#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/18/2211824.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2211824
loop_
_publ_author_name
'Dornhaus, Franz'
'Bolte, Michael'
_publ_section_title
;
 Bis(12-crown-4)lithium(I)
 bis[(N,N-diisopropylamino)borohydride(1--)]lithium(I)
;
_journal_coeditor_code           HB2217
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m41
_journal_page_last               m42
_journal_paper_doi               10.1107/S1600536806051142
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Li (C8 H16 O4)2] [Li (C6 H17 B N)2]'
_chemical_formula_moiety         'C16 H32 Li1 O8 +, C12 H34 B2 Li1 N2 -'
_chemical_formula_sum            'C28 H66 B2 Li2 N2 O8'
_chemical_formula_weight         594.33
_chemical_name_systematic
;Bis(12-crown-4)lithium(I)
 bis[(N,N-diisopropylamino)borohydride(1-)]lithium(I)
;
_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                116.790(7)
_cell_angle_beta                 105.314(8)
_cell_angle_gamma                94.850(9)
_cell_formula_units_Z            2
_cell_length_a                   10.2918(12)
_cell_length_b                   14.5424(14)
_cell_length_c                   14.8057(13)
_cell_measurement_reflns_used    9247
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.3
_cell_measurement_theta_min      3.6
_cell_volume                     1853.7(4)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2001)'
_computing_data_reduction        X-AREA
_computing_molecular_graphics    'XP in SHELXTL-Plus (Sheldrick, 1991)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Stoe IPDS-II two-circle'
_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  0.0960
_diffrn_reflns_av_sigmaI/netI    0.1814
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            23964
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.35
_diffrn_reflns_theta_min         3.64
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.065
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.489
_refine_diff_density_min         -0.324
_refine_ls_extinction_coef       0.0110(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   0.950
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     382
_refine_ls_number_reflns         7468
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.950
_refine_ls_R_factor_all          0.1968
_refine_ls_R_factor_gt           0.0837
_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)+(0.0581P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1409
_refine_ls_wR_factor_ref         0.1764
_reflns_number_gt                3312
_reflns_number_total             7468
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hb2217.cif
_cod_data_source_block           I
_cod_database_code               2211824
_cod_database_fobs_code          2211824
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
Li Li1 0.7647(8) 0.2792(6) 0.2620(5) 0.0380(17) Uani d . 1
N N1 0.6404(3) 0.3817(3) 0.2600(2) 0.0297(8) Uani d . 1
B B1 0.7083(5) 0.3750(4) 0.1764(3) 0.0298(10) Uani d . 1
H H1A 0.6728 0.3042 0.1129 0.045 Uiso calc R 1
