#------------------------------------------------------------------------------
#$Date: 2016-03-21 17:15:20 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178775 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/29/4102940.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_4102940
loop_
_publ_author_name
'Kyoko Nozaki'
'Yoshitaka Aramaki'
'Makoto Yamashita'
'Shau-Hua Ueng'
'Max Malacria'
'Emmanuel Lacôte'
'Dennis P. Curran'
_publ_section_title
;
 Boryltrihydroborate: Synthesis, Structure, and Reactivity as a Reductant
 in Ionic, Organometallic, and Radical Reactions
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11449
_journal_page_last               11451
_journal_paper_doi               10.1021/ja105277u
_journal_volume                  132
_journal_year                    2010
_chemical_formula_sum            'C68 H110 B4 Li2 N4 O4'
_chemical_formula_weight         1104.72
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000
_cell_angle_beta                 94.996(2)
_cell_angle_gamma                90.000
_cell_formula_units_Z            2
_cell_length_a                   12.813(7)
_cell_length_b                   19.418(11)
_cell_length_c                   13.857(7)
_cell_measurement_reflns_used    10996
_cell_measurement_temperature    103.1500
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      3.0863
_cell_volume                     3435(3)
_computing_cell_refinement       'RIGAKU CrystalClear'
_computing_data_collection       'RIGAKU CrystalClear'
_computing_data_reduction        'RIGAKU CrystalClear'
_computing_molecular_graphics    ORTEP-III
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-97
_diffrn_ambient_temperature      103(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'RIGAKU/MSC Meacury CCD'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0542
_diffrn_reflns_av_sigmaI/netI    0.0590
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            21835
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.09
_exptl_absorpt_coefficient_mu    0.063
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.068
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.914
_refine_diff_density_min         -0.605
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     427
_refine_ls_number_reflns         5876
_refine_ls_number_restraints     204
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0878
_refine_ls_R_factor_gt           0.0760
_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)+(0.1046P)²+2.6313P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2006
_refine_ls_wR_factor_ref         0.2123
_reflns_number_gt                4978
_reflns_number_total             5876
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja105277u_si_001.cif
_cod_data_source_block           bbh3
_cod_database_code               4102940
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.52506(19) 0.61815(13) 0.70355(19) 0.0187(5) Uani 1 1 d . . .
B2 B 0.5313(2) 0.57416(14) 0.5982(2) 0.0234(6) Uani 1 1 d . . .
N1 N 0.60181(15) 0.62239(10) 0.78692(14) 0.0235(5) Uani 1 1 d . . .
C1 C 0.5627(2) 0.66280(15) 0.85924(19) 0.0341(6) Uani 1 1 d . . .
H4 H 0.5983 0.6722 0.9209 0.041 Uiso 1 1 calc R . .
C2 C 0.46743(19) 0.68613(14) 0.82823(18) 0.0296(6) Uani 1 1 d . . .
H5 H 0.4249 0.7151 0.8638 0.036 Uiso 1 1 calc R . .
N2 N 0.44085(14) 0.66086(10) 0.73471(13) 0.0203(4) Uani 1 1 d . . .
C3 C 0.70744(17) 0.59677(13) 0.80185(17) 0.0245(5) Uani 1 1 d . . .
C4 C 0.78828(19) 0.63176(13) 0.75903(18) 0.0275(6) Uani 1 1 d . . .
C5 C 0.89080(19) 0.60883(15) 0.7807(2) 0.0338(6) Uani 1 1 d . . .
H6 H 0.9463 0.6318 0.7528 0.041 Uiso 1 1 calc R . .
C6 C 0.9136(2) 0.55357(16) 0.8418(2) 0.0379(7) Uani 1 1 d . . .
H7 H 0.9842 0.5394 0.8565 0.046 Uiso 1 1 calc R . .
C7 C 0.8328(2) 0.51892(16) 0.8816(2) 0.0368(7) Uani 1 1 d . . .
H8 H 0.8486 0.4804 0.9226 0.044 Uiso 1 1 calc R . .
C8 C 0.72867(19) 0.53969(14) 0.86228(18) 0.0286(6) Uani 1 1 d . . .
C9 C 0.7652(2) 0.69397(14) 0.6939(2) 0.0334(6) Uani 1 1 d . . .
H36 H 0.6970 0.6851 0.6552 0.040 Uiso 1 1 calc R . .
C10 C 0.8469(2) 0.70688(16) 0.6222(2) 0.0423(7) Uani 1 1 d . . .
