#------------------------------------------------------------------------------
#$Date: 2020-10-04 06:24:54 +0300 (Sun, 04 Oct 2020) $
#$Revision: 257108 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/50/4135004.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_4135004
loop_
_publ_author_name
'Sato, Yukiya'
'Nakamura, Kei'
'Sumida, Yuto'
'Hashizume, Daisuke'
'Hosoya, Takamitsu'
'Ohmiya, Hirohisa'
_publ_section_title
;
 Generation of Alkyl Radical through Direct Excitation of Boracene-Based
 Alkylborate.
;
_journal_issue                   22
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9938
_journal_page_last               9943
_journal_paper_doi               10.1021/jacs.0c04456
_journal_volume                  142
_journal_year                    2020
_chemical_formula_moiety         'C34 H44 B Li O5, C30 H36 B Li O4'
_chemical_formula_sum            'C64 H80 B2 Li2 O9'
_chemical_formula_weight         1028.78
_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   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/1
_cell_angle_alpha                90
_cell_angle_beta                 96.6693(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.82397(12)
_cell_length_b                   16.16979(18)
_cell_length_c                   32.6888(4)
_cell_measurement_reflns_used    104115
_cell_measurement_temperature    90
_cell_measurement_theta_max      32.683
_cell_measurement_theta_min      1.906
_cell_volume                     5682.52(11)
_computing_cell_refinement       'CrysAlisPro 1.171.39.9f (Rigaku OD, 2015)'
_computing_data_collection       CrystalClear
_computing_data_reduction        'CrysAlisPro 1.171.39.9f (Rigaku OD, 2015)'
_computing_molecular_graphics    SV
_computing_publication_material  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    SHELXT
_diffrn_ambient_temperature      90
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku AFC-8 with Saturn70 CCD'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0573
_diffrn_reflns_av_unetI/netI     0.0208
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            224284
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         1.778
_diffrn_source                   'Fine-focus rotating anode'
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92851
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 CrysAlisPro 1.171.39.9f (Rigaku Oxford Diffraction, 2015)
 Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_description       block
_exptl_crystal_F_000             2208
_exptl_crystal_size_max          0.152
_exptl_crystal_size_mid          0.117
_exptl_crystal_size_min          0.112
_refine_diff_density_max         0.925
_refine_diff_density_min         -0.310
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     726
_refine_ls_number_reflns         13012
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0456
_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)+(0.0490P)²+2.9119P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1082
_refine_ls_wR_factor_ref         0.1152
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10809
_reflns_number_total             13012
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c04456_si_002.cif
_cod_data_source_block           YS019
_cod_depositor_comments
;Adding full bibliography for 4135004.cif.

 Adding full bibliography for 4135004.cif.
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4135004
_shelx_shelxl_version_number     2018/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.988
_shelx_estimated_absorpt_t_max   0.991
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
O1A O 0.40486(8) 0.55343(5) 0.37455(3) 0.01763(18) Uani 1 1 d . . . . .
O2A O 0.36107(8) 0.42194(5) 0.34708(3) 0.01887(19) Uani 1 1 d . . . . .
O3A O 0.56297(9) 0.40163(6) 0.42476(3) 0.0242(2) Uani 1 1 d . . . . .
O4A O 0.68064(9) 0.55052(7) 0.38391(3) 0.0280(2) Uani 1 1 d . . . . .
O5A O 0.64156(9) 0.39588(7) 0.33888(3) 0.0293(2) Uani 1 1 d D . . . .
C1A C 0.38384(11) 0.61585(8) 0.40082(4) 0.0172(2) Uani 1 1 d . . . . .
C2A C 0.45900(12) 0.68589(8) 0.40143(4) 0.0215(3) Uani 1 1 d . . . . .
H2A H 0.525811 0.687411 0.384995 0.026 Uiso 1 1 calc R U . . .
C3A C 0.43730(13) 0.75355(9) 0.42582(4) 0.0248(3) Uani 1 1 d . . . . .
H3A H 0.488052 0.801436 0.425526 0.030 Uiso 1 1 calc R U . . .
C4A C 0.34159(14) 0.75126(9) 0.45060(4) 0.0258(3) Uani 1 1 d . . . . .
H4A H 0.325626 0.797722 0.466982 0.031 Uiso 1 1 calc R U . . .
C5A C 0.26957(13) 0.68059(9) 0.45122(4) 0.0233(3) Uani 1 1 d . . . . .
H5A H 0.205294 0.679021 0.468676 0.028 Uiso 1 1 calc R U . . .
C6A C 0.28841(12) 0.61138(8) 0.42696(4) 0.0189(3) Uani 1 1 d . . . . .
C7A C 0.21520(11) 0.53437(8) 0.42818(4) 0.0197(3) Uani 1 1 d . . . . .
C8A C 0.21851(11) 0.47858(8) 0.39551(4) 0.0184(3) Uani 1 1 d . . . . .
C9A C 0.16334(11) 0.40029(8) 0.39740(4) 0.0211(3) Uani 1 1 d . . . . .
C10A C 0.09599(12) 0.38134(9) 0.43052(5) 0.0267(3) Uani 1 1 d . . . . .
H10A H 0.055066 0.329500 0.431378 0.032 Uiso 1 1 calc R U . . .
C11A C 0.08934(13) 0.43825(9) 0.46188(5) 0.0289(3) Uani 1 1 d . . . . .
H11A H 0.042252 0.425491 0.483835 0.035 Uiso 1 1 calc R U . . .
C12A C 0.15069(12) 0.51382(9) 0.46164(4) 0.0242(3) Uani 1 1 d . . . . .
H12A H 0.148951 0.551258 0.483963 0.029 Uiso 1 1 calc R U . . .
C13A C 0.18991(12) 0.33871(8) 0.36607(4) 0.0216(3) Uani 1 1 d . . . . .
C14A C 0.12103(13) 0.26586(9) 0.35865(5) 0.0280(3) Uani 1 1 d . . . . .
H14A H 0.050377 0.257029 0.372828 0.034 Uiso 1 1 calc R U . . .
C15A C 0.15271(14) 0.20633(9) 0.33129(5) 0.0308(3) Uani 1 1 d . . . . .
H15A H 0.102855 0.158254 0.326164 0.037 Uiso 1 1 calc R U . . .
C16A C 0.25811(15) 0.21756(9) 0.31141(5) 0.0294(3) Uani 1 1 d . . . . .
H16A H 0.282252 0.176110 0.293336 0.035 Uiso 1 1 calc R U . . .
C17A C 0.32826(14) 0.28925(9) 0.31791(4) 0.0251(3) Uani 1 1 d . . . . .
H17A H 0.400763 0.296199 0.304441 0.030 Uiso 1 1 calc R U . . .
C18A C 0.29352(12) 0.35104(8) 0.34393(4) 0.0191(3) Uani 1 1 d . . . . .
C19A C 0.21927(13) 0.54199(8) 0.31689(4) 0.0234(3) Uani 1 1 d . . . . .
C20A C 0.30477(18) 0.54757(11) 0.28278(5) 0.0408(4) Uani 1 1 d . . . . .
H20A H 0.259803 0.573527 0.258354 0.061 Uiso 1 1 calc R U . . .
H20B H 0.331128 0.491870 0.275758 0.061 Uiso 1 1 calc R U . . .
H20C H 0.378059 0.580865 0.292414 0.061 Uiso 1 1 calc R U . . .
C21A C 0.17215(14) 0.62911(9) 0.32607(5) 0.0282(3) Uani 1 1 d . . . . .
H21A H 0.125570 0.651991 0.301127 0.042 Uiso 1 1 calc R U . . .
H21B H 0.243184 0.664994 0.334961 0.042 Uiso 1 1 calc R U . . .
H21C H 0.117706 0.625800 0.347965 0.042 Uiso 1 1 calc R U . . .
C22A C 0.10320(17) 0.49132(10) 0.30072(5) 0.0400(4) Uani 1 1 d . . . . .
H22A H 0.059494 0.518837 0.276523 0.060 Uiso 1 1 calc R U . . .
H22B H 0.047731 0.487113 0.322282 0.060 Uiso 1 1 calc R U . . .
H22C H 0.128576 0.435784 0.293063 0.060 Uiso 1 1 calc R U . . .
C23A C 0.52937(13) 0.43273(9) 0.46316(4) 0.0243(3) Uani 1 1 d . . . . .
H23A H 0.489301 0.487630 0.459154 0.029 Uiso 1 1 calc R U . . .
