# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_41
_database_code_depnum_ccdc_archive 'CCDC 1457747'
_audit_update_record             
;
2016-07-28 deposited with the CCDC.
2016-08-11 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            PB-3-33
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H64 B Li O8'
_chemical_formula_iupac          ?
_chemical_formula_weight         594.58

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.6111(3)
_cell_length_b                   22.4729(6)
_cell_length_c                   14.5760(4)
_cell_angle_alpha                90
_cell_angle_beta                 92.676(2)
_cell_angle_gamma                90
_cell_volume                     3472.03(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9961
_cell_measurement_theta_min      2.2896
_cell_measurement_theta_max      27.4545
_cell_measurement_temperature    99.(2)

_exptl_crystal_description       rod
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.841
_exptl_crystal_size_mid          0.315
_exptl_crystal_size_min          0.216
_exptl_crystal_density_diffrn    1.137
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1312

_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS V2014/5 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_T_max  0.98

_exptl_special_details           
;
;

_diffrn_ambient_temperature      99.(2)

_diffrn_source                   'fine-focus tube'
_diffrn_source_type              ?

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            33894
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_theta_min         1.67
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_full        27.51
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18

_refine_special_details          
;
;

_reflns_number_total             7967
_reflns_number_gt                6511
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0476
_refine_ls_wR_factor_gt          0.1224
_refine_ls_wR_factor_ref         0.1304
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_refine_ls_number_reflns         7967
_refine_ls_number_parameters     454
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0631P)²+1.7313P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.661
_refine_diff_density_min         -0.313
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'Bruker Instrument Service v2014.5.0.0'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'XT, VERSION 2014/4'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Li Li1 0.2285(2) 0.87839(11) 0.64336(17) 0.0213(5) Uani d . . . 1.0 . .
B B1 0.77364(13) 0.63346(6) 0.65648(10) 0.0124(3) Uani d . . . 1.0 . .
C C1 0.70466(12) 0.66246(6) 0.56294(9) 0.0152(3) Uani d . . . 1.0 . .
H H1A 0.7436 0.6437 0.5088 0.018 Uiso calc U . R 1.0 . .
C C2 0.56306(12) 0.64733(6) 0.55709(9) 0.0177(3) Uani d . . . 1.0 . .
H H2A 0.5534 0.6038 0.5496 0.021 Uiso calc U . R 1.0 . .
H H2B 0.5239 0.6665 0.5016 0.021 Uiso calc U . R 1.0 . .
C C3 0.49108(12) 0.66703(6) 0.64118(9) 0.0168(3) Uani d . . . 1.0 . .
H H3A 0.409 0.6461 0.6399 0.02 Uiso calc U . R 1.0 . .
H H3B 0.4734 0.7102 0.6357 0.02 Uiso calc U . R 1.0 . .
C C4 0.56008(11) 0.65543(6) 0.73491(9) 0.0142(3) Uani d . . . 1.0 . .
H H4A 0.5202 0.6801 0.7817 0.017 Uiso calc U . R 1.0 . .
H H4B 0.5473 0.6132 0.7516 0.017 Uiso calc U . R 1.0 . .
C C5 0.70279(11) 0.66834(6) 0.73955(8) 0.0120(2) Uani d . . . 1.0 . .
H H5A 0.7384 0.6524 0.7993 0.014 Uiso calc U . R 1.0 . .
C C6 0.73247(12) 0.73525(6) 0.73718(9) 0.0161(3) Uani d . . . 1.0 . .
H H6A 0.8238 0.7409 0.7516 0.019 Uiso calc U . R 1.0 . .
H H6B 0.6863 0.7553 0.786 0.019 Uiso calc U . R 1.0 . .
C C7 0.69778(13) 0.76581(6) 0.64465(10) 0.0194(3) Uani d . . . 1.0 . .
H H7A 0.7423 0.8045 0.6431 0.023 Uiso calc U . R 1.0 . .
H H7B 0.6061 0.7743 0.6418 0.023 Uiso calc U . R 1.0 . .
C C8 0.72949(13) 0.72998(6) 0.55833(9) 0.0188(3) Uani d . . . 1.0 . .
H H8A 0.6796 0.7464 0.5051 0.023 Uiso calc U . R 1.0 . .
H H8B 0.8197 0.7362 0.5467 0.023 Uiso calc U . R 1.0 . .
C C9 0.92681(12) 0.64689(6) 0.65863(9) 0.0142(3) Uani d . . . 1.0 . .
H H9A 0.9636 0.6236 0.6089 0.017 Uiso calc U . R 1.0 . .
H H9B 0.939 0.6895 0.6443 0.017 Uiso calc U . R 1.0 . .
C C10 1.00177(12) 0.63294(6) 0.74843(9) 0.0147(3) Uani d . . . 1.0 . .
H H10A 0.9692 0.658 0.798 0.018 Uiso calc U . R 1.0 . .
H H10B 0.9873 0.5908 0.7649 0.018 Uiso calc U . R 1.0 . .
C C11 1.14354(12) 0.64338(6) 0.74390(9) 0.0150(3) Uani d . . . 1.0 . .
H H11A 1.1756 0.6189 0.6936 0.018 Uiso calc U . R 1.0 . .
H H11B 1.1579 0.6856 0.7283 0.018 Uiso calc U . R 1.0 . .
C C12 1.21950(12) 0.62877(7) 0.83224(10) 0.0199(3) Uani d . . . 1.0 . .
H H12A 1.3095 0.6345 0.8227 0.03 Uiso calc U . R 1.0 . .
H H12B 1.2043 0.5873 0.8494 0.03 Uiso calc U . R 1.0 . .
H H12C 1.1936 0.6552 0.8815 0.03 Uiso calc U . R 1.0 . .
C C13 0.74887(12) 0.56106(6) 0.66290(9) 0.0148(3) Uani d . . . 1.0 . .
H H13A 0.7887 0.5465 0.7215 0.018 Uiso calc U . R 1.0 . .
H H13B 0.6569 0.5544 0.6656 0.018 Uiso calc U . R 1.0 . .
