#------------------------------------------------------------------------------
#$Date: 2021-10-06 18:32:06 +0300 (Wed, 06 Oct 2021) $
#$Revision: 269704 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/81/7708180.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_7708180
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         'C38 H66 B4 Li2 N6 O6'
_chemical_formula_sum            'C38 H66 B4 Li2 N6 O6'
_chemical_formula_weight         760.08
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 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                 106.128(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.5438(4)
_cell_length_b                   19.8952(6)
_cell_length_c                   17.7349(6)
_cell_measurement_reflns_used    16107
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      75.90
_cell_measurement_theta_min      3.39
_cell_volume                     4251.8(2)
_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 1.000
_diffrn_measured_fraction_theta_max 0.993
_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  0.0735
_diffrn_reflns_av_unetI/netI     0.0387
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            68449
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.098
_diffrn_reflns_theta_min         3.415
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Nova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.611
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7337
_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            colourless
_exptl_crystal_density_diffrn    1.187
_exptl_crystal_description       prism
_exptl_crystal_F_000             1640
_exptl_crystal_recrystallization_method
;
 From a solution in TMEDA/THF layered with n-pentane at -40deg C.
;
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.343
_refine_diff_density_min         -0.291
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     525
_refine_ls_number_reflns         8841
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0655
_refine_ls_R_factor_gt           0.0490
_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)+(0.0657P)²+1.1748P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1255
_refine_ls_wR_factor_ref         0.1366
_reflns_number_gt                6865
_reflns_number_total             8841
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt02327f2.cif
_cod_data_source_block           wo6ck
_cod_depositor_comments
'Adding full bibliography for 7708180--7708186.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7708180
_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+1/2, y+1/2, -z+1/2'
'-x, -y, -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
C1 C 0.54390(14) 0.54605(8) 0.77395(9) 0.0271(3) Uani 1 1 d . . . . .
C2 C 0.65940(14) 0.54255(9) 0.79330(9) 0.0309(3) Uani 1 1 d . . . . .
H2 H 0.7029 0.5824 0.8003 0.037 Uiso 1 1 calc R U . . .
C3 C 0.71008(15) 0.47919(10) 0.80219(10) 0.0337(4) Uani 1 1 d . . . . .
H3 H 0.7886 0.4763 0.8142 0.040 Uiso 1 1 calc R U . . .
C4 C 0.64776(16) 0.42035(10) 0.79386(11) 0.0366(4) Uani 1 1 d . . . . .
H4 H 0.6843 0.3780 0.8000 0.044 Uiso 1 1 calc R U . . .
C5 C 0.53247(16) 0.42274(9) 0.77660(10) 0.0346(4) Uani 1 1 d . . . . .
H5 H 0.4898 0.3827 0.7717 0.042 Uiso 1 1 calc R U . . .
C6 C 0.48170(14) 0.48576(9) 0.76673(9) 0.0294(3) Uani 1 1 d . . . . .
C7 C 0.09246(14) 0.63707(10) 0.60491(10) 0.0329(4) Uani 1 1 d . . . . .
C8 C 0.06263(14) 0.58455(9) 0.66135(10) 0.0329(4) Uani 1 1 d . . . . .
C9 C 0.06879(16) 0.61316(11) 0.51995(11) 0.0431(5) Uani 1 1 d . . . . .
H9A H 0.0912 0.6481 0.4885 0.065 Uiso 1 1 calc R U . . .
H9B H -0.0107 0.6041 0.4988 0.065 Uiso 1 1 calc R U . . .
H9C H 0.1108 0.5719 0.5182 0.065 Uiso 1 1 calc R U . . .
C10 C 0.03540(15) 0.70482(10) 0.60537(11) 0.0368(4) Uani 1 1 d . . . . .
H10A H 0.0493 0.7207 0.6596 0.055 Uiso 1 1 calc R U . . .
H10B H -0.0447 0.6998 0.5818 0.055 Uiso 1 1 calc R U . . .
H10C H 0.0649 0.7375 0.5750 0.055 Uiso 1 1 calc R U . . .
C11 C 0.08574(16) 0.51231(10) 0.64117(12) 0.0406(4) Uani 1 1 d . . . . .
H11A H 0.1610 0.5093 0.6353 0.061 Uiso 1 1 calc R U . . .
H11B H 0.0319 0.4991 0.5919 0.061 Uiso 1 1 calc R U . . .
H11C H 0.0791 0.4822 0.6834 0.061 Uiso 1 1 calc R U . . .
C12 C -0.05659(14) 0.59011(10) 0.66629(12) 0.0403(4) Uani 1 1 d . . . . .
H12A H -0.0708 0.5545 0.7005 0.060 Uiso 1 1 calc R U . . .
