#------------------------------------------------------------------------------
#$Date: 2023-03-04 19:52:36 +0200 (Sat, 04 Mar 2023) $
#$Revision: 281359 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/81/1568187.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1568187
loop_
_publ_author_name
'Prey, Sven E.'
'Herok, Christoph'
'Fantuzzi, Felipe'
'Bolte, Michael'
'Lerner, Hans-Wolfram'
'Engels, Bernd'
'Wagner, Matthias'
_publ_section_title
;
 Multifaceted behavior of a doubly reduced arylborane in B-H-bond
 activation and hydroboration catalysis.
;
_journal_issue                   4
_journal_name_full               'Chemical science'
_journal_page_first              849
_journal_page_last               860
_journal_paper_doi               10.1039/d2sc05518j
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C28 H42 B3 Li O4'
_chemical_formula_sum            'C28 H42 B3 Li O4'
_chemical_formula_weight         481.98
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-09-15 deposited with the CCDC.	2022-12-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.002(2)
_cell_angle_gamma                90
_cell_formula_units_Z            28
_cell_length_a                   29.1123(6)
_cell_length_b                   15.8326(3)
_cell_length_c                   43.5324(10)
_cell_measurement_reflns_used    98655
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.97
_cell_measurement_theta_min      1.84
_cell_volume                     19626.5(7)
_computing_cell_refinement       'X-Area (Stoe & Cie, 2001)'
_computing_data_collection       'X-Area (Stoe & Cie, 2001)'
_computing_data_reduction        'X-Area (Stoe & Cie, 2001)'
_computing_molecular_graphics    'XP in SHELXTL-Plus (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0783
_diffrn_reflns_av_unetI/netI     0.0485
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            203002
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         1.834
_diffrn_source                   'Genix 3D I\mS microfocus X-ray source'
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.508
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'X-Area (Stoe & Cie, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.142
_exptl_crystal_description       block
_exptl_crystal_F_000             7280
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.260
_refine_diff_density_max         0.446
_refine_diff_density_min         -0.327
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2345
_refine_ls_number_reflns         34632
_refine_ls_number_restraints     135
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.1499
_refine_ls_R_factor_gt           0.0801
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1566P)²+2.5546P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2172
_refine_ls_wR_factor_ref         0.2751
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17833
_reflns_number_total             34632
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc05518j3.cif
_cod_data_source_block           wa3054
_cod_depositor_comments
'Adding full bibliography for 1568181--1568189.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1568187
_shelx_shelxl_version_number     2018/3
_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. 
;
_shelx_estimated_absorpt_t_min   0.980
_shelx_estimated_absorpt_t_max   0.982
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'
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 0.50247(16) 0.2361(3) 0.70559(12) 0.0496(12) Uani 1 1 d . . . . .
B1 B 0.57567(11) 0.2699(2) 0.65854(8) 0.0427(8) Uani 1 1 d . . . . .
B2 B 0.51688(15) 0.1105(3) 0.63720(9) 0.0628(11) Uani 1 1 d . . . . .
B3 B 0.59432(11) 0.2828(2) 0.69838(8) 0.0412(8) Uani 1 1 d . . . . .
O1 O 0.56685(6) 0.26935(12) 0.72088(4) 0.0429(5) Uani 1 1 d . . . . .
O2 O 0.63885(7) 0.30675(14) 0.71351(5) 0.0542(5) Uani 1 1 d . . . . .
C1 C 0.51918(10) 0.2695(2) 0.64999(6) 0.0487(7) Uani 1 1 d . . . . .
C2 C 0.49211(11) 0.1953(2) 0.64190(7) 0.0583(9) Uani 1 1 d . . . . .
C3 C 0.44238(13) 0.2027(3) 0.63557(8) 0.0878(14) Uani 1 1 d . . . . .
H3 H 0.424157 0.152889 0.630546 0.105 Uiso 1 1 calc R U . . .
C4 C 0.41924(14) 0.2781(4) 0.63633(9) 0.111(2) Uani 1 1 d . . . . .
H4 H 0.385906 0.280701 0.631894 0.133 Uiso 1 1 calc R U . . .
C5 C 0.44604(15) 0.3499(4) 0.64375(9) 0.0982(16) Uani 1 1 d . . . . .
H5 H 0.430955 0.403127 0.643830 0.118 Uiso 1 1 calc R U . . .
C6 C 0.49389(12) 0.3458(3) 0.65100(8) 0.0733(11) Uani 1 1 d . . . . .
H6 H 0.511081 0.396245 0.656985 0.088 Uiso 1 1 calc R U . . .
C7 C 0.59687(12) 0.3495(2) 0.64142(8) 0.0611(9) Uani 1 1 d . . . . .
H7A H 0.631260 0.348377 0.646985 0.092 Uiso 1 1 calc R U . . .
H7B H 0.586479 0.344708 0.618586 0.092 Uiso 1 1 calc R U . . .
H7C H 0.585483 0.402844 0.648514 0.092 Uiso 1 1 calc R U . . .
C11 C 0.59796(10) 0.18203(18) 0.65002(6) 0.0451(7) Uani 1 1 d . . . . .
C12 C 0.57057(12) 0.10910(19) 0.63945(7) 0.0538(8) Uani 1 1 d . . . . .
C13 C 0.59384(17) 0.0363(2) 0.63096(8) 0.0802(12) Uani 1 1 d . . . . .
H13 H 0.575767 -0.012514 0.623814 0.096 Uiso 1 1 calc R U . . .
C14 C 0.64138(19) 0.0342(3) 0.63275(9) 0.0936(15) Uani 1 1 d . . . . .
H14 H 0.655767 -0.014759 0.626318 0.112 Uiso 1 1 calc R U . . .
C15 C 0.66801(15) 0.1034(3) 0.64394(9) 0.0806(12) Uani 1 1 d . . . . .
H15 H 0.701090 0.101785 0.645759 0.097 Uiso 1 1 calc R U . . .
C16 C 0.64719(11) 0.1755(2) 0.65257(8) 0.0595(9) Uani 1 1 d . . . . .
H16 H 0.666482 0.222263 0.660476 0.071 Uiso 1 1 calc R U . . .
C17 C 0.48674(17) 0.0280(3) 0.62773(10) 0.1093(17) Uani 1 1 d . . . . .
H17A H 0.474774 0.027412 0.604958 0.164 Uiso 1 1 calc R U . . .
H17B H 0.460304 0.027324 0.638468 0.164 Uiso 1 1 calc R U . . .
H17C H 0.506428 -0.021875 0.633883 0.164 Uiso 1 1 calc R U . . .
C21 C 0.59294(10) 0.2996(2) 0.75141(7) 0.0481(7) Uani 1 1 d . . . . .
C22 C 0.64395(10) 0.2929(2) 0.74714(7) 0.0494(7) Uani 1 1 d . . . . .
C23 C 0.58083(11) 0.2454(2) 0.77718(7) 0.0620(9) Uani 1 1 d . . . . .
H23A H 0.598200 0.265435 0.797610 0.093 Uiso 1 1 calc R U . . .
H23B H 0.547035 0.248911 0.776525 0.093 Uiso 1 1 calc R U . . .
H23C H 0.589418 0.186580 0.774119 0.093 Uiso 1 1 calc R U . . .
C24 C 0.57732(12) 0.3913(2) 0.75488(8) 0.0723(10) Uani 1 1 d . . . . .
H24A H 0.594002 0.414045 0.775075 0.108 Uiso 1 1 calc R U . . .
H24B H 0.584593 0.425622 0.737769 0.108 Uiso 1 1 calc R U . . .
H24C H 0.543423 0.392713 0.754019 0.108 Uiso 1 1 calc R U . . .
C25 C 0.67661(12) 0.3600(2) 0.76440(8) 0.0707(10) Uani 1 1 d . . . . .
H25A H 0.680453 0.351655 0.787094 0.106 Uiso 1 1 calc R U . . .
H25B H 0.707268 0.355659 0.758548 0.106 Uiso 1 1 calc R U . . .
H25C H 0.663232 0.416046 0.758697 0.106 Uiso 1 1 calc R U . . .
C26 C 0.66414(12) 0.2049(2) 0.75438(8) 0.0676(10) Uani 1 1 d . . . . .
H26A H 0.668013 0.193671 0.776911 0.101 Uiso 1 1 calc R U . . .
H26B H 0.642703 0.163137 0.742504 0.101 Uiso 1 1 calc R U . . .
H26C H 0.694721 0.201219 0.748396 0.101 Uiso 1 1 calc R U . . .
O31 O 0.45776(7) 0.29677(14) 0.72536(5) 0.0565(6) Uani 1 1 d . . . . .
C32 C 0.44198(13) 0.3821(2) 0.71922(9) 0.0730(10) Uani 1 1 d . . . . .
H32A H 0.412314 0.383561 0.703252 0.088 Uiso 1 1 calc R U . . .
H32B H 0.465878 0.415895 0.711515 0.088 Uiso 1 1 calc R U . . .
C33 C 0.43436(16) 0.4167(3) 0.75067(10) 0.0974(15) Uani 1 1 d . . . . .
H33A H 0.455962 0.464433 0.757742 0.117 Uiso 1 1 calc R U . . .
H33B H 0.401654 0.436770 0.748642 0.117 Uiso 1 1 calc R U . . .
C34 C 0.44419(13) 0.3452(3) 0.77342(9) 0.0763(11) Uani 1 1 d . . . . .
H34A H 0.420464 0.342512 0.786713 0.092 Uiso 1 1 calc R U . . .
H34B H 0.475799 0.350584 0.787091 0.092 Uiso 1 1 calc R U . . .
C35 C 0.44132(12) 0.2694(2) 0.75266(8) 0.0658(9) Uani 1 1 d . . . . .
H35A H 0.461322 0.223276 0.763480 0.079 Uiso 1 1 calc R U . . .
H35B H 0.408556 0.248850 0.746727 0.079 Uiso 1 1 calc R U . . .
O41 O 0.49513(7) 0.11900(13) 0.71626(5) 0.0560(6) Uani 1 1 d . . . . .
C42 C 0.4562(3) 0.0765(6) 0.7247(4) 0.052(3) Uani 0.53(2) 1 d . U P A 1
H42A H 0.426429 0.106424 0.716219 0.062 Uiso 0.53(2) 1 calc R U P A 1
H42B H 0.460389 0.071957 0.747785 0.062 Uiso 0.53(2) 1 calc R U P A 1
C42' C 0.4487(4) 0.0765(7) 0.7079(5) 0.065(3) Uani 0.47(2) 1 d . U P A 2
H42C H 0.428639 0.093543 0.722585 0.078 Uiso 0.47(2) 1 calc R U P A 2
H42D H 0.432568 0.092408 0.686309 0.078 Uiso 0.47(2) 1 calc R U P A 2
C43 C 0.45671(12) -0.0107(2) 0.70969(11) 0.0825(12) Uani 1 1 d . . . . .
H43I H 0.442406 -0.053672 0.721304 0.099 Uiso 0.53(2) 1 calc R U P A 1
H43J H 0.439692 -0.010036 0.687496 0.099 Uiso 0.53(2) 1 calc R U P A 1
H43K H 0.438313 -0.038668 0.690743 0.099 Uiso 0.47(2) 1 calc R U P A 2
H43L H 0.446534 -0.033938 0.728308 0.099 Uiso 0.47(2) 1 calc R U P A 2
C44 C 0.50808(11) -0.0274(2) 0.71216(9) 0.0640(9) Uani 1 1 d . . . . .
H44A H 0.519657 -0.069555 0.728767 0.077 Uiso 1 1 calc R U . . .
H44B H 0.514103 -0.048659 0.691977 0.077 Uiso 1 1 calc R U . . .
C45 C 0.53153(10) 0.0563(2) 0.72030(9) 0.0622(9) Uani 1 1 d . . . . .
H45A H 0.549390 0.056012 0.742290 0.075 Uiso 1 1 calc R U . . .
H45B H 0.553550 0.068338 0.706319 0.075 Uiso 1 1 calc R U . . .
Li1A Li 0.36035(17) 0.2788(3) 0.28027(12) 0.0488(12) Uani 1 1 d . . . . .
B1A B 0.43160(11) 0.2581(2) 0.22989(7) 0.0402(7) Uani 1 1 d . . . . .
B2A B 0.37809(13) 0.0959(2) 0.20414(8) 0.0523(9) Uani 1 1 d . . . . .
B3A B 0.45269(11) 0.27166(19) 0.26954(7) 0.0388(7) Uani 1 1 d . . . . .
O1A O 0.42630(6) 0.30436(12) 0.29044(4) 0.0441(5) Uani 1 1 d . . . . .
O2A O 0.49908(6) 0.26422(13) 0.28474(4) 0.0515(5) Uani 1 1 d . . . . .
C1A C 0.37494(9) 0.25202(17) 0.22175(6) 0.0396(6) Uani 1 1 d . . . . .
C2A C 0.35081(10) 0.1756(2) 0.21133(6) 0.0472(7) Uani 1 1 d . . . . .
C3A C 0.30168(11) 0.1741(2) 0.20579(8) 0.0653(10) Uani 1 1 d . . . . .
H3A H 0.286043 0.122553 0.199119 0.078 Uiso 1 1 calc R U . . .
C4A C 0.27493(12) 0.2434(3) 0.20951(8) 0.0751(11) Uani 1 1 d . . . . .
H4A H 0.241656 0.239764 0.205697 0.090 Uiso 1 1 calc R U . . .
C5A C 0.29787(11) 0.3187(3) 0.21900(8) 0.0667(10) Uani 1 1 d . . . . .
H5A H 0.280216 0.367871 0.221325 0.080 Uiso 1 1 calc R U . . .
C6A C 0.34656(10) 0.3223(2) 0.22511(7) 0.0514(8) Uani 1 1 d . . . . .
H6A H 0.361455 0.374453 0.231849 0.062 Uiso 1 1 calc R U . . .
C7A C 0.44926(10) 0.34724(18) 0.21572(7) 0.0536(8) Uani 1 1 d . . . . .
H7A1 H 0.433659 0.395381 0.223360 0.080 Uiso 1 1 calc R U . . .
H7A2 H 0.483347 0.352925 0.222746 0.080 Uiso 1 1 calc R U . . .
H7A3 H 0.441162 0.345905 0.192724 0.080 Uiso 1 1 calc R U . . .
C11A C 0.45658(9) 0.17805(18) 0.21777(6) 0.0419(7) Uani 1 1 d . . . . .
C12A C 0.43188(11) 0.10320(18) 0.20610(7) 0.0487(7) Uani 1 1 d . . . . .
C13A C 0.45799(13) 0.0350(2) 0.19629(7) 0.0631(9) Uani 1 1 d . . . . .
H13A H 0.441962 -0.015221 0.188370 0.076 Uiso 1 1 calc R U . . .
C14A C 0.50556(13) 0.0406(2) 0.19806(8) 0.0681(10) Uani 1 1 d . . . . .
H14A H 0.521954 -0.005103 0.191105 0.082 Uiso 1 1 calc R U . . .
C15A C 0.52920(12) 0.1117(3) 0.20980(8) 0.0686(10) Uani 1 1 d . . . . .
H15A H 0.562196 0.115073 0.211393 0.082 Uiso 1 1 calc R U . . .
C16A C 0.50539(10) 0.1789(2) 0.21942(7) 0.0542(8) Uani 1 1 d . . . . .
H16A H 0.522689 0.227845 0.227472 0.065 Uiso 1 1 calc R U . . .
C17A C 0.35186(13) 0.0107(2) 0.19371(9) 0.0808(12) Uani 1 1 d . . . . .
H17D H 0.343360 0.008280 0.170735 0.121 Uiso 1 1 calc R U . . .
H17E H 0.323341 0.007558 0.202301 0.121 Uiso 1 1 calc R U . . .
H17F H 0.372486 -0.036872 0.201595 0.121 Uiso 1 1 calc R U . . .
C21A C 0.45690(10) 0.31758(19) 0.32145(7) 0.0491(7) Uani 1 1 d . . . . .
C22A C 0.50677(10) 0.31152(19) 0.31415(7) 0.0491(7) Uani 1 1 d . . . . .
C23A C 0.44675(11) 0.2469(2) 0.34279(7) 0.0662(10) Uani 1 1 d . . . . .
H23D H 0.466652 0.253875 0.363745 0.099 Uiso 1 1 calc R U . . .
H23E H 0.413643 0.249100 0.344289 0.099 Uiso 1 1 calc R U . . .
H23F H 0.453405 0.192284 0.334072 0.099 Uiso 1 1 calc R U . . .
C24A C 0.44522(13) 0.4028(2) 0.33366(9) 0.0784(11) Uani 1 1 d . . . . .
H24D H 0.465293 0.412853 0.354365 0.118 Uiso 1 1 calc R U . . .
H24E H 0.450620 0.447122 0.319098 0.118 Uiso 1 1 calc R U . . .
H24F H 0.412206 0.403529 0.335405 0.118 Uiso 1 1 calc R U . . .
C25A C 0.52600(13) 0.3962(2) 0.30645(9) 0.0794(11) Uani 1 1 d . . . . .
H25D H 0.532070 0.431765 0.325287 0.119 Uiso 1 1 calc R U . . .
H25E H 0.555320 0.387515 0.299175 0.119 Uiso 1 1 calc R U . . .
H25F H 0.503013 0.424069 0.289904 0.119 Uiso 1 1 calc R U . . .
C26A C 0.54272(11) 0.2656(2) 0.33806(8) 0.0697(10) Uani 1 1 d . . . . .
H26D H 0.548272 0.296625 0.357972 0.105 Uiso 1 1 calc R U . . .
H26E H 0.531215 0.208763 0.341253 0.105 Uiso 1 1 calc R U . . .
H26F H 0.572140 0.261418 0.330571 0.105 Uiso 1 1 calc R U . . .
O31A O 0.32432(8) 0.35804(15) 0.29931(6) 0.0690(7) Uani 1 1 d . . . . .
C32A C 0.32202(17) 0.4468(2) 0.29018(11) 0.1010(15) Uani 1 1 d . . . . .
H32C H 0.354105 0.469788 0.292073 0.121 Uiso 1 1 calc R U . . .
H32D H 0.305105 0.452769 0.268076 0.121 Uiso 1 1 calc R U . . .
C33A C 0.29815(19) 0.4911(3) 0.31017(16) 0.137(2) Uani 1 1 d . . . . .
H33C H 0.267914 0.512918 0.298029 0.164 Uiso 1 1 calc R U . . .
H33D H 0.317300 0.539644 0.319807 0.164 Uiso 1 1 calc R U . . .
C34A C 0.28987(17) 0.4340(3) 0.33429(12) 0.1105(17) Uani 1 1 d . . . . .
H34C H 0.257061 0.439028 0.337034 0.133 Uiso 1 1 calc R U . . .
H34D H 0.311261 0.447005 0.354558 0.133 Uiso 1 1 calc R U . . .
C35A C 0.29896(14) 0.3473(3) 0.32359(10) 0.0858(13) Uani 1 1 d . . . . .
H35C H 0.317624 0.314271 0.341135 0.103 Uiso 1 1 calc R U . . .
H35D H 0.269020 0.317393 0.315568 0.103 Uiso 1 1 calc R U . . .
O41A O 0.34665(7) 0.16627(12) 0.29146(5) 0.0501(5) Uani 1 1 d . . . . .
C42A C 0.30540(12) 0.1327(2) 0.29964(10) 0.0747(11) Uani 1 1 d . . . . .
H42E H 0.278153 0.170163 0.292110 0.090 Uiso 1 1 calc R U . . .
H42F H 0.309805 0.126409 0.322694 0.090 Uiso 1 1 calc R U . . .
C43A C 0.29797(12) 0.0478(2) 0.28368(10) 0.0739(11) Uani 1 1 d . . . . .
H43A H 0.278160 0.053020 0.262329 0.089 Uiso 1 1 calc R U . . .
H43B H 0.282867 0.007804 0.296006 0.089 Uiso 1 1 calc R U . . .
C44A C 0.34707(12) 0.0187(2) 0.28225(8) 0.0650(9) Uani 1 1 d . . . . .
H44C H 0.348284 -0.001192 0.260879 0.078 Uiso 1 1 calc R U . . .
H44D H 0.357267 -0.027730 0.297344 0.078 Uiso 1 1 calc R U . . .
C45A C 0.37797(11) 0.0958(2) 0.29086(9) 0.0620(9) Uani 1 1 d . . . . .
H45C H 0.398955 0.088162 0.311691 0.074 Uiso 1 1 calc R U . . .
H45D H 0.397505 0.105430 0.275092 0.074 Uiso 1 1 calc R U . . .
Li1B Li 0.08204(18) 0.2894(3) 0.42444(13) 0.0561(13) Uani 1 1 d . . . . .
B1B B 0.15007(11) 0.2486(2) 0.37326(8) 0.0420(8) Uani 1 1 d . . . . .
B2B B 0.07677(12) 0.1105(2) 0.34877(8) 0.0490(9) Uani 1 1 d . . . . .
B3B B 0.17288(11) 0.26140(19) 0.41265(8) 0.0394(7) Uani 1 1 d . . . . .
O1B O 0.14921(6) 0.30158(12) 0.43359(4) 0.0440(5) Uani 1 1 d . . . . .
O2B O 0.21886(6) 0.24687(12) 0.42758(4) 0.0461(5) Uani 1 1 d . . . . .
C1B C 0.09419(10) 0.26529(18) 0.36560(6) 0.0430(7) Uani 1 1 d . . . . .
C2B C 0.06059(10) 0.2008(2) 0.35597(7) 0.0474(7) Uani 1 1 d . . . . .
C3B C 0.01223(11) 0.2214(3) 0.35071(8) 0.0667(10) Uani 1 1 d . . . . .
H3B H -0.010289 0.177739 0.344848 0.080 Uiso 1 1 calc R U . . .
C4B C -0.00334(13) 0.3030(3) 0.35383(9) 0.0776(12) Uani 1 1 d . . . . .
H4B H -0.035983 0.315269 0.349869 0.093 Uiso 1 1 calc R U . . .
C5B C 0.02914(14) 0.3655(3) 0.36271(9) 0.0755(11) Uani 1 1 d . . . . .
H5B H 0.018937 0.421937 0.364581 0.091 Uiso 1 1 calc R U . . .
C6B C 0.07645(12) 0.3476(2) 0.36896(8) 0.0600(9) Uani 1 1 d . . . . .
H6B H 0.098091 0.392044 0.375786 0.072 Uiso 1 1 calc R U . . .
C7B C 0.17851(11) 0.32479(19) 0.35858(7) 0.0574(8) Uani 1 1 d . . . . .
H7B1 H 0.170154 0.379697 0.366257 0.086 Uiso 1 1 calc R U . . .
H7B2 H 0.212441 0.315875 0.365245 0.086 Uiso 1 1 calc R U . . .
H7B3 H 0.169704 0.323669 0.335598 0.086 Uiso 1 1 calc R U . . .
C11B C 0.16360(10) 0.15799(18) 0.36076(6) 0.0417(7) Uani 1 1 d . . . . .
C12B C 0.12961(10) 0.09454(18) 0.34981(6) 0.0441(7) Uani 1 1 d . . . . .
C13B C 0.14433(12) 0.01663(19) 0.33906(7) 0.0573(8) Uani 1 1 d . . . . .
H13B H 0.121454 -0.025561 0.331767 0.069 Uiso 1 1 calc R U . . .
C14B C 0.19062(13) 0.0001(2) 0.33881(8) 0.0646(9) Uani 1 1 d . . . . .
H14B H 0.199587 -0.052422 0.331261 0.078 Uiso 1 1 calc R U . . .
C15B C 0.22382(12) 0.0612(2) 0.34976(8) 0.0622(9) Uani 1 1 d . . . . .
H15B H 0.255976 0.050375 0.349965 0.075 Uiso 1 1 calc R U . . .
C16B C 0.21074(11) 0.1384(2) 0.36048(7) 0.0539(8) Uani 1 1 d . . . . .
H16B H 0.234339 0.179267 0.367868 0.065 Uiso 1 1 calc R U . . .
C17B C 0.03974(12) 0.0374(2) 0.33903(8) 0.0714(10) Uani 1 1 d . . . . .
H17G H 0.030697 0.034349 0.316081 0.107 Uiso 1 1 calc R U . . .
H17H H 0.011895 0.048915 0.347703 0.107 Uiso 1 1 calc R U . . .
H17I H 0.053642 -0.016541 0.347265 0.107 Uiso 1 1 calc R U . . .
C21B C 0.18120(10) 0.31196(19) 0.46423(7) 0.0494(7) Uani 1 1 d . . . . .
C22B C 0.22986(10) 0.29683(18) 0.45609(7) 0.0468(7) Uani 1 1 d . . . . .
C23B C 0.16806(11) 0.2468(2) 0.48645(7) 0.0626(9) Uani 1 1 d . . . . .
H23G H 0.188960 0.252470 0.507126 0.094 Uiso 1 1 calc R U . . .
