#------------------------------------------------------------------------------
#$Date: 2021-05-14 12:18:56 +0300 (Fri, 14 May 2021) $
#$Revision: 265214 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/03/4130324.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_4130324
loop_
_publ_author_name
'Kaese, Thomas'
'Hübner, Alexander'
'Bolte, Michael'
'Lerner, Hans-Wolfram'
'Wagner, Matthias'
_publ_section_title
;
 Forming B-B Bonds by the Controlled Reduction of a Tetraaryl-diborane(6).
;
_journal_issue                   19
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6224
_journal_page_last               6233
_journal_paper_doi               10.1021/jacs.6b02303
_journal_volume                  138
_journal_year                    2016
_chemical_formula_moiety         'C55.50 H76 B2 Li2 O3'
_chemical_formula_sum            'C55.5 H76 B2 Li2 O3'
_chemical_formula_weight         826.66
_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
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 100.858(6)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   23.6888(17)
_cell_length_b                   14.3688(7)
_cell_length_c                   29.305(2)
_cell_measurement_reflns_used    17322
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.0
_cell_measurement_theta_min      1.8
_cell_volume                     9796.2(11)
_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_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.979
_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  0.1614
_diffrn_reflns_av_unetI/netI     0.2189
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            60578
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.572
_diffrn_reflns_theta_min         2.003
_diffrn_source                   'Genix 3D I\mS microfocus X-ray source'
_exptl_absorpt_coefficient_mu    0.065
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.969
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'X-Area (Stoe & Cie, 2001)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.121
_exptl_crystal_description       plate
_exptl_crystal_F_000             3592
_exptl_crystal_size_max          0.370
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.312
_refine_diff_density_min         -0.240
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.876
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1117
_refine_ls_number_reflns         18015
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.876
_refine_ls_R_factor_all          0.2150
_refine_ls_R_factor_gt           0.0816
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0535P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1486
_refine_ls_wR_factor_ref         0.1912
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6606
_reflns_number_total             18015
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja6b02303_si_002.cif
_cod_data_source_block           wa1904
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C55.50 H76 B2 Li2 O3'
_cod_database_code               4130324
_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   0.976
_shelx_estimated_absorpt_t_max   0.995
_shelxl_version_number           2013-3
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 0.2333(4) 0.2731(6) 0.2486(3) 0.043(2) Uani 1 1 d . . . . .
Li2 Li 0.2629(4) 0.5890(5) 0.2443(2) 0.0389(18) Uani 1 1 d . . . . .
B1 B 0.2691(2) 0.4276(3) 0.26927(14) 0.0236(11) Uani 1 1 d . . . . .
B2 B 0.2543(2) 0.4255(3) 0.21229(14) 0.0237(11) Uani 1 1 d . . . . .
C1 C 0.33520(19) 0.4317(3) 0.29248(13) 0.0277(10) Uani 1 1 d . . . . .
C2 C 0.37776(18) 0.4225(3) 0.26388(13) 0.0287(10) Uani 1 1 d . . . . .
C3 C 0.4353(2) 0.4159(4) 0.28587(15) 0.0448(13) Uani 1 1 d . . . . .
H3 H 0.4632 0.4042 0.2672 0.054 Uiso 1 1 calc R U . . .
C4 C 0.4537(2) 0.4254(4) 0.33240(14) 0.0467(14) Uani 1 1 d . . . . .
H4 H 0.4934 0.4198 0.3453 0.056 Uiso 1 1 calc R U . . .
C5 C 0.41451(19) 0.4433(4) 0.36149(13) 0.0357(12) Uani 1 1 d . . . . .
C6 C 0.35748(19) 0.4447(3) 0.34076(12) 0.0295(11) Uani 1 1 d . . . . .
H6 H 0.3304 0.4553 0.3604 0.035 Uiso 1 1 calc R U . . .
C7 C 0.4375(2) 0.4621(4) 0.41359(14) 0.0461(14) Uani 1 1 d . . . . .
C8 C 0.4806(3) 0.5411(5) 0.41861(18) 0.084(2) Uani 1 1 d . . . . .
H8A H 0.5111 0.5261 0.4014 0.127 Uiso 1 1 calc R U . . .
H8B H 0.4974 0.5500 0.4515 0.127 Uiso 1 1 calc R U . . .
H8C H 0.4612 0.5985 0.4061 0.127 Uiso 1 1 calc R U . . .
C9 C 0.3901(2) 0.4842(5) 0.44010(14) 0.0655(18) Uani 1 1 d . . . . .
H9A H 0.4067 0.4931 0.4730 0.098 Uiso 1 1 calc R U . . .
H9B H 0.3626 0.4326 0.4367 0.098 Uiso 1 1 calc R U . . .
H9C H 0.3703 0.5413 0.4277 0.098 Uiso 1 1 calc R U . . .
C10 C 0.4689(3) 0.3743(5) 0.43501(18) 0.088(2) Uani 1 1 d . . . . .
H10A H 0.4995 0.3583 0.4180 0.132 Uiso 1 1 calc R U . . .
H10B H 0.4416 0.3226 0.4330 0.132 Uiso 1 1 calc R U . . .
H10C H 0.4858 0.3861 0.4677 0.132 Uiso 1 1 calc R U . . .
C11 C 0.30604(18) 0.4323(3) 0.18596(12) 0.0258(10) Uani 1 1 d . . . . .
C12 C 0.36348(18) 0.4242(3) 0.21205(12) 0.0255(10) Uani 1 1 d . . . . .
C13 C 0.4089(2) 0.4219(3) 0.18685(13) 0.0376(12) Uani 1 1 d . . . . .
H13 H 0.4470 0.4124 0.2034 0.045 Uiso 1 1 calc R U . . .
C14 C 0.4003(2) 0.4329(4) 0.13930(14) 0.0427(13) Uani 1 1 d . . . . .
H14 H 0.4322 0.4305 0.1239 0.051 Uiso 1 1 calc R U . . .
C15 C 0.3458(2) 0.4474(3) 0.11379(13) 0.0347(11) Uani 1 1 d . . . . .
C16 C 0.30110(19) 0.4479(3) 0.13748(13) 0.0285(10) Uani 1 1 d . . . . .
H16 H 0.2637 0.4596 0.1200 0.034 Uiso 1 1 calc R U . . .
C17 C 0.3352(2) 0.4596(4) 0.06048(14) 0.0437(13) Uani 1 1 d . . . . .
C18 C 0.2758(8) 0.4919(16) 0.0397(5) 0.077(5) Uiso 0.392(12) 1 d . . P A 1
H18A H 0.2723 0.4981 0.0060 0.116 Uiso 0.392(12) 1 calc R U P A 1
H18B H 0.2686 0.5522 0.0530 0.116 Uiso 0.392(12) 1 calc R U P A 1
H18C H 0.2477 0.4463 0.0465 0.116 Uiso 0.392(12) 1 calc R U P A 1
C19 C 0.3795(7) 0.5315(14) 0.0505(5) 0.076(5) Uiso 0.392(12) 1 d . . P A 1
H19A H 0.4183 0.5103 0.0643 0.114 Uiso 0.392(12) 1 calc R U P A 1
H19B H 0.3720 0.5916 0.0640 0.114 Uiso 0.392(12) 1 calc R U P A 1
H19C H 0.3763 0.5382 0.0168 0.114 Uiso 0.392(12) 1 calc R U P A 1
C20 C 0.3458(10) 0.3682(13) 0.0403(6) 0.085(6) Uiso 0.392(12) 1 d . . P A 1
H20A H 0.3846 0.3467 0.0540 0.127 Uiso 0.392(12) 1 calc R U P A 1
H20B H 0.3425 0.3745 0.0066 0.127 Uiso 0.392(12) 1 calc R U P A 1
H20C H 0.3175 0.3230 0.0470 0.127 Uiso 0.392(12) 1 calc R U P A 1
C18' C 0.2958(4) 0.5391(7) 0.0444(3) 0.047(2) Uiso 0.608(12) 1 d . . P A 2
H18D H 0.2903 0.5442 0.0105 0.070 Uiso 0.608(12) 1 calc R U P A 2
H18E H 0.3127 0.5969 0.0586 0.070 Uiso 0.608(12) 1 calc R U P A 2
H18F H 0.2586 0.5283 0.0535 0.070 Uiso 0.608(12) 1 calc R U P A 2
C19' C 0.3911(3) 0.4691(7) 0.0405(2) 0.041(2) Uiso 0.608(12) 1 d . . P A 2
H19D H 0.3812 0.4773 0.0067 0.061 Uiso 0.608(12) 1 calc R U P A 2
H19E H 0.4144 0.4129 0.0477 0.061 Uiso 0.608(12) 1 calc R U P A 2
H19F H 0.4129 0.5233 0.0544 0.061 Uiso 0.608(12) 1 calc R U P A 2
C20' C 0.3083(4) 0.3683(6) 0.0383(3) 0.043(2) Uiso 0.608(12) 1 d . . P A 2
H20D H 0.3009 0.3742 0.0043 0.064 Uiso 0.608(12) 1 calc R U P A 2
H20E H 0.2720 0.3564 0.0487 0.064 Uiso 0.608(12) 1 calc R U P A 2
H20F H 0.3348 0.3165 0.0477 0.064 Uiso 0.608(12) 1 calc R U P A 2
C21 C 0.21560(19) 0.4235(3) 0.29375(13) 0.0262(10) Uani 1 1 d . . . . .
C22 C 0.15846(18) 0.4323(3) 0.26711(13) 0.0271(10) Uani 1 1 d . . . . .
C23 C 0.1119(2) 0.4363(3) 0.29087(14) 0.0360(11) Uani 1 1 d . . . . .
H23 H 0.0742 0.4444 0.2733 0.043 Uiso 1 1 calc R U . . .
C24 C 0.1190(2) 0.4288(3) 0.33813(14) 0.0347(11) Uani 1 1 d . . . . .
H24 H 0.0862 0.4329 0.3524 0.042 Uiso 1 1 calc R U . . .
C25 C 0.1722(2) 0.4156(3) 0.36558(14) 0.0347(12) Uani 1 1 d . . . . .
C26 C 0.21865(19) 0.4119(3) 0.34279(13) 0.0287(10) Uani 1 1 d . . . . .
H26 H 0.2555 0.4007 0.3613 0.034 Uiso 1 1 calc R U . . .
C27 C 0.1781(2) 0.4006(3) 0.41845(14) 0.0398(12) Uani 1 1 d . . . . .
C28 C 0.2405(2) 0.4049(4) 0.44399(14) 0.0543(15) Uani 1 1 d . . . . .
H28A H 0.2631 0.3576 0.4313 0.081 Uiso 1 1 calc R U . . .
H28B H 0.2421 0.3931 0.4772 0.081 Uiso 1 1 calc R U . . .
H28C H 0.2563 0.4667 0.4399 0.081 Uiso 1 1 calc R U . . .
C29 C 0.1441(2) 0.4764(4) 0.43851(15) 0.0592(17) Uani 1 1 d . . . . .
H29A H 0.1040 0.4753 0.4222 0.089 Uiso 1 1 calc R U . . .
H29B H 0.1609 0.5374 0.4344 0.089 Uiso 1 1 calc R U . . .
H29C H 0.1457 0.4647 0.4717 0.089 Uiso 1 1 calc R U . . .
C30 C 0.1533(2) 0.3044(4) 0.42611(16) 0.0598(16) Uani 1 1 d . . . . .
H30A H 0.1746 0.2564 0.4126 0.090 Uiso 1 1 calc R U . . .
H30B H 0.1127 0.3023 0.4111 0.090 Uiso 1 1 calc R U . . .
H30C H 0.1567 0.2930 0.4595 0.090 Uiso 1 1 calc R U . . .
C31 C 0.18976(18) 0.4156(3) 0.18855(13) 0.0258(10) Uani 1 1 d . . . . .
C32 C 0.14583(19) 0.4292(3) 0.21567(14) 0.0300(11) Uani 1 1 d . . . . .
C33 C 0.0886(2) 0.4353(4) 0.19206(14) 0.0431(13) Uani 1 1 d . . . . .
H33 H 0.0599 0.4515 0.2093 0.052 Uiso 1 1 calc R U . . .
C34 C 0.0721(2) 0.4191(4) 0.14532(15) 0.0473(14) Uani 1 1 d . . . . .
H34 H 0.0327 0.4246 0.1313 0.057 Uiso 1 1 calc R U . . .
C35 C 0.1120(2) 0.3946(4) 0.11808(14) 0.0383(12) Uani 1 1 d . . . . .
C36 C 0.16927(18) 0.3941(3) 0.14068(13) 0.0283(10) Uani 1 1 d . . . . .
H36 H 0.1972 0.3779 0.1227 0.034 Uiso 1 1 calc R U . . .
C37 C 0.0939(2) 0.3701(4) 0.06618(15) 0.0497(14) Uani 1 1 d . . . . .
C38 C 0.1266(4) 0.2812(7) 0.0560(3) 0.068(3) Uiso 0.609(9) 1 d . . P B 1
H38A H 0.1184 0.2305 0.0761 0.101 Uiso 0.609(9) 1 calc R U P B 1
H38B H 0.1680 0.2938 0.0620 0.101 Uiso 0.609(9) 1 calc R U P B 1
H38C H 0.1140 0.2632 0.0234 0.101 Uiso 0.609(9) 1 calc R U P B 1
C39 C 0.0306(4) 0.3459(8) 0.0536(3) 0.062(3) Uiso 0.609(9) 1 d . . P B 1
H39A H 0.0220 0.2950 0.0735 0.093 Uiso 0.609(9) 1 calc R U P B 1
H39B H 0.0212 0.3265 0.0210 0.093 Uiso 0.609(9) 1 calc R U P B 1
H39C H 0.0076 0.4006 0.0583 0.093 Uiso 0.609(9) 1 calc R U P B 1
C40 C 0.1098(5) 0.4482(9) 0.0379(4) 0.086(4) Uiso 0.609(9) 1 d . . P B 1
H40A H 0.0988 0.4329 0.0049 0.130 Uiso 0.609(9) 1 calc R U P B 1
H40B H 0.1514 0.4584 0.0458 0.130 Uiso 0.609(9) 1 calc R U P B 1
H40C H 0.0897 0.5048 0.0445 0.130 Uiso 0.609(9) 1 calc R U P B 1
C38' C 0.1442(7) 0.3619(12) 0.0407(5) 0.070(5) Uiso 0.391(9) 1 d . . P B 2
H38D H 0.1716 0.4123 0.0506 0.106 Uiso 0.391(9) 1 calc R U P B 2
H38E H 0.1299 0.3663 0.0071 0.106 Uiso 0.391(9) 1 calc R U P B 2
H38F H 0.1633 0.3018 0.0480 0.106 Uiso 0.391(9) 1 calc R U P B 2
C39' C 0.0594(11) 0.2829(18) 0.0614(7) 0.116(8) Uiso 0.391(9) 1 d . . P B 2
H39D H 0.0493 0.2656 0.0285 0.175 Uiso 0.391(9) 1 calc R U P B 2
H39E H 0.0242 0.2927 0.0738 0.175 Uiso 0.391(9) 1 calc R U P B 2
H39F H 0.0820 0.2328 0.0788 0.175 Uiso 0.391(9) 1 calc R U P B 2
C40' C 0.0592(8) 0.4577(13) 0.0409(5) 0.086(6) Uiso 0.391(9) 1 d . . P B 2
H40D H 0.0841 0.5126 0.0447 0.129 Uiso 0.391(9) 1 calc R U P B 2
H40E H 0.0254 0.4697 0.0548 0.129 Uiso 0.391(9) 1 calc R U P B 2
H40F H 0.0468 0.4442 0.0077 0.129 Uiso 0.391(9) 1 calc R U P B 2
O41 O 0.16454(12) 0.1822(2) 0.24982(9) 0.0331(7) Uani 1 1 d . . . . .
