#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:41:51 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179858 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/54/7015410.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_7015410
loop_
_publ_author_name
'Owen, Gareth R.'
'Tsoureas, Nikolaos'
'Hope, Rebecca F.'
'Kuo, Yu-Ying'
'Haddow, Mairi F.'
_publ_section_title
;
 Synthesis and characterisation of group nine transition metal
 complexes containing new mesityl and naphthyl based azaindole
 scorpionate ligands.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5906
_journal_page_last               5915
_journal_paper_doi               10.1039/c0dt01576h
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C27 H28 B Li N6'
_chemical_formula_sum            'C27 H28 B Li N6'
_chemical_formula_weight         454.30
_chemical_name_common            Li[MesitylBai]
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.055(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.7389(14)
_cell_length_b                   13.0377(11)
_cell_length_c                   26.415(2)
_cell_measurement_reflns_used    8895
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.36
_cell_measurement_theta_min      2.18
_cell_volume                     5056.2(7)
_computing_cell_refinement       'Bruker Apex II'
_computing_data_collection       'Bruker Apex II'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker ShelXTL'
_computing_publication_material  'Bruker ShelXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0270
_diffrn_reflns_av_sigmaI/netI    0.0273
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            22717
_diffrn_reflns_theta_full        27.57
_diffrn_reflns_theta_max         27.57
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6884
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.194
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1920
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.274
_refine_diff_density_min         -0.246
_refine_diff_density_rms         0.038
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     324
_refine_ls_number_reflns         5825
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0401
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0472P)²+2.9323P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0985
_refine_ls_wR_factor_ref         0.1059
_reflns_number_gt                4731
_reflns_number_total             5825
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt01576h.txt
_cod_data_source_block           nt_libhmesaza2
_cod_original_cell_volume        5056.3(8)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7015410
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.21580(9) 0.09673(10) 0.34262(5) 0.0212(3) Uani 1 1 d . . .
H1 H 0.1609(9) 0.0354(11) 0.3400(5) 0.025 Uiso 1 1 d . . .
C1 C 0.09064(8) 0.20925(9) 0.38133(4) 0.0216(2) Uani 1 1 d . . .
C2 C 0.20670(9) 0.29535(10) 0.35671(5) 0.0275(3) Uani 1 1 d . . .
H2 H 0.2632 0.3098 0.3435 0.033 Uiso 1 1 calc R . .
C3 C 0.15172(9) 0.36869(10) 0.37491(5) 0.0292(3) Uani 1 1 d . . .
H3 H 0.1624 0.4405 0.3764 0.035 Uiso 1 1 calc R . .
C4 C 0.07525(8) 0.31515(10) 0.39108(4) 0.0249(3) Uani 1 1 d . . .
C5 C -0.00438(9) 0.34089(10) 0.41265(5) 0.0280(3) Uani 1 1 d . . .
H5 H -0.0184 0.4102 0.4198 0.034 Uiso 1 1 calc R . .
C6 C -0.06250(8) 0.26207(11) 0.42342(5) 0.0307(3) Uani 1 1 d . . .
H6 H -0.1179 0.2771 0.4377 0.037 Uiso 1 1 calc R . .
C7 C -0.04008(8) 0.16078(10) 0.41338(5) 0.0280(3) Uani 1 1 d . . .
H7 H -0.0814 0.1088 0.4217 0.034 Uiso 1 1 calc R . .
C8 C 0.26932(7) 0.00442(9) 0.42805(4) 0.0198(2) Uani 1 1 d . . .
C9 C 0.36548(8) 0.11905(9) 0.40327(5) 0.0242(3) Uani 1 1 d . . .
H9 H 0.3920 0.1693 0.3831 0.029 Uiso 1 1 calc R . .
C10 C 0.40224(8) 0.08882(10) 0.45018(5) 0.0253(3) Uani 1 1 d . . .
H10 H 0.4571 0.1129 0.4678 0.030 Uiso 1 1 calc R . .
C11 C 0.34166(7) 0.01377(9) 0.46743(4) 0.0225(2) Uani 1 1 d . . .
C12 C 0.33669(8) -0.04561(10) 0.51093(5) 0.0276(3) Uani 1 1 d . . .
H12 H 0.3830 -0.0426 0.5383 0.033 Uiso 1 1 calc R . .
