# Supplementary Information (SI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_purephase
_database_code_depnum_ccdc_archive 'CCDC 2380950'
loop_
_audit_author_name
_audit_author_address
'Michael Zdilla'
;Temple University
United States of America
;
_audit_update_record             
;
2024-08-30 deposited with the CCDC.	2025-01-22 downloaded from the CCDC.
;
_audit_creation_date             2024-08-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C58 H66 B2 Li2 O6'
_chemical_formula_sum            'C58 H66 B2 Li2 O6'
_chemical_formula_weight         894.60
_chemical_melting_point          ?
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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_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                   9.9479(4)
_cell_length_b                   10.2280(5)
_cell_length_c                   24.8303(11)
_cell_angle_alpha                90
_cell_angle_beta                 90.7700(10)
_cell_angle_gamma                90
_cell_volume                     2526.2(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7537
_cell_measurement_temperature    99.96
_cell_measurement_theta_max      25.88
_cell_measurement_theta_min      2.20
_shelx_estimated_absorpt_T_max   0.995
_shelx_estimated_absorpt_T_min   0.986
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7120
_exptl_absorpt_correction_type   multi-scan

_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0547 before and 0.0471 after correction.
The Ratio of minimum to maximum transmission is 0.9549.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.176
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       bar
_exptl_crystal_F_000             956
_exptl_crystal_size_max          0.188
_exptl_crystal_size_mid          0.085
_exptl_crystal_size_min          0.065
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_av_unetI/netI     0.0411
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.897
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            33463
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.897
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.930
_diffrn_reflns_theta_min         1.640
_diffrn_ambient_temperature      99.96
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.897
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3403
_reflns_number_total             4904
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'COSMO (Bruker 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.472
_refine_diff_density_min         -0.343
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         4904
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0821
_refine_ls_R_factor_gt           0.0467
_refine_ls_restrained_S_all      1.030
_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)+(0.0461P)²+1.2625P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1006
_refine_ls_wR_factor_ref         0.1162
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B), C26(H26A,
 H26B), C27(H27A,H27B), C28(H28A,H28B), C29(H29A,H29B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C11(H11), C12(H12),
 C13(H13), C14(H14), C15(H15), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.64455(10) 0.56931(12) 0.59219(4) 0.0196(3) Uani 1 1 d . . . . .
O2 O 0.86959(12) 0.34743(12) 0.61046(5) 0.0299(3) Uani 1 1 d . . . . .
O3 O 0.97401(12) 0.61096(13) 0.57647(5) 0.0289(3) Uani 1 1 d . . . . .
C1 C 0.57074(16) 0.53863(17) 0.54684(6) 0.0180(4) Uani 1 1 d . . . . .
C2 C 0.62605(16) 0.45098(17) 0.51066(7) 0.0207(4) Uani 1 1 d . . . . .
H2 H 0.713408 0.416895 0.517614 0.025 Uiso 1 1 calc R U . . .
C3 C 0.55660(16) 0.41205(18) 0.46456(7) 0.0213(4) Uani 1 1 d . . . . .
H3 H 0.596393 0.351269 0.440633 0.026 Uiso 1 1 calc R U . . .
C4 C 0.72277(16) 0.65770(17) 0.68110(6) 0.0178(4) Uani 1 1 d . . . . .
C5 C 0.76685(17) 0.54441(18) 0.70782(7) 0.0234(4) Uani 1 1 d . . . . .
H5 H 0.719193 0.465125 0.701831 0.028 Uiso 1 1 calc R U . . .
C6 C 0.87726(18) 0.54327(19) 0.74267(7) 0.0272(4) Uani 1 1 d . . . . .
H6 H 0.904685 0.464134 0.759569 0.033 Uiso 1 1 calc R U . . .
C7 C 0.94686(18) 0.65751(19) 0.75263(7) 0.0274(4) Uani 1 1 d . . . . .
H7 H 1.021905 0.657710 0.776694 0.033 Uiso 1 1 calc R U . . .
C8 C 0.90693(18) 0.77128(19) 0.72747(7) 0.0278(4) Uani 1 1 d . . . . .
H8 H 0.954510 0.850272 0.734200 0.033 Uiso 1 1 calc R U . . .
C9 C 0.79662(17) 0.77081(18) 0.69208(7) 0.0225(4) Uani 1 1 d . . . . .
H9 H 0.770997 0.850156 0.674902 0.027 Uiso 1 1 calc R U . . .
C10 C 0.55274(16) 0.79755(18) 0.61779(6) 0.0204(4) Uani 1 1 d . . . . .
C11 C 0.44696(18) 0.87430(18) 0.63639(7) 0.0258(4) Uani 1 1 d . . . . .
H11 H 0.390810 0.839830 0.663583 0.031 Uiso 1 1 calc R U . . .
C12 C 0.4204(2) 0.9992(2) 0.61671(8) 0.0342(5) Uani 1 1 d . . . . .
H12 H 0.347845 1.048310 0.630846 0.041 Uiso 1 1 calc R U . . .
C13 C 0.4987(2) 1.0522(2) 0.57682(8) 0.0367(5) Uani 1 1 d . . . . .
H13 H 0.480895 1.137434 0.563301 0.044 Uiso 1 1 calc R U . . .
C14 C 0.6036(2) 0.9789(2) 0.55691(8) 0.0353(5) Uani 1 1 d . . . . .
H14 H 0.658084 1.013585 0.529217 0.042 Uiso 1 1 calc R U . . .
C15 C 0.62951(18) 0.85544(19) 0.57710(7) 0.0272(4) Uani 1 1 d . . . . .
H15 H 0.702622 0.807456 0.562820 0.033 Uiso 1 1 calc R U . . .
C16 C 0.47164(16) 0.57376(17) 0.66996(7) 0.0193(4) Uani 1 1 d . . . . .
C17 C 0.41667(17) 0.62216(18) 0.71769(7) 0.0229(4) Uani 1 1 d . . . . .
H17 H 0.450107 0.702151 0.731965 0.027 Uiso 1 1 calc R U . . .
C18 C 0.31592(18) 0.5581(2) 0.74470(7) 0.0292(5) Uani 1 1 d . . . . .
H18 H 0.279800 0.595783 0.776338 0.035 Uiso 1 1 calc R U . . .
C19 C 0.26698(18) 0.4397(2) 0.72623(7) 0.0301(5) Uani 1 1 d . . . . .
H19 H 0.196872 0.395925 0.744570 0.036 Uiso 1 1 calc R U . . .
C20 C 0.32222(17) 0.38634(19) 0.68054(7) 0.0266(4) Uani 1 1 d . . . . .
H20 H 0.291538 0.303883 0.667761 0.032 Uiso 1 1 calc R U . . .
C21 C 0.42212(16) 0.45208(17) 0.65313(7) 0.0213(4) Uani 1 1 d . . . . .
H21 H 0.458338 0.413150 0.621765 0.026 Uiso 1 1 calc R U . . .
C22 C 0.7729(2) 0.2454(2) 0.61977(10) 0.0502(6) Uani 1 1 d . . . . .
H22A H 0.731775 0.215508 0.585392 0.060 Uiso 1 1 calc R U . . .
H22B H 0.700766 0.276553 0.643698 0.060 Uiso 1 1 calc R U . . .
C23 C 0.8519(3) 0.1367(3) 0.64618(11) 0.0694(9) Uani 1 1 d . . . . .
H23A H 0.817447 0.050056 0.634841 0.083 Uiso 1 1 calc R U . . .
H23B H 0.848509 0.143154 0.685922 0.083 Uiso 1 1 calc R U . . .
C24 C 0.9935(3) 0.1588(2) 0.62625(10) 0.0567(7) Uani 1 1 d . . . . .
H24A H 1.061206 0.119420 0.650920 0.068 Uiso 1 1 calc R U . . .
H24B H 1.005098 0.122653 0.589613 0.068 Uiso 1 1 calc R U . . .
C25 C 1.00246(19) 0.3047(2) 0.62628(8) 0.0339(5) Uani 1 1 d . . . . .
H25A H 1.026808 0.337898 0.662578 0.041 Uiso 1 1 calc R U . . .
H25B H 1.070232 0.335331 0.600310 0.041 Uiso 1 1 calc R U . . .
C26 C 1.08834(19) 0.6588(2) 0.60679(9) 0.0389(5) Uani 1 1 d . . . . .
H26A H 1.171382 0.612314 0.596464 0.047 Uiso 1 1 calc R U . . .
H26B H 1.074764 0.647724 0.645947 0.047 Uiso 1 1 calc R U . . .
C27 C 1.0961(3) 0.8009(2) 0.59218(11) 0.0610(7) Uani 1 1 d . . . . .
H27A H 1.046841 0.854831 0.618477 0.073 Uiso 1 1 calc R U . . .
H27B H 1.190849 0.830451 0.591435 0.073 Uiso 1 1 calc R U . . .
C28 C 1.0326(3) 0.8112(3) 0.53749(12) 0.0725(8) Uani 1 1 d . . . . .
H28A H 1.100675 0.833434 0.510270 0.087 Uiso 1 1 calc R U . . .
H28B H 0.962048 0.879477 0.537028 0.087 Uiso 1 1 calc R U . . .
C29 C 0.9725(2) 0.6793(2) 0.52604(8) 0.0404(5) Uani 1 1 d . . . . .
H29A H 0.879331 0.688363 0.512016 0.048 Uiso 1 1 calc R U . . .
H29B H 1.026365 0.631832 0.499098 0.048 Uiso 1 1 calc R U . . .
B1 B 0.59151(19) 0.6520(2) 0.63983(7) 0.0187(4) Uani 1 1 d . . . . .
Li1 Li 0.8238(3) 0.5277(3) 0.60890(12) 0.0264(7) 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
O1 C1 1.3724(19) . ?
O1 B1 1.552(2) . ?
O1 Li1 1.874(3) . ?
O2 C22 1.440(2) . ?
O2 C25 1.442(2) . ?
O2 Li1 1.900(3) . ?
O3 C26 1.441(2) . ?
O3 C29 1.434(2) . ?
O3 Li1 1.908(3) . ?
C1 C2 1.388(2) . ?
C1 C3 1.389(2) 3_666 ?
C2 H2 0.9500 . ?
C2 C3 1.387(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.403(2) . ?
C4 C9 1.395(2) . ?
C4 B1 1.650(2) . ?
C4 Li1 2.457(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.389(2) . ?
C5 Li1 2.534(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.379(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.377(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.397(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.396(2) . ?
C10 C15 1.406(2) . ?
C10 B1 1.630(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.392(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.379(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.381(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.382(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.402(2) . ?
C16 C21 1.400(2) . ?
C16 B1 1.627(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.379(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.382(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.379(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.386(2) . ?
C21 H21 0.9500 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.507(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.516(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.496(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.500(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.494(4) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.501(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
B1 Li1 2.755(3) . ?

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
C1 O1 B1 124.49(12) . . ?
C1 O1 Li1 128.80(13) . . ?
B1 O1 Li1 106.68(13) . . ?
C22 O2 C25 110.41(16) . . ?
C22 O2 Li1 123.09(15) . . ?
C25 O2 Li1 121.23(14) . . ?
C26 O3 Li1 123.25(14) . . ?
C29 O3 C26 106.82(15) . . ?
C29 O3 Li1 125.95(15) . . ?
O1 C1 C2 117.80(14) . . ?
O1 C1 C3 124.09(15) . 3_666 ?
C2 C1 C3 118.09(15) . 3_666 ?
C1 C2 H2 119.3 . . ?
C3 C2 C1 121.47(15) . . ?