H23H H 0.135499 0.255908 0.488424 0.094 Uiso 1 1 calc R U . . .
H23I H 0.171230 0.190072 0.478167 0.094 Uiso 1 1 calc R U . . .
C24B C 0.17412(12) 0.4004(2) 0.47604(8) 0.0709(10) Uani 1 1 d . . . . .
H24G H 0.195117 0.409071 0.496519 0.106 Uiso 1 1 calc R U . . .
H24H H 0.181237 0.442135 0.461056 0.106 Uiso 1 1 calc R U . . .
H24I H 0.141457 0.407105 0.478153 0.106 Uiso 1 1 calc R U . . .
C25B C 0.26447(11) 0.2492(2) 0.48071(7) 0.0622(9) Uani 1 1 d . . . . .
H25G H 0.271967 0.282820 0.500004 0.093 Uiso 1 1 calc R U . . .
H25H H 0.250643 0.195237 0.485113 0.093 Uiso 1 1 calc R U . . .
H25I H 0.293249 0.238596 0.472982 0.093 Uiso 1 1 calc R U . . .
C26B C 0.25263(12) 0.3775(2) 0.44694(9) 0.0710(10) Uani 1 1 d . . . . .
H26G H 0.261008 0.414410 0.465325 0.107 Uiso 1 1 calc R U . . .
H26H H 0.281005 0.362911 0.439305 0.107 Uiso 1 1 calc R U . . .
H26I H 0.230472 0.406821 0.430341 0.107 Uiso 1 1 calc R U . . .
O31B O 0.05154(9) 0.37458(15) 0.44558(6) 0.0756(7) Uani 1 1 d . . . . .
C32B C 0.01873(16) 0.3629(3) 0.46534(12) 0.1068(16) Uani 1 1 d . . . . .
H32O H -0.009229 0.332178 0.453860 0.128 Uiso 0.506(15) 1 calc R U P B 1
H32P H 0.033169 0.329461 0.484066 0.128 Uiso 0.506(15) 1 calc R U P B 1
H32Q H 0.032977 0.374351 0.487642 0.128 Uiso 0.494(15) 1 calc R U P B 2
H32R H 0.005068 0.305446 0.463287 0.128 Uiso 0.494(15) 1 calc R U P B 2
C33B C 0.0056(6) 0.4428(7) 0.4745(4) 0.121(5) Uani 0.506(15) 1 d . U P B 1
H33E H 0.027955 0.464069 0.493194 0.145 Uiso 0.506(15) 1 calc R U P B 1
H33F H -0.026496 0.442304 0.478725 0.145 Uiso 0.506(15) 1 calc R U P B 1
C33' C -0.0171(3) 0.4292(6) 0.4517(3) 0.082(4) Uani 0.494(15) 1 d . U P B 2
H33G H -0.039568 0.406315 0.433392 0.098 Uiso 0.494(15) 1 calc R U P B 2
H33H H -0.034878 0.447513 0.467659 0.098 Uiso 0.494(15) 1 calc R U P B 2
C34B C 0.00826(14) 0.4989(3) 0.44246(13) 0.1061(16) Uani 1 1 d . . . . .
H34K H -0.017450 0.485133 0.424424 0.127 Uiso 0.506(15) 1 calc R U P B 1
H34L H 0.009303 0.560565 0.446380 0.127 Uiso 0.506(15) 1 calc R U P B 1
H34M H 0.012718 0.543816 0.458643 0.127 Uiso 0.494(15) 1 calc R U P B 2
H34N H -0.008896 0.522990 0.422336 0.127 Uiso 0.494(15) 1 calc R U P B 2
C35B C 0.05315(14) 0.4651(2) 0.43903(10) 0.0825(12) Uani 1 1 d . . . . .
H35E H 0.079087 0.492468 0.454056 0.099 Uiso 1 1 calc R U . . .
H35F H 0.057987 0.474643 0.417456 0.099 Uiso 1 1 calc R U . . .
O41B O 0.06225(7) 0.17860(13) 0.43431(5) 0.0546(5) Uani 1 1 d . . . . .
C42B C 0.0215(3) 0.1440(6) 0.4434(4) 0.067(2) Uani 0.71(3) 1 d . U P C 1
H42G H -0.006100 0.181044 0.436405 0.080 Uiso 0.71(3) 1 calc R U P C 1
H42H H 0.026907 0.137304 0.466463 0.080 Uiso 0.71(3) 1 calc R U P C 1
C42" C 0.0131(6) 0.1546(12) 0.4282(7) 0.063(5) Uani 0.29(3) 1 d . U P C 2
H42I H -0.003911 0.177844 0.407888 0.076 Uiso 0.29(3) 1 calc R U P C 2
H42J H -0.002198 0.175039 0.445108 0.076 Uiso 0.29(3) 1 calc R U P C 2
C43B C 0.01390(13) 0.0595(2) 0.42735(11) 0.0863(13) Uani 1 1 d . . . . .
H43M H -0.001881 0.019782 0.439346 0.104 Uiso 0.71(3) 1 calc R U P C 1
H43N H -0.005170 0.065124 0.405788 0.104 Uiso 0.71(3) 1 calc R U P C 1
H43O H -0.008162 0.038868 0.408393 0.104 Uiso 0.29(3) 1 calc R U P C 2
H43P H 0.003966 0.036430 0.446072 0.104 Uiso 0.29(3) 1 calc R U P C 2
C44B C 0.06295(11) 0.0306(2) 0.42684(8) 0.0637(9) Uani 1 1 d . . . . .
H44E H 0.072855 -0.014935 0.442394 0.076 Uiso 1 1 calc R U . . .
H44F H 0.064877 0.009368 0.405749 0.076 Uiso 1 1 calc R U . . .
C45B C 0.09305(12) 0.1072(2) 0.43506(9) 0.0690(10) Uani 1 1 d . . . . .
H45E H 0.113187 0.100965 0.456264 0.083 Uiso 1 1 calc R U . . .
H45F H 0.113532 0.115100 0.419759 0.083 Uiso 1 1 calc R U . . .
Li1C Li 0.85346(17) 0.7713(3) 0.36506(12) 0.0503(12) Uani 1 1 d . . . . .
B1C B 0.78094(11) 0.7824(2) 0.41356(8) 0.0446(8) Uani 1 1 d . . . . .
B2C B 0.83467(13) 0.6184(2) 0.43763(8) 0.0541(9) Uani 1 1 d . . . . .
B3C B 0.76082(11) 0.7963(2) 0.37395(8) 0.0434(8) Uani 1 1 d . . . . .
O1C O 0.78812(6) 0.79760(12) 0.35119(4) 0.0447(5) Uani 1 1 d . . . . .
O2C O 0.71469(7) 0.81145(17) 0.35955(5) 0.0684(7) Uani 1 1 d . . . . .
C1C C 0.83752(10) 0.7750(2) 0.42213(6) 0.0470(7) Uani 1 1 d . . . . .
C2C C 0.86176(10) 0.6992(2) 0.43278(7) 0.0534(8) Uani 1 1 d . . . . .
C3C C 0.91155(12) 0.6995(3) 0.43998(8) 0.0753(11) Uani 1 1 d . . . . .
H3C H 0.927604 0.648384 0.446791 0.090 Uiso 1 1 calc R U . . .
C4C C 0.93736(13) 0.7705(4) 0.43749(9) 0.0936(15) Uani 1 1 d . . . . .
H4C H 0.970679 0.768899 0.443112 0.112 Uiso 1 1 calc R U . . .
C5C C 0.91451(14) 0.8440(3) 0.42677(9) 0.0869(13) Uani 1 1 d . . . . .
H5C H 0.932090 0.893342 0.424512 0.104 Uiso 1 1 calc R U . . .
C6C C 0.86576(12) 0.8464(2) 0.41922(8) 0.0643(9) Uani 1 1 d . . . . .
H6C H 0.850715 0.897928 0.411803 0.077 Uiso 1 1 calc R U . . .
C7C C 0.76336(11) 0.86602(19) 0.43060(8) 0.0590(8) Uani 1 1 d . . . . .
H7C1 H 0.729015 0.869551 0.425157 0.088 Uiso 1 1 calc R U . . .
H7C2 H 0.773731 0.861104 0.453431 0.088 Uiso 1 1 calc R U . . .
H7C3 H 0.776890 0.917073 0.423328 0.088 Uiso 1 1 calc R U . . .
C11C C 0.75567(9) 0.69845(18) 0.42324(6) 0.0419(7) Uani 1 1 d . . . . .
C12C C 0.78025(10) 0.62309(18) 0.43419(6) 0.0465(7) Uani 1 1 d . . . . .
C13C C 0.75433(12) 0.5541(2) 0.44255(7) 0.0579(9) Uani 1 1 d . . . . .
H13C H 0.770495 0.503415 0.449763 0.069 Uiso 1 1 calc R U . . .
C14C C 0.70677(13) 0.5579(2) 0.44061(8) 0.0664(10) Uani 1 1 d . . . . .
H14C H 0.690652 0.511356 0.447245 0.080 Uiso 1 1 calc R U . . .
C15C C 0.68264(12) 0.6293(2) 0.42900(8) 0.0640(9) Uani 1 1 d . . . . .
H15C H 0.649490 0.631656 0.426716 0.077 Uiso 1 1 calc R U . . .
C16C C 0.70676(10) 0.6981(2) 0.42063(7) 0.0523(8) Uani 1 1 d . . . . .
H16C H 0.689472 0.747154 0.412767 0.063 Uiso 1 1 calc R U . . .
C17C C 0.86116(14) 0.5318(2) 0.44639(9) 0.0846(12) Uani 1 1 d . . . . .
H17J H 0.870266 0.526563 0.469284 0.127 Uiso 1 1 calc R U . . .
H17K H 0.889314 0.530103 0.437370 0.127 Uiso 1 1 calc R U . . .
H17L H 0.840330 0.484909 0.437946 0.127 Uiso 1 1 calc R U . . .
C21C C 0.75928(10) 0.82462(19) 0.32095(7) 0.0464(7) Uani 1 1 d . . . . .
C22C C 0.70924(10) 0.8077(2) 0.32601(7) 0.0539(8) Uani 1 1 d . . . . .
C23C C 0.77320(12) 0.7745(3) 0.29482(7) 0.0728(11) Uani 1 1 d . . . . .
H23J H 0.754055 0.792300 0.274613 0.109 Uiso 1 1 calc R U . . .
H23K H 0.806446 0.784393 0.294886 0.109 Uiso 1 1 calc R U . . .
H23L H 0.768128 0.714205 0.298017 0.109 Uiso 1 1 calc R U . . .
C24C C 0.76949(13) 0.9180(2) 0.31732(9) 0.0833(12) Uani 1 1 d . . . . .
H24J H 0.750892 0.938774 0.297360 0.125 Uiso 1 1 calc R U . . .
H24K H 0.761171 0.949796 0.334708 0.125 Uiso 1 1 calc R U . . .
H24L H 0.802971 0.925661 0.317570 0.125 Uiso 1 1 calc R U . . .
C25C C 0.67258(13) 0.8692(3) 0.31065(10) 0.1048(16) Uani 1 1 d . . . . .
H25J H 0.669154 0.866081 0.287807 0.157 Uiso 1 1 calc R U . . .
H25K H 0.642552 0.855294 0.316251 0.157 Uiso 1 1 calc R U . . .
H25L H 0.682008 0.926473 0.317849 0.157 Uiso 1 1 calc R U . . .
C26C C 0.69249(14) 0.7182(3) 0.31664(10) 0.0939(14) Uani 1 1 d . . . . .
H26J H 0.688133 0.711808 0.293822 0.141 Uiso 1 1 calc R U . . .
H26K H 0.715983 0.677476 0.327083 0.141 Uiso 1 1 calc R U . . .
H26L H 0.662615 0.707799 0.322995 0.141 Uiso 1 1 calc R U . . .
O31C O 0.89454(8) 0.83979(14) 0.34536(5) 0.0616(6) Uani 1 1 d . . . . .
C32C C 0.90416(14) 0.9284(2) 0.35140(9) 0.0755(11) Uani 1 1 d . . . . .
H32E H 0.934002 0.936173 0.366874 0.091 Uiso 1 1 calc R U . . .
H32F H 0.878489 0.955502 0.359583 0.091 Uiso 1 1 calc R U . . .
C33C C 0.90759(13) 0.9657(3) 0.31977(9) 0.0778(11) Uani 1 1 d . . . . .
H33I H 0.876634 0.986336 0.308346 0.093 Uiso 1 1 calc R U . . .
H33J H 0.930360 1.012906 0.322355 0.093 Uiso 1 1 calc R U . . .
C34C C 0.92373(18) 0.8950(3) 0.30326(11) 0.1065(16) Uani 1 1 d . . . . .
H34E H 0.957436 0.901898 0.302980 0.128 Uiso 1 1 calc R U . . .
H34F H 0.905823 0.892890 0.281291 0.128 Uiso 1 1 calc R U . . .
C35C C 0.91631(13) 0.8156(2) 0.32003(9) 0.0735(11) Uani 1 1 d . . . . .
H35G H 0.895787 0.776375 0.305642 0.088 Uiso 1 1 calc R U . . .
H35H H 0.946696 0.787268 0.328219 0.088 Uiso 1 1 calc R U . . .
O41C O 0.86307(7) 0.65597(13) 0.35495(5) 0.0532(5) Uani 1 1 d . . . . .
C42C C 0.90639(13) 0.6114(3) 0.35917(14) 0.1157(19) Uani 1 1 d . . . . .
H42K H 0.922020 0.624866 0.341626 0.139 Uiso 1 1 calc R U . . .
H42L H 0.927263 0.630124 0.378935 0.139 Uiso 1 1 calc R U . . .
C43C C 0.89955(12) 0.5237(2) 0.36030(11) 0.0840(12) Uani 1 1 d . . . . .
H43C H 0.918263 0.499999 0.380022 0.101 Uiso 1 1 calc R U . . .
H43D H 0.909258 0.495716 0.342334 0.101 Uiso 1 1 calc R U . . .
C44C C 0.84792(11) 0.5103(2) 0.35879(8) 0.0644(9) Uani 1 1 d . . . . .
H44G H 0.834980 0.467409 0.342786 0.077 Uiso 1 1 calc R U . . .
H44H H 0.842149 0.491999 0.379400 0.077 Uiso 1 1 calc R U . . .
C45C C 0.82658(11) 0.5951(2) 0.34992(10) 0.0762(11) Uani 1 1 d . . . . .
H45G H 0.810258 0.595178 0.327567 0.091 Uiso 1 1 calc R U . . .
H45H H 0.803383 0.608689 0.362895 0.091 Uiso 1 1 calc R U . . .
Li1D Li 0.79061(16) 0.2365(3) 0.56040(12) 0.0471(12) Uani 1 1 d . . . . .
B1D B 0.86608(11) 0.2681(2) 0.51440(8) 0.0440(8) Uani 1 1 d . . . . .
B2D B 0.79545(13) 0.1229(2) 0.49377(8) 0.0505(9) Uani 1 1 d . . . . .
B3D B 0.88420(11) 0.2765(2) 0.55448(8) 0.0424(8) Uani 1 1 d . . . . .
O1D O 0.85547(6) 0.26580(12) 0.57636(4) 0.0453(5) Uani 1 1 d . . . . .
O2D O 0.92929(7) 0.29407(14) 0.57024(5) 0.0563(6) Uani 1 1 d . . . . .
C1D C 0.80997(10) 0.28158(18) 0.50545(6) 0.0423(7) Uani 1 1 d . . . . .
C2D C 0.77759(10) 0.21405(19) 0.49808(6) 0.0457(7) Uani 1 1 d . . . . .
C3D C 0.72881(11) 0.2327(2) 0.49173(7) 0.0593(9) Uani 1 1 d . . . . .
H3D H 0.706925 0.187442 0.487771 0.071 Uiso 1 1 calc R U . . .
C4D C 0.71214(12) 0.3148(3) 0.49114(8) 0.0662(10) Uani 1 1 d . . . . .
H4D H 0.679341 0.325704 0.486204 0.079 Uiso 1 1 calc R U . . .
C5D C 0.74347(12) 0.3797(2) 0.49774(8) 0.0635(9) Uani 1 1 d . . . . .
H5D H 0.732393 0.436189 0.497218 0.076 Uiso 1 1 calc R U . . .
C6D C 0.79092(11) 0.3640(2) 0.50512(7) 0.0558(8) Uani 1 1 d . . . . .
H6D H 0.811827 0.410330 0.510234 0.067 Uiso 1 1 calc R U . . .
C7D C 0.89476(11) 0.3401(2) 0.49853(7) 0.0585(8) Uani 1 1 d . . . . .
H7D1 H 0.928573 0.329322 0.504620 0.088 Uiso 1 1 calc R U . . .
H7D2 H 0.884913 0.337710 0.475604 0.088 Uiso 1 1 calc R U . . .
H7D3 H 0.887832 0.396264 0.505914 0.088 Uiso 1 1 calc R U . . .
C11D C 0.88141(10) 0.17474(18) 0.50542(6) 0.0451(7) Uani 1 1 d . . . . .
C12D C 0.84860(11) 0.10843(19) 0.49572(7) 0.0493(7) Uani 1 1 d . . . . .
C13D C 0.86488(14) 0.0289(2) 0.48700(8) 0.0658(10) Uani 1 1 d . . . . .
H13D H 0.842888 -0.015166 0.480470 0.079 Uiso 1 1 calc R U . . .
C14D C 0.91166(15) 0.0145(3) 0.48782(9) 0.0767(11) Uani 1 1 d . . . . .
H14D H 0.921791 -0.038722 0.481662 0.092 Uiso 1 1 calc R U . . .
C15D C 0.94373(13) 0.0779(3) 0.49765(9) 0.0727(11) Uani 1 1 d . . . . .
H15D H 0.976105 0.068108 0.498278 0.087 Uiso 1 1 calc R U . . .
C16D C 0.92932(11) 0.1560(2) 0.50665(8) 0.0602(9) Uani 1 1 d . . . . .
H16D H 0.952284 0.198065 0.513858 0.072 Uiso 1 1 calc R U . . .
C17D C 0.75899(13) 0.0485(2) 0.48463(9) 0.0746(11) Uani 1 1 d . . . . .
H17M H 0.748116 0.046889 0.461763 0.112 Uiso 1 1 calc R U . . .
H17N H 0.732135 0.057721 0.494564 0.112 Uiso 1 1 calc R U . . .
H17O H 0.774102 -0.005290 0.491879 0.112 Uiso 1 1 calc R U . . .
C21D C 0.88191(10) 0.2914(2) 0.60747(7) 0.0493(7) Uani 1 1 d . . . . .
C22D C 0.93296(10) 0.2787(2) 0.60360(7) 0.0510(8) Uani 1 1 d . . . . .
C23D C 0.86729(11) 0.2384(2) 0.63272(7) 0.0642(9) Uani 1 1 d . . . . .
H23M H 0.885113 0.256004 0.653361 0.096 Uiso 1 1 calc R U . . .
H23N H 0.833649 0.246166 0.631874 0.096 Uiso 1 1 calc R U . . .
H23O H 0.873625 0.178753 0.629278 0.096 Uiso 1 1 calc R U . . .
C24D C 0.86996(13) 0.3844(2) 0.61160(8) 0.0715(10) Uani 1 1 d . . . . .
H24M H 0.886913 0.404323 0.632159 0.107 Uiso 1 1 calc R U . . .
H24N H 0.879242 0.418130 0.595022 0.107 Uiso 1 1 calc R U . . .
H24O H 0.836090 0.390182 0.610267 0.107 Uiso 1 1 calc R U . . .
C25D C 0.96825(12) 0.3396(3) 0.62198(8) 0.0783(11) Uani 1 1 d . . . . .
H25M H 0.970972 0.329723 0.644517 0.118 Uiso 1 1 calc R U . . .
H25N H 0.998881 0.330787 0.616492 0.118 Uiso 1 1 calc R U . . .
H25O H 0.957790 0.397676 0.616871 0.118 Uiso 1 1 calc R U . . .
C26D C 0.94955(12) 0.1882(2) 0.60999(9) 0.0760(11) Uani 1 1 d . . . . .
H26M H 0.952441 0.175494 0.632348 0.114 Uiso 1 1 calc R U . . .
H26N H 0.926744 0.149599 0.597466 0.114 Uiso 1 1 calc R U . . .
H26O H 0.980150 0.181026 0.604281 0.114 Uiso 1 1 calc R U . . .
O31D O 0.74690(7) 0.30100(13) 0.57940(5) 0.0571(6) Uani 1 1 d . . . . .
C32D C 0.72935(12) 0.2773(2) 0.60669(8) 0.0668(9) Uani 1 1 d . . . . .
H32G H 0.749695 0.233808 0.618999 0.080 Uiso 1 1 calc R U . . .
H32H H 0.697030 0.254693 0.600572 0.080 Uiso 1 1 calc R U . . .
C33D C 0.72996(16) 0.3566(3) 0.62528(10) 0.0871(13) Uani 1 1 d . . . . .
H33O H 0.756361 0.355111 0.643735 0.105 Uiso 0.32(3) 1 calc R U P D 1
H33P H 0.700328 0.361853 0.632906 0.105 Uiso 0.32(3) 1 calc R U P D 1
H33Q H 0.707878 0.353503 0.639741 0.105 Uiso 0.68(3) 1 calc R U P D 2
H33R H 0.761866 0.369462 0.637444 0.105 Uiso 0.68(3) 1 calc R U P D 2
C34D C 0.7355(8) 0.4326(11) 0.6044(5) 0.056(4) Uani 0.32(3) 1 d . U P D 1
H34G H 0.765784 0.462040 0.611908 0.068 Uiso 0.32(3) 1 calc R U P D 1
H34H H 0.709395 0.473348 0.603108 0.068 Uiso 0.32(3) 1 calc R U P D 1
C34' C 0.7147(6) 0.4181(8) 0.6006(3) 0.081(3) Uani 0.68(3) 1 d . U P D 2
H34I H 0.727265 0.474760 0.607337 0.097 Uiso 0.68(3) 1 calc R U P D 2
H34J H 0.680036 0.421215 0.595108 0.097 Uiso 0.68(3) 1 calc R U P D 2
C35D C 0.73400(14) 0.3877(2) 0.57246(8) 0.0754(11) Uani 1 1 d . . . . .
H35K H 0.702053 0.391166 0.559137 0.091 Uiso 0.32(3) 1 calc R U P D 1
H35L H 0.756308 0.414779 0.561149 0.091 Uiso 0.32(3) 1 calc R U P D 1
H35M H 0.709781 0.392060 0.552852 0.091 Uiso 0.68(3) 1 calc R U P D 2
H35N H 0.761685 0.421537 0.570121 0.091 Uiso 0.68(3) 1 calc R U P D 2
O41D O 0.78168(7) 0.11933(13) 0.56965(5) 0.0546(6) Uani 1 1 d . . . . .
C42D C 0.7430(3) 0.0776(6) 0.5797(4) 0.057(3) Uani 0.60(2) 1 d . U P E 1
H42M H 0.712935 0.107256 0.571627 0.069 Uiso 0.60(2) 1 calc R U P E 1
H42N H 0.748368 0.074830 0.602936 0.069 Uiso 0.60(2) 1 calc R U P E 1
C42Y C 0.7353(4) 0.0793(8) 0.5637(5) 0.054(3) Uani 0.40(2) 1 d . U P E 2
H42O H 0.717590 0.097389 0.579671 0.065 Uiso 0.40(2) 1 calc R U P E 2
H42P H 0.717167 0.095456 0.542698 0.065 Uiso 0.40(2) 1 calc R U P E 2
C43D C 0.74280(11) -0.0114(2) 0.56534(9) 0.0717(10) Uani 1 1 d . . . . .
H43Q H 0.730281 -0.053809 0.578154 0.086 Uiso 0.60(2) 1 calc R U P E 1
H43R H 0.723927 -0.012672 0.543623 0.086 Uiso 0.60(2) 1 calc R U P E 1
H43S H 0.723042 -0.039289 0.546878 0.086 Uiso 0.40(2) 1 calc R U P E 2
H43T H 0.734396 -0.034476 0.584576 0.086 Uiso 0.40(2) 1 calc R U P E 2
C44D C 0.79436(11) -0.0268(2) 0.56585(9) 0.0651(9) Uani 1 1 d . . . . .
H44I H 0.807144 -0.070920 0.581402 0.078 Uiso 1 1 calc R U . . .
H44J H 0.798879 -0.044889 0.544909 0.078 Uiso 1 1 calc R U . . .
C45D C 0.81792(10) 0.05623(19) 0.57486(8) 0.0539(8) Uani 1 1 d . . . . .
H45I H 0.834209 0.055580 0.597211 0.065 Uiso 1 1 calc R U . . .
H45J H 0.841303 0.068044 0.561836 0.065 Uiso 1 1 calc R U . . .
Li1E Li 0.56538(16) 0.7647(3) 0.50818(12) 0.0458(11) Uani 1 1 d . . . . .
