# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_exp_282
_database_code_depnum_ccdc_archive 'CCDC 1882904'
loop_
_audit_author_name
_audit_author_address
'Jacob Overgaard'
;Aarhus University
Denmark
;
_audit_update_record             
;
2018-12-04 deposited with the CCDC.	2019-02-25 downloaded from the CCDC.
;
_audit_creation_date             2017-03-09
_audit_creation_method           'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H30 B6 Li O3'
_chemical_formula_sum            'C12 H30 B6 Li O3'
_chemical_formula_weight         294.16
_chemical_melting_point          ?
_chemical_oxdiff_formula         'B12 H12 Li2 (C4 O H8)6'
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'
B B 0.0013 0.0007 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'

_symmetry_space_group_name_H-M_alt 'C 1 2/c 1'
_cell_length_a                   14.7037(4)
_cell_length_b                   14.1409(3)
_cell_length_c                   18.2503(4)
_cell_angle_alpha                90.0
_cell_angle_beta                 111.270(3)
_cell_angle_gamma                90.0
_cell_volume                     3536.19(14)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5015
_cell_measurement_temperature    100.02(16)
_cell_measurement_theta_max      28.1480
_cell_measurement_theta_min      2.0560
_cell_oxdiff_angle_alpha         90.057(4)
_cell_oxdiff_angle_beta          111.260(4)
_cell_oxdiff_angle_gamma         89.907(4)
_cell_oxdiff_length_a            14.7079(8)
_cell_oxdiff_length_b            14.1402(7)
_cell_oxdiff_length_c            18.2449(8)
_cell_oxdiff_measurement_reflns_used 5018
_cell_oxdiff_volume              3536.2(3)
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.067
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.406
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43b (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.105
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1272
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -1 -1 0.0610
-1 1 1 0.0775
0 0 -1 0.0846
0 0 1 0.0660
5 5 -3 0.0674
-5 -5 4 0.0880

_exptl_crystal_size_max          0.239
_exptl_crystal_size_mid          0.164
_exptl_crystal_size_min          0.138
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.0003 -1.0000 -0.9960 0.0438 -0.0581 0.0089
-1.0003 1.0000 0.9960 -0.0438 0.0581 -0.0089
0.0032 0.0005 -1.0010 0.0023 -0.0203 -0.0363
-0.0032 -0.0005 1.0010 -0.0023 0.0203 0.0363
5.0101 5.0019 -2.9770 0.2678 0.1871 -0.1238
-5.0133 -5.0024 3.9780 -0.2701 -0.1667 0.1601

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0232
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.895
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            11198
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.895
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.590
_diffrn_reflns_theta_min         2.070
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.02(16)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3590
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.895
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -82.00  62.00   1.00   60.00    --   18.53 -77.00 120.00  144
  2  ω   -112.00  22.00   1.00   60.00    --  -19.62 -57.00 -30.00  134
  3  ω    -65.00 -31.00   1.00   60.00    --  -19.62  39.00  -6.00   34
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0469439000
_diffrn_orient_matrix_UB_12      0.0052686000
_diffrn_orient_matrix_UB_13      -0.0021019000
_diffrn_orient_matrix_UB_21      0.0058473000
_diffrn_orient_matrix_UB_22      0.0436597000
_diffrn_orient_matrix_UB_23      0.0203636000
_diffrn_orient_matrix_UB_31      0.0209745000
_diffrn_orient_matrix_UB_32      -0.0241309000
_diffrn_orient_matrix_UB_33      0.0363471000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3345
_reflns_number_total             4057
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.391
_refine_diff_density_min         -0.399
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         4057
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0555
_refine_ls_restrained_S_all      1.032
_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)+(0.0687P)²+4.4038P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1434
_refine_ls_wR_factor_ref         0.1528
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
2. Others
 Sof(H24C)=Sof(H24D)=Sof(C22)=Sof(H22A)=Sof(H22B)=1-FVAR(1)
 Sof(H24A)=Sof(H24B)=Sof(C23)=Sof(H23A)=Sof(H23B)=FVAR(1)
 Sof(C32)=Sof(H32A)=Sof(H32B)=1-FVAR(2)
 Sof(C31)=Sof(H31A)=Sof(H31B)=FVAR(2)
3.a Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B), C21(H21A,H21B), C4(H4A,H4B), C3(H3A,H3B), C34(H34A,H34B),
 C2(H2A,H2B), C31(H31A,H31B), C24(H24A,H24B), C24(H24C,H24D), C35(H35A,H35B),
 C1(H1A,H1B), C33(H33A,H33B), C23(H23A,H23B), C22(H22A,H22B), C32(H32A,H32B)
3.b Boron cage BH refined with riding coordinates:
 B4(H4), B5(H5), B3(H3)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
O1 O 0.29294(8) 0.52788(8) 0.50953(6) 0.0257(3) Uani 1 1 d . . . . .
O2 O 0.28203(8) 0.41921(8) 0.64817(7) 0.0296(3) Uani 1 1 d . . . . .
O3 O 0.15809(8) 0.59549(8) 0.59229(7) 0.0282(3) Uani 1 1 d . . . . .
C25 C 0.21956(12) 0.35175(11) 0.59391(10) 0.0298(4) Uani 1 1 d . . . . .
H25A H 0.2040 0.3727 0.5401 0.036 Uiso 1 1 calc R . . . .
H25B H 0.1592 0.3437 0.6034 0.036 Uiso 1 1 calc R . . . .
C21 C 0.34798(14) 0.36913(13) 0.71366(11) 0.0386(5) Uani 1 1 d . . . . .
H21A H 0.3337 0.3815 0.7607 0.046 Uiso 1 1 calc R . . A 1
H21B H 0.4148 0.3877 0.7232 0.046 Uiso 1 1 calc R . . A 1
C4 C 0.21648(11) 0.56034(11) 0.43899(9) 0.0249(3) Uani 1 1 d . . . . .
H4A H 0.2171 0.6288 0.4354 0.030 Uiso 1 1 calc R . . . .
H4B H 0.1530 0.5403 0.4382 0.030 Uiso 1 1 calc R . . . .
C3 C 0.23877(13) 0.51548(11) 0.37237(9) 0.0291(4) Uani 1 1 d . . . . .
H3A H 0.2101 0.5510 0.3239 0.035 Uiso 1 1 calc R . . . .
H3B H 0.2160 0.4506 0.3637 0.035 Uiso 1 1 calc R . . . .
C34 C 0.03259(13) 0.70767(14) 0.57923(13) 0.0377(4) Uani 1 1 d . . . . .
H34A H -0.0176 0.7286 0.5308 0.045 Uiso 1 1 calc R . . . .
H34B H 0.0404 0.7548 0.6197 0.045 Uiso 1 1 calc R . . . .
C2 C 0.34952(13) 0.52075(14) 0.40332(10) 0.0331(4) Uani 1 1 d . . . . .
H2A H 0.3768 0.4722 0.3799 0.040 Uiso 1 1 calc R . . . .
H2B H 0.3715 0.5822 0.3928 0.040 Uiso 1 1 calc R . . . .
C31 C 0.1025(2) 0.56227(17) 0.6374(2) 0.0337(9) Uani 0.880(11) 1 d . . P B 1
H31A H 0.1350 0.5773 0.6926 0.040 Uiso 0.880(11) 1 calc R . P B 1
H31B H 0.0930 0.4944 0.6319 0.040 Uiso 0.880(11) 1 calc R . P B 1
C24 C 0.27626(15) 0.26044(14) 0.60841(15) 0.0490(6) Uani 1 1 d . . . . .
H24A H 0.2326 0.2065 0.5944 0.059 Uiso 0.680(12) 1 calc R . P C 1
H24B H 0.3185 0.2582 0.5782 0.059 Uiso 0.680(12) 1 calc R . P C 1
H24C H 0.2933 0.2429 0.5636 0.059 Uiso 0.320(12) 1 calc R . P C 2
H24D H 0.2402 0.2092 0.6206 0.059 Uiso 0.320(12) 1 calc R . P C 2
C35 C 0.12681(16) 0.69090(16) 0.56765(17) 0.0552(7) Uani 1 1 d . . . . .
H35A H 0.1180 0.6992 0.5127 0.066 Uiso 1 1 calc R . . . .
H35B H 0.1757 0.7356 0.5986 0.066 Uiso 1 1 calc R . . . .