H H1B 0.8090 0.3884 0.2080 0.045 Uiso calc R 1
H H1C 0.6859 0.4282 0.1553 0.045 Uiso calc R 1
N N2 0.8854(3) 0.1723(2) 0.2538(2) 0.0259(7) Uani d . 1
B B2 0.8339(7) 0.1848(6) 0.3478(4) 0.0568(17) Uani d . 1
H H2A 0.8909 0.1563 0.3887 0.085 Uiso calc R 1
H H2B 0.7369 0.1458 0.3184 0.085 Uiso calc R 1
H H2C 0.8417 0.2600 0.3953 0.085 Uiso calc R 1
C C11 0.6959(7) 0.4881(4) 0.3601(3) 0.0610(16) Uani d . 1
H H11 0.7967 0.5028 0.3695 0.073 Uiso calc R 1
C C12 0.6990(9) 0.4915(4) 0.4568(4) 0.104(3) Uani d . 1
H H12A 0.7304 0.4304 0.4588 0.155 Uiso calc R 1
H H12B 0.6058 0.4893 0.4618 0.155 Uiso calc R 1
H H12C 0.7629 0.5571 0.5176 0.155 Uiso calc R 1
C C13 0.6519(6) 0.5800(4) 0.3486(4) 0.0525(13) Uani d . 1
H H13A 0.6569 0.5737 0.2809 0.079 Uiso calc R 1
H H13B 0.7138 0.6468 0.4091 0.079 Uiso calc R 1
H H13C 0.5566 0.5791 0.3485 0.079 Uiso calc R 1
C C14 0.4901(5) 0.3462(4) 0.2238(4) 0.0536(13) Uani d . 1
H H14 0.4630 0.3903 0.2874 0.064 Uiso calc R 1
C C15 0.4501(6) 0.2356(4) 0.2010(6) 0.084(2) Uani d . 1
H H15A 0.5062 0.2283 0.2611 0.125 Uiso calc R 1
H H15B 0.4659 0.1872 0.1350 0.125 Uiso calc R 1
H H15C 0.3518 0.2181 0.1919 0.125 Uiso calc R 1
C C16 0.4034(5) 0.3609(5) 0.1333(4) 0.0671(16) Uani d . 1
H H16A 0.4302 0.4349 0.1509 0.101 Uiso calc R 1
H H16B 0.3051 0.3430 0.1240 0.101 Uiso calc R 1
H H16C 0.4189 0.3144 0.0665 0.101 Uiso calc R 1
C C21 0.8442(4) 0.0657(3) 0.1569(3) 0.0380(10) Uani d . 1
H H21 0.9094 0.0644 0.1170 0.046 Uiso calc R 1
C C22 0.8514(6) -0.0279(4) 0.1804(5) 0.0703(17) Uani d . 1
H H22A 0.9453 -0.0170 0.2273 0.105 Uiso calc R 1
H H22B 0.8286 -0.0944 0.1127 0.105 Uiso calc R 1
H H22C 0.7850 -0.0312 0.2163 0.105 Uiso calc R 1
C C23 0.6979(5) 0.0473(4) 0.0821(3) 0.0449(12) Uani d . 1
H H23A 0.6933 0.1056 0.0661 0.067 Uiso calc R 1
H H23B 0.6307 0.0442 0.1174 0.067 Uiso calc R 1
H H23C 0.6763 -0.0198 0.0150 0.067 Uiso calc R 1
C C24 1.0326(4) 0.2283(3) 0.2924(3) 0.0324(10) Uani d . 1
H H24 1.0452 0.2976 0.3576 0.039 Uiso calc R 1
C C25 1.1394(5) 0.1730(4) 0.3290(4) 0.0434(11) Uani d . 1
H H25A 1.1163 0.1564 0.3809 0.065 Uiso calc R 1
H H25B 1.2323 0.2201 0.3628 0.065 Uiso calc R 1
H H25C 1.1376 0.1072 0.2665 0.065 Uiso calc R 1
C C26 1.0695(5) 0.2553(4) 0.2125(4) 0.0419(11) Uani d . 1
H H26A 1.0022 0.2913 0.1900 0.063 Uiso calc R 1
H H26B 1.0673 0.1900 0.1494 0.063 Uiso calc R 1
H H26C 1.1626 0.3021 0.2467 0.063 Uiso calc R 1
Li Li2 0.7601(7) 0.2453(5) 0.7488(4) 0.0262(14) Uani d . 1
O O31 0.6061(3) 0.26003(19) 0.60775(19) 0.0283(6) Uani d . 1
C C32 0.6668(4) 0.3320(3) 0.5803(3) 0.0279(9) Uani d . 1
H H32A 0.5944 0.3592 0.5474 0.033 Uiso calc R 1
H H32B 0.7139 0.2957 0.5283 0.033 Uiso calc R 1
C C33 0.7695(4) 0.4215(3) 0.6828(3) 0.0301(9) Uani d . 1
H H33A 0.8167 0.4715 0.6666 0.036 Uiso calc R 1
H H33B 0.7200 0.4605 0.7317 0.036 Uiso calc R 1
O O34 0.8714(3) 0.3832(2) 0.73530(19) 0.0286(6) Uani d . 1
C C35 0.9808(4) 0.3613(3) 0.6909(3) 0.0307(10) Uani d . 1
H H35A 1.0424 0.4282 0.7103 0.037 Uiso calc R 1
H H35B 0.9419 0.3180 0.6116 0.037 Uiso calc R 1