H23B H 0.604050 0.438209 0.483546 0.029 Uiso 1 1 calc R U . . .
C24A C 0.43854(13) 0.36987(9) 0.47805(4) 0.0262(3) Uani 1 1 d . . . . .
H24A H 0.352206 0.391101 0.473892 0.031 Uiso 1 1 calc R U . . .
H24B H 0.460718 0.357089 0.507607 0.031 Uiso 1 1 calc R U . . .
C25A C 0.45259(14) 0.29277(9) 0.45129(4) 0.0275(3) Uani 1 1 d . . . . .
H25A H 0.469183 0.242890 0.468616 0.033 Uiso 1 1 calc R U . . .
H25B H 0.376650 0.283471 0.431866 0.033 Uiso 1 1 calc R U . . .
C26A C 0.56316(14) 0.31306(9) 0.42827(5) 0.0276(3) Uani 1 1 d . . . . .
H26A H 0.641612 0.293421 0.443819 0.033 Uiso 1 1 calc R U . . .
H26B H 0.553680 0.286913 0.400694 0.033 Uiso 1 1 calc R U . . .
C27A C 0.77165(14) 0.55754(10) 0.42021(5) 0.0321(3) Uani 1 1 d . . . . .
H27A H 0.792774 0.502529 0.432354 0.039 Uiso 1 1 calc R U . . .
H27B H 0.740307 0.593266 0.441330 0.039 Uiso 1 1 calc R U . . .
C28A C 0.88495(14) 0.59702(10) 0.40331(5) 0.0319(3) Uani 1 1 d . . . . .
H28A H 0.935196 0.629930 0.424713 0.038 Uiso 1 1 calc R U . . .
H28B H 0.938469 0.554569 0.392469 0.038 Uiso 1 1 calc R U . . .
C29A C 0.82324(14) 0.65228(10) 0.36878(5) 0.0343(4) Uani 1 1 d . . . . .
H29A H 0.791675 0.704197 0.379817 0.041 Uiso 1 1 calc R U . . .
H29B H 0.881353 0.665764 0.348489 0.041 Uiso 1 1 calc R U . . .
C30A C 0.71936(14) 0.59844(9) 0.35037(4) 0.0269(3) Uani 1 1 d . . . . .
H30A H 0.649562 0.632506 0.337372 0.032 Uiso 1 1 calc R U . . .
H30B H 0.748034 0.561609 0.329196 0.032 Uiso 1 1 calc R U . . .
C31A C 0.77092(13) 0.37521(11) 0.35233(4) 0.0255(4) Uani 0.921(3) 1 d D . P A 1
H31A H 0.776613 0.333726 0.374741 0.031 Uiso 0.921(3) 1 calc R U P A 1
H31B H 0.818119 0.425111 0.362331 0.031 Uiso 0.921(3) 1 calc R U P A 1
C32A C 0.82088(15) 0.34033(12) 0.31458(5) 0.0292(4) Uani 0.921(3) 1 d D . P A 1
H32A H 0.800517 0.280899 0.310948 0.035 Uiso 0.921(3) 1 calc R U P A 1
H32B H 0.912097 0.347673 0.316071 0.035 Uiso 0.921(3) 1 calc R U P A 1
C33A C 0.75262(18) 0.3924(3) 0.27999(7) 0.0306(4) Uani 0.921(3) 1 d D . P A 1
H33A H 0.795164 0.445892 0.277069 0.037 Uiso 0.921(3) 1 calc R U P A 1
H33B H 0.745929 0.362591 0.253359 0.037 Uiso 0.921(3) 1 calc R U P A 1
C34A C 0.6257(2) 0.40483(13) 0.29445(4) 0.0286(5) Uani 0.921(3) 1 d D . P A 1
H34A H 0.593280 0.460551 0.286611 0.034 Uiso 0.921(3) 1 calc R U P A 1
H34B H 0.566270 0.363077 0.281758 0.034 Uiso 0.921(3) 1 calc R U P A 1
C31C C 0.7373(12) 0.3326(8) 0.3443(6) 0.0255(4) Uani 0.079(3) 1 d D . P A 2
H31C H 0.711412 0.279337 0.330990 0.031 Uiso 0.079(3) 1 calc R U P A 2
H31D H 0.771597 0.323992 0.373370 0.031 Uiso 0.079(3) 1 calc R U P A 2
C32C C 0.8211(16) 0.3834(13) 0.3200(6) 0.0292(4) Uani 0.079(3) 1 d D . P A 2
H32C H 0.897129 0.352980 0.314829 0.035 Uiso 0.079(3) 1 calc R U P A 2
H32D H 0.843971 0.437132 0.333314 0.035 Uiso 0.079(3) 1 calc R U P A 2
C33C C 0.729(2) 0.393(4) 0.2811(7) 0.0306(4) Uani 0.079(3) 1 d D . P A 2
H33C H 0.760998 0.432908 0.261752 0.037 Uiso 0.079(3) 1 calc R U P A 2
H33D H 0.713762 0.339351 0.266897 0.037 Uiso 0.079(3) 1 calc R U P A 2
C34C C 0.612(3) 0.425(2) 0.2969(3) 0.0286(5) Uani 0.079(3) 1 d D . P A 2
H34C H 0.605998 0.486400 0.295328 0.034 Uiso 0.079(3) 1 calc R U P A 2
H34D H 0.536018 0.399812 0.282738 0.034 Uiso 0.079(3) 1 calc R U P A 2
B1A B 0.29543(13) 0.49985(9) 0.35817(4) 0.0170(3) Uani 1 1 d . . . . .
Li1A Li 0.5405(2) 0.46403(15) 0.37382(7) 0.0242(5) Uani 1 1 d . . . . .
O1B O 0.66144(8) 0.03576(6) 0.36110(3) 0.01954(19) Uani 1 1 d . . . . .
O2B O 0.70829(8) -0.06339(5) 0.41294(3) 0.01793(18) Uani 1 1 d . . . . .
O3B O 0.41339(9) -0.00383(7) 0.40488(3) 0.0297(2) Uani 1 1 d . . . . .
O4B O 0.50164(9) -0.12576(7) 0.33976(3) 0.0324(2) Uani 1 1 d D . . . .
C1B C 0.68558(12) 0.07329(8) 0.32561(4) 0.0204(3) Uani 1 1 d . . . . .
C2B C 0.59255(13) 0.12349(9) 0.30565(4) 0.0253(3) Uani 1 1 d . . . . .
H2B H 0.515978 0.129759 0.316874 0.030 Uiso 1 1 calc R U . . .
C3B C 0.61096(15) 0.16430(9) 0.26955(4) 0.0294(3) Uani 1 1 d . . . . .
H3B H 0.546717 0.197744 0.255922 0.035 Uiso 1 1 calc R U . . .
C4B C 0.72344(15) 0.15625(9) 0.25330(4) 0.0307(3) Uani 1 1 d . . . . .
H4B H 0.737100 0.185166 0.228932 0.037 Uiso 1 1 calc R U . . .
C5B C 0.81547(14) 0.10585(9) 0.27285(4) 0.0274(3) Uani 1 1 d . . . . .
H5B H 0.892113 0.100892 0.261538 0.033 Uiso 1 1 calc R U . . .
C6B C 0.79910(13) 0.06182(9) 0.30887(4) 0.0218(3) Uani 1 1 d . . . . .
C7B C 0.88916(12) -0.00029(9) 0.32748(4) 0.0211(3) Uani 1 1 d . . . . .
C8B C 0.87204(11) -0.03153(8) 0.36651(4) 0.0178(2) Uani 1 1 d . . . . .
C9B C 0.93794(12) -0.10210(8) 0.38175(4) 0.0201(3) Uani 1 1 d . . . . .
C10B C 1.02686(13) -0.13765(10) 0.35918(5) 0.0278(3) Uani 1 1 d . . . . .
H10B H 1.071342 -0.185521 0.369249 0.033 Uiso 1 1 calc R U . . .
C11B C 1.04952(14) -0.10244(11) 0.32200(5) 0.0325(3) Uani 1 1 d . . . . .
H11B H 1.112519 -0.125011 0.307374 0.039 Uiso 1 1 calc R U . . .
C12B C 0.98159(13) -0.03490(10) 0.30595(4) 0.0289(3) Uani 1 1 d . . . . .
H12B H 0.997543 -0.011950 0.280325 0.035 Uiso 1 1 calc R U . . .
C13B C 0.90216(12) -0.13994(8) 0.41994(4) 0.0192(3) Uani 1 1 d . . . . .