H9 H 0.8219 0.7430 0.5765 0.063 Uiso 1 1 calc R . .
H10 H 0.8586 0.6644 0.5866 0.063 Uiso 1 1 calc R . .
H11 H 0.9128 0.7216 0.6575 0.063 Uiso 1 1 calc R . .
C11 C 0.7514(3) 0.75871(17) 0.7533(3) 0.0557(9) Uani 1 1 d . . .
H12 H 0.8169 0.7689 0.7927 0.084 Uiso 1 1 calc R . .
H13 H 0.6952 0.7515 0.7959 0.084 Uiso 1 1 calc R . .
H14 H 0.7334 0.7975 0.7098 0.084 Uiso 1 1 calc R . .
C12 C 0.6429(2) 0.50125(15) 0.9086(2) 0.0356(6) Uani 1 1 d . . .
H37 H 0.5741 0.5169 0.8764 0.043 Uiso 1 1 calc R . .
C13 C 0.6500(2) 0.42354(16) 0.8945(2) 0.0455(8) Uani 1 1 d . . .
H15 H 0.6486 0.4131 0.8252 0.068 Uiso 1 1 calc R . .
H16 H 0.5905 0.4011 0.9215 0.068 Uiso 1 1 calc R . .
H17 H 0.7155 0.4064 0.9278 0.068 Uiso 1 1 calc R . .
C14 C 0.6447(2) 0.51926(19) 1.0170(2) 0.0471(8) Uani 1 1 d . . .
H18 H 0.7145 0.5097 1.0489 0.071 Uiso 1 1 calc R . .
H19 H 0.5925 0.4913 1.0468 0.071 Uiso 1 1 calc R . .
H20 H 0.6283 0.5682 1.0241 0.071 Uiso 1 1 calc R . .
C15 C 0.34779(18) 0.68494(12) 0.67965(17) 0.0231(5) Uani 1 1 d . . .
C16 C 0.25079(19) 0.65360(14) 0.69186(19) 0.0301(6) Uani 1 1 d . . .
C17 C 0.1622(2) 0.67642(16) 0.6352(2) 0.0402(7) Uani 1 1 d . . .
H21 H 0.0965 0.6551 0.6418 0.048 Uiso 1 1 calc R . .
C18 C 0.1685(2) 0.72961(17) 0.5695(2) 0.0458(8) Uani 1 1 d . . .
H22 H 0.1077 0.7441 0.5307 0.055 Uiso 1 1 calc R . .
C19 C 0.2642(2) 0.76180(16) 0.5604(2) 0.0401(7) Uani 1 1 d . . .
H23 H 0.2677 0.7991 0.5165 0.048 Uiso 1 1 calc R . .
C20 C 0.35578(19) 0.74013(13) 0.61497(19) 0.0284(6) Uani 1 1 d . . .
C21 C 0.23990(19) 0.59819(14) 0.76736(19) 0.0324(6) Uani 1 1 d . . .
H38 H 0.3116 0.5806 0.7886 0.039 Uiso 1 1 calc R . .
C22 C 0.1743(2) 0.53775(16) 0.7269(2) 0.0401(7) Uani 1 1 d . . .
H24 H 0.1029 0.5535 0.7075 0.060 Uiso 1 1 calc R . .
H25 H 0.1724 0.5021 0.7768 0.060 Uiso 1 1 calc R . .
H26 H 0.2055 0.5188 0.6705 0.060 Uiso 1 1 calc R . .
C23 C 0.1931(2) 0.62881(15) 0.8564(2) 0.0376(7) Uani 1 1 d . . .
H27 H 0.2398 0.6648 0.8849 0.056 Uiso 1 1 calc R . .
H28 H 0.1855 0.5924 0.9043 0.056 Uiso 1 1 calc R . .
H29 H 0.1243 0.6487 0.8367 0.056 Uiso 1 1 calc R . .
C24 C 0.4592(2) 0.77635(15) 0.6033(2) 0.0394(7) Uani 1 1 d . . .
H39 H 0.5123 0.7568 0.6530 0.047 Uiso 1 1 calc R . .
C25 C 0.4525(4) 0.85338(19) 0.6223(3) 0.0713(11) Uani 1 1 d . . .
H30 H 0.4018 0.8743 0.5739 0.107 Uiso 1 1 calc R . .
H31 H 0.5215 0.8744 0.6181 0.107 Uiso 1 1 calc R . .
H32 H 0.4297 0.8610 0.6872 0.107 Uiso 1 1 calc R . .
C26 C 0.4974(3) 0.76208(19) 0.5044(3) 0.0566(9) Uani 1 1 d . . .
