Supplementary Material (ESI) for Chemical Communications
This journal is © The Royal Society of Chemistry 2003

data_global
_publ_contact_author_email       S.T.LIDDLE@NCL.AC.UK
_publ_contact_author_name        'Dr Stephen T. Liddle'
_journal_name_full               Chem.Commun.
_journal_coden_Cambridge         0182
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
loop_
_publ_author_name
S.T.Liddle
K.Izod

data_2
_database_code_CSD               201226

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         [MesP=C(But)P(X)Mes]
_chemical_formula_sum            'C23 H31 Br0.36 Cl0.64 P2'
_chemical_formula_weight         420.87

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'
P P 0.1023 0.0942 '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'
Br Br -0.2901 2.4595 '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                   8.8412(6)
_cell_length_b                   9.4818(6)
_cell_length_c                   14.4128(10)
_cell_angle_alpha                109.001(2)
_cell_angle_beta                 92.033(2)
_cell_angle_gamma                98.202(2)
_cell_volume                     1126.37(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7352
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      28.59

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.70
_exptl_crystal_size_min          0.32
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             445
_exptl_absorpt_coefficient_mu    0.912
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.5290
_exptl_absorpt_correction_T_max  0.7589
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(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  'Bruker SMART 1K CCD diffractometer'
_diffrn_measurement_method       '\w rotation with narrow frames'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            8092
_diffrn_reflns_av_R_equivalents  0.0189
_diffrn_reflns_av_sigmaI/netI    0.0265
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.29
_diffrn_reflns_theta_max         25.00
_reflns_number_total             3930
_reflns_number_gt                3422
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0386P)^2^+0.5733P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       0
_refine_ls_number_reflns         3930
_refine_ls_number_parameters     245
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0307
_refine_ls_wR_factor_ref         0.0815
_refine_ls_wR_factor_gt          0.0781
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.001
_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
C1 C 0.6359(2) 0.8381(2) 0.76225(14) 0.0232(4) Uani 1 1 d . A .
C2 C 0.4958(2) 0.7154(2) 0.75591(15) 0.0289(4) Uani 1 1 d . . .
C3 C 0.3606(2) 0.7201(2) 0.68766(17) 0.0369(5) Uani 1 1 d . . .
H3A H 0.2763 0.6390 0.6845 0.055 Uiso 1 1 calc R . .
H3B H 0.3935 0.7063 0.6215 0.055 Uiso 1 1 calc R . .
H3C H 0.3258 0.8181 0.7134 0.055 Uiso 1 1 calc R . .
C4 C 0.5474(3) 0.5593(2) 0.71901(17) 0.0369(5) Uani 1 1 d . . .
H4A H 0.4614 0.4806 0.7173 0.055 Uiso 1 1 calc R . .
H4B H 0.6326 0.5570 0.7636 0.055 Uiso 1 1 calc R . .
H4C H 0.5810 0.5411 0.6526 0.055 Uiso 1 1 calc R . .
C5 C 0.4358(3) 0.7330(3) 0.85729(17) 0.0390(5) Uani 1 1 d . . .
H5A H 0.3457 0.6556 0.8499 0.058 Uiso 1 1 calc R . .
H5B H 0.4072 0.8335 0.8851 0.058 Uiso 1 1 calc R . .
H5C H 0.5162 0.7211 0.9014 0.058 Uiso 1 1 calc R . .
Br1 Br 0.64052(4) 0.68788(4) 0.52158(2) 0.03320(14) Uani 0.363(2) 1 d P A 1
Cl1 Cl 0.64052(4) 0.68788(4) 0.52158(2) 0.03320(14) Uani 0.637(2) 1 d P A 2
P1 P 0.76772(5) 0.81986(5) 0.66489(4) 0.02302(14) Uani 1 1 d . . .
C6 C 0.8065(2) 1.0023(2) 0.64488(13) 0.0218(4) Uani 1 1 d . A .
C7 C 0.9618(2) 1.0511(2) 0.63484(13) 0.0258(4) Uani 1 1 d . . .
C8 C 1.0027(2) 1.1903(2) 0.62254(14) 0.0318(5) Uani 1 1 d . A .
H8A H 1.1077 1.2244 0.6181 0.038 Uiso 1 1 calc R . .
C9 C 0.8958(3) 1.2812(2) 0.61656(16) 0.0349(5) Uani 1 1 d . . .
C10 C 0.7428(2) 1.2273(2) 0.62120(15) 0.0310(5) Uani 1 1 d . A .
