#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:51:35 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178537 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/43/4064340.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_4064340
loop_
_publ_author_name
'Wang, Yuzhong'
'Xie, Yaoming'
'Abraham, Mariham Y.'
'Wei, Pingrong'
'Schaefer, Henry F.'
'Schleyer, Paul v. R.'
'Robinson, Gregory H.'
_publ_section_title
;
 Anionic N-Heterocyclic Dicarbene−Borane Binuclear Complexes
;
_journal_issue                   6
_journal_name_full               Organometallics
_journal_page_first              1303
_journal_paper_doi               10.1021/om2000579
_journal_volume                  30
_journal_year                    2011
_chemical_formula_sum            'C69 H106 B4 Li2 N4 O2'
_chemical_formula_weight         1080.70
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.1620(10)
_cell_angle_beta                 104.9680(10)
_cell_angle_gamma                96.3590(10)
_cell_formula_units_Z            1
_cell_length_a                   9.4058(8)
_cell_length_b                   12.2229(11)
_cell_length_c                   15.9291(14)
_cell_measurement_reflns_used    4168
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.077
_cell_measurement_theta_min      2.265
_cell_volume                     1740.6(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'BRUKER APEX II'
_diffrn_measurement_method       'OMEGA SCAN'
_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  0.0356
_diffrn_reflns_av_sigmaI/netI    0.0404
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19244
_diffrn_reflns_theta_full        25.38
_diffrn_reflns_theta_max         25.38
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    0.059
_exptl_absorpt_correction_T_max  0.9953
_exptl_absorpt_correction_T_min  0.9882
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.031
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             590
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.224
_refine_diff_density_min         -0.204
_refine_diff_density_rms         0.033
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     405
_refine_ls_number_reflns         6405
_refine_ls_number_restraints     52
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.1021
_refine_ls_R_factor_gt           0.0577
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0831P)²+0.3828P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1506
_refine_ls_wR_factor_ref         0.1773
_reflns_number_gt                3891
_reflns_number_total             6405
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om2000579_si_002.cif
_cod_data_source_block           j1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4064340
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Li1 Li 0.9513(4) 0.6628(4) 0.2204(3) 0.0653(12) Uani 1 1 d . . .
B1 B 0.1615(3) 0.7306(2) 0.1825(2) 0.0503(7) Uani 1 1 d D . .
H1A H 0.150(4) 0.760(2) 0.2489(14) 0.113(11) Uiso 1 1 d D . .
H1B H 0.085(3) 0.786(3) 0.149(2) 0.136(13) Uiso 1 1 d D . .
H1C H 0.114(3) 0.6393(16) 0.173(2) 0.119(11) Uiso 1 1 d D . .
B2 B 0.7302(3) 0.7137(3) 0.1997(2) 0.0535(7) Uani 1 1 d D . .
H2A H 0.785(3) 0.721(2) 0.2719(11) 0.078(8) Uiso 1 1 d D . .
H2B H 0.727(3) 0.624(2) 0.1674(15) 0.067(7) Uiso 1 1 d . . .
H2C H 0.815(3) 0.766(2) 0.1745(18) 0.098(9) Uiso 1 1 d . . .
N1 N 0.37640(18) 0.84365(13) 0.13603(11) 0.0400(4) Uani 1 1 d . . .
N2 N 0.44536(17) 0.70636(13) 0.20067(10) 0.0367(4) Uani 1 1 d . . .
C1 C 0.3259(2) 0.75951(16) 0.17365(13) 0.0375(5) Uani 1 1 d . . .
C2 C 0.5247(2) 0.84117(17) 0.13992(14) 0.0434(5) Uani 1 1 d . . .
H2 H 0.5827 0.8912 0.1179 0.052 Uiso 1 1 calc R . .
C3 C 0.5723(2) 0.75578(17) 0.18010(14) 0.0412(5) Uani 1 1 d . . .
C4 C 0.4471(2) 0.61256(17) 0.24841(14) 0.0404(5) Uani 1 1 d . . .
