data_2005src0633
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          'C16 H32 Li O8, C22 H13 B2 F15 P'
_chemical_formula_sum
 'C38 H45 B2 F15 Li O8 P'
_chemical_formula_weight          974.27
 
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'
 'F'  'F'   0.0171   0.0103
 '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'
 
_symmetry_cell_setting            Triclinic
_symmetry_space_group_name_H-M    P-1
_symmetry_space_group_name_hall   '-P 1'
 
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, -y, -z'
 
_cell_length_a                    8.545(2)
_cell_length_b                    15.851(5)
_cell_length_c                    16.004(3)
_cell_angle_alpha                 99.750(17)
_cell_angle_beta                  96.41(2)
_cell_angle_gamma                 91.167(17)
_cell_volume                      2121.4(9)
_cell_formula_units_Z             2
_cell_measurement_temperature     120(2)
_cell_measurement_reflns_used     9630
_cell_measurement_theta_min       2.91
_cell_measurement_theta_max       27.48
 
_exptl_crystal_description        plate
_exptl_crystal_colour             colourless
_exptl_crystal_size_max           0.12
_exptl_crystal_size_mid           0.12
_exptl_crystal_size_min           0.04
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.525
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              1000
_exptl_absorpt_coefficient_mu     0.181
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.9786
_exptl_absorpt_correction_T_max   0.9928
_exptl_absorpt_process_details    'SADABS V2.10 (Sheldrick, G.M., 2003)'
 
_exptl_special_details
;
 ?
;
 
_diffrn_ambient_temperature       120(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_monochromator   graphite
_diffrn_measurement_device_type   'Bruker-Nonius KappaCCD Area Detector'
_diffrn_measurement_method        'φ and ω scans'
_diffrn_detector_area_resol_mean  9.091
_diffrn_standards_number          none
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         negligible
_diffrn_reflns_number             48265
_diffrn_reflns_av_R_equivalents   0.0649
_diffrn_reflns_av_sigmaI/netI     0.0663
_diffrn_reflns_limit_h_min        -11
_diffrn_reflns_limit_h_max        11
_diffrn_reflns_limit_k_min        -20
_diffrn_reflns_limit_k_max        20
_diffrn_reflns_limit_l_min        -20
_diffrn_reflns_limit_l_max        19
_diffrn_reflns_theta_min          3.01
_diffrn_reflns_theta_max          27.50
_reflns_number_total              9718
_reflns_number_gt                 6586
_reflns_threshold_expression      >2sigma(I)
 
_computing_data_collection        ?
_computing_cell_refinement        'DENZO, COLLECT'
_computing_data_reduction         'DENZO, COLLECT'
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics     'PLATON (Spek, 1990)'
_computing_publication_material   ?
 
_refine_special_details
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
 
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
 'calc w=1/[σ²(Fo²)+(0.0448P)²+1.7957P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     mixed
_refine_ls_extinction_method      SHELXL
_refine_ls_extinction_coef        0.0052(7)
_refine_ls_extinction_expression
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
_refine_ls_number_reflns          9718
_refine_ls_number_parameters      606
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.1019
_refine_ls_R_factor_gt            0.0577
_refine_ls_wR_factor_ref          0.1270
_refine_ls_wR_factor_gt           0.1117
_refine_ls_goodness_of_fit_ref    1.017
_refine_ls_restrained_S_all       1.017
_refine_ls_shift/su_max           0.000
_refine_ls_shift/su_mean          0.000
 
loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_U_iso_or_equiv
 _atom_site_adp_type
 _atom_site_occupancy
 _atom_site_symmetry_multiplicity
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_assembly
 _atom_site_disorder_group
Li1 Li 0.8627(5) 0.7043(3) 0.2316(3) 0.0352(10) Uani 1 1 d . . .
H1P H 0.945(3) 0.1730(15) 0.0864(15) 0.026(6) Uiso 1 1 d . . .
H51B H 0.737(3) 0.2979(16) 0.0400(16) 0.034(7) Uiso 1 1 d . . .
H53B H 0.906(3) 0.3540(18) 0.1195(17) 0.040(8) Uiso 1 1 d . . .
H52B H 0.702(3) 0.3445(17) 0.1496(16) 0.035(7) Uiso 1 1 d . . .
C1 C 0.6891(3) 0.12775(16) 0.12180(15) 0.0287(5) Uani 1 1 d . . .
C2 C 0.5431(3) 0.16467(18) 0.15955(18) 0.0371(6) Uani 1 1 d . . .
H2A H 0.4533 0.1238 0.1412 0.056 Uiso 1 1 calc R . .
H2B H 0.5193 0.2187 0.1396 0.056 Uiso 1 1 calc R . .
H2C H 0.5633 0.1752 0.2220 0.056 Uiso 1 1 calc R . .
C3 C 0.6526(3) 0.10797(18) 0.02417(16) 0.0380(7) Uani 1 1 d . . .
H3A H 0.5598 0.0688 0.0084 0.057 Uiso 1 1 calc R . .
H3B H 0.7431 0.0812 -0.0006 0.057 Uiso 1 1 calc R . .
H3C H 0.6317 0.1613 0.0024 0.057 Uiso 1 1 calc R . .
C4 C 0.7313(3) 0.04390(17) 0.15309(17) 0.0373(6) Uani 1 1 d . . .
H4A H 0.7540 0.0549 0.2154 0.056 Uiso 1 1 calc R . .
H4B H 0.8243 0.0211 0.1278 0.056 Uiso 1 1 calc R . .
H4C H 0.6425 0.0022 0.1360 0.056 Uiso 1 1 calc R . .
C5 C 1.0988(3) 0.13925(14) 0.27704(14) 0.0235(5) Uani 1 1 d . . .
C6 C 1.1569(3) 0.07800(15) 0.21680(15) 0.0254(5) Uani 1 1 d . . .
C7 C 1.2586(3) 0.01584(15) 0.23607(16) 0.0282(6) Uani 1 1 d . . .
C8 C 1.3056(3) 0.01023(15) 0.31951(16) 0.0287(5) Uani 1 1 d . . .
C9 C 1.2535(3) 0.06889(15) 0.38255(15) 0.0263(5) Uani 1 1 d . . .
C10 C 1.1576(3) 0.13174(15) 0.36028(14) 0.0232(5) Uani 1 1 d . . .
C11 C 1.1063(3) 0.30360(14) 0.27369(14) 0.0222(5) Uani 1 1 d . . .
C12 C 1.1938(3) 0.31833(15) 0.20874(15) 0.0254(5) Uani 1 1 d . . .
C13 C 1.2924(3) 0.38888(16) 0.21252(16) 0.0293(6) Uani 1 1 d . . .
C14 C 1.3137(3) 0.44869(15) 0.28608(16) 0.0293(6) Uani 1 1 d . . .
C15 C 1.2376(3) 0.43585(15) 0.35426(15) 0.0265(5) Uani 1 1 d . . .
C16 C 1.1385(3) 0.36484(15) 0.34723(14) 0.0234(5) Uani 1 1 d . . .
C17 C 0.8440(3) 0.23242(14) 0.32540(14) 0.0217(5) Uani 1 1 d . . .
C18 C 0.7661(3) 0.30879(15) 0.33977(14) 0.0249(5) Uani 1 1 d . . .
C19 C 0.6403(3) 0.32136(16) 0.38661(15) 0.0290(6) Uani 1 1 d . . .
C20 C 0.5815(3) 0.25532(18) 0.42050(15) 0.0308(6) Uani 1 1 d . . .