C42 C 0.1202(2) 0.1815(4) 0.20713(15) 0.0468(13) Uani 1 1 d . . . . .
H42A H 0.1151 0.1186 0.1932 0.056 Uiso 0.297(17) 1 calc R U P C 1
H42B H 0.1294 0.2261 0.1838 0.056 Uiso 0.297(17) 1 calc R U P C 1
H42C H 0.1229 0.2393 0.1892 0.056 Uiso 0.703(17) 1 calc R U P C 2
H42D H 0.1264 0.1278 0.1875 0.056 Uiso 0.703(17) 1 calc R U P C 2
C43 C 0.0632(5) 0.2144(10) 0.2276(4) 0.004(4) Uiso 0.297(17) 1 d . . P C 1
H43A H 0.0518 0.2778 0.2162 0.004 Uiso 0.297(17) 1 calc R U P C 1
H43B H 0.0309 0.1718 0.2159 0.004 Uiso 0.297(17) 1 calc R U P C 1
C44 C 0.0704(6) 0.2144(15) 0.2605(5) 0.031(5) Uiso 0.297(17) 1 d . . P C 1
H44A H 0.0415 0.1731 0.2705 0.037 Uiso 0.297(17) 1 calc R U P C 1
H44B H 0.0629 0.2781 0.2707 0.037 Uiso 0.297(17) 1 calc R U P C 1
C43' C 0.0642(5) 0.1752(13) 0.2193(4) 0.096(4) Uiso 0.703(17) 1 d . . P C 2
H43C H 0.0431 0.1206 0.2040 0.115 Uiso 0.703(17) 1 calc R U P C 2
H43D H 0.0416 0.2319 0.2093 0.115 Uiso 0.703(17) 1 calc R U P C 2
C44' C 0.0740(3) 0.1647(8) 0.2724(3) 0.051(2) Uiso 0.703(17) 1 d . . P C 2
H44C H 0.0503 0.2103 0.2858 0.062 Uiso 0.703(17) 1 calc R U P C 2
H44D H 0.0634 0.1013 0.2809 0.062 Uiso 0.703(17) 1 calc R U P C 2
C45 C 0.13532(19) 0.1820(4) 0.28981(15) 0.0441(13) Uani 1 1 d . . . . .
H45A H 0.1519 0.2278 0.3138 0.053 Uiso 0.297(17) 1 calc R U P C 1
H45B H 0.1347 0.1195 0.3040 0.053 Uiso 0.297(17) 1 calc R U P C 1
H45C H 0.1515 0.1326 0.3121 0.053 Uiso 0.703(17) 1 calc R U P C 2
H45D H 0.1407 0.2427 0.3060 0.053 Uiso 0.703(17) 1 calc R U P C 2
O51 O 0.26409(14) 0.1736(2) 0.20495(10) 0.0394(8) Uani 1 1 d . . . . .
C52 C 0.2342(2) 0.1606(4) 0.15763(15) 0.0492(14) Uani 1 1 d . . . . .
H52A H 0.1990 0.1991 0.1506 0.059 Uiso 0.50(3) 1 calc R U P D 1
H52B H 0.2241 0.0945 0.1510 0.059 Uiso 0.50(3) 1 calc R U P D 1
H52C H 0.2107 0.1033 0.1564 0.059 Uiso 0.50(3) 1 calc R U P D 2
H52D H 0.2074 0.2134 0.1493 0.059 Uiso 0.50(3) 1 calc R U P D 2
C53 C 0.2811(6) 0.1948(14) 0.1302(4) 0.040(4) Uiso 0.50(3) 1 d . . P D 1
H53A H 0.2786 0.1576 0.1014 0.048 Uiso 0.50(3) 1 calc R U P D 1
H53B H 0.2738 0.2607 0.1211 0.048 Uiso 0.50(3) 1 calc R U P D 1
C53' C 0.2680(7) 0.1538(18) 0.1246(4) 0.062(5) Uiso 0.50(3) 1 d . . P D 2
H53C H 0.2546 0.1959 0.0981 0.074 Uiso 0.50(3) 1 calc R U P D 2
H53D H 0.2693 0.0892 0.1131 0.074 Uiso 0.50(3) 1 calc R U P D 2
C54 C 0.3317(3) 0.1871(5) 0.1548(2) 0.082(2) Uani 1 1 d . . . . .
H54A H 0.3555 0.2414 0.1498 0.099 Uiso 0.50(3) 1 calc R U P D 1
H54B H 0.3506 0.1300 0.1461 0.099 Uiso 0.50(3) 1 calc R U P D 1
H54C H 0.3625 0.1448 0.1489 0.099 Uiso 0.50(3) 1 calc R U P D 2
H54D H 0.3409 0.2513 0.1464 0.099 Uiso 0.50(3) 1 calc R U P D 2
C55 C 0.3254(2) 0.1821(4) 0.20441(18) 0.0540(15) Uani 1 1 d . . . . .
H55A H 0.3465 0.1277 0.2198 0.065 Uiso 1 1 calc R U . . .
H55B H 0.3412 0.2391 0.2211 0.065 Uiso 1 1 calc R U . . .
O61 O 0.28144(13) 0.1762(2) 0.30755(9) 0.0378(8) Uani 1 1 d . . . . .
C62 C 0.3446(2) 0.1774(4) 0.31751(17) 0.0542(14) Uani 1 1 d . . . . .
H62A H 0.3606 0.2265 0.2999 0.065 Uiso 0.365(15) 1 calc R U P E 1
H62B H 0.3613 0.1163 0.3118 0.065 Uiso 0.365(15) 1 calc R U P E 1
H62C H 0.3597 0.1334 0.2967 0.065 Uiso 0.635(15) 1 calc R U P E 2
H62D H 0.3588 0.2406 0.3122 0.065 Uiso 0.635(15) 1 calc R U P E 2
C63 C 0.3532(7) 0.2029(14) 0.3760(5) 0.045(5) Uiso 0.365(15) 1 d . . P E 1
H63A H 0.3758 0.1526 0.3939 0.054 Uiso 0.365(15) 1 calc R U P E 1
H63B H 0.3755 0.2612 0.3822 0.054 Uiso 0.365(15) 1 calc R U P E 1
C64 C 0.3199(5) 0.2095(10) 0.3863(3) 0.019(3) Uiso 0.365(15) 1 d . . P E 1
H64A H 0.3153 0.2761 0.3935 0.022 Uiso 0.365(15) 1 calc R U P E 1
H64B H 0.3231 0.1745 0.4157 0.022 Uiso 0.365(15) 1 calc R U P E 1
C63' C 0.3637(4) 0.1510(9) 0.3648(3) 0.054(3) Uiso 0.635(15) 1 d . . P E 2
H63C H 0.3947 0.1930 0.3800 0.065 Uiso 0.635(15) 1 calc R U P E 2
H63D H 0.3787 0.0865 0.3666 0.065 Uiso 0.635(15) 1 calc R U P E 2
C64' C 0.3119(5) 0.1576(12) 0.3889(4) 0.087(4) Uiso 0.635(15) 1 d . . P E 2
H64C H 0.3066 0.0986 0.4051 0.104 Uiso 0.635(15) 1 calc R U P E 2
H64D H 0.3171 0.2088 0.4119 0.104 Uiso 0.635(15) 1 calc R U P E 2
C65 C 0.2624(2) 0.1758(4) 0.35175(14) 0.0497(14) Uani 1 1 d . . . . .
H65A H 0.2506 0.1128 0.3599 0.060 Uiso 0.365(15) 1 calc R U P E 1
H65B H 0.2302 0.2198 0.3518 0.060 Uiso 0.365(15) 1 calc R U P E 1
H65C H 0.2329 0.1270 0.3517 0.060 Uiso 0.635(15) 1 calc R U P E 2
H65D H 0.2451 0.2367 0.3569 0.060 Uiso 0.635(15) 1 calc R U P E 2
Li1A Li 0.7675(4) 0.1473(5) 0.2527(2) 0.0391(18) Uani 1 1 d . . . . .
Li2A Li 0.7330(4) 0.4636(5) 0.2517(2) 0.0385(18) Uani 1 1 d . . . . .
B1A B 0.7569(2) 0.3108(4) 0.22246(14) 0.0249(11) Uani 1 1 d . . . . .
B2A B 0.7763(2) 0.3114(3) 0.27874(15) 0.0252(11) Uani 1 1 d . . . . .
C1A C 0.69059(18) 0.3142(3) 0.20262(12) 0.0263(10) Uani 1 1 d . . . . .
C2A C 0.65066(18) 0.3067(3) 0.23393(13) 0.0276(10) Uani 1 1 d . . . . .
C3A C 0.5918(2) 0.3023(3) 0.21502(14) 0.0362(12) Uani 1 1 d . . . . .
H3A H 0.5657 0.2939 0.2356 0.043 Uiso 1 1 calc R U . . .
C4A C 0.56989(19) 0.3096(3) 0.16845(14) 0.0370(12) Uani 1 1 d . . . . .
H4A H 0.5295 0.3060 0.1578 0.044 Uiso 1 1 calc R U . . .
C5A C 0.6058(2) 0.3220(3) 0.13675(13) 0.0337(11) Uani 1 1 d . . . . .
C6A C 0.66382(19) 0.3247(3) 0.15484(13) 0.0305(11) Uani 1 1 d . . . . .
H6A H 0.6887 0.3346 0.1334 0.037 Uiso 1 1 calc R U . . .
C7A C 0.5807(2) 0.3344(4) 0.08506(14) 0.0425(13) Uani 1 1 d . . . . .
C8A C 0.5568(3) 0.4309(5) 0.07737(17) 0.0670(18) Uani 1 1 d . . . . .
H8A1 H 0.5273 0.4405 0.0963 0.100 Uiso 1 1 calc R U . . .
H8A2 H 0.5398 0.4391 0.0445 0.100 Uiso 1 1 calc R U . . .
H8A3 H 0.5878 0.4763 0.0864 0.100 Uiso 1 1 calc R U . . .
C9A C 0.6243(3) 0.3173(5) 0.05441(15) 0.087(2) Uani 1 1 d . . . . .
H9A1 H 0.6393 0.2537 0.0593 0.130 Uiso 1 1 calc R U . . .
H9A2 H 0.6560 0.3618 0.0623 0.130 Uiso 1 1 calc R U . . .
H9A3 H 0.6060 0.3253 0.0218 0.130 Uiso 1 1 calc R U . . .
C10A C 0.5315(3) 0.2645(5) 0.07051(17) 0.088(2) Uani 1 1 d . . . . .
H10D H 0.5465 0.2010 0.0754 0.132 Uiso 1 1 calc R U . . .
H10E H 0.5148 0.2733 0.0376 0.132 Uiso 1 1 calc R U . . .
H10F H 0.5018 0.2746 0.0892 0.132 Uiso 1 1 calc R U . . .
C11A C 0.72687(17) 0.3214(3) 0.30759(12) 0.0222(9) Uani 1 1 d . . . . .
C12A C 0.66871(18) 0.3081(3) 0.28524(12) 0.0246(10) Uani 1 1 d . . . . .
C13A C 0.6262(2) 0.3039(3) 0.31303(13) 0.0377(12) Uani 1 1 d . . . . .
H13A H 0.5879 0.2890 0.2986 0.045 Uiso 1 1 calc R U . . .
C14A C 0.6377(2) 0.3203(4) 0.35974(13) 0.0410(13) Uani 1 1 d . . . . .
H14A H 0.6077 0.3148 0.3769 0.049 Uiso 1 1 calc R U . . .
C15A C 0.6927(2) 0.3449(3) 0.38273(13) 0.0320(11) Uani 1 1 d . . . . .
C16A C 0.73510(18) 0.3438(3) 0.35629(12) 0.0251(10) Uani 1 1 d . . . . .
H16A H 0.7730 0.3590 0.3715 0.030 Uiso 1 1 calc R U . . .
C17A C 0.7046(2) 0.3702(4) 0.43463(13) 0.0453(14) Uani 1 1 d . . . . .