C5 C 0.4922(3) 0.6336(2) 0.33990(15) 0.0537(6) Uani 1 1 d . . .
C6 C 0.4988(3) 0.5416(2) 0.38439(18) 0.0679(7) Uani 1 1 d . . .
H6 H 0.5287 0.5525 0.4454 0.081 Uiso 1 1 calc R . .
C7 C 0.4623(3) 0.4356(2) 0.34055(19) 0.0686(8) Uani 1 1 d . . .
H7 H 0.4667 0.3756 0.3719 0.082 Uiso 1 1 calc R . .
C8 C 0.4192(3) 0.4174(2) 0.25061(18) 0.0598(7) Uani 1 1 d . . .
H8 H 0.3948 0.3448 0.2217 0.072 Uiso 1 1 calc R . .
C9 C 0.4112(2) 0.50538(18) 0.20141(15) 0.0463(5) Uani 1 1 d . . .
C10 C 0.3663(3) 0.48221(19) 0.10233(16) 0.0551(6) Uani 1 1 d . . .
H10 H 0.3843 0.5528 0.0802 0.066 Uiso 1 1 calc R . .
C11 C 0.4577(3) 0.4020(2) 0.0680(2) 0.0777(8) Uani 1 1 d . . .
H11A H 0.4260 0.3898 0.0050 0.117 Uiso 1 1 calc R . .
H11B H 0.4437 0.3325 0.0899 0.117 Uiso 1 1 calc R . .
H11C H 0.5610 0.4330 0.0875 0.117 Uiso 1 1 calc R . .
C12 C 0.2012(3) 0.4371(3) 0.0657(2) 0.0870(9) Uani 1 1 d . . .
H12A H 0.1764 0.4238 0.0028 0.131 Uiso 1 1 calc R . .
H12B H 0.1434 0.4904 0.0837 0.131 Uiso 1 1 calc R . .
H12C H 0.1801 0.3687 0.0876 0.131 Uiso 1 1 calc R . .
C13 C 0.5347(4) 0.7500(2) 0.39011(17) 0.0796(9) Uani 1 1 d . . .
H13 H 0.5449 0.8014 0.3482 0.096 Uiso 1 1 calc R . .
C14 C 0.6817(4) 0.7647(3) 0.4607(2) 0.1119(13) Uani 1 1 d . . .
H14A H 0.7040 0.8400 0.4899 0.168 Uiso 1 1 calc R . .
H14B H 0.7593 0.7485 0.4343 0.168 Uiso 1 1 calc R . .
H14C H 0.6748 0.7149 0.5026 0.168 Uiso 1 1 calc R . .
C15 C 0.4129(5) 0.7821(4) 0.4315(3) 0.1280(15) Uani 1 1 d . . .
H15A H 0.4420 0.8563 0.4626 0.192 Uiso 1 1 calc R . .
H15B H 0.3984 0.7314 0.4715 0.192 Uiso 1 1 calc R . .
H15C H 0.3219 0.7789 0.3862 0.192 Uiso 1 1 calc R . .
C16 C 0.2950(2) 0.92587(16) 0.09426(14) 0.0410(5) Uani 1 1 d . . .
C17 C 0.2686(2) 1.01651(18) 0.14731(15) 0.0481(5) Uani 1 1 d . . .
C18 C 0.2044(3) 1.09908(19) 0.10352(18) 0.0586(6) Uani 1 1 d . . .
H18 H 0.1847 1.1604 0.1362 0.070 Uiso 1 1 calc R . .
C19 C 0.1694(3) 1.0931(2) 0.01418(19) 0.0620(7) Uani 1 1 d . . .
H19 H 0.1289 1.1507 -0.0128 0.074 Uiso 1 1 calc R . .
C20 C 0.1941(3) 1.00210(19) -0.03580(17) 0.0549(6) Uani 1 1 d . . .
H20 H 0.1677 0.9979 -0.0966 0.066 Uiso 1 1 calc R . .
C21 C 0.2583(2) 0.91579(17) 0.00324(15) 0.0445(5) Uani 1 1 d . . .