C C14 0.79739(13) 0.52294(6) 0.58480(10) 0.0192(3) Uani d . . . 1.0 . .
H H14A 0.7716 0.5419 0.5256 0.023 Uiso calc U . R 1.0 . .
H H14B 0.8908 0.5227 0.5898 0.023 Uiso calc U . R 1.0 . .
C C15 0.75079(14) 0.45881(6) 0.58324(10) 0.0228(3) Uani d . . . 1.0 . .
H H15A 0.7715 0.4405 0.6439 0.027 Uiso calc U . R 1.0 . .
H H15B 0.6578 0.4589 0.5737 0.027 Uiso calc U . R 1.0 . .
C C16 0.80677(19) 0.42072(8) 0.50923(12) 0.0354(4) Uani d . . . 1.0 . .
H H16A 0.7733 0.3802 0.5126 0.053 Uiso calc U . R 1.0 . .
H H16B 0.8988 0.4198 0.5186 0.053 Uiso calc U . R 1.0 . .
H H16C 0.7843 0.4377 0.4487 0.053 Uiso calc U . R 1.0 . .
C C17 0.0721(4) 0.80070(15) 0.7721(3) 0.0231(8) Uani d . P . 0.483(4) A 1
H H17A 0.0185 0.785 0.7201 0.028 Uiso calc U P R 0.483(4) A 1
H H17B 0.0645 0.7735 0.8249 0.028 Uiso calc U P R 0.483(4) A 1
C C18 0.0275(4) 0.86106(19) 0.7971(3) 0.0246(8) Uani d . P . 0.483(4) A 1
H H18A -0.0634 0.8601 0.8097 0.029 Uiso calc U P R 0.483(4) A 1
H H18B 0.075 0.8757 0.8527 0.029 Uiso calc U P R 0.483(4) A 1
C C19 0.0335(3) 0.96052(14) 0.7402(3) 0.0295(8) Uani d . P . 0.517(4) A 1
H H19A -0.0345 0.9667 0.7834 0.035 Uiso calc U P R 0.517(4) A 1
H H19B 0.009 0.981 0.6819 0.035 Uiso calc U P R 0.517(4) A 1
C C20 0.1511(5) 0.9861(2) 0.7789(3) 0.0269(10) Uani d . P . 0.517(4) A 1
H H20A 0.1417 1.0297 0.7862 0.032 Uiso calc U P R 0.517(4) A 1
H H20B 0.1718 0.9686 0.8401 0.032 Uiso calc U P R 0.517(4) A 1
C C21 0.3749(5) 0.9776(2) 0.7579(4) 0.0270(10) Uani d . P . 0.483(4) A 1
H H21A 0.3799 1.0116 0.8012 0.032 Uiso calc U P R 0.483(4) A 1
H H21B 0.4342 0.9854 0.7088 0.032 Uiso calc U P R 0.483(4) A 1
C C22 0.4134(3) 0.92275(15) 0.8072(3) 0.0278(9) Uani d . P . 0.483(4) A 1
H H22A 0.4995 0.9269 0.8356 0.033 Uiso calc U P R 0.483(4) A 1
H H22B 0.3544 0.9136 0.8559 0.033 Uiso calc U P R 0.483(4) A 1
C C23 0.4134(3) 0.81784(18) 0.7832(3) 0.0214(7) Uani d . P . 0.483(4) A 1
H H23A 0.477 0.8184 0.8351 0.026 Uiso calc U P R 0.483(4) A 1
H H23B 0.4416 0.7884 0.738 0.026 Uiso calc U P R 0.483(4) A 1
C C24 0.2912(4) 0.79769(16) 0.8178(3) 0.0216(7) Uani d . P . 0.483(4) A 1
H H24A 0.2969 0.7559 0.839 0.026 Uiso calc U P R 0.483(4) A 1
H H24B 0.2661 0.823 0.8695 0.026 Uiso calc U P R 0.483(4) A 1
C C17A 0.1195(3) 0.80968(13) 0.8123(2) 0.0183(6) Uani d . P . 0.517(4) A 2
H H17C 0.1544 0.8339 0.8642 0.022 Uiso calc U P R 0.517(4) A 2
H H17D 0.0931 0.7705 0.8359 0.022 Uiso calc U P R 0.517(4) A 2
C C18A 0.0103(3) 0.84106(17) 0.7634(3) 0.0202(7) Uani d . P . 0.517(4) A 2
H H18C -0.0258 0.815 0.7141 0.024 Uiso calc U P R 0.517(4) A 2
H H18D -0.0563 0.8485 0.8074 0.024 Uiso calc U P R 0.517(4) A 2
C C19A 0.0621(3) 0.94353(14) 0.7923(2) 0.0191(7) Uani d . P . 0.483(4) A 2
H H19C 0.1127 0.929 0.8465 0.023 Uiso calc U P R 0.483(4) A 2
H H19D -0.0212 0.9569 0.8122 0.023 Uiso calc U P R 0.483(4) A 2
C C20A 0.1304(5) 0.9940(2) 0.7449(3) 0.0235(10) Uani d . P . 0.483(4) A 2
H H20C 0.0795 1.0074 0.6901 0.028 Uiso calc U P R 0.483(4) A 2
H H20D 0.1415 1.0282 0.7874 0.028 Uiso calc U P R 0.483(4) A 2
C C21A 0.3462(5) 0.9758(2) 0.7906(3) 0.0231(9) Uani d . P . 0.517(4) A 2
H H21C 0.3145 0.9591 0.848 0.028 Uiso calc U P R 0.517(4) A 2
H H21D 0.3736 1.0173 0.8022 0.028 Uiso calc U P R 0.517(4) A 2
C C22A 0.4550(3) 0.93862(13) 0.7577(2) 0.0207(7) Uani d . P . 0.517(4) A 2
H H22C 0.487 0.9561 0.701 0.025 Uiso calc U P R 0.517(4) A 2
H H22D 0.5248 0.9381 0.8052 0.025 Uiso calc U P R 0.517(4) A 2
C C23A 0.4088(3) 0.84251(16) 0.8169(2) 0.0182(6) Uani d . P . 0.517(4) A 2
H H23C 0.3664 0.8633 0.8669 0.022 Uiso calc U P R 0.517(4) A 2
H H23D 0.4957 0.832 0.8388 0.022 Uiso calc U P R 0.517(4) A 2
C C24A 0.3359(3) 0.78768(14) 0.7866(2) 0.0181(7) Uani d . P . 0.517(4) A 2
H H24C 0.384 0.7658 0.7408 0.022 Uiso calc U P R 0.517(4) A 2
H H24D 0.3265 0.7612 0.8401 0.022 Uiso calc U P R 0.517(4) A 2
C C25 0.24388(15) 0.75805(6) 0.54220(10) 0.0233(3) Uani d . . . 1.0 . .
H H25A 0.2218 0.7359 0.598 0.028 Uiso calc U . R 1.0 . .
H H25B 0.2846 0.7299 0.5006 0.028 Uiso calc U . R 1.0 . .
C C26 0.12662(15) 0.78226(7) 0.49555(10) 0.0251(3) Uani d . . . 1.0 . .
H H26A 0.1459 0.8012 0.4365 0.03 Uiso calc U . R 1.0 . .
H H26B 0.0644 0.7501 0.4833 0.03 Uiso calc U . R 1.0 . .
C C27 -0.01331(14) 0.86442(8) 0.51351(11) 0.0286(4) Uani d . . . 1.0 . .
H H27A -0.0669 0.8813 0.5609 0.034 Uiso calc U . R 1.0 . .
H H27B -0.0684 0.8417 0.4695 0.034 Uiso calc U . R 1.0 . .
C C28 0.04871(15) 0.91367(7) 0.46428(11) 0.0272(3) Uani d . . . 1.0 . .
H H28A 0.1018 0.8975 0.416 0.033 Uiso calc U . R 1.0 . .
H H28B -0.0154 0.9405 0.4351 0.033 Uiso calc U . R 1.0 . .
C C29 0.21401(17) 0.98516(7) 0.49214(11) 0.0290(4) Uani d . . . 1.0 . .
H H29A 0.2384 1.016 0.5381 0.035 Uiso calc U . R 1.0 . .
H H29B 0.1738 1.0054 0.438 0.035 Uiso calc U . R 1.0 . .
C C30 0.32984(15) 0.95318(7) 0.46384(10) 0.0259(3) Uani d . . . 1.0 . .
H H30A 0.3078 0.9234 0.4157 0.031 Uiso calc U . R 1.0 . .
H H30B 0.3911 0.9817 0.4394 0.031 Uiso calc U . R 1.0 . .