C C36 1.0603(4) 0.3016(3) 0.7378(3) 0.0324(10) Uani d . 1
H H36A 1.1355 0.2832 0.7076 0.039 Uiso calc R 1
H H36B 1.1033 0.3475 0.8167 0.039 Uiso calc R 1
O O37 0.9715(3) 0.2064(2) 0.71465(18) 0.0304(7) Uani d . 1
C C38 0.9517(4) 0.1182(3) 0.6117(3) 0.0301(9) Uani d . 1
H H38A 1.0332 0.0866 0.6141 0.036 Uiso calc R 1
H H38B 0.9388 0.1409 0.5569 0.036 Uiso calc R 1
C C39 0.8233(4) 0.0384(3) 0.5847(3) 0.0293(9) Uani d . 1
H H39A 0.8036 -0.0228 0.5122 0.035 Uiso calc R 1
H H39B 0.8410 0.0121 0.6369 0.035 Uiso calc R 1
O O40 0.7050(3) 0.0833(2) 0.58723(18) 0.0266(6) Uani d . 1
C C41 0.6396(4) 0.0903(3) 0.4923(3) 0.0263(9) Uani d . 1
H H41A 0.5914 0.0189 0.4304 0.032 Uiso calc R 1
H H41B 0.7096 0.1231 0.4740 0.032 Uiso calc R 1
C C42 0.5383(4) 0.1573(3) 0.5177(3) 0.0296(10) Uani d . 1
H H42A 0.4906 0.1641 0.4544 0.035 Uiso calc R 1
H H42B 0.4675 0.1224 0.5337 0.035 Uiso calc R 1
O O51 0.6631(3) 0.3805(2) 0.85411(18) 0.0281(6) Uani d . 1
C C52 0.7740(4) 0.4584(3) 0.9503(3) 0.0282(9) Uani d . 1
H H52A 0.7345 0.5071 1.0022 0.034 Uiso calc R 1
H H52B 0.8320 0.5008 0.9321 0.034 Uiso calc R 1
C C53 0.8625(4) 0.4053(3) 1.0009(3) 0.0300(9) Uani d . 1
H H53A 0.9387 0.4590 1.0666 0.036 Uiso calc R 1
H H53B 0.8060 0.3640 1.0210 0.036 Uiso calc R 1
O O54 0.9179(3) 0.33607(19) 0.92266(17) 0.0257(6) Uani d . 1
C C55 0.9812(4) 0.2650(3) 0.9516(3) 0.0246(9) Uani d . 1
H H55A 1.0380 0.3039 1.0290 0.030 Uiso calc R 1
H H55B 1.0437 0.2377 0.9101 0.030 Uiso calc R 1
C C56 0.8742(4) 0.1727(3) 0.9299(3) 0.0298(9) Uani d . 1
H H56A 0.9202 0.1220 0.9458 0.036 Uiso calc R 1
H H56B 0.8159 0.1982 0.9755 0.036 Uiso calc R 1
O O57 0.7906(3) 0.1224(2) 0.81807(18) 0.0315(7) Uani d . 1
C C58 0.6627(4) 0.0541(3) 0.7907(3) 0.0318(10) Uani d . 1
H H58A 0.6766 0.0167 0.8330 0.038 Uiso calc R 1
H H58B 0.6316 0.0001 0.7136 0.038 Uiso calc R 1
C C59 0.5526(4) 0.1135(3) 0.8121(3) 0.0301(10) Uani d . 1
H H59A 0.4640 0.0640 0.7907 0.036 Uiso calc R 1
H H59B 0.5801 0.1658 0.8896 0.036 Uiso calc R 1
O O60 0.5373(3) 0.1667(2) 0.74892(19) 0.0312(7) Uani d . 1
C C61 0.4586(4) 0.2457(3) 0.7762(3) 0.0311(9) Uani d . 1
H H61A 0.3775 0.2193 0.7893 0.037 Uiso calc R 1
H H61B 0.4238 0.2587 0.7150 0.037 Uiso calc R 1
C C62 0.5440(4) 0.3481(3) 0.8747(3) 0.0306(9) Uani d . 1
H H62A 0.4895 0.4029 0.8891 0.037 Uiso calc R 1
H H62B 0.5727 0.3378 0.9381 0.037 Uiso calc R 1
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'
B B 0.0013 0.0007 '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'
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_publ_flag
N1 Li1 N2 176.4(4) y
C14 N1 C11 112.7(4) ?
C14 N1 B1 118.3(3) ?
C11 N1 B1 111.0(3) ?
C14 N1 Li1 120.7(3) ?
C11 N1 Li1 112.1(3) ?
B1 N1 Li1 77.6(3) ?
N1 B1 H1A 109.5 ?
N1 B1 H1B 109.5 ?
H1A B1 H1B 109.5 ?
N1 B1 H1C 109.5 ?
H1A B1 H1C 109.5 ?
H1B B1 H1C 109.5 ?
C24 N2 C21 115.0(3) ?
C24 N2 B2 112.4(3) ?
C21 N2 B2 117.6(4) ?
C24 N2 Li1 108.5(3) ?
C21 N2 Li1 120.2(3) ?
B2 N2 Li1 77.6(3) ?
N2 B2 H2A 109.5 ?
N2 B2 H2B 109.5 ?
H2A B2 H2B 109.5 ?
N2 B2 H2C 109.5 ?
H2A B2 H2C 109.5 ?
H2B B2 H2C 109.5 ?
C12 C11 N1 116.9(4) ?
C12 C11 C13 114.5(4) ?
