# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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. 
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#######################################################################

data_wa2120
_database_code_depnum_ccdc_archive 'CCDC 1819687'
_audit_update_record             
;
2018-01-26 deposited with the CCDC.
2018-03-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C41 H51 B2, C16 H32 Li O4'
_chemical_formula_sum            'C57 H83 B2 Li O4'
_chemical_formula_weight         860.79

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           56
_space_group_name_H-M_alt        'P c c n'
_space_group_name_Hall           '-P 2ab 2ac'

_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+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, z-1/2'

_cell_length_a                   21.5605(15)
_cell_length_b                   26.1802(19)
_cell_length_c                   19.2608(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10871.9(13)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    11310
_cell_measurement_theta_min      2.11
_cell_measurement_theta_max      25.27

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.052
_exptl_crystal_F_000             3760
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.063
_shelx_estimated_absorpt_T_min   0.983
_shelx_estimated_absorpt_T_max   0.993
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.722
_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            42030
_diffrn_reflns_av_unetI/netI     0.1549
_diffrn_reflns_av_R_equivalents  0.1664
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.105
_diffrn_reflns_theta_max         25.307
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9821
_reflns_number_gt                4048
_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-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP in SHELXTL-Plus (Sheldrick, 2008)'
_computing_publication_material  SHELXL
_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)+(0.0684P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9821
_refine_ls_number_parameters     681
_refine_ls_number_restraints     190
_refine_ls_R_factor_all          0.2038
_refine_ls_R_factor_gt           0.0860
_refine_ls_wR_factor_ref         0.2033
_refine_ls_wR_factor_gt          0.1598
_refine_ls_goodness_of_fit_ref   0.946
_refine_ls_restrained_S_all      0.972
_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 0.5763(2) 0.48662(15) 0.7417(2) 0.0349(11) Uani 1 1 d . . . . .
B2 B 0.6107(2) 0.46980(16) 0.8339(2) 0.0369(11) Uani 1 1 d . . . . .
H1 H 0.6285(19) 0.4702(13) 0.7713(19) 0.051(11) Uiso 1 1 d . . . . .
C1 C 0.54185(19) 0.48533(16) 0.8151(2) 0.0358(9) Uani 1 1 d . . . . .
H1A H 0.5106(19) 0.4597(14) 0.8190(19) 0.043 Uiso 1 1 d . U . . .
H1B H 0.5303(18) 0.5174(14) 0.8327(19) 0.043 Uiso 1 1 d . U . . .
C21 C 0.55829(19) 0.44723(14) 0.68039(19) 0.0369(9) Uani 1 1 d . . . . .
C22 C 0.56636(19) 0.47237(14) 0.61629(19) 0.0405(10) Uani 1 1 d . . . . .
C23 C 0.5498(2) 0.44941(15) 0.5540(2) 0.0535(13) Uani 1 1 d . . . . .
H23 H 0.556332 0.466727 0.511285 0.064 Uiso 1 1 calc R U . . .
C24 C 0.5235(2) 0.40078(16) 0.5546(2) 0.0558(13) Uani 1 1 d . . . . .
H24 H 0.512306 0.385105 0.511901 0.067 Uiso 1 1 calc R U . . .
C25 C 0.5133(2) 0.37482(15) 0.6164(2) 0.0474(11) Uani 1 1 d . . . . .
C26 C 0.53057(19) 0.39918(14) 0.67858(19) 0.0390(10) Uani 1 1 d . . . . .
H26 H 0.522995 0.382089 0.721262 0.047 Uiso 1 1 calc R U . . .
C27 C 0.4826(2) 0.32139(16) 0.6171(2) 0.0544(12) Uani 1 1 d . . . . .
C28 C 0.4809(19) 0.3008(13) 0.6944(18) 0.112(12) Uani 0.207(9) 1 d . U P A 1
H28A H 0.457869 0.324840 0.723639 0.168 Uiso 0.207(9) 1 calc R U P A 1
H28B H 0.460474 0.267383 0.695428 0.168 Uiso 0.207(9) 1 calc R U P A 1
H28C H 0.523396 0.297451 0.711925 0.168 Uiso 0.207(9) 1 calc R U P A 1
C29 C 0.5160(16) 0.2887(10) 0.5675(15) 0.079(9) Uani 0.207(9) 1 d . U P A 1
H29A H 0.558386 0.282969 0.584148 0.118 Uiso 0.207(9) 1 calc R U P A 1
H29B H 0.494531 0.255852 0.563273 0.118 Uiso 0.207(9) 1 calc R U P A 1
H29C H 0.517333 0.305501 0.522069 0.118 Uiso 0.207(9) 1 calc R U P A 1
C30 C 0.4187(17) 0.3293(12) 0.590(2) 0.108(12) Uani 0.207(9) 1 d . U P A 1
H30A H 0.395480 0.350984 0.622599 0.163 Uiso 0.207(9) 1 calc R U P A 1
H30B H 0.420604 0.345811 0.544733 0.163 Uiso 0.207(9) 1 calc R U P A 1
H30C H 0.397802 0.296162 0.585937 0.163 Uiso 0.207(9) 1 calc R U P A 1
C28' C 0.5236(3) 0.2826(2) 0.6536(4) 0.066(2) Uani 0.793(9) 1 d . U P A 2
H28D H 0.563457 0.280168 0.629384 0.098 Uiso 0.793(9) 1 calc R U P A 2
H28E H 0.530589 0.293400 0.701678 0.098 Uiso 0.793(9) 1 calc R U P A 2
H28F H 0.503177 0.249135 0.653284 0.098 Uiso 0.793(9) 1 calc R U P A 2
C29' C 0.4694(4) 0.3010(2) 0.5427(3) 0.076(2) Uani 0.793(9) 1 d . U P A 2
H29D H 0.442926 0.325378 0.517876 0.115 Uiso 0.793(9) 1 calc R U P A 2
H29E H 0.508616 0.296919 0.517650 0.115 Uiso 0.793(9) 1 calc R U P A 2
H29F H 0.448257 0.267954 0.545725 0.115 Uiso 0.793(9) 1 calc R U P A 2
C30' C 0.4209(3) 0.3247(2) 0.6554(4) 0.079(2) Uani 0.793(9) 1 d . U P A 2
H30D H 0.394051 0.349614 0.632262 0.119 Uiso 0.793(9) 1 calc R U P A 2
H30E H 0.400771 0.291094 0.655061 0.119 Uiso 0.793(9) 1 calc R U P A 2
H30F H 0.428183 0.335359 0.703455 0.119 Uiso 0.793(9) 1 calc R U P A 2
C11 C 0.59530(18) 0.53668(13) 0.69667(19) 0.0340(9) Uani 1 1 d . . . . .
C12 C 0.59099(19) 0.52443(14) 0.62564(19) 0.0383(10) Uani 1 1 d . . . . .
C13 C 0.6056(2) 0.56035(15) 0.5747(2) 0.0504(12) Uani 1 1 d . . . . .
H13 H 0.603774 0.551342 0.527004 0.060 Uiso 1 1 calc R U . . .
C14 C 0.6229(2) 0.60923(15) 0.5942(2) 0.0506(12) Uani 1 1 d . . . . .
H14 H 0.632421 0.633556 0.559249 0.061 Uiso 1 1 calc R U . . .
C15 C 0.6266(2) 0.62365(15) 0.6631(2) 0.0463(11) Uani 1 1 d . . . . .
C16 C 0.61266(19) 0.58644(14) 0.7140(2) 0.0406(10) Uani 1 1 d . . . . .
H16 H 0.615182 0.595623 0.761653 0.049 Uiso 1 1 calc R U . . .
C17 C 0.6421(2) 0.67834(15) 0.6856(2) 0.0580(13) Uani 1 1 d . . . . .
C18 C 0.5890(3) 0.69924(17) 0.7306(3) 0.0845(18) Uani 1 1 d . . . . .
H18A H 0.550498 0.699385 0.703576 0.127 Uiso 1 1 calc R U . . .
H18B H 0.583831 0.677507 0.771598 0.127 Uiso 1 1 calc R U . . .
H18C H 0.598880 0.734144 0.745267 0.127 Uiso 1 1 calc R U . . .
C19 C 0.6500(3) 0.71514(18) 0.6238(3) 0.102(2) Uani 1 1 d . . . . .
H19A H 0.611697 0.715775 0.596436 0.153 Uiso 1 1 calc R U . . .
H19B H 0.658914 0.749550 0.641183 0.153 Uiso 1 1 calc R U . . .
H19C H 0.684393 0.703507 0.594564 0.153 Uiso 1 1 calc R U . . .
C20 C 0.7023(3) 0.67802(19) 0.7274(3) 0.0842(18) Uani 1 1 d . . . . .
H20A H 0.712381 0.712930 0.741855 0.126 Uiso 1 1 calc R U . . .
H20B H 0.697145 0.656413 0.768525 0.126 Uiso 1 1 calc R U . . .
H20C H 0.735986 0.664504 0.698581 0.126 Uiso 1 1 calc R U . . .
C41 C 0.63557(18) 0.41394(14) 0.85866(18) 0.0349(9) Uani 1 1 d . . . . .
C42 C 0.68672(19) 0.42097(14) 0.90091(19) 0.0388(10) Uani 1 1 d . . . . .
C43 C 0.7169(2) 0.37933(15) 0.9305(2) 0.0516(12) Uani 1 1 d . . . . .
H43 H 0.753333 0.384309 0.957351 0.062 Uiso 1 1 calc R U . . .
C44 C 0.6936(2) 0.33091(15) 0.9207(2) 0.0511(12) Uani 1 1 d . . . . .
H44 H 0.714444 0.302822 0.941542 0.061 Uiso 1 1 calc R U . . .
C45 C 0.6409(2) 0.32180(14) 0.8816(2) 0.0409(10) Uani 1 1 d . . . . .
C46 C 0.6137(2) 0.36421(14) 0.84934(19) 0.0414(10) Uani 1 1 d . . . . .
H46 H 0.578974 0.358902 0.819892 0.050 Uiso 1 1 calc R U . . .
C47 C 0.6139(2) 0.26770(14) 0.8737(2) 0.0531(12) Uani 1 1 d . . . . .
C48 C 0.6353(3) 0.24537(19) 0.8051(3) 0.0881(19) Uani 1 1 d . . . . .
H48A H 0.680762 0.244593 0.803891 0.132 Uiso 1 1 calc R U . . .
H48B H 0.619193 0.210557 0.800230 0.132 Uiso 1 1 calc R U . . .
H48C H 0.619899 0.266528 0.766838 0.132 Uiso 1 1 calc R U . . .
C49 C 0.5431(3) 0.26908(16) 0.8761(3) 0.0687(15) Uani 1 1 d . . . . .
H49A H 0.529503 0.283536 0.920485 0.103 Uiso 1 1 calc R U . . .
H49B H 0.527467 0.290276 0.837935 0.103 Uiso 1 1 calc R U . . .
H49C H 0.526761 0.234306 0.871328 0.103 Uiso 1 1 calc R U . . .
C50 C 0.6347(3) 0.23238(16) 0.9337(3) 0.0823(18) Uani 1 1 d . . . . .
H50A H 0.620811 0.246771 0.978037 0.123 Uiso 1 1 calc R U . . .
H50B H 0.616329 0.198432 0.927427 0.123 Uiso 1 1 calc R U . . .
H50C H 0.679974 0.229550 0.933657 0.123 Uiso 1 1 calc R U . . .
C31 C 0.65587(18) 0.50632(13) 0.87856(19) 0.0339(9) Uani 1 1 d . . . . .
C32 C 0.69975(19) 0.47588(14) 0.9131(2) 0.0407(10) Uani 1 1 d . . . . .
C33 C 0.7428(2) 0.49782(16) 0.9574(2) 0.0534(12) Uani 1 1 d . . . . .
H33 H 0.773583 0.477118 0.978650 0.064 Uiso 1 1 calc R U . . .
C34 C 0.7411(3) 0.54972(16) 0.9710(2) 0.0583(13) Uani 1 1 d . . . . .
H34 H 0.771484 0.564363 1.000686 0.070 Uiso 1 1 calc R U . . .
C35 C 0.6957(2) 0.58078(15) 0.9419(2) 0.0465(11) Uani 1 1 d . . . . .
C36 C 0.65414(19) 0.55839(14) 0.89523(19) 0.0395(10) Uani 1 1 d . . . . .
H36 H 0.623525 0.579298 0.874000 0.047 Uiso 1 1 calc R U . . .
C37 C 0.6939(3) 0.63761(17) 0.9628(3) 0.0673(15) Uani 1 1 d . . . . .
C38 C 0.7543(3) 0.66342(17) 0.9396(3) 0.0828(18) Uani 1 1 d . . . . .
H38A H 0.789702 0.645867 0.960850 0.124 Uiso 1 1 calc R U . . .
H38B H 0.757797 0.661615 0.888949 0.124 Uiso 1 1 calc R U . . .
H38C H 0.754053 0.699264 0.954272 0.124 Uiso 1 1 calc R U . . .
C39 C 0.6404(3) 0.66608(18) 0.9286(3) 0.093(2) Uani 1 1 d . . . . .
H39A H 0.644095 0.663516 0.878017 0.140 Uiso 1 1 calc R U . . .
H39B H 0.600953 0.650924 0.943427 0.140 Uiso 1 1 calc R U . . .
H39C H 0.641552 0.702091 0.942407 0.140 Uiso 1 1 calc R U . . .
C40 C 0.6882(4) 0.6416(2) 1.0417(3) 0.113(3) Uani 1 1 d . . . . .
H40A H 0.722629 0.623254 1.063633 0.170 Uiso 1 1 calc R U . . .
H40B H 0.689371 0.677578 1.055563 0.170 Uiso 1 1 calc R U . . .
H40C H 0.648771 0.626410 1.056582 0.170 Uiso 1 1 calc R U . . .
Li1 Li 0.6571(4) 0.4305(3) 0.1783(4) 0.061(2) Uani 1 1 d . . . . .
O81 O 0.67931(17) 0.50041(13) 0.1853(2) 0.0813(11) Uani 1 1 d . . . . .
C82 C 0.6255(12) 0.5354(10) 0.2272(18) 0.095(8) Uani 0.34(2) 1 d . U P B 1
H82A H 0.611089 0.563991 0.197677 0.115 Uiso 0.34(2) 1 calc R U P B 1
H82B H 0.589293 0.514008 0.239733 0.115 Uiso 0.34(2) 1 calc R U P B 1
C83 C 0.6548(18) 0.5540(15) 0.287(2) 0.163(15) Uani 0.34(2) 1 d . U P B 1
H83A H 0.639447 0.588607 0.299071 0.196 Uiso 0.34(2) 1 calc R U P B 1
H83B H 0.647588 0.531015 0.327159 0.196 Uiso 0.34(2) 1 calc R U P B 1
C82' C 0.6358(5) 0.5373(4) 0.1807(10) 0.092(4) Uani 0.66(2) 1 d . U P B 2
H82C H 0.593888 0.523048 0.188759 0.111 Uiso 0.66(2) 1 calc R U P B 2
H82D H 0.636771 0.553656 0.134397 0.111 Uiso 0.66(2) 1 calc R U P B 2
C83' C 0.6525(6) 0.5751(5) 0.2366(9) 0.115(5) Uani 0.66(2) 1 d . U P B 2
H83C H 0.660586 0.609113 0.215984 0.138 Uiso 0.66(2) 1 calc R U P B 2
H83D H 0.618171 0.578321 0.270402 0.138 Uiso 0.66(2) 1 calc R U P B 2
C84 C 0.7097(5) 0.5552(3) 0.2717(5) 0.127(3) Uani 1 1 d . U . . .
H84A H 0.733590 0.546917 0.314095 0.152 Uiso 0.34(2) 1 calc R U P B 1
H84B H 0.719863 0.590976 0.259390 0.152 Uiso 0.34(2) 1 calc R U P B 1
H84C H 0.733590 0.546917 0.314095 0.152 Uiso 0.66(2) 1 calc R U P B 1
H84D H 0.719863 0.590976 0.259390 0.152 Uiso 0.66(2) 1 calc R U P B 1
C85 C 0.7340(3) 0.5223(2) 0.2151(4) 0.102(2) Uani 1 1 d . U . . .
H85A H 0.756977 0.542753 0.180302 0.122 Uiso 1 1 calc R U . . .
H85B H 0.761757 0.495474 0.233660 0.122 Uiso 1 1 calc R U . . .
O51 O 0.59615(19) 0.42145(14) 0.10687(18) 0.0846(12) Uani 1 1 d . . . . .
C52 C 0.5903(12) 0.3655(7) 0.0867(12) 0.087(7) Uani 0.368(19) 1 d D U P C 1
H52A H 0.622456 0.354877 0.053027 0.104 Uiso 0.368(19) 1 calc R U P C 1
H52B H 0.591019 0.342585 0.127600 0.104 Uiso 0.368(19) 1 calc R U P C 1
C53 C 0.5330(16) 0.3683(9) 0.057(2) 0.142(12) Uani 0.368(19) 1 d D U P C 1
H53A H 0.526705 0.337501 0.028249 0.170 Uiso 0.368(19) 1 calc R U P C 1
H53B H 0.501579 0.367358 0.094800 0.170 Uiso 0.368(19) 1 calc R U P C 1
C54 C 0.5224(10) 0.4093(9) 0.0183(12) 0.072(6) Uani 0.368(19) 1 d D U P C 1
H54A H 0.479223 0.421561 0.023590 0.086 Uiso 0.368(19) 1 calc R U P C 1
H54B H 0.530607 0.402231 -0.031378 0.086 Uiso 0.368(19) 1 calc R U P C 1
C52' C 0.5547(10) 0.3771(5) 0.1006(5) 0.104(5) Uani 0.632(19) 1 d D U P C 2
H52C H 0.516271 0.381625 0.127947 0.124 Uiso 0.632(19) 1 calc R U P C 2
H52D H 0.575575 0.345073 0.114739 0.124 Uiso 0.632(19) 1 calc R U P C 2
C53' C 0.5422(7) 0.3784(5) 0.0233(6) 0.104(5) Uani 0.632(19) 1 d D U P C 2
H53C H 0.505717 0.357330 0.010921 0.125 Uiso 0.632(19) 1 calc R U P C 2
H53D H 0.578617 0.366720 -0.003638 0.125 Uiso 0.632(19) 1 calc R U P C 2
C54' C 0.5296(6) 0.4350(5) 0.0120(5) 0.073(4) Uani 0.632(19) 1 d D U P C 2
H54C H 0.533904 0.444844 -0.037417 0.088 Uiso 0.632(19) 1 calc R U P C 2
H54D H 0.488170 0.445183 0.029215 0.088 Uiso 0.632(19) 1 calc R U P C 2
C55 C 0.5776(3) 0.4553(2) 0.0530(3) 0.0844(17) Uani 1 1 d D U . . .
H55A H 0.611462 0.463632 0.020263 0.101 Uiso 0.368(19) 1 calc R U P C 1
H55B H 0.557689 0.486854 0.070474 0.101 Uiso 0.368(19) 1 calc R U P C 1
H55C H 0.611462 0.463632 0.020263 0.101 Uiso 0.632(19) 1 calc R U P C 1
H55D H 0.557689 0.486854 0.070474 0.101 Uiso 0.632(19) 1 calc R U P C 1
O61 O 0.62045(15) 0.40638(12) 0.26349(16) 0.0661(9) Uani 1 1 d . . . . .
C62 C 0.5565(3) 0.4090(3) 0.2826(3) 0.0896(18) Uani 1 1 d . U . . .
H62A H 0.533315 0.380773 0.260328 0.108 Uiso 1 1 calc R U . . .
H62B H 0.538509 0.441756 0.266690 0.108 Uiso 1 1 calc R U . . .
C63 C 0.5516(4) 0.4050(3) 0.3584(3) 0.116(2) Uani 1 1 d . U . . .
H63A H 0.544006 0.369287 0.372932 0.139 Uiso 1 1 calc R U . . .
H63B H 0.517973 0.426996 0.376449 0.139 Uiso 1 1 calc R U . . .
C64 C 0.6154(3) 0.4237(2) 0.3832(3) 0.0882(18) Uani 1 1 d . U . . .
H64A H 0.616321 0.461349 0.387905 0.106 Uiso 1 1 calc R U . . .
H64B H 0.626869 0.407995 0.428167 0.106 Uiso 1 1 calc R U . . .
C65 C 0.6574(3) 0.40607(19) 0.3262(2) 0.0691(14) Uani 1 1 d . U . . .
H65A H 0.693340 0.429388 0.321523 0.083 Uiso 1 1 calc R U . . .
H65B H 0.673013 0.371229 0.336003 0.083 Uiso 1 1 calc R U . . .
O71 O 0.73119(19) 0.39208(13) 0.16844(19) 0.0835(12) Uani 1 1 d . . . . .
C72 C 0.7837(7) 0.4075(3) 0.1279(7) 0.066(4) Uani 0.512(16) 1 d D U P D 1
H72A H 0.813828 0.426718 0.156572 0.079 Uiso 0.512(16) 1 calc R U P D 1
H72B H 0.770677 0.429223 0.088362 0.079 Uiso 0.512(16) 1 calc R U P D 1
C72' C 0.7706(12) 0.4032(5) 0.1119(11) 0.196(16) Uani 0.488(16) 1 d D U P D 2
H72C H 0.795736 0.433976 0.121783 0.235 Uiso 0.488(16) 1 calc R U P D 2
H72D H 0.745925 0.409419 0.069378 0.235 Uiso 0.488(16) 1 calc R U P D 2
C73 C 0.8116(3) 0.3578(2) 0.1024(3) 0.108(2) Uani 1 1 d D U . . .
H73A H 0.784715 0.340602 0.067846 0.130 Uiso 0.512(16) 1 calc R U P D 1
H73B H 0.853587 0.362693 0.082637 0.130 Uiso 0.512(16) 1 calc R U P D 1
H73C H 0.784715 0.340602 0.067846 0.130 Uiso 0.488(16) 1 calc R U P D 1
H73D H 0.853587 0.362693 0.082637 0.130 Uiso 0.488(16) 1 calc R U P D 1
C74 C 0.8133(5) 0.3304(4) 0.1681(5) 0.072(4) Uani 0.512(16) 1 d D U P D 1
H74A H 0.848654 0.341398 0.197304 0.086 Uiso 0.512(16) 1 calc R U P D 1
H74B H 0.815368 0.292937 0.161060 0.086 Uiso 0.512(16) 1 calc R U P D 1
C74' C 0.7752(8) 0.3163(3) 0.1341(7) 0.104(6) Uani 0.488(16) 1 d D U P D 2
H74C H 0.801311 0.286636 0.146824 0.125 Uiso 0.488(16) 1 calc R U P D 2
H74D H 0.740592 0.305045 0.104023 0.125 Uiso 0.488(16) 1 calc R U P D 2
C75 C 0.7521(4) 0.3463(3) 0.1991(4) 0.168(4) Uani 1 1 d D U . . .
H75A H 0.721012 0.319080 0.191501 0.202 Uiso 0.512(16) 1 calc R U P D 1
H75B H 0.756908 0.351316 0.249728 0.202 Uiso 0.512(16) 1 calc R U P D 1
H75C H 0.718011 0.328101 0.222943 0.202 Uiso 0.488(16) 1 calc R U P D 2
H75D H 0.786218 0.352674 0.232371 0.202 Uiso 0.488(16) 1 calc R U P D 2


_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 1.598(6) . ?
B1 C21 1.615(6) . ?
B1 C11 1.624(5) . ?
B1 B2 1.974(6) . ?
B1 H1 1.33(4) . ?
B2 C1 1.581(6) . ?
B2 C31 1.613(6) . ?
B2 C41 1.629(6) . ?
B2 H1 1.27(4) . ?
C1 H1A 0.95(4) . ?
C1 H1B 0.94(4) . ?
C21 C26 1.393(5) . ?
C21 C22 1.410(5) . ?
C22 C23 1.389(5) . ?
C22 C12 1.474(5) . ?
C23 C24 1.394(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.389(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.406(5) . ?
C25 C27 1.548(6) . ?
C26 H26 0.9500 . ?
C27 C29 1.47(3) . ?
C27 C30 1.49(4) . ?
C27 C28' 1.519(7) . ?
C27 C30' 1.523(8) . ?
C27 C29' 1.555(8) . ?
C27 C28 1.58(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C28' H28D 0.9800 . ?
C28' H28E 0.9800 . ?
C28' H28F 0.9800 . ?
C29' H29D 0.9800 . ?
C29' H29E 0.9800 . ?
C29' H29F 0.9800 . ?
C30' H30D 0.9800 . ?
C30' H30E 0.9800 . ?
C30' H30F 0.9800 . ?
C11 C16 1.396(5) . ?
C11 C12 1.408(5) . ?
C12 C13 1.395(5) . ?
C13 C14 1.385(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.381(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.415(5) . ?
C15 C17 1.532(6) . ?
C16 H16 0.9500 . ?
C17 C20 1.527(7) . ?
C17 C18 1.536(7) . ?
C17 C19 1.540(6) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C41 C42 1.383(5) . ?
C41 C46 1.396(5) . ?
C42 C43 1.392(5) . ?
C42 C32 1.483(5) . ?
C43 C44 1.376(6) . ?
C43 H43 0.9500 . ?
C44 C45 1.385(6) . ?
C44 H44 0.9500 . ?
C45 C46 1.401(5) . ?
C45 C47 1.539(5) . ?
C46 H46 0.9500 . ?
C47 C48 1.517(6) . ?
C47 C49 1.528(7) . ?
C47 C50 1.547(6) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C31 C36 1.401(5) . ?
C31 C32 1.404(5) . ?
C32 C33 1.386(6) . ?
C33 C34 1.384(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.391(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.397(5) . ?
C35 C37 1.542(6) . ?
C36 H36 0.9500 . ?
C37 C39 1.524(7) . ?
C37 C40 1.530(7) . ?
C37 C38 1.533(7) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
Li1 O81 1.896(8) . ?
Li1 O71 1.897(9) . ?
Li1 O51 1.918(8) . ?
Li1 O61 1.928(9) . ?
O81 C82' 1.349(10) . ?
O81 C85 1.430(7) . ?
O81 C82 1.68(3) . ?
C82 C83 1.40(4) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 C84 1.22(3) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C82' C83' 1.505(17) . ?
C82' H82C 0.9900 . ?
C82' H82D 0.9900 . ?
C83' C84 1.500(16) . ?
C83' H83C 0.9900 . ?
C83' H83D 0.9900 . ?
C84 C85 1.485(10) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C84 H84C 0.9900 . ?
C84 H84D 0.9900 . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
O51 C55 1.422(6) . ?
O51 C52' 1.469(15) . ?
O51 C52 1.521(19) . ?
C52 C53 1.36(3) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.33(3) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.82(2) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C52' C53' 1.513(9) . ?
C52' H52C 0.9900 . ?
C52' H52D 0.9900 . ?
C53' C54' 1.522(9) . ?
C53' H53C 0.9900 . ?
C53' H53D 0.9900 . ?
C54' C55 1.405(13) . ?
C54' H54C 0.9900 . ?
C54' H54D 0.9900 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 H55C 0.9900 . ?
C55 H55D 0.9900 . ?
O61 C62 1.428(6) . ?
O61 C65 1.448(5) . ?
C62 C63 1.467(8) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.536(9) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C65 1.495(7) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
O71 C75 1.409(7) . ?
O71 C72' 1.412(13) . ?
O71 C72 1.434(10) . ?
C72 C73 1.517(8) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C72' C73 1.493(9) . ?
C72' H72C 0.9900 . ?
C72' H72D 0.9900 . ?
C73 C74 1.457(7) . ?
C73 C74' 1.472(8) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73 H73C 0.9900 . ?
C73 H73D 0.9900 . ?
C74 C75 1.507(8) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C74' C75 1.560(9) . ?
C74' H74C 0.9900 . ?
C74' H74D 0.9900 . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 H75C 0.9900 . ?
C75 H75D 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
C1 B1 C21 121.4(3) . . ?
C1 B1 C11 127.3(3) . . ?
C21 B1 C11 100.7(3) . . ?
C1 B1 B2 51.2(2) . . ?
C21 B1 B2 127.3(3) . . ?
C11 B1 B2 124.5(3) . . ?
C1 B1 H1 90.4(17) . . ?
C21 B1 H1 108.1(15) . . ?
C11 B1 H1 106.0(16) . . ?
B2 B1 H1 39.3(16) . . ?
C1 B2 C31 122.4(3) . . ?
C1 B2 C41 127.4(4) . . ?
C31 B2 C41 100.2(3) . . ?
C1 B2 B1 52.0(2) . . ?
C31 B2 B1 125.0(3) . . ?
C41 B2 B1 126.0(3) . . ?
C1 B2 H1 93.7(18) . . ?
C31 B2 H1 108.6(17) . . ?
C41 B2 H1 100.8(16) . . ?
B1 B2 H1 41.9(18) . . ?
B2 C1 B1 76.8(3) . . ?
B2 C1 H1A 118(2) . . ?
B1 C1 H1A 114(2) . . ?
B2 C1 H1B 113(2) . . ?
B1 C1 H1B 115(2) . . ?
H1A C1 H1B 114(3) . . ?
C26 C21 C22 116.9(3) . . ?
C26 C21 B1 134.3(3) . . ?
C22 C21 B1 108.2(3) . . ?
C23 C22 C21 121.5(3) . . ?
C23 C22 C12 126.8(4) . . ?
C21 C22 C12 111.7(3) . . ?
C22 C23 C24 119.5(4) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 H23 120.2 . . ?
C25 C24 C23 121.2(4) . . ?
C25 C24 H24 119.4 . . ?
C23 C24 H24 119.4 . . ?
C24 C25 C26 117.8(4) . . ?
C24 C25 C27 121.1(4) . . ?
C26 C25 C27 121.1(4) . . ?
C21 C26 C25 123.0(4) . . ?
C21 C26 H26 118.5 . . ?
C25 C26 H26 118.5 . . ?
C29 C27 C30 108.0(19) . . ?
C28' C27 C30' 108.8(5) . . ?
C29 C27 C25 108.1(11) . . ?
C30 C27 C25 105.6(13) . . ?
C28' C27 C25 111.1(4) . . ?
C30' C27 C25 109.1(4) . . ?
C28' C27 C29' 107.7(5) . . ?
C30' C27 C29' 107.8(5) . . ?
C25 C27 C29' 112.4(4) . . ?
C29 C27 C28 115.1(18) . . ?
C30 C27 C28 111(2) . . ?
C25 C27 C28 109.0(13) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C27 C28' H28D 109.5 . . ?
C27 C28' H28E 109.5 . . ?
H28D C28' H28E 109.5 . . ?
C27 C28' H28F 109.5 . . ?
H28D C28' H28F 109.5 . . ?
H28E C28' H28F 109.5 . . ?
C27 C29' H29D 109.5 . . ?
C27 C29' H29E 109.5 . . ?
H29D C29' H29E 109.5 . . ?
C27 C29' H29F 109.5 . . ?
H29D C29' H29F 109.5 . . ?
H29E C29' H29F 109.5 . . ?
C27 C30' H30D 109.5 . . ?
C27 C30' H30E 109.5 . . ?
H30D C30' H30E 109.5 . . ?
C27 C30' H30F 109.5 . . ?
H30D C30' H30F 109.5 . . ?
H30E C30' H30F 109.5 . . ?
C16 C11 C12 117.6(3) . . ?
C16 C11 B1 133.9(3) . . ?
C12 C11 B1 108.6(3) . . ?
C13 C12 C11 121.0(3) . . ?
C13 C12 C22 128.3(4) . . ?
C11 C12 C22 110.7(3) . . ?
C14 C13 C12 119.6(4) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C15 C14 C13 121.9(4) . . ?
C15 C14 H14 119.0 . . ?
C13 C14 H14 119.0 . . ?
C14 C15 C16 117.7(4) . . ?
C14 C15 C17 122.6(4) . . ?
C16 C15 C17 119.6(4) . . ?
C11 C16 C15 122.3(4) . . ?
C11 C16 H16 118.9 . . ?
C15 C16 H16 118.9 . . ?
C20 C17 C15 109.2(4) . . ?
C20 C17 C18 109.7(4) . . ?
C15 C17 C18 109.2(4) . . ?
C20 C17 C19 108.5(5) . . ?
C15 C17 C19 113.0(4) . . ?
C18 C17 C19 107.2(4) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C42 C41 C46 118.0(3) . . ?
C42 C41 B2 108.4(3) . . ?
C46 C41 B2 133.5(4) . . ?
C41 C42 C43 120.6(4) . . ?
C41 C42 C32 111.9(3) . . ?
C43 C42 C32 127.3(4) . . ?
C44 C43 C42 119.7(4) . . ?
C44 C43 H43 120.1 . . ?
C42 C43 H43 120.1 . . ?
C43 C44 C45 122.1(4) . . ?
C43 C44 H44 118.9 . . ?
C45 C44 H44 118.9 . . ?
C44 C45 C46 116.7(4) . . ?
C44 C45 C47 121.6(3) . . ?
C46 C45 C47 121.8(4) . . ?
C41 C46 C45 122.7(4) . . ?
C41 C46 H46 118.6 . . ?
C45 C46 H46 118.6 . . ?
C48 C47 C49 109.9(4) . . ?
C48 C47 C45 109.0(4) . . ?
C49 C47 C45 110.7(3) . . ?
C48 C47 C50 109.4(4) . . ?
C49 C47 C50 106.3(4) . . ?
C45 C47 C50 111.5(4) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C36 C31 C32 117.5(3) . . ?
C36 C31 B2 133.1(3) . . ?
C32 C31 B2 108.8(3) . . ?
C33 C32 C31 120.5(4) . . ?
C33 C32 C42 128.8(4) . . ?
C31 C32 C42 110.3(3) . . ?
C34 C33 C32 120.4(4) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C33 C34 C35 121.0(4) . . ?
C33 C34 H34 119.5 . . ?
C35 C34 H34 119.5 . . ?
C34 C35 C36 117.7(4) . . ?
C34 C35 C37 118.4(4) . . ?
C36 C35 C37 123.8(4) . . ?
C35 C36 C31 122.6(4) . . ?
C35 C36 H36 118.7 . . ?
C31 C36 H36 118.7 . . ?
C39 C37 C40 109.5(5) . . ?
C39 C37 C38 107.6(5) . . ?
C40 C37 C38 109.2(5) . . ?
C39 C37 C35 112.2(4) . . ?
C40 C37 C35 109.1(4) . . ?
C38 C37 C35 109.2(4) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O81 Li1 O71 107.9(4) . . ?
O81 Li1 O51 110.1(4) . . ?
O71 Li1 O51 116.1(4) . . ?
O81 Li1 O61 111.0(4) . . ?
O71 Li1 O61 104.9(4) . . ?
O51 Li1 O61 106.8(4) . . ?
C82' O81 C85 108.2(6) . . ?
C85 O81 C82 99.1(9) . . ?
C82' O81 Li1 120.7(6) . . ?
C85 O81 Li1 128.6(4) . . ?
C82 O81 Li1 112.7(10) . . ?
C83 C82 O81 106(2) . . ?
C83 C82 H82A 110.6 . . ?
O81 C82 H82A 110.6 . . ?
C83 C82 H82B 110.6 . . ?
O81 C82 H82B 110.6 . . ?
H82A C82 H82B 108.7 . . ?
C84 C83 C82 104(3) . . ?
C84 C83 H83A 110.9 . . ?
C82 C83 H83A 110.9 . . ?
C84 C83 H83B 110.9 . . ?
C82 C83 H83B 110.9 . . ?
H83A C83 H83B 109.0 . . ?
O81 C82' C83' 104.9(9) . . ?
O81 C82' H82C 110.8 . . ?
C83' C82' H82C 110.8 . . ?
O81 C82' H82D 110.8 . . ?
C83' C82' H82D 110.8 . . ?
H82C C82' H82D 108.8 . . ?
C84 C83' C82' 106.9(8) . . ?
C84 C83' H83C 110.3 . . ?
C82' C83' H83C 110.3 . . ?
C84 C83' H83D 110.3 . . ?
C82' C83' H83D 110.3 . . ?
H83C C83' H83D 108.6 . . ?
C83 C84 C85 120.5(17) . . ?
C85 C84 C83' 99.2(7) . . ?
C83 C84 H84A 107.2 . . ?
C85 C84 H84A 107.2 . . ?
C83 C84 H84B 107.2 . . ?
C85 C84 H84B 107.2 . . ?
H84A C84 H84B 106.8 . . ?
C83 C84 H84C 107.2 . . ?
C85 C84 H84C 107.2 . . ?
H84A C84 H84C 0.0 . . ?
H84B C84 H84C 106.8 . . ?
C83 C84 H84D 107.2 . . ?
C85 C84 H84D 107.2 . . ?
H84A C84 H84D 106.8 . . ?
H84B C84 H84D 0.0 . . ?
H84C C84 H84D 106.8 . . ?
O81 C85 C84 103.6(6) . . ?
O81 C85 H85A 111.0 . . ?
C84 C85 H85A 111.0 . . ?
O81 C85 H85B 111.0 . . ?
C84 C85 H85B 111.0 . . ?
H85A C85 H85B 109.0 . . ?
C55 O51 C52' 105.1(6) . . ?
C55 O51 C52 113.0(8) . . ?
C55 O51 Li1 129.8(4) . . ?
C52' O51 Li1 125.0(6) . . ?
C52 O51 Li1 111.1(7) . . ?
C53 C52 O51 97.5(19) . . ?
C53 C52 H52A 112.3 . . ?
O51 C52 H52A 112.3 . . ?
C53 C52 H52B 112.3 . . ?
O51 C52 H52B 112.3 . . ?
H52A C52 H52B 109.9 . . ?
C54 C53 C52 116(2) . . ?
C54 C53 H53A 108.4 . . ?
C52 C53 H53A 108.4 . . ?
C54 C53 H53B 108.4 . . ?
C52 C53 H53B 108.4 . . ?
H53A C53 H53B 107.4 . . ?
C53 C54 C55 102.4(17) . . ?
C53 C54 H54A 111.3 . . ?
C55 C54 H54A 111.3 . . ?
C53 C54 H54B 111.3 . . ?
C55 C54 H54B 111.3 . . ?
H54A C54 H54B 109.2 . . ?
O51 C52' C53' 99.9(10) . . ?
O51 C52' H52C 111.8 . . ?
C53' C52' H52C 111.8 . . ?
O51 C52' H52D 111.8 . . ?
C53' C52' H52D 111.8 . . ?
H52C C52' H52D 109.5 . . ?
C52' C53' C54' 101.2(9) . . ?
C52' C53' H53C 111.5 . . ?
C54' C53' H53C 111.5 . . ?
C52' C53' H53D 111.5 . . ?
C54' C53' H53D 111.5 . . ?
H53C C53' H53D 109.3 . . ?
C55 C54' C53' 99.0(8) . . ?
C55 C54' H54C 112.0 . . ?
C53' C54' H54C 112.0 . . ?
C55 C54' H54D 112.0 . . ?
C53' C54' H54D 112.0 . . ?
H54C C54' H54D 109.7 . . ?
C54' C55 O51 112.5(7) . . ?
O51 C55 C54 92.3(8) . . ?
O51 C55 H55A 113.2 . . ?
C54 C55 H55A 113.2 . . ?
O51 C55 H55B 113.2 . . ?
C54 C55 H55B 113.2 . . ?
H55A C55 H55B 110.6 . . ?
O51 C55 H55C 113.2 . . ?
C54 C55 H55C 113.2 . . ?
H55A C55 H55C 0.0 . . ?
H55B C55 H55C 110.6 . . ?
O51 C55 H55D 113.2 . . ?
C54 C55 H55D 113.2 . . ?
H55A C55 H55D 110.6 . . ?
H55B C55 H55D 0.0 . . ?
H55C C55 H55D 110.6 . . ?
C62 O61 C65 108.5(4) . . ?
C62 O61 Li1 126.8(4) . . ?
C65 O61 Li1 119.1(4) . . ?
O61 C62 C63 108.8(5) . . ?
O61 C62 H62A 109.9 . . ?
C63 C62 H62A 109.9 . . ?
O61 C62 H62B 109.9 . . ?
C63 C62 H62B 109.9 . . ?
H62A C62 H62B 108.3 . . ?
C62 C63 C64 102.9(6) . . ?
C62 C63 H63A 111.2 . . ?
C64 C63 H63A 111.2 . . ?
C62 C63 H63B 111.2 . . ?
C64 C63 H63B 111.2 . . ?
H63A C63 H63B 109.1 . . ?
C65 C64 C63 102.4(5) . . ?
C65 C64 H64A 111.3 . . ?
C63 C64 H64A 111.3 . . ?
C65 C64 H64B 111.3 . . ?
C63 C64 H64B 111.3 . . ?
H64A C64 H64B 109.2 . . ?
O61 C65 C64 106.1(4) . . ?
O61 C65 H65A 110.5 . . ?
C64 C65 H65A 110.5 . . ?
O61 C65 H65B 110.5 . . ?
C64 C65 H65B 110.5 . . ?
H65A C65 H65B 108.7 . . ?
C75 O71 C72' 107.8(6) . . ?
C75 O71 C72 102.4(5) . . ?
C75 O71 Li1 132.7(4) . . ?
C72' O71 Li1 118.4(7) . . ?
C72 O71 Li1 124.7(5) . . ?
O71 C72 C73 104.3(7) . . ?
O71 C72 H72A 110.9 . . ?
C73 C72 H72A 110.9 . . ?
O71 C72 H72B 110.9 . . ?
C73 C72 H72B 110.9 . . ?
H72A C72 H72B 108.9 . . ?
O71 C72' C73 106.7(6) . . ?
O71 C72' H72C 110.4 . . ?
C73 C72' H72C 110.4 . . ?
O71 C72' H72D 110.4 . . ?
C73 C72' H72D 110.4 . . ?
H72C C72' H72D 108.6 . . ?
C74' C73 C72' 102.7(7) . . ?
C74 C73 C72 98.7(6) . . ?
C74 C73 H73A 112.0 . . ?
C72 C73 H73A 112.0 . . ?
C74 C73 H73B 112.0 . . ?
C72 C73 H73B 112.0 . . ?
H73A C73 H73B 109.7 . . ?
C74 C73 H73C 112.0 . . ?
C72 C73 H73C 112.0 . . ?
H73A C73 H73C 0.0 . . ?
H73B C73 H73C 109.7 . . ?
C74 C73 H73D 112.0 . . ?
C72 C73 H73D 112.0 . . ?
H73A C73 H73D 109.7 . . ?
H73B C73 H73D 0.0 . . ?
H73C C73 H73D 109.7 . . ?
C73 C74 C75 100.7(5) . . ?
C73 C74 H74A 111.6 . . ?
C75 C74 H74A 111.6 . . ?
C73 C74 H74B 111.6 . . ?
C75 C74 H74B 111.6 . . ?
H74A C74 H74B 109.4 . . ?
C73 C74' C75 97.6(6) . . ?
C73 C74' H74C 112.2 . . ?
C75 C74' H74C 112.2 . . ?
C73 C74' H74D 112.2 . . ?
C75 C74' H74D 112.2 . . ?
H74C C74' H74D 109.8 . . ?
O71 C75 C74 110.5(5) . . ?
O71 C75 C74' 101.2(6) . . ?
O71 C75 H75A 109.5 . . ?
C74 C75 H75A 109.5 . . ?
O71 C75 H75B 109.5 . . ?
C74 C75 H75B 109.5 . . ?
H75A C75 H75B 108.1 . . ?
O71 C75 H75C 111.5 . . ?
C74' C75 H75C 111.5 . . ?
O71 C75 H75D 111.5 . . ?
C74' C75 H75D 111.5 . . ?
H75C C75 H75D 109.3 . . ?

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
C31 B2 C1 B1 111.5(4) . . . . ?
C41 B2 C1 B1 -109.9(4) . . . . ?
C21 B1 C1 B2 114.8(4) . . . . ?
C11 B1 C1 B2 -107.5(4) . . . . ?
C1 B1 C21 C26 -23.5(7) . . . . ?
C11 B1 C21 C26 -170.5(4) . . . . ?
B2 B1 C21 C26 39.3(7) . . . . ?
C1 B1 C21 C22 146.9(4) . . . . ?
C11 B1 C21 C22 -0.1(4) . . . . ?
B2 B1 C21 C22 -150.3(4) . . . . ?
C26 C21 C22 C23 -2.6(6) . . . . ?
B1 C21 C22 C23 -174.9(4) . . . . ?
C26 C21 C22 C12 175.0(4) . . . . ?
B1 C21 C22 C12 2.7(5) . . . . ?
C21 C22 C23 C24 1.2(7) . . . . ?
C12 C22 C23 C24 -176.0(4) . . . . ?
C22 C23 C24 C25 0.2(7) . . . . ?
C23 C24 C25 C26 -0.2(7) . . . . ?
C23 C24 C25 C27 178.5(4) . . . . ?
C22 C21 C26 C25 2.7(6) . . . . ?
B1 C21 C26 C25 172.4(4) . . . . ?
C24 C25 C26 C21 -1.3(7) . . . . ?
C27 C25 C26 C21 180.0(4) . . . . ?
C24 C25 C27 C29 51.1(16) . . . . ?
C26 C25 C27 C29 -130.3(15) . . . . ?
C24 C25 C27 C30 -64.3(17) . . . . ?
C26 C25 C27 C30 114.3(17) . . . . ?
C24 C25 C27 C28' 123.9(5) . . . . ?
C26 C25 C27 C28' -57.4(6) . . . . ?
C24 C25 C27 C30' -116.2(6) . . . . ?
C26 C25 C27 C30' 62.4(6) . . . . ?
C24 C25 C27 C29' 3.3(7) . . . . ?
C26 C25 C27 C29' -178.1(5) . . . . ?
C24 C25 C27 C28 176.8(17) . . . . ?
C26 C25 C27 C28 -4.5(17) . . . . ?
C1 B1 C11 C16 31.7(7) . . . . ?
C21 B1 C11 C16 175.9(4) . . . . ?
B2 B1 C11 C16 -32.7(6) . . . . ?
C1 B1 C11 C12 -146.9(4) . . . . ?
C21 B1 C11 C12 -2.6(4) . . . . ?
B2 B1 C11 C12 148.7(4) . . . . ?
C16 C11 C12 C13 2.1(6) . . . . ?
B1 C11 C12 C13 -179.0(4) . . . . ?
C16 C11 C12 C22 -174.4(3) . . . . ?
B1 C11 C12 C22 4.4(5) . . . . ?
C23 C22 C12 C13 -3.5(7) . . . . ?
C21 C22 C12 C13 179.1(4) . . . . ?
C23 C22 C12 C11 172.8(4) . . . . ?
C21 C22 C12 C11 -4.7(5) . . . . ?
C11 C12 C13 C14 -1.9(7) . . . . ?
C22 C12 C13 C14 174.0(4) . . . . ?
C12 C13 C14 C15 0.6(7) . . . . ?
C13 C14 C15 C16 0.5(7) . . . . ?
C13 C14 C15 C17 -176.5(4) . . . . ?
C12 C11 C16 C15 -1.0(6) . . . . ?
B1 C11 C16 C15 -179.5(4) . . . . ?
C14 C15 C16 C11 -0.3(6) . . . . ?
C17 C15 C16 C11 176.8(4) . . . . ?
C14 C15 C17 C20 -118.3(5) . . . . ?
C16 C15 C17 C20 64.7(6) . . . . ?
C14 C15 C17 C18 121.7(5) . . . . ?
C16 C15 C17 C18 -55.3(5) . . . . ?
C14 C15 C17 C19 2.5(7) . . . . ?
C16 C15 C17 C19 -174.5(5) . . . . ?
C1 B2 C41 C42 -150.7(4) . . . . ?
C31 B2 C41 C42 -5.3(4) . . . . ?
B1 B2 C41 C42 143.0(4) . . . . ?
C1 B2 C41 C46 24.6(7) . . . . ?
C31 B2 C41 C46 170.0(4) . . . . ?
B1 B2 C41 C46 -41.7(6) . . . . ?
C46 C41 C42 C43 2.8(6) . . . . ?
B2 C41 C42 C43 178.9(4) . . . . ?
C46 C41 C42 C32 -172.8(3) . . . . ?
B2 C41 C42 C32 3.3(4) . . . . ?
C41 C42 C43 C44 -3.5(6) . . . . ?
C32 C42 C43 C44 171.4(4) . . . . ?
C42 C43 C44 C45 0.5(7) . . . . ?
C43 C44 C45 C46 3.0(7) . . . . ?
C43 C44 C45 C47 -177.4(4) . . . . ?
C42 C41 C46 C45 0.9(6) . . . . ?
B2 C41 C46 C45 -174.1(4) . . . . ?
C44 C45 C46 C41 -3.7(6) . . . . ?
C47 C45 C46 C41 176.6(4) . . . . ?
C44 C45 C47 C48 -98.6(5) . . . . ?
C46 C45 C47 C48 81.1(5) . . . . ?
C44 C45 C47 C49 140.4(4) . . . . ?
C46 C45 C47 C49 -39.9(6) . . . . ?
C44 C45 C47 C50 22.3(6) . . . . ?
C46 C45 C47 C50 -158.0(4) . . . . ?
C1 B2 C31 C36 -17.2(6) . . . . ?
C41 B2 C31 C36 -164.9(4) . . . . ?
B1 B2 C31 C36 46.4(6) . . . . ?
C1 B2 C31 C32 153.3(4) . . . . ?
C41 B2 C31 C32 5.6(4) . . . . ?
B1 B2 C31 C32 -143.1(4) . . . . ?
C36 C31 C32 C33 -5.2(6) . . . . ?
B2 C31 C32 C33 -177.4(4) . . . . ?
C36 C31 C32 C42 168.0(3) . . . . ?
B2 C31 C32 C42 -4.2(4) . . . . ?
C41 C42 C32 C33 173.1(4) . . . . ?
C43 C42 C32 C33 -2.2(7) . . . . ?
C41 C42 C32 C31 0.5(5) . . . . ?
C43 C42 C32 C31 -174.7(4) . . . . ?
C31 C32 C33 C34 3.2(7) . . . . ?
C42 C32 C33 C34 -168.7(4) . . . . ?
C32 C33 C34 C35 1.4(7) . . . . ?
C33 C34 C35 C36 -3.8(7) . . . . ?
C33 C34 C35 C37 176.1(4) . . . . ?
C34 C35 C36 C31 1.6(6) . . . . ?
C37 C35 C36 C31 -178.3(4) . . . . ?
C32 C31 C36 C35 2.8(6) . . . . ?
B2 C31 C36 C35 172.7(4) . . . . ?
C34 C35 C37 C39 -178.0(5) . . . . ?
C36 C35 C37 C39 1.9(7) . . . . ?
C34 C35 C37 C40 -56.4(6) . . . . ?
C36 C35 C37 C40 123.5(5) . . . . ?
C34 C35 C37 C38 62.8(6) . . . . ?
C36 C35 C37 C38 -117.3(5) . . . . ?
O71 Li1 O81 C82' 168.4(10) . . . . ?
O51 Li1 O81 C82' 40.9(11) . . . . ?
O61 Li1 O81 C82' -77.2(11) . . . . ?
O71 Li1 O81 C85 -31.8(7) . . . . ?
O51 Li1 O81 C85 -159.4(5) . . . . ?
O61 Li1 O81 C85 82.6(7) . . . . ?
O71 Li1 O81 C82 -155.4(12) . . . . ?
O51 Li1 O81 C82 77.1(13) . . . . ?
O61 Li1 O81 C82 -41.0(13) . . . . ?
C85 O81 C82 C83 -22(2) . . . . ?
Li1 O81 C82 C83 117(2) . . . . ?
O81 C82 C83 C84 26(3) . . . . ?
C85 O81 C82' C83' -25.7(12) . . . . ?
Li1 O81 C82' C83' 137.7(8) . . . . ?
O81 C82' C83' C84 0.4(14) . . . . ?
C82 C83 C84 C85 -23(4) . . . . ?
C82' C83' C84 C85 23.2(12) . . . . ?
C82' O81 C85 C84 42.0(10) . . . . ?
C82 O81 C85 C84 9.1(13) . . . . ?
Li1 O81 C85 C84 -119.7(6) . . . . ?
C83 C84 C85 O81 8(3) . . . . ?
C83' C84 C85 O81 -37.9(9) . . . . ?
C55 O51 C52 C53 -45(3) . . . . ?
Li1 O51 C52 C53 160(2) . . . . ?
O51 C52 C53 C54 41(4) . . . . ?
C52 C53 C54 C55 -24(4) . . . . ?
C55 O51 C52' C53' 29.6(13) . . . . ?
Li1 O51 C52' C53' -154.3(8) . . . . ?
O51 C52' C53' C54' -45.0(15) . . . . ?
C52' C53' C54' C55 43.1(14) . . . . ?
C53' C54' C55 O51 -25.9(10) . . . . ?
C52' O51 C55 C54' -2.3(10) . . . . ?
Li1 O51 C55 C54' -178.1(7) . . . . ?
C52 O51 C55 C54 29.4(14) . . . . ?
Li1 O51 C55 C54 178.8(8) . . . . ?
C53 C54 C55 O51 -5(2) . . . . ?
C65 O61 C62 C63 -5.8(7) . . . . ?
Li1 O61 C62 C63 -158.8(5) . . . . ?
O61 C62 C63 C64 24.4(7) . . . . ?
C62 C63 C64 C65 -32.9(6) . . . . ?
C62 O61 C65 C64 -16.0(6) . . . . ?
Li1 O61 C65 C64 139.3(4) . . . . ?
C63 C64 C65 O61 30.2(6) . . . . ?
O81 Li1 O71 C75 135.8(7) . . . . ?
O51 Li1 O71 C75 -100.2(8) . . . . ?
O61 Li1 O71 C75 17.4(9) . . . . ?
O81 Li1 O71 C72' -58.2(15) . . . . ?
O51 Li1 O71 C72' 65.8(15) . . . . ?
O61 Li1 O71 C72' -176.6(14) . . . . ?
O81 Li1 O71 C72 -39.1(10) . . . . ?
O51 Li1 O71 C72 84.9(10) . . . . ?
O61 Li1 O71 C72 -157.5(9) . . . . ?
C75 O71 C72 C73 35.0(12) . . . . ?
Li1 O71 C72 C73 -148.8(6) . . . . ?
C75 O71 C72' C73 8(2) . . . . ?
Li1 O71 C72' C73 -161.0(11) . . . . ?
O71 C72' C73 C74' 24(2) . . . . ?
O71 C72 C73 C74 -48.8(12) . . . . ?
C72 C73 C74 C75 40.2(11) . . . . ?
C72' C73 C74' C75 -42.0(15) . . . . ?
C72 O71 C75 C74 -8.7(11) . . . . ?
Li1 O71 C75 C74 175.6(7) . . . . ?
C72' O71 C75 C74' -34.8(16) . . . . ?
Li1 O71 C75 C74' 132.3(8) . . . . ?
C73 C74 C75 O71 -21.6(11) . . . . ?
C73 C74' C75 O71 47.6(11) . . . . ?

_refine_diff_density_max         0.418
_refine_diff_density_min         -0.233
_refine_diff_density_rms         0.040


####################################################################### 
# 
# 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_wa2456
_database_code_depnum_ccdc_archive 'CCDC 1819689'
_audit_update_record             
;
2018-01-26 deposited with the CCDC.
2018-03-19 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         'C56 H85 B2 Li O4'
_chemical_formula_sum            'C56 H85 B2 Li O4'
_chemical_formula_weight         850.79

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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.7242(12)
_cell_length_b                   21.4641(16)
_cell_length_c                   24.027(3)
_cell_angle_alpha                90
_cell_angle_beta                 97.208(9)
_cell_angle_gamma                90
_cell_volume                     5487.0(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    18650
_cell_measurement_theta_min      3.19
_cell_measurement_theta_max      25.37

