 
data_linpom 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C58 H58 Li2 N2 O8 P2' 
_chemical_formula_weight          986.88 
 
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' 
 'N'  'N'   0.0061   0.0033 
 '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' 
 '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' 
 
_symmetry_cell_setting            Triclinic 
_symmetry_space_group_name_H-M    'P-1' 
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, -y, -z' 
 
_cell_length_a                    9.6448(4) 
_cell_length_b                    12.0294(5) 
_cell_length_c                    12.2900(5) 
_cell_angle_alpha                 101.4130(10) 
_cell_angle_beta                  102.4470(10) 
_cell_angle_gamma                 103.5140(10) 
_cell_volume                      1306.74(9) 
_cell_formula_units_Z             1 
_cell_measurement_temperature     100(2) 
_cell_measurement_reflns_used     900 
_cell_measurement_theta_min       2 
_cell_measurement_theta_max       30 
 
_exptl_crystal_description        prism 
_exptl_crystal_colour             yellow 
_exptl_crystal_size_max           0.39 
_exptl_crystal_size_mid           0.31 
_exptl_crystal_size_min           0.25 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.254 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              520 
_exptl_absorpt_coefficient_mu     0.140 
_exptl_absorpt_correction_type    'multi-scan' 
_exptl_absorpt_correction_T_min   0.9475 
_exptl_absorpt_correction_T_max   0.9659 
_exptl_absorpt_process_details    'SADABS (Sheldrick, 1998)' 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       100(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   'CCD area detector' 
_diffrn_measurement_method        'omega scans' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             8467 
_diffrn_reflns_av_R_equivalents   0.0156 
_diffrn_reflns_av_sigmaI/netI     0.0330 
_diffrn_reflns_limit_h_min        -12 
_diffrn_reflns_limit_h_max        9 
_diffrn_reflns_limit_k_min        -15 
_diffrn_reflns_limit_k_max        14 
_diffrn_reflns_limit_l_min        -15 
_diffrn_reflns_limit_l_max        15 
_diffrn_reflns_theta_min          1.80 
_diffrn_reflns_theta_max          27.00 
_reflns_number_total              5648 
_reflns_number_gt                 4530 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        'Bruker SMART' 
_computing_cell_refinement        'Bruker SMART' 
_computing_data_reduction         'Bruker SHELXTL' 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     'Bruker SHELXTL' 
_computing_publication_material   'Bruker SHELXTL' 
 
