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#$Date: 2025-08-20 21:34:49 +0300 (Wed, 20 Aug 2025) $
#$Revision: 301835 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/01/4130105.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_4130105
loop_
_publ_author_name
'Kisu, Haruki'
'Sakaino, Hirotoshi'
'Ito, Fumihiro'
'Yamashita, Makoto'
'Nozaki, Kyoko'
_publ_section_title
;
 A Qualitative Analysis of a "Bora-Brook Rearrangement": The
 Ambident Reactivity of Boryl-Substituted Alkoxide Including the
 Carbon-to-Oxygen Migration of a Boryl Group.
;
_journal_issue                   10
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3548
_journal_page_last               3552
_journal_paper_doi               10.1021/jacs.6b00283
_journal_volume                  138
_journal_year                    2016
_chemical_formula_moiety         'C66 H88 B2 Li2 N4 O2, C4 H8 O'
_chemical_formula_sum            'C70 H96 B2 Li2 N4 O3'
_chemical_formula_weight         1077.00
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 115.831(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.296(16)
_cell_length_b                   20.622(14)
_cell_length_c                   17.131(13)
_cell_measurement_reflns_used    6501
_cell_measurement_temperature    93.1500
_cell_measurement_theta_max      31.1653
_cell_measurement_theta_min      2.2298
_cell_volume                     6454(8)
_computing_cell_refinement       'RIGAKU CrystalClear'
_computing_data_collection       'RIGAKU CrystalClear'
_computing_data_reduction        'RIGAKU CrystalClear'
_computing_molecular_graphics    'Yadokari-XG 2009(Wakita Nemoto et al.)'
_computing_publication_material  'Yadokari-XG 2009(Wakita,Nemoto et al.)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    SIR-2004
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku VariMax Saturn'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_source         'rotating-anode X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1746
_diffrn_reflns_av_unetI/netI     0.1977
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            23738
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.498
_diffrn_reflns_theta_min         2.979
_exptl_absorpt_coefficient_mu    0.066
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6634
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.108
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2336
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.217
_refine_diff_density_min         -0.261
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     374
_refine_ls_number_reflns         6674
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.1992
_refine_ls_R_factor_gt           0.0998
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0805P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2033
_refine_ls_wR_factor_ref         0.2420
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3027
_reflns_number_total             6674
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja6b00283_si_002.cif
_cod_data_source_block           9a_2-THF
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        6453(8)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4130105
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.984
_shelx_estimated_absorpt_t_max   0.997
_shelxl_version_number           2014-3
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
B1 B 0.2715(2) 0.1347(2) 0.1792(2) 0.0290(10) Uani 1 1 d . . .
N1 N 0.26701(16) 0.10038(16) 0.24928(16) 0.0302(8) Uani 1 1 d . . .
C1 C 0.2903(2) 0.0321(2) 0.2534(2) 0.0349(10) Uani 1 1 d . . .
H1 H 0.2494 0.0023 0.2444 0.042 Uiso 1 1 calc R U .
H2 H 0.3317 0.0225 0.3103 0.042 Uiso 1 1 calc R U .
C2 C 0.3141(2) 0.02541(19) 0.1789(2) 0.0324(9) Uani 1 1 d . . .
H3 H 0.3664 0.0134 0.2020 0.039 Uiso 1 1 calc R U .
H4 H 0.2844 -0.0079 0.1366 0.039 Uiso 1 1 calc R U .
N2 N 0.30090(15) 0.09053(15) 0.13803(15) 0.0282(7) Uani 1 1 d . . .
C3 C 0.2457(2) 0.2074(2) 0.15079(19) 0.0333(9) Uani 1 1 d . . .
H5 H 0.1921 0.2084 0.1352 0.040 Uiso 1 1 calc R U .
O1 O 0.25241(13) 0.22603(13) 0.07596(13) 0.0372(7) Uani 1 1 d . . .
Li1 Li 0.2361(4) 0.3012(3) 0.0178(4) 0.0405(17) Uani 1 1 d . . .
C4 C 0.2816(2) 0.2569(2) 0.2243(2) 0.0385(10) Uani 1 1 d . . .
C5 C 0.3498(2) 0.2818(2) 0.2417(2) 0.0434(11) Uani 1 1 d . . .
H6 H 0.3748 0.2660 0.2100 0.052 Uiso 1 1 calc R U .