C C31 0.47240(13) 0.87888(7) 0.52480(11) 0.0245(3) Uani d . . . 1.0 . .
H H31A 0.5268 0.8714 0.5807 0.029 Uiso calc U . R 1.0 . .
H H31B 0.527 0.8926 0.4758 0.029 Uiso calc U . R 1.0 . .
C C32 0.40837(14) 0.82226(7) 0.49535(10) 0.0241(3) Uani d . . . 1.0 . .
H H32A 0.3565 0.8285 0.4379 0.029 Uiso calc U . R 1.0 . .
H H32B 0.4716 0.791 0.4844 0.029 Uiso calc U . R 1.0 . .
O O1 0.20753(9) 0.80289(4) 0.74531(7) 0.0201(2) Uani d . . . 1.0 . .
O O2 0.04792(10) 0.89766(4) 0.72320(7) 0.0217(2) Uani d . . . 1.0 . .
O O3 0.25012(10) 0.97363(5) 0.71825(7) 0.0223(2) Uani d . . . 1.0 . .
O O4 0.40996(10) 0.87748(4) 0.73950(7) 0.0213(2) Uani d . . . 1.0 . .
O O5 0.33107(10) 0.80518(5) 0.56748(7) 0.0218(2) Uani d . . . 1.0 . .
O O6 0.07881(10) 0.82480(5) 0.55665(7) 0.0235(2) Uani d . . . 1.0 . .
O O7 0.12374(10) 0.94476(5) 0.53098(7) 0.0253(2) Uani d . . . 1.0 . .
O O8 0.38170(10) 0.92487(5) 0.54373(7) 0.0257(2) Uani d . . . 1.0 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Li1 O1 . 2.273(3) ?
Li1 O5 . 2.286(3) ?
Li1 O6 . 2.320(3) ?
Li1 O4 . 2.328(3) ?
Li1 O2 . 2.329(3) ?
Li1 O3 . 2.409(3) ?
Li1 O7 . 2.444(3) ?
Li1 O8 . 2.462(3) ?
B1 C1 . 1.6512(18) ?
B1 C13 . 1.6516(19) ?
B1 C9 . 1.6520(18) ?
B1 C5 . 1.6524(18) ?
C1 C2 . 1.5390(18) ?
C1 C8 . 1.5420(19) ?
C1 H1A . 1.0 ?
C2 C3 . 1.5393(18) ?
C2 H2A . 0.99 ?
C2 H2B . 0.99 ?
C3 C4 . 1.5417(17) ?
C3 H3A . 0.99 ?
C3 H3B . 0.99 ?
C4 C5 . 1.5402(17) ?
C4 H4A . 0.99 ?
C4 H4B . 0.99 ?
C5 C6 . 1.5371(18) ?
C5 H5A . 1.0 ?
C6 C7 . 1.5427(18) ?
C6 H6A . 0.99 ?
C6 H6B . 0.99 ?
C7 C8 . 1.544(2) ?
C7 H7A . 0.99 ?
C7 H7B . 0.99 ?
C8 H8A . 0.99 ?
C8 H8B . 0.99 ?
C9 C10 . 1.5320(17) ?
C9 H9A . 0.99 ?
C9 H9B . 0.99 ?
C10 C11 . 1.5269(17) ?
C10 H10A . 0.99 ?
C10 H10B . 0.99 ?
C11 C12 . 1.5226(18) ?
C11 H11A . 0.99 ?
C11 H11B . 0.99 ?
C12 H12A . 0.98 ?
C12 H12B . 0.98 ?
C12 H12C . 0.98 ?
C13 C14 . 1.5328(18) ?
C13 H13A . 0.99 ?
C13 H13B . 0.99 ?
C14 C15 . 1.523(2) ?
C14 H14A . 0.99 ?
C14 H14B . 0.99 ?
C15 C16 . 1.520(2) ?
C15 H15A . 0.99 ?
C15 H15B . 0.99 ?
C16 H16A . 0.98 ?
C16 H16B . 0.98 ?
C16 H16C . 0.98 ?
C17 C18 . 1.488(5) ?
C17 O1 . 1.508(3) ?
C17 H17A . 0.99 ?
C17 H17B . 0.99 ?
C18 O2 . 1.380(4) ?
C18 H18A . 0.99 ?
C18 H18B . 0.99 ?
C19 O2 . 1.444(3) ?
C19 C20 . 1.463(7) ?
C19 H19A . 0.99 ?
C19 H19B . 0.99 ?
C20 O3 . 1.431(5) ?
C20 H20A . 0.99 ?
C20 H20B . 0.99 ?
C21 O3 . 1.423(6) ?
C21 C22 . 1.475(7) ?
C21 H21A . 0.99 ?
C21 H21B . 0.99 ?
C22 O4 . 1.416(3) ?
C22 H22A . 0.99 ?
C22 H22B . 0.99 ?
C23 O4 . 1.484(4) ?
C23 C24 . 1.484(5) ?
C23 H23A . 0.99 ?
C23 H23B . 0.99 ?
C24 O1 . 1.353(3) ?
C24 H24A . 0.99 ?
C24 H24B . 0.99 ?
C17A O1 . 1.391(3) ?
C17A C18A . 1.507(5) ?
C17A H17C . 0.99 ?
C17A H17D . 0.99 ?
C18A O2 . 1.464(4) ?
C18A H18C . 0.99 ?
C18A H18D . 0.99 ?
C19A O2 . 1.444(3) ?
C19A C20A . 1.527(6) ?
C19A H19C . 0.99 ?
C19A H19D . 0.99 ?
C20A O3 . 1.422(6) ?
C20A H20C . 0.99 ?
C20A H20D . 0.99 ?
C21A O3 . 1.433(5) ?
C21A C22A . 1.520(6) ?
C21A H21C . 0.99 ?
C21A H21D . 0.99 ?
C22A O4 . 1.475(3) ?
C22A H22C . 0.99 ?
C22A H22D . 0.99 ?
C23A O4 . 1.376(3) ?
C23A C24A . 1.510(5) ?
C23A H23C . 0.99 ?
C23A H23D . 0.99 ?
C24A O1 . 1.503(3) ?
C24A H24C . 0.99 ?
C24A H24D . 0.99 ?
C25 O5 . 1.4429(18) ?
C25 C26 . 1.492(2) ?
C25 H25A . 0.99 ?
C25 H25B . 0.99 ?
C26 O6 . 1.4166(18) ?
C26 H26A . 0.99 ?
C26 H26B . 0.99 ?
C27 O6 . 1.4444(18) ?
C27 C28 . 1.489(2) ?
C27 H27A . 0.99 ?
C27 H27B . 0.99 ?
C28 O7 . 1.4124(18) ?
C28 H28A . 0.99 ?
C28 H28B . 0.99 ?
C29 O7 . 1.454(2) ?
C29 C30 . 1.498(2) ?
C29 H29A . 0.99 ?
C29 H29B . 0.99 ?
C30 O8 . 1.4155(18) ?
C30 H30A . 0.99 ?
C30 H30B . 0.99 ?
C31 O8 . 1.4474(18) ?
C31 C32 . 1.496(2) ?
C31 H31A . 0.99 ?
C31 H31B . 0.99 ?
C32 O5 . 1.4164(17) ?
C32 H32A . 0.99 ?
C32 H32B . 0.99 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Li1 O5 . . 80.94(9) ?
O1 Li1 O6 . . 83.29(9) ?
O5 Li1 O6 . . 72.08(8) ?
O1 Li1 O4 . . 72.75(8) ?
O5 Li1 O4 . . 83.45(9) ?
O6 Li1 O4 . . 148.14(12) ?
O1 Li1 O2 . . 72.79(8) ?
O5 Li1 O2 . . 142.85(12) ?
O6 Li1 O2 . . 79.06(8) ?
O4 Li1 O2 . . 112.18(10) ?
O1 Li1 O3 . . 112.15(10) ?
O5 Li1 O3 . . 145.22(12) ?
O6 Li1 O3 . . 139.14(12) ?
O4 Li1 O3 . . 71.12(8) ?
O2 Li1 O3 . . 70.81(8) ?
O1 Li1 O7 . . 146.95(12) ?
O5 Li1 O7 . . 109.08(10) ?
O6 Li1 O7 . . 70.93(8) ?
O4 Li1 O7 . . 138.28(12) ?
O2 Li1 O7 . . 82.08(8) ?
O3 Li1 O7 . . 78.00(8) ?
O1 Li1 O8 . . 142.16(12) ?
O5 Li1 O8 . . 71.20(8) ?
O6 Li1 O8 . . 110.67(10) ?
O4 Li1 O8 . . 78.96(8) ?
O2 Li1 O8 . . 142.86(12) ?
O3 Li1 O8 . . 80.73(8) ?
O7 Li1 O8 . . 68.78(7) ?
C1 B1 C13 . . 111.72(10) ?
C1 B1 C9 . . 109.96(10) ?
C13 B1 C9 . . 109.75(10) ?
C1 B1 C5 . . 102.62(10) ?
C13 B1 C5 . . 110.29(10) ?
C9 B1 C5 . . 112.36(10) ?
C2 C1 C8 . . 112.55(11) ?
C2 C1 B1 . . 110.64(10) ?
C8 C1 B1 . . 110.75(11) ?
C2 C1 H1A . . 107.6 ?
C8 C1 H1A . . 107.6 ?
B1 C1 H1A . . 107.6 ?
C1 C2 C3 . . 114.31(11) ?
C1 C2 H2A . . 108.7 ?
C3 C2 H2A . . 108.7 ?
C1 C2 H2B . . 108.7 ?
C3 C2 H2B . . 108.7 ?
H2A C2 H2B . . 107.6 ?
C2 C3 C4 . . 115.10(10) ?
C2 C3 H3A . . 108.5 ?
C4 C3 H3A . . 108.5 ?