H33 H 0.4504 0.7844 0.4542 0.085 Uiso 1 1 calc R . .
H34 H 0.4978 0.7123 0.4929 0.085 Uiso 1 1 calc R . .
H35 H 0.5684 0.7803 0.5023 0.085 Uiso 1 1 calc R . .
Li1 Li 0.6083(3) 0.5094(2) 0.4711(3) 0.0281(9) Uani 1 1 d . . .
O1 O 0.74175(13) 0.46671(9) 0.52385(13) 0.0314(4) Uani 1 1 d . . .
C27 C 0.8339(3) 0.50562(16) 0.5517(3) 0.0513(8) Uani 1 1 d . . .
H40 H 0.8220 0.5377 0.6052 0.062 Uiso 1 1 calc R . .
H41 H 0.8563 0.5324 0.4963 0.062 Uiso 1 1 calc R . .
C28 C 0.9143(3) 0.45172(18) 0.5841(3) 0.0568(9) Uani 1 1 d . . .
H42 H 0.9451 0.4305 0.5281 0.068 Uiso 1 1 calc R . .
H43 H 0.9711 0.4714 0.6287 0.068 Uiso 1 1 calc R . .
C29 C 0.8509(3) 0.40113(19) 0.6346(3) 0.0563(9) Uani 1 1 d . . .
H44 H 0.8522 0.4120 0.7045 0.068 Uiso 1 1 calc R . .
H45 H 0.8777 0.3538 0.6271 0.068 Uiso 1 1 calc R . .
C30 C 0.7404(2) 0.40845(18) 0.5851(2) 0.0490(8) Uani 1 1 d . . .
H46 H 0.7207 0.3667 0.5467 0.059 Uiso 1 1 calc R . .
H47 H 0.6893 0.4151 0.6339 0.059 Uiso 1 1 calc R . .
O2 O 0.64893(16) 0.57099(10) 0.36657(13) 0.0391(5) Uani 1 1 d DU . .
C31 C 0.5783(8) 0.5761(5) 0.2784(8) 0.0523(13) Uani 0.503(7) 1 d PDU A 1
H48 H 0.5063 0.5876 0.2937 0.063 Uiso 0.503(7) 1 calc PR A 1
H49 H 0.5765 0.5323 0.2417 0.063 Uiso 0.503(7) 1 calc PR A 1
C32 C 0.6244(6) 0.6338(4) 0.2209(5) 0.0564(12) Uani 0.503(7) 1 d PDU A 1
H50 H 0.6730 0.6158 0.1752 0.068 Uiso 0.503(7) 1 calc PR A 1
H51 H 0.5689 0.6613 0.1848 0.068 Uiso 0.503(7) 1 calc PR A 1
C33 C 0.6820(8) 0.6754(5) 0.3016(7) 0.0625(13) Uani 0.503(7) 1 d PDU A 1
H52 H 0.6353 0.7120 0.3229 0.075 Uiso 0.503(7) 1 calc PR A 1
H53 H 0.7439 0.6978 0.2772 0.075 Uiso 0.503(7) 1 calc PR A 1
C34 C 0.7174(12) 0.6284(6) 0.3884(10) 0.0530(13) Uani 0.503(7) 1 d PDU A 1
H54 H 0.7920 0.6152 0.3887 0.064 Uiso 0.503(7) 1 calc PR A 1
H55 H 0.7049 0.6500 0.4511 0.064 Uiso 0.503(7) 1 calc PR A 1
C35 C 0.5998(8) 0.5768(5) 0.2715(8) 0.0503(13) Uani 0.497(7) 1 d PDU A 2
H56 H 0.5416 0.5434 0.2610 0.060 Uiso 0.497(7) 1 calc PR A 2
H57 H 0.6507 0.5683 0.2230 0.060 Uiso 0.497(7) 1 calc PR A 2
C36 C 0.5586(6) 0.6505(4) 0.2636(6) 0.0614(12) Uani 0.497(7) 1 d PDU A 2
H58 H 0.5390 0.6640 0.1956 0.074 Uiso 0.497(7) 1 calc PR A 2
H59 H 0.4982 0.6577 0.3025 0.074 Uiso 0.497(7) 1 calc PR A 2
C37 C 0.6523(7) 0.6869(5) 0.3047(7) 0.0585(13) Uani 0.497(7) 1 d PDU A 2
H60 H 0.6332 0.7295 0.3383 0.070 Uiso 0.497(7) 1 calc PR A 2
H61 H 0.6985 0.6990 0.2536 0.070 Uiso 0.497(7) 1 calc PR A 2
C38 C 0.7061(12) 0.6347(6) 0.3768(10) 0.0520(13) Uani 0.497(7) 1 d PDU A 2
H62 H 0.7797 0.6275 0.3626 0.062 Uiso 0.497(7) 1 calc PR A 2
H63 H 0.7058 0.6522 0.4438 0.062 Uiso 0.497(7) 1 calc PR A 2
H1 H 0.539(2) 0.5163(15) 0.611(2) 0.032(7) Uiso 1 1 d . . .