C21 C 0.6541(3) 0.17890(17) 0.40979(15) 0.0288(6) Uani 1 1 d . . .
C22 C 0.7820(3) 0.16918(15) 0.36374(15) 0.0253(5) Uani 1 1 d . . .
C31 C 0.5637(3) 0.69610(16) 0.32224(17) 0.0299(6) Uani 1 1 d . . .
H31A H 0.5018 0.6741 0.3633 0.036 Uiso 1 1 calc R . .
H31B H 0.4932 0.6959 0.2687 0.036 Uiso 1 1 calc R . .
C32 C 0.6240(3) 0.78591(16) 0.35839(17) 0.0312(6) Uani 1 1 d . . .
H32A H 0.5350 0.8239 0.3688 0.037 Uiso 1 1 calc R . .
H32B H 0.6915 0.7873 0.4131 0.037 Uiso 1 1 calc R . .
C33 C 0.8037(3) 0.89047(15) 0.32879(17) 0.0327(6) Uani 1 1 d . . .
H33A H 0.7413 0.9305 0.3649 0.039 Uiso 1 1 calc R . .
H33B H 0.8285 0.9179 0.2804 0.039 Uiso 1 1 calc R . .
C34 C 0.9538(3) 0.87413(17) 0.38006(16) 0.0334(6) Uani 1 1 d . . .
H34A H 1.0183 0.9280 0.3989 0.040 Uiso 1 1 calc R . .
H34B H 0.9310 0.8507 0.4312 0.040 Uiso 1 1 calc R . .
C35 C 1.1569(3) 0.77225(19) 0.37015(17) 0.0377(6) Uani 1 1 d . . .
H35A H 1.2128 0.8143 0.4175 0.045 Uiso 1 1 calc R . .
H35B H 1.2342 0.7511 0.3306 0.045 Uiso 1 1 calc R . .
C36 C 1.0929(3) 0.69861(18) 0.40551(16) 0.0356(6) Uani 1 1 d . . .
H36A H 1.1798 0.6698 0.4343 0.043 Uiso 1 1 calc R . .
H36B H 1.0194 0.7191 0.4475 0.043 Uiso 1 1 calc R . .
C37 C 0.9152(3) 0.57628(16) 0.35927(17) 0.0320(6) Uani 1 1 d . . .
H37A H 0.9691 0.5566 0.4101 0.038 Uiso 1 1 calc R . .
H37B H 0.8990 0.5265 0.3122 0.038 Uiso 1 1 calc R . .
C38 C 0.7592(3) 0.61024(16) 0.37887(16) 0.0300(6) Uani 1 1 d . . .
H38A H 0.6903 0.5642 0.3916 0.036 Uiso 1 1 calc R . .
H38B H 0.7731 0.6569 0.4290 0.036 Uiso 1 1 calc R . .
B1 B 0.7930(4) 0.3160(2) 0.1098(2) 0.0326(7) Uani 1 1 d . . .
B2 B 0.9846(3) 0.21926(17) 0.26187(16) 0.0218(5) Uani 1 1 d . . .
O5 O 0.69111(19) 0.64174(10) 0.30534(10) 0.0266(4) Uani 1 1 d . . .
O6 O 0.7127(2) 0.81330(10) 0.29684(10) 0.0297(4) Uani 1 1 d . . .
O7 O 1.0355(2) 0.81368(12) 0.32597(10) 0.0344(4) Uani 1 1 d . . .
O8 O 1.0124(2) 0.64081(11) 0.33519(10) 0.0312(4) Uani 1 1 d . . .
F1 F 1.11709(17) 0.07583(9) 0.13187(8) 0.0347(4) Uani 1 1 d . . .
F2 F 1.31140(18) -0.03984(9) 0.17312(9) 0.0386(4) Uani 1 1 d . . .
F3 F 1.40127(18) -0.05146(10) 0.33906(10) 0.0422(4) Uani 1 1 d . . .
F4 F 1.29470(17) 0.06350(9) 0.46506(9) 0.0341(3) Uani 1 1 d . . .
F5 F 1.11640(16) 0.18901(8) 0.42637(8) 0.0276(3) Uani 1 1 d . . .
F6 F 1.18270(16) 0.26119(9) 0.13481(9) 0.0325(3) Uani 1 1 d . . .
