#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:39:32 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180048 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/42/7034221.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_7034221
loop_
_publ_author_name
'Neumann, W.'
'Hiller, M.'
'Sárosi, M B'
'Lönnecke, P'
'Hey-Hawkins, E'
_publ_section_title
;
 Reduction of hydroxy-functionalised carbaboranyl carboxylic acids and
 ketones by organolithium reagents.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6638
_journal_page_last               6644
_journal_paper_doi               10.1039/c5dt00761e
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C18 H58 B20 Li2 N4 O8'
_chemical_formula_weight         688.76
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2013-10-09T14:04:22-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2014-12-15 deposited with the CCDC.
2015-03-02 downloaded from the CCDC.
;
_cell_angle_alpha                97.923(3)
_cell_angle_beta                 100.939(3)
_cell_angle_gamma                103.876(3)
_cell_formula_units_Z            1
_cell_length_a                   7.2752(3)
_cell_length_b                   11.5518(4)
_cell_length_c                   12.3958(5)
_cell_measurement_reflns_used    8083
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      32.227
_cell_measurement_theta_min      3.021
_cell_volume                     974.44(7)
_computing_cell_refinement
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
        (compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
        (compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
        (compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics
;
 ORTEP3 for Windows
 L. J. Farrugia, J. Appl. Crystallogr. 1997, 30, 565.
;
_computing_publication_material
;
 WINGX
 L.J. Farrugia,
 J. Appl. Cryst., 2012, 45, 849-854.
;
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution
;
 SIR92
 A. Altomare, G. Cascarano, C. Giacovazzo and A. Guagliardi,
 J. Appl. Crystallogr. 1993, 26, 343-350.
;
_diffrn_ambient_temperature      130(2)
_diffrn_detector_area_resol_mean 16.356
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0262869
_diffrn_orient_matrix_UB_12      -0.0635327
_diffrn_orient_matrix_UB_13      -0.0206736
_diffrn_orient_matrix_UB_21      -0.0427711
_diffrn_orient_matrix_UB_22      0.00906
_diffrn_orient_matrix_UB_23      -0.0534406
_diffrn_orient_matrix_UB_31      0.090207
_diffrn_orient_matrix_UB_32      0.0059565
_diffrn_orient_matrix_UB_33      -0.0156128
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.025
_diffrn_reflns_av_unetI/netI     0.038
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19988
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.508
_diffrn_reflns_theta_min         3.036
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.99722
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
        (compiled Feb  1 2013,16:14:44)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.174
_exptl_crystal_description       prism
_exptl_crystal_F_000             364
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.335
_refine_diff_density_min         -0.226
_refine_diff_density_rms         0.038
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     351
_refine_ls_number_reflns         5958
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0355
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0437P)²+0.1444P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.087
_refine_ls_wR_factor_ref         0.0922
_reflns_number_gt                4976
_reflns_number_total             5958
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt00761e2.cif
_cod_data_source_block           x1879fin
_cod_depositor_comments          'Adding full bibliography for 7034221.cif.'