C18A C 0.7509(5) 0.4435(9) 0.4458(3) 0.056(3) Uiso 0.539(9) 1 d . . P F 1
H18G H 0.7854 0.4229 0.4347 0.084 Uiso 0.539(9) 1 calc R U P F 1
H18H H 0.7602 0.4532 0.4795 0.084 Uiso 0.539(9) 1 calc R U P F 1
H18I H 0.7371 0.5020 0.4304 0.084 Uiso 0.539(9) 1 calc R U P F 1
C19A C 0.6508(4) 0.4022(8) 0.4511(3) 0.057(3) Uiso 0.539(9) 1 d . . P F 1
H19G H 0.6604 0.4182 0.4842 0.086 Uiso 0.539(9) 1 calc R U P F 1
H19H H 0.6223 0.3520 0.4466 0.086 Uiso 0.539(9) 1 calc R U P F 1
H19I H 0.6350 0.4569 0.4333 0.086 Uiso 0.539(9) 1 calc R U P F 1
C20A C 0.7260(5) 0.2791(8) 0.4620(3) 0.062(3) Uiso 0.539(9) 1 d . . P F 1
H20G H 0.7608 0.2566 0.4520 0.093 Uiso 0.539(9) 1 calc R U P F 1
H20H H 0.6960 0.2315 0.4556 0.093 Uiso 0.539(9) 1 calc R U P F 1
H20I H 0.7346 0.2925 0.4954 0.093 Uiso 0.539(9) 1 calc R U P F 1
C18" C 0.7675(5) 0.3853(9) 0.4555(3) 0.047(3) Uiso 0.461(9) 1 d . . P F 2
H18J H 0.7713 0.4017 0.4884 0.070 Uiso 0.461(9) 1 calc R U P F 2
H18K H 0.7828 0.4358 0.4390 0.070 Uiso 0.461(9) 1 calc R U P F 2
H18L H 0.7890 0.3280 0.4527 0.070 Uiso 0.461(9) 1 calc R U P F 2
C19" C 0.6736(5) 0.4647(9) 0.4386(4) 0.057(3) Uiso 0.461(9) 1 d . . P F 2
H19J H 0.6799 0.4841 0.4712 0.086 Uiso 0.461(9) 1 calc R U P F 2
H19K H 0.6323 0.4574 0.4268 0.086 Uiso 0.461(9) 1 calc R U P F 2
H19L H 0.6891 0.5120 0.4203 0.086 Uiso 0.461(9) 1 calc R U P F 2
C20" C 0.6796(6) 0.2972(10) 0.4620(4) 0.068(4) Uiso 0.461(9) 1 d . . P F 2
H20J H 0.6871 0.3142 0.4949 0.102 Uiso 0.461(9) 1 calc R U P F 2
H20K H 0.6973 0.2368 0.4581 0.102 Uiso 0.461(9) 1 calc R U P F 2
H20L H 0.6380 0.2931 0.4507 0.102 Uiso 0.461(9) 1 calc R U P F 2
C21A C 0.80805(18) 0.3063(3) 0.19427(12) 0.0258(10) Uani 1 1 d . . . . .
C22A C 0.86571(19) 0.3148(3) 0.21841(13) 0.0294(10) Uani 1 1 d . . . . .
C23A C 0.9100(2) 0.3177(4) 0.19216(14) 0.0461(14) Uani 1 1 d . . . . .
H23A H 0.9486 0.3253 0.2080 0.055 Uiso 1 1 calc R U . . .
C24A C 0.8994(2) 0.3097(4) 0.14448(15) 0.0493(15) Uani 1 1 d . . . . .
H24A H 0.9306 0.3129 0.1284 0.059 Uiso 1 1 calc R U . . .
C25A C 0.8448(2) 0.2975(3) 0.11978(14) 0.0373(12) Uani 1 1 d . . . . .
C26A C 0.8006(2) 0.2947(3) 0.14478(12) 0.0303(11) Uani 1 1 d . . . . .
H26A H 0.7627 0.2845 0.1280 0.036 Uiso 1 1 calc R U . . .
C27A C 0.8353(2) 0.2860(4) 0.06650(14) 0.0478(14) Uani 1 1 d . . . . .
C28A C 0.7728(2) 0.2703(4) 0.04480(14) 0.0573(16) Uani 1 1 d . . . . .
H28D H 0.7691 0.2639 0.0111 0.086 Uiso 1 1 calc R U . . .
H28E H 0.7499 0.3234 0.0517 0.086 Uiso 1 1 calc R U . . .
H28F H 0.7591 0.2134 0.0576 0.086 Uiso 1 1 calc R U . . .
C29A C 0.8705(3) 0.2033(5) 0.05495(17) 0.080(2) Uani 1 1 d . . . . .
H29D H 0.8651 0.1961 0.0211 0.120 Uiso 1 1 calc R U . . .
H29E H 0.8578 0.1466 0.0686 0.120 Uiso 1 1 calc R U . . .
H29F H 0.9113 0.2140 0.0677 0.120 Uiso 1 1 calc R U . . .
C30A C 0.8558(3) 0.3754(5) 0.04551(15) 0.076(2) Uani 1 1 d . . . . .
H30D H 0.8503 0.3690 0.0117 0.114 Uiso 1 1 calc R U . . .
H30E H 0.8966 0.3855 0.0583 0.114 Uiso 1 1 calc R U . . .
H30F H 0.8335 0.4286 0.0532 0.114 Uiso 1 1 calc R U . . .
C31A C 0.84175(18) 0.3036(3) 0.29998(12) 0.0246(10) Uani 1 1 d . . . . .
C32A C 0.88303(18) 0.3130(3) 0.26994(13) 0.0281(10) Uani 1 1 d . . . . .
C33A C 0.9413(2) 0.3152(4) 0.29032(14) 0.0387(12) Uani 1 1 d . . . . .
H33A H 0.9685 0.3250 0.2708 0.046 Uiso 1 1 calc R U . . .
C34A C 0.9611(2) 0.3038(4) 0.33712(15) 0.0437(13) Uani 1 1 d . . . . .
H34A H 1.0012 0.3082 0.3492 0.052 Uiso 1 1 calc R U . . .
C35A C 0.92326(19) 0.2858(3) 0.36699(14) 0.0346(11) Uani 1 1 d . . . . .
C36A C 0.86555(19) 0.2865(3) 0.34772(13) 0.0300(11) Uani 1 1 d . . . . .
H36A H 0.8394 0.2746 0.3679 0.036 Uiso 1 1 calc R U . . .
C37A C 0.9469(2) 0.2676(4) 0.41883(14) 0.0439(13) Uani 1 1 d . . . . .
C38A C 0.9904(2) 0.1882(4) 0.42326(16) 0.0653(17) Uani 1 1 d . . . . .
H38G H 1.0211 0.2044 0.4065 0.098 Uiso 1 1 calc R U . . .
H38H H 0.9712 0.1312 0.4100 0.098 Uiso 1 1 calc R U . . .
H38I H 1.0069 0.1779 0.4561 0.098 Uiso 1 1 calc R U . . .
C39A C 0.9770(3) 0.3560(4) 0.44034(17) 0.0713(18) Uani 1 1 d . . . . .
H39G H 1.0078 0.3728 0.4238 0.107 Uiso 1 1 calc R U . . .
H39H H 0.9933 0.3447 0.4732 0.107 Uiso 1 1 calc R U . . .
H39I H 0.9491 0.4070 0.4378 0.107 Uiso 1 1 calc R U . . .
C40A C 0.8998(2) 0.2423(5) 0.44535(15) 0.083(2) Uani 1 1 d . . . . .
H40G H 0.9168 0.2310 0.4780 0.125 Uiso 1 1 calc R U . . .
H40H H 0.8800 0.1860 0.4319 0.125 Uiso 1 1 calc R U . . .
H40I H 0.8722 0.2937 0.4432 0.125 Uiso 1 1 calc R U . . .
O41A O 0.83547(12) 0.0555(2) 0.24362(9) 0.0332(7) Uani 1 1 d . . . . .
C42A C 0.88658(19) 0.0537(4) 0.28013(15) 0.0417(12) Uani 1 1 d . . . . .
H42E H 0.8905 -0.0079 0.2955 0.050 Uiso 0.593(19) 1 calc R U P G 1
H42F H 0.8836 0.1017 0.3038 0.050 Uiso 0.593(19) 1 calc R U P G 1
H42G H 0.8824 0.0090 0.3050 0.050 Uiso 0.407(19) 1 calc R U P G 2
H42H H 0.8954 0.1162 0.2939 0.050 Uiso 0.407(19) 1 calc R U P G 2
C43A C 0.9375(5) 0.0726(13) 0.2585(3) 0.069(3) Uiso 0.593(19) 1 d . . P G 1
H43E H 0.9552 0.1330 0.2693 0.082 Uiso 0.593(19) 1 calc R U P G 1
H43F H 0.9666 0.0230 0.2665 0.082 Uiso 0.593(19) 1 calc R U P G 1
C44A C 0.9155(4) 0.0748(11) 0.2079(3) 0.057(3) Uiso 0.593(19) 1 d . . P G 1
H44E H 0.9237 0.1362 0.1952 0.068 Uiso 0.593(19) 1 calc R U P G 1
H44F H 0.9349 0.0264 0.1924 0.068 Uiso 0.593(19) 1 calc R U P G 1
C43" C 0.9340(5) 0.0208(13) 0.2522(4) 0.039(4) Uiso 0.407(19) 1 d . . P G 2
H43G H 0.9691 0.0585 0.2624 0.047 Uiso 0.407(19) 1 calc R U P G 2
H43H H 0.9438 -0.0448 0.2604 0.047 Uiso 0.407(19) 1 calc R U P G 2
C44" C 0.9216(6) 0.0260(14) 0.2142(4) 0.042(4) Uiso 0.407(19) 1 d . . P G 2
H44G H 0.9271 -0.0351 0.2000 0.050 Uiso 0.407(19) 1 calc R U P G 2
H44H H 0.9467 0.0717 0.2025 0.050 Uiso 0.407(19) 1 calc R U P G 2
C45A C 0.8540(2) 0.0584(4) 0.19869(15) 0.0453(13) Uani 1 1 d . . . . .
H45E H 0.8451 -0.0013 0.1821 0.054 Uiso 0.593(19) 1 calc R U P G 1
H45F H 0.8339 0.1090 0.1792 0.054 Uiso 0.593(19) 1 calc R U P G 1
H45G H 0.8508 0.1218 0.1853 0.054 Uiso 0.407(19) 1 calc R U P G 2
H45H H 0.8319 0.0144 0.1762 0.054 Uiso 0.407(19) 1 calc R U P G 2
O51A O 0.75250(14) 0.0622(2) 0.30686(10) 0.0418(8) Uani 1 1 d . . . . .
C52A C 0.7959(2) 0.0626(4) 0.34886(15) 0.0529(14) Uani 1 1 d . . . . .
H52E H 0.8266 0.1076 0.3457 0.063 Uiso 0.536(19) 1 calc R U P H 1
H52F H 0.8134 0.0000 0.3542 0.063 Uiso 0.536(19) 1 calc R U P H 1
H52G H 0.8122 0.1256 0.3555 0.063 Uiso 0.464(19) 1 calc R U P H 2
H52H H 0.8274 0.0186 0.3464 0.063 Uiso 0.464(19) 1 calc R U P H 2
C53A C 0.7687(6) 0.0891(14) 0.3888(4) 0.072(4) Uiso 0.536(19) 1 d . . P H 1
H53E H 0.7805 0.1525 0.3999 0.087 Uiso 0.536(19) 1 calc R U P H 1
H53F H 0.7794 0.0447 0.4149 0.087 Uiso 0.536(19) 1 calc R U P H 1
C54A C 0.7027(5) 0.0851(11) 0.3689(3) 0.051(3) Uiso 0.536(19) 1 d . . P H 1
H54E H 0.6840 0.0381 0.3858 0.061 Uiso 0.536(19) 1 calc R U P H 1
H54F H 0.6848 0.1464 0.3722 0.061 Uiso 0.536(19) 1 calc R U P H 1
C53" C 0.7617(5) 0.0305(11) 0.3873(3) 0.041(4) Uiso 0.464(19) 1 d . . P H 2
H53G H 0.7685 -0.0367 0.3935 0.050 Uiso 0.464(19) 1 calc R U P H 2
H53H H 0.7763 0.0647 0.4165 0.050 Uiso 0.464(19) 1 calc R U P H 2
C54" C 0.7178(7) 0.0424(13) 0.3773(4) 0.053(4) Uiso 0.464(19) 1 d . . P H 2
H54G H 0.7073 0.0970 0.3946 0.064 Uiso 0.464(19) 1 calc R U P H 2
H54H H 0.6969 -0.0121 0.3864 0.064 Uiso 0.464(19) 1 calc R U P H 2
C55A C 0.6966(2) 0.0608(4) 0.32155(18) 0.0590(16) Uani 1 1 d . . . . .
H55E H 0.6702 0.1053 0.3024 0.071 Uiso 0.536(19) 1 calc R U P H 1
H55F H 0.6796 -0.0021 0.3166 0.071 Uiso 0.536(19) 1 calc R U P H 1
H55G H 0.6717 0.0099 0.3064 0.071 Uiso 0.464(19) 1 calc R U P H 2
H55H H 0.6762 0.1210 0.3154 0.071 Uiso 0.464(19) 1 calc R U P H 2
O61A O 0.71247(13) 0.0628(2) 0.20549(9) 0.0381(8) Uani 1 1 d . . . . .
C62A C 0.6523(2) 0.0546(4) 0.21062(18) 0.0529(14) Uani 1 1 d . . . . .
H62E H 0.6466 -0.0037 0.2271 0.063 Uiso 1 1 calc R U . . .
H62F H 0.6417 0.1076 0.2289 0.063 Uiso 1 1 calc R U . . .
C63A C 0.6163(3) 0.0544(6) 0.1644(2) 0.087(2) Uani 1 1 d . . . . .
H63E H 0.5894 0.0009 0.1610 0.105 Uiso 1 1 calc R U . . .
H63F H 0.5935 0.1125 0.1592 0.105 Uiso 1 1 calc R U . . .
C64A C 0.6537(3) 0.0473(6) 0.13190(18) 0.089(2) Uani 1 1 d . . . . .
H64E H 0.6400 0.0878 0.1047 0.107 Uiso 1 1 calc R U . . .
H64F H 0.6549 -0.0177 0.1209 0.107 Uiso 1 1 calc R U . . .
C65A C 0.7132(2) 0.0779(4) 0.15671(15) 0.0503(14) Uani 1 1 d . . . . .
H65E H 0.7435 0.0400 0.1466 0.060 Uiso 1 1 calc R U . . .
H65F H 0.7200 0.1443 0.1505 0.060 Uiso 1 1 calc R U . . .
C71 C 0.9726(3) 0.6197(5) 0.1555(2) 0.0656(17) Uani 1 1 d . . . . .
C72 C 0.9492(3) 0.5533(5) 0.1794(3) 0.082(2) Uani 1 1 d . . . . .
H72 H 0.9235 0.5089 0.1628 0.099 Uiso 1 1 calc R U . . .
C73 C 0.9623(3) 0.5489(5) 0.2288(3) 0.0693(18) Uani 1 1 d . . . . .