B1E B 0.49496(12) 0.7704(2) 0.55608(8) 0.0463(8) Uani 1 1 d . . . . .
B2E B 0.55779(14) 0.6162(2) 0.57926(8) 0.0539(9) Uani 1 1 d . . . . .
B3E B 0.47341(12) 0.7844(2) 0.51657(8) 0.0473(8) Uani 1 1 d . . . . .
O1E O 0.49985(6) 0.78429(12) 0.49325(4) 0.0446(5) Uani 1 1 d . . . . .
O2E O 0.42730(7) 0.80027(18) 0.50291(5) 0.0733(7) Uani 1 1 d . . . . .
C1E C 0.55156(10) 0.77441(19) 0.56480(6) 0.0437(7) Uani 1 1 d . . . . .
C2E C 0.58027(10) 0.70360(19) 0.57537(6) 0.0461(7) Uani 1 1 d . . . . .
C3E C 0.62974(11) 0.7154(3) 0.58357(8) 0.0663(10) Uani 1 1 d . . . . .
H3E H 0.649019 0.667773 0.590369 0.080 Uiso 1 1 calc R U . . .
C4E C 0.65093(13) 0.7921(3) 0.58215(9) 0.0784(12) Uani 1 1 d . . . . .
H4E H 0.684029 0.797880 0.588480 0.094 Uiso 1 1 calc R U . . .
C5E C 0.62319(13) 0.8606(3) 0.57135(8) 0.0724(11) Uani 1 1 d . . . . .
H5E H 0.637240 0.914125 0.569732 0.087 Uiso 1 1 calc R U . . .
C6E C 0.57503(11) 0.8520(2) 0.56285(7) 0.0583(8) Uani 1 1 d . . . . .
H6E H 0.556775 0.900316 0.555344 0.070 Uiso 1 1 calc R U . . .
C7E C 0.47284(12) 0.8494(2) 0.57336(8) 0.0653(9) Uani 1 1 d . . . . .
H7E1 H 0.485131 0.903066 0.567270 0.098 Uiso 1 1 calc R U . . .
H7E2 H 0.438528 0.849062 0.566820 0.098 Uiso 1 1 calc R U . . .
H7E3 H 0.481765 0.842692 0.596203 0.098 Uiso 1 1 calc R U . . .
C11E C 0.47496(10) 0.6821(2) 0.56594(7) 0.0501(8) Uani 1 1 d . . . . .
C12E C 0.50427(12) 0.6110(2) 0.57655(7) 0.0562(8) Uani 1 1 d . . . . .
C13E C 0.48238(16) 0.5375(2) 0.58572(8) 0.0797(12) Uani 1 1 d . . . . .
H13E H 0.501278 0.489658 0.592914 0.096 Uiso 1 1 calc R U . . .
C14E C 0.43477(18) 0.5332(3) 0.58453(9) 0.0973(16) Uani 1 1 d . . . . .
H14E H 0.421254 0.483423 0.591064 0.117 Uiso 1 1 calc R U . . .
C15E C 0.40699(16) 0.6019(3) 0.57374(10) 0.0895(14) Uani 1 1 d . . . . .
H15E H 0.374174 0.599541 0.573005 0.107 Uiso 1 1 calc R U . . .
C16E C 0.42615(12) 0.6733(2) 0.56410(8) 0.0681(10) Uani 1 1 d . . . . .
H16E H 0.405972 0.718718 0.555876 0.082 Uiso 1 1 calc R U . . .
C17E C 0.59003(15) 0.5353(2) 0.58693(9) 0.0842(12) Uani 1 1 d . . . . .
H17P H 0.600263 0.529342 0.609742 0.126 Uiso 1 1 calc R U . . .
H17Q H 0.617571 0.541298 0.577446 0.126 Uiso 1 1 calc R U . . .
H17R H 0.572212 0.485027 0.578364 0.126 Uiso 1 1 calc R U . . .
C21E C 0.47004(10) 0.81271(19) 0.46342(7) 0.0486(7) Uani 1 1 d . . . . .
C22E C 0.42069(10) 0.7945(2) 0.46914(7) 0.0544(8) Uani 1 1 d . . . . .
C23E C 0.48288(12) 0.7642(3) 0.43645(8) 0.0727(11) Uani 1 1 d . . . . .
H23P H 0.463061 0.783150 0.416622 0.109 Uiso 1 1 calc R U . . .
H23Q H 0.515940 0.774452 0.436017 0.109 Uiso 1 1 calc R U . . .
H23R H 0.477950 0.703735 0.439244 0.109 Uiso 1 1 calc R U . . .
C24E C 0.48048(14) 0.9061(2) 0.46031(9) 0.0849(12) Uani 1 1 d . . . . .
H24P H 0.461380 0.927973 0.440709 0.127 Uiso 1 1 calc R U . . .
H24Q H 0.472963 0.936992 0.478142 0.127 Uiso 1 1 calc R U . . .
H24R H 0.513837 0.913457 0.460093 0.127 Uiso 1 1 calc R U . . .
C25E C 0.38342(13) 0.8571(3) 0.45389(10) 0.0959(14) Uani 1 1 d . . . . .
H25P H 0.378993 0.853111 0.430995 0.144 Uiso 1 1 calc R U . . .
H25Q H 0.353753 0.844258 0.460173 0.144 Uiso 1 1 calc R U . . .
H25R H 0.393427 0.914491 0.460642 0.144 Uiso 1 1 calc R U . . .
C26E C 0.40403(13) 0.7055(3) 0.46016(9) 0.0859(12) Uani 1 1 d . . . . .
H26P H 0.399095 0.698857 0.437322 0.129 Uiso 1 1 calc R U . . .
H26Q H 0.427772 0.664997 0.470429 0.129 Uiso 1 1 calc R U . . .
H26R H 0.374450 0.695078 0.466905 0.129 Uiso 1 1 calc R U . . .
O31E O 0.60589(7) 0.83399(13) 0.48857(5) 0.0587(6) Uani 1 1 d . . . . .
C32E C 0.61739(15) 0.9220(2) 0.49513(10) 0.0832(12) Uani 1 1 d . . . . .
H32I H 0.645317 0.927329 0.512415 0.100 Uiso 1 1 calc R U . . .
H32J H 0.590767 0.951977 0.501153 0.100 Uiso 1 1 calc R U . . .
C33E C 0.62733(18) 0.9576(3) 0.46504(11) 0.1084(17) Uani 1 1 d . . . . .
H33S H 0.603016 0.999405 0.455909 0.130 Uiso 1 1 calc R U . . .
H33T H 0.658354 0.985782 0.469039 0.130 Uiso 1 1 calc R U . . .
C34E C 0.6268(2) 0.8871(3) 0.44386(13) 0.133(2) Uani 1 1 d . . . . .
H34S H 0.600020 0.892516 0.425771 0.160 Uiso 1 1 calc R U . . .
H34T H 0.656199 0.886142 0.435806 0.160 Uiso 1 1 calc R U . . .
C35E C 0.62248(12) 0.8103(2) 0.46088(8) 0.0661(9) Uani 1 1 d . . . . .
H35O H 0.599967 0.771338 0.447781 0.079 Uiso 1 1 calc R U . . .
H35P H 0.653287 0.781652 0.466741 0.079 Uiso 1 1 calc R U . . .
O41E O 0.57977(6) 0.65080(12) 0.49827(5) 0.0499(5) Uani 1 1 d D . . . .
C42E C 0.62488(11) 0.6110(2) 0.50488(10) 0.0737(11) Uani 1 1 d D . . . .
H42Q H 0.641699 0.625501 0.526404 0.088 Uiso 1 1 calc R U . . .
H42R H 0.643858 0.631075 0.489917 0.088 Uiso 1 1 calc R U . . .
C43E C 0.61843(11) 0.5191(2) 0.50198(10) 0.0683(10) Uani 1 1 d D . . . .
H43E H 0.636879 0.490000 0.520643 0.082 Uiso 1 1 calc R U . . .
H43F H 0.628482 0.497916 0.483018 0.082 Uiso 1 1 calc R U . . .
C44E C 0.56638(10) 0.50474(19) 0.49945(8) 0.0577(8) Uani 1 1 d D . . . .
H44K H 0.554581 0.459727 0.484042 0.069 Uiso 1 1 calc R U . . .
H44L H 0.559559 0.488959 0.520055 0.069 Uiso 1 1 calc R U . . .
C45E C 0.54474(11) 0.5886(2) 0.48857(11) 0.0824(13) Uani 1 1 d D . . . .
H45K H 0.534297 0.589070 0.465427 0.099 Uiso 1 1 calc R U . . .
H45L H 0.517218 0.599657 0.498040 0.099 Uiso 1 1 calc R U . . .
Li1F Li 0.28522(16) 0.7525(3) 0.65148(12) 0.0495(12) Uani 1 1 d . . . . .
B1F B 0.21487(11) 0.7666(2) 0.69947(8) 0.0456(8) Uani 1 1 d . . . . .
B2F B 0.27834(14) 0.6115(2) 0.72029(8) 0.0564(10) Uani 1 1 d . . . . .
B3F B 0.19360(11) 0.7818(2) 0.65983(8) 0.0461(8) Uani 1 1 d . . . . .
O1F O 0.21954(6) 0.77499(12) 0.63641(4) 0.0436(5) Uani 1 1 d . . . . .
O2F O 0.14843(7) 0.80516(17) 0.64638(5) 0.0692(7) Uani 1 1 d . . . . .
C1F C 0.27163(10) 0.77063(19) 0.70737(6) 0.0445(7) Uani 1 1 d . . . . .
C2F C 0.30046(10) 0.6989(2) 0.71614(7) 0.0488(7) Uani 1 1 d . . . . .
C3F C 0.35049(12) 0.7105(3) 0.72279(8) 0.0667(10) Uani 1 1 d . . . . .
H3F H 0.370160 0.662599 0.728232 0.080 Uiso 1 1 calc R U . . .
C4F C 0.37093(12) 0.7882(3) 0.72158(8) 0.0744(11) Uani 1 1 d . . . . .
H4F H 0.404120 0.794183 0.726594 0.089 Uiso 1 1 calc R U . . .
C5F C 0.34286(12) 0.8565(3) 0.71309(8) 0.0704(10) Uani 1 1 d . . . . .
H5F H 0.356670 0.910528 0.712033 0.084 Uiso 1 1 calc R U . . .
C6F C 0.29467(11) 0.8486(2) 0.70599(8) 0.0579(8) Uani 1 1 d . . . . .
H6F H 0.276183 0.897625 0.699921 0.070 Uiso 1 1 calc R U . . .
C7F C 0.19342(11) 0.8440(2) 0.71773(8) 0.0576(8) Uani 1 1 d . . . . .
H7F1 H 0.205797 0.898149 0.712118 0.086 Uiso 1 1 calc R U . . .
H7F2 H 0.159089 0.844249 0.711424 0.086 Uiso 1 1 calc R U . . .
H7F3 H 0.202666 0.835583 0.740483 0.086 Uiso 1 1 calc R U . . .
C11F C 0.19522(10) 0.6766(2) 0.70818(7) 0.0486(7) Uani 1 1 d . . . . .
C12F C 0.22467(12) 0.6054(2) 0.71817(7) 0.0544(8) Uani 1 1 d . . . . .
C13F C 0.20442(16) 0.5306(2) 0.72690(8) 0.0777(12) Uani 1 1 d . . . . .
H13F H 0.223928 0.483129 0.733544 0.093 Uiso 1 1 calc R U . . .
C14F C 0.15675(18) 0.5248(3) 0.72598(9) 0.0904(14) Uani 1 1 d . . . . .
H14F H 0.143924 0.474250 0.732403 0.108 Uiso 1 1 calc R U . . .
C15F C 0.12783(15) 0.5927(3) 0.71573(9) 0.0822(13) Uani 1 1 d . . . . .
H15F H 0.095060 0.588709 0.714981 0.099 Uiso 1 1 calc R U . . .
C16F C 0.14656(12) 0.6663(2) 0.70655(8) 0.0642(9) Uani 1 1 d . . . . .
H16F H 0.126001 0.711705 0.698883 0.077 Uiso 1 1 calc R U . . .
C17F C 0.31097(15) 0.5312(2) 0.72890(9) 0.0866(12) Uani 1 1 d . . . . .
H17S H 0.320525 0.526261 0.751785 0.130 Uiso 1 1 calc R U . . .
H17T H 0.338918 0.537201 0.719834 0.130 Uiso 1 1 calc R U . . .
H17U H 0.293651 0.480360 0.720412 0.130 Uiso 1 1 calc R U . . .
C21F C 0.19100(10) 0.80501(19) 0.60647(7) 0.0477(7) Uani 1 1 d . . . . .
C22F C 0.14076(10) 0.7960(2) 0.61249(7) 0.0523(8) Uani 1 1 d . . . . .
C23F C 0.20109(12) 0.7509(2) 0.57994(7) 0.0695(10) Uani 1 1 d . . . . .
H23S H 0.182133 0.770712 0.559952 0.104 Uiso 1 1 calc R U . . .
H23T H 0.234476 0.755027 0.579339 0.104 Uiso 1 1 calc R U . . .
H23U H 0.193178 0.691965 0.583374 0.104 Uiso 1 1 calc R U . . .
C24F C 0.20571(14) 0.8953(2) 0.60226(9) 0.0807(12) Uani 1 1 d . . . . .
H24S H 0.187426 0.917792 0.582478 0.121 Uiso 1 1 calc R U . . .
H24T H 0.200002 0.929786 0.619790 0.121 Uiso 1 1 calc R U . . .
H24U H 0.239202 0.896861 0.601778 0.121 Uiso 1 1 calc R U . . .
C25F C 0.10747(13) 0.8642(3) 0.59737(10) 0.0936(14) Uani 1 1 d . . . . .
H25S H 0.102014 0.858643 0.574479 0.140 Uiso 1 1 calc R U . . .
H25T H 0.077579 0.858548 0.604186 0.140 Uiso 1 1 calc R U . . .
H25U H 0.121172 0.919689 0.603628 0.140 Uiso 1 1 calc R U . . .
C26F C 0.11985(13) 0.7102(3) 0.60430(9) 0.0865(12) Uani 1 1 d . . . . .
H26S H 0.114252 0.702102 0.581503 0.130 Uiso 1 1 calc R U . . .
H26T H 0.141594 0.666806 0.614746 0.130 Uiso 1 1 calc R U . . .
H26U H 0.090043 0.705746 0.611287 0.130 Uiso 1 1 calc R U . . .
O31F O 0.32719(8) 0.81794(15) 0.63174(5) 0.0661(6) Uani 1 1 d D . . . .
C32F C 0.3494(8) 0.8986(9) 0.6382(3) 0.049(5) Uani 0.32(3) 1 d D U P F 1
H32K H 0.377346 0.894118 0.655467 0.059 Uiso 0.32(3) 1 calc R U P F 1
H32L H 0.327321 0.939896 0.644304 0.059 Uiso 0.32(3) 1 calc R U P F 1
C33F C 0.3634(9) 0.9260(13) 0.6081(4) 0.081(6) Uani 0.32(3) 1 d D U P F 1
H33K H 0.353225 0.984792 0.602652 0.097 Uiso 0.32(3) 1 calc R U P F 1
H33L H 0.397878 0.922526 0.610200 0.097 Uiso 0.32(3) 1 calc R U P F 1
C32" C 0.3360(7) 0.9085(6) 0.6368(2) 0.104(5) Uani 0.68(3) 1 d D U P F 2
H32M H 0.363797 0.918140 0.653895 0.125 Uiso 0.68(3) 1 calc R U P F 2
H32N H 0.308535 0.936816 0.642359 0.125 Uiso 0.68(3) 1 calc R U P F 2
C33" C 0.3448(6) 0.9418(6) 0.60579(19) 0.096(3) Uani 0.68(3) 1 d D U P F 2
H33M H 0.376830 0.965498 0.608555 0.115 Uiso 0.68(3) 1 calc R U P F 2
H33N H 0.321813 0.986587 0.597411 0.115 Uiso 0.68(3) 1 calc R U P F 2
C34F C 0.33894(16) 0.8658(3) 0.58348(10) 0.0981(15) Uani 1 1 d D . . . .
H34O H 0.305967 0.882320 0.574896 0.118 Uiso 0.32(3) 1 calc R U P F 1
H34P H 0.355889 0.858384 0.566166 0.118 Uiso 0.32(3) 1 calc R U P F 1
H34Q H 0.308030 0.867539 0.568791 0.118 Uiso 0.68(3) 1 calc R U P F 2
H34R H 0.363945 0.865269 0.571158 0.118 Uiso 0.68(3) 1 calc R U P F 2
C35F C 0.34250(12) 0.7914(3) 0.60387(8) 0.0775(11) Uani 1 1 d D . . . .
H35I H 0.322262 0.745302 0.593259 0.093 Uiso 1 1 calc R U . . .
H35J H 0.375325 0.770891 0.609234 0.093 Uiso 1 1 calc R U . . .
O41F O 0.29893(6) 0.63850(13) 0.64076(5) 0.0531(5) Uani 1 1 d . . . . .
C42F C 0.34426(11) 0.5975(2) 0.64706(10) 0.0755(11) Uani 1 1 d . . . . .
H42S H 0.361704 0.611937 0.668445 0.091 Uiso 1 1 calc R U . . .
H42T H 0.362954 0.616453 0.631759 0.091 Uiso 1 1 calc R U . . .
C43F C 0.33625(11) 0.5056(2) 0.64434(10) 0.0726(10) Uani 1 1 d . . . . .
H43G H 0.354131 0.476173 0.663124 0.087 Uiso 1 1 calc R U . . .
H43H H 0.346225 0.483225 0.625518 0.087 Uiso 1 1 calc R U . . .
C44F C 0.28415(11) 0.4932(2) 0.64160(9) 0.0629(9) Uani 1 1 d . . . . .
H44M H 0.272042 0.447178 0.626701 0.075 Uiso 1 1 calc R U . . .
H44N H 0.276664 0.480288 0.662269 0.075 Uiso 1 1 calc R U . . .
C45F C 0.26432(11) 0.5775(2) 0.62940(10) 0.0772(12) Uani 1 1 d . . . . .
H45M H 0.256834 0.577487 0.606147 0.093 Uiso 1 1 calc R U . . .
H45N H 0.235216 0.589700 0.636968 0.093 Uiso 1 1 calc R U . . .
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'
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
O1 Li1 O41 109.1(2) . . ?
O1 Li1 O31 113.7(3) . . ?
O41 Li1 O31 104.4(2) . . ?
O1 Li1 C1 84.82(19) . . ?
O41 Li1 C1 117.8(2) . . ?
O31 Li1 C1 125.2(2) . . ?
C1 B1 C11 112.6(2) . . ?
C1 B1 C7 111.1(3) . . ?
C11 B1 C7 110.5(2) . . ?
C1 B1 B3 109.1(2) . . ?
C11 B1 B3 106.1(2) . . ?
C7 B1 B3 107.2(2) . . ?
C12 B2 C2 119.6(3) . . ?
C12 B2 C17 120.3(4) . . ?
C2 B2 C17 120.0(4) . . ?
O2 B3 O1 108.9(3) . . ?
O2 B3 B1 125.7(3) . . ?
O1 B3 B1 125.4(3) . . ?
B3 O1 C21 108.7(2) . . ?
B3 O1 Li1 117.1(2) . . ?
C21 O1 Li1 133.2(2) . . ?
B3 O2 C22 109.2(2) . . ?
C2 C1 C6 116.6(3) . . ?
C2 C1 B1 123.3(3) . . ?
C6 C1 B1 120.1(3) . . ?
C2 C1 Li1 82.1(2) . . ?
C6 C1 Li1 86.9(2) . . ?
B1 C1 Li1 99.5(2) . . ?
C1 C2 C3 118.1(4) . . ?
C1 C2 B2 119.9(3) . . ?
C3 C2 B2 121.8(3) . . ?
C4 C3 C2 123.5(4) . . ?
C4 C3 H3 118.3 . . ?
C2 C3 H3 118.3 . . ?
C3 C4 C5 117.8(4) . . ?
C3 C4 H4 121.1 . . ?
C5 C4 H4 121.1 . . ?
C6 C5 C4 121.0(5) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C5 C6 C1 123.0(4) . . ?
C5 C6 H6 118.5 . . ?
C1 C6 H6 118.5 . . ?
B1 C7 H7A 109.5 . . ?
B1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
B1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C16 C11 C12 117.1(3) . . ?
C16 C11 B1 119.6(3) . . ?
C12 C11 B1 123.3(3) . . ?
C11 C12 C13 118.4(3) . . ?
C11 C12 B2 120.0(3) . . ?
C13 C12 B2 121.6(3) . . ?
C14 C13 C12 122.3(4) . . ?
C14 C13 H13 118.8 . . ?
C12 C13 H13 118.8 . . ?
C13 C14 C15 119.3(4) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 H14 120.3 . . ?
C14 C15 C16 120.6(4) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C15 C16 C11 122.2(4) . . ?
C15 C16 H16 118.9 . . ?
C11 C16 H16 118.9 . . ?
B2 C17 H17A 109.5 . . ?
B2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
B2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O1 C21 C23 109.3(2) . . ?
O1 C21 C24 106.8(2) . . ?
C23 C21 C24 110.1(3) . . ?
O1 C21 C22 101.5(2) . . ?
C23 C21 C22 115.5(3) . . ?
C24 C21 C22 112.9(3) . . ?
O2 C22 C25 108.4(2) . . ?
O2 C22 C26 107.5(2) . . ?
C25 C22 C26 111.3(3) . . ?
O2 C22 C21 102.2(2) . . ?
C25 C22 C21 114.4(3) . . ?
C26 C22 C21 112.3(3) . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 H26A 109.5 . . ?
C22 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C22 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C32 O31 C35 106.8(2) . . ?
C32 O31 Li1 126.7(3) . . ?
C35 O31 Li1 125.6(2) . . ?
O31 C32 C33 105.7(3) . . ?
O31 C32 H32A 110.6 . . ?
C33 C32 H32A 110.6 . . ?
O31 C32 H32B 110.6 . . ?
C33 C32 H32B 110.6 . . ?
H32A C32 H32B 108.7 . . ?
C34 C33 C32 106.1(3) . . ?
C34 C33 H33A 110.5 . . ?
C32 C33 H33A 110.5 . . ?
C34 C33 H33B 110.5 . . ?
C32 C33 H33B 110.5 . . ?
H33A C33 H33B 108.7 . . ?
C33 C34 C35 103.2(3) . . ?
C33 C34 H34A 111.1 . . ?
C35 C34 H34A 111.1 . . ?
C33 C34 H34B 111.1 . . ?
C35 C34 H34B 111.1 . . ?
H34A C34 H34B 109.1 . . ?
O31 C35 C34 105.8(3) . . ?
O31 C35 H35A 110.6 . . ?
C34 C35 H35A 110.6 . . ?
O31 C35 H35B 110.6 . . ?
C34 C35 H35B 110.6 . . ?
H35A C35 H35B 108.7 . . ?
C42 O41 C45 104.3(4) . . ?
C45 O41 C42' 109.1(5) . . ?
C42 O41 Li1 130.3(4) . . ?
C45 O41 Li1 125.2(2) . . ?
C42' O41 Li1 121.0(6) . . ?
O41 C42 C43 103.7(6) . . ?
O41 C42 H42A 111.0 . . ?
C43 C42 H42A 111.0 . . ?
O41 C42 H42B 111.0 . . ?
C43 C42 H42B 111.0 . . ?
H42A C42 H42B 109.0 . . ?
C43 C42' O41 107.4(8) . . ?
C43 C42' H42C 110.2 . . ?
O41 C42' H42C 110.2 . . ?
C43 C42' H42D 110.2 . . ?
O41 C42' H42D 110.2 . . ?
H42C C42' H42D 108.5 . . ?
C42' C43 C44 109.3(5) . . ?
C44 C43 C42 103.1(4) . . ?
C44 C43 H43I 111.1 . . ?
C42 C43 H43I 111.1 . . ?
C44 C43 H43J 111.1 . . ?
C42 C43 H43J 111.1 . . ?
H43I C43 H43J 109.1 . . ?
C42' C43 H43K 109.8 . . ?
C44 C43 H43K 109.8 . . ?
C42' C43 H43L 109.8 . . ?
C44 C43 H43L 109.8 . . ?
H43K C43 H43L 108.3 . . ?
C45 C44 C43 105.0(3) . . ?
C45 C44 H44A 110.7 . . ?
C43 C44 H44A 110.7 . . ?
C45 C44 H44B 110.7 . . ?
C43 C44 H44B 110.7 . . ?
H44A C44 H44B 108.8 . . ?
O41 C45 C44 107.1(2) . . ?
O41 C45 H45A 110.3 . . ?
C44 C45 H45A 110.3 . . ?
O41 C45 H45B 110.3 . . ?
C44 C45 H45B 110.3 . . ?
H45A C45 H45B 108.5 . . ?
O41A Li1A O1A 112.9(3) . . ?
