#------------------------------------------------------------------------------
#$Date: 2021-11-16 01:22:28 +0200 (Tue, 16 Nov 2021) $
#$Revision: 270666 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/52/1565236.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_1565236
loop_
_publ_author_name
'Oishi, Takumi'
'Lugo-Fuentes, Leonardo I.'
'Jing, Yichuan'
'Jimenez-Halla, Jose Oscar Carlos'
'Barroso-Flores, Joaquín'
'Nakamoto, Masaaki'
'Yamamoto, Yohsuke'
'Tsunoji, Nao'
'Shang, Rong'
_publ_section_title
;
 Proton to Hydride Umpolung at a Phosphonium Center Via Electron Relay: A
 New Strategy for Main-Group Based Water Reduction
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC05135K
_journal_year                    2021
_chemical_formula_sum            'C22 H29 B2 Cl0.25 Li2.25 O P'
_chemical_formula_weight         386.52
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/5
_audit_update_record
;
2021-07-14 deposited with the CCDC.	2021-11-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.257(4)
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   28.597(6)
_cell_length_b                   14.635(3)
_cell_length_c                   23.112(4)
_cell_measurement_reflns_used    9974
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.19
_cell_measurement_theta_min      2.26
_cell_volume                     9286(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/5 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0521
_diffrn_reflns_av_unetI/netI     0.0414
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            54701
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         28.010
_diffrn_reflns_theta_min         1.717
_exptl_absorpt_coefficient_mu    0.155
_exptl_absorpt_correction_T_max  0.969
_exptl_absorpt_correction_T_min  0.866
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.106
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3280
_exptl_crystal_size_max          0.344
_exptl_crystal_size_mid          0.254
_exptl_crystal_size_min          0.204
_refine_diff_density_max         1.208
_refine_diff_density_min         -0.906
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     575
_refine_ls_number_reflns         11216
_refine_ls_number_restraints     193
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.1037
_refine_ls_R_factor_gt           0.0761
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1527P)²+13.8358P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2264
_refine_ls_wR_factor_ref         0.2533
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8071
_reflns_number_total             11216
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc05135k2.cif
_cod_data_source_block           1Int
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1565236
_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   0.949
_shelx_estimated_absorpt_t_max   0.969
_shelxl_version_number           2014/5
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
Cl1 Cl 0.5000 0.47595(7) 0.2500 0.0414(2) Uani 1 2 d S T P . .
P1 P 0.59560(2) 0.20030(5) 0.12430(3) 0.02909(18) Uani 1 1 d . . . . .
P2 P 0.63343(3) 0.39586(5) 0.36152(3) 0.0358(2) Uani 1 1 d . . . . .
B11 B 0.51338(11) 0.3439(2) 0.11878(13) 0.0308(6) Uani 1 1 d . . . . .
B12 B 0.52857(12) 0.0514(2) 0.16751(14) 0.0331(6) Uani 1 1 d . . . . .
H65 H 0.5215(12) 0.018(2) 0.2040(16) 0.050(10) Uiso 1 1 d . . . . .
H66 H 0.5003(12) 0.031(2) 0.1283(15) 0.043(9) Uiso 1 1 d . . . . .
H67 H 0.5928(12) 0.420(2) 0.2391(15) 0.043(9) Uiso 1 1 d . . . . .
H68 H 0.6446(14) 0.385(3) 0.2129(18) 0.063(11) Uiso 1 1 d . . . . .
H69 H 0.6160(12) 0.494(2) 0.1856(16) 0.048(9) Uiso 1 1 d . . . . .
H70 H 0.5643(12) 0.141(2) 0.3086(15) 0.044(9) Uiso 1 1 d . . . . .
H71 H 0.5706(12) 0.239(2) 0.3618(15) 0.044(9) Uiso 1 1 d . . . . .
H72 H 0.5491(12) 0.256(2) 0.2758(15) 0.043(9) Uiso 1 1 d . . . . .
B21 B 0.62856(16) 0.4524(3) 0.22723(17) 0.0540(10) Uani 1 1 d . . . . .
B22 B 0.57783(11) 0.2115(2) 0.31385(13) 0.0310(6) Uani 1 1 d . . . . .
Li1 Li 0.5946(2) 0.3000(4) 0.2127(2) 0.0500(13) Uani 1 1 d . . . . .
Li2 Li 0.54275(17) 0.3679(3) 0.3212(2) 0.0376(10) Uani 1 1 d . . . . .
Li3 Li 0.5454(2) 0.4926(4) 0.1724(3) 0.0585(15) Uani 1 1 d . . . . .
Li4 Li 0.5466(3) 0.1257(5) 0.3919(3) 0.0638(17) Uani 1 1 d . . . . .
Li5 Li 0.5000 0.1134(5) 0.2500 0.0378(14) Uani 1 2 d S T P . .
C1 C 0.53733(10) 0.19780(17) 0.06538(11) 0.0297(5) Uani 1 1 d . . . . .
C2 C 0.50226(9) 0.26436(17) 0.06795(11) 0.0286(5) Uani 1 1 d . . . . .
C3 C 0.45676(10) 0.2577(2) 0.02505(12) 0.0366(6) Uani 1 1 d . . . . .
H3 H 0.4322 0.3010 0.0257 0.044 Uiso 1 1 calc R U . . .
C4 C 0.44664(12) 0.1891(2) -0.01863(13) 0.0447(7) Uani 1 1 d . . . . .
H4 H 0.4154 0.1862 -0.0470 0.054 Uiso 1 1 calc R U . . .
C5 C 0.48175(13) 0.1253(2) -0.02088(13) 0.0453(7) Uani 1 1 d . . . . .
H5 H 0.4750 0.0792 -0.0510 0.054 Uiso 1 1 calc R U . . .
C6 C 0.52690(11) 0.12947(19) 0.02140(12) 0.0379(6) Uani 1 1 d . . . . .
H6 H 0.5511 0.0854 0.0205 0.045 Uiso 1 1 calc R U . . .