C13 C 0.26196(9) -0.10903(11) 0.51291(5) 0.0303(3) Uani 1 1 d . . .
H13 H 0.2570 -0.1516 0.5417 0.036 Uiso 1 1 calc R . .
C14 C 0.19389(8) -0.11082(10) 0.47286(5) 0.0269(3) Uani 1 1 d . . .
H14 H 0.1433 -0.1548 0.4758 0.032 Uiso 1 1 calc R . .
C15 C 0.25908(7) 0.11062(9) 0.28830(4) 0.0212(2) Uani 1 1 d . . .
C16 C 0.20990(8) 0.16575(10) 0.24848(5) 0.0243(3) Uani 1 1 d . . .
C17 C 0.24681(8) 0.18400(10) 0.20249(5) 0.0254(3) Uani 1 1 d . . .
H17 H 0.2126 0.2225 0.1769 0.031 Uiso 1 1 calc R . .
C18 C 0.33203(8) 0.14760(10) 0.19305(4) 0.0251(3) Uani 1 1 d . . .
C19 C 0.37536(8) 0.08330(10) 0.22924(4) 0.0243(3) Uani 1 1 d . . .
H19 H 0.4311 0.0520 0.2223 0.029 Uiso 1 1 calc R . .
C20 C 0.34024(8) 0.06255(9) 0.27563(4) 0.0219(2) Uani 1 1 d . . .
C21 C 0.11303(9) 0.20153(12) 0.25215(5) 0.0345(3) Uani 1 1 d . . .
H21A H 0.1136 0.2681 0.2694 0.052 Uiso 1 1 calc R . .
H21B H 0.0806 0.1514 0.2715 0.052 Uiso 1 1 calc R . .
H21C H 0.0821 0.2083 0.2179 0.052 Uiso 1 1 calc R . .
C22 C 0.37565(10) 0.17612(12) 0.14537(5) 0.0351(3) Uani 1 1 d . . .
H22A H 0.4247 0.2257 0.1537 0.053 Uiso 1 1 calc R . .
H22B H 0.3298 0.2067 0.1208 0.053 Uiso 1 1 calc R . .
H22C H 0.4008 0.1145 0.1306 0.053 Uiso 1 1 calc R . .
C23 C 0.38925(8) -0.01929(10) 0.30841(5) 0.0285(3) Uani 1 1 d . . .
H23A H 0.4232 -0.0641 0.2871 0.043 Uiso 1 1 calc R . .
H23B H 0.3446 -0.0600 0.3251 0.043 Uiso 1 1 calc R . .
H23C H 0.4316 0.0134 0.3342 0.043 Uiso 1 1 calc R . .
C24 C -0.07966(8) -0.12253(10) 0.45926(5) 0.0264(3) Uani 1 1 d . . .
C25 C -0.15468(8) -0.16052(10) 0.48623(5) 0.0286(3) Uani 1 1 d . . .
H25A H -0.1702 -0.1096 0.5113 0.043 Uiso 1 1 calc R . .
H25B H -0.1366 -0.2248 0.5036 0.043 Uiso 1 1 calc R . .
H25C H -0.2078 -0.1729 0.4620 0.043 Uiso 1 1 calc R . .
C26 C -0.07098(9) -0.08802(10) 0.29691(5) 0.0271(3) Uani 1 1 d . . .
C27 C -0.15099(9) -0.10249(12) 0.26149(5) 0.0378(3) Uani 1 1 d . . .
H27A H -0.1637 -0.1760 0.2575 0.057 Uiso 1 1 calc R . .
H27B H -0.1399 -0.0730 0.2285 0.057 Uiso 1 1 calc R . .
H27C H -0.2033 -0.0683 0.2746 0.057 Uiso 1 1 calc R . .
Li1 Li 0.06883(13) -0.02284(17) 0.38853(8) 0.0266(4) Uani 1 1 d . . .
N1 N 0.17082(6) 0.19830(8) 0.35966(4) 0.0226(2) Uani 1 1 d . . .
N2 N 0.03596(6) 0.13152(8) 0.39275(4) 0.0233(2) Uani 1 1 d . . .
N3 N 0.28539(6) 0.06811(7) 0.38862(4) 0.0206(2) Uani 1 1 d . . .
N4 N 0.19494(6) -0.05451(8) 0.43027(4) 0.0219(2) Uani 1 1 d . . .