_cod_database_code               7034221
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_calc_flag
O1 O 0.61778(8) 1.11536(5) 0.05837(5) 0.01634(12) Uani 1 d
O2 O 0.69390(8) 0.93417(5) 0.18030(5) 0.01800(13) Uani 1 d
O3 O 0.99456(8) 0.95027(5) 0.27447(5) 0.01985(13) Uani 1 d
O4 O 0.30150(10) 0.90240(7) 0.19030(6) 0.02418(14) Uani 1 d
N1 N 0.65870(10) 0.70014(6) 0.18541(6) 0.01596(14) Uani 1 d
N2 N 0.48270(10) 0.79100(6) 0.36631(6) 0.01755(14) Uani 1 d
C1 C 0.76382(11) 1.18945(7) 0.12891(7) 0.01414(15) Uani 1 d
C2 C 0.91863(11) 1.13061(7) 0.23425(7) 0.01372(14) Uani 1 d
C3 C 0.86639(11) 0.99348(7) 0.22923(7) 0.01480(15) Uani 1 d
C4 C 0.70245(13) 0.67305(8) 0.30069(7) 0.02017(17) Uani 1 d
C5 C 0.54326(14) 0.67843(8) 0.36312(8) 0.02095(17) Uani 1 d
C6 C 0.81046(14) 0.68005(9) 0.12503(8) 0.02354(18) Uani 1 d
C7 C 0.46198(13) 0.63201(8) 0.11699(8) 0.02232(18) Uani 1 d
C8 C 0.63761(13) 0.89591(8) 0.43507(8) 0.02181(17) Uani 1 d
C9 C 0.31028(14) 0.77658(9) 0.41405(8) 0.02533(19) Uani 1 d
B1 B 0.76917(13) 1.32858(8) 0.19746(8) 0.01650(17) Uani 1 d
B2 B 0.76129(13) 1.20790(8) 0.27254(8) 0.01541(16) Uani 1 d
B3 B 0.90999(15) 1.35627(9) 0.33666(8) 0.02019(18) Uani 1 d
B4 B 1.01343(14) 1.41882(8) 0.23070(9) 0.01927(18) Uani 1 d
B5 B 0.92485(13) 1.30998(8) 0.10353(8) 0.01645(17) Uani 1 d
B6 B 0.99874(14) 1.22890(8) 0.35813(8) 0.01792(17) Uani 1 d
B7 B 1.15490(14) 1.35960(9) 0.33056(9) 0.02118(19) Uani 1 d
B8 B 1.16097(13) 1.32776(9) 0.18619(9) 0.01942(18) Uani 1 d
B9 B 1.00612(13) 1.17995(8) 0.12685(8) 0.01645(17) Uani 1 d
B10 B 1.15461(13) 1.21263(9) 0.26631(9) 0.01866(18) Uani 1 d
Li1 Li 0.4655(2) 0.96631(13) 0.09566(12) 0.0184(3) Uani 1 d
H1O4 H 0.209(2) 0.9253(13) 0.2191(12) 0.047(4) Uiso 1 d
H2O4 H 0.361(2) 0.8684(13) 0.2381(13) 0.047(4) Uiso 1 d
H1N1 H 0.6680(18) 0.7821(12) 0.1883(11) 0.035(3) Uiso 1 d
H1X H 0.6359(16) 1.3559(10) 0.1703(10) 0.026(3) Uiso 1 d
H2X H 0.6317(16) 1.1570(10) 0.2918(9) 0.022(3) Uiso 1 d
H3X H 0.8755(17) 1.4108(11) 0.4050(10) 0.029(3) Uiso 1 d
H4X H 1.0446(16) 1.5146(11) 0.2263(10) 0.028(3) Uiso 1 d
H5X H 0.8939(16) 1.3294(10) 0.0210(10) 0.024(3) Uiso 1 d
H6X H 1.0077(16) 1.1932(10) 0.4360(10) 0.025(3) Uiso 1 d
H7X H 1.2810(18) 1.4180(11) 0.3949(11) 0.035(3) Uiso 1 d
H8X H 1.2939(17) 1.3655(11) 0.1547(10) 0.032(3) Uiso 1 d
H9X H 1.0191(15) 1.1128(10) 0.0599(9) 0.020(3) Uiso 1 d
H10X H 1.2677(17) 1.1666(11) 0.2833(10) 0.030(3) Uiso 1 d
H4A H 0.7192(17) 0.5894(11) 0.2917(10) 0.030(3) Uiso 1 d