C3 C2 H2 119.3 . . ?
C1 C3 H3 119.8 3_666 . ?
C2 C3 C1 120.43(15) . 3_666 ?
C2 C3 H3 119.8 . . ?
C5 C4 B1 120.29(15) . . ?
C5 C4 Li1 76.70(12) . . ?
C9 C4 C5 115.60(15) . . ?
C9 C4 B1 124.11(15) . . ?
C9 C4 Li1 111.82(13) . . ?
B1 C4 Li1 81.71(11) . . ?
C4 C5 H5 118.6 . . ?
C4 C5 Li1 70.70(12) . . ?
C6 C5 C4 122.76(17) . . ?
C6 C5 H5 118.6 . . ?
C6 C5 Li1 114.72(13) . . ?
Li1 C5 H5 84.7 . . ?
C5 C6 H6 120.1 . . ?
C7 C6 C5 119.70(18) . . ?
C7 C6 H6 120.1 . . ?
C6 C7 H7 120.2 . . ?
C8 C7 C6 119.59(17) . . ?
C8 C7 H7 120.2 . . ?
C7 C8 H8 119.9 . . ?
C7 C8 C9 120.13(17) . . ?
C9 C8 H8 119.9 . . ?
C4 C9 C8 122.20(17) . . ?
C4 C9 H9 118.9 . . ?
C8 C9 H9 118.9 . . ?
C11 C10 C15 114.84(17) . . ?
C11 C10 B1 125.33(16) . . ?
C15 C10 B1 119.83(15) . . ?
C10 C11 H11 118.6 . . ?
C12 C11 C10 122.72(18) . . ?
C12 C11 H11 118.6 . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.40(19) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 H13 120.6 . . ?
C12 C13 C14 118.73(19) . . ?
C14 C13 H13 120.6 . . ?
C13 C14 H14 119.9 . . ?
C13 C14 C15 120.28(19) . . ?
C15 C14 H14 119.9 . . ?
C10 C15 H15 118.5 . . ?
C14 C15 C10 123.04(18) . . ?
C14 C15 H15 118.5 . . ?
C17 C16 B1 120.78(15) . . ?
C21 C16 C17 115.25(16) . . ?
C21 C16 B1 123.85(15) . . ?
C16 C17 H17 118.7 . . ?
C18 C17 C16 122.51(18) . . ?
C18 C17 H17 118.7 . . ?
C17 C18 H18 119.7 . . ?
C17 C18 C19 120.68(18) . . ?
C19 C18 H18 119.7 . . ?
C18 C19 H19 120.8 . . ?
C20 C19 C18 118.50(17) . . ?
C20 C19 H19 120.8 . . ?
C19 C20 H20 119.7 . . ?
C19 C20 C21 120.54(18) . . ?
C21 C20 H20 119.7 . . ?
C16 C21 H21 118.8 . . ?
C20 C21 C16 122.43(17) . . ?
C20 C21 H21 118.8 . . ?
O2 C22 H22A 110.8 . . ?
O2 C22 H22B 110.8 . . ?
O2 C22 C23 104.98(18) . . ?
H22A C22 H22B 108.8 . . ?
C23 C22 H22A 110.8 . . ?
C23 C22 H22B 110.8 . . ?
C22 C23 H23A 111.1 . . ?
C22 C23 H23B 111.1 . . ?
C22 C23 C24 103.30(18) . . ?
H23A C23 H23B 109.1 . . ?
C24 C23 H23A 111.1 . . ?
C24 C23 H23B 111.1 . . ?
C23 C24 H24A 111.4 . . ?
C23 C24 H24B 111.4 . . ?
H24A C24 H24B 109.3 . . ?
C25 C24 C23 101.8(2) . . ?
C25 C24 H24A 111.4 . . ?
C25 C24 H24B 111.4 . . ?
O2 C25 C24 104.34(17) . . ?
O2 C25 H25A 110.9 . . ?
O2 C25 H25B 110.9 . . ?
C24 C25 H25A 110.9 . . ?
C24 C25 H25B 110.9 . . ?
H25A C25 H25B 108.9 . . ?
O3 C26 H26A 110.9 . . ?
O3 C26 H26B 110.9 . . ?
O3 C26 C27 104.22(17) . . ?
H26A C26 H26B 108.9 . . ?
C27 C26 H26A 110.9 . . ?
C27 C26 H26B 110.9 . . ?
C26 C27 H27A 110.7 . . ?
C26 C27 H27B 110.7 . . ?
H27A C27 H27B 108.8 . . ?
C28 C27 C26 105.4(2) . . ?
C28 C27 H27A 110.7 . . ?
C28 C27 H27B 110.7 . . ?
C27 C28 H28A 110.6 . . ?
C27 C28 H28B 110.6 . . ?
C27 C28 C29 105.8(2) . . ?
H28A C28 H28B 108.7 . . ?
C29 C28 H28A 110.6 . . ?
C29 C28 H28B 110.6 . . ?
O3 C29 C28 105.85(18) . . ?
O3 C29 H29A 110.6 . . ?
O3 C29 H29B 110.6 . . ?
C28 C29 H29A 110.6 . . ?
C28 C29 H29B 110.6 . . ?
H29A C29 H29B 108.7 . . ?
O1 B1 C4 102.60(12) . . ?
O1 B1 C10 108.85(13) . . ?
O1 B1 C16 109.95(14) . . ?
O1 B1 Li1 40.66(9) . . ?
C4 B1 Li1 61.95(10) . . ?
C10 B1 C4 110.97(14) . . ?
C10 B1 Li1 121.54(13) . . ?
C16 B1 C4 108.09(13) . . ?
C16 B1 C10 115.59(14) . . ?
C16 B1 Li1 121.59(14) . . ?
O1 Li1 O2 116.87(16) . . ?
O1 Li1 O3 123.63(17) . . ?
O1 Li1 C4 69.00(10) . . ?
O1 Li1 C5 88.56(12) . . ?
O1 Li1 B1 32.66(7) . . ?
O2 Li1 O3 104.63(15) . . ?
O2 Li1 C4 127.63(16) . . ?
O2 Li1 C5 95.87(14) . . ?
O2 Li1 B1 130.08(15) . . ?
O3 Li1 C4 113.39(15) . . ?
O3 Li1 C5 124.46(15) . . ?
O3 Li1 B1 125.21(16) . . ?
C4 Li1 C5 32.60(7) . . ?
C4 Li1 B1 36.34(7) . . ?
C5 Li1 B1 59.97(8) . . ?

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 C1 C2 C3 178.25(15) . . . . ?
O2 C22 C23 C24 -26.0(3) . . . . ?
O3 C26 C27 C28 -26.3(3) . . . . ?
C1 O1 B1 C4 -179.23(14) . . . . ?
C1 O1 B1 C10 -61.60(19) . . . . ?
C1 O1 B1 C16 65.96(19) . . . . ?
C1 O1 B1 Li1 -178.4(2) . . . . ?
C1 O1 Li1 O2 -58.5(2) . . . . ?
C1 O1 Li1 O3 74.1(3) . . . . ?
C1 O1 Li1 C4 178.89(15) . . . . ?
C1 O1 Li1 C5 -154.37(14) . . . . ?
C1 O1 Li1 B1 178.3(2) . . . . ?
C1 C2 C3 C1 0.6(3) . . . 3_666 ?
C3 C1 C2 C3 -0.6(3) 3_666 . . . ?
C4 C5 C6 C7 1.0(3) . . . . ?
C5 C4 C9 C8 -0.2(2) . . . . ?
C5 C4 B1 O1 -68.63(18) . . . . ?
C5 C4 B1 C10 175.25(14) . . . . ?
C5 C4 B1 C16 47.5(2) . . . . ?
C5 C4 B1 Li1 -69.25(15) . . . . ?
C5 C6 C7 C8 -0.6(3) . . . . ?
C6 C7 C8 C9 0.0(3) . . . . ?
C7 C8 C9 C4 0.5(3) . . . . ?
C9 C4 C5 C6 -0.5(2) . . . . ?
C9 C4 C5 Li1 -108.07(15) . . . . ?
C9 C4 B1 O1 111.41(17) . . . . ?
C9 C4 B1 C10 -4.7(2) . . . . ?
C9 C4 B1 C16 -132.44(17) . . . . ?
C9 C4 B1 Li1 110.79(17) . . . . ?
C10 C11 C12 C13 0.7(3) . . . . ?
C11 C10 C15 C14 0.3(3) . . . . ?
C11 C10 B1 O1 145.56(15) . . . . ?
C11 C10 B1 C4 -102.24(18) . . . . ?
C11 C10 B1 C16 21.3(2) . . . . ?
C11 C10 B1 Li1 -171.41(15) . . . . ?
C11 C12 C13 C14 0.0(3) . . . . ?
C12 C13 C14 C15 -0.5(3) . . . . ?
C13 C14 C15 C10 0.4(3) . . . . ?
C15 C10 C11 C12 -0.8(2) . . . . ?
C15 C10 B1 O1 -35.0(2) . . . . ?
C15 C10 B1 C4 77.19(18) . . . . ?
C15 C10 B1 C16 -159.28(15) . . . . ?
C15 C10 B1 Li1 8.0(2) . . . . ?
C16 C17 C18 C19 1.9(3) . . . . ?
C17 C16 C21 C20 2.3(2) . . . . ?
C17 C16 B1 O1 173.39(14) . . . . ?
C17 C16 B1 C4 62.1(2) . . . . ?
C17 C16 B1 C10 -62.9(2) . . . . ?
C17 C16 B1 Li1 129.80(16) . . . . ?
C17 C18 C19 C20 0.7(3) . . . . ?
C18 C19 C20 C21 -1.7(3) . . . . ?
C19 C20 C21 C16 0.1(3) . . . . ?
C21 C16 C17 C18 -3.3(2) . . . . ?
C21 C16 B1 O1 -2.3(2) . . . . ?
C21 C16 B1 C4 -113.60(17) . . . . ?
C21 C16 B1 C10 121.38(17) . . . . ?
C21 C16 B1 Li1 -45.9(2) . . . . ?
C22 O2 C25 C24 20.7(2) . . . . ?
C22 O2 Li1 O1 -24.0(3) . . . . ?
C22 O2 Li1 O3 -164.75(16) . . . . ?
C22 O2 Li1 C4 59.3(3) . . . . ?
C22 O2 Li1 C5 67.32(19) . . . . ?
C22 O2 Li1 B1 12.1(3) . . . . ?
C22 C23 C24 C25 37.9(2) . . . . ?
C23 C24 C25 O2 -35.8(2) . . . . ?
C25 O2 C22 C23 3.6(2) . . . . ?
C25 O2 Li1 O1 -175.91(15) . . . . ?
C25 O2 Li1 O3 43.4(2) . . . . ?
C25 O2 Li1 C4 -92.6(2) . . . . ?
C25 O2 Li1 C5 -84.55(17) . . . . ?
C25 O2 Li1 B1 -139.73(17) . . . . ?
C26 O3 C29 C28 -30.6(2) . . . . ?
C26 C27 C28 C29 8.1(3) . . . . ?
C27 C28 C29 O3 13.2(3) . . . . ?
C29 O3 C26 C27 35.6(2) . . . . ?
B1 O1 C1 C2 -172.42(15) . . . . ?
B1 O1 C1 C3 6.4(3) . . . 3_666 ?
B1 O1 Li1 O2 123.17(17) . . . . ?
B1 O1 Li1 O3 -104.2(2) . . . . ?
B1 O1 Li1 C4 0.59(12) . . . . ?