N5 N -0.02169(7) -0.09215(9) 0.43778(4) 0.0339(3) Uani 1 1 d . . .
N6 N -0.00879(8) -0.07708(9) 0.32502(4) 0.0338(3) 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 0.0033 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'
N N 0.0061 0.0033 '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'
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 B1 N3 104.11(9) . . ?
N1 B1 C15 111.57(10) . . ?
N3 B1 C15 115.43(9) . . ?
N1 B1 H1 107.2(7) . . ?
N3 B1 H1 107.1(7) . . ?
C15 B1 H1 110.9(7) . . ?
N2 C1 N1 124.96(11) . . ?
N2 C1 C4 125.50(10) . . ?
N1 C1 C4 109.52(10) . . ?
C3 C2 N1 112.36(11) . . ?
C3 C2 H2 123.8 . . ?
N1 C2 H2 123.8 . . ?
C2 C3 C4 105.78(11) . . ?
C2 C3 H3 127.1 . . ?
C4 C3 H3 127.1 . . ?
C5 C4 C3 136.41(12) . . ?
C5 C4 C1 117.45(11) . . ?
C3 C4 C1 106.14(10) . . ?
C6 C5 C4 117.74(12) . . ?
C6 C5 H5 121.1 . . ?
C4 C5 H5 121.1 . . ?
C5 C6 C7 120.25(11) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
N2 C7 C6 124.53(12) . . ?
N2 C7 H7 117.7 . . ?
C6 C7 H7 117.7 . . ?
N4 C8 N3 125.20(10) . . ?
N4 C8 C11 125.21(10) . . ?
N3 C8 C11 109.53(10) . . ?
C10 C9 N3 112.13(11) . . ?
C10 C9 H9 123.9 . . ?
N3 C9 H9 123.9 . . ?
C9 C10 C11 106.16(10) . . ?
C9 C10 H10 126.9 . . ?
C11 C10 H10 126.9 . . ?
C12 C11 C10 136.46(11) . . ?
C12 C11 C8 117.61(11) . . ?
C10 C11 C8 105.91(10) . . ?
C13 C12 C11 117.64(11) . . ?
C13 C12 H12 121.2 . . ?
C11 C12 H12 121.2 . . ?
C12 C13 C14 120.30(12) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
N4 C14 C13 124.46(12) . . ?
N4 C14 H14 117.8 . . ?
C13 C14 H14 117.8 . . ?
C20 C15 C16 115.83(10) . . ?
C20 C15 B1 124.24(10) . . ?
C16 C15 B1 119.64(10) . . ?
C17 C16 C15 121.27(11) . . ?
C17 C16 C21 116.47(11) . . ?
C15 C16 C21 122.14(11) . . ?
C18 C17 C16 121.84(11) . . ?
C18 C17 H17 119.1 . . ?
C16 C17 H17 119.1 . . ?
C19 C18 C17 116.97(11) . . ?
C19 C18 C22 121.37(11) . . ?
C17 C18 C22 121.66(12) . . ?
C18 C19 C20 122.58(11) . . ?
C18 C19 H19 118.7 . . ?
C20 C19 H19 118.7 . . ?
C19 C20 C15 120.48(11) . . ?
C19 C20 C23 116.24(10) . . ?
C15 C20 C23 123.09(10) . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C22 H22A 109.5 . . ?
C18 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C18 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N5 C24 C25 179.17(15) . . ?
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 . . ?
N6 C26 C27 179.32(14) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N6 Li1 N2 105.06(10) . . ?
N6 Li1 N4 138.84(11) . . ?
N2 Li1 N4 111.08(10) . . ?
N6 Li1 N5 91.07(9) . . ?
N2 Li1 N5 102.44(9) . . ?
N4 Li1 N5 99.59(9) . . ?
N6 Li1 H1 88.2(4) . . ?
N2 Li1 H1 81.3(4) . . ?
N4 Li1 H1 78.6(4) . . ?
N5 Li1 H1 176.3(4) . . ?
C1 N1 C2 106.18(10) . . ?
C1 N1 B1 127.84(10) . . ?
C2 N1 B1 125.96(9) . . ?
C7 N2 C1 114.48(11) . . ?
C7 N2 Li1 120.27(10) . . ?
C1 N2 Li1 124.83(9) . . ?