C14B C 0.97754(12) -0.19672(8) 0.44361(4) 0.0233(3) Uani 1 1 d . . . . .
H14B H 1.057714 -0.208990 0.436090 0.028 Uiso 1 1 calc R U . . .
C15B C 0.93868(13) -0.23549(9) 0.47764(5) 0.0267(3) Uani 1 1 d . . . . .
H15B H 0.992130 -0.273386 0.493273 0.032 Uiso 1 1 calc R U . . .
C16B C 0.82122(13) -0.21881(9) 0.48888(5) 0.0265(3) Uani 1 1 d . . . . .
H16B H 0.793042 -0.246480 0.511706 0.032 Uiso 1 1 calc R U . . .
C17B C 0.74540(12) -0.16151(8) 0.46657(4) 0.0228(3) Uani 1 1 d . . . . .
H17B H 0.665459 -0.149685 0.474412 0.027 Uiso 1 1 calc R U . . .
C18B C 0.78513(11) -0.12110(8) 0.43278(4) 0.0181(2) Uani 1 1 d . . . . .
C19B C 0.81007(12) 0.08074(8) 0.42475(4) 0.0180(2) Uani 1 1 d . . . . .
C20B C 0.69876(13) 0.10626(9) 0.44710(4) 0.0246(3) Uani 1 1 d . . . . .
H20D H 0.723677 0.151226 0.466414 0.037 Uiso 1 1 calc R U . . .
H20E H 0.671024 0.058753 0.462268 0.037 Uiso 1 1 calc R U . . .
H20F H 0.630584 0.125065 0.426891 0.037 Uiso 1 1 calc R U . . .
C21B C 0.85509(14) 0.15729(9) 0.40293(4) 0.0265(3) Uani 1 1 d . . . . .
H21D H 0.881921 0.199832 0.423409 0.040 Uiso 1 1 calc R U . . .
H21E H 0.787003 0.178917 0.383492 0.040 Uiso 1 1 calc R U . . .
H21F H 0.925081 0.141978 0.387970 0.040 Uiso 1 1 calc R U . . .
C22B C 0.91590(12) 0.05315(8) 0.45732(4) 0.0220(3) Uani 1 1 d . . . . .
H22D H 0.939857 0.099268 0.476026 0.033 Uiso 1 1 calc R U . . .
H22E H 0.987686 0.035980 0.443670 0.033 Uiso 1 1 calc R U . . .
H22F H 0.887650 0.006605 0.473038 0.033 Uiso 1 1 calc R U . . .
C23B C 0.38521(13) -0.01012(10) 0.44656(4) 0.0269(3) Uani 1 1 d . . . . .
H23C H 0.424086 0.035678 0.463565 0.032 Uiso 1 1 calc R U . . .
H23D H 0.414844 -0.063415 0.458983 0.032 Uiso 1 1 calc R U . . .
C24B C 0.24611(14) -0.00471(12) 0.44304(5) 0.0382(4) Uani 1 1 d . . . . .
H24C H 0.218007 0.016546 0.468819 0.046 Uiso 1 1 calc R U . . .
H24D H 0.207451 -0.059365 0.436607 0.046 Uiso 1 1 calc R U . . .
C25B C 0.21451(14) 0.05610(11) 0.40745(5) 0.0339(4) Uani 1 1 d . . . . .
H25C H 0.141007 0.037031 0.389009 0.041 Uiso 1 1 calc R U . . .
H25D H 0.197180 0.111830 0.417959 0.041 Uiso 1 1 calc R U . . .
C26B C 0.32966(14) 0.05733(11) 0.38493(5) 0.0337(4) Uani 1 1 d . . . . .
H26C H 0.307688 0.043379 0.355490 0.040 Uiso 1 1 calc R U . . .
H26D H 0.368756 0.112758 0.386830 0.040 Uiso 1 1 calc R U . . .
C27B C 0.3724(2) -0.1468(7) 0.3282(2) 0.0354(10) Uani 0.513(4) 1 d D . P B 3
H27C H 0.319565 -0.097066 0.329309 0.042 Uiso 0.513(4) 1 calc R U P B 3
H27D H 0.345230 -0.188605 0.347408 0.042 Uiso 0.513(4) 1 calc R U P B 3
C28B C 0.3599(4) -0.1812(3) 0.28469(12) 0.0356(7) Uani 0.513(4) 1 d D . P B 3
H28C H 0.334221 -0.137959 0.264013 0.043 Uiso 0.513(4) 1 calc R U P B 3
H28D H 0.299931 -0.227656 0.281323 0.043 Uiso 0.513(4) 1 calc R U P B 3
C29B C 0.4920(4) -0.2104(3) 0.28172(18) 0.0378(8) Uani 0.513(4) 1 d D . P B 3
H29C H 0.506042 -0.266137 0.293917 0.045 Uiso 0.513(4) 1 calc R U P B 3
H29D H 0.509827 -0.211931 0.252703 0.045 Uiso 0.513(4) 1 calc R U P B 3
C30B C 0.5724(5) -0.1463(5) 0.30617(16) 0.0420(15) Uani 0.513(4) 1 d D . P B 3
H30C H 0.654640 -0.169527 0.316613 0.050 Uiso 0.513(4) 1 calc R U P B 3
H30D H 0.584599 -0.096991 0.289131 0.050 Uiso 0.513(4) 1 calc R U P B 3
C27D C 0.3776(2) -0.1439(7) 0.3204(3) 0.0354(10) Uani 0.487(4) 1 d D . P B 4
H27E H 0.339577 -0.094879 0.305719 0.042 Uiso 0.487(4) 1 calc R U P B 4
H27F H 0.323085 -0.162846 0.340808 0.042 Uiso 0.487(4) 1 calc R U P B 4
C28D C 0.4001(4) -0.2125(3) 0.29039(13) 0.0356(7) Uani 0.487(4) 1 d D . P B 4
H28E H 0.332762 -0.214495 0.267160 0.043 Uiso 0.487(4) 1 calc R U P B 4
H28F H 0.405873 -0.266970 0.304334 0.043 Uiso 0.487(4) 1 calc R U P B 4
C29D C 0.5234(4) -0.1888(4) 0.27561(18) 0.0378(8) Uani 0.487(4) 1 d D . P B 4
H29E H 0.564067 -0.236813 0.263965 0.045 Uiso 0.487(4) 1 calc R U P B 4
H29F H 0.513342 -0.143738 0.255007 0.045 Uiso 0.487(4) 1 calc R U P B 4
C30D C 0.5942(4) -0.1602(5) 0.31598(17) 0.0420(15) Uani 0.487(4) 1 d D . P B 4
H30E H 0.637446 -0.207292 0.330748 0.050 Uiso 0.487(4) 1 calc R U P B 4
H30F H 0.656606 -0.117777 0.310922 0.050 Uiso 0.487(4) 1 calc R U P B 4
B1B B 0.76935(13) 0.00739(9) 0.39170(4) 0.0164(3) Uani 1 1 d . . . . .
Li1B Li 0.5505(2) -0.04560(15) 0.38033(7) 0.0233(5) Uani 1 1 d . . . . .
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
C1A O1A B1A 117.78(10) . . ?
C1A O1A Li1A 134.30(10) . . ?
B1A O1A Li1A 97.08(10) . . ?
C18A O2A B1A 117.28(10) . . ?
C18A O2A Li1A 138.85(10) . . ?
B1A O2A Li1A 93.81(9) . . ?
C26A O3A C23A 106.09(10) . . ?
C26A O3A Li1A 125.91(11) . . ?
C23A O3A Li1A 123.28(11) . . ?
C30A O4A C27A 110.38(11) . . ?
C30A O4A Li1A 121.05(11) . . ?
C27A O4A Li1A 126.80(11) . . ?
C31C O5A C34C 114.8(13) . . ?
C34A O5A C31A 108.82(12) . . ?
C34A O5A Li1A 120.52(11) . . ?
C31C O5A Li1A 138.4(7) . . ?
C34C O5A Li1A 106.6(11) . . ?
C31A O5A Li1A 121.61(11) . . ?
O1A C1A C2A 118.15(11) . . ?
O1A C1A C6A 121.97(11) . . ?
C2A C1A C6A 119.88(12) . . ?
C3A C2A C1A 120.73(12) . . ?
C3A C2A H2A 119.6 . . ?
C1A C2A H2A 119.6 . . ?
C4A C3A C2A 120.08(13) . . ?
C4A C3A H3A 120.0 . . ?
