data_05src0132
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          'C42 H43 B2 F15 Li O3 P'
_chemical_formula_sum
 'C42 H43 B2 F15 Li O3 P'
_chemical_formula_weight          940.29
 
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                    12.9559(9)
_cell_length_b                    13.0944(7)
_cell_length_c                    14.6714(6)
_cell_angle_alpha                 79.742(4)
_cell_angle_beta                  80.895(5)
_cell_angle_gamma                 61.807(4)
_cell_volume                      2150.7(2)
_cell_formula_units_Z             2
_cell_measurement_temperature     120(2)
_cell_measurement_reflns_used     9529
_cell_measurement_theta_min       2.91
_cell_measurement_theta_max       27.48
 
_exptl_crystal_description        block
_exptl_crystal_colour             colourless
_exptl_crystal_size_max           0.45
_exptl_crystal_size_mid           0.20
_exptl_crystal_size_min           0.18
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.452
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              964
_exptl_absorpt_coefficient_mu     0.168
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.9283
_exptl_absorpt_correction_T_max   0.9704
_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             46149
_diffrn_reflns_av_R_equivalents   0.0279
_diffrn_reflns_av_sigmaI/netI     0.0239
_diffrn_reflns_limit_h_min        -16
_diffrn_reflns_limit_h_max        16
_diffrn_reflns_limit_k_min        -17
_diffrn_reflns_limit_k_max        16
_diffrn_reflns_limit_l_min        -19
_diffrn_reflns_limit_l_max        19
_diffrn_reflns_theta_min          3.17
_diffrn_reflns_theta_max          27.50
_reflns_number_total              9827
_reflns_number_gt                 8260
_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)+(0.0482P)²+1.2323P] 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        0.0045(9)
_refine_ls_extinction_expression
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
_refine_ls_number_reflns          9827
_refine_ls_number_parameters      596
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0481
_refine_ls_R_factor_gt            0.0381
_refine_ls_wR_factor_ref          0.1016
_refine_ls_wR_factor_gt           0.0955
_refine_ls_goodness_of_fit_ref    1.025
_refine_ls_restrained_S_all       1.025
_refine_ls_shift/su_max           0.006
_refine_ls_shift/su_mean          0.001
 
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
H3B H 0.3017(17) 0.2517(17) 0.1586(13) 0.033(5) Uiso 1 1 d . . .
H1B H 0.3484(17) 0.1031(17) 0.1201(14) 0.034(5) Uiso 1 1 d . . .
H2B H 0.4184(17) 0.1161(17) 0.2167(13) 0.032(5) Uiso 1 1 d . . .
C1 C 0.28456(12) -0.01056(12) 0.33487(9) 0.0155(3) Uani 1 1 d . . .
C2 C 0.23122(12) -0.04886(12) 0.41455(10) 0.0173(3) Uani 1 1 d . . .
H2 H 0.1580 0.0048 0.4417 0.021 Uiso 1 1 calc R . .
C3 C 0.28388(13) -0.16410(13) 0.45438(10) 0.0212(3) Uani 1 1 d . . .
H3 H 0.2463 -0.1888 0.5082 0.025 Uiso 1 1 calc R . .
C4 C 0.39104(14) -0.24351(13) 0.41613(11) 0.0264(3) Uani 1 1 d . . .
H4 H 0.4266 -0.3225 0.4433 0.032 Uiso 1 1 calc R . .
C5 C 0.44577(14) -0.20686(14) 0.33816(12) 0.0287(4) Uani 1 1 d . . .
H5 H 0.5196 -0.2607 0.3120 0.034 Uiso 1 1 calc R . .
C6 C 0.39287(13) -0.09129(13) 0.29785(10) 0.0221(3) Uani 1 1 d . . .
H6 H 0.4312 -0.0671 0.2442 0.026 Uiso 1 1 calc R . .
C7 C 0.19322(12) 0.23217(12) 0.36159(10) 0.0172(3) Uani 1 1 d . . .
C8 C 0.24684(14) 0.18630(14) 0.44459(10) 0.0238(3) Uani 1 1 d . . .
H8 H 0.2934 0.1044 0.4574 0.029 Uiso 1 1 calc R . .