C7 C 0.61207(10) 0.07997(19) 0.13848(12) 0.0339(6) Uani 1 1 d . . . . .
C8 C 0.58136(10) 0.02328(18) 0.16143(11) 0.0324(5) Uani 1 1 d . . . . .
C9 C 0.59872(12) -0.0644(2) 0.17936(15) 0.0460(7) Uani 1 1 d . . . . .
H9 H 0.5789 -0.1046 0.1946 0.055 Uiso 1 1 calc R U . . .
C10 C 0.64369(15) -0.0952(3) 0.1759(2) 0.0680(11) Uani 1 1 d . . . . .
H10 H 0.6541 -0.1555 0.1884 0.082 Uiso 1 1 calc R U . . .
C11 C 0.67290(14) -0.0384(3) 0.1543(2) 0.0747(13) Uani 1 1 d . . . . .
H11 H 0.7041 -0.0588 0.1527 0.090 Uiso 1 1 calc R U . . .
C12 C 0.65709(12) 0.0489(2) 0.13476(17) 0.0516(8) Uani 1 1 d . . . . .
H12 H 0.6771 0.0876 0.1188 0.062 Uiso 1 1 calc R U . . .
C13 C 0.63889(10) 0.2465(2) 0.08618(13) 0.0376(6) Uani 1 1 d . . . . .
C14 C 0.63254(15) 0.2430(3) 0.02437(16) 0.0620(10) Uani 1 1 d . . . . .
H14 H 0.6044 0.2143 -0.0010 0.074 Uiso 1 1 calc R U . . .
C15 C 0.66730(17) 0.2815(3) -0.00086(19) 0.0732(12) Uani 1 1 d . . . . .
H15 H 0.6628 0.2774 -0.0431 0.088 Uiso 1 1 calc R U . . .
C16 C 0.70684(14) 0.3240(3) 0.03406(19) 0.0608(10) Uani 1 1 d . . . . .
H16 H 0.7303 0.3493 0.0166 0.073 Uiso 1 1 calc R U . . .
C17 C 0.71325(13) 0.3309(3) 0.0947(2) 0.0590(9) Uani 1 1 d . . . . .
H17 H 0.7409 0.3619 0.1192 0.071 Uiso 1 1 calc R U . . .
C18 C 0.67945(12) 0.2928(2) 0.12085(16) 0.0473(7) Uani 1 1 d . . . . .
H18 H 0.6842 0.2985 0.1631 0.057 Uiso 1 1 calc R U . . .
C21 C 0.66728(11) 0.4935(2) 0.34334(13) 0.0418(7) Uani 1 1 d . . . . .
C22 C 0.66110(12) 0.5131(3) 0.28217(14) 0.0497(8) Uani 1 1 d . . . . .
C23 C 0.68586(15) 0.5900(3) 0.27006(16) 0.0628(11) Uani 1 1 d . . . . .
H23 H 0.6827 0.6052 0.2292 0.075 Uiso 1 1 calc R U . . .
C24 C 0.71460(14) 0.6447(3) 0.31441(17) 0.0616(10) Uani 1 1 d . . . . .
H24 H 0.7304 0.6968 0.3040 0.074 Uiso 1 1 calc R U . . .
C25 C 0.72022(13) 0.6234(3) 0.37407(16) 0.0545(9) Uani 1 1 d . . . . .
H25 H 0.7400 0.6605 0.4052 0.065 Uiso 1 1 calc R U . . .
C26 C 0.69690(11) 0.5477(2) 0.38818(14) 0.0439(7) Uani 1 1 d . . . . .
H26 H 0.7012 0.5323 0.4293 0.053 Uiso 1 1 calc R U . . .
C27 C 0.66235(10) 0.2980(2) 0.33609(12) 0.0357(6) Uani 1 1 d . . . . .
C28 C 0.63379(9) 0.22053(19) 0.31340(11) 0.0308(5) Uani 1 1 d . . . . .
C29 C 0.65661(11) 0.1509(2) 0.28988(12) 0.0375(6) Uani 1 1 d . . . . .
H29 H 0.6386 0.0974 0.2745 0.045 Uiso 1 1 calc R U . . .
C30 C 0.70469(12) 0.1573(2) 0.28824(14) 0.0467(7) Uani 1 1 d . . . . .
H30 H 0.7187 0.1091 0.2712 0.056 Uiso 1 1 calc R U . . .
C31 C 0.73169(12) 0.2323(3) 0.31093(16) 0.0524(8) Uani 1 1 d . . . . .
H31 H 0.7647 0.2361 0.3104 0.063 Uiso 1 1 calc R U . . .
C32 C 0.71094(11) 0.3025(3) 0.33459(15) 0.0495(8) Uani 1 1 d . . . . .
H32 H 0.7298 0.3550 0.3502 0.059 Uiso 1 1 calc R U . . .
C33 C 0.65331(11) 0.3903(2) 0.44380(13) 0.0416(7) Uani 1 1 d . . . . .
C34 C 0.68417(17) 0.3255(4) 0.47603(17) 0.0774(13) Uani 1 1 d . . . . .
H34 H 0.6977 0.2806 0.4557 0.093 Uiso 1 1 calc R U . . .
C35 C 0.6958(2) 0.3252(5) 0.5385(2) 0.120(3) Uani 1 1 d . . . . .
H35 H 0.7179 0.2808 0.5606 0.144 Uiso 1 1 calc R U . . .
C36 C 0.6760(2) 0.3875(4) 0.56843(19) 0.0901(16) Uani 1 1 d . . . . .
H36 H 0.6842 0.3859 0.6112 0.108 Uiso 1 1 calc R U . . .
C37 C 0.64462(15) 0.4522(3) 0.53753(16) 0.0599(10) Uani 1 1 d . . . . .
H37 H 0.6307 0.4958 0.5583 0.072 Uiso 1 1 calc R U . . .
C38 C 0.63334(13) 0.4530(2) 0.47537(15) 0.0488(8) Uani 1 1 d . . . . .