H4B H 0.8273(17) 0.7302(11) 0.3382(10) 0.026(3) Uiso 1 d
H5A H 0.4299(17) 0.6116(11) 0.3281(10) 0.026(3) Uiso 1 d
H5B H 0.5910(17) 0.6660(11) 0.4386(11) 0.030(3) Uiso 1 d
H6A H 0.7841(18) 0.7094(11) 0.0538(11) 0.034(3) Uiso 1 d
H6B H 0.8004(17) 0.5949(11) 0.1110(10) 0.028(3) Uiso 1 d
H6C H 0.9390(18) 0.7277(11) 0.1717(10) 0.031(3) Uiso 1 d
H7A H 0.3645(17) 0.6534(11) 0.1526(10) 0.029(3) Uiso 1 d
H7B H 0.4517(17) 0.6536(11) 0.0442(10) 0.031(3) Uiso 1 d
H7C H 0.4478(17) 0.5439(11) 0.1097(10) 0.030(3) Uiso 1 d
H8A H 0.5949(17) 0.9693(11) 0.4271(10) 0.029(3) Uiso 1 d
H8B H 0.7550(17) 0.9034(10) 0.4078(10) 0.024(3) Uiso 1 d
H8C H 0.6605(17) 0.8915(11) 0.5146(11) 0.032(3) Uiso 1 d
H9A H 0.2016(18) 0.7046(11) 0.3668(10) 0.031(3) Uiso 1 d
H9B H 0.2655(18) 0.8515(11) 0.4113(11) 0.032(3) Uiso 1 d
H9C H 0.3415(18) 0.7616(11) 0.4910(11) 0.036(3) Uiso 1 d
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.006 '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'
C C 0.0033 0.0016 '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'
H H 0 0 '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
C1 O1 Li1 141.91(7) . 2_675
C1 O1 Li1 121.99(7) . .
Li1 O1 Li1 87.42(7) 2_675 .
C3 O2 Li1 137.33(7) . .
Li1 O4 H1O4 134.6(9) . .
Li1 O4 H2O4 110.9(9) . .
H1O4 O4 H2O4 107.6(13) . .
C7 N1 C6 110.32(7) . .
C7 N1 C4 114.21(7) . .
C6 N1 C4 110.62(7) . .
C7 N1 H1N1 106.9(8) . .
C6 N1 H1N1 103.3(8) . .
C4 N1 H1N1 110.9(8) . .
C5 N2 C9 108.56(7) . .
C5 N2 C8 111.57(7) . .
C9 N2 C8 109.03(7) . .
O1 C1 B1 125.84(7) . .
O1 C1 B5 126.94(7) . .
B1 C1 B5 63.88(5) . .
O1 C1 B2 118.51(6) . .
B1 C1 B2 61.57(5) . .
B5 C1 B2 110.82(6) . .
O1 C1 B9 120.12(7) . .
B1 C1 B9 110.58(6) . .
B5 C1 B9 61.15(5) . .
B2 C1 B9 103.84(6) . .
O1 C1 C2 119.55(6) . .
B1 C1 C2 104.00(6) . .
B5 C1 C2 103.22(5) . .
B2 C1 C2 55.91(4) . .
B9 C1 C2 54.91(4) . .
C3 C2 B6 121.01(7) . .
C3 C2 B9 116.25(6) . .
B6 C2 B9 115.52(6) . .
C3 C2 B10 120.11(6) . .
B6 C2 B10 63.37(6) . .
B9 C2 B10 64.02(5) . .
C3 C2 B2 118.17(6) . .
B6 C2 B2 63.61(5) . .
B9 C2 B2 111.37(6) . .
B10 C2 B2 114.95(6) . .
C3 C2 C1 117.56(6) . .
B6 C2 C1 111.29(6) . .
B9 C2 C1 60.41(5) . .
B10 C2 C1 112.11(6) . .
B2 C2 C1 59.08(5) . .
O3 C3 O2 125.70(7) . .
O3 C3 C2 117.70(7) . .
O2 C3 C2 116.59(7) . .
N1 C4 C5 113.73(7) . .
N1 C4 H4A 106.5(7) . .
C5 C4 H4A 109.1(7) . .
N1 C4 H4B 105.2(7) . .
C5 C4 H4B 113.4(7) . .
H4A C4 H4B 108.5(10) . .
N2 C5 C4 114.49(7) . .
N2 C5 H5A 107.7(7) . .
C4 C5 H5A 109.2(7) . .
