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

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

data_wa2510
_database_code_depnum_ccdc_archive 'CCDC 1903403'
loop_
_audit_author_name
_audit_author_address
'Michael Bolte'
;Goethe University Frankfurt
Germany
;
_audit_update_record             
;
2019-03-15 deposited with the CCDC.	2019-04-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C39 H41 B2, C16 H32 Li O4, C6 H6'
_chemical_formula_sum            'C61 H79 B2 Li O4'
_chemical_formula_weight         904.80

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   15.5752(5)
_cell_length_b                   15.9896(8)
_cell_length_c                   43.3052(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10784.8(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    26763
_cell_measurement_theta_min      1.82
_cell_measurement_theta_max      25.45

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.114
_exptl_crystal_F_000             3920
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.066
_shelx_estimated_absorpt_T_min   0.979
_shelx_estimated_absorpt_T_max   0.993
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.769
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'X-Area (Stoe & Cie, 2001)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Genix 3D I\mS microfocus X-ray source'
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            79927
_diffrn_reflns_av_unetI/netI     0.0798
_diffrn_reflns_av_R_equivalents  0.1223
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_theta_min         1.881
_diffrn_reflns_theta_max         25.075
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9518
_reflns_number_gt                5498
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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. 
;

_computing_data_collection       'X-Area (Stoe & Cie, 2001)'
_computing_cell_refinement       'X-Area (Stoe & Cie, 2001)'
_computing_data_reduction        'X-Area (Stoe & Cie, 2001)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'XP in SHELXTL-Plus (Sheldrick, 2008)'
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0817P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9518
_refine_ls_number_parameters     632
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.1445
_refine_ls_R_factor_gt           0.0788
_refine_ls_wR_factor_ref         0.1864
_refine_ls_wR_factor_gt          0.1614
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
B1 B 0.4916(2) 0.3222(2) 0.56957(8) 0.0320(8) Uani 1 1 d . . . . .
B2 B 0.5060(2) 0.3177(2) 0.64195(7) 0.0305(8) Uani 1 1 d . . . . .
C1 C 0.55112(19) 0.2583(2) 0.58541(7) 0.0329(7) Uani 1 1 d . . . . .
C2 C 0.55927(18) 0.2548(2) 0.61827(7) 0.0311(7) Uani 1 1 d . . . . .
C3 C 0.6182(2) 0.1957(2) 0.62949(8) 0.0398(8) Uani 1 1 d . . . . .
H3 H 0.627350 0.192883 0.651157 0.048 Uiso 1 1 calc R U . . .
C4 C 0.6635(2) 0.1414(2) 0.61080(9) 0.0516(10) Uani 1 1 d . . . . .
H4 H 0.702373 0.102610 0.619780 0.062 Uiso 1 1 calc R U . . .
C5 C 0.6526(2) 0.1430(2) 0.57901(8) 0.0534(10) Uani 1 1 d . . . . .
H5 H 0.682309 0.104741 0.566057 0.064 Uiso 1 1 calc R U . . .
C6 C 0.5974(2) 0.2017(2) 0.56675(8) 0.0444(8) Uani 1 1 d . . . . .
H6 H 0.590231 0.204084 0.544978 0.053 Uiso 1 1 calc R U . . .
C11 C 0.44184(18) 0.38654(19) 0.58932(6) 0.0280(7) Uani 1 1 d . . . . .
C12 C 0.44986(17) 0.38766(19) 0.62214(7) 0.0293(7) Uani 1 1 d . . . . .
C13 C 0.4036(2) 0.4511(2) 0.63729(7) 0.0403(8) Uani 1 1 d . . . . .
H13 H 0.405434 0.453099 0.659204 0.048 Uiso 1 1 calc R U . . .
C14 C 0.3555(2) 0.5108(2) 0.62192(8) 0.0449(9) Uani 1 1 d . . . . .
H14 H 0.327232 0.553315 0.633379 0.054 Uiso 1 1 calc R U . . .
C15 C 0.3481(2) 0.5094(2) 0.59026(8) 0.0412(8) Uani 1 1 d . . . . .
H15 H 0.314378 0.549654 0.579641 0.049 Uiso 1 1 calc R U . . .
C16 C 0.39123(19) 0.4475(2) 0.57453(7) 0.0370(8) Uani 1 1 d . . . . .
H16 H 0.386639 0.445846 0.552667 0.044 Uiso 1 1 calc R U . . .
C21 C 0.4813(2) 0.3267(2) 0.53276(7) 0.0351(7) Uani 1 1 d . . . . .
C22 C 0.5395(2) 0.3726(2) 0.51466(7) 0.0415(8) Uani 1 1 d . . . . .
C23 C 0.5240(2) 0.3836(2) 0.48325(8) 0.0505(9) Uani 1 1 d . . . . .
H23 H 0.564071 0.414577 0.471315 0.061 Uiso 1 1 calc R U . . .
C24 C 0.4518(2) 0.3505(2) 0.46876(7) 0.0484(9) Uani 1 1 d . . . . .
C25 C 0.3964(2) 0.3032(2) 0.48664(7) 0.0454(9) Uani 1 1 d . . . . .
H25 H 0.347688 0.278168 0.477170 0.054 Uiso 1 1 calc R U . . .
C26 C 0.4100(2) 0.2912(2) 0.51806(7) 0.0381(8) Uani 1 1 d . . . . .
C27 C 0.6179(2) 0.4118(3) 0.52903(9) 0.0634(12) Uani 1 1 d . . . . .
H27A H 0.660186 0.368212 0.533682 0.095 Uiso 1 1 calc R U . . .
H27B H 0.601602 0.440487 0.548157 0.095 Uiso 1 1 calc R U . . .
H27C H 0.642941 0.452270 0.514606 0.095 Uiso 1 1 calc R U . . .
C28 C 0.4326(3) 0.3681(3) 0.43519(8) 0.0683(12) Uani 1 1 d . . . . .
H28A H 0.435351 0.315783 0.423419 0.102 Uiso 1 1 calc R U . . .
H28B H 0.475013 0.407593 0.427031 0.102 Uiso 1 1 calc R U . . .
H28C H 0.375007 0.392213 0.433331 0.102 Uiso 1 1 calc R U . . .
C29 C 0.3461(3) 0.2407(3) 0.53635(9) 0.0609(11) Uani 1 1 d . . . . .
H29A H 0.376486 0.198007 0.548363 0.091 Uiso 1 1 calc R U . . .
H29B H 0.305663 0.213524 0.522210 0.091 Uiso 1 1 calc R U . . .
H29C H 0.314572 0.277693 0.550388 0.091 Uiso 1 1 calc R U . . .
C31 C 0.58608(18) 0.35858(19) 0.66351(6) 0.0296(7) Uani 1 1 d . . . . .
C32 C 0.63257(18) 0.4301(2) 0.65357(7) 0.0312(7) Uani 1 1 d . . . . .
C33 C 0.69936(18) 0.4633(2) 0.67126(7) 0.0357(7) Uani 1 1 d . . . . .
H33 H 0.727862 0.511978 0.663947 0.043 Uiso 1 1 calc R U . . .
C34 C 0.72581(19) 0.4288(2) 0.69885(7) 0.0359(8) Uani 1 1 d . . . . .
C35 C 0.68449(19) 0.3564(2) 0.70782(7) 0.0361(8) Uani 1 1 d . . . . .
H35 H 0.702486 0.329768 0.726334 0.043 Uiso 1 1 calc R U . . .
C36 C 0.61744(18) 0.3202(2) 0.69098(7) 0.0334(7) Uani 1 1 d . . . . .
C37 C 0.6152(2) 0.4736(2) 0.62310(7) 0.0386(8) Uani 1 1 d . . . . .
H37A H 0.559952 0.502816 0.624210 0.058 Uiso 1 1 calc R U . . .
H37B H 0.613301 0.432028 0.606480 0.058 Uiso 1 1 calc R U . . .
H37C H 0.660992 0.514022 0.618925 0.058 Uiso 1 1 calc R U . . .
C38 C 0.7979(2) 0.4666(3) 0.71757(8) 0.0490(9) Uani 1 1 d . . . . .
H38A H 0.850907 0.435061 0.713893 0.074 Uiso 1 1 calc R U . . .
H38B H 0.783315 0.464197 0.739563 0.074 Uiso 1 1 calc R U . . .
H38C H 0.806310 0.524973 0.711391 0.074 Uiso 1 1 calc R U . . .
C39 C 0.5834(2) 0.2394(2) 0.70473(8) 0.0438(8) Uani 1 1 d . . . . .
H39A H 0.631654 0.203080 0.710300 0.066 Uiso 1 1 calc R U . . .
H39B H 0.547060 0.210969 0.689528 0.066 Uiso 1 1 calc R U . . .
H39C H 0.549534 0.252004 0.723222 0.066 Uiso 1 1 calc R U . . .
C41 C 0.42641(18) 0.27137(19) 0.66276(6) 0.0297(7) Uani 1 1 d . . . . .
C42 C 0.38017(18) 0.2010(2) 0.65190(7) 0.0338(7) Uani 1 1 d . . . . .
C43 C 0.31154(19) 0.1668(2) 0.66854(8) 0.0392(8) Uani 1 1 d . . . . .
H43 H 0.283722 0.118599 0.660520 0.047 Uiso 1 1 calc R U . . .
C44 C 0.28253(19) 0.1998(2) 0.69596(8) 0.0410(8) Uani 1 1 d . . . . .
C45 C 0.3250(2) 0.2694(2) 0.70654(7) 0.0407(8) Uani 1 1 d . . . . .
H45 H 0.305942 0.294367 0.725228 0.049 Uiso 1 1 calc R U . . .
C46 C 0.39499(19) 0.3054(2) 0.69111(7) 0.0340(7) Uani 1 1 d . . . . .
C47 C 0.3991(2) 0.1583(2) 0.62119(7) 0.0430(8) Uani 1 1 d . . . . .
H47A H 0.355756 0.115105 0.617293 0.064 Uiso 1 1 calc R U . . .
H47B H 0.456096 0.132526 0.621973 0.064 Uiso 1 1 calc R U . . .
H47C H 0.397453 0.199828 0.604558 0.064 Uiso 1 1 calc R U . . .
C48 C 0.2069(2) 0.1621(3) 0.71327(9) 0.0598(11) Uani 1 1 d . . . . .
H48A H 0.221644 0.156267 0.735166 0.090 Uiso 1 1 calc R U . . .
H48B H 0.193541 0.106936 0.704642 0.090 Uiso 1 1 calc R U . . .
H48C H 0.156838 0.198738 0.711157 0.090 Uiso 1 1 calc R U . . .
C49 C 0.4303(2) 0.3814(2) 0.70777(7) 0.0446(9) Uani 1 1 d . . . . .
H49A H 0.384420 0.422592 0.710619 0.067 Uiso 1 1 calc R U . . .
H49B H 0.476647 0.406221 0.695491 0.067 Uiso 1 1 calc R U . . .
H49C H 0.452804 0.364535 0.727975 0.067 Uiso 1 1 calc R U . . .
Li1 Li 0.5068(4) 0.6748(4) 0.15712(13) 0.0469(14) Uani 1 1 d . . . . .
O51 O 0.59876(17) 0.64852(19) 0.12967(7) 0.0656(8) Uani 1 1 d . . . . .
C52 C 0.5940(4) 0.5846(4) 0.10692(13) 0.1006(18) Uani 1 1 d . . . . .
H52A H 0.542061 0.592167 0.094056 0.121 Uiso 0.63(3) 1 calc R U P A 1
H52B H 0.591026 0.529023 0.116916 0.121 Uiso 0.63(3) 1 calc R U P A 1
H52C H 0.533764 0.572553 0.101189 0.121 Uiso 0.37(3) 1 calc R U P A 2
H52D H 0.621728 0.532472 0.114174 0.121 Uiso 0.37(3) 1 calc R U P A 2
C53 C 0.6729(8) 0.5906(11) 0.0873(4) 0.075(4) Uani 0.63(3) 1 d . . P A 1
H53A H 0.658085 0.585735 0.065164 0.090 Uiso 0.63(3) 1 calc R U P A 1
H53B H 0.714149 0.545800 0.092690 0.090 Uiso 0.63(3) 1 calc R U P A 1
C53' C 0.6432(19) 0.6229(18) 0.0800(4) 0.083(6) Uani 0.37(3) 1 d . . P A 2
H53C H 0.669109 0.578687 0.066955 0.099 Uiso 0.37(3) 1 calc R U P A 2
H53D H 0.604600 0.657343 0.066976 0.099 Uiso 0.37(3) 1 calc R U P A 2
C54 C 0.7105(3) 0.6753(4) 0.09416(12) 0.0824(14) Uani 1 1 d . . . . .
H54A H 0.774008 0.672880 0.094457 0.099 Uiso 0.63(3) 1 calc R U P A 1
H54B H 0.692078 0.716815 0.078559 0.099 Uiso 0.63(3) 1 calc R U P A 1
H54C H 0.720651 0.726356 0.081771 0.099 Uiso 0.37(3) 1 calc R U P A 2
H54D H 0.765072 0.643906 0.095962 0.099 Uiso 0.37(3) 1 calc R U P A 2
C55 C 0.6761(2) 0.6969(3) 0.12526(10) 0.0627(11) Uani 1 1 d . . . . .
H55A H 0.718735 0.683209 0.141439 0.075 Uiso 1 1 calc R U . . .
H55B H 0.663106 0.757473 0.126422 0.075 Uiso 1 1 calc R U . . .
O61 O 0.40567(16) 0.69732(18) 0.13451(6) 0.0632(8) Uani 1 1 d . . . . .
C62 C 0.4085(3) 0.7534(3) 0.10904(13) 0.0954(18) Uani 1 1 d . . . . .
H62A H 0.451687 0.734375 0.093832 0.115 Uiso 1 1 calc R U . . .
H62B H 0.424657 0.810071 0.116181 0.115 Uiso 1 1 calc R U . . .
C63 C 0.3237(3) 0.7554(3) 0.09488(10) 0.0656(12) Uani 1 1 d . . . . .
H63A H 0.327904 0.763484 0.072262 0.079 Uiso 1 1 calc R U . . .
H63B H 0.288069 0.800610 0.103783 0.079 Uiso 1 1 calc R U . . .
C64 C 0.2871(3) 0.6701(3) 0.10258(10) 0.0655(12) Uani 1 1 d . . . . .
H64A H 0.223670 0.672078 0.103997 0.079 Uiso 1 1 calc R U . . .
H64B H 0.303820 0.628077 0.086908 0.079 Uiso 1 1 calc R U . . .
C65 C 0.3260(3) 0.6510(3) 0.13289(10) 0.0665(12) Uani 1 1 d . . . . .
H65A H 0.286989 0.668159 0.149794 0.080 Uiso 1 1 calc R U . . .
H65B H 0.337109 0.590232 0.134772 0.080 Uiso 1 1 calc R U . . .
O71 O 0.54067(16) 0.76920(15) 0.18144(6) 0.0576(7) Uani 1 1 d . . . . .
C72 C 0.6024(3) 0.7618(3) 0.20632(11) 0.0780(14) Uani 1 1 d . . . . .
H72A H 0.656091 0.735846 0.198692 0.094 Uiso 1 1 calc R U . . .
H72B H 0.578921 0.726530 0.223094 0.094 Uiso 1 1 calc R U . . .
C73 C 0.6196(3) 0.8469(3) 0.21776(11) 0.0669(12) Uani 1 1 d . . . . .
H73A H 0.673649 0.869184 0.208995 0.080 Uiso 1 1 calc R U . . .
H73B H 0.623615 0.847598 0.240577 0.080 Uiso 1 1 calc R U . . .
C74 C 0.5433(3) 0.8972(3) 0.20682(10) 0.0619(11) Uani 1 1 d . . . . .
H74A H 0.495064 0.893729 0.221645 0.074 Uiso 1 1 calc R U . . .
H74B H 0.558756 0.956619 0.203611 0.074 Uiso 1 1 calc R U . . .
C75 C 0.5216(2) 0.8554(2) 0.17704(9) 0.0520(9) Uani 1 1 d . . . . .
H75A H 0.460065 0.863124 0.172068 0.062 Uiso 1 1 calc R U . . .
H75B H 0.556430 0.878819 0.159978 0.062 Uiso 1 1 calc R U . . .
O81 O 0.47744(16) 0.58714(15) 0.18567(5) 0.0510(6) Uani 1 1 d . . . . .
C82 C 0.4162(3) 0.6019(3) 0.21023(9) 0.0578(10) Uani 1 1 d . . . . .
H82A H 0.366417 0.634152 0.202408 0.069 Uiso 1 1 calc R U . . .
H82B H 0.443235 0.633868 0.227229 0.069 Uiso 1 1 calc R U . . .
C83 C 0.3878(3) 0.5172(3) 0.22143(10) 0.0607(11) Uani 1 1 d . . . . .
H83A H 0.332917 0.500413 0.211740 0.073 Uiso 1 1 calc R U . . .
H83B H 0.381067 0.516583 0.244163 0.073 Uiso 1 1 calc R U . . .
C84 C 0.4607(2) 0.4602(2) 0.21132(9) 0.0528(9) Uani 1 1 d . . . . .
H84A H 0.508763 0.461344 0.226259 0.063 Uiso 1 1 calc R U . . .
H84B H 0.440770 0.401818 0.208673 0.063 Uiso 1 1 calc R U . . .
C85 C 0.4860(2) 0.4986(2) 0.18094(8) 0.0502(9) Uani 1 1 d . . . . .
H85A H 0.545880 0.483849 0.175561 0.060 Uiso 1 1 calc R U . . .
H85B H 0.447536 0.479316 0.164179 0.060 Uiso 1 1 calc R U . . .
C91 C 0.4661(5) 0.5607(5) 0.0348(2) 0.177(4) Uani 1 1 d D U . . .
H91 H 0.523854 0.558600 0.041874 0.212 Uiso 1 1 calc R U . . .
C92 C 0.4134(4) 0.4910(5) 0.03830(19) 0.145(3) Uani 1 1 d D U . . .
H92 H 0.433852 0.441193 0.047708 0.174 Uiso 1 1 calc R U . . .
C93 C 0.3296(4) 0.4973(4) 0.02747(17) 0.124(2) Uani 1 1 d D U . . .
H93 H 0.294082 0.449022 0.028353 0.149 Uiso 1 1 calc R U . . .
C94 C 0.2954(4) 0.5703(4) 0.01545(15) 0.121(2) Uani 1 1 d D U . . .
H94 H 0.237013 0.573354 0.009157 0.145 Uiso 1 1 calc R U . . .
C95 C 0.3495(5) 0.6385(4) 0.01298(13) 0.120(2) Uani 1 1 d D U . . .
H95 H 0.327311 0.690009 0.005515 0.145 Uiso 1 1 calc R U . . .
C96 C 0.4352(4) 0.6335(5) 0.02114(14) 0.124(3) Uani 1 1 d D U . . .
H96 H 0.472666 0.679298 0.017428 0.149 Uiso 1 1 calc R U . . .