C6 C 0.3833(3) 0.3300(2) 0.3052(2) 0.0600(14) Uani 1 1 d . . .
H7 H 0.4303 0.3463 0.3161 0.072 Uiso 1 1 calc R U .
C7 C 0.3464(3) 0.3535(2) 0.3517(2) 0.0658(16) Uani 1 1 d . . .
H8 H 0.3677 0.3866 0.3939 0.079 Uiso 1 1 calc R U .
C8 C 0.2780(3) 0.3280(2) 0.3360(2) 0.0601(14) Uani 1 1 d . . .
H9 H 0.2526 0.3433 0.3677 0.072 Uiso 1 1 calc R U .
C9 C 0.2472(3) 0.2800(2) 0.2732(2) 0.0480(12) Uani 1 1 d . . .
H10 H 0.2010 0.2624 0.2636 0.058 Uiso 1 1 calc R U .
C10 C 0.2300(2) 0.1213(2) 0.30083(19) 0.0332(10) Uani 1 1 d . . .
C11 C 0.2721(2) 0.13911(19) 0.38855(19) 0.0317(9) Uani 1 1 d . . .
C12 C 0.2350(2) 0.1638(2) 0.4346(2) 0.0393(10) Uani 1 1 d . . .
H11 H 0.2622 0.1761 0.4935 0.047 Uiso 1 1 calc R U .
C13 C 0.1598(2) 0.1706(2) 0.3962(2) 0.0427(11) Uani 1 1 d . . .
H12 H 0.1357 0.1880 0.4283 0.051 Uiso 1 1 calc R U .
C14 C 0.1195(2) 0.1518(2) 0.3107(2) 0.0420(11) Uani 1 1 d . . .
H13 H 0.0677 0.1556 0.2850 0.050 Uiso 1 1 calc R U .
C15 C 0.1536(2) 0.1273(2) 0.2614(2) 0.0362(10) Uani 1 1 d . . .
C16 C 0.3549(2) 0.1298(2) 0.4335(2) 0.0374(10) Uani 1 1 d . . .
H14 H 0.3716 0.1200 0.3878 0.045 Uiso 1 1 calc R U .
C17 C 0.3745(2) 0.0713(2) 0.4952(2) 0.0458(11) Uani 1 1 d . . .
H15 H 0.3626 0.0811 0.5435 0.069 Uiso 1 1 calc R U .
H16 H 0.4270 0.0622 0.5177 0.069 Uiso 1 1 calc R U .
H17 H 0.3465 0.0334 0.4636 0.069 Uiso 1 1 calc R U .
C18 C 0.3954(2) 0.1910(2) 0.4819(2) 0.0484(12) Uani 1 1 d . . .
H18 H 0.3824 0.2276 0.4413 0.073 Uiso 1 1 calc R U .
H19 H 0.4484 0.1836 0.5067 0.073 Uiso 1 1 calc R U .
H20 H 0.3814 0.2010 0.5285 0.073 Uiso 1 1 calc R U .
C19 C 0.1063(2) 0.1035(2) 0.1691(2) 0.0432(11) Uani 1 1 d . . .
H21 H 0.1389 0.0995 0.1392 0.052 Uiso 1 1 calc R U .
C20 C 0.0441(2) 0.1514(3) 0.1153(2) 0.0624(15) Uani 1 1 d . . .
H22 H 0.0071 0.1515 0.1376 0.094 Uiso 1 1 calc R U .
H23 H 0.0215 0.1379 0.0544 0.094 Uiso 1 1 calc R U .
H24 H 0.0644 0.1951 0.1199 0.094 Uiso 1 1 calc R U .
C21 C 0.0748(3) 0.0354(3) 0.1699(3) 0.0652(15) Uani 1 1 d . . .
H25 H 0.1148 0.0059 0.2046 0.098 Uiso 1 1 calc R U .
H26 H 0.0498 0.0190 0.1104 0.098 Uiso 1 1 calc R U .
H27 H 0.0400 0.0381 0.1952 0.098 Uiso 1 1 calc R U .
C22 C 0.3012(2) 0.09327(19) 0.05436(18) 0.0279(9) Uani 1 1 d . . .
C23 C 0.2360(2) 0.07801(19) -0.02067(19) 0.0330(9) Uani 1 1 d . . .
C24 C 0.2375(2) 0.0828(2) -0.1019(2) 0.0374(10) Uani 1 1 d . . .