O41A Li1A O31A 109.6(3) . . ?
O1A Li1A O31A 111.8(3) . . ?
O41A Li1A C6A 120.8(3) . . ?
O1A Li1A C6A 96.8(2) . . ?
O31A Li1A C6A 104.2(2) . . ?
O41A Li1A C1A 100.1(2) . . ?
O1A Li1A C1A 84.54(18) . . ?
O31A Li1A C1A 135.5(2) . . ?
C6A Li1A C1A 31.32(10) . . ?
O41A Li1A B3A 105.1(2) . . ?
O1A Li1A B3A 26.74(11) . . ?
O31A Li1A B3A 135.9(3) . . ?
C6A Li1A B3A 79.45(16) . . ?
C1A Li1A B3A 59.75(13) . . ?
C11A B1A C1A 113.1(2) . . ?
C11A B1A C7A 110.6(2) . . ?
C1A B1A C7A 110.4(2) . . ?
C11A B1A B3A 109.7(2) . . ?
C1A B1A B3A 111.2(2) . . ?
C7A B1A B3A 101.1(2) . . ?
C12A B2A C2A 118.6(3) . . ?
C12A B2A C17A 120.3(3) . . ?
C2A B2A C17A 121.1(3) . . ?
O2A B3A O1A 109.5(2) . . ?
O2A B3A B1A 125.4(3) . . ?
O1A B3A B1A 124.5(2) . . ?
O2A B3A Li1A 142.6(2) . . ?
O1A B3A Li1A 37.94(16) . . ?
B1A B3A Li1A 91.00(19) . . ?
B3A O1A C21A 109.8(2) . . ?
B3A O1A Li1A 115.3(2) . . ?
C21A O1A Li1A 128.9(2) . . ?
B3A O2A C22A 109.5(2) . . ?
C6A C1A C2A 116.2(3) . . ?
C6A C1A B1A 121.5(3) . . ?
C2A C1A B1A 122.2(2) . . ?
C6A C1A Li1A 64.43(19) . . ?
C2A C1A Li1A 105.6(2) . . ?
B1A C1A Li1A 97.88(19) . . ?
C3A C2A C1A 119.2(3) . . ?
C3A C2A B2A 119.8(3) . . ?
C1A C2A B2A 120.9(3) . . ?
C4A C3A C2A 123.3(3) . . ?
C4A C3A H3A 118.3 . . ?
C2A C3A H3A 118.3 . . ?
C3A C4A C5A 118.2(3) . . ?
C3A C4A H4A 120.9 . . ?
C5A C4A H4A 120.9 . . ?
C4A C5A C6A 120.1(3) . . ?
C4A C5A H5A 119.9 . . ?
C6A C5A H5A 119.9 . . ?
C5A C6A C1A 122.9(3) . . ?
C5A C6A Li1A 97.4(2) . . ?
C1A C6A Li1A 84.2(2) . . ?
C5A C6A H6A 118.5 . . ?
C1A C6A H6A 118.5 . . ?
Li1A C6A H6A 88.3 . . ?
B1A C7A H7A1 109.5 . . ?
B1A C7A H7A2 109.5 . . ?
H7A1 C7A H7A2 109.5 . . ?
B1A C7A H7A3 109.5 . . ?
H7A1 C7A H7A3 109.5 . . ?
H7A2 C7A H7A3 109.5 . . ?
C16A C11A C12A 117.1(3) . . ?
C16A C11A B1A 119.8(3) . . ?
C12A C11A B1A 123.0(2) . . ?
C11A C12A C13A 118.2(3) . . ?
C11A C12A B2A 120.6(3) . . ?
C13A C12A B2A 121.2(3) . . ?
C14A C13A C12A 121.7(3) . . ?
C14A C13A H13A 119.2 . . ?
C12A C13A H13A 119.2 . . ?
C15A C14A C13A 119.9(3) . . ?
C15A C14A H14A 120.0 . . ?
C13A C14A H14A 120.0 . . ?
C14A C15A C16A 120.3(3) . . ?
C14A C15A H15A 119.9 . . ?
C16A C15A H15A 119.9 . . ?
C15A C16A C11A 122.8(3) . . ?
C15A C16A H16A 118.6 . . ?
C11A C16A H16A 118.6 . . ?
B2A C17A H17D 109.5 . . ?
B2A C17A H17E 109.5 . . ?
H17D C17A H17E 109.5 . . ?
B2A C17A H17F 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
O1A C21A C24A 108.2(2) . . ?
O1A C21A C23A 107.4(2) . . ?
C24A C21A C23A 110.8(3) . . ?
O1A C21A C22A 102.6(2) . . ?
C24A C21A C22A 114.5(3) . . ?
C23A C21A C22A 112.8(3) . . ?
O2A C22A C26A 108.5(3) . . ?
O2A C22A C25A 104.8(3) . . ?
C26A C22A C25A 110.2(3) . . ?
O2A C22A C21A 103.4(2) . . ?
C26A C22A C21A 115.8(3) . . ?
C25A C22A C21A 113.2(3) . . ?
C21A C23A H23D 109.5 . . ?
C21A C23A H23E 109.5 . . ?
H23D C23A H23E 109.5 . . ?
C21A C23A H23F 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
C21A C24A H24D 109.5 . . ?
C21A C24A H24E 109.5 . . ?
H24D C24A H24E 109.5 . . ?
C21A C24A H24F 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
C22A C25A H25D 109.5 . . ?
C22A C25A H25E 109.5 . . ?
H25D C25A H25E 109.5 . . ?
C22A C25A H25F 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?
C22A C26A H26D 109.5 . . ?
C22A C26A H26E 109.5 . . ?
H26D C26A H26E 109.5 . . ?
C22A C26A H26F 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
C35A O31A C32A 108.5(3) . . ?
C35A O31A Li1A 131.0(3) . . ?
C32A O31A Li1A 120.5(3) . . ?
C33A C32A O31A 108.2(4) . . ?
C33A C32A H32C 110.1 . . ?
O31A C32A H32C 110.1 . . ?
C33A C32A H32D 110.1 . . ?
O31A C32A H32D 110.1 . . ?
H32C C32A H32D 108.4 . . ?
C32A C33A C34A 108.4(4) . . ?
C32A C33A H33C 110.0 . . ?
C34A C33A H33C 110.0 . . ?
C32A C33A H33D 110.0 . . ?
C34A C33A H33D 110.0 . . ?
H33C C33A H33D 108.4 . . ?
C33A C34A C35A 106.4(4) . . ?
C33A C34A H34C 110.5 . . ?
C35A C34A H34C 110.5 . . ?
C33A C34A H34D 110.5 . . ?
C35A C34A H34D 110.5 . . ?
H34C C34A H34D 108.6 . . ?
O31A C35A C34A 106.0(4) . . ?
O31A C35A H35C 110.5 . . ?
C34A C35A H35C 110.5 . . ?
O31A C35A H35D 110.5 . . ?
C34A C35A H35D 110.5 . . ?
H35C C35A H35D 108.7 . . ?
C42A O41A C45A 106.5(2) . . ?
C42A O41A Li1A 130.0(2) . . ?
C45A O41A Li1A 123.3(2) . . ?
O41A C42A C43A 105.4(3) . . ?
O41A C42A H42E 110.7 . . ?
C43A C42A H42E 110.7 . . ?
O41A C42A H42F 110.7 . . ?
C43A C42A H42F 110.7 . . ?
H42E C42A H42F 108.8 . . ?
C42A C43A C44A 104.1(3) . . ?
C42A C43A H43A 110.9 . . ?
C44A C43A H43A 110.9 . . ?
C42A C43A H43B 110.9 . . ?
C44A C43A H43B 110.9 . . ?
H43A C43A H43B 109.0 . . ?
C43A C44A C45A 105.2(3) . . ?
C43A C44A H44C 110.7 . . ?
C45A C44A H44C 110.7 . . ?
C43A C44A H44D 110.7 . . ?
C45A C44A H44D 110.7 . . ?
H44C C44A H44D 108.8 . . ?
O41A C45A C44A 106.4(2) . . ?
O41A C45A H45C 110.5 . . ?
C44A C45A H45C 110.5 . . ?
O41A C45A H45D 110.5 . . ?
C44A C45A H45D 110.5 . . ?
H45C C45A H45D 108.6 . . ?
O1B Li1B O41B 112.6(3) . . ?
O1B Li1B O31B 112.1(3) . . ?
O41B Li1B O31B 109.8(3) . . ?
O1B Li1B C6B 91.3(2) . . ?
O41B Li1B C6B 125.2(3) . . ?
O31B Li1B C6B 104.6(2) . . ?
O1B Li1B C1B 83.22(19) . . ?
O41B Li1B C1B 100.9(2) . . ?
O31B Li1B C1B 135.5(3) . . ?
C6B Li1B C1B 31.32(11) . . ?
O1B Li1B B3B 26.52(11) . . ?
O41B Li1B B3B 103.4(2) . . ?
O31B Li1B B3B 136.8(3) . . ?
C6B Li1B B3B 76.34(16) . . ?
C1B Li1B B3B 59.44(14) . . ?
C11B B1B C1B 112.5(2) . . ?
C11B B1B C7B 109.9(2) . . ?
C1B B1B C7B 111.3(2) . . ?
C11B B1B B3B 111.8(2) . . ?
C1B B1B B3B 110.6(2) . . ?
C7B B1B B3B 100.2(2) . . ?
C12B B2B C2B 118.9(3) . . ?
C12B B2B C17B 120.5(3) . . ?
C2B B2B C17B 120.6(3) . . ?
O2B B3B O1B 109.2(2) . . ?
O2B B3B B1B 125.9(3) . . ?
O1B B3B B1B 124.2(2) . . ?
O2B B3B Li1B 142.3(2) . . ?
O1B B3B Li1B 37.67(16) . . ?
B1B B3B Li1B 91.0(2) . . ?
B3B O1B C21B 109.6(2) . . ?
B3B O1B Li1B 115.8(2) . . ?
C21B O1B Li1B 128.7(2) . . ?
B3B O2B C22B 109.4(2) . . ?
C2B C1B C6B 116.7(3) . . ?
C2B C1B B1B 123.2(2) . . ?
C6B C1B B1B 120.1(3) . . ?
C2B C1B Li1B 99.5(2) . . ?
C6B C1B Li1B 69.4(2) . . ?
B1B C1B Li1B 98.8(2) . . ?
C1B C2B C3B 118.9(3) . . ?
C1B C2B B2B 120.2(3) . . ?
C3B C2B B2B 120.7(3) . . ?
C4B C3B C2B 122.2(4) . . ?
C4B C3B H3B 118.9 . . ?
C2B C3B H3B 118.9 . . ?
C5B C4B C3B 118.8(3) . . ?
C5B C4B H4B 120.6 . . ?
C3B C4B H4B 120.6 . . ?
C4B C5B C6B 120.7(3) . . ?
C4B C5B H5B 119.6 . . ?
C6B C5B H5B 119.6 . . ?
C5B C6B C1B 122.6(3) . . ?
C5B C6B Li1B 97.2(3) . . ?
C1B C6B Li1B 79.3(2) . . ?
C5B C6B H6B 118.7 . . ?
C1B C6B H6B 118.7 . . ?
Li1B C6B H6B 93.6 . . ?
B1B C7B H7B1 109.5 . . ?
B1B C7B H7B2 109.5 . . ?
H7B1 C7B H7B2 109.5 . . ?
B1B C7B H7B3 109.5 . . ?
H7B1 C7B H7B3 109.5 . . ?
H7B2 C7B H7B3 109.5 . . ?
C16B C11B C12B 116.9(3) . . ?
C16B C11B B1B 120.4(3) . . ?
C12B C11B B1B 122.7(2) . . ?
C13B C12B C11B 119.3(3) . . ?
C13B C12B B2B 119.9(3) . . ?
C11B C12B B2B 120.8(3) . . ?
C14B C13B C12B 122.2(3) . . ?
C14B C13B H13B 118.9 . . ?
C12B C13B H13B 118.9 . . ?
C13B C14B C15B 118.7(3) . . ?
C13B C14B H14B 120.6 . . ?
C15B C14B H14B 120.6 . . ?
C14B C15B C16B 120.8(3) . . ?
C14B C15B H15B 119.6 . . ?
C16B C15B H15B 119.6 . . ?
C15B C16B C11B 122.1(3) . . ?
C15B C16B H16B 118.9 . . ?
C11B C16B H16B 118.9 . . ?
B2B C17B H17G 109.5 . . ?
B2B C17B H17H 109.5 . . ?
H17G C17B H17H 109.5 . . ?
B2B C17B H17I 109.5 . . ?
H17G C17B H17I 109.5 . . ?
H17H C17B H17I 109.5 . . ?
O1B C21B C23B 107.9(2) . . ?
O1B C21B C24B 107.8(2) . . ?
C23B C21B C24B 109.9(3) . . ?
O1B C21B C22B 102.3(2) . . ?
C23B C21B C22B 113.9(2) . . ?
C24B C21B C22B 114.5(3) . . ?
O2B C22B C25B 109.3(2) . . ?
O2B C22B C26B 105.3(2) . . ?
C25B C22B C26B 109.9(3) . . ?
O2B C22B C21B 103.3(2) . . ?
C25B C22B C21B 114.9(3) . . ?
C26B C22B C21B 113.4(3) . . ?
C21B C23B H23G 109.5 . . ?
C21B C23B H23H 109.5 . . ?
H23G C23B H23H 109.5 . . ?
C21B C23B H23I 109.5 . . ?
H23G C23B H23I 109.5 . . ?
H23H C23B H23I 109.5 . . ?
C21B C24B H24G 109.5 . . ?
C21B C24B H24H 109.5 . . ?
H24G C24B H24H 109.5 . . ?
C21B C24B H24I 109.5 . . ?
H24G C24B H24I 109.5 . . ?
H24H C24B H24I 109.5 . . ?
C22B C25B H25G 109.5 . . ?
C22B C25B H25H 109.5 . . ?
H25G C25B H25H 109.5 . . ?
C22B C25B H25I 109.5 . . ?
H25G C25B H25I 109.5 . . ?
H25H C25B H25I 109.5 . . ?
C22B C26B H26G 109.5 . . ?
C22B C26B H26H 109.5 . . ?
H26G C26B H26H 109.5 . . ?
C22B C26B H26I 109.5 . . ?
H26G C26B H26I 109.5 . . ?
H26H C26B H26I 109.5 . . ?
C32B O31B C35B 107.3(3) . . ?
C32B O31B Li1B 128.7(3) . . ?
C35B O31B Li1B 123.3(3) . . ?
C33B C32B O31B 108.1(5) . . ?
O31B C32B C33' 99.7(5) . . ?
C33B C32B H32O 110.1 . . ?
O31B C32B H32O 110.1 . . ?
C33B C32B H32P 110.1 . . ?
O31B C32B H32P 110.1 . . ?
H32O C32B H32P 108.4 . . ?
O31B C32B H32Q 111.8 . . ?
C33' C32B H32Q 111.8 . . ?
O31B C32B H32R 111.8 . . ?
C33' C32B H32R 111.8 . . ?
H32Q C32B H32R 109.5 . . ?
C32B C33B C34B 100.4(8) . . ?
C32B C33B H33E 111.7 . . ?
C34B C33B H33E 111.7 . . ?
C32B C33B H33F 111.7 . . ?
C34B C33B H33F 111.7 . . ?
H33E C33B H33F 109.5 . . ?
C34B C33' C32B 106.9(6) . . ?
C34B C33' H33G 110.3 . . ?
C32B C33' H33G 110.3 . . ?
C34B C33' H33H 110.3 . . ?
C32B C33' H33H 110.3 . . ?
H33G C33' H33H 108.6 . . ?
C33' C34B C35B 105.9(5) . . ?
C35B C34B C33B 95.1(5) . . ?
C35B C34B H34K 112.7 . . ?
C33B C34B H34K 112.7 . . ?
C35B C34B H34L 112.7 . . ?
C33B C34B H34L 112.7 . . ?
H34K C34B H34L 110.2 . . ?
C33' C34B H34M 110.6 . . ?
C35B C34B H34M 110.6 . . ?
C33' C34B H34N 110.6 . . ?
C35B C34B H34N 110.6 . . ?
H34M C34B H34N 108.7 . . ?
C34B C35B O31B 106.0(3) . . ?
C34B C35B H35E 110.5 . . ?
O31B C35B H35E 110.5 . . ?
C34B C35B H35F 110.5 . . ?
O31B C35B H35F 110.5 . . ?
H35E C35B H35F 108.7 . . ?
C42B O41B C45B 103.9(4) . . ?
C45B O41B C42" 112.6(8) . . ?
C42B O41B Li1B 135.5(4) . . ?
C45B O41B Li1B 120.5(2) . . ?
C42" O41B Li1B 121.9(9) . . ?
O41B C42B C43B 105.2(5) . . ?
O41B C42B H42G 110.7 . . ?
C43B C42B H42G 110.7 . . ?
O41B C42B H42H 110.7 . . ?
C43B C42B H42H 110.7 . . ?
H42G C42B H42H 108.8 . . ?
O41B C42" C43B 104.2(12) . . ?
O41B C42" H42I 110.9 . . ?
C43B C42" H42I 110.9 . . ?
O41B C42" H42J 110.9 . . ?
C43B C42" H42J 110.9 . . ?
H42I C42" H42J 108.9 . . ?
C42" C43B C44B 109.0(7) . . ?
C44B C43B C42B 103.3(4) . . ?
C44B C43B H43M 111.1 . . ?
C42B C43B H43M 111.1 . . ?
C44B C43B H43N 111.1 . . ?
C42B C43B H43N 111.1 . . ?
H43M C43B H43N 109.1 . . ?
C42" C43B H43O 109.9 . . ?
C44B C43B H43O 109.9 . . ?
C42" C43B H43P 109.9 . . ?
C44B C43B H43P 109.9 . . ?
H43O C43B H43P 108.3 . . ?
C45B C44B C43B 105.1(3) . . ?
C45B C44B H44E 110.7 . . ?
C43B C44B H44E 110.7 . . ?
C45B C44B H44F 110.7 . . ?
C43B C44B H44F 110.7 . . ?
H44E C44B H44F 108.8 . . ?
O41B C45B C44B 107.5(3) . . ?
O41B C45B H45E 110.2 . . ?
C44B C45B H45E 110.2 . . ?
O41B C45B H45F 110.2 . . ?
C44B C45B H45F 110.2 . . ?
H45E C45B H45F 108.5 . . ?
O41C Li1C O1C 108.5(3) . . ?
O41C Li1C O31C 107.4(3) . . ?
O1C Li1C O31C 113.7(3) . . ?
O41C Li1C C6C 130.3(3) . . ?
O1C Li1C C6C 97.3(2) . . ?
O31C Li1C C6C 99.5(2) . . ?
O41C Li1C C1C 107.6(2) . . ?
O1C Li1C C1C 86.23(19) . . ?
O31C Li1C C1C 130.8(3) . . ?
C6C Li1C C1C 31.55(11) . . ?
O41C Li1C B3C 110.7(2) . . ?
O1C Li1C B3C 26.12(11) . . ?
O31C Li1C B3C 132.4(3) . . ?
C6C Li1C B3C 76.56(16) . . ?
C1C Li1C B3C 60.39(14) . . ?
C1C B1C C11C 112.2(2) . . ?
C1C B1C C7C 110.6(3) . . ?
C11C B1C C7C 110.0(2) . . ?
C1C B1C B3C 111.1(2) . . ?
C11C B1C B3C 106.8(2) . . ?
C7C B1C B3C 106.0(2) . . ?
C2C B2C C12C 119.0(3) . . ?
C2C B2C C17C 121.1(3) . . ?
C12C B2C C17C 119.9(3) . . ?
O2C B3C O1C 108.6(3) . . ?
O2C B3C B1C 125.1(3) . . ?
O1C B3C B1C 126.2(2) . . ?
O2C B3C Li1C 145.8(2) . . ?
O1C B3C Li1C 37.29(16) . . ?
B1C B3C Li1C 89.07(19) . . ?
B3C O1C C21C 109.7(2) . . ?
B3C O1C Li1C 116.6(2) . . ?
C21C O1C Li1C 133.6(2) . . ?
B3C O2C C22C 110.2(2) . . ?
C6C C1C C2C 116.4(3) . . ?
C6C C1C B1C 120.2(3) . . ?
C2C C1C B1C 123.4(3) . . ?
C6C C1C Li1C 73.3(2) . . ?
C2C C1C Li1C 96.7(2) . . ?
B1C C1C Li1C 98.9(2) . . ?
C3C C2C C1C 119.1(3) . . ?
C3C C2C B2C 120.0(3) . . ?
C1C C2C B2C 120.9(3) . . ?
C4C C3C C2C 122.5(4) . . ?
C4C C3C H3C 118.8 . . ?
C2C C3C H3C 118.8 . . ?
C3C C4C C5C 119.2(4) . . ?
C3C C4C H4C 120.4 . . ?
C5C C4C H4C 120.4 . . ?
C4C C5C C6C 120.2(4) . . ?
C4C C5C H5C 119.9 . . ?
C6C C5C H5C 119.9 . . ?
C5C C6C C1C 122.6(4) . . ?
C5C C6C Li1C 98.3(3) . . ?
C1C C6C Li1C 75.1(2) . . ?
C5C C6C H6C 118.7 . . ?
C1C C6C H6C 118.7 . . ?
Li1C C6C H6C 96.8 . . ?
B1C C7C H7C1 109.5 . . ?
B1C C7C H7C2 109.5 . . ?
H7C1 C7C H7C2 109.5 . . ?
B1C C7C H7C3 109.5 . . ?
H7C1 C7C H7C3 109.5 . . ?
H7C2 C7C H7C3 109.5 . . ?
C16C C11C C12C 117.0(3) . . ?
C16C C11C B1C 119.4(3) . . ?
C12C C11C B1C 123.6(2) . . ?
C13C C12C C11C 118.4(3) . . ?
C13C C12C B2C 121.5(3) . . ?
C11C C12C B2C 120.1(3) . . ?
C14C C13C C12C 122.4(3) . . ?
C14C C13C H13C 118.8 . . ?
C12C C13C H13C 118.8 . . ?
C13C C14C C15C 119.5(3) . . ?
C13C C14C H14C 120.3 . . ?
C15C C14C H14C 120.3 . . ?
C14C C15C C16C 119.8(3) . . ?
C14C C15C H15C 120.1 . . ?
C16C C15C H15C 120.1 . . ?
C15C C16C C11C 122.9(3) . . ?
C15C C16C H16C 118.6 . . ?
C11C C16C H16C 118.6 . . ?
B2C C17C H17J 109.5 . . ?
B2C C17C H17K 109.5 . . ?
H17J C17C H17K 109.5 . . ?
B2C C17C H17L 109.5 . . ?
H17J C17C H17L 109.5 . . ?
H17K C17C H17L 109.5 . . ?
O1C C21C C23C 109.2(2) . . ?
O1C C21C C24C 106.7(2) . . ?
C23C C21C C24C 110.1(3) . . ?
O1C C21C C22C 101.7(2) . . ?
C23C C21C C22C 115.2(3) . . ?
C24C C21C C22C 113.2(3) . . ?
O2C C22C C25C 110.2(3) . . ?
O2C C22C C26C 105.8(3) . . ?
C25C C22C C26C 109.1(3) . . ?
O2C C22C C21C 103.3(2) . . ?
C25C C22C C21C 115.5(3) . . ?
C26C C22C C21C 112.5(3) . . ?
C21C C23C H23J 109.5 . . ?
C21C C23C H23K 109.5 . . ?
H23J C23C H23K 109.5 . . ?
C21C C23C H23L 109.5 . . ?
H23J C23C H23L 109.5 . . ?
H23K C23C H23L 109.5 . . ?
C21C C24C H24J 109.5 . . ?
C21C C24C H24K 109.5 . . ?
H24J C24C H24K 109.5 . . ?
C21C C24C H24L 109.5 . . ?
H24J C24C H24L 109.5 . . ?
H24K C24C H24L 109.5 . . ?
C22C C25C H25J 109.5 . . ?
C22C C25C H25K 109.5 . . ?
H25J C25C H25K 109.5 . . ?
C22C C25C H25L 109.5 . . ?
H25J C25C H25L 109.5 . . ?
H25K C25C H25L 109.5 . . ?
C22C C26C H26J 109.5 . . ?
C22C C26C H26K 109.5 . . ?
H26J C26C H26K 109.5 . . ?
C22C C26C H26L 109.5 . . ?
H26J C26C H26L 109.5 . . ?
H26K C26C H26L 109.5 . . ?
C35C O31C C32C 107.4(3) . . ?
C35C O31C Li1C 127.1(3) . . ?
C32C O31C Li1C 125.2(3) . . ?
O31C C32C C33C 105.0(3) . . ?
O31C C32C H32E 110.7 . . ?
C33C C32C H32E 110.7 . . ?
O31C C32C H32F 110.7 . . ?
C33C C32C H32F 110.7 . . ?