N1 C11 C13 115.6(4) ?
C12 C11 H11 102.2 ?
N1 C11 H11 102.2 ?
C13 C11 H11 102.2 ?
C11 C12 H12A 109.5 ?
C11 C12 H12B 109.5 ?
H12A C12 H12B 109.5 ?
C11 C12 H12C 109.5 ?
H12A C12 H12C 109.5 ?
H12B C12 H12C 109.5 ?
C11 C13 H13A 109.5 ?
C11 C13 H13B 109.5 ?
H13A C13 H13B 109.5 ?
C11 C13 H13C 109.5 ?
H13A C13 H13C 109.5 ?
H13B C13 H13C 109.5 ?
N1 C14 C15 110.5(4) ?
N1 C14 C16 118.1(4) ?
C15 C14 C16 111.0(5) ?
N1 C14 H14 105.4 ?
C15 C14 H14 105.4 ?
C16 C14 H14 105.4 ?
C14 C15 H15A 109.5 ?
C14 C15 H15B 109.5 ?
H15A C15 H15B 109.5 ?
C14 C15 H15C 109.5 ?
H15A C15 H15C 109.5 ?
H15B C15 H15C 109.5 ?
C14 C16 H16A 109.5 ?
C14 C16 H16B 109.5 ?
H16A C16 H16B 109.5 ?
C14 C16 H16C 109.5 ?
H16A C16 H16C 109.5 ?
H16B C16 H16C 109.5 ?
N2 C21 C23 110.4(3) ?
N2 C21 C22 114.9(4) ?
C23 C21 C22 109.2(4) ?
N2 C21 H21 107.4 ?
C23 C21 H21 107.4 ?
C22 C21 H21 107.4 ?
C21 C22 H22A 109.5 ?
C21 C22 H22B 109.5 ?
H22A C22 H22B 109.5 ?
C21 C22 H22C 109.5 ?
H22A C22 H22C 109.5 ?
H22B C22 H22C 109.5 ?
C21 C23 H23A 109.5 ?
C21 C23 H23B 109.5 ?
H23A C23 H23B 109.5 ?
C21 C23 H23C 109.5 ?
H23A C23 H23C 109.5 ?
H23B C23 H23C 109.5 ?
N2 C24 C26 113.2(3) ?
N2 C24 C25 115.2(3) ?
C26 C24 C25 109.5(4) ?
N2 C24 H24 106.1 ?
C26 C24 H24 106.1 ?
C25 C24 H24 106.1 ?
C24 C25 H25A 109.5 ?
C24 C25 H25B 109.5 ?
H25A C25 H25B 109.5 ?
C24 C25 H25C 109.5 ?
H25A C25 H25C 109.5 ?
H25B C25 H25C 109.5 ?
C24 C26 H26A 109.5 ?
C24 C26 H26B 109.5 ?
H26A C26 H26B 109.5 ?
C24 C26 H26C 109.5 ?
H26A C26 H26C 109.5 ?
H26B C26 H26C 109.5 ?
O54 Li2 O34 82.7(2) ?
O54 Li2 O40 140.7(3) ?
O34 Li2 O40 110.4(2) ?
O54 Li2 O31 145.9(3) ?
O34 Li2 O31 71.78(18) ?
O40 Li2 O31 71.40(18) ?
O54 Li2 O51 72.85(19) ?
O34 Li2 O51 82.7(2) ?
O40 Li2 O51 143.4(3) ?
O31 Li2 O51 81.6(2) ?
O54 Li2 O37 79.6(2) ?
O34 Li2 O37 71.2(2) ?
O40 Li2 O37 70.9(2) ?
O31 Li2 O37 111.7(2) ?
O51 Li2 O37 144.1(3) ?
O54 Li2 O57 71.28(18) ?
O34 Li2 O57 145.6(3) ?
O40 Li2 O57 79.3(2) ?
O31 Li2 O57 140.3(3) ?
O51 Li2 O57 109.6(2) ?
O37 Li2 O57 81.9(2) ?
O54 Li2 O60 109.7(2) ?
O34 Li2 O60 143.4(3) ?
O40 Li2 O60 82.1(2) ?
O31 Li2 O60 80.8(2) ?
O51 Li2 O60 69.4(2) ?
O37 Li2 O60 143.5(3) ?
O57 Li2 O60 69.00(18) ?
C42 O31 C32 113.5(3) ?
C42 O31 Li2 110.1(2) ?
C32 O31 Li2 114.5(3) ?
O31 C32 C33 107.0(3) ?
O31 C32 H32A 110.3 ?