H38 H 0.6113 0.4976 0.4535 0.059 Uiso 1 1 calc R U . . .
O2 O 0.60493(12) 0.0446(3) 0.42296(16) 0.0843(9) Uani 1 1 d D U . . .
C51 C 0.6132(8) -0.0463(8) 0.4051(11) 0.1116(15) Uani 0.357(9) 1 d D U P A 1
H51A H 0.6210 -0.0857 0.4414 0.134 Uiso 0.357(9) 1 calc R U P A 1
H51B H 0.5824 -0.0693 0.3775 0.134 Uiso 0.357(9) 1 calc R U P A 1
C52 C 0.6465(6) -0.0553(14) 0.3795(9) 0.1116(15) Uani 0.357(9) 1 d D U P A 1
H52A H 0.6348 -0.0335 0.3378 0.167 Uiso 0.357(9) 1 calc R U P A 1
H52B H 0.6555 -0.1199 0.3796 0.167 Uiso 0.357(9) 1 calc R U P A 1
H52C H 0.6750 -0.0195 0.4012 0.167 Uiso 0.357(9) 1 calc R U P A 1
C51A C 0.6021(5) -0.0517(6) 0.4134(6) 0.1116(15) Uani 0.643(9) 1 d D U P A 2
H51C H 0.5699 -0.0737 0.4156 0.134 Uiso 0.643(9) 1 calc R U P A 2
H51D H 0.6274 -0.0821 0.4458 0.134 Uiso 0.643(9) 1 calc R U P A 2
C52A C 0.6089(4) -0.0784(7) 0.3530(5) 0.1116(15) Uani 0.643(9) 1 d D U P A 2
H52D H 0.6009 -0.1432 0.3453 0.167 Uiso 0.643(9) 1 calc R U P A 2
H52E H 0.6429 -0.0680 0.3535 0.167 Uiso 0.643(9) 1 calc R U P A 2
H52F H 0.5874 -0.0414 0.3212 0.167 Uiso 0.643(9) 1 calc R U P A 2
C53 C 0.6447(5) 0.0569(11) 0.4735(7) 0.1116(15) Uani 0.484(8) 1 d . U P A 1
H53A H 0.6372 0.1220 0.4785 0.134 Uiso 0.484(8) 1 calc R U P A 1
H53B H 0.6290 0.0252 0.5011 0.134 Uiso 0.484(8) 1 calc R U P A 1
C54 C 0.6800(5) 0.0598(10) 0.5062(7) 0.1116(15) Uani 0.484(8) 1 d . U P A 1
H54A H 0.6951 -0.0009 0.5104 0.167 Uiso 0.484(8) 1 calc R U P A 1
H54B H 0.6763 0.0793 0.5453 0.167 Uiso 0.484(8) 1 calc R U P A 1
H54C H 0.7007 0.1035 0.4928 0.167 Uiso 0.484(8) 1 calc R U P A 1
C53A C 0.6514(4) 0.0932(10) 0.4463(7) 0.1116(15) Uani 0.516(8) 1 d . U P A 2
H53C H 0.6526 0.1404 0.4161 0.134 Uiso 0.516(8) 1 calc R U P A 2
H53D H 0.6494 0.1262 0.4829 0.134 Uiso 0.516(8) 1 calc R U P A 2
C54A C 0.6929(4) 0.0519(10) 0.4600(7) 0.1116(15) Uani 0.516(8) 1 d . U P A 2
H54D H 0.6943 0.0080 0.4925 0.167 Uiso 0.516(8) 1 calc R U P A 2
H54E H 0.7191 0.0968 0.4734 0.167 Uiso 0.516(8) 1 calc R U P A 2
H54F H 0.6968 0.0195 0.4245 0.167 Uiso 0.516(8) 1 calc R U P A 2
O1 O 0.52635(18) 0.6079(2) 0.13417(18) 0.1036(12) Uani 1 1 d D U . . .
C41 C 0.4847(3) 0.6236(5) 0.0785(4) 0.137(2) Uani 1 1 d . U . . .
H41A H 0.4533 0.6139 0.0878 0.165 Uiso 1 1 calc R U . . .
H41B H 0.4855 0.6871 0.0642 0.165 Uiso 1 1 calc R U . . .
C42 C 0.4892(5) 0.5579(8) 0.0306(5) 0.215(5) Uani 1 1 d . U . . .
H42A H 0.4746 0.4992 0.0363 0.322 Uiso 1 1 calc R U . . .
H42B H 0.5237 0.5488 0.0333 0.322 Uiso 1 1 calc R U . . .
H42C H 0.4723 0.5826 -0.0092 0.322 Uiso 1 1 calc R U . . .
C43 C 0.5647(5) 0.6799(7) 0.1592(5) 0.097(3) Uani 0.468(11) 1 d D U P B 1
H43A H 0.5963 0.6603 0.1538 0.116 Uiso 0.468(11) 1 calc R U P B 1
H43B H 0.5552 0.7383 0.1374 0.116 Uiso 0.468(11) 1 calc R U P B 1
C43A C 0.5211(5) 0.6927(7) 0.1676(5) 0.115(3) Uani 0.532(11) 1 d D U P B 2
H43C H 0.4913 0.6905 0.1812 0.138 Uiso 0.532(11) 1 calc R U P B 2
H43D H 0.5199 0.7476 0.1422 0.138 Uiso 0.532(11) 1 calc R U P B 2
C44 C 0.5693(3) 0.6927(4) 0.2241(4) 0.129(3) Uani 1 1 d D . . . .
H44A H 0.5374 0.7083 0.2293 0.193 Uiso 1 1 calc R U . B 1
H44B H 0.5924 0.7422 0.2400 0.193 Uiso 1 1 calc R U . B 1
H44C H 0.5811 0.6360 0.2458 0.193 Uiso 1 1 calc R U . B 1
H61_2 H 0.4798(11) 0.394(2) 0.1106(13) 0.032(7) Uiso 1 1 d . . . . .