H73 H 0.9463 0.5008 0.2446 0.083 Uiso 1 1 calc R U . . .
C74 C 0.9978(3) 0.6137(6) 0.2535(3) 0.087(2) Uani 1 1 d . . . . .
H74 H 1.0056 0.6120 0.2865 0.105 Uiso 1 1 calc R U . . .
C75 C 1.0225(2) 0.6819(5) 0.2300(2) 0.0674(17) Uani 1 1 d . . . . .
H75 H 1.0480 0.7263 0.2467 0.081 Uiso 1 1 calc R U . . .
C76 C 1.0092(3) 0.6846(5) 0.1814(2) 0.0706(18) Uani 1 1 d . . . . .
H76 H 1.0257 0.7321 0.1655 0.085 Uiso 1 1 calc R U . . .
C77 C 0.9604(3) 0.6227(6) 0.1036(2) 0.097(2) Uani 1 1 d . . . . .
H77A H 0.9232 0.5932 0.0918 0.145 Uiso 1 1 calc R U . . .
H77B H 0.9907 0.5894 0.0917 0.145 Uiso 1 1 calc R U . . .
H77C H 0.9593 0.6876 0.0931 0.145 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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O41 Li1 O51 87.0(3) . .
O41 Li1 O61 83.6(3) . .
O51 Li1 O61 82.5(3) . .
O41 Li1 B1 143.9(4) . .
O51 Li1 B1 128.4(4) . .
O61 Li1 B1 105.2(4) . .
O41 Li1 B2 139.8(5) . .
O51 Li1 B2 102.2(3) . .
O61 Li1 B2 136.0(4) . .
B1 Li1 B2 38.73(19) . .
O41 Li1 C21 108.0(3) . .
O51 Li1 C21 164.5(4) . .
O61 Li1 C21 102.8(3) . .
B1 Li1 C21 36.22(17) . .
B2 Li1 C21 63.8(2) . .
O41 Li1 Li2 52.5(3) . 2_545
O51 Li1 Li2 51.0(2) . 2_545
O61 Li1 Li2 49.1(2) . 2_545
B1 Li1 Li2 153.2(5) . 2_545
B2 Li1 Li2 153.0(3) . 2_545
C21 Li1 Li2 142.4(3) . 2_545
O41 Li1 C31 105.9(4) . .
O51 Li1 C31 104.0(3) . .
O61 Li1 C31 168.5(4) . .
B1 Li1 C31 63.3(2) . .
B2 Li1 C31 33.92(17) . .
C21 Li1 C31 68.5(2) . .
Li2 Li1 C31 142.2(4) 2_545 .
O61 Li2 O51 89.4(3) 2 2
O61 Li2 O41 88.3(3) 2 2
O51 Li2 O41 85.9(3) 2 2
O61 Li2 B1 141.7(4) 2 .
O51 Li2 B1 110.2(3) 2 .
O41 Li2 B1 124.5(4) 2 .
O61 Li2 B2 107.1(3) 2 .
O51 Li2 B2 141.5(4) 2 .
O41 Li2 B2 127.9(4) 2 .
B1 Li2 B2 38.63(18) . .
O61 Li2 Li1 57.7(3) 2 2
O51 Li2 Li1 51.8(2) 2 2
O41 Li2 Li1 50.3(3) 2 2
B1 Li2 Li1 158.3(4) . 2
B2 Li2 Li1 163.0(3) . 2
C21 B1 C1 128.4(3) . .
C21 B1 B2 115.3(4) . .
C1 B1 B2 116.3(3) . .
C21 B1 Li1 78.7(3) . .
C1 B1 Li1 114.5(4) . .
B2 B1 Li1 74.3(3) . .
C21 B1 Li2 99.5(3) . .
C1 B1 Li2 95.3(3) . .
B2 B1 Li2 73.8(3) . .
Li1 B1 Li2 143.6(4) . .
C31 B2 C11 125.2(3) . .
C31 B2 B1 117.3(3) . .
C11 B2 B1 117.5(4) . .
C31 B2 Li2 104.7(3) . .
C11 B2 Li2 96.2(3) . .
B1 B2 Li2 67.6(3) . .
C31 B2 Li1 81.6(3) . .
C11 B2 Li1 119.7(3) . .
B1 B2 Li1 66.9(3) . .
Li2 B2 Li1 131.3(3) . .
C6 C1 C2 115.0(4) . .
C6 C1 B1 125.6(3) . .
C2 C1 B1 119.4(3) . .
C3 C2 C1 118.0(4) . .
C3 C2 C12 119.0(3) . .
C1 C2 C12 122.9(4) . .
C4 C3 C2 123.9(4) . .
C4 C3 H3 118.1 . .
C2 C3 H3 118.1 . .
C3 C4 C5 120.5(5) . .
C3 C4 H4 119.8 . .
C5 C4 H4 119.8 . .
C6 C5 C4 116.3(4) . .
C6 C5 C7 124.7(4) . .
C4 C5 C7 119.0(4) . .
C5 C6 C1 125.9(4) . .
C5 C6 H6 117.0 . .
C1 C6 H6 117.0 . .
C9 C7 C8 110.2(5) . .
C9 C7 C10 108.2(4) . .
C8 C7 C10 108.0(5) . .
C9 C7 C5 112.7(4) . .
C8 C7 C5 109.4(4) . .
C10 C7 C5 108.3(4) . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C7 C9 H9A 109.5 . .
C7 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C7 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C7 C10 H10A 109.5 . .
C7 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C7 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C16 C11 C12 115.9(3) . .
C16 C11 B2 125.2(4) . .
C12 C11 B2 118.9(3) . .
C13 C12 C11 117.5(3) . .
C13 C12 C2 118.8(4) . .
C11 C12 C2 123.7(3) . .
C14 C13 C12 122.8(5) . .
C14 C13 H13 118.6 . .
C12 C13 H13 118.6 . .
C13 C14 C15 120.7(4) . .
C13 C14 H14 119.6 . .
C15 C14 H14 119.6 . .
C16 C15 C14 117.3(4) . .
C16 C15 C17 121.1(4) . .
C14 C15 C17 121.5(4) . .
C15 C16 C11 125.4(4) . .
C15 C16 H16 117.3 . .
C11 C16 H16 117.3 . .
C20 C17 C18 109.2(11) . .
C20 C17 C19 110.2(10) . .
C18 C17 C19 109.7(11) . .
C20 C17 C15 107.2(8) . .
C18' C17 C15 112.2(4) . .
C18 C17 C15 114.1(7) . .
C19 C17 C15 106.4(7) . .
C18' C17 C20' 109.4(6) . .
C15 C17 C20' 107.8(4) . .
C18' C17 C19' 109.9(5) . .
C15 C17 C19' 113.8(5) . .
C20' C17 C19' 103.3(5) . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C17 C19 H19A 109.5 . .
C17 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C17 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C17 C20 H20A 109.5 . .
C17 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C17 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C17 C18' H18D 109.5 . .
C17 C18' H18E 109.5 . .
H18D C18' H18E 109.5 . .
C17 C18' H18F 109.5 . .
H18D C18' H18F 109.5 . .
H18E C18' H18F 109.5 . .
C17 C19' H19D 109.5 . .
C17 C19' H19E 109.5 . .
H19D C19' H19E 109.5 . .
C17 C19' H19F 109.5 . .
H19D C19' H19F 109.5 . .
H19E C19' H19F 109.5 . .
C17 C20' H20D 109.5 . .
C17 C20' H20E 109.5 . .
H20D C20' H20E 109.5 . .
C17 C20' H20F 109.5 . .
H20D C20' H20F 109.5 . .
H20E C20' H20F 109.5 . .
C26 C21 C22 114.8(3) . .
C26 C21 B1 124.7(4) . .
C22 C21 B1 120.5(3) . .
C26 C21 Li1 115.4(3) . .
C22 C21 Li1 91.3(3) . .
B1 C21 Li1 65.1(3) . .
C23 C22 C21 118.6(4) . .
C23 C22 C32 118.5(4) . .
C21 C22 C32 122.7(3) . .
C24 C23 C22 122.6(5) . .
C24 C23 H23 118.7 . .
C22 C23 H23 118.7 . .
C23 C24 C25 121.8(4) . .
C23 C24 H24 119.1 . .
C25 C24 H24 119.1 . .
C24 C25 C26 116.4(4) . .
C24 C25 C27 120.4(4) . .
C26 C25 C27 123.1(4) . .
C25 C26 C21 125.5(4) . .
C25 C26 H26 117.2 . .
C21 C26 H26 117.2 . .
C28 C27 C29 108.2(4) . .
C28 C27 C30 109.1(4) . .
C29 C27 C30 109.8(4) . .
C28 C27 C25 112.5(3) . .
C29 C27 C25 109.3(4) . .
C30 C27 C25 107.9(4) . .
C27 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C27 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C27 C29 H29A 109.5 . .
C27 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C27 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C27 C30 H30A 109.5 . .
C27 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C27 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C36 C31 C32 115.1(4) . .
C36 C31 B2 125.4(3) . .
C32 C31 B2 119.4(3) . .
C36 C31 Li1 118.8(3) . .
C32 C31 Li1 88.3(3) . .
B2 C31 Li1 64.4(3) . .
C33 C32 C31 117.9(4) . .
C33 C32 C22 119.4(4) . .
C31 C32 C22 122.6(4) . .
C34 C33 C32 123.3(4) . .
C34 C33 H33 118.4 . .
C32 C33 H33 118.4 . .
C33 C34 C35 121.3(5) . .
C33 C34 H34 119.4 . .
C35 C34 H34 119.4 . .
C34 C35 C36 115.7(4) . .
C34 C35 C37 122.0(4) . .
C36 C35 C37 122.3(4) . .
C35 C36 C31 125.9(4) . .
C35 C36 H36 117.1 . .
C31 C36 H36 117.1 . .
C40 C37 C39 112.5(7) . .
C39' C37 C38' 110.8(11) . .
C40 C37 C35 108.9(6) . .
C39' C37 C35 109.3(9) . .
C39 C37 C35 111.8(4) . .
C38' C37 C35 113.7(7) . .
C40 C37 C38 109.0(6) . .
C39 C37 C38 105.8(7) . .
C35 C37 C38 108.7(5) . .
C39' C37 C40' 113.1(12) . .
C38' C37 C40' 102.3(9) . .
C35 C37 C40' 107.4(7) . .
C37 C38 H38A 109.5 . .
C37 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C37 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C37 C39 H39A 109.5 . .
C37 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C37 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C37 C40 H40A 109.5 . .
C37 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C37 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
C37 C38' H38D 109.5 . .
C37 C38' H38E 109.5 . .
H38D C38' H38E 109.5 . .
C37 C38' H38F 109.5 . .
H38D C38' H38F 109.5 . .
H38E C38' H38F 109.5 . .
C37 C39' H39D 109.5 . .
C37 C39' H39E 109.5 . .
H39D C39' H39E 109.5 . .
C37 C39' H39F 109.5 . .
H39D C39' H39F 109.5 . .
H39E C39' H39F 109.5 . .
C37 C40' H40D 109.5 . .
C37 C40' H40E 109.5 . .
H40D C40' H40E 109.5 . .
C37 C40' H40F 109.5 . .
H40D C40' H40F 109.5 . .
H40E C40' H40F 109.5 . .
C45 O41 C42 108.0(3) . .
C45 O41 Li1 120.0(3) . .
C42 O41 Li1 114.9(3) . .
C45 O41 Li2 115.0(3) . 2_545
C42 O41 Li2 119.6(3) . 2_545
Li1 O41 Li2 77.2(3) . 2_545
C43' C42 O41 109.4(6) . .
O41 C42 C43 101.0(5) . .
O41 C42 H42A 111.6 . .
C43 C42 H42A 111.6 . .
O41 C42 H42B 111.6 . .
C43 C42 H42B 111.6 . .
H42A C42 H42B 109.4 . .
C43' C42 H42C 109.8 . .
O41 C42 H42C 109.8 . .
C43' C42 H42D 109.8 . .
O41 C42 H42D 109.8 . .
H42C C42 H42D 108.2 . .
C44 C43 C42 111.7(14) . .
C44 C43 H43A 109.3 . .
C42 C43 H43A 109.3 . .
C44 C43 H43B 109.3 . .
C42 C43 H43B 109.3 . .
H43A C43 H43B 107.9 . .
C43 C44 C45 119.4(13) . .
C43 C44 H44A 107.5 . .
C45 C44 H44A 107.5 . .
C43 C44 H44B 107.5 . .
C45 C44 H44B 107.5 . .
H44A C44 H44B 107.0 . .
C42 C43' C44' 106.7(9) . .
C42 C43' H43C 110.4 . .
C44' C43' H43C 110.4 . .
C42 C43' H43D 110.4 . .
C44' C43' H43D 110.4 . .
H43C C43' H43D 108.6 . .
C45 C44' C43' 106.6(7) . .
C45 C44' H44C 110.4 . .
C43' C44' H44C 110.4 . .
C45 C44' H44D 110.4 . .
C43' C44' H44D 110.4 . .
H44C C44' H44D 108.6 . .
C44' C45 O41 107.9(4) . .
O41 C45 C44 96.6(6) . .
O41 C45 H45A 112.4 . .
C44 C45 H45A 112.4 . .
O41 C45 H45B 112.4 . .
C44 C45 H45B 112.4 . .
H45A C45 H45B 110.0 . .
C44' C45 H45C 110.1 . .
O41 C45 H45C 110.1 . .
C44' C45 H45D 110.1 . .
O41 C45 H45D 110.1 . .
H45C C45 H45D 108.4 . .
C52 O51 C55 108.0(3) . .
C52 O51 Li2 116.3(4) . 2_545
C55 O51 Li2 119.3(4) . 2_545
C52 O51 Li1 120.0(4) . .
C55 O51 Li1 113.8(4) . .
Li2 O51 Li1 77.3(3) 2_545 .
C53' C52 O51 116.1(8) . .
O51 C52 C53 100.6(7) . .
O51 C52 H52A 111.6 . .
C53 C52 H52A 111.6 . .
O51 C52 H52B 111.6 . .
C53 C52 H52B 111.6 . .
H52A C52 H52B 109.4 . .
C53' C52 H52C 108.3 . .
O51 C52 H52C 108.3 . .
C53' C52 H52D 108.3 . .
O51 C52 H52D 108.3 . .
H52C C52 H52D 107.4 . .
C54 C53 C52 111.2(8) . .
