#------------------------------------------------------------------------------
#$Date: 2021-10-06 18:32:06 +0300 (Wed, 06 Oct 2021) $
#$Revision: 269704 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/81/7708182.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_7708182
loop_
_publ_author_name
'Drescher, Wiebke'
'Kleeberg, Christian'
_publ_section_title
;
 N-H deprotonation of a diaminodialkoxido diborane(4) - a structural study
 on bifunctional Lewis acids/bases and their dimerisation to
 B(sp²)₂B(sp³)₂N₂
 six membered rings.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13149
_journal_page_last               13157
_journal_paper_doi               10.1039/d1dt02327f
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C88 H146 B8 Li6 N8 O18'
_chemical_formula_sum            'C88 H146 B8 Li6 N8 O18'
_chemical_formula_weight         1732.24
_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   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-06-09 deposited with the CCDC.	2021-08-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.948(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   27.2197(8)
_cell_length_b                   12.9528(5)
_cell_length_c                   33.2002(12)
_cell_measurement_reflns_used    12720
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      73.90
_cell_measurement_theta_min      3.79
_cell_volume                     11360.3(7)
_computing_cell_refinement
;
 CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
;
_computing_data_collection
;
 CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
;
_computing_data_reduction
;
 CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
;
_computing_molecular_graphics
;
 K. Brandenburg, 2016, Diamond 4.2.2, Crystal Impact GbR, Bonn, Germany.
;
_computing_publication_material
;
 WinGX v2014.1 (L. J. Farrugia, J. Appl. Cryst., 2012, 45, 849-854.)
;
_computing_structure_refinement
;
 SHELXL-2014/7 (G. M. Sheldrick, Acta Cryst., 2015, A71, 3--8)
;
_computing_structure_solution
;
 SHELXT (Ver. 2014/4) (G. M. Sheldrick, Acta Cryst., 2015, A71, 3--8)
;
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3543
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction, Xcalibur, Atlas, Nova'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0467
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            52148
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        66.997
_diffrn_reflns_theta_max         66.997
_diffrn_reflns_theta_min         3.346
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Nova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.536
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55027
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
 Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.013
_exptl_crystal_description       'fragment of prism'
_exptl_crystal_F_000             3728
_exptl_crystal_recrystallization_method
;
 From a solution in THF layered with n-pentane at -40 deg C.
;
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.377
_refine_diff_density_min         -0.415
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     654
_refine_ls_number_reflns         10115
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0684
_refine_ls_R_factor_gt           0.0578
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0814P)²+8.1037P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1520
_refine_ls_wR_factor_ref         0.1602
_reflns_number_gt                8512
_reflns_number_total             10115
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt02327f2.cif
_cod_data_source_block           wo4ck
_cod_depositor_comments
'Adding full bibliography for 7708180--7708186.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7708182
_shelx_shelxl_version_number     2014/7
_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.
;
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
_atom_site_disorder_assembly
_atom_site_disorder_group
H2N H 0.5603(9) 0.517(2) 0.5650(8) 0.046(6) Uiso 1 1 d . . . . .
C1 C 0.47120(7) 0.40790(16) 0.59033(6) 0.0367(4) Uani 1 1 d . . . . .
C2 C 0.41901(7) 0.39888(18) 0.58517(7) 0.0424(5) Uani 1 1 d . . . . .
H2 H 0.4055 0.3543 0.6026 0.051 Uiso 1 1 calc R U . . .
C3 C 0.38686(8) 0.4562(2) 0.55412(7) 0.0516(6) Uani 1 1 d . . . . .
H3 H 0.3513 0.4507 0.5507 0.062 Uiso 1 1 calc R U . . .
C4 C 0.40552(9) 0.52104(19) 0.52818(7) 0.0504(5) Uani 1 1 d . . . . .
H4 H 0.3826 0.5583 0.5071 0.060 Uiso 1 1 calc R U . . .
C5 C 0.45741(8) 0.53224(17) 0.53267(6) 0.0439(5) Uani 1 1 d . . . . .
H5 H 0.4703 0.5766 0.5149 0.053 Uiso 1 1 calc R U . . .
C6 C 0.48982(7) 0.47651(16) 0.56399(6) 0.0378(4) Uani 1 1 d . . . . .
C7 C 0.69718(7) 0.41708(16) 0.63069(6) 0.0378(4) Uani 1 1 d . . . . .
C8 C 0.69344(7) 0.30304(16) 0.64398(6) 0.0375(4) Uani 1 1 d . . . . .
C9 C 0.68460(9) 0.42952(19) 0.58348(7) 0.0465(5) Uani 1 1 d . . . . .
H9A H 0.6519 0.3970 0.5713 0.070 Uiso 1 1 calc R U . . .
H9B H 0.7110 0.3964 0.5725 0.070 Uiso 1 1 calc R U . . .
H9C H 0.6829 0.5031 0.5764 0.070 Uiso 1 1 calc R U . . .
C10 C 0.74811(8) 0.46765(18) 0.64938(7) 0.0451(5) Uani 1 1 d . . . . .
H10A H 0.7479 0.5387 0.6391 0.068 Uiso 1 1 calc R U . . .
H10B H 0.7750 0.4285 0.6413 0.068 Uiso 1 1 calc R U . . .
H10C H 0.7542 0.4683 0.6797 0.068 Uiso 1 1 calc R U . . .
C11 C 0.71337(8) 0.22479(18) 0.61729(7) 0.0456(5) Uani 1 1 d . . . . .
H11A H 0.7108 0.1550 0.6280 0.068 Uiso 1 1 calc R U . . .
H11B H 0.7489 0.2401 0.6182 0.068 Uiso 1 1 calc R U . . .
H11C H 0.6933 0.2291 0.5886 0.068 Uiso 1 1 calc R U . . .
C12 C 0.72001(7) 0.28402(17) 0.68962(6) 0.0402(4) Uani 1 1 d . . . . .
H12A H 0.7087 0.3355 0.7070 0.060 Uiso 1 1 calc R U . . .
H12B H 0.7567 0.2897 0.6932 0.060 Uiso 1 1 calc R U . . .