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.030
_exptl_crystal_F_000             1864
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.061
_shelx_estimated_absorpt_T_min   0.987
_shelx_estimated_absorpt_T_max   0.999
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.416
_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            66414
_diffrn_reflns_av_unetI/netI     0.1089
_diffrn_reflns_av_R_equivalents  0.1431
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         3.319
_diffrn_reflns_theta_max         25.858
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             10391
_reflns_number_gt                5095
_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)+(0.0765P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10391
_refine_ls_number_parameters     572
_refine_ls_number_restraints     164
_refine_ls_R_factor_all          0.2251
_refine_ls_R_factor_gt           0.1344
_refine_ls_wR_factor_ref         0.2877
_refine_ls_wR_factor_gt          0.2573
_refine_ls_goodness_of_fit_ref   1.443
_refine_ls_restrained_S_all      1.463
_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_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 0.6515(6) 0.4128(3) 0.2662(3) 0.0545(16) Uani 1 1 d . . . . .
H1A H 0.552(4) 0.381(2) 0.2383(17) 0.043(11) Uiso 1 1 d . . . . .
H1B H 0.714(4) 0.420(2) 0.228(2) 0.056(13) Uiso 1 1 d . . . . .
H1C H 0.587(6) 0.456(3) 0.275(3) 0.11(2) Uiso 1 1 d . . . . .
B2 B 0.5463(5) 0.3218(3) 0.2278(2) 0.0393(12) Uani 1 1 d . . . . .
C1 C 0.7094(4) 0.3796(2) 0.3234(2) 0.0507(13) Uani 1 1 d . . . . .
C2 C 0.7676(4) 0.3213(2) 0.32448(19) 0.0446(12) Uani 1 1 d . . . . .
C3 C 0.8181(5) 0.2964(2) 0.3759(2) 0.0590(15) Uani 1 1 d . . . . .
H3 H 0.858302 0.256894 0.376733 0.071 Uiso 1 1 calc R U . . .
C4 C 0.8116(6) 0.3275(3) 0.4258(2) 0.0715(18) Uani 1 1 d . . . . .
H4 H 0.848079 0.309201 0.460079 0.086 Uiso 1 1 calc R U . . .
C5 C 0.7531(6) 0.3843(3) 0.4268(2) 0.0685(17) Uani 1 1 d . . . . .
C6 C 0.7037(6) 0.4098(3) 0.3748(2) 0.0643(16) Uani 1 1 d . . . . .
H6 H 0.664359 0.449439 0.374447 0.077 Uiso 1 1 calc R U . . .
C7 C 0.7445(8) 0.4189(3) 0.4818(2) 0.093(2) Uani 1 1 d D . . . .
C8 C 0.735(2) 0.4885(7) 0.4751(9) 0.118(8) Uiso 0.381(12) 1 d D . P A 1
H8A H 0.729630 0.507793 0.511697 0.178 Uiso 0.381(12) 1 calc R U P A 1
H8B H 0.809252 0.504212 0.459738 0.178 Uiso 0.381(12) 1 calc R U P A 1
H8C H 0.659285 0.498880 0.449425 0.178 Uiso 0.381(12) 1 calc R U P A 1
C9 C 0.657(3) 0.3913(15) 0.5188(13) 0.197(16) Uiso 0.381(12) 1 d D . P A 1
H9A H 0.669348 0.346098 0.520970 0.296 Uiso 0.381(12) 1 calc R U P A 1
H9B H 0.674444 0.409313 0.556500 0.296 Uiso 0.381(12) 1 calc R U P A 1
H9C H 0.570101 0.400469 0.503338 0.296 Uiso 0.381(12) 1 calc R U P A 1
C10 C 0.8775(15) 0.4133(9) 0.5185(8) 0.100(7) Uiso 0.381(12) 1 d D . P A 1
H10A H 0.896757 0.369278 0.526309 0.151 Uiso 0.381(12) 1 calc R U P A 1
H10B H 0.942034 0.431343 0.497857 0.151 Uiso 0.381(12) 1 calc R U P A 1
H10C H 0.875983 0.435755 0.553868 0.151 Uiso 0.381(12) 1 calc R U P A 1
C8' C 0.8403(17) 0.4694(8) 0.4865(8) 0.161(7) Uiso 0.619(12) 1 d D . P A 2
H8'1 H 0.828211 0.495383 0.452759 0.241 Uiso 0.619(12) 1 calc R U P A 2
H8'2 H 0.831306 0.495043 0.519523 0.241 Uiso 0.619(12) 1 calc R U P A 2
H8'3 H 0.924618 0.450975 0.490409 0.241 Uiso 0.619(12) 1 calc R U P A 2
C9' C 0.6171(10) 0.4495(6) 0.4809(5) 0.098(4) Uiso 0.619(12) 1 d D . P A 2
H9'1 H 0.603701 0.478688 0.449361 0.147 Uiso 0.619(12) 1 calc R U P A 2
H9'2 H 0.551358 0.417537 0.476676 0.147 Uiso 0.619(12) 1 calc R U P A 2
H9'3 H 0.613778 0.472144 0.516124 0.147 Uiso 0.619(12) 1 calc R U P A 2
C10' C 0.7541(15) 0.3745(6) 0.5329(5) 0.119(5) Uiso 0.619(12) 1 d D . P A 2
H10D H 0.834883 0.352582 0.536464 0.178 Uiso 0.619(12) 1 calc R U P A 2
H10E H 0.747885 0.398632 0.567087 0.178 Uiso 0.619(12) 1 calc R U P A 2
H10F H 0.685465 0.344024 0.527639 0.178 Uiso 0.619(12) 1 calc R U P A 2
C11 C 0.6786(4) 0.28530(19) 0.22722(17) 0.0355(10) Uani 1 1 d . . . . .
C12 C 0.7770(4) 0.2846(2) 0.27229(18) 0.0411(11) Uani 1 1 d . . . . .
C13 C 0.8826(5) 0.2477(2) 0.2675(2) 0.0555(13) Uani 1 1 d . . . . .
H13 H 0.950217 0.248455 0.297036 0.067 Uiso 1 1 calc R U . . .
C14 C 0.8927(5) 0.2104(2) 0.2218(2) 0.0568(13) Uani 1 1 d . . . . .
H14 H 0.965407 0.185274 0.221085 0.068 Uiso 1 1 calc R U . . .
C15 C 0.7969(5) 0.2089(2) 0.17623(19) 0.0476(12) Uani 1 1 d . . . . .
C16 C 0.6923(4) 0.2468(2) 0.18137(18) 0.0409(11) Uani 1 1 d . . . . .
H16 H 0.625545 0.246363 0.151358 0.049 Uiso 1 1 calc R U . . .
C17 C 0.8093(6) 0.1687(3) 0.1253(2) 0.0682(16) Uani 1 1 d . . . . .
C18 C 0.7068(17) 0.1862(10) 0.0739(8) 0.114(6) Uiso 0.59(2) 1 d . . P B 1
H18A H 0.717626 0.159376 0.041842 0.171 Uiso 0.59(2) 1 calc R U P B 1
H18B H 0.622513 0.180000 0.084713 0.171 Uiso 0.59(2) 1 calc R U P B 1
H18C H 0.717058 0.229852 0.063546 0.171 Uiso 0.59(2) 1 calc R U P B 1
C19 C 0.9379(14) 0.1859(7) 0.1042(6) 0.089(5) Uiso 0.59(2) 1 d . . P B 1
H19A H 0.949154 0.160760 0.071204 0.133 Uiso 0.59(2) 1 calc R U P B 1
H19B H 0.937913 0.230211 0.094287 0.133 Uiso 0.59(2) 1 calc R U P B 1
H19C H 1.006865 0.177556 0.134086 0.133 Uiso 0.59(2) 1 calc R U P B 1
C20 C 0.773(4) 0.0986(12) 0.1361(11) 0.140(11) Uiso 0.41(2) 1 d . . P B 1
H20A H 0.781612 0.073686 0.102651 0.210 Uiso 0.41(2) 1 calc R U P B 1
H20B H 0.828656 0.082093 0.168103 0.210 Uiso 0.41(2) 1 calc R U P B 1
H20C H 0.685601 0.096759 0.144221 0.210 Uiso 0.41(2) 1 calc R U P B 1
C18' C 0.6987(15) 0.1627(9) 0.0866(7) 0.062(5) Uiso 0.41(2) 1 d . . P B 2
H18D H 0.715895 0.136114 0.055328 0.093 Uiso 0.41(2) 1 calc R U P B 2
H18E H 0.632047 0.143938 0.105485 0.093 Uiso 0.41(2) 1 calc R U P B 2
H18F H 0.671741 0.203970 0.072334 0.093 Uiso 0.41(2) 1 calc R U P B 2
C19' C 0.886(4) 0.2028(18) 0.0847(17) 0.190(15) Uiso 0.41(2) 1 d . . P B 2
H19D H 0.969793 0.212008 0.103704 0.285 Uiso 0.41(2) 1 calc R U P B 2
H19E H 0.892404 0.176327 0.051978 0.285 Uiso 0.41(2) 1 calc R U P B 2
H19F H 0.843136 0.241790 0.072467 0.285 Uiso 0.41(2) 1 calc R U P B 2
C20' C 0.8624(17) 0.1046(6) 0.1455(5) 0.094(5) Uiso 0.59(2) 1 d . . P B 2
H20D H 0.938591 0.110480 0.172117 0.140 Uiso 0.59(2) 1 calc R U P B 2
H20E H 0.799489 0.082114 0.164040 0.140 Uiso 0.59(2) 1 calc R U P B 2
H20F H 0.882845 0.080367 0.113288 0.140 Uiso 0.59(2) 1 calc R U P B 2
C21 C 0.4551(4) 0.3289(2) 0.16910(17) 0.0391(10) Uani 1 1 d . . . . .
C22 C 0.3369(4) 0.3049(2) 0.17482(19) 0.0417(11) Uani 1 1 d . . . . .
C23 C 0.2429(5) 0.3024(2) 0.1289(2) 0.0540(13) Uani 1 1 d . . . . .
H23 H 0.162863 0.285203 0.132910 0.065 Uiso 1 1 calc R U . . .
C24 C 0.2683(5) 0.3251(2) 0.0777(2) 0.0541(13) Uani 1 1 d . . . . .
H24 H 0.204642 0.322699 0.046479 0.065 Uiso 1 1 calc R U . . .
C25 C 0.3831(5) 0.3514(2) 0.07023(18) 0.0440(11) Uani 1 1 d . . . . .
C26 C 0.4768(4) 0.3519(2) 0.11643(17) 0.0408(11) Uani 1 1 d . . . . .
H26 H 0.557286 0.368216 0.112022 0.049 Uiso 1 1 calc R U . . .
C27 C 0.4064(5) 0.3774(2) 0.01299(18) 0.0534(13) Uani 1 1 d D . . . .
C28 C 0.5350(7) 0.4081(3) 0.0136(2) 0.085(2) Uani 1 1 d D . . . .
H28A H 0.545031 0.440584 0.042503 0.128 Uiso 1 1 calc R U . . .
H28B H 0.601030 0.376687 0.021909 0.128 Uiso 1 1 calc R U . . .
H28C H 0.541446 0.426762 -0.023130 0.128 Uiso 1 1 calc R U . . .
C29 C 0.3915(8) 0.3279(3) -0.0311(2) 0.102(3) Uani 1 1 d D . . . .
H29A H 0.309056 0.308111 -0.031548 0.153 Uiso 1 1 calc R U . . .
H29B H 0.398066 0.346633 -0.067776 0.153 Uiso 1 1 calc R U . . .
H29C H 0.457650 0.296558 -0.022737 0.153 Uiso 1 1 calc R U . . .
C30 C 0.3079(7) 0.4300(3) -0.0048(3) 0.088(2) Uani 1 1 d D . . . .
H30A H 0.315989 0.463053 0.023522 0.132 Uiso 1 1 calc R U . . .
H30B H 0.323272 0.447339 -0.041100 0.132 Uiso 1 1 calc R U . . .
H30C H 0.222902 0.412494 -0.008096 0.132 Uiso 1 1 calc R U . . .
C31 C 0.4475(4) 0.2930(2) 0.26742(19) 0.0407(11) Uani 1 1 d . . . . .
C32 C 0.3302(4) 0.2844(2) 0.23363(18) 0.0411(11) Uani 1 1 d . . . . .
C33 C 0.2296(4) 0.2590(2) 0.2564(2) 0.0502(12) Uani 1 1 d . . . . .
H33 H 0.151287 0.253414 0.233706 0.060 Uiso 1 1 calc R U . . .
C34 C 0.2428(5) 0.2417(3) 0.3124(2) 0.0582(14) Uani 1 1 d . . . . .
H34 H 0.172294 0.224955 0.327558 0.070 Uiso 1 1 calc R U . . .
C35 C 0.3570(5) 0.2481(3) 0.3473(2) 0.0571(14) Uani 1 1 d . . . . .
C36 C 0.4578(4) 0.2742(2) 0.32308(19) 0.0489(12) Uani 1 1 d . . . . .
H36 H 0.536252 0.279249 0.345816 0.059 Uiso 1 1 calc R U . . .
C37 C 0.3709(6) 0.2249(4) 0.4089(2) 0.095(3) Uani 1 1 d . . . . .
C38 C 0.2565(15) 0.2454(10) 0.4379(7) 0.103(5) Uiso 0.524(16) 1 d . . P C 1
H38A H 0.178838 0.237295 0.412844 0.154 Uiso 0.524(16) 1 calc R U P C 1
H38B H 0.255495 0.221955 0.472781 0.154 Uiso 0.524(16) 1 calc R U P C 1
H38C H 0.262906 0.290075 0.446318 0.154 Uiso 0.524(16) 1 calc R U P C 1
C39 C 0.359(2) 0.1457(8) 0.4065(8) 0.122(7) Uiso 0.524(16) 1 d . . P C 1
H39A H 0.279236 0.133820 0.384834 0.184 Uiso 0.524(16) 1 calc R U P C 1
H39B H 0.428897 0.128574 0.388481 0.184 Uiso 0.524(16) 1 calc R U P C 1
H39C H 0.363072 0.129279 0.444681 0.184 Uiso 0.524(16) 1 calc R U P C 1
C40 C 0.4891(12) 0.2343(7) 0.4409(5) 0.074(4) Uiso 0.524(16) 1 d . . P C 1
H40A H 0.555696 0.220056 0.419456 0.111 Uiso 0.524(16) 1 calc R U P C 1
H40B H 0.500490 0.278694 0.449450 0.111 Uiso 0.524(16) 1 calc R U P C 1
H40C H 0.493080 0.210575 0.475914 0.111 Uiso 0.524(16) 1 calc R U P C 1
C38' C 0.2557(15) 0.2053(10) 0.4305(7) 0.093(5) Uiso 0.476(16) 1 d . . P C 2
H38D H 0.275749 0.191696 0.469537 0.139 Uiso 0.476(16) 1 calc R U P C 2
H38E H 0.196836 0.240397 0.428752 0.139 Uiso 0.476(16) 1 calc R U P C 2
H38F H 0.217370 0.170808 0.407788 0.139 Uiso 0.476(16) 1 calc R U P C 2
C39' C 0.463(3) 0.1690(12) 0.4157(11) 0.162(10) Uiso 0.476(16) 1 d . . P C 2
H39D H 0.541809 0.180576 0.401483 0.243 Uiso 0.476(16) 1 calc R U P C 2
H39E H 0.480682 0.157857 0.455433 0.243 Uiso 0.476(16) 1 calc R U P C 2
H39F H 0.425491 0.133308 0.394393 0.243 Uiso 0.476(16) 1 calc R U P C 2
C40' C 0.448(2) 0.2746(12) 0.4455(9) 0.134(8) Uiso 0.476(16) 1 d . . P C 2
H40D H 0.523079 0.285422 0.428472 0.202 Uiso 0.476(16) 1 calc R U P C 2
H40E H 0.395931 0.311967 0.447883 0.202 Uiso 0.476(16) 1 calc R U P C 2
H40F H 0.471987 0.257856 0.483213 0.202 Uiso 0.476(16) 1 calc R U P C 2
Li1 Li 0.1032(9) 0.5039(4) 0.2265(4) 0.062(2) Uani 1 1 d . . . . .
O51 O 0.0176(4) 0.45093(18) 0.16827(18) 0.0799(12) Uani 1 1 d D . . . .
C52 C -0.0097(9) 0.4676(4) 0.1100(3) 0.116(3) Uani 1 1 d D U . . .
H52A H 0.065629 0.462179 0.090499 0.140 Uiso 1 1 calc R U . . .
H52B H -0.037757 0.511480 0.105994 0.140 Uiso 1 1 calc R U . . .
C53 C -0.1098(11) 0.4254(5) 0.0869(5) 0.160(4) Uani 1 1 d D U . . .
H53A H -0.191451 0.447579 0.082487 0.192 Uiso 1 1 calc R U . . .
H53B H -0.093463 0.410273 0.049621 0.192 Uiso 1 1 calc R U . . .
C54 C -0.1141(10) 0.3736(5) 0.1248(4) 0.143(4) Uani 1 1 d D . . . .
H54A H -0.081950 0.335421 0.108346 0.172 Uiso 1 1 calc R U . . .
H54B H -0.201652 0.365850 0.132054 0.172 Uiso 1 1 calc R U . . .
C55 C -0.0351(7) 0.3897(3) 0.1773(3) 0.094(2) Uani 1 1 d D . . . .
H55A H -0.086033 0.391034 0.208945 0.112 Uiso 1 1 calc R U . . .
H55B H 0.032808 0.358636 0.185994 0.112 Uiso 1 1 calc R U . . .
O61 O 0.2625(3) 0.52608(16) 0.19994(16) 0.0646(10) Uani 1 1 d D . . . .
C62 C 0.3590(8) 0.5681(5) 0.2280(4) 0.066(3) Uiso 0.624(17) 1 d D . P D 1
H62A H 0.390192 0.552319 0.265916 0.079 Uiso 0.624(17) 1 calc R U P D 1
H62B H 0.323938 0.610349 0.231667 0.079 Uiso 0.624(17) 1 calc R U P D 1
C63 C 0.4632(9) 0.5697(4) 0.1920(4) 0.063(3) Uiso 0.624(17) 1 d D . P D 1
H63A H 0.545952 0.567601 0.215341 0.075 Uiso 0.624(17) 1 calc R U P D 1
H63B H 0.459268 0.608428 0.169436 0.075 Uiso 0.624(17) 1 calc R U P D 1
C62' C 0.3194(18) 0.5860(6) 0.2006(10) 0.093(7) Uiso 0.376(17) 1 d D . P D 2
H62C H 0.351843 0.598309 0.239389 0.111 Uiso 0.376(17) 1 calc R U P D 2
H62D H 0.257848 0.617589 0.184576 0.111 Uiso 0.376(17) 1 calc R U P D 2
C63' C 0.424(2) 0.5804(6) 0.1657(11) 0.104(8) Uiso 0.376(17) 1 d D . P D 2
H63C H 0.403285 0.603162 0.129905 0.125 Uiso 0.376(17) 1 calc R U P D 2
H63D H 0.502086 0.598533 0.185816 0.125 Uiso 0.376(17) 1 calc R U P D 2
C64 C 0.4430(6) 0.5136(3) 0.1546(2) 0.0785(18) Uani 1 1 d D . . . .
H64A H 0.456611 0.524497 0.115821 0.094 Uiso 0.624(17) 1 calc R U P D 1
H64B H 0.502775 0.480130 0.168249 0.094 Uiso 0.624(17) 1 calc R U P D 1
H64C H 0.527282 0.500037 0.171987 0.094 Uiso 0.376(17) 1 calc R U P D 2
H64D H 0.436259 0.505829 0.113747 0.094 Uiso 0.376(17) 1 calc R U P D 2
C65 C 0.3136(11) 0.4926(7) 0.1560(6) 0.104(5) Uiso 0.624(17) 1 d D . P D 1
H65A H 0.262762 0.500825 0.119407 0.125 Uiso 0.624(17) 1 calc R U P D 1
H65B H 0.312109 0.447206 0.163356 0.125 Uiso 0.624(17) 1 calc R U P D 1
C65' C 0.3422(9) 0.4783(4) 0.1798(5) 0.030(4) Uiso 0.376(17) 1 d D . P D 2
H65C H 0.293313 0.451813 0.151185 0.036 Uiso 0.376(17) 1 calc R U P D 2
H65D H 0.379484 0.451562 0.211100 0.036 Uiso 0.376(17) 1 calc R U P D 2
O71 O 0.1426(4) 0.45419(19) 0.29389(16) 0.0741(11) Uani 1 1 d D . . . .
C72 C 0.0490(8) 0.4348(5) 0.3274(4) 0.151(4) Uani 1 1 d D . . . .
H72A H -0.010487 0.405461 0.306309 0.181 Uiso 1 1 calc R U . . .
H72B H 0.001298 0.471151 0.338764 0.181 Uiso 1 1 calc R U . . .
C73 C 0.1160(13) 0.4042(7) 0.3768(5) 0.222(6) Uani 1 1 d D U . . .
H73A H 0.102340 0.358577 0.375247 0.266 Uiso 1 1 calc R U . . .
H73B H 0.088445 0.420652 0.411729 0.266 Uiso 1 1 calc R U . . .
C74 C 0.2542(13) 0.4201(9) 0.3734(4) 0.268(8) Uani 1 1 d D U . . .
H74A H 0.278182 0.459127 0.394023 0.321 Uiso 1 1 calc R U . . .
H74B H 0.309855 0.386101 0.389401 0.321 Uiso 1 1 calc R U . . .
C75 C 0.2626(6) 0.4278(4) 0.3119(3) 0.097(2) Uani 1 1 d D . . . .
H75A H 0.331578 0.456377 0.305062 0.116 Uiso 1 1 calc R U . . .
H75B H 0.273883 0.387335 0.293446 0.116 Uiso 1 1 calc R U . . .
O81 O -0.0043(4) 0.57331(18) 0.23794(17) 0.0693(11) Uani 1 1 d . . . . .
C82 C -0.1437(8) 0.5696(5) 0.2231(4) 0.120(3) Uani 1 1 d . . . . .
H82A H -0.167659 0.525861 0.214264 0.144 Uiso 1 1 calc R U . . .
H82B H -0.184722 0.582502 0.255933 0.144 Uiso 1 1 calc R U . . .
C83 C -0.1899(11) 0.6091(6) 0.1750(5) 0.188(6) Uani 1 1 d . . . . .
H83A H -0.281402 0.605055 0.166998 0.282 Uiso 1 1 calc R U . . .
H83B H -0.168084 0.652677 0.183764 0.282 Uiso 1 1 calc R U . . .
H83C H -0.151018 0.596022 0.142086 0.282 Uiso 1 1 calc R U . . .
C84 C 0.0376(6) 0.6305(3) 0.2626(3) 0.0772(18) Uani 1 1 d . . . . .
H84A H -0.035975 0.657344 0.266283 0.093 Uiso 1 1 calc R U . . .
H84B H 0.090796 0.651970 0.237803 0.093 Uiso 1 1 calc R U . . .
C85 C 0.1102(9) 0.6215(3) 0.3185(3) 0.110(3) Uani 1 1 d . . . . .
H85A H 0.137568 0.662133 0.334271 0.164 Uiso 1 1 calc R U . . .
H85B H 0.057297 0.600962 0.343439 0.164 Uiso 1 1 calc R U . . .
H85C H 0.184012 0.595591 0.314970 0.164 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 1.603(7) . ?
B1 H1A 1.37(4) . ?
B1 H1B 1.22(5) . ?
B1 H1C 1.19(7) . ?
B2 C21 1.619(6) . ?
B2 C11 1.623(7) . ?
B2 C31 1.632(7) . ?
B2 H1A 1.30(4) . ?
C1 C6 1.402(7) . ?
C1 C2 1.397(6) . ?
C2 C3 1.393(6) . ?
C2 C12 1.496(7) . ?
C3 C4 1.382(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.374(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.404(7) . ?
C5 C7 1.529(8) . ?
C6 H6 0.9500 . ?
C7 C10' 1.548(12) . ?
C7 C8 1.506(14) . ?
C7 C9' 1.514(11) . ?
C7 C8' 1.489(13) . ?
C7 C10 1.584(13) . ?
C7 C9 1.493(16) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C8' H8'1 0.9800 . ?
C8' H8'2 0.9800 . ?
C8' H8'3 0.9800 . ?
C9' H9'1 0.9800 . ?
C9' H9'2 0.9800 . ?
C9' H9'3 0.9800 . ?
C10' H10D 0.9800 . ?
C10' H10E 0.9800 . ?
C10' H10F 0.9800 . ?
C11 C16 1.399(6) . ?
C11 C12 1.414(6) . ?
C12 C13 1.398(7) . ?
C13 C14 1.372(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.405(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.404(7) . ?
C15 C17 1.516(7) . ?
C16 H16 0.9500 . ?
C17 C18' 1.418(16) . ?
C17 C19' 1.53(4) . ?
C17 C20' 1.546(14) . ?
C17 C19 1.571(15) . ?
C17 C20 1.58(3) . ?
C17 C18 1.592(18) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C18' H18D 0.9800 . ?
C18' H18E 0.9800 . ?
C18' H18F 0.9800 . ?
C19' H19D 0.9800 . ?
C19' H19E 0.9800 . ?
C19' H19F 0.9800 . ?
C20' H20D 0.9800 . ?
C20' H20E 0.9800 . ?
C20' H20F 0.9800 . ?
C21 C22 1.391(6) . ?
C21 C26 1.405(6) . ?
C22 C23 1.398(6) . ?
C22 C32 1.490(6) . ?
C23 C24 1.383(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.387(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.401(6) . ?
C25 C27 1.533(7) . ?
C26 H26 0.9500 . ?
C27 C29 1.493(7) . ?
C27 C28 1.527(8) . ?
C27 C30 1.570(7) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C36 1.388(6) . ?
C31 C32 1.421(6) . ?
C32 C33 1.382(6) . ?
C33 C34 1.385(7) . ?
C33 H33 0.9500 . ?
C34 C35 1.402(7) . ?
C34 H34 0.9500 . ?
C35 C36 1.407(7) . ?
C35 C37 1.550(8) . ?
C36 H36 0.9500 . ?
C37 C40 1.412(13) . ?
C37 C38' 1.460(17) . ?
C37 C38 1.549(18) . ?
C37 C40' 1.55(2) . ?
C37 C39' 1.55(3) . ?
C37 C39 1.704(19) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C38' H38D 0.9800 . ?
C38' H38E 0.9800 . ?
C38' H38F 0.9800 . ?
C39' H39D 0.9800 . ?
C39' H39E 0.9800 . ?
C39' H39F 0.9800 . ?
C40' H40D 0.9800 . ?
C40' H40E 0.9800 . ?
C40' H40F 0.9800 . ?
Li1 O81 1.924(10) . ?
Li1 O71 1.941(10) . ?
Li1 O51 1.943(10) . ?
Li1 O61 1.956(11) . ?
O51 C52 1.439(7) . ?
O51 C55 1.457(7) . ?
C52 C53 1.460(9) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.442(10) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.471(9) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
O61 C62' 1.422(12) . ?
O61 C65 1.442(10) . ?
O61 C65' 1.456(9) . ?
O61 C62 1.471(8) . ?
C62 C63 1.497(10) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.502(9) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C62' C63' 1.489(13) . ?
C62' H62C 0.9900 . ?
C62' H62D 0.9900 . ?
C63' C64 1.478(13) . ?
C63' H63C 0.9900 . ?
C63' H63D 0.9900 . ?
C64 C65 1.464(10) . ?
C64 C65' 1.507(10) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64 H64C 0.9900 . ?
C64 H64D 0.9900 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65' H65C 0.9900 . ?
C65' H65D 0.9900 . ?
O71 C75 1.423(6) . ?
O71 C72 1.426(6) . ?
C72 C73 1.462(8) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C74 1.532(8) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 C75 1.502(8) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
O81 C84 1.411(7) . ?
O81 C82 1.495(9) . ?
C82 C83 1.469(13) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 C85 1.479(9) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 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
C1 B1 H1A 113.3(18) . . ?
C1 B1 H1B 121(2) . . ?
H1A B1 H1B 99(3) . . ?
C1 B1 H1C 111(3) . . ?
H1A B1 H1C 92(4) . . ?
H1B B1 H1C 116(4) . . ?
C21 B2 C11 118.1(4) . . ?
C21 B2 C31 100.3(3) . . ?
C11 B2 C31 117.0(4) . . ?
C21 B2 H1A 94.9(17) . . ?
C11 B2 H1A 117.1(19) . . ?
C31 B2 H1A 106.1(19) . . ?
C6 C1 C2 117.8(4) . . ?
C6 C1 B1 119.7(5) . . ?
C2 C1 B1 122.5(5) . . ?
C3 C2 C1 118.9(5) . . ?
C3 C2 C12 118.8(4) . . ?
C1 C2 C12 122.3(4) . . ?
C4 C3 C2 121.9(5) . . ?
C4 C3 H3 119.1 . . ?
C2 C3 H3 119.1 . . ?
C5 C4 C3 121.1(5) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C4 C5 C6 116.9(5) . . ?
C4 C5 C7 121.5(5) . . ?
C6 C5 C7 121.6(5) . . ?
C1 C6 C5 123.4(5) . . ?
C1 C6 H6 118.3 . . ?
C5 C6 H6 118.3 . . ?
C10' C7 C9' 104.4(9) . . ?
C10' C7 C5 112.5(7) . . ?
C8 C7 C5 113.5(10) . . ?
C9' C7 C5 110.5(6) . . ?
C10' C7 C8' 114.3(10) . . ?
C9' C7 C8' 107.3(10) . . ?
C5 C7 C8' 107.6(10) . . ?
C8 C7 C10 100.4(11) . . ?
C5 C7 C10 107.2(9) . . ?
C8 C7 C9 114.7(16) . . ?
C5 C7 C9 115.7(15) . . ?
C10 C7 C9 103.2(14) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C8' H8'1 109.5 . . ?
C7 C8' H8'2 109.5 . . ?
H8'1 C8' H8'2 109.5 . . ?
C7 C8' H8'3 109.5 . . ?
H8'1 C8' H8'3 109.5 . . ?
H8'2 C8' H8'3 109.5 . . ?
C7 C9' H9'1 109.5 . . ?
C7 C9' H9'2 109.5 . . ?
H9'1 C9' H9'2 109.5 . . ?
C7 C9' H9'3 109.5 . . ?
H9'1 C9' H9'3 109.5 . . ?
H9'2 C9' H9'3 109.5 . . ?
C7 C10' H10D 109.5 . . ?
C7 C10' H10E 109.5 . . ?
H10D C10' H10E 109.5 . . ?
C7 C10' H10F 109.5 . . ?
H10D C10' H10F 109.5 . . ?
H10E C10' H10F 109.5 . . ?
C16 C11 C12 117.1(4) . . ?
C16 C11 B2 118.0(4) . . ?
C12 C11 B2 124.6(4) . . ?
C13 C12 C11 118.5(4) . . ?
C13 C12 C2 120.6(4) . . ?
C11 C12 C2 120.9(4) . . ?
C14 C13 C12 122.9(5) . . ?
C14 C13 H13 118.6 . . ?
C12 C13 H13 118.6 . . ?
C13 C14 C15 120.8(5) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 H14 119.6 . . ?
C16 C15 C14 115.6(4) . . ?
C16 C15 C17 123.6(5) . . ?
C14 C15 C17 120.8(5) . . ?
C11 C16 C15 125.1(4) . . ?
C11 C16 H16 117.4 . . ?
C15 C16 H16 117.4 . . ?
C18' C17 C15 115.4(8) . . ?
C18' C17 C19' 95.5(17) . . ?
C15 C17 C19' 110.5(14) . . ?
C18' C17 C20' 111.7(12) . . ?
C15 C17 C20' 108.6(6) . . ?
C19' C17 C20' 115(2) . . ?
C15 C17 C19 107.2(6) . . ?
C15 C17 C20 111.0(11) . . ?
C19 C17 C20 121.4(15) . . ?
C15 C17 C18 111.7(8) . . ?
C19 C17 C18 104.1(9) . . ?
C20 C17 C18 100.9(17) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C18' H18D 109.5 . . ?
C17 C18' H18E 109.5 . . ?
H18D C18' H18E 109.5 . . ?
C17 C18' H18F 109.5 . . ?
H18D C18' H18F 109.5 . . ?
H18E C18' H18F 109.5 . . ?
C17 C19' H19D 109.5 . . ?
C17 C19' H19E 109.5 . . ?
H19D C19' H19E 109.5 . . ?
C17 C19' H19F 109.5 . . ?
H19D C19' H19F 109.5 . . ?
H19E C19' H19F 109.5 . . ?
C17 C20' H20D 109.5 . . ?
C17 C20' H20E 109.5 . . ?
H20D C20' H20E 109.5 . . ?
C17 C20' H20F 109.5 . . ?
H20D C20' H20F 109.5 . . ?
H20E C20' H20F 109.5 . . ?
C22 C21 C26 118.4(4) . . ?
C22 C21 B2 109.7(4) . . ?
C26 C21 B2 131.9(4) . . ?
C21 C22 C23 120.8(4) . . ?
C21 C22 C32 110.8(4) . . ?
C23 C22 C32 128.4(5) . . ?
C24 C23 C22 119.0(5) . . ?
C24 C23 H23 120.5 . . ?
C22 C23 H23 120.5 . . ?
C23 C24 C25 122.4(4) . . ?
C23 C24 H24 118.8 . . ?
C25 C24 H24 118.8 . . ?
C24 C25 C26 117.4(4) . . ?
C24 C25 C27 120.8(4) . . ?
C26 C25 C27 121.8(4) . . ?
C21 C26 C25 121.9(4) . . ?
C21 C26 H26 119.1 . . ?
C25 C26 H26 119.1 . . ?
C29 C27 C28 109.3(5) . . ?
C29 C27 C25 111.3(5) . . ?
C28 C27 C25 113.4(4) . . ?
C29 C27 C30 108.0(5) . . ?
C28 C27 C30 105.5(5) . . ?
C25 C27 C30 109.0(5) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C36 C31 C32 118.0(4) . . ?
C36 C31 B2 133.9(4) . . ?
C32 C31 B2 108.0(4) . . ?
C33 C32 C31 120.3(4) . . ?
C33 C32 C22 128.7(4) . . ?
C31 C32 C22 111.0(4) . . ?
C32 C33 C34 120.1(4) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C33 C34 C35 122.0(5) . . ?
C33 C34 H34 119.0 . . ?
C35 C34 H34 119.0 . . ?
C34 C35 C36 116.8(4) . . ?
C34 C35 C37 120.8(5) . . ?
C36 C35 C37 122.4(5) . . ?
C31 C36 C35 122.8(4) . . ?
C31 C36 H36 118.6 . . ?
C35 C36 H36 118.6 . . ?
C40 C37 C38 114.9(9) . . ?
C40 C37 C35 116.5(7) . . ?
C38' C37 C35 116.6(8) . . ?
C38 C37 C35 110.6(7) . . ?
C38' C37 C40' 114.0(12) . . ?
C35 C37 C40' 107.5(10) . . ?
C38' C37 C39' 107.3(14) . . ?
C35 C37 C39' 109.4(11) . . ?
C40' C37 C39' 100.7(14) . . ?
C40 C37 C39 102.6(9) . . ?
C38 C37 C39 103.9(11) . . ?
C35 C37 C39 106.9(8) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C37 C38' H38D 109.5 . . ?
C37 C38' H38E 109.5 . . ?
H38D C38' H38E 109.5 . . ?
C37 C38' H38F 109.5 . . ?
H38D C38' H38F 109.5 . . ?
H38E C38' H38F 109.5 . . ?
C37 C39' H39D 109.5 . . ?
C37 C39' H39E 109.5 . . ?
H39D C39' H39E 109.5 . . ?
C37 C39' H39F 109.5 . . ?
H39D C39' H39F 109.5 . . ?
H39E C39' H39F 109.5 . . ?
C37 C40' H40D 109.5 . . ?
C37 C40' H40E 109.5 . . ?
H40D C40' H40E 109.5 . . ?
C37 C40' H40F 109.5 . . ?
H40D C40' H40F 109.5 . . ?
H40E C40' H40F 109.5 . . ?
O81 Li1 O71 112.2(5) . . ?
O81 Li1 O51 108.6(4) . . ?
O71 Li1 O51 108.2(5) . . ?
O81 Li1 O61 114.9(5) . . ?
O71 Li1 O61 107.4(4) . . ?
O51 Li1 O61 105.1(5) . . ?
C52 O51 C55 109.5(5) . . ?
C52 O51 Li1 125.1(5) . . ?
C55 O51 Li1 125.2(5) . . ?
O51 C52 C53 105.4(6) . . ?
O51 C52 H52A 110.7 . . ?
C53 C52 H52A 110.7 . . ?
O51 C52 H52B 110.7 . . ?
C53 C52 H52B 110.7 . . ?
H52A C52 H52B 108.8 . . ?
C54 C53 C52 108.6(7) . . ?
C54 C53 H53A 110.0 . . ?
C52 C53 H53A 110.0 . . ?
C54 C53 H53B 110.0 . . ?
C52 C53 H53B 110.0 . . ?
H53A C53 H53B 108.3 . . ?
C53 C54 C55 107.4(6) . . ?
C53 C54 H54A 110.2 . . ?
C55 C54 H54A 110.2 . . ?
C53 C54 H54B 110.2 . . ?
C55 C54 H54B 110.2 . . ?
H54A C54 H54B 108.5 . . ?
O51 C55 C54 106.1(6) . . ?
O51 C55 H55A 110.5 . . ?
C54 C55 H55A 110.5 . . ?
O51 C55 H55B 110.5 . . ?
C54 C55 H55B 110.5 . . ?
H55A C55 H55B 108.7 . . ?
C62' O61 C65' 111.8(8) . . ?
C65 O61 C62 109.4(6) . . ?
C62' O61 Li1 127.4(7) . . ?
C65 O61 Li1 123.1(5) . . ?
C65' O61 Li1 120.7(5) . . ?
C62 O61 Li1 126.3(5) . . ?
O61 C62 C63 106.4(6) . . ?
O61 C62 H62A 110.4 . . ?
C63 C62 H62A 110.4 . . ?
O61 C62 H62B 110.4 . . ?
C63 C62 H62B 110.4 . . ?
H62A C62 H62B 108.6 . . ?
C62 C63 C64 105.4(6) . . ?
C62 C63 H63A 110.7 . . ?
C64 C63 H63A 110.7 . . ?
C62 C63 H63B 110.7 . . ?
C64 C63 H63B 110.7 . . ?
H63A C63 H63B 108.8 . . ?
O61 C62' C63' 106.0(10) . . ?
O61 C62' H62C 110.5 . . ?
C63' C62' H62C 110.5 . . ?
O61 C62' H62D 110.5 . . ?
C63' C62' H62D 110.5 . . ?
H62C C62' H62D 108.7 . . ?
C64 C63' C62' 108.0(10) . . ?
C64 C63' H63C 110.1 . . ?
C62' C63' H63C 110.1 . . ?
C64 C63' H63D 110.1 . . ?
C62' C63' H63D 110.1 . . ?
H63C C63' H63D 108.4 . . ?
C65 C64 C63 107.4(6) . . ?
C63' C64 C65' 107.1(7) . . ?
C65 C64 H64A 110.2 . . ?
C63 C64 H64A 110.2 . . ?
C65 C64 H64B 110.2 . . ?
C63 C64 H64B 110.2 . . ?
H64A C64 H64B 108.5 . . ?
C63' C64 H64C 110.3 . . ?
C65' C64 H64C 110.3 . . ?
C63' C64 H64D 110.3 . . ?
C65' C64 H64D 110.3 . . ?
H64C C64 H64D 108.5 . . ?
O61 C65 C64 108.1(7) . . ?
O61 C65 H65A 110.1 . . ?
C64 C65 H65A 110.1 . . ?
O61 C65 H65B 110.1 . . ?
C64 C65 H65B 110.1 . . ?
H65A C65 H65B 108.4 . . ?
O61 C65' C64 105.1(6) . . ?
O61 C65' H65C 110.7 . . ?
C64 C65' H65C 110.7 . . ?
O61 C65' H65D 110.7 . . ?
C64 C65' H65D 110.7 . . ?
H65C C65' H65D 108.8 . . ?
C75 O71 C72 112.7(6) . . ?
C75 O71 Li1 124.5(5) . . ?
C72 O71 Li1 122.5(5) . . ?
O71 C72 C73 106.3(7) . . ?
O71 C72 H72A 110.5 . . ?
C73 C72 H72A 110.5 . . ?
O71 C72 H72B 110.5 . . ?
C73 C72 H72B 110.5 . . ?
H72A C72 H72B 108.7 . . ?
C72 C73 C74 103.7(9) . . ?
C72 C73 H73A 111.0 . . ?
C74 C73 H73A 111.0 . . ?
C72 C73 H73B 111.0 . . ?
C74 C73 H73B 111.0 . . ?
H73A C73 H73B 109.0 . . ?
C75 C74 C73 104.7(9) . . ?
C75 C74 H74A 110.8 . . ?
C73 C74 H74A 110.8 . . ?
C75 C74 H74B 110.8 . . ?
C73 C74 H74B 110.8 . . ?
H74A C74 H74B 108.9 . . ?
O71 C75 C74 100.3(7) . . ?
O71 C75 H75A 111.7 . . ?
C74 C75 H75A 111.7 . . ?
O71 C75 H75B 111.7 . . ?
C74 C75 H75B 111.7 . . ?
H75A C75 H75B 109.5 . . ?
C84 O81 C82 113.7(5) . . ?
C84 O81 Li1 124.6(4) . . ?
C82 O81 Li1 121.6(5) . . ?
C83 C82 O81 112.7(8) . . ?
C83 C82 H82A 109.1 . . ?
O81 C82 H82A 109.1 . . ?
C83 C82 H82B 109.1 . . ?
O81 C82 H82B 109.1 . . ?
H82A C82 H82B 107.8 . . ?
C82 C83 H83A 109.5 . . ?
C82 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C82 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
O81 C84 C85 111.9(5) . . ?
O81 C84 H84A 109.2 . . ?
C85 C84 H84A 109.2 . . ?
O81 C84 H84B 109.2 . . ?
C85 C84 H84B 109.2 . . ?
H84A C84 H84B 107.9 . . ?
C84 C85 H85A 109.5 . . ?
C84 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C84 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 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
C6 C1 C2 C3 -0.8(7) . . . . ?
B1 C1 C2 C3 178.5(5) . . . . ?
C6 C1 C2 C12 178.9(5) . . . . ?
B1 C1 C2 C12 -1.7(7) . . . . ?
C1 C2 C3 C4 0.5(8) . . . . ?
C12 C2 C3 C4 -179.3(5) . . . . ?
C2 C3 C4 C5 0.8(10) . . . . ?
C3 C4 C5 C6 -1.6(10) . . . . ?
C3 C4 C5 C7 179.5(7) . . . . ?
C2 C1 C6 C5 0.0(9) . . . . ?
B1 C1 C6 C5 -179.4(6) . . . . ?
C4 C5 C6 C1 1.2(9) . . . . ?
C7 C5 C6 C1 -179.9(6) . . . . ?
C4 C5 C7 C10' -24.2(11) . . . . ?
C6 C5 C7 C10' 157.0(8) . . . . ?
C4 C5 C7 C8 153.1(12) . . . . ?
C6 C5 C7 C8 -25.7(14) . . . . ?
C4 C5 C7 C9' -140.4(8) . . . . ?
C6 C5 C7 C9' 40.7(10) . . . . ?
C4 C5 C7 C8' 102.7(11) . . . . ?
C6 C5 C7 C8' -76.2(11) . . . . ?
C4 C5 C7 C10 43.2(12) . . . . ?
C6 C5 C7 C10 -135.6(10) . . . . ?
C4 C5 C7 C9 -71.3(17) . . . . ?
C6 C5 C7 C9 109.9(16) . . . . ?
C21 B2 C11 C16 -18.1(6) . . . . ?
C31 B2 C11 C16 101.9(5) . . . . ?
C21 B2 C11 C12 168.5(4) . . . . ?
C31 B2 C11 C12 -71.5(6) . . . . ?
C16 C11 C12 C13 2.3(6) . . . . ?
B2 C11 C12 C13 175.7(4) . . . . ?
C16 C11 C12 C2 -176.5(4) . . . . ?
B2 C11 C12 C2 -3.0(7) . . . . ?
C3 C2 C12 C13 -35.0(7) . . . . ?
C1 C2 C12 C13 145.3(5) . . . . ?
C3 C2 C12 C11 143.8(5) . . . . ?
C1 C2 C12 C11 -36.0(7) . . . . ?
C11 C12 C13 C14 -2.5(8) . . . . ?
C2 C12 C13 C14 176.2(5) . . . . ?
C12 C13 C14 C15 1.8(8) . . . . ?
C13 C14 C15 C16 -0.9(7) . . . . ?
C13 C14 C15 C17 178.7(5) . . . . ?
C12 C11 C16 C15 -1.5(7) . . . . ?
B2 C11 C16 C15 -175.4(4) . . . . ?
C14 C15 C16 C11 0.8(7) . . . . ?
C17 C15 C16 C11 -178.8(5) . . . . ?
C16 C15 C17 C18' -10.9(12) . . . . ?
C14 C15 C17 C18' 169.6(10) . . . . ?
C16 C15 C17 C19' 96(2) . . . . ?
C14 C15 C17 C19' -84(2) . . . . ?
C16 C15 C17 C20' -137.2(8) . . . . ?
C14 C15 C17 C20' 43.3(9) . . . . ?
C16 C15 C17 C19 126.3(8) . . . . ?
C14 C15 C17 C19 -53.2(9) . . . . ?
C16 C15 C17 C20 -99.0(15) . . . . ?
C14 C15 C17 C20 81.5(15) . . . . ?
C16 C15 C17 C18 12.8(11) . . . . ?
C14 C15 C17 C18 -166.7(10) . . . . ?
C11 B2 C21 C22 124.7(4) . . . . ?
C31 B2 C21 C22 -3.7(5) . . . . ?
C11 B2 C21 C26 -52.9(7) . . . . ?
C31 B2 C21 C26 178.8(5) . . . . ?
C26 C21 C22 C23 1.5(7) . . . . ?
B2 C21 C22 C23 -176.4(4) . . . . ?
C26 C21 C22 C32 -178.5(4) . . . . ?
B2 C21 C22 C32 3.6(5) . . . . ?
C21 C22 C23 C24 -1.2(7) . . . . ?
C32 C22 C23 C24 178.8(5) . . . . ?
C22 C23 C24 C25 -1.0(8) . . . . ?
C23 C24 C25 C26 2.7(7) . . . . ?
C23 C24 C25 C27 -178.7(5) . . . . ?
C22 C21 C26 C25 0.3(7) . . . . ?
B2 C21 C26 C25 177.6(4) . . . . ?
C24 C25 C26 C21 -2.3(7) . . . . ?
C27 C25 C26 C21 179.2(4) . . . . ?
C24 C25 C27 C29 -60.0(7) . . . . ?
C26 C25 C27 C29 118.5(6) . . . . ?
C24 C25 C27 C28 176.4(5) . . . . ?
C26 C25 C27 C28 -5.2(7) . . . . ?
C24 C25 C27 C30 59.1(6) . . . . ?
C26 C25 C27 C30 -122.4(5) . . . . ?
C21 B2 C31 C36 179.3(5) . . . . ?
C11 B2 C31 C36 50.2(7) . . . . ?
C21 B2 C31 C32 2.5(5) . . . . ?
C11 B2 C31 C32 -126.6(4) . . . . ?
C36 C31 C32 C33 1.1(7) . . . . ?
B2 C31 C32 C33 178.5(4) . . . . ?
C36 C31 C32 C22 -178.0(4) . . . . ?
B2 C31 C32 C22 -0.6(5) . . . . ?
C21 C22 C32 C33 179.1(5) . . . . ?
C23 C22 C32 C33 -1.0(8) . . . . ?
C21 C22 C32 C31 -1.9(5) . . . . ?
C23 C22 C32 C31 178.1(5) . . . . ?
C31 C32 C33 C34 -0.1(7) . . . . ?
C22 C32 C33 C34 178.8(5) . . . . ?
C32 C33 C34 C35 -1.1(8) . . . . ?
C33 C34 C35 C36 1.2(8) . . . . ?
C33 C34 C35 C37 -176.6(6) . . . . ?
C32 C31 C36 C35 -0.9(7) . . . . ?
B2 C31 C36 C35 -177.5(5) . . . . ?
C34 C35 C36 C31 -0.2(8) . . . . ?
C37 C35 C36 C31 177.5(6) . . . . ?
C34 C35 C37 C40 -179.1(9) . . . . ?
C36 C35 C37 C40 3.2(12) . . . . ?
C34 C35 C37 C38' -9.1(13) . . . . ?
C36 C35 C37 C38' 173.3(11) . . . . ?
C34 C35 C37 C38 -45.5(12) . . . . ?
C36 C35 C37 C38 136.9(10) . . . . ?
C34 C35 C37 C40' -138.5(12) . . . . ?
C36 C35 C37 C40' 43.8(13) . . . . ?
C34 C35 C37 C39' 112.9(13) . . . . ?
C36 C35 C37 C39' -64.7(14) . . . . ?
C34 C35 C37 C39 67.0(10) . . . . ?
C36 C35 C37 C39 -110.6(9) . . . . ?
C55 O51 C52 C53 16.5(10) . . . . ?
Li1 O51 C52 C53 -160.4(7) . . . . ?
O51 C52 C53 C54 -17.4(13) . . . . ?
C52 C53 C54 C55 11.9(14) . . . . ?
C52 O51 C55 C54 -9.4(9) . . . . ?
Li1 O51 C55 C54 167.5(7) . . . . ?
C53 C54 C55 O51 -1.7(12) . . . . ?
C65 O61 C62 C63 12.0(11) . . . . ?
Li1 O61 C62 C63 179.5(6) . . . . ?
O61 C62 C63 C64 -17.8(10) . . . . ?
C65' O61 C62' C63' 15(2) . . . . ?
Li1 O61 C62' C63' -168.9(13) . . . . ?
O61 C62' C63' C64 -11(2) . . . . ?
C62' C63' C64 C65' 4(2) . . . . ?
C62 C63 C64 C65 17.4(12) . . . . ?
C62 O61 C65 C64 -1.0(13) . . . . ?
Li1 O61 C65 C64 -169.0(7) . . . . ?
C63 C64 C65 O61 -10.3(13) . . . . ?
C62' O61 C65' C64 -12.7(13) . . . . ?
Li1 O61 C65' C64 171.0(5) . . . . ?
C63' C64 C65' O61 4.9(14) . . . . ?
C75 O71 C72 C73 11.8(13) . . . . ?
Li1 O71 C72 C73 -174.4(9) . . . . ?
O71 C72 C73 C74 11.2(16) . . . . ?
C72 C73 C74 C75 -28.8(17) . . . . ?
C72 O71 C75 C74 -29.3(11) . . . . ?
Li1 O71 C75 C74 157.0(9) . . . . ?
C73 C74 C75 O71 34.5(14) . . . . ?
C84 O81 C82 C83 71.5(9) . . . . ?
Li1 O81 C82 C83 -111.0(9) . . . . ?
C82 O81 C84 C85 122.6(7) . . . . ?
Li1 O81 C84 C85 -54.8(8) . . . . ?

_refine_diff_density_max         0.933
_refine_diff_density_min         -0.296
_refine_diff_density_rms         0.064


####################################################################### 
# 
# 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_wa2477
_database_code_depnum_ccdc_archive 'CCDC 1819694'
_audit_update_record             
;
2018-01-26 deposited with the CCDC.
2018-03-19 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         'C44 H56 B2'
_chemical_formula_sum            'C44 H56 B2'
_chemical_formula_weight         606.50

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'

_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                   5.9740(9)
_cell_length_b                   14.639(2)
_cell_length_c                   21.461(3)
_cell_angle_alpha                82.273(12)
_cell_angle_beta                 89.910(12)
_cell_angle_gamma                86.790(12)
_cell_volume                     1856.9(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9535
_cell_measurement_theta_min      3.37
_cell_measurement_theta_max      25.91

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.085
_exptl_crystal_F_000             660
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.060
_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  0.451
_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     0.7107
_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            16800
_diffrn_reflns_av_unetI/netI     0.2128
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.416
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             16800
_reflns_number_gt                6935
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 _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)+(0.0214P)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         16800
_refine_ls_number_parameters     416
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1850
_refine_ls_R_factor_gt           0.0880
_refine_ls_wR_factor_ref         0.1839
_refine_ls_wR_factor_gt          0.1686
_refine_ls_goodness_of_fit_ref   1.207
_refine_ls_restrained_S_all      1.207
_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 0.0578(11) 0.5228(5) -0.5963(4) 0.0219(18) Uani 1 1 d . . . . .
C1 C 0.2395(10) 0.5539(5) -0.5522(3) 0.0245(16) Uani 1 1 d . . . . .
H1A H 0.322361 0.602834 -0.577072 0.029 Uiso 1 1 calc R U . . .
H1B H 0.160306 0.582378 -0.518453 0.029 Uiso 1 1 calc R U . . .
C2 C 0.4150(9) 0.4795(5) -0.5204(3) 0.0231(15) Uani 1 1 d . . . . .
H2A H 0.496476 0.450109 -0.553361 0.028 Uiso 1 1 calc R U . . .
H2B H 0.335878 0.431052 -0.493823 0.028 Uiso 1 1 calc R U . . .
C11 C 0.0145(10) 0.4269(5) -0.6163(3) 0.0227(16) Uani 1 1 d . . . . .
C12 C -0.1691(10) 0.4368(5) -0.6585(3) 0.0231(16) Uani 1 1 d . . . . .
C13 C -0.2450(10) 0.3625(5) -0.6843(3) 0.0283(17) Uani 1 1 d . . . . .
H13 H -0.362905 0.370972 -0.714493 0.034 Uiso 1 1 calc R U . . .
C14 C -0.1448(10) 0.2747(5) -0.6650(3) 0.0222(15) Uani 1 1 d . . . . .
H14 H -0.197548 0.223692 -0.682580 0.027 Uiso 1 1 calc R U . . .
C15 C 0.0265(9) 0.2590(5) -0.6216(3) 0.0205(15) Uani 1 1 d . . . . .
C16 C 0.1085(10) 0.3370(5) -0.5983(3) 0.0242(16) Uani 1 1 d . . . . .
H16 H 0.230951 0.328242 -0.569488 0.029 Uiso 1 1 calc R U . . .
C17 C 0.1263(10) 0.1618(5) -0.5951(3) 0.0262(16) Uani 1 1 d . . . . .
C18 C 0.0509(12) 0.1432(6) -0.5255(4) 0.044(2) Uani 1 1 d . . . . .
H18A H -0.113231 0.147628 -0.523612 0.067 Uiso 1 1 calc R U . . .
H18B H 0.106639 0.081225 -0.507161 0.067 Uiso 1 1 calc R U . . .
H18C H 0.111634 0.189085 -0.501827 0.067 Uiso 1 1 calc R U . . .
C19 C 0.0334(12) 0.0878(5) -0.6313(4) 0.043(2) Uani 1 1 d . . . . .
H19A H -0.130703 0.090934 -0.629023 0.065 Uiso 1 1 calc R U . . .
H19B H 0.079515 0.098901 -0.675362 0.065 Uiso 1 1 calc R U . . .
H19C H 0.092221 0.026489 -0.612409 0.065 Uiso 1 1 calc R U . . .
C20 C 0.3793(11) 0.1555(5) -0.5994(4) 0.041(2) Uani 1 1 d . . . . .
H20A H 0.441311 0.202107 -0.576637 0.061 Uiso 1 1 calc R U . . .
H20B H 0.436621 0.093860 -0.580653 0.061 Uiso 1 1 calc R U . . .
H20C H 0.423915 0.166272 -0.643607 0.061 Uiso 1 1 calc R U . . .
C21 C -0.1342(9) 0.5884(5) -0.6315(3) 0.0230(16) Uani 1 1 d . . . . .
C22 C -0.2585(9) 0.5349(5) -0.6674(3) 0.0187(15) Uani 1 1 d . . . . .
C23 C -0.4391(11) 0.5744(5) -0.7044(3) 0.0301(18) Uani 1 1 d . . . . .
H23 H -0.518799 0.538644 -0.729796 0.036 Uiso 1 1 calc R U . . .
C24 C -0.5013(11) 0.6685(5) -0.7034(3) 0.0293(17) Uani 1 1 d . . . . .
H24 H -0.623217 0.695833 -0.729035 0.035 Uiso 1 1 calc R U . . .
C25 C -0.3914(10) 0.7225(5) -0.6666(3) 0.0220(15) Uani 1 1 d . . . . .
C26 C -0.2043(9) 0.6814(5) -0.6312(3) 0.0232(16) Uani 1 1 d . . . . .
H26 H -0.123512 0.717799 -0.606566 0.028 Uiso 1 1 calc R U . . .
C27 C -0.4740(10) 0.8221(5) -0.6609(3) 0.0269(16) Uani 1 1 d . . . . .
C28 C -0.2828(11) 0.8876(5) -0.6644(4) 0.0381(19) Uani 1 1 d . . . . .
H28A H -0.168379 0.863599 -0.632811 0.057 Uiso 1 1 calc R U . . .
H28B H -0.216173 0.892655 -0.706357 0.057 Uiso 1 1 calc R U . . .
H28C H -0.341320 0.948736 -0.656141 0.057 Uiso 1 1 calc R U . . .
C29 C -0.5860(11) 0.8210(5) -0.5951(4) 0.0378(19) Uani 1 1 d . . . . .
H29A H -0.477133 0.795906 -0.562251 0.057 Uiso 1 1 calc R U . . .
H29B H -0.635948 0.884063 -0.589029 0.057 Uiso 1 1 calc R U . . .
H29C H -0.715220 0.782301 -0.592758 0.057 Uiso 1 1 calc R U . . .
C30 C -0.6476(11) 0.8612(5) -0.7102(4) 0.0383(19) Uani 1 1 d . . . . .
H30A H -0.772072 0.820141 -0.708835 0.057 Uiso 1 1 calc R U . . .
H30B H -0.704105 0.922454 -0.701739 0.057 Uiso 1 1 calc R U . . .
H30C H -0.578957 0.866374 -0.751955 0.057 Uiso 1 1 calc R U . . .
B1A B -0.4413(11) 0.5309(6) -0.9093(4) 0.0234(18) Uani 1 1 d . . . . .
C1A C -0.2558(10) 0.5594(4) -0.9594(3) 0.0232(16) Uani 1 1 d . . . . .
H1A1 H -0.331906 0.587463 -0.998863 0.028 Uiso 1 1 calc R U . . .
H1A2 H -0.169269 0.607741 -0.944092 0.028 Uiso 1 1 calc R U . . .
C2A C -0.0864(9) 0.4806(4) -0.9753(3) 0.0204(15) Uani 1 1 d . . . . .
H2A1 H -0.006598 0.452072 -0.936494 0.025 Uiso 1 1 calc R U . . .
H2A2 H -0.169011 0.432297 -0.991938 0.025 Uiso 1 1 calc R U . . .
C11A C -0.6332(10) 0.5991(5) -0.8867(3) 0.0231(16) Uani 1 1 d . . . . .
C12A C -0.7595(10) 0.5474(5) -0.8396(3) 0.0230(16) Uani 1 1 d . . . . .
C13A C -0.9402(10) 0.5884(5) -0.8123(3) 0.0279(18) Uani 1 1 d . . . . .
H13A H -1.026588 0.553356 -0.781557 0.033 Uiso 1 1 calc R U . . .
C14A C -0.9947(10) 0.6813(5) -0.8301(3) 0.0251(16) Uani 1 1 d . . . . .
H14A H -1.117494 0.709489 -0.810260 0.030 Uiso 1 1 calc R U . . .
C15A C -0.8770(10) 0.7352(5) -0.8761(3) 0.0242(16) Uani 1 1 d . . . . .
C16A C -0.6917(10) 0.6914(5) -0.9034(3) 0.0263(16) Uani 1 1 d . . . . .
H16A H -0.605356 0.726644 -0.934045 0.032 Uiso 1 1 calc R U . . .
C17A C -0.9552(10) 0.8367(5) -0.9016(3) 0.0272(16) Uani 1 1 d . . . . .
C18A C -0.7524(11) 0.8976(5) -0.9103(4) 0.043(2) Uani 1 1 d . . . . .
H18D H -0.676833 0.896955 -0.869701 0.065 Uiso 1 1 calc R U . . .
H18E H -0.647479 0.873622 -0.940095 0.065 Uiso 1 1 calc R U . . .
H18F H -0.803826 0.961078 -0.926562 0.065 Uiso 1 1 calc R U . . .
C19A C -1.0754(12) 0.8365(5) -0.9637(4) 0.042(2) Uani 1 1 d . . . . .
H19D H -1.203666 0.797443 -0.957294 0.063 Uiso 1 1 calc R U . . .
H19E H -1.128266 0.899656 -0.980244 0.063 Uiso 1 1 calc R U . . .
H19F H -0.971918 0.812201 -0.993777 0.063 Uiso 1 1 calc R U . . .
C20A C -1.1176(13) 0.8784(6) -0.8556(4) 0.049(2) Uani 1 1 d . . . . .
H20D H -1.248763 0.840942 -0.849125 0.073 Uiso 1 1 calc R U . . .
H20E H -1.041392 0.878976 -0.815282 0.073 Uiso 1 1 calc R U . . .
H20F H -1.165922 0.941632 -0.873228 0.073 Uiso 1 1 calc R U . . .
C21A C -0.4925(9) 0.4356(5) -0.8720(3) 0.0218(16) Uani 1 1 d . . . . .
C22A C -0.6765(9) 0.4487(5) -0.8316(3) 0.0215(16) Uani 1 1 d . . . . .
C23A C -0.7595(10) 0.3758(5) -0.7935(3) 0.0259(17) Uani 1 1 d . . . . .
H23A H -0.882537 0.385669 -0.766659 0.031 Uiso 1 1 calc R U . . .
C24A C -0.6625(10) 0.2865(5) -0.7943(3) 0.0258(16) Uani 1 1 d . . . . .
H24A H -0.717360 0.236516 -0.766773 0.031 Uiso 1 1 calc R U . . .
C25A C -0.4852(10) 0.2699(5) -0.8351(3) 0.0253(16) Uani 1 1 d . . . . .
C26A C -0.4019(10) 0.3455(5) -0.8728(3) 0.0258(17) Uani 1 1 d . . . . .
H26A H -0.279640 0.335456 -0.899847 0.031 Uiso 1 1 calc R U . . .
C27A C -0.3957(10) 0.1707(5) -0.8433(3) 0.0269(16) Uani 1 1 d . . . . .
C28A C -0.1398(11) 0.1657(5) -0.8374(4) 0.039(2) Uani 1 1 d . . . . .
H28D H -0.097366 0.178157 -0.795373 0.059 Uiso 1 1 calc R U . . .
H28E H -0.080193 0.103997 -0.843822 0.059 Uiso 1 1 calc R U . . .
H28F H -0.078186 0.211870 -0.869176 0.059 Uiso 1 1 calc R U . . .
C29A C -0.4647(12) 0.1515(5) -0.9085(3) 0.0359(18) Uani 1 1 d . . . . .
H29D H -0.409706 0.089060 -0.914687 0.054 Uiso 1 1 calc R U . . .
H29E H -0.628573 0.156685 -0.912254 0.054 Uiso 1 1 calc R U . . .
H29F H -0.400236 0.196515 -0.940564 0.054 Uiso 1 1 calc R U . . .
C30A C -0.4859(12) 0.0981(5) -0.7926(4) 0.042(2) Uani 1 1 d . . . . .
H30D H -0.440588 0.111058 -0.750994 0.063 Uiso 1 1 calc R U . . .
H30E H -0.649861 0.100109 -0.795325 0.063 Uiso 1 1 calc R U . . .
H30F H -0.424734 0.036590 -0.799237 0.063 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 C11 1.558(10) . ?
B1 C1 1.566(10) . ?
B1 C21 1.579(9) . ?
C1 C2 1.557(8) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C2 1.540(12) 2_664 ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C11 C16 1.406(10) . ?
C11 C12 1.412(9) . ?
C12 C13 1.383(10) . ?
C12 C22 1.491(10) . ?
C13 C14 1.398(10) . ?
C13 H13 0.9500 . ?
C14 C15 1.372(9) . ?
C14 H14 0.9500 . ?
C15 C16 1.419(9) . ?
C15 C17 1.546(9) . ?
C16 H16 0.9500 . ?
C17 C20 1.513(8) . ?
C17 C19 1.543(10) . ?
C17 C18 1.553(10) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C26 1.402(9) . ?
C21 C22 1.410(10) . ?
C22 C23 1.393(9) . ?
C23 C24 1.410(10) . ?
C23 H23 0.9500 . ?
C24 C25 1.381(10) . ?
C24 H24 0.9500 . ?
C25 C26 1.411(9) . ?
C25 C27 1.533(9) . ?
C26 H26 0.9500 . ?
C27 C30 1.516(10) . ?
C27 C28 1.528(10) . ?
C27 C29 1.560(9) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
B1A C21A 1.558(10) . ?
B1A C1A 1.577(9) . ?
B1A C11A 1.595(9) . ?
C1A C2A 1.563(8) . ?
C1A H1A1 0.9900 . ?
C1A H1A2 0.9900 . ?
C2A C2A 1.553(11) 2_563 ?
C2A H2A1 0.9900 . ?
C2A H2A2 0.9900 . ?
C11A C16A 1.377(9) . ?
C11A C12A 1.421(9) . ?
C12A C13A 1.374(8) . ?
C12A C22A 1.488(10) . ?
C13A C14A 1.383(10) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.393(9) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.414(8) . ?
C15A C17A 1.558(9) . ?
C16A H16A 0.9500 . ?
C17A C18A 1.541(10) . ?
C17A C19A 1.516(10) . ?
C17A C20A 1.542(9) . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 0.9800 . ?
C19A H19D 0.9800 . ?
C19A H19E 0.9800 . ?
C19A H19F 0.9800 . ?
C20A H20D 0.9800 . ?
C20A H20E 0.9800 . ?
C20A H20F 0.9800 . ?
C21A C26A 1.400(9) . ?
C21A C22A 1.419(8) . ?
C22A C23A 1.371(9) . ?
C23A C24A 1.401(10) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.405(8) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.394(9) . ?
C25A C27A 1.551(10) . ?
C26A H26A 0.9500 . ?
C27A C29A 1.526(10) . ?
C27A C30A 1.535(10) . ?
C27A C28A 1.531(9) . ?
C28A H28D 0.9800 . ?
C28A H28E 0.9800 . ?
C28A H28F 0.9800 . ?
C29A H29D 0.9800 . ?
C29A H29E 0.9800 . ?
C29A H29F 0.9800 . ?
C30A H30D 0.9800 . ?
C30A H30E 0.9800 . ?
C30A H30F 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
C11 B1 C1 131.7(6) . . ?
C11 B1 C21 103.2(6) . . ?
C1 B1 C21 125.1(6) . . ?
C2 C1 B1 118.3(6) . . ?
C2 C1 H1A 107.7 . . ?
B1 C1 H1A 107.7 . . ?
C2 C1 H1B 107.7 . . ?
B1 C1 H1B 107.7 . . ?
H1A C1 H1B 107.1 . . ?
C1 C2 C2 112.4(7) . 2_664 ?
C1 C2 H2A 109.1 . . ?
C2 C2 H2A 109.1 2_664 . ?
C1 C2 H2B 109.1 . . ?
C2 C2 H2B 109.1 2_664 . ?
H2A C2 H2B 107.9 . . ?
C16 C11 C12 117.2(6) . . ?
C16 C11 B1 133.7(6) . . ?
C12 C11 B1 109.0(5) . . ?
C13 C12 C11 121.7(6) . . ?
C13 C12 C22 129.0(6) . . ?
C11 C12 C22 109.3(6) . . ?
C12 C13 C14 118.7(6) . . ?
C12 C13 H13 120.6 . . ?
C14 C13 H13 120.6 . . ?
C15 C14 C13 122.8(7) . . ?
C15 C14 H14 118.6 . . ?
C13 C14 H14 118.6 . . ?
C14 C15 C16 117.3(6) . . ?
C14 C15 C17 123.9(6) . . ?
C16 C15 C17 118.8(6) . . ?
C11 C16 C15 122.2(6) . . ?
C11 C16 H16 118.9 . . ?
C15 C16 H16 118.9 . . ?
C20 C17 C19 108.4(6) . . ?
C20 C17 C18 110.5(6) . . ?
C19 C17 C18 108.7(6) . . ?
C20 C17 C15 111.9(6) . . ?
C19 C17 C15 110.7(6) . . ?
C18 C17 C15 106.7(5) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C26 C21 C22 118.4(6) . . ?
C26 C21 B1 133.9(7) . . ?
C22 C21 B1 107.6(6) . . ?
C23 C22 C21 120.9(6) . . ?
C23 C22 C12 128.3(7) . . ?
C21 C22 C12 110.8(6) . . ?
C22 C23 C24 118.6(7) . . ?
C22 C23 H23 120.7 . . ?
C24 C23 H23 120.7 . . ?
C25 C24 C23 122.4(6) . . ?
C25 C24 H24 118.8 . . ?
C23 C24 H24 118.8 . . ?
C24 C25 C26 117.7(6) . . ?
C24 C25 C27 122.0(6) . . ?
C26 C25 C27 120.2(6) . . ?
C21 C26 C25 121.9(7) . . ?
C21 C26 H26 119.1 . . ?
C25 C26 H26 119.1 . . ?
C30 C27 C28 108.1(6) . . ?
C30 C27 C25 113.4(6) . . ?
C28 C27 C25 112.5(5) . . ?
C30 C27 C29 107.7(5) . . ?
C28 C27 C29 108.0(6) . . ?
C25 C27 C29 107.0(5) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C21A B1A C1A 131.4(5) . . ?
C21A B1A C11A 103.1(5) . . ?
C1A B1A C11A 125.4(6) . . ?
C2A C1A B1A 116.7(5) . . ?
C2A C1A H1A1 108.1 . . ?
B1A C1A H1A1 108.1 . . ?
C2A C1A H1A2 108.1 . . ?
B1A C1A H1A2 108.1 . . ?
H1A1 C1A H1A2 107.3 . . ?
C2A C2A C1A 110.6(6) 2_563 . ?
C2A C2A H2A1 109.5 2_563 . ?
C1A C2A H2A1 109.5 . . ?
C2A C2A H2A2 109.5 2_563 . ?
C1A C2A H2A2 109.5 . . ?
H2A1 C2A H2A2 108.1 . . ?
C16A C11A C12A 118.8(6) . . ?
C16A C11A B1A 133.4(6) . . ?
C12A C11A B1A 107.7(6) . . ?
C13A C12A C11A 120.5(6) . . ?
C13A C12A C22A 129.4(6) . . ?
C11A C12A C22A 109.9(5) . . ?
C14A C13A C12A 119.2(6) . . ?
C14A C13A H13A 120.4 . . ?
C12A C13A H13A 120.4 . . ?
C13A C14A C15A 122.7(6) . . ?
C13A C14A H14A 118.7 . . ?
C15A C14A H14A 118.7 . . ?
C14A C15A C16A 117.0(6) . . ?
C14A C15A C17A 122.5(5) . . ?
C16A C15A C17A 120.3(6) . . ?
C11A C16A C15A 121.7(6) . . ?
C11A C16A H16A 119.1 . . ?
C15A C16A H16A 119.1 . . ?
C18A C17A C19A 110.6(6) . . ?
C18A C17A C20A 107.6(6) . . ?
C19A C17A C20A 108.8(6) . . ?
C18A C17A C15A 110.3(5) . . ?
C19A C17A C15A 108.2(6) . . ?
C20A C17A C15A 111.3(6) . . ?
C17A C18A H18D 109.5 . . ?
C17A C18A H18E 109.5 . . ?
H18D C18A H18E 109.5 . . ?
C17A C18A H18F 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C17A C19A H19D 109.5 . . ?
C17A C19A H19E 109.5 . . ?
H19D C19A H19E 109.5 . . ?
C17A C19A H19F 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
C17A C20A H20D 109.5 . . ?
C17A C20A H20E 109.5 . . ?
H20D C20A H20E 109.5 . . ?
C17A C20A H20F 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
C26A C21A C22A 117.9(6) . . ?
C26A C21A B1A 133.6(6) . . ?
C22A C21A B1A 108.5(5) . . ?
C23A C22A C21A 121.1(6) . . ?
C23A C22A C12A 128.3(5) . . ?
C21A C22A C12A 110.6(6) . . ?
C22A C23A C24A 119.8(6) . . ?
C22A C23A H23A 120.1 . . ?
C24A C23A H23A 120.1 . . ?
C23A C24A C25A 121.0(6) . . ?
C23A C24A H24A 119.5 . . ?
C25A C24A H24A 119.5 . . ?
C26A C25A C24A 117.9(6) . . ?
C26A C25A C27A 119.8(5) . . ?
C24A C25A C27A 122.0(6) . . ?
C21A C26A C25A 122.2(6) . . ?
C21A C26A H26A 118.9 . . ?
C25A C26A H26A 118.9 . . ?
C29A C27A C25A 108.1(6) . . ?
C29A C27A C30A 110.2(6) . . ?
C25A C27A C30A 112.0(5) . . ?
C29A C27A C28A 110.1(6) . . ?
C25A C27A C28A 108.4(6) . . ?
C30A C27A C28A 107.9(6) . . ?
C27A C28A H28D 109.5 . . ?
C27A C28A H28E 109.5 . . ?
H28D C28A H28E 109.5 . . ?
C27A C28A H28F 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
C27A C29A H29D 109.5 . . ?
C27A C29A H29E 109.5 . . ?
H29D C29A H29E 109.5 . . ?
C27A C29A H29F 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.5 . . ?
C27A C30A H30D 109.5 . . ?
C27A C30A H30E 109.5 . . ?
H30D C30A H30E 109.5 . . ?
C27A C30A H30F 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 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
C11 B1 C1 C2 -0.3(10) . . . . ?
C21 B1 C1 C2 179.2(6) . . . . ?
B1 C1 C2 C2 178.9(6) . . . 2_664 ?
C1 B1 C11 C16 6.2(12) . . . . ?
C21 B1 C11 C16 -173.4(7) . . . . ?
C1 B1 C11 C12 -178.5(7) . . . . ?
C21 B1 C11 C12 1.9(7) . . . . ?
C16 C11 C12 C13 -4.0(9) . . . . ?
B1 C11 C12 C13 179.8(6) . . . . ?
C16 C11 C12 C22 174.8(6) . . . . ?
B1 C11 C12 C22 -1.4(7) . . . . ?
C11 C12 C13 C14 3.8(9) . . . . ?
C22 C12 C13 C14 -174.7(6) . . . . ?
C12 C13 C14 C15 -0.2(10) . . . . ?
C13 C14 C15 C16 -2.8(9) . . . . ?
C13 C14 C15 C17 174.5(6) . . . . ?
C12 C11 C16 C15 0.8(9) . . . . ?
B1 C11 C16 C15 175.8(6) . . . . ?
C14 C15 C16 C11 2.4(9) . . . . ?
C17 C15 C16 C11 -174.9(6) . . . . ?
C14 C15 C17 C20 129.7(7) . . . . ?
C16 C15 C17 C20 -53.1(8) . . . . ?
C14 C15 C17 C19 8.7(8) . . . . ?
C16 C15 C17 C19 -174.1(6) . . . . ?
C14 C15 C17 C18 -109.3(7) . . . . ?
C16 C15 C17 C18 67.9(7) . . . . ?
C11 B1 C21 C26 174.7(7) . . . . ?
C1 B1 C21 C26 -4.9(11) . . . . ?
C11 B1 C21 C22 -1.7(7) . . . . ?
C1 B1 C21 C22 178.7(6) . . . . ?
C26 C21 C22 C23 3.6(9) . . . . ?
B1 C21 C22 C23 -179.3(6) . . . . ?
C26 C21 C22 C12 -176.1(6) . . . . ?
B1 C21 C22 C12 1.0(7) . . . . ?
C13 C12 C22 C23 -0.7(11) . . . . ?
C11 C12 C22 C23 -179.4(6) . . . . ?
C13 C12 C22 C21 178.9(6) . . . . ?
C11 C12 C22 C21 0.2(7) . . . . ?
C21 C22 C23 C24 -2.6(9) . . . . ?
C12 C22 C23 C24 177.0(6) . . . . ?
C22 C23 C24 C25 -0.8(10) . . . . ?
C23 C24 C25 C26 2.9(10) . . . . ?
C23 C24 C25 C27 -174.0(6) . . . . ?
C22 C21 C26 C25 -1.3(9) . . . . ?
B1 C21 C26 C25 -177.5(7) . . . . ?
C24 C25 C26 C21 -1.9(9) . . . . ?
C27 C25 C26 C21 175.1(6) . . . . ?
C24 C25 C27 C30 -13.7(9) . . . . ?
C26 C25 C27 C30 169.5(6) . . . . ?
C24 C25 C27 C28 -136.7(7) . . . . ?
C26 C25 C27 C28 46.5(8) . . . . ?
C24 C25 C27 C29 104.9(7) . . . . ?
C26 C25 C27 C29 -71.9(7) . . . . ?
C21A B1A C1A C2A -1.2(11) . . . . ?
C11A B1A C1A C2A -179.0(7) . . . . ?
B1A C1A C2A C2A -179.5(7) . . . 2_563 ?
C21A B1A C11A C16A -176.3(8) . . . . ?
C1A B1A C11A C16A 2.0(13) . . . . ?
C21A B1A C11A C12A 4.0(8) . . . . ?
C1A B1A C11A C12A -177.8(7) . . . . ?
C16A C11A C12A C13A 1.5(11) . . . . ?
B1A C11A C12A C13A -178.7(7) . . . . ?
C16A C11A C12A C22A 176.7(6) . . . . ?
B1A C11A C12A C22A -3.5(8) . . . . ?
C11A C12A C13A C14A -1.5(11) . . . . ?
C22A C12A C13A C14A -175.7(7) . . . . ?
C12A C13A C14A C15A 1.6(11) . . . . ?
C13A C14A C15A C16A -1.6(11) . . . . ?
C13A C14A C15A C17A 172.7(7) . . . . ?
C12A C11A C16A C15A -1.6(11) . . . . ?
B1A C11A C16A C15A 178.7(7) . . . . ?
C14A C15A C16A C11A 1.6(10) . . . . ?
C17A C15A C16A C11A -172.9(7) . . . . ?
C14A C15A C17A C18A 139.4(7) . . . . ?
C16A C15A C17A C18A -46.4(9) . . . . ?
C14A C15A C17A C19A -99.5(8) . . . . ?
C16A C15A C17A C19A 74.7(8) . . . . ?
C14A C15A C17A C20A 20.0(10) . . . . ?
C16A C15A C17A C20A -165.8(7) . . . . ?
C1A B1A C21A C26A -3.9(14) . . . . ?
C11A B1A C21A C26A 174.2(7) . . . . ?
C1A B1A C21A C22A 178.8(7) . . . . ?
C11A B1A C21A C22A -3.0(8) . . . . ?
C26A C21A C22A C23A 1.6(10) . . . . ?
B1A C21A C22A C23A 179.3(7) . . . . ?
C26A C21A C22A C12A -176.6(6) . . . . ?
B1A C21A C22A C12A 1.2(8) . . . . ?
C13A C12A C22A C23A -1.8(13) . . . . ?
C11A C12A C22A C23A -176.5(7) . . . . ?
C13A C12A C22A C21A 176.2(7) . . . . ?
C11A C12A C22A C21A 1.5(8) . . . . ?
C21A C22A C23A C24A -0.2(11) . . . . ?
C12A C22A C23A C24A 177.6(7) . . . . ?
C22A C23A C24A C25A -2.1(11) . . . . ?
C23A C24A C25A C26A 2.9(11) . . . . ?
C23A C24A C25A C27A -171.8(7) . . . . ?
C22A C21A C26A C25A -0.6(11) . . . . ?
B1A C21A C26A C25A -177.7(7) . . . . ?
C24A C25A C26A C21A -1.5(11) . . . . ?
C27A C25A C26A C21A 173.3(7) . . . . ?
C26A C25A C27A C29A -65.3(8) . . . . ?
C24A C25A C27A C29A 109.3(7) . . . . ?
C26A C25A C27A C30A 173.1(7) . . . . ?
C24A C25A C27A C30A -12.3(10) . . . . ?
C26A C25A C27A C28A 54.1(9) . . . . ?
C24A C25A C27A C28A -131.3(7) . . . . ?