H12B H -0.1079 0.5852 0.6137 0.060 Uiso 1 1 calc R U . . .
H12C H -0.0676 0.6341 0.6879 0.060 Uiso 1 1 calc R U . . .
C13 C 0.21873(13) 0.73687(8) 0.80943(9) 0.0265(3) Uani 1 1 d . . . . .
C14 C 0.11051(14) 0.73542(9) 0.81679(10) 0.0302(3) Uani 1 1 d . . . . .
H14 H 0.0607 0.7007 0.7924 0.036 Uiso 1 1 calc R U . . .
C15 C 0.07639(14) 0.78536(9) 0.86021(11) 0.0339(4) Uani 1 1 d . . . . .
H15 H 0.0035 0.7837 0.8663 0.041 Uiso 1 1 calc R U . . .
C16 C 0.14686(16) 0.83759(10) 0.89485(12) 0.0384(4) Uani 1 1 d . . . . .
H16 H 0.1214 0.8713 0.9236 0.046 Uiso 1 1 calc R U . . .
C17 C 0.25457(15) 0.84060(9) 0.88757(11) 0.0350(4) Uani 1 1 d . . . . .
H17 H 0.3028 0.8764 0.9107 0.042 Uiso 1 1 calc R U . . .
C18 C 0.28993(13) 0.79032(8) 0.84593(10) 0.0279(3) Uani 1 1 d . . . . .
C19 C 0.57349(14) 0.71558(9) 0.65347(10) 0.0309(4) Uani 1 1 d . . . . .
C20 C 0.64244(14) 0.73970(9) 0.73591(11) 0.0319(4) Uani 1 1 d . . . . .
C21 C 0.55434(17) 0.76925(11) 0.58945(12) 0.0415(4) Uani 1 1 d . . . . .
H21A H 0.5107 0.7501 0.5395 0.062 Uiso 1 1 calc R U . . .
H21B H 0.6260 0.7849 0.5842 0.062 Uiso 1 1 calc R U . . .
H21C H 0.5140 0.8072 0.6036 0.062 Uiso 1 1 calc R U . . .
C22 C 0.62319(15) 0.65351(9) 0.62494(10) 0.0347(4) Uani 1 1 d . . . . .
H22A H 0.6395 0.6192 0.6663 0.052 Uiso 1 1 calc R U . . .
H22B H 0.6919 0.6661 0.6124 0.052 Uiso 1 1 calc R U . . .
H22C H 0.5700 0.6355 0.5779 0.052 Uiso 1 1 calc R U . . .
C23 C 0.76805(14) 0.73342(10) 0.75010(12) 0.0382(4) Uani 1 1 d . . . . .
H23A H 0.8060 0.7535 0.8009 0.057 Uiso 1 1 calc R U . . .
H23B H 0.7903 0.7570 0.7083 0.057 Uiso 1 1 calc R U . . .
H23C H 0.7883 0.6858 0.7501 0.057 Uiso 1 1 calc R U . . .
C24 C 0.61283(15) 0.81220(10) 0.75289(12) 0.0386(4) Uani 1 1 d . . . . .
H24A H 0.5320 0.8171 0.7391 0.058 Uiso 1 1 calc R U . . .
H24B H 0.6432 0.8436 0.7216 0.058 Uiso 1 1 calc R U . . .
H24C H 0.6445 0.8221 0.8088 0.058 Uiso 1 1 calc R U . . .
C25 C 0.3456(2) 0.61089(11) 0.43604(11) 0.0471(5) Uani 1 1 d . . . . .
H25A H 0.4214 0.6121 0.4294 0.057 Uiso 1 1 calc R U . . .
H25B H 0.3033 0.6499 0.4084 0.057 Uiso 1 1 calc R U . . .
C26 C 0.2879(3) 0.54562(12) 0.40439(12) 0.0593(7) Uani 1 1 d . . . . .
H26A H 0.3209 0.5256 0.3649 0.071 Uiso 1 1 calc R U . . .
H26B H 0.2077 0.5530 0.3800 0.071 Uiso 1 1 calc R U . . .
C27 C 0.3067(2) 0.50065(11) 0.47610(12) 0.0461(5) Uani 1 1 d . . . . .
H27A H 0.2350 0.4858 0.4837 0.055 Uiso 1 1 calc R U . . .
H27B H 0.3505 0.4605 0.4706 0.055 Uiso 1 1 calc R U . . .
C28 C 0.36957(18) 0.54360(10) 0.54378(11) 0.0410(4) Uani 1 1 d . . . . .
H28A H 0.3424 0.5358 0.5904 0.049 Uiso 1 1 calc R U . . .
H28B H 0.4499 0.5332 0.5577 0.049 Uiso 1 1 calc R U . . .