H28 H 0.1945 0.0726 -0.1528 0.045 Uiso 1 1 calc R U .
C25 C 0.2999(2) 0.1021(2) -0.1098(2) 0.0386(10) Uani 1 1 d . . .
H29 H 0.2991 0.1054 -0.1656 0.046 Uiso 1 1 calc R U .
C26 C 0.3630(2) 0.1166(2) -0.0365(2) 0.0373(10) Uani 1 1 d . . .
H30 H 0.4057 0.1293 -0.0421 0.045 Uiso 1 1 calc R U .
C27 C 0.3649(2) 0.11266(19) 0.04704(19) 0.0302(9) Uani 1 1 d . . .
C28 C 0.1660(2) 0.0576(2) -0.0160(2) 0.0375(10) Uani 1 1 d . . .
H31 H 0.1768 0.0561 0.0468 0.045 Uiso 1 1 calc R U .
C29 C 0.1052(2) 0.1082(3) -0.0593(3) 0.0601(14) Uani 1 1 d . . .
H32 H 0.1218 0.1504 -0.0310 0.090 Uiso 1 1 calc R U .
H33 H 0.0612 0.0947 -0.0537 0.090 Uiso 1 1 calc R U .
H34 H 0.0940 0.1119 -0.1209 0.090 Uiso 1 1 calc R U .
C30 C 0.1429(3) -0.0107(2) -0.0525(3) 0.0580(13) Uani 1 1 d . . .
H35 H 0.1311 -0.0110 -0.1145 0.087 Uiso 1 1 calc R U .
H36 H 0.0997 -0.0239 -0.0448 0.087 Uiso 1 1 calc R U .
H37 H 0.1831 -0.0411 -0.0218 0.087 Uiso 1 1 calc R U .
C31 C 0.4365(2) 0.1285(2) 0.1258(2) 0.0369(10) Uani 1 1 d . . .
H38 H 0.4270 0.1268 0.1783 0.044 Uiso 1 1 calc R U .
C32 C 0.4948(2) 0.0773(2) 0.1372(2) 0.0462(12) Uani 1 1 d . . .
H39 H 0.4774 0.0345 0.1447 0.069 Uiso 1 1 calc R U .
H40 H 0.5402 0.0878 0.1885 0.069 Uiso 1 1 calc R U .
H41 H 0.5042 0.0769 0.0857 0.069 Uiso 1 1 calc R U .
C33 C 0.4628(2) 0.1977(2) 0.1193(2) 0.0525(13) Uani 1 1 d . . .
H42 H 0.4748 0.2002 0.0698 0.079 Uiso 1 1 calc R U .
H43 H 0.5065 0.2080 0.1728 0.079 Uiso 1 1 calc R U .
H44 H 0.4239 0.2289 0.1113 0.079 Uiso 1 1 calc R U .
O2 O 0.0000 0.4239(3) 0.2500 0.109(2) Uani 1 2 d S T P
C34 C 0.0443(3) 0.3854(3) 0.2264(4) 0.0820(17) Uani 1 1 d . . .
H45 H 0.0964 0.3972 0.2610 0.098 Uiso 1 1 calc R U .
H46 H 0.0320 0.3919 0.1643 0.098 Uiso 1 1 calc R U .
C35 C 0.0321(4) 0.3165(3) 0.2424(4) 0.098(2) Uani 1 1 d . . .
H47 H 0.0243 0.2894 0.1914 0.118 Uiso 1 1 calc R U .
H48 H 0.0748 0.2994 0.2935 0.118 Uiso 1 1 calc R U .
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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
N2 B1 N1 107.0(3) . .
N2 B1 C3 127.0(3) . .
N1 B1 C3 126.0(3) . .
B1 N1 C10 127.1(3) . .
B1 N1 C1 112.0(3) . .
C10 N1 C1 119.6(3) . .
N1 C1 C2 104.6(3) . .
N2 C2 C1 104.5(3) . .
B1 N2 C22 130.6(3) . .
B1 N2 C2 111.8(3) . .
C22 N2 C2 115.3(3) . .
O1 C3 C4 111.5(3) . .
O1 C3 B1 112.8(3) . .
C4 C3 B1 113.6(3) . .
C3 O1 Li1 132.7(3) . .