C2A C3A H3A 120.0 . . ?
C5A C4A C3A 119.36(13) . . ?
C5A C4A H4A 120.3 . . ?
C3A C4A H4A 120.3 . . ?
C4A C5A C6A 122.14(13) . . ?
C4A C5A H5A 118.9 . . ?
C6A C5A H5A 118.9 . . ?
C5A C6A C1A 117.72(12) . . ?
C5A C6A C7A 122.95(12) . . ?
C1A C6A C7A 119.32(11) . . ?
C8A C7A C12A 120.01(13) . . ?
C8A C7A C6A 117.39(11) . . ?
C12A C7A C6A 122.47(12) . . ?
C7A C8A C9A 119.87(12) . . ?
C7A C8A B1A 120.45(11) . . ?
C9A C8A B1A 119.42(12) . . ?
C8A C9A C10A 119.42(13) . . ?
C8A C9A C13A 117.26(12) . . ?
C10A C9A C13A 123.05(12) . . ?
C11A C10A C9A 120.04(13) . . ?
C11A C10A H10A 120.0 . . ?
C9A C10A H10A 120.0 . . ?
C10A C11A C12A 120.89(13) . . ?
C10A C11A H11A 119.6 . . ?
C12A C11A H11A 119.6 . . ?
C11A C12A C7A 119.55(13) . . ?
C11A C12A H12A 120.2 . . ?
C7A C12A H12A 120.2 . . ?
C14A C13A C18A 117.82(13) . . ?
C14A C13A C9A 122.92(13) . . ?
C18A C13A C9A 119.17(12) . . ?
C15A C14A C13A 122.03(14) . . ?
C15A C14A H14A 119.0 . . ?
C13A C14A H14A 119.0 . . ?
C14A C15A C16A 119.34(13) . . ?
C14A C15A H15A 120.3 . . ?
C16A C15A H15A 120.3 . . ?
C17A C16A C15A 120.13(14) . . ?
C17A C16A H16A 119.9 . . ?
C15A C16A H16A 119.9 . . ?
C16A C17A C18A 120.73(14) . . ?
C16A C17A H17A 119.6 . . ?
C18A C17A H17A 119.6 . . ?
O2A C18A C17A 118.13(12) . . ?
O2A C18A C13A 122.08(12) . . ?
C17A C18A C13A 119.79(12) . . ?
C20A C19A C21A 109.26(12) . . ?
C20A C19A C22A 108.60(13) . . ?
C21A C19A C22A 106.14(12) . . ?
C20A C19A B1A 109.50(12) . . ?
C21A C19A B1A 111.40(11) . . ?
C22A C19A B1A 111.84(11) . . ?
C19A C20A H20A 109.5 . . ?
C19A C20A H20B 109.5 . . ?
H20A C20A H20B 109.5 . . ?
C19A C20A H20C 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
C19A C21A H21A 109.5 . . ?
C19A C21A H21B 109.5 . . ?
H21A C21A H21B 109.5 . . ?
C19A C21A H21C 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
C19A C22A H22A 109.5 . . ?
C19A C22A H22B 109.5 . . ?
H22A C22A H22B 109.5 . . ?
C19A C22A H22C 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
O3A C23A C24A 106.37(11) . . ?
O3A C23A H23A 110.5 . . ?
C24A C23A H23A 110.5 . . ?
O3A C23A H23B 110.5 . . ?
C24A C23A H23B 110.5 . . ?
H23A C23A H23B 108.6 . . ?
C23A C24A C25A 104.31(11) . . ?
C23A C24A H24A 110.9 . . ?
C25A C24A H24A 110.9 . . ?
C23A C24A H24B 110.9 . . ?
C25A C24A H24B 110.9 . . ?
H24A C24A H24B 108.9 . . ?
C26A C25A C24A 103.98(12) . . ?
C26A C25A H25A 111.0 . . ?
C24A C25A H25A 111.0 . . ?
C26A C25A H25B 111.0 . . ?
C24A C25A H25B 111.0 . . ?
H25A C25A H25B 109.0 . . ?
O3A C26A C25A 105.10(11) . . ?
O3A C26A H26A 110.7 . . ?
C25A C26A H26A 110.7 . . ?
O3A C26A H26B 110.7 . . ?
C25A C26A H26B 110.7 . . ?
H26A C26A H26B 108.8 . . ?
O4A C27A C28A 103.39(12) . . ?
O4A C27A H27A 111.1 . . ?
C28A C27A H27A 111.1 . . ?
O4A C27A H27B 111.1 . . ?
C28A C27A H27B 111.1 . . ?
H27A C27A H27B 109.0 . . ?
C29A C28A C27A 102.06(12) . . ?
C29A C28A H28A 111.4 . . ?
C27A C28A H28A 111.4 . . ?
C29A C28A H28B 111.4 . . ?
C27A C28A H28B 111.4 . . ?
H28A C28A H28B 109.2 . . ?
C30A C29A C28A 101.57(12) . . ?
C30A C29A H29A 111.5 . . ?
C28A C29A H29A 111.5 . . ?
C30A C29A H29B 111.5 . . ?
C28A C29A H29B 111.5 . . ?
H29A C29A H29B 109.3 . . ?
O4A C30A C29A 106.17(12) . . ?
O4A C30A H30A 110.5 . . ?
C29A C30A H30A 110.5 . . ?
O4A C30A H30B 110.5 . . ?
C29A C30A H30B 110.5 . . ?
H30A C30A H30B 108.7 . . ?
O5A C31A C32A 105.16(11) . . ?
O5A C31A H31A 110.7 . . ?
C32A C31A H31A 110.7 . . ?
O5A C31A H31B 110.7 . . ?
C32A C31A H31B 110.7 . . ?
H31A C31A H31B 108.8 . . ?
C31A C32A C33A 102.14(16) . . ?
C31A C32A H32A 111.3 . . ?
C33A C32A H32A 111.3 . . ?
C31A C32A H32B 111.3 . . ?
C33A C32A H32B 111.3 . . ?
H32A C32A H32B 109.2 . . ?
C34A C33A C32A 102.69(17) . . ?
C34A C33A H33A 111.2 . . ?
C32A C33A H33A 111.2 . . ?
C34A C33A H33B 111.2 . . ?
C32A C33A H33B 111.2 . . ?
H33A C33A H33B 109.1 . . ?
O5A C34A C33A 107.04(15) . . ?
O5A C34A H34A 110.3 . . ?
C33A C34A H34A 110.3 . . ?
O5A C34A H34B 110.3 . . ?
C33A C34A H34B 110.3 . . ?
H34A C34A H34B 108.6 . . ?
O5A C31C C32C 91.0(10) . . ?
O5A C31C H31C 113.5 . . ?
C32C C31C H31C 113.5 . . ?
O5A C31C H31D 113.5 . . ?
C32C C31C H31D 113.5 . . ?
H31C C31C H31D 110.8 . . ?
C31C C32C C33C 97(2) . . ?
C31C C32C H32C 112.4 . . ?
C33C C32C H32C 112.4 . . ?
C31C C32C H32D 112.4 . . ?
C33C C32C H32D 112.4 . . ?
H32C C32C H32D 109.9 . . ?
C34C C33C C32C 104(2) . . ?
C34C C33C H33C 111.0 . . ?
C32C C33C H33C 111.0 . . ?
C34C C33C H33D 111.0 . . ?
C32C C33C H33D 111.0 . . ?
H33C C33C H33D 109.0 . . ?
O5A C34C C33C 96.4(16) . . ?
O5A C34C Li1A 43.5(7) . . ?
C33C C34C Li1A 135.8(14) . . ?
O5A C34C H34C 112.5 . . ?
C33C C34C H34C 112.5 . . ?
Li1A C34C H34C 78.3 . . ?
O5A C34C H34D 112.5 . . ?
C33C C34C H34D 112.5 . . ?
Li1A C34C H34D 102.1 . . ?
H34C C34C H34D 110.0 . . ?
O2A B1A O1A 101.04(9) . . ?
O2A B1A C8A 107.82(10) . . ?
O1A B1A C8A 108.03(10) . . ?
O2A B1A C19A 110.70(10) . . ?
O1A B1A C19A 110.48(10) . . ?
C8A B1A C19A 117.47(11) . . ?
O2A B1A Li1A 52.32(7) . . ?
O1A B1A Li1A 49.16(7) . . ?
C8A B1A Li1A 113.40(9) . . ?
C19A B1A Li1A 129.11(10) . . ?