C2 C3 H3B . . 108.5 ?
C4 C3 H3B . . 108.5 ?
H3A C3 H3B . . 107.5 ?
C5 C4 C3 . . 115.62(10) ?
C5 C4 H4A . . 108.4 ?
C3 C4 H4A . . 108.4 ?
C5 C4 H4B . . 108.4 ?
C3 C4 H4B . . 108.4 ?
H4A C4 H4B . . 107.4 ?
C6 C5 C4 . . 112.66(10) ?
C6 C5 B1 . . 110.29(10) ?
C4 C5 B1 . . 111.01(10) ?
C6 C5 H5A . . 107.5 ?
C4 C5 H5A . . 107.5 ?
B1 C5 H5A . . 107.5 ?
C5 C6 C7 . . 114.49(11) ?
C5 C6 H6A . . 108.6 ?
C7 C6 H6A . . 108.6 ?
C5 C6 H6B . . 108.6 ?
C7 C6 H6B . . 108.6 ?
H6A C6 H6B . . 107.6 ?
C6 C7 C8 . . 115.34(11) ?
C6 C7 H7A . . 108.4 ?
C8 C7 H7A . . 108.4 ?
C6 C7 H7B . . 108.4 ?
C8 C7 H7B . . 108.4 ?
H7A C7 H7B . . 107.5 ?
C1 C8 C7 . . 115.69(11) ?
C1 C8 H8A . . 108.4 ?
C7 C8 H8A . . 108.4 ?
C1 C8 H8B . . 108.4 ?
C7 C8 H8B . . 108.4 ?
H8A C8 H8B . . 107.4 ?
C10 C9 B1 . . 116.74(10) ?
C10 C9 H9A . . 108.1 ?
B1 C9 H9A . . 108.1 ?
C10 C9 H9B . . 108.1 ?
B1 C9 H9B . . 108.1 ?
H9A C9 H9B . . 107.3 ?
C11 C10 C9 . . 113.88(11) ?
C11 C10 H10A . . 108.8 ?
C9 C10 H10A . . 108.8 ?
C11 C10 H10B . . 108.8 ?
C9 C10 H10B . . 108.8 ?
H10A C10 H10B . . 107.7 ?
C12 C11 C10 . . 114.46(11) ?
C12 C11 H11A . . 108.6 ?
C10 C11 H11A . . 108.6 ?
C12 C11 H11B . . 108.6 ?
C10 C11 H11B . . 108.6 ?
H11A C11 H11B . . 107.6 ?
C11 C12 H12A . . 109.5 ?
C11 C12 H12B . . 109.5 ?
H12A C12 H12B . . 109.5 ?
C11 C12 H12C . . 109.5 ?
H12A C12 H12C . . 109.5 ?
H12B C12 H12C . . 109.5 ?
C14 C13 B1 . . 116.66(11) ?
C14 C13 H13A . . 108.1 ?
B1 C13 H13A . . 108.1 ?
C14 C13 H13B . . 108.1 ?
B1 C13 H13B . . 108.1 ?
H13A C13 H13B . . 107.3 ?
C15 C14 C13 . . 114.82(12) ?
C15 C14 H14A . . 108.6 ?
C13 C14 H14A . . 108.6 ?
C15 C14 H14B . . 108.6 ?
C13 C14 H14B . . 108.6 ?
H14A C14 H14B . . 107.5 ?
C16 C15 C14 . . 113.96(13) ?
C16 C15 H15A . . 108.8 ?
C14 C15 H15A . . 108.8 ?
C16 C15 H15B . . 108.8 ?
C14 C15 H15B . . 108.8 ?
H15A C15 H15B . . 107.7 ?
C15 C16 H16A . . 109.5 ?
C15 C16 H16B . . 109.5 ?
H16A C16 H16B . . 109.5 ?
C15 C16 H16C . . 109.5 ?
H16A C16 H16C . . 109.5 ?
H16B C16 H16C . . 109.5 ?
C18 C17 O1 . . 110.6(3) ?
C18 C17 H17A . . 109.5 ?
O1 C17 H17A . . 109.5 ?
C18 C17 H17B . . 109.5 ?
O1 C17 H17B . . 109.5 ?
H17A C17 H17B . . 108.1 ?
O2 C18 C17 . . 106.8(3) ?
O2 C18 H18A . . 110.4 ?
C17 C18 H18A . . 110.4 ?
O2 C18 H18B . . 110.4 ?
C17 C18 H18B . . 110.4 ?
H18A C18 H18B . . 108.6 ?
O2 C19 C20 . . 110.8(3) ?
O2 C19 H19A . . 109.5 ?
C20 C19 H19A . . 109.5 ?
O2 C19 H19B . . 109.5 ?
C20 C19 H19B . . 109.5 ?
H19A C19 H19B . . 108.1 ?
O3 C20 C19 . . 108.8(3) ?
O3 C20 H20A . . 109.9 ?
C19 C20 H20A . . 109.9 ?
O3 C20 H20B . . 109.9 ?
C19 C20 H20B . . 109.9 ?
H20A C20 H20B . . 108.3 ?
O3 C21 C22 . . 112.1(4) ?
O3 C21 H21A . . 109.2 ?
C22 C21 H21A . . 109.2 ?
O3 C21 H21B . . 109.2 ?
C22 C21 H21B . . 109.2 ?
H21A C21 H21B . . 107.9 ?
O4 C22 C21 . . 105.3(3) ?
O4 C22 H22A . . 110.7 ?
C21 C22 H22A . . 110.7 ?
O4 C22 H22B . . 110.7 ?
C21 C22 H22B . . 110.7 ?
H22A C22 H22B . . 108.8 ?
O4 C23 C24 . . 114.7(3) ?
O4 C23 H23A . . 108.6 ?
C24 C23 H23A . . 108.6 ?
O4 C23 H23B . . 108.6 ?
C24 C23 H23B . . 108.6 ?
H23A C23 H23B . . 107.6 ?
O1 C24 C23 . . 105.1(3) ?
O1 C24 H24A . . 110.7 ?
C23 C24 H24A . . 110.7 ?
O1 C24 H24B . . 110.7 ?
C23 C24 H24B . . 110.7 ?
H24A C24 H24B . . 108.8 ?
O1 C17A C18A . . 104.3(3) ?
O1 C17A H17C . . 110.9 ?
C18A C17A H17C . . 110.9 ?
O1 C17A H17D . . 110.9 ?
C18A C17A H17D . . 110.9 ?
H17C C17A H17D . . 108.9 ?
O2 C18A C17A . . 112.2(3) ?
O2 C18A H18C . . 109.2 ?
C17A C18A H18C . . 109.2 ?
O2 C18A H18D . . 109.2 ?
C17A C18A H18D . . 109.2 ?
H18C C18A H18D . . 107.9 ?
O2 C19A C20A . . 104.5(3) ?
O2 C19A H19C . . 110.8 ?
C20A C19A H19C . . 110.8 ?
O2 C19A H19D . . 110.8 ?
C20A C19A H19D . . 110.8 ?
H19C C19A H19D . . 108.9 ?
O3 C20A C19A . . 109.5(3) ?
O3 C20A H20C . . 109.8 ?
C19A C20A H20C . . 109.8 ?
O3 C20A H20D . . 109.8 ?
C19A C20A H20D . . 109.8 ?
H20C C20A H20D . . 108.2 ?
O3 C21A C22A . . 105.9(3) ?
O3 C21A H21C . . 110.5 ?
C22A C21A H21C . . 110.5 ?
O3 C21A H21D . . 110.5 ?
C22A C21A H21D . . 110.5 ?
H21C C21A H21D . . 108.7 ?
O4 C22A C21A . . 108.9(3) ?
O4 C22A H22C . . 109.9 ?
C21A C22A H22C . . 109.9 ?
O4 C22A H22D . . 109.9 ?
C21A C22A H22D . . 109.9 ?
H22C C22A H22D . . 108.3 ?
O4 C23A C24A . . 104.5(3) ?
O4 C23A H23C . . 110.9 ?
C24A C23A H23C . . 110.9 ?
O4 C23A H23D . . 110.9 ?
C24A C23A H23D . . 110.9 ?
H23C C23A H23D . . 108.9 ?
O1 C24A C23A . . 112.0(2) ?
O1 C24A H24C . . 109.2 ?
C23A C24A H24C . . 109.2 ?
O1 C24A H24D . . 109.2 ?
C23A C24A H24D . . 109.2 ?
H24C C24A H24D . . 107.9 ?
O5 C25 C26 . . 111.09(12) ?
O5 C25 H25A . . 109.4 ?
C26 C25 H25A . . 109.4 ?
O5 C25 H25B . . 109.4 ?
C26 C25 H25B . . 109.4 ?
H25A C25 H25B . . 108.0 ?
O6 C26 C25 . . 105.96(12) ?
O6 C26 H26A . . 110.5 ?
C25 C26 H26A . . 110.5 ?
O6 C26 H26B . . 110.5 ?
C25 C26 H26B . . 110.5 ?
H26A C26 H26B . . 108.7 ?
O6 C27 C28 . . 111.26(12) ?
O6 C27 H27A . . 109.4 ?
C28 C27 H27A . . 109.4 ?
O6 C27 H27B . . 109.4 ?
C28 C27 H27B . . 109.4 ?
H27A C27 H27B . . 108.0 ?
O7 C28 C27 . . 106.47(12) ?
O7 C28 H28A . . 110.4 ?
C27 C28 H28A . . 110.4 ?