C9 C 0.23290(16) 0.25921(16) 0.50903(11) 0.0306(4) Uani 1 1 d . . .
H9 H 0.2695 0.2268 0.5656 0.037 Uiso 1 1 calc R . .
C10 C 0.16596(16) 0.37854(15) 0.49080(12) 0.0308(4) Uani 1 1 d . . .
H10 H 0.1558 0.4281 0.5351 0.037 Uiso 1 1 calc R . .
C11 C 0.11386(14) 0.42575(14) 0.40797(12) 0.0280(3) Uani 1 1 d . . .
H11 H 0.0689 0.5079 0.3950 0.034 Uiso 1 1 calc R . .
C12 C 0.12705(13) 0.35325(13) 0.34365(11) 0.0217(3) Uani 1 1 d . . .
H12 H 0.0908 0.3863 0.2870 0.026 Uiso 1 1 calc R . .
C13 C -0.05690(11) 0.26983(12) 0.28059(9) 0.0152(3) Uani 1 1 d . . .
C14 C -0.07122(12) 0.26773(12) 0.37705(10) 0.0162(3) Uani 1 1 d . . .
C15 C -0.16104(12) 0.35267(12) 0.42581(10) 0.0188(3) Uani 1 1 d . . .
C16 C -0.24705(13) 0.44676(13) 0.37856(11) 0.0228(3) Uani 1 1 d . . .
C17 C -0.24024(13) 0.45310(13) 0.28335(11) 0.0239(3) Uani 1 1 d . . .
C18 C -0.14811(12) 0.36637(13) 0.23704(10) 0.0186(3) Uani 1 1 d . . .
C19 C 0.06300(11) 0.20789(12) 0.11436(9) 0.0148(3) Uani 1 1 d . . .
C20 C 0.08334(12) 0.30307(12) 0.07790(10) 0.0166(3) Uani 1 1 d . . .
C21 C 0.08812(12) 0.34426(12) -0.01509(10) 0.0198(3) Uani 1 1 d . . .
C22 C 0.06420(13) 0.29447(13) -0.07869(10) 0.0215(3) Uani 1 1 d . . .
C23 C 0.03951(13) 0.20256(13) -0.04712(10) 0.0203(3) Uani 1 1 d . . .
C24 C 0.04031(12) 0.16083(12) 0.04647(10) 0.0162(3) Uani 1 1 d . . .
C25 C 0.05896(12) 0.03864(12) 0.24965(9) 0.0153(3) Uani 1 1 d . . .
C26 C -0.02261(13) 0.00966(13) 0.30489(10) 0.0194(3) Uani 1 1 d . . .
C27 C -0.01134(15) -0.10269(15) 0.32347(10) 0.0254(3) Uani 1 1 d . . .
C28 C 0.08501(16) -0.19285(13) 0.28614(11) 0.0262(3) Uani 1 1 d . . .
C29 C 0.16822(14) -0.16929(13) 0.22935(10) 0.0227(3) Uani 1 1 d . . .
C30 C 0.15287(12) -0.05674(12) 0.21188(10) 0.0176(3) Uani 1 1 d . . .
C31 C -0.35330(14) -0.01369(14) 0.10878(13) 0.0292(4) Uani 1 1 d . . .
H31A H -0.2977 -0.0477 0.0551 0.035 Uiso 1 1 calc R . .
H31B H -0.4302 -0.0073 0.0993 0.035 Uiso 1 1 calc R . .
C32 C -0.30916(16) -0.09414(15) 0.19621(14) 0.0364(4) Uani 1 1 d . . .
H32A H -0.2321 -0.1023 0.2052 0.055 Uiso 1 1 calc R . .
H32B H -0.3019 -0.1709 0.1909 0.055 Uiso 1 1 calc R . .
H32C H -0.3647 -0.0617 0.2495 0.055 Uiso 1 1 calc R . .
C33 C -0.25723(14) 0.10743(15) 0.08724(14) 0.0339(4) Uani 1 1 d . . .
H33A H -0.2200 0.0746 0.0279 0.041 Uiso 1 1 calc R . .