O3A Li1A O5A 100.44(11) . . ?
O3A Li1A O4A 101.48(11) . . ?
O5A Li1A O4A 91.36(10) . . ?
O3A Li1A O1A 111.94(11) . . ?
O5A Li1A O1A 146.05(13) . . ?
O4A Li1A O1A 91.96(10) . . ?
O3A Li1A O2A 101.68(11) . . ?
O5A Li1A O2A 97.00(11) . . ?
O4A Li1A O2A 153.47(13) . . ?
O1A Li1A O2A 67.38(8) . . ?
O3A Li1A B1A 107.26(10) . . ?
O5A Li1A B1A 126.80(11) . . ?
O4A Li1A B1A 124.91(11) . . ?
O1A Li1A B1A 33.75(5) . . ?
O2A Li1A B1A 33.87(5) . . ?
O3A Li1A C34C 129.6(5) . . ?
O5A Li1A C34C 30.0(4) . . ?
O4A Li1A C34C 91.1(8) . . ?
O1A Li1A C34C 116.2(4) . . ?
O2A Li1A C34C 84.0(7) . . ?
B1A Li1A C34C 104.4(6) . . ?
C1B O1B B1B 119.16(10) . . ?
C1B O1B Li1B 140.17(11) . . ?
B1B O1B Li1B 92.26(10) . . ?
C18B O2B B1B 117.18(9) . . ?
C18B O2B Li1B 144.89(11) . . ?
B1B O2B Li1B 92.25(10) . . ?
C23B O3B C26B 106.62(10) . . ?
C23B O3B Li1B 129.91(11) . . ?
C26B O3B Li1B 122.33(11) . . ?
C27B O4B C30B 109.2(3) . . ?
C27D O4B C30D 110.6(3) . . ?
C27D O4B Li1B 128.1(2) . . ?
C27B O4B Li1B 122.0(2) . . ?
C30B O4B Li1B 124.1(3) . . ?
C30D O4B Li1B 119.1(3) . . ?
O1B C1B C2B 117.29(12) . . ?
O1B C1B C6B 122.18(12) . . ?
C2B C1B C6B 120.52(12) . . ?
C3B C2B C1B 120.51(14) . . ?
C3B C2B H2B 119.7 . . ?
C1B C2B H2B 119.7 . . ?
C2B C3B C4B 119.97(14) . . ?
C2B C3B H3B 120.0 . . ?
C4B C3B H3B 120.0 . . ?
C5B C4B C3B 119.61(13) . . ?
C5B C4B H4B 120.2 . . ?
C3B C4B H4B 120.2 . . ?
C4B C5B C6B 122.08(14) . . ?
C4B C5B H5B 119.0 . . ?
C6B C5B H5B 119.0 . . ?
C5B C6B C1B 117.23(13) . . ?
C5B C6B C7B 123.18(13) . . ?
C1B C6B C7B 119.36(12) . . ?
C8B C7B C12B 119.26(13) . . ?
C8B C7B C6B 117.87(12) . . ?
C12B C7B C6B 122.53(12) . . ?
C7B C8B C9B 119.93(12) . . ?
C7B C8B B1B 120.17(12) . . ?
C9B C8B B1B 119.66(11) . . ?
C10B C9B C8B 119.82(13) . . ?
C10B C9B C13B 122.45(12) . . ?
C8B C9B C13B 117.54(11) . . ?
C11B C10B C9B 119.60(14) . . ?
C11B C10B H10B 120.2 . . ?
C9B C10B H10B 120.2 . . ?
C12B C11B C10B 120.97(13) . . ?
C12B C11B H11B 119.5 . . ?
C10B C11B H11B 119.5 . . ?
C11B C12B C7B 120.12(13) . . ?
C11B C12B H12B 119.9 . . ?
C7B C12B H12B 119.9 . . ?
C14B C13B C18B 117.53(12) . . ?
C14B C13B C9B 122.94(12) . . ?
C18B C13B C9B 119.49(11) . . ?
C15B C14B C13B 121.95(13) . . ?
C15B C14B H14B 119.0 . . ?
C13B C14B H14B 119.0 . . ?
C14B C15B C16B 119.81(13) . . ?
C14B C15B H15B 120.1 . . ?
C16B C15B H15B 120.1 . . ?
C17B C16B C15B 119.59(13) . . ?
C17B C16B H16B 120.2 . . ?
C15B C16B H16B 120.2 . . ?
C16B C17B C18B 120.78(13) . . ?
C16B C17B H17B 119.6 . . ?
C18B C17B H17B 119.6 . . ?
O2B C18B C17B 118.08(11) . . ?
O2B C18B C13B 121.65(11) . . ?
C17B C18B C13B 120.26(12) . . ?
C21B C19B C20B 108.24(11) . . ?
C21B C19B C22B 107.73(11) . . ?
C20B C19B C22B 108.12(10) . . ?
C21B C19B B1B 110.77(10) . . ?
C20B C19B B1B 110.12(10) . . ?
C22B C19B B1B 111.74(10) . . ?
C19B C20B H20D 109.5 . . ?
C19B C20B H20E 109.5 . . ?
H20D C20B H20E 109.5 . . ?
C19B C20B H20F 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
C19B C21B H21D 109.5 . . ?
C19B C21B H21E 109.5 . . ?
H21D C21B H21E 109.5 . . ?
C19B C21B H21F 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
C19B C22B H22D 109.5 . . ?
C19B C22B H22E 109.5 . . ?
H22D C22B H22E 109.5 . . ?
C19B C22B H22F 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
O3B C23B C24B 104.21(12) . . ?
O3B C23B H23C 110.9 . . ?
C24B C23B H23C 110.9 . . ?
O3B C23B H23D 110.9 . . ?
C24B C23B H23D 110.9 . . ?
H23C C23B H23D 108.9 . . ?
C23B C24B C25B 103.27(12) . . ?
C23B C24B H24C 111.1 . . ?
C25B C24B H24C 111.1 . . ?
C23B C24B H24D 111.1 . . ?
C25B C24B H24D 111.1 . . ?
H24C C24B H24D 109.1 . . ?
C26B C25B C24B 104.66(12) . . ?
C26B C25B H25C 110.8 . . ?
C24B C25B H25C 110.8 . . ?
C26B C25B H25D 110.8 . . ?
C24B C25B H25D 110.8 . . ?
H25C C25B H25D 108.9 . . ?
O3B C26B C25B 106.21(12) . . ?
O3B C26B H26C 110.5 . . ?
C25B C26B H26C 110.5 . . ?
O3B C26B H26D 110.5 . . ?
C25B C26B H26D 110.5 . . ?
H26C C26B H26D 108.7 . . ?
O4B C27B C28B 108.0(3) . . ?
O4B C27B H27C 110.1 . . ?
C28B C27B H27C 110.1 . . ?
O4B C27B H27D 110.1 . . ?
C28B C27B H27D 110.1 . . ?
H27C C27B H27D 108.4 . . ?
C27B C28B C29B 101.0(4) . . ?
C27B C28B H28C 111.6 . . ?
C29B C28B H28C 111.6 . . ?
C27B C28B H28D 111.6 . . ?
C29B C28B H28D 111.6 . . ?
H28C C28B H28D 109.4 . . ?
C30B C29B C28B 103.9(4) . . ?
C30B C29B H29C 111.0 . . ?
C28B C29B H29C 111.0 . . ?
C30B C29B H29D 111.0 . . ?
C28B C29B H29D 111.0 . . ?
H29C C29B H29D 109.0 . . ?
O4B C30B C29B 103.6(4) . . ?
O4B C30B H30C 111.0 . . ?
C29B C30B H30C 111.0 . . ?
O4B C30B H30D 111.0 . . ?
C29B C30B H30D 111.0 . . ?
H30C C30B H30D 109.0 . . ?
O4B C27D C28D 102.7(3) . . ?
O4B C27D H27E 111.2 . . ?
C28D C27D H27E 111.2 . . ?
O4B C27D H27F 111.2 . . ?
C28D C27D H27F 111.2 . . ?
H27E C27D H27F 109.1 . . ?
C27D C28D C29D 103.5(5) . . ?
C27D C28D H28E 111.1 . . ?
C29D C28D H28E 111.1 . . ?
C27D C28D H28F 111.1 . . ?
C29D C28D H28F 111.1 . . ?
H28E C28D H28F 109.0 . . ?
C30D C29D C28D 100.0(5) . . ?
C30D C29D H29E 111.8 . . ?
C28D C29D H29E 111.8 . . ?