B1 O1 Li1 C5 27.32(14) . . . . ?
B1 C4 C5 C6 179.51(15) . . . . ?
B1 C4 C5 Li1 71.96(15) . . . . ?
B1 C4 C9 C8 179.79(15) . . . . ?
B1 C10 C11 C12 178.67(16) . . . . ?
B1 C10 C15 C14 -179.23(16) . . . . ?
B1 C16 C17 C18 -179.36(16) . . . . ?
B1 C16 C21 C20 178.27(16) . . . . ?
Li1 O1 C1 C2 9.6(3) . . . . ?
Li1 O1 C1 C3 -171.66(18) . . . 3_666 ?
Li1 O1 B1 C4 -0.83(17) . . . . ?
Li1 O1 B1 C10 116.80(15) . . . . ?
Li1 O1 B1 C16 -115.65(15) . . . . ?
Li1 O2 C22 C23 -150.95(19) . . . . ?
Li1 O2 C25 C24 175.73(17) . . . . ?
Li1 O3 C26 C27 -123.1(2) . . . . ?
Li1 O3 C29 C28 127.4(2) . . . . ?
Li1 C4 C5 C6 107.55(18) . . . . ?
Li1 C4 C9 C8 -85.42(19) . . . . ?
Li1 C4 B1 O1 0.62(13) . . . . ?
Li1 C4 B1 C10 -115.51(14) . . . . ?
Li1 C4 B1 C16 116.77(14) . . . . ?
Li1 C5 C6 C7 83.1(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Vapour deposition'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_benzenesolvate
_database_code_depnum_ccdc_archive 'CCDC 2380951'
loop_
_audit_author_name
_audit_author_address
'Michael Zdilla'
;Temple University
United States of America
;
_audit_update_record             
;
2024-08-30 deposited with the CCDC.	2025-01-22 downloaded from the CCDC.
;
_audit_creation_date             2024-08-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '(C58 H66 B2 Li2 O6), 2(C6 H4)'
_chemical_formula_sum            'C70 H78 B2 Li2 O6'
_chemical_formula_weight         1050.82
_chemical_melting_point          ?
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      triclinic
_space_group_IT_number           2
_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                   11.2628(17)
_cell_length_b                   13.699(2)
_cell_length_c                   20.426(3)
_cell_angle_alpha                98.899(4)
_cell_angle_beta                 104.077(4)
_cell_angle_gamma                92.733(4)
_cell_volume                     3008.1(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9878
_cell_measurement_temperature    100.03
_cell_measurement_theta_max      24.69
_cell_measurement_theta_min      2.30
_shelx_estimated_absorpt_T_max   0.994
_shelx_estimated_absorpt_T_min   0.980
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.6997
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0652 before and 0.0571 after correction.
The Ratio of minimum to maximum transmission is 0.9391.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.160
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1124
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.085
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0511
_diffrn_reflns_av_unetI/netI     0.0323
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            77261
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.061
_diffrn_reflns_theta_max         25.061
_diffrn_reflns_theta_min         1.043
_diffrn_ambient_temperature      100.03
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7868
_reflns_number_total             10495
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'COSMO (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.666
_refine_diff_density_min         -0.326
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     721
_refine_ls_number_reflns         10495
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0709
_refine_ls_R_factor_gt           0.0484
_refine_ls_restrained_S_all      1.017
_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)+(0.0574P)²+1.6794P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1188
_refine_ls_wR_factor_ref         0.1327
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B), C26(H26A,
 H26B), C27(H27A,H27B), C28(H28A,H28B), C29(H29A,H29B), C23(H23A,H23B),
 C24(H24A,H24B), C25(H25A,H25B), C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B),
  C29(H29A,H29B), C30(H30A,H30B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C11(H11), C12(H12),
 C13(H13), C14(H14), C15(H15), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21),
  C1S(H1S), C2(H2), C2S(H2S), C3(H3), C3S(H3S), C4S(H4S), C5(H5), C5S(H5S),
 C6(H6), C6S(H6S), C7(H7), C7S(H7S), C8(H8), C8S(H8S), C9(H9), C9S(H9S),
 C10S(H10S), C11S(H11S), C12(H12), C12S(H12S), C13(H13), C14(H14), C15(H15),
 C16(H16), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_1 O -0.01960(10) 0.29703(8) 0.45226(6) 0.0184(3) Uani 1 1 d . . . . .
O2_1 O 0.19107(13) 0.23126(11) 0.36438(7) 0.0380(4) Uani 1 1 d . . . . .
O3_1 O 0.23545(12) 0.22202(10) 0.52187(7) 0.0304(3) Uani 1 1 d . . . . .
C1_1 C -0.01352(15) 0.39729(12) 0.47525(8) 0.0169(4) Uani 1 1 d . . . . .
C2_1 C -0.11322(15) 0.44686(12) 0.48716(9) 0.0200(4) Uani 1 1 d . . . . .
H2_1 H -0.191392 0.411126 0.478490 0.024 Uiso 1 1 calc R U . . .
C3_1 C 0.09930(15) 0.45203(12) 0.48843(9) 0.0191(4) Uani 1 1 d . . . . .
H3_1 H 0.168381 0.419441 0.480546 0.023 Uiso 1 1 calc R U . . .
C4_1 C -0.09675(15) 0.12503(12) 0.38937(9) 0.0185(4) Uani 1 1 d . . . . .
C5_1 C -0.01003(16) 0.07465(13) 0.43064(9) 0.0216(4) Uani 1 1 d . . . . .
H5_1 H 0.021281 0.102273 0.477732 0.026 Uiso 1 1 calc R U . . .
C6_1 C 0.03160(17) -0.01361(13) 0.40543(10) 0.0266(4) Uani 1 1 d . . . . .
H6_1 H 0.092212 -0.044090 0.434644 0.032 Uiso 1 1 calc R U . . .
C7_1 C -0.01557(19) -0.05702(14) 0.33757(10) 0.0314(5) Uani 1 1 d . . . . .
H7_1 H 0.012622 -0.117294 0.319812 0.038 Uiso 1 1 calc R U . . .
C8_1 C -0.10426(19) -0.01181(14) 0.29576(10) 0.0332(5) Uani 1 1 d . . . . .
H8_1 H -0.138767 -0.042158 0.249462 0.040 Uiso 1 1 calc R U . . .
C9_1 C -0.14296(18) 0.07777(13) 0.32129(9) 0.0261(4) Uani 1 1 d . . . . .
H9_1 H -0.202888 0.108018 0.291491 0.031 Uiso 1 1 calc R U . . .
C10_1 C -0.20547(15) 0.20924(12) 0.48221(9) 0.0198(4) Uani 1 1 d . . . . .
C11_1 C -0.16191(17) 0.25366(13) 0.55102(9) 0.0234(4) Uani 1 1 d . . . . .
H11_1 H -0.091586 0.300236 0.563651 0.028 Uiso 1 1 calc R U . . .
C12_1 C -0.21711(19) 0.23255(14) 0.60152(10) 0.0309(5) Uani 1 1 d . . . . .
H12_1 H -0.184604 0.264980 0.647526 0.037 Uiso 1 1 calc R U . . .
C13_1 C -0.31874(19) 0.16489(15) 0.58555(11) 0.0347(5) Uani 1 1 d . . . . .
H13_1 H -0.357586 0.150986 0.619890 0.042 Uiso 1 1 calc R U . . .
C14_1 C -0.36277(18) 0.11780(14) 0.51842(11) 0.0323(5) Uani 1 1 d . . . . .
H14_1 H -0.431967 0.070175 0.506538 0.039 Uiso 1 1 calc R U . . .
C15_1 C -0.30702(16) 0.13931(13) 0.46813(10) 0.0251(4) Uani 1 1 d . . . . .
H15_1 H -0.338952 0.105311 0.422473 0.030 Uiso 1 1 calc R U . . .
C16_1 C -0.22693(16) 0.27917(12) 0.36036(9) 0.0203(4) Uani 1 1 d . . . . .
C17_1 C -0.35499(17) 0.26632(14) 0.34018(9) 0.0253(4) Uani 1 1 d . . . . .
H17_1 H -0.397272 0.230095 0.364992 0.030 Uiso 1 1 calc R U . . .
C18_1 C -0.42310(18) 0.30476(15) 0.28487(10) 0.0314(5) Uani 1 1 d . . . . .
H18_1 H -0.510204 0.293808 0.272388 0.038 Uiso 1 1 calc R U . . .
C19_1 C -0.36476(19) 0.35861(15) 0.24817(10) 0.0331(5) Uani 1 1 d . . . . .
H19_1 H -0.410938 0.385226 0.210610 0.040 Uiso 1 1 calc R U . . .
C20_1 C -0.23802(19) 0.37315(15) 0.26699(10) 0.0322(5) Uani 1 1 d . . . . .
H20_1 H -0.196580 0.410518 0.242419 0.039 Uiso 1 1 calc R U . . .
C21_1 C -0.17094(17) 0.33362(13) 0.32145(9) 0.0256(4) Uani 1 1 d . . . . .
H21_1 H -0.083799 0.343749 0.332876 0.031 Uiso 1 1 calc R U . . .
C22_1 C 0.1306(2) 0.20372(19) 0.29249(11) 0.0472(6) Uani 1 1 d . . . . .
H22A_1 H 0.134385 0.260875 0.268522 0.057 Uiso 1 1 calc R U . . .
H22B_1 H 0.043339 0.180207 0.285977 0.057 Uiso 1 1 calc R U . . .
C23_1 C 0.1998(2) 0.1216(2) 0.26571(13) 0.0589(7) Uani 1 1 d . . . . .
H23A_1 H 0.218246 0.133101 0.222408 0.071 Uiso 1 1 calc R U . . .
H23B_1 H 0.151358 0.056615 0.257359 0.071 Uiso 1 1 calc R U . . .
C24_1 C 0.3170(2) 0.1246(2) 0.32138(13) 0.0549(7) Uani 1 1 d . . . . .
H24A_1 H 0.315407 0.067728 0.345817 0.066 Uiso 1 1 calc R U . . .
H24B_1 H 0.389773 0.123990 0.302251 0.066 Uiso 1 1 calc R U . . .
C25_1 C 0.3178(2) 0.22116(19) 0.36813(12) 0.0473(6) Uani 1 1 d . . . . .
H25A_1 H 0.364197 0.218538 0.415588 0.057 Uiso 1 1 calc R U . . .
H25B_1 H 0.354867 0.276985 0.352078 0.057 Uiso 1 1 calc R U . . .
C26_1 C 0.3164(2) 0.14390(17) 0.52797(12) 0.0441(6) Uani 1 1 d . . . . .
H26A_1 H 0.400004 0.168037 0.526773 0.053 Uiso 1 1 calc R U . . .
H26B_1 H 0.285408 0.087170 0.490140 0.053 Uiso 1 1 calc R U . . .
C27_1 C 0.3181(3) 0.11364(18) 0.59596(13) 0.0543(7) Uani 1 1 d . . . . .
H27A_1 H 0.250081 0.062654 0.591607 0.065 Uiso 1 1 calc R U . . .
H27B_1 H 0.397221 0.087825 0.615683 0.065 Uiso 1 1 calc R U . . .
C28_1 C 0.3021(3) 0.20784(19) 0.63799(13) 0.0587(7) Uani 1 1 d . . . . .
H28A_1 H 0.381326 0.248942 0.656977 0.070 Uiso 1 1 calc R U . . .
H28B_1 H 0.266879 0.195295 0.676162 0.070 Uiso 1 1 calc R U . . .
