.93(11) . 2_667
C2 Li1 C2 Li1 0.0 2_667 2_667
B1 Li1 C2 Li1 64.21(16) 2_667 2_667
C1 Li1 C2 Li1 34.39(10) 2_667 2_667
C1 C2 C3 C4 0.6(4) . .
B1 C2 C3 C4 -178.2(3) 2_667 .
Li1 C2 C3 C4 -85.4(3) . .
Li1 C2 C3 C4 92.2(4) 2_667 .
C2 C3 C4 C5 0.5(4) . .
C3 C4 C5 C6 -0.8(4) . .
C4 C5 C6 C1 0.0(4) . .
C2 C1 C6 C5 1.1(4) . .
B1 C1 C6 C5 178.5(3) . .
Li1 C1 C6 C5 88.2(4) . .
Li1 C1 C6 C5 -87.9(4) 2_667 .
O21 Li1 O11 C12 171.6(3) . .
C2 Li1 O11 C12 -66.1(6) . .
B1 Li1 O11 C12 51.9(5) . .
C2 Li1 O11 C12 23.3(4) 2_667 .
B1 Li1 O11 C12 -44.3(4) 2_667 .
C1 Li1 O11 C12 -11.0(4) 2_667 .
O21 Li1 O11 C15 -5.7(4) . .
C2 Li1 O11 C15 116.5(5) . .
B1 Li1 O11 C15 -125.4(3) . .
C2 Li1 O11 C15 -154.1(3) 2_667 .
B1 Li1 O11 C15 138.4(3) 2_667 .
C1 Li1 O11 C15 171.6(3) 2_667 .
C15 O11 C12 C13 21.4(4) . .
Li1 O11 C12 C13 -156.3(3) . .
O11 C12 C13 C14 -31.6(4) . .
C12 C13 C14 C15 29.8(4) . .
C12 O11 C15 C14 -2.3(4) . .
Li1 O11 C15 C14 175.4(3) . .
C13 C14 C15 O11 -17.6(4) . .
O11 Li1 O21 C25 -103.2(3) . .
C1 Li1 O21 C25 69.0(3) . .
C2 Li1 O21 C25 102.7(3) . .
B1 Li1 O21 C25 35.6(3) . .
C2 Li1 O21 C25 19.7(5) 2_667 .
B1 Li1 O21 C25 124.3(3) 2_667 .
C1 Li1 O21 C25 88.6(12) 2_667 .
O11 Li1 O21 C22 101.0(3) . .
C1 Li1 O21 C22 -86.9(3) . .
C2 Li1 O21 C22 -53.1(3) . .
B1 Li1 O21 C22 -120.2(3) . .
C2 Li1 O21 C22 -136.1(4) 2_667 .
B1 Li1 O21 C22 -31.5(4) 2_667 .
C1 Li1 O21 C22 -67.2(12) 2_667 .
C25 O21 C22 C23 11.0(3) . .
Li1 O21 C22 C23 169.4(2) . .
O21 C22 C23 C24 -30.2(3) . .
C22 C23 C24 C25 37.0(3) . .
C22 O21 C25 C24 12.9(3) . .
Li1 O21 C25 C24 -146.4(2) . .
C23 C24 C25 O21 -31.3(3) . .
O21A Li1A B1A C2A 175.8(4) . 2_676
O11A Li1A B1A C2A 54.8(3) . 2_676
C1A Li1A B1A C2A -29.45(17) 2_676 2_676
B1A Li1A B1A C2A -66.72(18) 2_676 2_676
C2A Li1A B1A C2A -102.24(19) . 2_676
C1A Li1A B1A C2A -129.6(3) . 2_676
O21A Li1A B1A C1A -54.6(3) . .
O11A Li1A B1A C1A -175.7(3) . .
C1A Li1A B1A C1A 100.12(19) 2_676 .
C2A Li1A B1A C1A 129.6(3) 2_676 .
B1A Li1A B1A C1A 62.85(18) 2_676 .
C2A Li1A B1A C1A 27.33(15) . .