H2 H 0.604(2) 0.5921(16) 0.559(2) 0.046(9) Uiso 1 1 d . . .
H3 H 0.462(2) 0.5829(14) 0.541(2) 0.034(7) 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 0.0033 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
N1 B1 N2 101.52(19) . .
N1 B1 B2 129.2(2) . .
N2 B1 B2 129.3(2) . .
B1 B2 Li1 158.6(2) . .
B1 B2 Li1 124.15(19) . 3_666
Li1 B2 Li1 73.38(17) . 3_666
B1 B2 H1 111.5(14) . .
Li1 B2 H1 64.9(14) . .
Li1 B2 H1 58.5(14) 3_666 .
B1 B2 H2 110.5(16) . .
Li1 B2 H2 55.3(15) . .
Li1 B2 H2 125.1(15) 3_666 .
H1 B2 H2 108(2) . .
B1 B2 H3 115.1(14) . .
Li1 B2 H3 85.3(14) . .
Li1 B2 H3 50.0(14) 3_666 .
H1 B2 H3 108(2) . .
H2 B2 H3 104(2) . .
C1 N1 C3 118.80(19) . .
C1 N1 B1 110.0(2) . .
C3 N1 B1 131.09(19) . .
C2 C1 N1 109.5(2) . .
C2 C1 H4 125.3 . .
N1 C1 H4 125.3 . .
C1 C2 N2 108.7(2) . .
C1 C2 H5 125.7 . .
N2 C2 H5 125.7 . .
C2 N2 C15 120.09(19) . .
C2 N2 B1 110.33(19) . .
C15 N2 B1 129.06(19) . .
C8 C3 C4 121.3(2) . .
C8 C3 N1 119.3(2) . .
C4 C3 N1 119.2(2) . .
C5 C4 C3 117.9(2) . .
C5 C4 C9 120.8(2) . .
C3 C4 C9 121.3(2) . .
C6 C5 C4 121.7(3) . .
C6 C5 H6 119.2 . .
C4 C5 H6 119.2 . .
C5 C6 C7 119.6(2) . .
C5 C6 H7 120.2 . .
C7 C6 H7 120.2 . .
C6 C7 C8 121.1(3) . .
C6 C7 H8 119.4 . .
C8 C7 H8 119.4 . .
C7 C8 C3 118.4(2) . .
C7 C8 C12 119.5(2) . .
C3 C8 C12 122.1(2) . .
C11 C9 C4 111.1(2) . .
C11 C9 C10 109.6(2) . .
C4 C9 C10 114.0(2) . .
C11 C9 H36 107.3 . .
C4 C9 H36 107.3 . .
C10 C9 H36 107.3 . .
C9 C10 H9 109.5 . .
C9 C10 H10 109.5 . .
H9 C10 H10 109.5 . .
C9 C10 H11 109.5 . .
H9 C10 H11 109.5 . .
H10 C10 H11 109.5 . .
C9 C11 H12 109.5 . .
C9 C11 H13 109.5 . .
H12 C11 H13 109.5 . .
C9 C11 H14 109.5 . .
H12 C11 H14 109.5 . .
H13 C11 H14 109.5 . .
C8 C12 C13 112.3(2) . .
C8 C12 C14 110.5(2) . .
C13 C12 C14 110.7(2) . .
C8 C12 H37 107.7 . .
C13 C12 H37 107.7 . .
C14 C12 H37 107.7 . .
C12 C13 H15 109.5 . .
C12 C13 H16 109.5 . .
H15 C13 H16 109.5 . .
C12 C13 H17 109.5 . .
H15 C13 H17 109.5 . .
H16 C13 H17 109.5 . .
C12 C14 H18 109.5 . .
C12 C14 H19 109.5 . .
H18 C14 H19 109.5 . .
C12 C14 H20 109.5 . .
H18 C14 H20 109.5 . .
H19 C14 H20 109.5 . .
C20 C15 C16 121.3(2) . .