C54 C53 H53A 109.4 . .
C52 C53 H53A 109.4 . .
C54 C53 H53B 109.4 . .
C52 C53 H53B 109.4 . .
H53A C53 H53B 108.0 . .
C52 C53' C54 101.3(10) . .
C52 C53' H53C 111.5 . .
C54 C53' H53C 111.5 . .
C52 C53' H53D 111.5 . .
C54 C53' H53D 111.5 . .
H53C C53' H53D 109.3 . .
C53 C54 C55 107.4(6) . .
C55 C54 C53' 104.9(5) . .
C53 C54 H54A 110.2 . .
C55 C54 H54A 110.2 . .
C53 C54 H54B 110.2 . .
C55 C54 H54B 110.2 . .
H54A C54 H54B 108.5 . .
C55 C54 H54C 110.8 . .
C53' C54 H54C 110.8 . .
C55 C54 H54D 110.8 . .
C53' C54 H54D 110.8 . .
H54C C54 H54D 108.8 . .
O51 C55 C54 107.2(5) . .
O51 C55 H55A 110.3 . .
C54 C55 H55A 110.3 . .
O51 C55 H55B 110.3 . .
C54 C55 H55B 110.3 . .
H55A C55 H55B 108.5 . .
C65 O61 C62 107.4(3) . .
C65 O61 Li2 116.5(3) . 2_545
C62 O61 Li2 120.3(4) . 2_545
C65 O61 Li1 118.1(3) . .
C62 O61 Li1 118.4(3) . .
Li2 O61 Li1 73.3(3) 2_545 .
C63' C62 O61 108.3(5) . .
O61 C62 C63 97.1(6) . .
O61 C62 H62A 112.3 . .
C63 C62 H62A 112.3 . .
O61 C62 H62B 112.3 . .
C63 C62 H62B 112.3 . .
H62A C62 H62B 109.9 . .
C63' C62 H62C 110.0 . .
O61 C62 H62C 110.0 . .
C63' C62 H62D 110.0 . .
O61 C62 H62D 110.0 . .
H62C C62 H62D 108.4 . .
C64 C63 C62 114.1(14) . .
C64 C63 H63A 108.7 . .
C62 C63 H63A 108.7 . .
C64 C63 H63B 108.7 . .
C62 C63 H63B 108.7 . .
H63A C63 H63B 107.6 . .
C63 C64 C65 116.7(13) . .
C63 C64 H64A 108.1 . .
C65 C64 H64A 108.1 . .
C63 C64 H64B 108.1 . .
C65 C64 H64B 108.1 . .
H64A C64 H64B 107.3 . .
C62 C63' C64' 107.3(8) . .
C62 C63' H63C 110.3 . .
C64' C63' H63C 110.3 . .
C62 C63' H63D 110.3 . .
C64' C63' H63D 110.3 . .
H63C C63' H63D 108.5 . .
C65 C64' C63' 105.5(7) . .
C65 C64' H64C 110.6 . .
C63' C64' H64C 110.6 . .
C65 C64' H64D 110.6 . .
C63' C64' H64D 110.6 . .
H64C C64' H64D 108.8 . .
O61 C65 C64' 108.9(5) . .
O61 C65 C64 101.0(5) . .
O61 C65 H65A 111.6 . .
C64 C65 H65A 111.6 . .
O61 C65 H65B 111.6 . .
C64 C65 H65B 111.6 . .
H65A C65 H65B 109.4 . .
O61 C65 H65C 109.9 . .
C64' C65 H65C 109.9 . .
O61 C65 H65D 109.9 . .
C64' C65 H65D 109.9 . .
H65C C65 H65D 108.3 . .
O51A Li1A O61A 89.4(3) . .
O51A Li1A O41A 88.5(3) . .
O61A Li1A O41A 87.1(3) . .
O51A Li1A B2A 109.9(3) . .
O61A Li1A B2A 139.4(4) . .
O41A Li1A B2A 127.2(4) . .
O51A Li1A B1A 143.0(4) . .
O61A Li1A B1A 107.4(3) . .
O41A Li1A B1A 124.2(3) . .
B2A Li1A B1A 38.11(19) . .
O51A Li1A Li2A 56.8(3) . 2_645
O61A Li1A Li2A 52.7(3) . 2_645
O41A Li1A Li2A 51.2(3) . 2_645
B2A Li1A Li2A 165.1(4) . 2_645
B1A Li1A Li2A 156.8(4) . 2_645
O41A Li2A O61A 86.1(3) 2_655 2_655
O41A Li2A O51A 83.6(3) 2_655 2_655
O61A Li2A O51A 82.5(3) 2_655 2_655
O41A Li2A B1A 144.0(4) 2_655 .
O61A Li2A B1A 129.7(4) 2_655 .
O51A Li2A B1A 102.3(3) 2_655 .
O41A Li2A B2A 143.7(4) 2_655 .
O61A Li2A B2A 103.3(3) 2_655 .
O51A Li2A B2A 132.0(3) 2_655 .
B1A Li2A B2A 38.44(19) . .
O41A Li2A C11A 108.1(3) 2_655 .
O61A Li2A C11A 104.3(3) 2_655 .
O51A Li2A C11A 166.6(3) 2_655 .
B1A Li2A C11A 64.5(2) . .
B2A Li2A C11A 35.65(16) . .
O41A Li2A Li1A 51.9(3) 2_655 2_655
O61A Li2A Li1A 50.6(3) 2_655 2_655
O51A Li2A Li1A 49.3(2) 2_655 2_655
B1A Li2A Li1A 150.8(4) . 2_655
B2A Li2A Li1A 153.3(4) . 2_655
C11A Li2A Li1A 143.5(3) . 2_655
O41A Li2A C1A 108.8(3) 2_655 .
O61A Li2A C1A 165.0(4) 2_655 .
O51A Li2A C1A 100.8(3) 2_655 .
B1A Li2A C1A 35.29(18) . .
B2A Li2A C1A 63.6(2) . .
C11A Li2A C1A 69.7(2) . .
Li1A Li2A C1A 141.1(4) 2_655 .
C1A B1A C21A 128.0(3) . .
C1A B1A B2A 116.6(3) . .
C21A B1A B2A 115.4(4) . .
C1A B1A Li2A 79.7(3) . .
C21A B1A Li2A 117.7(3) . .
B2A B1A Li2A 71.4(3) . .
C1A B1A Li1A 100.8(3) . .
C21A B1A Li1A 96.3(3) . .
B2A B1A Li1A 69.9(3) . .
Li2A B1A Li1A 136.6(3) . .
C31A B2A C11A 125.1(3) . .
C31A B2A B1A 118.2(3) . .
C11A B2A B1A 116.6(4) . .
C31A B2A Li1A 94.2(3) . .
C11A B2A Li1A 103.0(3) . .
B1A B2A Li1A 72.0(3) . .
C31A B2A Li2A 120.7(4) . .
C11A B2A Li2A 77.7(3) . .
B1A B2A Li2A 70.1(3) . .
Li1A B2A Li2A 137.4(3) . .
C6A C1A C2A 114.0(4) . .
C6A C1A B1A 126.4(3) . .
C2A C1A B1A 119.6(3) . .
C6A C1A Li2A 119.6(3) . .
C2A C1A Li2A 86.7(3) . .
B1A C1A Li2A 65.0(3) . .
C3A C2A C1A 118.4(4) . .
C3A C2A C12A 118.5(3) . .
C1A C2A C12A 123.1(4) . .
C4A C3A C2A 123.5(4) . .
C4A C3A H3A 118.2 . .
C2A C3A H3A 118.2 . .
C3A C4A C5A 120.9(4) . .
C3A C4A H4A 119.5 . .
C5A C4A H4A 119.5 . .
C6A C5A C4A 116.1(4) . .
C6A C5A C7A 123.4(4) . .
C4A C5A C7A 120.4(4) . .
C5A C6A C1A 126.8(4) . .
C5A C6A H6A 116.6 . .
C1A C6A H6A 116.6 . .
C8A C7A C9A 110.0(4) . .
C8A C7A C5A 108.8(4) . .
C9A C7A C5A 112.8(4) . .
C8A C7A C10A 108.6(5) . .
C9A C7A C10A 107.2(5) . .
C5A C7A C10A 109.4(4) . .
C7A C8A H8A1 109.5 . .
C7A C8A H8A2 109.5 . .
H8A1 C8A H8A2 109.5 . .
C7A C8A H8A3 109.5 . .
H8A1 C8A H8A3 109.5 . .
H8A2 C8A H8A3 109.5 . .
C7A C9A H9A1 109.5 . .
C7A C9A H9A2 109.5 . .
H9A1 C9A H9A2 109.5 . .
C7A C9A H9A3 109.5 . .
H9A1 C9A H9A3 109.5 . .
H9A2 C9A H9A3 109.5 . .
C7A C10A H10D 109.5 . .
C7A C10A H10E 109.5 . .
H10D C10A H10E 109.5 . .
C7A C10A H10F 109.5 . .
H10D C10A H10F 109.5 . .
H10E C10A H10F 109.5 . .
C12A C11A C16A 115.1(3) . .
C12A C11A B2A 119.6(3) . .
C16A C11A B2A 125.2(4) . .
C12A C11A Li2A 88.9(3) . .
C16A C11A Li2A 115.4(3) . .
B2A C11A Li2A 66.7(3) . .
C13A C12A C11A 118.3(3) . .
C13A C12A C2A 118.9(4) . .
C11A C12A C2A 122.5(3) . .
C14A C13A C12A 122.8(4) . .
C14A C13A H13A 118.6 . .
C12A C13A H13A 118.6 . .
C13A C14A C15A 121.4(4) . .
C13A C14A H14A 119.3 . .
C15A C14A H14A 119.3 . .
C16A C15A C14A 116.0(4) . .
C16A C15A C17A 122.8(4) . .
C14A C15A C17A 121.2(4) . .
C15A C16A C11A 125.6(4) . .
C15A C16A H16A 117.2 . .
C11A C16A H16A 117.2 . .
C20" C17A C18" 109.9(8) . .
C18A C17A C19A 109.8(7) . .
C20" C17A C15A 110.1(6) . .
C18A C17A C15A 111.7(4) . .
C18" C17A C15A 114.7(5) . .
C19A C17A C15A 112.2(5) . .
C20" C17A C19" 109.1(7) . .
C18" C17A C19" 106.6(8) . .
C15A C17A C19" 106.2(5) . .
C18A C17A C20A 108.7(7) . .
C19A C17A C20A 107.5(6) . .
C15A C17A C20A 106.9(5) . .
C17A C18A H18G 109.5 . .
C17A C18A H18H 109.5 . .
H18G C18A H18H 109.5 . .
C17A C18A H18I 109.5 . .
H18G C18A H18I 109.5 . .
H18H C18A H18I 109.5 . .
C17A C19A H19G 109.5 . .
C17A C19A H19H 109.5 . .
H19G C19A H19H 109.5 . .
C17A C19A H19I 109.5 . .
H19G C19A H19I 109.5 . .
H19H C19A H19I 109.5 . .
C17A C20A H20G 109.5 . .
C17A C20A H20H 109.5 . .
H20G C20A H20H 109.5 . .
C17A C20A H20I 109.5 . .
H20G C20A H20I 109.5 . .
H20H C20A H20I 109.5 . .
C17A C18" H18J 109.5 . .
C17A C18" H18K 109.5 . .
H18J C18" H18K 109.5 . .
C17A C18" H18L 109.5 . .
H18J C18" H18L 109.5 . .
H18K C18" H18L 109.5 . .
C17A C19" H19J 109.5 . .
C17A C19" H19K 109.5 . .
H19J C19" H19K 109.5 . .
C17A C19" H19L 109.5 . .
H19J C19" H19L 109.5 . .
H19K C19" H19L 109.5 . .
C17A C20" H20J 109.5 . .
C17A C20" H20K 109.5 . .
H20J C20" H20K 109.5 . .
C17A C20" H20L 109.5 . .
H20J C20" H20L 109.5 . .
H20K C20" H20L 109.5 . .
C22A C21A C26A 115.9(3) . .
C22A C21A B1A 119.6(3) . .
C26A C21A B1A 124.6(4) . .
C23A C22A C21A 118.3(4) . .
C23A C22A C32A 117.5(4) . .
C21A C22A C32A 124.0(3) . .
C24A C23A C22A 122.4(5) . .
C24A C23A H23A 118.8 . .
C22A C23A H23A 118.8 . .
C25A C24A C23A 121.5(4) . .
C25A C24A H24A 119.3 . .
C23A C24A H24A 119.3 . .
C24A C25A C26A 117.1(4) . .
C24A C25A C27A 119.4(4) . .
C26A C25A C27A 123.4(5) . .
C25A C26A C21A 124.6(4) . .
C25A C26A H26A 117.7 . .
C21A C26A H26A 117.7 . .
C28A C27A C29A 108.8(5) . .
C28A C27A C30A 108.2(5) . .
C29A C27A C30A 109.5(4) . .
C28A C27A C25A 112.6(4) . .
C29A C27A C25A 109.0(4) . .
C30A C27A C25A 108.5(4) . .
C27A C28A H28D 109.5 . .
C27A C28A H28E 109.5 . .
H28D C28A H28E 109.5 . .
C27A C28A H28F 109.5 . .
H28D C28A H28F 109.5 . .
H28E C28A H28F 109.5 . .
C27A C29A H29D 109.5 . .
C27A C29A H29E 109.5 . .
H29D C29A H29E 109.5 . .
C27A C29A H29F 109.5 . .
H29D C29A H29F 109.5 . .
H29E C29A H29F 109.5 . .
C27A C30A H30D 109.5 . .
C27A C30A H30E 109.5 . .
H30D C30A H30E 109.5 . .
C27A C30A H30F 109.5 . .
H30D C30A H30F 109.5 . .
H30E C30A H30F 109.5 . .
C36A C31A C32A 115.3(4) . .
C36A C31A B2A 125.6(3) . .
C32A C31A B2A 119.2(3) . .
C33A C32A C31A 118.1(3) . .
C33A C32A C22A 119.6(3) . .
C31A C32A C22A 122.2(4) . .
C34A C33A C32A 123.3(4) . .
C34A C33A H33A 118.3 . .
C32A C33A H33A 118.3 . .
C33A C34A C35A 120.7(5) . .
C33A C34A H34A 119.6 . .
C35A C34A H34A 119.6 . .
C36A C35A C34A 116.6(4) . .