H12C H 0.7116 0.2147 0.6977 0.060 Uiso 1 1 calc R U . . .
C13 C 0.62728(7) 0.43211(15) 0.72862(6) 0.0337(4) Uani 1 1 d . . . . .
C14 C 0.67028(7) 0.49380(17) 0.74132(6) 0.0399(4) Uani 1 1 d . . . . .
H14 H 0.6909 0.5085 0.7226 0.048 Uiso 1 1 calc R U . . .
C15 C 0.68295(8) 0.53388(18) 0.78151(7) 0.0445(5) Uani 1 1 d . . . . .
H15 H 0.7120 0.5767 0.7899 0.053 Uiso 1 1 calc R U . . .
C16 C 0.65356(8) 0.51185(18) 0.80947(7) 0.0444(5) Uani 1 1 d . . . . .
H16 H 0.6628 0.5394 0.8368 0.053 Uiso 1 1 calc R U . . .
C17 C 0.61073(8) 0.44968(17) 0.79765(6) 0.0407(4) Uani 1 1 d . . . . .
H17 H 0.5910 0.4346 0.8169 0.049 Uiso 1 1 calc R U . . .
C18 C 0.59670(7) 0.40930(15) 0.75730(6) 0.0343(4) Uani 1 1 d . . . . .
C19 C 0.48718(7) 0.11427(16) 0.62868(6) 0.0382(4) Uani 1 1 d . . . . .
C20 C 0.45219(8) 0.15336(17) 0.65658(6) 0.0397(4) Uani 1 1 d . . . . .
C21 C 0.46331(8) 0.12965(18) 0.58244(6) 0.0444(5) Uani 1 1 d . . . . .
H21A H 0.4524 0.2016 0.5774 0.067 Uiso 1 1 calc R U . . .
H21B H 0.4340 0.0839 0.5738 0.067 Uiso 1 1 calc R U . . .
H21C H 0.4883 0.1133 0.5665 0.067 Uiso 1 1 calc R U . . .
C22 C 0.50359(9) 0.00230(18) 0.63594(7) 0.0491(5) Uani 1 1 d . . . . .
H22A H 0.5241 -0.0171 0.6166 0.074 Uiso 1 1 calc R U . . .
H22B H 0.4736 -0.0421 0.6314 0.074 Uiso 1 1 calc R U . . .
H22C H 0.5236 -0.0061 0.6645 0.074 Uiso 1 1 calc R U . . .
C23 C 0.39549(8) 0.1405(2) 0.63756(7) 0.0494(5) Uani 1 1 d . . . . .
H23A H 0.3764 0.1695 0.6564 0.074 Uiso 1 1 calc R U . . .
H23B H 0.3875 0.0670 0.6332 0.074 Uiso 1 1 calc R U . . .
H23C H 0.3863 0.1768 0.6109 0.074 Uiso 1 1 calc R U . . .
C24 C 0.46506(9) 0.10342(19) 0.69958(7) 0.0475(5) Uani 1 1 d . . . . .
H24A H 0.5015 0.1093 0.7118 0.071 Uiso 1 1 calc R U . . .
H24B H 0.4554 0.0304 0.6971 0.071 Uiso 1 1 calc R U . . .
H24C H 0.4465 0.1386 0.7175 0.071 Uiso 1 1 calc R U . . .
C29 C 0.73779(8) 0.7181(2) 0.69711(7) 0.0490(5) Uani 1 1 d . . . . .
H29A H 0.7435 0.6493 0.7104 0.059 Uiso 1 1 calc R U . . .
H29B H 0.7270 0.7663 0.7165 0.059 Uiso 1 1 calc R U . . .
C30 C 0.78452(11) 0.7557(3) 0.68691(9) 0.0777(9) Uani 1 1 d . . . . .
H30A H 0.8019 0.8062 0.7079 0.093 Uiso 1 1 calc R U . . .
H30B H 0.8079 0.6975 0.6861 0.093 Uiso 1 1 calc R U . . .
C31 C 0.76889(11) 0.8045(3) 0.64605(9) 0.0812(10) Uani 1 1 d . . . . .
H31A H 0.7929 0.7870 0.6289 0.097 Uiso 1 1 calc R U . . .
H31B H 0.7679 0.8805 0.6489 0.097 Uiso 1 1 calc R U . . .
C32 C 0.71792(9) 0.7643(2) 0.62667(8) 0.0531(6) Uani 1 1 d . . . . .
H32A H 0.6950 0.8217 0.6148 0.064 Uiso 1 1 calc R U . . .
H32B H 0.7196 0.7156 0.6040 0.064 Uiso 1 1 calc R U . . .
C33 C 0.54022(9) 0.6141(2) 0.66988(10) 0.0633(7) Uani 1 1 d . . . . .
H33A H 0.5154 0.6527 0.6485 0.076 Uiso 0.437(18) 1 calc R U P A 1
H33B H 0.5385 0.5402 0.6620 0.076 Uiso 0.437(18) 1 calc R U P A 1
H33C H 0.5415 0.5396 0.6768 0.076 Uiso 0.563(18) 1 calc R U P A 2
H33D H 0.5193 0.6234 0.6413 0.076 Uiso 0.563(18) 1 calc R U P A 2
C34 C 0.5295(4) 0.6268(9) 0.7097(4) 0.073(3) Uani 0.437(18) 1 d . . P A 1
H34A H 0.5463 0.5730 0.7295 0.087 Uiso 0.437(18) 1 calc R U P A 1
H34B H 0.4927 0.6256 0.7077 0.087 Uiso 0.437(18) 1 calc R U P A 1
C35 C 0.5534(5) 0.7397(11) 0.7227(5) 0.073(3) Uani 0.437(18) 1 d . . P A 1
H35A H 0.5322 0.7959 0.7073 0.088 Uiso 0.437(18) 1 calc R U P A 1
H35B H 0.5598 0.7523 0.7529 0.088 Uiso 0.437(18) 1 calc R U P A 1
C34A C 0.5186(3) 0.6738(11) 0.6998(4) 0.083(3) Uani 0.563(18) 1 d . . P A 2
H34C H 0.4953 0.6312 0.7116 0.099 Uiso 0.563(18) 1 calc R U P A 2
H34D H 0.5007 0.7364 0.6869 0.099 Uiso 0.563(18) 1 calc R U P A 2
C35A C 0.5671(3) 0.7009(8) 0.7327(3) 0.0618(19) Uani 0.563(18) 1 d . . P A 2
H35C H 0.5617 0.7616 0.7493 0.074 Uiso 0.563(18) 1 calc R U P A 2
H35D H 0.5786 0.6419 0.7516 0.074 Uiso 0.563(18) 1 calc R U P A 2
C36 C 0.60300(10) 0.7236(2) 0.70824(9) 0.0608(6) Uani 1 1 d . . . . .