C29 C 0.23220(19) 0.79551(11) 0.47341(11) 0.0446(5) Uani 1 1 d . . . . .
H29A H 0.1622 0.7739 0.4433 0.054 Uiso 1 1 calc R U . . .
H29B H 0.2877 0.7908 0.4435 0.054 Uiso 1 1 calc R U . . .
C30 C 0.21292(18) 0.86920(11) 0.48805(13) 0.0444(5) Uani 1 1 d . . . . .
H30A H 0.1498 0.8877 0.4465 0.053 Uiso 1 1 calc R U . . .
H30B H 0.2800 0.8964 0.4910 0.053 Uiso 1 1 calc R U . . .
C31 C 0.18684(17) 0.86680(10) 0.56723(12) 0.0415(4) Uani 1 1 d . . . . .
H31A H 0.2013 0.9106 0.5946 0.050 Uiso 1 1 calc R U . . .
H31B H 0.1089 0.8534 0.5612 0.050 Uiso 1 1 calc R U . . .
C32 C 0.26717(16) 0.81352(10) 0.60994(11) 0.0376(4) Uani 1 1 d . . . . .
H32A H 0.3412 0.8332 0.6343 0.045 Uiso 1 1 calc R U . . .
H32B H 0.2399 0.7920 0.6514 0.045 Uiso 1 1 calc R U . . .
C33 C 0.14543(18) 0.56713(11) 0.98589(12) 0.0449(5) Uani 1 1 d . . . . .
H33A H 0.1163 0.5323 1.0148 0.054 Uiso 1 1 calc R U . . .
H33B H 0.1392 0.6112 1.0103 0.054 Uiso 1 1 calc R U . . .
C34 C 0.26610(17) 0.55273(10) 0.99311(11) 0.0415(4) Uani 1 1 d . . . . .
H34A H 0.3090 0.5544 1.0491 0.050 Uiso 1 1 calc R U . . .
H34B H 0.2732 0.5069 0.9734 0.050 Uiso 1 1 calc R U . . .
C35 C -0.03004(18) 0.60023(12) 0.89683(15) 0.0506(5) Uani 1 1 d . . . . .
H35A H -0.0738 0.6012 0.8417 0.076 Uiso 1 1 calc R U . . .
H35B H -0.0180 0.6463 0.9170 0.076 Uiso 1 1 calc R U . . .
H35C H -0.0701 0.5746 0.9275 0.076 Uiso 1 1 calc R U . . .
C36 C 0.05961(17) 0.49961(11) 0.87125(13) 0.0445(5) Uani 1 1 d . . . . .
H36A H 0.0252 0.4722 0.9040 0.067 Uiso 1 1 calc R U . . .
H36B H 0.1310 0.4798 0.8709 0.067 Uiso 1 1 calc R U . . .
H36C H 0.0106 0.5012 0.8176 0.067 Uiso 1 1 calc R U . . .
C37 C 0.33290(17) 0.66667(10) 0.98968(11) 0.0413(4) Uani 1 1 d . . . . .
H37A H 0.2619 0.6868 0.9904 0.062 Uiso 1 1 calc R U . . .
H37B H 0.3716 0.6968 0.9624 0.062 Uiso 1 1 calc R U . . .
H37C H 0.3787 0.6597 1.0437 0.062 Uiso 1 1 calc R U . . .
C38 C 0.41901(16) 0.57524(11) 0.94125(11) 0.0424(4) Uani 1 1 d . . . . .
H38A H 0.4689 0.5669 0.9937 0.064 Uiso 1 1 calc R U . . .
H38B H 0.4529 0.6082 0.9138 0.064 Uiso 1 1 calc R U . . .
H38C H 0.4061 0.5331 0.9114 0.064 Uiso 1 1 calc R U . . .
Li1 Li 0.3285(2) 0.67862(16) 0.59468(17) 0.0332(6) Uani 1 1 d . . . . .
Li2 Li 0.1835(3) 0.61394(17) 0.84543(18) 0.0370(7) Uani 1 1 d . . . . .
B1 B 0.35931(15) 0.57563(10) 0.74444(10) 0.0268(4) Uani 1 1 d . . . . .
B2 B 0.24385(15) 0.62801(10) 0.72296(11) 0.0267(4) Uani 1 1 d . . . . .
B3 B 0.39149(15) 0.71729(10) 0.78970(10) 0.0264(4) Uani 1 1 d . . . . .
B4 B 0.49122(15) 0.67760(10) 0.75441(10) 0.0266(4) Uani 1 1 d . . . . .
N1 N 0.47148(11) 0.60073(7) 0.76055(8) 0.0262(3) Uani 1 1 d . . . . .
N2 N 0.36995(12) 0.50305(8) 0.74887(8) 0.0296(3) Uani 1 1 d . . . . .