C29_1 C 0.2146(2) 0.25715(17) 0.58818(10) 0.0394(5) Uani 1 1 d . . . . .
H29A_1 H 0.128612 0.238820 0.588346 0.047 Uiso 1 1 calc R U . . .
H29B_1 H 0.231043 0.330194 0.600174 0.047 Uiso 1 1 calc R U . . .
B1_1 B -0.14150(18) 0.23039(14) 0.42163(10) 0.0193(4) Uani 1 1 d . . . . .
Li1_1 Li 0.1166(3) 0.2310(2) 0.43874(16) 0.0265(7) Uani 1 1 d . . . . .
O1_2 O 0.48781(10) 0.29791(8) 0.95163(6) 0.0205(3) Uani 1 1 d . . . . .
O2_2 O 0.72889(12) 0.21802(10) 1.03531(6) 0.0290(3) Uani 1 1 d . . . . .
O3_2 O 0.73042(13) 0.23950(11) 0.88771(7) 0.0361(3) Uani 1 1 d . . . . .
C1_2 C 0.49029(16) 0.39746(12) 0.97510(9) 0.0192(4) Uani 1 1 d . . . . .
C1S_2 C -0.5263(2) 0.42388(18) 0.53247(13) 0.0481(6) Uani 1 1 d . . . . .
H1S_2 H -0.544550 0.371227 0.554743 0.058 Uiso 1 1 calc R U . . .
C2_2 C 0.38643(16) 0.44599(13) 0.98036(9) 0.0224(4) Uani 1 1 d . . . . .
H2_2 H 0.307999 0.409560 0.967147 0.027 Uiso 1 1 calc R U . . .
C2S_2 C -0.4551(2) 0.40934(18) 0.48612(13) 0.0484(6) Uani 1 1 d . . . . .
H2S_2 H -0.423991 0.346844 0.476769 0.058 Uiso 1 1 calc R U . . .
C3_2 C 0.39637(16) 0.54711(13) 1.00474(9) 0.0212(4) Uani 1 1 d . . . . .
H3_2 H 0.324367 0.579052 1.007713 0.025 Uiso 1 1 calc R U . . .
C3S_2 C -0.42905(19) 0.48518(19) 0.45346(13) 0.0468(6) Uani 1 1 d . . . . .
H3S_2 H -0.380505 0.475060 0.421325 0.056 Uiso 1 1 calc R U . . .
C4S_2 C 0.9765(2) 0.5964(2) 1.01888(13) 0.0541(7) Uani 1 1 d . . . . .
H4S_2 H 0.959971 0.663080 1.031514 0.065 Uiso 1 1 calc R U . . .
C5_2 C 0.49623(16) 0.07263(13) 0.92745(9) 0.0218(4) Uani 1 1 d . . . . .
H5_2 H 0.506801 0.092084 0.975359 0.026 Uiso 1 1 calc R U . . .
C5S_2 C 1.0427(2) 0.5735(2) 0.97075(14) 0.0554(7) Uani 1 1 d . . . . .
H5S_2 H 1.072612 0.624698 0.950880 0.066 Uiso 1 1 calc R U . . .
C6_2 C 0.55044(17) -0.01030(13) 0.90441(10) 0.0256(4) Uani 1 1 d . . . . .
H6_2 H 0.599675 -0.044873 0.936367 0.031 Uiso 1 1 calc R U . . .
C6S_2 C 1.0654(2) 0.4772(2) 0.95142(13) 0.0512(6) Uani 1 1 d . . . . .
H6S_2 H 1.109861 0.461434 0.917729 0.061 Uiso 1 1 calc R U . . .
C7_2 C 0.53268(18) -0.04255(14) 0.83481(10) 0.0292(4) Uani 1 1 d . . . . .
H7_2 H 0.568305 -0.099915 0.818585 0.035 Uiso 1 1 calc R U . . .
C7S_2 C 0.6953(2) 0.5445(2) 0.77757(14) 0.0586(7) Uani 1 1 d . . . . .
H7S_2 H 0.635421 0.555379 0.802973 0.070 Uiso 1 1 calc R U . . .
C8_2 C 0.46246(19) 0.00979(15) 0.78927(10) 0.0320(5) Uani 1 1 d . . . . .
H8_2 H 0.448643 -0.012415 0.741391 0.038 Uiso 1 1 calc R U . . .
C8S_2 C 0.6595(2) 0.5196(2) 0.70731(14) 0.0596(7) Uani 1 1 d . . . . .
H8S_2 H 0.574673 0.513117 0.684294 0.072 Uiso 1 1 calc R U . . .
C9_2 C 0.41190(17) 0.09454(14) 0.81279(9) 0.0269(4) Uani 1 1 d . . . . .
H9_2 H 0.366077 0.130268 0.780371 0.032 Uiso 1 1 calc R U . . .
C9S_2 C 0.7459(2) 0.50399(19) 0.67005(14) 0.0555(7) Uani 1 1 d . . . . .
H9S_2 H 0.720675 0.487034 0.621530 0.067 Uiso 1 1 calc R U . . .
C10_2 C 0.42613(15) 0.12916(12) 0.88268(9) 0.0193(4) Uani 1 1 d . . . . .
C10S_2 C 0.8684(2) 0.51303(19) 0.70325(14) 0.0544(7) Uani 1 1 d . . . . .
H10S_2 H 0.928379 0.502674 0.677858 0.065 Uiso 1 1 calc R U . . .
C11_2 C 0.29406(16) 0.20153(13) 0.96773(9) 0.0227(4) Uani 1 1 d . . . . .
C11S_2 C 0.9039(2) 0.53719(19) 0.77359(14) 0.0554(7) Uani 1 1 d . . . . .
H11S_2 H 0.988610 0.542652 0.796678 0.066 Uiso 1 1 calc R U . . .
C12_2 C 0.32294(17) 0.24454(14) 1.03706(10) 0.0259(4) Uani 1 1 d . . . . .
H12_2 H 0.390253 0.293855 1.054169 0.031 Uiso 1 1 calc R U . . .
C12S_2 C 0.8179(2) 0.55353(19) 0.81082(14) 0.0557(7) Uani 1 1 d . . . . .
H12S_2 H 0.843208 0.570978 0.859313 0.067 Uiso 1 1 calc R U . . .
C13_2 C 0.25684(19) 0.21783(15) 1.08193(11) 0.0334(5) Uani 1 1 d . . . . .
H13_2 H 0.279685 0.248510 1.128732 0.040 Uiso 1 1 calc R U . . .
C14_2 C 0.15813(19) 0.14682(16) 1.05848(12) 0.0383(5) Uani 1 1 d . . . . .
H14_2 H 0.112049 0.128977 1.088764 0.046 Uiso 1 1 calc R U . . .
C15_2 C 0.12718(18) 0.10209(15) 0.99061(12) 0.0366(5) Uani 1 1 d . . . . .
H15_2 H 0.059182 0.053342 0.973911 0.044 Uiso 1 1 calc R U . . .
C16_2 C 0.19511(17) 0.12809(14) 0.94656(11) 0.0296(4) Uani 1 1 d . . . . .
H16_2 H 0.173695 0.094845 0.900342 0.036 Uiso 1 1 calc R U . . .
C17_2 C 0.28993(17) 0.28150(13) 0.85231(9) 0.0247(4) Uani 1 1 d . . . . .
C18_2 C 0.16195(18) 0.27235(15) 0.83034(10) 0.0331(5) Uani 1 1 d . . . . .
H18_2 H 0.116165 0.234255 0.852443 0.040 Uiso 1 1 calc R U . . .
C19_2 C 0.0990(2) 0.31747(16) 0.77686(12) 0.0452(6) Uani 1 1 d . . . . .
H19_2 H 0.011734 0.309161 0.763110 0.054 Uiso 1 1 calc R U . . .
C20_2 C 0.1619(2) 0.37377(17) 0.74390(12) 0.0482(6) Uani 1 1 d . . . . .
H20_2 H 0.118956 0.404384 0.707549 0.058 Uiso 1 1 calc R U . . .
C21_2 C 0.2885(2) 0.38501(16) 0.76452(11) 0.0439(6) Uani 1 1 d . . . . .
H21_2 H 0.333342 0.424227 0.742625 0.053 Uiso 1 1 calc R U . . .
C22_2 C 0.3503(2) 0.33927(14) 0.81707(10) 0.0332(5) Uani 1 1 d . . . . .
H22_2 H 0.437549 0.347366 0.829873 0.040 Uiso 1 1 calc R U . . .
C23_2 C 0.6860(2) 0.23163(17) 1.09713(10) 0.0370(5) Uani 1 1 d . . . . .
H23A_2 H 0.595883 0.216028 1.086167 0.044 Uiso 1 1 calc R U . . .
H23B_2 H 0.706507 0.300892 1.121638 0.044 Uiso 1 1 calc R U . . .
C24_2 C 0.7520(2) 0.16038(17) 1.14034(11) 0.0386(5) Uani 1 1 d . . . . .
H24A_2 H 0.764463 0.185505 1.189869 0.046 Uiso 1 1 calc R U . . .
H24B_2 H 0.706495 0.093805 1.128639 0.046 Uiso 1 1 calc R U . . .
C25_2 C 0.87275(19) 0.15833(17) 1.12050(11) 0.0391(5) Uani 1 1 d . . . . .
H25A_2 H 0.912769 0.097383 1.129849 0.047 Uiso 1 1 calc R U . . .
H25B_2 H 0.929668 0.217067 1.145127 0.047 Uiso 1 1 calc R U . . .
C26_2 C 0.83324(19) 0.15995(17) 1.04443(11) 0.0377(5) Uani 1 1 d . . . . .
H26A_2 H 0.900411 0.190805 1.028871 0.045 Uiso 1 1 calc R U . . .
H26B_2 H 0.810035 0.091818 1.018215 0.045 Uiso 1 1 calc R U . . .
C27_2 C 0.7268(2) 0.31791(18) 0.84771(11) 0.0451(6) Uani 1 1 d . . . . .
H27A_2 H 0.806528 0.358768 0.860880 0.054 Uiso 1 1 calc R U . . .
H27B_2 H 0.661294 0.361299 0.854206 0.054 Uiso 1 1 calc R U . . .
C28_2 C 0.7008(4) 0.2664(2) 0.77616(14) 0.0829(10) Uani 1 1 d . . . . .
H28A_2 H 0.738209 0.305682 0.748286 0.099 Uiso 1 1 calc R U . . .
H28B_2 H 0.611207 0.254551 0.755440 0.099 Uiso 1 1 calc R U . . .
C29_2 C 0.7589(3) 0.1688(2) 0.78110(14) 0.0714(9) Uani 1 1 d . . . . .
H29A_2 H 0.700776 0.112398 0.753601 0.086 Uiso 1 1 calc R U . . .
H29B_2 H 0.834424 0.169155 0.764470 0.086 Uiso 1 1 calc R U . . .
C30_2 C 0.7886(2) 0.16135(18) 0.85604(13) 0.0479(6) Uani 1 1 d . . . . .
H30A_2 H 0.756360 0.095994 0.862519 0.057 Uiso 1 1 calc R U . . .
H30B_2 H 0.878594 0.169773 0.876017 0.057 Uiso 1 1 calc R U . . .
B1_2 B 0.36981(18) 0.22983(15) 0.91364(11) 0.0211(4) Uani 1 1 d . . . . .
Li1_2 Li 0.6279(3) 0.2304(2) 0.94847(16) 0.0259(7) 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
O1_1 C1_1 1.374(2) . ?
O1_1 B1_1 1.548(2) . ?