H36A H 0.6154 0.7902 0.6999 0.073 Uiso 0.437(18) 1 calc R U P A 1
H36B H 0.6296 0.6935 0.7309 0.073 Uiso 0.437(18) 1 calc R U P A 1
H36C H 0.5997 0.7962 0.6987 0.073 Uiso 0.563(18) 1 calc R U P A 2
H36D H 0.6381 0.7120 0.7247 0.073 Uiso 0.563(18) 1 calc R U P A 2
C37 C 0.57662(10) 0.2087(2) 0.54500(7) 0.0547(6) Uani 1 1 d . . . . .
H37A H 0.5894 0.2754 0.5580 0.066 Uiso 1 1 calc R U . . .
H37B H 0.5393 0.2125 0.5355 0.066 Uiso 1 1 calc R U . . .
C38 C 0.59929(15) 0.1859(3) 0.50967(10) 0.0833(9) Uani 1 1 d . . . . .
H38A H 0.6345 0.2116 0.5149 0.100 Uiso 1 1 calc R U . . .
H38B H 0.5790 0.2161 0.4835 0.100 Uiso 1 1 calc R U . . .
C39 C 0.5975(2) 0.0711(3) 0.50863(11) 0.1153(16) Uani 1 1 d . . . . .
H39A H 0.6236 0.0427 0.4955 0.138 Uiso 1 1 calc R U . . .
H39B H 0.5638 0.0463 0.4932 0.138 Uiso 1 1 calc R U . . .
C40 C 0.60790(17) 0.0406(2) 0.55373(11) 0.0858(10) Uani 1 1 d . . . . .
H40A H 0.5890 -0.0227 0.5571 0.103 Uiso 1 1 calc R U . . .
H40B H 0.6445 0.0278 0.5650 0.103 Uiso 1 1 calc R U . . .
C41 C 0.66474(8) -0.01313(18) 0.68504(7) 0.0456(5) Uani 1 1 d . . . . .
H41A H 0.6947 0.0021 0.6740 0.055 Uiso 1 1 calc R U . . .
H41B H 0.6474 -0.0747 0.6706 0.055 Uiso 1 1 calc R U . . .
C42 C 0.68058(9) -0.0317(2) 0.73153(7) 0.0527(6) Uani 1 1 d . . . . .
H42A H 0.6845 -0.1064 0.7379 0.063 Uiso 1 1 calc R U . . .
H42B H 0.7128 0.0040 0.7441 0.063 Uiso 1 1 calc R U . . .
C43 C 0.63702(9) 0.0136(2) 0.74680(7) 0.0517(5) Uani 1 1 d . . . . .
H43A H 0.6086 -0.0358 0.7434 0.062 Uiso 1 1 calc R U . . .
H43B H 0.6479 0.0345 0.7763 0.062 Uiso 1 1 calc R U . . .
C44 C 0.62298(9) 0.10503(19) 0.71898(7) 0.0491(5) Uani 1 1 d . . . . .
H44A H 0.5871 0.1240 0.7162 0.059 Uiso 1 1 calc R U . . .
H44B H 0.6445 0.1651 0.7300 0.059 Uiso 1 1 calc R U . . .
Li1 Li 0.64035(13) 0.6119(3) 0.64242(11) 0.0432(8) Uani 1 1 d . . . . .
Li2 Li 0.59852(13) 0.1677(3) 0.63363(10) 0.0405(7) Uani 1 1 d . . . . .
Li3 Li 0.47917(12) 0.3294(3) 0.71491(10) 0.0390(7) Uani 1 1 d . . . . .
B1 B 0.55801(8) 0.40915(18) 0.61245(7) 0.0350(4) Uani 1 1 d . . . . .
B2 B 0.61665(8) 0.38979(18) 0.64746(7) 0.0338(4) Uani 1 1 d . . . . .
B3 B 0.55914(8) 0.33607(17) 0.69664(7) 0.0323(4) Uani 1 1 d . . . . .
B4 B 0.51513(8) 0.28377(18) 0.65428(6) 0.0338(4) Uani 1 1 d . . . . .
N1 N 0.51172(6) 0.36448(13) 0.61856(5) 0.0344(3) Uani 1 1 d . . . . .
N2 N 0.54233(6) 0.47545(14) 0.57666(5) 0.0382(4) Uani 1 1 d . . . . .
N3 N 0.60486(5) 0.38712(12) 0.69096(5) 0.0325(3) Uani 1 1 d . . . . .
N4 N 0.55489(6) 0.34986(12) 0.73894(5) 0.0329(3) Uani 1 1 d . . . . .
O1 O 0.65812(5) 0.46734(10) 0.64581(4) 0.0349(3) Uani 1 1 d . . . . .
O2 O 0.64012(5) 0.28930(11) 0.63798(4) 0.0354(3) Uani 1 1 d . . . . .
O3 O 0.53065(5) 0.17898(11) 0.64134(4) 0.0348(3) Uani 1 1 d . . . . .
O4 O 0.46340(5) 0.26131(11) 0.66148(4) 0.0355(3) Uani 1 1 d . . . . .