_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
B1 C1 1.541(5) . ?
B1 C11 1.546(5) . ?
B1 C21 1.604(4) . ?
B2 C12 1.659(5) . ?
B2 C2 1.659(5) . ?
B2 C31 1.689(4) . ?
B2 C41 1.703(4) . ?
C1 C6 1.411(4) . ?
C1 C2 1.430(4) . ?
C2 C3 1.404(4) . ?
C3 C4 1.381(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.387(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.379(5) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C11 C16 1.408(4) . ?
C11 C12 1.426(4) . ?
C12 C13 1.407(4) . ?
C13 C14 1.383(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.376(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.376(5) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C21 C26 1.400(5) . ?
C21 C22 1.406(5) . ?
C22 C23 1.392(5) . ?
C22 C27 1.507(5) . ?
C23 C24 1.392(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.385(5) . ?
C24 C28 1.510(5) . ?
C25 C26 1.390(4) . ?
C25 H25 0.9500 . ?
C26 C29 1.507(5) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C31 C32 1.420(4) . ?
C31 C36 1.425(4) . ?
C32 C33 1.397(4) . ?
C32 C37 1.516(4) . ?
C33 C34 1.379(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.381(5) . ?
C34 C38 1.511(4) . ?
C35 C36 1.398(4) . ?
C35 H35 0.9500 . ?
C36 C39 1.519(5) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C41 C42 1.417(4) . ?
C41 C46 1.429(4) . ?
C42 C43 1.400(4) . ?
C42 C47 1.523(4) . ?
C43 C44 1.375(5) . ?
C43 H43 0.9500 . ?
C44 C45 1.373(5) . ?
C44 C48 1.520(5) . ?
C45 C46 1.403(4) . ?
C45 H45 0.9500 . ?
C46 C49 1.518(5) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
Li1 O61 1.889(6) . ?
Li1 O51 1.908(7) . ?
Li1 O71 1.914(6) . ?
Li1 O81 1.925(6) . ?
O51 C52 1.421(6) . ?
O51 C55 1.445(5) . ?
C52 C53 1.496(11) . ?
C52 C53' 1.52(2) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 H52C 0.9900 . ?
C52 H52D 0.9900 . ?
C53 C54 1.504(14) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53' C54 1.48(2) . ?
C53' H53C 0.9900 . ?
C53' H53D 0.9900 . ?
C54 C55 1.490(6) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 H54C 0.9900 . ?
C54 H54D 0.9900 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
O61 C62 1.422(5) . ?
O61 C65 1.447(4) . ?
C62 C63 1.456(6) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.516(6) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C65 1.478(5) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
O71 C75 1.423(4) . ?
O71 C72 1.449(4) . ?
C72 C73 1.473(6) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C74 1.510(5) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 C75 1.491(5) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
O81 C85 1.437(4) . ?
O81 C82 1.449(4) . ?
C82 C83 1.506(6) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 C84 1.519(5) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 C85 1.505(5) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C91 C96 1.391(3) . ?
C91 C92 1.393(3) . ?
C91 H91 0.9500 . ?
C92 C93 1.390(3) . ?
C92 H92 0.9500 . ?
C93 C94 1.385(3) . ?
C93 H93 0.9500 . ?
C94 C95 1.383(3) . ?
C94 H94 0.9500 . ?
C95 C96 1.383(3) . ?
C95 H95 0.9500 . ?
C96 H96 0.9500 . ?

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 B1 C11 119.8(3) . . ?
C1 B1 C21 122.1(3) . . ?
C11 B1 C21 118.0(3) . . ?
C12 B2 C2 110.7(2) . . ?
C12 B2 C31 114.5(3) . . ?
C2 B2 C31 102.0(2) . . ?
C12 B2 C41 100.6(2) . . ?
C2 B2 C41 115.3(3) . . ?
C31 B2 C41 114.4(2) . . ?
C6 C1 C2 120.0(3) . . ?
C6 C1 B1 118.6(3) . . ?
C2 C1 B1 121.5(3) . . ?
C3 C2 C1 115.4(3) . . ?
C3 C2 B2 121.4(3) . . ?
C1 C2 B2 123.2(3) . . ?
C4 C3 C2 123.6(3) . . ?
C4 C3 H3 118.2 . . ?
C2 C3 H3 118.2 . . ?
C3 C4 C5 120.5(3) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C6 C5 C4 118.1(3) . . ?
C6 C5 H5 121.0 . . ?
C4 C5 H5 121.0 . . ?
C5 C6 C1 122.3(3) . . ?
C5 C6 H6 118.8 . . ?
C1 C6 H6 118.8 . . ?
C16 C11 C12 119.6(3) . . ?
C16 C11 B1 119.3(3) . . ?
C12 C11 B1 121.0(3) . . ?
C13 C12 C11 115.4(3) . . ?
C13 C12 B2 121.0(3) . . ?
C11 C12 B2 123.6(3) . . ?
C14 C13 C12 123.4(3) . . ?
C14 C13 H13 118.3 . . ?
C12 C13 H13 118.3 . . ?
C15 C14 C13 120.9(3) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C14 C15 C16 117.7(3) . . ?
C14 C15 H15 121.2 . . ?
C16 C15 H15 121.2 . . ?
C15 C16 C11 123.1(3) . . ?
C15 C16 H16 118.5 . . ?
C11 C16 H16 118.5 . . ?
C26 C21 C22 118.0(3) . . ?
C26 C21 B1 120.9(3) . . ?
C22 C21 B1 120.9(3) . . ?
C23 C22 C21 119.9(3) . . ?
C23 C22 C27 119.5(3) . . ?
C21 C22 C27 120.6(3) . . ?
C24 C23 C22 122.2(3) . . ?
C24 C23 H23 118.9 . . ?
C22 C23 H23 118.9 . . ?
C25 C24 C23 117.3(3) . . ?
C25 C24 C28 121.1(3) . . ?
C23 C24 C28 121.6(3) . . ?
C24 C25 C26 121.8(3) . . ?
C24 C25 H25 119.1 . . ?
C26 C25 H25 119.1 . . ?
C25 C26 C21 120.7(3) . . ?
C25 C26 C29 119.2(3) . . ?
C21 C26 C29 120.1(3) . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 H28A 109.5 . . ?
C24 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C24 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C32 C31 C36 115.1(3) . . ?
C32 C31 B2 121.3(3) . . ?
C36 C31 B2 123.2(3) . . ?
C33 C32 C31 121.3(3) . . ?
C33 C32 C37 115.8(3) . . ?
C31 C32 C37 122.8(3) . . ?
C34 C33 C32 123.0(3) . . ?
C34 C33 H33 118.5 . . ?
C32 C33 H33 118.5 . . ?
C33 C34 C35 116.1(3) . . ?
C33 C34 C38 121.8(3) . . ?
C35 C34 C38 122.1(3) . . ?
C34 C35 C36 123.2(3) . . ?
C34 C35 H35 118.4 . . ?
C36 C35 H35 118.4 . . ?
C35 C36 C31 120.9(3) . . ?
C35 C36 C39 114.1(3) . . ?
C31 C36 C39 125.0(3) . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C38 H38A 109.5 . . ?
C34 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C34 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C42 C41 C46 114.4(3) . . ?
C42 C41 B2 122.7(3) . . ?
C46 C41 B2 122.6(3) . . ?
C43 C42 C41 121.8(3) . . ?
C43 C42 C47 114.9(3) . . ?
C41 C42 C47 123.2(3) . . ?
C44 C43 C42 123.1(3) . . ?
C44 C43 H43 118.5 . . ?
C42 C43 H43 118.5 . . ?
C45 C44 C43 116.1(3) . . ?
C45 C44 C48 122.0(3) . . ?
C43 C44 C48 121.9(3) . . ?
C44 C45 C46 123.2(3) . . ?
C44 C45 H45 118.4 . . ?
C46 C45 H45 118.4 . . ?
C45 C46 C41 121.3(3) . . ?
C45 C46 C49 112.6(3) . . ?
C41 C46 C49 126.1(3) . . ?
C42 C47 H47A 109.5 . . ?
C42 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C42 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C44 C48 H48A 109.5 . . ?
C44 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C44 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C46 C49 H49A 109.5 . . ?
C46 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C46 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
O61 Li1 O51 110.2(3) . . ?
O61 Li1 O71 111.4(3) . . ?
O51 Li1 O71 108.1(3) . . ?
O61 Li1 O81 105.9(3) . . ?
O51 Li1 O81 114.7(3) . . ?
O71 Li1 O81 106.6(3) . . ?
C52 O51 C55 109.7(3) . . ?
C52 O51 Li1 123.5(3) . . ?
C55 O51 Li1 126.1(3) . . ?
O51 C52 C53 107.7(6) . . ?
O51 C52 C53' 102.5(9) . . ?
O51 C52 H52A 110.2 . . ?
C53 C52 H52A 110.2 . . ?
O51 C52 H52B 110.2 . . ?
C53 C52 H52B 110.2 . . ?
H52A C52 H52B 108.5 . . ?
O51 C52 H52C 111.3 . . ?
C53' C52 H52C 111.3 . . ?
O51 C52 H52D 111.3 . . ?
C53' C52 H52D 111.3 . . ?
H52C C52 H52D 109.2 . . ?
C52 C53 C54 105.4(8) . . ?
C52 C53 H53A 110.7 . . ?
C54 C53 H53A 110.7 . . ?
C52 C53 H53B 110.7 . . ?
C54 C53 H53B 110.7 . . ?
H53A C53 H53B 108.8 . . ?
C54 C53' C52 105.4(12) . . ?
C54 C53' H53C 110.7 . . ?
C52 C53' H53C 110.7 . . ?
C54 C53' H53D 110.7 . . ?
C52 C53' H53D 110.7 . . ?
H53C C53' H53D 108.8 . . ?
C53' C54 C55 104.7(8) . . ?
C55 C54 C53 104.3(6) . . ?
C55 C54 H54A 110.9 . . ?
C53 C54 H54A 110.9 . . ?
C55 C54 H54B 110.9 . . ?
C53 C54 H54B 110.9 . . ?
H54A C54 H54B 108.9 . . ?
C53' C54 H54C 110.8 . . ?
C55 C54 H54C 110.8 . . ?
C53' C54 H54D 110.8 . . ?
C55 C54 H54D 110.8 . . ?
H54C C54 H54D 108.9 . . ?
O51 C55 C54 107.1(4) . . ?
O51 C55 H55A 110.3 . . ?
C54 C55 H55A 110.3 . . ?
O51 C55 H55B 110.3 . . ?
C54 C55 H55B 110.3 . . ?
H55A C55 H55B 108.5 . . ?
C62 O61 C65 108.1(3) . . ?
C62 O61 Li1 119.8(3) . . ?
C65 O61 Li1 130.0(3) . . ?
O61 C62 C63 108.2(4) . . ?
O61 C62 H62A 110.1 . . ?
C63 C62 H62A 110.1 . . ?
O61 C62 H62B 110.1 . . ?
C63 C62 H62B 110.1 . . ?
H62A C62 H62B 108.4 . . ?
C62 C63 C64 103.2(4) . . ?
C62 C63 H63A 111.1 . . ?
C64 C63 H63A 111.1 . . ?
C62 C63 H63B 111.1 . . ?
C64 C63 H63B 111.1 . . ?
H63A C63 H63B 109.1 . . ?
C65 C64 C63 103.1(3) . . ?
C65 C64 H64A 111.1 . . ?
C63 C64 H64A 111.1 . . ?
C65 C64 H64B 111.1 . . ?
C63 C64 H64B 111.1 . . ?
H64A C64 H64B 109.1 . . ?
O61 C65 C64 106.8(3) . . ?
O61 C65 H65A 110.4 . . ?
C64 C65 H65A 110.4 . . ?
O61 C65 H65B 110.4 . . ?
C64 C65 H65B 110.4 . . ?
H65A C65 H65B 108.6 . . ?
C75 O71 C72 108.5(3) . . ?
C75 O71 Li1 129.2(3) . . ?
C72 O71 Li1 121.8(3) . . ?
O71 C72 C73 107.2(3) . . ?
O71 C72 H72A 110.3 . . ?
C73 C72 H72A 110.3 . . ?
O71 C72 H72B 110.3 . . ?
C73 C72 H72B 110.3 . . ?
H72A C72 H72B 108.5 . . ?
C72 C73 C74 104.1(3) . . ?
C72 C73 H73A 110.9 . . ?
C74 C73 H73A 110.9 . . ?
C72 C73 H73B 110.9 . . ?
C74 C73 H73B 110.9 . . ?
H73A C73 H73B 109.0 . . ?
C75 C74 C73 102.2(3) . . ?
C75 C74 H74A 111.3 . . ?
C73 C74 H74A 111.3 . . ?
C75 C74 H74B 111.3 . . ?
C73 C74 H74B 111.3 . . ?
H74A C74 H74B 109.2 . . ?
O71 C75 C74 105.7(3) . . ?
O71 C75 H75A 110.6 . . ?
C74 C75 H75A 110.6 . . ?
O71 C75 H75B 110.6 . . ?
C74 C75 H75B 110.6 . . ?
H75A C75 H75B 108.7 . . ?
C85 O81 C82 109.1(3) . . ?
C85 O81 Li1 127.2(3) . . ?
C82 O81 Li1 120.6(3) . . ?
O81 C82 C83 106.4(3) . . ?
O81 C82 H82A 110.4 . . ?
C83 C82 H82A 110.4 . . ?
O81 C82 H82B 110.4 . . ?
C83 C82 H82B 110.4 . . ?
H82A C82 H82B 108.6 . . ?
C82 C83 C84 103.2(3) . . ?
C82 C83 H83A 111.1 . . ?
C84 C83 H83A 111.1 . . ?
C82 C83 H83B 111.1 . . ?
C84 C83 H83B 111.1 . . ?
H83A C83 H83B 109.1 . . ?
C85 C84 C83 101.7(3) . . ?
C85 C84 H84A 111.4 . . ?
C83 C84 H84A 111.4 . . ?
C85 C84 H84B 111.4 . . ?
C83 C84 H84B 111.4 . . ?
H84A C84 H84B 109.3 . . ?
O81 C85 C84 104.7(3) . . ?
O81 C85 H85A 110.8 . . ?
C84 C85 H85A 110.8 . . ?
O81 C85 H85B 110.8 . . ?
C84 C85 H85B 110.8 . . ?
H85A C85 H85B 108.9 . . ?
C96 C91 C92 120.7(7) . . ?
C96 C91 H91 119.6 . . ?
C92 C91 H91 119.6 . . ?
C93 C92 C91 117.4(6) . . ?
C93 C92 H92 121.3 . . ?
C91 C92 H92 121.3 . . ?
C94 C93 C92 123.3(6) . . ?
C94 C93 H93 118.4 . . ?
C92 C93 H93 118.4 . . ?
C95 C94 C93 117.3(6) . . ?
C95 C94 H94 121.3 . . ?
C93 C94 H94 121.3 . . ?
C94 C95 C96 121.5(6) . . ?
C94 C95 H95 119.2 . . ?
C96 C95 H95 119.2 . . ?
C95 C96 C91 119.4(6) . . ?
C95 C96 H96 120.3 . . ?
C91 C96 H96 120.3 . . ?