H32E C32C H32F 108.8 . . ?
C34C C33C C32C 103.7(3) . . ?
C34C C33C H33I 111.0 . . ?
C32C C33C H33I 111.0 . . ?
C34C C33C H33J 111.0 . . ?
C32C C33C H33J 111.0 . . ?
H33I C33C H33J 109.0 . . ?
C33C C34C C35C 108.1(3) . . ?
C33C C34C H34E 110.1 . . ?
C35C C34C H34E 110.1 . . ?
C33C C34C H34F 110.1 . . ?
C35C C34C H34F 110.1 . . ?
H34E C34C H34F 108.4 . . ?
O31C C35C C34C 106.5(3) . . ?
O31C C35C H35G 110.4 . . ?
C34C C35C H35G 110.4 . . ?
O31C C35C H35H 110.4 . . ?
C34C C35C H35H 110.4 . . ?
H35G C35C H35H 108.6 . . ?
C45C O41C C42C 107.4(3) . . ?
C45C O41C Li1C 122.9(2) . . ?
C42C O41C Li1C 127.7(3) . . ?
C43C C42C O41C 111.5(3) . . ?
C43C C42C H42K 109.3 . . ?
O41C C42C H42K 109.3 . . ?
C43C C42C H42L 109.3 . . ?
O41C C42C H42L 109.3 . . ?
H42K C42C H42L 108.0 . . ?
C42C C43C C44C 106.6(3) . . ?
C42C C43C H43C 110.4 . . ?
C44C C43C H43C 110.4 . . ?
C42C C43C H43D 110.4 . . ?
C44C C43C H43D 110.4 . . ?
H43C C43C H43D 108.6 . . ?
C45C C44C C43C 104.0(3) . . ?
C45C C44C H44G 111.0 . . ?
C43C C44C H44G 111.0 . . ?
C45C C44C H44H 111.0 . . ?
C43C C44C H44H 111.0 . . ?
H44G C44C H44H 109.0 . . ?
O41C C45C C44C 108.2(3) . . ?
O41C C45C H45G 110.1 . . ?
C44C C45C H45G 110.1 . . ?
O41C C45C H45H 110.1 . . ?
C44C C45C H45H 110.1 . . ?
H45G C45C H45H 108.4 . . ?
O41D Li1D O1D 108.7(2) . . ?
O41D Li1D O31D 106.7(2) . . ?
O1D Li1D O31D 113.5(3) . . ?
O41D Li1D C1D 120.6(2) . . ?
O1D Li1D C1D 83.39(18) . . ?
O31D Li1D C1D 121.3(2) . . ?
O41D Li1D C2D 95.0(2) . . ?
O1D Li1D C2D 108.5(2) . . ?
O31D Li1D C2D 122.1(2) . . ?
C1D Li1D C2D 30.72(10) . . ?
C1D B1D C11D 112.3(2) . . ?
C1D B1D C7D 112.5(3) . . ?
C11D B1D C7D 110.0(2) . . ?
C1D B1D B3D 108.5(2) . . ?
C11D B1D B3D 105.9(2) . . ?
C7D B1D B3D 107.2(2) . . ?
C12D B2D C2D 119.0(3) . . ?
C12D B2D C17D 121.0(3) . . ?
C2D B2D C17D 119.8(3) . . ?
O2D B3D O1D 109.1(3) . . ?
O2D B3D B1D 125.5(3) . . ?
O1D B3D B1D 125.4(2) . . ?
B3D O1D C21D 108.7(2) . . ?
B3D O1D Li1D 117.5(2) . . ?
C21D O1D Li1D 133.2(2) . . ?
B3D O2D C22D 109.1(2) . . ?
C6D C1D C2D 116.9(3) . . ?
C6D C1D B1D 120.0(3) . . ?
C2D C1D B1D 123.2(3) . . ?
C6D C1D Li1D 95.7(2) . . ?
C2D C1D Li1D 75.30(19) . . ?
B1D C1D Li1D 98.05(19) . . ?
C1D C2D C3D 118.6(3) . . ?
C1D C2D B2D 120.2(3) . . ?
C3D C2D B2D 120.9(3) . . ?
C1D C2D Li1D 73.98(18) . . ?
C3D C2D Li1D 95.4(2) . . ?
B2D C2D Li1D 105.3(2) . . ?
C4D C3D C2D 122.0(3) . . ?
C4D C3D H3D 119.0 . . ?
C2D C3D H3D 119.0 . . ?
C5D C4D C3D 119.1(3) . . ?
C5D C4D H4D 120.5 . . ?
C3D C4D H4D 120.5 . . ?
C4D C5D C6D 120.6(3) . . ?
C4D C5D H5D 119.7 . . ?
C6D C5D H5D 119.7 . . ?
C5D C6D C1D 122.8(3) . . ?
C5D C6D H6D 118.6 . . ?
C1D C6D H6D 118.6 . . ?
B1D C7D H7D1 109.5 . . ?
B1D C7D H7D2 109.5 . . ?
H7D1 C7D H7D2 109.5 . . ?
B1D C7D H7D3 109.5 . . ?
H7D1 C7D H7D3 109.5 . . ?
H7D2 C7D H7D3 109.5 . . ?
C16D C11D C12D 116.8(3) . . ?
C16D C11D B1D 120.2(3) . . ?
C12D C11D B1D 123.0(3) . . ?
C11D C12D C13D 119.4(3) . . ?
C11D C12D B2D 120.6(3) . . ?
C13D C12D B2D 120.0(3) . . ?
C14D C13D C12D 121.5(3) . . ?
C14D C13D H13D 119.2 . . ?
C12D C13D H13D 119.2 . . ?
C13D C14D C15D 119.4(3) . . ?
C13D C14D H14D 120.3 . . ?
C15D C14D H14D 120.3 . . ?
C14D C15D C16D 120.8(3) . . ?
C14D C15D H15D 119.6 . . ?
C16D C15D H15D 119.6 . . ?
C15D C16D C11D 122.0(3) . . ?
C15D C16D H16D 119.0 . . ?
C11D C16D H16D 119.0 . . ?
B2D C17D H17M 109.5 . . ?
B2D C17D H17N 109.5 . . ?
H17M C17D H17N 109.5 . . ?
B2D C17D H17O 109.5 . . ?
H17M C17D H17O 109.5 . . ?
H17N C17D H17O 109.5 . . ?
O1D C21D C23D 110.1(2) . . ?
O1D C21D C24D 106.6(2) . . ?
C23D C21D C24D 110.0(3) . . ?
O1D C21D C22D 101.3(2) . . ?
C23D C21D C22D 115.5(3) . . ?
C24D C21D C22D 112.7(3) . . ?
O2D C22D C25D 108.9(3) . . ?
O2D C22D C26D 107.1(3) . . ?
C25D C22D C26D 110.5(3) . . ?
O2D C22D C21D 102.4(2) . . ?
C25D C22D C21D 115.1(3) . . ?
C26D C22D C21D 112.3(3) . . ?
C21D C23D H23M 109.5 . . ?
C21D C23D H23N 109.5 . . ?
H23M C23D H23N 109.5 . . ?
C21D C23D H23O 109.5 . . ?
H23M C23D H23O 109.5 . . ?
H23N C23D H23O 109.5 . . ?
C21D C24D H24M 109.5 . . ?
C21D C24D H24N 109.5 . . ?
H24M C24D H24N 109.5 . . ?
C21D C24D H24O 109.5 . . ?
H24M C24D H24O 109.5 . . ?
H24N C24D H24O 109.5 . . ?
C22D C25D H25M 109.5 . . ?
C22D C25D H25N 109.5 . . ?
H25M C25D H25N 109.5 . . ?
C22D C25D H25O 109.5 . . ?
H25M C25D H25O 109.5 . . ?
H25N C25D H25O 109.5 . . ?
C22D C26D H26M 109.5 . . ?
C22D C26D H26N 109.5 . . ?
H26M C26D H26N 109.5 . . ?
C22D C26D H26O 109.5 . . ?
H26M C26D H26O 109.5 . . ?
H26N C26D H26O 109.5 . . ?
C32D O31D C35D 107.5(2) . . ?
C32D O31D Li1D 126.2(2) . . ?
C35D O31D Li1D 125.2(2) . . ?
O31D C32D C33D 105.2(3) . . ?
O31D C32D H32G 110.7 . . ?
C33D C32D H32G 110.7 . . ?
O31D C32D H32H 110.7 . . ?
C33D C32D H32H 110.7 . . ?
H32G C32D H32H 108.8 . . ?
C34' C33D C32D 101.2(6) . . ?
C32D C33D C34D 109.2(7) . . ?
C32D C33D H33O 109.8 . . ?
C34D C33D H33O 109.8 . . ?
C32D C33D H33P 109.8 . . ?
C34D C33D H33P 109.8 . . ?
H33O C33D H33P 108.3 . . ?
C34' C33D H33Q 111.5 . . ?
C32D C33D H33Q 111.5 . . ?
C34' C33D H33R 111.5 . . ?
C32D C33D H33R 111.5 . . ?
H33Q C33D H33R 109.3 . . ?
C33D C34D C35D 100.6(10) . . ?
C33D C34D H34G 111.6 . . ?
C35D C34D H34G 111.6 . . ?
C33D C34D H34H 111.6 . . ?
C35D C34D H34H 111.6 . . ?
H34G C34D H34H 109.4 . . ?
C33D C34' C35D 106.1(6) . . ?
C33D C34' H34I 110.5 . . ?
C35D C34' H34I 110.5 . . ?
C33D C34' H34J 110.5 . . ?
C35D C34' H34J 110.5 . . ?
H34I C34' H34J 108.7 . . ?
O31D C35D C34' 104.8(5) . . ?
O31D C35D C34D 106.9(7) . . ?
O31D C35D H35K 110.3 . . ?
C34D C35D H35K 110.3 . . ?
O31D C35D H35L 110.3 . . ?
C34D C35D H35L 110.3 . . ?
H35K C35D H35L 108.6 . . ?
O31D C35D H35M 110.8 . . ?
C34' C35D H35M 110.8 . . ?
O31D C35D H35N 110.8 . . ?
C34' C35D H35N 110.8 . . ?
H35M C35D H35N 108.9 . . ?
C45D O41D C42D 103.1(4) . . ?
C45D O41D C42Y 110.3(6) . . ?
C45D O41D Li1D 125.2(2) . . ?
C42D O41D Li1D 130.4(4) . . ?
C42Y O41D Li1D 122.6(7) . . ?
O41D C42D C43D 103.3(6) . . ?
O41D C42D H42M 111.1 . . ?
C43D C42D H42M 111.1 . . ?
O41D C42D H42N 111.1 . . ?
C43D C42D H42N 111.1 . . ?
H42M C42D H42N 109.1 . . ?
C43D C42Y O41D 107.2(9) . . ?
C43D C42Y H42O 110.3 . . ?
O41D C42Y H42O 110.3 . . ?
C43D C42Y H42P 110.3 . . ?
O41D C42Y H42P 110.3 . . ?
H42O C42Y H42P 108.5 . . ?
C42Y C43D C44D 107.4(5) . . ?
C44D C43D C42D 102.8(4) . . ?
C44D C43D H43Q 111.2 . . ?
C42D C43D H43Q 111.2 . . ?
C44D C43D H43R 111.2 . . ?
C42D C43D H43R 111.2 . . ?
H43Q C43D H43R 109.1 . . ?
C42Y C43D H43S 110.2 . . ?
C44D C43D H43S 110.2 . . ?
C42Y C43D H43T 110.2 . . ?
C44D C43D H43T 110.2 . . ?
H43S C43D H43T 108.5 . . ?
C45D C44D C43D 105.1(3) . . ?
C45D C44D H44I 110.7 . . ?
C43D C44D H44I 110.7 . . ?
C45D C44D H44J 110.7 . . ?
C43D C44D H44J 110.7 . . ?
H44I C44D H44J 108.8 . . ?
O41D C45D C44D 106.7(2) . . ?
O41D C45D H45I 110.4 . . ?
C44D C45D H45I 110.4 . . ?
O41D C45D H45J 110.4 . . ?
C44D C45D H45J 110.4 . . ?
H45I C45D H45J 108.6 . . ?
O1E Li1E O41E 109.0(2) . . ?
O1E Li1E O31E 114.5(3) . . ?
O41E Li1E O31E 104.6(2) . . ?
O1E Li1E C1E 88.40(19) . . ?
O41E Li1E C1E 110.8(2) . . ?
O31E Li1E C1E 128.1(2) . . ?
O1E Li1E C6E 97.4(2) . . ?
O41E Li1E C6E 133.4(3) . . ?
O31E Li1E C6E 97.8(2) . . ?
C1E Li1E C6E 30.88(11) . . ?
O1E Li1E B3E 27.01(11) . . ?
O41E Li1E B3E 113.2(2) . . ?
O31E Li1E B3E 133.1(2) . . ?
C1E Li1E B3E 61.64(14) . . ?
C6E Li1E B3E 75.87(16) . . ?
C11E B1E C1E 112.3(3) . . ?
C11E B1E C7E 109.8(2) . . ?
C1E B1E C7E 109.8(3) . . ?
C11E B1E B3E 107.6(3) . . ?
C1E B1E B3E 111.9(2) . . ?
C7E B1E B3E 105.2(3) . . ?
C12E B2E C2E 118.8(3) . . ?
C12E B2E C17E 121.2(3) . . ?
C2E B2E C17E 119.9(3) . . ?
O2E B3E O1E 108.8(3) . . ?
O2E B3E B1E 125.3(3) . . ?
O1E B3E B1E 125.9(3) . . ?
O2E B3E Li1E 147.2(2) . . ?
O1E B3E Li1E 38.40(16) . . ?
B1E B3E Li1E 87.50(19) . . ?
B3E O1E C21E 109.1(2) . . ?
B3E O1E Li1E 114.6(2) . . ?
C21E O1E Li1E 135.5(2) . . ?
B3E O2E C22E 109.9(2) . . ?
C6E C1E C2E 116.5(3) . . ?
C6E C1E B1E 120.1(3) . . ?
C2E C1E B1E 123.4(3) . . ?
C6E C1E Li1E 79.7(2) . . ?
C2E C1E Li1E 93.7(2) . . ?
B1E C1E Li1E 97.30(19) . . ?
C1E C2E C3E 118.4(3) . . ?
C1E C2E B2E 120.4(3) . . ?
C3E C2E B2E 121.1(3) . . ?
C4E C3E C2E 123.2(3) . . ?
C4E C3E H3E 118.4 . . ?
C2E C3E H3E 118.4 . . ?
C3E C4E C5E 118.5(3) . . ?
C3E C4E H4E 120.8 . . ?
C5E C4E H4E 120.8 . . ?
C4E C5E C6E 120.3(4) . . ?
C4E C5E H5E 119.8 . . ?
C6E C5E H5E 119.8 . . ?
C5E C6E C1E 123.0(3) . . ?
C5E C6E Li1E 101.5(3) . . ?
C1E C6E Li1E 69.39(19) . . ?
C5E C6E H6E 118.5 . . ?
C1E C6E H6E 118.5 . . ?
Li1E C6E H6E 99.2 . . ?
B1E C7E H7E1 109.5 . . ?
B1E C7E H7E2 109.5 . . ?
H7E1 C7E H7E2 109.5 . . ?
B1E C7E H7E3 109.5 . . ?
H7E1 C7E H7E3 109.5 . . ?
H7E2 C7E H7E3 109.5 . . ?
C16E C11E C12E 117.8(3) . . ?
C16E C11E B1E 119.1(3) . . ?
C12E C11E B1E 123.1(3) . . ?
C13E C12E C11E 117.6(3) . . ?
C13E C12E B2E 121.8(3) . . ?
C11E C12E B2E 120.6(3) . . ?
C14E C13E C12E 122.4(4) . . ?
C14E C13E H13E 118.8 . . ?
C12E C13E H13E 118.8 . . ?
C13E C14E C15E 119.2(4) . . ?
C13E C14E H14E 120.4 . . ?
C15E C14E H14E 120.4 . . ?
C16E C15E C14E 120.7(4) . . ?
C16E C15E H15E 119.7 . . ?
C14E C15E H15E 119.7 . . ?
C15E C16E C11E 122.3(4) . . ?
C15E C16E H16E 118.8 . . ?
C11E C16E H16E 118.8 . . ?
B2E C17E H17P 109.5 . . ?
B2E C17E H17Q 109.5 . . ?
H17P C17E H17Q 109.5 . . ?
B2E C17E H17R 109.5 . . ?
H17P C17E H17R 109.5 . . ?
H17Q C17E H17R 109.5 . . ?
O1E C21E C23E 109.5(2) . . ?
O1E C21E C24E 106.4(2) . . ?
C23E C21E C24E 109.8(3) . . ?
O1E C21E C22E 101.5(2) . . ?
C23E C21E C22E 114.9(3) . . ?
C24E C21E C22E 114.1(3) . . ?
O2E C22E C26E 106.8(3) . . ?
O2E C22E C25E 109.6(3) . . ?
C26E C22E C25E 109.5(3) . . ?
O2E C22E C21E 102.8(2) . . ?
C26E C22E C21E 113.1(3) . . ?
C25E C22E C21E 114.5(3) . . ?
C21E C23E H23P 109.5 . . ?
C21E C23E H23Q 109.5 . . ?
H23P C23E H23Q 109.5 . . ?
C21E C23E H23R 109.5 . . ?
H23P C23E H23R 109.5 . . ?
H23Q C23E H23R 109.5 . . ?
C21E C24E H24P 109.5 . . ?
C21E C24E H24Q 109.5 . . ?
H24P C24E H24Q 109.5 . . ?
C21E C24E H24R 109.5 . . ?
H24P C24E H24R 109.5 . . ?
H24Q C24E H24R 109.5 . . ?
C22E C25E H25P 109.5 . . ?
C22E C25E H25Q 109.5 . . ?
H25P C25E H25Q 109.5 . . ?
C22E C25E H25R 109.5 . . ?
H25P C25E H25R 109.5 . . ?
H25Q C25E H25R 109.5 . . ?
C22E C26E H26P 109.5 . . ?
C22E C26E H26Q 109.5 . . ?
H26P C26E H26Q 109.5 . . ?
C22E C26E H26R 109.5 . . ?
H26P C26E H26R 109.5 . . ?
H26Q C26E H26R 109.5 . . ?
C35E O31E C32E 108.2(3) . . ?
C35E O31E Li1E 124.3(2) . . ?
C32E O31E Li1E 126.6(3) . . ?
O31E C32E C33E 105.5(3) . . ?
O31E C32E H32I 110.6 . . ?
C33E C32E H32I 110.6 . . ?
O31E C32E H32J 110.6 . . ?
C33E C32E H32J 110.6 . . ?
H32I C32E H32J 108.8 . . ?
C34E C33E C32E 106.7(4) . . ?
C34E C33E H33S 110.4 . . ?
C32E C33E H33S 110.4 . . ?
C34E C33E H33T 110.4 . . ?
C32E C33E H33T 110.4 . . ?
H33S C33E H33T 108.6 . . ?
C35E C34E C33E 108.3(4) . . ?
C35E C34E H34S 110.0 . . ?
C33E C34E H34S 110.0 . . ?
C35E C34E H34T 110.0 . . ?
C33E C34E H34T 110.0 . . ?
H34S C34E H34T 108.4 . . ?
O31E C35E C34E 106.9(3) . . ?
O31E C35E H35O 110.3 . . ?
C34E C35E H35O 110.3 . . ?
O31E C35E H35P 110.3 . . ?
C34E C35E H35P 110.3 . . ?
H35O C35E H35P 108.6 . . ?
C45E O41E C42E 109.1(2) . . ?
C45E O41E Li1E 122.8(2) . . ?
C42E O41E Li1E 127.0(2) . . ?
O41E C42E C43E 108.9(3) . . ?
O41E C42E H42Q 109.9 . . ?
C43E C42E H42Q 109.9 . . ?
O41E C42E H42R 109.9 . . ?
C43E C42E H42R 109.9 . . ?
H42Q C42E H42R 108.3 . . ?
C42E C43E C44E 105.3(3) . . ?
C42E C43E H43E 110.7 . . ?
C44E C43E H43E 110.7 . . ?
C42E C43E H43F 110.7 . . ?
C44E C43E H43F 110.7 . . ?
H43E C43E H43F 108.8 . . ?
C45E C44E C43E 103.7(3) . . ?
C45E C44E H44K 111.0 . . ?
C43E C44E H44K 111.0 . . ?
C45E C44E H44L 111.0 . . ?
C43E C44E H44L 111.0 . . ?
H44K C44E H44L 109.0 . . ?
O41E C45E C44E 106.9(2) . . ?
O41E C45E H45K 110.3 . . ?
C44E C45E H45K 110.3 . . ?
O41E C45E H45L 110.3 . . ?
C44E C45E H45L 110.3 . . ?
H45K C45E H45L 108.6 . . ?
O1F Li1F O41F 109.4(2) . . ?
O1F Li1F O31F 115.1(3) . . ?
O41F Li1F O31F 102.3(2) . . ?
O1F Li1F C1F 87.95(19) . . ?
O41F Li1F C1F 114.6(2) . . ?
O31F Li1F C1F 126.8(2) . . ?
O1F Li1F C6F 96.0(2) . . ?
O41F Li1F C6F 136.9(3) . . ?
O31F Li1F C6F 97.3(2) . . ?
C1F Li1F C6F 30.28(11) . . ?
O1F Li1F B3F 26.85(11) . . ?
O41F Li1F B3F 115.9(2) . . ?
O31F Li1F B3F 132.4(3) . . ?
C1F Li1F B3F 61.27(14) . . ?
C6F Li1F B3F 74.17(15) . . ?
C11F B1F C1F 112.5(3) . . ?
C11F B1F C7F 110.8(2) . . ?
C1F B1F C7F 109.9(3) . . ?
C11F B1F B3F 106.7(3) . . ?
C1F B1F B3F 110.2(2) . . ?
C7F B1F B3F 106.6(2) . . ?
C12F B2F C2F 119.1(3) . . ?
C12F B2F C17F 120.8(3) . . ?
C2F B2F C17F 120.0(3) . . ?
O2F B3F O1F 109.0(3) . . ?
O2F B3F B1F 125.2(3) . . ?
O1F B3F B1F 125.8(3) . . ?
O2F B3F Li1F 147.2(2) . . ?
O1F B3F Li1F 38.52(16) . . ?
B1F B3F Li1F 87.32(19) . . ?
B3F O1F C21F 109.3(2) . . ?
B3F O1F Li1F 114.6(2) . . ?
C21F O1F Li1F 134.5(2) . . ?
B3F O2F C22F 109.7(2) . . ?
C6F C1F C2F 116.9(3) . . ?
C6F C1F B1F 119.9(3) . . ?
C2F C1F B1F 123.2(3) . . ?
C6F C1F Li1F 83.6(2) . . ?
C2F C1F Li1F 88.1(2) . . ?
B1F C1F Li1F 98.42(19) . . ?
C1F C2F C3F 118.1(3) . . ?
C1F C2F B2F 120.6(3) . . ?
C3F C2F B2F 121.2(3) . . ?
C4F C3F C2F 122.4(3) . . ?
C4F C3F H3F 118.8 . . ?
C2F C3F H3F 118.8 . . ?
C5F C4F C3F 118.9(3) . . ?
C5F C4F H4F 120.6 . . ?
C3F C4F H4F 120.6 . . ?
C4F C5F C6F 121.0(4) . . ?
C4F C5F H5F 119.5 . . ?
C6F C5F H5F 119.5 . . ?
C5F C6F C1F 122.7(3) . . ?
C5F C6F Li1F 99.0(2) . . ?
C1F C6F Li1F 66.10(19) . . ?
C5F C6F H6F 118.6 . . ?
C1F C6F H6F 118.6 . . ?
Li1F C6F H6F 105.0 . . ?
B1F C7F H7F1 109.5 . . ?
B1F C7F H7F2 109.5 . . ?
H7F1 C7F H7F2 109.5 . . ?
B1F C7F H7F3 109.5 . . ?
H7F1 C7F H7F3 109.5 . . ?
H7F2 C7F H7F3 109.5 . . ?
C16F C11F C12F 117.2(3) . . ?
C16F C11F B1F 119.4(3) . . ?
C12F C11F B1F 123.4(3) . . ?
C13F C12F C11F 119.1(3) . . ?
C13F C12F B2F 120.6(3) . . ?
C11F C12F B2F 120.2(3) . . ?
C14F C13F C12F 121.4(4) . . ?
C14F C13F H13F 119.3 . . ?
C12F C13F H13F 119.3 . . ?
C15F C14F C13F 119.9(4) . . ?
C15F C14F H14F 120.0 . . ?
C13F C14F H14F 120.0 . . ?
C14F C15F C16F 120.0(4) . . ?
C14F C15F H15F 120.0 . . ?
C16F C15F H15F 120.0 . . ?
C15F C16F C11F 122.3(4) . . ?
C15F C16F H16F 118.8 . . ?