C20 C15 N2 118.9(2) . .
C16 C15 N2 119.8(2) . .
C17 C16 C15 118.6(2) . .
C17 C16 C21 119.7(2) . .
C15 C16 C21 121.7(2) . .
C18 C17 C16 121.1(3) . .
C18 C17 H21 119.5 . .
C16 C17 H21 119.5 . .
C17 C18 C19 119.8(3) . .
C17 C18 H22 120.1 . .
C19 C18 H22 120.1 . .
C18 C19 C20 121.2(3) . .
C18 C19 H23 119.4 . .
C20 C19 H23 119.4 . .
C19 C20 C15 117.9(2) . .
C19 C20 C24 119.9(2) . .
C15 C20 C24 122.2(2) . .
C16 C21 C22 112.0(2) . .
C16 C21 C23 110.2(2) . .
C22 C21 C23 110.6(2) . .
C16 C21 H38 108.0 . .
C22 C21 H38 108.0 . .
C23 C21 H38 108.0 . .
C21 C22 H24 109.5 . .
C21 C22 H25 109.5 . .
H24 C22 H25 109.5 . .
C21 C22 H26 109.5 . .
H24 C22 H26 109.5 . .
H25 C22 H26 109.5 . .
C21 C23 H27 109.5 . .
C21 C23 H28 109.5 . .
H27 C23 H28 109.5 . .
C21 C23 H29 109.5 . .
H27 C23 H29 109.5 . .
H28 C23 H29 109.5 . .
C20 C24 C26 111.3(2) . .
C20 C24 C25 111.9(3) . .
C26 C24 C25 111.2(3) . .
C20 C24 H39 107.4 . .
C26 C24 H39 107.4 . .
C25 C24 H39 107.4 . .
C24 C25 H30 109.5 . .
C24 C25 H31 109.5 . .
H30 C25 H31 109.5 . .
C24 C25 H32 109.5 . .
H30 C25 H32 109.5 . .
H31 C25 H32 109.5 . .
C24 C26 H33 109.5 . .
C24 C26 H34 109.5 . .
H33 C26 H34 109.5 . .
C24 C26 H35 109.5 . .
H33 C26 H35 109.5 . .
H34 C26 H35 109.5 . .
O1 Li1 O2 104.4(2) . .
O1 Li1 B2 109.86(19) . .
O2 Li1 B2 111.4(2) . .
O1 Li1 B2 115.4(2) . 3_666
O2 Li1 B2 109.24(19) . 3_666
B2 Li1 B2 106.62(17) . 3_666
O1 Li1 Li1 130.1(3) . 3_666
O2 Li1 Li1 125.5(3) . 3_666
B2 Li1 Li1 54.88(15) . 3_666
B2 Li1 Li1 51.74(14) 3_666 3_666
O1 Li1 H1 95.9(8) . .
O2 Li1 H1 139.2(8) . .
B2 Li1 H1 27.8(7) . .
B2 Li1 H1 92.6(7) 3_666 .
Li1 Li1 H1 46.7(7) 3_666 .
O1 Li1 H2 100.4(9) . .
O2 Li1 H2 89.1(9) . .
B2 Li1 H2 28.4(9) . .
B2 Li1 H2 132.8(9) 3_666 .
Li1 Li1 H2 81.9(9) 3_666 .
H1 Li1 H2 52.2(11) . .
C30 O1 C27 108.3(2) . .
C30 O1 Li1 120.1(2) . .
C27 O1 Li1 123.0(2) . .
O1 C27 C28 103.9(2) . .
O1 C27 H40 111.0 . .
C28 C27 H40 111.0 . .
O1 C27 H41 111.0 . .
C28 C27 H41 111.0 . .
H40 C27 H41 109.0 . .
C29 C28 C27 102.2(3) . .
C29 C28 H42 111.3 . .
C27 C28 H42 111.3 . .
C29 C28 H43 111.3 . .
C27 C28 H43 111.3 . .
H42 C28 H43 109.2 . .
C28 C29 C30 104.5(3) . .
C28 C29 H44 110.8 . .
C30 C29 H44 110.8 . .
C28 C29 H45 110.8 . .
C30 C29 H45 110.8 . .
H44 C29 H45 108.9 . .
O1 C30 C29 106.6(2) . .
O1 C30 H46 110.4 . .
C29 C30 H46 110.4 . .
O1 C30 H47 110.4 . .
C29 C30 H47 110.4 . .
H46 C30 H47 108.6 . .
C35 O2 C34 110.4(6) . .