_refine_diff_density_max         0.359
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.079


####################################################################### 
# 
# 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_wa2374
_database_code_depnum_ccdc_archive 'CCDC 1819690'
_audit_update_record             
;
2018-01-26 deposited with the CCDC.
2018-03-19 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         'C66 H98 B2 Li2 O7'
_chemical_formula_sum            'C66 H98 B2 Li2 O7'
_chemical_formula_weight         1038.94

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'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.9451(8)
_cell_length_b                   18.3459(7)
_cell_length_c                   27.0962(17)
_cell_angle_alpha                90
_cell_angle_beta                 101.393(5)
_cell_angle_gamma                90
_cell_volume                     6308.3(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    25981
_cell_measurement_theta_min      1.89
_cell_measurement_theta_max      25.63

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.094
_exptl_crystal_F_000             2264
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.068
_shelx_estimated_absorpt_T_min   0.984
_shelx_estimated_absorpt_T_max   0.997
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.732
_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            59630
_diffrn_reflns_av_unetI/netI     0.0819
_diffrn_reflns_av_R_equivalents  0.0915
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.893
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             11144
_reflns_number_gt                6198
_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)+(0.0654P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11144
_refine_ls_number_parameters     764
_refine_ls_number_restraints     72
_refine_ls_R_factor_all          0.1447
_refine_ls_R_factor_gt           0.0785
_refine_ls_wR_factor_ref         0.1797
_refine_ls_wR_factor_gt          0.1585
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_restrained_S_all      1.145
_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
Li1 Li 0.2047(5) 0.4021(3) 0.4840(3) 0.0678(18) Uani 1 1 d . . . . .
B1 B 0.1076(3) 0.2983(2) 0.50083(15) 0.0440(9) Uani 1 1 d . . . . .
H1 H 0.092(2) 0.3540(17) 0.4746(11) 0.051(9) Uiso 1 1 d . . . . .
B2 B 0.2513(3) 0.27504(19) 0.51978(13) 0.0366(8) Uani 1 1 d . . . . .
C1 C 0.0651(2) 0.30687(18) 0.55261(14) 0.0476(8) Uani 1 1 d . . . . .
C2 C 0.0403(3) 0.3115(2) 0.59368(14) 0.0522(9) Uani 1 1 d . . . . .
C3 C 0.0225(3) 0.3146(2) 0.64566(15) 0.0666(11) Uani 1 1 d . . . . .
C4 C -0.0925(3) 0.3026(3) 0.64827(17) 0.0871(14) Uani 1 1 d . . . . .
H4A H -0.100731 0.305138 0.683416 0.131 Uiso 1 1 calc R U . . .
H4B H -0.135863 0.340458 0.628664 0.131 Uiso 1 1 calc R U . . .
H4C H -0.115142 0.254593 0.634395 0.131 Uiso 1 1 calc R U . . .
C5 C 0.0552(4) 0.3889(3) 0.6691(2) 0.112(2) Uani 1 1 d . . . . .
H5A H 0.042967 0.390186 0.703600 0.168 Uiso 1 1 calc R U . . .
H5B H 0.130216 0.397077 0.669445 0.168 Uiso 1 1 calc R U . . .
H5C H 0.013537 0.427201 0.649149 0.168 Uiso 1 1 calc R U . . .
C6 C 0.0908(5) 0.2566(4) 0.67714(19) 0.120(2) Uani 1 1 d . . . . .
H6A H 0.079421 0.258234 0.711831 0.180 Uiso 1 1 calc R U . . .
H6B H 0.071369 0.208286 0.662798 0.180 Uiso 1 1 calc R U . . .
H6C H 0.165193 0.266046 0.676953 0.180 Uiso 1 1 calc R U . . .
C11 C 0.0613(2) 0.22842(16) 0.46733(11) 0.0369(7) Uani 1 1 d . . . . .
C12 C 0.0917(2) 0.15745(16) 0.48400(11) 0.0342(7) Uani 1 1 d . . . . .
C13 C 0.0544(2) 0.09759(17) 0.45442(12) 0.0412(8) Uani 1 1 d . . . . .
H13 H 0.077049 0.050139 0.465766 0.049 Uiso 1 1 calc R U . . .
C14 C -0.0152(2) 0.10548(18) 0.40854(12) 0.0444(8) Uani 1 1 d . . . . .
H14 H -0.040133 0.063556 0.389226 0.053 Uiso 1 1 calc R U . . .
C15 C -0.0486(2) 0.17441(18) 0.39081(12) 0.0451(8) Uani 1 1 d . . . . .
C16 C -0.0087(3) 0.23389(18) 0.42104(12) 0.0444(8) Uani 1 1 d . . . . .
H16 H -0.030760 0.281266 0.409277 0.053 Uiso 1 1 calc R U . . .
C17 C -0.1278(3) 0.1852(2) 0.34056(13) 0.0592(10) Uani 1 1 d . . . . .
C18 C -0.1666(13) 0.1185(7) 0.3131(6) 0.093(5) Uani 0.489(16) 1 d . U P A 1
H18A H -0.215951 0.131413 0.282018 0.140 Uiso 0.489(16) 1 calc R U P A 1
H18B H -0.107041 0.091448 0.304723 0.140 Uiso 0.489(16) 1 calc R U P A 1
H18C H -0.202645 0.088069 0.334148 0.140 Uiso 0.489(16) 1 calc R U P A 1
C19 C -0.2247(10) 0.2310(12) 0.3501(5) 0.113(6) Uani 0.489(16) 1 d . U P A 1
H19A H -0.199438 0.275658 0.368414 0.169 Uiso 0.489(16) 1 calc R U P A 1
H19B H -0.269653 0.243791 0.317727 0.169 Uiso 0.489(16) 1 calc R U P A 1
H19C H -0.265297 0.202165 0.370000 0.169 Uiso 0.489(16) 1 calc R U P A 1
C20 C -0.0730(13) 0.2365(10) 0.3061(5) 0.092(5) Uani 0.489(16) 1 d . U P A 1
H20A H -0.047426 0.280802 0.324700 0.139 Uiso 0.489(16) 1 calc R U P A 1
H20B H -0.013612 0.210654 0.296559 0.139 Uiso 0.489(16) 1 calc R U P A 1
H20C H -0.124246 0.249568 0.275658 0.139 Uiso 0.489(16) 1 calc R U P A 1
C18' C -0.1058(13) 0.1233(7) 0.3024(4) 0.085(4) Uani 0.511(16) 1 d . U P A 2
H18D H -0.109225 0.075228 0.317785 0.127 Uiso 0.511(16) 1 calc R U P A 2
H18E H -0.159057 0.126178 0.271207 0.127 Uiso 0.511(16) 1 calc R U P A 2
H18F H -0.035646 0.130425 0.294661 0.127 Uiso 0.511(16) 1 calc R U P A 2
C19' C -0.2366(8) 0.1682(11) 0.3505(4) 0.100(5) Uani 0.511(16) 1 d . U P A 2
H19D H -0.235781 0.120212 0.366442 0.149 Uiso 0.511(16) 1 calc R U P A 2
H19E H -0.256357 0.205366 0.372943 0.149 Uiso 0.511(16) 1 calc R U P A 2
H19F H -0.287790 0.168159 0.318626 0.149 Uiso 0.511(16) 1 calc R U P A 2
C20' C -0.1224(13) 0.2550(8) 0.3172(6) 0.087(4) Uani 0.511(16) 1 d . U P A 2
H20D H -0.050766 0.263114 0.311596 0.131 Uiso 0.511(16) 1 calc R U P A 2
H20E H -0.172121 0.256139 0.284789 0.131 Uiso 0.511(16) 1 calc R U P A 2
H20F H -0.140688 0.293347 0.339106 0.131 Uiso 0.511(16) 1 calc R U P A 2
C21 C 0.2382(2) 0.20288(16) 0.55280(11) 0.0328(7) Uani 1 1 d . . . . .
C22 C 0.1627(2) 0.14849(16) 0.53439(11) 0.0350(7) Uani 1 1 d . . . . .
C23 C 0.1506(3) 0.08913(17) 0.56427(12) 0.0436(8) Uani 1 1 d . . . . .
H23 H 0.098395 0.053711 0.551861 0.052 Uiso 1 1 calc R U . . .
C24 C 0.2125(3) 0.07994(18) 0.61171(12) 0.0487(8) Uani 1 1 d . . . . .
H24 H 0.202617 0.038313 0.631118 0.058 Uiso 1 1 calc R U . . .
C25 C 0.2888(2) 0.13098(18) 0.63119(11) 0.0415(8) Uani 1 1 d . . . . .
C26 C 0.2978(2) 0.19134(17) 0.60117(10) 0.0350(7) Uani 1 1 d . . . . .
H26 H 0.348169 0.227453 0.614544 0.042 Uiso 1 1 calc R U . . .
C27 C 0.3617(3) 0.11854(18) 0.68284(12) 0.0483(8) Uani 1 1 d . . . . .
C28 C 0.4304(3) 0.1847(2) 0.70068(13) 0.0701(12) Uani 1 1 d . . . . .
H28A H 0.472615 0.197017 0.675549 0.105 Uiso 1 1 calc R U . . .
H28B H 0.385412 0.226190 0.705137 0.105 Uiso 1 1 calc R U . . .
H28C H 0.477280 0.173431 0.732809 0.105 Uiso 1 1 calc R U . . .
C29 C 0.2969(3) 0.1007(2) 0.72264(13) 0.0688(11) Uani 1 1 d . . . . .
H29A H 0.252219 0.058224 0.711805 0.103 Uiso 1 1 calc R U . . .
H29B H 0.344436 0.089776 0.754664 0.103 Uiso 1 1 calc R U . . .
H29C H 0.252568 0.142535 0.726992 0.103 Uiso 1 1 calc R U . . .
C30 C 0.4350(3) 0.0539(2) 0.67786(14) 0.0687(11) Uani 1 1 d . . . . .
H30A H 0.476671 0.065167 0.652334 0.103 Uiso 1 1 calc R U . . .
H30B H 0.482309 0.045185 0.710296 0.103 Uiso 1 1 calc R U . . .
H30C H 0.392531 0.010149 0.667800 0.103 Uiso 1 1 calc R U . . .
C31 C 0.3079(2) 0.26314(17) 0.47166(11) 0.0381(7) Uani 1 1 d . . . . .
C32 C 0.3879(2) 0.31649(17) 0.47198(11) 0.0425(8) Uani 1 1 d . . . . .
C33 C 0.4485(3) 0.31881(19) 0.43464(12) 0.0512(9) Uani 1 1 d . . . . .
H33 H 0.500714 0.355423 0.435466 0.061 Uiso 1 1 calc R U . . .
C34 C 0.4321(3) 0.2677(2) 0.39667(13) 0.0561(9) Uani 1 1 d . . . . .
H34 H 0.472872 0.269746 0.371146 0.067 Uiso 1 1 calc R U . . .
C35 C 0.3566(3) 0.21295(19) 0.39503(12) 0.0487(8) Uani 1 1 d . . . . .
C36 C 0.2956(2) 0.21236(18) 0.43235(11) 0.0423(8) Uani 1 1 d . . . . .
H36 H 0.243288 0.175681 0.430927 0.051 Uiso 1 1 calc R U . . .
C37 C 0.3387(3) 0.1570(2) 0.35191(13) 0.0582(10) Uani 1 1 d . . . . .
C38 C 0.3465(10) 0.0791(5) 0.3725(4) 0.078(3) Uani 0.582(15) 1 d . U P B 1
H38A H 0.417216 0.070878 0.392623 0.117 Uiso 0.582(15) 1 calc R U P B 1
H38B H 0.294066 0.072014 0.393696 0.117 Uiso 0.582(15) 1 calc R U P B 1
H38C H 0.333218 0.044444 0.344443 0.117 Uiso 0.582(15) 1 calc R U P B 1
C39 C 0.4200(12) 0.1630(8) 0.3177(5) 0.114(5) Uani 0.582(15) 1 d . U P B 1
H39A H 0.417915 0.212241 0.303503 0.172 Uiso 0.582(15) 1 calc R U P B 1
H39B H 0.490578 0.153194 0.337413 0.172 Uiso 0.582(15) 1 calc R U P B 1
H39C H 0.403257 0.127375 0.290312 0.172 Uiso 0.582(15) 1 calc R U P B 1
C40 C 0.2274(10) 0.1656(6) 0.3213(4) 0.093(4) Uani 0.582(15) 1 d . U P B 1
H40A H 0.218503 0.214949 0.307253 0.139 Uiso 0.582(15) 1 calc R U P B 1
H40B H 0.215561 0.129922 0.293854 0.139 Uiso 0.582(15) 1 calc R U P B 1
H40C H 0.176409 0.157492 0.343107 0.139 Uiso 0.582(15) 1 calc R U P B 1
C38' C 0.275(2) 0.0946(10) 0.3637(7) 0.116(7) Uani 0.418(15) 1 d . U P B 2
H38D H 0.311774 0.070696 0.394573 0.174 Uiso 0.418(15) 1 calc R U P B 2
H38E H 0.206265 0.112213 0.368602 0.174 Uiso 0.418(15) 1 calc R U P B 2
H38F H 0.264951 0.059690 0.335823 0.174 Uiso 0.418(15) 1 calc R U P B 2
C39' C 0.4454(10) 0.1290(9) 0.3431(6) 0.091(5) Uani 0.418(15) 1 d . U P B 2
H39D H 0.487657 0.170135 0.335234 0.136 Uiso 0.418(15) 1 calc R U P B 2
H39E H 0.482814 0.104317 0.373471 0.136 Uiso 0.418(15) 1 calc R U P B 2
H39F H 0.433801 0.094575 0.314829 0.136 Uiso 0.418(15) 1 calc R U P B 2
C40' C 0.2848(16) 0.1959(9) 0.3043(4) 0.089(5) Uani 0.418(15) 1 d . U P B 2
H40D H 0.328735 0.236732 0.297540 0.134 Uiso 0.418(15) 1 calc R U P B 2
H40E H 0.274851 0.161715 0.275974 0.134 Uiso 0.418(15) 1 calc R U P B 2
H40F H 0.216165 0.214237 0.308753 0.134 Uiso 0.418(15) 1 calc R U P B 2
C41 C 0.3283(2) 0.33898(16) 0.54811(11) 0.0362(7) Uani 1 1 d . . . . .
C42 C 0.3990(2) 0.36181(17) 0.51725(11) 0.0391(7) Uani 1 1 d . . . . .
C43 C 0.4721(2) 0.41718(18) 0.53240(12) 0.0469(8) Uani 1 1 d . . . . .
H43 H 0.516057 0.433685 0.510464 0.056 Uiso 1 1 calc R U . . .
C44 C 0.4801(3) 0.44778(18) 0.57940(13) 0.0493(9) Uani 1 1 d . . . . .
H44 H 0.531156 0.484749 0.589694 0.059 Uiso 1 1 calc R U . . .
C45 C 0.4151(2) 0.42612(17) 0.61265(12) 0.0410(8) Uani 1 1 d . . . . .
C46 C 0.3394(2) 0.37292(17) 0.59561(11) 0.0386(7) Uani 1 1 d . . . . .
H46 H 0.292964 0.358860 0.617041 0.046 Uiso 1 1 calc R U . . .
C47 C 0.4361(3) 0.45678(18) 0.66613(12) 0.0497(9) Uani 1 1 d . . . . .
C48 C 0.4521(3) 0.5404(2) 0.66554(14) 0.0641(11) Uani 1 1 d . . . . .
H48A H 0.509951 0.551835 0.648290 0.096 Uiso 1 1 calc R U . . .
H48B H 0.387270 0.563734 0.647766 0.096 Uiso 1 1 calc R U . . .
H48C H 0.469406 0.558628 0.700200 0.096 Uiso 1 1 calc R U . . .
C49 C 0.3462(3) 0.4425(2) 0.69315(13) 0.0666(11) Uani 1 1 d . . . . .
H49A H 0.363406 0.463200 0.727135 0.100 Uiso 1 1 calc R U . . .
H49B H 0.281723 0.465349 0.674452 0.100 Uiso 1 1 calc R U . . .
H49C H 0.335194 0.389885 0.695325 0.100 Uiso 1 1 calc R U . . .
C50 C 0.5368(3) 0.4210(2) 0.69586(15) 0.0725(12) Uani 1 1 d . . . . .
H50A H 0.595318 0.430055 0.678583 0.109 Uiso 1 1 calc R U . . .
H50B H 0.553613 0.441901 0.729805 0.109 Uiso 1 1 calc R U . . .
H50C H 0.525696 0.368417 0.698155 0.109 Uiso 1 1 calc R U . . .
O51 O 0.1726(2) 0.49316(14) 0.51493(12) 0.0741(8) Uani 1 1 d . . . . .
C52 C 0.2249(5) 0.5607(3) 0.5158(2) 0.116(2) Uani 1 1 d . . . . .
H52A H 0.208067 0.583862 0.482124 0.140 Uiso 1 1 calc R U . . .
H52B H 0.302104 0.553520 0.524947 0.140 Uiso 1 1 calc R U . . .
C53 C 0.1888(5) 0.6081(3) 0.5537(2) 0.1027(17) Uani 1 1 d . . . . .
H53A H 0.249407 0.632959 0.575089 0.123 Uiso 1 1 calc R U . . .
H53B H 0.138801 0.645479 0.536879 0.123 Uiso 1 1 calc R U . . .
C54 C 0.1365(4) 0.5591(2) 0.58430(19) 0.0930(15) Uani 1 1 d . . . . .
H54A H 0.183452 0.548625 0.617036 0.112 Uiso 1 1 calc R U . . .
H54B H 0.070600 0.581242 0.590606 0.112 Uiso 1 1 calc R U . . .
C55 C 0.1138(4) 0.4921(3) 0.5543(2) 0.0925(15) Uani 1 1 d . . . . .
H55A H 0.133673 0.448957 0.576053 0.111 Uiso 1 1 calc R U . . .
H55B H 0.037492 0.489183 0.539814 0.111 Uiso 1 1 calc R U . . .
O61 O 0.1978(3) 0.42770(15) 0.41330(11) 0.0877(10) Uani 1 1 d . . . . .
C62 C 0.1822(18) 0.3711(5) 0.3746(3) 0.101(5) Uani 0.79(3) 1 d . . P C 1
H62A H 0.250472 0.349184 0.371382 0.121 Uiso 0.79(3) 1 calc R U P C 1
H62B H 0.135743 0.332059 0.383021 0.121 Uiso 0.79(3) 1 calc R U P C 1
C62' C 0.119(3) 0.3830(17) 0.3753(9) 0.056(8) Uani 0.21(3) 1 d . . P C 2
H62C H 0.133066 0.330197 0.379603 0.067 Uiso 0.21(3) 1 calc R U P C 2
H62D H 0.045441 0.392645 0.379321 0.067 Uiso 0.21(3) 1 calc R U P C 2
C63 C 0.1339(5) 0.4068(3) 0.32842(18) 0.1067(18) Uani 1 1 d . . . . .
H63A H 0.057087 0.412991 0.326012 0.128 Uiso 0.79(3) 1 calc R U P C 1
H63B H 0.146696 0.379811 0.298566 0.128 Uiso 0.79(3) 1 calc R U P C 1
H63C H 0.064982 0.412074 0.305166 0.128 Uiso 0.21(3) 1 calc R U P C 2
H63D H 0.176096 0.370461 0.313999 0.128 Uiso 0.21(3) 1 calc R U P C 2
C64 C 0.1893(6) 0.4775(3) 0.3340(2) 0.130(2) Uani 1 1 d . . . . .
H64A H 0.144278 0.516280 0.315542 0.156 Uiso 1 1 calc R U . . .
H64B H 0.255504 0.474662 0.321053 0.156 Uiso 1 1 calc R U . . .
C65 C 0.2119(5) 0.4924(3) 0.38974(19) 0.116(2) Uani 1 1 d . . . . .
H65A H 0.285091 0.510017 0.400793 0.139 Uiso 1 1 calc R U . . .
H65B H 0.163173 0.530045 0.398016 0.139 Uiso 1 1 calc R U . . .
Li2 Li 0.7109(4) 0.1180(3) 0.5782(2) 0.0523(14) Uani 1 1 d . . . . .
O71 O 0.79449(18) 0.09242(14) 0.64258(9) 0.0598(7) Uani 1 1 d . . . . .
C72 C 0.8967(3) 0.0580(3) 0.64947(18) 0.0870(15) Uani 1 1 d . . . . .
H72A H 0.944894 0.086868 0.632995 0.104 Uiso 1 1 calc R U . . .
H72B H 0.890407 0.008362 0.634786 0.104 Uiso 1 1 calc R U . . .
C73 C 0.9366(5) 0.0545(4) 0.7043(2) 0.128(2) Uani 1 1 d . . . . .
H73A H 0.961954 0.004721 0.714144 0.154 Uiso 1 1 calc R U . . .
H73B H 0.996060 0.088896 0.714102 0.154 Uiso 1 1 calc R U . . .
C74 C 0.8515(6) 0.0738(4) 0.72894(19) 0.124(2) Uani 1 1 d . . . . .
H74A H 0.876550 0.107428 0.757362 0.149 Uiso 1 1 calc R U . . .
H74B H 0.821997 0.029703 0.742068 0.149 Uiso 1 1 calc R U . . .
C75 C 0.7710(4) 0.1097(3) 0.69034(15) 0.0776(13) Uani 1 1 d . . . . .
H75A H 0.699799 0.091741 0.692395 0.093 Uiso 1 1 calc R U . . .
H75B H 0.772822 0.163103 0.695542 0.093 Uiso 1 1 calc R U . . .
O81 O 0.73652(18) 0.22117(14) 0.55870(10) 0.0609(7) Uani 1 1 d . . . . .
O82 O 0.57239(18) 0.16707(14) 0.58931(9) 0.0606(7) Uani 1 1 d . . . . .
O83 O 0.60708(18) 0.05825(14) 0.52640(9) 0.0595(7) Uani 1 1 d . . . . .
O84 O 0.80634(18) 0.09904(14) 0.52599(10) 0.0606(7) Uani 1 1 d . . . . .
C81 C 0.6504(3) 0.2712(2) 0.55688(17) 0.0678(11) Uani 1 1 d . . . . .
H81A H 0.605643 0.272441 0.522745 0.081 Uiso 1 1 calc R U . . .
H81B H 0.676895 0.321045 0.565993 0.081 Uiso 1 1 calc R U . . .
C82 C 0.5899(3) 0.2430(2) 0.59430(17) 0.0678(11) Uani 1 1 d . . . . .
H82A H 0.629275 0.253716 0.628708 0.081 Uiso 1 1 calc R U . . .
H82B H 0.521229 0.268417 0.589676 0.081 Uiso 1 1 calc R U . . .
C83 C 0.4897(3) 0.1434(2) 0.54832(14) 0.0615(10) Uani 1 1 d . . . . .
H83A H 0.443457 0.185262 0.536202 0.074 Uiso 1 1 calc R U . . .
H83B H 0.446403 0.105835 0.560879 0.074 Uiso 1 1 calc R U . . .
C84 C 0.5322(3) 0.1129(2) 0.50575(16) 0.0689(11) Uani 1 1 d . . . . .
H84A H 0.474836 0.091283 0.480388 0.083 Uiso 1 1 calc R U . . .
H84B H 0.566716 0.151639 0.489350 0.083 Uiso 1 1 calc R U . . .
C85 C 0.6637(3) 0.0260(2) 0.49037(16) 0.0721(12) Uani 1 1 d . . . . .
H85A H 0.613307 0.013977 0.458920 0.087 Uiso 1 1 calc R U . . .
H85B H 0.697919 -0.019831 0.504387 0.087 Uiso 1 1 calc R U . . .
C86 C 0.7441(3) 0.0767(2) 0.47914(15) 0.0685(11) Uani 1 1 d . . . . .
H86A H 0.788677 0.052276 0.458366 0.082 Uiso 1 1 calc R U . . .
H86B H 0.710024 0.119511 0.460381 0.082 Uiso 1 1 calc R U . . .
C87 C 0.8649(3) 0.1648(2) 0.52267(17) 0.0732(12) Uani 1 1 d . . . . .
H87A H 0.896145 0.162948 0.492153 0.088 Uiso 1 1 calc R U . . .
H87B H 0.923259 0.168297 0.552330 0.088 Uiso 1 1 calc R U . . .
C88 C 0.7969(3) 0.2301(2) 0.52049(16) 0.0666(11) Uani 1 1 d . . . . .
H88A H 0.840461 0.274809 0.526660 0.080 Uiso 1 1 calc R U . . .
H88B H 0.749958 0.234140 0.487009 0.080 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
Li1 O61 1.958(8) . ?
Li1 O51 1.951(7) . ?
Li1 B1 2.374(8) . ?
Li1 C41 2.412(7) . ?
Li1 B2 2.550(7) . ?
Li1 C42 2.605(7) . ?
Li1 H1 1.68(3) . ?
B1 C1 1.612(6) . ?
B1 C11 1.617(5) . ?
B1 B2 1.879(5) . ?
B1 H1 1.24(3) . ?
B2 C21 1.625(5) . ?
B2 C41 1.630(5) . ?
B2 C31 1.631(5) . ?
C1 C2 1.221(5) . ?
C2 C3 1.473(5) . ?
C3 C4 1.521(6) . ?
C3 C5 1.528(6) . ?
C3 C6 1.531(6) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C11 C16 1.398(4) . ?
C11 C12 1.408(4) . ?
C12 C13 1.389(4) . ?
C12 C22 1.497(4) . ?
C13 C14 1.392(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.391(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.401(4) . ?
C15 C17 1.547(4) . ?
C16 H16 0.9500 . ?
C17 C20' 1.437(13) . ?
C17 C18 1.468(13) . ?
C17 C19' 1.517(11) . ?
C17 C19 1.573(12) . ?
C17 C20 1.589(15) . ?
C17 C18' 1.600(13) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C18' H18D 0.9800 . ?
C18' H18E 0.9800 . ?
C18' H18F 0.9800 . ?
C19' H19D 0.9800 . ?
C19' H19E 0.9800 . ?
C19' H19F 0.9800 . ?
C20' H20D 0.9800 . ?
C20' H20E 0.9800 . ?
C20' H20F 0.9800 . ?
C21 C26 1.399(4) . ?
C21 C22 1.417(4) . ?
C22 C23 1.384(4) . ?
C23 C24 1.384(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.388(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.392(4) . ?
C25 C27 1.542(4) . ?
C26 H26 0.9500 . ?
C27 C29 1.526(5) . ?
C27 C28 1.526(5) . ?
C27 C30 1.542(5) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C36 1.400(4) . ?
C31 C32 1.423(4) . ?
C32 C33 1.398(5) . ?
C32 C42 1.465(4) . ?
C33 C34 1.377(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.396(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.400(5) . ?
C35 C37 1.538(5) . ?
C36 H36 0.9500 . ?
C37 C38' 1.481(16) . ?
C37 C40' 1.517(12) . ?
C37 C38 1.531(10) . ?
C37 C40 1.522(10) . ?
C37 C39' 1.537(12) . ?
C37 C39 1.538(11) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C38' H38D 0.9800 . ?
C38' H38E 0.9800 . ?
C38' H38F 0.9800 . ?
C39' H39D 0.9800 . ?
C39' H39E 0.9800 . ?
C39' H39F 0.9800 . ?
C40' H40D 0.9800 . ?
C40' H40E 0.9800 . ?
C40' H40F 0.9800 . ?
C41 C46 1.411(4) . ?
C41 C42 1.419(4) . ?
C42 C43 1.394(4) . ?
C43 C44 1.377(5) . ?
C43 H43 0.9500 . ?
C44 C45 1.406(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.396(4) . ?
C45 C47 1.528(4) . ?
C46 H46 0.9500 . ?
C47 C49 1.515(5) . ?
C47 C50 1.538(5) . ?
C47 C48 1.549(5) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
O51 C52 1.411(5) . ?
O51 C55 1.429(6) . ?
C52 C53 1.490(7) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.474(7) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.469(6) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
O61 C65 1.377(6) . ?
O61 C62 1.463(9) . ?
O61 C62' 1.54(3) . ?
C62 C63 1.440(10) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62' C63 1.39(3) . ?
C62' H62C 0.9900 . ?
C62' H62D 0.9900 . ?
C63 C64 1.475(7) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 H63C 0.9900 . ?
C63 H63D 0.9900 . ?
C64 C65 1.506(7) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
Li2 O71 1.920(6) . ?
Li2 O81 2.011(7) . ?
Li2 O83 2.057(6) . ?
Li2 O84 2.083(6) . ?
Li2 O82 2.081(6) . ?
Li2 C84 2.724(6) . ?
O71 C75 1.423(5) . ?
O71 C72 1.444(4) . ?
C72 C73 1.474(7) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C74 1.442(8) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 C75 1.477(6) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
O81 C88 1.425(4) . ?
O81 C81 1.437(4) . ?
O82 C82 1.413(5) . ?
O82 C83 1.448(4) . ?
O83 C84 1.429(4) . ?
O83 C85 1.457(5) . ?
O84 C86 1.423(4) . ?
O84 C87 1.437(5) . ?
C81 C82 1.492(6) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 C84 1.482(5) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C85 C86 1.473(6) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C87 C88 1.482(6) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C88 H88A 0.9900 . ?
C88 H88B 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
O61 Li1 O51 104.0(3) . . ?
O61 Li1 B1 117.2(3) . . ?
O51 Li1 B1 116.0(4) . . ?
O61 Li1 C41 135.7(4) . . ?
O51 Li1 C41 105.6(3) . . ?
B1 Li1 C41 77.2(2) . . ?
O61 Li1 B2 123.6(3) . . ?
O51 Li1 B2 132.4(4) . . ?
B1 Li1 B2 44.68(16) . . ?
C41 Li1 B2 38.23(14) . . ?
O61 Li1 C42 105.1(3) . . ?
O51 Li1 C42 111.6(3) . . ?
B1 Li1 C42 102.6(2) . . ?
C41 Li1 C42 32.56(12) . . ?
B2 Li1 C42 57.99(17) . . ?
O61 Li1 H1 96.1(11) . . ?
O51 Li1 H1 105.2(11) . . ?
B1 Li1 H1 29.8(11) . . ?
C41 Li1 H1 106.9(11) . . ?
B2 Li1 H1 73.3(11) . . ?
C42 Li1 H1 130.9(11) . . ?
C1 B1 C11 114.4(3) . . ?
C1 B1 B2 105.9(2) . . ?
C11 B1 B2 102.2(2) . . ?
C1 B1 Li1 111.9(3) . . ?
C11 B1 Li1 132.9(3) . . ?
B2 B1 Li1 72.6(2) . . ?
C1 B1 H1 112.0(14) . . ?
C11 B1 H1 109.3(14) . . ?
B2 B1 H1 112.7(14) . . ?
Li1 B1 H1 42.4(13) . . ?
C21 B2 C41 116.6(2) . . ?
C21 B2 C31 116.3(3) . . ?
C41 B2 C31 98.2(2) . . ?
C21 B2 B1 97.5(2) . . ?
C41 B2 B1 116.5(3) . . ?
C31 B2 B1 112.9(2) . . ?
C21 B2 Li1 155.6(3) . . ?
C41 B2 Li1 66.3(2) . . ?
C31 B2 Li1 85.9(3) . . ?
B1 B2 Li1 62.7(2) . . ?
C2 C1 B1 175.1(3) . . ?
C1 C2 C3 173.6(4) . . ?
C2 C3 C4 112.2(3) . . ?
C2 C3 C5 110.4(4) . . ?
C4 C3 C5 107.7(4) . . ?
C2 C3 C6 108.9(3) . . ?
C4 C3 C6 109.6(4) . . ?
C5 C3 C6 107.9(4) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C16 C11 C12 116.4(3) . . ?
C16 C11 B1 123.3(3) . . ?
C12 C11 B1 120.3(3) . . ?
C13 C12 C11 120.2(3) . . ?
C13 C12 C22 121.4(3) . . ?
C11 C12 C22 118.5(3) . . ?
C14 C13 C12 121.6(3) . . ?
C14 C13 H13 119.2 . . ?
C12 C13 H13 119.2 . . ?
C15 C14 C13 120.4(3) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C14 C15 C16 116.9(3) . . ?
C14 C15 C17 121.8(3) . . ?
C16 C15 C17 121.3(3) . . ?
C15 C16 C11 124.6(3) . . ?
C15 C16 H16 117.7 . . ?
C11 C16 H16 117.7 . . ?
C20' C17 C19' 112.9(8) . . ?
C20' C17 C15 114.9(6) . . ?
C18 C17 C15 116.1(6) . . ?
C19' C17 C15 107.1(4) . . ?
C18 C17 C19 109.0(8) . . ?
C15 C17 C19 109.6(5) . . ?
C18 C17 C20 110.0(9) . . ?
C15 C17 C20 107.3(6) . . ?
C19 C17 C20 104.0(8) . . ?
C20' C17 C18' 108.5(8) . . ?
C19' C17 C18' 105.1(7) . . ?
C15 C17 C18' 107.9(5) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C18' H18D 109.5 . . ?
C17 C18' H18E 109.5 . . ?
H18D C18' H18E 109.5 . . ?
C17 C18' H18F 109.5 . . ?
H18D C18' H18F 109.5 . . ?
H18E C18' H18F 109.5 . . ?
C17 C19' H19D 109.5 . . ?
C17 C19' H19E 109.5 . . ?
H19D C19' H19E 109.5 . . ?
C17 C19' H19F 109.5 . . ?
H19D C19' H19F 109.5 . . ?
H19E C19' H19F 109.5 . . ?
C17 C20' H20D 109.5 . . ?
C17 C20' H20E 109.5 . . ?
H20D C20' H20E 109.5 . . ?
C17 C20' H20F 109.5 . . ?
H20D C20' H20F 109.5 . . ?
H20E C20' H20F 109.5 . . ?
C26 C21 C22 115.9(3) . . ?
C26 C21 B2 122.7(3) . . ?
C22 C21 B2 121.3(2) . . ?
C23 C22 C21 119.9(3) . . ?
C23 C22 C12 120.0(3) . . ?
C21 C22 C12 120.0(3) . . ?
C24 C23 C22 121.8(3) . . ?
C24 C23 H23 119.1 . . ?
C22 C23 H23 119.1 . . ?
C23 C24 C25 120.6(3) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 H24 119.7 . . ?
C24 C25 C26 116.7(3) . . ?
C24 C25 C27 120.5(3) . . ?
C26 C25 C27 122.8(3) . . ?
C25 C26 C21 125.0(3) . . ?
C25 C26 H26 117.5 . . ?
C21 C26 H26 117.5 . . ?
C29 C27 C28 108.3(3) . . ?
C29 C27 C25 110.5(3) . . ?
C28 C27 C25 112.5(3) . . ?
C29 C27 C30 109.3(3) . . ?
C28 C27 C30 108.0(3) . . ?
C25 C27 C30 108.1(3) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C36 C31 C32 115.8(3) . . ?
C36 C31 B2 134.1(3) . . ?
C32 C31 B2 110.1(3) . . ?
C33 C32 C31 121.9(3) . . ?
C33 C32 C42 127.7(3) . . ?
C31 C32 C42 110.3(3) . . ?
C34 C33 C32 119.6(3) . . ?
C34 C33 H33 120.2 . . ?
C32 C33 H33 120.2 . . ?
C33 C34 C35 121.1(3) . . ?
C33 C34 H34 119.4 . . ?
C35 C34 H34 119.4 . . ?
C34 C35 C36 118.3(3) . . ?
C34 C35 C37 120.3(3) . . ?
C36 C35 C37 121.4(3) . . ?
C31 C36 C35 123.3(3) . . ?
C31 C36 H36 118.4 . . ?
C35 C36 H36 118.4 . . ?
C38' C37 C40' 111.4(10) . . ?
C38 C37 C40 106.4(6) . . ?
C38' C37 C39' 109.3(10) . . ?
C40' C37 C39' 107.5(8) . . ?
C38' C37 C35 111.0(6) . . ?
C40' C37 C35 107.9(5) . . ?
C38 C37 C35 110.9(4) . . ?
C40 C37 C35 109.2(4) . . ?
C39' C37 C35 109.7(5) . . ?
C38 C37 C39 106.4(7) . . ?
C40 C37 C39 110.5(7) . . ?
C35 C37 C39 113.1(5) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C37 C38' H38D 109.5 . . ?
C37 C38' H38E 109.5 . . ?
H38D C38' H38E 109.5 . . ?
C37 C38' H38F 109.5 . . ?
H38D C38' H38F 109.5 . . ?
H38E C38' H38F 109.5 . . ?
C37 C39' H39D 109.5 . . ?
C37 C39' H39E 109.5 . . ?
H39D C39' H39E 109.5 . . ?
C37 C39' H39F 109.5 . . ?
H39D C39' H39F 109.5 . . ?
H39E C39' H39F 109.5 . . ?
C37 C40' H40D 109.5 . . ?
C37 C40' H40E 109.5 . . ?
H40D C40' H40E 109.5 . . ?
C37 C40' H40F 109.5 . . ?
H40D C40' H40F 109.5 . . ?
H40E C40' H40F 109.5 . . ?
C46 C41 C42 116.5(3) . . ?
C46 C41 B2 133.6(3) . . ?
C42 C41 B2 109.9(3) . . ?
C46 C41 Li1 112.2(3) . . ?
C42 C41 Li1 81.2(3) . . ?
B2 C41 Li1 75.5(2) . . ?
C43 C42 C41 121.4(3) . . ?
C43 C42 C32 127.5(3) . . ?
C41 C42 C32 111.0(3) . . ?
C43 C42 Li1 116.6(3) . . ?
C41 C42 Li1 66.2(2) . . ?
C32 C42 Li1 86.7(2) . . ?
C44 C43 C42 119.5(3) . . ?
C44 C43 H43 120.3 . . ?
C42 C43 H43 120.3 . . ?
C43 C44 C45 122.2(3) . . ?
C43 C44 H44 118.9 . . ?
C45 C44 H44 118.9 . . ?
C46 C45 C44 117.1(3) . . ?
C46 C45 C47 123.5(3) . . ?
C44 C45 C47 119.2(3) . . ?
C45 C46 C41 123.2(3) . . ?
C45 C46 H46 118.4 . . ?
C41 C46 H46 118.4 . . ?
C49 C47 C45 112.7(3) . . ?
C49 C47 C50 109.0(3) . . ?
C45 C47 C50 108.3(3) . . ?
C49 C47 C48 107.1(3) . . ?
C45 C47 C48 110.7(3) . . ?
C50 C47 C48 109.0(3) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C52 O51 C55 108.9(4) . . ?
C52 O51 Li1 128.2(4) . . ?
C55 O51 Li1 120.0(3) . . ?
O51 C52 C53 108.0(5) . . ?
O51 C52 H52A 110.1 . . ?
C53 C52 H52A 110.1 . . ?
O51 C52 H52B 110.1 . . ?
C53 C52 H52B 110.1 . . ?
H52A C52 H52B 108.4 . . ?
C54 C53 C52 105.9(4) . . ?
C54 C53 H53A 110.6 . . ?
C52 C53 H53A 110.6 . . ?
C54 C53 H53B 110.6 . . ?
C52 C53 H53B 110.6 . . ?
H53A C53 H53B 108.7 . . ?
C55 C54 C53 105.3(5) . . ?
C55 C54 H54A 110.7 . . ?
C53 C54 H54A 110.7 . . ?
C55 C54 H54B 110.7 . . ?
C53 C54 H54B 110.7 . . ?
H54A C54 H54B 108.8 . . ?
O51 C55 C54 108.9(4) . . ?
O51 C55 H55A 109.9 . . ?
C54 C55 H55A 109.9 . . ?
O51 C55 H55B 109.9 . . ?
C54 C55 H55B 109.9 . . ?
H55A C55 H55B 108.3 . . ?
C65 O61 C62 107.0(5) . . ?
C65 O61 C62' 106.3(11) . . ?
C65 O61 Li1 132.5(4) . . ?
C62 O61 Li1 120.3(4) . . ?
C62' O61 Li1 115.0(10) . . ?
C63 C62 O61 105.9(7) . . ?
C63 C62 H62A 110.6 . . ?
O61 C62 H62A 110.6 . . ?
C63 C62 H62B 110.6 . . ?
O61 C62 H62B 110.6 . . ?
H62A C62 H62B 108.7 . . ?
C63 C62' O61 104.3(17) . . ?
C63 C62' H62C 110.9 . . ?
O61 C62' H62C 110.9 . . ?
C63 C62' H62D 110.9 . . ?
O61 C62' H62D 110.9 . . ?
H62C C62' H62D 108.9 . . ?
C62' C63 C64 109.6(12) . . ?
C62 C63 C64 101.1(6) . . ?
C62 C63 H63A 111.5 . . ?
C64 C63 H63A 111.5 . . ?
C62 C63 H63B 111.5 . . ?
C64 C63 H63B 111.5 . . ?
H63A C63 H63B 109.4 . . ?
C62' C63 H63C 109.7 . . ?
C64 C63 H63C 109.7 . . ?
C62' C63 H63D 109.7 . . ?
C64 C63 H63D 109.7 . . ?
H63C C63 H63D 108.2 . . ?
C63 C64 C65 104.9(4) . . ?
C63 C64 H64A 110.8 . . ?
C65 C64 H64A 110.8 . . ?
C63 C64 H64B 110.8 . . ?
C65 C64 H64B 110.8 . . ?
H64A C64 H64B 108.8 . . ?
O61 C65 C64 106.9(5) . . ?
O61 C65 H65A 110.3 . . ?
C64 C65 H65A 110.3 . . ?
O61 C65 H65B 110.3 . . ?
C64 C65 H65B 110.3 . . ?
H65A C65 H65B 108.6 . . ?
O71 Li2 O81 112.1(3) . . ?
O71 Li2 O83 131.7(3) . . ?
O81 Li2 O83 116.2(3) . . ?
O71 Li2 O84 105.8(3) . . ?
O81 Li2 O84 80.1(2) . . ?
O83 Li2 O84 81.0(2) . . ?
O71 Li2 O82 108.7(3) . . ?
O81 Li2 O82 79.7(2) . . ?
O83 Li2 O82 82.2(2) . . ?
O84 Li2 O82 144.5(3) . . ?
O71 Li2 C84 153.2(3) . . ?
O81 Li2 C84 90.2(2) . . ?
O83 Li2 C84 30.98(14) . . ?
O84 Li2 C84 92.2(2) . . ?
O82 Li2 C84 59.04(17) . . ?
C75 O71 C72 109.6(3) . . ?
C75 O71 Li2 126.1(3) . . ?
C72 O71 Li2 124.2(3) . . ?
O71 C72 C73 106.2(4) . . ?
O71 C72 H72A 110.5 . . ?
C73 C72 H72A 110.5 . . ?
O71 C72 H72B 110.5 . . ?
C73 C72 H72B 110.5 . . ?
H72A C72 H72B 108.7 . . ?
C74 C73 C72 108.0(4) . . ?
C74 C73 H73A 110.1 . . ?
C72 C73 H73A 110.1 . . ?
C74 C73 H73B 110.1 . . ?
C72 C73 H73B 110.1 . . ?
H73A C73 H73B 108.4 . . ?
C73 C74 C75 106.1(5) . . ?
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 . . ?
O71 C75 C74 107.3(4) . . ?
O71 C75 H75A 110.3 . . ?
C74 C75 H75A 110.3 . . ?
O71 C75 H75B 110.3 . . ?
C74 C75 H75B 110.3 . . ?
H75A C75 H75B 108.5 . . ?
C88 O81 C81 115.7(3) . . ?
C88 O81 Li2 116.3(3) . . ?
C81 O81 Li2 116.3(3) . . ?
C82 O82 C83 116.7(3) . . ?
C82 O82 Li2 108.3(3) . . ?
C83 O82 Li2 106.6(3) . . ?
C84 O83 C85 114.5(3) . . ?
C84 O83 Li2 101.2(3) . . ?
C85 O83 Li2 109.1(3) . . ?
C86 O84 C87 113.5(3) . . ?
C86 O84 Li2 110.3(2) . . ?
C87 O84 Li2 107.1(3) . . ?
O81 C81 C82 105.2(3) . . ?
O81 C81 H81A 110.7 . . ?
C82 C81 H81A 110.7 . . ?
O81 C81 H81B 110.7 . . ?
C82 C81 H81B 110.7 . . ?
H81A C81 H81B 108.8 . . ?
O82 C82 C81 111.9(3) . . ?
O82 C82 H82A 109.2 . . ?
C81 C82 H82A 109.2 . . ?
O82 C82 H82B 109.2 . . ?
C81 C82 H82B 109.2 . . ?
H82A C82 H82B 107.9 . . ?
O82 C83 C84 112.3(3) . . ?
O82 C83 H83A 109.2 . . ?
C84 C83 H83A 109.2 . . ?
O82 C83 H83B 109.2 . . ?
C84 C83 H83B 109.2 . . ?
H83A C83 H83B 107.9 . . ?
O83 C84 C83 106.7(3) . . ?
O83 C84 Li2 47.8(2) . . ?
C83 C84 Li2 79.6(2) . . ?
O83 C84 H84A 110.4 . . ?
C83 C84 H84A 110.4 . . ?
Li2 C84 H84A 158.1 . . ?
O83 C84 H84B 110.4 . . ?
C83 C84 H84B 110.4 . . ?
Li2 C84 H84B 84.6 . . ?
H84A C84 H84B 108.6 . . ?
O83 C85 C86 110.5(3) . . ?
O83 C85 H85A 109.5 . . ?
C86 C85 H85A 109.5 . . ?
O83 C85 H85B 109.5 . . ?
C86 C85 H85B 109.5 . . ?
H85A C85 H85B 108.1 . . ?
O84 C86 C85 107.3(3) . . ?
O84 C86 H86A 110.3 . . ?
C85 C86 H86A 110.3 . . ?
O84 C86 H86B 110.3 . . ?
C85 C86 H86B 110.3 . . ?
H86A C86 H86B 108.5 . . ?
O84 C87 C88 111.4(3) . . ?
O84 C87 H87A 109.4 . . ?
C88 C87 H87A 109.4 . . ?
O84 C87 H87B 109.4 . . ?
C88 C87 H87B 109.4 . . ?
H87A C87 H87B 108.0 . . ?
O81 C88 C87 106.5(3) . . ?
O81 C88 H88A 110.4 . . ?
C87 C88 H88A 110.4 . . ?
O81 C88 H88B 110.4 . . ?
C87 C88 H88B 110.4 . . ?
H88A C88 H88B 108.6 . . ?

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
C1 B1 B2 C21 56.5(3) . . . . ?
C11 B1 B2 C21 -63.5(3) . . . . ?
Li1 B1 B2 C21 165.0(3) . . . . ?
C1 B1 B2 C41 -68.2(3) . . . . ?
C11 B1 B2 C41 171.7(3) . . . . ?
Li1 B1 B2 C41 40.3(3) . . . . ?
C1 B1 B2 C31 179.2(3) . . . . ?
C11 B1 B2 C31 59.2(3) . . . . ?
Li1 B1 B2 C31 -72.2(3) . . . . ?
C1 B1 B2 Li1 -108.5(3) . . . . ?
C11 B1 B2 Li1 131.4(3) . . . . ?
C1 B1 C11 C16 111.2(3) . . . . ?
B2 B1 C11 C16 -134.9(3) . . . . ?
Li1 B1 C11 C16 -57.5(5) . . . . ?
C1 B1 C11 C12 -69.5(4) . . . . ?
B2 B1 C11 C12 44.4(4) . . . . ?
Li1 B1 C11 C12 121.9(4) . . . . ?
C16 C11 C12 C13 1.5(4) . . . . ?
B1 C11 C12 C13 -177.9(3) . . . . ?
C16 C11 C12 C22 -177.3(3) . . . . ?
B1 C11 C12 C22 3.3(4) . . . . ?
C11 C12 C13 C14 -1.6(5) . . . . ?
C22 C12 C13 C14 177.2(3) . . . . ?
C12 C13 C14 C15 0.7(5) . . . . ?
C13 C14 C15 C16 0.2(5) . . . . ?
C13 C14 C15 C17 -178.7(3) . . . . ?
C14 C15 C16 C11 -0.2(5) . . . . ?
C17 C15 C16 C11 178.6(3) . . . . ?
C12 C11 C16 C15 -0.6(5) . . . . ?
B1 C11 C16 C15 178.8(3) . . . . ?
C14 C15 C17 C20' -155.6(9) . . . . ?
C16 C15 C17 C20' 25.6(10) . . . . ?
C14 C15 C17 C18 0.7(11) . . . . ?
C16 C15 C17 C18 -178.0(10) . . . . ?
C14 C15 C17 C19' 78.1(9) . . . . ?
C16 C15 C17 C19' -100.6(9) . . . . ?
C14 C15 C17 C19 124.7(10) . . . . ?
C16 C15 C17 C19 -54.0(10) . . . . ?
C14 C15 C17 C20 -122.9(8) . . . . ?
C16 C15 C17 C20 58.4(9) . . . . ?
C14 C15 C17 C18' -34.5(8) . . . . ?
C16 C15 C17 C18' 146.7(7) . . . . ?
C41 B2 C21 C26 -6.9(4) . . . . ?
C31 B2 C21 C26 108.3(3) . . . . ?
B1 B2 C21 C26 -131.5(3) . . . . ?
Li1 B2 C21 C26 -97.8(6) . . . . ?
C41 B2 C21 C22 171.4(3) . . . . ?
C31 B2 C21 C22 -73.4(3) . . . . ?
B1 B2 C21 C22 46.7(3) . . . . ?
Li1 B2 C21 C22 80.5(7) . . . . ?
C26 C21 C22 C23 0.9(4) . . . . ?
B2 C21 C22 C23 -177.4(3) . . . . ?
C26 C21 C22 C12 177.3(3) . . . . ?
B2 C21 C22 C12 -1.1(4) . . . . ?
C13 C12 C22 C23 -34.3(4) . . . . ?
C11 C12 C22 C23 144.5(3) . . . . ?
C13 C12 C22 C21 149.4(3) . . . . ?
C11 C12 C22 C21 -31.8(4) . . . . ?
C21 C22 C23 C24 -1.7(5) . . . . ?
C12 C22 C23 C24 -178.0(3) . . . . ?
C22 C23 C24 C25 0.6(5) . . . . ?
C23 C24 C25 C26 1.2(5) . . . . ?
C23 C24 C25 C27 -176.7(3) . . . . ?
C24 C25 C26 C21 -2.0(5) . . . . ?
C27 C25 C26 C21 175.8(3) . . . . ?
C22 C21 C26 C25 1.0(4) . . . . ?
B2 C21 C26 C25 179.3(3) . . . . ?
C24 C25 C27 C29 -51.4(4) . . . . ?
C26 C25 C27 C29 130.8(3) . . . . ?
C24 C25 C27 C28 -172.7(3) . . . . ?
C26 C25 C27 C28 9.6(5) . . . . ?
C24 C25 C27 C30 68.1(4) . . . . ?
C26 C25 C27 C30 -109.7(4) . . . . ?
C21 B2 C31 C36 46.9(5) . . . . ?
C41 B2 C31 C36 172.1(3) . . . . ?
B1 B2 C31 C36 -64.6(4) . . . . ?
Li1 B2 C31 C36 -122.6(4) . . . . ?
C21 B2 C31 C32 -131.6(3) . . . . ?
C41 B2 C31 C32 -6.5(3) . . . . ?
B1 B2 C31 C32 116.9(3) . . . . ?
Li1 B2 C31 C32 58.9(3) . . . . ?
C36 C31 C32 C33 1.4(4) . . . . ?
B2 C31 C32 C33 -179.8(3) . . . . ?
C36 C31 C32 C42 -174.9(3) . . . . ?
B2 C31 C32 C42 4.0(3) . . . . ?
C31 C32 C33 C34 -0.9(5) . . . . ?
C42 C32 C33 C34 174.7(3) . . . . ?
C32 C33 C34 C35 -0.7(5) . . . . ?
C33 C34 C35 C36 1.7(5) . . . . ?
C33 C34 C35 C37 179.3(3) . . . . ?
C32 C31 C36 C35 -0.4(5) . . . . ?
B2 C31 C36 C35 -178.8(3) . . . . ?
C34 C35 C36 C31 -1.1(5) . . . . ?
C37 C35 C36 C31 -178.7(3) . . . . ?
C34 C35 C37 C38' 166.5(12) . . . . ?
C36 C35 C37 C38' -16.0(13) . . . . ?
C34 C35 C37 C40' -71.2(10) . . . . ?
C36 C35 C37 C40' 106.3(10) . . . . ?
C34 C35 C37 C38 126.9(6) . . . . ?
C36 C35 C37 C38 -55.6(7) . . . . ?
C34 C35 C37 C40 -116.1(8) . . . . ?
C36 C35 C37 C40 61.4(8) . . . . ?
C34 C35 C37 C39' 45.6(10) . . . . ?
C36 C35 C37 C39' -136.9(9) . . . . ?
C34 C35 C37 C39 7.5(9) . . . . ?
C36 C35 C37 C39 -175.0(8) . . . . ?
C21 B2 C41 C46 -46.2(5) . . . . ?
C31 B2 C41 C46 -171.2(3) . . . . ?
B1 B2 C41 C46 68.1(4) . . . . ?
Li1 B2 C41 C46 107.0(4) . . . . ?
C21 B2 C41 C42 132.0(3) . . . . ?
C31 B2 C41 C42 7.0(3) . . . . ?
B1 B2 C41 C42 -113.7(3) . . . . ?
Li1 B2 C41 C42 -74.8(3) . . . . ?
C21 B2 C41 Li1 -153.2(3) . . . . ?
C31 B2 C41 Li1 81.8(3) . . . . ?
B1 B2 C41 Li1 -38.9(3) . . . . ?
C46 C41 C42 C43 -2.8(4) . . . . ?
B2 C41 C42 C43 178.7(3) . . . . ?
Li1 C41 C42 C43 107.8(3) . . . . ?
C46 C41 C42 C32 173.1(3) . . . . ?
B2 C41 C42 C32 -5.4(3) . . . . ?
Li1 C41 C42 C32 -76.4(3) . . . . ?
C46 C41 C42 Li1 -110.5(3) . . . . ?
B2 C41 C42 Li1 71.0(2) . . . . ?
C33 C32 C42 C43 0.5(5) . . . . ?
C31 C32 C42 C43 176.5(3) . . . . ?
C33 C32 C42 C41 -175.1(3) . . . . ?
C31 C32 C42 C41 0.9(4) . . . . ?
C33 C32 C42 Li1 121.9(4) . . . . ?
C31 C32 C42 Li1 -62.1(3) . . . . ?
C41 C42 C43 C44 3.6(5) . . . . ?
C32 C42 C43 C44 -171.6(3) . . . . ?
Li1 C42 C43 C44 80.7(4) . . . . ?
C42 C43 C44 C45 -1.4(5) . . . . ?
C43 C44 C45 C46 -1.5(5) . . . . ?
C43 C44 C45 C47 173.7(3) . . . . ?
C44 C45 C46 C41 2.3(4) . . . . ?
C47 C45 C46 C41 -172.7(3) . . . . ?
C42 C41 C46 C45 -0.2(4) . . . . ?
B2 C41 C46 C45 177.8(3) . . . . ?
Li1 C41 C46 C45 -91.4(4) . . . . ?
C46 C45 C47 C49 -18.3(5) . . . . ?
C44 C45 C47 C49 166.8(3) . . . . ?
C46 C45 C47 C50 102.4(4) . . . . ?
C44 C45 C47 C50 -72.5(4) . . . . ?
C46 C45 C47 C48 -138.2(3) . . . . ?
C44 C45 C47 C48 46.9(4) . . . . ?
C55 O51 C52 C53 -6.4(6) . . . . ?
Li1 O51 C52 C53 -166.6(4) . . . . ?
O51 C52 C53 C54 15.1(7) . . . . ?
C52 C53 C54 C55 -17.6(6) . . . . ?
C52 O51 C55 C54 -5.0(6) . . . . ?
Li1 O51 C55 C54 157.1(4) . . . . ?
C53 C54 C55 O51 14.3(6) . . . . ?
C65 O61 C62 C63 -29.5(16) . . . . ?
Li1 O61 C62 C63 154.4(8) . . . . ?
C65 O61 C62' C63 28(3) . . . . ?
Li1 O61 C62' C63 -175.5(15) . . . . ?
O61 C62' C63 C64 -18(3) . . . . ?
O61 C62 C63 C64 37.7(15) . . . . ?
C62' C63 C64 C65 3(2) . . . . ?
C62 C63 C64 C65 -32.2(11) . . . . ?
C62 O61 C65 C64 8.0(11) . . . . ?
C62' O61 C65 C64 -26.5(16) . . . . ?
Li1 O61 C65 C64 -176.5(5) . . . . ?
C63 C64 C65 O61 15.4(8) . . . . ?
C75 O71 C72 C73 -0.1(6) . . . . ?
Li2 O71 C72 C73 174.9(4) . . . . ?
O71 C72 C73 C74 10.6(7) . . . . ?
C72 C73 C74 C75 -16.5(8) . . . . ?
C72 O71 C75 C74 -10.0(5) . . . . ?
Li2 O71 C75 C74 175.1(4) . . . . ?
C73 C74 C75 O71 16.4(7) . . . . ?
C88 O81 C81 C82 170.6(3) . . . . ?
Li2 O81 C81 C82 28.7(4) . . . . ?
C83 O82 C82 C81 -77.6(4) . . . . ?
Li2 O82 C82 C81 42.6(4) . . . . ?
O81 C81 C82 O82 -46.6(4) . . . . ?
C82 O82 C83 C84 103.9(4) . . . . ?
Li2 O82 C83 C84 -17.2(4) . . . . ?
C85 O83 C84 C83 -175.4(3) . . . . ?
Li2 O83 C84 C83 -58.2(4) . . . . ?
C85 O83 C84 Li2 -117.1(3) . . . . ?
O82 C83 C84 O83 52.6(4) . . . . ?
O82 C83 C84 Li2 12.7(3) . . . . ?
C84 O83 C85 C86 75.2(4) . . . . ?
Li2 O83 C85 C86 -37.4(4) . . . . ?
C87 O84 C86 C85 -161.2(3) . . . . ?
Li2 O84 C86 C85 -41.0(4) . . . . ?
O83 C85 C86 O84 52.3(4) . . . . ?
C86 O84 C87 C88 78.1(4) . . . . ?
Li2 O84 C87 C88 -43.8(4) . . . . ?
C81 O81 C88 C87 -168.2(3) . . . . ?
Li2 O81 C88 C87 -26.3(4) . . . . ?
O84 C87 C88 O81 46.2(4) . . . . ?