O5 O 0.60676(19) 0.6872(4) 0.58915(16) 0.0415(9) Uani 0.745(8) 1 d . . P B 3
C25 C 0.57744(14) 0.7767(3) 0.59227(12) 0.0508(10) Uani 0.745(8) 1 d . . P B 3
H25A H 0.5987 0.8395 0.5959 0.061 Uiso 0.745(8) 1 calc R U P B 3
H25B H 0.5614 0.7707 0.6160 0.061 Uiso 0.745(8) 1 calc R U P B 3
C26 C 0.53751(13) 0.7800(3) 0.55129(12) 0.0514(10) Uani 0.745(8) 1 d . . P B 3
H26A H 0.5247 0.8510 0.5446 0.062 Uiso 0.745(8) 1 calc R U P B 3
H26B H 0.5088 0.7336 0.5518 0.062 Uiso 0.745(8) 1 calc R U P B 3
C27 C 0.5674(6) 0.7418(10) 0.5204(5) 0.053(2) Uani 0.745(8) 1 d . . P B 3
H27A H 0.5468 0.6934 0.5001 0.063 Uiso 0.745(8) 1 calc R U P B 3
H27B H 0.5779 0.8004 0.5053 0.063 Uiso 0.745(8) 1 calc R U P B 3
C28 C 0.61276(15) 0.6878(4) 0.54724(16) 0.0467(10) Uani 0.745(8) 1 d . . P B 3
H28A H 0.6149 0.6162 0.5374 0.056 Uiso 0.745(8) 1 calc R U P B 3
H28B H 0.6442 0.7246 0.5460 0.056 Uiso 0.745(8) 1 calc R U P B 3
O5A O 0.6161(7) 0.6697(15) 0.5785(5) 0.057(3) Uani 0.255(8) 1 d . . P B 4
C25A C 0.5705(6) 0.7334(11) 0.5714(5) 0.093(6) Uani 0.255(8) 1 d . . P B 4
H25C H 0.5762 0.7954 0.5893 0.111 Uiso 0.255(8) 1 calc R U P B 4
H25D H 0.5416 0.6939 0.5768 0.111 Uiso 0.255(8) 1 calc R U P B 4
C26A C 0.5611(18) 0.763(3) 0.5263(13) 0.076(13) Uani 0.255(8) 1 d . . P B 4
H26C H 0.5462 0.8327 0.5214 0.091 Uiso 0.255(8) 1 calc R U P B 4
H26D H 0.5382 0.7128 0.5085 0.091 Uiso 0.255(8) 1 calc R U P B 4
C27A C 0.6148(7) 0.7599(11) 0.5177(4) 0.095(6) Uani 0.255(8) 1 d . . P B 4
H27C H 0.6132 0.7498 0.4879 0.114 Uiso 0.255(8) 1 calc R U P B 4
H27D H 0.6343 0.8233 0.5276 0.114 Uiso 0.255(8) 1 calc R U P B 4
C28A C 0.6363(10) 0.6691(12) 0.5425(5) 0.077(5) Uani 0.255(8) 1 d . . P B 4
H28C H 0.6265 0.6049 0.5263 0.092 Uiso 0.255(8) 1 calc R U P B 4
H28D H 0.6737 0.6734 0.5506 0.092 Uiso 0.255(8) 1 calc R U P B 4
O6 O 0.69943(5) 0.71201(12) 0.65844(5) 0.0447(3) Uani 1 1 d . . . . .
O7 O 0.59096(6) 0.65405(13) 0.67338(5) 0.0517(4) Uani 1 1 d . . . . .
O8 O 0.59158(6) 0.12462(13) 0.57425(5) 0.0521(4) Uani 1 1 d . . . . .
O9 O 0.63132(6) 0.07291(12) 0.67925(5) 0.0478(4) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0008 0.0003 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
N1 C1 C2 132.18(19) . . ?
N1 C1 C6 109.06(17) . . ?
C2 C1 C6 118.70(18) . . ?
C1 C2 C3 119.0(2) . . ?
C4 C3 C2 121.6(2) . . ?
C3 C4 C5 120.8(2) . . ?
C4 C5 C6 118.0(2) . . ?
N2 C6 C5 130.67(19) . . ?
N2 C6 C1 107.50(17) . . ?
C5 C6 C1 121.82(19) . . ?
O1 C7 C10 109.90(17) . . ?
O1 C7 C9 107.97(16) . . ?
C10 C7 C9 109.20(17) . . ?
O1 C7 C8 103.13(14) . . ?
C10 C7 C8 114.15(17) . . ?
C9 C7 C8 112.18(18) . . ?
O2 C8 C11 109.10(16) . . ?
O2 C8 C12 109.83(15) . . ?
C11 C8 C12 108.50(17) . . ?
O2 C8 C7 102.31(15) . . ?
C11 C8 C7 114.18(17) . . ?
C12 C8 C7 112.71(17) . . ?
N3 C13 C14 132.10(18) . . ?
N3 C13 C18 108.21(16) . . ?
C14 C13 C18 119.64(18) . . ?
C15 C14 C13 119.85(19) . . ?
C16 C15 C14 120.79(19) . . ?
C15 C16 C17 120.44(19) . . ?
C16 C17 C18 120.08(19) . . ?
N4 C18 C17 129.21(18) . . ?
N4 C18 C13 111.56(16) . . ?
C17 C18 C13 119.20(18) . . ?
N4 C18 Li3 46.74(11) . 2_656 ?
C17 C18 Li3 82.51(14) . 2_656 ?
C13 C18 Li3 158.30(16) . 2_656 ?
O3 C19 C22 108.80(17) . . ?
O3 C19 C21 109.90(16) . . ?
C22 C19 C21 108.73(18) . . ?
O3 C19 C20 102.43(15) . . ?
C22 C19 C20 114.38(17) . . ?
C21 C19 C20 112.36(17) . . ?
O4 C20 C23 108.65(18) . . ?
O4 C20 C24 108.19(16) . . ?
C23 C20 C24 108.71(18) . . ?
O4 C20 C19 103.88(15) . . ?
C23 C20 C19 114.72(17) . . ?
C24 C20 C19 112.38(18) . . ?
O6 C29 C30 106.95(19) . . ?
C31 C30 C29 106.3(2) . . ?
C30 C31 C32 106.5(2) . . ?
O6 C32 C31 107.7(2) . . ?