H33B H -0.2026 0.0612 0.1360 0.041 Uiso 1 1 calc R . .
C34 C -0.28080(17) 0.23186(17) 0.0774(2) 0.0575(7) Uani 1 1 d . . .
H34A H -0.3366 0.2776 0.0304 0.086 Uiso 1 1 calc R . .
H34B H -0.2071 0.2368 0.0583 0.086 Uiso 1 1 calc R . .
H34C H -0.3141 0.2629 0.1372 0.086 Uiso 1 1 calc R . .
C35 C -0.40332(17) 0.18938(19) 0.32048(15) 0.0450(5) Uani 1 1 d . . .
H35A H -0.3742 0.2309 0.3515 0.054 Uiso 1 1 calc R . .
H35B H -0.3379 0.1404 0.2780 0.054 Uiso 1 1 calc R . .
C36 C -0.4372(2) 0.1121(2) 0.39252(16) 0.0538(6) Uani 1 1 d . . .
H36A H -0.4893 0.1572 0.4424 0.081 Uiso 1 1 calc R . .
H36B H -0.3664 0.0477 0.4183 0.081 Uiso 1 1 calc R . .
H36C H -0.4781 0.0806 0.3642 0.081 Uiso 1 1 calc R . .
C37 C -0.58943(17) 0.36299(17) 0.31725(14) 0.0384(4) Uani 1 1 d . . .
H37A H -0.6102 0.3261 0.3774 0.046 Uiso 1 1 calc R . .
H37B H -0.6600 0.4026 0.2819 0.046 Uiso 1 1 calc R . .
C38 C -0.5565(3) 0.4526(2) 0.33569(17) 0.0584(6) Uani 1 1 d . . .
H38A H -0.4930 0.4158 0.3773 0.088 Uiso 1 1 calc R . .
H38B H -0.6250 0.5151 0.3649 0.088 Uiso 1 1 calc R . .
H38C H -0.5299 0.4853 0.2769 0.088 Uiso 1 1 calc R . .
C39 C -0.62351(16) 0.47822(15) 0.07517(13) 0.0331(4) Uani 1 1 d . . .
H39A H -0.6056 0.5286 0.0233 0.040 Uiso 1 1 calc R . .
H39B H -0.5882 0.4781 0.1303 0.040 Uiso 1 1 calc R . .
C40 C -0.75425(17) 0.52949(16) 0.09617(15) 0.0390(4) Uani 1 1 d . . .
H40A H -0.7909 0.5384 0.0398 0.059 Uiso 1 1 calc R . .
H40B H -0.7841 0.6060 0.1177 0.059 Uiso 1 1 calc R . .
H40C H -0.7732 0.4776 0.1448 0.059 Uiso 1 1 calc R . .
C41 C -0.58924(18) 0.35828(17) -0.04188(13) 0.0386(4) Uani 1 1 d . . .
H41A H -0.5532 0.4013 -0.0863 0.046 Uiso 1 1 calc R . .
H41B H -0.6748 0.3982 -0.0485 0.046 Uiso 1 1 calc R . .
C42 C -0.5383(2) 0.23630(17) -0.06485(13) 0.0441(5) Uani 1 1 d . . .
H42A H -0.4532 0.1974 -0.0602 0.066 Uiso 1 1 calc R . .
H42B H -0.5541 0.2377 -0.1283 0.066 Uiso 1 1 calc R . .
H42C H -0.5741 0.1937 -0.0211 0.066 Uiso 1 1 calc R . .
Li1 Li -0.5203(2) 0.2291(2) 0.15212(19) 0.0243(5) Uani 1 1 d . . .
B1 B 0.33309(14) 0.15356(15) 0.18010(12) 0.0194(3) Uani 1 1 d . . .
B2 B 0.05583(13) 0.16713(13) 0.22705(10) 0.0140(3) Uani 1 1 d . . .
O1 O -0.36623(9) 0.10086(9) 0.11187(8) 0.0268(2) Uani 1 1 d . . .
O2 O -0.49806(10) 0.27413(11) 0.26642(8) 0.0307(3) Uani 1 1 d . . .
O3 O -0.56947(9) 0.36038(9) 0.05055(7) 0.0235(2) Uani 1 1 d . . .