N2 C5 H5B 111.2(7) . .
C4 C5 H5B 106.8(7) . .
H5A C5 H5B 107.3(10) . .
N1 C6 H6A 107.1(7) . .
N1 C6 H6B 108.5(7) . .
H6A C6 H6B 110.7(10) . .
N1 C6 H6C 108.4(7) . .
H6A C6 H6C 110.1(10) . .
H6B C6 H6C 111.7(10) . .
N1 C7 H7A 109.6(7) . .
N1 C7 H7B 107.2(7) . .
H7A C7 H7B 111.2(10) . .
N1 C7 H7C 109.4(7) . .
H7A C7 H7C 109.8(10) . .
H7B C7 H7C 109.6(10) . .
N2 C8 H8A 107.9(7) . .
N2 C8 H8B 110.1(7) . .
H8A C8 H8B 107.7(10) . .
N2 C8 H8C 111.8(7) . .
H8A C8 H8C 107.3(10) . .
H8B C8 H8C 111.8(10) . .
N2 C9 H9A 109.8(7) . .
N2 C9 H9B 107.8(7) . .
H9A C9 H9B 108.3(10) . .
N2 C9 H9C 110.3(7) . .
H9A C9 H9C 108.5(10) . .
H9B C9 H9C 112.1(10) . .
C1 B1 B4 107.36(6) . .
C1 B1 B3 109.86(6) . .
B4 B1 B3 60.53(6) . .
C1 B1 B2 61.12(5) . .
B4 B1 B2 107.17(6) . .
B3 B1 B2 59.97(5) . .
C1 B1 B5 58.07(5) . .
B4 B1 B5 59.78(5) . .
B3 B1 B5 108.14(6) . .
B2 B1 B5 106.04(6) . .
C1 B1 H1X 113.7(6) . .
B4 B1 H1X 128.3(6) . .
B3 B1 H1X 126.3(6) . .
B2 B1 H1X 119.4(6) . .
B5 B1 H1X 120.8(6) . .
C2 B2 C1 65.02(5) . .
C2 B2 B3 104.80(6) . .
C1 B2 B3 106.79(6) . .
C2 B2 B1 107.75(6) . .
C1 B2 B1 57.31(5) . .
B3 B2 B1 59.98(5) . .
C2 B2 B6 57.69(5) . .
C1 B2 B6 111.34(6) . .
B3 B2 B6 59.75(5) . .
B1 B2 B6 108.54(6) . .
C2 B2 H2X 117.8(6) . .
C1 B2 H2X 115.6(6) . .
B3 B2 H2X 129.0(6) . .
B1 B2 H2X 124.0(6) . .
B6 B2 H2X 122.5(6) . .
B2 B3 B1 60.04(5) . .
B2 B3 B6 60.54(5) . .
B1 B3 B6 109.22(7) . .
B2 B3 B4 106.48(7) . .
B1 B3 B4 59.58(5) . .
B6 B3 B4 107.31(7) . .
B2 B3 B7 107.44(7) . .
B1 B3 B7 108.10(7) . .
B6 B3 B7 59.77(5) . .
B4 B3 B7 59.50(6) . .
B2 B3 H3X 121.7(6) . .
B1 B3 H3X 121.2(6) . .
B6 B3 H3X 120.9(6) . .
B4 B3 H3X 123.4(6) . .
B7 B3 H3X 122.3(6) . .
B1 B4 B7 109.02(7) . .
B1 B4 B5 60.92(5) . .
B7 B4 B5 108.96(7) . .
B1 B4 B8 108.60(6) . .
B7 B4 B8 60.39(6) . .
B5 B4 B8 59.82(5) . .
B1 B4 B3 59.89(5) . .
B7 B4 B3 60.34(6) . .
B5 B4 B3 108.54(6) . .
B8 B4 B3 108.08(7) . .
B1 B4 H4X 119.7(6) . .
B7 B4 H4X 123.5(6) . .
B5 B4 H4X 118.4(6) . .
B8 B4 H4X 121.4(6) . .