C35 O2 C38 101.8(6) . .
C34 O2 C31 116.6(5) . .
C38 O2 C31 107.3(5) . .
C35 O2 Li1 127.3(4) . .
C34 O2 Li1 120.6(5) . .
C38 O2 Li1 127.6(6) . .
C31 O2 Li1 118.0(4) . .
O2 C31 C32 104.3(6) . .
O2 C31 H48 110.9 . .
C32 C31 H48 110.9 . .
O2 C31 H49 110.9 . .
C32 C31 H49 110.9 . .
H48 C31 H49 108.9 . .
C33 C32 C31 101.1(7) . .
C33 C32 H50 111.6 . .
C31 C32 H50 111.6 . .
C33 C32 H51 111.6 . .
C31 C32 H51 111.6 . .
H50 C32 H51 109.4 . .
C32 C33 C34 110.5(8) . .
C32 C33 H52 109.6 . .
C34 C33 H52 109.6 . .
C32 C33 H53 109.6 . .
C34 C33 H53 109.6 . .
H52 C33 H53 108.1 . .
O2 C34 C33 99.3(7) . .
O2 C34 H54 111.9 . .
C33 C34 H54 111.9 . .
O2 C34 H55 111.9 . .
C33 C34 H55 111.9 . .
H54 C34 H55 109.6 . .
O2 C35 C36 105.4(7) . .
O2 C35 H56 110.7 . .
C36 C35 H56 110.7 . .
O2 C35 H57 110.7 . .
C36 C35 H57 110.7 . .
H56 C35 H57 108.8 . .
C37 C36 C35 99.1(7) . .
C37 C36 H58 112.0 . .
C35 C36 H58 112.0 . .
C37 C36 H59 112.0 . .
C35 C36 H59 112.0 . .
H58 C36 H59 109.6 . .
C36 C37 C38 103.9(8) . .
C36 C37 H60 111.0 . .
C38 C37 H60 111.0 . .
C36 C37 H61 111.0 . .
C38 C37 H61 111.0 . .
H60 C37 H61 109.0 . .
O2 C38 C37 107.8(8) . .
O2 C38 H62 110.1 . .
C37 C38 H62 110.1 . .
O2 C38 H63 110.1 . .
C37 C38 H63 110.1 . .
H62 C38 H63 108.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
B1 N1 1.453(3) .
B1 N2 1.456(3) .
B1 B2 1.699(4) .
B2 Li1 2.441(5) .
B2 Li1 2.542(5) 3_666
B2 H1 1.14(3) .
B2 H2 1.17(3) .
B2 H3 1.15(3) .
N1 C1 1.400(3) .
N1 C3 1.440(3) .
C1 C2 1.337(4) .
C1 H4 0.9500 .
C2 N2 1.400(3) .
C2 H5 0.9500 .
N2 C15 1.437(3) .
C3 C8 1.401(4) .
C3 C4 1.412(4) .
C4 C5 1.395(4) .
C4 C9 1.522(4) .
C5 C6 1.382(4) .
C5 H6 0.9500 .
C6 C7 1.389(4) .
C6 H7 0.9500 .
C7 C8 1.397(4) .
C7 H8 0.9500 .
C8 C12 1.517(4) .
C9 C11 1.522(4) .
C9 C10 1.526(4) .
C9 H36 1.0000 .
C10 H9 0.9800 .
C10 H10 0.9800 .
C10 H11 0.9800 .
C11 H12 0.9800 .
C11 H13 0.9800 .
C11 H14 0.9800 .
C12 C13 1.525(4) .
C12 C14 1.540(4) .
C12 H37 1.0000 .
C13 H15 0.9800 .
C13 H16 0.9800 .
C13 H17 0.9800 .
C14 H18 0.9800 .
C14 H19 0.9800 .
C14 H20 0.9800 .
C15 C20 1.406(4) .
C15 C16 1.407(4) .
C16 C17 1.395(4) .
C16 C21 1.516(4) .
C17 C18 1.384(4) .
C17 H21 0.9500 .
C18 C19 1.392(4) .
C18 H22 0.9500 .
C19 C20 1.404(4) .
C19 H23 0.9500 .
C20 C24 1.521(4) .
C21 C22 1.521(4) .
C21 C23 1.537(4) .
C21 H38 1.0000 .
C22 H24 0.9800 .
C22 H25 0.9800 .
C22 H26 0.9800 .
C23 H27 0.9800 .
C23 H28 0.9800 .
C23 H29 0.9800 .
C24 C26 1.521(5) .
C24 C25 1.522(5) .