C30D C29D H29F 111.8 . . ?
C28D C29D H29F 111.8 . . ?
H29E C29D H29F 109.5 . . ?
O4B C30D C29D 105.8(4) . . ?
O4B C30D H30E 110.6 . . ?
C29D C30D H30E 110.6 . . ?
O4B C30D H30F 110.6 . . ?
C29D C30D H30F 110.6 . . ?
H30E C30D H30F 108.7 . . ?
O1B B1B O2B 100.69(9) . . ?
O1B B1B C8B 108.03(10) . . ?
O2B B1B C8B 107.72(10) . . ?
O1B B1B C19B 110.18(10) . . ?
O2B B1B C19B 109.99(10) . . ?
C8B B1B C19B 118.70(10) . . ?
O1B B1B Li1B 50.49(8) . . ?
O2B B1B Li1B 50.21(7) . . ?
C8B B1B Li1B 119.62(10) . . ?
C19B B1B Li1B 121.68(10) . . ?
O4B Li1B O3B 111.96(12) . . ?
O4B Li1B O2B 116.39(13) . . ?
O3B Li1B O2B 120.49(13) . . ?
O4B Li1B O1B 111.88(12) . . ?
O3B Li1B O1B 116.24(13) . . ?
O2B Li1B O1B 74.78(9) . . ?
O4B Li1B B1B 121.49(11) . . ?
O3B Li1B B1B 126.14(12) . . ?
O2B Li1B B1B 37.54(6) . . ?
O1B Li1B B1B 37.25(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
O1A C1A 1.3612(15) . ?
O1A B1A 1.5143(16) . ?
O1A Li1A 2.062(2) . ?
O2A C18A 1.3572(15) . ?
O2A B1A 1.5109(16) . ?
O2A Li1A 2.145(3) . ?
O3A C26A 1.4367(17) . ?
O3A C23A 1.4378(16) . ?
O3A Li1A 1.938(2) . ?
O4A C30A 1.4439(17) . ?
O4A C27A 1.4559(17) . ?
O4A Li1A 2.062(3) . ?
O5A C34A 1.4499(14) . ?
O5A C31C 1.452(2) . ?
O5A C34C 1.453(2) . ?
O5A C31A 1.4569(14) . ?
O5A Li1A 2.002(3) . ?
C1A C2A 1.3932(18) . ?
C1A C6A 1.4169(17) . ?
C2A C3A 1.3897(19) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.388(2) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.385(2) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.4003(19) . ?
C5A H5A 0.9500 . ?
C6A C7A 1.4789(18) . ?
C7A C8A 1.4018(19) . ?
C7A C12A 1.4041(18) . ?
C8A C9A 1.4042(18) . ?
C8A B1A 1.5928(18) . ?
C9A C10A 1.4074(19) . ?
C9A C13A 1.480(2) . ?
C10A C11A 1.386(2) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.391(2) . ?
C11A H11A 0.9500 . ?
C12A H12A 0.9500 . ?
C13A C14A 1.4000(19) . ?
C13A C18A 1.4178(18) . ?
C14A C15A 1.384(2) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.389(2) . ?
C15A H15A 0.9500 . ?
C16A C17A 1.388(2) . ?
C16A H16A 0.9500 . ?
C17A C18A 1.3919(19) . ?
C17A H17A 0.9500 . ?
C19A C20A 1.532(2) . ?
C19A C21A 1.539(2) . ?
C19A C22A 1.541(2) . ?
C19A B1A 1.6452(19) . ?
C20A H20A 0.9800 . ?
C20A H20B 0.9800 . ?
C20A H20C 0.9800 . ?
C21A H21A 0.9800 . ?
C21A H21B 0.9800 . ?
C21A H21C 0.9800 . ?
C22A H22A 0.9800 . ?
C22A H22B 0.9800 . ?
C22A H22C 0.9800 . ?
C23A C24A 1.532(2) . ?
C23A H23A 0.9900 . ?
C23A H23B 0.9900 . ?
C24A C25A 1.540(2) . ?
C24A H24A 0.9900 . ?
C24A H24B 0.9900 . ?
C25A C26A 1.522(2) . ?
C25A H25A 0.9900 . ?
C25A H25B 0.9900 . ?
C26A H26A 0.9900 . ?
C26A H26B 0.9900 . ?
C27A C28A 1.541(2) . ?
C27A H27A 0.9900 . ?
C27A H27B 0.9900 . ?
C28A C29A 1.531(2) . ?
C28A H28A 0.9900 . ?
C28A H28B 0.9900 . ?
C29A C30A 1.492(2) . ?
C29A H29A 0.9900 . ?
C29A H29B 0.9900 . ?
C30A H30A 0.9900 . ?
C30A H30B 0.9900 . ?
C31A C32A 1.5128(18) . ?
C31A H31A 0.9900 . ?
C31A H31B 0.9900 . ?
C32A C33A 1.529(3) . ?
C32A H32A 0.9900 . ?
C32A H32B 0.9900 . ?
C33A C34A 1.5169(18) . ?
C33A H33A 0.9900 . ?
C33A H33B 0.9900 . ?
C34A H34A 0.9900 . ?
C34A H34B 0.9900 . ?
C31C C32C 1.515(2) . ?
C31C H31C 0.9900 . ?
C31C H31D 0.9900 . ?
C32C C33C 1.529(4) . ?
C32C H32C 0.9900 . ?
C32C H32D 0.9900 . ?
C33C C34C 1.515(2) . ?
C33C H33C 0.9900 . ?
C33C H33D 0.9900 . ?
C34C Li1A 2.789(19) . ?
C34C H34C 0.9900 . ?
C34C H34D 0.9900 . ?
B1A Li1A 2.705(3) . ?
O1B C1B 1.3611(15) . ?
O1B B1B 1.5178(16) . ?
O1B Li1B 1.935(2) . ?
O2B C18B 1.3630(15) . ?
O2B B1B 1.5282(16) . ?
O2B Li1B 1.927(2) . ?
O3B C23B 1.4340(16) . ?
O3B C26B 1.4449(17) . ?
O3B Li1B 1.892(2) . ?
O4B C27D 1.4471(19) . ?
O4B C27B 1.4473(19) . ?
O4B C30B 1.4481(19) . ?
O4B C30D 1.449(2) . ?
O4B Li1B 1.886(3) . ?
C1B C2B 1.3949(19) . ?
C1B C6B 1.4142(19) . ?
C2B C3B 1.386(2) . ?
C2B H2B 0.9500 . ?
C3B C4B 1.390(2) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.384(2) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.4049(19) . ?
C5B H5B 0.9500 . ?
C6B C7B 1.4802(19) . ?
C7B C8B 1.4045(18) . ?
C7B C12B 1.4048(19) . ?
C8B C9B 1.4058(18) . ?
C8B B1B 1.5881(18) . ?
C9B C10B 1.4022(18) . ?
C9B C13B 1.4815(18) . ?
C10B C11B 1.390(2) . ?
C10B H10B 0.9500 . ?
C11B C12B 1.385(2) . ?
C11B H11B 0.9500 . ?
C12B H12B 0.9500 . ?
C13B C14B 1.4002(18) . ?
C13B C18B 1.4131(18) . ?
C14B C15B 1.384(2) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.390(2) . ?
C15B H15B 0.9500 . ?
C16B C17B 1.3876(19) . ?
C16B H16B 0.9500 . ?
C17B C18B 1.3936(18) . ?
C17B H17B 0.9500 . ?
C19B C21B 1.5359(18) . ?
C19B C20B 1.5364(18) . ?
C19B C22B 1.5368(18) . ?
C19B B1B 1.6301(19) . ?
C20B H20D 0.9800 . ?
C20B H20E 0.9800 . ?
C20B H20F 0.9800 . ?
C21B H21D 0.9800 . ?
C21B H21E 0.9800 . ?
C21B H21F 0.9800 . ?
C22B H22D 0.9800 . ?
C22B H22E 0.9800 . ?
C22B H22F 0.9800 . ?
C23B C24B 1.499(2) . ?
C23B H23C 0.9900 . ?
C23B H23D 0.9900 . ?
C24B C25B 1.531(2) . ?
C24B H24C 0.9900 . ?
C24B H24D 0.9900 . ?
C25B C26B 1.520(2) . ?
C25B H25C 0.9900 . ?
C25B H25D 0.9900 . ?
C26B H26C 0.9900 . ?
C26B H26D 0.9900 . ?
C27B C28B 1.518(3) . ?