C1 C 0.37774(13) 0.50456(15) 0.49103(10) 0.0356(4) Uani 1 1 d . . . . .
H1A H 0.3963 0.4391 0.5042 0.043 Uiso 1 1 calc R . . . .
H1B H 0.4323 0.5447 0.5204 0.043 Uiso 1 1 calc R . . . .
C33 C 0.00719(15) 0.61297(15) 0.60401(16) 0.0507(6) Uani 1 1 d . . . . .
H33A H -0.0224 0.6202 0.6433 0.061 Uiso 1 1 calc R . . B 1
H33B H -0.0376 0.5790 0.5593 0.061 Uiso 1 1 calc R . . B 1
B6 B 0.39906(12) 0.63585(12) 0.74290(9) 0.0180(3) Uani 1 1 d . . . . .
B2 B 0.48198(12) 0.59649(11) 0.69796(9) 0.0170(3) Uani 1 1 d . . . . .
B4 B 0.48210(12) 0.80092(12) 0.69772(11) 0.0226(4) Uani 1 1 d . . . . .
H4 H 0.4706 0.8671 0.6639 0.027 Uiso 1 1 calc R . . . .
B5 B 0.39898(12) 0.76172(12) 0.74286(10) 0.0214(3) Uani 1 1 d . . . . .
H5 H 0.3334 0.8025 0.7381 0.026 Uiso 1 1 calc R . . . .
B3 B 0.53299(12) 0.69862(12) 0.66957(10) 0.0202(3) Uani 1 1 d . . . . .
H3 H 0.5541 0.6985 0.6176 0.024 Uiso 1 1 calc R . . . .
C23 C 0.3319(3) 0.2611(2) 0.69039(16) 0.0288(9) Uani 0.680(12) 1 d . . P C 1
H23A H 0.3940 0.2294 0.7014 0.035 Uiso 0.680(12) 1 calc R . P C 1
H23B H 0.2968 0.2297 0.7193 0.035 Uiso 0.680(12) 1 calc R . P C 1
Li1 Li 0.29284(19) 0.54985(19) 0.61507(16) 0.0246(5) Uani 1 1 d . . . . .
B1 B 0.40829(12) 0.69877(12) 0.66106(10) 0.0193(3) Uani 1 1 d . . . . .
C22 C 0.3756(7) 0.2895(6) 0.6865(4) 0.033(2) Uani 0.320(12) 1 d . . P C 2
H22A H 0.3923 0.2399 0.7259 0.039 Uiso 0.320(12) 1 calc R . P C 2
H22B H 0.4312 0.3013 0.6711 0.039 Uiso 0.320(12) 1 calc R . P C 2
C32 C 0.0708(19) 0.5463(15) 0.5985(19) 0.046(6) Uiso 0.120(11) 1 d . . P B 2
H32A H 0.0400 0.5072 0.5524 0.056 Uiso 0.120(11) 1 calc R . P B 2
H32B H 0.0906 0.5060 0.6446 0.056 Uiso 0.120(11) 1 calc R . P B 2
H6 H 0.3271(10) 0.5923(10) 0.7315(9) 0.005(3) Uiso 1 1 d . . . . .
H1 H 0.3495(13) 0.6994(13) 0.6037(11) 0.026(5) Uiso 1 1 d . . . . .
H2 H 0.4697(13) 0.5284(13) 0.6649(11) 0.026(5) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
O1 C4 1.4429(18) . ?
O1 C1 1.4432(19) . ?
O1 Li1 1.952(3) . ?
O2 C25 1.4403(19) . ?
O2 C21 1.425(2) . ?
O2 Li1 1.968(3) . ?
O3 C31 1.434(2) . ?
O3 C35 1.444(2) . ?
O3 Li1 1.979(3) . ?
O3 C32 1.50(2) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C24 1.507(3) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C23 1.580(4) . ?
C21 C22 1.351(6) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C3 1.509(2) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C2 1.520(3) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C35 1.494(3) . ?
C34 C33 1.503(3) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C1 1.518(2) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C33 1.493(3) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 H24C 0.9700 . ?
C24 H24D 0.9700 . ?
C24 C23 1.421(4) . ?
C24 C22 1.681(8) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C32 1.36(2) . ?
B6 B2 1.779(2) 2_656 ?
B6 B2 1.787(2) . ?
B6 B5 1.780(2) . ?
B6 B3 1.783(2) 2_656 ?
B6 Li1 2.592(3) . ?
B6 B1 1.785(2) . ?
B6 H6 1.175(14) . ?
B2 B6 1.779(2) 2_656 ?
B2 B2 1.777(3) 2_656 ?
B2 B3 1.789(2) . ?
B2 Li1 2.721(3) . ?
B2 B1 1.786(2) . ?
B2 H2 1.117(19) . ?
B4 B4 1.786(4) 2_656 ?
B4 H4 1.1000 . ?
B4 B5 1.792(2) . ?
B4 B5 1.779(2) 2_656 ?
B4 B3 1.787(2) . ?
B4 B1 1.785(2) . ?
B5 B4 1.779(2) 2_656 ?
B5 H5 1.1000 . ?
B5 B3 1.786(2) 2_656 ?
B5 B1 1.786(2) . ?
B3 B6 1.783(2) 2_656 ?
B3 B5 1.786(2) 2_656 ?
B3 H3 1.1000 . ?
B3 B1 1.783(2) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
Li1 B1 2.643(3) . ?
Li1 H6 2.086(15) . ?
Li1 H1 2.310(19) . ?
B1 H1 1.089(19) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?

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
C4 O1 C1 108.88(12) . . ?
C4 O1 Li1 123.41(12) . . ?
C1 O1 Li1 125.26(12) . . ?
C25 O2 Li1 120.87(12) . . ?
C21 O2 C25 108.53(13) . . ?
C21 O2 Li1 128.18(13) . . ?
C31 O3 C35 107.54(14) . . ?
C31 O3 Li1 120.58(14) . . ?
C35 O3 Li1 123.49(13) . . ?
C35 O3 C32 105.8(8) . . ?
C32 O3 Li1 130.7(8) . . ?
O2 C25 H25A 110.6 . . ?
O2 C25 H25B 110.6 . . ?
O2 C25 C24 105.81(14) . . ?
H25A C25 H25B 108.7 . . ?
C24 C25 H25A 110.6 . . ?
C24 C25 H25B 110.6 . . ?
O2 C21 H21A 110.7 . . ?
O2 C21 H21B 110.7 . . ?
O2 C21 C23 105.38(16) . . ?
H21A C21 H21B 108.8 . . ?
C23 C21 H21A 110.7 . . ?
C23 C21 H21B 110.7 . . ?
C22 C21 O2 108.1(3) . . ?
O1 C4 H4A 110.8 . . ?
O1 C4 H4B 110.8 . . ?
O1 C4 C3 104.98(12) . . ?
H4A C4 H4B 108.8 . . ?
C3 C4 H4A 110.8 . . ?
C3 C4 H4B 110.8 . . ?
C4 C3 H3A 111.5 . . ?
C4 C3 H3B 111.5 . . ?
C4 C3 C2 101.34(13) . . ?
H3A C3 H3B 109.3 . . ?
C2 C3 H3A 111.5 . . ?
C2 C3 H3B 111.5 . . ?
H34A C34 H34B 108.9 . . ?
C35 C34 H34A 110.9 . . ?
C35 C34 H34B 110.9 . . ?
C35 C34 C33 104.20(16) . . ?
C33 C34 H34A 110.9 . . ?
C33 C34 H34B 110.9 . . ?
C3 C2 H2A 111.1 . . ?
C3 C2 H2B 111.1 . . ?
H2A C2 H2B 109.1 . . ?
C1 C2 C3 103.33(14) . . ?
C1 C2 H2A 111.1 . . ?
C1 C2 H2B 111.1 . . ?
O3 C31 H31A 110.8 . . ?
O3 C31 H31B 110.8 . . ?
O3 C31 C33 104.76(18) . . ?
H31A C31 H31B 108.9 . . ?
C33 C31 H31A 110.8 . . ?
C33 C31 H31B 110.8 . . ?
C25 C24 H24A 110.9 . . ?
C25 C24 H24B 110.9 . . ?
C25 C24 H24C 111.5 . . ?
C25 C24 H24D 111.5 . . ?
C25 C24 C22 101.2(3) . . ?