N3 N 0.27832(11) 0.69212(7) 0.77571(8) 0.0257(3) Uani 1 1 d . . . . .
N4 N 0.39274(12) 0.77917(7) 0.83311(8) 0.0294(3) Uani 1 1 d . . . . .
N5 N 0.07761(13) 0.56806(9) 0.90318(10) 0.0396(4) Uani 1 1 d . . . . .
N6 N 0.31253(13) 0.60161(8) 0.94847(8) 0.0341(3) Uani 1 1 d . . . . .
O1 O 0.20998(9) 0.64435(6) 0.63670(6) 0.0290(3) Uani 1 1 d . . . . .
O2 O 0.13811(9) 0.60102(6) 0.73597(7) 0.0288(2) Uani 1 1 d . . . . .
O3 O 0.46987(9) 0.69814(6) 0.66757(7) 0.0283(2) Uani 1 1 d . . . . .
O4 O 0.60959(9) 0.69532(6) 0.78821(7) 0.0289(3) Uani 1 1 d . . . . .
O5 O 0.34968(11) 0.61193(7) 0.51729(7) 0.0362(3) Uani 1 1 d . . . . .
O6 O 0.27225(11) 0.76538(7) 0.54989(7) 0.0374(3) Uani 1 1 d . . . . .
H2N H 0.323(2) 0.4725(13) 0.7404(14) 0.046(7) Uiso 1 1 d . . . . .
H4N H 0.4496(19) 0.8022(12) 0.8520(14) 0.041(6) Uiso 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
C2 C1 N1 131.58(16) . . ?
C2 C1 C6 119.22(16) . . ?
N1 C1 C6 109.18(14) . . ?
C1 C2 C3 118.72(17) . . ?
C4 C3 C2 121.38(16) . . ?
C3 C4 C5 120.83(17) . . ?
C4 C5 C6 117.91(17) . . ?
N2 C6 C5 130.28(17) . . ?
N2 C6 C1 107.81(15) . . ?
C5 C6 C1 121.91(16) . . ?
O1 C7 C10 109.97(14) . . ?
O1 C7 C9 108.45(14) . . ?
C10 C7 C9 108.48(15) . . ?
O1 C7 C8 102.64(13) . . ?
C10 C7 C8 113.01(15) . . ?
C9 C7 C8 114.06(16) . . ?
O2 C8 C12 109.66(15) . . ?
O2 C8 C11 108.13(14) . . ?
C12 C8 C11 109.52(15) . . ?
O2 C8 C7 102.95(13) . . ?
C12 C8 C7 113.65(15) . . ?
C11 C8 C7 112.60(16) . . ?
N3 C13 C14 132.38(15) . . ?
N3 C13 C18 109.12(14) . . ?
C14 C13 C18 118.37(15) . . ?
N3 C13 Li2 69.71(11) . . ?
C14 C13 Li2 73.87(12) . . ?
C18 C13 Li2 136.05(13) . . ?
C15 C14 C13 119.41(16) . . ?
C15 C14 Li2 134.73(15) . . ?
C13 C14 Li2 74.79(12) . . ?
C16 C15 C14 121.38(17) . . ?
C15 C16 C17 120.30(17) . . ?
C18 C17 C16 118.66(16) . . ?
C17 C18 N4 130.64(16) . . ?
C17 C18 C13 121.86(16) . . ?
N4 C18 C13 107.47(14) . . ?
O3 C19 C21 109.63(14) . . ?
O3 C19 C22 109.55(14) . . ?
C21 C19 C22 108.21(15) . . ?
O3 C19 C20 101.85(13) . . ?
C21 C19 C20 114.51(16) . . ?
C22 C19 C20 112.87(14) . . ?
O4 C20 C23 108.28(14) . . ?
O4 C20 C24 108.95(15) . . ?
C23 C20 C24 109.73(15) . . ?
O4 C20 C19 103.63(13) . . ?
C23 C20 C19 114.09(15) . . ?
C24 C20 C19 111.84(15) . . ?
O5 C25 C26 105.40(17) . . ?
C25 C26 C27 104.33(17) . . ?
C28 C27 C26 104.97(17) . . ?
O5 C28 C27 105.73(15) . . ?
O6 C29 C30 105.72(16) . . ?
C29 C30 C31 102.23(16) . . ?
C32 C31 C30 101.48(16) . . ?
O6 C32 C31 104.75(15) . . ?
N5 C33 C34 111.94(16) . . ?
N6 C34 C33 111.46(16) . . ?
O3 Li1 O6 104.91(15) . . ?
O3 Li1 O1 118.03(16) . . ?
O6 Li1 O1 103.64(15) . . ?
O3 Li1 O5 109.00(16) . . ?
O6 Li1 O5 114.47(15) . . ?