C22 C 0.2806(3) 0.81352(19) -0.05228(15) 0.0516(6) Uani 1 1 d . . .
H22 H 0.3570 0.7786 -0.0145 0.062 Uiso 1 1 calc R . .
C23 C 0.1403(4) 0.7301(3) -0.0804(2) 0.0986(11) Uani 1 1 d . . .
H23A H 0.1564 0.6657 -0.1150 0.148 Uiso 1 1 calc R . .
H23B H 0.0608 0.7629 -0.1146 0.148 Uiso 1 1 calc R . .
H23C H 0.1147 0.7085 -0.0293 0.148 Uiso 1 1 calc R . .
C24 C 0.3371(4) 0.8404(3) -0.1293(2) 0.0956(11) Uani 1 1 d . . .
H24A H 0.3494 0.7728 -0.1616 0.143 Uiso 1 1 calc R . .
H24B H 0.4309 0.8880 -0.1083 0.143 Uiso 1 1 calc R . .
H24C H 0.2668 0.8775 -0.1669 0.143 Uiso 1 1 calc R . .
C25 C 0.3070(3) 1.0249(2) 0.24606(17) 0.0622(7) Uani 1 1 d . . .
H25 H 0.3057 0.9490 0.2608 0.075 Uiso 1 1 calc R . .
C26 C 0.4617(4) 1.0868(3) 0.2891(2) 0.1069(12) Uani 1 1 d . . .
H26A H 0.4827 1.0901 0.3517 0.160 Uiso 1 1 calc R . .
H26B H 0.4676 1.1609 0.2742 0.160 Uiso 1 1 calc R . .
H26C H 0.5331 1.0486 0.2688 0.160 Uiso 1 1 calc R . .
C27 C 0.1961(5) 1.0782(4) 0.2845(2) 0.1372(17) Uani 1 1 d . . .
H27A H 0.2255 1.0811 0.3472 0.206 Uiso 1 1 calc R . .
H27B H 0.0994 1.0351 0.2609 0.206 Uiso 1 1 calc R . .
H27C H 0.1930 1.1522 0.2699 0.206 Uiso 1 1 calc R . .
O1 O 0.9657(2) 0.53952(19) 0.28825(17) 0.1017(8) Uani 1 1 d . . .
C28 C 1.0895(4) 0.4876(4) 0.3169(3) 0.1383(18) Uani 1 1 d . . .
H28A H 1.1703 0.5410 0.3552 0.166 Uiso 1 1 calc R . .
H28B H 1.1217 0.4580 0.2670 0.166 Uiso 1 1 calc R . .
C29 C 1.0543(6) 0.4012(5) 0.3624(4) 0.178(3) Uani 1 1 d . . .
H29A H 1.1192 0.4129 0.4217 0.214 Uiso 1 1 calc R . .
H29B H 1.0664 0.3305 0.3330 0.214 Uiso 1 1 calc R . .
C30 C 0.8985(6) 0.4013(4) 0.3640(3) 0.1478(18) Uani 1 1 d . . .
H30A H 0.8380 0.3321 0.3329 0.177 Uiso 1 1 calc R . .
H30B H 0.8914 0.4103 0.4239 0.177 Uiso 1 1 calc R . .
C31 C 0.8513(4) 0.4914(4) 0.3222(4) 0.148(2) Uani 1 1 d . . .
H31A H 0.8292 0.5465 0.3638 0.178 Uiso 1 1 calc R . .
H31B H 0.7615 0.4663 0.2748 0.178 Uiso 1 1 calc R . .