H24A C24 H24B 108.9 . . ?
H24C C24 H24D 109.3 . . ?
C23 C24 C25 104.46(18) . . ?
C23 C24 H24A 110.9 . . ?
C23 C24 H24B 110.9 . . ?
C22 C24 H24C 111.5 . . ?
C22 C24 H24D 111.5 . . ?
O3 C35 C34 108.14(16) . . ?
O3 C35 H35A 110.1 . . ?
O3 C35 H35B 110.1 . . ?
C34 C35 H35A 110.1 . . ?
C34 C35 H35B 110.1 . . ?
H35A C35 H35B 108.4 . . ?
O1 C1 C2 106.46(13) . . ?
O1 C1 H1A 110.4 . . ?
O1 C1 H1B 110.4 . . ?
C2 C1 H1A 110.4 . . ?
C2 C1 H1B 110.4 . . ?
H1A C1 H1B 108.6 . . ?
C34 C33 H33A 110.8 . . ?
C34 C33 H33B 110.8 . . ?
C31 C33 C34 104.58(16) . . ?
C31 C33 H33A 110.8 . . ?
C31 C33 H33B 110.8 . . ?
H33A C33 H33B 108.9 . . ?
C32 C33 C34 110.1(9) . . ?
B2 B6 B2 59.78(10) 2_656 . ?
B2 B6 B5 108.27(11) 2_656 . ?
B2 B6 B3 60.28(9) 2_656 2_656 ?
B2 B6 Li1 74.31(10) . . ?
B2 B6 Li1 122.56(11) 2_656 . ?
B2 B6 B1 107.89(11) 2_656 . ?
B2 B6 H6 118.4(7) . . ?
B2 B6 H6 124.5(7) 2_656 . ?
B5 B6 B2 108.17(11) . . ?
B5 B6 B3 60.17(9) . 2_656 ?
B5 B6 Li1 117.96(11) . . ?
B5 B6 B1 60.11(9) . . ?
B5 B6 H6 121.6(7) . . ?
B3 B6 B2 108.20(11) 2_656 . ?
B3 B6 Li1 177.13(12) 2_656 . ?
B3 B6 B1 108.27(11) 2_656 . ?
B3 B6 H6 126.5(7) 2_656 . ?
Li1 B6 H6 52.0(7) . . ?
B1 B6 B2 59.99(9) . . ?
B1 B6 Li1 71.62(10) . . ?
B1 B6 H6 116.7(7) . . ?
B6 B2 B6 107.96(11) 2_656 . ?
B6 B2 B3 59.98(9) 2_656 . ?
B6 B2 B3 108.00(11) . . ?
B6 B2 Li1 174.13(11) 2_656 . ?
B6 B2 Li1 66.48(9) . . ?
B6 B2 B1 107.69(11) 2_656 . ?
B6 B2 H2 121.9(9) 2_656 . ?
B6 B2 H2 120.9(9) . . ?
B2 B2 B6 60.34(10) 2_656 2_656 ?
B2 B2 B6 59.88(10) 2_656 . ?
B2 B2 B3 108.41(10) 2_656 . ?
B2 B2 Li1 116.27(13) 2_656 . ?
B2 B2 B1 107.93(10) 2_656 . ?
B2 B2 H2 120.4(9) 2_656 . ?
B3 B2 Li1 119.09(11) . . ?
B3 B2 H2 122.8(9) . . ?
Li1 B2 H2 63.8(9) . . ?
B1 B2 B6 59.95(9) . . ?
B1 B2 B3 59.85(9) . . ?
B1 B2 Li1 68.21(9) . . ?
B1 B2 H2 122.5(10) . . ?
B4 B4 H4 121.7 2_656 . ?
B4 B4 B5 59.63(11) 2_656 . ?
B4 B4 B3 108.37(10) 2_656 . ?
B5 B4 B4 60.34(11) 2_656 2_656 ?
B5 B4 H4 121.9 . . ?
B5 B4 H4 121.6 2_656 . ?
B5 B4 B5 107.87(12) 2_656 . ?
B5 B4 B3 60.11(10) 2_656 . ?
B5 B4 B1 107.81(11) 2_656 . ?
B3 B4 H4 121.5 . . ?
B3 B4 B5 107.95(12) . . ?
B1 B4 B4 107.69(10) . 2_656 ?
B1 B4 H4 122.0 . . ?
B1 B4 B5 59.90(9) . . ?
B1 B4 B3 59.89(9) . . ?
B6 B5 B4 108.00(12) . . ?
B6 B5 H5 121.7 . . ?
B6 B5 B3 60.01(9) . 2_656 ?
B6 B5 B1 60.10(9) . . ?
B4 B5 B6 108.12(11) 2_656 . ?
B4 B5 B4 60.03(12) 2_656 . ?
B4 B5 H5 121.6 2_656 . ?
B4 B5 H5 121.7 . . ?
B4 B5 B3 60.18(10) 2_656 2_656 ?
B4 B5 B1 107.97(12) 2_656 . ?
B3 B5 B4 108.18(12) 2_656 . ?
B3 B5 H5 121.6 2_656 . ?
B1 B5 B4 59.86(10) . . ?
B1 B5 H5 121.7 . . ?
B1 B5 B3 108.12(11) . 2_656 ?
B6 B3 B2 59.74(9) 2_656 . ?
B6 B3 B4 107.60(12) 2_656 . ?
B6 B3 B5 59.82(9) 2_656 2_656 ?
B6 B3 H3 122.0 2_656 . ?
B2 B3 H3 121.8 . . ?
B4 B3 B2 107.88(12) . . ?
B4 B3 H3 121.9 . . ?
B5 B3 B2 107.56(11) 2_656 . ?
B5 B3 B4 59.71(10) 2_656 . ?
B5 B3 H3 122.1 2_656 . ?
B1 B3 B6 107.63(11) . 2_656 ?
B1 B3 B2 60.01(9) . . ?
B1 B3 B4 59.98(9) . . ?
B1 B3 B5 107.56(12) . 2_656 ?
B1 B3 H3 121.9 . . ?
C21 C23 H23A 110.7 . . ?
C21 C23 H23B 110.7 . . ?
C24 C23 C21 105.2(2) . . ?
C24 C23 H23A 110.7 . . ?
C24 C23 H23B 110.7 . . ?
H23A C23 H23B 108.8 . . ?
O1 Li1 O2 100.52(13) . . ?
O1 Li1 O3 101.76(13) . . ?
O1 Li1 B6 138.34(14) . . ?
O1 Li1 B2 102.75(12) . . ?
O1 Li1 B1 102.12(12) . . ?
O1 Li1 H6 164.7(4) . . ?
O1 Li1 H1 85.9(5) . . ?
O2 Li1 O3 100.63(13) . . ?
O2 Li1 B6 104.69(12) . . ?
O2 Li1 B2 103.70(11) . . ?
O2 Li1 B1 139.86(13) . . ?
O2 Li1 H6 88.5(4) . . ?
O2 Li1 H1 163.5(5) . . ?
O3 Li1 B6 105.46(12) . . ?
O3 Li1 B2 141.36(14) . . ?
O3 Li1 B1 106.59(12) . . ?
O3 Li1 H6 88.5(4) . . ?
O3 Li1 H1 92.8(5) . . ?
B6 Li1 B2 39.22(6) . . ?
B6 Li1 B1 39.87(6) . . ?
B6 Li1 H6 26.4(4) . . ?
B6 Li1 H1 62.1(5) . . ?
B2 Li1 H6 62.8(4) . . ?
B2 Li1 H1 59.9(5) . . ?
B1 Li1 B2 38.86(6) . . ?
B1 Li1 H6 63.7(4) . . ?
B1 Li1 H1 24.2(5) . . ?
H6 Li1 H1 82.3(6) . . ?
B6 B1 B2 60.06(9) . . ?
B6 B1 B5 59.79(9) . . ?
B6 B1 Li1 68.51(9) . . ?
B6 B1 H1 122.2(10) . . ?
B2 B1 Li1 72.93(9) . . ?
B2 B1 H1 122.0(10) . . ?
B4 B1 B6 108.07(12) . . ?
B4 B1 B2 108.11(11) . . ?
B4 B1 B5 60.25(10) . . ?
B4 B1 Li1 175.55(12) . . ?
B4 B1 H1 121.1(10) . . ?
B5 B1 B2 107.97(11) . . ?