O1 Li1 O5 106.99(15) . . ?
O2 Li2 N6 145.47(19) . . ?
O2 Li2 N5 113.12(16) . . ?
N6 Li2 N5 87.91(14) . . ?
O2 Li2 N3 67.80(11) . . ?
N6 Li2 N3 98.46(13) . . ?
N5 Li2 N3 165.97(18) . . ?
O2 Li2 B2 36.82(8) . . ?
N6 Li2 B2 115.07(15) . . ?
N5 Li2 B2 148.88(17) . . ?
N3 Li2 B2 36.65(7) . . ?
O2 Li2 C14 86.32(13) . . ?
N6 Li2 C14 115.29(15) . . ?
N5 Li2 C14 105.36(14) . . ?
N3 Li2 C14 60.62(9) . . ?
B2 Li2 C14 84.32(11) . . ?
O2 Li2 C13 84.17(13) . . ?
N6 Li2 C13 100.49(13) . . ?
N5 Li2 C13 134.73(16) . . ?
N3 Li2 C13 31.86(6) . . ?
B2 Li2 C13 64.45(10) . . ?
C14 Li2 C13 31.35(7) . . ?
N1 B1 N2 105.28(14) . . ?
N1 B1 B2 122.85(15) . . ?
N2 B1 B2 131.86(15) . . ?
O1 B2 O2 102.75(12) . . ?
O1 B2 N3 112.55(14) . . ?
O2 B2 N3 107.86(13) . . ?
O1 B2 B1 109.56(13) . . ?
O2 B2 B1 117.90(14) . . ?
N3 B2 B1 106.36(12) . . ?
O1 B2 Li2 146.83(14) . . ?
O2 B2 Li2 48.48(10) . . ?
N3 B2 Li2 70.96(11) . . ?
B1 B2 Li2 100.19(12) . . ?
N4 B3 N3 104.37(14) . . ?
N4 B3 B4 132.45(15) . . ?
N3 B3 B4 123.13(14) . . ?
O4 B4 O3 102.56(13) . . ?
O4 B4 N1 111.49(14) . . ?
O3 B4 N1 110.05(13) . . ?
O4 B4 B3 119.17(14) . . ?
O3 B4 B3 107.25(13) . . ?
N1 B4 B3 106.07(13) . . ?
C1 N1 B1 108.45(14) . . ?
C1 N1 B4 131.99(14) . . ?
B1 N1 B4 119.37(14) . . ?
C6 N2 B1 109.28(14) . . ?
C13 N3 B3 108.59(13) . . ?
C13 N3 B2 132.87(14) . . ?
B3 N3 B2 118.28(13) . . ?
C13 N3 Li2 78.43(12) . . ?
B3 N3 Li2 134.98(13) . . ?
B2 N3 Li2 72.38(11) . . ?
C18 N4 B3 110.43(14) . . ?
C36 N5 C35 109.55(17) . . ?
C36 N5 C33 110.84(16) . . ?
C35 N5 C33 110.18(17) . . ?
C36 N5 Li2 105.40(16) . . ?
C35 N5 Li2 117.77(16) . . ?
C33 N5 Li2 102.83(15) . . ?
C34 N6 C38 108.37(16) . . ?
C34 N6 C37 110.70(15) . . ?
C38 N6 C37 108.63(15) . . ?
C34 N6 Li2 102.81(15) . . ?
C38 N6 Li2 117.76(14) . . ?
C37 N6 Li2 108.41(15) . . ?
C7 O1 B2 110.33(13) . . ?
C7 O1 Li1 133.77(13) . . ?
B2 O1 Li1 115.56(13) . . ?
C8 O2 B2 108.87(13) . . ?
C8 O2 Li2 156.25(15) . . ?
B2 O2 Li2 94.71(13) . . ?
C19 O3 B4 108.91(12) . . ?
C19 O3 Li1 130.07(14) . . ?
B4 O3 Li1 119.33(13) . . ?
C20 O4 B4 108.86(12) . . ?
C25 O5 C28 105.70(14) . . ?
C25 O5 Li1 137.35(15) . . ?
C28 O5 Li1 116.86(14) . . ?
C29 O6 C32 110.05(14) . . ?
C29 O6 Li1 138.15(15) . . ?
C32 O6 Li1 111.79(14) . . ?
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 C2 1.395(2) . ?
C1 N1 1.395(2) . ?
C1 C6 1.417(2) . ?
C2 C3 1.401(2) . ?
C3 C4 1.393(3) . ?
C4 C5 1.393(3) . ?
C5 C6 1.395(2) . ?
C6 N2 1.392(2) . ?
C7 O1 1.432(2) . ?
C7 C10 1.527(3) . ?
C7 C9 1.528(2) . ?
C7 C8 1.563(3) . ?