C32 C 0.8666(11) 1.0558(14) 0.3978(10) 0.316(9) Uani 1 1 d DU A -1
H32A H 0.7919 1.0427 0.4282 0.474 Uiso 1 1 calc R A -1
H32B H 0.8204 1.0688 0.3393 0.474 Uiso 1 1 calc R A -1
H32C H 0.9369 1.1196 0.4284 0.474 Uiso 1 1 calc R A -1
C33 C 0.934(2) 0.9700(17) 0.3944(12) 0.214(7) Uani 0.50 1 d PDU A -1
H33 H 0.9122 0.9319 0.3378 0.256 Uiso 0.50 1 calc PR A -1
C34 C 1.0242(16) 0.9247(9) 0.4499(9) 0.193(3) Uani 1 1 d DU A -1
C35 C 1.112(2) 0.8731(17) 0.5132(18) 0.223(9) Uani 0.50 1 d PDU A -1
H35A H 1.1388 0.8193 0.4894 0.267 Uiso 0.50 1 calc PR A -1
C36 C 0.9576(12) 1.0151(14) 0.4646(11) 0.159(5) Uani 0.50 1 d PDU A -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Li1 H1C 96.4(8) . 1_655
O1 Li1 H1A 110.1(9) . 1_655
H1C Li1 H1A 52.7(9) 1_655 1_655
O1 Li1 B2 110.12(19) . .
H1C Li1 B2 147.2(10) 1_655 .
H1A Li1 B2 128.5(9) 1_655 .
O1 Li1 B1 117.03(19) . 1_655
H1C Li1 B1 29.3(5) 1_655 1_655
H1A Li1 B1 28.9(5) 1_655 1_655
B2 Li1 B1 132.8(2) . 1_655
O1 Li1 H1B 144.3(5) . 1_655
H1C Li1 H1B 50.7(9) 1_655 1_655
H1A Li1 H1B 42.0(9) 1_655 1_655
B2 Li1 H1B 105.6(5) . 1_655
B1 Li1 H1B 27.3(5) 1_655 1_655
O1 Li1 H2A 92.9(6) . .
H1C Li1 H2A 169.0(9) 1_655 .
H1A Li1 H2A 118.3(10) 1_655 .
B2 Li1 H2A 30.2(5) . .
B1 Li1 H2A 139.8(7) 1_655 .
H1B Li1 H2A 118.7(9) 1_655 .
O1 Li1 H2B 94.3(7) . .
H1C Li1 H2B 131.5(11) 1_655 .
H1A Li1 H2B 155.1(11) 1_655 .
B2 Li1 H2B 31.4(7) . .
B1 Li1 H2B 140.1(7) 1_655 .
H1B Li1 H2B 117.3(9) 1_655 .
H2A Li1 H2B 53.2(9) . .
O1 Li1 H2C 141.4(9) . .
H1C Li1 H2C 120.6(12) 1_655 .
H1A Li1 H2C 101.6(13) 1_655 .
B2 Li1 H2C 31.5(9) . .
B1 Li1 H2C 101.4(9) 1_655 .
H1B Li1 H2C 74.2(10) 1_655 .
H2A Li1 H2C 51.8(10) . .
H2B Li1 H2C 54.0(10) . .
C1 B1 Li1 166.0(2) . 1_455
C1 B1 H1A 113.6(17) . .
Li1 B1 H1A 60.8(17) 1_455 .
C1 B1 H1B 112.0(18) . .
Li1 B1 H1B 81.7(18) 1_455 .
H1A B1 H1B 94(2) . .
C1 B1 H1C 116.9(17) . .
Li1 B1 H1C 55.7(17) 1_455 .
H1A B1 H1C 102(2) . .
H1B B1 H1C 116(2) . .
C3 B2 Li1 176.1(2) . .
C3 B2 H2A 112.1(13) . .
Li1 B2 H2A 70.4(13) . .
C3 B2 H2B 114.1(12) . .
Li1 B2 H2B 67.0(12) . .
H2A B2 H2B 109.2(18) . .
C3 B2 H2C 112.8(14) . .
Li1 B2 H2C 63.4(14) . .
H2A B2 H2C 103.4(19) . .
H2B B2 H2C 104.4(18) . .
C1 N1 C2 109.96(16) . .
C1 N1 C16 128.21(16) . .
C2 N1 C16 121.81(16) . .
C1 N2 C3 112.48(15) . .
C1 N2 C4 124.87(15) . .
C3 N2 C4 122.61(16) . .