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
C11 B1 C1 C6 -178.4(3) . . . . ?
C21 B1 C1 C6 -0.5(5) . . . . ?
C11 B1 C1 C2 2.4(5) . . . . ?
C21 B1 C1 C2 -179.7(3) . . . . ?
C6 C1 C2 C3 3.1(4) . . . . ?
B1 C1 C2 C3 -177.7(3) . . . . ?
C6 C1 C2 B2 -178.9(3) . . . . ?
B1 C1 C2 B2 0.3(5) . . . . ?
C12 B2 C2 C3 173.6(3) . . . . ?
C31 B2 C2 C3 51.4(4) . . . . ?
C41 B2 C2 C3 -73.2(4) . . . . ?
C12 B2 C2 C1 -4.3(4) . . . . ?
C31 B2 C2 C1 -126.5(3) . . . . ?
C41 B2 C2 C1 108.9(3) . . . . ?
C1 C2 C3 C4 -2.6(5) . . . . ?
B2 C2 C3 C4 179.4(3) . . . . ?
C2 C3 C4 C5 0.1(6) . . . . ?
C3 C4 C5 C6 1.8(6) . . . . ?
C4 C5 C6 C1 -1.2(6) . . . . ?
C2 C1 C6 C5 -1.4(5) . . . . ?
B1 C1 C6 C5 179.4(3) . . . . ?
C1 B1 C11 C16 176.6(3) . . . . ?
C21 B1 C11 C16 -1.4(4) . . . . ?
C1 B1 C11 C12 -0.2(4) . . . . ?
C21 B1 C11 C12 -178.3(3) . . . . ?
C16 C11 C12 C13 1.0(4) . . . . ?
B1 C11 C12 C13 177.9(3) . . . . ?
C16 C11 C12 B2 178.6(3) . . . . ?
B1 C11 C12 B2 -4.6(4) . . . . ?
C2 B2 C12 C13 -176.0(3) . . . . ?
C31 B2 C12 C13 -61.5(4) . . . . ?
C41 B2 C12 C13 61.6(3) . . . . ?
C2 B2 C12 C11 6.5(4) . . . . ?
C31 B2 C12 C11 121.0(3) . . . . ?
C41 B2 C12 C11 -115.8(3) . . . . ?
C11 C12 C13 C14 -2.1(5) . . . . ?
B2 C12 C13 C14 -179.8(3) . . . . ?
C12 C13 C14 C15 2.2(5) . . . . ?
C13 C14 C15 C16 -1.0(5) . . . . ?
C14 C15 C16 C11 0.0(5) . . . . ?
C12 C11 C16 C15 -0.1(5) . . . . ?
B1 C11 C16 C15 -176.9(3) . . . . ?
C1 B1 C21 C26 100.9(4) . . . . ?
C11 B1 C21 C26 -81.1(4) . . . . ?
C1 B1 C21 C22 -84.7(4) . . . . ?
C11 B1 C21 C22 93.3(4) . . . . ?
C26 C21 C22 C23 1.8(5) . . . . ?
B1 C21 C22 C23 -172.8(3) . . . . ?
C26 C21 C22 C27 -179.5(3) . . . . ?
B1 C21 C22 C27 6.0(5) . . . . ?
C21 C22 C23 C24 0.2(6) . . . . ?
C27 C22 C23 C24 -178.6(4) . . . . ?
C22 C23 C24 C25 -2.2(6) . . . . ?
C22 C23 C24 C28 175.5(4) . . . . ?
C23 C24 C25 C26 2.3(5) . . . . ?
C28 C24 C25 C26 -175.5(4) . . . . ?
C24 C25 C26 C21 -0.3(5) . . . . ?
C24 C25 C26 C29 178.6(4) . . . . ?
C22 C21 C26 C25 -1.7(5) . . . . ?
B1 C21 C26 C25 172.8(3) . . . . ?
C22 C21 C26 C29 179.4(3) . . . . ?
B1 C21 C26 C29 -6.0(5) . . . . ?
C12 B2 C31 C32 -33.8(4) . . . . ?
C2 B2 C31 C32 85.7(3) . . . . ?
C41 B2 C31 C32 -149.1(3) . . . . ?
C12 B2 C31 C36 152.6(3) . . . . ?
C2 B2 C31 C36 -87.9(3) . . . . ?
C41 B2 C31 C36 37.2(4) . . . . ?
C36 C31 C32 C33 -5.2(4) . . . . ?
B2 C31 C32 C33 -179.3(3) . . . . ?
C36 C31 C32 C37 173.1(3) . . . . ?
B2 C31 C32 C37 -1.0(4) . . . . ?
C31 C32 C33 C34 1.4(5) . . . . ?
C37 C32 C33 C34 -177.0(3) . . . . ?
C32 C33 C34 C35 2.4(5) . . . . ?
C32 C33 C34 C38 -179.6(3) . . . . ?
C33 C34 C35 C36 -2.2(5) . . . . ?
C38 C34 C35 C36 179.8(3) . . . . ?
C34 C35 C36 C31 -1.8(5) . . . . ?
C34 C35 C36 C39 178.3(3) . . . . ?
C32 C31 C36 C35 5.4(4) . . . . ?
B2 C31 C36 C35 179.4(3) . . . . ?
C32 C31 C36 C39 -174.8(3) . . . . ?
B2 C31 C36 C39 -0.7(5) . . . . ?
C12 B2 C41 C42 89.8(3) . . . . ?
C2 B2 C41 C42 -29.2(4) . . . . ?
C31 B2 C41 C42 -147.0(3) . . . . ?
C12 B2 C41 C46 -83.7(3) . . . . ?
C2 B2 C41 C46 157.3(3) . . . . ?
C31 B2 C41 C46 39.5(4) . . . . ?
C46 C41 C42 C43 -2.2(4) . . . . ?
B2 C41 C42 C43 -176.1(3) . . . . ?
C46 C41 C42 C47 176.1(3) . . . . ?
B2 C41 C42 C47 2.1(4) . . . . ?
C41 C42 C43 C44 1.8(5) . . . . ?
C47 C42 C43 C44 -176.6(3) . . . . ?
C42 C43 C44 C45 0.0(5) . . . . ?
C42 C43 C44 C48 179.0(3) . . . . ?
C43 C44 C45 C46 -1.1(5) . . . . ?
C48 C44 C45 C46 179.8(3) . . . . ?
C44 C45 C46 C41 0.5(5) . . . . ?
C44 C45 C46 C49 -179.7(3) . . . . ?
C42 C41 C46 C45 1.1(4) . . . . ?
B2 C41 C46 C45 175.0(3) . . . . ?
C42 C41 C46 C49 -178.6(3) . . . . ?
B2 C41 C46 C49 -4.7(5) . . . . ?
C55 O51 C52 C53 1.4(11) . . . . ?
Li1 O51 C52 C53 172.4(9) . . . . ?
C55 O51 C52 C53' -28.5(14) . . . . ?
Li1 O51 C52 C53' 142.5(14) . . . . ?
O51 C52 C53 C54 -15.6(15) . . . . ?
O51 C52 C53' C54 33(2) . . . . ?
C52 C53' C54 C55 -25(2) . . . . ?
C52 C53 C54 C55 23.2(14) . . . . ?
C52 O51 C55 C54 13.7(5) . . . . ?
Li1 O51 C55 C54 -157.0(4) . . . . ?
C53' C54 C55 O51 7.9(14) . . . . ?
C53 C54 C55 O51 -22.8(9) . . . . ?
O51 Li1 O61 C62 -48.7(5) . . . . ?
O71 Li1 O61 C62 71.2(5) . . . . ?
O81 Li1 O61 C62 -173.2(4) . . . . ?
O51 Li1 O61 C65 112.8(4) . . . . ?
O71 Li1 O61 C65 -127.3(4) . . . . ?
O81 Li1 O61 C65 -11.7(5) . . . . ?
C65 O61 C62 C63 11.6(6) . . . . ?
Li1 O61 C62 C63 176.7(4) . . . . ?
O61 C62 C63 C64 -27.3(6) . . . . ?
C62 C63 C64 C65 32.1(5) . . . . ?
C62 O61 C65 C64 9.7(5) . . . . ?
Li1 O61 C65 C64 -153.4(4) . . . . ?
C63 C64 C65 O61 -25.9(5) . . . . ?
C75 O71 C72 C73 1.3(5) . . . . ?
Li1 O71 C72 C73 174.4(4) . . . . ?
O71 C72 C73 C74 20.0(5) . . . . ?
C72 C73 C74 C75 -32.7(5) . . . . ?
C72 O71 C75 C74 -22.6(4) . . . . ?
Li1 O71 C75 C74 165.0(3) . . . . ?
C73 C74 C75 O71 34.1(4) . . . . ?
C85 O81 C82 C83 1.4(4) . . . . ?
Li1 O81 C82 C83 162.8(3) . . . . ?
O81 C82 C83 C84 22.0(4) . . . . ?
C82 C83 C84 C85 -35.9(4) . . . . ?
C82 O81 C85 C84 -24.7(4) . . . . ?
Li1 O81 C85 C84 175.5(3) . . . . ?
C83 C84 C85 O81 37.4(4) . . . . ?
C96 C91 C92 C93 0.3(14) . . . . ?
C91 C92 C93 C94 -4.3(13) . . . . ?
C92 C93 C94 C95 3.1(11) . . . . ?
C93 C94 C95 C96 2.2(10) . . . . ?
C94 C95 C96 C91 -6.1(10) . . . . ?
C92 C91 C96 C95 4.7(13) . . . . ?

_refine_diff_density_max         0.370
_refine_diff_density_min         -0.344
_refine_diff_density_rms         0.044

####################################################################### 
# 
# 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_wa872
_database_code_depnum_ccdc_archive 'CCDC 1903406'
loop_
_audit_author_name
_audit_author_address
'Michael Bolte'
;Goethe University Frankfurt
Germany
;
_audit_update_record             
;
2019-03-15 deposited with the CCDC.	2019-04-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H14 B2 O2, 2(C3 H6 O)'
_chemical_formula_sum            'C30 H26 B2 O4'
_chemical_formula_weight         472.13

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   5.7975(6)
_cell_length_b                   21.0310(17)
_cell_length_c                   10.4761(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.583(7)
_cell_angle_gamma                90.00
_cell_volume                     1274.8(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    10315
_cell_measurement_theta_min      3.5
_cell_measurement_theta_max      25.8

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.28
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             496
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  .
_exptl_absorpt_correction_T_max  .
_exptl_absorpt_process_details   .