F7 F 1.36480(18) 0.40045(10) 0.14480(10) 0.0420(4) Uani 1 1 d . . .
F8 F 1.40889(18) 0.51816(9) 0.29109(10) 0.0424(4) Uani 1 1 d . . .
F9 F 1.26179(17) 0.49257(9) 0.42761(9) 0.0364(4) Uani 1 1 d . . .
F10 F 1.06942(16) 0.35854(9) 0.41806(8) 0.0292(3) Uani 1 1 d . . .
F11 F 0.81380(16) 0.37751(9) 0.30876(9) 0.0306(3) Uani 1 1 d . . .
F12 F 0.57592(17) 0.39852(10) 0.40014(10) 0.0392(4) Uani 1 1 d . . .
F13 F 0.45748(18) 0.26608(11) 0.46572(10) 0.0455(4) Uani 1 1 d . . .
F14 F 0.60240(17) 0.11307(10) 0.44446(9) 0.0393(4) Uani 1 1 d . . .
F15 F 0.84553(16) 0.09110(8) 0.35867(9) 0.0303(3) Uani 1 1 d . . .
P1 P 0.85727(7) 0.20884(4) 0.14467(4) 0.02390(15) Uani 1 1 d . . .
C23 C 0.6226(4) 0.58302(19) 0.1007(2) 0.0470(8) Uani 1 1 d . . .
H23A H 0.5476 0.5700 0.0480 0.056 Uiso 1 1 calc R . .
H23B H 0.5770 0.5578 0.1456 0.056 Uiso 1 1 calc R . .
C24 C 0.7726(4) 0.54214(19) 0.08463(19) 0.0484(8) Uani 1 1 d . . .
H24A H 0.7576 0.4790 0.0749 0.058 Uiso 1 1 calc R . .
H24B H 0.8111 0.5590 0.0335 0.058 Uiso 1 1 calc R . .
C25 C 1.0427(4) 0.55192(19) 0.1445(2) 0.0467(8) Uani 1 1 d . . .
H25A H 1.0444 0.4985 0.1025 0.056 Uiso 1 1 calc R . .
H25B H 1.1015 0.5428 0.1989 0.056 Uiso 1 1 calc R . .
C26 C 1.1203(4) 0.62174(19) 0.1136(2) 0.0488(8) Uani 1 1 d . . .
H26A H 1.2334 0.6106 0.1110 0.059 Uiso 1 1 calc R . .
H26B H 1.0714 0.6264 0.0556 0.059 Uiso 1 1 calc R . .
C27 C 1.1315(4) 0.7752(2) 0.1388(2) 0.0545(9) Uani 1 1 d . . .
H27A H 1.2178 0.7663 0.1022 0.065 Uiso 1 1 calc R . .
H27B H 1.1659 0.8222 0.1869 0.065 Uiso 1 1 calc R . .
C28 C 0.9915(4) 0.8000(2) 0.0892(2) 0.0570(9) Uani 1 1 d . . .
H28A H 1.0124 0.8560 0.0723 0.068 Uiso 1 1 calc R . .
H28B H 0.9650 0.7570 0.0366 0.068 Uiso 1 1 calc R . .
C29 C 0.7144(4) 0.80420(19) 0.0897(2) 0.0506(8) Uani 1 1 d . . .
H29A H 0.7257 0.8346 0.0414 0.061 Uiso 1 1 calc R . .
H29B H 0.6387 0.8353 0.1250 0.061 Uiso 1 1 calc R . .
C30 C 0.6502(4) 0.7166(2) 0.0559(2) 0.0561(9) Uani 1 1 d . . .
H30A H 0.5449 0.7184 0.0236 0.067 Uiso 1 1 calc R . .
H30B H 0.7206 0.6858 0.0170 0.067 Uiso 1 1 calc R . .
O1 O 0.6388(2) 0.67380(11) 0.12686(11) 0.0384(5) Uani 1 1 d . . .
O2 O 0.8820(2) 0.57029(11) 0.15761(10) 0.0325(4) Uani 1 1 d . . .
O3 O 1.1032(2) 0.69940(12) 0.17131(11) 0.0402(5) Uani 1 1 d . . .
O4 O 0.8616(2) 0.80576(12) 0.13941(11) 0.0422(5) Uani 1 1 d . . .
 