C33 C32 H32A 110.3 ?
O31 C32 H32B 110.3 ?
C33 C32 H32B 110.3 ?
H32A C32 H32B 108.6 ?
O34 C33 C32 111.3(3) ?
O34 C33 H33A 109.4 ?
C32 C33 H33A 109.4 ?
O34 C33 H33B 109.4 ?
C32 C33 H33B 109.4 ?
H33A C33 H33B 108.0 ?
C35 O34 C33 113.5(3) ?
C35 O34 Li2 115.5(3) ?
C33 O34 Li2 109.6(3) ?
O34 C35 C36 106.8(3) ?
O34 C35 H35A 110.4 ?
C36 C35 H35A 110.4 ?
O34 C35 H35B 110.4 ?
C36 C35 H35B 110.4 ?
H35A C35 H35B 108.6 ?
O37 C36 C35 111.3(3) ?
O37 C36 H36A 109.4 ?
C35 C36 H36A 109.4 ?
O37 C36 H36B 109.4 ?
C35 C36 H36B 109.4 ?
H36A C36 H36B 108.0 ?
C38 O37 C36 113.8(3) ?
C38 O37 Li2 114.8(3) ?
C36 O37 Li2 109.3(3) ?
O37 C38 C39 106.8(3) ?
O37 C38 H38A 110.4 ?
C39 C38 H38A 110.4 ?
O37 C38 H38B 110.4 ?
C39 C38 H38B 110.4 ?
H38A C38 H38B 108.6 ?
O40 C39 C38 112.0(3) ?
O40 C39 H39A 109.2 ?
C38 C39 H39A 109.2 ?
O40 C39 H39B 109.2 ?
C38 C39 H39B 109.2 ?
H39A C39 H39B 107.9 ?
C39 O40 C41 114.3(3) ?
C39 O40 Li2 110.2(3) ?
C41 O40 Li2 113.5(2) ?
O40 C41 C42 106.6(3) ?
O40 C41 H41A 110.4 ?
C42 C41 H41A 110.4 ?
O40 C41 H41B 110.4 ?
C42 C41 H41B 110.4 ?
H41A C41 H41B 108.6 ?
O31 C42 C41 111.1(3) ?
O31 C42 H42A 109.4 ?
C41 C42 H42A 109.4 ?
O31 C42 H42B 109.4 ?
C41 C42 H42B 109.4 ?
H42A C42 H42B 108.0 ?
C62 O51 C52 113.4(3) ?
C62 O51 Li2 117.7(3) ?
C52 O51 Li2 108.0(3) ?
O51 C52 C53 110.5(3) ?
O51 C52 H52A 109.5 ?
C53 C52 H52A 109.5 ?
O51 C52 H52B 109.5 ?
C53 C52 H52B 109.5 ?
H52A C52 H52B 108.1 ?
O54 C53 C52 107.3(3) ?
O54 C53 H53A 110.3 ?
C52 C53 H53A 110.3 ?
O54 C53 H53B 110.3 ?
C52 C53 H53B 110.3 ?
H53A C53 H53B 108.5 ?
C55 O54 C53 113.2(3) ?
C55 O54 Li2 110.9(3) ?
C53 O54 Li2 113.7(3) ?
O54 C55 C56 111.6(3) ?
O54 C55 H55A 109.3 ?
C56 C55 H55A 109.3 ?
O54 C55 H55B 109.3 ?
C56 C55 H55B 109.3 ?
H55A C55 H55B 108.0 ?
O57 C56 C55 106.9(3) ?
O57 C56 H56A 110.3 ?
C55 C56 H56A 110.3 ?
O57 C56 H56B 110.3 ?
C55 C56 H56B 110.3 ?
H56A C56 H56B 108.6 ?
C58 O57 C56 114.1(3) ?
C58 O57 Li2 112.0(3) ?
C56 O57 Li2 113.5(3) ?
O57 C58 C59 112.0(3) ?
O57 C58 H58A 109.2 ?
C59 C58 H58A 109.2 ?
O57 C58 H58B 109.2 ?
C59 C58 H58B 109.2 ?
H58A C58 H58B 107.9 ?
O60 C59 C58 106.7(3) ?
O60 C59 H59A 110.4 ?
C58 C59 H59A 110.4 ?
O60 C59 H59B 110.4 ?
C58 C59 H59B 110.4 ?
H59A C59 H59B 108.6 ?
C61 O60 C59 114.7(3) ?
C61 O60 Li2 108.8(3) ?
C59 O60 Li2 113.7(3) ?
O60 C61 C62 111.7(3) ?