_exptl_special_details           
;
 ;
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12926
_diffrn_reflns_av_R_equivalents  0.0507
_diffrn_reflns_av_sigmaI/netI    0.0303
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.50
_diffrn_reflns_theta_max         25.62
_reflns_number_total             2381
_reflns_number_gt                1892
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'X-Area (Stoe & Cie, 2001)'
_computing_cell_refinement       'X-Area (Stoe & Cie, 2001)'
_computing_data_reduction        'X-Area (Stoe & Cie, 2001)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008) '
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008) '
_computing_molecular_graphics    'XP in SHELXTL-Plus (Sheldrick, 1991)'
_computing_publication_material  SHELXL97

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0808P)²+0.3185P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.029(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2381
_refine_ls_number_parameters     170
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0483
_refine_ls_wR_factor_ref         0.1351
_refine_ls_wR_factor_gt          0.1272
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.3383(2) 0.48459(6) 0.31912(12) 0.0312(3) Uani 1 1 d . . .
H1 H 0.337(5) 0.5122(14) 0.256(3) 0.071(8) Uiso 1 1 d . . .
B1 B 0.1839(3) 0.49639(8) 0.40881(16) 0.0222(4) Uani 1 1 d . . .
C1 C 0.1734(3) 0.44480(7) 0.51756(14) 0.0206(4) Uani 1 1 d . . .
C2 C -0.0129(3) 0.44520(7) 0.59874(13) 0.0210(4) Uani 1 1 d . . .
C3 C -0.0384(3) 0.39508(7) 0.69035(14) 0.0236(4) Uani 1 1 d . . .
H3 H -0.1654 0.3938 0.7434 0.028 Uiso 1 1 calc R . .
C4 C 0.1300(3) 0.34928(7) 0.69701(14) 0.0232(4) Uani 1 1 d . . .
C5 C 0.3237(3) 0.35077(7) 0.61961(14) 0.0230(4) Uani 1 1 d . . .
C6 C 0.3488(3) 0.39669(7) 0.52872(14) 0.0222(4) Uani 1 1 d . . .
H6 H 0.4759 0.3967 0.4758 0.027 Uiso 1 1 calc R . .
C11 C 0.4178(3) 0.29086(8) 0.68513(14) 0.0246(4) Uani 1 1 d . . .
C12 C 0.2226(3) 0.28881(7) 0.76097(14) 0.0247(4) Uani 1 1 d . . .
C13 C 0.1939(3) 0.24227(8) 0.85107(15) 0.0284(4) Uani 1 1 d . . .
H13 H 0.0626 0.2407 0.9009 0.034 Uiso 1 1 calc R . .
C14 C 0.3745(3) 0.19687(8) 0.86416(16) 0.0318(4) Uani 1 1 d . . .
H14 H 0.3645 0.1638 0.9253 0.038 Uiso 1 1 calc R . .
C15 C 0.5652(3) 0.19905(9) 0.79088(16) 0.0327(4) Uani 1 1 d . . .
H15 H 0.6811 0.1673 0.8034 0.039 Uiso 1 1 calc R . .
C16 C 0.5938(3) 0.24704(8) 0.69764(16) 0.0299(4) Uani 1 1 d . . .
H16 H 0.7248 0.2487 0.6476 0.036 Uiso 1 1 calc R . .
O21 O 0.3550(4) 0.55012(9) 0.08397(14) 0.0698(6) Uani 1 1 d . . .
C21 C 0.3408(4) 0.57334(10) -0.02177(18) 0.0422(5) Uani 1 1 d . . .
C22 C 0.4848(8) 0.62886(17) -0.0560(3) 0.1092(15) Uani 1 1 d . . .
H22A H 0.5495 0.6211 -0.1388 0.164 Uiso 1 1 calc R . .
H22B H 0.6108 0.6347 0.0098 0.164 Uiso 1 1 calc R . .
H22C H 0.3886 0.6672 -0.0614 0.164 Uiso 1 1 calc R . .
C23 C 0.1912(4) 0.54634(12) -0.1303(3) 0.0609(7) Uani 1 1 d . . .
H23A H 0.0565 0.5739 -0.1477 0.091 Uiso 1 1 calc R . .
H23B H 0.1394 0.5037 -0.1075 0.091 Uiso 1 1 calc R . .
H23C H 0.2798 0.5438 -0.2068 0.091 Uiso 1 1 calc R . .


_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 B1 1.361(2) . ?
O1 H1 0.88(3) . ?
B1 C1 1.577(2) . ?
B1 C2 1.577(2) 3_566 ?
C1 C2 1.416(2) . ?
C1 C6 1.434(2) . ?
C2 C3 1.439(2) . ?
C2 B1 1.578(2) 3_566 ?
C3 C4 1.370(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.426(2) . ?
C4 C12 1.520(2) . ?
C5 C6 1.370(2) . ?
C5 C11 1.520(2) . ?
C6 H6 0.9500 . ?
C11 C16 1.375(2) . ?
C11 C12 1.423(2) . ?
C12 C13 1.377(2) . ?
C13 C14 1.417(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.386(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.421(2) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
O21 C21 1.209(2) . ?
C21 C22 1.492(4) . ?
C21 C23 1.498(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?

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
B1 O1 H1 115.1(18) . . ?
O1 B1 C1 115.48(14) . . ?
O1 B1 C2 123.09(14) . 3_566 ?
C1 B1 C2 121.29(14) . 3_566 ?
C2 C1 C6 121.25(14) . . ?
C2 C1 B1 119.67(13) . . ?
C6 C1 B1 119.02(14) . . ?
C1 C2 C3 120.68(14) . . ?
C1 C2 B1 118.37(13) . 3_566 ?
C3 C2 B1 120.88(14) . 3_566 ?
C4 C3 C2 116.49(14) . . ?
C4 C3 H3 121.8 . . ?
C2 C3 H3 121.8 . . ?
C3 C4 C5 122.66(14) . . ?
C3 C4 C12 147.33(15) . . ?
C5 C4 C12 89.99(13) . . ?
C6 C5 C4 122.14(14) . . ?
C6 C5 C11 147.95(15) . . ?
C4 C5 C11 89.89(12) . . ?
C5 C6 C1 116.65(14) . . ?
C5 C6 H6 121.7 . . ?
C1 C6 H6 121.7 . . ?
C16 C11 C12 122.52(15) . . ?
C16 C11 C5 147.34(16) . . ?
C12 C11 C5 90.11(13) . . ?
C13 C12 C11 122.57(15) . . ?
C13 C12 C4 147.41(16) . . ?
C11 C12 C4 90.00(12) . . ?
C12 C13 C14 115.16(16) . . ?
C12 C13 H13 122.4 . . ?
C14 C13 H13 122.4 . . ?
C15 C14 C13 122.29(15) . . ?
C15 C14 H14 118.9 . . ?
C13 C14 H14 118.9 . . ?
C14 C15 C16 122.38(16) . . ?
C14 C15 H15 118.8 . . ?
C16 C15 H15 118.8 . . ?
C11 C16 C15 115.07(16) . . ?
C11 C16 H16 122.5 . . ?
C15 C16 H16 122.5 . . ?
O21 C21 C22 121.9(2) . . ?
O21 C21 C23 123.1(2) . . ?
C22 C21 C23 114.8(2) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?

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 B1 C1 C2 -166.46(14) . . . . ?
C2 B1 C1 C2 9.5(2) 3_566 . . . ?
O1 B1 C1 C6 11.0(2) . . . . ?
C2 B1 C1 C6 -173.06(13) 3_566 . . . ?
C6 C1 C2 C3 -3.5(2) . . . . ?
B1 C1 C2 C3 173.91(13) . . . . ?
C6 C1 C2 B1 173.40(13) . . . 3_566 ?
B1 C1 C2 B1 -9.2(2) . . . 3_566 ?
C1 C2 C3 C4 2.3(2) . . . . ?
B1 C2 C3 C4 -174.55(14) 3_566 . . . ?
C2 C3 C4 C5 1.0(2) . . . . ?
C2 C3 C4 C12 178.5(2) . . . . ?
C3 C4 C5 C6 -3.2(2) . . . . ?
C12 C4 C5 C6 178.13(15) . . . . ?
C3 C4 C5 C11 177.89(15) . . . . ?
C12 C4 C5 C11 -0.79(11) . . . . ?
C4 C5 C6 C1 1.9(2) . . . . ?
C11 C5 C6 C1 179.9(2) . . . . ?
C2 C1 C6 C5 1.3(2) . . . . ?
B1 C1 C6 C5 -176.09(13) . . . . ?
C6 C5 C11 C16 4.9(5) . . . . ?
C4 C5 C11 C16 -176.8(3) . . . . ?
C6 C5 C11 C12 -177.4(2) . . . . ?
C4 C5 C11 C12 0.85(12) . . . . ?
C16 C11 C12 C13 -1.0(3) . . . . ?
C5 C11 C12 C13 -179.49(15) . . . . ?
C16 C11 C12 C4 177.69(16) . . . . ?
C5 C11 C12 C4 -0.79(11) . . . . ?
C3 C4 C12 C13 0.9(4) . . . . ?
C5 C4 C12 C13 178.8(3) . . . . ?
C3 C4 C12 C11 -177.1(2) . . . . ?
C5 C4 C12 C11 0.85(12) . . . . ?
C11 C12 C13 C14 0.8(2) . . . . ?
C4 C12 C13 C14 -176.8(2) . . . . ?
C12 C13 C14 C15 -0.4(2) . . . . ?
C13 C14 C15 C16 0.2(3) . . . . ?
C12 C11 C16 C15 0.7(2) . . . . ?
C5 C11 C16 C15 177.9(2) . . . . ?
C14 C15 C16 C11 -0.3(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1 O21 0.88(3) 1.98(3) 2.8297(19) 162(3) .

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.306
_refine_diff_density_min         -0.253
_refine_diff_density_rms         0.048
####################################################################### 
# 
# 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_wa2563
_database_code_depnum_ccdc_archive 'CCDC 1903404'
loop_
_audit_author_name
_audit_author_address
'Michael Bolte'
;Goethe University Frankfurt
Germany
;
_audit_update_record             
;
2019-03-15 deposited with the CCDC.	2019-04-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H34 B, C16 H32 Li O4'
_chemical_formula_sum            'C58 H66 B Li O4'
_chemical_formula_weight         844.85

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.764(2)
_cell_length_b                   12.784(2)
_cell_length_c                   14.741(3)
_cell_angle_alpha                93.062(13)
_cell_angle_beta                 91.927(13)
_cell_angle_gamma                96.748(12)
_cell_volume                     2383.4(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    12566
_cell_measurement_theta_min      3.21
_cell_measurement_theta_max      24.92

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.177
_exptl_crystal_F_000             908
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.071
_shelx_estimated_absorpt_T_min   0.992
_shelx_estimated_absorpt_T_max   0.998
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.545
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'X-Area (Stoe & Cie, 2001)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Genix 3D I\mS microfocus X-ray source'
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23875
_diffrn_reflns_av_unetI/netI     0.1504
_diffrn_reflns_av_R_equivalents  0.1108
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.259
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8401
_reflns_number_gt                3997
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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. 
;