C36A C35A C37A 123.7(4) . .
C34A C35A C37A 119.7(4) . .
C35A C36A C31A 125.6(4) . .
C35A C36A H36A 117.2 . .
C31A C36A H36A 117.2 . .
C40A C37A C38A 109.1(5) . .
C40A C37A C39A 108.5(5) . .
C38A C37A C39A 109.2(5) . .
C40A C37A C35A 112.4(4) . .
C38A C37A C35A 109.0(4) . .
C39A C37A C35A 108.6(4) . .
C37A C38A H38G 109.5 . .
C37A C38A H38H 109.5 . .
H38G C38A H38H 109.5 . .
C37A C38A H38I 109.5 . .
H38G C38A H38I 109.5 . .
H38H C38A H38I 109.5 . .
C37A C39A H39G 109.5 . .
C37A C39A H39H 109.5 . .
H39G C39A H39H 109.5 . .
C37A C39A H39I 109.5 . .
H39G C39A H39I 109.5 . .
H39H C39A H39I 109.5 . .
C37A C40A H40G 109.5 . .
C37A C40A H40H 109.5 . .
H40G C40A H40H 109.5 . .
C37A C40A H40I 109.5 . .
H40G C40A H40I 109.5 . .
H40H C40A H40I 109.5 . .
C42A O41A C45A 108.2(3) . .
C42A O41A Li2A 118.8(3) . 2_645
C45A O41A Li2A 116.1(3) . 2_645
C42A O41A Li1A 117.4(3) . .
C45A O41A Li1A 117.1(3) . .
Li2A O41A Li1A 76.9(3) 2_645 .
O41A C42A C43A 108.1(5) . .
O41A C42A C43" 101.4(5) . .
O41A C42A H42E 110.1 . .
C43A C42A H42E 110.1 . .
O41A C42A H42F 110.1 . .
C43A C42A H42F 110.1 . .
H42E C42A H42F 108.4 . .
O41A C42A H42G 111.5 . .
C43" C42A H42G 111.5 . .
O41A C42A H42H 111.5 . .
C43" C42A H42H 111.5 . .
H42G C42A H42H 109.3 . .
C44A C43A C42A 105.7(9) . .
C44A C43A H43E 110.6 . .
C42A C43A H43E 110.6 . .
C44A C43A H43F 110.6 . .
C42A C43A H43F 110.6 . .
H43E C43A H43F 108.7 . .
C45A C44A C43A 109.6(7) . .
C45A C44A H44E 109.7 . .
C43A C44A H44E 109.7 . .
C45A C44A H44F 109.7 . .
C43A C44A H44F 109.7 . .
H44E C44A H44F 108.2 . .
C44" C43" C42A 115.1(13) . .
C44" C43" H43G 108.5 . .
C42A C43" H43G 108.5 . .
C44" C43" H43H 108.5 . .
C42A C43" H43H 108.5 . .
H43G C43" H43H 107.5 . .
C43" C44" C45A 111.0(11) . .
C43" C44" H44G 109.4 . .
C45A C44" H44G 109.4 . .
C43" C44" H44H 109.4 . .
C45A C44" H44H 109.4 . .
H44G C44" H44H 108.0 . .
C44A C45A O41A 107.4(5) . .
O41A C45A C44" 100.7(5) . .
C44A C45A H45E 110.2 . .
O41A C45A H45E 110.2 . .
C44A C45A H45F 110.2 . .
O41A C45A H45F 110.2 . .
H45E C45A H45F 108.5 . .
O41A C45A H45G 111.6 . .
C44" C45A H45G 111.6 . .
O41A C45A H45H 111.6 . .
C44" C45A H45H 111.6 . .
H45G C45A H45H 109.4 . .
C52A O51A C55A 106.6(3) . .
C52A O51A Li1A 116.7(4) . .
C55A O51A Li1A 121.5(4) . .
C52A O51A Li2A 117.0(3) . 2_645
C55A O51A Li2A 118.7(4) . 2_645
Li1A O51A Li2A 73.9(3) . 2_645
O51A C52A C53A 109.1(6) . .
O51A C52A C53" 103.2(5) . .
O51A C52A H52E 109.9 . .
C53A C52A H52E 109.9 . .
O51A C52A H52F 109.9 . .
C53A C52A H52F 109.9 . .
H52E C52A H52F 108.3 . .
O51A C52A H52G 111.1 . .
C53" C52A H52G 111.1 . .
O51A C52A H52H 111.1 . .
C53" C52A H52H 111.1 . .
H52G C52A H52H 109.1 . .
C52A C53A C54A 104.4(8) . .
C52A C53A H53E 110.9 . .
C54A C53A H53E 110.9 . .
C52A C53A H53F 110.9 . .
C54A C53A H53F 110.9 . .
H53E C53A H53F 108.9 . .
C55A C54A C53A 106.6(8) . .
C55A C54A H54E 110.4 . .
C53A C54A H54E 110.4 . .
C55A C54A H54F 110.4 . .
C53A C54A H54F 110.4 . .
H54E C54A H54F 108.6 . .
C54" C53" C52A 111.9(11) . .
C54" C53" H53G 109.2 . .
C52A C53" H53G 109.2 . .
C54" C53" H53H 109.2 . .
C52A C53" H53H 109.2 . .
H53G C53" H53H 107.9 . .
C53" C54" C55A 114.2(10) . .
C53" C54" H54G 108.7 . .
C55A C54" H54G 108.7 . .
C53" C54" H54H 108.7 . .
C55A C54" H54H 108.7 . .
H54G C54" H54H 107.6 . .
C54A C55A O51A 110.7(6) . .
O51A C55A C54" 99.8(6) . .
C54A C55A H55E 109.5 . .
O51A C55A H55E 109.5 . .
C54A C55A H55F 109.5 . .
O51A C55A H55F 109.5 . .
H55E C55A H55F 108.1 . .
O51A C55A H55G 111.8 . .
C54" C55A H55G 111.8 . .
O51A C55A H55H 111.8 . .
C54" C55A H55H 111.8 . .
H55G C55A H55H 109.5 . .
C65A O61A C62A 107.8(4) . .
C65A O61A Li1A 116.3(3) . .
C62A O61A Li1A 118.3(3) . .
C65A O61A Li2A 123.6(3) . 2_645
C62A O61A Li2A 112.0(3) . 2_645
Li1A O61A Li2A 76.7(3) . 2_645
C63A C62A O61A 108.4(4) . .
C63A C62A H62E 110.0 . .
O61A C62A H62E 110.0 . .
C63A C62A H62F 110.0 . .
O61A C62A H62F 110.0 . .
H62E C62A H62F 108.4 . .
C64A C63A C62A 107.1(5) . .
C64A C63A H63E 110.3 . .
C62A C63A H63E 110.3 . .
C64A C63A H63F 110.3 . .
C62A C63A H63F 110.3 . .
H63E C63A H63F 108.6 . .
C63A C64A C65A 107.3(4) . .
C63A C64A H64E 110.3 . .
C65A C64A H64E 110.3 . .
C63A C64A H64F 110.3 . .
C65A C64A H64F 110.3 . .
H64E C64A H64F 108.5 . .
O61A C65A C64A 104.2(4) . .
O61A C65A H65E 110.9 . .
C64A C65A H65E 110.9 . .
O61A C65A H65F 110.9 . .
C64A C65A H65F 110.9 . .
H65E C65A H65F 108.9 . .
C72 C71 C76 117.5(6) . .
C72 C71 C77 121.6(7) . .
C76 C71 C77 120.9(6) . .
C71 C72 C73 121.4(7) . .
C71 C72 H72 119.3 . .
C73 C72 H72 119.3 . .
C74 C73 C72 120.2(7) . .
C74 C73 H73 119.9 . .
C72 C73 H73 119.9 . .
C73 C74 C75 119.4(7) . .
C73 C74 H74 120.3 . .
C75 C74 H74 120.3 . .
C74 C75 C76 119.4(7) . .
C74 C75 H75 120.3 . .
C76 C75 H75 120.3 . .
C71 C76 C75 122.0(6) . .
C71 C76 H76 119.0 . .
C75 C76 H76 119.0 . .
C71 C77 H77A 109.5 . .
C71 C77 H77B 109.5 . .
H77A C77 H77B 109.5 . .
C71 C77 H77C 109.5 . .
H77A C77 H77C 109.5 . .
H77B C77 H77C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Li1 O41 2.093(8) .
Li1 O51 2.137(8) .
Li1 O61 2.340(9) .
Li1 B1 2.413(9) .
Li1 B2 2.525(9) .
Li1 C21 2.608(9) .
Li1 Li2 2.653(11) 2_545
Li1 C31 2.769(9) .
Li2 O61 2.092(8) 2
Li2 O51 2.112(7) 2
Li2 O41 2.158(9) 2
Li2 B1 2.429(9) .
Li2 B2 2.524(9) .
Li2 Li1 2.653(11) 2
B1 C21 1.572(5) .
B1 C1 1.585(7) .
B1 B2 1.641(6) .
B2 C31 1.562(6) .
B2 C11 1.570(5) .
C1 C6 1.426(6) .
C1 C2 1.434(5) .
C2 C3 1.396(6) .
C2 C12 1.493(5) .
C3 C4 1.358(6) .
C3 H3 0.9500 .
C4 C5 1.397(5) .
C4 H4 0.9500 .
C5 C6 1.373(6) .
C5 C7 1.545(6) .
C6 H6 0.9500 .
C7 C9 1.514(6) .
C7 C8 1.516(8) .
C7 C10 1.538(8) .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 C16 1.421(5) .
C11 C12 1.434(6) .
C12 C13 1.416(5) .
C13 C14 1.379(6) .
C13 H13 0.9500 .
C14 C15 1.379(6) .
C14 H14 0.9500 .
C15 C16 1.372(5) .
C15 C17 1.545(6) .
C16 H16 0.9500 .
C17 C20 1.481(18) .
C17 C18' 1.494(10) .
C17 C18 1.498(18) .
C17 C19 1.539(16) .
C17 C20' 1.548(10) .
C17 C19' 1.551(8) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C18' H18D 0.9800 .
C18' H18E 0.9800 .
C18' H18F 0.9800 .
C19' H19D 0.9800 .
C19' H19E 0.9800 .
C19' H19F 0.9800 .
C20' H20D 0.9800 .
C20' H20E 0.9800 .
C20' H20F 0.9800 .
C21 C26 1.435(5) .
C21 C22 1.435(6) .
C22 C23 1.411(5) .
C22 C32 1.481(6) .
C23 C24 1.368(6) .
C23 H23 0.9500 .
C24 C25 1.375(6) .
C24 H24 0.9500 .
C25 C26 1.391(5) .
C25 C27 1.544(6) .
C26 H26 0.9500 .
C27 C28 1.527(7) .
C27 C29 1.536(7) .
C27 C30 1.536(7) .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 C36 1.429(6) .
C31 C32 1.437(5) .
C32 C33 1.404(6) .
C33 C34 1.372(6) .
C33 H33 0.9500 .
C34 C35 1.392(6) .
C34 H34 0.9500 .
C35 C36 1.393(6) .
C35 C37 1.541(6) .
C36 H36 0.9500 .
C37 C40 1.485(12) .
C37 C39' 1.49(2) .
C37 C39 1.515(11) .
C37 C38' 1.526(14) .
C37 C38 1.552(11) .
C37 C40' 1.606(19) .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C38' H38D 0.9800 .
C38' H38E 0.9800 .
C38' H38F 0.9800 .
C39' H39D 0.9800 .
C39' H39E 0.9800 .
C39' H39F 0.9800 .
C40' H40D 0.9800 .
C40' H40E 0.9800 .
C40' H40F 0.9800 .
O41 C45 1.469(4) .
O41 C42 1.474(5) .
O41 Li2 2.158(9) 2_545
C42 C43' 1.439(11) .
C42 C43 1.647(12) .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C42 H42C 0.9900 .
C42 H42D 0.9900 .
C43 C44 0.947(17) .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C44 C45 1.681(18) .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
C43' C44' 1.537(15) .
C43' H43C 0.9900 .
C43' H43D 0.9900 .
C44' C45 1.468(9) .
C44' H44C 0.9900 .
C44' H44D 0.9900 .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
C45 H45C 0.9900 .
C45 H45D 0.9900 .
O51 C52 1.446(6) .
O51 C55 1.462(6) .
O51 Li2 2.112(7) 2_545
C52 C53' 1.371(11) .
C52 C53 1.568(14) .
C52 H52A 0.9900 .
C52 H52B 0.9900 .
C52 H52C 0.9900 .
C52 H52D 0.9900 .
C53 C54 1.282(13) .
C53 H53A 0.9900 .
C53 H53B 0.9900 .
C53' C54 1.67(2) .
C53' H53C 0.9900 .
C53' H53D 0.9900 .
C54 C55 1.490(7) .
C54 H54A 0.9900 .
C54 H54B 0.9900 .
C54 H54C 0.9900 .
C54 H54D 0.9900 .
C55 H55A 0.9900 .
C55 H55B 0.9900 .
O61 C65 1.450(5) .
O61 C62 1.470(6) .
O61 Li2 2.092(8) 2_545
C62 C63' 1.427(9) .
C62 C63 1.727(15) .
C62 H62A 0.9900 .
C62 H62B 0.9900 .
C62 H62C 0.9900 .
C62 H62D 0.9900 .
C63 C64 0.900(16) .
C63 H63A 0.9900 .
C63 H63B 0.9900 .
C64 C65 1.611(13) .
C64 H64A 0.9900 .
C64 H64B 0.9900 .
C63' C64' 1.529(14) .
C63' H63C 0.9900 .
C63' H63D 0.9900 .
C64' C65 1.466(12) .
C64' H64C 0.9900 .
C64' H64D 0.9900 .
C65 H65A 0.9900 .
C65 H65B 0.9900 .
C65 H65C 0.9900 .
C65 H65D 0.9900 .
Li1A O51A 2.086(8) .
Li1A O61A 2.100(9) .
Li1A O41A 2.136(8) .
Li1A B2A 2.475(9) .
Li1A B1A 2.508(9) .
Li1A Li2A 2.643(11) 2_645
Li2A O41A 2.115(8) 2_655
Li2A O61A 2.160(8) 2_655
Li2A O51A 2.301(8) 2_655
Li2A B1A 2.461(9) .
Li2A B2A 2.481(9) .
Li2A C11A 2.639(8) .