C24 H39 1.0000 .
C25 H30 0.9800 .
C25 H31 0.9800 .
C25 H32 0.9800 .
C26 H33 0.9800 .
C26 H34 0.9800 .
C26 H35 0.9800 .
Li1 O1 1.982(5) .
Li1 O2 1.982(5) .
Li1 B2 2.542(5) 3_666
Li1 Li1 2.978(8) 3_666
Li1 H1 2.21(3) .
Li1 H2 2.02(3) .
O1 C30 1.415(4) .
O1 C27 1.426(3) .
C27 C28 1.510(5) .
C27 H40 0.9900 .
C27 H41 0.9900 .
C28 C29 1.487(5) .
C28 H42 0.9900 .
C28 H43 0.9900 .
C29 C30 1.525(4) .
C29 H44 0.9900 .
C29 H45 0.9900 .
C30 H46 0.9900 .
C30 H47 0.9900 .
O2 C35 1.414(11) .
O2 C34 1.434(12) .
O2 C38 1.439(12) .
O2 C31 1.460(10) .
C31 C32 1.523(8) .
C31 H48 0.9900 .
C31 H49 0.9900 .
C32 C33 1.517(8) .
C32 H50 0.9900 .
C32 H51 0.9900 .
C33 C34 1.547(8) .
C33 H52 0.9900 .
C33 H53 0.9900 .
C34 H54 0.9900 .
C34 H55 0.9900 .
C35 C36 1.526(9) .
C35 H56 0.9900 .
C35 H57 0.9900 .
C36 C37 1.464(8) .
C36 H58 0.9900 .
C36 H59 0.9900 .
C37 C38 1.543(8) .
C37 H60 0.9900 .
C37 H61 0.9900 .
C38 H62 0.9900 .
C38 H63 0.9900 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N1 B1 B2 Li1 -14.4(7) . .
N2 B1 B2 Li1 166.5(5) . .
N1 B1 B2 Li1 127.2(3) . 3_666
N2 B1 B2 Li1 -51.9(3) . 3_666
N2 B1 N1 C1 1.2(3) . .
B2 B1 N1 C1 -178.1(2) . .
N2 B1 N1 C3 -174.1(2) . .
B2 B1 N1 C3 6.6(4) . .
C3 N1 C1 C2 174.8(2) . .
B1 N1 C1 C2 -1.2(3) . .
N1 C1 C2 N2 0.7(3) . .
C1 C2 N2 C15 -172.4(2) . .
C1 C2 N2 B1 0.1(3) . .
N1 B1 N2 C2 -0.8(2) . .
B2 B1 N2 C2 178.5(2) . .
N1 B1 N2 C15 170.8(2) . .
B2 B1 N2 C15 -9.9(4) . .
C1 N1 C3 C8 78.1(3) . .
B1 N1 C3 C8 -106.9(3) . .
C1 N1 C3 C4 -98.8(3) . .
B1 N1 C3 C4 76.2(3) . .
C8 C3 C4 C5 -1.6(4) . .
N1 C3 C4 C5 175.3(2) . .
C8 C3 C4 C9 -179.7(2) . .
N1 C3 C4 C9 -2.8(3) . .
C3 C4 C5 C6 0.2(4) . .
C9 C4 C5 C6 178.2(3) . .
C4 C5 C6 C7 1.2(4) . .
C5 C6 C7 C8 -1.1(4) . .
C6 C7 C8 C3 -0.2(4) . .
C6 C7 C8 C12 -178.9(3) . .
C4 C3 C8 C7 1.6(4) . .
N1 C3 C8 C7 -175.2(2) . .
C4 C3 C8 C12 -179.7(2) . .
N1 C3 C8 C12 3.4(4) . .
C5 C4 C9 C11 -98.1(3) . .
C3 C4 C9 C11 79.8(3) . .
C5 C4 C9 C10 26.3(4) . .
C3 C4 C9 C10 -155.7(2) . .
C7 C8 C12 C13 -50.3(3) . .
C3 C8 C12 C13 131.1(3) . .
C7 C8 C12 C14 73.8(3) . .
C3 C8 C12 C14 -104.8(3) . .
C2 N2 C15 C20 94.2(3) . .
B1 N2 C15 C20 -76.7(3) . .
C2 N2 C15 C16 -85.2(3) . .
B1 N2 C15 C16 103.9(3) . .
C20 C15 C16 C17 2.7(4) . .
N2 C15 C16 C17 -177.9(2) . .
C20 C15 C16 C21 -174.8(2) . .