_computing_data_collection       'X-Area (Stoe & Cie, 2001)'
_computing_cell_refinement       'X-Area (Stoe & Cie, 2001)'
_computing_data_reduction        'X-Area (Stoe & Cie, 2001)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2008)'
_computing_molecular_graphics    'XP in SHELXTL-Plus (Sheldrick, 2008)'
_computing_publication_material  SHELXL
_refine_special_details          
; 
 Refined as a 2-component twin. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0347P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8401
_refine_ls_number_parameters     594
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.1671
_refine_ls_R_factor_gt           0.0881
_refine_ls_wR_factor_ref         0.1902
_refine_ls_wR_factor_gt          0.1670
_refine_ls_goodness_of_fit_ref   1.162
_refine_ls_restrained_S_all      1.165
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
B1 B 0.2711(5) 0.2543(5) 0.2540(5) 0.0383(16) Uani 1 1 d . . . . .
C1 C 0.2567(5) 0.3596(4) 0.3202(4) 0.0378(15) Uani 1 1 d . . . . .
C2 C 0.1679(5) 0.4053(5) 0.2964(4) 0.0359(14) Uani 1 1 d . . . . .
C3 C 0.1234(5) 0.4865(5) 0.3493(4) 0.0419(16) Uani 1 1 d . . . . .
H3 H 0.059960 0.513484 0.331546 0.050 Uiso 1 1 calc R U . . .
C4 C 0.1821(5) 0.5215(5) 0.4285(4) 0.0454(17) Uani 1 1 d . . . . .
C5 C 0.1872(5) 0.5865(5) 0.5199(4) 0.0426(16) Uani 1 1 d . . . . .
C6 C 0.1367(5) 0.6492(5) 0.5783(4) 0.0511(18) Uani 1 1 d . . . . .
H6 H 0.070198 0.671451 0.563095 0.061 Uiso 1 1 calc R U . . .
C7 C 0.1915(6) 0.6786(5) 0.6635(5) 0.0557(19) Uani 1 1 d . . . . .
H7 H 0.161962 0.723854 0.706258 0.067 Uiso 1 1 calc R U . . .
C8 C 0.2852(6) 0.6430(5) 0.6846(5) 0.055(2) Uani 1 1 d . . . . .
H8 H 0.319624 0.665557 0.741604 0.066 Uiso 1 1 calc R U . . .
C9 C 0.3343(6) 0.5730(5) 0.6247(4) 0.0495(18) Uani 1 1 d . . . . .
H9 H 0.398164 0.546282 0.641306 0.059 Uiso 1 1 calc R U . . .
C10 C 0.2826(5) 0.5470(5) 0.5413(4) 0.0442(17) Uani 1 1 d . . . . .
C11 C 0.2754(5) 0.4793(5) 0.4526(4) 0.0377(15) Uani 1 1 d . . . . .
C12 C 0.3143(5) 0.3994(5) 0.4031(4) 0.0440(16) Uani 1 1 d . . . . .
H12 H 0.376529 0.371501 0.422623 0.053 Uiso 1 1 calc R U . . .
C21 C 0.1676(5) 0.2624(5) 0.1856(4) 0.0405(16) Uani 1 1 d . . . . .
C22 C 0.1199(5) 0.3528(5) 0.2089(4) 0.0390(15) Uani 1 1 d . . . . .
C23 C 0.0400(5) 0.3897(5) 0.1557(4) 0.0420(16) Uani 1 1 d . . . . .
H23 H 0.009333 0.451548 0.173001 0.050 Uiso 1 1 calc R U . . .
C24 C 0.0091(5) 0.3293(5) 0.0762(4) 0.0427(16) Uani 1 1 d . . . . .
C25 C -0.0544(5) 0.3173(6) -0.0126(4) 0.0476(18) Uani 1 1 d . . . . .
C26 C -0.1180(5) 0.3592(6) -0.0718(4) 0.0530(19) Uani 1 1 d . . . . .
H26 H -0.142764 0.425569 -0.059487 0.064 Uiso 1 1 calc R U . . .
C27 C -0.1458(6) 0.2970(7) -0.1545(5) 0.060(2) Uani 1 1 d . . . . .
H27 H -0.191721 0.322330 -0.198036 0.072 Uiso 1 1 calc R U . . .
C28 C -0.1090(6) 0.2027(6) -0.1731(5) 0.058(2) Uani 1 1 d . . . . .
H28 H -0.131069 0.164503 -0.228834 0.070 Uiso 1 1 calc R U . . .
C29 C -0.0402(5) 0.1599(6) -0.1136(4) 0.0539(19) Uani 1 1 d . . . . .
H29 H -0.014429 0.094200 -0.126644 0.065 Uiso 1 1 calc R U . . .
C30 C -0.0130(5) 0.2204(5) -0.0350(4) 0.0437(16) Uani 1 1 d . . . . .
C31 C 0.0562(5) 0.2352(5) 0.0527(4) 0.0418(16) Uani 1 1 d . . . . .
C32 C 0.1325(5) 0.2006(5) 0.1031(4) 0.0449(17) Uani 1 1 d . . . . .
H32 H 0.162292 0.138288 0.085430 0.054 Uiso 1 1 calc R U . . .
C41 C 0.3689(5) 0.2553(5) 0.1811(4) 0.0383(15) Uani 1 1 d . . . . .
C42 C 0.3949(5) 0.1599(5) 0.1383(4) 0.0467(16) Uani 1 1 d . . . . .
C43 C 0.4749(5) 0.1604(5) 0.0738(4) 0.0492(17) Uani 1 1 d . . . . .
H43 H 0.491149 0.095274 0.047028 0.059 Uiso 1 1 calc R U . . .
C44 C 0.5296(5) 0.2536(6) 0.0493(4) 0.0497(18) Uani 1 1 d . . . . .
C45 C 0.5018(5) 0.3463(5) 0.0883(4) 0.0464(17) Uani 1 1 d . . . . .
H45 H 0.537563 0.411147 0.071049 0.056 Uiso 1 1 calc R U . . .
C46 C 0.4237(5) 0.3492(5) 0.1520(4) 0.0440(16) Uani 1 1 d . . . . .
C47 C 0.3425(6) 0.0507(5) 0.1571(5) 0.0570(19) Uani 1 1 d . . . . .
H47A H 0.375882 0.026447 0.211688 0.086 Uiso 1 1 calc R U . . .
H47B H 0.350558 0.001658 0.105125 0.086 Uiso 1 1 calc R U . . .
H47C H 0.267261 0.053685 0.166620 0.086 Uiso 1 1 calc R U . . .
C48 C 0.6151(6) 0.2511(7) -0.0224(5) 0.078(3) Uani 1 1 d . . . . .
H48A H 0.682177 0.287698 0.003334 0.117 Uiso 1 1 calc R U . . .
H48B H 0.593440 0.286400 -0.076176 0.117 Uiso 1 1 calc R U . . .
H48C H 0.623968 0.177726 -0.039866 0.117 Uiso 1 1 calc R U . . .
C49 C 0.4003(6) 0.4570(5) 0.1877(4) 0.0518(18) Uani 1 1 d . . . . .
H49A H 0.325543 0.463884 0.175299 0.078 Uiso 1 1 calc R U . . .
H49B H 0.444129 0.511743 0.157444 0.078 Uiso 1 1 calc R U . . .
H49C H 0.415919 0.464999 0.253389 0.078 Uiso 1 1 calc R U . . .
C51 C 0.2685(5) 0.1606(4) 0.3258(4) 0.0362(14) Uani 1 1 d . . . . .
C52 C 0.1732(5) 0.1024(5) 0.3525(4) 0.0407(16) Uani 1 1 d . . . . .
C53 C 0.1764(6) 0.0269(5) 0.4174(5) 0.0515(18) Uani 1 1 d . . . . .
H53 H 0.112057 -0.012758 0.431788 0.062 Uiso 1 1 calc R U . . .
C54 C 0.2676(6) 0.0074(5) 0.4611(4) 0.0483(17) Uani 1 1 d . . . . .
C55 C 0.3601(5) 0.0657(5) 0.4395(4) 0.0501(17) Uani 1 1 d . . . . .
H55 H 0.424582 0.055953 0.470263 0.060 Uiso 1 1 calc R U . . .
C56 C 0.3597(5) 0.1395(5) 0.3725(4) 0.0445(16) Uani 1 1 d . . . . .
C57 C 0.0660(5) 0.1196(6) 0.3142(4) 0.0553(19) Uani 1 1 d . . . . .
H57A H 0.011166 0.078285 0.346638 0.083 Uiso 1 1 calc R U . . .
H57B H 0.060046 0.096924 0.249429 0.083 Uiso 1 1 calc R U . . .
H57C H 0.057097 0.194605 0.321486 0.083 Uiso 1 1 calc R U . . .
C58 C 0.2680(7) -0.0746(6) 0.5325(6) 0.077(2) Uani 1 1 d . . . . .
H58A H 0.275046 -0.143732 0.502748 0.115 Uiso 1 1 calc R U . . .
H58B H 0.201743 -0.078460 0.564544 0.115 Uiso 1 1 calc R U . . .
H58C H 0.327525 -0.054447 0.576122 0.115 Uiso 1 1 calc R U . . .
C59 C 0.4699(5) 0.1973(5) 0.3553(5) 0.0523(18) Uani 1 1 d . . . . .
H59A H 0.508173 0.151987 0.315938 0.078 Uiso 1 1 calc R U . . .
H59B H 0.509613 0.213733 0.413398 0.078 Uiso 1 1 calc R U . . .
H59C H 0.461915 0.262916 0.325701 0.078 Uiso 1 1 calc R U . . .
Li1 Li 0.2906(8) 0.1889(9) 0.7460(9) 0.052(3) Uani 1 1 d . . . . .
O61 O 0.2620(4) 0.0633(4) 0.8125(3) 0.0579(13) Uani 1 1 d . . . . .
C62 C 0.2385(8) 0.0749(7) 0.9060(5) 0.096(3) Uani 1 1 d . . . . .
H62A H 0.192848 0.131520 0.916204 0.115 Uiso 1 1 calc R U . . .
H62B H 0.304095 0.092047 0.944335 0.115 Uiso 1 1 calc R U . . .
C63 C 0.1804(8) -0.0334(6) 0.9278(6) 0.093(3) Uani 1 1 d . . . . .
H63A H 0.202126 -0.052863 0.989118 0.111 Uiso 1 1 calc R U . . .
H63B H 0.102969 -0.032097 0.924920 0.111 Uiso 1 1 calc R U . . .
C64 C 0.2120(9) -0.1088(7) 0.8570(6) 0.099(4) Uani 1 1 d . . . . .
H64A H 0.266193 -0.149812 0.882148 0.119 Uiso 1 1 calc R U . . .
H64B H 0.150189 -0.158582 0.834294 0.119 Uiso 1 1 calc R U . . .
C65 C 0.2538(9) -0.0474(7) 0.7846(6) 0.102(3) Uani 1 1 d . U . . .
H65A H 0.206781 -0.062090 0.729498 0.123 Uiso 1 1 calc R U . . .
H65B H 0.324346 -0.066877 0.769796 0.123 Uiso 1 1 calc R U . . .
O71 O 0.4304(4) 0.2036(4) 0.7030(3) 0.0634(14) Uani 1 1 d . . . . .
C72 C 0.4803(7) 0.2896(7) 0.6526(7) 0.092(3) Uani 1 1 d . . . . .
H72A H 0.455565 0.357719 0.671478 0.110 Uiso 0.42(4) 1 calc R U P A 1
H72B H 0.467533 0.275771 0.586192 0.110 Uiso 0.42(4) 1 calc R U P A 1
H72C H 0.486133 0.356990 0.689783 0.110 Uiso 0.58(4) 1 calc R U P A 2
H72D H 0.438630 0.297077 0.595938 0.110 Uiso 0.58(4) 1 calc R U P A 2
C73 C 0.5943(15) 0.2875(17) 0.680(3) 0.056(8) Uani 0.42(4) 1 d . U P A 1
H73A H 0.639359 0.310052 0.629709 0.067 Uiso 0.42(4) 1 calc R U P A 1
H73B H 0.613723 0.337133 0.733519 0.067 Uiso 0.42(4) 1 calc R U P A 1
C73' C 0.5886(16) 0.261(2) 0.631(2) 0.091(7) Uani 0.58(4) 1 d . U P A 2
H73C H 0.588331 0.225819 0.569402 0.109 Uiso 0.58(4) 1 calc R U P A 2
H73D H 0.641764 0.323800 0.635132 0.109 Uiso 0.58(4) 1 calc R U P A 2
C74 C 0.6107(6) 0.1871(7) 0.7014(6) 0.079(3) Uani 1 1 d . . . . .
H74A H 0.653271 0.188960 0.758995 0.095 Uiso 0.42(4) 1 calc R U P A 1
H74B H 0.648490 0.152984 0.652540 0.095 Uiso 0.42(4) 1 calc R U P A 1
H74C H 0.637596 0.225472 0.759177 0.095 Uiso 0.58(4) 1 calc R U P A 2
H74D H 0.662117 0.139422 0.680918 0.095 Uiso 0.58(4) 1 calc R U P A 2
C75 C 0.5025(6) 0.1273(6) 0.7110(7) 0.087(3) Uani 1 1 d . . . . .
H75A H 0.487463 0.070300 0.662575 0.104 Uiso 1 1 calc R U . . .
H75B H 0.497535 0.095819 0.770852 0.104 Uiso 1 1 calc R U . . .
O81 O 0.1906(4) 0.1966(4) 0.6489(3) 0.0524(12) Uani 1 1 d . . . . .
C82 C 0.0832(6) 0.1500(6) 0.6407(5) 0.070(2) Uani 1 1 d . . . . .
H82A H 0.054710 0.139308 0.701587 0.084 Uiso 1 1 calc R U . . .
H82B H 0.077718 0.080718 0.606338 0.084 Uiso 1 1 calc R U . . .
C83 C 0.0233(7) 0.2247(7) 0.5911(7) 0.096(3) Uani 1 1 d . . . . .
H83A H -0.018540 0.263609 0.633739 0.115 Uiso 1 1 calc R U . . .
H83B H -0.025249 0.185892 0.543696 0.115 Uiso 1 1 calc R U . . .
C84 C 0.1044(6) 0.2994(7) 0.5488(5) 0.071(2) Uani 1 1 d . . . . .
H84A H 0.094183 0.294096 0.481720 0.085 Uiso 1 1 calc R U . . .
H84B H 0.099036 0.373008 0.570893 0.085 Uiso 1 1 calc R U . . .
C85 C 0.2098(5) 0.2677(5) 0.5764(4) 0.0448(16) Uani 1 1 d . . . . .
H85A H 0.240859 0.231840 0.524425 0.054 Uiso 1 1 calc R U . . .
H85B H 0.259060 0.330393 0.598065 0.054 Uiso 1 1 calc R U . . .
O91 O 0.2682(4) 0.3128(4) 0.8261(3) 0.0667(15) Uani 1 1 d . . . . .
C92 C 0.1886(6) 0.3822(6) 0.8139(5) 0.067(2) Uani 1 1 d . . . . .
H92A H 0.117420 0.343014 0.818049 0.080 Uiso 1 1 calc R U . . .
H92B H 0.193499 0.412060 0.753387 0.080 Uiso 1 1 calc R U . . .
C93 C 0.2070(6) 0.4689(6) 0.8874(4) 0.064(2) Uani 1 1 d . . . . .
H93A H 0.139418 0.488056 0.910376 0.077 Uiso 1 1 calc R U . . .
H93B H 0.248007 0.532432 0.865329 0.077 Uiso 1 1 calc R U . . .
C94 C 0.2698(5) 0.4202(5) 0.9609(5) 0.0537(19) Uani 1 1 d . . . . .
H94A H 0.317372 0.474904 0.997016 0.064 Uiso 1 1 calc R U . . .
H94B H 0.222390 0.380546 1.002164 0.064 Uiso 1 1 calc R U . . .
C95 C 0.3320(6) 0.3471(6) 0.9061(6) 0.073(2) Uani 1 1 d . . . . .
H95A H 0.400351 0.384914 0.889797 0.087 Uiso 1 1 calc R U . . .
H95B H 0.345881 0.286122 0.941368 0.087 Uiso 1 1 calc R U . . .


_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
B1 C51 1.639(9) . ?
B1 C21 1.651(9) . ?
B1 C1 1.652(9) . ?
B1 C41 1.673(10) . ?
C1 C2 1.378(9) . ?
C1 C12 1.441(8) . ?
C2 C3 1.447(9) . ?
C2 C22 1.498(7) . ?
C3 C4 1.391(8) . ?
C3 H3 0.9500 . ?
C4 C11 1.406(9) . ?
C4 C5 1.540(9) . ?
C5 C6 1.372(9) . ?
C5 C10 1.405(10) . ?
C6 C7 1.426(9) . ?
C6 H6 0.9500 . ?
C7 C8 1.361(10) . ?
C7 H7 0.9500 . ?
C8 C9 1.435(10) . ?
C8 H8 0.9500 . ?
C9 C10 1.381(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.524(8) . ?
C11 C12 1.374(9) . ?
C12 H12 0.9500 . ?
C21 C22 1.401(9) . ?
C21 C32 1.443(8) . ?
C22 C23 1.405(9) . ?
C23 C24 1.387(8) . ?
C23 H23 0.9500 . ?
C24 C31 1.439(9) . ?
C24 C25 1.507(8) . ?
C25 C26 1.346(9) . ?
C25 C30 1.430(10) . ?
C26 C27 1.430(9) . ?
C26 H26 0.9500 . ?
C27 C28 1.361(11) . ?
C27 H27 0.9500 . ?
C28 C29 1.397(10) . ?
C28 H28 0.9500 . ?
C29 C30 1.369(8) . ?
C29 H29 0.9500 . ?
C30 C31 1.532(8) . ?
C31 C32 1.335(9) . ?
C32 H32 0.9500 . ?
C41 C46 1.412(8) . ?
C41 C42 1.422(9) . ?
C42 C43 1.418(9) . ?
C42 C47 1.519(9) . ?
C43 C44 1.381(9) . ?
C43 H43 0.9500 . ?
C44 C45 1.378(9) . ?
C44 C48 1.547(10) . ?
C45 C46 1.394(9) . ?
C45 H45 0.9500 . ?
C46 C49 1.514(9) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C51 C56 1.393(9) . ?
C51 C52 1.428(8) . ?
C52 C53 1.398(9) . ?
C52 C57 1.507(9) . ?
C53 C54 1.366(9) . ?
C53 H53 0.9500 . ?
C54 C55 1.377(9) . ?
C54 C58 1.526(10) . ?
C55 C56 1.402(9) . ?
C55 H55 0.9500 . ?
C56 C59 1.546(8) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
Li1 O81 1.899(12) . ?
Li1 O71 1.907(13) . ?
Li1 O61 1.931(13) . ?
Li1 O91 1.979(12) . ?
O61 C62 1.423(8) . ?
O61 C65 1.443(9) . ?
C62 C63 1.548(10) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.480(12) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C65 1.439(11) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
O71 C75 1.423(9) . ?
O71 C72 1.456(9) . ?
C72 C73 1.50(2) . ?
C72 C73' 1.51(2) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C72 H72C 0.9900 . ?
C72 H72D 0.9900 . ?
C73 C74 1.38(2) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73' C74 1.48(2) . ?
C73' H73C 0.9900 . ?
C73' H73D 0.9900 . ?
C74 C75 1.513(10) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C74 H74C 0.9900 . ?
C74 H74D 0.9900 . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
O81 C82 1.428(8) . ?
O81 C85 1.447(7) . ?
C82 C83 1.497(11) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 C84 1.499(10) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 C85 1.500(10) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
O91 C95 1.429(8) . ?
O91 C92 1.438(9) . ?
C92 C93 1.500(9) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C93 C94 1.527(9) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C94 C95 1.513(10) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?