_refine_diff_density_max         0.306
_refine_diff_density_min         -0.212
_refine_diff_density_rms         0.041


####################################################################### 
# 
# 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_wa2506
_database_code_depnum_ccdc_archive 'CCDC 1819688'
_audit_update_record             
;
2018-01-26 deposited with the CCDC.
2018-03-19 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         'C53 H75 B2 Li O3'
_chemical_formula_sum            'C53 H75 B2 Li O3'
_chemical_formula_weight         788.69

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'
O O 0.0106 0.0060 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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+1/2, -z'

_cell_length_a                   14.7750(10)
_cell_length_b                   19.9973(10)
_cell_length_c                   17.9098(12)
_cell_angle_alpha                90
_cell_angle_beta                 109.105(5)
_cell_angle_gamma                90
_cell_volume                     5000.2(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    20496
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      25.65

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.048
_exptl_crystal_F_000             1720
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.170
_exptl_absorpt_coefficient_mu    0.062
_shelx_estimated_absorpt_T_min   0.985
_shelx_estimated_absorpt_T_max   0.990
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.755
_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            44665
_diffrn_reflns_av_unetI/netI     0.1254
_diffrn_reflns_av_R_equivalents  0.0674
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.366
_diffrn_reflns_theta_max         25.645
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             18711
_reflns_number_gt                9295
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.936
_reflns_Friedel_fraction_max     0.987
_reflns_Friedel_fraction_full    1.000

_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)+(0.0644P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 2800 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   1.5(10)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         18711
_refine_ls_number_parameters     1209
_refine_ls_number_restraints     484
_refine_ls_R_factor_all          0.1458
_refine_ls_R_factor_gt           0.0712
_refine_ls_wR_factor_ref         0.1670
_refine_ls_wR_factor_gt          0.1404
_refine_ls_goodness_of_fit_ref   0.910
_refine_ls_restrained_S_all      0.919
_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
Li1 Li 0.5329(10) 0.3966(6) -0.0617(7) 0.066(2) Uani 1 1 d . . . . .
B1 B 0.5018(5) 0.4805(3) 0.1259(4) 0.0409(16) Uani 1 1 d . . . . .
H1 H 0.514(4) 0.418(3) 0.157(3) 0.048(15) Uiso 1 1 d . . . . .
B2 B 0.5155(5) 0.3890(3) 0.0906(4) 0.0386(16) Uani 1 1 d . . . . .
C1 C 0.5055(5) 0.4568(3) 0.0411(3) 0.0422(14) Uani 1 1 d . . . . .
H1C H 0.442(4) 0.467(2) -0.003(3) 0.025(12) Uiso 1 1 d . . . . .
H2C H 0.563(4) 0.471(3) 0.029(3) 0.039(15) Uiso 1 1 d . . . . .
C11 C 0.5830(4) 0.5199(3) 0.1922(3) 0.0401(14) Uani 1 1 d . . . . .
C12 C 0.5403(4) 0.5528(3) 0.2418(3) 0.0437(15) Uani 1 1 d . . . . .
C13 C 0.5958(5) 0.5904(3) 0.3055(4) 0.0573(18) Uani 1 1 d . . . . .
H13 H 0.567533 0.609698 0.340995 0.069 Uiso 1 1 calc R U . . .
C14 C 0.6917(5) 0.5997(3) 0.3171(5) 0.070(2) Uani 1 1 d . . . . .
H14 H 0.728826 0.625444 0.361082 0.084 Uiso 1 1 calc R U . . .
C15 C 0.7356(5) 0.5727(3) 0.2668(5) 0.069(2) Uani 1 1 d . . . . .
C16 C 0.6802(5) 0.5315(3) 0.2058(4) 0.0515(16) Uani 1 1 d . . . . .
H16 H 0.710006 0.510638 0.172220 0.062 Uiso 1 1 calc R U . . .
C17 C 0.8429(6) 0.5887(4) 0.2799(7) 0.096(3) Uani 1 1 d . . . . .
C18 C 0.9040(8) 0.5455(9) 0.3424(13) 0.243(10) Uani 1 1 d . . . . .
H18A H 0.886511 0.498635 0.329284 0.365 Uiso 1 1 calc R U . . .
H18B H 0.971199 0.552347 0.346722 0.365 Uiso 1 1 calc R U . . .
H18C H 0.895051 0.556652 0.392777 0.365 Uiso 1 1 calc R U . . .
C19 C 0.8593(10) 0.6604(6) 0.2900(13) 0.239(11) Uani 1 1 d . . . . .
H19A H 0.814623 0.684037 0.245003 0.359 Uiso 1 1 calc R U . . .
H19B H 0.849082 0.674858 0.338910 0.359 Uiso 1 1 calc R U . . .
H19C H 0.925230 0.670553 0.292856 0.359 Uiso 1 1 calc R U . . .
C20 C 0.8680(9) 0.5731(8) 0.2024(9) 0.184(7) Uani 1 1 d . . . . .
H20A H 0.859026 0.525233 0.190386 0.275 Uiso 1 1 calc R U . . .
H20B H 0.825661 0.598942 0.158257 0.275 Uiso 1 1 calc R U . . .
H20C H 0.934735 0.585320 0.210589 0.275 Uiso 1 1 calc R U . . .
C21 C 0.4069(4) 0.5088(3) 0.1393(3) 0.0406(14) Uani 1 1 d . . . . .
C22 C 0.4342(4) 0.5469(3) 0.2095(3) 0.0431(14) Uani 1 1 d . . . . .
C23 C 0.3656(5) 0.5791(3) 0.2340(4) 0.0552(17) Uani 1 1 d . . . . .
H23 H 0.384019 0.602059 0.283140 0.066 Uiso 1 1 calc R U . . .
C24 C 0.2696(5) 0.5778(4) 0.1864(5) 0.067(2) Uani 1 1 d . . . . .
H24 H 0.223008 0.599481 0.203960 0.080 Uiso 1 1 calc R U . . .
C25 C 0.2409(5) 0.5454(4) 0.1142(5) 0.067(2) Uani 1 1 d . . . . .
C26 C 0.3103(5) 0.5106(3) 0.0921(4) 0.0543(17) Uani 1 1 d . . . . .
H26 H 0.291128 0.487334 0.043164 0.065 Uiso 1 1 calc R U . . .
C27 C 0.1367(6) 0.5540(5) 0.0575(6) 0.098(3) Uani 1 1 d . . . . .
C28 C 0.0697(8) 0.5360(10) 0.1006(9) 0.230(9) Uani 1 1 d . . . . .
H28A H 0.085950 0.561549 0.149941 0.345 Uiso 1 1 calc R U . . .
H28B H 0.003928 0.546431 0.067700 0.345 Uiso 1 1 calc R U . . .
H28C H 0.074963 0.488038 0.112710 0.345 Uiso 1 1 calc R U . . .
C29 C 0.1181(8) 0.5172(8) -0.0201(9) 0.199(8) Uani 1 1 d . . . . .
H29A H 0.164736 0.531507 -0.045121 0.298 Uiso 1 1 calc R U . . .
H29B H 0.124226 0.468925 -0.010184 0.298 Uiso 1 1 calc R U . . .
H29C H 0.053191 0.527318 -0.055194 0.298 Uiso 1 1 calc R U . . .
C30 C 0.1246(8) 0.6290(7) 0.0312(9) 0.171(6) Uani 1 1 d . . . . .
H30A H 0.169494 0.639571 0.002941 0.256 Uiso 1 1 calc R U . . .
H30B H 0.058878 0.636605 -0.003732 0.256 Uiso 1 1 calc R U . . .
H30C H 0.137916 0.657671 0.077901 0.256 Uiso 1 1 calc R U . . .
C31 C 0.6118(4) 0.3447(3) 0.1197(3) 0.0378(14) Uani 1 1 d . . . . .
C32 C 0.5859(4) 0.2775(3) 0.1239(3) 0.0368(13) Uani 1 1 d . . . . .
C33 C 0.6557(5) 0.2286(3) 0.1459(4) 0.0490(16) Uani 1 1 d . . . . .
H33 H 0.638252 0.183616 0.151446 0.059 Uiso 1 1 calc R U . . .
C34 C 0.7502(5) 0.2445(3) 0.1597(4) 0.0523(17) Uani 1 1 d . . . . .
H34 H 0.796663 0.209812 0.173328 0.063 Uiso 1 1 calc R U . . .
C35 C 0.7798(4) 0.3092(3) 0.1545(3) 0.0472(15) Uani 1 1 d . . . . .
C36 C 0.7089(4) 0.3595(3) 0.1352(3) 0.0385(13) Uani 1 1 d . . . . .
H36 H 0.727504 0.404697 0.132759 0.046 Uiso 1 1 calc R U . . .
C37 C 0.8846(5) 0.3268(4) 0.1691(4) 0.0610(18) Uani 1 1 d . . . . .
C38 C 0.9503(14) 0.2649(11) 0.186(2) 0.081(7) Uani 0.53(4) 1 d . U P A 1
H38A H 0.943486 0.240676 0.231784 0.122 Uiso 0.53(4) 1 calc R U P A 1
H38B H 0.932266 0.235471 0.140018 0.122 Uiso 0.53(4) 1 calc R U P A 1
H38C H 1.017044 0.279088 0.198196 0.122 Uiso 0.53(4) 1 calc R U P A 1
C39 C 0.891(2) 0.366(2) 0.100(2) 0.102(11) Uani 0.53(4) 1 d . U P A 1
H39A H 0.958475 0.377775 0.109059 0.153 Uiso 0.53(4) 1 calc R U P A 1
H39B H 0.866752 0.339335 0.052201 0.153 Uiso 0.53(4) 1 calc R U P A 1
H39C H 0.853409 0.407110 0.094962 0.153 Uiso 0.53(4) 1 calc R U P A 1
C40 C 0.9170(17) 0.3693(17) 0.2479(17) 0.099(8) Uani 0.53(4) 1 d . U P A 1
H40A H 0.911633 0.341963 0.291637 0.149 Uiso 0.53(4) 1 calc R U P A 1
H40B H 0.983626 0.383569 0.259340 0.149 Uiso 0.53(4) 1 calc R U P A 1
H40C H 0.875782 0.408758 0.241447 0.149 Uiso 0.53(4) 1 calc R U P A 1
C38' C 0.933(2) 0.2699(15) 0.135(3) 0.101(10) Uani 0.47(4) 1 d . U P A 2
H38D H 0.898493 0.264287 0.078754 0.151 Uiso 0.47(4) 1 calc R U P A 2
H38E H 0.999785 0.281850 0.143052 0.151 Uiso 0.47(4) 1 calc R U P A 2
H38F H 0.931006 0.227908 0.162979 0.151 Uiso 0.47(4) 1 calc R U P A 2
C39' C 0.902(3) 0.3893(19) 0.126(3) 0.092(11) Uani 0.47(4) 1 d . U P A 2
H39D H 0.863629 0.386345 0.070098 0.137 Uiso 0.47(4) 1 calc R U P A 2
H39E H 0.882123 0.429039 0.149281 0.137 Uiso 0.47(4) 1 calc R U P A 2
H39F H 0.969642 0.392610 0.131981 0.137 Uiso 0.47(4) 1 calc R U P A 2
C40' C 0.941(2) 0.331(2) 0.2523(17) 0.106(11) Uani 0.47(4) 1 d . U P A 2
H40D H 1.006960 0.342363 0.257834 0.158 Uiso 0.47(4) 1 calc R U P A 2
H40E H 0.913586 0.365598 0.277491 0.158 Uiso 0.47(4) 1 calc R U P A 2
H40F H 0.938924 0.287781 0.277640 0.158 Uiso 0.47(4) 1 calc R U P A 2
C41 C 0.4348(4) 0.3316(3) 0.0749(3) 0.0392(14) Uani 1 1 d . . . . .
C42 C 0.4816(4) 0.2699(3) 0.0971(3) 0.0416(14) Uani 1 1 d . . . . .
C43 C 0.4290(5) 0.2107(3) 0.0885(4) 0.0550(17) Uani 1 1 d . . . . .
H43 H 0.460707 0.169409 0.105652 0.066 Uiso 1 1 calc R U . . .
C44 C 0.3312(5) 0.2127(4) 0.0553(4) 0.0609(19) Uani 1 1 d . . . . .
H44 H 0.296309 0.171991 0.048513 0.073 Uiso 1 1 calc R U . . .
C45 C 0.2817(4) 0.2713(4) 0.0313(3) 0.0526(16) Uani 1 1 d . . . . .
C46 C 0.3360(4) 0.3317(3) 0.0426(3) 0.0461(15) Uani 1 1 d . . . . .
H46 H 0.303476 0.373007 0.027548 0.055 Uiso 1 1 calc R U . . .
C47 C 0.1725(5) 0.2736(5) -0.0083(4) 0.075(2) Uani 1 1 d . . . . .
C48 C 0.1290(9) 0.3153(10) 0.0428(10) 0.136(7) Uani 0.777(16) 1 d . U P B 1
H48A H 0.158861 0.359652 0.051550 0.205 Uiso 0.777(16) 1 calc R U P B 1
H48B H 0.059900 0.320065 0.015913 0.205 Uiso 0.777(16) 1 calc R U P B 1
H48C H 0.140167 0.293002 0.093766 0.205 Uiso 0.777(16) 1 calc R U P B 1
C49 C 0.1271(9) 0.2054(8) -0.0221(12) 0.138(7) Uani 0.777(16) 1 d . U P B 1
H49A H 0.155381 0.178977 -0.054876 0.207 Uiso 0.777(16) 1 calc R U P B 1
H49B H 0.138297 0.182898 0.028760 0.207 Uiso 0.777(16) 1 calc R U P B 1
H49C H 0.058029 0.209961 -0.049093 0.207 Uiso 0.777(16) 1 calc R U P B 1
C50 C 0.1496(8) 0.3117(8) -0.0887(7) 0.113(5) Uani 0.777(16) 1 d . U P B 1
H50A H 0.179359 0.356066 -0.079306 0.170 Uiso 0.777(16) 1 calc R U P B 1
H50B H 0.175104 0.286349 -0.124204 0.170 Uiso 0.777(16) 1 calc R U P B 1
H50C H 0.080116 0.316476 -0.112837 0.170 Uiso 0.777(16) 1 calc R U P B 1
C48' C 0.124(2) 0.236(2) 0.056(2) 0.083(13) Uani 0.223(16) 1 d . U P B 2
H48D H 0.149077 0.190284 0.067307 0.125 Uiso 0.223(16) 1 calc R U P B 2
H48E H 0.140522 0.261520 0.105165 0.125 Uiso 0.223(16) 1 calc R U P B 2
H48F H 0.053935 0.234062 0.031899 0.125 Uiso 0.223(16) 1 calc R U P B 2
C49' C 0.148(3) 0.222(3) -0.076(3) 0.098(15) Uani 0.223(16) 1 d . U P B 2
H49D H 0.186446 0.181765 -0.057534 0.147 Uiso 0.223(16) 1 calc R U P B 2
H49E H 0.079901 0.210964 -0.091137 0.147 Uiso 0.223(16) 1 calc R U P B 2
H49F H 0.162436 0.241177 -0.120880 0.147 Uiso 0.223(16) 1 calc R U P B 2
C50' C 0.127(3) 0.339(2) -0.017(3) 0.087(14) Uani 0.223(16) 1 d . U P B 2
H50D H 0.057884 0.333529 -0.043085 0.131 Uiso 0.223(16) 1 calc R U P B 2
H50E H 0.139417 0.359019 0.034919 0.131 Uiso 0.223(16) 1 calc R U P B 2
H50F H 0.153225 0.367301 -0.049574 0.131 Uiso 0.223(16) 1 calc R U P B 2
O51 O 0.4230(5) 0.4322(3) -0.1510(3) 0.1006(18) Uani 1 1 d . . . . .
C52 C 0.4240(12) 0.4936(8) -0.1885(10) 0.203(7) Uani 1 1 d . . . . .
H52A H 0.431280 0.486545 -0.240947 0.244 Uiso 1 1 calc R U . . .
H52B H 0.477594 0.521801 -0.156188 0.244 Uiso 1 1 calc R U . . .
C53 C 0.3340(12) 0.5244(8) -0.1965(12) 0.210(8) Uani 1 1 d . . . . .
H53A H 0.336891 0.549747 -0.148269 0.252 Uiso 1 1 calc R U . . .
H53B H 0.314391 0.555049 -0.242456 0.252 Uiso 1 1 calc R U . . .
C54 C 0.2703(13) 0.4694(9) -0.2080(15) 0.277(12) Uani 1 1 d . . . . .
H54A H 0.236736 0.462097 -0.265033 0.333 Uiso 1 1 calc R U . . .
H54B H 0.221772 0.477856 -0.181840 0.333 Uiso 1 1 calc R U . . .
C55 C 0.3274(9) 0.4112(6) -0.1735(9) 0.153(5) Uani 1 1 d . . . . .
H55A H 0.311475 0.395256 -0.126957 0.184 Uiso 1 1 calc R U . . .
H55B H 0.315757 0.374505 -0.212535 0.184 Uiso 1 1 calc R U . . .
O61 O 0.6408(4) 0.4408(3) -0.0790(3) 0.0900(18) Uani 1 1 d . . . . .
C62 C 0.6940(9) 0.5012(5) -0.0438(7) 0.134(4) Uani 1 1 d . . . . .
H62C H 0.718102 0.497744 0.014506 0.161 Uiso 0.60(4) 1 calc R U P C 1
H62D H 0.652560 0.541235 -0.058913 0.161 Uiso 0.60(4) 1 calc R U P C 1
H62E H 0.649325 0.535308 -0.036093 0.161 Uiso 0.40(4) 1 calc R U P C 2
H62F H 0.741185 0.490446 0.008383 0.161 Uiso 0.40(4) 1 calc R U P C 2
C63 C 0.776(2) 0.5058(14) -0.0760(15) 0.098(6) Uani 0.60(4) 1 d . U P C 1
H63A H 0.778746 0.551063 -0.097488 0.118 Uiso 0.60(4) 1 calc R U P C 1
H63B H 0.837468 0.497345 -0.033239 0.118 Uiso 0.60(4) 1 calc R U P C 1
C64 C 0.764(2) 0.4632(14) -0.1292(19) 0.105(7) Uani 0.60(4) 1 d . U P C 1
H64A H 0.824273 0.437850 -0.120230 0.126 Uiso 0.60(4) 1 calc R U P C 1
H64B H 0.748805 0.486186 -0.180819 0.126 Uiso 0.60(4) 1 calc R U P C 1
C65 C 0.6849(17) 0.4155(12) -0.1318(15) 0.081(5) Uani 0.60(4) 1 d . U P C 1
H65A H 0.638241 0.412869 -0.185921 0.098 Uiso 0.60(4) 1 calc R U P C 1
H65B H 0.710887 0.370184 -0.115418 0.098 Uiso 0.60(4) 1 calc R U P C 1
C63' C 0.741(3) 0.5261(19) -0.093(2) 0.090(7) Uani 0.40(4) 1 d . U P C 2
H63C H 0.810461 0.529921 -0.064923 0.108 Uiso 0.40(4) 1 calc R U P C 2
H63D H 0.715513 0.570709 -0.113690 0.108 Uiso 0.40(4) 1 calc R U P C 2
C64' C 0.721(3) 0.4771(14) -0.1578(17) 0.078(7) Uani 0.40(4) 1 d . U P C 2
H64C H 0.702287 0.501049 -0.208987 0.093 Uiso 0.40(4) 1 calc R U P C 2
H64D H 0.780717 0.451792 -0.152701 0.093 Uiso 0.40(4) 1 calc R U P C 2
C65' C 0.654(3) 0.4355(19) -0.157(2) 0.087(7) Uani 0.40(4) 1 d . U P C 2
H65C H 0.671742 0.389204 -0.165801 0.105 Uiso 0.40(4) 1 calc R U P C 2
H65D H 0.593245 0.446937 -0.199236 0.105 Uiso 0.40(4) 1 calc R U P C 2
O71 O 0.5348(4) 0.3018(2) -0.0794(3) 0.0650(12) Uani 1 1 d . . . . .
C72 C 0.4488(6) 0.2606(4) -0.1103(4) 0.0765(19) Uani 1 1 d . . . . .
H72C H 0.410470 0.263754 -0.074309 0.092 Uiso 0.63(2) 1 calc R U P D 1
H72D H 0.409369 0.278072 -0.162542 0.092 Uiso 0.63(2) 1 calc R U P D 1
H72E H 0.420693 0.261808 -0.168634 0.092 Uiso 0.37(2) 1 calc R U P D 2
H72F H 0.399478 0.270048 -0.085370 0.092 Uiso 0.37(2) 1 calc R U P D 2
C73 C 0.4715(13) 0.1916(6) -0.1184(11) 0.072(4) Uani 0.63(2) 1 d . U P D 1
H73A H 0.469647 0.181415 -0.172929 0.086 Uiso 0.63(2) 1 calc R U P D 1
H73B H 0.427185 0.161287 -0.103613 0.086 Uiso 0.63(2) 1 calc R U P D 1
C74 C 0.5708(15) 0.1866(8) -0.0614(12) 0.080(4) Uani 0.63(2) 1 d . U P D 1
H74A H 0.607495 0.151655 -0.078279 0.096 Uiso 0.63(2) 1 calc R U P D 1
H74B H 0.569677 0.175435 -0.007845 0.096 Uiso 0.63(2) 1 calc R U P D 1
C73' C 0.516(2) 0.1867(13) -0.074(2) 0.069(5) Uani 0.37(2) 1 d . U P D 2
H73C H 0.517198 0.177948 -0.019162 0.082 Uiso 0.37(2) 1 calc R U P D 2
H73D H 0.485164 0.148031 -0.107002 0.082 Uiso 0.37(2) 1 calc R U P D 2
C74' C 0.616(2) 0.1940(11) -0.0749(14) 0.068(5) Uani 0.37(2) 1 d . U P D 2
H74C H 0.663056 0.168976 -0.031918 0.082 Uiso 0.37(2) 1 calc R U P D 2
H74D H 0.622365 0.182296 -0.126613 0.082 Uiso 0.37(2) 1 calc R U P D 2
C75 C 0.6187(6) 0.2602(4) -0.0619(5) 0.0785(19) Uani 1 1 d . . . . .
H75C H 0.666158 0.271283 -0.009867 0.094 Uiso 0.63(2) 1 calc R U P D 1
H75D H 0.649383 0.263600 -0.103304 0.094 Uiso 0.63(2) 1 calc R U P D 1
H75E H 0.658865 0.279514 -0.091208 0.094 Uiso 0.37(2) 1 calc R U P D 2
H75F H 0.654591 0.266631 -0.005040 0.094 Uiso 0.37(2) 1 calc R U P D 2
Li1A Li 0.4973(8) 0.3745(6) 0.4568(6) 0.060(2) Uani 1 1 d . . . . .
B1A B 0.4978(5) 0.4231(3) 0.6010(4) 0.0365(15) Uani 1 1 d . . . . .
H1A H 0.520(4) 0.469(3) 0.660(3) 0.040(14) Uiso 1 1 d . . . . .
B2A B 0.5151(5) 0.5197(3) 0.6102(4) 0.0386(15) Uani 1 1 d . . . . .
C1A C 0.5012(4) 0.4747(3) 0.5333(3) 0.0381(13) Uani 1 1 d . . . . .
H1CA H 0.568(4) 0.472(3) 0.518(3) 0.055(16) Uiso 1 1 d . . . . .
H2CA H 0.438(4) 0.482(2) 0.491(3) 0.025(12) Uiso 1 1 d . . . . .
C11A C 0.4005(4) 0.3859(3) 0.6009(3) 0.0395(14) Uani 1 1 d . . . . .
C12A C 0.4270(4) 0.3281(3) 0.6476(3) 0.0389(14) Uani 1 1 d . . . . .
C13A C 0.3563(5) 0.2855(3) 0.6572(4) 0.0514(16) Uani 1 1 d . . . . .
H13A H 0.373472 0.247422 0.690548 0.062 Uiso 1 1 calc R U . . .
C14A C 0.2612(5) 0.2997(3) 0.6172(4) 0.0582(18) Uani 1 1 d . . . . .
H14A H 0.213601 0.270530 0.623658 0.070 Uiso 1 1 calc R U . . .
C15A C 0.2324(5) 0.3548(3) 0.5683(4) 0.0578(18) Uani 1 1 d . . . . .
C16A C 0.3042(4) 0.3981(3) 0.5619(4) 0.0469(15) Uani 1 1 d . . . . .
H16A H 0.286348 0.436894 0.529827 0.056 Uiso 1 1 calc R U . . .
C17A C 0.1259(5) 0.3658(4) 0.5228(6) 0.083(2) Uani 1 1 d . . . . .
C18A C 0.1067(5) 0.4199(4) 0.4616(5) 0.087(3) Uani 1 1 d . . . . .
H18D H 0.037503 0.424016 0.435076 0.131 Uiso 1 1 calc R U . . .
H18E H 0.132165 0.462384 0.487168 0.131 Uiso 1 1 calc R U . . .
H18F H 0.137926 0.408627 0.422682 0.131 Uiso 1 1 calc R U . . .
C19A C 0.0726(6) 0.3832(7) 0.5814(7) 0.145(5) Uani 1 1 d . . . . .
H19D H 0.084477 0.348239 0.621827 0.218 Uiso 1 1 calc R U . . .
H19E H 0.095852 0.426193 0.606737 0.218 Uiso 1 1 calc R U . . .
H19F H 0.003723 0.386256 0.552908 0.218 Uiso 1 1 calc R U . . .
C20A C 0.0864(8) 0.2998(5) 0.4776(10) 0.205(8) Uani 1 1 d . . . . .
H20D H 0.097393 0.262703 0.515363 0.308 Uiso 1 1 calc R U . . .
H20E H 0.017548 0.304437 0.449771 0.308 Uiso 1 1 calc R U . . .
H20F H 0.119421 0.290601 0.439340 0.308 Uiso 1 1 calc R U . . .
C21A C 0.5777(4) 0.3697(3) 0.6487(3) 0.0373(13) Uani 1 1 d . . . . .
C22A C 0.5307(4) 0.3186(3) 0.6751(3) 0.0383(14) Uani 1 1 d . . . . .
C23A C 0.5832(5) 0.2656(3) 0.7194(3) 0.0501(16) Uani 1 1 d . . . . .
H23A H 0.551848 0.231814 0.739072 0.060 Uiso 1 1 calc R U . . .
C24A C 0.6813(5) 0.2625(3) 0.7344(3) 0.0537(17) Uani 1 1 d . . . . .
H24A H 0.716322 0.226234 0.764545 0.064 Uiso 1 1 calc R U . . .
C25A C 0.7298(4) 0.3106(3) 0.7069(4) 0.0486(15) Uani 1 1 d . . . . .
C26A C 0.6762(4) 0.3646(3) 0.6646(3) 0.0403(14) Uani 1 1 d . . . . .
H26A H 0.708305 0.398781 0.646106 0.048 Uiso 1 1 calc R U . . .
C27A C 0.8375(6) 0.3067(4) 0.7199(5) 0.081(2) Uani 1 1 d . . . . .
C28A C 0.8801(7) 0.2396(5) 0.7510(8) 0.136(5) Uani 1 1 d . . . . .
H28D H 0.844071 0.204143 0.716002 0.203 Uiso 1 1 calc R U . . .
H28E H 0.947151 0.238196 0.752885 0.203 Uiso 1 1 calc R U . . .
H28F H 0.876865 0.232870 0.804242 0.203 Uiso 1 1 calc R U . . .
C29A C 0.8903(6) 0.3638(5) 0.7716(8) 0.130(4) Uani 1 1 d . . . . .
H29D H 0.860484 0.406304 0.749488 0.195 Uiso 1 1 calc R U . . .
H29E H 0.887134 0.358300 0.825093 0.195 Uiso 1 1 calc R U . . .
H29F H 0.957420 0.363627 0.773736 0.195 Uiso 1 1 calc R U . . .
C30A C 0.8561(7) 0.3171(5) 0.6400(7) 0.119(4) Uani 1 1 d . . . . .
H30D H 0.829535 0.360315 0.617317 0.178 Uiso 1 1 calc R U . . .
H30E H 0.925170 0.316523 0.649119 0.178 Uiso 1 1 calc R U . . .
H30F H 0.825184 0.281165 0.603393 0.178 Uiso 1 1 calc R U . . .
C31A C 0.4391(4) 0.5725(3) 0.6246(3) 0.0394(14) Uani 1 1 d . . . . .
C32A C 0.4901(4) 0.6199(3) 0.6789(3) 0.0360(13) Uani 1 1 d . . . . .
C33A C 0.4424(4) 0.6720(3) 0.7026(3) 0.0463(15) Uani 1 1 d . . . . .
H33A H 0.477249 0.703695 0.740738 0.056 Uiso 1 1 calc R U . . .
C34A C 0.3438(5) 0.6769(3) 0.6697(4) 0.0515(16) Uani 1 1 d . . . . .
H34A H 0.311371 0.712053 0.686128 0.062 Uiso 1 1 calc R U . . .
C35A C 0.2912(4) 0.6317(3) 0.6132(4) 0.0490(16) Uani 1 1 d . . . . .
C36A C 0.3402(4) 0.5794(3) 0.5919(4) 0.0443(14) Uani 1 1 d . . . . .
H36A H 0.305161 0.547683 0.554018 0.053 Uiso 1 1 calc R U . . .
C37A C 0.1837(5) 0.6397(4) 0.5736(5) 0.073(2) Uani 1 1 d . . . . .
C38A C 0.1326(6) 0.5793(5) 0.5981(7) 0.104(3) Uani 1 1 d . . . . .
H38G H 0.147321 0.579343 0.655551 0.156 Uiso 1 1 calc R U . . .
H38H H 0.063173 0.583257 0.572312 0.156 Uiso 1 1 calc R U . . .
H38I H 0.155101 0.537483 0.581738 0.156 Uiso 1 1 calc R U . . .
C39A C 0.1426(6) 0.7024(5) 0.5975(8) 0.126(4) Uani 1 1 d . . . . .
H39G H 0.159223 0.703668 0.655143 0.189 Uiso 1 1 calc R U . . .
H39H H 0.169273 0.741863 0.579727 0.189 Uiso 1 1 calc R U . . .
H39I H 0.072764 0.702363 0.573148 0.189 Uiso 1 1 calc R U . . .
C40A C 0.1584(6) 0.6372(7) 0.4845(6) 0.123(4) Uani 1 1 d . . . . .
H40G H 0.185236 0.596491 0.469545 0.184 Uiso 1 1 calc R U . . .
H40H H 0.088640 0.636973 0.459929 0.184 Uiso 1 1 calc R U . . .
H40I H 0.185149 0.676473 0.466508 0.184 Uiso 1 1 calc R U . . .
C41A C 0.6144(4) 0.5562(3) 0.6567(3) 0.0399(14) Uani 1 1 d . . . . .
C42A C 0.5952(4) 0.6117(3) 0.6980(3) 0.0417(14) Uani 1 1 d . . . . .
C43A C 0.6688(5) 0.6518(3) 0.7428(3) 0.0493(16) Uani 1 1 d . . . . .
H43A H 0.656316 0.686675 0.774126 0.059 Uiso 1 1 calc R U . . .
C44A C 0.7627(5) 0.6410(3) 0.7419(4) 0.0565(17) Uani 1 1 d . . . . .
H44A H 0.813259 0.668754 0.772845 0.068 Uiso 1 1 calc R U . . .
C45A C 0.7824(5) 0.5905(3) 0.6969(4) 0.0532(16) Uani 1 1 d . . . . .
C46A C 0.7081(4) 0.5477(3) 0.6567(4) 0.0454(15) Uani 1 1 d . . . . .
H46A H 0.721733 0.511135 0.628173 0.054 Uiso 1 1 calc R U . . .
C47A C 0.8820(5) 0.5854(4) 0.6903(6) 0.079(2) Uani 1 1 d . . . . .
C48A C 0.8925(6) 0.5295(4) 0.6357(7) 0.104(3) Uani 1 1 d . . . . .
H48G H 0.844235 0.535117 0.583463 0.156 Uiso 1 1 calc R U . . .
H48H H 0.956634 0.531423 0.630852 0.156 Uiso 1 1 calc R U . . .
H48I H 0.883478 0.486206 0.657825 0.156 Uiso 1 1 calc R U . . .
C49A C 0.9025(6) 0.6519(4) 0.6540(7) 0.115(4) Uani 1 1 d . . . . .
H49G H 0.854445 0.658439 0.601818 0.172 Uiso 1 1 calc R U . . .
H49H H 0.899770 0.689240 0.688576 0.172 Uiso 1 1 calc R U . . .
H49I H 0.966418 0.649915 0.648631 0.172 Uiso 1 1 calc R U . . .
C50A C 0.9568(6) 0.5762(6) 0.7705(7) 0.116(3) Uani 1 1 d . . . . .
H50G H 1.020271 0.573088 0.764620 0.174 Uiso 1 1 calc R U . . .
H50H H 0.955180 0.614535 0.804213 0.174 Uiso 1 1 calc R U . . .
H50I H 0.943376 0.535129 0.794799 0.174 Uiso 1 1 calc R U . . .
O51A O 0.6150(4) 0.3827(3) 0.4292(3) 0.0858(16) Uani 1 1 d . . . . .
C52A C 0.6631(15) 0.3327(10) 0.4112(14) 0.102(5) Uani 0.458(13) 1 d . U P E 1
H52C H 0.620631 0.295692 0.383814 0.122 Uiso 0.458(13) 1 calc R U P E 1
H52D H 0.714225 0.315255 0.457994 0.122 Uiso 0.458(13) 1 calc R U P E 1
C52" C 0.6091(13) 0.3770(10) 0.3403(10) 0.099(5) Uani 0.542(13) 1 d . U P E 2
H52E H 0.577766 0.334856 0.316120 0.119 Uiso 0.542(13) 1 calc R U P E 2
H52F H 0.574604 0.415413 0.308816 0.119 Uiso 0.542(13) 1 calc R U P E 2
C53A C 0.7091(8) 0.3776(7) 0.3477(6) 0.120(3) Uani 1 1 d . . . . .
H53C H 0.758623 0.352087 0.333723 0.144 Uiso 0.458(13) 1 calc R U P E 1
H53D H 0.658111 0.391894 0.298989 0.144 Uiso 0.458(13) 1 calc R U P E 1
H53E H 0.720450 0.410697 0.310623 0.144 Uiso 0.542(13) 1 calc R U P E 2
H53F H 0.728427 0.333029 0.334323 0.144 Uiso 0.542(13) 1 calc R U P E 2
C54A C 0.744(2) 0.4267(17) 0.393(2) 0.129(7) Uani 0.458(13) 1 d . U P E 1
H54C H 0.746288 0.467203 0.361725 0.155 Uiso 0.458(13) 1 calc R U P E 1
H54D H 0.810365 0.416323 0.427598 0.155 Uiso 0.458(13) 1 calc R U P E 1
C54" C 0.7669(16) 0.3954(14) 0.4301(13) 0.125(5) Uani 0.542(13) 1 d . U P E 2
H54E H 0.823460 0.423319 0.433686 0.150 Uiso 0.542(13) 1 calc R U P E 2
H54F H 0.785412 0.356223 0.465667 0.150 Uiso 0.542(13) 1 calc R U P E 2
C55A C 0.6796(10) 0.4368(7) 0.4406(9) 0.174(6) Uani 1 1 d . . . . .
H55C H 0.717979 0.440248 0.497307 0.209 Uiso 0.458(13) 1 calc R U P E 1
H55D H 0.643398 0.478973 0.424588 0.209 Uiso 0.458(13) 1 calc R U P E 1
H55E H 0.695184 0.456672 0.493977 0.209 Uiso 0.542(13) 1 calc R U P E 2
H55F H 0.656213 0.471877 0.399885 0.209 Uiso 0.542(13) 1 calc R U P E 2
O61A O 0.4808(3) 0.2814(2) 0.4764(2) 0.0606(11) Uani 1 1 d . . . . .
C62A C 0.3904(6) 0.2497(4) 0.4567(5) 0.082(2) Uani 1 1 d . . . . .
H62A H 0.364469 0.241756 0.399062 0.099 Uiso 1 1 calc R U . . .
H62B H 0.344845 0.278473 0.472046 0.099 Uiso 1 1 calc R U . . .
C63A C 0.4036(8) 0.1848(5) 0.5003(6) 0.101(3) Uani 1 1 d . . . . .
H63E H 0.375000 0.187035 0.543084 0.122 Uiso 1 1 calc R U . . .
H63F H 0.372401 0.148025 0.463886 0.122 Uiso 1 1 calc R U . . .
C64A C 0.5066(8) 0.1735(4) 0.5330(5) 0.094(2) Uani 1 1 d . . . . .
H64E H 0.523752 0.130054 0.514688 0.113 Uiso 1 1 calc R U . . .
H64F H 0.527475 0.173114 0.591480 0.113 Uiso 1 1 calc R U . . .
C65A C 0.5540(6) 0.2306(4) 0.5040(4) 0.0719(18) Uani 1 1 d . . . . .
H65E H 0.609415 0.248085 0.547378 0.086 Uiso 1 1 calc R U . . .
H65F H 0.576626 0.215451 0.460454 0.086 Uiso 1 1 calc R U . . .
O71A O 0.3937(4) 0.3907(3) 0.3589(3) 0.0798(14) Uani 1 1 d . . . . .
C72A C 0.3089(6) 0.4255(5) 0.3440(5) 0.095(3) Uani 1 1 d . . . . .
H72A H 0.317985 0.473327 0.334186 0.114 Uiso 1 1 calc R U . . .
H72B H 0.284662 0.421887 0.389290 0.114 Uiso 1 1 calc R U . . .
C73A C 0.2394(10) 0.3926(9) 0.2704(8) 0.183(6) Uani 1 1 d . . . . .
H73E H 0.190338 0.366636 0.284612 0.220 Uiso 1 1 calc R U . . .
H73F H 0.206583 0.427121 0.231290 0.220 Uiso 1 1 calc R U . . .
C74A C 0.2914(11) 0.3516(9) 0.2398(7) 0.183(6) Uani 1 1 d . . . . .
H74E H 0.283573 0.365244 0.184909 0.220 Uiso 1 1 calc R U . . .
H74F H 0.268227 0.305071 0.238753 0.220 Uiso 1 1 calc R U . . .
C75A C 0.3911(9) 0.3551(7) 0.2872(6) 0.137(4) Uani 1 1 d . . . . .
H75A H 0.428198 0.379514 0.258853 0.164 Uiso 1 1 calc R U . . .
H75B H 0.418313 0.309635 0.300090 0.164 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
Li1 O71 1.924(12) . ?
Li1 O61 1.935(13) . ?
Li1 O51 2.000(15) . ?
Li1 C1 2.344(12) . ?
Li1 B2 2.827(12) . ?
Li1 H2C 2.14(5) . ?
B1 C11 1.592(9) . ?
B1 C21 1.602(9) . ?
B1 C1 1.608(8) . ?
B1 B2 1.967(9) . ?
B1 H1 1.36(5) . ?
B2 C1 1.600(9) . ?
B2 C31 1.611(9) . ?
B2 C41 1.613(9) . ?
B2 H1 1.32(5) . ?
C1 H1C 1.03(5) . ?
C1 H2C 0.99(5) . ?
C11 C16 1.396(8) . ?
C11 C12 1.411(7) . ?
C12 C13 1.386(9) . ?
C12 C22 1.488(9) . ?
C13 C14 1.376(10) . ?
C13 H13 0.9500 . ?
C14 C15 1.381(9) . ?
C14 H14 0.9500 . ?
C15 C16 1.398(9) . ?
C15 C17 1.557(11) . ?
C16 H16 0.9500 . ?
C17 C19 1.455(13) . ?
C17 C18 1.467(18) . ?
C17 C20 1.581(15) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C26 1.402(9) . ?
C21 C22 1.411(8) . ?
C22 C23 1.387(8) . ?
C23 C24 1.396(10) . ?
C23 H23 0.9500 . ?
C24 C25 1.383(10) . ?
C24 H24 0.9500 . ?
C25 C26 1.398(9) . ?
C25 C27 1.552(11) . ?
C26 H26 0.9500 . ?
C27 C28 1.486(15) . ?
C27 C29 1.516(14) . ?
C27 C30 1.564(15) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C36 1.399(8) . ?
C31 C32 1.407(8) . ?
C32 C33 1.382(8) . ?
C32 C42 1.464(8) . ?
C33 C34 1.372(8) . ?
C33 H33 0.9500 . ?
C34 C35 1.379(8) . ?
C34 H34 0.9500 . ?
C35 C36 1.412(8) . ?
C35 C37 1.525(9) . ?
C36 H36 0.9500 . ?
C37 C40' 1.45(3) . ?
C37 C39 1.49(4) . ?
C37 C39' 1.53(3) . ?
C37 C38 1.541(19) . ?
C37 C38' 1.57(3) . ?
C37 C40 1.58(3) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C38' H38D 0.9800 . ?
C38' H38E 0.9800 . ?
C38' H38F 0.9800 . ?
C39' H39D 0.9800 . ?
C39' H39E 0.9800 . ?
C39' H39F 0.9800 . ?
C40' H40D 0.9800 . ?
C40' H40E 0.9800 . ?
C40' H40F 0.9800 . ?
C41 C46 1.382(8) . ?
C41 C42 1.406(8) . ?
C42 C43 1.397(8) . ?
C43 C44 1.372(9) . ?
C43 H43 0.9500 . ?
C44 C45 1.373(10) . ?
C44 H44 0.9500 . ?
C45 C46 1.427(9) . ?
C45 C47 1.536(9) . ?
C46 H46 0.9500 . ?
C47 C50' 1.45(4) . ?
C47 C49 1.504(15) . ?
C47 C48 1.526(16) . ?
C47 C49' 1.53(4) . ?
C47 C50 1.565(14) . ?
C47 C48' 1.72(4) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C48' H48D 0.9800 . ?
C48' H48E 0.9800 . ?
C48' H48F 0.9800 . ?
C49' H49D 0.9800 . ?
C49' H49E 0.9800 . ?
C49' H49F 0.9800 . ?
C50' H50D 0.9800 . ?
C50' H50E 0.9800 . ?
C50' H50F 0.9800 . ?
O51 C52 1.401(12) . ?
O51 C55 1.400(13) . ?
C52 C53 1.431(19) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.42(2) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.451(18) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
O61 C65 1.407(16) . ?
O61 C62 1.466(10) . ?
O61 C65' 1.47(2) . ?
C62 C63' 1.38(3) . ?
C62 C63 1.51(2) . ?
C62 H62C 0.9900 . ?
C62 H62D 0.9900 . ?
C62 H62E 0.9900 . ?
C62 H62F 0.9900 . ?
C63 C64 1.25(3) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C65 1.50(2) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C63' C64' 1.47(4) . ?
C63' H63C 0.9900 . ?
C63' H63D 0.9900 . ?
C64' C65' 1.31(4) . ?
C64' H64C 0.9900 . ?
C64' H64D 0.9900 . ?
C65' H65C 0.9900 . ?
C65' H65D 0.9900 . ?
O71 C75 1.439(9) . ?
O71 C72 1.463(9) . ?
C72 C73 1.437(14) . ?
C72 C73' 1.78(3) . ?
C72 H72C 0.9900 . ?
C72 H72D 0.9900 . ?
C72 H72E 0.9900 . ?
C72 H72F 0.9900 . ?
C73 C74 1.49(2) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 C75 1.64(2) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C73' C74' 1.49(4) . ?
C73' H73C 0.9900 . ?
C73' H73D 0.9900 . ?
C74' C75 1.34(2) . ?
C74' H74C 0.9900 . ?
C74' H74D 0.9900 . ?
C75 H75C 0.9900 . ?
C75 H75D 0.9900 . ?
C75 H75E 0.9900 . ?
C75 H75F 0.9900 . ?
Li1A O61A 1.923(12) . ?
Li1A O71A 1.941(13) . ?
Li1A O51A 1.964(12) . ?
Li1A C1A 2.417(12) . ?
Li1A B1A 2.757(12) . ?
Li1A H1CA 2.31(6) . ?
B1A C1A 1.606(8) . ?
B1A C21A 1.613(9) . ?
B1A C11A 1.618(8) . ?
B1A B2A 1.950(9) . ?
B1A H1A 1.34(5) . ?
B2A C1A 1.601(8) . ?
B2A C41A 1.606(9) . ?
B2A C31A 1.622(9) . ?
B2A H1A 1.34(5) . ?
C1A H1CA 1.11(6) . ?
C1A H2CA 1.00(5) . ?
C11A C16A 1.385(8) . ?
C11A C12A 1.405(8) . ?
C12A C13A 1.402(8) . ?
C12A C22A 1.459(8) . ?
C13A C14A 1.381(9) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.384(9) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.404(8) . ?
C15A C17A 1.532(10) . ?
C16A H16A 0.9500 . ?
C17A C18A 1.499(11) . ?
C17A C19A 1.545(12) . ?
C17A C20A 1.558(13) . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 0.9800 . ?
C19A H19D 0.9800 . ?
C19A H19E 0.9800 . ?
C19A H19F 0.9800 . ?
C20A H20D 0.9800 . ?
C20A H20E 0.9800 . ?
C20A H20F 0.9800 . ?
C21A C26A 1.393(8) . ?
C21A C22A 1.402(7) . ?
C22A C23A 1.398(8) . ?
C23A C24A 1.386(9) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.383(9) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.405(8) . ?
C25A C27A 1.532(10) . ?
C26A H26A 0.9500 . ?
C27A C28A 1.509(12) . ?
C27A C29A 1.516(13) . ?
C27A C30A 1.556(12) . ?
C28A H28D 0.9800 . ?
C28A H28E 0.9800 . ?
C28A H28F 0.9800 . ?
C29A H29D 0.9800 . ?
C29A H29E 0.9800 . ?
C29A H29F 0.9800 . ?
C30A H30D 0.9800 . ?
C30A H30E 0.9800 . ?
C30A H30F 0.9800 . ?
C31A C32A 1.391(8) . ?
C31A C36A 1.392(8) . ?
C32A C33A 1.400(8) . ?
C32A C42A 1.485(8) . ?
C33A C34A 1.384(9) . ?
C33A H33A 0.9500 . ?
C34A C35A 1.390(9) . ?
C34A H34A 0.9500 . ?
C35A C36A 1.393(8) . ?
C35A C37A 1.522(9) . ?
C36A H36A 0.9500 . ?
C37A C40A 1.515(12) . ?
C37A C39A 1.516(11) . ?
C37A C38A 1.561(11) . ?
C38A H38G 0.9800 . ?
C38A H38H 0.9800 . ?
C38A H38I 0.9800 . ?
C39A H39G 0.9800 . ?
C39A H39H 0.9800 . ?
C39A H39I 0.9800 . ?
C40A H40G 0.9800 . ?
C40A H40H 0.9800 . ?
C40A H40I 0.9800 . ?
C41A C46A 1.394(8) . ?
C41A C42A 1.413(8) . ?
C42A C43A 1.378(8) . ?
C43A C44A 1.409(9) . ?
C43A H43A 0.9500 . ?
C44A C45A 1.380(9) . ?
C44A H44A 0.9500 . ?
C45A C46A 1.394(8) . ?
C45A C47A 1.518(9) . ?
C46A H46A 0.9500 . ?
C47A C50A 1.510(13) . ?
C47A C48A 1.525(11) . ?
C47A C49A 1.552(11) . ?
C48A H48G 0.9800 . ?
C48A H48H 0.9800 . ?
C48A H48I 0.9800 . ?
C49A H49G 0.9800 . ?
C49A H49H 0.9800 . ?
C49A H49I 0.9800 . ?
C50A H50G 0.9800 . ?
C50A H50H 0.9800 . ?
C50A H50I 0.9800 . ?
O51A C52A 1.327(18) . ?
O51A C55A 1.412(12) . ?
O51A C52" 1.571(15) . ?
C52A C53A 1.75(2) . ?
C52A H52C 0.9900 . ?
C52A H52D 0.9900 . ?
C52" C53A 1.439(18) . ?
C52" H52E 0.9900 . ?
C52" H52F 0.9900 . ?
C53A C54A 1.27(3) . ?
C53A C54" 1.49(2) . ?
C53A H53C 0.9900 . ?
C53A H53D 0.9900 . ?
C53A H53E 0.9900 . ?
C53A H53F 0.9900 . ?
C54A C55A 1.49(2) . ?
C54A H54C 0.9900 . ?
C54A H54D 0.9900 . ?
C54" C55A 1.60(3) . ?
C54" H54E 0.9900 . ?
C54" H54F 0.9900 . ?
C55A H55C 0.9900 . ?
C55A H55D 0.9900 . ?
C55A H55E 0.9900 . ?
C55A H55F 0.9900 . ?
O61A C62A 1.415(9) . ?
O61A C65A 1.449(8) . ?
C62A C63A 1.495(11) . ?
C62A H62A 0.9900 . ?
C62A H62B 0.9900 . ?
C63A C64A 1.459(13) . ?
C63A H63E 0.9900 . ?
C63A H63F 0.9900 . ?
C64A C65A 1.518(11) . ?
C64A H64E 0.9900 . ?
C64A H64F 0.9900 . ?
C65A H65E 0.9900 . ?
C65A H65F 0.9900 . ?
O71A C72A 1.381(10) . ?
O71A C75A 1.457(10) . ?
C72A C73A 1.529(14) . ?
C72A H72A 0.9900 . ?
C72A H72B 0.9900 . ?
C73A C74A 1.357(17) . ?
C73A H73E 0.9900 . ?
C73A H73F 0.9900 . ?
C74A C75A 1.441(16) . ?
C74A H74E 0.9900 . ?
C74A H74F 0.9900 . ?
C75A H75A 0.9900 . ?
C75A H75B 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
O71 Li1 O61 111.5(6) . . ?
O71 Li1 O51 105.7(6) . . ?
O61 Li1 O51 101.9(6) . . ?
O71 Li1 C1 130.6(5) . . ?
O61 Li1 C1 104.7(5) . . ?
O51 Li1 C1 98.2(5) . . ?
O71 Li1 B2 96.7(4) . . ?
O61 Li1 B2 121.2(6) . . ?
O51 Li1 B2 119.0(5) . . ?
C1 Li1 B2 34.5(2) . . ?
O71 Li1 H2C 143.2(15) . . ?
O61 Li1 H2C 79.8(15) . . ?
O51 Li1 H2C 105.8(15) . . ?
C1 Li1 H2C 25.1(14) . . ?
B2 Li1 H2C 50.9(14) . . ?
C11 B1 C21 101.3(5) . . ?
C11 B1 C1 126.9(5) . . ?
C21 B1 C1 123.2(6) . . ?
C11 B1 B2 124.6(5) . . ?
C21 B1 B2 124.3(5) . . ?
C1 B1 B2 52.0(3) . . ?
C11 B1 H1 101(2) . . ?
C21 B1 H1 106(2) . . ?
C1 B1 H1 94(2) . . ?
B2 B1 H1 42(2) . . ?
C1 B2 C31 123.8(5) . . ?
C1 B2 C41 125.3(5) . . ?
C31 B2 C41 100.9(5) . . ?
C1 B2 B1 52.4(3) . . ?
C31 B2 B1 125.5(5) . . ?
C41 B2 B1 124.8(5) . . ?
C1 B2 Li1 56.0(3) . . ?
C31 B2 Li1 89.5(4) . . ?
C41 B2 Li1 99.5(4) . . ?
B1 B2 Li1 108.1(4) . . ?
C1 B2 H1 96(2) . . ?
C31 B2 H1 103(2) . . ?
C41 B2 H1 104(2) . . ?
B1 B2 H1 43(2) . . ?
Li1 B2 H1 151(2) . . ?
B2 C1 B1 75.7(4) . . ?
B2 C1 Li1 89.5(4) . . ?
B1 C1 Li1 164.0(5) . . ?
B2 C1 H1C 119(3) . . ?
B1 C1 H1C 111(2) . . ?
Li1 C1 H1C 81(2) . . ?
B2 C1 H2C 116(3) . . ?
B1 C1 H2C 115(3) . . ?
Li1 C1 H2C 66(3) . . ?
H1C C1 H2C 114(4) . . ?
C16 C11 C12 117.3(5) . . ?
C16 C11 B1 133.9(5) . . ?
C12 C11 B1 108.6(5) . . ?
C13 C12 C11 120.4(6) . . ?
C13 C12 C22 128.8(5) . . ?
C11 C12 C22 110.4(5) . . ?
C14 C13 C12 120.0(6) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C15 121.9(7) . . ?
C13 C14 H14 119.1 . . ?
C15 C14 H14 119.1 . . ?
C14 C15 C16 117.4(6) . . ?
C14 C15 C17 119.5(7) . . ?
C16 C15 C17 123.1(7) . . ?
C11 C16 C15 122.7(6) . . ?
C11 C16 H16 118.7 . . ?
C15 C16 H16 118.7 . . ?
C19 C17 C18 116.8(14) . . ?
C19 C17 C15 110.0(8) . . ?
C18 C17 C15 109.6(9) . . ?
C19 C17 C20 103.1(11) . . ?
C18 C17 C20 106.8(11) . . ?
C15 C17 C20 110.2(8) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C26 C21 C22 117.4(5) . . ?
C26 C21 B1 133.4(5) . . ?
C22 C21 B1 108.4(5) . . ?
C23 C22 C21 120.5(6) . . ?
C23 C22 C12 128.7(6) . . ?
C21 C22 C12 110.3(5) . . ?
C22 C23 C24 120.0(6) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C25 C24 C23 121.2(6) . . ?
C25 C24 H24 119.4 . . ?
C23 C24 H24 119.4 . . ?
C24 C25 C26 118.0(6) . . ?
C24 C25 C27 119.6(6) . . ?
C26 C25 C27 122.1(7) . . ?
C25 C26 C21 122.6(6) . . ?
C25 C26 H26 118.7 . . ?
C21 C26 H26 118.7 . . ?
C28 C27 C29 114.0(12) . . ?
C28 C27 C25 108.7(9) . . ?
C29 C27 C25 112.9(7) . . ?
C28 C27 C30 111.1(11) . . ?
C29 C27 C30 102.7(11) . . ?
C25 C27 C30 107.1(8) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C36 C31 C32 118.1(5) . . ?
C36 C31 B2 133.4(5) . . ?
C32 C31 B2 108.4(5) . . ?
C33 C32 C31 120.0(5) . . ?
C33 C32 C42 128.9(6) . . ?
C31 C32 C42 110.9(5) . . ?
C34 C33 C32 120.5(6) . . ?
C34 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
C33 C34 C35 122.1(6) . . ?
C33 C34 H34 118.9 . . ?
C35 C34 H34 118.9 . . ?
C34 C35 C36 117.3(5) . . ?
C34 C35 C37 122.1(6) . . ?
C36 C35 C37 120.6(6) . . ?
C31 C36 C35 121.9(5) . . ?
C31 C36 H36 119.1 . . ?
C35 C36 H36 119.1 . . ?
C40' C37 C35 113.3(12) . . ?
C39 C37 C35 108.6(14) . . ?
C40' C37 C39' 109.7(18) . . ?
C35 C37 C39' 115.2(15) . . ?
C39 C37 C38 112.4(16) . . ?
C35 C37 C38 112.8(9) . . ?
C40' C37 C38' 105.1(16) . . ?
C35 C37 C38' 109.4(11) . . ?
C39' C37 C38' 103.3(17) . . ?
C39 C37 C40 111.7(16) . . ?
C35 C37 C40 105.7(10) . . ?
C38 C37 C40 105.5(12) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C37 C38' H38D 109.5 . . ?
C37 C38' H38E 109.5 . . ?
H38D C38' H38E 109.5 . . ?
C37 C38' H38F 109.5 . . ?
H38D C38' H38F 109.5 . . ?
H38E C38' H38F 109.5 . . ?
C37 C39' H39D 109.5 . . ?
C37 C39' H39E 109.5 . . ?
H39D C39' H39E 109.5 . . ?
C37 C39' H39F 109.5 . . ?
H39D C39' H39F 109.5 . . ?
H39E C39' H39F 109.5 . . ?
C37 C40' H40D 109.5 . . ?
C37 C40' H40E 109.5 . . ?
H40D C40' H40E 109.5 . . ?
C37 C40' H40F 109.5 . . ?
H40D C40' H40F 109.5 . . ?
H40E C40' H40F 109.5 . . ?
C46 C41 C42 118.3(6) . . ?
C46 C41 B2 133.7(6) . . ?
C42 C41 B2 107.9(5) . . ?
C43 C42 C41 120.5(6) . . ?
C43 C42 C32 127.7(6) . . ?
C41 C42 C32 111.8(5) . . ?
C44 C43 C42 119.5(7) . . ?
C44 C43 H43 120.2 . . ?
C42 C43 H43 120.2 . . ?
C43 C44 C45 122.6(6) . . ?
C43 C44 H44 118.7 . . ?
C45 C44 H44 118.7 . . ?
C44 C45 C46 117.4(6) . . ?
C44 C45 C47 122.8(7) . . ?
C46 C45 C47 119.8(7) . . ?
C41 C46 C45 121.7(6) . . ?
C41 C46 H46 119.1 . . ?
C45 C46 H46 119.1 . . ?
C49 C47 C48 109.9(11) . . ?
C50' C47 C45 117.2(17) . . ?
C49 C47 C45 113.1(9) . . ?
C48 C47 C45 109.0(7) . . ?
C50' C47 C49' 122(3) . . ?
C45 C47 C49' 106.4(17) . . ?
C49 C47 C50 109.8(10) . . ?
C48 C47 C50 106.2(11) . . ?
C45 C47 C50 108.5(6) . . ?
C50' C47 C48' 101(3) . . ?
C45 C47 C48' 106.5(14) . . ?
C49' C47 C48' 101(3) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C47 C48' H48D 109.5 . . ?
C47 C48' H48E 109.5 . . ?
H48D C48' H48E 109.5 . . ?
C47 C48' H48F 109.5 . . ?
H48D C48' H48F 109.5 . . ?
H48E C48' H48F 109.5 . . ?
C47 C49' H49D 109.5 . . ?
C47 C49' H49E 109.5 . . ?
H49D C49' H49E 109.5 . . ?
C47 C49' H49F 109.5 . . ?
H49D C49' H49F 109.5 . . ?
H49E C49' H49F 109.5 . . ?
C47 C50' H50D 109.5 . . ?
C47 C50' H50E 109.5 . . ?
H50D C50' H50E 109.5 . . ?
C47 C50' H50F 109.5 . . ?
H50D C50' H50F 109.5 . . ?
H50E C50' H50F 109.5 . . ?
C52 O51 C55 107.0(10) . . ?
C52 O51 Li1 124.2(9) . . ?
C55 O51 Li1 127.0(7) . . ?
O51 C52 C53 105.7(11) . . ?
O51 C52 H52A 110.6 . . ?
C53 C52 H52A 110.6 . . ?
O51 C52 H52B 110.6 . . ?
C53 C52 H52B 110.6 . . ?
H52A C52 H52B 108.7 . . ?
C54 C53 C52 103.3(15) . . ?
C54 C53 H53A 111.1 . . ?
C52 C53 H53A 111.1 . . ?
C54 C53 H53B 111.1 . . ?
C52 C53 H53B 111.1 . . ?
H53A C53 H53B 109.1 . . ?
C53 C54 C55 107.1(14) . . ?
C53 C54 H54A 110.3 . . ?
C55 C54 H54A 110.3 . . ?
C53 C54 H54B 110.3 . . ?
C55 C54 H54B 110.3 . . ?
H54A C54 H54B 108.6 . . ?
O51 C55 C54 105.9(11) . . ?
O51 C55 H55A 110.5 . . ?
C54 C55 H55A 110.5 . . ?
O51 C55 H55B 110.5 . . ?
C54 C55 H55B 110.5 . . ?
H55A C55 H55B 108.7 . . ?
C65 O61 C62 106.5(9) . . ?
C62 O61 C65' 104.4(13) . . ?
C65 O61 Li1 122.0(9) . . ?
C62 O61 Li1 131.5(6) . . ?
C65' O61 Li1 119.1(14) . . ?
C63' C62 O61 109.5(14) . . ?
O61 C62 C63 105.8(11) . . ?
O61 C62 H62C 110.6 . . ?
C63 C62 H62C 110.6 . . ?
O61 C62 H62D 110.6 . . ?
C63 C62 H62D 110.6 . . ?
H62C C62 H62D 108.7 . . ?
C63' C62 H62E 109.8 . . ?
O61 C62 H62E 109.8 . . ?
C63' C62 H62F 109.8 . . ?
O61 C62 H62F 109.8 . . ?
H62E C62 H62F 108.2 . . ?
C64 C63 C62 108.6(17) . . ?
C64 C63 H63A 110.0 . . ?
C62 C63 H63A 110.0 . . ?
C64 C63 H63B 110.0 . . ?
C62 C63 H63B 110.0 . . ?
H63A C63 H63B 108.3 . . ?
C63 C64 C65 111.9(17) . . ?
C63 C64 H64A 109.2 . . ?
C65 C64 H64A 109.2 . . ?
C63 C64 H64B 109.2 . . ?
C65 C64 H64B 109.2 . . ?
H64A C64 H64B 107.9 . . ?
O61 C65 C64 106.2(14) . . ?
O61 C65 H65A 110.5 . . ?
C64 C65 H65A 110.5 . . ?
O61 C65 H65B 110.5 . . ?
C64 C65 H65B 110.5 . . ?
H65A C65 H65B 108.7 . . ?
C62 C63' C64' 105(2) . . ?
C62 C63' H63C 110.8 . . ?
C64' C63' H63C 110.8 . . ?
C62 C63' H63D 110.8 . . ?
C64' C63' H63D 110.8 . . ?
H63C C63' H63D 108.9 . . ?
C65' C64' C63' 112(2) . . ?
C65' C64' H64C 109.3 . . ?
C63' C64' H64C 109.3 . . ?
C65' C64' H64D 109.3 . . ?
C63' C64' H64D 109.3 . . ?
H64C C64' H64D 108.0 . . ?
C64' C65' O61 108(2) . . ?
C64' C65' H65C 110.2 . . ?
O61 C65' H65C 110.2 . . ?
C64' C65' H65D 110.2 . . ?
O61 C65' H65D 110.2 . . ?
H65C C65' H65D 108.5 . . ?
C75 O71 C72 109.7(5) . . ?
C75 O71 Li1 126.2(6) . . ?
C72 O71 Li1 124.0(6) . . ?
C73 C72 O71 112.1(9) . . ?
O71 C72 C73' 91.0(11) . . ?
C73 C72 H72C 109.2 . . ?
O71 C72 H72C 109.2 . . ?
C73 C72 H72D 109.2 . . ?
O71 C72 H72D 109.2 . . ?
H72C C72 H72D 107.9 . . ?
O71 C72 H72E 113.5 . . ?
C73' C72 H72E 113.5 . . ?
O71 C72 H72F 113.5 . . ?
C73' C72 H72F 113.5 . . ?
H72E C72 H72F 110.8 . . ?
C72 C73 C74 101.9(11) . . ?
C72 C73 H73A 111.4 . . ?
C74 C73 H73A 111.4 . . ?
C72 C73 H73B 111.4 . . ?
C74 C73 H73B 111.4 . . ?
H73A C73 H73B 109.3 . . ?
C73 C74 C75 105.4(12) . . ?
C73 C74 H74A 110.7 . . ?
C75 C74 H74A 110.7 . . ?
C73 C74 H74B 110.7 . . ?
C75 C74 H74B 110.7 . . ?
H74A C74 H74B 108.8 . . ?
C74' C73' C72 110.4(19) . . ?
C74' C73' H73C 109.6 . . ?
C72 C73' H73C 109.6 . . ?
C74' C73' H73D 109.6 . . ?
C72 C73' H73D 109.6 . . ?
H73C C73' H73D 108.1 . . ?
C75 C74' C73' 94.1(19) . . ?
C75 C74' H74C 112.9 . . ?
C73' C74' H74C 112.9 . . ?
C75 C74' H74D 112.9 . . ?
C73' C74' H74D 112.9 . . ?
H74C C74' H74D 110.3 . . ?
C74' C75 O71 123.7(14) . . ?
O71 C75 C74 100.2(9) . . ?
O71 C75 H75C 111.7 . . ?
C74 C75 H75C 111.7 . . ?
O71 C75 H75D 111.7 . . ?
C74 C75 H75D 111.7 . . ?
H75C C75 H75D 109.5 . . ?
C74' C75 H75E 106.4 . . ?
O71 C75 H75E 106.4 . . ?
C74' C75 H75F 106.4 . . ?
O71 C75 H75F 106.4 . . ?
H75E C75 H75F 106.5 . . ?
O61A Li1A O71A 102.5(6) . . ?
O61A Li1A O51A 107.6(6) . . ?
O71A Li1A O51A 105.1(5) . . ?
O61A Li1A C1A 132.8(5) . . ?
O71A Li1A C1A 103.9(5) . . ?
O51A Li1A C1A 102.4(5) . . ?
O61A Li1A B1A 97.6(4) . . ?
O71A Li1A B1A 123.2(5) . . ?
O51A Li1A B1A 118.3(5) . . ?
C1A Li1A B1A 35.4(2) . . ?
O61A Li1A H1CA 142.7(15) . . ?
O71A Li1A H1CA 112.7(16) . . ?
O51A Li1A H1CA 75.5(15) . . ?
C1A Li1A H1CA 27.0(14) . . ?
B1A Li1A H1CA 52.9(14) . . ?
C1A B1A C21A 128.8(5) . . ?
C1A B1A C11A 122.8(5) . . ?
C21A B1A C11A 101.1(5) . . ?
C1A B1A B2A 52.5(3) . . ?
C21A B1A B2A 123.9(5) . . ?
C11A B1A B2A 123.3(5) . . ?
C1A B1A Li1A 60.7(4) . . ?
C21A B1A Li1A 92.3(4) . . ?
C11A B1A Li1A 96.1(4) . . ?
B2A B1A Li1A 112.8(4) . . ?
C1A B1A H1A 95(2) . . ?
C21A B1A H1A 95(2) . . ?
C11A B1A H1A 107(2) . . ?
B2A B1A H1A 43(2) . . ?
Li1A B1A H1A 153(2) . . ?
C1A B2A C41A 122.7(5) . . ?
C1A B2A C31A 127.0(5) . . ?
C41A B2A C31A 100.6(5) . . ?
C1A B2A B1A 52.7(3) . . ?
C41A B2A B1A 124.5(5) . . ?
C31A B2A B1A 125.4(4) . . ?
C1A B2A H1A 96(2) . . ?
C41A B2A H1A 99(2) . . ?
C31A B2A H1A 106(2) . . ?
B1A B2A H1A 44(2) . . ?
B2A C1A B1A 74.9(4) . . ?
B2A C1A Li1A 157.8(5) . . ?
B1A C1A Li1A 83.9(4) . . ?
B2A C1A H1CA 112(3) . . ?
B1A C1A H1CA 114(3) . . ?
Li1A C1A H1CA 71(3) . . ?
B2A C1A H2CA 113(3) . . ?
B1A C1A H2CA 115(3) . . ?
Li1A C1A H2CA 81(3) . . ?
H1CA C1A H2CA 119(4) . . ?
C16A C11A C12A 119.0(5) . . ?
C16A C11A B1A 133.2(5) . . ?
C12A C11A B1A 107.6(5) . . ?
C13A C12A C11A 119.9(5) . . ?
C13A C12A C22A 128.5(5) . . ?
C11A C12A C22A 111.4(5) . . ?
C14A C13A C12A 118.9(6) . . ?
C14A C13A H13A 120.5 . . ?
C12A C13A H13A 120.5 . . ?
C13A C14A C15A 122.8(6) . . ?
C13A C14A H14A 118.6 . . ?
C15A C14A H14A 118.6 . . ?
C14A C15A C16A 117.3(6) . . ?
C14A C15A C17A 120.1(6) . . ?
C16A C15A C17A 122.7(6) . . ?
C11A C16A C15A 121.9(6) . . ?
C11A C16A H16A 119.0 . . ?
C15A C16A H16A 119.0 . . ?
C18A C17A C15A 114.1(6) . . ?
C18A C17A C19A 108.5(7) . . ?
C15A C17A C19A 109.5(7) . . ?
C18A C17A C20A 106.5(9) . . ?
C15A C17A C20A 107.4(7) . . ?
C19A C17A C20A 110.9(10) . . ?
C17A C18A H18D 109.5 . . ?
C17A C18A H18E 109.5 . . ?
H18D C18A H18E 109.5 . . ?
C17A C18A H18F 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C17A C19A H19D 109.5 . . ?
C17A C19A H19E 109.5 . . ?
H19D C19A H19E 109.5 . . ?
C17A C19A H19F 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
C17A C20A H20D 109.5 . . ?
C17A C20A H20E 109.5 . . ?
H20D C20A H20E 109.5 . . ?
C17A C20A H20F 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
C26A C21A C22A 118.6(5) . . ?
C26A C21A B1A 133.8(5) . . ?
C22A C21A B1A 107.6(5) . . ?
C23A C22A C21A 120.0(6) . . ?
C23A C22A C12A 128.0(5) . . ?
C21A C22A C12A 111.9(5) . . ?
C24A C23A C22A 119.7(6) . . ?
C24A C23A H23A 120.2 . . ?
C22A C23A H23A 120.2 . . ?
C25A C24A C23A 122.1(6) . . ?
C25A C24A H24A 119.0 . . ?
C23A C24A H24A 119.0 . . ?
C24A C25A C26A 117.4(6) . . ?
C24A C25A C27A 122.9(6) . . ?
C26A C25A C27A 119.7(6) . . ?
C21A C26A C25A 122.2(5) . . ?
C21A C26A H26A 118.9 . . ?
C25A C26A H26A 118.9 . . ?
C28A C27A C29A 112.0(9) . . ?
C28A C27A C25A 112.9(7) . . ?
C29A C27A C25A 110.8(6) . . ?
C28A C27A C30A 106.3(8) . . ?
C29A C27A C30A 104.5(9) . . ?
C25A C27A C30A 109.9(7) . . ?
C27A C28A H28D 109.5 . . ?
C27A C28A H28E 109.5 . . ?
H28D C28A H28E 109.5 . . ?
C27A C28A H28F 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
C27A C29A H29D 109.5 . . ?
C27A C29A H29E 109.5 . . ?
H29D C29A H29E 109.5 . . ?
C27A C29A H29F 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.5 . . ?
C27A C30A H30D 109.5 . . ?
C27A C30A H30E 109.5 . . ?
H30D C30A H30E 109.5 . . ?
C27A C30A H30F 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?
C32A C31A C36A 118.7(5) . . ?
C32A C31A B2A 108.1(5) . . ?
C36A C31A B2A 133.2(6) . . ?
C31A C32A C33A 120.5(5) . . ?
C31A C32A C42A 111.8(5) . . ?
C33A C32A C42A 127.2(5) . . ?
C34A C33A C32A 119.2(6) . . ?
C34A C33A H33A 120.4 . . ?
C32A C33A H33A 120.4 . . ?
C33A C34A C35A 121.6(6) . . ?
C33A C34A H34A 119.2 . . ?
C35A C34A H34A 119.2 . . ?
C34A C35A C36A 118.0(6) . . ?
C34A C35A C37A 121.4(6) . . ?
C36A C35A C37A 120.5(6) . . ?
C31A C36A C35A 121.9(6) . . ?
C31A C36A H36A 119.1 . . ?
C35A C36A H36A 119.1 . . ?
C40A C37A C39A 110.0(8) . . ?
C40A C37A C35A 110.3(6) . . ?
C39A C37A C35A 114.1(7) . . ?
C40A C37A C38A 107.2(8) . . ?
C39A C37A C38A 106.6(7) . . ?
C35A C37A C38A 108.3(6) . . ?
C37A C38A H38G 109.5 . . ?
C37A C38A H38H 109.5 . . ?
H38G C38A H38H 109.5 . . ?
C37A C38A H38I 109.5 . . ?
H38G C38A H38I 109.5 . . ?
H38H C38A H38I 109.5 . . ?
C37A C39A H39G 109.5 . . ?
C37A C39A H39H 109.5 . . ?
H39G C39A H39H 109.5 . . ?
C37A C39A H39I 109.5 . . ?
H39G C39A H39I 109.5 . . ?
H39H C39A H39I 109.5 . . ?
C37A C40A H40G 109.5 . . ?
C37A C40A H40H 109.5 . . ?
H40G C40A H40H 109.5 . . ?
C37A C40A H40I 109.5 . . ?
H40G C40A H40I 109.5 . . ?
H40H C40A H40I 109.5 . . ?
C46A C41A C42A 117.8(5) . . ?
C46A C41A B2A 133.0(5) . . ?
C42A C41A B2A 108.8(5) . . ?
C43A C42A C41A 120.4(5) . . ?
C43A C42A C32A 129.5(5) . . ?
C41A C42A C32A 109.9(5) . . ?
C42A C43A C44A 119.7(6) . . ?
C42A C43A H43A 120.1 . . ?
C44A C43A H43A 120.1 . . ?
C45A C44A C43A 121.0(6) . . ?
C45A C44A H44A 119.5 . . ?
C43A C44A H44A 119.5 . . ?
C44A C45A C46A 118.0(5) . . ?
C44A C45A C47A 119.3(6) . . ?
C46A C45A C47A 122.6(6) . . ?
C45A C46A C41A 122.6(5) . . ?
C45A C46A H46A 118.7 . . ?
C41A C46A H46A 118.7 . . ?
C50A C47A C45A 111.1(7) . . ?
C50A C47A C48A 108.9(8) . . ?
C45A C47A C48A 113.8(6) . . ?
C50A C47A C49A 108.7(8) . . ?
C45A C47A C49A 107.6(6) . . ?
C48A C47A C49A 106.5(7) . . ?
C47A C48A H48G 109.5 . . ?
C47A C48A H48H 109.5 . . ?
H48G C48A H48H 109.5 . . ?
C47A C48A H48I 109.5 . . ?
H48G C48A H48I 109.5 . . ?
H48H C48A H48I 109.5 . . ?
C47A C49A H49G 109.5 . . ?
C47A C49A H49H 109.5 . . ?
H49G C49A H49H 109.5 . . ?
C47A C49A H49I 109.5 . . ?
H49G C49A H49I 109.5 . . ?
H49H C49A H49I 109.5 . . ?
C47A C50A H50G 109.5 . . ?
C47A C50A H50H 109.5 . . ?
H50G C50A H50H 109.5 . . ?
C47A C50A H50I 109.5 . . ?
H50G C50A H50I 109.5 . . ?
H50H C50A H50I 109.5 . . ?
C52A O51A C55A 102.8(11) . . ?
C55A O51A C52" 90.7(9) . . ?
C52A O51A Li1A 126.0(10) . . ?
C55A O51A Li1A 129.8(6) . . ?
C52" O51A Li1A 119.3(8) . . ?
O51A C52A C53A 97.1(13) . . ?
O51A C52A H52C 112.3 . . ?
C53A C52A H52C 112.3 . . ?
O51A C52A H52D 112.3 . . ?
C53A C52A H52D 112.3 . . ?
H52C C52A H52D 109.9 . . ?
C53A C52" O51A 101.0(12) . . ?
C53A C52" H52E 111.6 . . ?
O51A C52" H52E 111.6 . . ?
C53A C52" H52F 111.6 . . ?
O51A C52" H52F 111.6 . . ?
H52E C52" H52F 109.4 . . ?
C52" C53A C54" 109.5(12) . . ?
C54A C53A C52A 98.6(16) . . ?
C54A C53A H53C 112.1 . . ?
C52A C53A H53C 112.1 . . ?
C54A C53A H53D 112.1 . . ?
C52A C53A H53D 112.1 . . ?
H53C C53A H53D 109.7 . . ?
C52" C53A H53E 109.8 . . ?
C54" C53A H53E 109.8 . . ?
C52" C53A H53F 109.8 . . ?
C54" C53A H53F 109.8 . . ?
H53E C53A H53F 108.2 . . ?
C53A C54A C55A 105(2) . . ?
C53A C54A H54C 110.7 . . ?
C55A C54A H54C 110.7 . . ?
C53A C54A H54D 110.7 . . ?
C55A C54A H54D 110.7 . . ?
H54C C54A H54D 108.8 . . ?
C53A C54" C55A 91.0(15) . . ?
C53A C54" H54E 113.5 . . ?
C55A C54" H54E 113.5 . . ?
C53A C54" H54F 113.5 . . ?
C55A C54" H54F 113.5 . . ?
H54E C54" H54F 110.8 . . ?
O51A C55A C54A 110.1(15) . . ?
O51A C55A C54" 96.9(12) . . ?
O51A C55A H55C 109.6 . . ?
C54A C55A H55C 109.6 . . ?
O51A C55A H55D 109.6 . . ?
C54A C55A H55D 109.6 . . ?
H55C C55A H55D 108.1 . . ?
O51A C55A H55E 112.4 . . ?
C54" C55A H55E 112.4 . . ?
O51A C55A H55F 112.4 . . ?
C54" C55A H55F 112.4 . . ?
H55E C55A H55F 109.9 . . ?
C62A O61A C65A 108.0(6) . . ?
C62A O61A Li1A 123.6(6) . . ?
C65A O61A Li1A 128.1(6) . . ?
O61A C62A C63A 108.0(8) . . ?
O61A C62A H62A 110.1 . . ?
C63A C62A H62A 110.1 . . ?
O61A C62A H62B 110.1 . . ?
C63A C62A H62B 110.1 . . ?
H62A C62A H62B 108.4 . . ?
C64A C63A C62A 106.5(8) . . ?
C64A C63A H63E 110.4 . . ?
C62A C63A H63E 110.4 . . ?
C64A C63A H63F 110.4 . . ?
C62A C63A H63F 110.4 . . ?
H63E C63A H63F 108.6 . . ?
C63A C64A C65A 106.5(8) . . ?
C63A C64A H64E 110.4 . . ?
C65A C64A H64E 110.4 . . ?
C63A C64A H64F 110.4 . . ?
C65A C64A H64F 110.4 . . ?
H64E C64A H64F 108.6 . . ?
O61A C65A C64A 105.6(7) . . ?
O61A C65A H65E 110.6 . . ?
C64A C65A H65E 110.6 . . ?
O61A C65A H65F 110.6 . . ?
C64A C65A H65F 110.6 . . ?
H65E C65A H65F 108.8 . . ?
C72A O71A C75A 108.4(7) . . ?
C72A O71A Li1A 130.9(6) . . ?
C75A O71A Li1A 120.0(6) . . ?
O71A C72A C73A 105.1(9) . . ?
O71A C72A H72A 110.7 . . ?
C73A C72A H72A 110.7 . . ?
O71A C72A H72B 110.7 . . ?
C73A C72A H72B 110.7 . . ?
H72A C72A H72B 108.8 . . ?
C74A C73A C72A 107.4(12) . . ?
C74A C73A H73E 110.2 . . ?
C72A C73A H73E 110.2 . . ?
C74A C73A H73F 110.2 . . ?
C72A C73A H73F 110.2 . . ?
H73E C73A H73F 108.5 . . ?
C73A C74A C75A 109.7(11) . . ?
C73A C74A H74E 109.7 . . ?
C75A C74A H74E 109.7 . . ?
C73A C74A H74F 109.7 . . ?
C75A C74A H74F 109.7 . . ?
H74E C74A H74F 108.2 . . ?
C74A C75A O71A 105.7(9) . . ?
C74A C75A H75A 110.6 . . ?
O71A C75A H75A 110.6 . . ?
C74A C75A H75B 110.6 . . ?
O71A C75A H75B 110.6 . . ?
H75A C75A H75B 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
C31 B2 C1 B1 -111.4(6) . . . . ?
C41 B2 C1 B1 109.7(6) . . . . ?
Li1 B2 C1 B1 -173.8(5) . . . . ?
C31 B2 C1 Li1 62.4(6) . . . . ?
C41 B2 C1 Li1 -76.6(6) . . . . ?
B1 B2 C1 Li1 173.8(5) . . . . ?
C11 B1 C1 B2 108.4(7) . . . . ?
C21 B1 C1 B2 -110.1(6) . . . . ?
C11 B1 C1 Li1 85(2) . . . . ?
C21 B1 C1 Li1 -133.2(19) . . . . ?
B2 B1 C1 Li1 -23.1(19) . . . . ?
C21 B1 C11 C16 -164.5(6) . . . . ?
C1 B1 C11 C16 -16.5(11) . . . . ?
B2 B1 C11 C16 48.8(9) . . . . ?
C21 B1 C11 C12 9.8(6) . . . . ?
C1 B1 C11 C12 157.7(6) . . . . ?
B2 B1 C11 C12 -137.0(5) . . . . ?
C16 C11 C12 C13 -5.4(8) . . . . ?
B1 C11 C12 C13 179.2(5) . . . . ?
C16 C11 C12 C22 168.0(5) . . . . ?
B1 C11 C12 C22 -7.3(6) . . . . ?
C11 C12 C13 C14 4.7(9) . . . . ?
C22 C12 C13 C14 -167.4(6) . . . . ?
C12 C13 C14 C15 0.2(11) . . . . ?
C13 C14 C15 C16 -4.0(11) . . . . ?
C13 C14 C15 C17 176.1(8) . . . . ?
C12 C11 C16 C15 1.5(9) . . . . ?
B1 C11 C16 C15 175.3(7) . . . . ?
C14 C15 C16 C11 3.2(11) . . . . ?
C17 C15 C16 C11 -176.9(7) . . . . ?
C14 C15 C17 C19 -48.7(15) . . . . ?
C16 C15 C17 C19 131.4(12) . . . . ?
C14 C15 C17 C18 81.0(13) . . . . ?
C16 C15 C17 C18 -98.9(13) . . . . ?
C14 C15 C17 C20 -161.7(10) . . . . ?
C16 C15 C17 C20 18.4(13) . . . . ?
C11 B1 C21 C26 160.7(6) . . . . ?
C1 B1 C21 C26 11.2(10) . . . . ?
B2 B1 C21 C26 -52.4(9) . . . . ?
C11 B1 C21 C22 -9.0(6) . . . . ?
C1 B1 C21 C22 -158.6(5) . . . . ?
B2 B1 C21 C22 137.9(5) . . . . ?
C26 C21 C22 C23 6.4(8) . . . . ?
B1 C21 C22 C23 178.0(5) . . . . ?
C26 C21 C22 C12 -166.2(5) . . . . ?
B1 C21 C22 C12 5.4(6) . . . . ?
C13 C12 C22 C23 2.1(10) . . . . ?
C11 C12 C22 C23 -170.6(6) . . . . ?
C13 C12 C22 C21 174.0(6) . . . . ?
C11 C12 C22 C21 1.2(7) . . . . ?
C21 C22 C23 C24 -4.4(9) . . . . ?
C12 C22 C23 C24 166.7(6) . . . . ?
C22 C23 C24 C25 -0.8(11) . . . . ?
C23 C24 C25 C26 3.6(11) . . . . ?
C23 C24 C25 C27 -170.8(8) . . . . ?
C24 C25 C26 C21 -1.4(10) . . . . ?
C27 C25 C26 C21 172.8(7) . . . . ?
C22 C21 C26 C25 -3.5(9) . . . . ?
B1 C21 C26 C25 -172.5(6) . . . . ?
C24 C25 C27 C28 -54.4(13) . . . . ?
C26 C25 C27 C28 131.4(11) . . . . ?
C24 C25 C27 C29 178.0(10) . . . . ?
C26 C25 C27 C29 3.9(14) . . . . ?
C24 C25 C27 C30 65.7(11) . . . . ?
C26 C25 C27 C30 -108.5(10) . . . . ?
C1 B2 C31 C36 24.8(9) . . . . ?
C41 B2 C31 C36 171.7(5) . . . . ?
B1 B2 C31 C36 -40.1(8) . . . . ?
Li1 B2 C31 C36 72.0(6) . . . . ?
C1 B2 C31 C32 -150.6(5) . . . . ?
C41 B2 C31 C32 -3.7(5) . . . . ?
B1 B2 C31 C32 144.6(5) . . . . ?
Li1 B2 C31 C32 -103.3(4) . . . . ?
C36 C31 C32 C33 2.4(8) . . . . ?
B2 C31 C32 C33 178.6(5) . . . . ?
C36 C31 C32 C42 -173.4(4) . . . . ?
B2 C31 C32 C42 2.8(6) . . . . ?
C31 C32 C33 C34 -3.4(8) . . . . ?
C42 C32 C33 C34 171.5(5) . . . . ?
C32 C33 C34 C35 1.7(10) . . . . ?
C33 C34 C35 C36 0.8(9) . . . . ?
C33 C34 C35 C37 -179.4(6) . . . . ?
C32 C31 C36 C35 0.2(8) . . . . ?
B2 C31 C36 C35 -174.8(5) . . . . ?
C34 C35 C36 C31 -1.8(8) . . . . ?
C37 C35 C36 C31 178.4(5) . . . . ?
C34 C35 C37 C40' -80(2) . . . . ?
C36 C35 C37 C40' 100(2) . . . . ?
C34 C35 C37 C39 127.6(18) . . . . ?
C36 C35 C37 C39 -52.6(19) . . . . ?
C34 C35 C37 C39' 153(2) . . . . ?
C36 C35 C37 C39' -27(2) . . . . ?
C34 C35 C37 C38 2.3(16) . . . . ?
C36 C35 C37 C38 -177.9(15) . . . . ?
C34 C35 C37 C38' 37(2) . . . . ?
C36 C35 C37 C38' -143(2) . . . . ?
C34 C35 C37 C40 -112.4(15) . . . . ?
C36 C35 C37 C40 67.4(15) . . . . ?
C1 B2 C41 C46 -27.0(9) . . . . ?
C31 B2 C41 C46 -173.2(5) . . . . ?
B1 B2 C41 C46 38.2(9) . . . . ?
Li1 B2 C41 C46 -81.8(7) . . . . ?
C1 B2 C41 C42 149.6(5) . . . . ?
C31 B2 C41 C42 3.4(5) . . . . ?
B1 B2 C41 C42 -145.2(5) . . . . ?
Li1 B2 C41 C42 94.7(5) . . . . ?
C46 C41 C42 C43 -1.7(8) . . . . ?
B2 C41 C42 C43 -178.9(5) . . . . ?
C46 C41 C42 C32 175.2(5) . . . . ?
B2 C41 C42 C32 -2.0(6) . . . . ?
C33 C32 C42 C43 0.8(9) . . . . ?
C31 C32 C42 C43 176.1(5) . . . . ?
C33 C32 C42 C41 -175.8(5) . . . . ?
C31 C32 C42 C41 -0.5(6) . . . . ?
C41 C42 C43 C44 2.6(8) . . . . ?
C32 C42 C43 C44 -173.7(6) . . . . ?
C42 C43 C44 C45 -1.6(10) . . . . ?
C43 C44 C45 C46 -0.3(9) . . . . ?
C43 C44 C45 C47 178.1(6) . . . . ?
C42 C41 C46 C45 -0.2(8) . . . . ?
B2 C41 C46 C45 176.1(5) . . . . ?
C44 C45 C46 C41 1.2(8) . . . . ?
C47 C45 C46 C41 -177.2(5) . . . . ?
C44 C45 C47 C50' 169(2) . . . . ?
C46 C45 C47 C50' -13(3) . . . . ?
C44 C45 C47 C49 -3.3(12) . . . . ?
C46 C45 C47 C49 175.0(10) . . . . ?
C44 C45 C47 C48 119.3(11) . . . . ?
C46 C45 C47 C48 -62.4(11) . . . . ?
C44 C45 C47 C49' -50(3) . . . . ?
C46 C45 C47 C49' 128(2) . . . . ?
C44 C45 C47 C50 -125.5(9) . . . . ?
C46 C45 C47 C50 52.9(10) . . . . ?
C44 C45 C47 C48' 56.8(17) . . . . ?
C46 C45 C47 C48' -124.9(16) . . . . ?
C55 O51 C52 C53 30.1(18) . . . . ?
Li1 O51 C52 C53 -135.3(13) . . . . ?
O51 C52 C53 C54 -33(2) . . . . ?
C52 C53 C54 C55 24(3) . . . . ?
C52 O51 C55 C54 -14.5(18) . . . . ?
Li1 O51 C55 C54 150.3(14) . . . . ?
C53 C54 C55 O51 -6(2) . . . . ?
C65' O61 C62 C63' -5(2) . . . . ?
Li1 O61 C62 C63' -159(2) . . . . ?
C65 O61 C62 C63 -4.0(15) . . . . ?
Li1 O61 C62 C63 174.6(15) . . . . ?
O61 C62 C63 C64 9(2) . . . . ?
C62 C63 C64 C65 -11(3) . . . . ?
C62 O61 C65 C64 -1.5(16) . . . . ?
Li1 O61 C65 C64 179.6(13) . . . . ?
C63 C64 C65 O61 8(3) . . . . ?
O61 C62 C63' C64' -4(3) . . . . ?
C62 C63' C64' C65' 13(4) . . . . ?
C63' C64' C65' O61 -16(4) . . . . ?
C62 O61 C65' C64' 13(3) . . . . ?
Li1 O61 C65' C64' 170.5(17) . . . . ?
C75 O71 C72 C73 -2.9(10) . . . . ?
Li1 O71 C72 C73 179.3(8) . . . . ?
C75 O71 C72 C73' 16.6(12) . . . . ?
Li1 O71 C72 C73' -161.2(11) . . . . ?
O71 C72 C73 C74 22.7(16) . . . . ?
C72 C73 C74 C75 -31.7(17) . . . . ?
O71 C72 C73' C74' -32(2) . . . . ?
C72 C73' C74' C75 32(2) . . . . ?
C73' C74' C75 O71 -23(3) . . . . ?
C72 O71 C75 C74' 1.8(16) . . . . ?
Li1 O71 C75 C74' 179.5(14) . . . . ?
C72 O71 C75 C74 -16.4(9) . . . . ?
Li1 O71 C75 C74 161.3(9) . . . . ?
C73 C74 C75 O71 30.2(15) . . . . ?
C41A B2A C1A B1A 110.9(6) . . . . ?
C31A B2A C1A B1A -109.7(6) . . . . ?
C41A B2A C1A Li1A 93.4(13) . . . . ?
C31A B2A C1A Li1A -127.3(12) . . . . ?
B1A B2A C1A Li1A -17.6(12) . . . . ?
C21A B1A C1A B2A -106.5(6) . . . . ?
C11A B1A C1A B2A 109.1(6) . . . . ?
Li1A B1A C1A B2A -173.4(5) . . . . ?
C21A B1A C1A Li1A 66.9(6) . . . . ?
C11A B1A C1A Li1A -77.4(6) . . . . ?
B2A B1A C1A Li1A 173.4(5) . . . . ?
C1A B1A C11A C16A -17.6(9) . . . . ?
C21A B1A C11A C16A -170.0(6) . . . . ?
B2A B1A C11A C16A 46.1(9) . . . . ?
Li1A B1A C11A C16A -76.4(7) . . . . ?
C1A B1A C11A C12A 158.0(5) . . . . ?
C21A B1A C11A C12A 5.6(5) . . . . ?
B2A B1A C11A C12A -138.4(5) . . . . ?
Li1A B1A C11A C12A 99.2(5) . . . . ?
C16A C11A C12A C13A -3.0(8) . . . . ?
B1A C11A C12A C13A -179.3(5) . . . . ?
C16A C11A C12A C22A 172.1(5) . . . . ?
B1A C11A C12A C22A -4.2(6) . . . . ?
C11A C12A C13A C14A 2.9(8) . . . . ?
C22A C12A C13A C14A -171.3(6) . . . . ?
C12A C13A C14A C15A -0.4(10) . . . . ?
C13A C14A C15A C16A -1.8(10) . . . . ?
C13A C14A C15A C17A 177.1(7) . . . . ?
C12A C11A C16A C15A 0.6(9) . . . . ?
B1A C11A C16A C15A 175.8(6) . . . . ?
C14A C15A C16A C11A 1.7(9) . . . . ?
C17A C15A C16A C11A -177.2(6) . . . . ?
C14A C15A C17A C18A -169.7(7) . . . . ?
C16A C15A C17A C18A 9.2(11) . . . . ?
C14A C15A C17A C19A 68.6(9) . . . . ?
C16A C15A C17A C19A -112.5(8) . . . . ?
C14A C15A C17A C20A -51.9(11) . . . . ?
C16A C15A C17A C20A 127.0(10) . . . . ?
C1A B1A C21A C26A 22.1(10) . . . . ?
C11A B1A C21A C26A 172.1(6) . . . . ?
B2A B1A C21A C26A -44.2(9) . . . . ?
Li1A B1A C21A C26A 75.5(7) . . . . ?
C1A B1A C21A C22A -155.3(6) . . . . ?
C11A B1A C21A C22A -5.2(5) . . . . ?
B2A B1A C21A C22A 138.4(5) . . . . ?
Li1A B1A C21A C22A -101.9(4) . . . . ?
C26A C21A C22A C23A 2.9(7) . . . . ?
B1A C21A C22A C23A -179.2(5) . . . . ?
C26A C21A C22A C12A -174.6(5) . . . . ?
B1A C21A C22A C12A 3.2(6) . . . . ?
C13A C12A C22A C23A -2.1(9) . . . . ?
C11A C12A C22A C23A -176.7(5) . . . . ?
C13A C12A C22A C21A 175.2(5) . . . . ?
C11A C12A C22A C21A 0.6(6) . . . . ?
C21A C22A C23A C24A -2.5(8) . . . . ?
C12A C22A C23A C24A 174.6(5) . . . . ?
C22A C23A C24A C25A 0.0(9) . . . . ?
C23A C24A C25A C26A 1.9(9) . . . . ?
C23A C24A C25A C27A -177.4(6) . . . . ?
C22A C21A C26A C25A -1.0(8) . . . . ?
B1A C21A C26A C25A -178.1(5) . . . . ?
C24A C25A C26A C21A -1.4(8) . . . . ?
C27A C25A C26A C21A 177.9(6) . . . . ?
C24A C25A C27A C28A 11.2(11) . . . . ?
C26A C25A C27A C28A -168.0(8) . . . . ?
C24A C25A C27A C29A -115.4(9) . . . . ?
C26A C25A C27A C29A 65.3(10) . . . . ?
C24A C25A C27A C30A 129.7(7) . . . . ?
C26A C25A C27A C30A -49.6(9) . . . . ?
C1A B2A C31A C32A -154.6(5) . . . . ?
C41A B2A C31A C32A -8.6(5) . . . . ?
B1A B2A C31A C32A 138.7(5) . . . . ?
C1A B2A C31A C36A 22.1(9) . . . . ?
C41A B2A C31A C36A 168.2(5) . . . . ?
B1A B2A C31A C36A -44.6(9) . . . . ?
C36A C31A C32A C33A 2.6(7) . . . . ?
B2A C31A C32A C33A 180.0(5) . . . . ?
C36A C31A C32A C42A -170.6(5) . . . . ?
B2A C31A C32A C42A 6.7(6) . . . . ?
C31A C32A C33A C34A -1.8(8) . . . . ?
C42A C32A C33A C34A 170.4(5) . . . . ?
C32A C33A C34A C35A -0.6(9) . . . . ?
C33A C34A C35A C36A 1.9(9) . . . . ?
C33A C34A C35A C37A -176.2(6) . . . . ?
C32A C31A C36A C35A -1.3(8) . . . . ?
B2A C31A C36A C35A -177.8(5) . . . . ?
C34A C35A C36A C31A -1.0(8) . . . . ?
C37A C35A C36A C31A 177.2(6) . . . . ?
C34A C35A C37A C40A 128.0(8) . . . . ?
C36A C35A C37A C40A -50.1(9) . . . . ?
C34A C35A C37A C39A 3.6(10) . . . . ?
C36A C35A C37A C39A -174.5(7) . . . . ?
C34A C35A C37A C38A -115.0(7) . . . . ?
C36A C35A C37A C38A 67.0(8) . . . . ?
C1A B2A C41A C46A -16.7(10) . . . . ?
C31A B2A C41A C46A -164.7(6) . . . . ?
B1A B2A C41A C46A 47.7(9) . . . . ?
C1A B2A C41A C42A 155.8(5) . . . . ?
C31A B2A C41A C42A 7.7(5) . . . . ?
B1A B2A C41A C42A -139.9(5) . . . . ?
C46A C41A C42A C43A -6.2(8) . . . . ?
B2A C41A C42A C43A -179.9(5) . . . . ?
C46A C41A C42A C32A 169.3(5) . . . . ?
B2A C41A C42A C32A -4.5(6) . . . . ?
C31A C32A C42A C43A 173.4(5) . . . . ?
C33A C32A C42A C43A 0.7(9) . . . . ?
C31A C32A C42A C41A -1.5(6) . . . . ?
C33A C32A C42A C41A -174.2(5) . . . . ?
C41A C42A C43A C44A 5.6(9) . . . . ?
C32A C42A C43A C44A -168.9(6) . . . . ?
C42A C43A C44A C45A -0.1(9) . . . . ?
C43A C44A C45A C46A -4.5(9) . . . . ?
C43A C44A C45A C47A 173.1(6) . . . . ?
C44A C45A C46A C41A 3.9(9) . . . . ?
C47A C45A C46A C41A -173.7(6) . . . . ?
C42A C41A C46A C45A 1.4(9) . . . . ?
B2A C41A C46A C45A 173.3(6) . . . . ?
C44A C45A C47A C50A 59.3(9) . . . . ?
C46A C45A C47A C50A -123.2(8) . . . . ?
C44A C45A C47A C48A -177.3(7) . . . . ?
C46A C45A C47A C48A 0.2(11) . . . . ?
C44A C45A C47A C49A -59.5(10) . . . . ?
C46A C45A C47A C49A 118.0(8) . . . . ?
C55A O51A C52A C53A -42.4(14) . . . . ?
Li1A O51A C52A C53A 150.2(8) . . . . ?
C55A O51A C52" C53A 48.7(13) . . . . ?
Li1A O51A C52" C53A -173.5(9) . . . . ?
O51A C52" C53A C54" -10.1(19) . . . . ?
O51A C52A C53A C54A 51(2) . . . . ?
C52A C53A C54A C55A -33(2) . . . . ?
C52" C53A C54" C55A -27.6(18) . . . . ?
C52A O51A C55A C54A 27(2) . . . . ?
Li1A O51A C55A C54A -166.1(16) . . . . ?
C52" O51A C55A C54" -67.4(13) . . . . ?
Li1A O51A C55A C54" 162.2(10) . . . . ?
C53A C54A C55A O51A 10(3) . . . . ?
C53A C54" C55A O51A 61.7(14) . . . . ?
C65A O61A C62A C63A 22.0(7) . . . . ?
Li1A O61A C62A C63A -164.2(6) . . . . ?
O61A C62A C63A C64A -11.2(9) . . . . ?
C62A C63A C64A C65A -3.4(9) . . . . ?
C62A O61A C65A C64A -23.7(7) . . . . ?
Li1A O61A C65A C64A 162.9(6) . . . . ?
C63A C64A C65A O61A 16.4(8) . . . . ?
C75A O71A C72A C73A 18.6(12) . . . . ?
Li1A O71A C72A C73A -152.3(9) . . . . ?
O71A C72A C73A C74A -11.4(17) . . . . ?
C72A C73A C74A C75A -1(2) . . . . ?
C73A C74A C75A O71A 11.7(18) . . . . ?
C72A O71A C75A C74A -19.3(13) . . . . ?
Li1A O71A C75A C74A 152.8(10) . . . . ?