O1_1 Li1_1 1.873(3) . ?
O2_1 C22_1 1.442(3) . ?
O2_1 C25_1 1.425(3) . ?
O2_1 Li1_1 1.906(3) . ?
O3_1 C26_1 1.439(2) . ?
O3_1 C29_1 1.444(2) . ?
O3_1 Li1_1 1.914(3) . ?
C1_1 C2_1 1.391(2) . ?
C1_1 C3_1 1.389(2) . ?
C2_1 H2_1 0.9500 . ?
C2_1 C3_1 1.385(2) 2_566 ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.409(2) . ?
C4_1 C9_1 1.400(2) . ?
C4_1 B1_1 1.646(2) . ?
C4_1 Li1_1 2.633(4) . ?
C5_1 H5_1 0.9500 . ?
C5_1 C6_1 1.388(2) . ?
C5_1 Li1_1 2.476(4) . ?
C6_1 H6_1 0.9500 . ?
C6_1 C7_1 1.383(3) . ?
C7_1 H7_1 0.9500 . ?
C7_1 C8_1 1.385(3) . ?
C8_1 H8_1 0.9500 . ?
C8_1 C9_1 1.390(3) . ?
C9_1 H9_1 0.9500 . ?
C10_1 C11_1 1.399(3) . ?
C10_1 C15_1 1.400(2) . ?
C10_1 B1_1 1.631(3) . ?
C11_1 H11_1 0.9500 . ?
C11_1 C12_1 1.386(3) . ?
C12_1 H12_1 0.9500 . ?
C12_1 C13_1 1.378(3) . ?
C13_1 H13_1 0.9500 . ?
C13_1 C14_1 1.381(3) . ?
C14_1 H14_1 0.9500 . ?
C14_1 C15_1 1.388(3) . ?
C15_1 H15_1 0.9500 . ?
C16_1 C17_1 1.395(3) . ?
C16_1 C21_1 1.403(3) . ?
C16_1 B1_1 1.635(3) . ?
C17_1 H17_1 0.9500 . ?
C17_1 C18_1 1.394(3) . ?
C18_1 H18_1 0.9500 . ?
C18_1 C19_1 1.379(3) . ?
C19_1 H19_1 0.9500 . ?
C19_1 C20_1 1.381(3) . ?
C20_1 H20_1 0.9500 . ?
C20_1 C21_1 1.385(3) . ?
C21_1 H21_1 0.9500 . ?
C22_1 H22A_1 0.9900 . ?
C22_1 H22B_1 0.9900 . ?
C22_1 C23_1 1.508(3) . ?
C23_1 H23A_1 0.9900 . ?
C23_1 H23B_1 0.9900 . ?
C23_1 C24_1 1.513(4) . ?
C24_1 H24A_1 0.9900 . ?
C24_1 H24B_1 0.9900 . ?
C24_1 C25_1 1.505(3) . ?
C25_1 H25A_1 0.9900 . ?
C25_1 H25B_1 0.9900 . ?
C26_1 H26A_1 0.9900 . ?
C26_1 H26B_1 0.9900 . ?
C26_1 C27_1 1.505(3) . ?
C27_1 H27A_1 0.9900 . ?
C27_1 H27B_1 0.9900 . ?
C27_1 C28_1 1.480(3) . ?
C28_1 H28A_1 0.9900 . ?
C28_1 H28B_1 0.9900 . ?
C28_1 C29_1 1.500(3) . ?
C29_1 H29A_1 0.9900 . ?
C29_1 H29B_1 0.9900 . ?
O1_2 C1_2 1.370(2) . ?
O1_2 B1_2 1.547(2) . ?
O1_2 Li1_2 1.876(3) . ?
O2_2 C23_2 1.447(2) . ?
O2_2 C26_2 1.441(2) . ?
O2_2 Li1_2 1.897(3) . ?
O3_2 C27_2 1.443(3) . ?
O3_2 C30_2 1.433(3) . ?
O3_2 Li1_2 1.903(3) . ?
C1_2 C2_2 1.391(2) . ?
C1_2 C3_2 1.390(2) 2_667 ?
C1S_2 H1S_2 0.9500 . ?
C1S_2 C2S_2 1.380(3) . ?
C1S_2 C3S_2 1.381(3) 2_466 ?
C2_2 H2_2 0.9500 . ?
C2_2 C3_2 1.387(2) . ?
C2S_2 H2S_2 0.9500 . ?
C2S_2 C3S_2 1.375(4) . ?
C3_2 H3_2 0.9500 . ?
C3S_2 H3S_2 0.9500 . ?
C4S_2 H4S_2 0.9500 . ?
C4S_2 C5S_2 1.379(4) . ?
C4S_2 C6S_2 1.375(4) 2_767 ?
C5_2 H5_2 0.9500 . ?
C5_2 C6_2 1.388(2) . ?
C5_2 C10_2 1.409(2) . ?
C5_2 Li1_2 2.480(4) . ?
C5S_2 H5S_2 0.9500 . ?
C5S_2 C6S_2 1.372(4) . ?
C6_2 H6_2 0.9500 . ?
C6_2 C7_2 1.384(3) . ?
C6S_2 H6S_2 0.9500 . ?
C7_2 H7_2 0.9500 . ?
C7_2 C8_2 1.381(3) . ?
C7S_2 H7S_2 0.9500 . ?
C7S_2 C8S_2 1.376(4) . ?
C7S_2 C12S_2 1.373(4) . ?
C8_2 H8_2 0.9500 . ?
C8_2 C9_2 1.388(3) . ?
C8S_2 H8S_2 0.9500 . ?
C8S_2 C9S_2 1.379(4) . ?
C9_2 H9_2 0.9500 . ?
C9_2 C10_2 1.400(2) . ?
C9S_2 H9S_2 0.9500 . ?
C9S_2 C10S_2 1.371(4) . ?
C10_2 B1_2 1.647(3) . ?
C10_2 Li1_2 2.556(4) . ?
C10S_2 H10S_2 0.9500 . ?
C10S_2 C11S_2 1.376(4) . ?
C11_2 C12_2 1.399(3) . ?
C11_2 C16_2 1.402(3) . ?
C11_2 B1_2 1.630(3) . ?
C11S_2 H11S_2 0.9500 . ?
C11S_2 C12S_2 1.376(4) . ?
C12_2 H12_2 0.9500 . ?
C12_2 C13_2 1.392(3) . ?
C12S_2 H12S_2 0.9500 . ?
C13_2 H13_2 0.9500 . ?
C13_2 C14_2 1.380(3) . ?
C14_2 H14_2 0.9500 . ?
C14_2 C15_2 1.379(3) . ?
C15_2 H15_2 0.9500 . ?
C15_2 C16_2 1.389(3) . ?
C16_2 H16_2 0.9500 . ?
C17_2 C18_2 1.395(3) . ?
C17_2 C22_2 1.403(3) . ?
C17_2 B1_2 1.633(3) . ?
C18_2 H18_2 0.9500 . ?
C18_2 C19_2 1.397(3) . ?
C19_2 H19_2 0.9500 . ?
C19_2 C20_2 1.375(4) . ?
C20_2 H20_2 0.9500 . ?
C20_2 C21_2 1.378(4) . ?
C21_2 H21_2 0.9500 . ?
C21_2 C22_2 1.384(3) . ?
C22_2 H22_2 0.9500 . ?
C23_2 H23A_2 0.9900 . ?
C23_2 H23B_2 0.9900 . ?
C23_2 C24_2 1.517(3) . ?
C24_2 H24A_2 0.9900 . ?
C24_2 H24B_2 0.9900 . ?
C24_2 C25_2 1.511(3) . ?
C25_2 H25A_2 0.9900 . ?
C25_2 H25B_2 0.9900 . ?
C25_2 C26_2 1.513(3) . ?
C26_2 H26A_2 0.9900 . ?
C26_2 H26B_2 0.9900 . ?
C27_2 H27A_2 0.9900 . ?
C27_2 H27B_2 0.9900 . ?
C27_2 C28_2 1.474(4) . ?
C28_2 H28A_2 0.9900 . ?
C28_2 H28B_2 0.9900 . ?
C28_2 C29_2 1.522(4) . ?
C29_2 H29A_2 0.9900 . ?
C29_2 H29B_2 0.9900 . ?
C29_2 C30_2 1.506(4) . ?
C30_2 H30A_2 0.9900 . ?
C30_2 H30B_2 0.9900 . ?
B1_2 Li1_2 2.819(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1_1 O1_1 B1_1 123.78(13) . . ?
C1_1 O1_1 Li1_1 123.26(14) . . ?
B1_1 O1_1 Li1_1 111.97(14) . . ?
C22_1 O2_1 Li1_1 126.44(16) . . ?
C25_1 O2_1 C22_1 104.53(16) . . ?
C25_1 O2_1 Li1_1 125.19(17) . . ?
C26_1 O3_1 C29_1 108.85(15) . . ?
C26_1 O3_1 Li1_1 123.07(15) . . ?
C29_1 O3_1 Li1_1 121.63(14) . . ?
O1_1 C1_1 C2_1 123.84(15) . . ?
O1_1 C1_1 C3_1 118.02(14) . . ?
C3_1 C1_1 C2_1 118.13(15) . . ?
C1_1 C2_1 H2_1 119.8 . . ?
C3_1 C2_1 C1_1 120.47(16) 2_566 . ?
C3_1 C2_1 H2_1 119.8 2_566 . ?
C1_1 C3_1 H3_1 119.3 . . ?
C2_1 C3_1 C1_1 121.40(15) 2_566 . ?
C2_1 C3_1 H3_1 119.3 2_566 . ?
C5_1 C4_1 B1_1 120.82(15) . . ?
C5_1 C4_1 Li1_1 67.94(12) . . ?
C9_1 C4_1 C5_1 115.45(16) . . ?
C9_1 C4_1 B1_1 123.70(16) . . ?
C9_1 C4_1 Li1_1 125.27(14) . . ?
B1_1 C4_1 Li1_1 79.59(11) . . ?
C4_1 C5_1 H5_1 118.6 . . ?
C4_1 C5_1 Li1_1 80.23(12) . . ?
C6_1 C5_1 C4_1 122.80(17) . . ?
C6_1 C5_1 H5_1 118.6 . . ?
C6_1 C5_1 Li1_1 117.95(14) . . ?
Li1_1 C5_1 H5_1 71.8 . . ?
C5_1 C6_1 H6_1 120.1 . . ?
C7_1 C6_1 C5_1 119.70(18) . . ?
C7_1 C6_1 H6_1 120.1 . . ?
C6_1 C7_1 H7_1 120.3 . . ?
C6_1 C7_1 C8_1 119.40(17) . . ?
C8_1 C7_1 H7_1 120.3 . . ?
C7_1 C8_1 H8_1 119.9 . . ?
C7_1 C8_1 C9_1 120.26(18) . . ?
C9_1 C8_1 H8_1 119.9 . . ?
C4_1 C9_1 H9_1 118.8 . . ?
C8_1 C9_1 C4_1 122.33(18) . . ?
C8_1 C9_1 H9_1 118.8 . . ?
C11_1 C10_1 C15_1 115.14(16) . . ?
C11_1 C10_1 B1_1 124.19(16) . . ?
C15_1 C10_1 B1_1 120.59(16) . . ?
C10_1 C11_1 H11_1 118.6 . . ?
C12_1 C11_1 C10_1 122.74(18) . . ?
C12_1 C11_1 H11_1 118.6 . . ?
C11_1 C12_1 H12_1 119.7 . . ?