O7 C28 H28B . . 110.4 ?
C27 C28 H28B . . 110.4 ?
H28A C28 H28B . . 108.6 ?
O7 C29 C30 . . 111.81(12) ?
O7 C29 H29A . . 109.3 ?
C30 C29 H29A . . 109.3 ?
O7 C29 H29B . . 109.3 ?
C30 C29 H29B . . 109.3 ?
H29A C29 H29B . . 107.9 ?
O8 C30 C29 . . 106.35(12) ?
O8 C30 H30A . . 110.5 ?
C29 C30 H30A . . 110.5 ?
O8 C30 H30B . . 110.5 ?
C29 C30 H30B . . 110.5 ?
H30A C30 H30B . . 108.6 ?
O8 C31 C32 . . 111.41(12) ?
O8 C31 H31A . . 109.3 ?
C32 C31 H31A . . 109.3 ?
O8 C31 H31B . . 109.3 ?
C32 C31 H31B . . 109.3 ?
H31A C31 H31B . . 108.0 ?
O5 C32 C31 . . 106.76(12) ?
O5 C32 H32A . . 110.4 ?
C31 C32 H32A . . 110.4 ?
O5 C32 H32B . . 110.4 ?
C31 C32 H32B . . 110.4 ?
H32A C32 H32B . . 108.6 ?
C17A O1 C24A . . 111.7(2) ?
C24 O1 C17 . . 113.2(3) ?
C24 O1 Li1 . . 119.61(17) ?
C17A O1 Li1 . . 117.80(15) ?
C24A O1 Li1 . . 108.47(16) ?
C17 O1 Li1 . . 108.49(16) ?
C18 O2 C19 . . 115.3(3) ?
C19A O2 C18A . . 111.3(2) ?
C18 O2 Li1 . . 116.23(17) ?
C19 O2 Li1 . . 111.34(16) ?
C19A O2 Li1 . . 114.82(15) ?
C18A O2 Li1 . . 106.54(16) ?
C21 O3 C20 . . 115.7(3) ?
C20A O3 C21A . . 113.7(3) ?
C20A O3 Li1 . . 110.0(2) ?
C21 O3 Li1 . . 107.9(2) ?
C20 O3 Li1 . . 113.4(2) ?
C21A O3 Li1 . . 114.4(2) ?
C23A O4 C22A . . 113.6(2) ?
C22 O4 C23 . . 110.5(2) ?
C23A O4 Li1 . . 117.39(15) ?
C22 O4 Li1 . . 114.00(16) ?
C22A O4 Li1 . . 110.62(14) ?
C23 O4 Li1 . . 105.64(16) ?
C32 O5 C25 . . 113.33(11) ?
C32 O5 Li1 . . 118.00(11) ?
C25 O5 Li1 . . 109.74(10) ?
C26 O6 C27 . . 113.41(11) ?
C26 O6 Li1 . . 115.88(11) ?
C27 O6 Li1 . . 110.45(11) ?
C28 O7 C29 . . 113.66(12) ?
C28 O7 Li1 . . 112.56(11) ?
C29 O7 Li1 . . 110.78(10) ?
C30 O8 C31 . . 113.61(11) ?
C30 O8 Li1 . . 115.71(11) ?
C31 O8 Li1 . . 105.82(10) ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C13 B1 C1 C2 . . . . 54.68(14) ?
C9 B1 C1 C2 . . . . 176.80(11) ?
C5 B1 C1 C2 . . . . -63.46(13) ?
C13 B1 C1 C8 . . . . -179.81(10) ?
C9 B1 C1 C8 . . . . -57.69(13) ?
C5 B1 C1 C8 . . . . 62.05(12) ?
C8 C1 C2 C3 . . . . -68.08(14) ?
B1 C1 C2 C3 . . . . 56.41(15) ?
C1 C2 C3 C4 . . . . -42.51(16) ?
C2 C3 C4 C5 . . . . 40.86(16) ?
C3 C4 C5 C6 . . . . 71.60(14) ?
C3 C4 C5 B1 . . . . -52.66(14) ?
C1 B1 C5 C6 . . . . -64.29(12) ?
C13 B1 C5 C6 . . . . 176.56(10) ?
C9 B1 C5 C6 . . . . 53.77(13) ?
C1 B1 C5 C4 . . . . 61.31(12) ?
C13 B1 C5 C4 . . . . -57.84(13) ?
C9 B1 C5 C4 . . . . 179.37(10) ?
C4 C5 C6 C7 . . . . -68.47(14) ?
B1 C5 C6 C7 . . . . 56.19(14) ?
C5 C6 C7 C8 . . . . -41.44(16) ?
C2 C1 C8 C7 . . . . 72.15(14) ?
B1 C1 C8 C7 . . . . -52.28(15) ?
C6 C7 C8 C1 . . . . 39.61(16) ?
C1 B1 C9 C10 . . . . 169.42(11) ?
C13 B1 C9 C10 . . . . -67.30(14) ?
C5 B1 C9 C10 . . . . 55.79(15) ?
B1 C9 C10 C11 . . . . 177.01(11) ?
C9 C10 C11 C12 . . . . -179.09(11) ?
C1 B1 C13 C14 . . . . 60.62(14) ?
C9 B1 C13 C14 . . . . -61.62(14) ?
C5 B1 C13 C14 . . . . 174.07(11) ?
B1 C13 C14 C15 . . . . -168.62(11) ?
C13 C14 C15 C16 . . . . -176.16(13) ?
O1 C17 C18 O2 . . . . 55.4(5) ?
O2 C19 C20 O3 . . . . 55.7(4) ?
O3 C21 C22 O4 . . . . 61.9(5) ?
O4 C23 C24 O1 . . . . 53.3(5) ?
O1 C17A C18A O2 . . . . -57.4(4) ?
O2 C19A C20A O3 . . . . -61.3(4) ?
O3 C21A C22A O4 . . . . -59.2(4) ?
O4 C23A C24A O1 . . . . -55.5(4) ?
O5 C25 C26 O6 . . . . -55.30(15) ?
O6 C27 C28 O7 . . . . -60.08(16) ?
O7 C29 C30 O8 . . . . -58.33(16) ?
O8 C31 C32 O5 . . . . -58.44(15) ?
C23 C24 O1 C17 . . . . -164.3(3) ?
C23 C24 O1 Li1 . . . . -34.4(4) ?
C18A C17A O1 C24A . . . . 164.4(3) ?
C18A C17A O1 Li1 . . . . 37.9(3) ?
C23A C24A O1 C17A . . . . -84.5(3) ?
C23A C24A O1 Li1 . . . . 46.9(3) ?
C18 C17 O1 C24 . . . . 86.9(4) ?
C18 C17 O1 Li1 . . . . -48.4(4) ?
C17 C18 O2 C19 . . . . -168.6(3) ?
C17 C18 O2 Li1 . . . . -35.6(4) ?
C20 C19 O2 C18 . . . . 86.2(4) ?
C20 C19 O2 Li1 . . . . -49.0(4) ?
C20A C19A O2 C18A . . . . 167.0(3) ?
C20A C19A O2 Li1 . . . . 45.9(3) ?
C17A C18A O2 C19A . . . . -77.6(3) ?
C17A C18A O2 Li1 . . . . 48.3(3) ?
C19A C20A O3 C21A . . . . -83.0(4) ?
C19A C20A O3 Li1 . . . . 46.8(4) ?
C22 C21 O3 C20 . . . . 82.8(4) ?
C22 C21 O3 Li1 . . . . -45.4(4) ?
C19 C20 O3 C21 . . . . -160.2(3) ?
C19 C20 O3 Li1 . . . . -34.8(4) ?
C22A C21A O3 C20A . . . . 166.0(3) ?
C22A C21A O3 Li1 . . . . 38.4(4) ?
C24A C23A O4 C22A . . . . 168.7(3) ?
C24A C23A O4 Li1 . . . . 37.5(3) ?
C21 C22 O4 C23 . . . . -165.0(3) ?
C21 C22 O4 Li1 . . . . -46.2(4) ?
C21A C22A O4 C23A . . . . -82.7(3) ?
C21A C22A O4 Li1 . . . . 51.8(3) ?
C24 C23 O4 C22 . . . . 78.5(4) ?
C24 C23 O4 Li1 . . . . -45.2(4) ?
C31 C32 O5 C25 . . . . 168.22(11) ?
C31 C32 O5 Li1 . . . . 37.99(15) ?
C26 C25 O5 C32 . . . . -84.64(15) ?
C26 C25 O5 Li1 . . . . 49.62(14) ?
C25 C26 O6 C27 . . . . 163.65(12) ?
C25 C26 O6 Li1 . . . . 34.36(15) ?
C28 C27 O6 C26 . . . . -81.61(16) ?
C28 C27 O6 Li1 . . . . 50.39(15) ?
C27 C28 O7 C29 . . . . 166.01(12) ?
C27 C28 O7 Li1 . . . . 39.04(15) ?
C30 C29 O7 C28 . . . . -81.03(16) ?
C30 C29 O7 Li1 . . . . 46.87(15) ?
C29 C30 O8 C31 . . . . 163.61(12) ?
C29 C30 O8 Li1 . . . . 40.89(16) ?
C32 C31 O8 C30 . . . . -79.61(15) ?
C32 C31 O8 Li1 . . . . 48.41(14) ?