C8 N3 C9 106.24(10) . . ?
C8 N3 B1 126.16(9) . . ?
C9 N3 B1 126.09(10) . . ?
C8 N4 C14 114.72(10) . . ?
C8 N4 Li1 123.22(10) . . ?
C14 N4 Li1 117.91(10) . . ?
C24 N5 Li1 169.87(12) . . ?
C26 N6 Li1 158.21(12) . . ?
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
B1 N1 1.5648(16) . ?
B1 N3 1.5647(16) . ?
B1 C15 1.6307(17) . ?
B1 H1 1.136(13) . ?
C1 N2 1.3456(16) . ?
C1 N1 1.3653(14) . ?
C1 C4 1.4262(17) . ?
C2 C3 1.3677(18) . ?
C2 N1 1.3762(16) . ?
C2 H2 0.9500 . ?
C3 C4 1.4229(18) . ?
C3 H3 0.9500 . ?
C4 C5 1.3903(17) . ?
C5 C6 1.3833(19) . ?
C5 H5 0.9500 . ?
C6 C7 1.3925(18) . ?
C6 H6 0.9500 . ?
C7 N2 1.3439(15) . ?
C7 H7 0.9500 . ?
C8 N4 1.3442(15) . ?
C8 N3 1.3689(15) . ?
C8 C11 1.4278(16) . ?
C9 C10 1.3661(18) . ?
C9 N3 1.3798(15) . ?
C9 H9 0.9500 . ?
C10 C11 1.4262(17) . ?
C10 H10 0.9500 . ?
C11 C12 1.3927(17) . ?
C12 C13 1.3819(19) . ?
C12 H12 0.9500 . ?
C13 C14 1.3926(18) . ?
C13 H13 0.9500 . ?
C14 N4 1.3446(15) . ?
C14 H14 0.9500 . ?
C15 C20 1.4165(15) . ?
C15 C16 1.4191(17) . ?
C16 C17 1.3948(17) . ?
C16 C21 1.5132(16) . ?
C17 C18 1.3857(17) . ?
C17 H17 0.9500 . ?
C18 C19 1.3844(18) . ?
C18 C22 1.5103(17) . ?
C19 C20 1.3981(16) . ?
C19 H19 0.9500 . ?
C20 C23 1.5166(17) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
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 N5 1.1377(16) . ?
C24 C25 1.4541(17) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 N6 1.1365(16) . ?
C26 C27 1.4516(18) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
Li1 N6 2.070(2) . ?
Li1 N2 2.075(2) . ?
Li1 N4 2.117(2) . ?
Li1 N5 2.144(2) . ?
Li1 H1 2.089(13) . ?
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 C2 C3 C4 0.42(15) . . . . ?
C2 C3 C4 C5 -179.93(14) . . . . ?
C2 C3 C4 C1 0.35(14) . . . . ?
N2 C1 C4 C5 -2.28(18) . . . . ?
N1 C1 C4 C5 179.21(11) . . . . ?
N2 C1 C4 C3 177.50(11) . . . . ?
N1 C1 C4 C3 -1.00(13) . . . . ?
C3 C4 C5 C6 -179.25(14) . . . . ?
C1 C4 C5 C6 0.45(17) . . . . ?
C4 C5 C6 C7 0.92(19) . . . . ?
C5 C6 C7 N2 -0.8(2) . . . . ?
N3 C9 C10 C11 -0.50(13) . . . . ?
C9 C10 C11 C12 -178.69(13) . . . . ?
C9 C10 C11 C8 -0.41(12) . . . . ?
N4 C8 C11 C12 2.51(17) . . . . ?
N3 C8 C11 C12 179.85(10) . . . . ?
N4 C8 C11 C10 -176.15(10) . . . . ?
N3 C8 C11 C10 1.19(12) . . . . ?
C10 C11 C12 C13 177.91(13) . . . . ?
C8 C11 C12 C13 -0.22(17) . . . . ?
C11 C12 C13 C14 -1.26(18) . . . . ?
C12 C13 C14 N4 0.7(2) . . . . ?
N1 B1 C15 C20 144.22(11) . . . . ?
N3 B1 C15 C20 25.65(16) . . . . ?
N1 B1 C15 C16 -42.20(15) . . . . ?
N3 B1 C15 C16 -160.76(10) . . . . ?