C34 C33 O7 106.7(5) . . ?
O7 C33 C34A 106.4(4) . . ?
C33 C34 C35 101.1(8) . . ?
C36 C35 C34 96.8(9) . . ?
C33 C34A C35A 100.6(7) . . ?
C36 C35A C34A 103.2(7) . . ?
O7 C36 C35A 105.7(4) . . ?
O7 C36 C35 106.6(5) . . ?
O8 C37 C38 106.1(2) . . ?
C37 C38 C39 101.5(3) . . ?
C38 C39 C40 103.9(3) . . ?
O8 C40 C39 105.8(3) . . ?
O9 C41 C42 106.11(17) . . ?
C43 C42 C41 103.01(18) . . ?
C44 C43 C42 101.8(2) . . ?
O9 C44 C43 105.17(18) . . ?
O1 Li1 O7 115.73(19) . . ?
O1 Li1 O5 124.7(2) . . ?
O7 Li1 O5 95.81(19) . . ?
O1 Li1 O6 115.60(18) . . ?
O7 Li1 O6 106.53(19) . . ?
O5 Li1 O6 94.8(2) . . ?
O1 Li1 O5A 113.6(5) . . ?
O7 Li1 O5A 109.2(5) . . ?
O6 Li1 O5A 94.0(5) . . ?
O2 Li2 O3 119.48(19) . . ?
O2 Li2 O9 107.47(17) . . ?
O3 Li2 O9 102.39(17) . . ?
O2 Li2 O8 102.39(17) . . ?
O3 Li2 O8 106.49(17) . . ?
O9 Li2 O8 119.64(19) . . ?
O4 Li3 N4 136.48(18) . 2_656 ?
O4 Li3 N4 113.45(17) . . ?
N4 Li3 N4 107.19(16) 2_656 . ?
O4 Li3 Li3 149.66(15) . 2_656 ?
N4 Li3 Li3 55.64(14) 2_656 2_656 ?
N4 Li3 Li3 53.65(13) . 2_656 ?
O4 Li3 B3 78.39(13) . . ?
N4 Li3 B3 144.04(17) 2_656 . ?
N4 Li3 B3 36.98(8) . . ?
Li3 Li3 B3 90.01(18) 2_656 . ?
O4 Li3 B4 36.97(8) . . ?
N4 Li3 B4 172.75(19) 2_656 . ?
N4 Li3 B4 77.99(12) . . ?
Li3 Li3 B4 127.7(2) 2_656 . ?
B3 Li3 B4 41.66(9) . . ?
O4 Li3 C18 118.38(15) . 2_656 ?
N4 Li3 C18 30.50(8) 2_656 2_656 ?
N4 Li3 C18 127.44(16) . 2_656 ?
Li3 Li3 C18 83.39(16) 2_656 2_656 ?
B3 Li3 C18 154.11(17) . 2_656 ?
B4 Li3 C18 148.52(15) . 2_656 ?
N1 B1 N2 105.00(16) . . ?
N1 B1 B2 122.38(17) . . ?
N2 B1 B2 132.25(18) . . ?
O2 B2 O1 101.88(14) . . ?
O2 B2 N3 111.45(16) . . ?
O1 B2 N3 111.68(16) . . ?
O2 B2 B1 110.32(16) . . ?
O1 B2 B1 116.54(16) . . ?
N3 B2 B1 105.12(15) . . ?
N4 B3 N3 109.81(16) . . ?
N4 B3 B4 128.93(17) . . ?
N3 B3 B4 120.74(16) . . ?
N4 B3 Li3 57.96(12) . . ?
N3 B3 Li3 154.48(17) . . ?
B4 B3 Li3 72.65(13) . . ?
O4 B4 O3 101.92(15) . . ?
O4 B4 N1 111.14(15) . . ?
O3 B4 N1 110.68(15) . . ?
O4 B4 B3 115.51(15) . . ?
O3 B4 B3 113.04(15) . . ?
N1 B4 B3 104.73(15) . . ?
O4 B4 Li3 50.27(11) . . ?
O3 B4 Li3 128.86(16) . . ?
N1 B4 Li3 119.09(16) . . ?
B3 B4 Li3 65.69(12) . . ?
C1 N1 B1 108.78(16) . . ?
C1 N1 B4 132.56(16) . . ?
B1 N1 B4 118.63(15) . . ?
C6 N2 B1 109.47(17) . . ?
C13 N3 B3 106.18(15) . . ?
C13 N3 B2 133.39(16) . . ?
B3 N3 B2 120.21(15) . . ?
C18 N4 B3 104.23(15) . . ?
C18 N4 Li3 102.75(15) . 2_656 ?
B3 N4 Li3 153.02(17) . 2_656 ?
C18 N4 Li3 152.67(17) . . ?
B3 N4 Li3 85.06(14) . . ?
Li3 N4 Li3 70.72(16) 2_656 . ?
C7 O1 B2 109.35(15) . . ?
C7 O1 Li1 127.97(16) . . ?
B2 O1 Li1 117.70(15) . . ?
C8 O2 B2 109.21(15) . . ?
C8 O2 Li2 132.24(16) . . ?
B2 O2 Li2 116.65(15) . . ?
C19 O3 B4 109.97(14) . . ?
C19 O3 Li2 131.90(16) . . ?
B4 O3 Li2 116.55(16) . . ?
C20 O4 B4 110.55(15) . . ?
C20 O4 Li3 122.92(16) . . ?
B4 O4 Li3 92.76(14) . . ?
C25 O5 C28 105.2(4) . . ?
C25 O5 Li1 118.0(3) . . ?
C28 O5 Li1 135.3(3) . . ?
O5 C25 C26 104.4(4) . . ?
C25 C26 C27 102.0(7) . . ?
C28 C27 C26 104.2(9) . . ?
O5 C28 C27 107.8(6) . . ?
C28A O5A C25A 110.5(15) . . ?
C28A O5A Li1 135.9(12) . . ?
C25A O5A Li1 113.2(10) . . ?
O5A C25A C26A 104(2) . . ?
C25A C26A C27A 104(3) . . ?