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
C51 B1 C21 120.1(5) . . ?
C51 B1 C1 102.8(5) . . ?
C21 B1 C1 96.0(4) . . ?
C51 B1 C41 114.4(5) . . ?
C21 B1 C41 102.1(5) . . ?
C1 B1 C41 121.1(5) . . ?
C2 C1 C12 117.7(6) . . ?
C2 C1 B1 112.5(5) . . ?
C12 C1 B1 129.2(6) . . ?
C1 C2 C3 126.0(5) . . ?
C1 C2 C22 109.2(6) . . ?
C3 C2 C22 124.7(6) . . ?
C4 C3 C2 113.6(6) . . ?
C4 C3 H3 123.2 . . ?
C2 C3 H3 123.2 . . ?
C3 C4 C11 121.5(6) . . ?
C3 C4 C5 147.0(7) . . ?
C11 C4 C5 91.0(5) . . ?
C6 C5 C10 124.4(6) . . ?
C6 C5 C4 147.0(6) . . ?
C10 C5 C4 88.3(5) . . ?
C5 C6 C7 115.1(7) . . ?
C5 C6 H6 122.5 . . ?
C7 C6 H6 122.5 . . ?
C8 C7 C6 121.2(7) . . ?
C8 C7 H7 119.4 . . ?
C6 C7 H7 119.4 . . ?
C7 C8 C9 123.0(6) . . ?
C7 C8 H8 118.5 . . ?
C9 C8 H8 118.5 . . ?
C10 C9 C8 115.6(7) . . ?
C10 C9 H9 122.2 . . ?
C8 C9 H9 122.2 . . ?
C9 C10 C5 120.5(7) . . ?
C9 C10 C11 147.4(7) . . ?
C5 C10 C11 91.7(5) . . ?
C12 C11 C4 124.0(6) . . ?
C12 C11 C10 146.6(6) . . ?
C4 C11 C10 88.9(5) . . ?
C11 C12 C1 117.1(6) . . ?
C11 C12 H12 121.4 . . ?
C1 C12 H12 121.4 . . ?
C22 C21 C32 119.2(6) . . ?
C22 C21 B1 110.7(5) . . ?
C32 C21 B1 129.4(6) . . ?
C21 C22 C23 124.1(5) . . ?
C21 C22 C2 110.6(6) . . ?
C23 C22 C2 125.3(6) . . ?
C24 C23 C22 115.3(6) . . ?
C24 C23 H23 122.3 . . ?
C22 C23 H23 122.3 . . ?
C23 C24 C31 120.9(6) . . ?
C23 C24 C25 148.3(7) . . ?
C31 C24 C25 90.6(5) . . ?
C26 C25 C30 121.2(6) . . ?
C26 C25 C24 148.2(7) . . ?
C30 C25 C24 90.3(5) . . ?
C25 C26 C27 115.4(7) . . ?
C25 C26 H26 122.3 . . ?
C27 C26 H26 122.3 . . ?
C28 C27 C26 122.5(7) . . ?
C28 C27 H27 118.7 . . ?
C26 C27 H27 118.7 . . ?
C27 C28 C29 122.7(6) . . ?
C27 C28 H28 118.6 . . ?
C29 C28 H28 118.6 . . ?
C30 C29 C28 114.4(7) . . ?
C30 C29 H29 122.8 . . ?
C28 C29 H29 122.8 . . ?
C29 C30 C25 123.6(6) . . ?
C29 C30 C31 146.4(7) . . ?
C25 C30 C31 89.9(5) . . ?
C32 C31 C24 123.7(5) . . ?
C32 C31 C30 147.2(7) . . ?
C24 C31 C30 89.0(5) . . ?
C31 C32 C21 116.8(6) . . ?
C31 C32 H32 121.6 . . ?
C21 C32 H32 121.6 . . ?
C46 C41 C42 115.9(6) . . ?
C46 C41 B1 123.0(6) . . ?
C42 C41 B1 120.9(5) . . ?
C43 C42 C41 121.3(6) . . ?
C43 C42 C47 114.4(6) . . ?
C41 C42 C47 124.3(6) . . ?
C44 C43 C42 121.2(6) . . ?
C44 C43 H43 119.4 . . ?
C42 C43 H43 119.4 . . ?
C45 C44 C43 117.4(6) . . ?
C45 C44 C48 122.7(6) . . ?
C43 C44 C48 119.8(7) . . ?
C44 C45 C46 123.1(6) . . ?
C44 C45 H45 118.5 . . ?
C46 C45 H45 118.5 . . ?
C45 C46 C41 121.0(6) . . ?
C45 C46 C49 117.2(6) . . ?
C41 C46 C49 121.8(6) . . ?
C42 C47 H47A 109.5 . . ?
C42 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C42 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C44 C48 H48A 109.5 . . ?
C44 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C44 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C46 C49 H49A 109.5 . . ?
C46 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C46 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C56 C51 C52 114.8(5) . . ?
C56 C51 B1 121.6(5) . . ?
C52 C51 B1 123.3(5) . . ?
C53 C52 C51 120.3(6) . . ?
C53 C52 C57 117.1(6) . . ?
C51 C52 C57 122.6(6) . . ?
C54 C53 C52 123.2(6) . . ?
C54 C53 H53 118.4 . . ?
C52 C53 H53 118.4 . . ?
C53 C54 C55 117.7(6) . . ?
C53 C54 C58 121.8(6) . . ?
C55 C54 C58 120.5(6) . . ?
C54 C55 C56 120.3(6) . . ?
C54 C55 H55 119.9 . . ?
C56 C55 H55 119.9 . . ?
C51 C56 C55 123.6(6) . . ?
C51 C56 C59 122.4(5) . . ?
C55 C56 C59 114.0(6) . . ?
C52 C57 H57A 109.5 . . ?
C52 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C52 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C54 C58 H58A 109.5 . . ?
C54 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C54 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C56 C59 H59A 109.5 . . ?
C56 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C56 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
O81 Li1 O71 110.5(7) . . ?
O81 Li1 O61 113.1(6) . . ?
O71 Li1 O61 111.7(5) . . ?
O81 Li1 O91 102.0(5) . . ?
O71 Li1 O91 110.5(6) . . ?
O61 Li1 O91 108.7(7) . . ?
C62 O61 C65 109.5(6) . . ?
C62 O61 Li1 118.4(6) . . ?
C65 O61 Li1 132.0(6) . . ?
O61 C62 C63 104.7(6) . . ?
O61 C62 H62A 110.8 . . ?
C63 C62 H62A 110.8 . . ?
O61 C62 H62B 110.8 . . ?
C63 C62 H62B 110.8 . . ?
H62A C62 H62B 108.9 . . ?
C64 C63 C62 105.0(7) . . ?
C64 C63 H63A 110.8 . . ?
C62 C63 H63A 110.8 . . ?
C64 C63 H63B 110.8 . . ?
C62 C63 H63B 110.8 . . ?
H63A C63 H63B 108.8 . . ?
C65 C64 C63 106.9(8) . . ?
C65 C64 H64A 110.4 . . ?
C63 C64 H64A 110.4 . . ?
C65 C64 H64B 110.4 . . ?
C63 C64 H64B 110.4 . . ?
H64A C64 H64B 108.6 . . ?
C64 C65 O61 109.4(7) . . ?
C64 C65 H65A 109.8 . . ?
O61 C65 H65A 109.8 . . ?
C64 C65 H65B 109.8 . . ?
O61 C65 H65B 109.8 . . ?
H65A C65 H65B 108.2 . . ?
C75 O71 C72 108.2(6) . . ?
C75 O71 Li1 124.7(6) . . ?
C72 O71 Li1 127.0(6) . . ?
O71 C72 C73 100.8(10) . . ?
O71 C72 C73' 105.9(10) . . ?
O71 C72 H72A 111.6 . . ?
C73 C72 H72A 111.6 . . ?
O71 C72 H72B 111.6 . . ?
C73 C72 H72B 111.6 . . ?
H72A C72 H72B 109.4 . . ?
O71 C72 H72C 110.6 . . ?
C73' C72 H72C 110.6 . . ?
O71 C72 H72D 110.6 . . ?
C73' C72 H72D 110.6 . . ?
H72C C72 H72D 108.7 . . ?
C74 C73 C72 109.8(13) . . ?
C74 C73 H73A 109.7 . . ?
C72 C73 H73A 109.7 . . ?
C74 C73 H73B 109.7 . . ?
C72 C73 H73B 109.7 . . ?
H73A C73 H73B 108.2 . . ?
C74 C73' C72 103.8(15) . . ?
C74 C73' H73C 111.0 . . ?
C72 C73' H73C 111.0 . . ?
C74 C73' H73D 111.0 . . ?
C72 C73' H73D 111.0 . . ?
H73C C73' H73D 109.0 . . ?
C73 C74 C75 106.2(10) . . ?
C73' C74 C75 101.4(10) . . ?
C73 C74 H74A 110.5 . . ?
C75 C74 H74A 110.5 . . ?
C73 C74 H74B 110.5 . . ?
C75 C74 H74B 110.5 . . ?
H74A C74 H74B 108.7 . . ?
C73' C74 H74C 111.5 . . ?
C75 C74 H74C 111.5 . . ?
C73' C74 H74D 111.5 . . ?
C75 C74 H74D 111.5 . . ?
H74C C74 H74D 109.3 . . ?
O71 C75 C74 105.4(7) . . ?
O71 C75 H75A 110.7 . . ?
C74 C75 H75A 110.7 . . ?
O71 C75 H75B 110.7 . . ?
C74 C75 H75B 110.7 . . ?
H75A C75 H75B 108.8 . . ?
C82 O81 C85 108.7(5) . . ?
C82 O81 Li1 128.1(6) . . ?
C85 O81 Li1 122.6(5) . . ?
O81 C82 C83 106.7(6) . . ?
O81 C82 H82A 110.4 . . ?
C83 C82 H82A 110.4 . . ?
O81 C82 H82B 110.4 . . ?
C83 C82 H82B 110.4 . . ?
H82A C82 H82B 108.6 . . ?
C82 C83 C84 106.2(7) . . ?
C82 C83 H83A 110.5 . . ?
C84 C83 H83A 110.5 . . ?
C82 C83 H83B 110.5 . . ?
C84 C83 H83B 110.5 . . ?
H83A C83 H83B 108.7 . . ?
C85 C84 C83 106.2(7) . . ?
C85 C84 H84A 110.5 . . ?
C83 C84 H84A 110.5 . . ?
C85 C84 H84B 110.5 . . ?
C83 C84 H84B 110.5 . . ?
H84A C84 H84B 108.7 . . ?
O81 C85 C84 106.2(5) . . ?
O81 C85 H85A 110.5 . . ?
C84 C85 H85A 110.5 . . ?
O81 C85 H85B 110.5 . . ?
C84 C85 H85B 110.5 . . ?
H85A C85 H85B 108.7 . . ?
C95 O91 C92 109.6(5) . . ?
C95 O91 Li1 123.8(6) . . ?
C92 O91 Li1 126.7(5) . . ?
O91 C92 C93 107.7(6) . . ?
O91 C92 H92A 110.2 . . ?
C93 C92 H92A 110.2 . . ?
O91 C92 H92B 110.2 . . ?
C93 C92 H92B 110.2 . . ?
H92A C92 H92B 108.5 . . ?
C92 C93 C94 103.1(6) . . ?
C92 C93 H93A 111.1 . . ?
C94 C93 H93A 111.1 . . ?
C92 C93 H93B 111.1 . . ?
C94 C93 H93B 111.1 . . ?
H93A C93 H93B 109.1 . . ?
C95 C94 C93 102.7(6) . . ?
C95 C94 H94A 111.2 . . ?
C93 C94 H94A 111.2 . . ?
C95 C94 H94B 111.2 . . ?
C93 C94 H94B 111.2 . . ?
H94A C94 H94B 109.1 . . ?
O91 C95 C94 106.1(6) . . ?
O91 C95 H95A 110.5 . . ?
C94 C95 H95A 110.5 . . ?
O91 C95 H95B 110.5 . . ?
C94 C95 H95B 110.5 . . ?
H95A C95 H95B 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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C51 B1 C1 C2 -119.9(5) . . . . ?
C21 B1 C1 C2 2.8(7) . . . . ?
C41 B1 C1 C2 110.9(6) . . . . ?
C51 B1 C1 C12 51.1(8) . . . . ?
C21 B1 C1 C12 173.8(5) . . . . ?
C41 B1 C1 C12 -78.1(8) . . . . ?
C12 C1 C2 C3 -3.3(9) . . . . ?
B1 C1 C2 C3 168.8(6) . . . . ?
C12 C1 C2 C22 -179.9(5) . . . . ?
B1 C1 C2 C22 -7.8(6) . . . . ?
C1 C2 C3 C4 3.1(9) . . . . ?
C22 C2 C3 C4 179.1(5) . . . . ?
C2 C3 C4 C11 -0.2(8) . . . . ?
C2 C3 C4 C5 -169.0(9) . . . . ?
C3 C4 C5 C6 0.1(18) . . . . ?
C11 C4 C5 C6 -170.4(10) . . . . ?
C3 C4 C5 C10 172.7(10) . . . . ?
C11 C4 C5 C10 2.3(5) . . . . ?
C10 C5 C6 C7 3.7(10) . . . . ?
C4 C5 C6 C7 174.8(9) . . . . ?
C5 C6 C7 C8 -2.0(10) . . . . ?
C6 C7 C8 C9 -1.2(11) . . . . ?
C7 C8 C9 C10 2.8(10) . . . . ?
C8 C9 C10 C5 -1.2(9) . . . . ?
C8 C9 C10 C11 -172.2(8) . . . . ?
C6 C5 C10 C9 -2.1(10) . . . . ?
C4 C5 C10 C9 -177.2(5) . . . . ?
C6 C5 C10 C11 173.1(6) . . . . ?
C4 C5 C10 C11 -2.1(5) . . . . ?
C3 C4 C11 C12 -2.2(10) . . . . ?
C5 C4 C11 C12 171.7(6) . . . . ?
C3 C4 C11 C10 -176.0(6) . . . . ?
C5 C4 C11 C10 -2.1(5) . . . . ?
C9 C10 C11 C12 3.9(17) . . . . ?
C5 C10 C11 C12 -168.3(9) . . . . ?
C9 C10 C11 C4 174.5(9) . . . . ?
C5 C10 C11 C4 2.3(5) . . . . ?
C4 C11 C12 C1 2.0(9) . . . . ?
C10 C11 C12 C1 170.7(8) . . . . ?
C2 C1 C12 C11 0.7(8) . . . . ?
B1 C1 C12 C11 -169.9(6) . . . . ?
C51 B1 C21 C22 112.0(6) . . . . ?
C1 B1 C21 C22 3.4(7) . . . . ?
C41 B1 C21 C22 -120.2(5) . . . . ?
C51 B1 C21 C32 -77.5(8) . . . . ?
C1 B1 C21 C32 173.9(5) . . . . ?
C41 B1 C21 C32 50.3(7) . . . . ?
C32 C21 C22 C23 -1.3(9) . . . . ?
B1 C21 C22 C23 170.3(6) . . . . ?
C32 C21 C22 C2 -179.9(5) . . . . ?
B1 C21 C22 C2 -8.2(7) . . . . ?
C1 C2 C22 C21 10.2(6) . . . . ?
C3 C2 C22 C21 -166.4(6) . . . . ?
C1 C2 C22 C23 -168.4(6) . . . . ?
C3 C2 C22 C23 15.0(8) . . . . ?
C21 C22 C23 C24 0.4(9) . . . . ?
C2 C22 C23 C24 178.7(5) . . . . ?
C22 C23 C24 C31 0.9(9) . . . . ?
C22 C23 C24 C25 -171.9(9) . . . . ?
C23 C24 C25 C26 3.8(19) . . . . ?
C31 C24 C25 C26 -170.0(10) . . . . ?
C23 C24 C25 C30 176.8(10) . . . . ?
C31 C24 C25 C30 3.0(5) . . . . ?
C30 C25 C26 C27 3.9(9) . . . . ?
C24 C25 C26 C27 175.8(9) . . . . ?
C25 C26 C27 C28 -1.2(10) . . . . ?
C26 C27 C28 C29 -0.8(12) . . . . ?
C27 C28 C29 C30 0.1(10) . . . . ?
C28 C29 C30 C25 2.7(10) . . . . ?
C28 C29 C30 C31 -173.5(9) . . . . ?
C26 C25 C30 C29 -5.0(10) . . . . ?
C24 C25 C30 C29 179.3(6) . . . . ?
C26 C25 C30 C31 172.9(6) . . . . ?
C24 C25 C30 C31 -2.8(5) . . . . ?
C23 C24 C31 C32 -1.4(10) . . . . ?
C25 C24 C31 C32 174.8(6) . . . . ?
C23 C24 C31 C30 -179.0(6) . . . . ?
C25 C24 C31 C30 -2.8(5) . . . . ?
C29 C30 C31 C32 3.5(18) . . . . ?
C25 C30 C31 C32 -173.4(10) . . . . ?
C29 C30 C31 C24 179.8(10) . . . . ?
C25 C30 C31 C24 2.9(5) . . . . ?
C24 C31 C32 C21 0.5(9) . . . . ?
C30 C31 C32 C21 176.0(8) . . . . ?
C22 C21 C32 C31 0.8(8) . . . . ?
B1 C21 C32 C31 -169.0(6) . . . . ?
C51 B1 C41 C46 -143.1(5) . . . . ?
C21 B1 C41 C46 85.6(6) . . . . ?
C1 B1 C41 C46 -19.2(8) . . . . ?
C51 B1 C41 C42 42.9(8) . . . . ?
C21 B1 C41 C42 -88.5(6) . . . . ?
C1 B1 C41 C42 166.8(5) . . . . ?
C46 C41 C42 C43 3.1(9) . . . . ?
B1 C41 C42 C43 177.5(5) . . . . ?
C46 C41 C42 C47 -177.7(6) . . . . ?
B1 C41 C42 C47 -3.2(9) . . . . ?
C41 C42 C43 C44 -0.9(9) . . . . ?
C47 C42 C43 C44 179.8(6) . . . . ?
C42 C43 C44 C45 -1.4(9) . . . . ?
C42 C43 C44 C48 -179.0(6) . . . . ?
C43 C44 C45 C46 1.4(10) . . . . ?
C48 C44 C45 C46 179.0(6) . . . . ?
C44 C45 C46 C41 0.8(10) . . . . ?
C44 C45 C46 C49 -178.8(6) . . . . ?
C42 C41 C46 C45 -3.0(9) . . . . ?
B1 C41 C46 C45 -177.4(6) . . . . ?
C42 C41 C46 C49 176.6(6) . . . . ?
B1 C41 C46 C49 2.3(9) . . . . ?
C21 B1 C51 C56 168.2(6) . . . . ?
C1 B1 C51 C56 -87.0(7) . . . . ?
C41 B1 C51 C56 46.2(8) . . . . ?
C21 B1 C51 C52 -18.4(9) . . . . ?
C1 B1 C51 C52 86.4(6) . . . . ?
C41 B1 C51 C52 -140.4(6) . . . . ?
C56 C51 C52 C53 -3.2(9) . . . . ?
B1 C51 C52 C53 -177.0(6) . . . . ?
C56 C51 C52 C57 176.0(6) . . . . ?
B1 C51 C52 C57 2.2(9) . . . . ?
C51 C52 C53 C54 2.7(10) . . . . ?
C57 C52 C53 C54 -176.5(6) . . . . ?
C52 C53 C54 C55 0.1(10) . . . . ?
C52 C53 C54 C58 179.2(7) . . . . ?
C53 C54 C55 C56 -2.3(10) . . . . ?
C58 C54 C55 C56 178.7(7) . . . . ?
C52 C51 C56 C55 1.1(9) . . . . ?
B1 C51 C56 C55 175.0(6) . . . . ?
C52 C51 C56 C59 -178.0(6) . . . . ?
B1 C51 C56 C59 -4.1(9) . . . . ?
C54 C55 C56 C51 1.7(10) . . . . ?
C54 C55 C56 C59 -179.2(6) . . . . ?
C65 O61 C62 C63 -17.7(10) . . . . ?
Li1 O61 C62 C63 159.3(7) . . . . ?
O61 C62 C63 C64 21.6(11) . . . . ?
C62 C63 C64 C65 -17.5(12) . . . . ?
C63 C64 C65 O61 7.3(13) . . . . ?
C62 O61 C65 C64 7.1(11) . . . . ?
Li1 O61 C65 C64 -169.3(8) . . . . ?
C75 O71 C72 C73 -30.9(16) . . . . ?
Li1 O71 C72 C73 152.3(15) . . . . ?
C75 O71 C72 C73' -0.4(17) . . . . ?
Li1 O71 C72 C73' -177.3(16) . . . . ?
O71 C72 C73 C74 28(3) . . . . ?
O71 C72 C73' C74 -23(2) . . . . ?
C72 C73 C74 C75 -14(3) . . . . ?
C72 C73' C74 C75 37(2) . . . . ?
C72 O71 C75 C74 23.8(9) . . . . ?
Li1 O71 C75 C74 -159.3(7) . . . . ?
C73 C74 C75 O71 -5.7(19) . . . . ?
C73' C74 C75 O71 -37.8(17) . . . . ?
O71 Li1 O81 C82 152.5(6) . . . . ?
O61 Li1 O81 C82 26.5(10) . . . . ?
O91 Li1 O81 C82 -90.0(8) . . . . ?
O71 Li1 O81 C85 -37.9(8) . . . . ?
O61 Li1 O81 C85 -163.9(6) . . . . ?
O91 Li1 O81 C85 79.6(7) . . . . ?
C85 O81 C82 C83 -24.9(8) . . . . ?
Li1 O81 C82 C83 145.9(7) . . . . ?
O81 C82 C83 C84 15.6(10) . . . . ?
C82 C83 C84 C85 -1.2(10) . . . . ?
C82 O81 C85 C84 24.1(7) . . . . ?
Li1 O81 C85 C84 -147.3(6) . . . . ?
C83 C84 C85 O81 -13.5(8) . . . . ?
C95 O91 C92 C93 3.3(9) . . . . ?
Li1 O91 C92 C93 -176.0(7) . . . . ?
O91 C92 C93 C94 -22.3(8) . . . . ?
C92 C93 C94 C95 31.7(8) . . . . ?
C92 O91 C95 C94 17.5(8) . . . . ?
Li1 O91 C95 C94 -163.2(7) . . . . ?
C93 C94 C95 O91 -30.7(8) . . . . ?