B5 B1 Li1 115.31(11) . . ?
B5 B1 H1 121.6(10) . . ?
B3 B1 B6 108.32(11) . . ?
B3 B1 B2 60.15(9) . . ?
B3 B1 B4 60.13(9) . . ?
B3 B1 B5 108.42(12) . . ?
B3 B1 Li1 123.26(11) . . ?
B3 B1 H1 121.1(10) . . ?
Li1 B1 H1 60.5(10) . . ?
C21 C22 C24 103.3(4) . . ?
C21 C22 H22A 111.1 . . ?
C21 C22 H22B 111.1 . . ?
C24 C22 H22A 111.1 . . ?
C24 C22 H22B 111.1 . . ?
H22A C22 H22B 109.1 . . ?
O3 C32 H32A 110.0 . . ?
O3 C32 H32B 110.0 . . ?
C33 C32 O3 108.4(14) . . ?
C33 C32 H32A 110.0 . . ?
C33 C32 H32B 110.0 . . ?
H32A C32 H32B 108.4 . . ?

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
O1 C4 C3 C2 -37.65(16) . . . . ?
O2 C25 C24 C23 33.6(3) . . . . ?
O2 C25 C24 C22 5.4(5) . . . . ?
O2 C21 C23 C24 13.1(4) . . . . ?
O2 C21 C22 C24 -32.6(7) . . . . ?
O3 C31 C33 C34 -33.0(3) . . . . ?
C25 O2 C21 C23 8.1(3) . . . . ?
C25 O2 C21 C22 38.9(6) . . . . ?
C25 C24 C23 C21 -27.7(3) . . . . ?
C25 C24 C22 C21 16.5(7) . . . . ?
C21 O2 C25 C24 -25.4(2) . . . . ?
C4 O1 C1 C2 -2.02(19) . . . . ?
C4 C3 C2 C1 35.65(17) . . . . ?
C3 C2 C1 O1 -21.62(19) . . . . ?
C34 C33 C32 O3 16(2) . . . . ?
C31 O3 C35 C34 -15.2(3) . . . . ?
C35 O3 C31 C33 30.0(3) . . . . ?
C35 O3 C32 C33 -19(2) . . . . ?
C35 C34 C33 C31 23.3(3) . . . . ?
C35 C34 C33 C32 -6.7(15) . . . . ?
C1 O1 C4 C3 25.24(17) . . . . ?
C33 C34 C35 O3 -5.6(3) . . . . ?
B6 B2 B3 B6 100.76(11) . . . 2_656 ?
B6 B2 B3 B4 0.42(15) . . . . ?
B6 B2 B3 B4 -100.35(12) 2_656 . . . ?
B6 B2 B3 B5 63.43(14) . . . 2_656 ?
B6 B2 B3 B5 -37.33(11) 2_656 . . 2_656 ?
B6 B2 B3 B1 -137.86(12) 2_656 . . . ?
B6 B2 B3 B1 -37.10(11) . . . . ?
B6 B2 B1 B6 -100.92(11) 2_656 . . . ?
B6 B2 B1 B4 100.85(13) . . . . ?
B6 B2 B1 B4 -0.07(15) 2_656 . . . ?
B6 B2 B1 B5 -63.78(14) 2_656 . . . ?
B6 B2 B1 B5 37.14(11) . . . . ?
B6 B2 B1 B3 138.49(12) . . . . ?
B6 B2 B1 B3 37.57(11) 2_656 . . . ?
B6 B2 B1 Li1 -175.53(12) 2_656 . . . ?
B6 B2 B1 Li1 -74.61(10) . . . . ?
B6 B5 B1 B2 -37.25(11) . . . . ?
B6 B5 B1 B4 -138.26(12) . . . . ?
B6 B5 B1 B3 -100.92(12) . . . . ?
B6 B5 B1 Li1 41.92(11) . . . . ?
B6 B3 B1 B6 -0.22(14) 2_656 . . . ?
B6 B3 B1 B2 -37.45(11) 2_656 . . . ?
B6 B3 B1 B4 100.53(13) 2_656 . . . ?
B6 B3 B1 B5 63.14(14) 2_656 . . . ?
B6 B3 B1 Li1 -76.09(15) 2_656 . . . ?
B2 B6 B2 B6 -37.86(14) 2_656 . . 2_656 ?
B2 B6 B2 B3 -101.27(11) 2_656 . . . ?
B2 B6 B2 Li1 144.15(9) 2_656 . . . ?
B2 B6 B2 B1 -138.32(10) 2_656 . . . ?
B2 B6 B5 B4 0.02(15) . . . . ?
B2 B6 B5 B4 -0.18(16) 2_656 . . 2_656 ?
B2 B6 B5 B4 63.31(14) 2_656 . . . ?
B2 B6 B5 B4 -63.47(14) . . . 2_656 ?
B2 B6 B5 B3 -101.00(12) . . . 2_656 ?
B2 B6 B5 B3 -37.71(11) 2_656 . . 2_656 ?
B2 B6 B5 B1 37.27(11) . . . . ?
B2 B6 B5 B1 100.56(12) 2_656 . . . ?
B2 B6 B1 B2 37.14(10) 2_656 . . . ?
B2 B6 B1 B4 -63.77(14) 2_656 . . . ?
B2 B6 B1 B4 -100.92(12) . . . . ?
B2 B6 B1 B5 -138.36(12) . . . . ?
B2 B6 B1 B5 -101.21(12) 2_656 . . . ?
B2 B6 B1 B3 -37.26(11) . . . . ?
B2 B6 B1 B3 -0.12(15) 2_656 . . . ?
B2 B6 B1 Li1 119.26(12) 2_656 . . . ?
B2 B6 B1 Li1 82.11(10) . . . . ?
B2 B2 B3 B6 37.38(12) 2_656 . . 2_656 ?
B2 B2 B3 B4 -62.97(15) 2_656 . . . ?
B2 B2 B3 B5 0.05(16) 2_656 . . 2_656 ?
B2 B2 B3 B1 -100.49(13) 2_656 . . . ?
B2 B2 B1 B6 -37.20(12) 2_656 . . . ?
B2 B2 B1 B4 63.65(16) 2_656 . . . ?
B2 B2 B1 B5 -0.06(16) 2_656 . . . ?
B2 B2 B1 B3 101.29(13) 2_656 . . . ?
B2 B2 B1 Li1 -111.81(13) 2_656 . . . ?
B2 B3 B1 B6 37.22(11) . . . . ?
B2 B3 B1 B4 137.98(12) . . . . ?
B2 B3 B1 B5 100.59(12) . . . . ?
B2 B3 B1 Li1 -38.64(12) . . . . ?
B4 B4 B5 B6 -100.96(11) 2_656 . . . ?
B4 B4 B5 B3 -37.48(9) 2_656 . . 2_656 ?
B4 B4 B5 B1 -138.32(10) 2_656 . . . ?
B4 B4 B3 B6 -0.36(17) 2_656 . . 2_656 ?
B4 B4 B3 B2 62.70(16) 2_656 . . . ?
B4 B4 B3 B5 -37.60(13) 2_656 . . 2_656 ?
B4 B4 B3 B1 100.23(14) 2_656 . . . ?
B4 B4 B1 B6 -0.21(17) 2_656 . . . ?
B4 B4 B1 B2 -63.74(16) 2_656 . . . ?
B4 B4 B1 B5 37.03(12) 2_656 . . . ?
B4 B4 B1 B3 -101.39(14) 2_656 . . . ?
B4 B5 B1 B6 100.99(13) 2_656 . . . ?
B4 B5 B1 B6 138.26(12) . . . . ?
B4 B5 B1 B2 101.01(12) . . . . ?
B4 B5 B1 B2 63.74(14) 2_656 . . . ?
B4 B5 B1 B4 -37.28(11) 2_656 . . . ?
B4 B5 B1 B3 0.07(15) 2_656 . . . ?
B4 B5 B1 B3 37.34(11) . . . . ?
B4 B5 B1 Li1 -179.82(13) . . . . ?
B4 B5 B1 Li1 142.90(12) 2_656 . . . ?
B4 B3 B1 B6 -100.76(13) . . . . ?
B4 B3 B1 B2 -137.98(12) . . . . ?
B4 B3 B1 B5 -37.39(11) . . . . ?
B4 B3 B1 Li1 -176.62(14) . . . . ?