C27B H27C 0.9900 . ?
C27B H27D 0.9900 . ?
C28B C29B 1.520(4) . ?
C28B H28C 0.9900 . ?
C28B H28D 0.9900 . ?
C29B C30B 1.519(3) . ?
C29B H29C 0.9900 . ?
C29B H29D 0.9900 . ?
C30B H30C 0.9900 . ?
C30B H30D 0.9900 . ?
C27D C28D 1.519(3) . ?
C27D H27E 0.9900 . ?
C27D H27F 0.9900 . ?
C28D C29D 1.520(4) . ?
C28D H28E 0.9900 . ?
C28D H28F 0.9900 . ?
C29D C30D 1.519(3) . ?
C29D H29E 0.9900 . ?
C29D H29F 0.9900 . ?
C30D H30E 0.9900 . ?
C30D H30F 0.9900 . ?
B1B Li1B 2.506(3) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
B1A O1A C1A C2A -150.92(11) . . . . ?
Li1A O1A C1A C2A 73.94(17) . . . . ?
B1A O1A C1A C6A 28.78(16) . . . . ?
Li1A O1A C1A C6A -106.36(15) . . . . ?
O1A C1A C2A C3A 176.22(12) . . . . ?
C6A C1A C2A C3A -3.49(19) . . . . ?
C1A C2A C3A C4A 1.4(2) . . . . ?
C2A C3A C4A C5A 1.0(2) . . . . ?
C3A C4A C5A C6A -1.3(2) . . . . ?
C4A C5A C6A C1A -0.82(19) . . . . ?
C4A C5A C6A C7A 177.97(12) . . . . ?
O1A C1A C6A C5A -176.53(11) . . . . ?
C2A C1A C6A C5A 3.16(18) . . . . ?
O1A C1A C6A C7A 4.64(18) . . . . ?
C2A C1A C6A C7A -175.67(11) . . . . ?
C5A C6A C7A C8A 163.41(12) . . . . ?
C1A C6A C7A C8A -17.82(17) . . . . ?
C5A C6A C7A C12A -20.71(19) . . . . ?
C1A C6A C7A C12A 158.05(12) . . . . ?
C12A C7A C8A C9A -3.65(18) . . . . ?
C6A C7A C8A C9A 172.34(11) . . . . ?
C12A C7A C8A B1A -177.80(11) . . . . ?
C6A C7A C8A B1A -1.81(17) . . . . ?
C7A C8A C9A C10A 5.42(18) . . . . ?
B1A C8A C9A C10A 179.63(12) . . . . ?
C7A C8A C9A C13A -168.79(11) . . . . ?
B1A C8A C9A C13A 5.42(17) . . . . ?
C8A C9A C10A C11A -3.0(2) . . . . ?
C13A C9A C10A C11A 170.90(13) . . . . ?
C9A C10A C11A C12A -1.3(2) . . . . ?
C10A C11A C12A C7A 3.1(2) . . . . ?
C8A C7A C12A C11A -0.62(19) . . . . ?
C6A C7A C12A C11A -176.40(12) . . . . ?
C8A C9A C13A C14A -165.55(12) . . . . ?
C10A C9A C13A C14A 20.5(2) . . . . ?
C8A C9A C13A C18A 17.98(17) . . . . ?
C10A C9A C13A C18A -156.01(13) . . . . ?
C18A C13A C14A C15A 1.2(2) . . . . ?
C9A C13A C14A C15A -175.36(13) . . . . ?
C13A C14A C15A C16A 2.0(2) . . . . ?
C14A C15A C16A C17A -2.3(2) . . . . ?
C15A C16A C17A C18A -0.7(2) . . . . ?
B1A O2A C18A C17A 152.76(11) . . . . ?
Li1A O2A C18A C17A -72.52(19) . . . . ?
B1A O2A C18A C13A -27.08(16) . . . . ?
Li1A O2A C18A C13A 107.63(16) . . . . ?
C16A C17A C18A O2A -175.91(12) . . . . ?
C16A C17A C18A C13A 3.9(2) . . . . ?
C14A C13A C18A O2A 175.74(11) . . . . ?
C9A C13A C18A O2A -7.61(18) . . . . ?
C14A C13A C18A C17A -4.10(18) . . . . ?
C9A C13A C18A C17A 172.56(12) . . . . ?
C26A O3A C23A C24A -33.39(14) . . . . ?
Li1A O3A C23A C24A 123.46(13) . . . . ?
O3A C23A C24A C25A 14.46(14) . . . . ?
C23A C24A C25A C26A 8.35(14) . . . . ?
C23A O3A C26A C25A 38.92(14) . . . . ?
Li1A O3A C26A C25A -117.14(14) . . . . ?
C24A C25A C26A O3A -28.48(14) . . . . ?
C30A O4A C27A C28A -13.00(15) . . . . ?
Li1A O4A C27A C28A 151.82(12) . . . . ?
O4A C27A C28A C29A 32.80(15) . . . . ?
C27A C28A C29A C30A -40.10(15) . . . . ?
C27A O4A C30A C29A -12.80(15) . . . . ?
Li1A O4A C30A C29A -178.63(12) . . . . ?
C28A C29A C30A O4A 33.05(15) . . . . ?
C34A O5A C31A C32A -21.05(18) . . . . ?
Li1A O5A C31A C32A -168.18(13) . . . . ?
O5A C31A C32A C33A 35.4(2) . . . . ?
C31A C32A C33A C34A -35.9(3) . . . . ?
C31A O5A C34A C33A -2.3(3) . . . . ?
Li1A O5A C34A C33A 145.3(2) . . . . ?
C32A C33A C34A O5A 24.2(3) . . . . ?
C34C O5A C31C C32C 48(2) . . . . ?
Li1A O5A C31C C32C -125.8(10) . . . . ?
O5A C31C C32C C33C -56(2) . . . . ?
C31C C32C C33C C34C 52(4) . . . . ?
C31C O5A C34C C33C -17(3) . . . . ?
Li1A O5A C34C C33C 159(3) . . . . ?
C31C O5A C34C Li1A -176.0(14) . . . . ?
C32C C33C C34C O5A -22(4) . . . . ?
C32C C33C C34C Li1A -1(6) . . . . ?
C18A O2A B1A O1A 159.07(10) . . . . ?
Li1A O2A B1A O1A 7.01(10) . . . . ?
C18A O2A B1A C8A 45.86(14) . . . . ?
Li1A O2A B1A C8A -106.19(11) . . . . ?
C18A O2A B1A C19A -83.88(13) . . . . ?
Li1A O2A B1A C19A 124.07(11) . . . . ?
C18A O2A B1A Li1A 152.05(12) . . . . ?
C1A O1A B1A O2A -156.76(10) . . . . ?
Li1A O1A B1A O2A -7.34(11) . . . . ?
C1A O1A B1A C8A -43.72(14) . . . . ?
Li1A O1A B1A C8A 105.70(11) . . . . ?
C1A O1A B1A C19A 86.03(13) . . . . ?
Li1A O1A B1A C19A -124.55(11) . . . . ?
C1A O1A B1A Li1A -149.42(13) . . . . ?
C7A C8A B1A O2A 138.92(11) . . . . ?
C9A C8A B1A O2A -35.26(15) . . . . ?
C7A C8A B1A O1A 30.49(15) . . . . ?
C9A C8A B1A O1A -143.69(11) . . . . ?
C7A C8A B1A C19A -95.24(14) . . . . ?
C9A C8A B1A C19A 90.58(14) . . . . ?
C7A C8A B1A Li1A 83.01(14) . . . . ?
C9A C8A B1A Li1A -91.17(13) . . . . ?
C20A C19A B1A O2A -48.52(15) . . . . ?
C21A C19A B1A O2A -169.49(11) . . . . ?
C22A C19A B1A O2A 71.90(15) . . . . ?
C20A C19A B1A O1A 62.56(15) . . . . ?
C21A C19A B1A O1A -58.41(14) . . . . ?
C22A C19A B1A O1A -177.01(12) . . . . ?
C20A C19A B1A C8A -172.92(12) . . . . ?
C21A C19A B1A C8A 66.11(15) . . . . ?
C22A C19A B1A C8A -52.50(17) . . . . ?
C20A C19A B1A Li1A 9.14(18) . . . . ?
C21A C19A B1A Li1A -111.83(14) . . . . ?
C22A C19A B1A Li1A 129.56(14) . . . . ?
B1B O1B C1B C2B -157.92(12) . . . . ?