C8 O2 1.4350(19) . ?
C8 C12 1.526(2) . ?
C8 C11 1.528(2) . ?
C13 N3 1.399(2) . ?
C13 C14 1.400(2) . ?
C13 C18 1.424(2) . ?
C13 Li2 2.596(4) . ?
C14 C15 1.395(2) . ?
C14 Li2 2.584(4) . ?
C15 C16 1.392(3) . ?
C16 C17 1.394(3) . ?
C17 C18 1.387(2) . ?
C18 N4 1.388(2) . ?
C19 O3 1.433(2) . ?
C19 C21 1.528(2) . ?
C19 C22 1.531(2) . ?
C19 C20 1.554(2) . ?
C20 O4 1.422(2) . ?
C20 C23 1.530(2) . ?
C20 C24 1.540(2) . ?
C25 O5 1.428(2) . ?
C25 C26 1.516(3) . ?
C26 C27 1.519(3) . ?
C27 C28 1.506(3) . ?
C28 O5 1.437(2) . ?
C29 O6 1.440(2) . ?
C29 C30 1.520(3) . ?
C30 C31 1.528(3) . ?
C31 C32 1.513(3) . ?
C32 O6 1.447(2) . ?
C33 N5 1.477(3) . ?
C33 C34 1.511(3) . ?
C34 N6 1.472(2) . ?
C35 N5 1.470(3) . ?
C36 N5 1.468(3) . ?
C37 N6 1.473(2) . ?
C38 N6 1.473(3) . ?
Li1 O3 1.921(3) . ?
Li1 O6 1.949(3) . ?
Li1 O1 1.961(3) . ?
Li1 O5 1.979(3) . ?
Li2 O2 1.883(3) . ?
Li2 N6 2.092(3) . ?
Li2 N5 2.098(4) . ?
Li2 N3 2.486(4) . ?
Li2 B2 2.506(4) . ?
B1 N1 1.445(2) . ?
B1 N2 1.450(2) . ?
B1 B2 1.738(3) . ?
B2 O1 1.505(2) . ?
B2 O2 1.507(2) . ?
B2 N3 1.570(2) . ?
B3 N4 1.450(2) . ?
B3 N3 1.460(2) . ?
B3 B4 1.737(3) . ?
B4 O4 1.481(2) . ?
B4 O3 1.543(2) . ?
B4 N1 1.558(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 -179.09(16) . . . . ?
C6 C1 C2 C3 2.3(2) . . . . ?
C1 C2 C3 C4 -1.5(3) . . . . ?
C2 C3 C4 C5 -0.2(3) . . . . ?
C3 C4 C5 C6 1.0(3) . . . . ?
C4 C5 C6 N2 179.44(17) . . . . ?
C4 C5 C6 C1 -0.1(3) . . . . ?
C2 C1 C6 N2 178.79(14) . . . . ?
N1 C1 C6 N2 -0.10(18) . . . . ?
C2 C1 C6 C5 -1.6(2) . . . . ?
N1 C1 C6 C5 179.55(15) . . . . ?
O1 C7 C8 O2 35.04(16) . . . . ?
C10 C7 C8 O2 -83.35(16) . . . . ?
C9 C7 C8 O2 152.12(14) . . . . ?
O1 C7 C8 C12 153.56(14) . . . . ?
C10 C7 C8 C12 35.2(2) . . . . ?
C9 C7 C8 C12 -89.35(19) . . . . ?
O1 C7 C8 C11 -81.16(16) . . . . ?
C10 C7 C8 C11 160.45(14) . . . . ?
C9 C7 C8 C11 35.9(2) . . . . ?
N3 C13 C14 C15 174.33(17) . . . . ?
C18 C13 C14 C15 -0.9(2) . . . . ?
Li2 C13 C14 C15 133.15(18) . . . . ?
N3 C13 C14 Li2 41.19(19) . . . . ?
C18 C13 C14 Li2 -134.07(16) . . . . ?
C13 C14 C15 C16 1.6(3) . . . . ?
Li2 C14 C15 C16 99.3(2) . . . . ?
C14 C15 C16 C17 -0.8(3) . . . . ?
C15 C16 C17 C18 -0.6(3) . . . . ?
C16 C17 C18 N4 -176.34(18) . . . . ?
C16 C17 C18 C13 1.3(3) . . . . ?
N3 C13 C18 C17 -176.78(16) . . . . ?
C14 C13 C18 C17 -0.5(3) . . . . ?
Li2 C13 C18 C17 -96.5(2) . . . . ?
N3 C13 C18 N4 1.30(18) . . . . ?
C14 C13 C18 N4 177.59(15) . . . . ?
Li2 C13 C18 N4 81.6(2) . . . . ?
O3 C19 C20 O4 37.57(16) . . . . ?