N1 C1 N2 104.41(16) . .
N1 C1 B1 126.72(18) . .
N2 C1 B1 128.87(18) . .
C3 C2 N1 109.85(17) . .
C3 C2 H2 125.1 . .
N1 C2 H2 125.1 . .
C2 C3 N2 103.31(17) . .
C2 C3 B2 130.60(19) . .
N2 C3 B2 126.07(18) . .
C5 C4 C9 123.14(19) . .
C5 C4 N2 117.95(19) . .
C9 C4 N2 118.83(18) . .
C6 C5 C4 116.8(2) . .
C6 C5 C13 120.4(2) . .
C4 C5 C13 122.7(2) . .
C7 C6 C5 121.6(2) . .
C7 C6 H6 119.2 . .
C5 C6 H6 119.2 . .
C6 C7 C8 120.3(2) . .
C6 C7 H7 119.8 . .
C8 C7 H7 119.8 . .
C7 C8 C9 121.4(2) . .
C7 C8 H8 119.3 . .
C9 C8 H8 119.3 . .
C8 C9 C4 116.7(2) . .
C8 C9 C10 120.0(2) . .
C4 C9 C10 123.32(18) . .
C9 C10 C11 112.1(2) . .
C9 C10 C12 111.7(2) . .
C11 C10 C12 109.5(2) . .
C9 C10 H10 107.8 . .
C11 C10 H10 107.8 . .
C12 C10 H10 107.8 . .
C10 C11 H11A 109.5 . .
C10 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C10 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C10 C12 H12A 109.5 . .
C10 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C10 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C5 C13 C14 112.9(3) . .
C5 C13 C15 110.9(3) . .
C14 C13 C15 109.4(3) . .
C5 C13 H13 107.8 . .
C14 C13 H13 107.8 . .
C15 C13 H13 107.8 . .
C13 C14 H14A 109.5 . .
C13 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C13 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C13 C15 H15A 109.5 . .
C13 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C13 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C21 C16 C17 123.32(19) . .
C21 C16 N1 117.72(18) . .
C17 C16 N1 118.72(19) . .
C18 C17 C16 116.1(2) . .
C18 C17 C25 121.5(2) . .
C16 C17 C25 122.4(2) . .
C19 C18 C17 122.3(2) . .
C19 C18 H18 118.8 . .
C17 C18 H18 118.8 . .
C20 C19 C18 120.0(2) . .
C20 C19 H19 120.0 . .
C18 C19 H19 120.0 . .
C19 C20 C21 121.1(2) . .
C19 C20 H20 119.5 . .
C21 C20 H20 119.5 . .
C16 C21 C20 117.2(2) . .
C16 C21 C22 121.84(19) . .
C20 C21 C22 121.0(2) . .
C23 C22 C24 112.0(2) . .
C23 C22 C21 110.5(2) . .
C24 C22 C21 113.3(2) . .
C23 C22 H22 106.9 . .
C24 C22 H22 106.9 . .
C21 C22 H22 106.9 . .
C22 C23 H23A 109.5 . .
C22 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C22 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C22 C24 H24A 109.5 . .
C22 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C22 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C17 C25 C27 112.9(2) . .
C17 C25 C26 111.7(2) . .
C27 C25 C26 109.6(3) . .
C17 C25 H25 107.5 . .
C27 C25 H25 107.5 . .
C26 C25 H25 107.5 . .
C25 C26 H26A 109.5 . .
C25 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C25 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C25 C27 H27A 109.5 . .
C25 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C25 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C28 O1 C31 107.8(2) . .
C28 O1 Li1 127.0(2) . .
C31 O1 Li1 125.1(2) . .
O1 C28 C29 109.6(3) . .
O1 C28 H28A 109.8 . .
C29 C28 H28A 109.8 . .
O1 C28 H28B 109.8 . .
C29 C28 H28B 109.8 . .
H28A C28 H28B 108.2 . .
C28 C29 C30 107.2(3) . .
C28 C29 H29A 110.3 . .
C30 C29 H29A 110.3 . .