Li2A Li1A 2.643(11) 2_655
Li2A C1A 2.673(9) .
B1A C1A 1.569(6) .
B1A C21A 1.592(6) .
B1A B2A 1.627(6) .
B2A C31A 1.562(7) .
B2A C11A 1.574(5) .
C1A C6A 1.432(6) .
C1A C2A 1.440(5) .
C2A C3A 1.402(6) .
C2A C12A 1.484(5) .
C3A C4A 1.369(6) .
C3A H3A 0.9500 .
C4A C5A 1.384(5) .
C4A H4A 0.9500 .
C5A C6A 1.378(6) .
C5A C7A 1.530(6) .
C6A H6A 0.9500 .
C7A C8A 1.498(7) .
C7A C9A 1.512(6) .
C7A C10A 1.537(8) .
C8A H8A1 0.9800 .
C8A H8A2 0.9800 .
C8A H8A3 0.9800 .
C9A H9A1 0.9800 .
C9A H9A2 0.9800 .
C9A H9A3 0.9800 .
C10A H10D 0.9800 .
C10A H10E 0.9800 .
C10A H10F 0.9800 .
C11A C12A 1.423(6) .
C11A C16A 1.440(5) .
C12A C13A 1.410(5) .
C13A C14A 1.365(6) .
C13A H13A 0.9500 .
C14A C15A 1.395(6) .
C14A H14A 0.9500 .
C15A C16A 1.379(5) .
C15A C17A 1.537(6) .
C16A H16A 0.9500 .
C17A C20" 1.508(13) .
C17A C18A 1.510(11) .
C17A C18" 1.515(12) .
C17A C19A 1.517(10) .
C17A C19" 1.558(13) .
C17A C20A 1.568(12) .
C18A H18G 0.9800 .
C18A H18H 0.9800 .
C18A H18I 0.9800 .
C19A H19G 0.9800 .
C19A H19H 0.9800 .
C19A H19I 0.9800 .
C20A H20G 0.9800 .
C20A H20H 0.9800 .
C20A H20I 0.9800 .
C18" H18J 0.9800 .
C18" H18K 0.9800 .
C18" H18L 0.9800 .
C19" H19J 0.9800 .
C19" H19K 0.9800 .
C19" H19L 0.9800 .
C20" H20J 0.9800 .
C20" H20K 0.9800 .
C20" H20L 0.9800 .
C21A C22A 1.420(6) .
C21A C26A 1.437(5) .
C22A C23A 1.414(5) .
C22A C32A 1.489(6) .
C23A C24A 1.377(6) .
C23A H23A 0.9500 .
C24A C25A 1.369(7) .
C24A H24A 0.9500 .
C25A C26A 1.386(5) .
C25A C27A 1.544(6) .
C26A H26A 0.9500 .
C27A C28A 1.514(7) .
C27A C29A 1.527(8) .
C27A C30A 1.542(7) .
C28A H28D 0.9800 .
C28A H28E 0.9800 .
C28A H28F 0.9800 .
C29A H29D 0.9800 .
C29A H29E 0.9800 .
C29A H29F 0.9800 .
C30A H30D 0.9800 .
C30A H30E 0.9800 .
C30A H30F 0.9800 .
C31A C36A 1.428(6) .
C31A C32A 1.440(5) .
C32A C33A 1.397(6) .
C33A C34A 1.373(6) .
C33A H33A 0.9500 .
C34A C35A 1.391(6) .
C34A H34A 0.9500 .
C35A C36A 1.377(6) .
C35A C37A 1.539(6) .
C36A H36A 0.9500 .
C37A C40A 1.519(6) .
C37A C38A 1.528(7) .
C37A C39A 1.533(7) .
C38A H38G 0.9800 .
C38A H38H 0.9800 .
C38A H38I 0.9800 .
C39A H39G 0.9800 .
C39A H39H 0.9800 .
C39A H39I 0.9800 .
C40A H40G 0.9800 .
C40A H40H 0.9800 .
C40A H40I 0.9800 .
O41A C42A 1.457(5) .
O41A C45A 1.465(4) .
O41A Li2A 2.115(8) 2_645
C42A C43A 1.490(10) .
C42A C43" 1.582(12) .
C42A H42E 0.9900 .
C42A H42F 0.9900 .
C42A H42G 0.9900 .
C42A H42H 0.9900 .
C43A C44A 1.476(15) .
C43A H43E 0.9900 .
C43A H43F 0.9900 .
C44A C45A 1.449(11) .
C44A H44E 0.9900 .
C44A H44F 0.9900 .
C43" C44" 1.100(17) .
C43" H43G 0.9900 .
C43" H43H 0.9900 .
C44" C45A 1.646(16) .
C44" H44G 0.9900 .
C44" H44H 0.9900 .
C45A H45E 0.9900 .
C45A H45F 0.9900 .
C45A H45G 0.9900 .
C45A H45H 0.9900 .
O51A C52A 1.447(6) .
O51A C55A 1.468(5) .
O51A Li2A 2.301(8) 2_645
C52A C53A 1.488(11) .
C52A C53" 1.574(11) .
C52A H52E 0.9900 .
C52A H52F 0.9900 .
C52A H52G 0.9900 .
C52A H52H 0.9900 .
C53A C54A 1.562(19) .
C53A H53E 0.9900 .
C53A H53F 0.9900 .
C54A C55A 1.413(10) .
C54A H54E 0.9900 .
C54A H54F 0.9900 .
C53" C54" 1.040(18) .
C53" H53G 0.9900 .
C53" H53H 0.9900 .
C54" C55A 1.639(15) .
C54" H54G 0.9900 .
C54" H54H 0.9900 .
C55A H55E 0.9900 .
C55A H55F 0.9900 .
C55A H55G 0.9900 .
C55A H55H 0.9900 .
O61A C65A 1.449(5) .
O61A C62A 1.467(5) .
O61A Li2A 2.160(8) 2_645
C62A C63A 1.458(8) .
C62A H62E 0.9900 .
C62A H62F 0.9900 .
C63A C64A 1.422(7) .
C63A H63E 0.9900 .
C63A H63F 0.9900 .
C64A C65A 1.525(8) .
C64A H64E 0.9900 .
C64A H64F 0.9900 .
C65A H65E 0.9900 .
C65A H65F 0.9900 .
C71 C72 1.362(8) .
C71 C76 1.396(8) .
C71 C77 1.497(9) .
C72 C73 1.423(9) .
C72 H72 0.9500 .
C73 C74 1.367(9) .
C73 H73 0.9500 .
C74 C75 1.389(9) .
C74 H74 0.9500 .
C75 C76 1.400(8) .
C75 H75 0.9500 .
C76 H76 0.9500 .
C77 H77A 0.9800 .
C77 H77B 0.9800 .
C77 H77C 0.9800 .
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
C21 B1 B2 C31 -2.5(6) .
C1 B1 B2 C31 176.5(4) .
Li1 B1 B2 C31 66.5(4) .
Li2 B1 B2 C31 -95.5(4) .
C21 B1 B2 C11 178.3(4) .
C1 B1 B2 C11 -2.7(6) .
Li1 B1 B2 C11 -112.7(4) .
Li2 B1 B2 C11 85.2(4) .
C21 B1 B2 Li2 93.1(4) .
C1 B1 B2 Li2 -87.9(4) .
Li1 B1 B2 Li2 162.1(3) .
C21 B1 B2 Li1 -69.0(4) .
C1 B1 B2 Li1 110.0(4) .
Li2 B1 B2 Li1 -162.1(3) .
C21 B1 C1 C6 -8.8(7) .
B2 B1 C1 C6 172.4(4) .
Li1 B1 C1 C6 -103.7(5) .
Li2 B1 C1 C6 97.9(5) .
C21 B1 C1 C2 171.6(4) .
B2 B1 C1 C2 -7.3(6) .
Li1 B1 C1 C2 76.7(5) .
Li2 B1 C1 C2 -81.8(4) .
C6 C1 C2 C3 7.4(6) .
B1 C1 C2 C3 -173.0(4) .
C6 C1 C2 C12 -169.5(4) .
B1 C1 C2 C12 10.2(6) .
C1 C2 C3 C4 -5.5(8) .
C12 C2 C3 C4 171.5(5) .
C2 C3 C4 C5 -0.4(9) .
C3 C4 C5 C6 3.9(8) .
C3 C4 C5 C7 -174.7(5) .
C4 C5 C6 C1 -1.5(8) .
C7 C5 C6 C1 177.0(5) .
C2 C1 C6 C5 -4.1(7) .
B1 C1 C6 C5 176.2(5) .
C6 C5 C7 C9 -0.9(8) .
C4 C5 C7 C9 177.6(5) .
C6 C5 C7 C8 -123.8(6) .
C4 C5 C7 C8 54.7(7) .
C6 C5 C7 C10 118.7(6) .
C4 C5 C7 C10 -62.7(6) .
C31 B2 C11 C16 12.5(7) .
B1 B2 C11 C16 -168.4(4) .
Li2 B2 C11 C16 -100.5(5) .
Li1 B2 C11 C16 113.9(5) .
C31 B2 C11 C12 -168.8(4) .
B1 B2 C11 C12 10.3(6) .
Li2 B2 C11 C12 78.2(4) .
Li1 B2 C11 C12 -67.4(5) .
C16 C11 C12 C13 -6.9(6) .
B2 C11 C12 C13 174.2(4) .
C16 C11 C12 C2 170.2(4) .
B2 C11 C12 C2 -8.6(7) .
C3 C2 C12 C13 -1.8(7) .
C1 C2 C12 C13 175.1(4) .
C3 C2 C12 C11 -178.9(4) .
C1 C2 C12 C11 -2.1(7) .
C11 C12 C13 C14 4.2(7) .
C2 C12 C13 C14 -173.1(5) .
C12 C13 C14 C15 0.3(8) .
C13 C14 C15 C16 -1.7(8) .
C13 C14 C15 C17 -179.8(5) .
C14 C15 C16 C11 -1.7(7) .
C17 C15 C16 C11 176.4(4) .
C12 C11 C16 C15 6.1(7) .
B2 C11 C16 C15 -175.2(4) .
C16 C15 C17 C20 -108.5(10) .
C14 C15 C17 C20 69.6(11) .
C16 C15 C17 C18' 47.5(8) .
C14 C15 C17 C18' -134.5(7) .
C16 C15 C17 C18 12.6(12) .
C14 C15 C17 C18 -169.3(11) .
C16 C15 C17 C19 133.6(9) .
C14 C15 C17 C19 -48.3(10) .
C16 C15 C17 C20' -73.1(6) .
C14 C15 C17 C20' 105.0(6) .
C16 C15 C17 C19' 173.1(6) .
C14 C15 C17 C19' -8.9(8) .
C1 B1 C21 C26 -7.7(7) .
B2 B1 C21 C26 171.2(4) .
Li1 B1 C21 C26 104.7(5) .
Li2 B1 C21 C26 -112.3(4) .
C1 B1 C21 C22 171.8(4) .
B2 B1 C21 C22 -9.4(6) .
Li1 B1 C21 C22 -75.8(4) .
Li2 B1 C21 C22 67.1(5) .
C1 B1 C21 Li1 -112.4(5) .
B2 B1 C21 Li1 66.5(4) .
Li2 B1 C21 Li1 143.0(4) .
C26 C21 C22 C23 4.9(6) .
B1 C21 C22 C23 -174.6(4) .
Li1 C21 C22 C23 123.8(4) .
C26 C21 C22 C32 -169.6(4) .
B1 C21 C22 C32 10.9(7) .
Li1 C21 C22 C32 -50.7(5) .
C21 C22 C23 C24 -2.3(7) .
C32 C22 C23 C24 172.4(4) .
C22 C23 C24 C25 -0.9(8) .
C23 C24 C25 C26 1.1(7) .
C23 C24 C25 C27 -175.7(4) .
C24 C25 C26 C21 2.0(7) .
C27 C25 C26 C21 178.8(4) .
C22 C21 C26 C25 -5.0(6) .
B1 C21 C26 C25 174.5(4) .
Li1 C21 C26 C25 -109.3(5) .
C24 C25 C27 C28 -169.6(5) .
C26 C25 C27 C28 13.8(7) .
C24 C25 C27 C29 -49.3(6) .
C26 C25 C27 C29 134.1(5) .
C24 C25 C27 C30 70.1(6) .
C26 C25 C27 C30 -106.5(5) .
C11 B2 C31 C36 12.3(7) .
B1 B2 C31 C36 -166.9(4) .
Li2 B2 C31 C36 121.1(4) .
Li1 B2 C31 C36 -108.3(4) .
C11 B2 C31 C32 -167.3(4) .
B1 B2 C31 C32 13.6(6) .
Li2 B2 C31 C32 -58.5(4) .
Li1 B2 C31 C32 72.1(4) .
C11 B2 C31 Li1 120.6(5) .
B1 B2 C31 Li1 -58.6(4) .
Li2 B2 C31 Li1 -130.6(3) .
C36 C31 C32 C33 -10.1(6) .
B2 C31 C32 C33 169.5(4) .
Li1 C31 C32 C33 -131.3(4) .
C36 C31 C32 C22 166.9(4) .
B2 C31 C32 C22 -13.5(6) .
Li1 C31 C32 C22 45.7(5) .
C23 C22 C32 C33 3.4(7) .
C21 C22 C32 C33 177.9(5) .
C23 C22 C32 C31 -173.5(4) .
C21 C22 C32 C31 1.0(7) .
C31 C32 C33 C34 7.2(8) .
C22 C32 C33 C34 -169.9(5) .
C32 C33 C34 C35 0.3(9) .
C33 C34 C35 C36 -4.2(8) .
C33 C34 C35 C37 176.1(5) .
C34 C35 C36 C31 0.4(7) .
C37 C35 C36 C31 -179.8(5) .
C32 C31 C36 C35 6.7(7) .
B2 C31 C36 C35 -172.8(4) .
Li1 C31 C36 C35 109.5(5) .
C34 C35 C37 C40 106.5(7) .
C36 C35 C37 C40 -73.2(8) .
C34 C35 C37 C39' -65.7(13) .
C36 C35 C37 C39' 114.5(12) .
C34 C35 C37 C39 -18.3(9) .
C36 C35 C37 C39 161.9(6) .
C34 C35 C37 C38' 169.9(8) .
C36 C35 C37 C38' -9.9(10) .
C34 C35 C37 C38 -134.8(6) .