_refine_diff_density_max         0.421
_refine_diff_density_min         -0.211
_refine_diff_density_rms         0.036


####################################################################### 
# 
# 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_wa2518
_database_code_depnum_ccdc_archive 'CCDC 1819695'
_audit_update_record             
;
2018-01-26 deposited with the CCDC.
2018-03-19 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT234_wa2518              
;
PROBLEM: Large Hirshfeld Difference Cl1    --  C5      ..       0.37 Ang.  
RESPONSE: The chloropentyl chain is disordered about a twofold rotation axis.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C45 H58 B2 Cl, C16 H32 Li O8'
_chemical_formula_sum            'C61 H90 B2 Cl Li O8'
_chemical_formula_weight         1015.33

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_H-M_alt        'F d d 2'
_space_group_name_Hall           'F 2 -2d'

_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'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'

_cell_length_a                   12.2698(10)
_cell_length_b                   43.946(3)
_cell_length_c                   21.961(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     11841.6(17)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    11772
_cell_measurement_theta_min      3.28
_cell_measurement_theta_max      25.67

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.139
_exptl_crystal_F_000             4400
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    0.116
_shelx_estimated_absorpt_T_min   0.971
_shelx_estimated_absorpt_T_max   0.987
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.528
_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            29925
_diffrn_reflns_av_unetI/netI     0.0980
_diffrn_reflns_av_R_equivalents  0.1140
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -53
_diffrn_reflns_limit_k_max       53
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.274
_diffrn_reflns_theta_max         25.764
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5586
_reflns_number_gt                3574
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.939
_reflns_Friedel_fraction_max     0.982
_reflns_Friedel_fraction_full    0.997

_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)+(0.0600P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 1052 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   -0.2(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5586
_refine_ls_number_parameters     379
_refine_ls_number_restraints     63
_refine_ls_R_factor_all          0.1296
_refine_ls_R_factor_gt           0.0854
_refine_ls_wR_factor_ref         0.1780
_refine_ls_wR_factor_gt          0.1603
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_restrained_S_all      1.127
_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_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 0.5780(6) 0.50267(14) 0.4525(3) 0.0235(15) Uani 1 1 d . . . . .
H1 H 0.500000 0.500000 0.495(7) 0.08(4) Uiso 1 2 d S . P . .
C1 C 0.500000 0.500000 0.3944(4) 0.0233(18) Uani 1 2 d DS T P . .
H1A H 0.491640 0.519150 0.371047 0.028 Uiso 0.5 1 d R U P A .
C2 C 0.5123(12) 0.4744(3) 0.3490(5) 0.036(3) Uani 0.5 1 d D U P A -1
H2A H 0.582450 0.476784 0.327311 0.043 Uiso 0.5 1 calc R U P A -1
H2B H 0.514407 0.454800 0.371200 0.043 Uiso 0.5 1 calc R U P A -1
C3 C 0.4217(17) 0.4735(4) 0.3034(6) 0.115(9) Uani 0.5 1 d D U P A -1
H3A H 0.430413 0.455263 0.277349 0.138 Uiso 0.5 1 calc R U P A -1
H3B H 0.351256 0.471685 0.325056 0.138 Uiso 0.5 1 calc R U P A -1
C4 C 0.4195(17) 0.5015(5) 0.2637(8) 0.102(8) Uani 0.5 1 d D U P A -1
H4A H 0.434197 0.519624 0.289081 0.122 Uiso 0.5 1 calc R U P A -1
H4B H 0.345866 0.503765 0.245846 0.122 Uiso 0.5 1 calc R U P A -1
C5 C 0.500000 0.500000 0.2145(7) 0.190(15) Uani 1 2 d DS T P . .
H5A H 0.570570 0.498190 0.232746 0.229 Uiso 0.5 1 d R U P A 1
H5B H 0.499420 0.520720 0.193516 0.229 Uiso 0.5 1 d R U P A 1
Cl1 Cl 0.5136(7) 0.47628(18) 0.1520(3) 0.110(3) Uani 0.5 1 d D . P A .
C11 C 0.6505(5) 0.53355(13) 0.4676(3) 0.0231(14) Uani 1 1 d . . . . .
C12 C 0.7522(6) 0.52507(12) 0.4903(4) 0.0247(12) Uani 1 1 d . . . . .
C13 C 0.8337(5) 0.54631(15) 0.5026(3) 0.0296(16) Uani 1 1 d . . . . .
H13 H 0.902308 0.539909 0.518008 0.036 Uiso 1 1 calc R U . . .
C14 C 0.8134(6) 0.57677(14) 0.4920(3) 0.0323(16) Uani 1 1 d . . . . .
H14 H 0.867242 0.591370 0.502614 0.039 Uiso 1 1 calc R U . . .
C15 C 0.7152(6) 0.58663(13) 0.4661(3) 0.0283(15) Uani 1 1 d . . . . .
C16 C 0.6336(6) 0.56433(13) 0.4561(3) 0.0261(14) Uani 1 1 d . . . . .
H16 H 0.564708 0.570646 0.440923 0.031 Uiso 1 1 calc R U . . .
C17 C 0.6981(6) 0.62057(14) 0.4495(3) 0.0353(17) Uani 1 1 d . . . . .
C18 C 0.6393(16) 0.6238(2) 0.3899(7) 0.070(5) Uani 0.83(3) 1 d . U P B 1
H18A H 0.682570 0.614343 0.357492 0.105 Uiso 0.83(3) 1 calc R U P B 1
H18B H 0.568254 0.613633 0.392548 0.105 Uiso 0.83(3) 1 calc R U P B 1
H18C H 0.628559 0.645382 0.380769 0.105 Uiso 0.83(3) 1 calc R U P B 1
C19 C 0.6314(16) 0.6351(3) 0.5000(7) 0.077(5) Uani 0.83(3) 1 d . U P B 1
H19A H 0.670092 0.632987 0.538783 0.116 Uiso 0.83(3) 1 calc R U P B 1
H19B H 0.620694 0.656756 0.490968 0.116 Uiso 0.83(3) 1 calc R U P B 1
H19C H 0.560389 0.625008 0.502747 0.116 Uiso 0.83(3) 1 calc R U P B 1
C20 C 0.8053(11) 0.6377(3) 0.4461(10) 0.074(5) Uani 0.83(3) 1 d . U P B 1
H20A H 0.844095 0.635744 0.484902 0.111 Uiso 0.83(3) 1 calc R U P B 1
H20B H 0.850086 0.629263 0.413271 0.111 Uiso 0.83(3) 1 calc R U P B 1
H20C H 0.790935 0.659292 0.437915 0.111 Uiso 0.83(3) 1 calc R U P B 1
C18' C 0.583(5) 0.6259(13) 0.413(3) 0.049(16) Uani 0.17(3) 1 d . U P B 2
H18D H 0.580246 0.612394 0.377176 0.073 Uiso 0.17(3) 1 calc R U P B 2
H18E H 0.521482 0.621462 0.439651 0.073 Uiso 0.17(3) 1 calc R U P B 2
H18F H 0.578582 0.647136 0.398994 0.073 Uiso 0.17(3) 1 calc R U P B 2
C19' C 0.700(4) 0.6424(9) 0.506(2) 0.028(12) Uani 0.17(3) 1 d . U P B 2
H19D H 0.768153 0.639548 0.528221 0.041 Uiso 0.17(3) 1 calc R U P B 2
H19E H 0.695164 0.663547 0.491603 0.041 Uiso 0.17(3) 1 calc R U P B 2
H19F H 0.638063 0.637873 0.532260 0.041 Uiso 0.17(3) 1 calc R U P B 2
C20' C 0.800(4) 0.6306(11) 0.411(3) 0.034(13) Uani 0.17(3) 1 d . U P B 2
H20D H 0.866528 0.626960 0.435170 0.050 Uiso 0.17(3) 1 calc R U P B 2
H20E H 0.803243 0.618725 0.373618 0.050 Uiso 0.17(3) 1 calc R U P B 2
H20F H 0.794559 0.652267 0.401572 0.050 Uiso 0.17(3) 1 calc R U P B 2
C21 C 0.6678(5) 0.47687(14) 0.4729(3) 0.0251(14) Uani 1 1 d . . . . .
C22 C 0.7637(5) 0.49129(12) 0.4942(3) 0.0211(13) Uani 1 1 d . . . . .
C23 C 0.8538(6) 0.47499(15) 0.5115(3) 0.0323(17) Uani 1 1 d . . . . .
H23 H 0.916700 0.485204 0.526223 0.039 Uiso 1 1 calc R U . . .
C24 C 0.8525(6) 0.44310(14) 0.5073(3) 0.0288(15) Uani 1 1 d . . . . .
H24 H 0.915457 0.431876 0.518700 0.035 Uiso 1 1 calc R U . . .
C25 C 0.7617(6) 0.42791(13) 0.4871(4) 0.0303(14) Uani 1 1 d . . . . .
C26 C 0.6686(6) 0.44501(14) 0.4704(3) 0.0284(16) Uani 1 1 d . . . . .
H26 H 0.605022 0.434611 0.457202 0.034 Uiso 1 1 calc R U . . .
C27 C 0.7582(6) 0.39299(13) 0.4809(4) 0.0350(17) Uani 1 1 d . . . . .
C28 C 0.8714(7) 0.37813(19) 0.4858(6) 0.076(3) Uani 1 1 d . . . . .
H28A H 0.918597 0.385999 0.453431 0.114 Uiso 1 1 calc R U . . .
H28B H 0.903368 0.382912 0.525540 0.114 Uiso 1 1 calc R U . . .
H28C H 0.864207 0.356026 0.481527 0.114 Uiso 1 1 calc R U . . .
C29 C 0.7109(8) 0.38369(16) 0.4179(4) 0.058(3) Uani 1 1 d . . . . .
H29A H 0.757603 0.391717 0.385499 0.086 Uiso 1 1 calc R U . . .
H29B H 0.707945 0.361455 0.415052 0.086 Uiso 1 1 calc R U . . .
H29C H 0.637243 0.392048 0.413566 0.086 Uiso 1 1 calc R U . . .
C30 C 0.6853(9) 0.38046(17) 0.5318(5) 0.067(3) Uani 1 1 d . . . . .
H30A H 0.681785 0.358235 0.528731 0.101 Uiso 1 1 calc R U . . .
H30B H 0.715647 0.386191 0.571427 0.101 Uiso 1 1 calc R U . . .
H30C H 0.611793 0.388959 0.527692 0.101 Uiso 1 1 calc R U . . .
Li1 Li 0.500000 0.500000 0.7375(9) 0.041(4) Uani 1 2 d S T P . .
O31 O 0.4408(7) 0.45664(13) 0.8010(3) 0.0630(19) Uani 1 1 d . . . . .
O32 O 0.6418(6) 0.48407(13) 0.7996(3) 0.0568(17) Uani 1 1 d . . . . .
O33 O 0.6404(6) 0.51979(14) 0.6777(3) 0.0619(19) Uani 1 1 d . . . . .
O34 O 0.4258(6) 0.54102(14) 0.6762(3) 0.0616(18) Uani 1 1 d . . . . .
C31 C 0.5122(8) 0.44894(18) 0.8482(4) 0.053(2) Uani 1 1 d . . . . .
H31A H 0.502118 0.427447 0.860492 0.064 Uiso 1 1 calc R U . . .
H31B H 0.499972 0.462128 0.884133 0.064 Uiso 1 1 calc R U . . .
C32 C 0.6283(10) 0.45406(17) 0.8215(4) 0.060(3) Uani 1 1 d . . . . .
H32A H 0.683352 0.449986 0.853424 0.072 Uiso 1 1 calc R U . . .
H32B H 0.640808 0.439512 0.787755 0.072 Uiso 1 1 calc R U . . .
C33 C 0.6750(9) 0.5037(2) 0.8475(4) 0.056(2) Uani 1 1 d . . . . .
H33A H 0.751189 0.499281 0.859525 0.067 Uiso 1 1 calc R U . . .
H33B H 0.627533 0.500956 0.883562 0.067 Uiso 1 1 calc R U . . .
C34 C 0.6652(9) 0.5371(2) 0.8225(4) 0.063(3) Uani 1 1 d . . . . .
H34A H 0.683782 0.551670 0.855287 0.075 Uiso 1 1 calc R U . . .
H34B H 0.718122 0.540016 0.788917 0.075 Uiso 1 1 calc R U . . .
C35 C 0.6069(11) 0.54757(18) 0.6574(5) 0.076(4) Uani 1 1 d . . . . .
H35A H 0.661517 0.555198 0.627944 0.092 Uiso 1 1 calc R U . . .
H35B H 0.606406 0.561761 0.692417 0.092 Uiso 1 1 calc R U . . .
C36 C 0.4984(9) 0.54864(17) 0.6280(4) 0.055(3) Uani 1 1 d . . . . .
H36A H 0.482788 0.569215 0.611877 0.066 Uiso 1 1 calc R U . . .
H36B H 0.493446 0.533704 0.594395 0.066 Uiso 1 1 calc R U . . .
C37 C 0.3244(10) 0.5311(3) 0.6591(5) 0.076(3) Uani 1 1 d . . . . .
H37A H 0.295286 0.545480 0.628366 0.092 Uiso 1 1 calc R U . . .
H37B H 0.275914 0.532191 0.695088 0.092 Uiso 1 1 calc R U . . .
C38 C 0.3179(7) 0.49954(18) 0.6333(4) 0.046(2) Uani 1 1 d . . . . .
H38A H 0.241347 0.494170 0.623901 0.055 Uiso 1 1 calc R U . . .
H38B H 0.361347 0.498044 0.595456 0.055 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 1.598(10) . ?
B1 C21 1.643(9) . ?
B1 C11 1.656(9) . ?
B1 B1 1.927(14) 2_665 ?
B1 H1 1.35(10) . ?
C1 C2 1.511(10) . ?
C1 H1A 0.9912 . ?
C1 H1A 0.9912 2_665 ?
C2 C3 1.497(12) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.507(13) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.465(13) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 H5A 0.690(17) 2_665 ?
C5 Cl1 1.731(12) 2_665 ?
C5 Cl1 1.731(12) . ?
C5 H5A 0.9573 . ?
C5 H5B 1.0206 . ?
C5 H5A 0.9573 2_665 ?
C5 H5B 1.0207 2_665 ?
Cl1 Cl1 2.111(17) 2_665 ?
C11 C16 1.392(9) . ?
C11 C12 1.395(10) . ?
C12 C13 1.394(9) . ?
C12 C22 1.494(8) . ?
C13 C14 1.381(9) . ?
C13 H13 0.9500 . ?
C14 C15 1.401(9) . ?
C14 H14 0.9500 . ?
C15 C16 1.418(9) . ?
C15 C17 1.550(9) . ?
C16 H16 0.9500 . ?
C17 C18 1.501(13) . ?
C17 C19 1.519(14) . ?
C17 C20 1.518(14) . ?
C17 C18' 1.65(6) . ?
C17 C19' 1.56(4) . ?
C17 C20' 1.57(5) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C18' H18D 0.9800 . ?
C18' H18E 0.9800 . ?
C18' H18F 0.9800 . ?
C19' H19D 0.9800 . ?
C19' H19E 0.9800 . ?
C19' H19F 0.9800 . ?
C20' H20D 0.9800 . ?
C20' H20E 0.9800 . ?
C20' H20F 0.9800 . ?
C21 C26 1.401(9) . ?
C21 C22 1.416(9) . ?
C22 C23 1.371(9) . ?
C23 C24 1.404(9) . ?
C23 H23 0.9500 . ?
C24 C25 1.372(10) . ?
C24 H24 0.9500 . ?
C25 C26 1.416(10) . ?
C25 C27 1.541(8) . ?
C26 H26 0.9500 . ?
C27 C30 1.534(11) . ?
C27 C29 1.554(11) . ?
C27 C28 1.538(11) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
Li1 O32 2.318(14) 2_665 ?
Li1 O32 2.318(14) . ?
Li1 O33 2.335(13) 2_665 ?
Li1 O33 2.335(13) . ?
Li1 O34 2.427(13) . ?
Li1 O34 2.428(13) 2_665 ?
Li1 O31 2.470(13) . ?
Li1 O31 2.470(13) 2_665 ?
O31 C31 1.400(11) . ?
O31 C34 1.411(12) 2_665 ?
O32 C32 1.413(9) . ?
O32 C33 1.422(10) . ?
O33 C35 1.363(10) . ?
O33 C38 1.390(9) 2_665 ?
O34 C37 1.370(12) . ?
O34 C36 1.423(11) . ?
C31 C32 1.558(15) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.573(12) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.480(14) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.502(13) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 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
C1 B1 C21 124.6(5) . . ?
C1 B1 C11 122.8(5) . . ?
C21 B1 C11 98.6(5) . . ?
C1 B1 B1 52.9(3) . 2_665 ?
C21 B1 B1 125.6(5) . 2_665 ?
C11 B1 B1 129.3(6) . 2_665 ?
C1 B1 H1 97(4) . . ?
C21 B1 H1 103(3) . . ?
C11 B1 H1 108(3) . . ?
B1 B1 H1 44(4) 2_665 . ?
C2 C1 B1 121.4(5) . . ?
C2 C1 B1 122.1(6) . 2_665 ?
B1 C1 B1 74.2(6) . 2_665 ?
C2 C1 H1A 107.5 . . ?
B1 C1 H1A 114.4 . . ?
B1 C1 H1A 114.4 2_665 . ?
C2 C1 H1A 10.1(6) . 2_665 ?
B1 C1 H1A 114.4(2) . 2_665 ?
B1 C1 H1A 114.4(2) 2_665 2_665 ?
H1A C1 H1A 117.6 . 2_665 ?
C3 C2 C1 112.8(10) . . ?
C3 C2 H2A 109.0 . . ?
C1 C2 H2A 109.0 . . ?
C3 C2 H2B 109.0 . . ?
C1 C2 H2B 109.0 . . ?
H2A C2 H2B 107.8 . . ?
C3 C2 H1A 121.7(17) . 2_665 ?
C1 C2 H1A 18.0(9) . 2_665 ?
H2A C2 H1A 115.8 . 2_665 ?
H2B C2 H1A 91.0 . 2_665 ?
C4 C3 C2 112.3(11) . . ?
C4 C3 H3A 109.2 . . ?
C2 C3 H3A 109.2 . . ?
C4 C3 H3B 109.2 . . ?
C2 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
C3 C4 C5 112.2(12) . . ?
C3 C4 H4A 109.2 . . ?
C5 C4 H4A 109.2 . . ?
C3 C4 H4B 109.2 . . ?
C5 C4 H4B 109.2 . . ?
H4A C4 H4B 107.9 . . ?
C3 C4 H5A 126(2) . 2_665 ?
C5 C4 H5A 32.5(10) . 2_665 ?
H4A C4 H5A 120.3 . 2_665 ?
H4B C4 H5A 76.7 . 2_665 ?
C4 C5 Cl1 119.5(7) . 2_665 ?
C4 C5 Cl1 132.5(11) . . ?
Cl1 C5 Cl1 75.2(9) 2_665 . ?
C4 C5 H5A 107.8 . . ?
Cl1 C5 H5A 118.0 2_665 . ?
Cl1 C5 H5A 101.2 . . ?
C4 C5 H5B 106.8 . . ?
Cl1 C5 H5B 26.4 2_665 . ?
Cl1 C5 H5B 100.4 . . ?
H5A C5 H5B 105.6 . . ?
C4 C5 H5A 22.8(9) . 2_665 ?
Cl1 C5 H5A 101.2(3) 2_665 2_665 ?
Cl1 C5 H5A 118.0(3) . 2_665 ?
H5A C5 H5A 130.5 . 2_665 ?
H5B C5 H5A 96.2 . 2_665 ?
C4 C5 H5B 112.2(10) . 2_665 ?
Cl1 C5 H5B 100.4(4) 2_665 2_665 ?
Cl1 C5 H5B 26.4(4) . 2_665 ?
H5A C5 H5B 96.2 . 2_665 ?
H5B C5 H5B 126.3 . 2_665 ?
H5A C5 H5B 105.6 2_665 2_665 ?
C5 Cl1 Cl1 52.4(5) . 2_665 ?
C5 Cl1 H5B 29.0(3) . 2_665 ?
Cl1 Cl1 H5B 80.4(6) 2_665 2_665 ?
C16 C11 C12 117.3(6) . . ?
C16 C11 B1 132.8(6) . . ?
C12 C11 B1 109.5(5) . . ?
C11 C12 C13 122.2(5) . . ?
C11 C12 C22 111.7(6) . . ?
C13 C12 C22 125.9(6) . . ?
C14 C13 C12 119.1(6) . . ?
C14 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
C13 C14 C15 121.5(6) . . ?
C13 C14 H14 119.2 . . ?
C15 C14 H14 119.2 . . ?
C14 C15 C16 117.1(6) . . ?
C14 C15 C17 120.7(6) . . ?
C16 C15 C17 122.2(6) . . ?
C11 C16 C15 122.6(6) . . ?
C11 C16 H16 118.7 . . ?
C15 C16 H16 118.7 . . ?
C18 C17 C19 109.8(10) . . ?
C18 C17 C20 109.1(9) . . ?
C19 C17 C20 107.1(9) . . ?
C18' C17 C19' 108(3) . . ?
C18' C17 C20' 112(3) . . ?
C19' C17 C20' 104(3) . . ?
C18 C17 C15 111.1(6) . . ?
C19 C17 C15 107.9(7) . . ?
C20 C17 C15 111.9(7) . . ?
C18' C17 C15 112(2) . . ?
C19' C17 C15 113.8(17) . . ?
C20' C17 C15 106.7(18) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C18' H18D 109.5 . . ?
C17 C18' H18E 109.5 . . ?
H18D C18' H18E 109.5 . . ?
C17 C18' H18F 109.5 . . ?
H18D C18' H18F 109.5 . . ?
H18E C18' H18F 109.5 . . ?
C17 C19' H19D 109.5 . . ?
C17 C19' H19E 109.5 . . ?
H19D C19' H19E 109.5 . . ?
C17 C19' H19F 109.5 . . ?
H19D C19' H19F 109.5 . . ?
H19E C19' H19F 109.5 . . ?
C17 C20' H20D 109.5 . . ?
C17 C20' H20E 109.5 . . ?
H20D C20' H20E 109.5 . . ?
C17 C20' H20F 109.5 . . ?
H20D C20' H20F 109.5 . . ?
H20E C20' H20F 109.5 . . ?
C26 C21 C22 117.0(6) . . ?
C26 C21 B1 133.1(6) . . ?
C22 C21 B1 109.8(5) . . ?
C23 C22 C21 121.9(5) . . ?
C23 C22 C12 127.7(6) . . ?
C21 C22 C12 110.3(6) . . ?
C22 C23 C24 119.6(7) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 H23 120.2 . . ?
C25 C24 C23 121.0(6) . . ?
C25 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C24 C25 C26 118.7(5) . . ?
C24 C25 C27 122.4(6) . . ?
C26 C25 C27 118.9(7) . . ?
C21 C26 C25 121.8(7) . . ?
C21 C26 H26 119.1 . . ?
C25 C26 H26 119.1 . . ?
C30 C27 C25 108.0(6) . . ?
C30 C27 C29 109.6(7) . . ?
C25 C27 C29 110.6(6) . . ?
C30 C27 C28 108.9(7) . . ?
C25 C27 C28 113.0(7) . . ?
C29 C27 C28 106.8(8) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O32 Li1 O32 107.9(9) 2_665 . ?
O32 Li1 O33 83.66(19) 2_665 2_665 ?
O32 Li1 O33 140.55(17) . 2_665 ?
O32 Li1 O33 140.55(17) 2_665 . ?
O32 Li1 O33 83.66(19) . . ?
O33 Li1 O33 111.5(9) 2_665 . ?
O32 Li1 O34 79.7(2) 2_665 . ?
O32 Li1 O34 146.3(2) . . ?
O33 Li1 O34 71.8(4) 2_665 . ?
O33 Li1 O34 71.8(5) . . ?
O32 Li1 O34 146.3(2) 2_665 2_665 ?
O32 Li1 O34 79.7(2) . 2_665 ?
O33 Li1 O34 71.8(5) 2_665 2_665 ?
O33 Li1 O34 71.8(4) . 2_665 ?
O34 Li1 O34 112.6(8) . 2_665 ?
O32 Li1 O31 71.3(5) 2_665 . ?
O32 Li1 O31 69.9(4) . . ?
O33 Li1 O31 79.2(2) 2_665 . ?
O33 Li1 O31 145.3(2) . . ?
O34 Li1 O31 140.8(2) . . ?
O34 Li1 O31 81.40(18) 2_665 . ?
O32 Li1 O31 69.9(4) 2_665 2_665 ?
O32 Li1 O31 71.4(5) . 2_665 ?
O33 Li1 O31 145.3(2) 2_665 2_665 ?
O33 Li1 O31 79.2(2) . 2_665 ?
O34 Li1 O31 81.41(18) . 2_665 ?
O34 Li1 O31 140.8(2) 2_665 2_665 ?
O31 Li1 O31 111.3(8) . 2_665 ?
C31 O31 C34 112.1(8) . 2_665 ?
C31 O31 Li1 114.9(6) . . ?
C34 O31 Li1 108.1(5) 2_665 . ?
C32 O32 C33 110.4(7) . . ?
C32 O32 Li1 113.2(6) . . ?
C33 O32 Li1 117.9(6) . . ?
C35 O33 C38 115.4(8) . 2_665 ?
C35 O33 Li1 107.1(7) . . ?
C38 O33 Li1 116.0(6) 2_665 . ?
C37 O34 C36 116.1(8) . . ?
C37 O34 Li1 104.9(7) . . ?
C36 O34 Li1 110.6(6) . . ?
O31 C31 C32 105.0(7) . . ?
O31 C31 H31A 110.8 . . ?
C32 C31 H31A 110.8 . . ?
O31 C31 H31B 110.8 . . ?
C32 C31 H31B 110.8 . . ?
H31A C31 H31B 108.8 . . ?
O32 C32 C31 111.7(7) . . ?
O32 C32 H32A 109.3 . . ?
C31 C32 H32A 109.3 . . ?
O32 C32 H32B 109.3 . . ?
C31 C32 H32B 109.3 . . ?
H32A C32 H32B 107.9 . . ?
O32 C33 C34 106.6(6) . . ?
O32 C33 H33A 110.4 . . ?
C34 C33 H33A 110.4 . . ?
O32 C33 H33B 110.4 . . ?
C34 C33 H33B 110.4 . . ?
H33A C33 H33B 108.6 . . ?
O31 C34 C33 111.7(8) 2_665 . ?
O31 C34 H34A 109.3 2_665 . ?
C33 C34 H34A 109.3 . . ?
O31 C34 H34B 109.3 2_665 . ?
C33 C34 H34B 109.3 . . ?
H34A C34 H34B 107.9 . . ?
O33 C35 C36 116.3(8) . . ?
O33 C35 H35A 108.2 . . ?
C36 C35 H35A 108.2 . . ?
O33 C35 H35B 108.2 . . ?
C36 C35 H35B 108.2 . . ?
H35A C35 H35B 107.4 . . ?
O34 C36 C35 103.4(8) . . ?
O34 C36 H36A 111.1 . . ?
C35 C36 H36A 111.1 . . ?
O34 C36 H36B 111.1 . . ?
C35 C36 H36B 111.1 . . ?
H36A C36 H36B 109.0 . . ?
O34 C37 C38 116.4(10) . . ?
O34 C37 H37A 108.2 . . ?
C38 C37 H37A 108.2 . . ?
O34 C37 H37B 108.2 . . ?
C38 C37 H37B 108.2 . . ?
H37A C37 H37B 107.3 . . ?
O33 C38 C37 106.3(8) 2_665 . ?
O33 C38 H38A 110.5 2_665 . ?
C37 C38 H38A 110.5 . . ?
O33 C38 H38B 110.5 2_665 . ?
C37 C38 H38B 110.5 . . ?
H38A C38 H38B 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
C21 B1 C1 C2 -7.0(10) . . . . ?
C11 B1 C1 C2 124.5(8) . . . . ?
B1 B1 C1 C2 -118.3(8) 2_665 . . . ?
C21 B1 C1 B1 111.3(7) . . . 2_665 ?
C11 B1 C1 B1 -117.2(7) . . . 2_665 ?
B1 C1 C2 C3 171.6(9) . . . . ?
B1 C1 C2 C3 81.3(12) 2_665 . . . ?
C1 C2 C3 C4 64.0(18) . . . . ?
C2 C3 C4 C5 80(2) . . . . ?
C3 C4 C5 Cl1 161.7(10) . . . 2_665 ?
C3 C4 C5 Cl1 65(2) . . . . ?
C4 C5 Cl1 Cl1 116.6(11) . . . 2_665 ?
C1 B1 C11 C16 30.5(10) . . . . ?
C21 B1 C11 C16 171.9(7) . . . . ?
B1 B1 C11 C16 -36.0(9) 2_665 . . . ?
C1 B1 C11 C12 -141.5(6) . . . . ?
C21 B1 C11 C12 -0.1(7) . . . . ?
B1 B1 C11 C12 152.0(5) 2_665 . . . ?
C16 C11 C12 C13 1.5(11) . . . . ?
B1 C11 C12 C13 174.9(7) . . . . ?
C16 C11 C12 C22 -173.7(6) . . . . ?
B1 C11 C12 C22 -0.3(8) . . . . ?
C11 C12 C13 C14 0.1(11) . . . . ?
C22 C12 C13 C14 174.5(7) . . . . ?
C12 C13 C14 C15 -3.7(11) . . . . ?
C13 C14 C15 C16 5.4(10) . . . . ?
C13 C14 C15 C17 -174.7(7) . . . . ?
C12 C11 C16 C15 0.5(9) . . . . ?
B1 C11 C16 C15 -171.0(6) . . . . ?
C14 C15 C16 C11 -3.9(9) . . . . ?
C17 C15 C16 C11 176.3(6) . . . . ?
C14 C15 C17 C18 139.8(11) . . . . ?
C16 C15 C17 C18 -40.3(12) . . . . ?
C14 C15 C17 C19 -99.9(11) . . . . ?
C16 C15 C17 C19 80.0(11) . . . . ?
C14 C15 C17 C20 17.6(13) . . . . ?
C16 C15 C17 C20 -162.5(10) . . . . ?
C14 C15 C17 C18' 173(3) . . . . ?
C16 C15 C17 C18' -7(3) . . . . ?
C14 C15 C17 C19' -64(2) . . . . ?
C16 C15 C17 C19' 116(2) . . . . ?
C14 C15 C17 C20' 50(3) . . . . ?
C16 C15 C17 C20' -130(2) . . . . ?
C1 B1 C21 C26 -35.5(11) . . . . ?
C11 B1 C21 C26 -176.0(8) . . . . ?
B1 B1 C21 C26 30.4(10) 2_665 . . . ?
C1 B1 C21 C22 140.9(6) . . . . ?
C11 B1 C21 C22 0.5(7) . . . . ?
B1 B1 C21 C22 -153.1(4) 2_665 . . . ?
C26 C21 C22 C23 0.1(11) . . . . ?
B1 C21 C22 C23 -177.0(7) . . . . ?
C26 C21 C22 C12 176.4(6) . . . . ?
B1 C21 C22 C12 -0.7(8) . . . . ?
C11 C12 C22 C23 176.6(7) . . . . ?
C13 C12 C22 C23 1.7(13) . . . . ?
C11 C12 C22 C21 0.6(9) . . . . ?
C13 C12 C22 C21 -174.3(7) . . . . ?
C21 C22 C23 C24 1.0(12) . . . . ?
C12 C22 C23 C24 -174.6(7) . . . . ?
C22 C23 C24 C25 -1.1(12) . . . . ?
C23 C24 C25 C26 -0.1(12) . . . . ?
C23 C24 C25 C27 178.8(7) . . . . ?
C22 C21 C26 C25 -1.3(11) . . . . ?
B1 C21 C26 C25 174.9(7) . . . . ?
C24 C25 C26 C21 1.3(12) . . . . ?
C27 C25 C26 C21 -177.7(7) . . . . ?
C24 C25 C27 C30 107.9(9) . . . . ?
C26 C25 C27 C30 -73.2(10) . . . . ?
C24 C25 C27 C29 -132.2(9) . . . . ?
C26 C25 C27 C29 46.7(10) . . . . ?
C24 C25 C27 C28 -12.6(12) . . . . ?
C26 C25 C27 C28 166.3(8) . . . . ?
C34 O31 C31 C32 -160.7(7) 2_665 . . . ?
Li1 O31 C31 C32 -36.8(8) . . . . ?
C33 O32 C32 C31 86.2(10) . . . . ?
Li1 O32 C32 C31 -48.4(9) . . . . ?
O31 C31 C32 O32 56.1(9) . . . . ?
C32 O32 C33 C34 -169.0(8) . . . . ?
Li1 O32 C33 C34 -36.7(11) . . . . ?
O32 C33 C34 O31 55.8(11) . . . 2_665 ?
C38 O33 C35 C36 79.7(12) 2_665 . . . ?
Li1 O33 C35 C36 -51.2(11) . . . . ?
C37 O34 C36 C35 -160.6(8) . . . . ?
Li1 O34 C36 C35 -41.2(7) . . . . ?
O33 C35 C36 O34 65.1(10) . . . . ?
C36 O34 C37 C38 73.8(11) . . . . ?
Li1 O34 C37 C38 -48.7(10) . . . . ?
O34 C37 C38 O33 57.9(11) . . . 2_665 ?