H62_2 H 0.5156(12) 0.312(2) 0.1673(15) 0.040(8) Uiso 1 1 d . . . . .
H63_2 H 0.5505(10) 0.3862(19) 0.1202(12) 0.026(7) Uiso 1 1 d . . . . .
H644_2 H 0.5258(10) 0.1289(19) 0.1774(12) 0.027(7) Uiso 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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
Li2 Cl1 Li2 95.9(2) 2_655 . ?
Li2 Cl1 Li3 80.62(18) 2_655 . ?
Li2 Cl1 Li3 107.1(2) . . ?
Li2 Cl1 Li3 107.1(2) 2_655 2_655 ?
Li2 Cl1 Li3 80.61(18) . 2_655 ?
Li3 Cl1 Li3 168.8(3) . 2_655 ?
C7 P1 C1 104.41(12) . . ?
C7 P1 C13 105.43(12) . . ?
C1 P1 C13 104.20(13) . . ?
C7 P1 Li1 118.28(17) . . ?
C1 P1 Li1 113.57(16) . . ?
C13 P1 Li1 109.74(16) . . ?
C33 P2 C27 105.20(14) . . ?
C33 P2 C21 104.01(13) . . ?
C27 P2 C21 102.73(14) . . ?
C33 P2 Li2 111.36(14) . . ?
C27 P2 Li2 105.26(14) . . ?
C21 P2 Li2 126.30(16) . . ?
C2 B11 Li2 119.5(2) . 2_655 ?
C2 B11 Li3 159.7(2) . . ?
Li2 B11 Li3 78.6(2) 2_655 . ?
C2 B11 Li1 110.6(2) . . ?
Li2 B11 Li1 97.42(19) 2_655 . ?
Li3 B11 Li1 73.1(2) . . ?
C2 B11 H61_2 110.3(14) . . ?
Li2 B11 H61_2 50.5(14) 2_655 . ?
Li3 B11 H61_2 73.0(14) . . ?
Li1 B11 H61_2 137.1(14) . . ?
C2 B11 H62_2 110.3(15) . . ?
Li2 B11 H62_2 52.5(15) 2_655 . ?
Li3 B11 H62_2 87.7(15) . . ?
Li1 B11 H62_2 50.5(15) . . ?
H61_2 B11 H62_2 103(2) . . ?
C2 B11 H63_2 112.1(13) . . ?
Li2 B11 H63_2 128.4(13) 2_655 . ?
Li3 B11 H63_2 50.3(13) . . ?
Li1 B11 H63_2 64.2(13) . . ?
H61_2 B11 H63_2 110.3(19) . . ?
H62_2 B11 H63_2 111(2) . . ?
C8 B12 Li5 133.5(2) . . ?
C8 B12 Li4 139.5(3) . 2_655 ?
Li5 B12 Li4 80.82(18) . 2_655 ?
C8 B12 H65 110.5(19) . . ?
Li5 B12 H65 50(2) . . ?
Li4 B12 H65 108.8(19) 2_655 . ?
C8 B12 H66 111.1(17) . . ?
Li5 B12 H66 115.0(17) . . ?
Li4 B12 H66 46.8(18) 2_655 . ?
H65 B12 H66 106(3) . . ?
C8 B12 H644_2 112.6(14) . . ?
Li5 B12 H644_2 55.2(14) . . ?
Li4 B12 H644_2 65.2(14) 2_655 . ?
H65 B12 H644_2 105(2) . . ?
H66 B12 H644_2 111(2) . . ?
C22 B21 Li1 137.5(3) . . ?
C22 B21 Li3 122.7(3) . . ?
Li1 B21 Li3 81.6(2) . . ?
C22 B21 H67 111.6(15) . . ?
Li1 B21 H67 49.5(15) . . ?
Li3 B21 H67 56.9(15) . . ?
C22 B21 H68 120(2) . . ?
Li1 B21 H68 50.2(19) . . ?
Li3 B21 H68 117.2(19) . . ?
H67 B21 H68 99(2) . . ?
C22 B21 H69 111.0(18) . . ?
Li1 B21 H69 111.3(18) . . ?
Li3 B21 H69 52.0(18) . . ?
H67 B21 H69 108(2) . . ?
H68 B21 H69 106(3) . . ?
C28 B22 Li2 109.9(2) . . ?
C28 B22 Li4 126.2(2) . . ?
Li2 B22 Li4 100.0(2) . . ?
C28 B22 Li5 134.94(19) . . ?
Li2 B22 Li5 103.63(19) . . ?
Li4 B22 Li5 74.21(17) . . ?
C28 B22 Li1 63.76(18) . . ?
Li2 B22 Li1 78.62(18) . . ?
Li4 B22 Li1 169.1(2) . . ?
Li5 B22 Li1 95.50(16) . . ?
C28 B22 H70 113.4(18) . . ?
Li2 B22 H70 136.6(18) . . ?
Li4 B22 H70 55.5(18) . . ?
Li5 B22 H70 39.8(17) . . ?
Li1 B22 H70 118.4(18) . . ?
C28 B22 H71 113.1(15) . . ?
Li2 B22 H71 59.0(15) . . ?
Li4 B22 H71 49.6(16) . . ?
Li5 B22 H71 109.7(15) . . ?
Li1 B22 H71 134.2(16) . . ?
H70 B22 H71 105(2) . . ?
C28 B22 H72 115.1(16) . . ?
Li2 B22 H72 50.2(15) . . ?
Li4 B22 H72 118.5(16) . . ?
Li5 B22 H72 66.7(15) . . ?
Li1 B22 H72 52.4(16) . . ?
H70 B22 H72 106(2) . . ?
H71 B22 H72 103(2) . . ?
B21 Li1 P1 123.5(2) . . ?
B21 Li1 C28 103.6(2) . . ?
P1 Li1 C28 111.9(2) . . ?
B21 Li1 B11 96.4(2) . . ?
P1 Li1 B11 72.33(15) . . ?
C28 Li1 B11 150.9(2) . . ?