C28A C27A C26A 100(2) . . ?
O5A C28A C27A 106.4(16) . . ?
C32 O6 C29 108.58(17) . . ?
C32 O6 Li1 120.07(17) . . ?
C29 O6 Li1 128.46(17) . . ?
C36 O7 C33 108.35(19) . . ?
C36 O7 Li1 122.98(18) . . ?
C33 O7 Li1 128.22(19) . . ?
C40 O8 C37 109.0(2) . . ?
C40 O8 Li2 136.1(2) . . ?
C37 O8 Li2 113.11(17) . . ?
C41 O9 C44 109.68(16) . . ?
C41 O9 Li2 137.95(17) . . ?
C44 O9 Li2 112.07(16) . . ?
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
C1 N1 1.383(2) . ?
C1 C2 1.394(3) . ?
C1 C6 1.423(3) . ?
C2 C3 1.395(3) . ?
C3 C4 1.384(4) . ?
C4 C5 1.392(3) . ?
C5 C6 1.392(3) . ?
C6 N2 1.389(3) . ?
C7 O1 1.437(2) . ?
C7 C10 1.524(3) . ?
C7 C9 1.530(3) . ?
C7 C8 1.552(3) . ?
C8 O2 1.428(2) . ?
C8 C11 1.529(3) . ?
C8 C12 1.534(3) . ?
C13 N3 1.381(2) . ?
C13 C14 1.396(3) . ?
C13 C18 1.438(3) . ?
C14 C15 1.395(3) . ?
C15 C16 1.393(3) . ?
C16 C17 1.393(3) . ?
C17 C18 1.403(3) . ?
C18 N4 1.387(2) . ?
C18 Li3 2.666(4) 2_656 ?
C19 O3 1.428(2) . ?
C19 C22 1.520(3) . ?
C19 C21 1.529(3) . ?
C19 C20 1.564(3) . ?
C20 O4 1.432(3) . ?
C20 C23 1.529(3) . ?
C20 C24 1.529(3) . ?
C29 O6 1.449(3) . ?
C29 C30 1.475(4) . ?
C30 C31 1.464(4) . ?
C31 C32 1.477(4) . ?
C32 O6 1.442(3) . ?
C33 C34 1.429(11) . ?
C33 O7 1.453(3) . ?
C33 C34A 1.488(8) . ?
C34 C35 1.617(18) . ?
C35 C36 1.553(12) . ?
C34A C35A 1.537(14) . ?
C35A C36 1.444(9) . ?
C36 O7 1.440(3) . ?
C37 O8 1.451(3) . ?
C37 C38 1.481(4) . ?
C38 C39 1.488(6) . ?
C39 C40 1.508(5) . ?
C40 O8 1.411(3) . ?
C41 O9 1.422(3) . ?
C41 C42 1.518(3) . ?
C42 C43 1.516(3) . ?
C43 C44 1.494(3) . ?
C44 O9 1.452(3) . ?
Li1 O1 1.930(4) . ?
Li1 O7 1.957(4) . ?
Li1 O5 2.034(7) . ?
Li1 O6 2.034(4) . ?
Li1 O5A 2.198(18) . ?
Li2 O2 1.925(4) . ?
Li2 O3 1.931(4) . ?
Li2 O9 1.986(4) . ?
Li2 O8 2.013(4) . ?
Li3 O4 1.934(3) . ?
Li3 N4 1.991(4) 2_656 ?
Li3 N4 2.040(3) . ?
Li3 Li3 2.333(6) 2_656 ?
Li3 B3 2.398(4) . ?
Li3 B4 2.512(4) . ?
Li3 C18 2.666(4) 2_656 ?
B1 N1 1.445(3) . ?
B1 N2 1.445(3) . ?
B1 B2 1.751(3) . ?
B2 O2 1.516(3) . ?
B2 O1 1.522(2) . ?
B2 N3 1.554(3) . ?
B3 N4 1.448(3) . ?
B3 N3 1.461(3) . ?
B3 B4 1.749(3) . ?
B4 O4 1.512(2) . ?
B4 O3 1.514(3) . ?
B4 N1 1.567(3) . ?
N4 Li3 1.991(4) 2_656 ?
O5 C25 1.425(6) . ?
O5 C28 1.439(5) . ?
C25 C26 1.523(5) . ?
C26 C27 1.535(12) . ?
C27 C28 1.510(16) . ?
O5A C28A 1.430(16) . ?
O5A C25A 1.46(2) . ?
C25A C26A 1.51(4) . ?
C26A C27A 1.56(5) . ?
C27A C28A 1.47(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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 177.7(2) . . . . ?
C6 C1 C2 C3 0.8(3) . . . . ?
C1 C2 C3 C4 0.5(4) . . . . ?
C2 C3 C4 C5 -0.9(4) . . . . ?
C3 C4 C5 C6 -0.1(4) . . . . ?
C4 C5 C6 N2 -177.1(2) . . . . ?
C4 C5 C6 C1 1.4(3) . . . . ?
N1 C1 C6 N2 -0.6(2) . . . . ?
C2 C1 C6 N2 176.99(18) . . . . ?
N1 C1 C6 C5 -179.37(19) . . . . ?
C2 C1 C6 C5 -1.8(3) . . . . ?
O1 C7 C8 O2 37.35(18) . . . . ?
C10 C7 C8 O2 156.54(16) . . . . ?
C9 C7 C8 O2 -78.58(18) . . . . ?
O1 C7 C8 C11 155.07(16) . . . . ?
C10 C7 C8 C11 -85.7(2) . . . . ?
C9 C7 C8 C11 39.1(2) . . . . ?
O1 C7 C8 C12 -80.54(18) . . . . ?
C10 C7 C8 C12 38.6(2) . . . . ?
C9 C7 C8 C12 163.54(16) . . . . ?
N3 C13 C14 C15 176.6(2) . . . . ?
C18 C13 C14 C15 -0.8(3) . . . . ?
C13 C14 C15 C16 1.0(3) . . . . ?
C14 C15 C16 C17 -0.3(3) . . . . ?
C15 C16 C17 C18 -0.4(3) . . . . ?