_refine_diff_density_max         0.649
_refine_diff_density_min         -0.220
_refine_diff_density_rms         0.054



####################################################################### 
# 
# 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_wa2467
_database_code_depnum_ccdc_archive 'CCDC 1819691'
_audit_update_record             
;
2018-01-26 deposited with the CCDC.
2018-03-19 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         'C63 H87 B2 Li O4'
_chemical_formula_sum            'C63 H87 B2 Li O4'
_chemical_formula_weight         936.88

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'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   19.4970(15)
_cell_length_b                   24.7864(18)
_cell_length_c                   23.972(2)
_cell_angle_alpha                90
_cell_angle_beta                 92.463(7)
_cell_angle_gamma                90
_cell_volume                     11574.0(16)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    24349
_cell_measurement_theta_min      1.95
_cell_measurement_theta_max      23.81

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.075
_exptl_crystal_F_000             4080
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.064
_shelx_estimated_absorpt_T_min   0.989
_shelx_estimated_absorpt_T_max   0.998
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.639
_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            87491
_diffrn_reflns_av_unetI/netI     0.1622
_diffrn_reflns_av_R_equivalents  0.1445
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.034
_diffrn_reflns_theta_max         25.575
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             21394
_reflns_number_gt                6764
_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          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0409P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         21394
_refine_ls_number_parameters     1484
_refine_ls_number_restraints     891
_refine_ls_R_factor_all          0.2818
_refine_ls_R_factor_gt           0.1210
_refine_ls_wR_factor_ref         0.2432
_refine_ls_wR_factor_gt          0.2070
_refine_ls_goodness_of_fit_ref   1.302
_refine_ls_restrained_S_all      1.392
_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 1.0645(2) 0.2552(3) 0.6338(3) 0.0485(17) Uani 1 1 d . . . . .
B2 B 0.9736(3) 0.2543(3) 0.5943(3) 0.0537(17) Uani 1 1 d . . . . .
H1 H 0.997(2) 0.257(2) 0.648(2) 0.078(16) Uiso 1 1 d . . . . .
C1 C 1.0479(2) 0.2551(2) 0.5680(2) 0.0498(14) Uani 1 1 d . . . . .
H1' H 1.057567 0.291255 0.551622 0.060 Uiso 1 1 calc R U . . .
C2 C 1.0671(3) 0.2127(3) 0.5308(3) 0.0717(19) Uani 1 1 d . . . . .
C3 C 1.1246(3) 0.1799(3) 0.5358(4) 0.101(3) Uani 1 1 d . . . . .
H3 H 1.156317 0.184965 0.566522 0.121 Uiso 1 1 calc R U . . .
C4 C 1.1373(5) 0.1389(4) 0.4959(6) 0.141(4) Uani 1 1 d . . . . .
H4 H 1.176205 0.116049 0.500610 0.169 Uiso 1 1 calc R U . . .
C5 C 1.0896(8) 0.1324(5) 0.4476(5) 0.149(5) Uani 1 1 d . . . . .
H5 H 1.097645 0.105487 0.420506 0.179 Uiso 1 1 calc R U . . .
C6 C 1.0356(7) 0.1639(4) 0.4418(4) 0.134(4) Uani 1 1 d . . . . .
H6 H 1.004548 0.160423 0.410350 0.161 Uiso 1 1 calc R U . . .
C7 C 1.0255(4) 0.2011(3) 0.4813(4) 0.098(2) Uani 1 1 d . . . . .
H7 H 0.985494 0.222663 0.475856 0.118 Uiso 1 1 calc R U . . .
C11 C 1.0966(2) 0.2061(2) 0.6714(3) 0.0544(16) Uani 1 1 d . . . . .
C12 C 1.1379(3) 0.2287(2) 0.7155(3) 0.0549(15) Uani 1 1 d . . . . .
C13 C 1.1746(3) 0.1955(3) 0.7540(3) 0.0692(18) Uani 1 1 d . . . . .
H13 H 1.201406 0.210603 0.784119 0.083 Uiso 1 1 calc R U . . .
C14 C 1.1705(3) 0.1399(3) 0.7467(3) 0.074(2) Uani 1 1 d . . . . .
H14 H 1.195439 0.117523 0.772656 0.089 Uiso 1 1 calc R U . . .
C15 C 1.1327(3) 0.1155(3) 0.7044(3) 0.0632(18) Uani 1 1 d . . . . .
C16 C 1.0946(2) 0.1499(2) 0.6677(3) 0.0588(17) Uani 1 1 d . . . . .
H16 H 1.066026 0.133986 0.639140 0.071 Uiso 1 1 calc R U . . .
C17 C 1.1303(3) 0.0549(3) 0.6949(3) 0.073(2) Uani 1 1 d . . . . .
C18 C 1.0605(3) 0.0332(3) 0.7144(4) 0.103(3) Uani 1 1 d . . . . .
H18A H 1.055077 0.043174 0.753551 0.154 Uiso 1 1 calc R U . . .
H18B H 1.023010 0.049002 0.691263 0.154 Uiso 1 1 calc R U . . .
H18C H 1.059406 -0.006136 0.710751 0.154 Uiso 1 1 calc R U . . .
C19 C 1.1876(3) 0.0254(3) 0.7315(3) 0.097(3) Uani 1 1 d . . . . .
H19A H 1.182132 0.034040 0.770926 0.146 Uiso 1 1 calc R U . . .
H19B H 1.183506 -0.013643 0.725978 0.146 Uiso 1 1 calc R U . . .
H19C H 1.232855 0.037478 0.720303 0.146 Uiso 1 1 calc R U . . .
C20 C 1.1407(3) 0.0405(3) 0.6349(4) 0.090(2) Uani 1 1 d . . . . .
H20A H 1.138877 0.001212 0.630447 0.135 Uiso 1 1 calc R U . . .
H20B H 1.104520 0.057159 0.611057 0.135 Uiso 1 1 calc R U . . .
H20C H 1.185608 0.053740 0.624023 0.135 Uiso 1 1 calc R U . . .
C21 C 1.0991(2) 0.3063(2) 0.6663(3) 0.0563(16) Uani 1 1 d . . . . .
C22 C 1.1399(3) 0.2872(3) 0.7124(3) 0.0591(17) Uani 1 1 d . . . . .
C23 C 1.1760(3) 0.3244(3) 0.7464(3) 0.077(2) Uani 1 1 d . . . . .
H23 H 1.201743 0.312462 0.778629 0.092 Uiso 1 1 calc R U . . .
C24 C 1.1742(3) 0.3780(3) 0.7332(3) 0.080(2) Uani 1 1 d . . . . .
H24 H 1.198834 0.402428 0.757052 0.096 Uiso 1 1 calc R U . . .
C25 C 1.1388(3) 0.3985(3) 0.6874(3) 0.0696(19) Uani 1 1 d . . . . .
C26 C 1.0994(3) 0.3618(2) 0.6548(3) 0.0630(17) Uani 1 1 d . . . . .
H26 H 1.072176 0.374962 0.623911 0.076 Uiso 1 1 calc R U . . .
C27 C 1.1389(3) 0.4585(3) 0.6740(4) 0.089(3) Uani 1 1 d . . . . .
C28 C 1.0715(6) 0.4839(4) 0.6895(7) 0.101(5) Uani 0.754(18) 1 d . U P A 1
H28A H 1.072110 0.522509 0.680709 0.152 Uiso 0.754(18) 1 calc R U P A 1
H28B H 1.033567 0.466522 0.668195 0.152 Uiso 0.754(18) 1 calc R U P A 1
H28C H 1.065258 0.479042 0.729518 0.152 Uiso 0.754(18) 1 calc R U P A 1
C29 C 1.1971(7) 0.4897(5) 0.7055(8) 0.132(6) Uani 0.754(18) 1 d . U P A 1
H29A H 1.241505 0.474278 0.696424 0.199 Uiso 0.754(18) 1 calc R U P A 1
H29B H 1.195454 0.527745 0.694354 0.199 Uiso 0.754(18) 1 calc R U P A 1
H29C H 1.191255 0.486945 0.745834 0.199 Uiso 0.754(18) 1 calc R U P A 1
C30 C 1.1448(8) 0.4672(4) 0.6109(6) 0.121(5) Uani 0.754(18) 1 d . U P A 1
H30A H 1.187797 0.451402 0.598873 0.181 Uiso 0.754(18) 1 calc R U P A 1
H30B H 1.105918 0.449778 0.590795 0.181 Uiso 0.754(18) 1 calc R U P A 1
H30C H 1.144315 0.505941 0.602670 0.181 Uiso 0.754(18) 1 calc R U P A 1
C28' C 1.112(2) 0.4877(13) 0.730(2) 0.112(14) Uani 0.246(18) 1 d . U P A 2
H28D H 1.111201 0.526855 0.724795 0.168 Uiso 0.246(18) 1 calc R U P A 2
H28E H 1.066321 0.474676 0.737924 0.168 Uiso 0.246(18) 1 calc R U P A 2
H28F H 1.143960 0.479009 0.762006 0.168 Uiso 0.246(18) 1 calc R U P A 2
C29' C 1.2142(15) 0.4755(13) 0.6699(16) 0.075(10) Uani 0.246(18) 1 d . U P A 2
H29D H 1.216547 0.514039 0.661316 0.113 Uiso 0.246(18) 1 calc R U P A 2
H29E H 1.239047 0.468359 0.705594 0.113 Uiso 0.246(18) 1 calc R U P A 2
H29F H 1.235159 0.454755 0.640275 0.113 Uiso 0.246(18) 1 calc R U P A 2
C30' C 1.091(3) 0.474(2) 0.628(3) 0.19(2) Uani 0.246(18) 1 d . U P A 2
H30D H 1.093851 0.512793 0.621400 0.283 Uiso 0.246(18) 1 calc R U P A 2
H30E H 1.103295 0.454622 0.593800 0.283 Uiso 0.246(18) 1 calc R U P A 2
H30F H 1.044192 0.464180 0.637040 0.283 Uiso 0.246(18) 1 calc R U P A 2
C31 C 0.9219(2) 0.2024(2) 0.5911(2) 0.0521(15) Uani 1 1 d . . . . .
C32 C 0.8538(3) 0.2237(2) 0.5937(3) 0.0583(16) Uani 1 1 d . . . . .
C33 C 0.7989(3) 0.1875(3) 0.5881(3) 0.0709(19) Uani 1 1 d . . . . .
H33 H 0.753382 0.200244 0.591608 0.085 Uiso 1 1 calc R U . . .
C34 C 0.8097(3) 0.1337(3) 0.5777(3) 0.075(2) Uani 1 1 d . . . . .
H34 H 0.771152 0.110436 0.573217 0.090 Uiso 1 1 calc R U . . .
C35 C 0.8749(3) 0.1122(2) 0.5734(3) 0.0610(17) Uani 1 1 d . . . . .
C36 C 0.9310(3) 0.1489(2) 0.5806(2) 0.0555(16) Uani 1 1 d . . . . .
H36 H 0.976431 0.135569 0.578072 0.067 Uiso 1 1 calc R U . . .
C37 C 0.8853(3) 0.0542(3) 0.5583(4) 0.078(2) Uani 1 1 d . . . . .
C38 C 0.9403(8) 0.0277(6) 0.5949(8) 0.096(6) Uani 0.543(12) 1 d . U P B 1
H38A H 0.981272 0.050588 0.596841 0.143 Uiso 0.543(12) 1 calc R U P B 1
H38B H 0.923481 0.022723 0.632522 0.143 Uiso 0.543(12) 1 calc R U P B 1
H38C H 0.951835 -0.007513 0.579213 0.143 Uiso 0.543(12) 1 calc R U P B 1
C39 C 0.8203(6) 0.0218(5) 0.5529(8) 0.089(5) Uani 0.543(12) 1 d . U P B 1
H39A H 0.831293 -0.015457 0.542943 0.133 Uiso 0.543(12) 1 calc R U P B 1
H39B H 0.797465 0.022254 0.588459 0.133 Uiso 0.543(12) 1 calc R U P B 1
H39C H 0.789847 0.037545 0.523630 0.133 Uiso 0.543(12) 1 calc R U P B 1
C40 C 0.9152(8) 0.0547(6) 0.4946(7) 0.113(6) Uani 0.543(12) 1 d . U P B 1
H40A H 0.958058 0.075323 0.494832 0.169 Uiso 0.543(12) 1 calc R U P B 1
H40B H 0.923850 0.017582 0.482697 0.169 Uiso 0.543(12) 1 calc R U P B 1
H40C H 0.881300 0.071468 0.468684 0.169 Uiso 0.543(12) 1 calc R U P B 1
C38' C 0.9586(9) 0.0362(7) 0.5564(10) 0.092(7) Uani 0.457(12) 1 d . U P B 2
H38D H 0.984385 0.049386 0.589665 0.138 Uiso 0.457(12) 1 calc R U P B 2
H38E H 0.960418 -0.003334 0.555572 0.138 Uiso 0.457(12) 1 calc R U P B 2
H38F H 0.978875 0.050690 0.522878 0.138 Uiso 0.457(12) 1 calc R U P B 2
C39' C 0.8605(8) 0.0186(6) 0.6145(8) 0.102(7) Uani 0.457(12) 1 d . U P B 2
H39D H 0.888282 0.029639 0.647582 0.153 Uiso 0.457(12) 1 calc R U P B 2
H39E H 0.811976 0.025757 0.620500 0.153 Uiso 0.457(12) 1 calc R U P B 2
H39F H 0.867081 -0.019980 0.607754 0.153 Uiso 0.457(12) 1 calc R U P B 2
C40' C 0.8423(12) 0.0362(10) 0.5100(12) 0.148(10) Uani 0.457(12) 1 d . U P B 2
H40D H 0.795270 0.049256 0.513699 0.222 Uiso 0.457(12) 1 calc R U P B 2
H40E H 0.860728 0.050755 0.475674 0.222 Uiso 0.457(12) 1 calc R U P B 2
H40F H 0.842270 -0.003269 0.508367 0.222 Uiso 0.457(12) 1 calc R U P B 2
C41 C 0.9188(2) 0.3040(2) 0.5918(2) 0.0498(15) Uani 1 1 d . . . . .
C42 C 0.8520(2) 0.2821(2) 0.5949(3) 0.0579(16) Uani 1 1 d . . . . .
C43 C 0.7956(3) 0.3152(3) 0.5944(3) 0.073(2) Uani 1 1 d . . . . .
H43 H 0.751481 0.300053 0.599136 0.087 Uiso 1 1 calc R U . . .
C44 C 0.8021(3) 0.3689(3) 0.5872(3) 0.077(2) Uani 1 1 d . . . . .
H44 H 0.762176 0.390846 0.587350 0.093 Uiso 1 1 calc R U . . .
C45 C 0.8655(3) 0.3932(2) 0.5796(3) 0.0608(17) Uani 1 1 d . . . . .
C46 C 0.9239(3) 0.3589(2) 0.5835(3) 0.0600(17) Uani 1 1 d . . . . .
H46 H 0.968091 0.374298 0.580091 0.072 Uiso 1 1 calc R U . . .
C47 C 0.8717(3) 0.4535(3) 0.5679(3) 0.074(2) Uani 1 1 d . . . . .
C48 C 0.914(4) 0.452(3) 0.512(4) 0.16(4) Uani 0.172(18) 1 d . U P C 1
H48A H 0.951903 0.425873 0.516529 0.245 Uiso 0.172(18) 1 calc R U P C 1
H48B H 0.883510 0.440604 0.480431 0.245 Uiso 0.172(18) 1 calc R U P C 1
H48C H 0.932620 0.487657 0.504448 0.245 Uiso 0.172(18) 1 calc R U P C 1
C49 C 0.815(2) 0.4893(18) 0.568(2) 0.070(14) Uani 0.172(18) 1 d . U P C 1
H49A H 0.829941 0.525953 0.559699 0.104 Uiso 0.172(18) 1 calc R U P C 1
H49B H 0.779950 0.477785 0.539893 0.104 Uiso 0.172(18) 1 calc R U P C 1
H49C H 0.794934 0.488782 0.605063 0.104 Uiso 0.172(18) 1 calc R U P C 1
C50 C 0.927(3) 0.480(2) 0.620(2) 0.12(2) Uani 0.172(18) 1 d . U P C 1
H50A H 0.968756 0.457306 0.622666 0.179 Uiso 0.172(18) 1 calc R U P C 1
H50B H 0.939614 0.516599 0.609928 0.179 Uiso 0.172(18) 1 calc R U P C 1
H50C H 0.904618 0.479439 0.655307 0.179 Uiso 0.172(18) 1 calc R U P C 1
C48' C 0.9353(5) 0.4681(4) 0.5375(6) 0.087(4) Uani 0.828(18) 1 d . U P C 2
H48D H 0.936293 0.507174 0.531290 0.131 Uiso 0.828(18) 1 calc R U P C 2
H48E H 0.976121 0.457279 0.560026 0.131 Uiso 0.828(18) 1 calc R U P C 2
H48F H 0.934682 0.449373 0.501516 0.131 Uiso 0.828(18) 1 calc R U P C 2
C49' C 0.8091(4) 0.4729(4) 0.5290(6) 0.100(4) Uani 0.828(18) 1 d . U P C 2
H49D H 0.766040 0.464418 0.546786 0.150 Uiso 0.828(18) 1 calc R U P C 2
H49E H 0.812207 0.511952 0.523225 0.150 Uiso 0.828(18) 1 calc R U P C 2
H49F H 0.810144 0.454387 0.492967 0.150 Uiso 0.828(18) 1 calc R U P C 2
C50' C 0.8672(7) 0.4843(4) 0.6236(5) 0.112(5) Uani 0.828(18) 1 d . U P C 2
H50D H 0.825285 0.473663 0.641936 0.168 Uiso 0.828(18) 1 calc R U P C 2
H50E H 0.907306 0.475674 0.648028 0.168 Uiso 0.828(18) 1 calc R U P C 2
H50F H 0.866074 0.523232 0.616319 0.168 Uiso 0.828(18) 1 calc R U P C 2
Li1 Li 0.9200(5) 0.2570(6) 0.3515(6) 0.094(4) Uani 1 1 d . U . . .
O51 O 0.8508(2) 0.2576(2) 0.4052(2) 0.1019(16) Uani 1 1 d . U . . .
C52 C 0.8043(6) 0.3006(4) 0.4230(6) 0.188(5) Uani 1 1 d . U . . .
H52A H 0.826181 0.322891 0.453120 0.226 Uiso 1 1 calc R U . . .
H52B H 0.789852 0.324263 0.391364 0.226 Uiso 1 1 calc R U . . .
C53 C 0.7463(4) 0.2700(5) 0.4433(5) 0.144(4) Uani 1 1 d . U . . .
H53A H 0.739003 0.278835 0.482861 0.173 Uiso 1 1 calc R U . . .
H53B H 0.703814 0.278747 0.420959 0.173 Uiso 1 1 calc R U . . .
C54 C 0.7620(5) 0.2172(5) 0.4379(5) 0.177(5) Uani 1 1 d . U . . .
H54A H 0.740619 0.202563 0.402881 0.213 Uiso 1 1 calc R U . . .
H54B H 0.745107 0.196365 0.469701 0.213 Uiso 1 1 calc R U . . .
C55 C 0.8356(5) 0.2138(4) 0.4368(5) 0.153(4) Uani 1 1 d . U . . .
H55A H 0.857209 0.216502 0.474872 0.183 Uiso 1 1 calc R U . . .
H55B H 0.850338 0.179866 0.419215 0.183 Uiso 1 1 calc R U . . .
O61 O 0.8965(4) 0.3038(3) 0.2929(4) 0.194(3) Uani 1 1 d D U . . .
C62 C 0.9411(5) 0.3413(5) 0.2666(6) 0.188(5) Uani 1 1 d D U . . .
H62A H 0.964291 0.364735 0.295069 0.226 Uiso 1 1 calc R U . . .
H62B H 0.976598 0.321693 0.246396 0.226 Uiso 1 1 calc R U . . .
C63 C 0.8999(6) 0.3732(4) 0.2285(5) 0.178(5) Uani 1 1 d D U . . .
H63A H 0.909863 0.364418 0.189391 0.214 Uiso 1 1 calc R U . . .
H63B H 0.908112 0.412138 0.234944 0.214 Uiso 1 1 calc R U . . .
C64 C 0.8281(5) 0.3585(4) 0.2406(5) 0.181(5) Uani 1 1 d D U . . .
H64A H 0.810067 0.382170 0.269836 0.217 Uiso 1 1 calc R U . . .
H64B H 0.797685 0.361023 0.206612 0.217 Uiso 1 1 calc R U . . .
C65 C 0.8336(7) 0.3034(6) 0.2599(7) 0.255(7) Uani 1 1 d D U . . .
H65A H 0.794375 0.293526 0.282726 0.306 Uiso 1 1 calc R U . . .
H65B H 0.835953 0.277949 0.228251 0.306 Uiso 1 1 calc R U . . .
O71 O 0.9283(2) 0.1909(2) 0.3176(2) 0.136(2) Uani 1 1 d D U . . .
C72 C 0.8668(3) 0.1605(4) 0.3031(4) 0.171(4) Uani 1 1 d D U . . .
H72A H 0.826073 0.184344 0.302397 0.205 Uiso 1 1 calc R U . . .
H72B H 0.860258 0.131315 0.330500 0.205 Uiso 1 1 calc R U . . .
C73 C 0.8766(4) 0.1379(3) 0.2476(3) 0.154(4) Uani 1 1 d D U . . .
H73A H 0.857211 0.162138 0.218115 0.185 Uiso 1 1 calc R U . . .
H73B H 0.854314 0.102116 0.243683 0.185 Uiso 1 1 calc R U . . .
C74 C 0.9522(4) 0.1332(3) 0.2441(3) 0.135(3) Uani 1 1 d D U . . .
H74A H 0.968407 0.097657 0.258154 0.161 Uiso 1 1 calc R U . . .
H74B H 0.965859 0.137456 0.205008 0.161 Uiso 1 1 calc R U . . .
C75 C 0.9803(3) 0.1768(3) 0.2791(3) 0.126(3) Uani 1 1 d D U . . .
H75A H 1.022631 0.164713 0.299725 0.151 Uiso 1 1 calc R U . . .
H75B H 0.991556 0.208330 0.255901 0.151 Uiso 1 1 calc R U . . .
O81 O 0.9971(2) 0.2985(2) 0.3855(2) 0.1108(17) Uani 1 1 d . U . . .
C82 C 1.0697(4) 0.2938(4) 0.3733(4) 0.141(3) Uani 1 1 d . U . . .
H82A H 1.075966 0.293396 0.332558 0.169 Uiso 1 1 calc R U . . .
H82B H 1.090111 0.260726 0.390089 0.169 Uiso 1 1 calc R U . . .
C83 C 1.1018(5) 0.3452(5) 0.4006(5) 0.176(4) Uani 1 1 d . U . . .
H83A H 1.146891 0.336582 0.419091 0.211 Uiso 1 1 calc R U . . .
H83B H 1.108690 0.373195 0.371947 0.211 Uiso 1 1 calc R U . . .
C84 C 1.0568(4) 0.3635(3) 0.4395(4) 0.117(3) Uani 1 1 d . U . . .
H84A H 1.053937 0.403350 0.437799 0.140 Uiso 1 1 calc R U . . .
H84B H 1.073954 0.353207 0.477481 0.140 Uiso 1 1 calc R U . . .
C85 C 0.9884(4) 0.3403(4) 0.4284(4) 0.125(3) Uani 1 1 d . U . . .
H85A H 0.955727 0.368324 0.414521 0.149 Uiso 1 1 calc R U . . .
H85B H 0.970759 0.324182 0.462733 0.149 Uiso 1 1 calc R U . . .
B1A B 0.4749(3) 0.2927(3) 0.3749(3) 0.0534(18) Uani 1 1 d . . . . .
B2A B 0.5632(3) 0.2746(3) 0.3407(3) 0.0580(19) Uani 1 1 d . . . . .
H1A H 0.492(2) 0.2683(18) 0.321(2) 0.065(14) Uiso 1 1 d . . . . .
C1A C 0.5524(2) 0.3011(2) 0.4011(2) 0.0528(15) Uani 1 1 d . . . . .
H1'A H 0.562548 0.274019 0.431232 0.063 Uiso 1 1 calc R U . . .
C2A C 0.5755(3) 0.3553(3) 0.4197(3) 0.0612(17) Uani 1 1 d . . . . .
C3A C 0.5423(3) 0.3824(3) 0.4624(3) 0.083(2) Uani 1 1 d . . . . .
H3A H 0.503439 0.366157 0.478077 0.099 Uiso 1 1 calc R U . . .
C4A C 0.5648(5) 0.4322(4) 0.4822(4) 0.116(3) Uani 1 1 d . . . . .
H4A H 0.541743 0.449180 0.511551 0.139 Uiso 1 1 calc R U . . .
C5A C 0.6203(5) 0.4572(4) 0.4597(5) 0.124(4) Uani 1 1 d . . . . .
H5A H 0.636002 0.490961 0.473878 0.149 Uiso 1 1 calc R U . . .
C6A C 0.6528(4) 0.4329(4) 0.4166(5) 0.120(3) Uani 1 1 d . . . . .
H6A H 0.690065 0.450288 0.399783 0.144 Uiso 1 1 calc R U . . .
C7A C 0.6305(3) 0.3830(3) 0.3981(3) 0.079(2) Uani 1 1 d . . . . .
H7A H 0.654203 0.366400 0.368749 0.095 Uiso 1 1 calc R U . . .
C11A C 0.4194(2) 0.2493(2) 0.3950(2) 0.0533(15) Uani 1 1 d . . . . .
C12A C 0.3533(3) 0.2739(2) 0.3881(3) 0.0585(16) Uani 1 1 d . . . . .
C13A C 0.2949(3) 0.2457(3) 0.4013(3) 0.0737(19) Uani 1 1 d . . . . .
H13A H 0.250984 0.261547 0.394522 0.088 Uiso 1 1 calc R U . . .
C14A C 0.3000(3) 0.1952(3) 0.4240(3) 0.088(2) Uani 1 1 d . . . . .
H14A H 0.259137 0.176889 0.432838 0.106 Uiso 1 1 calc R U . . .
C15A C 0.3634(4) 0.1693(3) 0.4348(3) 0.083(2) Uani 1 1 d . . . . .
C16A C 0.4220(3) 0.1989(3) 0.4195(3) 0.0700(18) Uani 1 1 d . . . . .
H16A H 0.465827 0.182987 0.426527 0.084 Uiso 1 1 calc R U . . .
C17A C 0.3649(5) 0.1157(4) 0.4640(6) 0.131(4) Uani 1 1 d . . . . .
C18A C 0.4227(14) 0.0991(9) 0.4706(12) 0.171(10) Uani 0.569(13) 1 d . U P D 1
H18D H 0.422055 0.064210 0.489693 0.256 Uiso 0.569(13) 1 calc R U P D 1
H18E H 0.443046 0.094821 0.434178 0.256 Uiso 0.569(13) 1 calc R U P D 1
H18F H 0.449980 0.124880 0.493233 0.256 Uiso 0.569(13) 1 calc R U P D 1
C19A C 0.3339(8) 0.1231(7) 0.5227(8) 0.133(7) Uani 0.569(13) 1 d . U P D 1
H19D H 0.286814 0.136626 0.518017 0.199 Uiso 0.569(13) 1 calc R U P D 1
H19E H 0.333792 0.088302 0.542088 0.199 Uiso 0.569(13) 1 calc R U P D 1
H19F H 0.361831 0.148971 0.544682 0.199 Uiso 0.569(13) 1 calc R U P D 1
C20A C 0.3147(9) 0.0773(6) 0.4318(8) 0.112(6) Uani 0.569(13) 1 d . U P D 1
H20D H 0.269116 0.093976 0.428391 0.169 Uiso 0.569(13) 1 calc R U P D 1
H20E H 0.331403 0.070426 0.394483 0.169 Uiso 0.569(13) 1 calc R U P D 1
H20F H 0.311703 0.043132 0.452138 0.169 Uiso 0.569(13) 1 calc R U P D 1
C18" C 0.4232(8) 0.0750(7) 0.4218(8) 0.089(7) Uani 0.431(13) 1 d . U P D 2
H18G H 0.462848 0.096968 0.412346 0.134 Uiso 0.431(13) 1 calc R U P D 2
H18H H 0.438876 0.043435 0.443343 0.134 Uiso 0.431(13) 1 calc R U P D 2
H18I H 0.398613 0.063197 0.387450 0.134 Uiso 0.431(13) 1 calc R U P D 2
C19" C 0.4307(10) 0.1126(8) 0.5118(9) 0.096(7) Uani 0.431(13) 1 d . U P D 2
H19G H 0.468179 0.135806 0.500066 0.143 Uiso 0.431(13) 1 calc R U P D 2
H19H H 0.415233 0.124859 0.547991 0.143 Uiso 0.431(13) 1 calc R U P D 2
H19I H 0.447055 0.075288 0.515030 0.143 Uiso 0.431(13) 1 calc R U P D 2
C20" C 0.3125(14) 0.0860(11) 0.4762(15) 0.161(11) Uani 0.431(13) 1 d . U P D 2
H20G H 0.328837 0.053123 0.495244 0.241 Uiso 0.431(13) 1 calc R U P D 2
H20H H 0.282843 0.106189 0.500663 0.241 Uiso 0.431(13) 1 calc R U P D 2
H20I H 0.286529 0.076197 0.441750 0.241 Uiso 0.431(13) 1 calc R U P D 2
C21A C 0.4278(2) 0.3440(2) 0.3598(2) 0.0495(15) Uani 1 1 d . . . . .
C22A C 0.3586(2) 0.3292(2) 0.3684(2) 0.0581(16) Uani 1 1 d . . . . .
C23A C 0.3066(2) 0.3677(3) 0.3634(3) 0.0636(18) Uani 1 1 d . . . . .
H23A H 0.260288 0.357630 0.368529 0.076 Uiso 1 1 calc R U . . .
C24A C 0.3225(3) 0.4200(3) 0.3513(3) 0.0682(19) Uani 1 1 d . . . . .
H24A H 0.286233 0.445551 0.347197 0.082 Uiso 1 1 calc R U . . .
C25A C 0.3899(3) 0.4375(2) 0.3446(2) 0.0543(15) Uani 1 1 d . . . . .
C26A C 0.4409(3) 0.3980(2) 0.3483(2) 0.0528(15) Uani 1 1 d . . . . .
H26A H 0.486974 0.408497 0.342648 0.063 Uiso 1 1 calc R U . . .
C27A C 0.4056(3) 0.4957(2) 0.3336(3) 0.0632(17) Uani 1 1 d . . . . .
C28A C 0.4792(3) 0.5125(3) 0.3534(3) 0.092(2) Uani 1 1 d . . . . .
H28G H 0.486245 0.550748 0.345099 0.138 Uiso 1 1 calc R U . . .
H28H H 0.485253 0.506595 0.393766 0.138 Uiso 1 1 calc R U . . .
H28I H 0.512674 0.490737 0.333967 0.138 Uiso 1 1 calc R U . . .
C29A C 0.3978(4) 0.5091(3) 0.2708(3) 0.113(3) Uani 1 1 d . . . . .
H29G H 0.408421 0.547242 0.264972 0.170 Uiso 1 1 calc R U . . .
H29H H 0.429545 0.486686 0.250165 0.170 Uiso 1 1 calc R U . . .
H29I H 0.350580 0.501715 0.257315 0.170 Uiso 1 1 calc R U . . .
C30A C 0.3566(3) 0.5355(3) 0.3627(4) 0.133(4) Uani 1 1 d . . . . .
H30G H 0.369390 0.572659 0.353995 0.200 Uiso 1 1 calc R U . . .
H30H H 0.309204 0.528788 0.349197 0.200 Uiso 1 1 calc R U . . .
H30I H 0.360396 0.529926 0.403188 0.200 Uiso 1 1 calc R U . . .
C31A C 0.5962(2) 0.2152(2) 0.3381(3) 0.0537(15) Uani 1 1 d . . . . .
C32A C 0.6340(2) 0.2128(2) 0.2885(2) 0.0478(14) Uani 1 1 d . . . . .
C33A C 0.6714(3) 0.1669(3) 0.2768(3) 0.0612(16) Uani 1 1 d . . . . .
H33A H 0.696248 0.165363 0.243564 0.073 Uiso 1 1 calc R U . . .
C34A C 0.6730(3) 0.1237(3) 0.3125(3) 0.0591(16) Uani 1 1 d . . . . .
H34A H 0.697171 0.092091 0.302551 0.071 Uiso 1 1 calc R U . . .
C35A C 0.6400(3) 0.1247(2) 0.3635(3) 0.0596(17) Uani 1 1 d . . . . .
C36A C 0.6014(3) 0.1714(3) 0.3736(3) 0.0621(17) Uani 1 1 d . . . . .
H36A H 0.577198 0.172797 0.407147 0.075 Uiso 1 1 calc R U . . .
C37A C 0.6442(4) 0.0773(3) 0.4039(3) 0.082(2) Uani 1 1 d . . . . .
C38A C 0.6234(16) 0.0923(13) 0.4638(14) 0.057(7) Uani 0.48(3) 1 d . U P E 1
H38G H 0.648565 0.124602 0.476429 0.086 Uiso 0.48(3) 1 calc R U P E 1
H38H H 0.573969 0.099409 0.463619 0.086 Uiso 0.48(3) 1 calc R U P E 1
H38I H 0.634649 0.062281 0.489230 0.086 Uiso 0.48(3) 1 calc R U P E 1
C39A C 0.6111(16) 0.0327(11) 0.3837(10) 0.092(7) Uani 0.48(3) 1 d . U P E 1
H39G H 0.615404 0.003608 0.411316 0.138 Uiso 0.48(3) 1 calc R U P E 1
H39H H 0.562467 0.041088 0.376231 0.138 Uiso 0.48(3) 1 calc R U P E 1
H39I H 0.631653 0.021272 0.349045 0.138 Uiso 0.48(3) 1 calc R U P E 1
C40A C 0.7282(11) 0.0627(11) 0.4087(8) 0.079(7) Uani 0.48(3) 1 d . U P E 1
H40G H 0.753863 0.094042 0.423166 0.118 Uiso 0.48(3) 1 calc R U P E 1
H40H H 0.735959 0.032010 0.433997 0.118 Uiso 0.48(3) 1 calc R U P E 1
H40I H 0.744025 0.053348 0.371613 0.118 Uiso 0.48(3) 1 calc R U P E 1
C38" C 0.6420(16) 0.0957(14) 0.4633(16) 0.087(10) Uani 0.52(3) 1 d . U P E 2
H38J H 0.605964 0.122918 0.466456 0.131 Uiso 0.52(3) 1 calc R U P E 2
H38K H 0.632105 0.064779 0.487162 0.131 Uiso 0.52(3) 1 calc R U P E 2
H38L H 0.686457 0.111261 0.475053 0.131 Uiso 0.52(3) 1 calc R U P E 2
C39" C 0.5729(13) 0.0371(9) 0.3874(10) 0.085(6) Uani 0.52(3) 1 d . U P E 2
H39J H 0.530982 0.058626 0.389955 0.128 Uiso 0.52(3) 1 calc R U P E 2
H39K H 0.575945 0.023169 0.349363 0.128 Uiso 0.52(3) 1 calc R U P E 2
H39L H 0.571665 0.006860 0.413713 0.128 Uiso 0.52(3) 1 calc R U P E 2
C40" C 0.6982(12) 0.0358(11) 0.3970(10) 0.101(7) Uani 0.52(3) 1 d . U P E 2
H40J H 0.698321 0.024664 0.357732 0.151 Uiso 0.52(3) 1 calc R U P E 2
H40K H 0.743140 0.050928 0.408216 0.151 Uiso 0.52(3) 1 calc R U P E 2
H40L H 0.688788 0.004446 0.420325 0.151 Uiso 0.52(3) 1 calc R U P E 2
C41A C 0.5913(2) 0.3025(2) 0.2858(2) 0.0449(14) Uani 1 1 d . . . . .
C42A C 0.6310(2) 0.2636(2) 0.2583(2) 0.0489(15) Uani 1 1 d . . . . .
C43A C 0.6617(3) 0.2771(3) 0.2091(3) 0.0608(16) Uani 1 1 d . . . . .
H43A H 0.687789 0.250822 0.190468 0.073 Uiso 1 1 calc R U . . .
C44A C 0.6548(3) 0.3282(3) 0.1869(3) 0.0711(18) Uani 1 1 d . . . . .
H44A H 0.677685 0.336868 0.153889 0.085 Uiso 1 1 calc R U . . .
C45A C 0.6155(3) 0.3670(3) 0.2117(3) 0.0624(17) Uani 1 1 d . . . . .
C46A C 0.5847(3) 0.3522(2) 0.2614(3) 0.0610(17) Uani 1 1 d . . . . .
H46A H 0.557530 0.378401 0.279118 0.073 Uiso 1 1 calc R U . . .
C47A C 0.6097(4) 0.4235(3) 0.1873(4) 0.087(2) Uani 1 1 d . . . . .
C48A C 0.5715(12) 0.4659(8) 0.2193(9) 0.110(8) Uani 0.450(13) 1 d . U P F 1
H48G H 0.571840 0.500116 0.198884 0.165 Uiso 0.450(13) 1 calc R U P F 1
H48H H 0.523993 0.454163 0.223433 0.165 Uiso 0.450(13) 1 calc R U P F 1
H48I H 0.593996 0.470754 0.256323 0.165 Uiso 0.450(13) 1 calc R U P F 1
C49A C 0.5855(11) 0.4230(7) 0.1231(8) 0.106(7) Uani 0.450(13) 1 d . U P F 1
H49G H 0.611050 0.395273 0.103495 0.158 Uiso 0.450(13) 1 calc R U P F 1
H49H H 0.536279 0.415024 0.119543 0.158 Uiso 0.450(13) 1 calc R U P F 1
H49I H 0.594289 0.458381 0.106567 0.158 Uiso 0.450(13) 1 calc R U P F 1
C50A C 0.6874(8) 0.4507(6) 0.1848(9) 0.097(7) Uani 0.450(13) 1 d . U P F 1
H50G H 0.717352 0.426431 0.164671 0.146 Uiso 0.450(13) 1 calc R U P F 1
H50H H 0.684136 0.485455 0.165418 0.146 Uiso 0.450(13) 1 calc R U P F 1
H50I H 0.706481 0.456195 0.222871 0.146 Uiso 0.450(13) 1 calc R U P F 1
C48" C 0.5301(7) 0.4318(7) 0.1704(8) 0.125(7) Uani 0.550(13) 1 d . U P F 2
H48J H 0.516175 0.405963 0.141090 0.187 Uiso 0.550(13) 1 calc R U P F 2
H48K H 0.502676 0.425856 0.203174 0.187 Uiso 0.550(13) 1 calc R U P F 2
H48L H 0.522597 0.468621 0.156548 0.187 Uiso 0.550(13) 1 calc R U P F 2
C49" C 0.6482(11) 0.4304(7) 0.1338(9) 0.137(8) Uani 0.550(13) 1 d . U P F 2
H49J H 0.633098 0.402625 0.106855 0.206 Uiso 0.550(13) 1 calc R U P F 2
H49K H 0.638574 0.466165 0.118026 0.206 Uiso 0.550(13) 1 calc R U P F 2
H49L H 0.697596 0.426652 0.142166 0.206 Uiso 0.550(13) 1 calc R U P F 2
C50" C 0.6281(9) 0.4632(7) 0.2314(7) 0.111(6) Uani 0.550(13) 1 d . U P F 2
H50J H 0.624455 0.499704 0.215907 0.167 Uiso 0.550(13) 1 calc R U P F 2
H50K H 0.596714 0.459439 0.262005 0.167 Uiso 0.550(13) 1 calc R U P F 2
H50L H 0.675292 0.456688 0.245469 0.167 Uiso 0.550(13) 1 calc R U P F 2
Li1A Li 0.4015(5) 0.2923(5) 0.6353(5) 0.077(3) Uani 1 1 d . U . . .
O51A O 0.4853(2) 0.2838(2) 0.5958(2) 0.1083(17) Uani 1 1 d D U . . .
C52A C 0.5526(3) 0.3062(3) 0.6037(4) 0.119(3) Uani 1 1 d D U . . .
H52C H 0.569664 0.302202 0.643032 0.142 Uiso 1 1 calc R U . . .
H52D H 0.552778 0.344922 0.593681 0.142 Uiso 1 1 calc R U . . .
C53A C 0.5966(3) 0.2736(4) 0.5647(3) 0.101(2) Uani 1 1 d D U . . .
H53C H 0.605860 0.294398 0.530584 0.121 Uiso 1 1 calc R U . . .
H53D H 0.640826 0.263268 0.583535 0.121 Uiso 1 1 calc R U . . .
C54A C 0.5552(4) 0.2262(4) 0.5512(4) 0.142(4) Uani 1 1 d D U . . .
H54C H 0.562763 0.197849 0.579900 0.170 Uiso 1 1 calc R U . . .
H54D H 0.566499 0.211410 0.514381 0.170 Uiso 1 1 calc R U . . .
C55A C 0.4843(5) 0.2457(4) 0.5504(5) 0.178(4) Uani 1 1 d D U . . .
H55C H 0.471545 0.263520 0.514456 0.214 Uiso 1 1 calc R U . . .
H55D H 0.451837 0.215900 0.556745 0.214 Uiso 1 1 calc R U . . .
O61A O 0.4195(3) 0.3468(3) 0.6913(3) 0.068(2) Uani 0.691(10) 1 d D U P G 1
C62A C 0.3645(4) 0.3761(4) 0.7141(4) 0.093(4) Uani 0.691(10) 1 d D U P G 1
H62C H 0.319604 0.363028 0.698754 0.112 Uiso 0.691(10) 1 calc R U P G 1
H62D H 0.368604 0.415162 0.706256 0.112 Uiso 0.691(10) 1 calc R U P G 1
C63A C 0.3732(5) 0.3645(7) 0.7782(5) 0.122(7) Uani 0.691(10) 1 d D U P G 1
H63C H 0.348400 0.390998 0.800760 0.147 Uiso 0.691(10) 1 calc R U P G 1
H63D H 0.358838 0.327414 0.787810 0.147 Uiso 0.691(10) 1 calc R U P G 1
O61" O 0.4147(4) 0.3162(5) 0.7090(5) 0.083(5) Uani 0.309(10) 1 d D U P G 2
C62" C 0.3546(4) 0.3305(7) 0.7389(7) 0.158(13) Uani 0.309(10) 1 d D U P G 2
H62E H 0.340145 0.299838 0.762181 0.190 Uiso 0.309(10) 1 calc R U P G 2
H62F H 0.316147 0.340167 0.712533 0.190 Uiso 0.309(10) 1 calc R U P G 2
C63" C 0.3740(4) 0.3767(6) 0.7741(6) 0.088(12) Uani 0.309(10) 1 d D U P G 2
H63E H 0.350643 0.375293 0.809937 0.106 Uiso 0.309(10) 1 calc R U P G 2
H63F H 0.362056 0.411001 0.754970 0.106 Uiso 0.309(10) 1 calc R U P G 2
C64A C 0.4495(3) 0.3717(3) 0.7836(3) 0.105(2) Uani 1 1 d D U . . .
H64C H 0.462141 0.410363 0.783671 0.126 Uiso 0.691(10) 1 calc R U P G 1
H64D H 0.468837 0.354551 0.818099 0.126 Uiso 0.691(10) 1 calc R U P G 1
H64E H 0.471052 0.407687 0.787896 0.126 Uiso 0.309(10) 1 calc R U P G 2
H64F H 0.460773 0.350112 0.817511 0.126 Uiso 0.309(10) 1 calc R U P G 2
C65A C 0.4731(3) 0.3445(3) 0.7339(3) 0.101(2) Uani 1 1 d D U . . .
H65C H 0.514827 0.362438 0.720794 0.122 Uiso 1 1 calc R U . G 1
H65D H 0.484594 0.306408 0.742670 0.122 Uiso 1 1 calc R U . G 1
O71A O 0.3731(3) 0.2251(2) 0.6630(3) 0.127(2) Uani 1 1 d D U . . .
C72A C 0.3124(5) 0.1944(4) 0.6439(5) 0.173(4) Uani 1 1 d D U . . .
H72C H 0.306496 0.194973 0.602652 0.207 Uiso 1 1 calc R U . . .
H72D H 0.270325 0.208541 0.660321 0.207 Uiso 1 1 calc R U . . .
C73A C 0.3292(5) 0.1389(4) 0.6649(5) 0.172(4) Uani 1 1 d D U . . .
H73C H 0.292370 0.126121 0.688807 0.207 Uiso 0.493(15) 1 calc R U P H 1
H73D H 0.332022 0.113799 0.632987 0.207 Uiso 0.493(15) 1 calc R U P H 1
H73E H 0.287977 0.115588 0.664142 0.207 Uiso 0.507(15) 1 calc R U P H 2
H73F H 0.365046 0.121724 0.642883 0.207 Uiso 0.507(15) 1 calc R U P H 2
C74A C 0.3944(10) 0.1393(7) 0.6970(10) 0.135(8) Uani 0.493(15) 1 d D U P H 1
H74C H 0.386402 0.137971 0.737435 0.162 Uiso 0.493(15) 1 calc R U P H 1
H74D H 0.422274 0.107522 0.687190 0.162 Uiso 0.493(15) 1 calc R U P H 1
C75A C 0.4291(7) 0.1875(6) 0.6837(9) 0.123(8) Uani 0.493(15) 1 d D U P H 1
H75C H 0.462403 0.180974 0.654331 0.148 Uiso 0.493(15) 1 calc R U P H 1
H75D H 0.453944 0.202480 0.717079 0.148 Uiso 0.493(15) 1 calc R U P H 1
C74" C 0.3527(8) 0.1491(5) 0.7183(5) 0.073(5) Uani 0.507(15) 1 d D U P H 2
H74E H 0.390459 0.124053 0.729225 0.088 Uiso 0.507(15) 1 calc R U P H 2
H74F H 0.315248 0.144398 0.744527 0.088 Uiso 0.507(15) 1 calc R U P H 2
C75" C 0.3768(10) 0.2041(6) 0.7194(6) 0.121(7) Uani 0.507(15) 1 d D U P H 2
H75E H 0.424827 0.205438 0.734632 0.146 Uiso 0.507(15) 1 calc R U P H 2
H75F H 0.348108 0.226220 0.743640 0.146 Uiso 0.507(15) 1 calc R U P H 2
O81A O 0.3334(2) 0.3190(2) 0.5831(2) 0.1145(18) Uani 1 1 d D U . . .
C82A C 0.3514(4) 0.3496(5) 0.5349(5) 0.176(4) Uani 1 1 d D U . . .
H82E H 0.357686 0.325928 0.502312 0.212 Uiso 1 1 calc R U . . .
H82F H 0.393829 0.370793 0.542544 0.212 Uiso 1 1 calc R U . . .
C83A C 0.2904(7) 0.3856(5) 0.5258(7) 0.261(7) Uani 1 1 d D U . . .
H83E H 0.289350 0.402608 0.488441 0.313 Uiso 1 1 calc R U . . .
H83F H 0.288659 0.413925 0.554872 0.313 Uiso 1 1 calc R U . . .
C84A C 0.2324(6) 0.3437(5) 0.5311(6) 0.208(5) Uani 1 1 d D U . . .
H84C H 0.187952 0.361244 0.537777 0.249 Uiso 1 1 calc R U . . .
H84D H 0.227486 0.320729 0.497302 0.249 Uiso 1 1 calc R U . . .
C85A C 0.2584(4) 0.3113(5) 0.5816(5) 0.189(5) Uani 1 1 d D U . . .
H85C H 0.238617 0.325154 0.616158 0.226 Uiso 1 1 calc R U . . .
H85D H 0.246377 0.272706 0.577228 0.226 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 1.597(8) . ?
B1 C21 1.618(8) . ?
B1 C11 1.624(8) . ?
B1 B2 1.974(8) . ?
B1 H1 1.38(5) . ?
B2 C1 1.605(7) . ?
B2 C41 1.630(8) . ?
B2 C31 1.633(8) . ?
B2 H1 1.36(5) . ?
C1 C2 1.438(8) . ?
C1 H1' 1.0000 . ?
C2 C3 1.384(8) . ?
C2 C7 1.437(9) . ?
C3 C4 1.425(12) . ?
C3 H3 0.9500 . ?
C4 C5 1.462(14) . ?
C4 H4 0.9500 . ?
C5 C6 1.311(13) . ?
C5 H5 0.9500 . ?
C6 C7 1.344(10) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C11 C16 1.396(7) . ?
C11 C12 1.417(8) . ?
C12 C13 1.409(8) . ?
C12 C22 1.451(8) . ?
C13 C14 1.390(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.371(8) . ?
C14 H14 0.9500 . ?
C15 C16 1.412(8) . ?
C15 C17 1.519(9) . ?
C16 H16 0.9500 . ?
C17 C20 1.505(9) . ?
C17 C18 1.553(8) . ?
C17 C19 1.570(8) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C26 1.403(8) . ?
C21 C22 1.416(8) . ?
C22 C23 1.401(8) . ?
C23 C24 1.365(9) . ?
C23 H23 0.9500 . ?
C24 C25 1.367(9) . ?
C24 H24 0.9500 . ?
C25 C26 1.407(8) . ?
C25 C27 1.524(9) . ?
C26 H26 0.9500 . ?
C27 C28 1.517(12) . ?
C27 C30 1.539(14) . ?
C27 C29' 1.53(3) . ?
C27 C29 1.542(13) . ?
C27 C30' 1.47(6) . ?
C27 C28' 1.63(4) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C28' H28D 0.9800 . ?
C28' H28E 0.9800 . ?
C28' H28F 0.9800 . ?
C29' H29D 0.9800 . ?
C29' H29E 0.9800 . ?
C29' H29F 0.9800 . ?
C30' H30D 0.9800 . ?
C30' H30E 0.9800 . ?
C30' H30F 0.9800 . ?
C31 C36 1.362(7) . ?
C31 C32 1.433(7) . ?
C32 C33 1.398(7) . ?
C32 C42 1.449(7) . ?
C33 C34 1.374(8) . ?
C33 H33 0.9500 . ?
C34 C35 1.385(7) . ?
C34 H34 0.9500 . ?
C35 C36 1.428(7) . ?
C35 C37 1.500(8) . ?
C36 H36 0.9500 . ?
C37 C40' 1.47(2) . ?
C37 C39 1.499(13) . ?
C37 C38' 1.500(18) . ?
C37 C38 1.508(16) . ?
C37 C40 1.656(16) . ?
C37 C39' 1.697(18) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C38' H38D 0.9800 . ?
C38' H38E 0.9800 . ?
C38' H38F 0.9800 . ?
C39' H39D 0.9800 . ?
C39' H39E 0.9800 . ?
C39' H39F 0.9800 . ?
C40' H40D 0.9800 . ?
C40' H40E 0.9800 . ?
C40' H40F 0.9800 . ?
C41 C46 1.380(7) . ?
C41 C42 1.415(7) . ?
C42 C43 1.370(7) . ?
C43 C44 1.350(8) . ?
C43 H43 0.9500 . ?
C44 C45 1.394(7) . ?
C44 H44 0.9500 . ?
C45 C46 1.421(7) . ?
C45 C47 1.526(8) . ?
C46 H46 0.9500 . ?
C47 C49 1.42(4) . ?
C47 C48' 1.508(11) . ?
C47 C50' 1.544(12) . ?
C47 C48 1.61(8) . ?
C47 C49' 1.579(11) . ?
C47 C50 1.73(5) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C48' H48D 0.9800 . ?
C48' H48E 0.9800 . ?
C48' H48F 0.9800 . ?
C49' H49D 0.9800 . ?
C49' H49E 0.9800 . ?
C49' H49F 0.9800 . ?
C50' H50D 0.9800 . ?
C50' H50E 0.9800 . ?
C50' H50F 0.9800 . ?
Li1 O71 1.840(15) . ?
Li1 O61 1.862(14) . ?
Li1 O51 1.904(13) . ?
Li1 O81 1.969(13) . ?
O51 C55 1.364(10) . ?
O51 C52 1.475(11) . ?
C52 C53 1.462(12) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.351(12) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.439(11) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
O61 C65 1.429(10) . ?
O61 C62 1.438(9) . ?
C62 C63 1.428(10) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.487(10) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C65 1.443(10) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
O71 C75 1.444(5) . ?
O71 C72 1.444(5) . ?
C72 C73 1.463(5) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C74 1.485(8) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 C75 1.462(5) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
O81 C82 1.463(8) . ?
O81 C85 1.472(8) . ?
C82 C83 1.551(11) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 C84 1.384(11) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 C85 1.467(9) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
B1A C21A 1.601(8) . ?
B1A C11A 1.615(8) . ?
B1A C1A 1.625(7) . ?
B1A B2A 1.990(8) . ?
B1A H1A 1.48(5) . ?
B2A C41A 1.602(9) . ?
B2A C31A 1.609(8) . ?
B2A C1A 1.613(9) . ?
B2A H1A 1.45(4) . ?
C1A C2A 1.479(7) . ?
C1A H1'A 1.0000 . ?
C2A C7A 1.393(8) . ?
C2A C3A 1.403(8) . ?
C3A C4A 1.387(10) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.376(11) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.374(12) . ?
C5A H5A 0.9500 . ?
C6A C7A 1.379(10) . ?
C6A H6A 0.9500 . ?
C7A H7A 0.9500 . ?
C11A C16A 1.379(8) . ?
C11A C12A 1.428(7) . ?
C12A C13A 1.384(7) . ?
C12A C22A 1.456(8) . ?
C13A C14A 1.366(8) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.407(8) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.419(8) . ?
C15A C17A 1.500(10) . ?
C16A H16A 0.9500 . ?
C17A C18A 1.20(2) . ?
C17A C20" 1.30(3) . ?
C17A C20A 1.549(19) . ?
C17A C19A 1.566(19) . ?
C17A C19" 1.685(19) . ?
C17A C18" 1.85(2) . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 0.9800 . ?
C19A H19D 0.9800 . ?
C19A H19E 0.9800 . ?
C19A H19F 0.9800 . ?
C20A H20D 0.9800 . ?
C20A H20E 0.9800 . ?
C20A H20F 0.9800 . ?
C18" H18G 0.9800 . ?
C18" H18H 0.9800 . ?
C18" H18I 0.9800 . ?
C19" H19G 0.9800 . ?
C19" H19H 0.9800 . ?
C19" H19I 0.9800 . ?
C20" H20G 0.9800 . ?
C20" H20H 0.9800 . ?
C20" H20I 0.9800 . ?
C21A C26A 1.391(7) . ?
C21A C22A 1.422(7) . ?
C22A C23A 1.394(7) . ?
C23A C24A 1.367(7) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.399(7) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.397(7) . ?
C25A C27A 1.501(8) . ?
C26A H26A 0.9500 . ?
C27A C29A 1.543(9) . ?
C27A C28A 1.549(7) . ?
C27A C30A 1.558(8) . ?
C28A H28G 0.9800 . ?
C28A H28H 0.9800 . ?
C28A H28I 0.9800 . ?
C29A H29G 0.9800 . ?
C29A H29H 0.9800 . ?
C29A H29I 0.9800 . ?
C30A H30G 0.9800 . ?
C30A H30H 0.9800 . ?
C30A H30I 0.9800 . ?
C31A C36A 1.382(8) . ?
C31A C32A 1.425(7) . ?
C32A C33A 1.387(7) . ?
C32A C42A 1.453(7) . ?
C33A C34A 1.371(8) . ?
C33A H33A 0.9500 . ?
C34A C35A 1.405(8) . ?
C34A H34A 0.9500 . ?
C35A C36A 1.406(7) . ?
C35A C37A 1.523(9) . ?
C36A H36A 0.9500 . ?
C37A C39A 1.36(2) . ?
C37A C40" 1.488(18) . ?
C37A C38" 1.50(4) . ?
C37A C38A 1.55(4) . ?
C37A C40A 1.68(2) . ?
C37A C39" 1.74(2) . ?
C38A H38G 0.9800 . ?
C38A H38H 0.9800 . ?
C38A H38I 0.9800 . ?
C39A H39G 0.9800 . ?
C39A H39H 0.9800 . ?
C39A H39I 0.9800 . ?
C40A H40G 0.9800 . ?
C40A H40H 0.9800 . ?
C40A H40I 0.9800 . ?
C38" H38J 0.9800 . ?
C38" H38K 0.9800 . ?
C38" H38L 0.9800 . ?
C39" H39J 0.9800 . ?
C39" H39K 0.9800 . ?
C39" H39L 0.9800 . ?
C40" H40J 0.9800 . ?
C40" H40K 0.9800 . ?
C40" H40L 0.9800 . ?
C41A C46A 1.369(7) . ?
C41A C42A 1.415(7) . ?
C42A C43A 1.387(8) . ?
C43A C44A 1.377(8) . ?
C43A H43A 0.9500 . ?
C44A C45A 1.381(8) . ?
C44A H44A 0.9500 . ?
C45A C46A 1.405(8) . ?
C45A C47A 1.520(9) . ?
C46A H46A 0.9500 . ?
C47A C50" 1.475(16) . ?
C47A C48A 1.514(18) . ?
C47A C49" 1.523(17) . ?
C47A C49A 1.592(18) . ?
C47A C48" 1.601(15) . ?
C47A C50A 1.661(17) . ?
C48A H48G 0.9800 . ?
C48A H48H 0.9800 . ?
C48A H48I 0.9800 . ?
C49A H49G 0.9800 . ?
C49A H49H 0.9800 . ?
C49A H49I 0.9800 . ?
C50A H50G 0.9800 . ?
C50A H50H 0.9800 . ?
C50A H50I 0.9800 . ?
C48" H48J 0.9800 . ?
C48" H48K 0.9800 . ?
C48" H48L 0.9800 . ?
C49" H49J 0.9800 . ?
C49" H49K 0.9800 . ?
C49" H49L 0.9800 . ?
C50" H50J 0.9800 . ?
C50" H50K 0.9800 . ?
C50" H50L 0.9800 . ?
Li1A O61" 1.869(15) . ?
Li1A O71A 1.884(12) . ?
Li1A O81A 1.904(12) . ?
Li1A O61A 1.925(13) . ?
Li1A O51A 1.937(11) . ?
O51A C52A 1.430(7) . ?
O51A C55A 1.439(8) . ?
C52A C53A 1.527(8) . ?
C52A H52C 0.9900 . ?
C52A H52D 0.9900 . ?
C53A C54A 1.452(8) . ?
C53A H53C 0.9900 . ?
C53A H53D 0.9900 . ?
C54A C55A 1.464(9) . ?
C54A H54C 0.9900 . ?
C54A H54D 0.9900 . ?
C55A H55C 0.9900 . ?
C55A H55D 0.9900 . ?
O61A C62A 1.423(8) . ?
O61A C65A 1.429(7) . ?
C62A C63A 1.566(11) . ?
C62A H62C 0.9900 . ?
C62A H62D 0.9900 . ?
C63A C64A 1.499(10) . ?
C63A H63C 0.9900 . ?
C63A H63D 0.9900 . ?
O61" C65A 1.444(5) . ?
O61" C62" 1.444(5) . ?
C62" C63" 1.462(5) . ?
C62" H62E 0.9900 . ?
C62" H62F 0.9900 . ?
C63" C64A 1.484(8) . ?
C63" H63E 0.9900 . ?
C63" H63F 0.9900 . ?
C64A C65A 1.461(5) . ?
C64A H64C 0.9900 . ?
C64A H64D 0.9900 . ?
C64A H64E 0.9900 . ?
C64A H64F 0.9900 . ?
C65A H65C 0.9900 . ?
C65A H65D 0.9900 . ?
O71A C75" 1.448(11) . ?
O71A C72A 1.464(8) . ?
O71A C75A 1.505(11) . ?
C72A C73A 1.497(9) . ?
C72A H72C 0.9900 . ?
C72A H72D 0.9900 . ?
C73A C74" 1.363(11) . ?
C73A C74A 1.457(13) . ?
C73A H73C 0.9900 . ?
C73A H73D 0.9900 . ?
C73A H73E 0.9900 . ?
C73A H73F 0.9900 . ?
C74A C75A 1.416(12) . ?
C74A H74C 0.9900 . ?
C74A H74D 0.9900 . ?
C75A H75C 0.9900 . ?
C75A H75D 0.9900 . ?
C74" C75" 1.443(12) . ?
C74" H74E 0.9900 . ?
C74" H74F 0.9900 . ?
C75" H75E 0.9900 . ?
C75" H75F 0.9900 . ?
O81A C82A 1.437(9) . ?
O81A C85A 1.474(8) . ?
C82A C83A 1.494(10) . ?
C82A H82E 0.9900 . ?
C82A H82F 0.9900 . ?
C83A C84A 1.546(11) . ?
C83A H83E 0.9900 . ?
C83A H83F 0.9900 . ?
C84A C85A 1.520(10) . ?
C84A H84C 0.9900 . ?
C84A H84D 0.9900 . ?
C85A H85C 0.9900 . ?
C85A H85D 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
C1 B1 C21 122.6(5) . . ?
C1 B1 C11 127.1(5) . . ?
C21 B1 C11 100.2(4) . . ?
C1 B1 B2 52.1(3) . . ?
C21 B1 B2 126.0(4) . . ?
C11 B1 B2 125.1(4) . . ?
C1 B1 H1 95(2) . . ?
C21 B1 H1 104(2) . . ?
C11 B1 H1 103(2) . . ?
B2 B1 H1 43(2) . . ?
C1 B2 C41 125.3(5) . . ?
C1 B2 C31 123.9(5) . . ?
C41 B2 C31 101.0(4) . . ?
C1 B2 B1 51.7(3) . . ?
C41 B2 B1 125.6(5) . . ?
C31 B2 B1 124.8(5) . . ?
C1 B2 H1 96(2) . . ?
C41 B2 H1 101(2) . . ?
C31 B2 H1 105(2) . . ?
B1 B2 H1 44(2) . . ?
C2 C1 B1 124.5(5) . . ?
C2 C1 B2 119.8(5) . . ?
B1 C1 B2 76.1(4) . . ?
C2 C1 H1' 110.7 . . ?
B1 C1 H1' 110.7 . . ?
B2 C1 H1' 110.7 . . ?
C3 C2 C7 112.3(7) . . ?
C3 C2 C1 127.3(7) . . ?
C7 C2 C1 120.3(6) . . ?
C2 C3 C4 121.6(9) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 H3 119.2 . . ?
C3 C4 C5 119.1(9) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
C6 C5 C4 120.0(12) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C6 C7 118.3(12) . . ?
C5 C6 H6 120.9 . . ?
C7 C6 H6 120.9 . . ?
C6 C7 C2 128.7(9) . . ?
C6 C7 H7 115.7 . . ?
C2 C7 H7 115.7 . . ?
C16 C11 C12 117.1(5) . . ?
C16 C11 B1 134.7(6) . . ?
C12 C11 B1 108.1(5) . . ?
C13 C12 C11 120.9(6) . . ?
C13 C12 C22 127.1(6) . . ?
C11 C12 C22 111.9(6) . . ?
C14 C13 C12 118.2(6) . . ?
C14 C13 H13 120.9 . . ?
C12 C13 H13 120.9 . . ?
C15 C14 C13 123.8(6) . . ?
C15 C14 H14 118.1 . . ?
C13 C14 H14 118.1 . . ?
C14 C15 C16 116.5(6) . . ?
C14 C15 C17 124.0(6) . . ?
C16 C15 C17 119.5(6) . . ?
C11 C16 C15 123.4(6) . . ?
C11 C16 H16 118.3 . . ?
C15 C16 H16 118.3 . . ?
C20 C17 C15 111.9(6) . . ?
C20 C17 C18 111.2(6) . . ?
C15 C17 C18 108.6(5) . . ?
C20 C17 C19 107.5(6) . . ?
C15 C17 C19 111.1(6) . . ?
C18 C17 C19 106.4(5) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C26 C21 C22 118.3(6) . . ?
C26 C21 B1 132.7(6) . . ?
C22 C21 B1 108.8(5) . . ?
C23 C22 C21 119.0(6) . . ?
C23 C22 C12 129.9(6) . . ?
C21 C22 C12 111.0(5) . . ?
C24 C23 C22 119.9(7) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C23 C24 C25 123.7(7) . . ?
C23 C24 H24 118.1 . . ?
C25 C24 H24 118.1 . . ?
C24 C25 C26 116.8(6) . . ?
C24 C25 C27 121.7(7) . . ?
C26 C25 C27 121.4(7) . . ?
C21 C26 C25 122.1(6) . . ?
C21 C26 H26 119.0 . . ?
C25 C26 H26 119.0 . . ?
C28 C27 C25 110.1(7) . . ?
C28 C27 C30 106.5(9) . . ?
C25 C27 C30 110.2(7) . . ?
C25 C27 C29' 106.9(14) . . ?
C28 C27 C29 107.4(9) . . ?
C25 C27 C29 113.2(8) . . ?
C30 C27 C29 109.1(10) . . ?
C25 C27 C30' 114(2) . . ?
C29' C27 C30' 117(3) . . ?
C25 C27 C28' 104.7(13) . . ?
C29' C27 C28' 105.6(17) . . ?
C30' C27 C28' 107(3) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C27 C28' H28D 109.5 . . ?
C27 C28' H28E 109.5 . . ?
H28D C28' H28E 109.5 . . ?
C27 C28' H28F 109.5 . . ?
H28D C28' H28F 109.5 . . ?
H28E C28' H28F 109.5 . . ?
C27 C29' H29D 109.5 . . ?
C27 C29' H29E 109.5 . . ?
H29D C29' H29E 109.5 . . ?
C27 C29' H29F 109.5 . . ?
H29D C29' H29F 109.5 . . ?
H29E C29' H29F 109.5 . . ?
C27 C30' H30D 109.5 . . ?
C27 C30' H30E 109.5 . . ?
H30D C30' H30E 109.5 . . ?
C27 C30' H30F 109.5 . . ?
H30D C30' H30F 109.5 . . ?
H30E C30' H30F 109.5 . . ?
C36 C31 C32 119.7(5) . . ?
C36 C31 B2 133.6(5) . . ?
C32 C31 B2 106.2(5) . . ?
C33 C32 C31 117.7(5) . . ?
C33 C32 C42 128.7(5) . . ?
C31 C32 C42 113.1(5) . . ?
C34 C33 C32 121.2(5) . . ?
C34 C33 H33 119.4 . . ?
C32 C33 H33 119.4 . . ?
C33 C34 C35 122.3(5) . . ?
C33 C34 H34 118.9 . . ?
C35 C34 H34 118.9 . . ?
C34 C35 C36 116.5(5) . . ?
C34 C35 C37 121.3(5) . . ?
C36 C35 C37 122.0(5) . . ?
C31 C36 C35 122.5(5) . . ?
C31 C36 H36 118.8 . . ?
C35 C36 H36 118.8 . . ?
C40' C37 C38' 113.5(14) . . ?
C40' C37 C35 113.8(11) . . ?
C39 C37 C35 114.3(7) . . ?
C38' C37 C35 115.5(8) . . ?
C39 C37 C38 113.2(10) . . ?
C35 C37 C38 112.1(8) . . ?
C39 C37 C40 104.7(10) . . ?
C35 C37 C40 105.8(7) . . ?
C38 C37 C40 105.7(10) . . ?
C40' C37 C39' 107.3(14) . . ?
C38' C37 C39' 99.9(11) . . ?
C35 C37 C39' 105.1(8) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C37 C38' H38D 109.5 . . ?
C37 C38' H38E 109.5 . . ?
H38D C38' H38E 109.5 . . ?
C37 C38' H38F 109.5 . . ?
H38D C38' H38F 109.5 . . ?
H38E C38' H38F 109.5 . . ?
C37 C39' H39D 109.5 . . ?
C37 C39' H39E 109.5 . . ?
H39D C39' H39E 109.5 . . ?
C37 C39' H39F 109.5 . . ?
H39D C39' H39F 109.5 . . ?
H39E C39' H39F 109.5 . . ?
C37 C40' H40D 109.5 . . ?
C37 C40' H40E 109.5 . . ?
H40D C40' H40E 109.5 . . ?
C37 C40' H40F 109.5 . . ?
H40D C40' H40F 109.5 . . ?
H40E C40' H40F 109.5 . . ?
C46 C41 C42 117.1(5) . . ?
C46 C41 B2 134.4(5) . . ?
C42 C41 B2 108.2(5) . . ?
C43 C42 C41 120.7(6) . . ?
C43 C42 C32 128.1(5) . . ?
C41 C42 C32 111.0(5) . . ?
C44 C43 C42 120.7(6) . . ?
C44 C43 H43 119.6 . . ?
C42 C43 H43 119.6 . . ?
C43 C44 C45 122.1(5) . . ?
C43 C44 H44 118.9 . . ?
C45 C44 H44 118.9 . . ?
C44 C45 C46 116.4(5) . . ?
C44 C45 C47 121.7(5) . . ?
C46 C45 C47 121.9(5) . . ?
C41 C46 C45 122.6(5) . . ?
C41 C46 H46 118.7 . . ?
C45 C46 H46 118.7 . . ?
C49 C47 C45 122.8(18) . . ?
C48' C47 C45 113.4(6) . . ?
C48' C47 C50' 112.2(8) . . ?
C45 C47 C50' 108.5(6) . . ?
C49 C47 C48 117(4) . . ?
C45 C47 C48 100(3) . . ?
C48' C47 C49' 105.8(8) . . ?
C45 C47 C49' 109.9(6) . . ?
C50' C47 C49' 106.8(7) . . ?
C49 C47 C50 103(3) . . ?
C45 C47 C50 106.6(18) . . ?
C48 C47 C50 106(3) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C47 C48' H48D 109.5 . . ?
C47 C48' H48E 109.5 . . ?
H48D C48' H48E 109.5 . . ?
C47 C48' H48F 109.5 . . ?
H48D C48' H48F 109.5 . . ?
H48E C48' H48F 109.5 . . ?
C47 C49' H49D 109.5 . . ?
C47 C49' H49E 109.5 . . ?
H49D C49' H49E 109.5 . . ?
C47 C49' H49F 109.5 . . ?
H49D C49' H49F 109.5 . . ?
H49E C49' H49F 109.5 . . ?
C47 C50' H50D 109.5 . . ?
C47 C50' H50E 109.5 . . ?
H50D C50' H50E 109.5 . . ?
C47 C50' H50F 109.5 . . ?
H50D C50' H50F 109.5 . . ?
H50E C50' H50F 109.5 . . ?
O71 Li1 O61 104.2(8) . . ?
O71 Li1 O51 112.5(7) . . ?
O61 Li1 O51 110.3(7) . . ?
O71 Li1 O81 124.6(6) . . ?
O61 Li1 O81 98.4(6) . . ?
O51 Li1 O81 105.4(7) . . ?
C55 O51 C52 105.3(7) . . ?
C55 O51 Li1 123.2(7) . . ?
C52 O51 Li1 131.6(7) . . ?
C53 C52 O51 102.4(8) . . ?
C53 C52 H52A 111.3 . . ?
O51 C52 H52A 111.3 . . ?
C53 C52 H52B 111.3 . . ?
O51 C52 H52B 111.3 . . ?
H52A C52 H52B 109.2 . . ?
C54 C53 C52 106.8(9) . . ?
C54 C53 H53A 110.4 . . ?
C52 C53 H53A 110.4 . . ?
C54 C53 H53B 110.4 . . ?
C52 C53 H53B 110.4 . . ?
H53A C53 H53B 108.6 . . ?
C53 C54 C55 106.8(10) . . ?
C53 C54 H54A 110.4 . . ?
C55 C54 H54A 110.4 . . ?
C53 C54 H54B 110.4 . . ?
C55 C54 H54B 110.4 . . ?
H54A C54 H54B 108.6 . . ?
O51 C55 C54 101.7(9) . . ?
O51 C55 H55A 111.4 . . ?
C54 C55 H55A 111.4 . . ?
O51 C55 H55B 111.4 . . ?
C54 C55 H55B 111.4 . . ?
H55A C55 H55B 109.3 . . ?
C65 O61 C62 106.4(9) . . ?
C65 O61 Li1 126.2(8) . . ?
C62 O61 Li1 126.9(7) . . ?
C63 C62 O61 107.7(8) . . ?
C63 C62 H62A 110.2 . . ?
O61 C62 H62A 110.2 . . ?
C63 C62 H62B 110.2 . . ?
O61 C62 H62B 110.2 . . ?
H62A C62 H62B 108.5 . . ?
C62 C63 C64 104.3(8) . . ?
C62 C63 H63A 110.9 . . ?
C64 C63 H63A 110.9 . . ?
C62 C63 H63B 110.9 . . ?
C64 C63 H63B 110.9 . . ?
H63A C63 H63B 108.9 . . ?
C65 C64 C63 103.7(9) . . ?
C65 C64 H64A 111.0 . . ?
C63 C64 H64A 111.0 . . ?
C65 C64 H64B 111.0 . . ?
C63 C64 H64B 111.0 . . ?
H64A C64 H64B 109.0 . . ?
O61 C65 C64 102.8(9) . . ?
O61 C65 H65A 111.2 . . ?
C64 C65 H65A 111.2 . . ?
O61 C65 H65B 111.2 . . ?
C64 C65 H65B 111.2 . . ?
H65A C65 H65B 109.1 . . ?
C75 O71 C72 108.5(5) . . ?
C75 O71 Li1 125.1(6) . . ?
C72 O71 Li1 118.9(5) . . ?
O71 C72 C73 106.3(4) . . ?
O71 C72 H72A 110.5 . . ?
C73 C72 H72A 110.5 . . ?
O71 C72 H72B 110.5 . . ?
C73 C72 H72B 110.5 . . ?
H72A C72 H72B 108.7 . . ?
C72 C73 C74 104.5(3) . . ?
C72 C73 H73A 110.9 . . ?
C74 C73 H73A 110.9 . . ?
C72 C73 H73B 110.9 . . ?
C74 C73 H73B 110.9 . . ?
H73A C73 H73B 108.9 . . ?
C75 C74 C73 104.9(3) . . ?
C75 C74 H74A 110.8 . . ?
C73 C74 H74A 110.8 . . ?
C75 C74 H74B 110.8 . . ?
C73 C74 H74B 110.8 . . ?
H74A C74 H74B 108.8 . . ?
O71 C75 C74 106.9(4) . . ?
O71 C75 H75A 110.3 . . ?
C74 C75 H75A 110.3 . . ?
O71 C75 H75B 110.3 . . ?
C74 C75 H75B 110.3 . . ?
H75A C75 H75B 108.6 . . ?
C82 O81 C85 109.7(6) . . ?
C82 O81 Li1 127.1(7) . . ?
C85 O81 Li1 123.2(6) . . ?
O81 C82 C83 103.1(7) . . ?
O81 C82 H82A 111.1 . . ?
C83 C82 H82A 111.1 . . ?
O81 C82 H82B 111.1 . . ?
C83 C82 H82B 111.1 . . ?
H82A C82 H82B 109.1 . . ?
C84 C83 C82 107.2(8) . . ?
C84 C83 H83A 110.3 . . ?
C82 C83 H83A 110.3 . . ?
C84 C83 H83B 110.3 . . ?
C82 C83 H83B 110.3 . . ?
H83A C83 H83B 108.5 . . ?
C83 C84 C85 110.3(8) . . ?
C83 C84 H84A 109.6 . . ?
C85 C84 H84A 109.6 . . ?
C83 C84 H84B 109.6 . . ?
C85 C84 H84B 109.6 . . ?
H84A C84 H84B 108.1 . . ?
C84 C85 O81 105.8(6) . . ?
C84 C85 H85A 110.6 . . ?
O81 C85 H85A 110.6 . . ?
C84 C85 H85B 110.6 . . ?
O81 C85 H85B 110.6 . . ?
H85A C85 H85B 108.7 . . ?
C21A B1A C11A 102.3(4) . . ?
C21A B1A C1A 119.9(5) . . ?
C11A B1A C1A 126.5(5) . . ?
C21A B1A B2A 125.7(5) . . ?
C11A B1A B2A 125.2(5) . . ?
C1A B1A B2A 51.8(3) . . ?
C21A B1A H1A 106.2(18) . . ?
C11A B1A H1A 99.9(17) . . ?
C1A B1A H1A 98.3(17) . . ?
B2A B1A H1A 46.5(16) . . ?
C41A B2A C31A 102.2(5) . . ?
C41A B2A C1A 128.6(5) . . ?
C31A B2A C1A 118.4(5) . . ?
C41A B2A B1A 125.0(4) . . ?
C31A B2A B1A 125.2(5) . . ?
C1A B2A B1A 52.3(3) . . ?
C41A B2A H1A 98(2) . . ?
C31A B2A H1A 105.4(18) . . ?
C1A B2A H1A 100(2) . . ?
B1A B2A H1A 48(2) . . ?
C2A C1A B2A 126.2(5) . . ?
C2A C1A B1A 120.0(4) . . ?
B2A C1A B1A 75.8(4) . . ?
C2A C1A H1'A 110.2 . . ?
B2A C1A H1'A 110.2 . . ?
B1A C1A H1'A 110.2 . . ?
C7A C2A C3A 115.1(6) . . ?
C7A C2A C1A 124.3(6) . . ?
C3A C2A C1A 120.7(6) . . ?
C4A C3A C2A 121.7(7) . . ?
C4A C3A H3A 119.1 . . ?
C2A C3A H3A 119.1 . . ?
C5A C4A C3A 120.6(9) . . ?
C5A C4A H4A 119.7 . . ?
C3A C4A H4A 119.7 . . ?
C4A C5A C6A 119.5(9) . . ?
C4A C5A H5A 120.2 . . ?
C6A C5A H5A 120.2 . . ?
C5A C6A C7A 119.1(9) . . ?
C5A C6A H6A 120.4 . . ?
C7A C6A H6A 120.4 . . ?
C6A C7A C2A 123.9(8) . . ?
C6A C7A H7A 118.1 . . ?
C2A C7A H7A 118.1 . . ?
C16A C11A C12A 116.9(5) . . ?
C16A C11A B1A 135.9(5) . . ?
C12A C11A B1A 107.0(5) . . ?
C13A C12A C11A 120.3(6) . . ?
C13A C12A C22A 128.3(5) . . ?
C11A C12A C22A 111.4(5) . . ?
C14A C13A C12A 120.4(6) . . ?
C14A C13A H13A 119.8 . . ?
C12A C13A H13A 119.8 . . ?
C13A C14A C15A 122.7(6) . . ?
C13A C14A H14A 118.6 . . ?
C15A C14A H14A 118.6 . . ?
C14A C15A C16A 115.2(6) . . ?
C14A C15A C17A 119.3(7) . . ?
C16A C15A C17A 125.3(7) . . ?
C11A C16A C15A 124.3(6) . . ?
C11A C16A H16A 117.9 . . ?
C15A C16A H16A 117.9 . . ?
C18A C17A C15A 111.3(13) . . ?
C20" C17A C15A 127.3(14) . . ?
C18A C17A C20A 115.1(17) . . ?
C15A C17A C20A 108.2(11) . . ?
C18A C17A C19A 108.5(18) . . ?
C15A C17A C19A 108.4(11) . . ?
C20A C17A C19A 105.0(11) . . ?
C20" C17A C19" 113.7(18) . . ?
C15A C17A C19" 110.9(9) . . ?
C20" C17A C18" 108.6(19) . . ?
C15A C17A C18" 103.1(9) . . ?
C19" C17A C18" 83.0(12) . . ?
C17A C18A H18D 109.5 . . ?
C17A C18A H18E 109.5 . . ?
H18D C18A H18E 109.5 . . ?
C17A C18A H18F 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C17A C19A H19D 109.5 . . ?
C17A C19A H19E 109.5 . . ?
H19D C19A H19E 109.5 . . ?
C17A C19A H19F 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
C17A C20A H20D 109.5 . . ?
C17A C20A H20E 109.5 . . ?
H20D C20A H20E 109.5 . . ?
C17A C20A H20F 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
C17A C18" H18G 109.5 . . ?
C17A C18" H18H 109.5 . . ?
H18G C18" H18H 109.5 . . ?
C17A C18" H18I 109.5 . . ?
H18G C18" H18I 109.5 . . ?
H18H C18" H18I 109.5 . . ?
C17A C19" H19G 109.5 . . ?
C17A C19" H19H 109.5 . . ?
H19G C19" H19H 109.5 . . ?
C17A C19" H19I 109.5 . . ?
H19G C19" H19I 109.5 . . ?
H19H C19" H19I 109.5 . . ?
C17A C20" H20G 109.5 . . ?
C17A C20" H20H 109.5 . . ?
H20G C20" H20H 109.5 . . ?
C17A C20" H20I 109.5 . . ?
H20G C20" H20I 109.5 . . ?
H20H C20" H20I 109.5 . . ?
C26A C21A C22A 117.4(5) . . ?
C26A C21A B1A 134.5(5) . . ?
C22A C21A B1A 107.5(5) . . ?
C23A C22A C21A 120.1(5) . . ?
C23A C22A C12A 127.7(5) . . ?
C21A C22A C12A 111.8(5) . . ?
C24A C23A C22A 119.8(5) . . ?
C24A C23A H23A 120.1 . . ?
C22A C23A H23A 120.1 . . ?
C23A C24A C25A 122.7(5) . . ?
C23A C24A H24A 118.7 . . ?
C25A C24A H24A 118.7 . . ?
C26A C25A C24A 116.5(5) . . ?
C26A C25A C27A 122.3(5) . . ?
C24A C25A C27A 121.2(5) . . ?
C21A C26A C25A 123.4(5) . . ?
C21A C26A H26A 118.3 . . ?
C25A C26A H26A 118.3 . . ?
C25A C27A C29A 111.4(5) . . ?
C25A C27A C28A 113.5(5) . . ?
C29A C27A C28A 107.0(5) . . ?
C25A C27A C30A 113.3(5) . . ?
C29A C27A C30A 105.4(6) . . ?
C28A C27A C30A 105.7(5) . . ?
C27A C28A H28G 109.5 . . ?
C27A C28A H28H 109.5 . . ?
H28G C28A H28H 109.5 . . ?
C27A C28A H28I 109.5 . . ?
H28G C28A H28I 109.5 . . ?
H28H C28A H28I 109.5 . . ?
C27A C29A H29G 109.5 . . ?
C27A C29A H29H 109.5 . . ?
H29G C29A H29H 109.5 . . ?
C27A C29A H29I 109.5 . . ?
H29G C29A H29I 109.5 . . ?
H29H C29A H29I 109.5 . . ?
C27A C30A H30G 109.5 . . ?
C27A C30A H30H 109.5 . . ?
H30G C30A H30H 109.5 . . ?
C27A C30A H30I 109.5 . . ?
H30G C30A H30I 109.5 . . ?
H30H C30A H30I 109.5 . . ?
C36A C31A C32A 117.0(5) . . ?
C36A C31A B2A 135.6(6) . . ?
C32A C31A B2A 107.0(5) . . ?
C33A C32A C31A 120.0(6) . . ?
C33A C32A C42A 128.4(6) . . ?
C31A C32A C42A 111.5(5) . . ?
C34A C33A C32A 120.7(6) . . ?
C34A C33A H33A 119.6 . . ?
C32A C33A H33A 119.6 . . ?
C33A C34A C35A 122.0(6) . . ?
C33A C34A H34A 119.0 . . ?
C35A C34A H34A 119.0 . . ?
C34A C35A C36A 115.7(6) . . ?
C34A C35A C37A 121.7(6) . . ?
C36A C35A C37A 122.5(6) . . ?
C31A C36A C35A 124.4(6) . . ?
C31A C36A H36A 117.8 . . ?
C35A C36A H36A 117.8 . . ?
C40" C37A C38" 111.5(16) . . ?
C39A C37A C35A 112.9(12) . . ?
C40" C37A C35A 118.7(10) . . ?
C38" C37A C35A 111.6(14) . . ?
C39A C37A C38A 112.7(17) . . ?
C35A C37A C38A 113.3(12) . . ?
C39A C37A C40A 107.1(12) . . ?
C35A C37A C40A 103.6(10) . . ?
C38A C37A C40A 106.3(13) . . ?
C40" C37A C39" 98.1(13) . . ?
C38" C37A C39" 109.6(15) . . ?
C35A C37A C39" 106.1(8) . . ?
C37A C38A H38G 109.5 . . ?
C37A C38A H38H 109.5 . . ?
H38G C38A H38H 109.5 . . ?
C37A C38A H38I 109.5 . . ?
H38G C38A H38I 109.5 . . ?
H38H C38A H38I 109.5 . . ?
C37A C39A H39G 109.5 . . ?
C37A C39A H39H 109.5 . . ?
H39G C39A H39H 109.5 . . ?
C37A C39A H39I 109.5 . . ?
H39G C39A H39I 109.5 . . ?
H39H C39A H39I 109.5 . . ?
C37A C40A H40G 109.5 . . ?
C37A C40A H40H 109.5 . . ?
H40G C40A H40H 109.5 . . ?
C37A C40A H40I 109.5 . . ?
H40G C40A H40I 109.5 . . ?
H40H C40A H40I 109.5 . . ?
C37A C38" H38J 109.5 . . ?
C37A C38" H38K 109.5 . . ?
H38J C38" H38K 109.5 . . ?
C37A C38" H38L 109.5 . . ?
H38J C38" H38L 109.5 . . ?
H38K C38" H38L 109.5 . . ?
C37A C39" H39J 109.5 . . ?
C37A C39" H39K 109.5 . . ?
H39J C39" H39K 109.5 . . ?
C37A C39" H39L 109.5 . . ?
H39J C39" H39L 109.5 . . ?
H39K C39" H39L 109.5 . . ?
C37A C40" H40J 109.5 . . ?
C37A C40" H40K 109.5 . . ?
H40J C40" H40K 109.5 . . ?
C37A C40" H40L 109.5 . . ?
H40J C40" H40L 109.5 . . ?
H40K C40" H40L 109.5 . . ?
C46A C41A C42A 117.2(5) . . ?
C46A C41A B2A 135.3(5) . . ?
C42A C41A B2A 107.6(5) . . ?
C43A C42A C41A 119.8(5) . . ?
C43A C42A C32A 128.5(5) . . ?
C41A C42A C32A 111.7(5) . . ?
C44A C43A C42A 120.8(5) . . ?
C44A C43A H43A 119.6 . . ?
C42A C43A H43A 119.6 . . ?
C43A C44A C45A 121.4(6) . . ?
C43A C44A H44A 119.3 . . ?
C45A C44A H44A 119.3 . . ?
C44A C45A C46A 116.6(6) . . ?
C44A C45A C47A 120.7(6) . . ?
C46A C45A C47A 122.6(6) . . ?
C41A C46A C45A 124.2(6) . . ?
C41A C46A H46A 117.9 . . ?
C45A C46A H46A 117.9 . . ?
C50" C47A C45A 109.1(9) . . ?
C48A C47A C45A 118.3(9) . . ?
C50" C47A C49" 114.6(12) . . ?
C45A C47A C49" 113.3(8) . . ?
C48A C47A C49A 111.3(12) . . ?
C45A C47A C49A 112.2(9) . . ?
C50" C47A C48" 107.4(10) . . ?
C45A C47A C48" 105.7(8) . . ?
C49" C47A C48" 106.2(12) . . ?
C48A C47A C50A 101.9(13) . . ?
C45A C47A C50A 109.6(8) . . ?
C49A C47A C50A 101.6(11) . . ?
C47A C48A H48G 109.5 . . ?
C47A C48A H48H 109.5 . . ?
H48G C48A H48H 109.5 . . ?
C47A C48A H48I 109.5 . . ?
H48G C48A H48I 109.5 . . ?
H48H C48A H48I 109.5 . . ?
C47A C49A H49G 109.5 . . ?
C47A C49A H49H 109.5 . . ?
H49G C49A H49H 109.5 . . ?
C47A C49A H49I 109.5 . . ?
H49G C49A H49I 109.5 . . ?
H49H C49A H49I 109.5 . . ?
C47A C50A H50G 109.5 . . ?
C47A C50A H50H 109.5 . . ?
H50G C50A H50H 109.5 . . ?
C47A C50A H50I 109.5 . . ?
H50G C50A H50I 109.5 . . ?
H50H C50A H50I 109.5 . . ?
C47A C48" H48J 109.5 . . ?
C47A C48" H48K 109.5 . . ?
H48J C48" H48K 109.5 . . ?
C47A C48" H48L 109.5 . . ?
H48J C48" H48L 109.5 . . ?
H48K C48" H48L 109.5 . . ?
C47A C49" H49J 109.5 . . ?
C47A C49" H49K 109.5 . . ?
H49J C49" H49K 109.5 . . ?
C47A C49" H49L 109.5 . . ?
H49J C49" H49L 109.5 . . ?
H49K C49" H49L 109.5 . . ?
C47A C50" H50J 109.5 . . ?
C47A C50" H50K 109.5 . . ?
H50J C50" H50K 109.5 . . ?
C47A C50" H50L 109.5 . . ?
H50J C50" H50L 109.5 . . ?
H50K C50" H50L 109.5 . . ?
O61" Li1A O71A 88.8(7) . . ?
O61" Li1A O81A 125.1(7) . . ?
O71A Li1A O81A 109.4(6) . . ?
O71A Li1A O61A 114.9(7) . . ?
O81A Li1A O61A 108.5(6) . . ?
O61" Li1A O51A 114.3(6) . . ?
O71A Li1A O51A 110.0(6) . . ?
O81A Li1A O51A 107.2(6) . . ?
O61A Li1A O51A 106.6(5) . . ?
C52A O51A C55A 109.8(6) . . ?
C52A O51A Li1A 132.9(6) . . ?
C55A O51A Li1A 117.2(6) . . ?
O51A C52A C53A 104.4(6) . . ?
O51A C52A H52C 110.9 . . ?
C53A C52A H52C 110.9 . . ?
O51A C52A H52D 110.9 . . ?
C53A C52A H52D 110.9 . . ?
H52C C52A H52D 108.9 . . ?
C54A C53A C52A 104.1(6) . . ?
C54A C53A H53C 110.9 . . ?
C52A C53A H53C 110.9 . . ?
C54A C53A H53D 110.9 . . ?
C52A C53A H53D 110.9 . . ?
H53C C53A H53D 109.0 . . ?
C53A C54A C55A 104.5(7) . . ?
C53A C54A H54C 110.8 . . ?
C55A C54A H54C 110.8 . . ?
C53A C54A H54D 110.8 . . ?
C55A C54A H54D 110.8 . . ?
H54C C54A H54D 108.9 . . ?
O51A C55A C54A 102.9(7) . . ?
O51A C55A H55C 111.2 . . ?
C54A C55A H55C 111.2 . . ?
O51A C55A H55D 111.2 . . ?
C54A C55A H55D 111.2 . . ?
H55C C55A H55D 109.1 . . ?
C62A O61A C65A 106.7(6) . . ?
C62A O61A Li1A 120.5(6) . . ?
C65A O61A Li1A 125.2(5) . . ?
O61A C62A C63A 103.4(7) . . ?
O61A C62A H62C 111.1 . . ?
C63A C62A H62C 111.1 . . ?
O61A C62A H62D 111.1 . . ?
C63A C62A H62D 111.1 . . ?
H62C C62A H62D 109.1 . . ?
C64A C63A C62A 97.3(8) . . ?
C64A C63A H63C 112.3 . . ?
C62A C63A H63C 112.3 . . ?
C64A C63A H63D 112.3 . . ?
C62A C63A H63D 112.3 . . ?
H63C C63A H63D 109.9 . . ?
C65A O61" C62" 108.6(5) . . ?
C65A O61" Li1A 128.2(8) . . ?
C62" O61" Li1A 117.7(6) . . ?
O61" C62" C63" 106.4(4) . . ?
O61" C62" H62E 110.4 . . ?
C63" C62" H62E 110.4 . . ?
O61" C62" H62F 110.4 . . ?
C63" C62" H62F 110.4 . . ?
H62E C62" H62F 108.6 . . ?
C62" C63" C64A 104.7(3) . . ?
C62" C63" H63E 110.8 . . ?
C64A C63" H63E 110.8 . . ?
C62" C63" H63F 110.8 . . ?
C64A C63" H63F 110.8 . . ?
H63E C63" H63F 108.9 . . ?
C65A C64A C63" 105.0(3) . . ?
C65A C64A C63A 102.8(6) . . ?
C65A C64A H64C 111.2 . . ?
C63A C64A H64C 111.2 . . ?
C65A C64A H64D 111.2 . . ?
C63A C64A H64D 111.2 . . ?
H64C C64A H64D 109.1 . . ?
C65A C64A H64E 110.7 . . ?
C63" C64A H64E 110.7 . . ?
C65A C64A H64F 110.7 . . ?
C63" C64A H64F 110.7 . . ?
H64E C64A H64F 108.8 . . ?
O61A C65A C64A 108.5(5) . . ?
O61" C65A C64A 106.9(4) . . ?
O61A C65A H65C 110.0 . . ?
C64A C65A H65C 110.0 . . ?
O61A C65A H65D 110.0 . . ?
C64A C65A H65D 110.0 . . ?
H65C C65A H65D 108.4 . . ?
C75" O71A C72A 96.5(8) . . ?
C72A O71A C75A 110.3(7) . . ?
C75" O71A Li1A 130.0(7) . . ?
C72A O71A Li1A 126.5(7) . . ?
C75A O71A Li1A 116.4(8) . . ?
O71A C72A C73A 102.2(7) . . ?
O71A C72A H72C 111.3 . . ?
C73A C72A H72C 111.3 . . ?
O71A C72A H72D 111.3 . . ?
C73A C72A H72D 111.3 . . ?
H72C C72A H72D 109.2 . . ?
C74" C73A C72A 101.9(9) . . ?
C74A C73A C72A 110.2(9) . . ?
C74A C73A H73C 109.6 . . ?
C72A C73A H73C 109.6 . . ?
C74A C73A H73D 109.6 . . ?
C72A C73A H73D 109.6 . . ?
H73C C73A H73D 108.1 . . ?
C74" C73A H73E 111.4 . . ?
C72A C73A H73E 111.4 . . ?
C74" C73A H73F 111.4 . . ?
C72A C73A H73F 111.4 . . ?
H73E C73A H73F 109.3 . . ?
C75A C74A C73A 107.5(10) . . ?
C75A C74A H74C 110.2 . . ?
C73A C74A H74C 110.2 . . ?
C75A C74A H74D 110.2 . . ?
C73A C74A H74D 110.2 . . ?
H74C C74A H74D 108.5 . . ?
C74A C75A O71A 104.5(10) . . ?
C74A C75A H75C 110.9 . . ?
O71A C75A H75C 110.9 . . ?
C74A C75A H75D 110.9 . . ?
O71A C75A H75D 110.9 . . ?
H75C C75A H75D 108.9 . . ?
C73A C74" C75" 106.7(9) . . ?
C73A C74" H74E 110.4 . . ?
C75" C74" H74E 110.4 . . ?
C73A C74" H74F 110.4 . . ?
C75" C74" H74F 110.4 . . ?
H74E C74" H74F 108.6 . . ?
C74" C75" O71A 108.7(9) . . ?
C74" C75" H75E 110.0 . . ?
O71A C75" H75E 110.0 . . ?
C74" C75" H75F 110.0 . . ?
O71A C75" H75F 110.0 . . ?
H75E C75" H75F 108.3 . . ?
C82A O81A C85A 109.0(6) . . ?
C82A O81A Li1A 121.6(6) . . ?
C85A O81A Li1A 129.4(6) . . ?
O81A C82A C83A 102.3(8) . . ?
O81A C82A H82E 111.3 . . ?
C83A C82A H82E 111.3 . . ?
O81A C82A H82F 111.3 . . ?
C83A C82A H82F 111.3 . . ?
H82E C82A H82F 109.2 . . ?
C82A C83A C84A 99.6(9) . . ?
C82A C83A H83E 111.9 . . ?
C84A C83A H83E 111.9 . . ?
C82A C83A H83F 111.9 . . ?
C84A C83A H83F 111.9 . . ?
H83E C83A H83F 109.6 . . ?
C85A C84A C83A 101.5(8) . . ?
C85A C84A H84C 111.5 . . ?
C83A C84A H84C 111.5 . . ?
C85A C84A H84D 111.5 . . ?
C83A C84A H84D 111.5 . . ?
H84C C84A H84D 109.3 . . ?
O81A C85A C84A 104.3(7) . . ?
O81A C85A H85C 110.9 . . ?
C84A C85A H85C 110.9 . . ?
O81A C85A H85D 110.9 . . ?
C84A C85A H85D 110.9 . . ?
H85C C85A H85D 108.9 . . ?