B5 B6 B2 B6 63.14(13) . . . 2_656 ?
B5 B6 B2 B2 100.99(11) . . . 2_656 ?
B5 B6 B2 B3 -0.27(15) . . . . ?
B5 B6 B2 Li1 -114.85(12) . . . . ?
B5 B6 B2 B1 -37.32(11) . . . . ?
B5 B6 B1 B2 138.36(12) . . . . ?
B5 B6 B1 B4 37.44(11) . . . . ?
B5 B6 B1 B3 101.09(13) . . . . ?
B5 B6 B1 Li1 -139.53(11) . . . . ?
B5 B4 B5 B6 -63.28(14) 2_656 . . . ?
B5 B4 B5 B4 37.68(15) 2_656 . . 2_656 ?
B5 B4 B5 B3 0.20(17) 2_656 . . 2_656 ?
B5 B4 B5 B1 -100.64(12) 2_656 . . . ?
B5 B4 B3 B6 -63.46(14) . . . 2_656 ?
B5 B4 B3 B6 37.25(11) 2_656 . . 2_656 ?
B5 B4 B3 B2 -0.40(15) . . . . ?
B5 B4 B3 B2 100.30(12) 2_656 . . . ?
B5 B4 B3 B5 -100.70(12) . . . 2_656 ?
B5 B4 B3 B1 137.83(12) 2_656 . . . ?
B5 B4 B3 B1 37.12(11) . . . . ?
B5 B4 B1 B6 63.49(15) 2_656 . . . ?
B5 B4 B1 B6 -37.24(11) . . . . ?
B5 B4 B1 B2 -100.77(12) . . . . ?
B5 B4 B1 B2 -0.04(16) 2_656 . . . ?
B5 B4 B1 B5 100.73(12) 2_656 . . . ?
B5 B4 B1 B3 -37.69(11) 2_656 . . . ?
B5 B4 B1 B3 -138.42(12) . . . . ?
B5 B3 B1 B6 -63.31(14) 2_656 . . . ?
B5 B3 B1 B2 -100.53(12) 2_656 . . . ?
B5 B3 B1 B4 37.45(11) 2_656 . . . ?
B5 B3 B1 B5 0.06(14) 2_656 . . . ?
B5 B3 B1 Li1 -139.17(12) 2_656 . . . ?
B3 B6 B2 B6 -0.56(16) 2_656 . . 2_656 ?
B3 B6 B2 B2 37.30(9) 2_656 . . 2_656 ?
B3 B6 B2 B3 -63.97(15) 2_656 . . . ?
B3 B6 B2 Li1 -178.55(13) 2_656 . . . ?
B3 B6 B2 B1 -101.02(12) 2_656 . . . ?
B3 B6 B5 B4 101.02(13) 2_656 . . . ?
B3 B6 B5 B4 37.53(11) 2_656 . . 2_656 ?
B3 B6 B5 B1 138.27(12) 2_656 . . . ?
B3 B6 B1 B2 100.91(12) 2_656 . . . ?
B3 B6 B1 B4 -0.01(15) 2_656 . . . ?
B3 B6 B1 B5 -37.45(11) 2_656 . . . ?
B3 B6 B1 B3 63.64(13) 2_656 . . . ?
B3 B6 B1 Li1 -176.98(12) 2_656 . . . ?
B3 B2 B1 B6 -138.49(12) . . . . ?
B3 B2 B1 B4 -37.64(11) . . . . ?
B3 B2 B1 B5 -101.36(12) . . . . ?
B3 B2 B1 Li1 146.90(11) . . . . ?
B3 B4 B5 B6 0.24(16) . . . . ?
B3 B4 B5 B4 101.20(12) . . . 2_656 ?
B3 B4 B5 B3 63.71(15) . . . 2_656 ?
B3 B4 B5 B1 -37.12(11) . . . . ?
B3 B4 B1 B6 101.18(12) . . . . ?
B3 B4 B1 B2 37.65(11) . . . . ?
B3 B4 B1 B5 138.42(12) . . . . ?
B3 B5 B1 B6 37.34(11) 2_656 . . . ?
B3 B5 B1 B2 0.09(15) 2_656 . . . ?
B3 B5 B1 B4 -100.92(13) 2_656 . . . ?
B3 B5 B1 B3 -63.58(13) 2_656 . . . ?
B3 B5 B1 Li1 79.26(14) 2_656 . . . ?
Li1 O1 C4 C3 -171.71(14) . . . . ?
Li1 O1 C1 C2 -164.68(15) . . . . ?
Li1 O2 C25 C24 138.35(17) . . . . ?
Li1 O2 C21 C23 -154.1(2) . . . . ?
Li1 O2 C21 C22 -123.2(6) . . . . ?
Li1 O3 C31 C33 179.18(18) . . . . ?
Li1 O3 C35 C34 -163.31(17) . . . . ?
Li1 O3 C32 C33 158.5(9) . . . . ?
Li1 B6 B2 B6 177.99(12) . . . 2_656 ?
Li1 B6 B2 B2 -144.15(9) . . . 2_656 ?
Li1 B6 B2 B3 114.58(11) . . . . ?
Li1 B6 B2 B1 77.53(10) . . . . ?
Li1 B6 B5 B4 -144.95(12) . . . 2_656 ?
Li1 B6 B5 B4 -81.46(14) . . . . ?
Li1 B6 B5 B3 177.52(13) . . . 2_656 ?
Li1 B6 B5 B1 -44.21(12) . . . . ?
Li1 B6 B1 B2 -82.11(10) . . . . ?
Li1 B6 B1 B4 176.97(12) . . . . ?
Li1 B6 B1 B5 139.53(11) . . . . ?
Li1 B6 B1 B3 -119.38(12) . . . . ?
Li1 B2 B3 B6 173.34(13) . . . 2_656 ?
Li1 B2 B3 B4 72.99(14) . . . . ?
Li1 B2 B3 B5 136.00(12) . . . 2_656 ?
Li1 B2 B3 B1 35.47(12) . . . . ?
Li1 B2 B1 B6 74.61(10) . . . . ?
Li1 B2 B1 B4 175.46(13) . . . . ?
Li1 B2 B1 B5 111.75(12) . . . . ?
Li1 B2 B1 B3 -146.90(11) . . . . ?
B1 B6 B2 B6 100.46(11) . . . 2_656 ?
B1 B6 B2 B2 138.32(10) . . . 2_656 ?
B1 B6 B2 B3 37.05(11) . . . . ?
B1 B6 B2 Li1 -77.53(10) . . . . ?
B1 B6 B5 B4 -100.74(13) . . . 2_656 ?
B1 B6 B5 B4 -37.25(11) . . . . ?
B1 B6 B5 B3 -138.27(12) . . . 2_656 ?
B1 B2 B3 B6 137.86(12) . . . 2_656 ?
B1 B2 B3 B4 37.52(11) . . . . ?
B1 B2 B3 B5 100.53(13) . . . 2_656 ?
B1 B4 B5 B6 37.36(11) . . . . ?
B1 B4 B5 B4 138.32(10) . . . 2_656 ?
B1 B4 B5 B3 100.83(12) . . . 2_656 ?
B1 B4 B3 B6 -100.58(12) . . . 2_656 ?
B1 B4 B3 B2 -37.53(11) . . . . ?
B1 B4 B3 B5 -137.83(12) . . . 2_656 ?
C32 O3 C35 C34 14.7(13) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_date_sample_data_collection 2017-03-07
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.288
_oxdiff_exptl_absorpt_empirical_full_min 0.861
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Tetrahydrofuran'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_exp_304
_database_code_depnum_ccdc_archive 'CCDC 1882905'
loop_
_audit_author_name
_audit_author_address
'Jacob Overgaard'
;Aarhus University
Denmark
;
_audit_update_record             
;
2018-12-04 deposited with the CCDC.	2019-02-25 downloaded from the CCDC.
;
_audit_creation_date             2017-04-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C8 H12 Li N4, 0.5(B12 H12)'
_chemical_formula_sum            'C8 H18 B6 Li N4'
_chemical_formula_weight         242.06
_chemical_absolute_configuration unk
_chemical_melting_point          ?