B21 Li1 B22 117.5(2) . . ?
P1 Li1 B22 116.6(2) . . ?
C28 Li1 B22 34.27(11) . . ?
B11 Li1 B22 117.0(2) . . ?
B21 Li1 Li3 49.4(2) . . ?
P1 Li1 Li3 112.4(2) . . ?
C28 Li1 Li3 135.7(2) . . ?
B11 Li1 Li3 50.12(17) . . ?
B22 Li1 Li3 119.1(2) . . ?
B21 Li1 Li2 82.49(19) . . ?
P1 Li1 Li2 151.0(2) . . ?
C28 Li1 Li2 68.46(16) . . ?
B11 Li1 Li2 93.84(19) . . ?
B22 Li1 Li2 46.70(13) . . ?
Li3 Li1 Li2 73.00(19) . . ?
B21 Li1 H67 29.9(10) . . ?
P1 Li1 H67 145.0(10) . . ?
C28 Li1 H67 100.1(10) . . ?
B11 Li1 H67 86.8(10) . . ?
B22 Li1 H67 97.7(10) . . ?
Li3 Li1 H67 37.7(10) . . ?
Li2 Li1 H67 54.9(10) . . ?
B21 Li1 H68 28.4(12) . . ?
P1 Li1 H68 101.7(13) . . ?
C28 Li1 H68 99.1(12) . . ?
B11 Li1 H68 108.4(12) . . ?
B22 Li1 H68 127.0(12) . . ?
Li3 Li1 H68 71.9(12) . . ?
Li2 Li1 H68 106.9(13) . . ?
H67 Li1 H68 58.0(16) . . ?
B21 Li1 H72 116.5(8) . . ?
P1 Li1 H72 119.3(8) . . ?
C28 Li1 H72 58.6(8) . . ?
B11 Li1 H72 93.6(8) . . ?
B22 Li1 H72 24.7(8) . . ?
Li3 Li1 H72 98.7(8) . . ?
Li2 Li1 H72 34.3(8) . . ?
H67 Li1 H72 89.1(13) . . ?
H68 Li1 H72 137.9(15) . . ?
B21 Li1 H62_2 108.0(9) . . ?
P1 Li1 H62_2 84.5(8) . . ?
C28 Li1 H62_2 126.5(9) . . ?
B11 Li1 H62_2 24.7(8) . . ?
B22 Li1 H62_2 92.4(9) . . ?
Li3 Li1 H62_2 58.7(8) . . ?
Li2 Li1 H62_2 74.2(9) . . ?
H67 Li1 H62_2 87.8(13) . . ?
H68 Li1 H62_2 128.1(15) . . ?
H72 Li1 H62_2 68.9(12) . . ?
Cl1 Li2 B11 101.49(19) . 2_655 ?
Cl1 Li2 B22 134.3(2) . . ?
B11 Li2 B22 104.3(2) 2_655 . ?
Cl1 Li2 P2 115.17(19) . . ?
B11 Li2 P2 125.9(2) 2_655 . ?
B22 Li2 P2 77.64(15) . . ?
Cl1 Li2 Li3 51.65(15) . 2_655 ?
B11 Li2 Li3 52.39(16) 2_655 2_655 ?
B22 Li2 Li3 150.2(2) . 2_655 ?
P2 Li2 Li3 129.8(2) . 2_655 ?
Cl1 Li2 Li1 85.95(17) . . ?
B11 Li2 Li1 151.1(2) 2_655 . ?
B22 Li2 Li1 54.67(15) . . ?
P2 Li2 Li1 72.88(15) . . ?
Li3 Li2 Li1 136.4(2) 2_655 . ?
Cl1 Li2 Li2 42.05(12) . 2_655 ?
B11 Li2 Li2 97.9(2) 2_655 2_655 ?
B22 Li2 Li2 97.05(14) . 2_655 ?
P2 Li2 Li2 135.9(2) . 2_655 ?
Li3 Li2 Li2 71.78(17) 2_655 2_655 ?
Li1 Li2 Li2 68.98(17) . 2_655 ?
Cl1 Li2 H71 160.8(9) . . ?
B11 Li2 H71 81.2(9) 2_655 . ?
B22 Li2 H71 29.6(9) . . ?
P2 Li2 H71 76.5(9) . . ?
Li3 Li2 H71 133.6(9) 2_655 . ?
Li1 Li2 H71 83.1(9) . . ?
Li2 Li2 H71 118.8(9) 2_655 . ?
Cl1 Li2 H72 106.9(10) . . ?
B11 Li2 H72 111.0(10) 2_655 . ?
B22 Li2 H72 28.0(9) . . ?
P2 Li2 H72 95.3(10) . . ?
Li3 Li2 H72 134.3(10) 2_655 . ?
Li1 Li2 H72 40.8(10) . . ?
Li2 Li2 H72 69.3(9) 2_655 . ?
H71 Li2 H72 55.2(12) . . ?
O1 Li3 B21 124.3(3) . . ?
O1 Li3 Cl1 106.2(3) . . ?
B21 Li3 Cl1 103.3(3) . . ?
O1 Li3 B11 120.9(3) . . ?
B21 Li3 B11 102.3(3) . . ?
Cl1 Li3 B11 94.5(2) . . ?
O1 Li3 Li2 113.9(3) . 2_655 ?
B21 Li3 Li2 120.9(3) . 2_655 ?
Cl1 Li3 Li2 47.74(14) . 2_655 ?
B11 Li3 Li2 48.98(15) . 2_655 ?
O1 Li3 Li1 164.9(3) . . ?
B21 Li3 Li1 48.96(19) . . ?
Cl1 Li3 Li1 88.8(2) . . ?
B11 Li3 Li1 56.80(18) . . ?
Li2 Li3 Li1 76.48(19) 2_655 . ?
O1 Li3 H67 148.1(10) . . ?
B21 Li3 H67 30.2(9) . . ?
Cl1 Li3 H67 77.0(9) . . ?
B11 Li3 H67 89.8(9) . . ?