_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)+(0.0712P)²+0.1787P] 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      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          5648 
_refine_ls_number_parameters      331 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0599 
_refine_ls_R_factor_gt            0.0453 
_refine_ls_wR_factor_ref          0.1209 
_refine_ls_wR_factor_gt           0.1137 
_refine_ls_goodness_of_fit_ref    1.043 
_refine_ls_restrained_S_all       1.043 
_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 -0.5031(2) -0.07518(19) 0.90588(19) 0.0263(5) Uani 1 1 d . . . 
P1 P -0.58743(3) -0.27066(3) 0.69187(3) 0.02089(7) Uani 1 1 d . . . 
N1 N -0.31488(11) -0.08694(9) 0.85480(9) 0.0223(2) Uani 1 1 d . . . 
O1 O -0.63805(10) -0.18699(8) 0.76970(8) 0.0251(2) Uani 1 1 d . . . 
O2 O -0.42725(9) 0.08977(7) 0.96260(7) 0.0235(2) Uani 1 1 d . . . 
C1 C -0.31931(14) 0.16393(11) 0.94449(10) 0.0220(3) Uani 1 1 d . . . 
C2 C -0.21583(14) 0.12714(11) 0.88768(10) 0.0226(3) Uani 1 1 d . . . 
C3 C -0.10657(14) 0.21297(12) 0.86450(11) 0.0264(3) Uani 1 1 d . . . 
H3A H -0.0392 0.1878 0.8263 0.032 Uiso 1 1 calc R . . 
C4 C -0.09465(15) 0.33185(12) 0.89552(12) 0.0286(3) Uani 1 1 d . . . 
H4A H -0.0213 0.3879 0.8779 0.034 Uiso 1 1 calc R . . 
C5 C -0.19302(15) 0.36862(12) 0.95366(11) 0.0276(3) Uani 1 1 d . . . 
H5A H -0.1855 0.4505 0.9762 0.033 Uiso 1 1 calc R . . 
C6 C -0.30021(14) 0.28769(11) 0.97850(11) 0.0250(3) Uani 1 1 d . . . 
H6A H -0.3635 0.3155 1.0197 0.030 Uiso 1 1 calc R . . 
C7 C -0.21595(14) 0.00513(11) 0.85153(11) 0.0229(3) Uani 1 1 d . . . 
H7 H -0.1371(16) -0.0072(12) 0.8214(13) 0.027(4) Uiso 1 1 d . . . 
C8 C -0.29262(14) -0.19961(11) 0.82370(10) 0.0229(3) Uani 1 1 d . . . 
C9 C -0.41523(14) -0.29668(11) 0.75709(10) 0.0232(3) Uani 1 1 d . . . 
C10 C -0.39706(15) -0.41042(11) 0.73476(11) 0.0271(3) Uani 1 1 d . . . 
H10A H -0.4798 -0.4763 0.6914 0.033 Uiso 1 1 calc R . . 
C11 C -0.26061(16) -0.42855(12) 0.77477(12) 0.0318(3) Uani 1 1 d . . . 
H11A H -0.2500 -0.5062 0.7590 0.038 Uiso 1 1 calc R . . 
C12 C -0.13981(16) -0.33276(13) 0.83793(12) 0.0317(3) Uani 1 1 d . . . 
H12A H -0.0456 -0.3447 0.8641 0.038 Uiso 1 1 calc R . . 
C13 C -0.15532(15) -0.21969(12) 0.86318(11) 0.0285(3) Uani 1 1 d . . . 
H13A H -0.0719 -0.1549 0.9078 0.034 Uiso 1 1 calc R . . 
C14 C -0.72686(14) -0.41231(11) 0.63702(11) 0.0231(3) Uani 1 1 d . . . 
C15 C -0.82876(15) -0.43986(12) 0.69926(12) 0.0302(3) Uani 1 1 d . . . 
H15A H -0.8224 -0.3855 0.7690 0.036 Uiso 1 1 calc R . . 
C16 C -0.93987(16) -0.54707(13) 0.65935(13) 0.0357(3) Uani 1 1 d . . . 
H16A H -1.0096 -0.5658 0.7018 0.043 Uiso 1 1 calc R . . 
C17 C -0.94949(16) -0.62691(12) 0.55780(13) 0.0339(3) Uani 1 1 d . . . 
H17A H -1.0248 -0.7006 0.5315 0.041 Uiso 1 1 calc R . . 
C18 C -0.84973(16) -0.59926(12) 0.49501(13) 0.0322(3) Uani 1 1 d . . . 
H18A H -0.8573 -0.6535 0.4248 0.039 Uiso 1 1 calc R . . 
C19 C -0.73830(15) -0.49230(12) 0.53428(12) 0.0290(3) Uani 1 1 d . . . 
H19A H -0.6696 -0.4736 0.4910 0.035 Uiso 1 1 calc R . . 
C20 C -0.56068(13) -0.22401(10) 0.56528(10) 0.0217(3) Uani 1 1 d . . . 
C21 C -0.64926(15) -0.15831(11) 0.52092(12) 0.0272(3) Uani 1 1 d . . . 
H21A H -0.7144 -0.1326 0.5615 0.033 Uiso 1 1 calc R . . 
C22 C -0.64259(17) -0.13027(13) 0.41750(13) 0.0343(3) Uani 1 1 d . . . 
H22A H -0.7031 -0.0854 0.3874 0.041 Uiso 1 1 calc R . . 
C23 C -0.54794(17) -0.16772(13) 0.35825(12) 0.0345(3) Uani 1 1 d . . . 
H23A H -0.5451 -0.1495 0.2868 0.041 Uiso 1 1 calc R . . 
C24 C -0.45756(16) -0.23138(13) 0.40214(12) 0.0317(3) Uani 1 1 d . . . 
H24A H -0.3918 -0.2560 0.3617 0.038 Uiso 1 1 calc R . . 
C25 C -0.46346(15) -0.25935(12) 0.50621(11) 0.0267(3) Uani 1 1 d . . . 
H25A H -0.4010 -0.3026 0.5370 0.032 Uiso 1 1 calc R . . 
O1S O 0.24477(11) 0.25950(8) 0.79634(9) 0.0343(2) Uani 1 1 d . . . 
O2S O 0.04307(12) 0.02401(10) 0.70559(11) 0.0472(3) Uani 1 1 d . . . 
C1S C 0.31894(19) 0.36645(14) 0.88281(16) 0.0442(4) Uani 1 1 d . . . 
H1SA H 0.2959 0.4328 0.8551 0.066 Uiso 1 1 calc R . . 
H1SB H 0.4262 0.3779 0.9008 0.066 Uiso 1 1 calc R . . 
H1SC H 0.2861 0.3628 0.9525 0.066 Uiso 1 1 calc R . . 
C2S C 0.26517(18) 0.16024(13) 0.83572(15) 0.0394(4) Uani 1 1 d . . . 
H2SA H 0.2172 0.1528 0.8985 0.047 Uiso 1 1 calc R . . 
H2SB H 0.3724 0.1710 0.8669 0.047 Uiso 1 1 calc R . . 
C3S C 0.19911(18) 0.05028(13) 0.73836(16) 0.0430(4) Uani 1 1 d . . . 
H3SA H 0.2376 0.0617 0.6717 0.052 Uiso 1 1 calc R . . 
H3SB H 0.2278 -0.0168 0.7626 0.052 Uiso 1 1 calc R . . 
C4S C -0.0234(2) -0.08549(16) 0.62083(19) 0.0624(6) Uani 1 1 d . . . 
H4SA H -0.1315 -0.1020 0.6008 0.094 Uiso 1 1 calc R . . 
H4SB H 0.0047 -0.1489 0.6513 0.094 Uiso 1 1 calc R . . 
H4SC H 0.0105 -0.0814 0.5517 0.094 Uiso 1 1 calc R . . 
 