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 B1 C1 C2 130.4(5) . . . . ?
C11 B1 C1 C2 -7.8(8) . . . . ?
B2 B1 C1 C2 -116.8(6) . . . . ?
C21 B1 C1 B2 -112.8(5) . . . . ?
C11 B1 C1 B2 109.0(5) . . . . ?
C41 B2 C1 C2 -127.4(6) . . . . ?
C31 B2 C1 C2 11.8(9) . . . . ?
B1 B2 C1 C2 122.1(6) . . . . ?
C41 B2 C1 B1 110.5(6) . . . . ?
C31 B2 C1 B1 -110.3(6) . . . . ?
B1 C1 C2 C3 -32.0(9) . . . . ?
B2 C1 C2 C3 -125.3(7) . . . . ?
B1 C1 C2 C7 149.5(6) . . . . ?
B2 C1 C2 C7 56.2(9) . . . . ?
C7 C2 C3 C4 -1.8(11) . . . . ?
C1 C2 C3 C4 179.6(7) . . . . ?
C2 C3 C4 C5 2.1(14) . . . . ?
C3 C4 C5 C6 -0.6(17) . . . . ?
C4 C5 C6 C7 -0.8(17) . . . . ?
C5 C6 C7 C2 1.0(16) . . . . ?
C3 C2 C7 C6 0.4(12) . . . . ?
C1 C2 C7 C6 179.1(8) . . . . ?
C1 B1 C11 C16 -29.7(9) . . . . ?
C21 B1 C11 C16 -175.0(6) . . . . ?
B2 B1 C11 C16 36.1(9) . . . . ?
C1 B1 C11 C12 146.9(5) . . . . ?
C21 B1 C11 C12 1.6(5) . . . . ?
B2 B1 C11 C12 -147.3(5) . . . . ?
C16 C11 C12 C13 -0.5(8) . . . . ?
B1 C11 C12 C13 -177.8(5) . . . . ?
C16 C11 C12 C22 175.7(5) . . . . ?
B1 C11 C12 C22 -1.6(6) . . . . ?
C11 C12 C13 C14 1.5(9) . . . . ?
C22 C12 C13 C14 -174.1(6) . . . . ?
C12 C13 C14 C15 -0.2(10) . . . . ?
C13 C14 C15 C16 -2.0(9) . . . . ?
C13 C14 C15 C17 177.5(6) . . . . ?
C12 C11 C16 C15 -1.9(8) . . . . ?
B1 C11 C16 C15 174.4(5) . . . . ?
C14 C15 C16 C11 3.1(9) . . . . ?
C17 C15 C16 C11 -176.4(5) . . . . ?
C14 C15 C17 C20 -132.0(7) . . . . ?
C16 C15 C17 C20 47.5(7) . . . . ?
C14 C15 C17 C18 104.9(7) . . . . ?
C16 C15 C17 C18 -75.6(8) . . . . ?
C14 C15 C17 C19 -11.8(9) . . . . ?
C16 C15 C17 C19 167.7(5) . . . . ?
C1 B1 C21 C26 26.4(8) . . . . ?
C11 B1 C21 C26 173.7(6) . . . . ?
B2 B1 C21 C26 -37.7(9) . . . . ?
C1 B1 C21 C22 -148.6(5) . . . . ?
C11 B1 C21 C22 -1.2(5) . . . . ?
B2 B1 C21 C22 147.3(5) . . . . ?
C26 C21 C22 C23 3.3(8) . . . . ?
B1 C21 C22 C23 179.1(5) . . . . ?
C26 C21 C22 C12 -175.4(5) . . . . ?
B1 C21 C22 C12 0.4(6) . . . . ?
C13 C12 C22 C23 -1.8(10) . . . . ?
C11 C12 C22 C23 -177.7(6) . . . . ?
C13 C12 C22 C21 176.7(5) . . . . ?
C11 C12 C22 C21 0.7(7) . . . . ?
C21 C22 C23 C24 -3.2(9) . . . . ?
C12 C22 C23 C24 175.2(6) . . . . ?
C22 C23 C24 C25 -0.4(10) . . . . ?
C23 C24 C25 C26 3.7(10) . . . . ?
C23 C24 C25 C27 -179.3(6) . . . . ?
C22 C21 C26 C25 0.1(8) . . . . ?
B1 C21 C26 C25 -174.5(5) . . . . ?
C24 C25 C26 C21 -3.5(9) . . . . ?
C27 C25 C26 C21 179.5(6) . . . . ?
C24 C25 C27 C28 -103.8(10) . . . . ?
C26 C25 C27 C28 73.1(11) . . . . ?
C24 C25 C27 C30 139.1(9) . . . . ?
C26 C25 C27 C30 -44.0(10) . . . . ?
C24 C25 C27 C29' 56.3(18) . . . . ?
C26 C25 C27 C29' -126.9(16) . . . . ?
C24 C25 C27 C29 16.5(13) . . . . ?
C26 C25 C27 C29 -166.6(10) . . . . ?
C24 C25 C27 C30' -172(3) . . . . ?
C26 C25 C27 C30' 4(3) . . . . ?
C24 C25 C27 C28' -55.5(18) . . . . ?
C26 C25 C27 C28' 121.3(18) . . . . ?
C1 B2 C31 C36 18.2(10) . . . . ?
C41 B2 C31 C36 165.3(6) . . . . ?
B1 B2 C31 C36 -45.6(10) . . . . ?
C1 B2 C31 C32 -153.1(6) . . . . ?
C41 B2 C31 C32 -6.0(6) . . . . ?
B1 B2 C31 C32 143.1(5) . . . . ?
C36 C31 C32 C33 3.3(9) . . . . ?
B2 C31 C32 C33 176.0(6) . . . . ?
C36 C31 C32 C42 -169.4(6) . . . . ?
B2 C31 C32 C42 3.3(7) . . . . ?
C31 C32 C33 C34 -3.2(9) . . . . ?
C42 C32 C33 C34 168.1(7) . . . . ?
C32 C33 C34 C35 1.5(11) . . . . ?
C33 C34 C35 C36 0.2(10) . . . . ?
C33 C34 C35 C37 -175.9(7) . . . . ?
C32 C31 C36 C35 -1.6(9) . . . . ?
B2 C31 C36 C35 -172.0(6) . . . . ?
C34 C35 C36 C31 -0.1(9) . . . . ?
C37 C35 C36 C31 176.0(7) . . . . ?
C34 C35 C37 C40' 47.4(16) . . . . ?
C36 C35 C37 C40' -128.5(15) . . . . ?
C34 C35 C37 C39 -4.5(13) . . . . ?
C36 C35 C37 C39 179.6(10) . . . . ?
C34 C35 C37 C38' -178.7(12) . . . . ?
C36 C35 C37 C38' 5.4(15) . . . . ?
C34 C35 C37 C38 -135.1(10) . . . . ?
C36 C35 C37 C38 49.0(12) . . . . ?
C34 C35 C37 C40 110.2(9) . . . . ?
C36 C35 C37 C40 -65.7(10) . . . . ?
C34 C35 C37 C39' -69.6(10) . . . . ?
C36 C35 C37 C39' 114.5(9) . . . . ?
C1 B2 C41 C46 -20.6(11) . . . . ?
C31 B2 C41 C46 -167.1(7) . . . . ?
B1 B2 C41 C46 44.1(10) . . . . ?
C1 B2 C41 C42 153.4(6) . . . . ?
C31 B2 C41 C42 6.9(6) . . . . ?
B1 B2 C41 C42 -141.8(6) . . . . ?
C46 C41 C42 C43 -5.5(9) . . . . ?
B2 C41 C42 C43 179.2(6) . . . . ?
C46 C41 C42 C32 169.7(6) . . . . ?
B2 C41 C42 C32 -5.5(7) . . . . ?
C33 C32 C42 C43 4.5(12) . . . . ?
C31 C32 C42 C43 176.2(6) . . . . ?
C33 C32 C42 C41 -170.3(6) . . . . ?
C31 C32 C42 C41 1.4(8) . . . . ?
C41 C42 C43 C44 4.5(10) . . . . ?
C32 C42 C43 C44 -169.9(7) . . . . ?
C42 C43 C44 C45 0.5(11) . . . . ?
C43 C44 C45 C46 -3.9(10) . . . . ?
C43 C44 C45 C47 176.1(7) . . . . ?
C42 C41 C46 C45 1.9(9) . . . . ?
B2 C41 C46 C45 175.6(6) . . . . ?
C44 C45 C46 C41 2.6(9) . . . . ?
C47 C45 C46 C41 -177.4(6) . . . . ?
C44 C45 C47 C49 5(3) . . . . ?
C46 C45 C47 C49 -175(3) . . . . ?
C44 C45 C47 C48' -155.3(9) . . . . ?
C46 C45 C47 C48' 24.8(11) . . . . ?
C44 C45 C47 C50' 79.3(9) . . . . ?
C46 C45 C47 C50' -100.6(8) . . . . ?
C44 C45 C47 C48 -126(3) . . . . ?
C46 C45 C47 C48 54(3) . . . . ?
C44 C45 C47 C49' -37.1(10) . . . . ?
C46 C45 C47 C49' 143.0(8) . . . . ?
C44 C45 C47 C50 123(2) . . . . ?
C46 C45 C47 C50 -57(3) . . . . ?
C55 O51 C52 C53 -26.5(11) . . . . ?
Li1 O51 C52 C53 154.3(8) . . . . ?
O51 C52 C53 C54 1.5(13) . . . . ?
C52 C53 C54 C55 22.8(14) . . . . ?
C52 O51 C55 C54 39.7(11) . . . . ?
Li1 O51 C55 C54 -141.0(8) . . . . ?
C53 C54 C55 O51 -39.8(13) . . . . ?
O71 Li1 O61 C65 67.1(13) . . . . ?
O51 Li1 O61 C65 -53.8(15) . . . . ?
O81 Li1 O61 C65 -163.8(12) . . . . ?
O71 Li1 O61 C62 -102.7(11) . . . . ?
O51 Li1 O61 C62 136.3(10) . . . . ?
O81 Li1 O61 C62 26.3(13) . . . . ?
C65 O61 C62 C63 15.4(15) . . . . ?
Li1 O61 C62 C63 -173.2(10) . . . . ?
O61 C62 C63 C64 8.9(14) . . . . ?
C62 C63 C64 C65 -29.6(15) . . . . ?
C62 O61 C65 C64 -33.8(15) . . . . ?
Li1 O61 C65 C64 154.6(10) . . . . ?
C63 C64 C65 O61 38.9(15) . . . . ?
O61 Li1 O71 C75 66.5(8) . . . . ?
O51 Li1 O71 C75 -174.0(6) . . . . ?
O81 Li1 O71 C75 -44.5(12) . . . . ?
O61 Li1 O71 C72 -79.7(8) . . . . ?
O51 Li1 O71 C72 39.8(9) . . . . ?
O81 Li1 O71 C72 169.3(7) . . . . ?
C75 O71 C72 C73 -13.4(7) . . . . ?
Li1 O71 C72 C73 137.9(8) . . . . ?
O71 C72 C73 C74 26.7(8) . . . . ?
C72 C73 C74 C75 -30.0(9) . . . . ?
C72 O71 C75 C74 -5.6(7) . . . . ?
Li1 O71 C75 C74 -154.7(7) . . . . ?
C73 C74 C75 O71 22.1(9) . . . . ?
C85 O81 C82 C83 -13.7(10) . . . . ?
Li1 O81 C82 C83 166.1(8) . . . . ?
O81 C82 C83 C84 19.6(12) . . . . ?
C82 C83 C84 C85 -18.4(13) . . . . ?
C83 C84 C85 O81 9.8(12) . . . . ?
C82 O81 C85 C84 3.5(10) . . . . ?
Li1 O81 C85 C84 -176.2(7) . . . . ?
C41A B2A C1A C2A -8.8(8) . . . . ?
C31A B2A C1A C2A 128.8(5) . . . . ?
B1A B2A C1A C2A -117.0(6) . . . . ?
C41A B2A C1A B1A 108.1(6) . . . . ?
C31A B2A C1A B1A -114.2(5) . . . . ?
C21A B1A C1A C2A 10.1(8) . . . . ?
C11A B1A C1A C2A -126.8(6) . . . . ?
B2A B1A C1A C2A 123.9(6) . . . . ?
C21A B1A C1A B2A -113.8(6) . . . . ?
C11A B1A C1A B2A 109.3(6) . . . . ?
B2A C1A C2A C7A -25.7(8) . . . . ?
B1A C1A C2A C7A -119.9(6) . . . . ?
B2A C1A C2A C3A 155.2(5) . . . . ?
B1A C1A C2A C3A 61.0(8) . . . . ?
C7A C2A C3A C4A -2.0(10) . . . . ?
C1A C2A C3A C4A 177.2(6) . . . . ?
C2A C3A C4A C5A 1.1(12) . . . . ?
C3A C4A C5A C6A 1.1(14) . . . . ?
C4A C5A C6A C7A -2.3(15) . . . . ?
C5A C6A C7A C2A 1.3(13) . . . . ?
C3A C2A C7A C6A 0.8(10) . . . . ?
C1A C2A C7A C6A -178.3(7) . . . . ?
C21A B1A C11A C16A -171.6(7) . . . . ?
C1A B1A C11A C16A -28.9(11) . . . . ?
B2A B1A C11A C16A 36.3(10) . . . . ?
C21A B1A C11A C12A 2.9(6) . . . . ?
C1A B1A C11A C12A 145.6(6) . . . . ?
B2A B1A C11A C12A -149.2(5) . . . . ?
C16A C11A C12A C13A -5.3(9) . . . . ?
B1A C11A C12A C13A 179.0(6) . . . . ?
C16A C11A C12A C22A 172.9(5) . . . . ?
B1A C11A C12A C22A -2.8(7) . . . . ?
C11A C12A C13A C14A 3.7(10) . . . . ?
C22A C12A C13A C14A -174.2(7) . . . . ?
C12A C13A C14A C15A -0.4(12) . . . . ?
C13A C14A C15A C16A -1.1(11) . . . . ?
C13A C14A C15A C17A 175.1(9) . . . . ?
C12A C11A C16A C15A 3.9(10) . . . . ?
B1A C11A C16A C15A 178.0(7) . . . . ?
C14A C15A C16A C11A -0.8(10) . . . . ?
C17A C15A C16A C11A -176.8(9) . . . . ?
C14A C15A C17A C18A -179.4(18) . . . . ?
C16A C15A C17A C18A -4(2) . . . . ?
C14A C15A C17A C20" 8(3) . . . . ?
C16A C15A C17A C20" -176(3) . . . . ?
C14A C15A C17A C20A 53.3(14) . . . . ?
C16A C15A C17A C20A -130.9(10) . . . . ?
C14A C15A C17A C19A -60.1(13) . . . . ?
C16A C15A C17A C19A 115.7(10) . . . . ?
C14A C15A C17A C19" -138.4(12) . . . . ?
C16A C15A C17A C19" 37.5(17) . . . . ?
C14A C15A C17A C18" 134.2(9) . . . . ?
C16A C15A C17A C18" -50.0(12) . . . . ?
C11A B1A C21A C26A 168.1(6) . . . . ?
C1A B1A C21A C26A 22.3(10) . . . . ?
B2A B1A C21A C26A -40.0(10) . . . . ?
C11A B1A C21A C22A -2.2(6) . . . . ?
C1A B1A C21A C22A -147.9(5) . . . . ?
B2A B1A C21A C22A 149.8(5) . . . . ?
C26A C21A C22A C23A 1.9(8) . . . . ?
B1A C21A C22A C23A 174.0(5) . . . . ?
C26A C21A C22A C12A -171.5(5) . . . . ?
B1A C21A C22A C12A 0.7(7) . . . . ?
C13A C12A C22A C23A 6.7(11) . . . . ?
C11A C12A C22A C23A -171.4(6) . . . . ?
C13A C12A C22A C21A 179.4(6) . . . . ?
C11A C12A C22A C21A 1.4(7) . . . . ?
C21A C22A C23A C24A -1.1(9) . . . . ?
C12A C22A C23A C24A 171.2(6) . . . . ?
C22A C23A C24A C25A -1.5(10) . . . . ?
C23A C24A C25A C26A 3.0(9) . . . . ?
C23A C24A C25A C27A -177.4(6) . . . . ?
C22A C21A C26A C25A -0.2(9) . . . . ?
B1A C21A C26A C25A -169.7(6) . . . . ?
C24A C25A C26A C21A -2.2(9) . . . . ?
C27A C25A C26A C21A 178.3(6) . . . . ?
C26A C25A C27A C29A 94.1(7) . . . . ?
C24A C25A C27A C29A -85.3(7) . . . . ?
C26A C25A C27A C28A -26.7(8) . . . . ?
C24A C25A C27A C28A 153.8(6) . . . . ?
C26A C25A C27A C30A -147.3(6) . . . . ?
C24A C25A C27A C30A 33.3(9) . . . . ?
C41A B2A C31A C36A 171.0(6) . . . . ?
C1A B2A C31A C36A 23.6(8) . . . . ?
B1A B2A C31A C36A -38.5(9) . . . . ?
C41A B2A C31A C32A -1.3(5) . . . . ?
C1A B2A C31A C32A -148.7(5) . . . . ?
B1A B2A C31A C32A 149.3(5) . . . . ?
C36A C31A C32A C33A 2.6(7) . . . . ?
B2A C31A C32A C33A 176.5(4) . . . . ?
C36A C31A C32A C42A -173.1(5) . . . . ?
B2A C31A C32A C42A 0.9(6) . . . . ?
C31A C32A C33A C34A -0.5(8) . . . . ?
C42A C32A C33A C34A 174.4(5) . . . . ?
C32A C33A C34A C35A -3.1(8) . . . . ?
C33A C34A C35A C36A 4.2(8) . . . . ?
C33A C34A C35A C37A -177.7(6) . . . . ?
C32A C31A C36A C35A -1.3(8) . . . . ?
B2A C31A C36A C35A -173.0(5) . . . . ?
C34A C35A C36A C31A -2.0(8) . . . . ?
C37A C35A C36A C31A 180.0(6) . . . . ?
C34A C35A C37A C39A -67.4(17) . . . . ?
C36A C35A C37A C39A 110.5(16) . . . . ?
C34A C35A C37A C40" 16.3(18) . . . . ?
C36A C35A C37A C40" -165.8(16) . . . . ?
C34A C35A C37A C38" 148.1(14) . . . . ?
C36A C35A C37A C38" -34.0(15) . . . . ?
C34A C35A C37A C38A 163.0(13) . . . . ?
C36A C35A C37A C38A -19.1(15) . . . . ?
C34A C35A C37A C40A 48.2(12) . . . . ?
C36A C35A C37A C40A -133.9(10) . . . . ?
C34A C35A C37A C39" -92.6(11) . . . . ?
C36A C35A C37A C39" 85.3(11) . . . . ?
C31A B2A C41A C46A -179.7(6) . . . . ?
C1A B2A C41A C46A -37.1(9) . . . . ?
B1A B2A C41A C46A 29.6(10) . . . . ?
C31A B2A C41A C42A 1.3(5) . . . . ?
C1A B2A C41A C42A 143.9(5) . . . . ?
B1A B2A C41A C42A -149.3(5) . . . . ?
C46A C41A C42A C43A 0.8(7) . . . . ?
B2A C41A C42A C43A 179.9(5) . . . . ?
C46A C41A C42A C32A 179.9(4) . . . . ?
B2A C41A C42A C32A -0.9(6) . . . . ?
C33A C32A C42A C43A 3.9(9) . . . . ?
C31A C32A C42A C43A 179.1(5) . . . . ?
C33A C32A C42A C41A -175.2(5) . . . . ?
C31A C32A C42A C41A 0.0(6) . . . . ?
C41A C42A C43A C44A 0.8(8) . . . . ?
C32A C42A C43A C44A -178.2(5) . . . . ?
C42A C43A C44A C45A -2.2(9) . . . . ?
C43A C44A C45A C46A 1.9(9) . . . . ?
C43A C44A C45A C47A 178.7(6) . . . . ?
C42A C41A C46A C45A -1.1(8) . . . . ?
B2A C41A C46A C45A -180.0(6) . . . . ?
C44A C45A C46A C41A -0.2(9) . . . . ?
C47A C45A C46A C41A -177.0(6) . . . . ?
C44A C45A C47A C50" -126.4(9) . . . . ?
C46A C45A C47A C50" 50.2(11) . . . . ?
C44A C45A C47A C48A -174.2(13) . . . . ?
C46A C45A C47A C48A 2.4(16) . . . . ?
C44A C45A C47A C49" 2.4(14) . . . . ?
C46A C45A C47A C49" 179.1(12) . . . . ?
C44A C45A C47A C49A 54.0(12) . . . . ?
C46A C45A C47A C49A -129.4(11) . . . . ?
C44A C45A C47A C48" 118.3(10) . . . . ?
C46A C45A C47A C48" -65.0(11) . . . . ?
C44A C45A C47A C50A -58.1(11) . . . . ?
C46A C45A C47A C50A 118.6(10) . . . . ?
C55A O51A C52A C53A -7.4(10) . . . . ?
Li1A O51A C52A C53A 169.2(7) . . . . ?
O51A C52A C53A C54A -16.4(9) . . . . ?
C52A C53A C54A C55A 33.6(10) . . . . ?
C52A O51A C55A C54A 28.0(11) . . . . ?
Li1A O51A C55A C54A -149.1(7) . . . . ?
C53A C54A C55A O51A -38.1(11) . . . . ?
C65A O61A C62A C63A -28.6(10) . . . . ?
Li1A O61A C62A C63A 122.2(10) . . . . ?
O61A C62A C63A C64A 43.8(11) . . . . ?
O71A Li1A O61" C65A 132.8(11) . . . . ?
O81A Li1A O61" C65A -114.2(10) . . . . ?
O51A Li1A O61" C65A 21.4(15) . . . . ?
O71A Li1A O61" C62" -76.6(9) . . . . ?
O81A Li1A O61" C62" 36.4(13) . . . . ?
O51A Li1A O61" C62" 172.0(8) . . . . ?
C65A O61" C62" C63" 12.4(8) . . . . ?
Li1A O61" C62" C63" -143.6(12) . . . . ?
O61" C62" C63" C64A -25.7(9) . . . . ?
C62" C63" C64A C65A 29.3(10) . . . . ?
C62A C63A C64A C65A -41.9(11) . . . . ?
C62A O61A C65A C64A 1.4(8) . . . . ?
Li1A O61A C65A C64A -147.7(7) . . . . ?
C62" O61" C65A C64A 6.2(9) . . . . ?
Li1A O61" C65A C64A 158.9(10) . . . . ?
C63A C64A C65A O61A 27.6(10) . . . . ?
C63" C64A C65A O61" -22.0(10) . . . . ?
O61" Li1A O71A C75" -10.4(14) . . . . ?
O81A Li1A O71A C75" -137.4(13) . . . . ?
O51A Li1A O71A C75" 105.1(13) . . . . ?
O61" Li1A O71A C72A 133.2(8) . . . . ?
O81A Li1A O71A C72A 6.2(10) . . . . ?
O61A Li1A O71A C72A 128.5(8) . . . . ?
O51A Li1A O71A C72A -111.3(8) . . . . ?
O81A Li1A O71A C75A 154.1(11) . . . . ?
O61A Li1A O71A C75A -83.6(11) . . . . ?
O51A Li1A O71A C75A 36.7(12) . . . . ?
C75" O71A C72A C73A -46.3(11) . . . . ?
C75A O71A C72A C73A 11.4(13) . . . . ?
Li1A O71A C72A C73A 160.9(8) . . . . ?
O71A C72A C73A C74" 45.8(12) . . . . ?
O71A C72A C73A C74A 3.0(17) . . . . ?
C72A C73A C74A C75A -17(2) . . . . ?
C73A C74A C75A O71A 23(2) . . . . ?
C72A O71A C75A C74A -22.0(19) . . . . ?
Li1A O71A C75A C74A -174.9(14) . . . . ?
C72A C73A C74" C75" -24.1(15) . . . . ?
C73A C74" C75" O71A -5.5(18) . . . . ?
C72A O71A C75" C74" 32.6(15) . . . . ?
Li1A O71A C75" C74" -176.0(9) . . . . ?
C85A O81A C82A C83A 32.7(12) . . . . ?
Li1A O81A C82A C83A -149.8(9) . . . . ?
O81A C82A C83A C84A -46.7(13) . . . . ?
C82A C83A C84A C85A 43.6(14) . . . . ?
C82A O81A C85A C84A -4.3(13) . . . . ?
Li1A O81A C85A C84A 178.4(8) . . . . ?
C83A C84A C85A O81A -24.7(13) . . . . ?