C16 C17 C18 N4 -177.2(2) . . . . ?
C16 C17 C18 C13 0.6(3) . . . . ?
C16 C17 C18 Li3 -179.2(2) . . . 2_656 ?
N3 C13 C18 N4 0.3(2) . . . . ?
C14 C13 C18 N4 178.17(17) . . . . ?
N3 C13 C18 C17 -177.90(17) . . . . ?
C14 C13 C18 C17 0.0(3) . . . . ?
N3 C13 C18 Li3 1.5(5) . . . 2_656 ?
C14 C13 C18 Li3 179.5(3) . . . 2_656 ?
O3 C19 C20 O4 32.80(19) . . . . ?
C22 C19 C20 O4 150.33(17) . . . . ?
C21 C19 C20 O4 -85.09(19) . . . . ?
O3 C19 C20 C23 151.24(18) . . . . ?
C22 C19 C20 C23 -91.2(2) . . . . ?
C21 C19 C20 C23 33.4(3) . . . . ?
O3 C19 C20 C24 -83.92(19) . . . . ?
C22 C19 C20 C24 33.6(2) . . . . ?
C21 C19 C20 C24 158.20(18) . . . . ?
O6 C29 C30 C31 19.3(4) . . . . ?
C29 C30 C31 C32 -19.4(4) . . . . ?
C30 C31 C32 O6 12.4(4) . . . . ?
O7 C33 C34 C35 40.8(12) . . . . ?
C33 C34 C35 C36 -43.2(14) . . . . ?
O7 C33 C34A C35A -28.8(12) . . . . ?
C33 C34A C35A C36 39.1(14) . . . . ?
C34A C35A C36 O7 -35.2(11) . . . . ?
C34 C35 C36 O7 31.2(12) . . . . ?
O8 C37 C38 C39 33.2(4) . . . . ?
C37 C38 C39 C40 -36.1(4) . . . . ?
C38 C39 C40 O8 26.6(5) . . . . ?
O9 C41 C42 C43 25.2(3) . . . . ?
C41 C42 C43 C44 -36.4(2) . . . . ?
C42 C43 C44 O9 35.0(2) . . . . ?
N1 B1 B2 O2 84.6(2) . . . . ?
N2 B1 B2 O2 -103.5(2) . . . . ?
N1 B1 B2 O1 -159.95(18) . . . . ?
N2 B1 B2 O1 12.0(3) . . . . ?
N1 B1 B2 N3 -35.7(3) . . . . ?
N2 B1 B2 N3 136.2(2) . . . . ?
N4 B3 B4 O4 7.9(3) . . . . ?
N3 B3 B4 O4 -163.02(17) . . . . ?
Li3 B3 B4 O4 -6.93(17) . . . . ?
N4 B3 B4 O3 -109.0(2) . . . . ?
N3 B3 B4 O3 80.1(2) . . . . ?
Li3 B3 B4 O3 -123.77(17) . . . . ?
N4 B3 B4 N1 130.5(2) . . . . ?
N3 B3 B4 N1 -40.4(2) . . . . ?
Li3 B3 B4 N1 115.65(16) . . . . ?
N4 B3 B4 Li3 14.8(2) . . . . ?
N3 B3 B4 Li3 -156.1(2) . . . . ?
C2 C1 N1 B1 -173.9(2) . . . . ?
C6 C1 N1 B1 3.2(2) . . . . ?
C2 C1 N1 B4 3.8(4) . . . . ?
C6 C1 N1 B4 -179.05(19) . . . . ?
N2 B1 N1 C1 -4.4(2) . . . . ?
B2 B1 N1 C1 169.41(18) . . . . ?
N2 B1 N1 B4 177.44(16) . . . . ?
B2 B1 N1 B4 -8.7(3) . . . . ?
O4 B4 N1 C1 -8.7(3) . . . . ?
O3 B4 N1 C1 103.8(2) . . . . ?
B3 B4 N1 C1 -134.0(2) . . . . ?
Li3 B4 N1 C1 -64.0(3) . . . . ?
O4 B4 N1 B1 168.92(16) . . . . ?
O3 B4 N1 B1 -78.6(2) . . . . ?
B3 B4 N1 B1 43.5(2) . . . . ?
Li3 B4 N1 B1 113.61(19) . . . . ?
C5 C6 N2 B1 176.4(2) . . . . ?
C1 C6 N2 B1 -2.3(2) . . . . ?
N1 B1 N2 C6 4.1(2) . . . . ?
B2 B1 N2 C6 -168.8(2) . . . . ?
C14 C13 N3 B3 -177.1(2) . . . . ?
C18 C13 N3 B3 0.4(2) . . . . ?
C14 C13 N3 B2 -2.8(4) . . . . ?
C18 C13 N3 B2 174.78(18) . . . . ?
N4 B3 N3 C13 -0.9(2) . . . . ?
B4 B3 N3 C13 171.53(17) . . . . ?
Li3 B3 N3 C13 55.4(4) . . . . ?
N4 B3 N3 B2 -176.20(16) . . . . ?
B4 B3 N3 B2 -3.7(3) . . . . ?
Li3 B3 N3 B2 -119.8(4) . . . . ?
O2 B2 N3 C13 105.7(2) . . . . ?
O1 B2 N3 C13 -7.6(3) . . . . ?
B1 B2 N3 C13 -134.8(2) . . . . ?
O2 B2 N3 B3 -80.6(2) . . . . ?
O1 B2 N3 B3 166.17(16) . . . . ?
B1 B2 N3 B3 38.9(2) . . . . ?
C17 C18 N4 B3 177.1(2) . . . . ?
C13 C18 N4 B3 -0.8(2) . . . . ?
Li3 C18 N4 B3 179.8(2) 2_656 . . . ?
C17 C18 N4 Li3 -2.7(3) . . . 2_656 ?
C13 C18 N4 Li3 179.34(16) . . . 2_656 ?
C17 C18 N4 Li3 69.8(4) . . . . ?
C13 C18 N4 Li3 -108.1(3) . . . . ?
Li3 C18 N4 Li3 72.6(3) 2_656 . . . ?