C11F C16F H16F 118.8 . . ?
B2F C17F H17S 109.5 . . ?
B2F C17F H17T 109.5 . . ?
H17S C17F H17T 109.5 . . ?
B2F C17F H17U 109.5 . . ?
H17S C17F H17U 109.5 . . ?
H17T C17F H17U 109.5 . . ?
O1F C21F C23F 109.2(2) . . ?
O1F C21F C24F 106.9(2) . . ?
C23F C21F C24F 109.7(3) . . ?
O1F C21F C22F 101.5(2) . . ?
C23F C21F C22F 114.7(3) . . ?
C24F C21F C22F 114.1(3) . . ?
O2F C22F C26F 107.5(3) . . ?
O2F C22F C25F 108.7(3) . . ?
C26F C22F C25F 110.6(3) . . ?
O2F C22F C21F 102.3(2) . . ?
C26F C22F C21F 113.3(3) . . ?
C25F C22F C21F 113.9(3) . . ?
C21F C23F H23S 109.5 . . ?
C21F C23F H23T 109.5 . . ?
H23S C23F H23T 109.5 . . ?
C21F C23F H23U 109.5 . . ?
H23S C23F H23U 109.5 . . ?
H23T C23F H23U 109.5 . . ?
C21F C24F H24S 109.5 . . ?
C21F C24F H24T 109.5 . . ?
H24S C24F H24T 109.5 . . ?
C21F C24F H24U 109.5 . . ?
H24S C24F H24U 109.5 . . ?
H24T C24F H24U 109.5 . . ?
C22F C25F H25S 109.5 . . ?
C22F C25F H25T 109.5 . . ?
H25S C25F H25T 109.5 . . ?
C22F C25F H25U 109.5 . . ?
H25S C25F H25U 109.5 . . ?
H25T C25F H25U 109.5 . . ?
C22F C26F H26S 109.5 . . ?
C22F C26F H26T 109.5 . . ?
H26S C26F H26T 109.5 . . ?
C22F C26F H26U 109.5 . . ?
H26S C26F H26U 109.5 . . ?
H26T C26F H26U 109.5 . . ?
C32F O31F C35F 102.7(6) . . ?
C35F O31F C32" 109.7(5) . . ?
C32F O31F Li1F 133.7(6) . . ?
C35F O31F Li1F 123.6(3) . . ?
C32" O31F Li1F 124.4(6) . . ?
O31F C32F C33F 106.1(9) . . ?
O31F C32F H32K 110.5 . . ?
C33F C32F H32K 110.5 . . ?
O31F C32F H32L 110.5 . . ?
C33F C32F H32L 110.5 . . ?
H32K C32F H32L 108.7 . . ?
C34F C33F C32F 105.2(9) . . ?
C34F C33F H33K 110.7 . . ?
C32F C33F H33K 110.7 . . ?
C34F C33F H33L 110.7 . . ?
C32F C33F H33L 110.7 . . ?
H33K C33F H33L 108.8 . . ?
O31F C32" C33" 105.2(6) . . ?
O31F C32" H32M 110.7 . . ?
C33" C32" H32M 110.7 . . ?
O31F C32" H32N 110.7 . . ?
C33" C32" H32N 110.7 . . ?
H32M C32" H32N 108.8 . . ?
C32" C33" C34F 105.9(5) . . ?
C32" C33" H33M 110.6 . . ?
C34F C33" H33M 110.6 . . ?
C32" C33" H33N 110.6 . . ?
C34F C33" H33N 110.6 . . ?
H33M C33" H33N 108.7 . . ?
C35F C34F C33F 96.6(8) . . ?
C35F C34F C33" 105.2(5) . . ?
C35F C34F H34O 112.4 . . ?
C33F C34F H34O 112.4 . . ?
C35F C34F H34P 112.4 . . ?
C33F C34F H34P 112.4 . . ?
H34O C34F H34P 110.0 . . ?
C35F C34F H34Q 110.7 . . ?
C33" C34F H34Q 110.7 . . ?
C35F C34F H34R 110.7 . . ?
C33" C34F H34R 110.7 . . ?
H34Q C34F H34R 108.8 . . ?
O31F C35F C34F 106.3(3) . . ?
O31F C35F H35I 110.5 . . ?
C34F C35F H35I 110.5 . . ?
O31F C35F H35J 110.5 . . ?
C34F C35F H35J 110.5 . . ?
H35I C35F H35J 108.7 . . ?
C45F O41F C42F 108.5(2) . . ?
C45F O41F Li1F 123.9(2) . . ?
C42F O41F Li1F 127.0(2) . . ?
O41F C42F C43F 107.7(3) . . ?
O41F C42F H42S 110.2 . . ?
C43F C42F H42S 110.2 . . ?
O41F C42F H42T 110.2 . . ?
C43F C42F H42T 110.2 . . ?
H42S C42F H42T 108.5 . . ?
C42F C43F C44F 105.9(3) . . ?
C42F C43F H43G 110.5 . . ?
C44F C43F H43G 110.5 . . ?
C42F C43F H43H 110.5 . . ?
C44F C43F H43H 110.5 . . ?
H43G C43F H43H 108.7 . . ?
C45F C44F C43F 102.6(3) . . ?
C45F C44F H44M 111.3 . . ?
C43F C44F H44M 111.3 . . ?
C45F C44F H44N 111.3 . . ?
C43F C44F H44N 111.3 . . ?
H44M C44F H44N 109.2 . . ?
O41F C45F C44F 106.9(3) . . ?
O41F C45F H45M 110.3 . . ?
C44F C45F H45M 110.3 . . ?
O41F C45F H45N 110.3 . . ?
C44F C45F H45N 110.3 . . ?
H45M C45F H45N 108.6 . . ?
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 O1 1.927(5) . ?
Li1 O41 1.934(5) . ?
Li1 O31 1.956(5) . ?
Li1 C1 2.620(6) . ?
B1 C1 1.609(4) . ?
B1 C11 1.611(4) . ?
B1 C7 1.648(4) . ?
B1 B3 1.718(4) . ?
B2 C12 1.546(5) . ?
B2 C2 1.557(5) . ?
B2 C17 1.579(5) . ?
B3 O2 1.379(4) . ?
B3 O1 1.403(4) . ?
O1 C21 1.467(3) . ?
O2 C22 1.457(3) . ?
C1 C2 1.418(4) . ?
C1 C6 1.420(4) . ?
C2 C3 1.421(5) . ?
C3 C4 1.375(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.379(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.365(5) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C11 C16 1.418(4) . ?
C11 C12 1.424(4) . ?
C12 C13 1.424(5) . ?
C13 C14 1.371(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.373(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.380(5) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C21 C23 1.512(4) . ?
C21 C24 1.538(4) . ?
C21 C22 1.538(4) . ?
C22 C25 1.516(4) . ?
C22 C26 1.520(4) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
O31 C32 1.434(4) . ?
O31 C35 1.437(4) . ?
C32 C33 1.533(5) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.492(5) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.495(5) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
O41 C42 1.429(9) . ?
O41 C45 1.436(3) . ?
O41 C42' 1.486(11) . ?
C42 C43 1.528(11) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42' C43 1.399(12) . ?
C42' H42C 0.9900 . ?
C42' H42D 0.9900 . ?
C43 C44 1.501(4) . ?
C43 H43I 0.9900 . ?
C43 H43J 0.9900 . ?
C43 H43K 0.9900 . ?
C43 H43L 0.9900 . ?
C44 C45 1.498(4) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
Li1A O41A 1.911(5) . ?
Li1A O1A 1.921(5) . ?
Li1A O31A 1.929(5) . ?
Li1A C6A 2.450(6) . ?
Li1A C1A 2.702(6) . ?
Li1A B3A 2.825(6) . ?
B1A C11A 1.604(4) . ?
B1A C1A 1.616(4) . ?
B1A C7A 1.664(4) . ?
B1A B3A 1.721(4) . ?
B2A C12A 1.555(5) . ?
B2A C2A 1.557(5) . ?
B2A C17A 1.570(5) . ?
B3A O2A 1.380(4) . ?
B3A O1A 1.406(4) . ?
O1A C21A 1.470(3) . ?
O2A C22A 1.460(3) . ?
C1A C6A 1.412(4) . ?
C1A C2A 1.425(4) . ?
C2A C3A 1.400(4) . ?
C3A C4A 1.374(5) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.387(5) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.388(4) . ?
C5A H5A 0.9500 . ?
C6A H6A 0.9500 . ?
C7A H7A1 0.9800 . ?
C7A H7A2 0.9800 . ?
C7A H7A3 0.9800 . ?
C11A C16A 1.408(4) . ?
C11A C12A 1.424(4) . ?
C12A C13A 1.435(4) . ?
C13A C14A 1.374(5) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.363(5) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.382(4) . ?
C15A H15A 0.9500 . ?
C16A H16A 0.9500 . ?
C17A H17D 0.9800 . ?
C17A H17E 0.9800 . ?
C17A H17F 0.9800 . ?
C21A C24A 1.514(4) . ?
C21A C23A 1.522(4) . ?
C21A C22A 1.552(4) . ?
C22A C26A 1.501(4) . ?
C22A C25A 1.517(4) . ?
C23A H23D 0.9800 . ?
C23A H23E 0.9800 . ?
C23A H23F 0.9800 . ?
C24A H24D 0.9800 . ?
C24A H24E 0.9800 . ?
C24A H24F 0.9800 . ?
C25A H25D 0.9800 . ?
C25A H25E 0.9800 . ?
C25A H25F 0.9800 . ?
C26A H26D 0.9800 . ?
C26A H26E 0.9800 . ?
C26A H26F 0.9800 . ?
O31A C35A 1.420(4) . ?
O31A C32A 1.458(4) . ?
C32A C33A 1.409(6) . ?
C32A H32C 0.9900 . ?
C32A H32D 0.9900 . ?
C33A C34A 1.443(7) . ?
C33A H33C 0.9900 . ?
C33A H33D 0.9900 . ?
C34A C35A 1.491(5) . ?
C34A H34C 0.9900 . ?
C34A H34D 0.9900 . ?
C35A H35C 0.9900 . ?
C35A H35D 0.9900 . ?
O41A C42A 1.424(4) . ?
O41A C45A 1.444(3) . ?
C42A C43A 1.509(5) . ?
C42A H42E 0.9900 . ?
C42A H42F 0.9900 . ?
C43A C44A 1.515(4) . ?
C43A H43A 0.9900 . ?
C43A H43B 0.9900 . ?
C44A C45A 1.516(4) . ?
C44A H44C 0.9900 . ?
C44A H44D 0.9900 . ?
C45A H45C 0.9900 . ?
C45A H45D 0.9900 . ?
Li1B O1B 1.922(5) . ?
Li1B O41B 1.923(6) . ?
Li1B O31B 1.948(6) . ?
Li1B C6B 2.558(6) . ?
Li1B C1B 2.685(6) . ?
Li1B B3B 2.832(6) . ?
B1B C11B 1.612(4) . ?
B1B C1B 1.613(4) . ?
B1B C7B 1.664(4) . ?
B1B B3B 1.717(4) . ?
B2B C12B 1.550(4) . ?
B2B C2B 1.558(5) . ?
B2B C17B 1.578(5) . ?
B3B O2B 1.380(4) . ?
B3B O1B 1.404(4) . ?
O1B C21B 1.469(3) . ?
O2B C22B 1.450(3) . ?
C1B C2B 1.416(4) . ?
C1B C6B 1.420(4) . ?
C2B C3B 1.417(4) . ?
C3B C4B 1.385(5) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.369(5) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.377(5) . ?
C5B H5B 0.9500 . ?
C6B H6B 0.9500 . ?
C7B H7B1 0.9800 . ?
C7B H7B2 0.9800 . ?
C7B H7B3 0.9800 . ?
C11B C16B 1.410(4) . ?
C11B C12B 1.421(4) . ?
C12B C13B 1.417(4) . ?
C13B C14B 1.375(4) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.381(5) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.389(4) . ?
C15B H15B 0.9500 . ?
C16B H16B 0.9500 . ?
C17B H17G 0.9800 . ?
C17B H17H 0.9800 . ?
C17B H17I 0.9800 . ?
C21B C23B 1.516(4) . ?
C21B C24B 1.521(4) . ?
C21B C22B 1.549(4) . ?
C22B C25B 1.511(4) . ?
C22B C26B 1.529(4) . ?
C23B H23G 0.9800 . ?
C23B H23H 0.9800 . ?
C23B H23I 0.9800 . ?
C24B H24G 0.9800 . ?
C24B H24H 0.9800 . ?
C24B H24I 0.9800 . ?
C25B H25G 0.9800 . ?
C25B H25H 0.9800 . ?
C25B H25I 0.9800 . ?
C26B H26G 0.9800 . ?
C26B H26H 0.9800 . ?
C26B H26I 0.9800 . ?
O31B C32B 1.424(4) . ?
O31B C35B 1.464(4) . ?
C32B C33B 1.402(11) . ?
C32B C33' 1.511(9) . ?
C32B H32O 0.9900 . ?
C32B H32P 0.9900 . ?
C32B H32Q 0.9900 . ?
C32B H32R 0.9900 . ?
C33B C34B 1.668(15) . ?
C33B H33E 0.9900 . ?
C33B H33F 0.9900 . ?
C33' C34B 1.432(9) . ?
C33' H33G 0.9900 . ?
C33' H33H 0.9900 . ?
C34B C35B 1.448(5) . ?
C34B H34K 0.9900 . ?
C34B H34L 0.9900 . ?
C34B H34M 0.9900 . ?
C34B H34N 0.9900 . ?
C35B H35E 0.9900 . ?
C35B H35F 0.9900 . ?
O41B C42B 1.435(8) . ?
O41B C45B 1.439(4) . ?
O41B C42" 1.451(18) . ?
C42B C43B 1.503(9) . ?
C42B H42G 0.9900 . ?
C42B H42H 0.9900 . ?
C42" C43B 1.506(19) . ?
C42" H42I 0.9900 . ?
C42" H42J 0.9900 . ?
C43B C44B 1.504(5) . ?
C43B H43M 0.9900 . ?
C43B H43N 0.9900 . ?
C43B H43O 0.9900 . ?
C43B H43P 0.9900 . ?
C44B C45B 1.496(4) . ?
C44B H44E 0.9900 . ?
C44B H44F 0.9900 . ?
C45B H45E 0.9900 . ?
C45B H45F 0.9900 . ?
Li1C O41C 1.913(5) . ?
Li1C O1C 1.918(5) . ?
Li1C O31C 1.941(5) . ?
Li1C C6C 2.598(6) . ?
Li1C C1C 2.621(6) . ?
Li1C B3C 2.831(6) . ?
B1C C1C 1.616(4) . ?
B1C C11C 1.617(4) . ?
B1C C7C 1.650(4) . ?
B1C B3C 1.716(5) . ?
B2C C2C 1.541(5) . ?
B2C C12C 1.562(5) . ?
B2C C17C 1.581(5) . ?
B3C O2C 1.380(4) . ?
B3C O1C 1.393(4) . ?
O1C C21C 1.470(3) . ?
O2C C22C 1.437(4) . ?
C1C C6C 1.419(4) . ?
C1C C2C 1.420(4) . ?
C2C C3C 1.418(4) . ?
C3C C4C 1.369(6) . ?
C3C H3C 0.9500 . ?
C4C C5C 1.374(6) . ?
C4C H4C 0.9500 . ?
C5C C6C 1.389(5) . ?
C5C H5C 0.9500 . ?
C6C H6C 0.9500 . ?
C7C H7C1 0.9800 . ?
C7C H7C2 0.9800 . ?
C7C H7C3 0.9800 . ?
C11C C16C 1.405(4) . ?
C11C C12C 1.422(4) . ?
C12C C13C 1.418(4) . ?
C13C C14C 1.371(4) . ?
C13C H13C 0.9500 . ?
C14C C15C 1.372(5) . ?
C14C H14C 0.9500 . ?
C15C C16C 1.385(4) . ?
C15C H15C 0.9500 . ?
C16C H16C 0.9500 . ?
C17C H17J 0.9800 . ?
C17C H17K 0.9800 . ?
C17C H17L 0.9800 . ?
C21C C23C 1.510(4) . ?
C21C C24C 1.523(4) . ?
C21C C22C 1.542(4) . ?
C22C C25C 1.496(5) . ?
C22C C26C 1.526(5) . ?
C23C H23J 0.9800 . ?
C23C H23K 0.9800 . ?
C23C H23L 0.9800 . ?
C24C H24J 0.9800 . ?
C24C H24K 0.9800 . ?
C24C H24L 0.9800 . ?
C25C H25J 0.9800 . ?
C25C H25K 0.9800 . ?
C25C H25L 0.9800 . ?
C26C H26J 0.9800 . ?
C26C H26K 0.9800 . ?
C26C H26L 0.9800 . ?
O31C C35C 1.433(4) . ?
O31C C32C 1.444(4) . ?
C32C C33C 1.521(5) . ?
C32C H32E 0.9900 . ?
C32C H32F 0.9900 . ?
C33C C34C 1.459(6) . ?
C33C H33I 0.9900 . ?
C33C H33J 0.9900 . ?
C34C C35C 1.492(5) . ?
C34C H34E 0.9900 . ?
C34C H34F 0.9900 . ?
C35C H35G 0.9900 . ?
C35C H35H 0.9900 . ?
O41C C45C 1.417(4) . ?
O41C C42C 1.423(4) . ?
C42C C43C 1.405(5) . ?
C42C H42K 0.9900 . ?
C42C H42L 0.9900 . ?
C43C C44C 1.506(4) . ?
C43C H43C 0.9900 . ?
C43C H43D 0.9900 . ?
C44C C45C 1.496(5) . ?
C44C H44G 0.9900 . ?
C44C H44H 0.9900 . ?
C45C H45G 0.9900 . ?
C45C H45H 0.9900 . ?
Li1D O41D 1.927(5) . ?
Li1D O1D 1.928(5) . ?
Li1D O31D 1.946(5) . ?
Li1D C1D 2.667(6) . ?
Li1D C2D 2.684(6) . ?
B1D C1D 1.613(4) . ?
B1D C11D 1.615(4) . ?
B1D C7D 1.648(4) . ?
B1D B3D 1.720(4) . ?
B2D C12D 1.549(5) . ?
B2D C2D 1.559(5) . ?
B2D C17D 1.580(5) . ?
B3D O2D 1.377(4) . ?
B3D O1D 1.402(4) . ?
O1D C21D 1.469(3) . ?
O2D C22D 1.454(3) . ?
C1D C6D 1.416(4) . ?
C1D C2D 1.417(4) . ?
C2D C3D 1.420(4) . ?
C3D C4D 1.386(5) . ?
C3D H3D 0.9500 . ?
C4D C5D 1.364(5) . ?
C4D H4D 0.9500 . ?
C5D C6D 1.374(4) . ?
C5D H5D 0.9500 . ?
C6D H6D 0.9500 . ?
C7D H7D1 0.9800 . ?
C7D H7D2 0.9800 . ?
C7D H7D3 0.9800 . ?
C11D C16D 1.416(4) . ?
C11D C12D 1.423(4) . ?
C12D C13D 1.424(4) . ?
C13D C14D 1.374(5) . ?
C13D H13D 0.9500 . ?
C14D C15D 1.377(5) . ?
C14D H14D 0.9500 . ?
C15D C16D 1.387(5) . ?
C15D H15D 0.9500 . ?
C16D H16D 0.9500 . ?
C17D H17M 0.9800 . ?
C17D H17N 0.9800 . ?
C17D H17O 0.9800 . ?
C21D C23D 1.513(4) . ?
C21D C24D 1.532(4) . ?
C21D C22D 1.543(4) . ?
C22D C25D 1.511(4) . ?
C22D C26D 1.520(4) . ?
C23D H23M 0.9800 . ?
C23D H23N 0.9800 . ?
C23D H23O 0.9800 . ?
C24D H24M 0.9800 . ?
C24D H24N 0.9800 . ?
C24D H24O 0.9800 . ?
C25D H25M 0.9800 . ?
C25D H25N 0.9800 . ?
C25D H25O 0.9800 . ?
C26D H26M 0.9800 . ?
C26D H26N 0.9800 . ?
C26D H26O 0.9800 . ?
O31D C32D 1.437(4) . ?
O31D C35D 1.439(4) . ?
C32D C33D 1.492(5) . ?
C32D H32G 0.9900 . ?
C32D H32H 0.9900 . ?
C33D C34' 1.450(10) . ?
C33D C34D 1.537(19) . ?
C33D H33O 0.9900 . ?
C33D H33P 0.9900 . ?
C33D H33Q 0.9900 . ?
C33D H33R 0.9900 . ?
C34D C35D 1.554(19) . ?
C34D H34G 0.9900 . ?
C34D H34H 0.9900 . ?
C34' C35D 1.526(10) . ?
C34' H34I 0.9900 . ?
C34' H34J 0.9900 . ?
C35D H35K 0.9900 . ?
C35D H35L 0.9900 . ?
C35D H35M 0.9900 . ?
C35D H35N 0.9900 . ?
O41D C45D 1.436(3) . ?
O41D C42D 1.451(8) . ?
O41D C42Y 1.465(12) . ?
C42D C43D 1.542(12) . ?
C42D H42M 0.9900 . ?
C42D H42N 0.9900 . ?
C42Y C43D 1.451(14) . ?
C42Y H42O 0.9900 . ?
C42Y H42P 0.9900 . ?
C43D C44D 1.516(4) . ?
C43D H43Q 0.9900 . ?
C43D H43R 0.9900 . ?
C43D H43S 0.9900 . ?
C43D H43T 0.9900 . ?
C44D C45D 1.497(4) . ?
C44D H44I 0.9900 . ?
C44D H44J 0.9900 . ?
C45D H45I 0.9900 . ?
C45D H45J 0.9900 . ?
Li1E O1E 1.909(5) . ?
Li1E O41E 1.920(5) . ?
Li1E O31E 1.934(5) . ?
Li1E C1E 2.584(6) . ?
Li1E C6E 2.716(6) . ?
Li1E B3E 2.794(6) . ?
B1E C11E 1.607(5) . ?
B1E C1E 1.613(4) . ?
B1E C7E 1.656(4) . ?
B1E B3E 1.718(5) . ?
B2E C12E 1.540(5) . ?
B2E C2E 1.554(5) . ?
B2E C17E 1.583(5) . ?
B3E O2E 1.374(4) . ?
B3E O1E 1.395(4) . ?
O1E C21E 1.474(3) . ?
O2E C22E 1.445(4) . ?
C1E C6E 1.417(4) . ?
C1E C2E 1.417(4) . ?
C2E C3E 1.422(4) . ?
C3E C4E 1.369(5) . ?
C3E H3E 0.9500 . ?
C4E C5E 1.375(5) . ?
C4E H4E 0.9500 . ?
C5E C6E 1.380(4) . ?
C5E H5E 0.9500 . ?
C6E H6E 0.9500 . ?
C7E H7E1 0.9800 . ?
C7E H7E2 0.9800 . ?
C7E H7E3 0.9800 . ?
C11E C16E 1.413(4) . ?
C11E C12E 1.430(4) . ?
C12E C13E 1.423(5) . ?
C13E C14E 1.378(6) . ?
C13E H13E 0.9500 . ?
C14E C15E 1.379(6) . ?
C14E H14E 0.9500 . ?
C15E C16E 1.365(5) . ?
C15E H15E 0.9500 . ?
C16E H16E 0.9500 . ?
C17E H17P 0.9800 . ?
C17E H17Q 0.9800 . ?
C17E H17R 0.9800 . ?
C21E C23E 1.513(4) . ?
C21E C24E 1.521(4) . ?
C21E C22E 1.536(4) . ?
C22E C26E 1.515(5) . ?
C22E C25E 1.517(4) . ?
C23E H23P 0.9800 . ?
C23E H23Q 0.9800 . ?
C23E H23R 0.9800 . ?
C24E H24P 0.9800 . ?
C24E H24Q 0.9800 . ?
C24E H24R 0.9800 . ?
C25E H25P 0.9800 . ?
C25E H25Q 0.9800 . ?
C25E H25R 0.9800 . ?
C26E H26P 0.9800 . ?
C26E H26Q 0.9800 . ?
C26E H26R 0.9800 . ?
O31E C35E 1.439(4) . ?
O31E C32E 1.447(4) . ?
C32E C33E 1.508(5) . ?
C32E H32I 0.9900 . ?
C32E H32J 0.9900 . ?
C33E C34E 1.445(6) . ?
C33E H33S 0.9900 . ?
C33E H33T 0.9900 . ?
C34E C35E 1.443(5) . ?
C34E H34S 0.9900 . ?
C34E H34T 0.9900 . ?
C35E H35O 0.9900 . ?
C35E H35P 0.9900 . ?
O41E C45E 1.417(3) . ?
O41E C42E 1.431(3) . ?
C42E C43E 1.468(4) . ?
C42E H42Q 0.9900 . ?
C42E H42R 0.9900 . ?