_refine_diff_density_max         0.704
_refine_diff_density_min         -0.334
_refine_diff_density_rms         0.056


####################################################################### 
# 
# 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_wa2461
_database_code_depnum_ccdc_archive 'CCDC 1819693'
_audit_update_record             
;
2018-01-26 deposited with the CCDC.
2018-03-19 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         'C43 H54 B2'
_chemical_formula_sum            'C43 H54 B2'
_chemical_formula_weight         592.48

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'

_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+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   41.344(3)
_cell_length_b                   14.2720(12)
_cell_length_c                   6.1349(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3620.0(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    8067
_cell_measurement_theta_min      2.06
_cell_measurement_theta_max      25.3

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.087
_exptl_crystal_F_000             1288
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.060
_shelx_estimated_absorpt_T_min   0.990
_shelx_estimated_absorpt_T_max   0.995
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.627
_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            24978
_diffrn_reflns_av_unetI/netI     0.1767
_diffrn_reflns_av_R_equivalents  0.1309
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         2.054
_diffrn_reflns_theta_max         25.429
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6651
_reflns_number_gt                3288
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.811
_reflns_Friedel_fraction_max     0.989
_reflns_Friedel_fraction_full    1.000

_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          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0236P)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_abs_structure_details 
; 
 Flack x determined using 902 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   1.8(10)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         6651
_refine_ls_number_parameters     406
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1448
_refine_ls_R_factor_gt           0.0673
_refine_ls_wR_factor_ref         0.1282
_refine_ls_wR_factor_gt          0.1049
_refine_ls_goodness_of_fit_ref   0.840
_refine_ls_restrained_S_all      0.840
_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 0.33311(17) 0.5657(5) 0.9895(11) 0.0343(17) Uani 1 1 d . . . . .
B2 B 0.41667(18) 0.5943(5) 0.3089(11) 0.0340(17) Uani 1 1 d . . . . .
C1 C 0.35629(15) 0.5318(4) 0.8044(9) 0.0356(15) Uani 1 1 d . . . . .
H1A H 0.373086 0.492612 0.874476 0.043 Uiso 1 1 calc R U . . .
H1B H 0.343527 0.489671 0.709317 0.043 Uiso 1 1 calc R U . . .
C2 C 0.37421(16) 0.6016(4) 0.6520(9) 0.0365(16) Uani 1 1 d . . . . .
H2A H 0.358285 0.641848 0.576025 0.044 Uiso 1 1 calc R U . . .
H2B H 0.388576 0.642481 0.739372 0.044 Uiso 1 1 calc R U . . .
C3 C 0.39413(15) 0.5476(4) 0.4853(10) 0.0379(15) Uani 1 1 d . . . . .
H3A H 0.378661 0.507764 0.404086 0.045 Uiso 1 1 calc R U . . .
H3B H 0.408064 0.504348 0.569725 0.045 Uiso 1 1 calc R U . . .
C11 C 0.31777(15) 0.5010(4) 1.1688(8) 0.0300(15) Uani 1 1 d . . . . .
C12 C 0.29538(15) 0.5543(4) 1.2886(10) 0.0350(15) Uani 1 1 d . . . . .
C13 C 0.27794(16) 0.5132(5) 1.4570(10) 0.0400(17) Uani 1 1 d . . . . .
H13 H 0.262635 0.548679 1.537902 0.048 Uiso 1 1 calc R U . . .
C14 C 0.28334(16) 0.4193(5) 1.5049(10) 0.0411(17) Uani 1 1 d . . . . .
H14 H 0.270770 0.390734 1.616228 0.049 Uiso 1 1 calc R U . . .
C15 C 0.30631(16) 0.3653(5) 1.3971(9) 0.0368(16) Uani 1 1 d . . . . .
C16 C 0.32315(15) 0.4082(5) 1.2243(9) 0.0361(16) Uani 1 1 d . . . . .
H16 H 0.338538 0.372808 1.144131 0.043 Uiso 1 1 calc R U . . .
C17 C 0.31256(16) 0.2627(5) 1.4667(9) 0.0414(17) Uani 1 1 d . . . . .
C18 C 0.34113(19) 0.2185(6) 1.3511(11) 0.063(2) Uani 1 1 d . . . . .
H18A H 0.360675 0.255232 1.380878 0.094 Uiso 1 1 calc R U . . .
H18B H 0.344149 0.154314 1.403779 0.094 Uiso 1 1 calc R U . . .
H18C H 0.337062 0.217540 1.193704 0.094 Uiso 1 1 calc R U . . .
C19 C 0.28251(18) 0.2041(6) 1.4173(12) 0.060(2) Uani 1 1 d . . . . .
H19A H 0.263738 0.231595 1.490892 0.090 Uiso 1 1 calc R U . . .
H19B H 0.278717 0.203144 1.259644 0.090 Uiso 1 1 calc R U . . .
H19C H 0.285803 0.139918 1.469719 0.090 Uiso 1 1 calc R U . . .
C20 C 0.3193(2) 0.2599(5) 1.7121(9) 0.055(2) Uani 1 1 d . . . . .
H20A H 0.301101 0.288129 1.790686 0.083 Uiso 1 1 calc R U . . .
H20B H 0.321990 0.194720 1.758960 0.083 Uiso 1 1 calc R U . . .
H20C H 0.339101 0.295088 1.743743 0.083 Uiso 1 1 calc R U . . .
C21 C 0.31746(14) 0.6637(4) 1.0381(9) 0.0338(15) Uani 1 1 d . . . . .
C22 C 0.29477(15) 0.6528(5) 1.2125(9) 0.0339(16) Uani 1 1 d . . . . .
C23 C 0.27669(15) 0.7258(5) 1.2854(10) 0.0379(16) Uani 1 1 d . . . . .
H23 H 0.261198 0.716789 1.397825 0.046 Uiso 1 1 calc R U . . .
C24 C 0.28119(16) 0.8149(5) 1.1925(9) 0.0376(16) Uani 1 1 d . . . . .
H24 H 0.268542 0.865742 1.244619 0.045 Uiso 1 1 calc R U . . .
C25 C 0.30391(15) 0.8316(5) 1.0239(9) 0.0347(15) Uani 1 1 d . . . . .
C26 C 0.32136(15) 0.7536(5) 0.9494(9) 0.0388(16) Uani 1 1 d . . . . .
H26 H 0.336431 0.761936 0.834208 0.047 Uiso 1 1 calc R U . . .
C27 C 0.31071(16) 0.9299(4) 0.9339(9) 0.0369(16) Uani 1 1 d . . . . .
C28 C 0.28546(17) 1.0007(4) 1.0034(11) 0.0481(18) Uani 1 1 d . . . . .
H28A H 0.264197 0.981095 0.949425 0.072 Uiso 1 1 calc R U . . .
H28B H 0.284936 1.004468 1.162864 0.072 Uiso 1 1 calc R U . . .
H28C H 0.290898 1.062229 0.942917 0.072 Uiso 1 1 calc R U . . .
C29 C 0.34388(16) 0.9599(5) 1.0173(11) 0.0496(18) Uani 1 1 d . . . . .
H29A H 0.360134 0.913831 0.971934 0.074 Uiso 1 1 calc R U . . .
H29B H 0.349397 1.021367 0.956861 0.074 Uiso 1 1 calc R U . . .
H29C H 0.343435 0.963606 1.176807 0.074 Uiso 1 1 calc R U . . .
C30 C 0.31149(17) 0.9262(5) 0.6855(10) 0.0479(19) Uani 1 1 d . . . . .
H30A H 0.327759 0.880608 0.638137 0.072 Uiso 1 1 calc R U . . .
H30B H 0.290192 0.907432 0.630626 0.072 Uiso 1 1 calc R U . . .
H30C H 0.317021 0.988250 0.627982 0.072 Uiso 1 1 calc R U . . .
C31 C 0.43329(15) 0.5358(5) 0.1257(9) 0.0332(15) Uani 1 1 d . . . . .
C32 C 0.45100(16) 0.6002(5) -0.0069(10) 0.0378(16) Uani 1 1 d . . . . .
C33 C 0.46884(16) 0.5678(5) -0.1801(10) 0.0410(17) Uani 1 1 d . . . . .
H33 H 0.481059 0.609893 -0.267222 0.049 Uiso 1 1 calc R U . . .
C34 C 0.46874(16) 0.4714(5) -0.2264(10) 0.0438(17) Uani 1 1 d . . . . .
H34 H 0.481609 0.449143 -0.343809 0.053 Uiso 1 1 calc R U . . .
C35 C 0.45054(16) 0.4070(5) -0.1072(9) 0.0381(16) Uani 1 1 d . . . . .
C36 C 0.43342(15) 0.4435(5) 0.0714(9) 0.0382(16) Uani 1 1 d . . . . .
H36 H 0.421273 0.401382 0.158980 0.046 Uiso 1 1 calc R U . . .
C37 C 0.44977(16) 0.3028(5) -0.1651(9) 0.0402(17) Uani 1 1 d . . . . .
C38 C 0.4534(2) 0.2890(5) -0.4108(9) 0.060(2) Uani 1 1 d . . . . .
H38A H 0.435920 0.321839 -0.486648 0.090 Uiso 1 1 calc R U . . .
H38B H 0.474310 0.314243 -0.458382 0.090 Uiso 1 1 calc R U . . .
H38C H 0.452404 0.221975 -0.445022 0.090 Uiso 1 1 calc R U . . .
C39 C 0.41766(18) 0.2592(5) -0.0942(12) 0.064(2) Uani 1 1 d . . . . .
H39A H 0.399785 0.291113 -0.168240 0.096 Uiso 1 1 calc R U . . .
H39B H 0.417479 0.192544 -0.132938 0.096 Uiso 1 1 calc R U . . .
H39C H 0.415153 0.265843 0.063847 0.096 Uiso 1 1 calc R U . . .
C40 C 0.47658(17) 0.2525(5) -0.0492(11) 0.0506(19) Uani 1 1 d . . . . .
H40A H 0.474257 0.261378 0.108401 0.076 Uiso 1 1 calc R U . . .
H40B H 0.475551 0.185530 -0.083527 0.076 Uiso 1 1 calc R U . . .
H40C H 0.497457 0.277798 -0.096886 0.076 Uiso 1 1 calc R U . . .
C41 C 0.42789(15) 0.6982(5) 0.2703(9) 0.0348(15) Uani 1 1 d . . . . .
C42 C 0.44741(15) 0.6972(4) 0.0775(9) 0.0331(15) Uani 1 1 d . . . . .
C43 C 0.46082(16) 0.7792(5) -0.0024(11) 0.0419(17) Uani 1 1 d . . . . .
H43 H 0.473684 0.778635 -0.130663 0.050 Uiso 1 1 calc R U . . .
C44 C 0.45509(16) 0.8620(5) 0.1087(9) 0.0391(17) Uani 1 1 d . . . . .
H44 H 0.464058 0.918172 0.051757 0.047 Uiso 1 1 calc R U . . .
C45 C 0.43683(15) 0.8675(4) 0.3002(9) 0.0345(15) Uani 1 1 d . . . . .
C46 C 0.42291(15) 0.7829(5) 0.3754(9) 0.0374(16) Uani 1 1 d . . . . .
H46 H 0.409708 0.784287 0.502081 0.045 Uiso 1 1 calc R U . . .
C47 C 0.43329(15) 0.9602(5) 0.4219(9) 0.0378(16) Uani 1 1 d . . . . .
C48 C 0.42413(18) 1.0405(5) 0.2626(11) 0.0510(19) Uani 1 1 d . . . . .
H48A H 0.421984 1.099243 0.343864 0.076 Uiso 1 1 calc R U . . .
H48B H 0.441084 1.047153 0.152045 0.076 Uiso 1 1 calc R U . . .
H48C H 0.403547 1.025611 0.191331 0.076 Uiso 1 1 calc R U . . .
C49 C 0.40715(17) 0.9572(5) 0.5997(10) 0.0504(19) Uani 1 1 d . . . . .
H49A H 0.405933 1.018317 0.672147 0.076 Uiso 1 1 calc R U . . .
H49B H 0.386191 0.942528 0.533364 0.076 Uiso 1 1 calc R U . . .
H49C H 0.412648 0.908905 0.706965 0.076 Uiso 1 1 calc R U . . .
C50 C 0.46604(15) 0.9836(5) 0.5280(10) 0.0437(17) Uani 1 1 d . . . . .
H50A H 0.464320 1.042980 0.607215 0.066 Uiso 1 1 calc R U . . .
H50B H 0.472009 0.933509 0.629685 0.066 Uiso 1 1 calc R U . . .
H50C H 0.482633 0.989044 0.414676 0.066 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 1.563(9) . ?
B1 C11 1.569(9) . ?
B1 C21 1.571(9) . ?
B2 C31 1.560(9) . ?
B2 C41 1.571(10) . ?
B2 C3 1.577(9) . ?
C1 C2 1.555(8) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.523(8) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C11 C16 1.385(9) . ?
C11 C12 1.405(8) . ?
C12 C13 1.389(8) . ?
C12 C22 1.482(9) . ?
C13 C14 1.391(9) . ?
C13 H13 0.9500 . ?
C14 C15 1.390(9) . ?
C14 H14 0.9500 . ?
C15 C16 1.409(8) . ?
C15 C17 1.548(9) . ?
C16 H16 0.9500 . ?
C17 C18 1.515(9) . ?
C17 C19 1.528(9) . ?
C17 C20 1.532(8) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C26 1.402(9) . ?
C21 C22 1.432(8) . ?
C22 C23 1.358(9) . ?
C23 C24 1.406(9) . ?
C23 H23 0.9500 . ?
C24 C25 1.418(8) . ?
C24 H24 0.9500 . ?
C25 C26 1.404(9) . ?
C25 C27 1.533(9) . ?
C26 H26 0.9500 . ?
C27 C28 1.514(9) . ?
C27 C29 1.525(9) . ?
C27 C30 1.526(8) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C36 1.358(9) . ?
C31 C32 1.430(8) . ?
C32 C33 1.374(9) . ?
C32 C42 1.485(9) . ?
C33 C34 1.405(9) . ?
C33 H33 0.9500 . ?
C34 C35 1.395(9) . ?
C34 H34 0.9500 . ?
C35 C36 1.405(8) . ?
C35 C37 1.528(9) . ?
C36 H36 0.9500 . ?
C37 C40 1.500(9) . ?
C37 C38 1.528(8) . ?
C37 C39 1.530(9) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C46 1.386(9) . ?
C41 C42 1.432(7) . ?
C42 C43 1.384(9) . ?
C43 C44 1.385(9) . ?
C43 H43 0.9500 . ?
C44 C45 1.398(8) . ?
C44 H44 0.9500 . ?
C45 C46 1.414(8) . ?
C45 C47 1.527(9) . ?
C46 H46 0.9500 . ?
C47 C49 1.536(8) . ?
C47 C50 1.539(8) . ?
C47 C48 1.552(9) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 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
C1 B1 C11 125.1(6) . . ?
C1 B1 C21 131.8(6) . . ?
C11 B1 C21 103.0(5) . . ?
C31 B2 C41 105.5(5) . . ?
C31 B2 C3 121.9(6) . . ?
C41 B2 C3 132.6(6) . . ?
C2 C1 B1 122.1(6) . . ?
C2 C1 H1A 106.8 . . ?
B1 C1 H1A 106.8 . . ?
C2 C1 H1B 106.8 . . ?
B1 C1 H1B 106.8 . . ?
H1A C1 H1B 106.7 . . ?
C3 C2 C1 109.7(5) . . ?
C3 C2 H2A 109.7 . . ?
C1 C2 H2A 109.7 . . ?
C3 C2 H2B 109.7 . . ?
C1 C2 H2B 109.7 . . ?
H2A C2 H2B 108.2 . . ?
C2 C3 B2 124.5(5) . . ?
C2 C3 H3A 106.2 . . ?
B2 C3 H3A 106.2 . . ?
C2 C3 H3B 106.2 . . ?
B2 C3 H3B 106.2 . . ?
H3A C3 H3B 106.4 . . ?
C16 C11 C12 119.6(6) . . ?
C16 C11 B1 132.0(6) . . ?
C12 C11 B1 108.4(5) . . ?
C13 C12 C11 120.2(6) . . ?
C13 C12 C22 128.7(6) . . ?
C11 C12 C22 111.1(5) . . ?
C12 C13 C14 118.7(6) . . ?
C12 C13 H13 120.6 . . ?
C14 C13 H13 120.6 . . ?
C15 C14 C13 122.9(6) . . ?
C15 C14 H14 118.5 . . ?
C13 C14 H14 118.5 . . ?
C14 C15 C16 117.0(6) . . ?
C14 C15 C17 120.5(6) . . ?
C16 C15 C17 122.5(6) . . ?
C11 C16 C15 121.4(6) . . ?
C11 C16 H16 119.3 . . ?
C15 C16 H16 119.3 . . ?
C18 C17 C19 108.3(6) . . ?
C18 C17 C20 107.9(6) . . ?
C19 C17 C20 109.2(6) . . ?
C18 C17 C15 113.2(5) . . ?
C19 C17 C15 109.1(6) . . ?
C20 C17 C15 109.0(5) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C26 C21 C22 117.7(6) . . ?
C26 C21 B1 134.0(6) . . ?
C22 C21 B1 108.3(5) . . ?
C23 C22 C21 121.5(6) . . ?
C23 C22 C12 129.3(6) . . ?
C21 C22 C12 109.1(6) . . ?
C22 C23 C24 119.2(6) . . ?
C22 C23 H23 120.4 . . ?
C24 C23 H23 120.4 . . ?
C23 C24 C25 122.4(6) . . ?
C23 C24 H24 118.8 . . ?
C25 C24 H24 118.8 . . ?
C26 C25 C24 116.4(6) . . ?
C26 C25 C27 121.0(5) . . ?
C24 C25 C27 122.6(6) . . ?
C21 C26 C25 122.7(6) . . ?
C21 C26 H26 118.6 . . ?
C25 C26 H26 118.6 . . ?
C28 C27 C29 109.8(5) . . ?
C28 C27 C30 108.6(6) . . ?
C29 C27 C30 109.0(6) . . ?
C28 C27 C25 112.5(5) . . ?
C29 C27 C25 107.5(5) . . ?
C30 C27 C25 109.4(5) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C36 C31 C32 118.8(6) . . ?
C36 C31 B2 134.2(6) . . ?
C32 C31 B2 106.9(6) . . ?
C33 C32 C31 119.9(6) . . ?
C33 C32 C42 129.6(6) . . ?
C31 C32 C42 110.5(5) . . ?
C32 C33 C34 119.0(6) . . ?
C32 C33 H33 120.5 . . ?
C34 C33 H33 120.5 . . ?
C35 C34 C33 122.7(6) . . ?
C35 C34 H34 118.6 . . ?
C33 C34 H34 118.6 . . ?
C34 C35 C36 115.8(6) . . ?
C34 C35 C37 122.0(6) . . ?
C36 C35 C37 122.1(6) . . ?
C31 C36 C35 123.6(6) . . ?
C31 C36 H36 118.2 . . ?
C35 C36 H36 118.2 . . ?
C40 C37 C38 109.4(6) . . ?
C40 C37 C35 109.9(5) . . ?
C38 C37 C35 110.7(5) . . ?
C40 C37 C39 108.2(6) . . ?
C38 C37 C39 108.3(6) . . ?
C35 C37 C39 110.4(6) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C46 C41 C42 118.4(6) . . ?
C46 C41 B2 135.2(6) . . ?
C42 C41 B2 106.4(5) . . ?
C43 C42 C41 120.7(6) . . ?
C43 C42 C32 128.6(5) . . ?
C41 C42 C32 110.7(5) . . ?
C44 C43 C42 118.6(6) . . ?
C44 C43 H43 120.7 . . ?
C42 C43 H43 120.7 . . ?
C43 C44 C45 123.6(6) . . ?
C43 C44 H44 118.2 . . ?
C45 C44 H44 118.2 . . ?
C44 C45 C46 116.5(6) . . ?
C44 C45 C47 120.7(6) . . ?
C46 C45 C47 122.8(5) . . ?
C41 C46 C45 122.2(5) . . ?
C41 C46 H46 118.9 . . ?
C45 C46 H46 118.9 . . ?
C45 C47 C49 113.0(5) . . ?
C45 C47 C50 108.1(5) . . ?
C49 C47 C50 109.0(5) . . ?
C45 C47 C48 110.8(5) . . ?
C49 C47 C48 107.2(6) . . ?
C50 C47 C48 108.7(5) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 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
C11 B1 C1 C2 -171.5(6) . . . . ?
C21 B1 C1 C2 13.4(10) . . . . ?
B1 C1 C2 C3 -178.4(5) . . . . ?
C1 C2 C3 B2 -177.6(6) . . . . ?
C31 B2 C3 C2 -172.7(6) . . . . ?
C41 B2 C3 C2 7.9(11) . . . . ?
C1 B1 C11 C16 8.8(11) . . . . ?
C21 B1 C11 C16 -175.0(6) . . . . ?
C1 B1 C11 C12 -172.8(6) . . . . ?
C21 B1 C11 C12 3.4(6) . . . . ?
C16 C11 C12 C13 -2.2(9) . . . . ?
B1 C11 C12 C13 179.2(5) . . . . ?
C16 C11 C12 C22 176.3(5) . . . . ?
B1 C11 C12 C22 -2.3(7) . . . . ?
C11 C12 C13 C14 0.5(9) . . . . ?
C22 C12 C13 C14 -177.7(6) . . . . ?
C12 C13 C14 C15 2.5(10) . . . . ?
C13 C14 C15 C16 -3.7(9) . . . . ?
C13 C14 C15 C17 176.5(6) . . . . ?
C12 C11 C16 C15 0.9(9) . . . . ?
B1 C11 C16 C15 179.1(6) . . . . ?
C14 C15 C16 C11 2.0(9) . . . . ?
C17 C15 C16 C11 -178.2(6) . . . . ?
C14 C15 C17 C18 -172.8(6) . . . . ?
C16 C15 C17 C18 7.4(9) . . . . ?
C14 C15 C17 C19 66.5(7) . . . . ?
C16 C15 C17 C19 -113.3(7) . . . . ?
C14 C15 C17 C20 -52.6(8) . . . . ?
C16 C15 C17 C20 127.6(6) . . . . ?
C1 B1 C21 C26 -7.8(12) . . . . ?
C11 B1 C21 C26 176.3(7) . . . . ?
C1 B1 C21 C22 172.5(6) . . . . ?
C11 B1 C21 C22 -3.4(6) . . . . ?
C26 C21 C22 C23 2.3(9) . . . . ?
B1 C21 C22 C23 -177.9(6) . . . . ?
C26 C21 C22 C12 -177.5(5) . . . . ?
B1 C21 C22 C12 2.3(7) . . . . ?
C13 C12 C22 C23 -1.5(11) . . . . ?
C11 C12 C22 C23 -179.8(6) . . . . ?
C13 C12 C22 C21 178.3(6) . . . . ?
C11 C12 C22 C21 0.0(7) . . . . ?
C21 C22 C23 C24 -2.3(9) . . . . ?
C12 C22 C23 C24 177.6(6) . . . . ?
C22 C23 C24 C25 0.3(9) . . . . ?
C23 C24 C25 C26 1.5(9) . . . . ?
C23 C24 C25 C27 -175.3(6) . . . . ?
C22 C21 C26 C25 -0.4(9) . . . . ?
B1 C21 C26 C25 179.9(6) . . . . ?
C24 C25 C26 C21 -1.4(9) . . . . ?
C27 C25 C26 C21 175.5(6) . . . . ?
C26 C25 C27 C28 169.4(6) . . . . ?
C24 C25 C27 C28 -13.9(8) . . . . ?
C26 C25 C27 C29 -69.6(7) . . . . ?
C24 C25 C27 C29 107.1(7) . . . . ?
C26 C25 C27 C30 48.6(8) . . . . ?
C24 C25 C27 C30 -134.6(6) . . . . ?
C41 B2 C31 C36 179.7(7) . . . . ?
C3 B2 C31 C36 0.1(12) . . . . ?
C41 B2 C31 C32 -1.9(7) . . . . ?
C3 B2 C31 C32 178.5(6) . . . . ?
C36 C31 C32 C33 -2.7(10) . . . . ?
B2 C31 C32 C33 178.6(6) . . . . ?
C36 C31 C32 C42 179.2(6) . . . . ?
B2 C31 C32 C42 0.5(7) . . . . ?
C31 C32 C33 C34 1.4(10) . . . . ?
C42 C32 C33 C34 179.0(6) . . . . ?
C32 C33 C34 C35 1.8(10) . . . . ?
C33 C34 C35 C36 -3.3(9) . . . . ?
C33 C34 C35 C37 177.8(6) . . . . ?
C32 C31 C36 C35 1.1(10) . . . . ?
B2 C31 C36 C35 179.3(6) . . . . ?
C34 C35 C36 C31 1.9(9) . . . . ?
C37 C35 C36 C31 -179.2(6) . . . . ?
C34 C35 C37 C40 88.9(7) . . . . ?
C36 C35 C37 C40 -90.0(7) . . . . ?
C34 C35 C37 C38 -32.1(9) . . . . ?
C36 C35 C37 C38 149.1(6) . . . . ?
C34 C35 C37 C39 -151.9(6) . . . . ?
C36 C35 C37 C39 29.3(8) . . . . ?
C31 B2 C41 C46 -177.8(7) . . . . ?
C3 B2 C41 C46 1.7(13) . . . . ?
C31 B2 C41 C42 2.7(7) . . . . ?
C3 B2 C41 C42 -177.8(7) . . . . ?
C46 C41 C42 C43 -0.3(9) . . . . ?
B2 C41 C42 C43 179.3(6) . . . . ?
C46 C41 C42 C32 177.9(6) . . . . ?
B2 C41 C42 C32 -2.5(7) . . . . ?
C33 C32 C42 C43 1.5(11) . . . . ?
C31 C32 C42 C43 179.4(7) . . . . ?
C33 C32 C42 C41 -176.5(7) . . . . ?
C31 C32 C42 C41 1.4(7) . . . . ?
C41 C42 C43 C44 0.3(10) . . . . ?
C32 C42 C43 C44 -177.5(6) . . . . ?
C42 C43 C44 C45 1.0(10) . . . . ?
C43 C44 C45 C46 -2.2(9) . . . . ?
C43 C44 C45 C47 176.1(6) . . . . ?
C42 C41 C46 C45 -1.0(9) . . . . ?
B2 C41 C46 C45 179.6(7) . . . . ?
C44 C45 C46 C41 2.2(9) . . . . ?
C47 C45 C46 C41 -176.1(6) . . . . ?
C44 C45 C47 C49 168.4(6) . . . . ?
C46 C45 C47 C49 -13.4(8) . . . . ?
C44 C45 C47 C50 -71.0(7) . . . . ?
C46 C45 C47 C50 107.2(7) . . . . ?
C44 C45 C47 C48 48.0(8) . . . . ?
C46 C45 C47 C48 -133.7(6) . . . . ?

_refine_diff_density_max         0.177
_refine_diff_density_min         -0.162
_refine_diff_density_rms         0.037


####################################################################### 
# 
# 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_wa2473
_database_code_depnum_ccdc_archive 'CCDC 1819692'
_audit_update_record             
;
2018-01-26 deposited with the CCDC.
2018-03-19 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         'C46 H60 B2 O, 4(C6 H6)'
_chemical_formula_sum            'C70 H84 B2 O'
_chemical_formula_weight         962.99

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'

_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                   10.4041(3)
_cell_length_b                   11.5484(3)
_cell_length_c                   25.7360(7)
_cell_angle_alpha                79.323(2)
_cell_angle_beta                 85.313(2)
_cell_angle_gamma                81.220(2)
_cell_volume                     2998.51(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    73939
_cell_measurement_theta_min      1.82
_cell_measurement_theta_max      26.85

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.067
_exptl_crystal_F_000             1044
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    0.060
_shelx_estimated_absorpt_T_min   0.986
_shelx_estimated_absorpt_T_max   0.992
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.638
_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            69450
_diffrn_reflns_av_unetI/netI     0.0254
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.812
_diffrn_reflns_theta_max         26.394
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             12158
_reflns_number_gt                10241
_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)+(0.0948P)²+1.1646P] 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         12158
_refine_ls_number_parameters     714
_refine_ls_number_restraints     84
_refine_ls_R_factor_all          0.0782
_refine_ls_R_factor_gt           0.0673
_refine_ls_wR_factor_ref         0.1838
_refine_ls_wR_factor_gt          0.1755
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.053
_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 0.14126(16) 0.64589(17) 0.24848(7) 0.0322(4) Uani 1 1 d . . . . .
B2 B 0.43264(17) 0.81270(16) 0.26120(7) 0.0315(4) Uani 1 1 d . . . . .
C1 C 0.19638(15) 0.75467(14) 0.26010(6) 0.0332(3) Uani 1 1 d . . . . .
H1A H 0.173421 0.767134 0.296946 0.040 Uiso 1 1 calc R U . . .
H1B H 0.165346 0.828073 0.235290 0.040 Uiso 1 1 calc R U . . .
C2 C 0.34617(15) 0.71570(14) 0.25096(7) 0.0340(3) Uani 1 1 d . . . . .
H2A H 0.364560 0.701769 0.214096 0.041 Uiso 1 1 calc R U . . .
H2B H 0.372119 0.639558 0.274915 0.041 Uiso 1 1 calc R U . . .
C11 C 0.11099(14) 0.61952(14) 0.19308(6) 0.0318(3) Uani 1 1 d . . . . .
C12 C 0.09341(15) 0.49837(14) 0.19942(6) 0.0336(3) Uani 1 1 d . . . . .
C13 C 0.06633(18) 0.45148(16) 0.15649(7) 0.0409(4) Uani 1 1 d . . . . .
H13 H 0.057068 0.369694 0.160370 0.049 Uiso 1 1 calc R U . . .
C14 C 0.05280(18) 0.52608(17) 0.10734(7) 0.0422(4) Uani 1 1 d . . . . .
H14 H 0.034192 0.493519 0.077952 0.051 Uiso 1 1 calc R U . . .
C15 C 0.06555(16) 0.64618(16) 0.09983(6) 0.0373(4) Uani 1 1 d . . . . .
C16 C 0.09677(15) 0.69134(15) 0.14378(6) 0.0346(3) Uani 1 1 d . . . . .
H16 H 0.108311 0.772658 0.139542 0.042 Uiso 1 1 calc R U . . .
C17 C 0.04422(19) 0.73054(18) 0.04645(7) 0.0474(4) Uani 1 1 d . . . . .
C18 C 0.0154(3) 0.6660(2) 0.00301(8) 0.0694(7) Uani 1 1 d . . . . .
H18A H -0.062574 0.627443 0.013791 0.104 Uiso 1 1 calc R U . . .
H18B H 0.000608 0.723363 -0.029846 0.104 Uiso 1 1 calc R U . . .
H18C H 0.089614 0.605592 -0.002830 0.104 Uiso 1 1 calc R U . . .
C19 C -0.0722(3) 0.8258(3) 0.05355(10) 0.0802(8) Uani 1 1 d . . . . .
H19A H -0.055896 0.868591 0.081327 0.120 Uiso 1 1 calc R U . . .
H19B H -0.084478 0.881954 0.020181 0.120 Uiso 1 1 calc R U . . .
H19C H -0.150784 0.787877 0.063672 0.120 Uiso 1 1 calc R U . . .
C20 C 0.1662(3) 0.7896(3) 0.02846(9) 0.0805(9) Uani 1 1 d . . . . .
H20A H 0.186416 0.831662 0.055877 0.121 Uiso 1 1 calc R U . . .
H20B H 0.239673 0.728622 0.022490 0.121 Uiso 1 1 calc R U . . .
H20C H 0.150667 0.846393 -0.004526 0.121 Uiso 1 1 calc R U . . .
C21 C 0.12633(15) 0.52472(14) 0.28684(6) 0.0334(3) Uani 1 1 d . . . . .
C22 C 0.10360(15) 0.44091(14) 0.25608(6) 0.0340(3) Uani 1 1 d . . . . .
C23 C 0.09123(17) 0.32527(16) 0.27992(7) 0.0413(4) Uani 1 1 d . . . . .
H23 H 0.079016 0.268029 0.259272 0.050 Uiso 1 1 calc R U . . .
C24 C 0.09699(18) 0.29398(16) 0.33493(7) 0.0452(4) Uani 1 1 d . . . . .
H24 H 0.088448 0.214447 0.351154 0.054 Uiso 1 1 calc R U . . .
C25 C 0.11474(17) 0.37460(16) 0.36689(7) 0.0409(4) Uani 1 1 d . . . . .
C26 C 0.13154(16) 0.49035(16) 0.34138(6) 0.0372(4) Uani 1 1 d . . . . .
H26 H 0.146890 0.546614 0.361991 0.045 Uiso 1 1 calc R U . . .
C27 C 0.1098(2) 0.34305(18) 0.42769(7) 0.0482(4) Uani 1 1 d . U . . .
C28 C -0.0199(17) 0.391(2) 0.4508(7) 0.073(5) Uani 0.39(2) 1 d . U P A 1
H28A H -0.043155 0.474246 0.434609 0.110 Uiso 0.39(2) 1 calc R U P A 1
H28B H -0.086042 0.344355 0.443723 0.110 Uiso 0.39(2) 1 calc R U P A 1
H28C H -0.015459 0.384428 0.489095 0.110 Uiso 0.39(2) 1 calc R U P A 1
C29 C 0.152(2) 0.2155(11) 0.4505(5) 0.087(4) Uani 0.39(2) 1 d . U P A 1
H29A H 0.237021 0.188602 0.434176 0.131 Uiso 0.39(2) 1 calc R U P A 1
H29B H 0.158482 0.207148 0.488811 0.131 Uiso 0.39(2) 1 calc R U P A 1
H29C H 0.087899 0.167075 0.443439 0.131 Uiso 0.39(2) 1 calc R U P A 1
C30 C 0.2112(12) 0.4123(10) 0.4533(4) 0.053(2) Uani 0.39(2) 1 d . U P A 1
H30A H 0.192055 0.498229 0.440832 0.079 Uiso 0.39(2) 1 calc R U P A 1
H30B H 0.200219 0.395522 0.492072 0.079 Uiso 0.39(2) 1 calc R U P A 1
H30C H 0.301045 0.383937 0.442286 0.079 Uiso 0.39(2) 1 calc R U P A 1
C28' C -0.0128(12) 0.4144(9) 0.4482(4) 0.056(2) Uani 0.61(2) 1 d . U P A 2
H28D H -0.089021 0.395570 0.433096 0.084 Uiso 0.61(2) 1 calc R U P A 2
H28E H -0.021068 0.393960 0.486861 0.084 Uiso 0.61(2) 1 calc R U P A 2
H28F H -0.007278 0.499578 0.437698 0.084 Uiso 0.61(2) 1 calc R U P A 2
C29' C 0.0891(10) 0.2081(7) 0.4459(3) 0.068(2) Uani 0.61(2) 1 d . U P A 2
H29D H 0.007021 0.195599 0.433102 0.101 Uiso 0.61(2) 1 calc R U P A 2
H29E H 0.161479 0.156798 0.431304 0.101 Uiso 0.61(2) 1 calc R U P A 2
H29F H 0.085953 0.188471 0.484692 0.101 Uiso 0.61(2) 1 calc R U P A 2
C30' C 0.2293(10) 0.3613(17) 0.4464(4) 0.102(4) Uani 0.61(2) 1 d . U P A 2
H30D H 0.301957 0.311645 0.430987 0.153 Uiso 0.61(2) 1 calc R U P A 2
H30E H 0.240920 0.445279 0.435909 0.153 Uiso 0.61(2) 1 calc R U P A 2
H30F H 0.227129 0.339660 0.485072 0.153 Uiso 0.61(2) 1 calc R U P A 2
C31 C 0.41429(14) 0.85464(14) 0.31858(6) 0.0313(3) Uani 1 1 d . . . . .
C32 C 0.39358(15) 0.97975(14) 0.31097(6) 0.0309(3) Uani 1 1 d . . . . .
C33 C 0.37489(17) 1.03852(15) 0.35418(6) 0.0381(4) Uani 1 1 d . . . . .
H33 H 0.361428 1.123016 0.348880 0.046 Uiso 1 1 calc R U . . .
C34 C 0.37613(17) 0.97245(16) 0.40511(7) 0.0400(4) Uani 1 1 d . . . . .
H34 H 0.364163 1.013140 0.434396 0.048 Uiso 1 1 calc R U . . .
C35 C 0.39432(16) 0.84853(16) 0.41464(6) 0.0373(4) Uani 1 1 d . . . . .
C36 C 0.41309(16) 0.79135(15) 0.37025(6) 0.0354(3) Uani 1 1 d . . . . .
H36 H 0.425346 0.706849 0.375702 0.043 Uiso 1 1 calc R U . . .
C37 C 0.3906(2) 0.78030(19) 0.47197(7) 0.0491(4) Uani 1 1 d . U . . .
C38 C 0.2418(15) 0.8245(15) 0.4976(5) 0.031(3) Uani 0.182(6) 1 d . U P B 1
H38A H 0.179294 0.841317 0.469758 0.047 Uiso 0.182(6) 1 calc R U P B 1
H38B H 0.215827 0.761293 0.525708 0.047 Uiso 0.182(6) 1 calc R U P B 1
H38C H 0.243185 0.896587 0.512387 0.047 Uiso 0.182(6) 1 calc R U P B 1
C39 C 0.510(3) 0.746(3) 0.4898(10) 0.134(9) Uani 0.182(6) 1 d . U P B 1
H39A H 0.504183 0.703406 0.526289 0.200 Uiso 0.182(6) 1 calc R U P B 1
H39B H 0.561411 0.694304 0.467321 0.200 Uiso 0.182(6) 1 calc R U P B 1
H39C H 0.553086 0.816859 0.488806 0.200 Uiso 0.182(6) 1 calc R U P B 1
C40 C 0.3239(18) 0.6528(12) 0.4705(5) 0.068(4) Uani 0.182(6) 1 d . U P B 1
H40A H 0.235876 0.674726 0.457548 0.102 Uiso 0.182(6) 1 calc R U P B 1
H40B H 0.378251 0.605668 0.446788 0.102 Uiso 0.182(6) 1 calc R U P B 1
H40C H 0.319588 0.605665 0.506242 0.102 Uiso 0.182(6) 1 calc R U P B 1
C38' C 0.2589(7) 0.7947(7) 0.4959(3) 0.125(3) Uani 0.818(6) 1 d . U P B 2
H38D H 0.224996 0.879609 0.492095 0.187 Uiso 0.818(6) 1 calc R U P B 2
H38E H 0.203110 0.754918 0.478091 0.187 Uiso 0.818(6) 1 calc R U P B 2
H38F H 0.259939 0.759253 0.533529 0.187 Uiso 0.818(6) 1 calc R U P B 2
C39' C 0.4736(3) 0.8354(3) 0.50667(10) 0.0633(9) Uani 0.818(6) 1 d . U P B 2
H39D H 0.564384 0.828573 0.492616 0.095 Uiso 0.818(6) 1 calc R U P B 2
H39E H 0.439031 0.919483 0.505851 0.095 Uiso 0.818(6) 1 calc R U P B 2
H39F H 0.469458 0.792543 0.543253 0.095 Uiso 0.818(6) 1 calc R U P B 2
C40' C 0.4496(6) 0.6526(3) 0.47609(11) 0.0967(17) Uani 0.818(6) 1 d . U P B 2
H40D H 0.537955 0.647960 0.459447 0.145 Uiso 0.818(6) 1 calc R U P B 2
H40E H 0.453166 0.615318 0.513483 0.145 Uiso 0.818(6) 1 calc R U P B 2
H40F H 0.396337 0.610983 0.458045 0.145 Uiso 0.818(6) 1 calc R U P B 2
C41 C 0.41754(14) 0.94137(14) 0.22266(6) 0.0307(3) Uani 1 1 d . . . . .
C42 C 0.39470(14) 1.03187(14) 0.25374(6) 0.0309(3) Uani 1 1 d . . . . .
C43 C 0.37530(17) 1.15081(15) 0.23027(7) 0.0367(4) Uani 1 1 d . . . . .
H43 H 0.360491 1.211120 0.251516 0.044 Uiso 1 1 calc R U . . .
C44 C 0.37767(17) 1.18129(15) 0.17520(7) 0.0390(4) Uani 1 1 d . . . . .
H44 H 0.364482 1.262941 0.159276 0.047 Uiso 1 1 calc R U . . .
C45 C 0.39892(16) 1.09492(15) 0.14298(6) 0.0356(3) Uani 1 1 d . . . . .
C46 C 0.41897(15) 0.97505(15) 0.16773(6) 0.0346(3) Uani 1 1 d . . . . .
H46 H 0.433980 0.914970 0.146358 0.042 Uiso 1 1 calc R U . . .
C47 C 0.40438(18) 1.13027(18) 0.08219(7) 0.0436(4) Uani 1 1 d . . . . .
C48 C 0.3525(3) 1.0398(2) 0.05635(8) 0.0659(6) Uani 1 1 d . . . . .
H48A H 0.261840 1.034241 0.069039 0.099 Uiso 1 1 calc R U . . .
H48B H 0.356758 1.065109 0.017811 0.099 Uiso 1 1 calc R U . . .
H48C H 0.405363 0.961881 0.065548 0.099 Uiso 1 1 calc R U . . .
C49 C 0.5447(2) 1.1392(3) 0.06265(9) 0.0835(9) Uani 1 1 d . . . . .
H49A H 0.577902 1.197535 0.079359 0.125 Uiso 1 1 calc R U . . .
H49B H 0.597734 1.061330 0.071853 0.125 Uiso 1 1 calc R U . . .
H49C H 0.549129 1.164558 0.024115 0.125 Uiso 1 1 calc R U . . .
C50 C 0.3200(3) 1.2504(2) 0.06458(9) 0.0752(7) Uani 1 1 d . . . . .
H50A H 0.229311 1.244836 0.077155 0.113 Uiso 1 1 calc R U . . .
H50B H 0.351582 1.312277 0.079508 0.113 Uiso 1 1 calc R U . . .
H50C H 0.325356 1.270652 0.025837 0.113 Uiso 1 1 calc R U . . .
O51 O 0.58417(11) 0.74812(10) 0.25615(5) 0.0373(3) Uani 1 1 d . . . . .
C52 C 0.68820(19) 0.8125(2) 0.26479(11) 0.0652(7) Uani 1 1 d . . . . .
H52A H 0.670263 0.897102 0.247790 0.078 Uiso 1 1 calc R U . . .
H52B H 0.696555 0.808569 0.303144 0.078 Uiso 1 1 calc R U . . .
C53 C 0.8066(3) 0.7546(3) 0.24108(18) 0.1186(16) Uani 1 1 d . . . . .
H53A H 0.854871 0.815085 0.218804 0.142 Uiso 1 1 calc R U . . .
H53B H 0.863458 0.709416 0.269160 0.142 Uiso 1 1 calc R U . . .
C54 C 0.7720(2) 0.6751(3) 0.20919(13) 0.0893(10) Uani 1 1 d . . . . .
H54A H 0.814996 0.593067 0.221432 0.107 Uiso 1 1 calc R U . . .
H54B H 0.800539 0.700196 0.171673 0.107 Uiso 1 1 calc R U . . .
C55 C 0.62887(19) 0.6793(2) 0.21451(10) 0.0628(6) Uani 1 1 d . . . . .
H55A H 0.589395 0.718070 0.180802 0.075 Uiso 1 1 calc R U . . .
H55B H 0.605106 0.597943 0.224290 0.075 Uiso 1 1 calc R U . . .
C61 C 0.6953(3) 0.4433(3) 0.1097(2) 0.1119(13) Uani 1 1 d . . . . .
H61 H 0.784947 0.411373 0.107969 0.134 Uiso 1 1 calc R U . . .
C62 C 0.6412(4) 0.5098(4) 0.0665(2) 0.144(2) Uani 1 1 d . . . . .
H62 H 0.691465 0.523886 0.034024 0.173 Uiso 1 1 calc R U . . .
C63 C 0.5118(4) 0.5573(4) 0.06979(18) 0.1305(17) Uani 1 1 d . . . . .
H63 H 0.472682 0.604607 0.039388 0.157 Uiso 1 1 calc R U . . .
C64 C 0.4396(3) 0.5372(3) 0.11600(14) 0.0862(8) Uani 1 1 d . . . . .
H64 H 0.350587 0.571132 0.118017 0.103 Uiso 1 1 calc R U . . .
C65 C 0.4935(3) 0.4699(3) 0.15847(13) 0.0816(8) Uani 1 1 d . . . . .
H65 H 0.443121 0.455014 0.190864 0.098 Uiso 1 1 calc R U . . .
C66 C 0.6241(4) 0.4215(3) 0.15520(15) 0.0974(11) Uani 1 1 d . . . . .
H66 H 0.662897 0.372869 0.185377 0.117 Uiso 1 1 calc R U . . .
C71 C 0.7616(3) 0.8545(5) 0.39344(11) 0.1048(14) Uani 1 1 d . . . . .
H71 H 0.680044 0.826239 0.394798 0.126 Uiso 1 1 calc R U . . .
C72 C 0.7659(3) 0.9707(5) 0.39325(12) 0.1048(13) Uani 1 1 d . . . . .
H72 H 0.687177 1.024217 0.394355 0.126 Uiso 1 1 calc R U . . .
C73 C 0.8802(4) 1.0111(3) 0.39152(13) 0.0951(10) Uani 1 1 d . . . . .
H73 H 0.881792 1.093407 0.390865 0.114 Uiso 1 1 calc R U . . .
C74 C 0.9935(3) 0.9364(3) 0.39069(11) 0.0782(8) Uani 1 1 d . . . . .
H74 H 1.073840 0.966130 0.390377 0.094 Uiso 1 1 calc R U . . .
C75 C 0.9931(3) 0.8185(3) 0.39029(9) 0.0730(7) Uani 1 1 d . . . . .
H75 H 1.072874 0.766383 0.389070 0.088 Uiso 1 1 calc R U . . .
C76 C 0.8771(4) 0.7759(3) 0.39165(11) 0.0907(10) Uani 1 1 d . . . . .
H76 H 0.875209 0.694026 0.391377 0.109 Uiso 1 1 calc R U . . .
C81 C 0.8511(3) 0.1174(3) 0.14505(12) 0.0808(8) Uani 1 1 d . . . . .
H81 H 0.810254 0.139174 0.112276 0.097 Uiso 1 1 calc R U . . .
C82 C 0.7769(2) 0.1037(2) 0.19107(12) 0.0740(7) Uani 1 1 d . . . . .
H82 H 0.684573 0.115418 0.190601 0.089 Uiso 1 1 calc R U . . .
C83 C 0.8366(3) 0.0726(2) 0.23839(11) 0.0672(7) Uani 1 1 d . . . . .
H83 H 0.785641 0.063210 0.270848 0.081 Uiso 1 1 calc R U . . .
C84 C 0.9716(3) 0.05487(19) 0.23862(10) 0.0621(6) Uani 1 1 d . . . . .
H84 H 1.013074 0.032754 0.271244 0.074 Uiso 1 1 calc R U . . .
C85 C 1.0443(2) 0.0692(2) 0.19216(10) 0.0620(6) Uani 1 1 d . . . . .
H85 H 1.136703 0.057708 0.192218 0.074 Uiso 1 1 calc R U . . .
C86 C 0.9841(3) 0.1001(2) 0.14541(11) 0.0730(7) Uani 1 1 d . . . . .
H86 H 1.034878 0.109783 0.112909 0.088 Uiso 1 1 calc R U . . .
C91 C 0.6061(3) 0.2999(3) 0.30600(13) 0.0835(9) Uani 1 1 d . . . . .
H91 H 0.593453 0.237737 0.288193 0.100 Uiso 1 1 calc R U . . .
C92 C 0.5006(2) 0.3625(2) 0.32919(10) 0.0621(6) Uani 1 1 d . . . . .
H92 H 0.415503 0.343393 0.327763 0.074 Uiso 1 1 calc R U . . .
C93 C 0.5196(2) 0.45215(19) 0.35420(9) 0.0596(5) Uani 1 1 d . . . . .
H93 H 0.447344 0.495892 0.370291 0.071 Uiso 1 1 calc R U . . .
C94 C 0.6434(2) 0.4797(2) 0.35624(10) 0.0653(6) Uani 1 1 d . . . . .
H94 H 0.655858 0.542321 0.373749 0.078 Uiso 1 1 calc R U . . .
C95 C 0.7489(2) 0.4169(2) 0.33305(9) 0.0599(5) Uani 1 1 d . . . . .
H95 H 0.834012 0.436350 0.334227 0.072 Uiso 1 1 calc R U . . .
C96 C 0.7300(2) 0.3266(2) 0.30843(12) 0.0746(7) Uani 1 1 d . . . . .
H96 H 0.802387 0.281916 0.292869 0.089 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 1.544(2) . ?
B1 C21 1.577(2) . ?
B1 C11 1.577(2) . ?
B2 C2 1.609(2) . ?
B2 C41 1.620(2) . ?
B2 C31 1.625(2) . ?
B2 O51 1.644(2) . ?
C1 C2 1.566(2) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C11 C16 1.387(2) . ?
C11 C12 1.416(2) . ?
C12 C13 1.383(2) . ?
C12 C22 1.491(2) . ?
C13 C14 1.396(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.390(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.410(2) . ?
C15 C17 1.541(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.526(3) . ?
C17 C20 1.530(3) . ?
C17 C19 1.530(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C26 1.389(2) . ?
C21 C22 1.415(2) . ?
C22 C23 1.383(2) . ?
C23 C24 1.399(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.392(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.406(2) . ?
C25 C27 1.538(2) . ?
C26 H26 0.9500 . ?
C27 C30' 1.428(9) . ?
C27 C29 1.494(13) . ?
C27 C28 1.496(18) . ?
C27 C28' 1.521(10) . ?
C27 C29' 1.584(8) . ?
C27 C30 1.660(10) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C28' H28D 0.9800 . ?
C28' H28E 0.9800 . ?
C28' H28F 0.9800 . ?
C29' H29D 0.9800 . ?
C29' H29E 0.9800 . ?
C29' H29F 0.9800 . ?
C30' H30D 0.9800 . ?
C30' H30E 0.9800 . ?
C30' H30F 0.9800 . ?
C31 C36 1.394(2) . ?
C31 C32 1.407(2) . ?
C32 C33 1.393(2) . ?
C32 C42 1.484(2) . ?
C33 C34 1.389(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.392(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.408(2) . ?
C35 C37 1.539(2) . ?
C36 H36 0.9500 . ?
C37 C39 1.34(2) . ?
C37 C38' 1.454(7) . ?
C37 C40' 1.496(4) . ?
C37 C39' 1.566(3) . ?
C37 C38 1.677(15) . ?
C37 C40 1.729(14) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C38' H38D 0.9800 . ?
C38' H38E 0.9800 . ?
C38' H38F 0.9800 . ?
C39' H39D 0.9800 . ?
C39' H39E 0.9800 . ?
C39' H39F 0.9800 . ?
C40' H40D 0.9800 . ?
C40' H40E 0.9800 . ?
C40' H40F 0.9800 . ?
C41 C46 1.394(2) . ?
C41 C42 1.411(2) . ?
C42 C43 1.386(2) . ?
C43 C44 1.395(2) . ?
C43 H43 0.9500 . ?
C44 C45 1.393(2) . ?
C44 H44 0.9500 . ?
C45 C46 1.404(2) . ?
C45 C47 1.541(2) . ?
C46 H46 0.9500 . ?
C47 C49 1.517(3) . ?
C47 C48 1.521(3) . ?
C47 C50 1.536(3) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
O51 C55 1.455(2) . ?
O51 C52 1.456(2) . ?
C52 C53 1.454(3) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.440(4) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.479(3) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C61 C66 1.338(5) . ?
C61 C62 1.340(6) . ?
C61 H61 0.9500 . ?
C62 C63 1.376(5) . ?
C62 H62 0.9500 . ?
C63 C64 1.356(5) . ?
C63 H63 0.9500 . ?
C64 C65 1.328(4) . ?
C64 H64 0.9500 . ?
C65 C66 1.390(5) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C71 C72 1.349(6) . ?
C71 C76 1.394(5) . ?
C71 H71 0.9500 . ?
C72 C73 1.336(5) . ?
C72 H72 0.9500 . ?
C73 C74 1.352(4) . ?
C73 H73 0.9500 . ?
C74 C75 1.364(4) . ?
C74 H74 0.9500 . ?
C75 C76 1.367(4) . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?
C81 C82 1.357(4) . ?
C81 C86 1.368(4) . ?
C81 H81 0.9500 . ?
C82 C83 1.376(4) . ?
C82 H82 0.9500 . ?
C83 C84 1.388(4) . ?
C83 H83 0.9500 . ?
C84 C85 1.359(3) . ?
C84 H84 0.9500 . ?
C85 C86 1.365(4) . ?
C85 H85 0.9500 . ?
C86 H86 0.9500 . ?
C91 C92 1.376(3) . ?
C91 C96 1.380(4) . ?
C91 H91 0.9500 . ?
C92 C93 1.362(3) . ?
C92 H92 0.9500 . ?
C93 C94 1.380(3) . ?
C93 H93 0.9500 . ?
C94 C95 1.378(3) . ?
C94 H94 0.9500 . ?
C95 C96 1.362(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 C21 128.31(14) . . ?
C1 B1 C11 128.02(14) . . ?
C21 B1 C11 102.81(13) . . ?
C2 B2 C41 118.13(13) . . ?
C2 B2 C31 118.02(13) . . ?
C41 B2 C31 99.97(12) . . ?
C2 B2 O51 104.82(12) . . ?
C41 B2 O51 109.21(12) . . ?
C31 B2 O51 106.07(12) . . ?
B1 C1 C2 101.09(12) . . ?
B1 C1 H1A 111.6 . . ?
C2 C1 H1A 111.6 . . ?
B1 C1 H1B 111.6 . . ?
C2 C1 H1B 111.6 . . ?
H1A C1 H1B 109.4 . . ?
C1 C2 B2 113.04(13) . . ?
C1 C2 H2A 109.0 . . ?
B2 C2 H2A 109.0 . . ?
C1 C2 H2B 109.0 . . ?
B2 C2 H2B 109.0 . . ?
H2A C2 H2B 107.8 . . ?
C16 C11 C12 119.30(14) . . ?
C16 C11 B1 132.31(15) . . ?
C12 C11 B1 108.37(14) . . ?
C13 C12 C11 120.25(15) . . ?
C13 C12 C22 129.64(15) . . ?
C11 C12 C22 110.07(14) . . ?
C12 C13 C14 119.04(16) . . ?
C12 C13 H13 120.5 . . ?
C14 C13 H13 120.5 . . ?
C15 C14 C13 122.44(16) . . ?
C15 C14 H14 118.8 . . ?
C13 C14 H14 118.8 . . ?
C14 C15 C16 117.55(15) . . ?
C14 C15 C17 122.83(15) . . ?
C16 C15 C17 119.60(16) . . ?
C11 C16 C15 121.36(15) . . ?
C11 C16 H16 119.3 . . ?
C15 C16 H16 119.3 . . ?
C18 C17 C20 108.20(19) . . ?
C18 C17 C19 107.98(19) . . ?
C20 C17 C19 109.7(2) . . ?
C18 C17 C15 112.47(17) . . ?
C20 C17 C15 109.67(16) . . ?
C19 C17 C15 108.75(17) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C26 C21 C22 119.14(15) . . ?
C26 C21 B1 132.53(15) . . ?
C22 C21 B1 108.34(14) . . ?
C23 C22 C21 120.28(15) . . ?
C23 C22 C12 129.53(15) . . ?
C21 C22 C12 110.18(14) . . ?
C22 C23 C24 118.91(17) . . ?
C22 C23 H23 120.5 . . ?
C24 C23 H23 120.5 . . ?
C25 C24 C23 122.70(16) . . ?
C25 C24 H24 118.7 . . ?
C23 C24 H24 118.7 . . ?
C24 C25 C26 117.09(16) . . ?
C24 C25 C27 122.65(16) . . ?
C26 C25 C27 120.19(17) . . ?
C21 C26 C25 121.81(16) . . ?
C21 C26 H26 119.1 . . ?
C25 C26 H26 119.1 . . ?
C29 C27 C28 112.6(10) . . ?
C30' C27 C28' 115.8(9) . . ?
C30' C27 C25 109.3(4) . . ?
C29 C27 C25 116.0(5) . . ?
C28 C27 C25 110.7(7) . . ?
C28' C27 C25 107.2(4) . . ?
C30' C27 C29' 109.5(5) . . ?
C28' C27 C29' 105.0(5) . . ?
C25 C27 C29' 109.8(4) . . ?
C29 C27 C30 102.4(7) . . ?
C28 C27 C30 102.4(8) . . ?
C25 C27 C30 111.7(4) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C27 C28' H28D 109.5 . . ?
C27 C28' H28E 109.5 . . ?
H28D C28' H28E 109.5 . . ?
C27 C28' H28F 109.5 . . ?
H28D C28' H28F 109.5 . . ?
H28E C28' H28F 109.5 . . ?
C27 C29' H29D 109.5 . . ?
C27 C29' H29E 109.5 . . ?
H29D C29' H29E 109.5 . . ?
C27 C29' H29F 109.5 . . ?
H29D C29' H29F 109.5 . . ?
H29E C29' H29F 109.5 . . ?
C27 C30' H30D 109.5 . . ?
C27 C30' H30E 109.5 . . ?
H30D C30' H30E 109.5 . . ?
C27 C30' H30F 109.5 . . ?
H30D C30' H30F 109.5 . . ?
H30E C30' H30F 109.5 . . ?
C36 C31 C32 118.41(14) . . ?
C36 C31 B2 132.46(14) . . ?
C32 C31 B2 109.11(13) . . ?
C33 C32 C31 120.56(14) . . ?
C33 C32 C42 128.45(15) . . ?
C31 C32 C42 110.99(13) . . ?
C34 C33 C32 119.39(16) . . ?
C34 C33 H33 120.3 . . ?
C32 C33 H33 120.3 . . ?
C33 C34 C35 122.15(15) . . ?
C33 C34 H34 118.9 . . ?
C35 C34 H34 118.9 . . ?
C34 C35 C36 117.29(15) . . ?
C34 C35 C37 119.74(15) . . ?
C36 C35 C37 122.96(16) . . ?
C31 C36 C35 122.18(15) . . ?
C31 C36 H36 118.9 . . ?
C35 C36 H36 118.9 . . ?
C38' C37 C40' 112.8(4) . . ?
C39 C37 C35 111.8(11) . . ?
C38' C37 C35 110.4(3) . . ?
C40' C37 C35 112.60(18) . . ?
C38' C37 C39' 105.2(4) . . ?
C40' C37 C39' 105.5(2) . . ?
C35 C37 C39' 109.90(17) . . ?
C39 C37 C38 136.6(14) . . ?
C35 C37 C38 105.0(5) . . ?
C39 C37 C40 107.5(14) . . ?
C35 C37 C40 106.2(4) . . ?
C38 C37 C40 82.5(8) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C37 C38' H38D 109.5 . . ?
C37 C38' H38E 109.5 . . ?
H38D C38' H38E 109.5 . . ?
C37 C38' H38F 109.5 . . ?
H38D C38' H38F 109.5 . . ?
H38E C38' H38F 109.5 . . ?
C37 C39' H39D 109.5 . . ?
C37 C39' H39E 109.5 . . ?
H39D C39' H39E 109.5 . . ?
C37 C39' H39F 109.5 . . ?
H39D C39' H39F 109.5 . . ?
H39E C39' H39F 109.5 . . ?
C37 C40' H40D 109.5 . . ?
C37 C40' H40E 109.5 . . ?
H40D C40' H40E 109.5 . . ?
C37 C40' H40F 109.5 . . ?
H40D C40' H40F 109.5 . . ?
H40E C40' H40F 109.5 . . ?
C46 C41 C42 118.12(14) . . ?
C46 C41 B2 132.57(14) . . ?
C42 C41 B2 109.28(13) . . ?
C43 C42 C41 120.87(14) . . ?
C43 C42 C32 128.48(14) . . ?
C41 C42 C32 110.65(13) . . ?
C42 C43 C44 119.48(15) . . ?
C42 C43 H43 120.3 . . ?
C44 C43 H43 120.3 . . ?
C45 C44 C43 121.61(16) . . ?
C45 C44 H44 119.2 . . ?
C43 C44 H44 119.2 . . ?
C44 C45 C46 117.81(15) . . ?
C44 C45 C47 120.90(15) . . ?
C46 C45 C47 121.26(15) . . ?
C41 C46 C45 122.11(15) . . ?
C41 C46 H46 118.9 . . ?
C45 C46 H46 118.9 . . ?
C49 C47 C48 109.6(2) . . ?
C49 C47 C50 109.3(2) . . ?
C48 C47 C50 106.49(19) . . ?
C49 C47 C45 108.63(15) . . ?
C48 C47 C45 111.51(15) . . ?
C50 C47 C45 111.22(16) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C55 O51 C52 108.47(14) . . ?
C55 O51 B2 121.38(13) . . ?
C52 O51 B2 118.64(13) . . ?
C53 C52 O51 106.09(18) . . ?
C53 C52 H52A 110.5 . . ?
O51 C52 H52A 110.5 . . ?
C53 C52 H52B 110.5 . . ?
O51 C52 H52B 110.5 . . ?
H52A C52 H52B 108.7 . . ?
C54 C53 C52 108.8(2) . . ?
C54 C53 H53A 109.9 . . ?
C52 C53 H53A 109.9 . . ?
C54 C53 H53B 109.9 . . ?
C52 C53 H53B 109.9 . . ?
H53A C53 H53B 108.3 . . ?
C53 C54 C55 107.8(2) . . ?
C53 C54 H54A 110.1 . . ?
C55 C54 H54A 110.1 . . ?
C53 C54 H54B 110.1 . . ?
C55 C54 H54B 110.1 . . ?
H54A C54 H54B 108.5 . . ?
O51 C55 C54 105.85(17) . . ?
O51 C55 H55A 110.6 . . ?
C54 C55 H55A 110.6 . . ?
O51 C55 H55B 110.6 . . ?
C54 C55 H55B 110.6 . . ?
H55A C55 H55B 108.7 . . ?
C66 C61 C62 120.6(3) . . ?
C66 C61 H61 119.7 . . ?
C62 C61 H61 119.7 . . ?
C61 C62 C63 119.1(4) . . ?
C61 C62 H62 120.5 . . ?
C63 C62 H62 120.5 . . ?
C64 C63 C62 120.7(4) . . ?
C64 C63 H63 119.7 . . ?
C62 C63 H63 119.7 . . ?
C65 C64 C63 119.9(3) . . ?
C65 C64 H64 120.1 . . ?
C63 C64 H64 120.1 . . ?
C64 C65 C66 119.6(3) . . ?
C64 C65 H65 120.2 . . ?
C66 C65 H65 120.2 . . ?
C61 C66 C65 120.2(3) . . ?
C61 C66 H66 119.9 . . ?
C65 C66 H66 119.9 . . ?
C72 C71 C76 119.8(3) . . ?
C72 C71 H71 120.1 . . ?
C76 C71 H71 120.1 . . ?
C73 C72 C71 120.5(3) . . ?
C73 C72 H72 119.7 . . ?
C71 C72 H72 119.7 . . ?
C72 C73 C74 120.8(4) . . ?
C72 C73 H73 119.6 . . ?
C74 C73 H73 119.6 . . ?
C73 C74 C75 120.4(3) . . ?
C73 C74 H74 119.8 . . ?
C75 C74 H74 119.8 . . ?
C74 C75 C76 119.5(3) . . ?
C74 C75 H75 120.2 . . ?
C76 C75 H75 120.2 . . ?
C75 C76 C71 119.0(3) . . ?
C75 C76 H76 120.5 . . ?
C71 C76 H76 120.5 . . ?
C82 C81 C86 120.6(3) . . ?
C82 C81 H81 119.7 . . ?
C86 C81 H81 119.7 . . ?
C81 C82 C83 119.4(2) . . ?
C81 C82 H82 120.3 . . ?
C83 C82 H82 120.3 . . ?
C82 C83 C84 119.9(2) . . ?
C82 C83 H83 120.1 . . ?
C84 C83 H83 120.1 . . ?
C85 C84 C83 120.0(2) . . ?
C85 C84 H84 120.0 . . ?
C83 C84 H84 120.0 . . ?
C84 C85 C86 119.7(2) . . ?
C84 C85 H85 120.1 . . ?
C86 C85 H85 120.1 . . ?
C85 C86 C81 120.4(2) . . ?
C85 C86 H86 119.8 . . ?
C81 C86 H86 119.8 . . ?
C92 C91 C96 120.5(2) . . ?
C92 C91 H91 119.8 . . ?
C96 C91 H91 119.8 . . ?
C93 C92 C91 119.3(2) . . ?
C93 C92 H92 120.3 . . ?
C91 C92 H92 120.3 . . ?
C92 C93 C94 120.2(2) . . ?
C92 C93 H93 119.9 . . ?
C94 C93 H93 119.9 . . ?
C95 C94 C93 120.4(2) . . ?
C95 C94 H94 119.8 . . ?
C93 C94 H94 119.8 . . ?
C96 C95 C94 119.3(2) . . ?
C96 C95 H95 120.4 . . ?
C94 C95 H95 120.4 . . ?
C95 C96 C91 120.2(2) . . ?
C95 C96 H96 119.9 . . ?
C91 C96 H96 119.9 . . ?

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 B1 C1 C2 82.90(18) . . . . ?
C11 B1 C1 C2 -84.59(18) . . . . ?
B1 C1 C2 B2 -179.12(13) . . . . ?
C41 B2 C2 C1 -64.41(18) . . . . ?
C31 B2 C2 C1 56.05(19) . . . . ?
O51 B2 C2 C1 173.76(12) . . . . ?
C1 B1 C11 C16 -16.3(3) . . . . ?
C21 B1 C11 C16 173.69(16) . . . . ?
C1 B1 C11 C12 165.52(15) . . . . ?
C21 B1 C11 C12 -4.45(16) . . . . ?
C16 C11 C12 C13 2.0(2) . . . . ?
B1 C11 C12 C13 -179.59(15) . . . . ?
C16 C11 C12 C22 -175.85(14) . . . . ?
B1 C11 C12 C22 2.57(17) . . . . ?
C11 C12 C13 C14 -1.9(3) . . . . ?
C22 C12 C13 C14 175.46(16) . . . . ?
C12 C13 C14 C15 0.0(3) . . . . ?
C13 C14 C15 C16 1.7(3) . . . . ?
C13 C14 C15 C17 -176.93(17) . . . . ?
C12 C11 C16 C15 -0.2(2) . . . . ?
B1 C11 C16 C15 -178.15(16) . . . . ?
C14 C15 C16 C11 -1.6(2) . . . . ?
C17 C15 C16 C11 177.08(15) . . . . ?
C14 C15 C17 C18 -3.1(3) . . . . ?
C16 C15 C17 C18 178.26(18) . . . . ?
C14 C15 C17 C20 -123.5(2) . . . . ?
C16 C15 C17 C20 57.8(2) . . . . ?
C14 C15 C17 C19 116.4(2) . . . . ?
C16 C15 C17 C19 -62.2(2) . . . . ?
C1 B1 C21 C26 14.9(3) . . . . ?
C11 B1 C21 C26 -175.16(16) . . . . ?
C1 B1 C21 C22 -165.08(15) . . . . ?
C11 B1 C21 C22 4.84(16) . . . . ?
C26 C21 C22 C23 -2.2(2) . . . . ?
B1 C21 C22 C23 177.81(15) . . . . ?
C26 C21 C22 C12 176.40(14) . . . . ?
B1 C21 C22 C12 -3.60(17) . . . . ?
C13 C12 C22 C23 1.5(3) . . . . ?
C11 C12 C22 C23 179.09(16) . . . . ?
C13 C12 C22 C21 -176.91(17) . . . . ?
C11 C12 C22 C21 0.66(18) . . . . ?
C21 C22 C23 C24 2.2(2) . . . . ?
C12 C22 C23 C24 -176.07(16) . . . . ?
C22 C23 C24 C25 0.0(3) . . . . ?
C23 C24 C25 C26 -2.2(3) . . . . ?
C23 C24 C25 C27 174.81(17) . . . . ?
C22 C21 C26 C25 -0.1(2) . . . . ?
B1 C21 C26 C25 179.94(16) . . . . ?
C24 C25 C26 C21 2.2(2) . . . . ?
C27 C25 C26 C21 -174.87(15) . . . . ?
C24 C25 C27 C30' 122.8(9) . . . . ?
C26 C25 C27 C30' -60.3(9) . . . . ?
C24 C25 C27 C29 30.0(11) . . . . ?
C26 C25 C27 C29 -153.2(11) . . . . ?
C24 C25 C27 C28 -99.9(9) . . . . ?
C26 C25 C27 C28 77.0(9) . . . . ?
C24 C25 C27 C28' -110.9(5) . . . . ?
C26 C25 C27 C28' 66.0(5) . . . . ?
C24 C25 C27 C29' 2.7(4) . . . . ?
C26 C25 C27 C29' 179.5(4) . . . . ?
C24 C25 C27 C30 146.7(5) . . . . ?
C26 C25 C27 C30 -36.4(5) . . . . ?
C2 B2 C31 C36 49.2(2) . . . . ?
C41 B2 C31 C36 178.64(16) . . . . ?
O51 B2 C31 C36 -67.9(2) . . . . ?
C2 B2 C31 C32 -129.34(15) . . . . ?
C41 B2 C31 C32 0.13(15) . . . . ?
O51 B2 C31 C32 113.60(13) . . . . ?
C36 C31 C32 C33 1.2(2) . . . . ?
B2 C31 C32 C33 179.97(14) . . . . ?
C36 C31 C32 C42 -178.52(13) . . . . ?
B2 C31 C32 C42 0.23(17) . . . . ?
C31 C32 C33 C34 -0.4(2) . . . . ?
C42 C32 C33 C34 179.34(15) . . . . ?
C32 C33 C34 C35 -0.6(3) . . . . ?
C33 C34 C35 C36 0.6(3) . . . . ?
C33 C34 C35 C37 -178.17(17) . . . . ?
C32 C31 C36 C35 -1.2(2) . . . . ?
B2 C31 C36 C35 -179.59(16) . . . . ?
C34 C35 C36 C31 0.3(2) . . . . ?
C37 C35 C36 C31 179.05(16) . . . . ?
C34 C35 C37 C39 -96.6(16) . . . . ?
C36 C35 C37 C39 84.6(16) . . . . ?
C34 C35 C37 C38' 69.9(4) . . . . ?
C36 C35 C37 C38' -108.9(4) . . . . ?
C34 C35 C37 C40' -163.0(3) . . . . ?
C36 C35 C37 C40' 18.2(3) . . . . ?
C34 C35 C37 C39' -45.7(3) . . . . ?
C36 C35 C37 C39' 135.5(2) . . . . ?
C34 C35 C37 C38 59.9(5) . . . . ?
C36 C35 C37 C38 -118.8(5) . . . . ?
C34 C35 C37 C40 146.4(6) . . . . ?
C36 C35 C37 C40 -32.4(7) . . . . ?
C2 B2 C41 C46 -48.7(2) . . . . ?
C31 B2 C41 C46 -178.13(16) . . . . ?
O51 B2 C41 C46 70.8(2) . . . . ?
C2 B2 C41 C42 128.94(15) . . . . ?
C31 B2 C41 C42 -0.47(15) . . . . ?
O51 B2 C41 C42 -111.50(13) . . . . ?
C46 C41 C42 C43 -0.5(2) . . . . ?
B2 C41 C42 C43 -178.55(14) . . . . ?
C46 C41 C42 C32 178.69(13) . . . . ?
B2 C41 C42 C32 0.64(17) . . . . ?
C33 C32 C42 C43 -1.2(3) . . . . ?
C31 C32 C42 C43 178.55(15) . . . . ?
C33 C32 C42 C41 179.72(16) . . . . ?
C31 C32 C42 C41 -0.56(18) . . . . ?
C41 C42 C43 C44 0.4(2) . . . . ?
C32 C42 C43 C44 -178.67(15) . . . . ?
C42 C43 C44 C45 0.1(3) . . . . ?
C43 C44 C45 C46 -0.4(2) . . . . ?
C43 C44 C45 C47 -178.57(16) . . . . ?
C42 C41 C46 C45 0.2(2) . . . . ?
B2 C41 C46 C45 177.68(15) . . . . ?
C44 C45 C46 C41 0.3(2) . . . . ?
C47 C45 C46 C41 178.42(15) . . . . ?
C44 C45 C47 C49 91.3(2) . . . . ?
C46 C45 C47 C49 -86.7(2) . . . . ?
C44 C45 C47 C48 -147.71(19) . . . . ?
C46 C45 C47 C48 34.2(2) . . . . ?
C44 C45 C47 C50 -29.0(2) . . . . ?
C46 C45 C47 C50 152.90(19) . . . . ?
C2 B2 O51 C55 42.5(2) . . . . ?
C41 B2 O51 C55 -85.04(19) . . . . ?
C31 B2 O51 C55 168.03(17) . . . . ?
C2 B2 O51 C52 -178.45(16) . . . . ?
C41 B2 O51 C52 54.1(2) . . . . ?
C31 B2 O51 C52 -52.9(2) . . . . ?
C55 O51 C52 C53 -17.5(3) . . . . ?
B2 O51 C52 C53 -161.4(2) . . . . ?
O51 C52 C53 C54 12.1(4) . . . . ?
C52 C53 C54 C55 -2.2(5) . . . . ?
C52 O51 C55 C54 16.1(3) . . . . ?
B2 O51 C55 C54 158.8(2) . . . . ?
C53 C54 C55 O51 -8.5(4) . . . . ?
C66 C61 C62 C63 1.2(8) . . . . ?
C61 C62 C63 C64 -0.1(8) . . . . ?
C62 C63 C64 C65 -0.7(7) . . . . ?
C63 C64 C65 C66 0.6(5) . . . . ?
C62 C61 C66 C65 -1.4(6) . . . . ?
C64 C65 C66 C61 0.5(5) . . . . ?
C76 C71 C72 C73 -0.2(5) . . . . ?
C71 C72 C73 C74 -0.9(5) . . . . ?
C72 C73 C74 C75 1.6(5) . . . . ?
C73 C74 C75 C76 -1.1(4) . . . . ?
C74 C75 C76 C71 0.0(4) . . . . ?
C72 C71 C76 C75 0.7(4) . . . . ?
C86 C81 C82 C83 0.3(5) . . . . ?
C81 C82 C83 C84 -0.4(4) . . . . ?
C82 C83 C84 C85 0.5(3) . . . . ?
C83 C84 C85 C86 -0.5(4) . . . . ?
C84 C85 C86 C81 0.3(4) . . . . ?
C82 C81 C86 C85 -0.2(5) . . . . ?
C96 C91 C92 C93 0.6(5) . . . . ?
C91 C92 C93 C94 0.0(4) . . . . ?
C92 C93 C94 C95 0.0(4) . . . . ?
C93 C94 C95 C96 -0.5(4) . . . . ?
C94 C95 C96 C91 1.1(4) . . . . ?
C92 C91 C96 C95 -1.2(5) . . . . ?

_refine_diff_density_max         0.539
_refine_diff_density_min         -0.424
_refine_diff_density_rms         0.042