Li2 Li3 H67 92.0(9) 2_655 . ?
Li1 Li3 H67 34.0(9) . . ?
O1 Li3 H69 102.3(11) . . ?
B21 Li3 H69 26.5(11) . . ?
Cl1 Li3 H69 127.5(11) . . ?
B11 Li3 H69 107.3(10) . . ?
Li2 Li3 H69 143.4(11) 2_655 . ?
Li1 Li3 H69 66.9(11) . . ?
H67 Li3 H69 56.5(14) . . ?
O1 Li3 H63_2 117.9(9) . . ?
B21 Li3 H63_2 84.3(8) . . ?
Cl1 Li3 H63_2 119.7(8) . . ?
B11 Li3 H63_2 28.0(8) . . ?
Li2 Li3 H63_2 76.8(8) 2_655 . ?
Li1 Li3 H63_2 51.9(8) . . ?
H67 Li3 H63_2 84.7(12) . . ?
H69 Li3 H63_2 81.6(13) . . ?
O2 Li4 B12 116.6(3) . 2_655 ?
O2 Li4 B22 97.1(3) . . ?
B12 Li4 B22 104.3(2) 2_655 . ?
O2 Li4 C3 110.7(3) . 2_655 ?
B12 Li4 C3 120.4(3) 2_655 2_655 ?
B22 Li4 C3 103.6(2) . 2_655 ?
O2 Li4 C2 139.4(3) . 2_655 ?
B12 Li4 C2 93.9(3) 2_655 2_655 ?
B22 Li4 C2 100.7(3) . 2_655 ?
C3 Li4 C2 29.46(11) 2_655 2_655 ?
O2 Li4 Li5 113.7(3) . . ?
B12 Li4 Li5 49.49(15) 2_655 . ?
B22 Li4 Li5 55.14(16) . . ?
C3 Li4 Li5 132.5(3) 2_655 . ?
C2 Li4 Li5 106.4(3) 2_655 . ?
O2 Li4 H70 90.1(9) . . ?
B12 Li4 H70 86.3(9) 2_655 . ?
B22 Li4 H70 25.0(9) . . ?
C3 Li4 H70 128.3(10) 2_655 . ?
C2 Li4 H70 119.7(9) 2_655 . ?
Li5 Li4 H70 38.1(9) . . ?
O2 Li4 H71 106.4(10) . . ?
B12 Li4 H71 120.5(10) 2_655 . ?
B22 Li4 H71 28.5(10) . . ?
C3 Li4 H71 75.1(10) 2_655 . ?
C2 Li4 H71 76.4(10) 2_655 . ?
Li5 Li4 H71 76.9(10) . . ?
H70 Li4 H71 53.4(13) . . ?
B12 Li5 B12 136.5(3) 2_655 . ?
B12 Li5 B22 102.59(11) 2_655 2_655 ?
B12 Li5 B22 100.05(10) . 2_655 ?
B12 Li5 B22 100.04(10) 2_655 . ?
B12 Li5 B22 102.59(11) . . ?
B22 Li5 B22 116.1(3) 2_655 . ?
B12 Li5 Li4 133.55(19) 2_655 2_655 ?
B12 Li5 Li4 49.69(14) . 2_655 ?
B22 Li5 Li4 50.65(13) 2_655 2_655 ?
B22 Li5 Li4 125.0(2) . 2_655 ?
B12 Li5 Li4 49.68(14) 2_655 . ?
B12 Li5 Li4 133.55(19) . . ?
B22 Li5 Li4 125.0(2) 2_655 . ?
B22 Li5 Li4 50.65(13) . . ?
Li4 Li5 Li4 173.5(4) 2_655 . ?
B12 Li5 H65 112.5(11) 2_655 . ?
B12 Li5 H65 24.3(11) . . ?
B22 Li5 H65 114.7(10) 2_655 . ?
B22 Li5 H65 109.8(10) . . ?
Li4 Li5 H65 65.5(10) 2_655 . ?
Li4 Li5 H65 119.7(10) . . ?
B12 Li5 H70 89.6(10) 2_655 . ?
B12 Li5 H70 99.1(10) . . ?
B22 Li5 H70 136.2(10) 2_655 . ?
B22 Li5 H70 20.5(10) . . ?
Li4 Li5 H70 136.7(10) 2_655 . ?
Li4 Li5 H70 41.3(10) . . ?
H65 Li5 H70 98.3(14) . . ?
B12 Li5 H644_2 164.7(9) 2_655 . ?
B12 Li5 H644_2 28.2(8) . . ?
B22 Li5 H644_2 85.6(8) 2_655 . ?
B22 Li5 H644_2 87.6(8) . . ?
Li4 Li5 H644_2 44.3(8) 2_655 . ?
Li4 Li5 H644_2 134.7(8) . . ?
H65 Li5 H644_2 52.2(13) . . ?
H70 Li5 H644_2 93.4(13) . . ?
C6 C1 C2 121.0(2) . . ?
C6 C1 P1 121.3(2) . . ?
C2 C1 P1 117.63(18) . . ?
C3 C2 C1 116.9(2) . . ?
C3 C2 B11 121.2(2) . . ?
C1 C2 B11 121.9(2) . . ?
C3 C2 Li4 74.4(2) . 2_655 ?
C1 C2 Li4 86.5(2) . 2_655 ?
B11 C2 Li4 107.4(2) . 2_655 ?
C4 C3 C2 121.7(3) . . ?
C4 C3 Li4 87.7(2) . 2_655 ?
C2 C3 Li4 76.2(2) . 2_655 ?
C4 C3 H3 119.1 . . ?
C2 C3 H3 119.1 . . ?
Li4 C3 H3 106.7 2_655 . ?
C5 C4 C3 120.5(3) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C4 C5 C6 119.2(3) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 H5 120.4 . . ?
C5 C6 C1 120.8(3) . . ?
C5 C6 H6 119.6 . . ?
C1 C6 H6 119.6 . . ?
C12 C7 C8 120.9(3) . . ?