C3 O1 Li1 145.9(3) . 7
Li1 O1 Li1 80.7(3) . 7
O1 Li1 O1 99.3(3) . 7
O1 Li1 Li1 49.9(3) . 7
O1 Li1 Li1 49.3(2) 7 7
O1 Li1 C22 171.1(4) . 7
O1 Li1 C22 87.7(3) 7 7
Li1 Li1 C22 136.7(4) 7 7
O1 Li1 C23 148.0(3) . 7
O1 Li1 C23 101.9(3) 7 7
Li1 Li1 C23 144.3(5) 7 7
C22 Li1 C23 32.95(15) 7 7
O1 Li1 C27 139.2(4) . 7
O1 Li1 C27 102.6(3) 7 7
Li1 Li1 C27 138.6(4) 7 7
C22 Li1 C27 32.46(14) 7 7
C23 Li1 C27 57.4(2) 7 7
O1 Li1 C24 121.3(3) . 7
O1 Li1 C24 132.1(3) 7 7
Li1 Li1 C24 156.7(5) 7 7
C22 Li1 C24 55.52(19) 7 7
C23 Li1 C24 30.77(13) 7 7
C27 Li1 C24 63.7(2) 7 7
O1 Li1 C26 115.8(3) . 7
O1 Li1 C26 132.6(3) 7 7
Li1 Li1 C26 149.2(5) 7 7
C22 Li1 C26 55.37(18) 7 7
C23 Li1 C26 64.1(2) 7 7
C27 Li1 C26 30.63(12) 7 7
C24 Li1 C26 51.90(17) 7 7
C5 C4 C9 117.5(4) . .
C5 C4 C3 119.8(3) . .
C9 C4 C3 122.6(4) . .
C4 C5 C6 122.0(4) . .
C7 C6 C5 119.0(5) . .
C8 C7 C6 119.7(4) . .
C9 C8 C7 119.4(4) . .
C4 C9 C8 122.4(5) . .
C15 C10 C11 121.2(3) . .
C15 C10 N1 119.4(3) . .
C11 C10 N1 119.3(3) . .
C12 C11 C10 117.9(4) . .
C12 C11 C16 120.3(3) . .
C10 C11 C16 121.8(3) . .
C13 C12 C11 121.5(3) . .
C12 C13 C14 119.6(3) . .
C13 C14 C15 121.4(4) . .
C14 C15 C10 118.4(3) . .
C14 C15 C19 119.2(4) . .
C10 C15 C19 122.3(3) . .
C11 C16 C17 110.2(3) . .
C11 C16 C18 112.5(3) . .
C17 C16 C18 110.9(3) . .
C15 C19 C21 111.0(3) . .
C15 C19 C20 113.0(4) . .
C21 C19 C20 110.6(4) . .
C27 C22 C23 120.8(3) . .
C27 C22 N2 120.2(3) . .
C23 C22 N2 119.0(3) . .
C27 C22 Li1 78.3(3) . 7
C23 C22 Li1 77.2(3) . 7
N2 C22 Li1 113.7(3) . 7
C24 C23 C22 117.7(4) . .
C24 C23 C28 119.7(3) . .
C22 C23 C28 122.6(3) . .
C24 C23 Li1 81.4(3) . 7
C22 C23 Li1 69.8(3) . 7
C28 C23 Li1 118.4(3) . 7
C25 C24 C23 122.0(3) . .
C25 C24 Li1 79.8(3) . 7
C23 C24 Li1 67.9(3) . 7
C26 C25 C24 119.8(3) . .
C25 C26 C27 120.8(4) . .
C25 C26 Li1 78.6(3) . 7
C27 C26 Li1 67.5(2) . 7
C22 C27 C26 118.9(3) . .
C22 C27 C31 122.6(3) . .
C26 C27 C31 118.4(3) . .
C22 C27 Li1 69.2(3) . 7
C26 C27 Li1 81.9(3) . 7
C31 C27 Li1 120.5(3) . 7
C23 C28 C30 111.2(3) . .
C23 C28 C29 111.1(4) . .
C30 C28 C29 112.9(3) . .
C27 C31 C32 110.6(3) . .
C27 C31 C33 111.1(3) . .
C32 C31 C33 111.9(3) . .
C34 O2 C34 110.1(6) . 2
O2 C34 C35 108.1(5) . .
C35 C35 C34 105.7(4) 2 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
B1 N2 1.430(5) .
B1 N1 1.431(5) .
B1 C3 1.593(6) .
N1 C10 1.452(4) .