O60 C61 H61A 109.3 ?
C62 C61 H61A 109.3 ?
O60 C61 H61B 109.3 ?
C62 C61 H61B 109.3 ?
H61A C61 H61B 107.9 ?
O51 C62 C61 107.3(3) ?
O51 C62 H62A 110.3 ?
C61 C62 H62A 110.3 ?
O51 C62 H62B 110.3 ?
C61 C62 H62B 110.3 ?
H62A C62 H62B 108.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Li1 N1 2.049(8) y
Li1 N2 2.053(8) y
N1 C14 1.457(5) ?
N1 C11 1.501(6) ?
N1 B1 1.545(5) ?
B1 H1A 0.9800 ?
B1 H1B 0.9800 ?
B1 H1C 0.9800 ?
N2 C24 1.484(5) ?
N2 C21 1.485(5) ?
N2 B2 1.557(6) ?
B2 H2A 0.9800 ?
B2 H2B 0.9800 ?
B2 H2C 0.9800 ?
C11 C12 1.403(7) ?
C11 C13 1.512(6) ?
C11 H11 1.0000 ?
C12 H12A 0.9800 ?
C12 H12B 0.9800 ?
C12 H12C 0.9800 ?
C13 H13A 0.9800 ?
C13 H13B 0.9800 ?
C13 H13C 0.9800 ?
C14 C15 1.482(7) ?
C14 C16 1.516(6) ?
C14 H14 1.0000 ?
C15 H15A 0.9800 ?
C15 H15B 0.9800 ?
C15 H15C 0.9800 ?
C16 H16A 0.9800 ?
C16 H16B 0.9800 ?
C16 H16C 0.9800 ?
C21 C23 1.532(6) ?
C21 C22 1.552(6) ?
C21 H21 1.0000 ?
C22 H22A 0.9800 ?
C22 H22B 0.9800 ?
C22 H22C 0.9800 ?
C23 H23A 0.9800 ?
C23 H23B 0.9800 ?
C23 H23C 0.9800 ?
C24 C26 1.527(5) ?
C24 C25 1.541(5) ?
C24 H24 1.0000 ?
C25 H25A 0.9800 ?
C25 H25B 0.9800 ?
C25 H25C 0.9800 ?
C26 H26A 0.9800 ?
C26 H26B 0.9800 ?
C26 H26C 0.9800 ?
Li2 O54 2.317(6) y
Li2 O34 2.338(6) y
Li2 O40 2.360(6) y
Li2 O31 2.374(6) y
Li2 O51 2.383(7) y
Li2 O37 2.417(7) y
Li2 O57 2.433(6) y
Li2 O60 2.475(7) y
O31 C42 1.426(4) ?
O31 C32 1.436(4) ?
C32 C33 1.501(5) ?
C32 H32A 0.9900 ?
C32 H32B 0.9900 ?
C33 O34 1.440(4) ?
C33 H33A 0.9900 ?
C33 H33B 0.9900 ?
O34 C35 1.437(5) ?
C35 C36 1.506(6) ?
C35 H35A 0.9900 ?
C35 H35B 0.9900 ?
C36 O37 1.436(4) ?
C36 H36A 0.9900 ?
C36 H36B 0.9900 ?
O37 C38 1.428(4) ?
C38 C39 1.514(6) ?
C38 H38A 0.9900 ?
C38 H38B 0.9900 ?
C39 O40 1.432(5) ?
C39 H39A 0.9900 ?
C39 H39B 0.9900 ?
O40 C41 1.442(4) ?
C41 C42 1.491(6) ?
C41 H41A 0.9900 ?
C41 H41B 0.9900 ?
C42 H42A 0.9900 ?
C42 H42B 0.9900 ?
O51 C62 1.430(4) ?
O51 C52 1.443(4) ?
C52 C53 1.506(5) ?
C52 H52A 0.9900 ?
C52 H52B 0.9900 ?
C53 O54 1.441(4) ?
C53 H53A 0.9900 ?
C53 H53B 0.9900 ?
O54 C55 1.429(4) ?
C55 C56 1.514(5) ?
C55 H55A 0.9900 ?
C55 H55B 0.9900 ?
C56 O57 1.437(4) ?
C56 H56A 0.9900 ?
C56 H56B 0.9900 ?
O57 C58 1.421(5) ?
C58 C59 1.496(6) ?
C58 H58A 0.9900 ?
C58 H58B 0.9900 ?
C59 O60 1.447(4) ?
C59 H59A 0.9900 ?
C59 H59B 0.9900 ?
O60 C61 1.432(5) ?
C61 C62 1.503(5) ?