C21 C19 C20 O4 155.79(14) . . . . ?
C22 C19 C20 O4 -79.80(17) . . . . ?
O3 C19 C20 C23 155.09(15) . . . . ?
C21 C19 C20 C23 -86.69(19) . . . . ?
C22 C19 C20 C23 37.7(2) . . . . ?
O3 C19 C20 C24 -79.64(17) . . . . ?
C21 C19 C20 C24 38.6(2) . . . . ?
C22 C19 C20 C24 163.00(15) . . . . ?
O5 C25 C26 C27 -23.6(3) . . . . ?
C25 C26 C27 C28 2.0(3) . . . . ?
C26 C27 C28 O5 20.1(2) . . . . ?
O6 C29 C30 C31 -28.3(2) . . . . ?
C29 C30 C31 C32 38.7(2) . . . . ?
C30 C31 C32 O6 -35.6(2) . . . . ?
N5 C33 C34 N6 56.7(2) . . . . ?
N1 B1 B2 O1 84.86(18) . . . . ?
N2 B1 B2 O1 -93.5(2) . . . . ?
N1 B1 B2 O2 -158.19(14) . . . . ?
N2 B1 B2 O2 23.5(3) . . . . ?
N1 B1 B2 N3 -37.0(2) . . . . ?
N2 B1 B2 N3 144.63(17) . . . . ?
N1 B1 B2 Li2 -110.03(16) . . . . ?
N2 B1 B2 Li2 71.6(2) . . . . ?
N4 B3 B4 O4 19.4(3) . . . . ?
N3 B3 B4 O4 -163.76(14) . . . . ?
N4 B3 B4 O3 -96.4(2) . . . . ?
N3 B3 B4 O3 80.51(18) . . . . ?
N4 B3 B4 N1 146.05(17) . . . . ?
N3 B3 B4 N1 -37.1(2) . . . . ?
C2 C1 N1 B1 -178.52(17) . . . . ?
C6 C1 N1 B1 0.19(17) . . . . ?
C2 C1 N1 B4 6.7(3) . . . . ?
C6 C1 N1 B4 -174.64(15) . . . . ?
N2 B1 N1 C1 -0.20(17) . . . . ?
B2 B1 N1 C1 -178.90(14) . . . . ?
N2 B1 N1 B4 175.39(13) . . . . ?
B2 B1 N1 B4 -3.3(2) . . . . ?
O4 B4 N1 C1 -17.2(2) . . . . ?
O3 B4 N1 C1 95.88(18) . . . . ?
B3 B4 N1 C1 -148.41(15) . . . . ?
O4 B4 N1 B1 168.41(13) . . . . ?
O3 B4 N1 B1 -78.48(18) . . . . ?
B3 B4 N1 B1 37.22(18) . . . . ?
C5 C6 N2 B1 -179.64(18) . . . . ?
C1 C6 N2 B1 -0.02(18) . . . . ?
N1 B1 N2 C6 0.14(18) . . . . ?
B2 B1 N2 C6 178.68(16) . . . . ?
C14 C13 N3 B3 -176.23(17) . . . . ?
C18 C13 N3 B3 -0.65(18) . . . . ?
Li2 C13 N3 B3 -133.82(14) . . . . ?
C14 C13 N3 B2 9.9(3) . . . . ?
C18 C13 N3 B2 -174.53(16) . . . . ?
Li2 C13 N3 B2 52.29(17) . . . . ?
C14 C13 N3 Li2 -42.41(19) . . . . ?
C18 C13 N3 Li2 133.18(14) . . . . ?
N4 B3 N3 C13 -0.23(17) . . . . ?
B4 B3 N3 C13 -177.84(14) . . . . ?
N4 B3 N3 B2 174.69(13) . . . . ?
B4 B3 N3 B2 -2.9(2) . . . . ?
N4 B3 N3 Li2 -92.3(2) . . . . ?
B4 B3 N3 Li2 90.0(2) . . . . ?
O1 B2 N3 C13 90.2(2) . . . . ?
O2 B2 N3 C13 -22.4(2) . . . . ?
B1 B2 N3 C13 -149.79(16) . . . . ?
Li2 B2 N3 C13 -54.41(18) . . . . ?
O1 B2 N3 B3 -83.19(17) . . . . ?
O2 B2 N3 B3 164.18(13) . . . . ?
B1 B2 N3 B3 36.80(18) . . . . ?
Li2 B2 N3 B3 132.17(15) . . . . ?
O1 B2 N3 Li2 144.64(15) . . . . ?
O2 B2 N3 Li2 32.00(13) . . . . ?
B1 B2 N3 Li2 -95.38(14) . . . . ?
C17 C18 N4 B3 176.39(19) . . . . ?