C43E C44E 1.514(4) . ?
C43E H43E 0.9900 . ?
C43E H43F 0.9900 . ?
C44E C45E 1.503(4) . ?
C44E H44K 0.9900 . ?
C44E H44L 0.9900 . ?
C45E H45K 0.9900 . ?
C45E H45L 0.9900 . ?
Li1F O1F 1.921(5) . ?
Li1F O41F 1.927(5) . ?
Li1F O31F 1.934(5) . ?
Li1F C1F 2.561(6) . ?
Li1F C6F 2.784(6) . ?
Li1F B3F 2.804(6) . ?
B1F C11F 1.610(5) . ?
B1F C1F 1.617(4) . ?
B1F C7F 1.652(4) . ?
B1F B3F 1.725(5) . ?
B2F C12F 1.549(5) . ?
B2F C2F 1.552(5) . ?
B2F C17F 1.586(5) . ?
B3F O2F 1.374(4) . ?
B3F O1F 1.393(4) . ?
O1F C21F 1.471(3) . ?
O2F C22F 1.452(4) . ?
C1F C6F 1.412(4) . ?
C1F C2F 1.417(4) . ?
C2F C3F 1.437(4) . ?
C3F C4F 1.373(5) . ?
C3F H3F 0.9500 . ?
C4F C5F 1.360(5) . ?
C4F H4F 0.9500 . ?
C5F C6F 1.378(4) . ?
C5F H5F 0.9500 . ?
C6F H6F 0.9500 . ?
C7F H7F1 0.9800 . ?
C7F H7F2 0.9800 . ?
C7F H7F3 0.9800 . ?
C11F C16F 1.413(4) . ?
C11F C12F 1.428(4) . ?
C12F C13F 1.410(5) . ?
C13F C14F 1.383(5) . ?
C13F H13F 0.9500 . ?
C14F C15F 1.380(6) . ?
C14F H14F 0.9500 . ?
C15F C16F 1.381(5) . ?
C15F H15F 0.9500 . ?
C16F H16F 0.9500 . ?
C17F H17S 0.9800 . ?
C17F H17T 0.9800 . ?
C17F H17U 0.9800 . ?
C21F C23F 1.515(4) . ?
C21F C24F 1.515(4) . ?
C21F C22F 1.545(4) . ?
C22F C26F 1.500(5) . ?
C22F C25F 1.508(5) . ?
C23F H23S 0.9800 . ?
C23F H23T 0.9800 . ?
C23F H23U 0.9800 . ?
C24F H24S 0.9800 . ?
C24F H24T 0.9800 . ?
C24F H24U 0.9800 . ?
C25F H25S 0.9800 . ?
C25F H25T 0.9800 . ?
C25F H25U 0.9800 . ?
C26F H26S 0.9800 . ?
C26F H26T 0.9800 . ?
C26F H26U 0.9800 . ?
O31F C32F 1.433(12) . ?
O31F C35F 1.440(4) . ?
O31F C32" 1.466(8) . ?
C32F C33F 1.516(13) . ?
C32F H32K 0.9900 . ?
C32F H32L 0.9900 . ?
C33F C34F 1.498(13) . ?
C33F H33K 0.9900 . ?
C33F H33L 0.9900 . ?
C32" C33" 1.519(9) . ?
C32" H32M 0.9900 . ?
C32" H32N 0.9900 . ?
C33" C34F 1.533(9) . ?
C33" H33M 0.9900 . ?
C33" H33N 0.9900 . ?
C34F C35F 1.466(5) . ?
C34F H34O 0.9900 . ?
C34F H34P 0.9900 . ?
C34F H34Q 0.9900 . ?
C34F H34R 0.9900 . ?
C35F H35I 0.9900 . ?
C35F H35J 0.9900 . ?
O41F C45F 1.410(4) . ?
O41F C42F 1.445(4) . ?
C42F C43F 1.475(5) . ?
C42F H42S 0.9900 . ?
C42F H42T 0.9900 . ?
C43F C44F 1.509(4) . ?
C43F H43G 0.9900 . ?
C43F H43H 0.9900 . ?
C44F C45F 1.506(4) . ?
C44F H44M 0.9900 . ?
C44F H44N 0.9900 . ?
C45F H45M 0.9900 . ?
C45F H45N 0.9900 . ?
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 B3 O2 -163.1(3) . . . . ?
C11 B1 B3 O2 75.3(4) . . . . ?
C7 B1 B3 O2 -42.8(4) . . . . ?
C1 B1 B3 O1 18.0(4) . . . . ?
C11 B1 B3 O1 -103.6(3) . . . . ?
C7 B1 B3 O1 138.3(3) . . . . ?
O2 B3 O1 C21 9.7(3) . . . . ?
B1 B3 O1 C21 -171.3(3) . . . . ?
O2 B3 O1 Li1 179.5(2) . . . . ?
B1 B3 O1 Li1 -1.5(4) . . . . ?
O1 B3 O2 C22 11.3(3) . . . . ?
B1 B3 O2 C22 -167.7(3) . . . . ?
C11 B1 C1 C2 11.9(4) . . . . ?
C7 B1 C1 C2 136.4(3) . . . . ?
B3 B1 C1 C2 -105.6(3) . . . . ?
C11 B1 C1 C6 -169.5(3) . . . . ?
C7 B1 C1 C6 -45.0(4) . . . . ?
B3 B1 C1 C6 73.0(3) . . . . ?
C11 B1 C1 Li1 98.6(2) . . . . ?
C7 B1 C1 Li1 -136.9(2) . . . . ?
B3 B1 C1 Li1 -18.9(3) . . . . ?
C6 C1 C2 C3 -0.2(4) . . . . ?
B1 C1 C2 C3 178.5(3) . . . . ?
Li1 C1 C2 C3 82.3(3) . . . . ?
C6 C1 C2 B2 174.3(3) . . . . ?
B1 C1 C2 B2 -7.1(4) . . . . ?
Li1 C1 C2 B2 -103.2(3) . . . . ?
C12 B2 C2 C1 -3.7(5) . . . . ?
C17 B2 C2 C1 -179.2(3) . . . . ?
C12 B2 C2 C3 170.6(3) . . . . ?
C17 B2 C2 C3 -4.9(5) . . . . ?
C1 C2 C3 C4 1.2(5) . . . . ?
B2 C2 C3 C4 -173.1(4) . . . . ?
C2 C3 C4 C5 -0.2(6) . . . . ?
C3 C4 C5 C6 -1.9(7) . . . . ?
C4 C5 C6 C1 3.0(6) . . . . ?
C2 C1 C6 C5 -1.9(5) . . . . ?
B1 C1 C6 C5 179.4(3) . . . . ?
Li1 C1 C6 C5 -81.5(4) . . . . ?
C1 B1 C11 C16 172.5(2) . . . . ?
C7 B1 C11 C16 47.6(4) . . . . ?
B3 B1 C11 C16 -68.3(3) . . . . ?
C1 B1 C11 C12 -6.7(4) . . . . ?
C7 B1 C11 C12 -131.5(3) . . . . ?
B3 B1 C11 C12 112.6(3) . . . . ?
C16 C11 C12 C13 -2.5(4) . . . . ?
B1 C11 C12 C13 176.6(3) . . . . ?
C16 C11 C12 B2 177.9(3) . . . . ?
B1 C11 C12 B2 -3.0(4) . . . . ?
C2 B2 C12 C11 8.7(4) . . . . ?
C17 B2 C12 C11 -175.8(3) . . . . ?
C2 B2 C12 C13 -170.9(3) . . . . ?
C17 B2 C12 C13 4.6(5) . . . . ?
C11 C12 C13 C14 0.2(5) . . . . ?
B2 C12 C13 C14 179.8(3) . . . . ?
C12 C13 C14 C15 1.9(6) . . . . ?
C13 C14 C15 C16 -1.7(6) . . . . ?
C14 C15 C16 C11 -0.8(5) . . . . ?
C12 C11 C16 C15 2.9(4) . . . . ?
B1 C11 C16 C15 -176.3(3) . . . . ?
B3 O1 C21 C23 -147.4(3) . . . . ?
Li1 O1 C21 C23 45.1(4) . . . . ?
B3 O1 C21 C24 93.5(3) . . . . ?
Li1 O1 C21 C24 -74.0(4) . . . . ?
B3 O1 C21 C22 -25.0(3) . . . . ?
Li1 O1 C21 C22 167.6(3) . . . . ?
B3 O2 C22 C25 -147.5(3) . . . . ?
B3 O2 C22 C26 92.1(3) . . . . ?
B3 O2 C22 C21 -26.3(3) . . . . ?
O1 C21 C22 O2 30.1(3) . . . . ?
C23 C21 C22 O2 148.1(3) . . . . ?
C24 C21 C22 O2 -83.9(3) . . . . ?
O1 C21 C22 C25 147.0(3) . . . . ?
C23 C21 C22 C25 -95.0(3) . . . . ?
C24 C21 C22 C25 33.0(4) . . . . ?
O1 C21 C22 C26 -84.8(3) . . . . ?
C23 C21 C22 C26 33.2(4) . . . . ?
C24 C21 C22 C26 161.2(3) . . . . ?
C35 O31 C32 C33 23.7(4) . . . . ?
Li1 O31 C32 C33 -146.0(3) . . . . ?
O31 C32 C33 C34 -3.0(4) . . . . ?
C32 C33 C34 C35 -17.7(4) . . . . ?
C32 O31 C35 C34 -35.8(3) . . . . ?
Li1 O31 C35 C34 134.1(3) . . . . ?
C33 C34 C35 O31 32.6(4) . . . . ?
C45 O41 C42 C43 -41.7(9) . . . . ?
Li1 O41 C42 C43 143.8(4) . . . . ?
C45 O41 C42' C43 5.4(15) . . . . ?
Li1 O41 C42' C43 162.4(8) . . . . ?
O41 C42' C43 C44 -12.6(15) . . . . ?
O41 C42 C43 C44 34.1(9) . . . . ?
C42' C43 C44 C45 14.8(11) . . . . ?
C42 C43 C44 C45 -13.7(7) . . . . ?
C42 O41 C45 C44 33.3(7) . . . . ?
C42' O41 C45 C44 3.9(9) . . . . ?
Li1 O41 C45 C44 -151.9(3) . . . . ?
C43 C44 C45 O41 -11.0(4) . . . . ?
C11A B1A B3A O2A 42.0(4) . . . . ?
C1A B1A B3A O2A 167.9(3) . . . . ?
C7A B1A B3A O2A -74.9(3) . . . . ?
C11A B1A B3A O1A -148.1(3) . . . . ?
C1A B1A B3A O1A -22.2(4) . . . . ?
C7A B1A B3A O1A 95.0(3) . . . . ?
C11A B1A B3A Li1A -129.0(2) . . . . ?
C1A B1A B3A Li1A -3.1(2) . . . . ?
C7A B1A B3A Li1A 114.2(2) . . . . ?
O2A B3A O1A C21A -1.3(3) . . . . ?
B1A B3A O1A C21A -172.6(3) . . . . ?
Li1A B3A O1A C21A 155.2(3) . . . . ?
O2A B3A O1A Li1A -156.5(2) . . . . ?
B1A B3A O1A Li1A 32.2(4) . . . . ?
O1A B3A O2A C22A -14.0(3) . . . . ?
B1A B3A O2A C22A 157.2(3) . . . . ?
Li1A B3A O2A C22A -37.8(4) . . . . ?
C11A B1A C1A C6A -168.0(3) . . . . ?
C7A B1A C1A C6A -43.4(3) . . . . ?
B3A B1A C1A C6A 68.0(3) . . . . ?
C11A B1A C1A C2A 13.1(4) . . . . ?
C7A B1A C1A C2A 137.7(3) . . . . ?
B3A B1A C1A C2A -110.9(3) . . . . ?
C11A B1A C1A Li1A 127.2(2) . . . . ?
C7A B1A C1A Li1A -108.2(2) . . . . ?
B3A B1A C1A Li1A 3.3(3) . . . . ?
C6A C1A C2A C3A -1.3(4) . . . . ?
B1A C1A C2A C3A 177.7(3) . . . . ?
Li1A C1A C2A C3A 67.5(3) . . . . ?
C6A C1A C2A B2A 175.0(3) . . . . ?
B1A C1A C2A B2A -6.0(4) . . . . ?
Li1A C1A C2A B2A -116.2(3) . . . . ?
C12A B2A C2A C3A 171.6(3) . . . . ?
C17A B2A C2A C3A -5.8(5) . . . . ?
C12A B2A C2A C1A -4.6(4) . . . . ?
C17A B2A C2A C1A 178.0(3) . . . . ?
C1A C2A C3A C4A 0.8(5) . . . . ?
B2A C2A C3A C4A -175.5(3) . . . . ?
C2A C3A C4A C5A 0.5(5) . . . . ?
C3A C4A C5A C6A -1.4(5) . . . . ?
C4A C5A C6A C1A 0.8(5) . . . . ?
C4A C5A C6A Li1A -87.1(4) . . . . ?
C2A C1A C6A C5A 0.5(4) . . . . ?
B1A C1A C6A C5A -178.5(3) . . . . ?
Li1A C1A C6A C5A -95.1(3) . . . . ?
C2A C1A C6A Li1A 95.6(3) . . . . ?
B1A C1A C6A Li1A -83.4(3) . . . . ?
C1A B1A C11A C16A 171.7(2) . . . . ?
C7A B1A C11A C16A 47.3(3) . . . . ?
B3A B1A C11A C16A -63.4(3) . . . . ?
C1A B1A C11A C12A -10.4(4) . . . . ?
C7A B1A C11A C12A -134.9(3) . . . . ?
B3A B1A C11A C12A 114.4(3) . . . . ?
C16A C11A C12A C13A -1.2(4) . . . . ?
B1A C11A C12A C13A -179.2(3) . . . . ?
C16A C11A C12A B2A 178.7(3) . . . . ?
B1A C11A C12A B2A 0.8(4) . . . . ?
C2A B2A C12A C11A 7.3(4) . . . . ?
C17A B2A C12A C11A -175.3(3) . . . . ?
C2A B2A C12A C13A -172.8(3) . . . . ?
C17A B2A C12A C13A 4.6(4) . . . . ?
C11A C12A C13A C14A 0.2(5) . . . . ?
B2A C12A C13A C14A -179.7(3) . . . . ?
C12A C13A C14A C15A 1.0(5) . . . . ?
C13A C14A C15A C16A -1.2(5) . . . . ?
C14A C15A C16A C11A 0.1(5) . . . . ?
C12A C11A C16A C15A 1.1(4) . . . . ?
B1A C11A C16A C15A 179.1(3) . . . . ?
B3A O1A C21A C24A 135.9(3) . . . . ?
Li1A O1A C21A C24A -73.2(4) . . . . ?
B3A O1A C21A C23A -104.5(3) . . . . ?
Li1A O1A C21A C23A 46.4(4) . . . . ?
B3A O1A C21A C22A 14.6(3) . . . . ?
Li1A O1A C21A C22A 165.5(3) . . . . ?
B3A O2A C22A C26A 145.8(3) . . . . ?
B3A O2A C22A C25A -96.5(3) . . . . ?
B3A O2A C22A C21A 22.4(3) . . . . ?
O1A C21A C22A O2A -21.7(3) . . . . ?
C24A C21A C22A O2A -138.6(3) . . . . ?
C23A C21A C22A O2A 93.5(3) . . . . ?
O1A C21A C22A C26A -140.2(3) . . . . ?
C24A C21A C22A C26A 102.9(3) . . . . ?
C23A C21A C22A C26A -25.0(4) . . . . ?
O1A C21A C22A C25A 91.2(3) . . . . ?
C24A C21A C22A C25A -25.7(4) . . . . ?
C23A C21A C22A C25A -153.7(3) . . . . ?
C35A O31A C32A C33A 3.9(5) . . . . ?
Li1A O31A C32A C33A -173.3(4) . . . . ?
O31A C32A C33A C34A 6.5(7) . . . . ?
C32A C33A C34A C35A -14.0(7) . . . . ?
C32A O31A C35A C34A -12.3(5) . . . . ?
Li1A O31A C35A C34A 164.5(3) . . . . ?
C33A C34A C35A O31A 16.1(6) . . . . ?
C45A O41A C42A C43A -36.7(4) . . . . ?
Li1A O41A C42A C43A 139.4(3) . . . . ?
O41A C42A C43A C44A 29.6(4) . . . . ?
C42A C43A C44A C45A -11.9(4) . . . . ?
C42A O41A C45A C44A 28.8(4) . . . . ?
Li1A O41A C45A C44A -147.6(3) . . . . ?
C43A C44A C45A O41A -9.4(4) . . . . ?
C11B B1B B3B O2B 49.5(4) . . . . ?
C1B B1B B3B O2B 175.7(3) . . . . ?
C7B B1B B3B O2B -66.8(3) . . . . ?
C11B B1B B3B O1B -141.5(3) . . . . ?
C1B B1B B3B O1B -15.3(4) . . . . ?
C7B B1B B3B O1B 102.2(3) . . . . ?
C11B B1B B3B Li1B -122.4(2) . . . . ?
C1B B1B B3B Li1B 3.8(2) . . . . ?
C7B B1B B3B Li1B 121.3(2) . . . . ?
O2B B3B O1B C21B -1.5(3) . . . . ?
B1B B3B O1B C21B -172.1(2) . . . . ?
Li1B B3B O1B C21B 155.5(3) . . . . ?
O2B B3B O1B Li1B -157.0(2) . . . . ?
B1B B3B O1B Li1B 32.4(4) . . . . ?
O1B B3B O2B C22B -14.9(3) . . . . ?
B1B B3B O2B C22B 155.4(3) . . . . ?
Li1B B3B O2B C22B -37.9(4) . . . . ?
C11B B1B C1B C2B 14.1(4) . . . . ?
C7B B1B C1B C2B 137.9(3) . . . . ?
B3B B1B C1B C2B -111.6(3) . . . . ?
C11B B1B C1B C6B -167.0(3) . . . . ?
C7B B1B C1B C6B -43.3(4) . . . . ?
B3B B1B C1B C6B 67.2(3) . . . . ?
C11B B1B C1B Li1B 121.7(2) . . . . ?
C7B B1B C1B Li1B -114.5(2) . . . . ?
B3B B1B C1B Li1B -4.0(3) . . . . ?
C6B C1B C2B C3B -0.8(4) . . . . ?
B1B C1B C2B C3B 178.1(3) . . . . ?
Li1B C1B C2B C3B 70.9(3) . . . . ?
C6B C1B C2B B2B 174.5(3) . . . . ?
B1B C1B C2B B2B -6.6(4) . . . . ?
Li1B C1B C2B B2B -113.9(3) . . . . ?
C12B B2B C2B C1B -4.7(4) . . . . ?
C17B B2B C2B C1B 178.1(3) . . . . ?
C12B B2B C2B C3B 170.4(3) . . . . ?
C17B B2B C2B C3B -6.7(4) . . . . ?
C1B C2B C3B C4B 1.8(5) . . . . ?
B2B C2B C3B C4B -173.4(3) . . . . ?
C2B C3B C4B C5B -0.9(6) . . . . ?
C3B C4B C5B C6B -1.1(6) . . . . ?
C4B C5B C6B C1B 2.2(6) . . . . ?
C4B C5B C6B Li1B -79.6(4) . . . . ?
C2B C1B C6B C5B -1.2(5) . . . . ?
B1B C1B C6B C5B 179.9(3) . . . . ?
Li1B C1B C6B C5B -91.7(3) . . . . ?
C2B C1B C6B Li1B 90.5(3) . . . . ?
B1B C1B C6B Li1B -88.4(3) . . . . ?
C1B B1B C11B C16B 169.1(2) . . . . ?
C7B B1B C11B C16B 44.5(4) . . . . ?
B3B B1B C11B C16B -65.8(3) . . . . ?
C1B B1B C11B C12B -11.3(4) . . . . ?
C7B B1B C11B C12B -135.8(3) . . . . ?
B3B B1B C11B C12B 113.8(3) . . . . ?
C16B C11B C12B C13B -0.7(4) . . . . ?
B1B C11B C12B C13B 179.7(3) . . . . ?
C16B C11B C12B B2B -179.2(3) . . . . ?
B1B C11B C12B B2B 1.2(4) . . . . ?
C2B B2B C12B C13B -171.0(3) . . . . ?
C17B B2B C12B C13B 6.2(4) . . . . ?
C2B B2B C12B C11B 7.5(4) . . . . ?
C17B B2B C12B C11B -175.3(3) . . . . ?
C11B C12B C13B C14B 0.0(4) . . . . ?
B2B C12B C13B C14B 178.5(3) . . . . ?
C12B C13B C14B C15B 0.7(5) . . . . ?
C13B C14B C15B C16B -0.7(5) . . . . ?
C14B C15B C16B C11B 0.0(5) . . . . ?
C12B C11B C16B C15B 0.7(4) . . . . ?
B1B C11B C16B C15B -179.7(3) . . . . ?
B3B O1B C21B C23B -104.6(3) . . . . ?
Li1B O1B C21B C23B 46.8(4) . . . . ?
B3B O1B C21B C24B 136.8(3) . . . . ?
Li1B O1B C21B C24B -71.8(4) . . . . ?
B3B O1B C21B C22B 15.8(3) . . . . ?
Li1B O1B C21B C22B 167.2(3) . . . . ?
B3B O2B C22B C25B 146.9(2) . . . . ?
B3B O2B C22B C26B -95.1(3) . . . . ?
B3B O2B C22B C21B 24.1(3) . . . . ?
O1B C21B C22B O2B -23.4(3) . . . . ?
C23B C21B C22B O2B 92.7(3) . . . . ?
C24B C21B C22B O2B -139.6(3) . . . . ?
O1B C21B C22B C25B -142.4(2) . . . . ?
C23B C21B C22B C25B -26.3(4) . . . . ?
C24B C21B C22B C25B 101.4(3) . . . . ?
O1B C21B C22B C26B 90.0(3) . . . . ?
C23B C21B C22B C26B -153.9(3) . . . . ?
C24B C21B C22B C26B -26.2(4) . . . . ?
C35B O31B C32B C33B -8.1(11) . . . . ?
Li1B O31B C32B C33B -178.5(10) . . . . ?
C35B O31B C32B C33' 36.3(7) . . . . ?
Li1B O31B C32B C33' -134.1(7) . . . . ?
O31B C32B C33B C34B 33.1(12) . . . . ?
O31B C32B C33' C34B -35.3(10) . . . . ?
C32B C33' C34B C35B 20.8(11) . . . . ?
C32B C33B C34B C35B -45.8(10) . . . . ?
C33' C34B C35B O31B 1.9(8) . . . . ?
C33B C34B C35B O31B 41.5(7) . . . . ?
C32B O31B C35B C34B -25.4(5) . . . . ?
Li1B O31B C35B C34B 145.6(4) . . . . ?
C45B O41B C42B C43B -39.7(10) . . . . ?
Li1B O41B C42B C43B 143.4(5) . . . . ?
C45B O41B C42" C43B 4(2) . . . . ?
Li1B O41B C42" C43B 159.2(9) . . . . ?
O41B C42" C43B C44B -11(2) . . . . ?
O41B C42B C43B C44B 32.8(10) . . . . ?
C42" C43B C44B C45B 13.1(14) . . . . ?
C42B C43B C44B C45B -13.3(7) . . . . ?
C42B O41B C45B C44B 31.1(7) . . . . ?
C42" O41B C45B C44B 4.0(14) . . . . ?
Li1B O41B C45B C44B -151.5(3) . . . . ?
C43B C44B C45B O41B -10.3(4) . . . . ?
C1C B1C B3C O2C -174.5(3) . . . . ?
C11C B1C B3C O2C 62.9(4) . . . . ?
C7C B1C B3C O2C -54.4(4) . . . . ?
C1C B1C B3C O1C 2.7(4) . . . . ?
C11C B1C B3C O1C -119.9(3) . . . . ?
C7C B1C B3C O1C 122.9(3) . . . . ?
C1C B1C B3C Li1C 6.3(3) . . . . ?
C11C B1C B3C Li1C -116.3(2) . . . . ?
C7C B1C B3C Li1C 126.5(2) . . . . ?
O2C B3C O1C C21C 6.8(3) . . . . ?
B1C B3C O1C C21C -170.8(3) . . . . ?
Li1C B3C O1C C21C -176.8(3) . . . . ?
O2C B3C O1C Li1C -176.4(3) . . . . ?
B1C B3C O1C Li1C 6.0(4) . . . . ?
O1C B3C O2C C22C 10.7(4) . . . . ?
B1C B3C O2C C22C -171.7(3) . . . . ?
Li1C B3C O2C C22C 6.8(6) . . . . ?
C11C B1C C1C C6C -171.7(3) . . . . ?
C7C B1C C1C C6C -48.5(4) . . . . ?
B3C B1C C1C C6C 68.9(4) . . . . ?
C11C B1C C1C C2C 8.3(4) . . . . ?
C7C B1C C1C C2C 131.4(3) . . . . ?