C12 C7 P1 120.0(2) . . ?
C8 C7 P1 118.42(19) . . ?
C9 C8 C7 116.3(3) . . ?
C9 C8 B12 118.3(3) . . ?
C7 C8 B12 125.4(2) . . ?
C10 C9 C8 122.7(3) . . ?
C10 C9 H9 118.6 . . ?
C8 C9 H9 118.6 . . ?
C11 C10 C9 119.6(3) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C10 C11 C12 120.1(3) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C11 C12 C7 120.2(3) . . ?
C11 C12 H12 119.9 . . ?
C7 C12 H12 119.9 . . ?
C18 C13 C14 117.3(3) . . ?
C18 C13 P1 118.0(2) . . ?
C14 C13 P1 124.6(3) . . ?
C13 C14 C15 120.6(4) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C16 C15 C14 120.7(4) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C15 C16 C17 119.9(3) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C17 C18 120.4(4) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C13 C18 C17 121.0(3) . . ?
C13 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C26 C21 C22 120.9(3) . . ?
C26 C21 P2 121.5(2) . . ?
C22 C21 P2 117.6(2) . . ?
C23 C22 C21 115.9(3) . . ?
C23 C22 B21 119.9(3) . . ?
C21 C22 B21 124.2(3) . . ?
C24 C23 C22 123.3(3) . . ?
C24 C23 H23 118.3 . . ?
C22 C23 H23 118.3 . . ?
C23 C24 C25 119.4(3) . . ?
C23 C24 H24 120.3 . . ?
C25 C24 H24 120.3 . . ?
C24 C25 C26 119.3(3) . . ?
C24 C25 H25 120.3 . . ?
C26 C25 H25 120.3 . . ?
C25 C26 C21 121.1(3) . . ?
C25 C26 H26 119.4 . . ?
C21 C26 H26 119.4 . . ?
C32 C27 C28 120.3(3) . . ?
C32 C27 P2 120.7(2) . . ?
C28 C27 P2 118.8(2) . . ?
C29 C28 C27 116.4(2) . . ?
C29 C28 B22 121.0(2) . . ?
C27 C28 B22 122.5(2) . . ?
C29 C28 Li1 96.3(2) . . ?
C27 C28 Li1 91.9(2) . . ?
B22 C28 Li1 82.0(2) . . ?
C30 C29 C28 122.3(3) . . ?
C30 C29 H29 118.8 . . ?
C28 C29 H29 118.8 . . ?
C31 C30 C29 120.2(3) . . ?
C31 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C30 C31 C32 119.7(3) . . ?
C30 C31 H31 120.2 . . ?
C32 C31 H31 120.2 . . ?
C31 C32 C27 121.0(3) . . ?
C31 C32 H32 119.5 . . ?
C27 C32 H32 119.5 . . ?
C34 C33 C38 118.0(3) . . ?
C34 C33 P2 124.3(3) . . ?
C38 C33 P2 117.6(3) . . ?
C33 C34 C35 120.0(4) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
C36 C35 C34 121.0(5) . . ?
C36 C35 H35 119.5 . . ?
C34 C35 H35 119.5 . . ?
C35 C36 C37 120.4(4) . . ?
C35 C36 H36 119.8 . . ?
C37 C36 H36 119.8 . . ?
C36 C37 C38 118.6(4) . . ?
C36 C37 H37 120.7 . . ?
C38 C37 H37 120.7 . . ?
C37 C38 C33 122.0(4) . . ?
C37 C38 H38 119.0 . . ?
C33 C38 H38 119.0 . . ?
C53 O2 C51 101.6(12) . . ?
C51A O2 C53A 122.9(8) . . ?
C53 O2 Li4 128.5(7) . . ?
C51A O2 Li4 121.5(6) . . ?
C51 O2 Li4 129.3(10) . . ?
C53A O2 Li4 114.8(6) . . ?
C52 C51 O2 116.0(17) . . ?
C52 C51 H51A 108.3 . . ?
O2 C51 H51A 108.3 . . ?
C52 C51 H51B 108.3 . . ?
O2 C51 H51B 108.3 . . ?
H51A C51 H51B 107.4 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O2 C51A C52A 112.5(9) . . ?
O2 C51A H51C 109.1 . . ?
C52A C51A H51C 109.1 . . ?
O2 C51A H51D 109.1 . . ?
C52A C51A H51D 109.1 . . ?
H51C C51A H51D 107.8 . . ?
C51A C52A H52D 109.5 . . ?
C51A C52A H52E 109.5 . . ?
H52D C52A H52E 109.5 . . ?
C51A C52A H52F 109.5 . . ?
H52D C52A H52F 109.5 . . ?
H52E C52A H52F 109.5 . . ?
C54 C53 O2 167.0(18) . . ?
C54 C53 H53A 94.0 . . ?
O2 C53 H53A 94.0 . . ?
C54 C53 H53B 94.0 . . ?
O2 C53 H53B 94.0 . . ?
H53A C53 H53B 103.1 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C54A C53A O2 122.5(13) . . ?
C54A C53A H53C 106.7 . . ?
O2 C53A H53C 106.7 . . ?
C54A C53A H53D 106.7 . . ?
O2 C53A H53D 106.7 . . ?
H53C C53A H53D 106.6 . . ?
C53A C54A H54D 109.5 . . ?
C53A C54A H54E 109.5 . . ?
H54D C54A H54E 109.5 . . ?
C53A C54A H54F 109.5 . . ?
H54D C54A H54F 109.5 . . ?
H54E C54A H54F 109.5 . . ?
C43A O1 C41 98.4(7) . . ?
C41 O1 C43 122.4(6) . . ?
C43A O1 Li3 123.5(5) . . ?
C41 O1 Li3 125.7(4) . . ?
C43 O1 Li3 110.8(6) . . ?
C42 C41 O1 108.8(8) . . ?
C42 C41 H41A 109.9 . . ?
O1 C41 H41A 109.9 . . ?
C42 C41 H41B 109.9 . . ?