N2 C15 C16 C21 4.6(4) . .
C15 C16 C17 C18 -1.2(5) . .
C21 C16 C17 C18 176.3(3) . .
C16 C17 C18 C19 -1.0(5) . .
C17 C18 C19 C20 1.7(5) . .
C18 C19 C20 C15 -0.3(4) . .
C18 C19 C20 C24 180.0(3) . .
C16 C15 C20 C19 -2.0(4) . .
N2 C15 C20 C19 178.6(2) . .
C16 C15 C20 C24 177.8(2) . .
N2 C15 C20 C24 -1.6(4) . .
C17 C16 C21 C22 47.6(4) . .
C15 C16 C21 C22 -135.0(3) . .
C17 C16 C21 C23 -76.0(3) . .
C15 C16 C21 C23 101.4(3) . .
C19 C20 C24 C26 -68.7(4) . .
C15 C20 C24 C26 111.5(3) . .
C19 C20 C24 C25 56.4(4) . .
C15 C20 C24 C25 -123.3(3) . .
B1 B2 Li1 O1 21.9(7) . .
Li1 B2 Li1 O1 -125.7(3) 3_666 .
B1 B2 Li1 O2 -93.3(6) . .
Li1 B2 Li1 O2 119.1(3) 3_666 .
B1 B2 Li1 B2 147.6(5) . 3_666
Li1 B2 Li1 B2 0.0 3_666 3_666
B1 B2 Li1 Li1 147.6(5) . 3_666
O2 Li1 O1 C30 -165.9(2) . .
B2 Li1 O1 C30 74.5(3) . .
B2 Li1 O1 C30 -46.0(3) 3_666 .
Li1 Li1 O1 C30 14.2(4) 3_666 .
O2 Li1 O1 C27 50.1(3) . .
B2 Li1 O1 C27 -69.5(3) . .
B2 Li1 O1 C27 170.0(2) 3_666 .
Li1 Li1 O1 C27 -129.8(3) 3_666 .
C30 O1 C27 C28 33.9(4) . .
Li1 O1 C27 C28 -178.5(3) . .
O1 C27 C28 C29 -38.1(4) . .
C27 C28 C29 C30 28.1(4) . .
C27 O1 C30 C29 -15.7(4) . .
Li1 O1 C30 C29 -164.4(3) . .
C28 C29 C30 O1 -8.9(4) . .
O1 Li1 O2 C35 133.0(6) . .
B2 Li1 O2 C35 -108.5(6) . .
B2 Li1 O2 C35 9.1(6) 3_666 .
Li1 Li1 O2 C35 -47.1(7) 3_666 .
O1 Li1 O2 C34 -63.6(8) . .
B2 Li1 O2 C34 55.0(8) . .
B2 Li1 O2 C34 172.5(8) 3_666 .
Li1 Li1 O2 C34 116.3(8) 3_666 .
O1 Li1 O2 C38 -71.5(9) . .
B2 Li1 O2 C38 47.1(9) . .
B2 Li1 O2 C38 164.6(8) 3_666 .
Li1 Li1 O2 C38 108.4(9) 3_666 .
O1 Li1 O2 C31 141.8(6) . .
B2 Li1 O2 C31 -99.6(6) . .
B2 Li1 O2 C31 17.9(6) 3_666 .
Li1 Li1 O2 C31 -38.3(7) 3_666 .
C35 O2 C31 C32 -44(3) . .
C34 O2 C31 C32 16.8(12) . .
C38 O2 C31 C32 19.5(12) . .
Li1 O2 C31 C32 172.4(5) . .
O2 C31 C32 C33 -26.0(9) . .
C31 C32 C33 C34 28.6(11) . .
C35 O2 C34 C33 11.9(12) . .
C38 O2 C34 C33 -15(8) . .
C31 O2 C34 C33 0.8(14) . .
Li1 O2 C34 C33 -154.1(6) . .
C32 C33 C34 O2 -18.8(13) . .
C34 O2 C35 C36 -48.0(11) . .
C38 O2 C35 C36 -43.6(10) . .
C31 O2 C35 C36 75(4) . .
Li1 O2 C35 C36 116.8(6) . .
O2 C35 C36 C37 47.1(9) . .
C35 C36 C37 C38 -29.7(11) . .
C35 O2 C38 C37 23.3(13) . .
C34 O2 C38 C37 178(10) . .
C31 O2 C38 C37 12.5(14) . .
Li1 O2 C38 C37 -137.0(7) . .
C36 C37 C38 O2 5.7(14) . .