C20 C15 C16 C17 -9.41(17) . . . . ?
B1 C15 C16 C17 176.47(11) . . . . ?
C20 C15 C16 C21 166.45(12) . . . . ?
B1 C15 C16 C21 -7.66(18) . . . . ?
C15 C16 C17 C18 1.36(19) . . . . ?
C21 C16 C17 C18 -174.73(12) . . . . ?
C16 C17 C18 C19 6.42(18) . . . . ?
C16 C17 C18 C22 -173.94(12) . . . . ?
C17 C18 C19 C20 -5.91(18) . . . . ?
C22 C18 C19 C20 174.43(12) . . . . ?
C18 C19 C20 C15 -2.41(18) . . . . ?
C18 C19 C20 C23 172.72(12) . . . . ?
C16 C15 C20 C19 9.86(17) . . . . ?
B1 C15 C20 C19 -176.33(11) . . . . ?
C16 C15 C20 C23 -164.92(11) . . . . ?
B1 C15 C20 C23 8.89(18) . . . . ?
N2 C1 N1 C2 -177.28(11) . . . . ?
C4 C1 N1 C2 1.24(13) . . . . ?
N2 C1 N1 B1 1.21(19) . . . . ?
C4 C1 N1 B1 179.73(10) . . . . ?
C3 C2 N1 C1 -1.05(14) . . . . ?
C3 C2 N1 B1 -179.57(11) . . . . ?
N3 B1 N1 C1 -96.16(13) . . . . ?
C15 B1 N1 C1 138.71(11) . . . . ?
N3 B1 N1 C2 82.05(13) . . . . ?
C15 B1 N1 C2 -43.08(15) . . . . ?
C6 C7 N2 C1 -0.88(18) . . . . ?
C6 C7 N2 Li1 172.04(12) . . . . ?
N1 C1 N2 C7 -179.29(11) . . . . ?
C4 C1 N2 C7 2.43(17) . . . . ?
N1 C1 N2 Li1 8.17(18) . . . . ?
C4 C1 N2 Li1 -170.12(11) . . . . ?
N6 Li1 N2 C7 81.27(13) . . . . ?
N4 Li1 N2 C7 -118.80(11) . . . . ?
N5 Li1 N2 C7 -13.27(14) . . . . ?
N6 Li1 N2 C1 -106.59(12) . . . . ?
N4 Li1 N2 C1 53.34(15) . . . . ?
N5 Li1 N2 C1 158.87(10) . . . . ?
N4 C8 N3 C9 175.87(10) . . . . ?
C11 C8 N3 C9 -1.47(12) . . . . ?
N4 C8 N3 B1 9.24(17) . . . . ?
C11 C8 N3 B1 -168.10(10) . . . . ?
C10 C9 N3 C8 1.24(13) . . . . ?
C10 C9 N3 B1 167.88(10) . . . . ?
N1 B1 N3 C8 93.26(12) . . . . ?
C15 B1 N3 C8 -144.11(11) . . . . ?
N1 B1 N3 C9 -70.79(13) . . . . ?
C15 B1 N3 C9 51.84(15) . . . . ?
N3 C8 N4 C14 -179.91(11) . . . . ?
C11 C8 N4 C14 -2.98(16) . . . . ?
N3 C8 N4 Li1 -23.34(16) . . . . ?
C11 C8 N4 Li1 153.59(11) . . . . ?
C13 C14 N4 C8 1.33(17) . . . . ?
C13 C14 N4 Li1 -156.56(12) . . . . ?
N6 Li1 N4 C8 104.95(18) . . . . ?
N2 Li1 N4 C8 -44.81(14) . . . . ?
N5 Li1 N4 C8 -152.22(10) . . . . ?
N6 Li1 N4 C14 -99.19(18) . . . . ?
N2 Li1 N4 C14 111.06(12) . . . . ?
N5 Li1 N4 C14 3.65(14) . . . . ?
N6 Li1 N5 C24 -47.5(7) . . . . ?
N2 Li1 N5 C24 58.2(7) . . . . ?
N4 Li1 N5 C24 172.5(7) . . . . ?
N2 Li1 N6 C26 -42.8(4) . . . . ?
N4 Li1 N6 C26 166.4(3) . . . . ?
N5 Li1 N6 C26 60.4(4) . . . . ?