H10A H 0.6677 1.2864 0.6142 0.037 Uiso 1 1 calc R . .
C11 C 0.6951(2) 1.0909(2) 0.63559(13) 0.0243(4) Uani 1 1 d . . .
C12 C 1.0875(2) 0.9585(3) 0.63473(16) 0.0357(5) Uani 1 1 d . A .
H12A H 1.1800 1.0031 0.6125 0.054 Uiso 1 1 calc R . .
H12B H 1.0538 0.8547 0.5901 0.054 Uiso 1 1 calc R . .
H12C H 1.1101 0.9574 0.7015 0.054 Uiso 1 1 calc R . .
C13 C 0.9422(3) 1.4314(3) 0.6017(2) 0.0590(8) Uani 1 1 d . A .
H13A H 1.0387 1.4310 0.5702 0.088 Uiso 1 1 calc R . .
H13B H 0.9563 1.5126 0.6656 0.088 Uiso 1 1 calc R . .
H13C H 0.8619 1.4480 0.5596 0.088 Uiso 1 1 calc R . .
C14 C 0.5258(2) 1.0447(2) 0.63945(16) 0.0307(4) Uani 1 1 d . A .
H14A H 0.4694 1.1169 0.6236 0.046 Uiso 1 1 calc R . .
H14B H 0.5061 1.0437 0.7057 0.046 Uiso 1 1 calc R . .
H14C H 0.4917 0.9435 0.5915 0.046 Uiso 1 1 calc R . .
P2 P 0.69699(6) 0.96343(6) 0.87577(4) 0.02930(15) Uani 1 1 d . . .
C15 C 0.8884(2) 1.0654(2) 0.87206(13) 0.0267(4) Uani 1 1 d . A .
C16 C 1.0191(2) 0.9981(2) 0.87672(13) 0.0280(4) Uani 1 1 d . . .
C17 C 1.1635(2) 1.0860(2) 0.88884(14) 0.0312(5) Uani 1 1 d . A .
H17A H 1.2519 1.0408 0.8921 0.037 Uiso 1 1 calc R . .
C18 C 1.1831(2) 1.2371(2) 0.89625(14) 0.0336(5) Uani 1 1 d . . .
C19 C 1.0526(2) 1.3032(2) 0.89555(14) 0.0328(5) Uani 1 1 d . A .
H19A H 1.0640 1.4074 0.9024 0.039 Uiso 1 1 calc R . .
C20 C 0.9064(2) 1.2211(2) 0.88504(14) 0.0293(4) Uani 1 1 d . . .
C21 C 1.0088(2) 0.8341(2) 0.86890(15) 0.0321(5) Uani 1 1 d . A .
H21A H 1.1085 0.8166 0.8909 0.048 Uiso 1 1 calc R . .
H21B H 0.9803 0.7696 0.8003 0.048 Uiso 1 1 calc R . .
H21C H 0.9310 0.8096 0.9105 0.048 Uiso 1 1 calc R . .
C22 C 1.3413(3) 1.3267(3) 0.9044(2) 0.0503(6) Uani 1 1 d . A .
H22A H 1.3509 1.4218 0.9597 0.076 Uiso 1 1 calc R . .
H22B H 1.3576 1.3486 0.8433 0.076 Uiso 1 1 calc R . .
H22C H 1.4184 1.2679 0.9157 0.076 Uiso 1 1 calc R . .
C23 C 0.7686(3) 1.3006(2) 0.88918(16) 0.0378(5) Uani 1 1 d . A .
H23A H 0.8028 1.4059 0.8939 0.057 Uiso 1 1 calc R . .
H23B H 0.7145 1.2980 0.9469 0.057 Uiso 1 1 calc R . .
H23C H 0.6993 1.2493 0.8293 0.057 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.0214(9) 0.0235(9) 0.0275(10) 0.0103(8) 0.0036(8) 0.0082(7)
C2 0.0269(10) 0.0249(10) 0.0363(11) 0.0116(9) 0.0072(9) 0.0047(8)
C3 0.0245(11) 0.0369(12) 0.0497(13) 0.0176(10) 0.0017(9) -0.0009(9)
C4 0.0414(12) 0.0272(11) 0.0457(13) 0.0158(10) 0.0105(10) 0.0069(9)
C5 0.0370(12) 0.0393(12) 0.0453(13) 0.0187(10) 0.0163(10) 0.0074(10)
Br1 0.0374(2) 0.0297(2) 0.0274(2) 0.00544(14) 0.00086(13) -0.00062(14)
Cl1 0.0374(2) 0.0297(2) 0.0274(2) 0.00544(14) 0.00086(13) -0.00062(14)
P1 0.0229(3) 0.0234(3) 0.0230(3) 0.0067(2) 0.00311(19) 0.00714(19)
C6 0.0218(9) 0.0227(9) 0.0180(9) 0.0031(7) 0.0013(7) 0.0030(7)
C7 0.0227(10) 0.0355(11) 0.0164(9) 0.0049(8) 0.0027(7) 0.0044(8)
C8 0.0254(10) 0.0370(12) 0.0266(10) 0.0052(9) 0.0067(8) -0.0037(9)
C9 0.0409(12) 0.0257(11) 0.0346(11) 0.0066(9) 0.0122(10) -0.0001(9)
C10 0.0337(11) 0.0255(10) 0.0344(11) 0.0082(9) 0.0084(9) 0.0094(8)
C11 0.0251(10) 0.0238(10) 0.0231(9) 0.0059(8) 0.0036(8) 0.0054(8)
C12 0.0243(11) 0.0562(14) 0.0307(11) 0.0168(10) 0.0073(9) 0.0128(10)
C13 0.0592(17) 0.0344(13) 0.087(2) 0.0255(14) 0.0263(15) 0.0021(12)
C14 0.0236(10) 0.0330(11) 0.0391(12) 0.0150(9) 0.0036(9) 0.0089(8)
P2 0.0271(3) 0.0350(3) 0.0233(3) 0.0051(2) 0.0051(2) 0.0074(2)
C15 0.0272(10) 0.0332(11) 0.0162(9) 0.0031(8) 0.0014(7) 0.0063(8)
C16 0.0307(11) 0.0346(11) 0.0170(9) 0.0047(8) 0.0025(8) 0.0087(8)
C17 0.0286(11) 0.0411(12) 0.0227(10) 0.0072(9) 0.0021(8) 0.0106(9)
C18 0.0318(11) 0.0417(12) 0.0231(10) 0.0067(9) 0.0021(8) 0.0024(9)
C19 0.0396(12) 0.0309(11) 0.0248(10) 0.0059(8) 0.0010(9) 0.0044(9)
C20 0.0326(11) 0.0343(11) 0.0173(9) 0.0026(8) -0.0006(8) 0.0088(9)
C21 0.0332(11) 0.0366(12) 0.0273(10) 0.0093(9) 0.0012(9) 0.0118(9)
C22 0.0361(13) 0.0521(15) 0.0581(16) 0.0156(13) 0.0048(11) -0.0015(11)
C23 0.0396(12) 0.0348(12) 0.0345(12) 0.0028(9) -0.0012(9) 0.0142(10)