N3 B3 N4 C18 1.1(2) . . . . ?
B4 B3 N4 C18 -170.61(19) . . . . ?
Li3 B3 N4 C18 -153.89(18) . . . . ?
N3 B3 N4 Li3 -179.3(3) . . . 2_656 ?
B4 B3 N4 Li3 9.1(5) . . . 2_656 ?
Li3 B3 N4 Li3 25.8(3) . . . 2_656 ?
N3 B3 N4 Li3 154.97(18) . . . . ?
B4 B3 N4 Li3 -16.7(2) . . . . ?
C10 C7 O1 B2 -149.75(16) . . . . ?
C9 C7 O1 B2 91.23(18) . . . . ?
C8 C7 O1 B2 -27.66(18) . . . . ?
C10 C7 O1 Li1 56.2(2) . . . . ?
C9 C7 O1 Li1 -62.8(2) . . . . ?
C8 C7 O1 Li1 178.31(17) . . . . ?
O2 B2 O1 C7 8.01(18) . . . . ?
N3 B2 O1 C7 127.07(16) . . . . ?
B1 B2 O1 C7 -112.11(18) . . . . ?
O2 B2 O1 Li1 165.05(16) . . . . ?
N3 B2 O1 Li1 -75.9(2) . . . . ?
B1 B2 O1 Li1 44.9(2) . . . . ?
C11 C8 O2 B2 -154.87(16) . . . . ?
C12 C8 O2 B2 86.33(19) . . . . ?
C7 C8 O2 B2 -33.59(18) . . . . ?
C11 C8 O2 Li2 41.8(3) . . . . ?
C12 C8 O2 Li2 -77.0(2) . . . . ?
C7 C8 O2 Li2 163.08(18) . . . . ?
O1 B2 O2 C8 17.16(18) . . . . ?
N3 B2 O2 C8 -102.06(17) . . . . ?
B1 B2 O2 C8 141.55(15) . . . . ?
O1 B2 O2 Li2 -176.58(15) . . . . ?
N3 B2 O2 Li2 64.2(2) . . . . ?
B1 B2 O2 Li2 -52.2(2) . . . . ?
C22 C19 O3 B4 -152.89(16) . . . . ?
C21 C19 O3 B4 88.17(19) . . . . ?
C20 C19 O3 B4 -31.45(19) . . . . ?
C22 C19 O3 Li2 42.3(3) . . . . ?
C21 C19 O3 Li2 -76.6(2) . . . . ?
C20 C19 O3 Li2 163.77(18) . . . . ?
O4 B4 O3 C19 18.15(18) . . . . ?
N1 B4 O3 C19 -100.12(17) . . . . ?
B3 B4 O3 C19 142.76(16) . . . . ?
Li3 B4 O3 C19 66.2(2) . . . . ?
O4 B4 O3 Li2 -174.47(15) . . . . ?
N1 B4 O3 Li2 67.3(2) . . . . ?
B3 B4 O3 Li2 -49.9(2) . . . . ?
Li3 B4 O3 Li2 -126.45(19) . . . . ?
C23 C20 O4 B4 -145.24(16) . . . . ?
C24 C20 O4 B4 96.90(18) . . . . ?
C19 C20 O4 B4 -22.70(19) . . . . ?
C23 C20 O4 Li3 107.1(2) . . . . ?
C24 C20 O4 Li3 -10.8(2) . . . . ?
C19 C20 O4 Li3 -130.39(17) . . . . ?
O3 B4 O4 C20 4.37(18) . . . . ?
N1 B4 O4 C20 122.31(17) . . . . ?
B3 B4 O4 C20 -118.59(18) . . . . ?
Li3 B4 O4 C20 -126.81(18) . . . . ?
O3 B4 O4 Li3 131.17(16) . . . . ?
N1 B4 O4 Li3 -110.89(18) . . . . ?
B3 B4 O4 Li3 8.2(2) . . . . ?
C28 O5 C25 C26 40.9(5) . . . . ?
Li1 O5 C25 C26 -150.9(3) . . . . ?
O5 C25 C26 C27 -36.8(7) . . . . ?
C25 C26 C27 C28 18.9(9) . . . . ?
C25 O5 C28 C27 -28.6(8) . . . . ?
Li1 O5 C28 C27 166.4(7) . . . . ?
C26 C27 C28 O5 4.8(10) . . . . ?
C28A O5A C25A C26A 6(3) . . . . ?
Li1 O5A C25A C26A -180(2) . . . . ?
O5A C25A C26A C27A -27(3) . . . . ?
C25A C26A C27A C28A 38(3) . . . . ?
C25A O5A C28A C27A 20(2) . . . . ?
Li1 O5A C28A C27A -153.2(15) . . . . ?
C26A C27A C28A O5A -35(2) . . . . ?
C31 C32 O6 C29 -0.4(3) . . . . ?
C31 C32 O6 Li1 -162.7(2) . . . . ?
C30 C29 O6 C32 -11.7(3) . . . . ?
C30 C29 O6 Li1 148.7(2) . . . . ?
C35A C36 O7 C33 17.3(5) . . . . ?
C35 C36 O7 C33 -9.1(8) . . . . ?
C35A C36 O7 Li1 -155.6(5) . . . . ?
C35 C36 O7 Li1 178.0(7) . . . . ?
C34 C33 O7 C36 -21.3(6) . . . . ?
C34A C33 O7 C36 8.5(7) . . . . ?
C34 C33 O7 Li1 151.2(5) . . . . ?
C34A C33 O7 Li1 -179.1(7) . . . . ?
C39 C40 O8 C37 -5.8(4) . . . . ?
C39 C40 O8 Li2 -168.8(3) . . . . ?
C38 C37 O8 C40 -17.5(3) . . . . ?
C38 C37 O8 Li2 149.8(2) . . . . ?
C42 C41 O9 C44 -3.4(2) . . . . ?
C42 C41 O9 Li2 169.4(2) . . . . ?
C43 C44 O9 C41 -20.2(2) . . . . ?
C43 C44 O9 Li2 164.98(18) . . . . ?