####################################################################### 
# 
# 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_42
_database_code_depnum_ccdc_archive 'CCDC 1457748'
_audit_update_record             
;
2016-08-01 deposited with the CCDC.
2016-08-11 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H56 B2 Li2 O6'
_chemical_formula_iupac          ?
_chemical_formula_weight         524.22

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.3308(4)
_cell_length_b                   9.3831(5)
_cell_length_c                   10.3351(5)
_cell_angle_alpha                98.430(2)
_cell_angle_beta                 106.326(2)
_cell_angle_gamma                90.671(2)
_cell_volume                     765.74(7)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9027
_cell_measurement_theta_min      2.1974
_cell_measurement_theta_max      26.3411
_cell_measurement_temperature    101.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.536
_exptl_crystal_size_mid          0.482
_exptl_crystal_size_min          0.429
_exptl_crystal_density_diffrn    1.137
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             288

_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   'SADABS - Bruker AXS'
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_T_max  0.97

_exptl_special_details           
;
;

_diffrn_ambient_temperature      101.(2)

_diffrn_source                   'fine-focus tube'
_diffrn_source_type              ?

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Bruker KAPPA APEXII CCD'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            16573
_diffrn_reflns_av_R_equivalents  0.0187
_diffrn_reflns_av_unetI/netI     0.0120
_diffrn_reflns_theta_min         2.20
_diffrn_reflns_theta_max         26.42
_diffrn_reflns_theta_full        26.42
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       12

_refine_special_details          
;

Refined as a 2-component twin.
;