B3 B4 H4X 123.6(6) . .
C1 B5 B8 110.01(6) . .
C1 B5 B4 106.96(7) . .
B8 B5 B4 60.16(5) . .
C1 B5 B9 62.13(5) . .
B8 B5 B9 59.83(5) . .
B4 B5 B9 107.16(7) . .
C1 B5 B1 58.05(5) . .
B8 B5 B1 107.59(7) . .
B4 B5 B1 59.30(5) . .
B9 B5 B1 106.89(6) . .
C1 B5 H5X 116.1(6) . .
B8 B5 H5X 125.2(6) . .
B4 B5 H5X 126.1(6) . .
B9 B5 H5X 120.6(6) . .
B1 B5 H5X 121.0(6) . .
C2 B6 B10 58.40(5) . .
C2 B6 B3 105.55(6) . .
B10 B6 B3 108.38(7) . .
C2 B6 B7 104.92(7) . .
B10 B6 B7 59.89(6) . .
B3 B6 B7 60.51(6) . .
C2 B6 B2 58.70(5) . .
B10 B6 B2 106.99(7) . .
B3 B6 B2 59.71(5) . .
B7 B6 B2 107.37(7) . .
C2 B6 H6X 119.2(6) . .
B10 B6 H6X 123.2(6) . .
B3 B6 H6X 123.7(6) . .
B7 B6 H6X 128.5(6) . .
B2 B6 H6X 117.3(6) . .
B10 B7 B4 107.83(7) . .
B10 B7 B6 60.02(5) . .
B4 B7 B6 107.80(7) . .
B10 B7 B8 59.38(6) . .
B4 B7 B8 59.97(6) . .
B6 B7 B8 107.12(7) . .
B10 B7 B3 107.86(6) . .
B4 B7 B3 60.16(6) . .
B6 B7 B3 59.72(5) . .
B8 B7 B3 107.61(7) . .
B10 B7 H7X 121.1(7) . .
B4 B7 H7X 122.3(7) . .
B6 B7 H7X 121.7(7) . .
B8 B7 H7X 122.2(7) . .
B3 B7 H7X 122.3(7) . .
B10 B8 B9 60.92(5) . .
B10 B8 B5 109.81(6) . .
B9 B8 B5 60.27(5) . .
B10 B8 B4 107.96(7) . .
B9 B8 B4 107.39(6) . .
B5 B8 B4 60.02(5) . .
B10 B8 B7 59.88(6) . .
B9 B8 B7 107.98(6) . .
B5 B8 B7 108.50(7) . .
B4 B8 B7 59.63(6) . .
B10 B8 H8X 120.8(6) . .
B9 B8 H8X 121.1(6) . .
B5 B8 H8X 120.5(6) . .
B4 B8 H8X 122.8(6) . .
B7 B8 H8X 122.5(6) . .
C2 B9 B8 104.45(7) . .
C2 B9 B5 107.39(6) . .
B8 B9 B5 59.91(5) . .
C2 B9 B10 58.00(5) . .
B8 B9 B10 59.28(5) . .
B5 B9 B10 108.19(7) . .
C2 B9 C1 64.68(5) . .
B8 B9 C1 105.74(6) . .
B5 B9 C1 56.72(5) . .
B10 B9 C1 110.76(6) . .
C2 B9 H9X 118.4(6) . .
B8 B9 H9X 129.2(6) . .
B5 B9 H9X 123.6(6) . .
B10 B9 H9X 123.1(6) . .
C1 B9 H9X 116.3(6) . .
C2 B10 B8 104.84(6) . .
C2 B10 B7 104.94(7) . .
B8 B10 B7 60.75(6) . .
C2 B10 B6 58.23(5) . .
B8 B10 B6 108.25(7) . .
B7 B10 B6 60.09(6) . .
C2 B10 B9 57.98(5) . .
B8 B10 B9 59.80(5) . .
B7 B10 B9 107.78(6) . .
B6 B10 B9 106.47(6) . .
C2 B10 H10X 119.2(6) . .