Li1B O1B C1B C2B 64.4(2) . . . . ?
B1B O1B C1B C6B 22.88(18) . . . . ?
Li1B O1B C1B C6B -114.81(17) . . . . ?
O1B C1B C2B C3B 179.42(12) . . . . ?
C6B C1B C2B C3B -1.4(2) . . . . ?
C1B C2B C3B C4B -0.9(2) . . . . ?
C2B C3B C4B C5B 1.5(2) . . . . ?
C3B C4B C5B C6B 0.2(2) . . . . ?
C4B C5B C6B C1B -2.4(2) . . . . ?
C4B C5B C6B C7B 172.17(13) . . . . ?
O1B C1B C6B C5B -177.90(12) . . . . ?
C2B C1B C6B C5B 2.93(19) . . . . ?
O1B C1B C6B C7B 7.36(19) . . . . ?
C2B C1B C6B C7B -171.81(12) . . . . ?
C5B C6B C7B C8B 171.03(13) . . . . ?
C1B C6B C7B C8B -14.56(18) . . . . ?
C5B C6B C7B C12B -15.9(2) . . . . ?
C1B C6B C7B C12B 158.55(13) . . . . ?
C12B C7B C8B C9B -6.56(19) . . . . ?
C6B C7B C8B C9B 166.79(12) . . . . ?
C12B C7B C8B B1B 179.19(12) . . . . ?
C6B C7B C8B B1B -7.46(18) . . . . ?
C7B C8B C9B C10B 4.40(19) . . . . ?
B1B C8B C9B C10B 178.68(12) . . . . ?
C7B C8B C9B C13B -170.69(11) . . . . ?
B1B C8B C9B C13B 3.59(17) . . . . ?
C8B C9B C10B C11B 0.4(2) . . . . ?
C13B C9B C10B C11B 175.20(13) . . . . ?
C9B C10B C11B C12B -3.0(2) . . . . ?
C10B C11B C12B C7B 0.8(2) . . . . ?
C8B C7B C12B C11B 4.0(2) . . . . ?
C6B C7B C12B C11B -169.01(13) . . . . ?
C10B C9B C13B C14B 20.9(2) . . . . ?
C8B C9B C13B C14B -164.10(12) . . . . ?
C10B C9B C13B C18B -156.62(13) . . . . ?
C8B C9B C13B C18B 18.33(18) . . . . ?
C18B C13B C14B C15B 2.0(2) . . . . ?
C9B C13B C14B C15B -175.59(13) . . . . ?
C13B C14B C15B C16B 0.6(2) . . . . ?
C14B C15B C16B C17B -1.9(2) . . . . ?
C15B C16B C17B C18B 0.6(2) . . . . ?
B1B O2B C18B C17B 150.89(11) . . . . ?
Li1B O2B C18B C17B -65.3(2) . . . . ?
B1B O2B C18B C13B -28.90(16) . . . . ?
Li1B O2B C18B C13B 114.92(18) . . . . ?
C16B C17B C18B O2B -177.79(12) . . . . ?
C16B C17B C18B C13B 2.0(2) . . . . ?
C14B C13B C18B O2B 176.52(11) . . . . ?
C9B C13B C18B O2B -5.79(18) . . . . ?
C14B C13B C18B C17B -3.27(18) . . . . ?
C9B C13B C18B C17B 174.43(12) . . . . ?
C26B O3B C23B C24B 39.52(16) . . . . ?
Li1B O3B C23B C24B -152.76(15) . . . . ?
O3B C23B C24B C25B -35.26(17) . . . . ?
C23B C24B C25B C26B 18.47(18) . . . . ?
C23B O3B C26B C25B -27.24(17) . . . . ?
Li1B O3B C26B C25B 163.89(14) . . . . ?
C24B C25B C26B O3B 4.45(18) . . . . ?
C30B O4B C27B C28B -1.0(8) . . . . ?
Li1B O4B C27B C28B 155.5(4) . . . . ?
O4B C27B C28B C29B 23.2(9) . . . . ?
C27B C28B C29B C30B -35.9(8) . . . . ?
C27B O4B C30B C29B -21.9(6) . . . . ?
Li1B O4B C30B C29B -177.7(3) . . . . ?
C28B C29B C30B O4B 36.3(6) . . . . ?
C30D O4B C27D C28D 16.1(8) . . . . ?
Li1B O4B C27D C28D 179.0(3) . . . . ?
O4B C27D C28D C29D -36.0(9) . . . . ?
C27D C28D C29D C30D 41.2(8) . . . . ?
C27D O4B C30D C29D 10.0(7) . . . . ?
Li1B O4B C30D C29D -154.7(4) . . . . ?
C28D C29D C30D O4B -31.4(7) . . . . ?
C1B O1B B1B O2B -153.31(10) . . . . ?
Li1B O1B B1B O2B 1.13(11) . . . . ?
C1B O1B B1B C8B -40.53(15) . . . . ?
Li1B O1B B1B C8B 113.90(11) . . . . ?
C1B O1B B1B C19B 90.59(13) . . . . ?
Li1B O1B B1B C19B -114.97(11) . . . . ?
C1B O1B B1B Li1B -154.44(14) . . . . ?
C18B O2B B1B O1B 159.00(10) . . . . ?
Li1B O2B B1B O1B -1.13(11) . . . . ?
C18B O2B B1B C8B 45.99(14) . . . . ?
Li1B O2B B1B C8B -114.15(11) . . . . ?
C18B O2B B1B C19B -84.75(13) . . . . ?
Li1B O2B B1B C19B 115.11(11) . . . . ?
C18B O2B B1B Li1B 160.14(13) . . . . ?
C7B C8B B1B O1B 32.89(15) . . . . ?
C9B C8B B1B O1B -141.38(11) . . . . ?
C7B C8B B1B O2B 140.87(11) . . . . ?
C9B C8B B1B O2B -33.40(15) . . . . ?
C7B C8B B1B C19B -93.40(14) . . . . ?
C9B C8B B1B C19B 92.33(14) . . . . ?
C7B C8B B1B Li1B 87.12(14) . . . . ?
C9B C8B B1B Li1B -87.15(14) . . . . ?
C21B C19B B1B O1B -62.10(13) . . . . ?
C20B C19B B1B O1B 57.60(13) . . . . ?
C22B C19B B1B O1B 177.77(10) . . . . ?
C21B C19B B1B O2B -172.22(10) . . . . ?
C20B C19B B1B O2B -52.52(13) . . . . ?
C22B C19B B1B O2B 67.65(13) . . . . ?
C21B C19B B1B C8B 63.15(15) . . . . ?
C20B C19B B1B C8B -177.15(11) . . . . ?
C22B C19B B1B C8B -56.98(15) . . . . ?
C21B C19B B1B Li1B -117.38(12) . . . . ?
C20B C19B B1B Li1B 2.32(15) . . . . ?
C22B C19B B1B Li1B 122.50(12) . . . . ?
C27D O4B Li1B O3B 14.3(7) . . . . ?
C27B O4B Li1B O3B 3.5(6) . . . . ?
C30B O4B Li1B O3B 156.4(4) . . . . ?
C30D O4B Li1B O3B 176.0(4) . . . . ?
C27D O4B Li1B O2B 158.5(7) . . . . ?
C27B O4B Li1B O2B 147.7(6) . . . . ?
C30B O4B Li1B O2B -59.4(4) . . . . ?
C30D O4B Li1B O2B -39.9(4) . . . . ?
C27D O4B Li1B O1B -118.2(7) . . . . ?
C27B O4B Li1B O1B -129.0(6) . . . . ?
C30B O4B Li1B O1B 23.9(4) . . . . ?
C30D O4B Li1B O1B 43.4(4) . . . . ?
C27D O4B Li1B B1B -158.7(7) . . . . ?
C27B O4B Li1B B1B -169.6(6) . . . . ?
C30B O4B Li1B B1B -16.7(4) . . . . ?
C30D O4B Li1B B1B 2.9(4) . . . . ?
C23B O3B Li1B O4B 115.50(16) . . . . ?
C26B O3B Li1B O4B -78.44(18) . . . . ?
C23B O3B Li1B O2B -27.0(2) . . . . ?
C26B O3B Li1B O2B 139.03(15) . . . . ?
C23B O3B Li1B O1B -114.19(16) . . . . ?
C26B O3B Li1B O1B 51.86(19) . . . . ?
C23B O3B Li1B B1B -71.8(2) . . . . ?
C26B O3B Li1B B1B 94.22(17) . . . . ?