C28 C29 H29B 110.3 . .
C30 C29 H29B 110.3 . .
H29A C29 H29B 108.5 . .
C31 C30 C29 105.8(3) . .
C31 C30 H30A 110.6 . .
C29 C30 H30A 110.6 . .
C31 C30 H30B 110.6 . .
C29 C30 H30B 110.6 . .
H30A C30 H30B 108.7 . .
C30 C31 O1 109.2(3) . .
C30 C31 H31A 109.8 . .
O1 C31 H31A 109.8 . .
C30 C31 H31B 109.8 . .
O1 C31 H31B 109.8 . .
H31A C31 H31B 108.3 . .
C34 C33 C32 135.5(18) . .
C34 C33 H33 112.3 . .
C32 C33 H33 112.3 . .
C33 C34 C36 51.6(11) . .
C33 C34 C35 175.2(13) . .
C36 C34 C35 126.3(15) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Li1 O1 1.944(4) .
Li1 H1C 1.91(3) 1_655
Li1 H1A 2.01(3) 1_655
Li1 B2 2.189(5) .
Li1 B1 2.306(4) 1_655
Li1 H1B 2.41(3) 1_655
Li1 H2A 2.10(3) .
Li1 H2B 2.04(2) .
Li1 H2C 1.96(3) .
B1 C1 1.593(3) .
B1 Li1 2.306(4) 1_455
B1 H1A 1.115(18) .
B1 H1B 1.119(18) .
B1 H1C 1.133(18) .
B2 C3 1.591(3) .
B2 H2A 1.121(16) .
B2 H2B 1.15(2) .
B2 H2C 1.15(3) .
N1 C1 1.347(2) .
N1 C2 1.384(2) .
N1 C16 1.446(2) .
N2 C1 1.357(2) .
N2 C3 1.409(2) .
N2 C4 1.441(2) .
C2 C3 1.341(3) .
C2 H2 0.9300 .
C4 C5 1.395(3) .
C4 C9 1.397(3) .
C5 C6 1.391(3) .
C5 C13 1.512(4) .
C6 C7 1.366(4) .
C6 H6 0.9300 .
C7 C8 1.370(4) .
C7 H7 0.9300 .
C8 C9 1.395(3) .
C8 H8 0.9300 .
C9 C10 1.511(3) .
C10 C11 1.521(3) .
C10 C12 1.526(4) .
C10 H10 0.9800 .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C13 C14 1.520(4) .
C13 C15 1.527(5) .
C13 H13 0.9800 .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C16 C21 1.389(3) .
C16 C17 1.404(3) .
C17 C18 1.392(3) .
C17 C25 1.510(3) .
C18 C19 1.367(4) .
C18 H18 0.9300 .
C19 C20 1.374(3) .
C19 H19 0.9300 .
C20 C21 1.397(3) .
C20 H20 0.9300 .
C21 C22 1.518(3) .
C22 C23 1.510(3) .
C22 C24 1.510(3) .
C22 H22 0.9800 .
C23 H23A 0.9600 .
C23 H23B 0.9600 .
C23 H23C 0.9600 .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
C25 C27 1.511(4) .
C25 C26 1.513(4) .
C25 H25 0.9800 .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
C27 H27A 0.9600 .
C27 H27B 0.9600 .
C27 H27C 0.9600 .
O1 C28 1.385(3) .
O1 C31 1.423(3) .
C28 C29 1.400(5) .
C28 H28A 0.9700 .
C28 H28B 0.9700 .
C29 C30 1.472(6) .
C29 H29A 0.9700 .
C29 H29B 0.9700 .
C30 C31 1.402(5) .
C30 H30A 0.9700 .
C30 H30B 0.9700 .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C32 C33 1.289(16) .
C32 H32A 0.9600 .
C32 H32B 0.9600 .
C32 H32C 0.9600 .
C33 C34 1.275(15) .
C33 H33 0.9300 .
C34 C36 1.357(14) .
C34 C35 1.386(15) .
C35 H35A 0.8200 .