_reflns_number_total             3134
_reflns_number_gt                2814
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0530
_refine_ls_wR_factor_gt          0.1448
_refine_ls_wR_factor_ref         0.1492
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_refine_ls_number_reflns         3134
_refine_ls_number_parameters     184
_refine_ls_number_restraints     4
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0745P)²+0.5935P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.561
_refine_diff_density_min         -0.448
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'Bruker Instrument Service v2014.5.0.0'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'XT, VERSION 2014/4'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B B1 0.47622(19) 0.57092(17) 0.30244(16) 0.0138(3) Uani d . . . 1.0 . .
O O1 0.65189(12) 0.59106(11) 0.39875(10) 0.0172(3) Uani d . . . 1.0 . .
O O2 0.41479(13) 0.41488(10) 0.28563(10) 0.0169(3) Uani d . . . 1.0 . .
O O3 0.86952(15) 0.77137(14) 0.66953(11) 0.0300(3) Uani d . . . 1.0 . .
Li Li1 0.6796(3) 0.6374(3) 0.5846(3) 0.0234(6) Uani d . . . 1.0 . .
C C1 0.35809(18) 0.66972(15) 0.37579(14) 0.0157(3) Uani d . . . 1.0 . .
H H1A 0.3653 0.6375 0.4652 0.019 Uiso calc U . R 1.0 . .
C C2 0.4244(2) 0.82837(16) 0.40416(15) 0.0200(3) Uani d . . . 1.0 . .
H H2A 0.3464 0.8883 0.4422 0.024 Uiso calc U . R 1.0 . .
H H2B 0.5341 0.8379 0.4749 0.024 Uiso calc U . R 1.0 . .
C C3 0.4461(2) 0.88905(16) 0.27956(16) 0.0235(3) Uani d . . . 1.0 . .
H H3A 0.5166 0.9801 0.3118 0.028 Uiso calc U . R 1.0 . .
H H3B 0.3348 0.9126 0.2241 0.028 Uiso calc U . R 1.0 . .
C C4 0.5258(2) 0.78653(16) 0.18794(16) 0.0211(3) Uani d . . . 1.0 . .
H H4A 0.6482 0.7905 0.2316 0.025 Uiso calc U . R 1.0 . .
H H4B 0.5076 0.8225 0.0998 0.025 Uiso calc U . R 1.0 . .
C C5 0.45935(17) 0.62777(15) 0.15862(14) 0.0151(3) Uani d . . . 1.0 . .
H H5A 0.5308 0.5693 0.1102 0.018 Uiso calc U . R 1.0 . .
C C6 0.27561(19) 0.60278(17) 0.07020(15) 0.0213(3) Uani d . . . 1.0 . .
H H6A 0.2645 0.6433 -0.0149 0.026 Uiso calc U . R 1.0 . .
H H6B 0.2492 0.4975 0.0443 0.026 Uiso calc U . R 1.0 . .
C C7 0.14488(19) 0.66845(18) 0.13730(16) 0.0239(4) Uani d . . . 1.0 . .
H H7A 0.0328 0.6249 0.0836 0.029 Uiso calc U . R 1.0 . .
H H7B 0.1442 0.7732 0.1332 0.029 Uiso calc U . R 1.0 . .
C C8 0.17471(18) 0.64691(16) 0.28675(16) 0.0197(3) Uani d . . . 1.0 . .
H H8A 0.1339 0.5477 0.2879 0.024 Uiso calc U . R 1.0 . .
H H8B 0.1065 0.7146 0.3286 0.024 Uiso calc U . R 1.0 . .
C C9 0.7859(2) 0.5337(2) 0.35341(18) 0.0300(4) Uani d . . . 1.0 . .
H H9A 0.7778 0.5585 0.263 0.045 Uiso calc U . R 1.0 . .
H H9B 0.7806 0.4285 0.3479 0.045 Uiso calc U . R 1.0 . .
H H9C 0.8923 0.5743 0.4178 0.045 Uiso calc U . R 1.0 . .
C C10 0.4606(2) 0.30831(17) 0.1932(2) 0.0302(4) Uani d . . . 1.0 . .
H H10A 0.5268 0.2378 0.2435 0.045 Uiso calc U . R 1.0 . .
H H10B 0.5274 0.3538 0.1445 0.045 Uiso calc U . R 1.0 . .
H H10C 0.3594 0.2594 0.1275 0.045 Uiso calc U . R 1.0 . .
C C11 0.9612(3) 0.7951(3) 0.81120(19) 0.0469(6) Uani d . . . 1.0 . .
H H11A 1.0049 0.7036 0.8399 0.056 Uiso calc U . R 1.0 . .
H H11B 0.8875 0.8325 0.8672 0.056 Uiso calc U . R 1.0 . .
C C12 1.1017(3) 0.9019(2) 0.8296(2) 0.0476(6) Uani d . . . 1.0 . .
H H12A 1.1102 0.9766 0.9099 0.057 Uiso calc U . R 1.0 A 1
H H12B 1.209 0.8538 0.8433 0.057 Uiso calc U . R 1.0 A 1
C C13 1.0654(5) 0.9640(5) 0.7096(5) 0.0386(8) Uani d . P . 0.543(5) B 1
H H13A 1.1685 0.9756 0.6816 0.046 Uiso calc U P DR 0.543(5) B 1
H H13B 1.0211 1.0604 0.7256 0.046 Uiso calc U P R 0.543(5) B 1
C C13A 1.1092(7) 0.9063(6) 0.6775(6) 0.0386(8) Uani d . P D 0.457(5) B 2
H H13C 1.142(6) 1.008(3) 0.672(5) 0.046 Uiso d U P D 0.457(5) B 2
H H13D 1.167(3) 0.907(3) 0.744(2) 0.046 Uiso d U P D 0.457(5) B 2
C C14 0.9392(3) 0.8682(2) 0.6011(2) 0.0412(5) Uani d . . . 1.0 . .
H H14A 0.8507 0.9251 0.5501 0.049 Uiso calc U . DR 1.0 B 1
H H14B 0.9924 0.8136 0.5362 0.049 Uiso calc U . DR 1.0 B 1