_chemical_oxdiff_formula         C8H18B6LiN4
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'
B B 0.0013 0.0007 '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'

_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.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           92
_space_group_name_H-M_alt        'P 41 21 2'
_space_group_name_Hall           'P 4abw 2nw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y+1/2, x+1/2, z+1/4'
'-x, -y, z+1/2'
'y+1/2, -x+1/2, z+3/4'
'x+1/2, -y+1/2, -z+3/4'
'-x+1/2, y+1/2, -z+1/4'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   10.0374(4)
_cell_length_b                   10.0374(4)
_cell_length_c                   31.778(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3201.6(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    2951
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      28.2130
_cell_measurement_theta_min      3.2550
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.056
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89075
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.004
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.236
_exptl_crystal_size_mid          0.152
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_av_unetI/netI     0.0646
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.916
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            10789
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.875
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.201
_diffrn_reflns_theta_min         2.400
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3590
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.916
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     34.00  85.00   1.00   30.00    --   10.84-178.00 120.00   51
  2  ω    -36.00  32.00   1.00   30.00    --   10.84 -77.00 -60.00   68
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0127460000
_diffrn_orient_matrix_UB_12      0.0092358000
_diffrn_orient_matrix_UB_13      -0.0217573000
_diffrn_orient_matrix_UB_21      -0.0058865000
_diffrn_orient_matrix_UB_22      -0.0695955000
_diffrn_orient_matrix_UB_23      -0.0032872000
_diffrn_orient_matrix_UB_31      -0.0693052000
_diffrn_orient_matrix_UB_32      0.0076783000
_diffrn_orient_matrix_UB_33      -0.0037118000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.602
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.814
_reflns_number_gt                2949
_reflns_number_total             3814
_reflns_odcompleteness_completeness 99.70
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.170
_refine_diff_density_min         -0.202
_refine_diff_density_rms         0.039
_refine_ls_abs_structure_details 
;
 Flack x determined using 880 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.1(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     176
_refine_ls_number_reflns         3814
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0776
_refine_ls_R_factor_gt           0.0522
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0475P)²+0.2020P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1049
_refine_ls_wR_factor_ref         0.1175
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Idealised Me refined as rotating group:
 C008(H00A,H00B,H00C), C00A(H00D,H00E,H00F), C00B(H00G,H00H,H00I), C00C(H00J,
 H00K,H00L)
2.b Boron cage BH refined with riding coordinates:
 B00D(H00M), B00E(H00N), B00F(H00O), B00G(H00P), B00H(H00Q), B00I(H00R)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
N001 N 0.2562(2) 0.16218(19) 0.66074(7) 0.0314(5) Uani 1 1 d . . . . .
N002 N 0.1075(2) 0.3519(2) 0.59902(6) 0.0307(5) Uani 1 1 d . . . . .
N003 N 0.4310(2) 0.3519(2) 0.59836(7) 0.0350(5) Uani 1 1 d . . . . .
N004 N 0.2659(2) 0.0948(2) 0.55568(6) 0.0360(5) Uani 1 1 d . . . . .
C005 C 0.0309(2) 0.4252(2) 0.61166(7) 0.0243(5) Uani 1 1 d . . . . .
C006 C 0.4893(2) 0.4386(2) 0.61213(7) 0.0259(5) Uani 1 1 d . . . . .
C007 C 0.2461(2) 0.1182(2) 0.69346(8) 0.0279(5) Uani 1 1 d . . . . .
C008 C 0.5607(2) 0.5500(2) 0.63021(7) 0.0261(5) Uani 1 1 d . . . . .
H00A H 0.6285 0.5175 0.6489 0.039 Uiso 1 1 calc GR . . . .
H00B H 0.4998 0.6054 0.6456 0.039 Uiso 1 1 calc GR . . . .
H00C H 0.6013 0.6012 0.6081 0.039 Uiso 1 1 calc GR . . . .
C009 C 0.2658(2) 0.0205(2) 0.52854(7) 0.0278(5) Uani 1 1 d . . . . .
C00A C 0.2664(2) -0.0732(2) 0.49382(7) 0.0314(6) Uani 1 1 d . . . . .
H00D H 0.1884 -0.1285 0.4953 0.047 Uiso 1 1 calc GR . . . .
H00E H 0.3446 -0.1279 0.4954 0.047 Uiso 1 1 calc GR . . . .
H00F H 0.2664 -0.0252 0.4677 0.047 Uiso 1 1 calc GR . . . .
C00B C -0.0665(2) 0.5183(3) 0.62760(8) 0.0339(6) Uani 1 1 d . . . . .
H00G H -0.1056 0.4832 0.6529 0.051 Uiso 1 1 calc GR . . . .
H00H H -0.1347 0.5317 0.6069 0.051 Uiso 1 1 calc GR . . . .
H00I H -0.0238 0.6017 0.6337 0.051 Uiso 1 1 calc GR . . . .
C00C C 0.2327(3) 0.0592(3) 0.73516(8) 0.0401(7) Uani 1 1 d . . . . .
H00J H 0.3058 0.0870 0.7525 0.060 Uiso 1 1 calc GR . . . .
H00K H 0.2329 -0.0361 0.7328 0.060 Uiso 1 1 calc GR . . . .
H00L H 0.1504 0.0879 0.7476 0.060 Uiso 1 1 calc GR . . . .
B00D B 0.9173(2) 0.7480(3) 0.47512(7) 0.0192(5) Uani 1 1 d . . . . .
H00M H 1.0132 0.7337 0.4590 0.023 Uiso 1 1 calc R . . . .
B00E B 0.8368(3) 0.9060(2) 0.47642(7) 0.0203(5) Uani 1 1 d . . . . .
H00N H 0.8802 0.9941 0.4611 0.024 Uiso 1 1 calc R . . . .
B00F B 0.7663(2) 0.7735(2) 0.44676(7) 0.0192(5) Uani 1 1 d . . . . .
H00O H 0.7638 0.7755 0.4122 0.023 Uiso 1 1 calc R . . . .
B00G B 0.8787(3) 0.6618(3) 0.52236(7) 0.0226(6) Uani 1 1 d . . . . .
H00P H 0.9491 0.5915 0.5369 0.027 Uiso 1 1 calc R . . . .
B00H B 0.7923(3) 0.6227(2) 0.47475(7) 0.0221(6) Uani 1 1 d . . . . .
H00Q H 0.8065 0.5273 0.4583 0.027 Uiso 1 1 calc R . . . .
B00I B 0.6341(3) 0.7038(3) 0.47669(8) 0.0244(6) Uani 1 1 d . . . . .
H00R H 0.5454 0.6607 0.4616 0.029 Uiso 1 1 calc R . . . .
Li00 Li 0.2699(4) 0.2337(4) 0.60165(12) 0.0304(9) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
N001 C007 1.134(3) . ?
N001 Li00 2.015(4) . ?
N002 C005 1.137(3) . ?
N002 Li00 2.018(5) . ?
N003 C006 1.136(3) . ?
N003 Li00 2.009(4) . ?
N004 C009 1.141(3) . ?
N004 Li00 2.019(4) . ?
C005 C00B 1.444(3) . ?
C006 C008 1.447(3) . ?
C007 C00C 1.458(3) . ?
C008 H00A 0.9600 . ?
C008 H00B 0.9600 . ?
C008 H00C 0.9600 . ?
C009 C00A 1.450(3) . ?
C00A H00D 0.9600 . ?
C00A H00E 0.9600 . ?
C00A H00F 0.9600 . ?
C00B H00G 0.9600 . ?
C00B H00H 0.9600 . ?
C00B H00I 0.9600 . ?
C00C H00J 0.9600 . ?
C00C H00K 0.9600 . ?
C00C H00L 0.9600 . ?
B00D H00M 1.1000 . ?
B00D B00E 1.781(4) . ?
B00D B00E 1.783(3) 7_556 ?
B00D B00F 1.781(3) . ?
B00D B00G 1.775(3) . ?
B00D B00H 1.776(3) . ?
B00E B00D 1.783(3) 7_556 ?
B00E B00E 1.792(5) 7_556 ?
B00E H00N 1.1000 . ?
B00E B00F 1.777(3) . ?
B00E B00G 1.778(4) 7_556 ?
B00F H00O 1.1000 . ?
B00F B00G 1.783(3) 7_556 ?
B00F B00H 1.774(3) . ?
B00F B00I 1.776(4) . ?
B00G B00E 1.778(4) 7_556 ?
B00G B00F 1.783(3) 7_556 ?
B00G H00P 1.1000 . ?
B00G B00H 1.787(3) . ?