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
 
loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_distance
 _geom_bond_site_symmetry_2
 _geom_bond_publ_flag
Li1 O2 2.268(5) . ?
Li1 O5 2.291(5) . ?
Li1 O6 2.345(5) . ?
Li1 O8 2.353(5) . ?
Li1 O4 2.359(5) . ?
Li1 O3 2.363(5) . ?
Li1 O1 2.382(5) . ?
Li1 O7 2.445(5) . ?
C1 C2 1.530(4) . ?
C1 C4 1.534(4) . ?
C1 C3 1.536(3) . ?
C1 P1 1.871(2) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.389(3) . ?
C5 C10 1.396(3) . ?
C5 B2 1.650(3) . ?
C6 F1 1.358(3) . ?
C6 C7 1.378(3) . ?
C7 F2 1.347(3) . ?
C7 C8 1.369(4) . ?
C8 F3 1.342(3) . ?
C8 C9 1.371(3) . ?
C9 F4 1.346(3) . ?
C9 C10 1.371(3) . ?
C10 F5 1.355(3) . ?
C11 C16 1.390(3) . ?
C11 C12 1.394(3) . ?
C11 B2 1.649(3) . ?
C12 F6 1.356(3) . ?
C12 C13 1.375(3) . ?
C13 F7 1.343(3) . ?
C13 C14 1.373(4) . ?
C14 F8 1.342(3) . ?
C14 C15 1.372(3) . ?
C15 F9 1.345(3) . ?
C15 C16 1.376(3) . ?
C16 F10 1.352(3) . ?
C17 C22 1.386(3) . ?
C17 C18 1.391(3) . ?
C17 B2 1.653(3) . ?
C18 F11 1.345(3) . ?
C18 C19 1.377(3) . ?
C19 F12 1.345(3) . ?
C19 C20 1.369(4) . ?
C20 F13 1.347(3) . ?
C20 C21 1.366(4) . ?
C21 F14 1.351(3) . ?
C21 C22 1.382(3) . ?
C22 F15 1.355(3) . ?
C31 O5 1.423(3) . ?
C31 C32 1.501(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 O6 1.426(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 O6 1.422(3) . ?
C33 C34 1.495(4) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 O7 1.427(3) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 O7 1.424(3) . ?
C35 C36 1.500(4) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 O8 1.425(3) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 O8 1.433(3) . ?
C37 C38 1.493(3) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 O5 1.425(3) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
B1 P1 1.946(3) . ?
B1 H51B 1.15(3) . ?
B1 H53B 1.11(3) . ?
B1 H52B 1.11(3) . ?
B2 P1 2.040(3) . ?
P1 H1P 1.32(2) . ?
C23 O1 1.428(3) . ?
C23 C24 1.477(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 O2 1.414(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 O2 1.441(3) . ?
C25 C26 1.462(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 O3 1.429(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 O3 1.414(3) . ?
C27 C28 1.459(5) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 O4 1.437(4) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 O4 1.409(4) . ?
C29 C30 1.473(4) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 O1 1.429(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
 
loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle
 _geom_angle_site_symmetry_1
 _geom_angle_site_symmetry_3
 _geom_angle_publ_flag
O2 Li1 O5 85.41(16) . . ?
O2 Li1 O6 150.9(2) . . ?
O5 Li1 O6 72.73(14) . . ?
O2 Li1 O8 79.48(16) . . ?
O5 Li1 O8 72.11(14) . . ?
O6 Li1 O8 110.55(18) . . ?
O2 Li1 O4 110.33(19) . . ?
O5 Li1 O4 139.1(2) . . ?
O6 Li1 O4 77.13(15) . . ?
O8 Li1 O4 146.1(2) . . ?
O2 Li1 O3 71.96(14) . . ?
O5 Li1 O3 148.4(2) . . ?
O6 Li1 O3 135.2(2) . . ?
O8 Li1 O3 82.10(16) . . ?
O4 Li1 O3 71.23(14) . . ?
O2 Li1 O1 71.75(14) . . ?
O5 Li1 O1 78.95(15) . . ?
O6 Li1 O1 85.05(16) . . ?
O8 Li1 O1 140.4(2) . . ?
O4 Li1 O1 71.36(14) . . ?
O3 Li1 O1 112.81(18) . . ?
O2 Li1 O7 137.9(2) . . ?
O5 Li1 O7 111.58(18) . . ?
O6 Li1 O7 69.90(13) . . ?
O8 Li1 O7 70.58(14) . . ?
O4 Li1 O7 82.36(15) . . ?
O3 Li1 O7 75.08(14) . . ?
O1 Li1 O7 147.2(2) . . ?
C2 C1 C4 110.7(2) . . ?
C2 C1 C3 108.7(2) . . ?
C4 C1 C3 108.0(2) . . ?
C2 C1 P1 110.82(17) . . ?
C4 C1 P1 112.53(17) . . ?
C3 C1 P1 105.80(17) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 C10 112.1(2) . . ?
C6 C5 B2 128.9(2) . . ?
C10 C5 B2 118.9(2) . . ?
F1 C6 C7 114.2(2) . . ?
F1 C6 C5 121.2(2) . . ?
C7 C6 C5 124.5(2) . . ?
F2 C7 C8 119.7(2) . . ?
F2 C7 C6 120.3(2) . . ?
C8 C7 C6 120.0(2) . . ?
F3 C8 C7 120.5(2) . . ?
F3 C8 C9 120.7(2) . . ?
C7 C8 C9 118.7(2) . . ?
F4 C9 C10 120.9(2) . . ?
F4 C9 C8 119.9(2) . . ?
C10 C9 C8 119.2(2) . . ?
F5 C10 C9 115.4(2) . . ?
F5 C10 C5 119.2(2) . . ?
C9 C10 C5 125.3(2) . . ?
C16 C11 C12 112.8(2) . . ?
C16 C11 B2 125.7(2) . . ?
C12 C11 B2 121.49(19) . . ?
F6 C12 C13 115.5(2) . . ?
F6 C12 C11 119.7(2) . . ?
C13 C12 C11 124.8(2) . . ?
F7 C13 C14 120.1(2) . . ?
F7 C13 C12 120.8(2) . . ?
C14 C13 C12 119.2(2) . . ?
F8 C14 C15 120.8(2) . . ?
F8 C14 C13 120.2(2) . . ?
C15 C14 C13 119.1(2) . . ?
F9 C15 C14 119.6(2) . . ?
F9 C15 C16 120.7(2) . . ?
C14 C15 C16 119.8(2) . . ?
F10 C16 C15 114.9(2) . . ?
F10 C16 C11 120.8(2) . . ?
C15 C16 C11 124.3(2) . . ?
C22 C17 C18 112.8(2) . . ?
C22 C17 B2 125.3(2) . . ?
C18 C17 B2 121.7(2) . . ?
F11 C18 C19 115.1(2) . . ?
F11 C18 C17 120.5(2) . . ?
C19 C18 C17 124.4(2) . . ?
F12 C19 C20 119.8(2) . . ?
F12 C19 C18 120.3(2) . . ?
C20 C19 C18 119.9(2) . . ?
F13 C20 C21 120.5(2) . . ?
F13 C20 C19 120.8(2) . . ?
C21 C20 C19 118.7(2) . . ?
F14 C21 C20 120.4(2) . . ?
F14 C21 C22 119.9(2) . . ?
C20 C21 C22 119.7(2) . . ?
F15 C22 C21 114.3(2) . . ?
F15 C22 C17 121.2(2) . . ?
C21 C22 C17 124.5(2) . . ?
O5 C31 C32 110.6(2) . . ?
O5 C31 H31A 109.5 . . ?
C32 C31 H31A 109.5 . . ?
O5 C31 H31B 109.5 . . ?
C32 C31 H31B 109.5 . . ?
H31A C31 H31B 108.1 . . ?
O6 C32 C31 106.7(2) . . ?
O6 C32 H32A 110.4 . . ?
C31 C32 H32A 110.4 . . ?
O6 C32 H32B 110.4 . . ?
C31 C32 H32B 110.4 . . ?
H32A C32 H32B 108.6 . . ?
O6 C33 C34 111.5(2) . . ?
O6 C33 H33A 109.3 . . ?
C34 C33 H33A 109.3 . . ?
O6 C33 H33B 109.3 . . ?
C34 C33 H33B 109.3 . . ?
H33A C33 H33B 108.0 . . ?
O7 C34 C33 106.8(2) . . ?
O7 C34 H34A 110.4 . . ?
C33 C34 H34A 110.4 . . ?
O7 C34 H34B 110.4 . . ?
C33 C34 H34B 110.4 . . ?
H34A C34 H34B 108.6 . . ?
O7 C35 C36 111.9(2) . . ?
O7 C35 H35A 109.2 . . ?