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
B1 O1 . 1.5125(18) ?
B1 O2 . 1.5145(18) ?
B1 C5 . 1.622(2) ?
B1 C1 . 1.624(2) ?
O1 C9 . 1.4104(18) ?
O1 Li1 . 1.854(3) ?
O2 C10 . 1.4112(18) ?
O2 Li1 2_666 1.853(3) ?
O3 C11 . 1.431(2) ?
O3 C14 . 1.438(2) ?
O3 Li1 . 1.924(3) ?
Li1 O2 2_666 1.853(3) ?
C1 C2 . 1.5391(19) ?
C1 C8 . 1.540(2) ?
C1 H1A . 1.0 ?
C2 C3 . 1.536(2) ?
C2 H2A . 0.99 ?
C2 H2B . 0.99 ?
C3 C4 . 1.538(2) ?
C3 H3A . 0.99 ?
C3 H3B . 0.99 ?
C4 C5 . 1.5399(19) ?
C4 H4A . 0.99 ?
C4 H4B . 0.99 ?
C5 C6 . 1.541(2) ?
C5 H5A . 1.0 ?
C6 C7 . 1.537(2) ?
C6 H6A . 0.99 ?
C6 H6B . 0.99 ?
C7 C8 . 1.538(2) ?
C7 H7A . 0.99 ?
C7 H7B . 0.99 ?
C8 H8A . 0.99 ?
C8 H8B . 0.99 ?
C9 H9A . 0.98 ?
C9 H9B . 0.98 ?
C9 H9C . 0.98 ?
C10 H10A . 0.98 ?
C10 H10B . 0.98 ?
C10 H10C . 0.98 ?
C11 C12 . 1.484(3) ?
C11 H11A . 0.99 ?
C11 H11B . 0.99 ?
C12 C13 . 1.406(5) ?
C12 C13A . 1.598(6) ?
C12 H12A . 0.99 ?
C12 H12B . 0.99 ?
C12 H13D . 1.17(3) ?
C13 C14 . 1.480(5) ?
C13 H13A . 0.99 ?
C13 H13B . 0.99 ?
C13A C14 . 1.426(5) ?
C13A H13C . 1.006(19) ?
C13A H13D . 0.722(15) ?
C14 H14A . 0.99 ?
C14 H14B . 0.99 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 B1 O2 . . 108.83(11) ?
O1 B1 C5 . . 113.52(11) ?
O2 B1 C5 . . 113.42(11) ?
O1 B1 C1 . . 106.97(11) ?
O2 B1 C1 . . 107.74(11) ?
C5 B1 C1 . . 105.97(11) ?
C9 O1 B1 . . 119.30(11) ?
C9 O1 Li1 . . 119.11(13) ?
B1 O1 Li1 . . 118.84(12) ?
C10 O2 B1 . . 120.54(11) ?
C10 O2 Li1 . 2_666 120.42(13) ?
B1 O2 Li1 . 2_666 117.63(12) ?
C11 O3 C14 . . 108.64(14) ?
C11 O3 Li1 . . 126.03(13) ?
C14 O3 Li1 . . 125.29(13) ?
O2 Li1 O1 2_666 . 138.60(16) ?
O2 Li1 O3 2_666 . 110.51(14) ?
O1 Li1 O3 . . 110.78(13) ?
C2 C1 C8 . . 112.99(12) ?
C2 C1 B1 . . 109.34(11) ?
C8 C1 B1 . . 109.66(11) ?
C2 C1 H1A . . 108.2 ?
C8 C1 H1A . . 108.2 ?
B1 C1 H1A . . 108.2 ?
C3 C2 C1 . . 115.15(12) ?
C3 C2 H2A . . 108.5 ?
C1 C2 H2A . . 108.5 ?
C3 C2 H2B . . 108.5 ?
C1 C2 H2B . . 108.5 ?
H2A C2 H2B . . 107.5 ?
C2 C3 C4 . . 114.39(12) ?
C2 C3 H3A . . 108.7 ?
C4 C3 H3A . . 108.7 ?
C2 C3 H3B . . 108.7 ?
C4 C3 H3B . . 108.7 ?
H3A C3 H3B . . 107.6 ?
C3 C4 C5 . . 115.45(12) ?
C3 C4 H4A . . 108.4 ?
C5 C4 H4A . . 108.4 ?
C3 C4 H4B . . 108.4 ?
C5 C4 H4B . . 108.4 ?
H4A C4 H4B . . 107.5 ?
C4 C5 C6 . . 113.93(12) ?
C4 C5 B1 . . 108.91(11) ?
C6 C5 B1 . . 108.72(11) ?
C4 C5 H5A . . 108.4 ?
C6 C5 H5A . . 108.4 ?
B1 C5 H5A . . 108.4 ?
C7 C6 C5 . . 115.56(12) ?
C7 C6 H6A . . 108.4 ?
C5 C6 H6A . . 108.4 ?
C7 C6 H6B . . 108.4 ?
C5 C6 H6B . . 108.4 ?
H6A C6 H6B . . 107.5 ?
C6 C7 C8 . . 114.42(12) ?
C6 C7 H7A . . 108.7 ?
C8 C7 H7A . . 108.7 ?
C6 C7 H7B . . 108.7 ?
C8 C7 H7B . . 108.7 ?
H7A C7 H7B . . 107.6 ?
C7 C8 C1 . . 115.31(12) ?
C7 C8 H8A . . 108.4 ?
C1 C8 H8A . . 108.4 ?
C7 C8 H8B . . 108.4 ?
C1 C8 H8B . . 108.4 ?
H8A C8 H8B . . 107.5 ?
O1 C9 H9A . . 109.5 ?
O1 C9 H9B . . 109.5 ?
H9A C9 H9B . . 109.5 ?
O1 C9 H9C . . 109.5 ?
H9A C9 H9C . . 109.5 ?
H9B C9 H9C . . 109.5 ?
O2 C10 H10A . . 109.5 ?
O2 C10 H10B . . 109.5 ?
H10A C10 H10B . . 109.5 ?
O2 C10 H10C . . 109.5 ?
H10A C10 H10C . . 109.5 ?
H10B C10 H10C . . 109.5 ?
O3 C11 C12 . . 107.55(16) ?
O3 C11 H11A . . 110.2 ?
C12 C11 H11A . . 110.2 ?
O3 C11 H11B . . 110.2 ?
C12 C11 H11B . . 110.2 ?
H11A C11 H11B . . 108.5 ?
C13 C12 C11 . . 106.1(2) ?
C11 C12 C13A . . 103.6(2) ?
C13 C12 H12A . . 110.5 ?
C11 C12 H12A . . 110.5 ?
C13 C12 H12B . . 110.5 ?
C11 C12 H12B . . 110.5 ?
H12A C12 H12B . . 108.7 ?
C11 C12 H13D . . 121.5(11) ?
C13A C12 H13D . . 24.5(9) ?
C12 C13 C14 . . 108.5(3) ?
C12 C13 H13A . . 110.0 ?
C14 C13 H13A . . 110.0 ?
C12 C13 H13B . . 110.0 ?
C14 C13 H13B . . 110.0 ?
H13A C13 H13B . . 108.4 ?
C14 C13A C12 . . 101.4(3) ?
C14 C13A H13C . . 111.(3) ?
C12 C13A H13C . . 108.(3) ?
C14 C13A H13D . . 142.(2) ?
C12 C13A H13D . . 42.(3) ?
H13C C13A H13D . . 94.(4) ?
C13A C14 O3 . . 108.7(3) ?
O3 C14 C13 . . 106.0(2) ?
O3 C14 H14A . . 110.5 ?
C13 C14 H14A . . 110.5 ?
O3 C14 H14B . . 110.5 ?
C13 C14 H14B . . 110.5 ?
H14A C14 H14B . . 108.7 ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O2 B1 O1 C9 . . . . 72.71(16) ?
C5 B1 O1 C9 . . . . -54.62(17) ?
C1 B1 O1 C9 . . . . -171.15(13) ?
O2 B1 O1 Li1 . . . . -88.38(15) ?
C5 B1 O1 Li1 . . . . 144.29(14) ?
C1 B1 O1 Li1 . . . . 27.76(17) ?
O1 B1 O2 C10 . . . . -81.95(16) ?
C5 B1 O2 C10 . . . . 45.44(18) ?
C1 B1 O2 C10 . . . . 162.40(13) ?
O1 B1 O2 Li1 . . . 2_666 84.54(15) ?
C5 B1 O2 Li1 . . . 2_666 -148.08(13) ?
C1 B1 O2 Li1 . . . 2_666 -31.11(16) ?
C9 O1 Li1 O2 . . . 2_666 -119.3(2) ?
B1 O1 Li1 O2 . . . 2_666 41.8(3) ?
C9 O1 Li1 O3 . . . . 56.3(2) ?
B1 O1 Li1 O3 . . . . -142.55(13) ?
O1 B1 C1 C2 . . . . 59.08(14) ?
O2 B1 C1 C2 . . . . 175.95(11) ?
C5 B1 C1 C2 . . . . -62.34(14) ?
O1 B1 C1 C8 . . . . -176.52(11) ?
O2 B1 C1 C8 . . . . -59.65(14) ?
C5 B1 C1 C8 . . . . 62.06(14) ?
C8 C1 C2 C3 . . . . -68.54(16) ?
B1 C1 C2 C3 . . . . 53.88(17) ?
C1 C2 C3 C4 . . . . -43.17(19) ?
C2 C3 C4 C5 . . . . 43.47(19) ?
C3 C4 C5 C6 . . . . 67.38(17) ?
C3 C4 C5 B1 . . . . -54.17(17) ?
O1 B1 C5 C4 . . . . -54.87(15) ?
O2 B1 C5 C4 . . . . -179.77(11) ?
C1 B1 C5 C4 . . . . 62.24(14) ?
O1 B1 C5 C6 . . . . -179.54(11) ?
O2 B1 C5 C6 . . . . 55.56(15) ?
C1 B1 C5 C6 . . . . -62.43(14) ?
C4 C5 C6 C7 . . . . -67.07(17) ?
B1 C5 C6 C7 . . . . 54.59(16) ?
C5 C6 C7 C8 . . . . -43.35(19) ?
C6 C7 C8 C1 . . . . 42.28(19) ?
C2 C1 C8 C7 . . . . 69.26(16) ?
B1 C1 C8 C7 . . . . -52.99(16) ?
C14 O3 C11 C12 . . . . -4.8(3) ?
Li1 O3 C11 C12 . . . . 177.24(18) ?
O3 C11 C12 C13 . . . . 14.5(3) ?
O3 C11 C12 C13A . . . . -14.2(3) ?
C11 C12 C13 C14 . . . . -18.4(4) ?
C11 C12 C13A C14 . . . . 27.9(4) ?
C12 C13A C14 O3 . . . . -31.9(4) ?
C11 O3 C14 C13A . . . . 24.7(3) ?
Li1 O3 C14 C13A . . . . -157.2(3) ?
C11 O3 C14 C13 . . . . -6.3(3) ?
Li1 O3 C14 C13 . . . . 171.8(2) ?
C12 C13 C14 O3 . . . . 15.7(4) ?