C61 H61A 0.9900 ?
C61 H61B 0.9900 ?
C62 H62A 0.9900 ?
C62 H62B 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
C14 N1 C11 C12 74.2(6)
B1 N1 C11 C12 -150.5(5)
Li1 N1 C11 C12 -65.8(7)
C14 N1 C11 C13 -65.1(5)
B1 N1 C11 C13 70.3(5)
Li1 N1 C11 C13 154.9(4)
C11 N1 C14 C15 -131.3(5)
B1 N1 C14 C15 96.9(5)
Li1 N1 C14 C15 4.8(6)
C11 N1 C14 C16 99.4(5)
B1 N1 C14 C16 -32.4(6)
Li1 N1 C14 C16 -124.5(5)
C24 N2 C21 C23 -141.6(3)
B2 N2 C21 C23 82.4(4)
Li1 N2 C21 C23 -9.0(5)
C24 N2 C21 C22 94.4(4)
B2 N2 C21 C22 -41.6(5)
Li1 N2 C21 C22 -133.0(4)
C21 N2 C24 C26 64.6(4)
B2 N2 C24 C26 -157.1(4)
Li1 N2 C24 C26 -73.2(4)
C21 N2 C24 C25 -62.5(4)
B2 N2 C24 C25 75.8(5)
Li1 N2 C24 C25 159.6(3)
O54 Li2 O31 C42 -179.1(5)
O34 Li2 O31 C42 137.3(3)
O40 Li2 O31 C42 17.4(3)
O51 Li2 O31 C42 -137.7(3)
O37 Li2 O31 C42 77.0(3)
O57 Li2 O31 C42 -27.1(6)
O60 Li2 O31 C42 -67.3(3)
O54 Li2 O31 C32 51.7(6)
O34 Li2 O31 C32 8.0(3)
O40 Li2 O31 C32 -111.9(3)
O51 Li2 O31 C32 93.1(3)
O37 Li2 O31 C32 -52.3(4)
O57 Li2 O31 C32 -156.4(4)
O60 Li2 O31 C32 163.4(2)
C42 O31 C32 C33 -162.4(3)
Li2 O31 C32 C33 -34.9(4)
O31 C32 C33 O34 56.7(4)
C32 C33 O34 C35 80.8(4)
C32 C33 O34 Li2 -50.0(4)
O54 Li2 O34 C35 95.2(3)
O40 Li2 O34 C35 -46.6(4)
O31 Li2 O34 C35 -107.8(3)
O51 Li2 O34 C35 168.7(2)
O37 Li2 O34 C35 13.8(3)
O57 Li2 O34 C35 54.5(6)
O60 Li2 O34 C35 -151.4(4)
O54 Li2 O34 C33 -135.1(3)
O40 Li2 O34 C33 83.2(3)
O31 Li2 O34 C33 21.9(3)
O51 Li2 O34 C33 -61.5(3)
O37 Li2 O34 C33 143.5(2)
O57 Li2 O34 C33 -175.7(5)
O60 Li2 O34 C33 -21.7(5)
C33 O34 C35 C36 -168.5(3)
Li2 O34 C35 C36 -40.7(4)
O34 C35 C36 O37 57.5(4)
C35 C36 O37 C38 84.4(4)
C35 C36 O37 Li2 -45.4(4)
O54 Li2 O37 C38 162.1(2)
O34 Li2 O37 C38 -112.2(2)
O40 Li2 O37 C38 8.4(3)
O31 Li2 O37 C38 -51.6(3)
O51 Li2 O37 C38 -157.9(4)
O57 Li2 O37 C38 89.7(3)
O60 Li2 O37 C38 53.0(5)
O54 Li2 O37 C36 -68.7(2)
O34 Li2 O37 C36 17.1(2)
O40 Li2 O37 C36 137.6(2)
O31 Li2 O37 C36 77.7(3)
O51 Li2 O37 C36 -28.6(5)
O57 Li2 O37 C36 -141.0(2)
O60 Li2 O37 C36 -177.8(4)
C36 O37 C38 C39 -161.6(3)
Li2 O37 C38 C39 -34.6(4)
O37 C38 C39 O40 56.3(4)
C38 C39 O40 C41 79.5(4)
C38 C39 O40 Li2 -49.7(3)
O54 Li2 O40 C39 -21.8(5)
O34 Li2 O40 C39 82.1(3)
O31 Li2 O40 C39 143.6(2)
O51 Li2 O40 C39 -171.9(4)
O37 Li2 O40 C39 21.6(2)