F1 F 0.00462(7) 0.17486(7) 0.42952(6) 0.02046(18) Uani 1 1 d . . .
F2 F -0.16599(8) 0.34376(8) 0.51884(6) 0.0259(2) Uani 1 1 d . . .
F3 F -0.33683(8) 0.52989(8) 0.42407(7) 0.0340(2) Uani 1 1 d . . .
F4 F -0.32481(9) 0.54394(9) 0.23593(7) 0.0380(3) Uani 1 1 d . . .
F5 F -0.15483(7) 0.38090(8) 0.14421(6) 0.0249(2) Uani 1 1 d . . .
F6 F 0.09200(8) 0.36669(7) 0.13680(6) 0.02169(19) Uani 1 1 d . . .
F7 F 0.11134(8) 0.43507(8) -0.04398(6) 0.0261(2) Uani 1 1 d . . .
F8 F 0.06309(9) 0.33619(8) -0.16909(6) 0.0317(2) Uani 1 1 d . . .
F9 F 0.01306(9) 0.15380(8) -0.10752(6) 0.0288(2) Uani 1 1 d . . .
F10 F 0.01246(7) 0.07167(7) 0.06869(6) 0.02095(18) Uani 1 1 d . . .
F11 F -0.12245(8) 0.09240(8) 0.34380(6) 0.0279(2) Uani 1 1 d . . .
F12 F -0.09618(10) -0.12225(10) 0.37642(7) 0.0384(3) Uani 1 1 d . . .
F13 F 0.09621(11) -0.30156(8) 0.30098(7) 0.0388(3) Uani 1 1 d . . .
F14 F 0.26226(9) -0.25601(8) 0.18936(7) 0.0332(2) Uani 1 1 d . . .
F15 F 0.23514(7) -0.03910(7) 0.15173(6) 0.02038(18) Uani 1 1 d . . .
P1 P 0.21509(3) 0.13816(3) 0.27414(2) 0.01332(9) 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
C1 C6 1.394(2) . ?
C1 C2 1.399(2) . ?
C1 P1 1.8374(14) . ?
C2 C3 1.387(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.386(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.382(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.393(2) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.393(2) . ?
C7 C12 1.399(2) . ?
C7 P1 1.8329(14) . ?
C8 C9 1.394(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.382(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.383(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.391(2) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.3937(19) . ?
C13 C14 1.3949(19) . ?
C13 B2 1.6480(19) . ?
C14 F1 1.3469(16) . ?
C14 C15 1.3784(19) . ?
C15 F2 1.3428(16) . ?
C15 C16 1.372(2) . ?
C16 F3 1.3418(16) . ?
C16 C17 1.376(2) . ?
C17 F4 1.3471(17) . ?
C17 C18 1.383(2) . ?
C18 F5 1.3522(16) . ?
C19 C20 1.3919(19) . ?
C19 C24 1.3931(19) . ?
C19 B2 1.646(2) . ?
C20 F6 1.3524(16) . ?
C20 C21 1.378(2) . ?
C21 F7 1.3424(16) . ?
C21 C22 1.375(2) . ?
C22 F8 1.3410(17) . ?
C22 C23 1.372(2) . ?
C23 F9 1.3471(17) . ?
C23 C24 1.384(2) . ?
C24 F10 1.3509(16) . ?
C25 C26 1.3843(19) . ?
C25 C30 1.3944(19) . ?
C25 B2 1.6382(19) . ?
C26 F11 1.3547(17) . ?
C26 C27 1.388(2) . ?
C27 F12 1.3425(18) . ?
C27 C28 1.369(2) . ?
C28 F13 1.3414(17) . ?
C28 C29 1.375(2) . ?
C29 F14 1.3498(18) . ?
C29 C30 1.372(2) . ?
C30 F15 1.3531(16) . ?
C31 O1 1.4369(19) . ?
C31 C32 1.505(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 O1 1.4403(19) . ?
C33 C34 1.493(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 O2 1.440(2) . ?
C35 C36 1.492(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 O2 1.428(2) . ?
C37 C38 1.502(3) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 O3 1.449(2) . ?