O21A Li1A B1A Li1A -117.4(3) . 2_676
O11A Li1A B1A Li1A 121.5(3) . 2_676
C1A Li1A B1A Li1A 37.27(12) 2_676 2_676
C2A Li1A B1A Li1A 66.72(17) 2_676 2_676
B1A Li1A B1A Li1A 0.0 2_676 2_676
C2A Li1A B1A Li1A -35.52(11) . 2_676
C1A Li1A B1A Li1A -62.85(18) . 2_676
C2A B1A C1A C6A -177.5(2) 2_676 .
Li1A B1A C1A C6A -119.2(3) 2_676 .
Li1A B1A C1A C6A 127.9(3) . .
C2A B1A C1A C2A 0.4(4) 2_676 .
Li1A B1A C1A C2A 58.6(2) 2_676 .
Li1A B1A C1A C2A -54.2(2) . .
C2A B1A C1A Li1A -58.2(2) 2_676 2_676
Li1A B1A C1A Li1A -112.86(15) . 2_676
C2A B1A C1A Li1A 54.6(2) 2_676 .
Li1A B1A C1A Li1A 112.86(15) 2_676 .
O21A Li1A C1A C6A 21.0(4) . .
O11A Li1A C1A C6A -108.0(6) . .
C1A Li1A C1A C6A 176.3(4) 2_676 .
C2A Li1A C1A C6A -147.2(3) 2_676 .
B1A Li1A C1A C6A 139.2(3) 2_676 .
B1A Li1A C1A C6A -116.8(4) . .
C2A Li1A C1A C6A 110.4(4) . .
O21A Li1A C1A C2A -89.4(2) . .
O11A Li1A C1A C2A 141.6(6) . .
C1A Li1A C1A C2A 65.92(16) 2_676 .
C2A Li1A C1A C2A 102.40(17) 2_676 .
B1A Li1A C1A C2A 28.77(15) 2_676 .
B1A Li1A C1A C2A 132.9(2) . .
O21A Li1A C1A B1A 137.7(3) . .
O11A Li1A C1A B1A 8.8(6) . .
C1A Li1A C1A B1A -66.94(17) 2_676 .
C2A Li1A C1A B1A -30.46(17) 2_676 .
B1A Li1A C1A B1A -104.09(19) 2_676 .
C2A Li1A C1A B1A -132.9(2) . .
O21A Li1A C1A Li1A -155.3(3) . 2_676
O11A Li1A C1A Li1A 75.7(5) . 2_676
C1A Li1A C1A Li1A 0.0 2_676 2_676
C2A Li1A C1A Li1A 36.48(11) 2_676 2_676
B1A Li1A C1A Li1A -37.15(12) 2_676 2_676
B1A Li1A C1A Li1A 66.94(17) . 2_676
C2A Li1A C1A Li1A -65.92(16) . 2_676
C6A C1A C2A C3A -0.4(3) . .
B1A C1A C2A C3A -178.4(2) . .
Li1A C1A C2A C3A -119.1(3) 2_676 .
Li1A C1A C2A C3A 128.1(2) . .
C6A C1A C2A B1A 177.6(2) . 2_676
B1A C1A C2A B1A -0.4(4) . 2_676
Li1A C1A C2A B1A 59.0(2) 2_676 2_676
Li1A C1A C2A B1A -53.9(2) . 2_676
C6A C1A C2A Li1A 118.6(3) . 2_676
B1A C1A C2A Li1A -59.4(2) . 2_676
Li1A C1A C2A Li1A -112.84(15) . 2_676
C6A C1A C2A Li1A -128.5(2) . .
B1A C1A C2A Li1A 53.5(2) . .
Li1A C1A C2A Li1A 112.84(15) 2_676 .
O21A Li1A C2A C3A -14.8(4) . .
O11A Li1A C2A C3A 118.8(7) . .
C1A Li1A C2A C3A 146.0(3) 2_676 .
C2A Li1A C2A C3A -177.3(4) 2_676 .
B1A Li1A C2A C3A 115.1(4) 2_676 .
B1A Li1A C2A C3A -140.7(3) . .
C1A Li1A C2A C3A -112.4(3) . .
O21A Li1A C2A C1A 97.6(2) . .
O11A Li1A C2A C1A -128.8(7) . .
C1A Li1A C2A C1A -101.64(16) 2_676 .
C2A Li1A C2A C1A -64.95(16) 2_676 .