B00G B00I 1.778(4) 7_556 ?
B00H H00Q 1.1000 . ?
B00H B00I 1.784(3) 7_556 ?
B00H B00I 1.785(4) . ?
B00I B00G 1.778(4) 7_556 ?
B00I B00H 1.784(3) 7_556 ?
B00I B00I 1.781(5) 7_556 ?
B00I H00R 1.1000 . ?

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
C007 N001 Li00 177.6(2) . . ?
C005 N002 Li00 155.8(2) . . ?
C006 N003 Li00 147.8(2) . . ?
C009 N004 Li00 177.0(2) . . ?
N002 C005 C00B 179.9(3) . . ?
N003 C006 C008 178.7(3) . . ?
N001 C007 C00C 178.9(3) . . ?
C006 C008 H00A 109.5 . . ?
C006 C008 H00B 109.5 . . ?
C006 C008 H00C 109.5 . . ?
H00A C008 H00B 109.5 . . ?
H00A C008 H00C 109.5 . . ?
H00B C008 H00C 109.5 . . ?
N004 C009 C00A 179.5(3) . . ?
C009 C00A H00D 109.5 . . ?
C009 C00A H00E 109.5 . . ?
C009 C00A H00F 109.5 . . ?
H00D C00A H00E 109.5 . . ?
H00D C00A H00F 109.5 . . ?
H00E C00A H00F 109.5 . . ?
C005 C00B H00G 109.5 . . ?
C005 C00B H00H 109.5 . . ?
C005 C00B H00I 109.5 . . ?
H00G C00B H00H 109.5 . . ?
H00G C00B H00I 109.5 . . ?
H00H C00B H00I 109.5 . . ?
C007 C00C H00J 109.5 . . ?
C007 C00C H00K 109.5 . . ?
C007 C00C H00L 109.5 . . ?
H00J C00C H00K 109.5 . . ?
H00J C00C H00L 109.5 . . ?
H00K C00C H00L 109.5 . . ?
B00E B00D H00M 121.5 7_556 . ?
B00E B00D H00M 121.6 . . ?
B00E B00D B00E 60.38(16) . 7_556 ?
B00E B00D B00F 59.86(13) . . ?
B00F B00D H00M 121.8 . . ?
B00F B00D B00E 108.13(17) . 7_556 ?
B00G B00D H00M 121.4 . . ?
B00G B00D B00E 108.39(16) . . ?
B00G B00D B00E 59.96(13) . 7_556 ?
B00G B00D B00F 108.19(17) . . ?
B00G B00D B00H 60.44(14) . . ?
B00H B00D H00M 121.6 . . ?
B00H B00D B00E 108.35(16) . 7_556 ?
B00H B00D B00E 108.07(17) . . ?
B00H B00D B00F 59.83(14) . . ?
B00D B00E B00D 107.66(17) . 7_556 ?
B00D B00E B00E 59.75(15) 7_556 7_556 ?
B00D B00E B00E 59.87(15) . 7_556 ?
B00D B00E H00N 121.7 . . ?
B00D B00E H00N 122.0 7_556 . ?
B00E B00E H00N 121.9 7_556 . ?
B00F B00E B00D 107.85(17) . 7_556 ?
B00F B00E B00D 60.08(13) . . ?
B00F B00E B00E 107.90(15) . 7_556 ?
B00F B00E H00N 121.6 . . ?
B00F B00E B00G 60.20(15) . 7_556 ?
B00G B00E B00D 59.81(14) 7_556 7_556 ?
B00G B00E B00D 108.13(18) 7_556 . ?
B00G B00E B00E 107.76(15) 7_556 7_556 ?
B00G B00E H00N 121.7 7_556 . ?
B00D B00F H00O 121.8 . . ?
B00D B00F B00G 107.90(16) . 7_556 ?
B00E B00F B00D 60.06(14) . . ?
B00E B00F H00O 121.7 . . ?
B00E B00F B00G 59.92(14) . 7_556 ?
B00G B00F H00O 121.7 7_556 . ?
B00H B00F B00D 59.94(14) . . ?
B00H B00F B00E 108.32(16) . . ?
B00H B00F H00O 121.4 . . ?
B00H B00F B00G 108.41(17) . 7_556 ?
B00H B00F B00I 60.37(14) . . ?
B00I B00F B00D 107.95(17) . . ?
B00I B00F B00E 107.95(16) . . ?
B00I B00F H00O 121.7 . . ?
B00I B00F B00G 59.93(14) . 7_556 ?
B00D B00G B00E 60.23(14) . 7_556 ?
B00D B00G B00F 107.92(17) . 7_556 ?
B00D B00G H00P 121.8 . . ?
B00D B00G B00H 59.79(14) . . ?
B00D B00G B00I 107.81(17) . 7_556 ?
B00E B00G B00F 59.87(14) 7_556 7_556 ?
B00E B00G H00P 121.7 7_556 . ?
B00E B00G B00H 108.05(18) 7_556 . ?
B00F B00G H00P 121.8 7_556 . ?
B00F B00G B00H 107.90(18) 7_556 . ?
B00H B00G H00P 121.7 . . ?
B00I B00G B00E 107.84(18) 7_556 7_556 ?
B00I B00G B00F 59.85(14) 7_556 7_556 ?
B00I B00G H00P 121.8 7_556 . ?
B00I B00G B00H 60.06(14) 7_556 . ?
B00D B00H B00G 59.77(14) . . ?
B00D B00H H00Q 121.9 . . ?
B00D B00H B00I 107.81(17) . . ?
B00D B00H B00I 107.51(17) . 7_556 ?
B00F B00H B00D 60.23(14) . . ?
B00F B00H B00G 107.98(17) . . ?
B00F B00H H00Q 121.6 . . ?
B00F B00H B00I 59.89(14) . . ?
B00F B00H B00I 107.82(18) . 7_556 ?
B00G B00H H00Q 121.9 . . ?
B00I B00H B00G 107.61(17) . . ?
B00I B00H B00G 59.71(14) 7_556 . ?
B00I B00H H00Q 122.0 7_556 . ?
B00I B00H H00Q 121.9 . . ?
B00I B00H B00I 59.87(17) 7_556 . ?
B00F B00I B00G 60.22(14) . 7_556 ?
B00F B00I B00H 59.75(14) . . ?
B00F B00I B00H 108.34(17) . 7_556 ?
B00F B00I B00I 107.85(16) . 7_556 ?
B00F B00I H00R 121.7 . . ?
B00G B00I B00H 60.24(14) 7_556 7_556 ?
B00G B00I B00H 108.15(18) 7_556 . ?
B00G B00I B00I 108.20(15) 7_556 7_556 ?
B00G B00I H00R 121.5 7_556 . ?
B00H B00I B00H 108.27(18) 7_556 . ?
B00H B00I H00R 121.7 . . ?
B00H B00I H00R 121.4 7_556 . ?
B00I B00I B00H 60.08(16) 7_556 7_556 ?
B00I B00I B00H 60.05(16) 7_556 . ?
B00I B00I H00R 121.7 7_556 . ?
N001 Li00 N002 101.15(19) . . ?
N001 Li00 N004 115.3(2) . . ?
N002 Li00 N004 111.12(19) . . ?
N003 Li00 N001 108.27(19) . . ?
N003 Li00 N002 107.5(2) . . ?
N003 Li00 N004 112.7(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
B00D B00E B00F B00D -100.51(17) 7_556 . . . ?
B00D B00E B00F B00G 37.51(16) 7_556 . . 7_556 ?
B00D B00E B00F B00G 138.02(18) . . . 7_556 ?
B00D B00E B00F B00H -63.6(2) 7_556 . . . ?
B00D B00E B00F B00H 36.91(16) . . . . ?
B00D B00E B00F B00I 100.79(18) . . . . ?
B00D B00E B00F B00I 0.3(2) 7_556 . . . ?
B00D B00F B00H B00G 37.31(16) . . . . ?
B00D B00F B00H B00I 100.39(18) . . . 7_556 ?
B00D B00F B00H B00I 137.64(17) . . . . ?
B00D B00F B00I B00G 100.71(18) . . . 7_556 ?
B00D B00F B00I B00H -37.80(16) . . . . ?
B00D B00F B00I B00H 63.1(2) . . . 7_556 ?
B00D B00F B00I B00I -0.5(3) . . . 7_556 ?
B00D B00G B00H B00F -37.51(16) . . . . ?