C39 C40 1.500(3) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 O3 1.427(2) . ?
C41 C42 1.492(3) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
Li1 O2 1.977(3) . ?
Li1 O3 1.983(3) . ?
Li1 O1 1.992(3) . ?
Li1 B1 2.477(3) 1_455 ?
B1 P1 1.9509(16) . ?
B1 Li1 2.477(3) 1_655 ?
B1 H3B 1.149(19) . ?
B1 H1B 1.131(19) . ?
B1 H2B 1.154(19) . ?
B2 P1 2.1206(15) . ?
 
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
C6 C1 C2 117.95(13) . . ?
C6 C1 P1 118.91(11) . . ?
C2 C1 P1 123.06(10) . . ?
C3 C2 C1 120.85(13) . . ?
C3 C2 H2 119.6 . . ?
C1 C2 H2 119.6 . . ?
C4 C3 C2 120.44(14) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C5 C4 C3 119.50(14) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C4 C5 C6 120.17(14) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C5 C6 C1 121.08(14) . . ?
C5 C6 H6 119.5 . . ?
C1 C6 H6 119.5 . . ?
C8 C7 C12 118.42(13) . . ?
C8 C7 P1 121.32(11) . . ?
C12 C7 P1 120.17(11) . . ?
C7 C8 C9 120.74(15) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 H8 119.6 . . ?
C10 C9 C8 120.12(16) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C9 C10 C11 119.90(15) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C10 C11 C12 120.17(15) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C11 C12 C7 120.64(15) . . ?
C11 C12 H12 119.7 . . ?
C7 C12 H12 119.7 . . ?
C18 C13 C14 112.35(12) . . ?
C18 C13 B2 125.25(12) . . ?
C14 C13 B2 122.39(12) . . ?
F1 C14 C15 115.29(12) . . ?
F1 C14 C13 119.38(12) . . ?
C15 C14 C13 125.28(13) . . ?
F2 C15 C16 119.74(12) . . ?
F2 C15 C14 120.83(13) . . ?
C16 C15 C14 119.42(13) . . ?
F3 C16 C15 120.92(13) . . ?
F3 C16 C17 120.60(13) . . ?
C15 C16 C17 118.47(13) . . ?
F4 C17 C16 119.30(13) . . ?
F4 C17 C18 120.45(13) . . ?
C16 C17 C18 120.25(13) . . ?
F5 C18 C17 114.11(12) . . ?
F5 C18 C13 121.71(12) . . ?
C17 C18 C13 124.17(13) . . ?
C20 C19 C24 112.47(12) . . ?
C20 C19 B2 121.60(12) . . ?
C24 C19 B2 125.71(12) . . ?
F6 C20 C21 115.59(12) . . ?
F6 C20 C19 119.06(12) . . ?
C21 C20 C19 125.21(13) . . ?
F7 C21 C22 119.60(13) . . ?
F7 C21 C20 120.94(13) . . ?
C22 C21 C20 119.41(13) . . ?
F8 C22 C23 120.94(14) . . ?
F8 C22 C21 120.67(14) . . ?
C23 C22 C21 118.39(13) . . ?
F9 C23 C22 119.70(13) . . ?
F9 C23 C24 119.99(13) . . ?
C22 C23 C24 120.31(13) . . ?
F10 C24 C23 114.45(12) . . ?
F10 C24 C19 121.42(12) . . ?
C23 C24 C19 124.08(13) . . ?
C26 C25 C30 112.85(12) . . ?
C26 C25 B2 127.54(12) . . ?
C30 C25 B2 119.60(12) . . ?
F11 C26 C25 121.00(13) . . ?
F11 C26 C27 114.95(13) . . ?
C25 C26 C27 124.05(14) . . ?
F12 C27 C28 120.14(14) . . ?
F12 C27 C26 119.91(15) . . ?
C28 C27 C26 119.94(14) . . ?
F13 C28 C27 121.00(15) . . ?
F13 C28 C29 120.17(15) . . ?
C27 C28 C29 118.77(13) . . ?
F14 C29 C30 120.64(14) . . ?
F14 C29 C28 119.96(13) . . ?
C30 C29 C28 119.38(14) . . ?