 
_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 1.874(2) . ? 
Li1 O2 1.903(2) 2_457 ? 
Li1 O1 1.912(2) . ? 
Li1 N1 2.070(3) . ? 
Li1 Li1 2.619(4) 2_457 ? 
Li1 P1 2.974(2) . ? 
P1 O1 1.4887(9) . ? 
P1 C14 1.8028(12) . ? 
P1 C20 1.8035(13) . ? 
P1 C9 1.8075(13) . ? 
N1 C7 1.2957(16) . ? 
N1 C8 1.4126(17) . ? 
O2 C1 1.2936(15) . ? 
O2 Li1 1.903(2) 2_457 ? 
C1 C6 1.4202(18) . ? 
C1 C2 1.4367(19) . ? 
C2 C3 1.4124(18) . ? 
C2 C7 1.4466(18) . ? 
C3 C4 1.3756(19) . ? 
C4 C5 1.403(2) . ? 
C5 C6 1.3759(19) . ? 
C8 C13 1.4023(18) . ? 
C8 C9 1.4111(17) . ? 
C9 C10 1.4008(18) . ? 
C10 C11 1.385(2) . ? 
C11 C12 1.3844(19) . ? 
C12 C13 1.384(2) . ? 
C14 C15 1.3903(19) . ? 
C14 C19 1.3935(18) . ? 
C15 C16 1.3890(19) . ? 
C16 C17 1.387(2) . ? 
C17 C18 1.380(2) . ? 
C18 C19 1.3884(18) . ? 
C20 C21 1.3917(19) . ? 
C20 C25 1.3945(19) . ? 
C21 C22 1.389(2) . ? 
C22 C23 1.384(2) . ? 
C23 C24 1.382(2) . ? 
C24 C25 1.395(2) . ? 
O1S C2S 1.4128(19) . ? 
O1S C1S 1.4132(18) . ? 
O2S C3S 1.4117(19) . ? 
O2S C4S 1.416(2) . ? 
C2S C3S 1.496(2) . ? 
 