O57 Li2 O40 C39 -63.5(3)
O60 Li2 O40 C39 -133.5(2)
O54 Li2 O40 C41 -151.5(4)
O34 Li2 O40 C41 -47.5(4)
O31 Li2 O40 C41 14.0(3)
O51 Li2 O40 C41 58.4(5)
O37 Li2 O40 C41 -108.0(3)
O57 Li2 O40 C41 166.9(2)
O60 Li2 O40 C41 96.9(3)
C39 O40 C41 C42 -169.0(3)
Li2 O40 C41 C42 -41.5(4)
C32 O31 C42 C41 82.9(4)
Li2 O31 C42 C41 -46.8(4)
O40 C41 C42 O31 59.2(4)
O54 Li2 O51 C62 -111.2(3)
O34 Li2 O51 C62 164.2(2)
O40 Li2 O51 C62 49.5(5)
O31 Li2 O51 C62 91.7(3)
O37 Li2 O51 C62 -152.7(4)
O57 Li2 O51 C62 -49.0(4)
O60 Li2 O51 C62 8.3(3)
O54 Li2 O51 C52 18.8(2)
O34 Li2 O51 C52 -65.8(3)
O40 Li2 O51 C52 179.5(4)
O31 Li2 O51 C52 -138.4(2)
O37 Li2 O51 C52 -22.7(5)
O57 Li2 O51 C52 81.0(3)
O60 Li2 O51 C52 138.3(2)
C62 O51 C52 C53 84.9(4)
Li2 O51 C52 C53 -47.4(4)
O51 C52 C53 O54 59.6(4)
C52 C53 O54 C55 -168.3(3)
C52 C53 O54 Li2 -40.5(4)
O34 Li2 O54 C55 -134.0(2)
O40 Li2 O54 C55 -20.4(5)
O31 Li2 O54 C55 -175.4(5)
O51 Li2 O54 C55 141.5(2)
O37 Li2 O54 C55 -61.8(3)
O57 Li2 O54 C55 23.1(3)
O60 Li2 O54 C55 81.6(3)
O34 Li2 O54 C53 97.1(3)
O40 Li2 O54 C53 -149.4(4)
O31 Li2 O54 C53 55.7(6)
O51 Li2 O54 C53 12.5(3)
O37 Li2 O54 C53 169.2(2)
O57 Li2 O54 C53 -105.8(3)
O60 Li2 O54 C53 -47.4(3)
C53 O54 C55 C56 78.1(4)
Li2 O54 C55 C56 -51.2(4)
O54 C55 C56 O57 56.2(4)
C55 C56 O57 C58 -163.1(3)
C55 C56 O57 Li2 -33.1(4)
O54 Li2 O57 C58 137.8(3)
O34 Li2 O57 C58 -179.1(5)
O40 Li2 O57 C58 -68.5(3)
O31 Li2 O57 C58 -26.0(6)
O51 Li2 O57 C58 74.6(3)
O37 Li2 O57 C58 -140.5(2)
O60 Li2 O57 C58 17.1(3)
O54 Li2 O57 C56 6.8(3)
O34 Li2 O57 C56 49.9(6)
O40 Li2 O57 C56 160.5(3)
O31 Li2 O57 C56 -157.0(4)
O51 Li2 O57 C56 -56.4(4)
O37 Li2 O57 C56 88.5(3)
O60 Li2 O57 C56 -113.9(3)
C56 O57 C58 C59 84.0(4)
Li2 O57 C58 C59 -46.7(4)
O57 C58 C59 O60 58.6(4)
C58 C59 O60 C61 -167.1(3)
C58 C59 O60 Li2 -40.9(4)
O54 Li2 O60 C61 83.4(3)
O34 Li2 O60 C61 -21.4(5)
O40 Li2 O60 C61 -135.3(2)
O31 Li2 O60 C61 -63.0(3)
O51 Li2 O60 C61 21.4(2)
O37 Li2 O60 C61 -177.3(4)
O57 Li2 O60 C61 143.3(2)
O54 Li2 O60 C59 -45.8(4)
O34 Li2 O60 C59 -150.6(4)
O40 Li2 O60 C59 95.5(3)
O31 Li2 O60 C59 167.9(2)
O51 Li2 O60 C59 -107.8(3)
O37 Li2 O60 C59 53.5(5)
O57 Li2 O60 C59 14.1(3)
C59 O60 C61 C62 79.8(4)
Li2 O60 C61 C62 -48.8(3)
C52 O51 C62 C61 -162.4(3)
Li2 O51 C62 C61 -35.0(4)
O60 C61 C62 O51 56.1(4)