C13_1 C12_1 C11_1 120.55(19) . . ?
C13_1 C12_1 H12_1 119.7 . . ?
C12_1 C13_1 H13_1 120.8 . . ?
C12_1 C13_1 C14_1 118.41(18) . . ?
C14_1 C13_1 H13_1 120.8 . . ?
C13_1 C14_1 H14_1 119.6 . . ?
C13_1 C14_1 C15_1 120.71(18) . . ?
C15_1 C14_1 H14_1 119.6 . . ?
C10_1 C15_1 H15_1 118.8 . . ?
C14_1 C15_1 C10_1 122.42(18) . . ?
C14_1 C15_1 H15_1 118.8 . . ?
C17_1 C16_1 C21_1 115.63(17) . . ?
C17_1 C16_1 B1_1 124.67(16) . . ?
C21_1 C16_1 B1_1 119.60(16) . . ?
C16_1 C17_1 H17_1 118.9 . . ?
C18_1 C17_1 C16_1 122.29(18) . . ?
C18_1 C17_1 H17_1 118.9 . . ?
C17_1 C18_1 H18_1 119.8 . . ?
C19_1 C18_1 C17_1 120.39(18) . . ?
C19_1 C18_1 H18_1 119.8 . . ?
C18_1 C19_1 H19_1 120.6 . . ?
C18_1 C19_1 C20_1 118.82(18) . . ?
C20_1 C19_1 H19_1 120.6 . . ?
C19_1 C20_1 H20_1 119.8 . . ?
C19_1 C20_1 C21_1 120.44(19) . . ?
C21_1 C20_1 H20_1 119.8 . . ?
C16_1 C21_1 H21_1 118.8 . . ?
C20_1 C21_1 C16_1 122.42(18) . . ?
C20_1 C21_1 H21_1 118.8 . . ?
O2_1 C22_1 H22A_1 110.7 . . ?
O2_1 C22_1 H22B_1 110.7 . . ?
O2_1 C22_1 C23_1 105.32(19) . . ?
H22A_1 C22_1 H22B_1 108.8 . . ?
C23_1 C22_1 H22A_1 110.7 . . ?
C23_1 C22_1 H22B_1 110.7 . . ?
C22_1 C23_1 H23A_1 110.7 . . ?
C22_1 C23_1 H23B_1 110.7 . . ?
C22_1 C23_1 C24_1 105.02(19) . . ?
H23A_1 C23_1 H23B_1 108.8 . . ?
C24_1 C23_1 H23A_1 110.7 . . ?
C24_1 C23_1 H23B_1 110.7 . . ?
C23_1 C24_1 H24A_1 111.1 . . ?
C23_1 C24_1 H24B_1 111.1 . . ?
H24A_1 C24_1 H24B_1 109.1 . . ?
C25_1 C24_1 C23_1 103.2(2) . . ?
C25_1 C24_1 H24A_1 111.1 . . ?
C25_1 C24_1 H24B_1 111.1 . . ?
O2_1 C25_1 C24_1 103.85(18) . . ?
O2_1 C25_1 H25A_1 111.0 . . ?
O2_1 C25_1 H25B_1 111.0 . . ?
C24_1 C25_1 H25A_1 111.0 . . ?
C24_1 C25_1 H25B_1 111.0 . . ?
H25A_1 C25_1 H25B_1 109.0 . . ?
O3_1 C26_1 H26A_1 110.6 . . ?
O3_1 C26_1 H26B_1 110.6 . . ?
O3_1 C26_1 C27_1 105.60(18) . . ?
H26A_1 C26_1 H26B_1 108.8 . . ?
C27_1 C26_1 H26A_1 110.6 . . ?
C27_1 C26_1 H26B_1 110.6 . . ?
C26_1 C27_1 H27A_1 111.3 . . ?
C26_1 C27_1 H27B_1 111.3 . . ?
H27A_1 C27_1 H27B_1 109.2 . . ?
C28_1 C27_1 C26_1 102.5(2) . . ?
C28_1 C27_1 H27A_1 111.3 . . ?
C28_1 C27_1 H27B_1 111.3 . . ?
C27_1 C28_1 H28A_1 111.1 . . ?
C27_1 C28_1 H28B_1 111.1 . . ?
C27_1 C28_1 C29_1 103.5(2) . . ?
H28A_1 C28_1 H28B_1 109.0 . . ?
C29_1 C28_1 H28A_1 111.1 . . ?
C29_1 C28_1 H28B_1 111.1 . . ?
O3_1 C29_1 C28_1 105.83(17) . . ?
O3_1 C29_1 H29A_1 110.6 . . ?
O3_1 C29_1 H29B_1 110.6 . . ?
C28_1 C29_1 H29A_1 110.6 . . ?
C28_1 C29_1 H29B_1 110.6 . . ?
H29A_1 C29_1 H29B_1 108.7 . . ?
O1_1 B1_1 C4_1 103.37(13) . . ?
O1_1 B1_1 C10_1 110.40(14) . . ?
O1_1 B1_1 C16_1 108.89(14) . . ?
C10_1 B1_1 C4_1 107.87(14) . . ?
C10_1 B1_1 C16_1 115.62(14) . . ?
C16_1 B1_1 C4_1 109.98(14) . . ?
O1_1 Li1_1 O2_1 127.01(18) . . ?
O1_1 Li1_1 O3_1 113.87(16) . . ?
O1_1 Li1_1 C4_1 65.07(10) . . ?
O1_1 Li1_1 C5_1 86.83(13) . . ?
O2_1 Li1_1 O3_1 111.43(16) . . ?
O2_1 Li1_1 C4_1 106.84(14) . . ?
O2_1 Li1_1 C5_1 113.27(15) . . ?
O3_1 Li1_1 C4_1 126.39(16) . . ?
O3_1 Li1_1 C5_1 97.24(14) . . ?
C5_1 Li1_1 C4_1 31.83(7) . . ?
C1_2 O1_2 B1_2 124.47(13) . . ?
C1_2 O1_2 Li1_2 124.36(14) . . ?
B1_2 O1_2 Li1_2 110.49(14) . . ?
C23_2 O2_2 Li1_2 122.77(14) . . ?
C26_2 O2_2 C23_2 109.56(14) . . ?
C26_2 O2_2 Li1_2 123.75(15) . . ?
C27_2 O3_2 Li1_2 122.65(16) . . ?
C30_2 O3_2 C27_2 106.52(16) . . ?
C30_2 O3_2 Li1_2 127.70(16) . . ?
O1_2 C1_2 C2_2 123.95(15) . . ?
O1_2 C1_2 C3_2 117.86(15) . 2_667 ?
C3_2 C1_2 C2_2 118.19(16) 2_667 . ?
C2S_2 C1S_2 H1S_2 119.9 . . ?
C2S_2 C1S_2 C3S_2 120.1(2) . 2_466 ?
C3S_2 C1S_2 H1S_2 119.9 2_466 . ?
C1_2 C2_2 H2_2 119.7 . . ?
C3_2 C2_2 C1_2 120.58(16) . . ?
C3_2 C2_2 H2_2 119.7 . . ?
C1S_2 C2S_2 H2S_2 119.9 . . ?
C3S_2 C2S_2 C1S_2 120.1(2) . . ?
C3S_2 C2S_2 H2S_2 119.9 . . ?
C1_2 C3_2 H3_2 119.4 2_667 . ?
C2_2 C3_2 C1_2 121.22(16) . 2_667 ?
C2_2 C3_2 H3_2 119.4 . . ?
C1S_2 C3S_2 H3S_2 120.1 2_466 . ?
C2S_2 C3S_2 C1S_2 119.8(2) . 2_466 ?
C2S_2 C3S_2 H3S_2 120.1 . . ?
C5S_2 C4S_2 H4S_2 120.0 . . ?
C6S_2 C4S_2 H4S_2 120.0 2_767 . ?
C6S_2 C4S_2 C5S_2 120.1(2) 2_767 . ?
C6_2 C5_2 H5_2 118.7 . . ?
C6_2 C5_2 C10_2 122.68(17) . . ?
C6_2 C5_2 Li1_2 113.91(14) . . ?
C10_2 C5_2 H5_2 118.7 . . ?
C10_2 C5_2 Li1_2 76.72(12) . . ?
Li1_2 C5_2 H5_2 79.4 . . ?
C4S_2 C5S_2 H5S_2 119.8 . . ?
C6S_2 C5S_2 C4S_2 120.4(3) . . ?
C6S_2 C5S_2 H5S_2 119.8 . . ?
C5_2 C6_2 H6_2 120.1 . . ?
C7_2 C6_2 C5_2 119.90(17) . . ?
C7_2 C6_2 H6_2 120.1 . . ?
C4S_2 C6S_2 H6S_2 120.2 2_767 . ?
C5S_2 C6S_2 C4S_2 119.6(2) . 2_767 ?
C5S_2 C6S_2 H6S_2 120.2 . . ?
C6_2 C7_2 H7_2 120.5 . . ?
C8_2 C7_2 C6_2 119.09(17) . . ?
C8_2 C7_2 H7_2 120.5 . . ?
C8S_2 C7S_2 H7S_2 120.1 . . ?
C12S_2 C7S_2 H7S_2 120.1 . . ?
C12S_2 C7S_2 C8S_2 119.8(3) . . ?
C7_2 C8_2 H8_2 119.7 . . ?
C7_2 C8_2 C9_2 120.62(18) . . ?
C9_2 C8_2 H8_2 119.7 . . ?
C7S_2 C8S_2 H8S_2 119.8 . . ?
C7S_2 C8S_2 C9S_2 120.5(2) . . ?
C9S_2 C8S_2 H8S_2 119.8 . . ?
C8_2 C9_2 H9_2 118.9 . . ?
C8_2 C9_2 C10_2 122.23(18) . . ?
C10_2 C9_2 H9_2 118.9 . . ?
C8S_2 C9S_2 H9S_2 120.1 . . ?
C10S_2 C9S_2 C8S_2 119.8(3) . . ?
C10S_2 C9S_2 H9S_2 120.1 . . ?
C5_2 C10_2 B1_2 120.15(15) . . ?
C5_2 C10_2 Li1_2 70.83(12) . . ?
C9_2 C10_2 C5_2 115.42(16) . . ?
C9_2 C10_2 B1_2 124.42(16) . . ?
C9_2 C10_2 Li1_2 117.13(14) . . ?
B1_2 C10_2 Li1_2 81.14(12) . . ?
C9S_2 C10S_2 H10S_2 120.2 . . ?
C9S_2 C10S_2 C11S_2 119.6(3) . . ?
C11S_2 C10S_2 H10S_2 120.2 . . ?
C12_2 C11_2 C16_2 115.45(17) . . ?
C12_2 C11_2 B1_2 124.11(16) . . ?
C16_2 C11_2 B1_2 120.42(16) . . ?
C10S_2 C11S_2 H11S_2 119.7 . . ?
C12S_2 C11S_2 C10S_2 120.7(2) . . ?
C12S_2 C11S_2 H11S_2 119.7 . . ?
C11_2 C12_2 H12_2 118.7 . . ?
C13_2 C12_2 C11_2 122.53(19) . . ?
C13_2 C12_2 H12_2 118.7 . . ?
C7S_2 C12S_2 C11S_2 119.7(3) . . ?
C7S_2 C12S_2 H12S_2 120.2 . . ?
C11S_2 C12S_2 H12S_2 120.2 . . ?
C12_2 C13_2 H13_2 120.0 . . ?
C14_2 C13_2 C12_2 120.1(2) . . ?
C14_2 C13_2 H13_2 120.0 . . ?