N1 C1 1.477(5) .
C1 C2 1.555(4) .
C2 N2 1.484(5) .
N2 C22 1.438(4) .
C3 O1 1.401(4) .
C3 C4 1.537(5) .
O1 Li1 1.794(7) .
O1 Li1 1.810(6) 7
Li1 O1 1.810(6) 7
Li1 Li1 2.334(14) 7
Li1 C22 2.454(8) 7
Li1 C23 2.550(8) 7
Li1 C27 2.570(8) 7
Li1 C24 2.722(8) 7
Li1 C26 2.755(8) 7
C4 C5 1.382(5) .
C4 C9 1.388(5) .
C5 C6 1.410(6) .
C6 C7 1.398(7) .
C7 C8 1.397(7) .
C8 C9 1.393(6) .
C10 C15 1.402(5) .
C10 C11 1.416(4) .
C11 C12 1.403(5) .
C11 C16 1.525(5) .
C12 C13 1.381(5) .
C13 C14 1.386(5) .
C14 C15 1.397(5) .
C15 C19 1.530(5) .
C16 C17 1.537(5) .
C16 C18 1.538(5) .
C19 C21 1.546(7) .
C19 C20 1.551(6) .
C22 C27 1.408(5) .
C22 C23 1.422(5) .
C22 Li1 2.454(8) 7
C23 C24 1.409(4) .
C23 C28 1.515(5) .
C23 Li1 2.550(8) 7
C24 C25 1.389(5) .
C24 Li1 2.722(8) 7
C25 C26 1.381(5) .
C26 C27 1.418(4) .
C26 Li1 2.755(8) 7
C27 C31 1.527(5) .
C27 Li1 2.570(8) 7
C28 C30 1.531(6) .
C28 C29 1.538(6) .
C31 C32 1.533(6) .
C31 C33 1.545(6) .
O2 C34 1.386(6) .
O2 C34 1.386(6) 2
C34 C35 1.487(8) .
C35 C35 1.437(12) 2
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
N2 B1 N1 C10 -169.3(3) . .
C3 B1 N1 C10 8.6(6) . .
N2 B1 N1 C1 -2.5(4) . .
C3 B1 N1 C1 175.4(3) . .
B1 N1 C1 C2 2.1(4) . .
C10 N1 C1 C2 170.0(3) . .
N1 C1 C2 N2 -0.9(4) . .
N1 B1 N2 C22 163.5(3) . .
C3 B1 N2 C22 -14.4(6) . .
N1 B1 N2 C2 1.8(4) . .
C3 B1 N2 C2 -176.0(3) . .
C1 C2 N2 B1 -0.5(4) . .
C1 C2 N2 C22 -165.2(3) . .
N2 B1 C3 O1 1.6(5) . .
N1 B1 C3 O1 -175.8(3) . .
N2 B1 C3 C4 -126.5(4) . .
N1 B1 C3 C4 56.1(5) . .
C4 C3 O1 Li1 -47.7(5) . .
B1 C3 O1 Li1 -176.8(4) . .
C4 C3 O1 Li1 145.9(5) . 7
B1 C3 O1 Li1 16.7(7) . 7
C3 O1 Li1 O1 -172.4(3) . 7
Li1 O1 Li1 O1 0.000(0) 7 7
C3 O1 Li1 Li1 -172.4(3) . 7
C3 O1 Li1 C23 56.7(9) . 7
Li1 O1 Li1 C23 -130.9(8) 7 7
C3 O1 Li1 C27 -50.6(7) . 7
Li1 O1 Li1 C27 121.7(6) 7 7
C3 O1 Li1 C24 34.3(6) . 7
Li1 O1 Li1 C24 -153.3(6) 7 7
C3 O1 Li1 C26 -25.1(5) . 7
Li1 O1 Li1 C26 147.2(5) 7 7
O1 C3 C4 C5 -44.5(5) . .
B1 C3 C4 C5 84.2(4) . .
O1 C3 C4 C9 133.2(4) . .
B1 C3 C4 C9 -98.1(4) . .
C9 C4 C5 C6 -1.4(6) . .
C3 C4 C5 C6 176.4(4) . .
C4 C5 C6 C7 -0.2(6) . .
C5 C6 C7 C8 1.3(6) . .
C6 C7 C8 C9 -0.6(6) . .
C5 C4 C9 C8 2.1(6) . .