C13 C18 N4 B3 -1.46(19) . . . . ?
N3 B3 N4 C18 1.05(18) . . . . ?
B4 B3 N4 C18 178.35(16) . . . . ?
C34 C33 N5 C36 74.4(2) . . . . ?
C34 C33 N5 C35 -164.17(17) . . . . ?
C34 C33 N5 Li2 -37.8(2) . . . . ?
C33 C34 N6 C38 -165.76(16) . . . . ?
C33 C34 N6 C37 75.2(2) . . . . ?
C33 C34 N6 Li2 -40.4(2) . . . . ?
C10 C7 O1 B2 94.35(17) . . . . ?
C9 C7 O1 B2 -147.18(15) . . . . ?
C8 C7 O1 B2 -26.16(17) . . . . ?
C10 C7 O1 Li1 -78.5(2) . . . . ?
C9 C7 O1 Li1 40.0(3) . . . . ?
C8 C7 O1 Li1 160.98(17) . . . . ?
O2 B2 O1 C7 7.83(17) . . . . ?
N3 B2 O1 C7 -107.92(15) . . . . ?
B1 B2 O1 C7 133.95(14) . . . . ?
Li2 B2 O1 C7 -18.5(3) . . . . ?
O2 B2 O1 Li1 -177.88(13) . . . . ?
N3 B2 O1 Li1 66.37(18) . . . . ?
B1 B2 O1 Li1 -51.75(18) . . . . ?
Li2 B2 O1 Li1 155.8(2) . . . . ?
C12 C8 O2 B2 -152.77(15) . . . . ?
C11 C8 O2 B2 87.86(17) . . . . ?
C7 C8 O2 B2 -31.49(17) . . . . ?
C12 C8 O2 Li2 20.0(4) . . . . ?
C11 C8 O2 Li2 -99.4(4) . . . . ?
C7 C8 O2 Li2 141.3(3) . . . . ?
O1 B2 O2 C8 16.01(17) . . . . ?
N3 B2 O2 C8 135.09(13) . . . . ?
B1 B2 O2 C8 -104.54(15) . . . . ?
Li2 B2 O2 C8 177.09(17) . . . . ?
O1 B2 O2 Li2 -161.08(14) . . . . ?
N3 B2 O2 Li2 -42.00(16) . . . . ?
B1 B2 O2 Li2 78.37(17) . . . . ?
N6 Li2 O2 C8 140.8(3) . . . . ?
N5 Li2 O2 C8 17.4(5) . . . . ?
N3 Li2 O2 C8 -147.4(3) . . . . ?
B2 Li2 O2 C8 -173.2(4) . . . . ?
C14 Li2 O2 C8 -87.7(4) . . . . ?
C13 Li2 O2 C8 -119.1(3) . . . . ?
N6 Li2 O2 B2 -46.0(3) . . . . ?
N5 Li2 O2 B2 -169.43(16) . . . . ?
N3 Li2 O2 B2 25.75(10) . . . . ?
C14 Li2 O2 B2 85.44(12) . . . . ?
C13 Li2 O2 B2 54.05(12) . . . . ?
C21 C19 O3 B4 -149.21(15) . . . . ?
C22 C19 O3 B4 92.18(16) . . . . ?
C20 C19 O3 B4 -27.55(16) . . . . ?
C21 C19 O3 Li1 46.1(2) . . . . ?
C22 C19 O3 Li1 -72.5(2) . . . . ?
C20 C19 O3 Li1 167.72(16) . . . . ?
O4 B4 O3 C19 8.43(17) . . . . ?
N1 B4 O3 C19 -110.30(14) . . . . ?
B3 B4 O3 C19 134.74(14) . . . . ?
O4 B4 O3 Li1 175.06(14) . . . . ?
N1 B4 O3 Li1 56.32(19) . . . . ?
B3 B4 O3 Li1 -58.63(18) . . . . ?
C23 C20 O4 B4 -155.32(14) . . . . ?
C24 C20 O4 B4 85.39(16) . . . . ?
C19 C20 O4 B4 -33.82(17) . . . . ?
O3 B4 O4 C20 16.78(16) . . . . ?
N1 B4 O4 C20 134.51(14) . . . . ?
B3 B4 O4 C20 -101.41(16) . . . . ?
C26 C25 O5 C28 37.2(2) . . . . ?
C26 C25 O5 Li1 -139.1(2) . . . . ?
C27 C28 O5 C25 -36.0(2) . . . . ?
C27 C28 O5 Li1 141.21(17) . . . . ?
C30 C29 O6 C32 6.3(2) . . . . ?
C30 C29 O6 Li1 -174.92(19) . . . . ?
C31 C32 O6 C29 18.7(2) . . . . ?
C31 C32 O6 Li1 -160.37(16) . . . . ?