C36 C35 H35A 109.2 . . ?
O7 C35 H35B 109.2 . . ?
C36 C35 H35B 109.2 . . ?
H35A C35 H35B 107.9 . . ?
O8 C36 C35 106.9(2) . . ?
O8 C36 H36A 110.3 . . ?
C35 C36 H36A 110.3 . . ?
O8 C36 H36B 110.3 . . ?
C35 C36 H36B 110.3 . . ?
H36A C36 H36B 108.6 . . ?
O8 C37 C38 110.9(2) . . ?
O8 C37 H37A 109.5 . . ?
C38 C37 H37A 109.5 . . ?
O8 C37 H37B 109.5 . . ?
C38 C37 H37B 109.5 . . ?
H37A C37 H37B 108.0 . . ?
O5 C38 C37 106.99(19) . . ?
O5 C38 H38A 110.3 . . ?
C37 C38 H38A 110.3 . . ?
O5 C38 H38B 110.3 . . ?
C37 C38 H38B 110.3 . . ?
H38A C38 H38B 108.6 . . ?
P1 B1 H51B 105.7(13) . . ?
P1 B1 H53B 102.2(14) . . ?
H51B B1 H53B 115.2(19) . . ?
P1 B1 H52B 109.4(14) . . ?
H51B B1 H52B 109.1(18) . . ?
H53B B1 H52B 114.5(19) . . ?
C11 B2 C5 104.85(18) . . ?
C11 B2 C17 113.33(19) . . ?
C5 B2 C17 113.65(19) . . ?
C11 B2 P1 107.36(15) . . ?
C5 B2 P1 116.37(16) . . ?
C17 B2 P1 101.43(15) . . ?
C31 O5 C38 112.94(18) . . ?
C31 O5 Li1 110.22(18) . . ?
C38 O5 Li1 116.17(18) . . ?
C33 O6 C32 113.24(19) . . ?
C33 O6 Li1 112.43(18) . . ?
C32 O6 Li1 112.58(17) . . ?
C35 O7 C34 114.26(19) . . ?
C35 O7 Li1 108.63(19) . . ?
C34 O7 Li1 113.83(18) . . ?
C36 O8 C37 114.13(19) . . ?
C36 O8 Li1 115.82(18) . . ?
C37 O8 Li1 108.44(18) . . ?
C1 P1 B1 110.61(13) . . ?
C1 P1 B2 115.87(11) . . ?
B1 P1 B2 116.00(12) . . ?
C1 P1 H1P 98.4(10) . . ?
B1 P1 H1P 105.4(10) . . ?
B2 P1 H1P 108.5(10) . . ?
O1 C23 C24 113.6(2) . . ?
O1 C23 H23A 108.8 . . ?
C24 C23 H23A 108.8 . . ?
O1 C23 H23B 108.8 . . ?
C24 C23 H23B 108.8 . . ?
H23A C23 H23B 107.7 . . ?
O2 C24 C23 107.2(2) . . ?
O2 C24 H24A 110.3 . . ?
C23 C24 H24A 110.3 . . ?
O2 C24 H24B 110.3 . . ?
C23 C24 H24B 110.3 . . ?
H24A C24 H24B 108.5 . . ?
O2 C25 C26 111.5(2) . . ?
O2 C25 H25A 109.3 . . ?
C26 C25 H25A 109.3 . . ?
O2 C25 H25B 109.3 . . ?
C26 C25 H25B 109.3 . . ?
H25A C25 H25B 108.0 . . ?
O3 C26 C25 108.1(2) . . ?
O3 C26 H26A 110.1 . . ?
C25 C26 H26A 110.1 . . ?
O3 C26 H26B 110.1 . . ?
C25 C26 H26B 110.1 . . ?
H26A C26 H26B 108.4 . . ?
O3 C27 C28 112.0(3) . . ?
O3 C27 H27A 109.2 . . ?
C28 C27 H27A 109.2 . . ?
O3 C27 H27B 109.2 . . ?
C28 C27 H27B 109.2 . . ?
H27A C27 H27B 107.9 . . ?
O4 C28 C27 109.6(3) . . ?
O4 C28 H28A 109.7 . . ?
C27 C28 H28A 109.7 . . ?
O4 C28 H28B 109.7 . . ?
C27 C28 H28B 109.7 . . ?
H28A C28 H28B 108.2 . . ?
O4 C29 C30 112.8(2) . . ?
O4 C29 H29A 109.0 . . ?
C30 C29 H29A 109.0 . . ?
O4 C29 H29B 109.0 . . ?
C30 C29 H29B 109.0 . . ?
H29A C29 H29B 107.8 . . ?
O1 C30 C29 107.7(2) . . ?
O1 C30 H30A 110.2 . . ?
C29 C30 H30A 110.2 . . ?
O1 C30 H30B 110.2 . . ?
C29 C30 H30B 110.2 . . ?
H30A C30 H30B 108.5 . . ?
C23 O1 C30 111.6(2) . . ?
C23 O1 Li1 107.90(19) . . ?
C30 O1 Li1 112.3(2) . . ?
C24 O2 C25 113.7(2) . . ?
C24 O2 Li1 118.4(2) . . ?
C25 O2 Li1 111.63(19) . . ?
C27 O3 C26 114.8(2) . . ?
C27 O3 Li1 110.9(2) . . ?
C26 O3 Li1 113.6(2) . . ?
C29 O4 C28 112.9(2) . . ?
C29 O4 Li1 111.0(2) . . ?
C28 O4 Li1 113.8(2) . . ?
 
_diffrn_measured_fraction_theta_max    0.997
_diffrn_reflns_theta_full              27.50
_diffrn_measured_fraction_theta_full   0.997
_refine_diff_density_max    0.725
_refine_diff_density_min   -0.310
_refine_diff_density_rms    0.058