C13_2 C14_2 H14_2 120.4 . . ?
C15_2 C14_2 C13_2 119.23(19) . . ?
C15_2 C14_2 H14_2 120.4 . . ?
C14_2 C15_2 H15_2 119.9 . . ?
C14_2 C15_2 C16_2 120.2(2) . . ?
C16_2 C15_2 H15_2 119.9 . . ?
C11_2 C16_2 H16_2 118.8 . . ?
C15_2 C16_2 C11_2 122.48(19) . . ?
C15_2 C16_2 H16_2 118.8 . . ?
C18_2 C17_2 C22_2 115.24(18) . . ?
C18_2 C17_2 B1_2 124.83(18) . . ?
C22_2 C17_2 B1_2 119.93(17) . . ?
C17_2 C18_2 H18_2 119.0 . . ?
C17_2 C18_2 C19_2 122.1(2) . . ?
C19_2 C18_2 H18_2 119.0 . . ?
C18_2 C19_2 H19_2 119.6 . . ?
C20_2 C19_2 C18_2 120.7(2) . . ?
C20_2 C19_2 H19_2 119.6 . . ?
C19_2 C20_2 H20_2 120.6 . . ?
C19_2 C20_2 C21_2 118.9(2) . . ?
C21_2 C20_2 H20_2 120.6 . . ?
C20_2 C21_2 H21_2 119.9 . . ?
C20_2 C21_2 C22_2 120.1(2) . . ?
C22_2 C21_2 H21_2 119.9 . . ?
C17_2 C22_2 H22_2 118.5 . . ?
C21_2 C22_2 C17_2 123.0(2) . . ?
C21_2 C22_2 H22_2 118.5 . . ?
O2_2 C23_2 H23A_2 110.7 . . ?
O2_2 C23_2 H23B_2 110.7 . . ?
O2_2 C23_2 C24_2 105.45(16) . . ?
H23A_2 C23_2 H23B_2 108.8 . . ?
C24_2 C23_2 H23A_2 110.7 . . ?
C24_2 C23_2 H23B_2 110.7 . . ?
C23_2 C24_2 H24A_2 111.4 . . ?
C23_2 C24_2 H24B_2 111.4 . . ?
H24A_2 C24_2 H24B_2 109.3 . . ?
C25_2 C24_2 C23_2 101.81(17) . . ?
C25_2 C24_2 H24A_2 111.4 . . ?
C25_2 C24_2 H24B_2 111.4 . . ?
C24_2 C25_2 H25A_2 111.3 . . ?
C24_2 C25_2 H25B_2 111.3 . . ?
C24_2 C25_2 C26_2 102.30(17) . . ?
H25A_2 C25_2 H25B_2 109.2 . . ?
C26_2 C25_2 H25A_2 111.3 . . ?
C26_2 C25_2 H25B_2 111.3 . . ?
O2_2 C26_2 C25_2 105.31(16) . . ?
O2_2 C26_2 H26A_2 110.7 . . ?
O2_2 C26_2 H26B_2 110.7 . . ?
C25_2 C26_2 H26A_2 110.7 . . ?
C25_2 C26_2 H26B_2 110.7 . . ?
H26A_2 C26_2 H26B_2 108.8 . . ?
O3_2 C27_2 H27A_2 110.8 . . ?
O3_2 C27_2 H27B_2 110.8 . . ?
O3_2 C27_2 C28_2 104.8(2) . . ?
H27A_2 C27_2 H27B_2 108.9 . . ?
C28_2 C27_2 H27A_2 110.8 . . ?
C28_2 C27_2 H27B_2 110.8 . . ?
C27_2 C28_2 H28A_2 110.9 . . ?
C27_2 C28_2 H28B_2 110.9 . . ?
C27_2 C28_2 C29_2 104.3(2) . . ?
H28A_2 C28_2 H28B_2 108.9 . . ?
C29_2 C28_2 H28A_2 110.9 . . ?
C29_2 C28_2 H28B_2 110.9 . . ?
C28_2 C29_2 H29A_2 110.7 . . ?
C28_2 C29_2 H29B_2 110.7 . . ?
H29A_2 C29_2 H29B_2 108.8 . . ?
C30_2 C29_2 C28_2 105.2(2) . . ?
C30_2 C29_2 H29A_2 110.7 . . ?
C30_2 C29_2 H29B_2 110.7 . . ?
O3_2 C30_2 C29_2 105.8(2) . . ?
O3_2 C30_2 H30A_2 110.6 . . ?
O3_2 C30_2 H30B_2 110.6 . . ?
C29_2 C30_2 H30A_2 110.6 . . ?
C29_2 C30_2 H30B_2 110.6 . . ?
H30A_2 C30_2 H30B_2 108.7 . . ?
O1_2 B1_2 C10_2 102.07(13) . . ?
O1_2 B1_2 C11_2 110.53(15) . . ?
O1_2 B1_2 C17_2 109.46(14) . . ?
O1_2 B1_2 Li1_2 38.57(9) . . ?
C10_2 B1_2 Li1_2 63.60(11) . . ?
C11_2 B1_2 C10_2 108.53(14) . . ?
C11_2 B1_2 C17_2 114.24(15) . . ?
C11_2 B1_2 Li1_2 119.10(13) . . ?
C17_2 B1_2 C10_2 111.33(15) . . ?
C17_2 B1_2 Li1_2 124.90(14) . . ?
O1_2 Li1_2 O2_2 114.73(16) . . ?
O1_2 Li1_2 O3_2 126.94(18) . . ?
O1_2 Li1_2 C5_2 88.05(13) . . ?
O1_2 Li1_2 C10_2 66.15(11) . . ?
O1_2 Li1_2 B1_2 30.94(7) . . ?
O2_2 Li1_2 O3_2 108.22(16) . . ?
O2_2 Li1_2 C5_2 97.79(14) . . ?
O2_2 Li1_2 C10_2 127.92(16) . . ?
O2_2 Li1_2 B1_2 126.16(15) . . ?
O3_2 Li1_2 C5_2 115.82(15) . . ?
O3_2 Li1_2 C10_2 109.07(15) . . ?
O3_2 Li1_2 B1_2 125.59(15) . . ?
C5_2 Li1_2 C10_2 32.45(7) . . ?
C5_2 Li1_2 B1_2 59.63(9) . . ?
C10_2 Li1_2 B1_2 35.26(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
_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_1 C1_1 C2_1 C3_1 178.81(15) . . . 2_566 ?
O1_1 C1_1 C3_1 C2_1 -178.87(15) . . . 2_566 ?
O2_1 C22_1 C23_1 C24_1 -13.8(3) . . . . ?
O3_1 C26_1 C27_1 C28_1 -32.1(3) . . . . ?
C1_1 O1_1 B1_1 C4_1 169.31(13) . . . . ?
C1_1 O1_1 B1_1 C10_1 -75.54(19) . . . . ?
C1_1 O1_1 B1_1 C16_1 52.4(2) . . . . ?
C1_1 O1_1 Li1_1 O2_1 -76.4(3) . . . . ?
C1_1 O1_1 Li1_1 O3_1 70.1(2) . . . . ?
C1_1 O1_1 Li1_1 C4_1 -169.24(14) . . . . ?
C1_1 O1_1 Li1_1 C5_1 166.63(12) . . . . ?
C2_1 C1_1 C3_1 C2_1 0.1(3) . . . 2_566 ?
C3_1 C1_1 C2_1 C3_1 -0.1(3) . . . 2_566 ?
C4_1 C5_1 C6_1 C7_1 -2.1(3) . . . . ?
C5_1 C4_1 C9_1 C8_1 -1.2(3) . . . . ?
C5_1 C4_1 B1_1 O1_1 56.1(2) . . . . ?
C5_1 C4_1 B1_1 C10_1 -60.9(2) . . . . ?
C5_1 C4_1 B1_1 C16_1 172.21(15) . . . . ?
C5_1 C6_1 C7_1 C8_1 -0.3(3) . . . . ?
C6_1 C7_1 C8_1 C9_1 1.8(3) . . . . ?
C7_1 C8_1 C9_1 C4_1 -1.0(3) . . . . ?
C9_1 C4_1 C5_1 C6_1 2.8(3) . . . . ?
C9_1 C4_1 C5_1 Li1_1 119.81(16) . . . . ?
C9_1 C4_1 B1_1 O1_1 -125.94(17) . . . . ?
C9_1 C4_1 B1_1 C10_1 117.12(18) . . . . ?
C9_1 C4_1 B1_1 C16_1 -9.8(2) . . . . ?
C10_1 C11_1 C12_1 C13_1 0.5(3) . . . . ?
C11_1 C10_1 C15_1 C14_1 1.9(3) . . . . ?
C11_1 C10_1 B1_1 O1_1 6.0(2) . . . . ?
C11_1 C10_1 B1_1 C4_1 118.28(18) . . . . ?
C11_1 C10_1 B1_1 C16_1 -118.16(18) . . . . ?
C11_1 C12_1 C13_1 C14_1 1.0(3) . . . . ?
C12_1 C13_1 C14_1 C15_1 -1.0(3) . . . . ?
C13_1 C14_1 C15_1 C10_1 -0.5(3) . . . . ?
C15_1 C10_1 C11_1 C12_1 -1.9(3) . . . . ?
C15_1 C10_1 B1_1 O1_1 -170.64(14) . . . . ?
C15_1 C10_1 B1_1 C4_1 -58.4(2) . . . . ?
C15_1 C10_1 B1_1 C16_1 65.2(2) . . . . ?
C16_1 C17_1 C18_1 C19_1 -0.7(3) . . . . ?
C17_1 C16_1 C21_1 C20_1 0.7(3) . . . . ?
C17_1 C16_1 B1_1 O1_1 -152.83(16) . . . . ?
C17_1 C16_1 B1_1 C4_1 94.55(19) . . . . ?
C17_1 C16_1 B1_1 C10_1 -27.9(2) . . . . ?
C17_1 C18_1 C19_1 C20_1 0.4(3) . . . . ?
C18_1 C19_1 C20_1 C21_1 0.5(3) . . . . ?
C19_1 C20_1 C21_1 C16_1 -1.0(3) . . . . ?
C21_1 C16_1 C17_1 C18_1 0.2(3) . . . . ?
C21_1 C16_1 B1_1 O1_1 31.1(2) . . . . ?
C21_1 C16_1 B1_1 C4_1 -81.55(19) . . . . ?
C21_1 C16_1 B1_1 C10_1 156.00(16) . . . . ?
C22_1 O2_1 C25_1 C24_1 -43.6(2) . . . . ?
C22_1 C23_1 C24_1 C25_1 -11.8(3) . . . . ?
C23_1 C24_1 C25_1 O2_1 33.7(3) . . . . ?
C25_1 O2_1 C22_1 C23_1 35.8(2) . . . . ?
C26_1 O3_1 C29_1 C28_1 8.5(2) . . . . ?
C26_1 C27_1 C28_1 C29_1 36.7(3) . . . . ?
C27_1 C28_1 C29_1 O3_1 -28.6(3) . . . . ?
C29_1 O3_1 C26_1 C27_1 14.7(2) . . . . ?
B1_1 O1_1 C1_1 C2_1 14.0(2) . . . . ?
B1_1 O1_1 C1_1 C3_1 -167.09(15) . . . . ?
B1_1 O1_1 Li1_1 O2_1 92.6(2) . . . . ?
B1_1 O1_1 Li1_1 O3_1 -120.92(17) . . . . ?
B1_1 O1_1 Li1_1 C4_1 -0.27(12) . . . . ?