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 O2 92.19(10) . 2_457 ? 
O2 Li1 O1 137.74(14) . . ? 
O2 Li1 O1 110.54(11) 2_457 . ? 
O2 Li1 N1 91.71(10) . . ? 
O2 Li1 N1 136.49(13) 2_457 . ? 
O1 Li1 N1 94.77(10) . . ? 
O2 Li1 Li1 46.54(7) . 2_457 ? 
O2 Li1 Li1 45.65(8) 2_457 2_457 ? 
O1 Li1 Li1 141.67(16) . 2_457 ? 
N1 Li1 Li1 123.24(14) . 2_457 ? 
O2 Li1 P1 142.49(11) . . ? 
O2 Li1 P1 123.60(10) 2_457 . ? 
O1 Li1 P1 25.27(4) . . ? 
N1 Li1 P1 70.74(7) . . ? 
Li1 Li1 P1 165.82(14) 2_457 . ? 
O1 P1 C14 110.01(6) . . ? 
O1 P1 C20 113.23(6) . . ? 
C14 P1 C20 104.94(6) . . ? 
O1 P1 C9 115.16(5) . . ? 
C14 P1 C9 107.42(6) . . ? 
C20 P1 C9 105.41(6) . . ? 
O1 P1 Li1 33.25(6) . . ? 
C14 P1 Li1 134.08(6) . . ? 
C20 P1 Li1 114.83(6) . . ? 
C9 P1 Li1 83.83(6) . . ? 
C7 N1 C8 118.76(11) . . ? 
C7 N1 Li1 122.56(11) . . ? 
C8 N1 Li1 118.67(10) . . ? 
P1 O1 Li1 121.48(9) . . ? 
C1 O2 Li1 130.81(11) . . ? 
C1 O2 Li1 134.36(10) . 2_457 ? 
Li1 O2 Li1 87.82(10) . 2_457 ? 
O2 C1 C6 120.53(12) . . ? 
O2 C1 C2 122.82(11) . . ? 
C6 C1 C2 116.64(11) . . ? 
C3 C2 C1 119.51(12) . . ? 
C3 C2 C7 116.74(12) . . ? 
C1 C2 C7 123.75(11) . . ? 
C4 C3 C2 122.09(13) . . ? 
C3 C4 C5 118.66(12) . . ? 
C6 C5 C4 120.91(12) . . ? 
C5 C6 C1 122.12(13) . . ? 
N1 C7 C2 126.09(12) . . ? 
C13 C8 C9 118.89(12) . . ? 
C13 C8 N1 122.23(11) . . ? 
C9 C8 N1 118.73(11) . . ? 
C10 C9 C8 119.08(12) . . ? 
C10 C9 P1 121.19(9) . . ? 
C8 C9 P1 119.50(10) . . ? 
C11 C10 C9 121.17(12) . . ? 
C12 C11 C10 119.57(13) . . ? 
C11 C12 C13 120.45(13) . . ? 
C12 C13 C8 120.80(12) . . ? 
C15 C14 C19 119.52(12) . . ? 
C15 C14 P1 117.77(10) . . ? 
C19 C14 P1 122.69(10) . . ? 
C16 C15 C14 119.88(13) . . ? 
C17 C16 C15 120.31(14) . . ? 
C18 C17 C16 119.99(13) . . ? 
C17 C18 C19 120.08(13) . . ? 
C18 C19 C14 120.22(13) . . ? 
C21 C20 C25 119.48(12) . . ? 
C21 C20 P1 118.13(10) . . ? 
C25 C20 P1 122.19(10) . . ? 
C22 C21 C20 120.08(13) . . ? 
C23 C22 C21 120.06(14) . . ? 
C24 C23 C22 120.52(14) . . ? 
C23 C24 C25 119.61(14) . . ? 
C20 C25 C24 120.22(13) . . ? 
C2S O1S C1S 111.52(12) . . ? 
C3S O2S C4S 111.33(13) . . ? 
O1S C2S C3S 109.89(14) . . ? 
O2S C3S C2S 110.02(13) . . ? 
 
_diffrn_measured_fraction_theta_max    0.990 
_diffrn_reflns_theta_full              27.00 
_diffrn_measured_fraction_theta_full   0.990 
_refine_diff_density_max    0.591 
_refine_diff_density_min   -0.294 
_refine_diff_density_rms    0.058 

_publ_section_references 
; 
Bruker (2003) SAINTPlus Data Reduction and Correction Program v. 6.45a, Bruker 
AXS, Madison, Wisconsin, USA. 
  
Bruker (2005) SMART. Bruker Molecular Analysis Research Tool, 
v. 5.632 Bruker AXS, Madison, Wisconsin, USA. 
  
Sheldrick G.M. (1998a). SADABS v.2.01, Bruker/Siemens Area Detector 
Absorption Correction Program, Bruker AXS, Madison, Wisconsin, USA. 
  
Sheldrick G.M. (2000). SHELXTL v. 6.12, Structure Determination Software 
Suite, Bruker AXS, Madison, Wisconsin, USA. 
;