F15 C30 C29 116.13(13) . . ?
F15 C30 C25 118.88(12) . . ?
C29 C30 C25 124.97(14) . . ?
O1 C31 C32 112.43(14) . . ?
O1 C31 H31A 109.1 . . ?
C32 C31 H31A 109.1 . . ?
O1 C31 H31B 109.1 . . ?
C32 C31 H31B 109.1 . . ?
H31A C31 H31B 107.9 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O1 C33 C34 109.39(14) . . ?
O1 C33 H33A 109.8 . . ?
C34 C33 H33A 109.8 . . ?
O1 C33 H33B 109.8 . . ?
C34 C33 H33B 109.8 . . ?
H33A C33 H33B 108.2 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O2 C35 C36 113.71(17) . . ?
O2 C35 H35A 108.8 . . ?
C36 C35 H35A 108.8 . . ?
O2 C35 H35B 108.8 . . ?
C36 C35 H35B 108.8 . . ?
H35A C35 H35B 107.7 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O2 C37 C38 113.40(17) . . ?
O2 C37 H37A 108.9 . . ?
C38 C37 H37A 108.9 . . ?
O2 C37 H37B 108.9 . . ?
C38 C37 H37B 108.9 . . ?
H37A C37 H37B 107.7 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O3 C39 C40 113.69(14) . . ?
O3 C39 H39A 108.8 . . ?
C40 C39 H39A 108.8 . . ?
O3 C39 H39B 108.8 . . ?
C40 C39 H39B 108.8 . . ?
H39A C39 H39B 107.7 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O3 C41 C42 111.38(15) . . ?
O3 C41 H41A 109.4 . . ?
C42 C41 H41A 109.4 . . ?
O3 C41 H41B 109.4 . . ?
C42 C41 H41B 109.4 . . ?
H41A C41 H41B 108.0 . . ?
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 . . ?
O2 Li1 O3 112.38(13) . . ?
O2 Li1 O1 106.79(13) . . ?
O3 Li1 O1 109.18(13) . . ?
O2 Li1 B1 112.11(13) . 1_455 ?
O3 Li1 B1 108.43(12) . 1_455 ?
O1 Li1 B1 107.82(12) . 1_455 ?
P1 B1 Li1 141.70(11) . 1_655 ?
P1 B1 H3B 106.8(10) . . ?
Li1 B1 H3B 61.1(10) 1_655 . ?
P1 B1 H1B 111.3(10) . . ?
Li1 B1 H1B 106.6(10) 1_655 . ?
H3B B1 H1B 113.8(14) . . ?
P1 B1 H2B 106.2(9) . . ?
Li1 B1 H2B 53.8(9) 1_655 . ?
H3B B1 H2B 108.6(13) . . ?
H1B B1 H2B 109.8(14) . . ?
C25 B2 C19 111.42(11) . . ?
C25 B2 C13 114.10(11) . . ?
C19 B2 C13 110.57(11) . . ?
C25 B2 P1 103.53(9) . . ?
C19 B2 P1 106.67(9) . . ?
C13 B2 P1 110.07(9) . . ?
C31 O1 C33 112.56(12) . . ?
C31 O1 Li1 121.00(12) . . ?
C33 O1 Li1 126.39(12) . . ?
C37 O2 C35 114.23(14) . . ?
C37 O2 Li1 123.76(13) . . ?
C35 O2 Li1 117.95(13) . . ?
C41 O3 C39 111.85(13) . . ?
C41 O3 Li1 127.59(13) . . ?
C39 O3 Li1 118.17(12) . . ?
C7 P1 C1 104.30(6) . . ?
C7 P1 B1 105.85(7) . . ?
C1 P1 B1 106.82(7) . . ?
C7 P1 B2 113.31(6) . . ?
C1 P1 B2 108.58(6) . . ?
B1 P1 B2 117.06(7) . . ?
 
_diffrn_measured_fraction_theta_max    0.996
_diffrn_reflns_theta_full              27.50
_diffrn_measured_fraction_theta_full   0.996
_refine_diff_density_max    0.808
_refine_diff_density_min   -0.335
_refine_diff_density_rms    0.049