_refine_diff_density_max         0.718
_refine_diff_density_min         -0.481
_refine_diff_density_rms         0.099

####################################################################### 
# 
# 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_wa940
_database_code_depnum_ccdc_archive 'CCDC 1903405'
loop_
_audit_author_name
_audit_author_address
'Michael Bolte'
;Goethe University Frankfurt
Germany
;
_audit_update_record             
;
2019-03-15 deposited with the CCDC.	2019-04-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C33 H23 B O, C H Cl3'
_chemical_formula_sum            'C34 H24 B Cl3 O'
_chemical_formula_weight         565.69

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'
Cl Cl 0.1484 0.1585 '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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.0838(15)
_cell_length_b                   11.5129(14)
_cell_length_c                   12.6492(17)
_cell_angle_alpha                114.953(9)
_cell_angle_beta                 98.468(11)
_cell_angle_gamma                98.014(10)
_cell_volume                     1410.5(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    3011
_cell_measurement_theta_min      3.3
_cell_measurement_theta_max      25.6

_exptl_crystal_description       plate
_exptl_crystal_colour            'brown yellow'
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             584
_exptl_absorpt_coefficient_mu    0.352
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9267
_exptl_absorpt_correction_T_max  0.9792
_exptl_absorpt_process_details   'MULABS (Spek, 2003; Blessing, 1995)'

_exptl_special_details           
;
 ;
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10209
_diffrn_reflns_av_R_equivalents  0.1005
_diffrn_reflns_av_sigmaI/netI    0.1791
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.28
_diffrn_reflns_theta_max         25.02
_reflns_number_total             4917
_reflns_number_gt                1856
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'X-Area (Stoe & Cie, 2001)'
_computing_cell_refinement       'X-Area (Stoe & Cie, 2001)'
_computing_data_reduction        'X-Area (Stoe & Cie, 2001)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008) '
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008) '
_computing_molecular_graphics    'XP in SHELXTL-Plus (Sheldrick, 1991)'
_computing_publication_material  SHELXL97

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0600P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4917
_refine_ls_number_parameters     355
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2127
_refine_ls_R_factor_gt           0.0966
_refine_ls_wR_factor_ref         0.2301
_refine_ls_wR_factor_gt          0.1969
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.3311(4) 0.6869(4) 0.7731(4) 0.0349(11) Uani 1 1 d . . .
B1 B 0.2817(7) 0.5563(7) 0.6970(7) 0.0345(18) Uani 1 1 d . . .
C1 C 0.2967(6) 0.5042(6) 0.5659(6) 0.0332(16) Uani 1 1 d . . .
C2 C 0.3644(6) 0.5937(6) 0.5339(6) 0.0318(15) Uani 1 1 d . . .
C3 C 0.3816(6) 0.5500(6) 0.4139(5) 0.0334(15) Uani 1 1 d . . .
H3 H 0.4254 0.6085 0.3901 0.040 Uiso 1 1 calc R . .
C4 C 0.3329(6) 0.4221(7) 0.3362(6) 0.0358(16) Uani 1 1 d . . .
C5 C 0.2653(6) 0.3337(6) 0.3694(6) 0.0370(17) Uani 1 1 d . . .
C6 C 0.2444(6) 0.3691(6) 0.4788(6) 0.0370(17) Uani 1 1 d . . .
H6 H 0.1974 0.3085 0.4984 0.044 Uiso 1 1 calc R . .
C11 C 0.2458(6) 0.2244(7) 0.2400(6) 0.0388(17) Uani 1 1 d . . .
C12 C 0.3117(6) 0.3137(6) 0.2082(6) 0.0389(17) Uani 1 1 d . . .
C13 C 0.3322(6) 0.2794(7) 0.0961(6) 0.0398(17) Uani 1 1 d . . .
H13 H 0.3752 0.3406 0.0747 0.048 Uiso 1 1 calc R . .
C14 C 0.2835(7) 0.1441(7) 0.0139(6) 0.0476(19) Uani 1 1 d . . .
H14 H 0.2993 0.1126 -0.0641 0.057 Uiso 1 1 calc R . .
C15 C 0.2160(8) 0.0592(8) 0.0421(7) 0.057(2) Uani 1 1 d . . .
H15 H 0.1790 -0.0275 -0.0189 0.068 Uiso 1 1 calc R . .
C16 C 0.1979(7) 0.0947(7) 0.1607(6) 0.049(2) Uani 1 1 d . . .
H16 H 0.1562 0.0333 0.1826 0.059 Uiso 1 1 calc R . .
C21 C 0.3962(6) 0.7712(6) 0.7389(6) 0.0353(16) Uani 1 1 d . . .
C22 C 0.4156(6) 0.7309(6) 0.6233(5) 0.0321(16) Uani 1 1 d . . .
C23 C 0.4846(6) 0.8270(6) 0.5983(6) 0.0334(16) Uani 1 1 d . . .
H23 H 0.5032 0.8039 0.5220 0.040 Uiso 1 1 calc R . .
C24 C 0.5232(6) 0.9527(6) 0.6872(6) 0.0357(16) Uani 1 1 d . . .
C25 C 0.5012(6) 0.9899(6) 0.8053(5) 0.0337(16) Uani 1 1 d . . .
C26 C 0.4392(6) 0.9024(6) 0.8339(6) 0.0391(17) Uani 1 1 d . . .
H26 H 0.4249 0.9260 0.9118 0.047 Uiso 1 1 calc R . .
C31 C 0.5708(6) 1.1279(6) 0.8422(6) 0.0329(15) Uani 1 1 d . . .
C32 C 0.5930(6) 1.0921(6) 0.7271(6) 0.0362(16) Uani 1 1 d . . .
C33 C 0.6542(6) 1.1813(7) 0.6976(7) 0.0461(19) Uani 1 1 d . . .
H33 H 0.6677 1.1576 0.6194 0.055 Uiso 1 1 calc R . .
C34 C 0.6965(6) 1.3120(7) 0.7911(6) 0.0431(18) Uani 1 1 d . . .
H34 H 0.7393 1.3783 0.7753 0.052 Uiso 1 1 calc R . .
C35 C 0.6768(6) 1.3443(7) 0.9037(6) 0.0409(17) Uani 1 1 d . . .
H35 H 0.7080 1.4326 0.9638 0.049 Uiso 1 1 calc R . .
C36 C 0.6135(6) 1.2545(7) 0.9340(6) 0.0419(18) Uani 1 1 d . . .
H36 H 0.6003 1.2782 1.0123 0.050 Uiso 1 1 calc R . .
C41 C 0.2081(6) 0.4772(6) 0.7515(5) 0.0298(15) Uani 1 1 d . . .
C42 C 0.2542(6) 0.3778(6) 0.7707(6) 0.0365(16) Uani 1 1 d . . .
C43 C 0.1873(6) 0.3083(6) 0.8197(6) 0.0390(16) Uani 1 1 d . . .
H43 H 0.2188 0.2409 0.8314 0.047 Uiso 1 1 calc R . .
C44 C 0.0765(6) 0.3356(6) 0.8514(5) 0.0327(15) Uani 1 1 d . . .
C45 C 0.0329(6) 0.4379(6) 0.8360(6) 0.0341(16) Uani 1 1 d . . .
H45 H -0.0401 0.4613 0.8621 0.041 Uiso 1 1 calc R . .
C46 C 0.0939(6) 0.5048(6) 0.7838(6) 0.0351(16) Uani 1 1 d . . .
C47 C 0.3782(7) 0.3490(8) 0.7442(8) 0.058(2) Uani 1 1 d . . .
H47A H 0.3700 0.3059 0.6573 0.088 Uiso 1 1 calc R . .
H47B H 0.4031 0.2909 0.7778 0.088 Uiso 1 1 calc R . .
H47C H 0.4419 0.4314 0.7803 0.088 Uiso 1 1 calc R . .
C48 C 0.0030(7) 0.2578(7) 0.9026(7) 0.055(2) Uani 1 1 d . . .
H48A H -0.0468 0.3120 0.9526 0.083 Uiso 1 1 calc R . .
H48B H 0.0614 0.2330 0.9512 0.083 Uiso 1 1 calc R . .
H48C H -0.0527 0.1783 0.8368 0.083 Uiso 1 1 calc R . .
C49 C 0.0408(7) 0.6109(8) 0.7658(8) 0.056(2) Uani 1 1 d . . .
H49A H -0.0462 0.6022 0.7738 0.083 Uiso 1 1 calc R . .
H49B H 0.0437 0.6017 0.6857 0.083 Uiso 1 1 calc R . .
H49C H 0.0904 0.6974 0.8263 0.083 Uiso 1 1 calc R . .
C1L C 0.1580(14) 0.8826(10) 0.5911(11) 0.118(5) Uani 1 1 d . . .
H1L H 0.2372 0.8679 0.6276 0.141 Uiso 1 1 calc R . .
Cl1 Cl 0.1987(5) 1.0164(3) 0.5614(5) 0.206(3) Uani 1 1 d . . .
Cl2 Cl 0.0639(4) 0.9119(3) 0.6925(3) 0.1401(16) Uani 1 1 d . . .
Cl3 Cl 0.0922(3) 0.7467(3) 0.4627(3) 0.1383(17) 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 B1 1.371(9) . ?
O1 C21 1.379(8) . ?
B1 C1 1.551(10) . ?
B1 C41 1.569(10) . ?
C1 C2 1.419(9) . ?
C1 C6 1.443(9) . ?
C2 C3 1.436(8) . ?
C2 C22 1.467(8) . ?
C3 C4 1.351(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.419(10) . ?
C4 C12 1.529(8) . ?
C5 C6 1.334(9) . ?
C5 C11 1.546(9) . ?
C6 H6 0.9500 . ?
C11 C16 1.370(9) . ?
C11 C12 1.406(10) . ?
C12 C13 1.366(9) . ?
C13 C14 1.426(10) . ?
C13 H13 0.9500 . ?
C14 C15 1.347(11) . ?
C14 H14 0.9500 . ?
C15 C16 1.432(10) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C21 C22 1.395(8) . ?
C21 C26 1.433(9) . ?
C22 C23 1.428(9) . ?
C23 C24 1.361(9) . ?
C23 H23 0.9500 . ?
C24 C25 1.439(9) . ?
C24 C32 1.512(9) . ?
C25 C26 1.343(9) . ?
C25 C31 1.504(9) . ?
C26 H26 0.9500 . ?
C31 C36 1.384(9) . ?
C31 C32 1.406(9) . ?
C32 C33 1.363(9) . ?
C33 C34 1.422(10) . ?
C33 H33 0.9500 . ?
C34 C35 1.371(9) . ?
C34 H34 0.9500 . ?
C35 C36 1.386(10) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C41 C42 1.411(9) . ?
C41 C46 1.422(8) . ?
C42 C43 1.401(9) . ?
C42 C47 1.511(9) . ?
C43 C44 1.384(9) . ?
C43 H43 0.9500 . ?
C44 C45 1.408(9) . ?
C44 C48 1.525(9) . ?
C45 C46 1.380(9) . ?
C45 H45 0.9500 . ?
C46 C49 1.512(10) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C1L Cl3 1.676(12) . ?
C1L Cl2 1.724(11) . ?
C1L Cl1 1.751(12) . ?
C1L H1L 1.0000 . ?