C36 C35 C37 C38 45.5(7) .
C34 C35 C37 C40' 57.4(9) .
C36 C35 C37 C40' -122.3(8) .
C45 O41 C42 C43' -3.5(10) .
Li1 O41 C42 C43' -140.5(9) .
Li2 O41 C42 C43' 130.5(9) 2_545
C45 O41 C42 C43 17.3(7) .
Li1 O41 C42 C43 -119.6(6) .
Li2 O41 C42 C43 151.3(6) 2_545
C43' C42 C43 C44 105(3) .
O41 C42 C43 C44 -10.6(16) .
C42 C43 C44 C45 -1(2) .
O41 C42 C43' C44' -3.8(12) .
C43 C42 C43' C44' -74.1(18) .
C42 C43' C44' C45 9.7(12) .
C43' C44' C45 O41 -11.9(9) .
C43' C44' C45 C44 57.7(12) .
C42 O41 C45 C44' 9.8(7) .
Li1 O41 C45 C44' 144.2(6) .
Li2 O41 C45 C44' -126.6(6) 2_545
C42 O41 C45 C44 -16.6(8) .
Li1 O41 C45 C44 117.8(8) .
Li2 O41 C45 C44 -153.0(8) 2_545
C43 C44 C45 C44' -105(2) .
C43 C44 C45 O41 11(2) .
C55 O51 C52 C53' 3.6(13) .
Li2 O51 C52 C53' -133.7(12) 2_545
Li1 O51 C52 C53' 136.2(12) .
C55 O51 C52 C53 -17.6(8) .
Li2 O51 C52 C53 -154.9(7) 2_545
Li1 O51 C52 C53 115.0(7) .
C53' C52 C53 C54 -106(2) .
O51 C52 C53 C54 24.7(15) .
O51 C52 C53' C54 -11.6(16) .
C53 C52 C53' C54 44.6(17) .
C52 C53 C54 C55 -20.5(16) .
C52 C53 C54 C53' 66.2(18) .
C52 C53' C54 C53 -84(2) .
C52 C53' C54 C55 15.3(15) .
C52 O51 C55 C54 7.6(6) .
Li2 O51 C55 C54 143.4(4) 2_545
Li1 O51 C55 C54 -128.3(4) .
C53 C54 C55 O51 8.6(12) .
C53' C54 C55 O51 -13.8(10) .
C65 O61 C62 C63' 16.5(8) .
Li2 O61 C62 C63' -120.1(7) 2_545
Li1 O61 C62 C63' 153.5(6) .
C65 O61 C62 C63 -12.3(8) .
Li2 O61 C62 C63 -148.9(7) 2_545
Li1 O61 C62 C63 124.7(7) .
C63' C62 C63 C64 -115(2) .
O61 C62 C63 C64 -0.3(18) .
C62 C63 C64 C65 12(2) .
O61 C62 C63' C64' -14.8(10) .
C63 C62 C63' C64' 57.2(12) .
C62 C63' C64' C65 7.7(12) .
C62 O61 C65 C64' -11.4(9) .
Li2 O61 C65 C64' 127.0(9) 2_545
Li1 O61 C65 C64' -148.6(8) .
C62 O61 C65 C64 17.2(7) .
Li2 O61 C65 C64 155.7(6) 2_545
Li1 O61 C65 C64 -119.9(6) .
C63' C64' C65 O61 2.4(12) .
C63' C64' C65 C64 -75.7(13) .
C63 C64 C65 O61 -20.1(17) .
C63 C64 C65 C64' 89(2) .
C1A B1A B2A C31A 177.3(4) .
C21A B1A B2A C31A -2.4(6) .
Li2A B1A B2A C31A -115.0(4) .
Li1A B1A B2A C31A 85.0(4) .
C1A B1A B2A C11A -3.6(6) .
C21A B1A B2A C11A 176.7(4) .
Li2A B1A B2A C11A 64.2(4) .
Li1A B1A B2A C11A -95.8(4) .
C1A B1A B2A Li1A 92.2(4) .
C21A B1A B2A Li1A -87.5(4) .
Li2A B1A B2A Li1A 160.0(3) .
C1A B1A B2A Li2A -67.8(4) .
C21A B1A B2A Li2A 112.5(4) .
Li1A B1A B2A Li2A -160.0(3) .
C21A B1A C1A C6A -7.8(8) .
B2A B1A C1A C6A 172.5(4) .
Li2A B1A C1A C6A 109.4(5) .
Li1A B1A C1A C6A -114.7(5) .
C21A B1A C1A C2A 172.5(4) .
B2A B1A C1A C2A -7.1(6) .
Li2A B1A C1A C2A -70.2(4) .
Li1A B1A C1A C2A 65.6(4) .
C21A B1A C1A Li2A -117.3(5) .
B2A B1A C1A Li2A 63.1(4) .
Li1A B1A C1A Li2A 135.9(3) .
C6A C1A C2A C3A 5.4(6) .
B1A C1A C2A C3A -174.9(4) .
Li2A C1A C2A C3A 126.4(4) .
C6A C1A C2A C12A -171.6(4) .
B1A C1A C2A C12A 8.1(6) .
Li2A C1A C2A C12A -50.5(4) .
C1A C2A C3A C4A -3.5(7) .
C12A C2A C3A C4A 173.6(5) .
C2A C3A C4A C5A 0.0(8) .
C3A C4A C5A C6A 1.2(7) .
C3A C4A C5A C7A -177.2(5) .
C4A C5A C6A C1A 1.3(7) .
C7A C5A C6A C1A 179.7(5) .
C2A C1A C6A C5A -4.6(7) .
B1A C1A C6A C5A 175.7(5) .
Li2A C1A C6A C5A -105.0(5) .
C6A C5A C7A C8A -102.8(5) .
C4A C5A C7A C8A 75.5(6) .
C6A C5A C7A C9A 19.5(7) .
C4A C5A C7A C9A -162.2(5) .
C6A C5A C7A C10A 138.7(5) .
C4A C5A C7A C10A -43.0(7) .
C31A B2A C11A C12A -166.6(4) .
B1A B2A C11A C12A 14.3(6) .
Li1A B2A C11A C12A -61.9(5) .
Li2A B2A C11A C12A 74.3(4) .
C31A B2A C11A C16A 13.5(7) .
B1A B2A C11A C16A -165.6(4) .
Li1A B2A C11A C16A 118.2(4) .
Li2A B2A C11A C16A -105.5(4) .
C31A B2A C11A Li2A 119.0(5) .
B1A B2A C11A Li2A -60.1(4) .
Li1A B2A C11A Li2A -136.3(3) .
C16A C11A C12A C13A -9.3(6) .
B2A C11A C12A C13A 170.8(4) .
Li2A C11A C12A C13A -127.0(4) .
C16A C11A C12A C2A 165.3(4) .
B2A C11A C12A C2A -14.6(6) .
Li2A C11A C12A C2A 47.6(4) .
C3A C2A C12A C13A 0.7(7) .
C1A C2A C12A C13A 177.6(4) .
C3A C2A C12A C11A -173.8(4) .
C1A C2A C12A C11A 3.1(7) .
C11A C12A C13A C14A 6.0(7) .
C2A C12A C13A C14A -168.7(5) .
C12A C13A C14A C15A 1.8(8) .
C13A C14A C15A C16A -5.3(7) .
C13A C14A C15A C17A 175.5(5) .
C14A C15A C16A C11A 1.3(7) .
C17A C15A C16A C11A -179.6(4) .
C12A C11A C16A C15A 6.0(6) .
B2A C11A C16A C15A -174.1(4) .
Li2A C11A C16A C15A 107.4(5) .
C16A C15A C17A C20" -129.8(7) .
C14A C15A C17A C20" 49.3(8) .
C16A C15A C17A C18A 34.4(8) .
C14A C15A C17A C18A -146.6(7) .
C16A C15A C17A C18" -5.3(9) .
C14A C15A C17A C18" 173.8(7) .
C16A C15A C17A C19A 158.1(6) .
C14A C15A C17A C19A -22.8(8) .
C16A C15A C17A C19" 112.2(7) .
C14A C15A C17A C19" -68.7(7) .
C16A C15A C17A C20A -84.4(6) .
C14A C15A C17A C20A 94.7(7) .
C1A B1A C21A C22A 172.6(5) .
B2A B1A C21A C22A -7.7(6) .
Li2A B1A C21A C22A 73.7(5) .
Li1A B1A C21A C22A -78.4(4) .
C1A B1A C21A C26A -6.9(7) .
B2A B1A C21A C26A 172.8(4) .
Li2A B1A C21A C26A -105.8(5) .
Li1A B1A C21A C26A 102.1(4) .
C26A C21A C22A C23A 4.3(6) .
B1A C21A C22A C23A -175.3(4) .
C26A C21A C22A C32A -170.5(4) .
B1A C21A C22A C32A 10.0(7) .
C21A C22A C23A C24A -2.0(8) .
C32A C22A C23A C24A 173.1(5) .
C22A C23A C24A C25A -0.8(9) .
C23A C24A C25A C26A 0.9(8) .
C23A C24A C25A C27A -178.2(5) .
C24A C25A C26A C21A 1.8(7) .
C27A C25A C26A C21A -179.2(5) .
C22A C21A C26A C25A -4.4(7) .
B1A C21A C26A C25A 175.1(4) .
C24A C25A C27A C28A 178.3(5) .
C26A C25A C27A C28A -0.7(7) .
C24A C25A C27A C29A 57.4(7) .
C26A C25A C27A C29A -121.6(5) .
C24A C25A C27A C30A -61.8(7) .
C26A C25A C27A C30A 119.1(5) .
C11A B2A C31A C36A 12.7(7) .
B1A B2A C31A C36A -168.2(4) .
Li1A B2A C31A C36A -96.3(4) .
Li2A B2A C31A C36A 109.3(5) .
C11A B2A C31A C32A -168.0(4) .
B1A B2A C31A C32A 11.1(6) .
Li1A B2A C31A C32A 82.9(4) .
Li2A B2A C31A C32A -71.5(5) .
C36A C31A C32A C33A -7.0(6) .
B2A C31A C32A C33A 173.7(4) .
C36A C31A C32A C22A 169.3(4) .
B2A C31A C32A C22A -10.0(6) .
C23A C22A C32A C33A 0.6(7) .
C21A C22A C32A C33A 175.4(5) .
C23A C22A C32A C31A -175.6(4) .
C21A C22A C32A C31A -0.8(7) .
C31A C32A C33A C34A 3.6(7) .
C22A C32A C33A C34A -172.8(5) .
C32A C33A C34A C35A 2.4(8) .
C33A C34A C35A C36A -4.3(7) .
C33A C34A C35A C37A 176.4(5) .
C34A C35A C36A C31A 0.3(7) .
C37A C35A C36A C31A 179.6(4) .
C32A C31A C36A C35A 5.3(7) .
B2A C31A C36A C35A -175.4(5) .
C36A C35A C37A C40A 5.0(7) .
C34A C35A C37A C40A -175.8(5) .
C36A C35A C37A C38A 126.0(5) .
C34A C35A C37A C38A -54.8(6) .
C36A C35A C37A C39A -115.1(5) .
C34A C35A C37A C39A 64.2(6) .
C45A O41A C42A C43A 10.0(9) .
Li2A O41A C42A C43A 145.1(8) 2_645
Li1A O41A C42A C43A -125.3(8) .
C45A O41A C42A C43" -18.9(8) .
Li2A O41A C42A C43" 116.2(8) 2_645
Li1A O41A C42A C43" -154.2(7) .
O41A C42A C43A C44A -6.3(11) .
C43" C42A C43A C44A 74.2(15) .
C42A C43A C44A C45A 0.2(13) .
O41A C42A C43" C44" 15.6(16) .
C43A C42A C43" C44" -91(2) .
C42A C43" C44" C45A -5.2(18) .
C43A C44A C45A O41A 5.9(11) .
C43A C44A C45A C44" -72.9(14) .
C42A O41A C45A C44A -9.8(9) .
Li2A O41A C45A C44A -146.4(8) 2_645
Li1A O41A C45A C44A 125.6(8) .
C42A O41A C45A C44" 16.5(8) .
Li2A O41A C45A C44" -120.0(7) 2_645
Li1A O41A C45A C44" 152.0(7) .
C43" C44" C45A C44A 101(2) .
C43" C44" C45A O41A -7.0(15) .
C55A O51A C52A C53A -16.3(10) .
Li1A O51A C52A C53A 123.2(9) .
Li2A O51A C52A C53A -152.1(9) 2_645
C55A O51A C52A C53" 16.8(8) .
Li1A O51A C52A C53" 156.4(7) .
Li2A O51A C52A C53" -118.9(7) 2_645
O51A C52A C53A C54A 11.1(12) .
C53" C52A C53A C54A -73.5(14) .
C52A C53A C54A C55A -1.6(13) .
O51A C52A C53" C54" -22.3(15) .
C53A C52A C53" C54" 82.6(18) .
C52A C53" C54" C55A 16.7(18) .
C53A C54A C55A O51A -8.5(12) .
C53A C54A C55A C54" 60.9(15) .
C52A O51A C55A C54A 15.6(9) .
Li1A O51A C55A C54A -121.5(8) .
Li2A O51A C55A C54A 150.4(8) 2_645
C52A O51A C55A C54" -9.3(8) .
Li1A O51A C55A C54" -146.5(7) .
Li2A O51A C55A C54" 125.5(7) 2_645
C53" C54" C55A C54A -123(3) .
C53" C54" C55A O51A -5.4(16) .
C65A O61A C62A C63A 6.1(6) .
Li1A O61A C62A C63A 140.7(5) .
Li2A O61A C62A C63A -133.1(5) 2_645
O61A C62A C63A C64A 9.1(8) .
C62A C63A C64A C65A -20.1(8) .
C62A O61A C65A C64A -17.7(6) .
Li1A O61A C65A C64A -153.2(4) .
Li2A O61A C65A C64A 115.6(5) 2_645
C63A C64A C65A O61A 23.6(7) .
C76 C71 C72 C73 -1.2(9) .
C77 C71 C72 C73 178.0(6) .
C71 C72 C73 C74 1.9(9) .
C72 C73 C74 C75 -2.1(9) .
C73 C74 C75 C76 1.7(9) .
C72 C71 C76 C75 0.8(9) .
C77 C71 C76 C75 -178.4(6) .
C74 C75 C76 C71 -1.0(9) .