B1A Li1A C2A C1A -132.5(2) 2_676 .
B1A Li1A C2A C1A -28.36(14) . .
O21A Li1A C2A B1A -129.9(2) . 2_676
O11A Li1A C2A B1A 3.7(7) . 2_676
C1A Li1A C2A B1A 30.90(16) 2_676 2_676
C2A Li1A C2A B1A 67.58(17) 2_676 2_676
B1A Li1A C2A B1A 104.18(18) . 2_676
C1A Li1A C2A B1A 132.5(2) . 2_676
O21A Li1A C2A Li1A 162.5(3) . 2_676
O11A Li1A C2A Li1A -63.9(7) . 2_676
C1A Li1A C2A Li1A -36.69(11) 2_676 2_676
C2A Li1A C2A Li1A 0.0 2_676 2_676
B1A Li1A C2A Li1A -67.59(17) 2_676 2_676
B1A Li1A C2A Li1A 36.60(11) . 2_676
C1A Li1A C2A Li1A 64.95(16) . 2_676
C1A C2A C3A C4A 1.2(4) . .
B1A C2A C3A C4A -176.8(3) 2_676 .
Li1A C2A C3A C4A -83.6(4) 2_676 .
Li1A C2A C3A C4A 93.3(4) . .
C2A C3A C4A C5A -1.3(5) . .
C3A C4A C5A C6A 0.5(5) . .
C4A C5A C6A C1A 0.2(5) . .
C2A C1A C6A C5A -0.3(4) . .
B1A C1A C6A C5A 177.7(3) . .
Li1A C1A C6A C5A 85.9(4) 2_676 .
Li1A C1A C6A C5A -89.9(4) . .
O21A Li1A O11A C12A 90.4(3) . .
C1A Li1A O11A C12A -68.5(3) 2_676 .
C2A Li1A O11A C12A -104.5(3) 2_676 .
B1A Li1A O11A C12A -41.4(4) 2_676 .
B1A Li1A O11A C12A -133.4(3) . .
C2A Li1A O11A C12A -44.0(8) . .
C1A Li1A O11A C12A -139.1(5) . .
O21A Li1A O11A C15A -101.1(3) . .
C1A Li1A O11A C15A 100.0(3) 2_676 .
C2A Li1A O11A C15A 64.0(3) 2_676 .
B1A Li1A O11A C15A 127.1(3) 2_676 .
B1A Li1A O11A C15A 35.1(4) . .
C2A Li1A O11A C15A 124.5(7) . .
C1A Li1A O11A C15A 29.4(7) . .
C15A O11A C12A C13A 5.9(3) . .
Li1A O11A C12A C13A 176.0(3) . .
O11A C12A C13A C14A -25.5(4) . .
C12A C13A C14A C15A 34.4(4) . .
C12A O11A C15A C14A 15.5(3) . .
Li1A O11A C15A C14A -154.5(3) . .
C13A C14A C15A O11A -31.2(4) . .
O11A Li1A O21A C22A 172.0(3) . .
C1A Li1A O21A C22A -69.0(7) 2_676 .
C2A Li1A O21A C22A 48.4(10) 2_676 .
B1A Li1A O21A C22A -53.6(4) 2_676 .
B1A Li1A O21A C22A 40.4(5) . .
C2A Li1A O21A C22A -22.5(4) . .
C1A Li1A O21A C22A 11.7(4) . .
O11A Li1A O21A C25A -13.1(4) . .
C1A Li1A O21A C25A 105.9(6) 2_676 .
C2A Li1A O21A C25A -136.7(8) 2_676 .
B1A Li1A O21A C25A 121.2(3) 2_676 .
B1A Li1A O21A C25A -144.8(3) . .
C2A Li1A O21A C25A 152.4(3) . .
C1A Li1A O21A C25A -173.4(3) . .
C25A O21A C22A C23A 26.6(4) . .
Li1A O21A C22A C23A -157.7(3) . .
O21A C22A C23A C24A -32.8(4) . .
C22A C23A C24A C25A 26.1(5) . .
C22A O21A C25A C24A -10.5(4) . .
Li1A O21A C25A C24A 174.0(3) . .
C23A C24A C25A O21A -10.3(5) . .