B8 B10 H10X 124.8(6) . .
B7 B10 H10X 127.9(6) . .
B6 B10 H10X 122.3(6) . .
B9 B10 H10X 118.1(6) . .
O4 Li1 O1 114.60(8) . 2_675
O4 Li1 O2 93.94(7) . .
O1 Li1 O2 115.09(8) 2_675 .
O4 Li1 O1 145.34(9) . .
O1 Li1 O1 92.58(7) 2_675 .
O2 Li1 O1 93.27(6) . .
O4 Li1 Li1 154.21(10) . 2_675
O1 Li1 Li1 47.12(5) 2_675 2_675
O2 Li1 Li1 110.14(9) . 2_675
O1 Li1 Li1 45.45(5) . 2_675
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C1 1.2771(9) .
O1 Li1 1.9216(16) 2_675
O1 Li1 1.9760(15) .
O2 C3 1.2634(10) .
O2 Li1 1.9343(16) .
O3 C3 1.2389(10) .
O4 Li1 1.9215(16) .
O4 H1O4 0.893(15) .
O4 H2O4 0.862(16) .
N1 C7 1.4839(11) .
N1 C6 1.4905(11) .
N1 C4 1.4966(11) .
N1 H1N1 0.929(13) .
N2 C5 1.4676(11) .
N2 C9 1.4698(11) .
N2 C8 1.4700(11) .
C1 B1 1.6992(12) .
C1 B5 1.6995(12) .
C1 B2 1.7679(12) .
C1 B9 1.7970(12) .
C1 C2 1.8679(11) .
C2 C3 1.5274(10) .
C2 B6 1.6880(12) .
C2 B9 1.6909(12) .
C2 B10 1.6912(12) .
C2 B2 1.7065(12) .
C4 C5 1.5183(12) .
C4 H4A 0.996(12) .
C4 H4B 0.972(12) .
C5 H5A 0.965(12) .
C5 H5B 0.977(12) .
C6 H6A 0.990(13) .
C6 H6B 0.958(12) .
C6 H6C 0.986(12) .
C7 H7A 0.965(12) .
C7 H7B 0.963(12) .
C7 H7C 0.988(12) .
C8 H8A 0.981(12) .
C8 H8B 0.966(12) .
C8 H8C 0.979(13) .
C9 H9A 1.017(12) .
C9 H9B 0.998(13) .
C9 H9C 0.987(13) .
B1 B4 1.7690(13) .
B1 B3 1.7745(14) .
B1 B2 1.7755(13) .
B1 B5 1.7980(13) .
B1 H1X 1.098(11) .
B2 B3 1.7743(13) .
B2 B6 1.7892(13) .
B2 H2X 1.072(11) .
B3 B6 1.7751(14) .
B3 B4 1.7860(15) .
B3 B7 1.7892(15) .
B3 H3X 1.090(12) .
B4 B7 1.7741(14) .
B4 B5 1.7777(14) .
B4 B8 1.7803(14) .
B4 H4X 1.086(12) .
B5 B8 1.7741(13) .
B5 B9 1.7805(13) .
B5 H5X 1.072(11) .
B6 B10 1.7748(14) .
B6 B7 1.7759(14) .
B6 H6X 1.097(11) .
B7 B10 1.7725(14) .
B7 B8 1.7878(15) .
B7 H7X 1.100(13) .
B8 B10 1.7634(13) .
B8 B9 1.7727(13) .
B8 H8X 1.125(12) .
B9 B10 1.7926(14) .
B9 H9X 1.090(11) .
B10 H10X 1.086(12) .
Li1 O1 1.9216(16) 2_675
Li1 Li1 2.694(3) 2_675
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
O4 H1O4 O3 0.893(15) 1.888(15) 2.7745(9) 171.9(13) 1_455
O4 H2O4 N2 0.862(16) 2.084(16) 2.9411(10) 172.7(13) .
N1 H1N1 O2 0.929(13) 1.740(13) 2.6646(9) 173.8(12) .