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
B1 O1 C21 122.8(5) . . ?
O1 B1 C1 117.8(6) . . ?
O1 B1 C41 115.3(6) . . ?
C1 B1 C41 126.8(6) . . ?
C2 C1 C6 120.6(6) . . ?
C2 C1 B1 117.8(6) . . ?
C6 C1 B1 121.5(6) . . ?
C1 C2 C3 120.0(6) . . ?
C1 C2 C22 119.9(5) . . ?
C3 C2 C22 120.1(6) . . ?
C4 C3 C2 117.1(6) . . ?
C4 C3 H3 121.4 . . ?
C2 C3 H3 121.4 . . ?
C3 C4 C5 122.3(6) . . ?
C3 C4 C12 146.7(6) . . ?
C5 C4 C12 90.9(5) . . ?
C6 C5 C4 123.2(6) . . ?
C6 C5 C11 148.2(7) . . ?
C4 C5 C11 88.6(5) . . ?
C5 C6 C1 116.7(6) . . ?
C5 C6 H6 121.7 . . ?
C1 C6 H6 121.7 . . ?
C16 C11 C12 122.5(6) . . ?
C16 C11 C5 146.8(7) . . ?
C12 C11 C5 90.7(5) . . ?
C13 C12 C11 123.2(6) . . ?
C13 C12 C4 147.0(7) . . ?
C11 C12 C4 89.8(5) . . ?
C12 C13 C14 114.4(7) . . ?
C12 C13 H13 122.8 . . ?
C14 C13 H13 122.8 . . ?
C15 C14 C13 122.8(7) . . ?
C15 C14 H14 118.6 . . ?
C13 C14 H14 118.6 . . ?
C14 C15 C16 122.4(7) . . ?
C14 C15 H15 118.8 . . ?
C16 C15 H15 118.8 . . ?
C11 C16 C15 114.5(7) . . ?
C11 C16 H16 122.7 . . ?
C15 C16 H16 122.7 . . ?
O1 C21 C22 122.6(6) . . ?
O1 C21 C26 112.7(5) . . ?
C22 C21 C26 124.7(6) . . ?
C21 C22 C23 117.6(6) . . ?
C21 C22 C2 119.0(6) . . ?
C23 C22 C2 123.3(5) . . ?
C24 C23 C22 118.0(6) . . ?
C24 C23 H23 121.0 . . ?
C22 C23 H23 121.0 . . ?
C23 C24 C25 122.4(6) . . ?
C23 C24 C32 147.7(6) . . ?
C25 C24 C32 89.8(5) . . ?
C26 C25 C24 121.7(6) . . ?
C26 C25 C31 149.3(6) . . ?
C24 C25 C31 89.0(5) . . ?
C25 C26 C21 115.4(6) . . ?
C25 C26 H26 122.3 . . ?
C21 C26 H26 122.3 . . ?
C36 C31 C32 122.3(6) . . ?
C36 C31 C25 146.3(6) . . ?
C32 C31 C25 91.4(5) . . ?
C33 C32 C31 122.0(6) . . ?
C33 C32 C24 148.0(6) . . ?
C31 C32 C24 89.9(5) . . ?
C32 C33 C34 115.8(6) . . ?
C32 C33 H33 122.1 . . ?
C34 C33 H33 122.1 . . ?
C35 C34 C33 121.3(7) . . ?
C35 C34 H34 119.3 . . ?
C33 C34 H34 119.3 . . ?
C34 C35 C36 123.2(7) . . ?
C34 C35 H35 118.4 . . ?
C36 C35 H35 118.4 . . ?
C31 C36 C35 115.3(6) . . ?
C31 C36 H36 122.4 . . ?
C35 C36 H36 122.4 . . ?
C42 C41 C46 118.5(5) . . ?
C42 C41 B1 120.7(6) . . ?
C46 C41 B1 120.8(6) . . ?
C43 C42 C41 120.0(6) . . ?
C43 C42 C47 119.1(7) . . ?
C41 C42 C47 120.8(6) . . ?
C44 C43 C42 121.4(7) . . ?
C44 C43 H43 119.3 . . ?
C42 C43 H43 119.3 . . ?
C43 C44 C45 118.4(6) . . ?
C43 C44 C48 121.1(6) . . ?
C45 C44 C48 120.4(6) . . ?
C46 C45 C44 121.5(6) . . ?
C46 C45 H45 119.2 . . ?
C44 C45 H45 119.2 . . ?
C45 C46 C41 120.0(6) . . ?
C45 C46 C49 119.3(6) . . ?
C41 C46 C49 120.6(5) . . ?
C42 C47 H47A 109.5 . . ?
C42 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C42 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C44 C48 H48A 109.5 . . ?
C44 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C44 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C46 C49 H49A 109.5 . . ?
C46 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C46 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
Cl3 C1L Cl2 111.9(8) . . ?
Cl3 C1L Cl1 109.9(7) . . ?
Cl2 C1L Cl1 112.4(6) . . ?
Cl3 C1L H1L 107.4 . . ?
Cl2 C1L H1L 107.4 . . ?
Cl1 C1L H1L 107.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C21 O1 B1 C1 -2.1(10) . . . . ?
C21 O1 B1 C41 -178.6(6) . . . . ?
O1 B1 C1 C2 2.1(10) . . . . ?
C41 B1 C1 C2 178.1(7) . . . . ?
O1 B1 C1 C6 -178.1(6) . . . . ?
C41 B1 C1 C6 -2.1(11) . . . . ?
C6 C1 C2 C3 -0.2(10) . . . . ?
B1 C1 C2 C3 179.6(7) . . . . ?
C6 C1 C2 C22 179.3(7) . . . . ?
B1 C1 C2 C22 -1.0(9) . . . . ?
C1 C2 C3 C4 -1.0(10) . . . . ?
C22 C2 C3 C4 179.5(6) . . . . ?
C2 C3 C4 C5 1.1(10) . . . . ?
C2 C3 C4 C12 178.3(9) . . . . ?
C3 C4 C5 C6 0.1(11) . . . . ?
C12 C4 C5 C6 -178.4(7) . . . . ?
C3 C4 C5 C11 179.1(6) . . . . ?
C12 C4 C5 C11 0.6(5) . . . . ?
C4 C5 C6 C1 -1.3(11) . . . . ?
C11 C5 C6 C1 -179.4(10) . . . . ?
C2 C1 C6 C5 1.3(10) . . . . ?
B1 C1 C6 C5 -178.4(7) . . . . ?
C6 C5 C11 C16 -4(2) . . . . ?
C4 C5 C11 C16 177.6(11) . . . . ?
C6 C5 C11 C12 177.8(12) . . . . ?
C4 C5 C11 C12 -0.7(6) . . . . ?
C16 C11 C12 C13 0.8(11) . . . . ?
C5 C11 C12 C13 179.7(7) . . . . ?
C16 C11 C12 C4 -178.3(7) . . . . ?
C5 C11 C12 C4 0.6(5) . . . . ?
C3 C4 C12 C13 3(2) . . . . ?
C5 C4 C12 C13 -179.2(12) . . . . ?
C3 C4 C12 C11 -178.4(11) . . . . ?
C5 C4 C12 C11 -0.7(6) . . . . ?
C11 C12 C13 C14 -1.3(10) . . . . ?
C4 C12 C13 C14 176.9(10) . . . . ?
C12 C13 C14 C15 4.1(11) . . . . ?
C13 C14 C15 C16 -6.3(13) . . . . ?
C12 C11 C16 C15 -2.5(11) . . . . ?
C5 C11 C16 C15 179.6(10) . . . . ?
C14 C15 C16 C11 5.2(12) . . . . ?
B1 O1 C21 C22 0.9(10) . . . . ?
B1 O1 C21 C26 -179.7(7) . . . . ?
O1 C21 C22 C23 -179.8(6) . . . . ?
C26 C21 C22 C23 0.8(11) . . . . ?
O1 C21 C22 C2 0.4(10) . . . . ?
C26 C21 C22 C2 -179.0(7) . . . . ?
C1 C2 C22 C21 -0.2(10) . . . . ?
C3 C2 C22 C21 179.2(7) . . . . ?
C1 C2 C22 C23 180.0(7) . . . . ?
C3 C2 C22 C23 -0.6(10) . . . . ?
C21 C22 C23 C24 -2.4(9) . . . . ?
C2 C22 C23 C24 177.4(7) . . . . ?
C22 C23 C24 C25 2.6(10) . . . . ?
C22 C23 C24 C32 178.6(10) . . . . ?
C23 C24 C25 C26 -1.2(11) . . . . ?
C32 C24 C25 C26 -179.0(7) . . . . ?
C23 C24 C25 C31 178.0(6) . . . . ?
C32 C24 C25 C31 0.1(5) . . . . ?
C24 C25 C26 C21 -0.5(10) . . . . ?
C31 C25 C26 C21 -178.9(10) . . . . ?
O1 C21 C26 C25 -178.8(6) . . . . ?
C22 C21 C26 C25 0.6(11) . . . . ?
C26 C25 C31 C36 -1(2) . . . . ?
C24 C25 C31 C36 -179.6(11) . . . . ?
C26 C25 C31 C32 178.4(13) . . . . ?
C24 C25 C31 C32 -0.2(6) . . . . ?
C36 C31 C32 C33 -2.3(11) . . . . ?
C25 C31 C32 C33 178.0(7) . . . . ?
C36 C31 C32 C24 179.8(7) . . . . ?
C25 C31 C32 C24 0.1(5) . . . . ?
C23 C24 C32 C33 7(2) . . . . ?
C25 C24 C32 C33 -176.7(12) . . . . ?
C23 C24 C32 C31 -176.8(11) . . . . ?
C25 C24 C32 C31 -0.2(6) . . . . ?
C31 C32 C33 C34 1.3(11) . . . . ?
C24 C32 C33 C34 177.2(10) . . . . ?
C32 C33 C34 C35 0.4(11) . . . . ?
C33 C34 C35 C36 -1.1(11) . . . . ?
C32 C31 C36 C35 1.5(10) . . . . ?
C25 C31 C36 C35 -179.1(9) . . . . ?
C34 C35 C36 C31 0.1(11) . . . . ?
O1 B1 C41 C42 -112.9(7) . . . . ?
C1 B1 C41 C42 71.0(10) . . . . ?
O1 B1 C41 C46 66.6(9) . . . . ?
C1 B1 C41 C46 -109.5(8) . . . . ?
C46 C41 C42 C43 0.4(9) . . . . ?
B1 C41 C42 C43 179.9(6) . . . . ?
C46 C41 C42 C47 -176.8(6) . . . . ?
B1 C41 C42 C47 2.7(9) . . . . ?
C41 C42 C43 C44 -0.7(10) . . . . ?
C47 C42 C43 C44 176.6(6) . . . . ?
C42 C43 C44 C45 -1.5(9) . . . . ?
C42 C43 C44 C48 178.9(7) . . . . ?
C43 C44 C45 C46 4.0(9) . . . . ?
C48 C44 C45 C46 -176.3(6) . . . . ?
C44 C45 C46 C41 -4.3(9) . . . . ?
C44 C45 C46 C49 178.1(6) . . . . ?
C42 C41 C46 C45 2.0(9) . . . . ?
B1 C41 C46 C45 -177.5(6) . . . . ?
C42 C41 C46 C49 179.6(7) . . . . ?
B1 C41 C46 C49 0.2(9) . . . . ?

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         0.969
_refine_diff_density_min         -0.722
_refine_diff_density_rms         0.082