B1_1 O1_1 Li1_1 C5_1 -24.40(15) . . . . ?
B1_1 C4_1 C5_1 C6_1 -179.10(16) . . . . ?
B1_1 C4_1 C5_1 Li1_1 -62.04(16) . . . . ?
B1_1 C4_1 C9_1 C8_1 -179.26(17) . . . . ?
B1_1 C10_1 C11_1 C12_1 -178.68(17) . . . . ?
B1_1 C10_1 C15_1 C14_1 178.81(16) . . . . ?
B1_1 C16_1 C17_1 C18_1 -176.08(17) . . . . ?
B1_1 C16_1 C21_1 C20_1 177.15(17) . . . . ?
Li1_1 O1_1 C1_1 C2_1 -178.30(17) . . . . ?
Li1_1 O1_1 C1_1 C3_1 0.6(2) . . . . ?
Li1_1 O1_1 B1_1 C4_1 0.40(18) . . . . ?
Li1_1 O1_1 B1_1 C10_1 115.55(16) . . . . ?
Li1_1 O1_1 B1_1 C16_1 -116.50(16) . . . . ?
Li1_1 O2_1 C22_1 C23_1 -122.9(2) . . . . ?
Li1_1 O2_1 C25_1 C24_1 115.4(2) . . . . ?
Li1_1 O3_1 C26_1 C27_1 -137.44(19) . . . . ?
Li1_1 O3_1 C29_1 C28_1 161.11(19) . . . . ?
Li1_1 C4_1 C5_1 C6_1 -117.05(19) . . . . ?
Li1_1 C4_1 C9_1 C8_1 78.9(2) . . . . ?
Li1_1 C4_1 B1_1 O1_1 -0.27(12) . . . . ?
Li1_1 C4_1 B1_1 C10_1 -117.21(14) . . . . ?
Li1_1 C4_1 B1_1 C16_1 115.87(14) . . . . ?
Li1_1 C5_1 C6_1 C7_1 -98.6(2) . . . . ?
O1_2 C1_2 C2_2 C3_2 179.90(16) . . . . ?
O2_2 C23_2 C24_2 C25_2 31.8(2) . . . . ?
O3_2 C27_2 C28_2 C29_2 -30.4(3) . . . . ?
C1_2 O1_2 B1_2 C10_2 166.90(14) . . . . ?
C1_2 O1_2 B1_2 C11_2 -77.81(19) . . . . ?
C1_2 O1_2 B1_2 C17_2 48.9(2) . . . . ?
C1_2 O1_2 B1_2 Li1_2 170.9(2) . . . . ?
C1_2 O1_2 Li1_2 O2_2 69.4(2) . . . . ?
C1_2 O1_2 Li1_2 O3_2 -71.6(3) . . . . ?
C1_2 O1_2 Li1_2 C5_2 167.10(13) . . . . ?
C1_2 O1_2 Li1_2 C10_2 -168.15(14) . . . . ?
C1_2 O1_2 Li1_2 B1_2 -170.9(2) . . . . ?
C1_2 C2_2 C3_2 C1_2 -0.4(3) . . . 2_667 ?
C1S_2 C2S_2 C3S_2 C1S_2 0.4(4) . . . 2_466 ?
C3_2 C1_2 C2_2 C3_2 0.4(3) 2_667 . . . ?
C3S_2 C1S_2 C2S_2 C3S_2 -0.4(4) 2_466 . . . ?
C4S_2 C5S_2 C6S_2 C4S_2 -1.0(4) . . . 2_767 ?
C5_2 C6_2 C7_2 C8_2 1.1(3) . . . . ?
C5_2 C10_2 B1_2 O1_2 64.42(19) . . . . ?
C5_2 C10_2 B1_2 C11_2 -52.3(2) . . . . ?
C5_2 C10_2 B1_2 C17_2 -178.88(15) . . . . ?
C5_2 C10_2 B1_2 Li1_2 61.65(16) . . . . ?
C6_2 C5_2 C10_2 C9_2 1.6(3) . . . . ?
C6_2 C5_2 C10_2 B1_2 -177.10(16) . . . . ?
C6_2 C5_2 C10_2 Li1_2 -110.08(19) . . . . ?
C6_2 C7_2 C8_2 C9_2 1.0(3) . . . . ?
C6S_2 C4S_2 C5S_2 C6S_2 1.0(4) 2_767 . . . ?
C7_2 C8_2 C9_2 C10_2 -1.9(3) . . . . ?
C7S_2 C8S_2 C9S_2 C10S_2 0.2(4) . . . . ?
C8_2 C9_2 C10_2 C5_2 0.6(3) . . . . ?
C8_2 C9_2 C10_2 B1_2 179.21(18) . . . . ?
C8_2 C9_2 C10_2 Li1_2 81.1(2) . . . . ?
C8S_2 C7S_2 C12S_2 C11S_2 -0.3(4) . . . . ?
C8S_2 C9S_2 C10S_2 C11S_2 0.3(4) . . . . ?
C9_2 C10_2 B1_2 O1_2 -114.15(18) . . . . ?
C9_2 C10_2 B1_2 C11_2 129.12(18) . . . . ?
C9_2 C10_2 B1_2 C17_2 2.5(2) . . . . ?
C9_2 C10_2 B1_2 Li1_2 -116.92(19) . . . . ?
C9S_2 C10S_2 C11S_2 C12S_2 -0.8(4) . . . . ?
C10_2 C5_2 C6_2 C7_2 -2.5(3) . . . . ?
C10S_2 C11S_2 C12S_2 C7S_2 0.8(4) . . . . ?
C11_2 C12_2 C13_2 C14_2 -0.4(3) . . . . ?
C12_2 C11_2 C16_2 C15_2 2.3(3) . . . . ?
C12_2 C11_2 B1_2 O1_2 8.5(2) . . . . ?
C12_2 C11_2 B1_2 C10_2 119.69(18) . . . . ?
C12_2 C11_2 B1_2 C17_2 -115.45(19) . . . . ?
C12_2 C11_2 B1_2 Li1_2 50.2(2) . . . . ?
C12_2 C13_2 C14_2 C15_2 0.8(3) . . . . ?
C12S_2 C7S_2 C8S_2 C9S_2 -0.2(4) . . . . ?
C13_2 C14_2 C15_2 C16_2 0.3(3) . . . . ?
C14_2 C15_2 C16_2 C11_2 -1.9(3) . . . . ?
C16_2 C11_2 C12_2 C13_2 -1.1(3) . . . . ?
C16_2 C11_2 B1_2 O1_2 -169.63(15) . . . . ?
C16_2 C11_2 B1_2 C10_2 -58.5(2) . . . . ?
C16_2 C11_2 B1_2 C17_2 66.4(2) . . . . ?
C16_2 C11_2 B1_2 Li1_2 -127.97(17) . . . . ?
C17_2 C18_2 C19_2 C20_2 -0.4(3) . . . . ?
C18_2 C17_2 C22_2 C21_2 0.5(3) . . . . ?
C18_2 C17_2 B1_2 O1_2 -147.01(17) . . . . ?
C18_2 C17_2 B1_2 C10_2 100.9(2) . . . . ?
C18_2 C17_2 B1_2 C11_2 -22.5(2) . . . . ?
C18_2 C17_2 B1_2 Li1_2 172.86(16) . . . . ?
C18_2 C19_2 C20_2 C21_2 0.0(3) . . . . ?
C19_2 C20_2 C21_2 C22_2 0.7(3) . . . . ?
C20_2 C21_2 C22_2 C17_2 -0.9(3) . . . . ?
C22_2 C17_2 C18_2 C19_2 0.2(3) . . . . ?
C22_2 C17_2 B1_2 O1_2 33.7(2) . . . . ?
C22_2 C17_2 B1_2 C10_2 -78.4(2) . . . . ?
C22_2 C17_2 B1_2 C11_2 158.21(16) . . . . ?
C22_2 C17_2 B1_2 Li1_2 -6.5(2) . . . . ?
C23_2 O2_2 C26_2 C25_2 -13.2(2) . . . . ?
C23_2 O2_2 Li1_2 O1_2 17.7(3) . . . . ?
C23_2 O2_2 Li1_2 O3_2 165.74(16) . . . . ?
C23_2 O2_2 Li1_2 C5_2 -73.74(19) . . . . ?
C23_2 O2_2 Li1_2 C10_2 -60.4(3) . . . . ?
C23_2 O2_2 Li1_2 B1_2 -15.9(3) . . . . ?
C23_2 C24_2 C25_2 C26_2 -39.0(2) . . . . ?
C24_2 C25_2 C26_2 O2_2 32.8(2) . . . . ?
C26_2 O2_2 C23_2 C24_2 -11.8(2) . . . . ?
C26_2 O2_2 Li1_2 O1_2 173.07(17) . . . . ?
C26_2 O2_2 Li1_2 O3_2 -38.9(2) . . . . ?
C26_2 O2_2 Li1_2 C5_2 81.62(19) . . . . ?
C26_2 O2_2 Li1_2 C10_2 94.9(2) . . . . ?
C26_2 O2_2 Li1_2 B1_2 139.47(18) . . . . ?
C27_2 O3_2 C30_2 C29_2 -29.4(3) . . . . ?
C27_2 C28_2 C29_2 C30_2 12.6(3) . . . . ?
C28_2 C29_2 C30_2 O3_2 9.8(3) . . . . ?
C30_2 O3_2 C27_2 C28_2 37.9(3) . . . . ?
B1_2 O1_2 C1_2 C2_2 13.6(3) . . . . ?
B1_2 O1_2 C1_2 C3_2 -166.85(16) . . . 2_667 ?
B1_2 O1_2 Li1_2 O2_2 -119.68(17) . . . . ?
B1_2 O1_2 Li1_2 O3_2 99.3(2) . . . . ?
B1_2 O1_2 Li1_2 C5_2 -22.01(15) . . . . ?
B1_2 O1_2 Li1_2 C10_2 2.74(13) . . . . ?
B1_2 C11_2 C12_2 C13_2 -179.38(17) . . . . ?
B1_2 C11_2 C16_2 C15_2 -179.40(17) . . . . ?
B1_2 C17_2 C18_2 C19_2 -179.15(17) . . . . ?
B1_2 C17_2 C22_2 C21_2 179.86(18) . . . . ?
Li1_2 O1_2 C1_2 C2_2 -176.74(17) . . . . ?
Li1_2 O1_2 C1_2 C3_2 2.8(2) . . . 2_667 ?
Li1_2 O1_2 B1_2 C10_2 -3.98(18) . . . . ?
Li1_2 O1_2 B1_2 C11_2 111.30(16) . . . . ?
Li1_2 O1_2 B1_2 C17_2 -122.02(16) . . . . ?
Li1_2 O2_2 C23_2 C24_2 146.57(18) . . . . ?
Li1_2 O2_2 C26_2 C25_2 -171.32(17) . . . . ?
Li1_2 O3_2 C27_2 C28_2 -123.4(2) . . . . ?
Li1_2 O3_2 C30_2 C29_2 130.7(2) . . . . ?
Li1_2 C5_2 C6_2 C7_2 -91.7(2) . . . . ?
Li1_2 C5_2 C10_2 C9_2 111.68(16) . . . . ?
Li1_2 C5_2 C10_2 B1_2 -67.02(16) . . . . ?
Li1_2 C10_2 B1_2 O1_2 2.77(13) . . . . ?
Li1_2 C10_2 B1_2 C11_2 -113.97(15) . . . . ?
Li1_2 C10_2 B1_2 C17_2 119.47(15) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Vapour deposition'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