O1 C41 H41B 109.9 . . ?
H41A C41 H41B 108.3 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 O1 109.0(7) . . ?
C44 C43 H43A 109.9 . . ?
O1 C43 H43A 109.9 . . ?
C44 C43 H43B 109.9 . . ?
O1 C43 H43B 109.9 . . ?
H43A C43 H43B 108.3 . . ?
O1 C43A C44 103.4(8) . . ?
O1 C43A H43C 111.1 . . ?
C44 C43A H43C 111.1 . . ?
O1 C43A H43D 111.1 . . ?
C44 C43A H43D 111.1 . . ?
H43C C43A H43D 109.0 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
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
Cl1 Li2 2.362(5) 2_655 ?
Cl1 Li2 2.362(5) . ?
Cl1 Li3 2.503(6) . ?
Cl1 Li3 2.503(6) 2_655 ?
P1 C7 1.829(3) . ?
P1 C1 1.834(3) . ?
P1 C13 1.838(3) . ?
P1 Li1 2.517(5) . ?
P2 C33 1.828(3) . ?
P2 C27 1.831(3) . ?
P2 C21 1.839(3) . ?
P2 Li2 2.531(5) . ?
B11 C2 1.621(4) . ?
B11 Li2 2.423(5) 2_655 ?
B11 Li3 2.544(7) . ?
B11 Li1 2.774(7) . ?
B11 H61_2 1.18(3) . ?
B11 H62_2 1.20(3) . ?
B11 H63_2 1.22(3) . ?
B12 C8 1.608(4) . ?
B12 Li5 2.449(4) . ?
B12 Li4 2.456(7) 2_655 ?
B12 H65 1.04(4) . ?
B12 H66 1.07(3) . ?
B12 H644_2 1.16(3) . ?
B21 C22 1.614(5) . ?
B21 Li1 2.418(7) . ?
B21 Li3 2.434(9) . ?
B21 H67 1.23(3) . ?
B21 H68 1.17(4) . ?
B21 H69 1.11(4) . ?
B22 C28 1.609(4) . ?
B22 Li2 2.524(6) . ?
B22 Li4 2.555(7) . ?
B22 Li5 2.712(5) . ?
B22 Li1 2.829(6) . ?
B22 H70 1.09(3) . ?
B22 H71 1.25(3) . ?
B22 H72 1.21(3) . ?
Li1 C28 2.562(7) . ?
Li1 Li3 3.172(9) . ?
Li1 Li2 3.399(7) . ?
Li1 H67 1.87(3) . ?
Li1 H68 1.89(4) . ?
Li1 H72 2.30(3) . ?
Li1 H62_2 2.21(3) . ?
Li2 B11 2.423(5) 2_655 ?
Li2 Li3 3.149(8) 2_655 ?
Li2 Li2 3.507(10) 2_655 ?
Li2 H71 2.16(3) . ?
Li2 H72 1.98(3) . ?
Li3 O1 1.912(8) . ?
Li3 Li2 3.148(8) 2_655 ?
Li3 H67 2.04(3) . ?
Li3 H69 1.96(3) . ?
Li3 H63_2 2.00(3) . ?
Li4 O2 2.010(9) . ?
Li4 B12 2.456(7) 2_655 ?
Li4 C3 2.744(8) 2_655 ?
Li4 C2 2.767(8) 2_655 ?
Li4 Li5 3.180(6) . ?
Li4 H70 2.14(3) . ?
Li4 H71 1.99(3) . ?
Li5 B12 2.449(4) 2_655 ?
Li5 B22 2.712(5) 2_655 ?
Li5 Li4 3.180(6) 2_655 ?
Li5 H65 1.96(4) . ?
Li5 H70 2.00(3) . ?
Li5 H644_2 2.03(3) . ?
C1 C6 1.397(4) . ?
C1 C2 1.411(3) . ?
C2 C3 1.401(4) . ?
C2 Li4 2.767(8) 2_655 ?
C3 C4 1.395(4) . ?
C3 Li4 2.744(8) 2_655 ?
C3 H3 0.9500 . ?
C4 C5 1.382(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.386(4) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.390(4) . ?
C7 C8 1.415(4) . ?
C8 C9 1.396(4) . ?
C9 C10 1.386(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.367(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.389(5) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.387(5) . ?
C13 C14 1.390(4) . ?
C14 C15 1.403(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.344(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.366(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.392(5) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C21 C26 1.389(4) . ?
C21 C22 1.404(4) . ?
C22 C23 1.399(5) . ?
C23 C24 1.377(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.379(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.379(4) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C32 1.401(4) . ?
C27 C28 1.409(4) . ?
C28 C29 1.399(4) . ?
C29 C30 1.389(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.360(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.375(5) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C34 1.366(5) . ?
C33 C38 1.390(4) . ?
C34 C35 1.387(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.359(7) . ?
C35 H35 0.9500 . ?
C36 C37 1.362(7) . ?
C36 H36 0.9500 . ?
C37 C38 1.382(5) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
O2 C53 1.395(14) . ?
O2 C51A 1.426(9) . ?
O2 C51 1.432(11) . ?
O2 C53A 1.470(14) . ?
C51 C52 1.26(2) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C51A C52A 1.512(17) . ?
C51A H51C 0.9900 . ?
C51A H51D 0.9900 . ?
C52A H52D 0.9800 . ?
C52A H52E 0.9800 . ?
C52A H52F 0.9800 . ?
C53 C54 1.080(16) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C53A C54A 1.290(15) . ?
C53A H53C 0.9900 . ?
C53A H53D 0.9900 . ?
C54A H54D 0.9800 . ?
C54A H54E 0.9800 . ?
C54A H54F 0.9800 . ?
O1 C43A 1.490(11) . ?
O1 C41 1.507(9) . ?
O1 C43 1.514(11) . ?
C41 C42 1.500(13) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.479(11) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43A C44 1.612(13) . ?
C43A H43C 0.9900 . ?
C43A H43D 0.9900 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