B00D B00G B00H B00I -100.74(18) . . . . ?
B00D B00G B00H B00I -138.06(19) . . . 7_556 ?
B00D B00H B00I B00F 37.90(15) . . . . ?
B00D B00H B00I B00G 0.7(2) . . . 7_556 ?
B00D B00H B00I B00H -63.11(19) . . . 7_556 ?
B00D B00H B00I B00I -100.31(16) . . . 7_556 ?
B00E B00D B00E B00D -37.2(2) 7_556 . . 7_556 ?
B00E B00D B00E B00F -138.08(14) 7_556 . . . ?
B00E B00D B00E B00G -100.43(18) 7_556 . . 7_556 ?
B00E B00D B00F B00E 37.67(15) 7_556 . . . ?
B00E B00D B00F B00G -37.46(17) . . . 7_556 ?
B00E B00D B00F B00G 0.2(2) 7_556 . . 7_556 ?
B00E B00D B00F B00H -138.79(17) . . . . ?
B00E B00D B00F B00H -101.12(18) 7_556 . . . ?
B00E B00D B00F B00I -100.80(18) . . . . ?
B00E B00D B00F B00I -63.1(2) 7_556 . . . ?
B00E B00D B00G B00E -37.46(16) . . . 7_556 ?
B00E B00D B00G B00F 37.56(16) 7_556 . . 7_556 ?
B00E B00D B00G B00F 0.1(2) . . . 7_556 ?
B00E B00D B00G B00H 100.79(18) . . . . ?
B00E B00D B00G B00H 138.24(18) 7_556 . . . ?
B00E B00D B00G B00I 63.3(2) . . . 7_556 ?
B00E B00D B00G B00I 100.78(18) 7_556 . . 7_556 ?
B00E B00D B00H B00F 100.74(18) 7_556 . . . ?
B00E B00D B00H B00F 36.82(15) . . . . ?
B00E B00D B00H B00G -101.33(17) . . . . ?
B00E B00D B00H B00G -37.40(16) 7_556 . . . ?
B00E B00D B00H B00I -0.2(2) 7_556 . . 7_556 ?
B00E B00D B00H B00I -64.1(2) . . . 7_556 ?
B00E B00D B00H B00I 63.0(2) 7_556 . . . ?
B00E B00D B00H B00I -0.9(2) . . . . ?
B00E B00E B00F B00D -37.39(18) 7_556 . . . ?
B00E B00E B00F B00G 100.6(2) 7_556 . . 7_556 ?
B00E B00E B00F B00H -0.5(2) 7_556 . . . ?
B00E B00E B00F B00I 63.4(2) 7_556 . . . ?
B00E B00F B00H B00D -36.97(16) . . . . ?
B00E B00F B00H B00G 0.3(2) . . . . ?
B00E B00F B00H B00I 63.4(2) . . . 7_556 ?
B00E B00F B00H B00I 100.67(18) . . . . ?
B00E B00F B00I B00G 37.23(16) . . . 7_556 ?
B00E B00F B00I B00H -0.4(2) . . . 7_556 ?
B00E B00F B00I B00H -101.29(18) . . . . ?
B00E B00F B00I B00I -63.9(2) . . . 7_556 ?
B00E B00G B00H B00D 37.45(17) 7_556 . . . ?
B00E B00G B00H B00F -0.1(2) 7_556 . . . ?
B00E B00G B00H B00I -100.61(19) 7_556 . . 7_556 ?
B00E B00G B00H B00I -63.3(2) 7_556 . . . ?
B00F B00D B00E B00D 100.83(17) . . . 7_556 ?
B00F B00D B00E B00E 138.08(14) . . . 7_556 ?
B00F B00D B00E B00G 37.64(16) . . . 7_556 ?
B00F B00D B00G B00E -100.86(19) . . . 7_556 ?
B00F B00D B00G B00F -63.3(2) . . . 7_556 ?
B00F B00D B00G B00H 37.39(16) . . . . ?
B00F B00D B00G B00I -0.1(2) . . . 7_556 ?
B00F B00D B00H B00G -138.15(17) . . . . ?
B00F B00D B00H B00I -37.75(15) . . . . ?
B00F B00D B00H B00I -100.90(19) . . . 7_556 ?
B00F B00G B00H B00D 100.73(19) 7_556 . . . ?
B00F B00G B00H B00F 63.2(2) 7_556 . . . ?
B00F B00G B00H B00I -37.33(17) 7_556 . . 7_556 ?
B00F B00G B00H B00I 0.0(2) 7_556 . . . ?
B00F B00H B00I B00G -37.23(16) . . . 7_556 ?
B00F B00H B00I B00H -101.01(18) . . . 7_556 ?
B00F B00H B00I B00I -138.21(15) . . . 7_556 ?
B00G B00D B00E B00D 0.0(2) . . . 7_556 ?
B00G B00D B00E B00E 37.27(13) . . . 7_556 ?
B00G B00D B00E B00F -100.80(18) . . . . ?
B00G B00D B00E B00G -63.2(2) . . . 7_556 ?
B00G B00D B00F B00E 101.13(18) . . . . ?
B00G B00D B00F B00G 63.7(2) . . . 7_556 ?
B00G B00D B00F B00H -37.66(16) . . . . ?
B00G B00D B00F B00I 0.3(2) . . . . ?
B00G B00D B00H B00F 138.15(17) . . . . ?
B00G B00D B00H B00I 37.24(17) . . . 7_556 ?
B00G B00D B00H B00I 100.40(18) . . . . ?
B00G B00E B00F B00D -138.02(18) 7_556 . . . ?
B00G B00E B00F B00H -101.11(19) 7_556 . . . ?
B00G B00E B00F B00I -37.23(17) 7_556 . . . ?
B00G B00F B00H B00D -100.47(18) 7_556 . . . ?
B00G B00F B00H B00G -63.2(2) 7_556 . . . ?
B00G B00F B00H B00I -0.1(2) 7_556 . . 7_556 ?
B00G B00F B00H B00I 37.17(17) 7_556 . . . ?
B00G B00F B00I B00H -138.51(18) 7_556 . . . ?
B00G B00F B00I B00H -37.61(17) 7_556 . . 7_556 ?
B00G B00F B00I B00I -101.2(2) 7_556 . . 7_556 ?
B00G B00H B00I B00F 100.97(19) . . . . ?
B00G B00H B00I B00G 63.7(2) . . . 7_556 ?
B00G B00H B00I B00H 0.0(2) . . . 7_556 ?
B00G B00H B00I B00I -37.24(14) . . . 7_556 ?
B00H B00D B00E B00D 64.02(19) . . . 7_556 ?
B00H B00D B00E B00E 101.27(15) . . . 7_556 ?
B00H B00D B00E B00F -36.80(15) . . . . ?
B00H B00D B00E B00G 0.8(2) . . . 7_556 ?
B00H B00D B00F B00E 138.79(17) . . . . ?
B00H B00D B00F B00G 101.33(18) . . . 7_556 ?
B00H B00D B00F B00I 37.99(16) . . . . ?
B00H B00D B00G B00E -138.24(18) . . . 7_556 ?
B00H B00D B00G B00F -100.69(19) . . . 7_556 ?
B00H B00D B00G B00I -37.47(17) . . . 7_556 ?
B00H B00F B00I B00G 138.51(18) . . . 7_556 ?
B00H B00F B00I B00H 100.90(18) . . . 7_556 ?
B00H B00F B00I B00I 37.34(19) . . . 7_556 ?
B00I B00F B00H B00D -137.64(17) . . . . ?
B00I B00F B00H B00G -100.34(19) . . . . ?
B00I B00F B00H B00I -37.25(16) . . . 7_556 ?
B00I B00G B00H B00D 138.06(19) 7_556 . . . ?
B00I B00G B00H B00F 100.5(2) 7_556 . . . ?
B00I B00G B00H B00I 37.31(16) 7_556 . . . ?
B00I B00H B00I B00F 138.21(15) 7_556 . . . ?
B00I B00H B00I B00G 100.98(18) 7_556 . . 7_556 ?
B00I B00H B00I B00H 37.2(2) 7_556 . . 7_556 ?

_shelx_SHELXL_version_number     2014/7
_olex2_date_sample_data_collection 2017-04-28
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.241
_oxdiff_exptl_absorpt_empirical_full_min 0.793

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Acetonitrile'