B3C B1C C1C C2C -111.1(3) . . . . ?
C11C B1C C1C Li1C 112.5(2) . . . . ?
C7C B1C C1C Li1C -124.4(2) . . . . ?
B3C B1C C1C Li1C -6.9(3) . . . . ?
C6C C1C C2C C3C 0.5(4) . . . . ?
B1C C1C C2C C3C -179.4(3) . . . . ?
Li1C C1C C2C C3C 75.2(3) . . . . ?
C6C C1C C2C B2C 178.4(3) . . . . ?
B1C C1C C2C B2C -1.5(4) . . . . ?
Li1C C1C C2C B2C -106.9(3) . . . . ?
C12C B2C C2C C3C 171.3(3) . . . . ?
C17C B2C C2C C3C -8.0(5) . . . . ?
C12C B2C C2C C1C -6.6(4) . . . . ?
C17C B2C C2C C1C 174.2(3) . . . . ?
C1C C2C C3C C4C 1.0(5) . . . . ?
B2C C2C C3C C4C -176.9(3) . . . . ?
C2C C3C C4C C5C -1.9(6) . . . . ?
C3C C4C C5C C6C 1.4(6) . . . . ?
C4C C5C C6C C1C 0.1(6) . . . . ?
C4C C5C C6C Li1C -77.5(4) . . . . ?
C2C C1C C6C C5C -1.1(5) . . . . ?
B1C C1C C6C C5C 178.9(3) . . . . ?
Li1C C1C C6C C5C -90.4(3) . . . . ?
C2C C1C C6C Li1C 89.3(3) . . . . ?
B1C C1C C6C Li1C -90.8(3) . . . . ?
C1C B1C C11C C16C 173.0(2) . . . . ?
C7C B1C C11C C16C 49.5(4) . . . . ?
B3C B1C C11C C16C -65.1(3) . . . . ?
C1C B1C C11C C12C -7.7(4) . . . . ?
C7C B1C C11C C12C -131.1(3) . . . . ?
B3C B1C C11C C12C 114.2(3) . . . . ?
C16C C11C C12C C13C -1.8(4) . . . . ?
B1C C11C C12C C13C 178.8(3) . . . . ?
C16C C11C C12C B2C 179.8(3) . . . . ?
B1C C11C C12C B2C 0.4(4) . . . . ?
C2C B2C C12C C13C -171.2(3) . . . . ?
C17C B2C C12C C13C 8.0(4) . . . . ?
C2C B2C C12C C11C 7.1(4) . . . . ?
C17C B2C C12C C11C -173.6(3) . . . . ?
C11C C12C C13C C14C -0.4(4) . . . . ?
B2C C12C C13C C14C 178.0(3) . . . . ?
C12C C13C C14C C15C 2.7(5) . . . . ?
C13C C14C C15C C16C -2.7(5) . . . . ?
C14C C15C C16C C11C 0.4(5) . . . . ?
C12C C11C C16C C15C 1.8(4) . . . . ?
B1C C11C C16C C15C -178.7(3) . . . . ?
B3C O1C C21C C23C -141.8(3) . . . . ?
Li1C O1C C21C C23C 42.1(4) . . . . ?
B3C O1C C21C C24C 99.2(3) . . . . ?
Li1C O1C C21C C24C -76.9(4) . . . . ?
B3C O1C C21C C22C -19.7(3) . . . . ?
Li1C O1C C21C C22C 164.3(3) . . . . ?
B3C O2C C22C C25C -146.4(3) . . . . ?
B3C O2C C22C C26C 95.9(3) . . . . ?
B3C O2C C22C C21C -22.5(3) . . . . ?
O1C C21C C22C O2C 24.7(3) . . . . ?
C23C C21C C22C O2C 142.6(3) . . . . ?
C24C C21C C22C O2C -89.5(3) . . . . ?
O1C C21C C22C C25C 145.0(3) . . . . ?
C23C C21C C22C C25C -97.1(4) . . . . ?
C24C C21C C22C C25C 30.9(4) . . . . ?
O1C C21C C22C C26C -88.9(3) . . . . ?
C23C C21C C22C C26C 29.0(4) . . . . ?
C24C C21C C22C C26C 157.0(3) . . . . ?
C35C O31C C32C C33C 30.6(4) . . . . ?
Li1C O31C C32C C33C -143.0(3) . . . . ?
O31C C32C C33C C34C -28.3(4) . . . . ?
C32C C33C C34C C35C 16.0(5) . . . . ?
C32C O31C C35C C34C -20.5(4) . . . . ?
Li1C O31C C35C C34C 152.9(3) . . . . ?
C33C C34C C35C O31C 2.0(5) . . . . ?
C45C O41C C42C C43C -6.2(6) . . . . ?
Li1C O41C C42C C43C 158.1(4) . . . . ?
O41C C42C C43C C44C -3.9(6) . . . . ?
C42C C43C C44C C45C 11.7(5) . . . . ?
C42C O41C C45C C44C 13.7(4) . . . . ?
Li1C O41C C45C C44C -151.5(3) . . . . ?
C43C C44C C45C O41C -15.6(4) . . . . ?
C1D B1D B3D O2D -159.3(3) . . . . ?
C11D B1D B3D O2D 79.9(4) . . . . ?
C7D B1D B3D O2D -37.6(4) . . . . ?
C1D B1D B3D O1D 21.3(4) . . . . ?
C11D B1D B3D O1D -99.4(3) . . . . ?
C7D B1D B3D O1D 143.1(3) . . . . ?
O2D B3D O1D C21D 9.6(3) . . . . ?
B1D B3D O1D C21D -170.9(3) . . . . ?
O2D B3D O1D Li1D -177.8(2) . . . . ?
B1D B3D O1D Li1D 1.6(4) . . . . ?
O1D B3D O2D C22D 11.2(3) . . . . ?
B1D B3D O2D C22D -168.2(3) . . . . ?
C11D B1D C1D C6D -166.1(3) . . . . ?
C7D B1D C1D C6D -41.3(4) . . . . ?
B3D B1D C1D C6D 77.2(3) . . . . ?
C11D B1D C1D C2D 14.8(4) . . . . ?
C7D B1D C1D C2D 139.6(3) . . . . ?
B3D B1D C1D C2D -101.9(3) . . . . ?
C11D B1D C1D Li1D 92.5(2) . . . . ?
C7D B1D C1D Li1D -142.7(2) . . . . ?
B3D B1D C1D Li1D -24.3(3) . . . . ?
C6D C1D C2D C3D -1.6(4) . . . . ?
B1D C1D C2D C3D 177.5(3) . . . . ?
Li1D C1D C2D C3D 87.5(3) . . . . ?
C6D C1D C2D B2D 172.3(3) . . . . ?
B1D C1D C2D B2D -8.6(4) . . . . ?
Li1D C1D C2D B2D -98.6(3) . . . . ?
C6D C1D C2D Li1D -89.0(3) . . . . ?
B1D C1D C2D Li1D 90.1(3) . . . . ?
C12D B2D C2D C1D -3.6(4) . . . . ?
C17D B2D C2D C1D -178.3(3) . . . . ?
C12D B2D C2D C3D 170.2(3) . . . . ?
C17D B2D C2D C3D -4.5(4) . . . . ?
C12D B2D C2D Li1D -83.7(3) . . . . ?
C17D B2D C2D Li1D 101.6(3) . . . . ?
C1D C2D C3D C4D 3.0(5) . . . . ?
B2D C2D C3D C4D -170.9(3) . . . . ?
Li1D C2D C3D C4D 77.7(3) . . . . ?
C2D C3D C4D C5D -1.9(5) . . . . ?
C3D C4D C5D C6D -0.5(5) . . . . ?
C4D C5D C6D C1D 1.9(5) . . . . ?
C2D C1D C6D C5D -0.8(4) . . . . ?
B1D C1D C6D C5D -179.9(3) . . . . ?
Li1D C1D C6D C5D -77.2(3) . . . . ?
C1D B1D C11D C16D 169.4(2) . . . . ?
C7D B1D C11D C16D 43.3(4) . . . . ?
B3D B1D C11D C16D -72.4(3) . . . . ?
C1D B1D C11D C12D -9.9(4) . . . . ?
C7D B1D C11D C12D -136.0(3) . . . . ?
B3D B1D C11D C12D 108.4(3) . . . . ?
C16D C11D C12D C13D -1.8(4) . . . . ?
B1D C11D C12D C13D 177.5(3) . . . . ?
C16D C11D C12D B2D 179.8(3) . . . . ?
B1D C11D C12D B2D -0.9(4) . . . . ?
C2D B2D C12D C11D 8.3(4) . . . . ?
C17D B2D C12D C11D -177.0(3) . . . . ?
C2D B2D C12D C13D -170.0(3) . . . . ?
C17D B2D C12D C13D 4.6(5) . . . . ?
C11D C12D C13D C14D 0.2(5) . . . . ?
B2D C12D C13D C14D 178.6(3) . . . . ?
C12D C13D C14D C15D 0.8(5) . . . . ?
C13D C14D C15D C16D -0.1(6) . . . . ?
C14D C15D C16D C11D -1.6(5) . . . . ?
C12D C11D C16D C15D 2.6(4) . . . . ?
B1D C11D C16D C15D -176.8(3) . . . . ?
B3D O1D C21D C23D -147.2(3) . . . . ?
Li1D O1D C21D C23D 41.8(4) . . . . ?
B3D O1D C21D C24D 93.4(3) . . . . ?
Li1D O1D C21D C24D -77.5(4) . . . . ?
B3D O1D C21D C22D -24.6(3) . . . . ?
Li1D O1D C21D C22D 164.5(3) . . . . ?
B3D O2D C22D C25D -148.2(3) . . . . ?
B3D O2D C22D C26D 92.4(3) . . . . ?
B3D O2D C22D C21D -25.9(3) . . . . ?
O1D C21D C22D O2D 29.7(3) . . . . ?
C23D C21D C22D O2D 148.6(3) . . . . ?
C24D C21D C22D O2D -83.8(3) . . . . ?
O1D C21D C22D C25D 147.6(3) . . . . ?
C23D C21D C22D C25D -93.5(4) . . . . ?
C24D C21D C22D C25D 34.1(4) . . . . ?
O1D C21D C22D C26D -84.9(3) . . . . ?
C23D C21D C22D C26D 34.0(4) . . . . ?
C24D C21D C22D C26D 161.6(3) . . . . ?
C35D O31D C32D C33D -30.3(4) . . . . ?
Li1D O31D C32D C33D 138.4(3) . . . . ?
O31D C32D C33D C34' 39.2(8) . . . . ?
O31D C32D C33D C34D 15.3(10) . . . . ?
C32D C33D C34D C35D 4.1(15) . . . . ?
C32D C33D C34' C35D -33.1(12) . . . . ?
C32D O31D C35D C34' 9.1(8) . . . . ?
Li1D O31D C35D C34' -159.8(8) . . . . ?
C32D O31D C35D C34D 33.7(10) . . . . ?
Li1D O31D C35D C34D -135.1(9) . . . . ?
C33D C34' C35D O31D 15.9(13) . . . . ?
C33D C34D C35D O31D -22.3(14) . . . . ?
C45D O41D C42D C43D -43.8(9) . . . . ?
Li1D O41D C42D C43D 148.9(4) . . . . ?
C45D O41D C42Y C43D 0.2(14) . . . . ?
Li1D O41D C42Y C43D 165.0(7) . . . . ?
O41D C42Y C43D C44D -11.3(14) . . . . ?
O41D C42D C43D C44D 32.3(9) . . . . ?
C42Y C43D C44D C45D 17.8(10) . . . . ?
C42D C43D C44D C45D -9.1(6) . . . . ?
C42D O41D C45D C44D 38.7(7) . . . . ?
C42Y O41D C45D C44D 11.1(9) . . . . ?
Li1D O41D C45D C44D -153.2(3) . . . . ?
C43D C44D C45D O41D -17.5(4) . . . . ?
C11E B1E B3E O2E 69.3(4) . . . . ?
C1E B1E B3E O2E -166.8(3) . . . . ?
C7E B1E B3E O2E -47.7(4) . . . . ?
C11E B1E B3E O1E -113.0(3) . . . . ?
C1E B1E B3E O1E 10.9(4) . . . . ?
C7E B1E B3E O1E 130.0(3) . . . . ?
C11E B1E B3E Li1E -112.3(2) . . . . ?
C1E B1E B3E Li1E 11.6(3) . . . . ?
C7E B1E B3E Li1E 130.7(2) . . . . ?
O2E B3E O1E C21E 7.7(4) . . . . ?
B1E B3E O1E C21E -170.3(3) . . . . ?
Li1E B3E O1E C21E -171.4(3) . . . . ?
O2E B3E O1E Li1E 179.1(3) . . . . ?
B1E B3E O1E Li1E 1.1(4) . . . . ?
O1E B3E O2E C22E 11.4(4) . . . . ?
B1E B3E O2E C22E -170.6(3) . . . . ?
Li1E B3E O2E C22E 12.4(6) . . . . ?
C11E B1E C1E C6E -169.1(3) . . . . ?
C7E B1E C1E C6E -46.7(4) . . . . ?
B3E B1E C1E C6E 69.7(4) . . . . ?
C11E B1E C1E C2E 9.2(4) . . . . ?
C7E B1E C1E C2E 131.7(3) . . . . ?
B3E B1E C1E C2E -111.9(3) . . . . ?
C11E B1E C1E Li1E 108.5(2) . . . . ?
C7E B1E C1E Li1E -129.0(2) . . . . ?
B3E B1E C1E Li1E -12.6(3) . . . . ?
C6E C1E C2E C3E 0.9(4) . . . . ?
B1E C1E C2E C3E -177.5(3) . . . . ?
Li1E C1E C2E C3E 81.2(3) . . . . ?
C6E C1E C2E B2E 178.2(3) . . . . ?
B1E C1E C2E B2E -0.2(4) . . . . ?
Li1E C1E C2E B2E -101.5(3) . . . . ?
C12E B2E C2E C1E -9.6(4) . . . . ?
C17E B2E C2E C1E 172.3(3) . . . . ?
C12E B2E C2E C3E 167.6(3) . . . . ?
C17E B2E C2E C3E -10.4(4) . . . . ?
C1E C2E C3E C4E 0.9(5) . . . . ?
B2E C2E C3E C4E -176.4(3) . . . . ?
C2E C3E C4E C5E -2.1(6) . . . . ?
C3E C4E C5E C6E 1.4(6) . . . . ?
C4E C5E C6E C1E 0.4(5) . . . . ?
C4E C5E C6E Li1E -72.4(4) . . . . ?
C2E C1E C6E C5E -1.5(5) . . . . ?
B1E C1E C6E C5E 176.9(3) . . . . ?
Li1E C1E C6E C5E -90.5(3) . . . . ?
C2E C1E C6E Li1E 89.0(3) . . . . ?
B1E C1E C6E Li1E -92.5(3) . . . . ?
C1E B1E C11E C16E 170.8(3) . . . . ?
C7E B1E C11E C16E 48.4(4) . . . . ?
B3E B1E C11E C16E -65.6(3) . . . . ?
C1E B1E C11E C12E -9.3(4) . . . . ?
C7E B1E C11E C12E -131.7(3) . . . . ?
B3E B1E C11E C12E 114.3(3) . . . . ?
C16E C11E C12E C13E -2.4(4) . . . . ?
B1E C11E C12E C13E 177.7(3) . . . . ?
C16E C11E C12E B2E -179.7(3) . . . . ?
B1E C11E C12E B2E 0.4(4) . . . . ?
C2E B2E C12E C13E -167.7(3) . . . . ?
C17E B2E C12E C13E 10.4(5) . . . . ?
C2E B2E C12E C11E 9.5(4) . . . . ?
C17E B2E C12E C11E -172.4(3) . . . . ?
C11E C12E C13E C14E 0.2(5) . . . . ?
B2E C12E C13E C14E 177.5(3) . . . . ?
C12E C13E C14E C15E 0.8(6) . . . . ?
C13E C14E C15E C16E 0.5(6) . . . . ?
C14E C15E C16E C11E -2.9(6) . . . . ?
C12E C11E C16E C15E 3.8(5) . . . . ?
B1E C11E C16E C15E -176.3(3) . . . . ?
B3E O1E C21E C23E -143.7(3) . . . . ?
Li1E O1E C21E C23E 47.4(4) . . . . ?
B3E O1E C21E C24E 97.7(3) . . . . ?
Li1E O1E C21E C24E -71.1(4) . . . . ?
B3E O1E C21E C22E -21.9(3) . . . . ?
Li1E O1E C21E C22E 169.3(3) . . . . ?
B3E O2E C22E C26E 94.8(3) . . . . ?
B3E O2E C22E C25E -146.7(3) . . . . ?
B3E O2E C22E C21E -24.6(3) . . . . ?
O1E C21E C22E O2E 27.1(3) . . . . ?
C23E C21E C22E O2E 145.1(3) . . . . ?
C24E C21E C22E O2E -86.9(3) . . . . ?
O1E C21E C22E C26E -87.7(3) . . . . ?
C23E C21E C22E C26E 30.3(4) . . . . ?
C24E C21E C22E C26E 158.3(3) . . . . ?
O1E C21E C22E C25E 145.9(3) . . . . ?
C23E C21E C22E C25E -96.0(4) . . . . ?
C24E C21E C22E C25E 31.9(4) . . . . ?
C35E O31E C32E C33E 17.8(4) . . . . ?
Li1E O31E C32E C33E -151.6(3) . . . . ?
O31E C32E C33E C34E -6.8(6) . . . . ?
C32E C33E C34E C35E -6.5(6) . . . . ?
C32E O31E C35E C34E -22.2(5) . . . . ?
Li1E O31E C35E C34E 147.6(4) . . . . ?
C33E C34E C35E O31E 17.6(6) . . . . ?
C45E O41E C42E C43E -5.0(4) . . . . ?
Li1E O41E C42E C43E 163.6(3) . . . . ?
O41E C42E C43E C44E -10.8(4) . . . . ?
C42E C43E C44E C45E 21.4(4) . . . . ?
C42E O41E C45E C44E 19.0(4) . . . . ?
Li1E O41E C45E C44E -150.1(3) . . . . ?
C43E C44E C45E O41E -24.9(4) . . . . ?
C11F B1F B3F O2F 76.5(4) . . . . ?
C1F B1F B3F O2F -161.1(3) . . . . ?
C7F B1F B3F O2F -41.9(4) . . . . ?
C11F B1F B3F O1F -105.6(3) . . . . ?
C1F B1F B3F O1F 16.8(4) . . . . ?
C7F B1F B3F O1F 136.0(3) . . . . ?
C11F B1F B3F Li1F -107.7(2) . . . . ?
C1F B1F B3F Li1F 14.6(3) . . . . ?
C7F B1F B3F Li1F 133.8(2) . . . . ?
O2F B3F O1F C21F 6.7(3) . . . . ?
B1F B3F O1F C21F -171.4(3) . . . . ?
Li1F B3F O1F C21F -168.0(3) . . . . ?
O2F B3F O1F Li1F 174.7(3) . . . . ?
B1F B3F O1F Li1F -3.5(4) . . . . ?
O1F B3F O2F C22F 12.8(4) . . . . ?
B1F B3F O2F C22F -169.0(3) . . . . ?
Li1F B3F O2F C22F 18.9(6) . . . . ?
C11F B1F C1F C6F -169.8(3) . . . . ?
C7F B1F C1F C6F -45.9(4) . . . . ?
B3F B1F C1F C6F 71.2(3) . . . . ?
C11F B1F C1F C2F 9.5(4) . . . . ?
C7F B1F C1F C2F 133.4(3) . . . . ?
B3F B1F C1F C2F -109.4(3) . . . . ?
C11F B1F C1F Li1F 102.7(2) . . . . ?
C7F B1F C1F Li1F -133.4(2) . . . . ?
B3F B1F C1F Li1F -16.2(3) . . . . ?
C6F C1F C2F C3F -0.2(4) . . . . ?
B1F C1F C2F C3F -179.6(3) . . . . ?
Li1F C1F C2F C3F 81.6(3) . . . . ?
C6F C1F C2F B2F 176.2(3) . . . . ?
B1F C1F C2F B2F -3.1(4) . . . . ?
Li1F C1F C2F B2F -101.9(3) . . . . ?
C12F B2F C2F C1F -6.4(4) . . . . ?
C17F B2F C2F C1F 177.8(3) . . . . ?
C12F B2F C2F C3F 170.0(3) . . . . ?
C17F B2F C2F C3F -5.9(5) . . . . ?
C1F C2F C3F C4F 1.4(5) . . . . ?
B2F C2F C3F C4F -175.0(3) . . . . ?
C2F C3F C4F C5F -1.5(5) . . . . ?
C3F C4F C5F C6F 0.5(6) . . . . ?
C4F C5F C6F C1F 0.7(5) . . . . ?
C4F C5F C6F Li1F -66.6(4) . . . . ?
C2F C1F C6F C5F -0.8(5) . . . . ?
B1F C1F C6F C5F 178.6(3) . . . . ?
Li1F C1F C6F C5F -85.3(3) . . . . ?
C2F C1F C6F Li1F 84.5(3) . . . . ?
B1F C1F C6F Li1F -96.1(3) . . . . ?
C1F B1F C11F C16F 171.8(2) . . . . ?
C7F B1F C11F C16F 48.4(4) . . . . ?
B3F B1F C11F C16F -67.2(3) . . . . ?
C1F B1F C11F C12F -7.1(4) . . . . ?
C7F B1F C11F C12F -130.5(3) . . . . ?
B3F B1F C11F C12F 113.9(3) . . . . ?
C16F C11F C12F C13F -2.3(4) . . . . ?
B1F C11F C12F C13F 176.6(3) . . . . ?
C16F C11F C12F B2F 179.5(3) . . . . ?
B1F C11F C12F B2F -1.6(4) . . . . ?
C2F B2F C12F C13F -169.4(3) . . . . ?
C17F B2F C12F C13F 6.4(5) . . . . ?
C2F B2F C12F C11F 8.8(4) . . . . ?
C17F B2F C12F C11F -175.4(3) . . . . ?
C11F C12F C13F C14F 0.0(5) . . . . ?
B2F C12F C13F C14F 178.2(3) . . . . ?
C12F C13F C14F C15F 1.4(6) . . . . ?
C13F C14F C15F C16F -0.3(6) . . . . ?
C14F C15F C16F C11F -2.1(5) . . . . ?
C12F C11F C16F C15F 3.4(5) . . . . ?
B1F C11F C16F C15F -175.5(3) . . . . ?
B3F O1F C21F C23F -143.1(3) . . . . ?
Li1F O1F C21F C23F 52.2(4) . . . . ?
B3F O1F C21F C24F 98.2(3) . . . . ?
Li1F O1F C21F C24F -66.4(4) . . . . ?
B3F O1F C21F C22F -21.7(3) . . . . ?
Li1F O1F C21F C22F 173.7(3) . . . . ?
B3F O2F C22F C26F 93.9(3) . . . . ?
B3F O2F C22F C25F -146.3(3) . . . . ?
B3F O2F C22F C21F -25.6(3) . . . . ?
O1F C21F C22F O2F 27.6(3) . . . . ?
C23F C21F C22F O2F 145.2(3) . . . . ?
C24F C21F C22F O2F -87.0(3) . . . . ?
O1F C21F C22F C26F -87.8(3) . . . . ?
C23F C21F C22F C26F 29.8(4) . . . . ?
C24F C21F C22F C26F 157.6(3) . . . . ?
O1F C21F C22F C25F 144.6(3) . . . . ?
C23F C21F C22F C25F -97.8(4) . . . . ?
C24F C21F C22F C25F 30.0(4) . . . . ?
C35F O31F C32F C33F 17.7(15) . . . . ?
Li1F O31F C32F C33F -160.6(12) . . . . ?
O31F C32F C33F C34F 12(2) . . . . ?
C35F O31F C32" C33" 15.7(10) . . . . ?
Li1F O31F C32" C33" -147.3(6) . . . . ?
O31F C32" C33" C34F 1.5(10) . . . . ?
C32F C33F C34F C35F -34.9(17) . . . . ?
C32" C33" C34F C35F -17.5(9) . . . . ?
C32F O31F C35F C34F -42.8(10) . . . . ?
C32" O31F C35F C34F -27.5(9) . . . . ?
Li1F O31F C35F C34F 135.8(3) . . . . ?
C33F C34F C35F O31F 48.2(11) . . . . ?
C33" C34F C35F O31F 27.2(8) . . . . ?
C45F O41F C42F C43F -9.5(4) . . . . ?
Li1F O41F C42F C43F 161.9(3) . . . . ?
O41F C42F C43F C44F -9.4(4) . . . . ?
C42F C43F C44F C45F 23.1(4) . . . . ?
C42F O41F C45F C44F 24.7(4) . . . . ?
Li1F O41F C45F C44F -147.0(3) . . . . ?
C43F C44F C45F O41F -29.4(4) . . . . ?