C3 C4 C9 C8 -175.7(3) . .
C7 C8 C9 C4 -1.1(6) . .
B1 N1 C10 C15 66.1(5) . .
C1 N1 C10 C15 -99.8(4) . .
B1 N1 C10 C11 -110.0(4) . .
C1 N1 C10 C11 84.1(4) . .
C15 C10 C11 C12 -0.8(6) . .
N1 C10 C11 C12 175.2(4) . .
C15 C10 C11 C16 177.0(4) . .
N1 C10 C11 C16 -6.9(6) . .
C10 C11 C12 C13 0.2(6) . .
C16 C11 C12 C13 -177.7(4) . .
C11 C12 C13 C14 0.9(6) . .
C12 C13 C14 C15 -1.4(7) . .
C13 C14 C15 C10 0.8(6) . .
C13 C14 C15 C19 176.3(4) . .
C11 C10 C15 C14 0.4(6) . .
N1 C10 C15 C14 -175.7(4) . .
C11 C10 C15 C19 -175.0(4) . .
N1 C10 C15 C19 8.9(6) . .
C12 C11 C16 C17 73.2(5) . .
C10 C11 C16 C17 -104.5(4) . .
C12 C11 C16 C18 -51.0(5) . .
C10 C11 C16 C18 131.2(4) . .
C14 C15 C19 C21 -78.1(5) . .
C10 C15 C19 C21 97.2(5) . .
C14 C15 C19 C20 46.8(5) . .
C10 C15 C19 C20 -137.9(4) . .
B1 N2 C22 C27 101.5(5) . .
C2 N2 C22 C27 -97.4(4) . .
B1 N2 C22 C23 -76.6(5) . .
C2 N2 C22 C23 84.5(4) . .
B1 N2 C22 Li1 11.5(5) . 7
C2 N2 C22 Li1 172.7(3) . 7
C27 C22 C23 C24 0.2(6) . .
N2 C22 C23 C24 178.3(3) . .
Li1 C22 C23 C24 68.1(4) 7 .
C27 C22 C23 C28 -179.4(4) . .
N2 C22 C23 C28 -1.2(6) . .
Li1 C22 C23 C28 -111.5(4) 7 .
C27 C22 C23 Li1 -67.9(4) . 7
N2 C22 C23 Li1 110.3(4) . 7
C22 C23 C24 C25 -0.4(6) . .
C28 C23 C24 C25 179.2(4) . .
Li1 C23 C24 C25 61.3(4) 7 .
C22 C23 C24 Li1 -61.7(4) . 7
C28 C23 C24 Li1 117.8(4) . 7
C23 C24 C25 C26 0.7(6) . .
Li1 C24 C25 C26 56.3(4) 7 .
C24 C25 C26 C27 -0.7(6) . .
C24 C25 C26 Li1 -55.6(4) . 7
C23 C22 C27 C26 -0.2(6) . .
N2 C22 C27 C26 -178.3(3) . .
Li1 C22 C27 C26 -67.5(4) 7 .
C23 C22 C27 C31 -179.0(4) . .
N2 C22 C27 C31 2.9(6) . .
Li1 C22 C27 C31 113.7(4) 7 .
C23 C22 C27 Li1 67.3(4) . 7
N2 C22 C27 Li1 -110.8(4) . 7
C25 C26 C27 C22 0.5(6) . .
Li1 C26 C27 C22 60.8(4) 7 .
C25 C26 C27 C31 179.3(4) . .
Li1 C26 C27 C31 -120.4(4) 7 .
C25 C26 C27 Li1 -60.3(4) . 7
C24 C23 C28 C30 61.8(5) . .
C22 C23 C28 C30 -118.7(4) . .
Li1 C23 C28 C30 158.2(3) 7 .
C24 C23 C28 C29 -64.9(5) . .
C22 C23 C28 C29 114.7(4) . .
Li1 C23 C28 C29 31.6(4) 7 .
C22 C27 C31 C32 111.6(4) . .
C26 C27 C31 C32 -67.2(5) . .
Li1 C27 C31 C32 -164.8(3) 7 .
C22 C27 C31 C33 -123.5(4) . .
C26 C27 C31 C33 57.8(5) . .
Li1 C27 C31 C33 -39.9(4) 7 .
C34 O2 C34 C35 -4.7(3) 2 .
O2 C34 C35 C35 12.4(8) . 2
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168334486