_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 C2 1.552(3) . ?
C1 P1 1.8362(19) . ?
C1 P2 1.6938(19) . ?
C2 C3 1.536(3) . ?
C2 C4 1.542(3) . ?
C2 C5 1.538(3) . ?
Br1 P1 2.2018(6) . ?
P1 C6 1.8321(19) . ?
C6 C7 1.413(3) . ?
C6 C11 1.412(3) . ?
C7 C8 1.387(3) . ?
C7 C12 1.511(3) . ?
C8 C9 1.385(3) . ?
C9 C10 1.388(3) . ?
C9 C13 1.510(3) . ?
C10 C11 1.385(3) . ?
C11 C14 1.507(3) . ?
P2 C15 1.837(2) . ?
C15 C16 1.407(3) . ?
C15 C20 1.411(3) . ?
C16 C17 1.394(3) . ?
C16 C21 1.512(3) . ?
C17 C18 1.386(3) . ?
C18 C19 1.390(3) . ?
C18 C22 1.509(3) . ?
C19 C20 1.387(3) . ?
C20 C23 1.514(3) . ?

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
C2 C1 P1 122.85(13) . . ?
C2 C1 P2 116.49(14) . . ?
P1 C1 P2 118.05(10) . . ?
C1 C2 C3 112.44(16) . . ?
C1 C2 C4 108.32(16) . . ?
C1 C2 C5 111.95(17) . . ?
C3 C2 C4 110.17(18) . . ?
C3 C2 C5 106.93(17) . . ?
C4 C2 C5 106.89(16) . . ?
C1 P1 Br1 109.15(6) . . ?
C1 P1 C6 107.82(8) . . ?
Br1 P1 C6 97.94(6) . . ?
P1 C6 C7 114.98(14) . . ?
P1 C6 C11 125.49(14) . . ?
C7 C6 C11 119.49(17) . . ?
C6 C7 C8 118.97(18) . . ?
C6 C7 C12 123.60(18) . . ?
C8 C7 C12 117.42(18) . . ?
C7 C8 C9 122.31(18) . . ?
C8 C9 C10 117.74(19) . . ?
C8 C9 C13 121.5(2) . . ?
C10 C9 C13 120.7(2) . . ?
C9 C10 C11 122.66(19) . . ?
C6 C11 C10 118.67(17) . . ?
C6 C11 C14 123.59(17) . . ?
C10 C11 C14 117.74(17) . . ?
C1 P2 C15 109.18(9) . . ?
P2 C15 C16 120.05(15) . . ?
P2 C15 C20 119.17(14) . . ?
C16 C15 C20 119.49(18) . . ?
C15 C16 C17 118.69(19) . . ?
C15 C16 C21 122.55(18) . . ?
C17 C16 C21 118.76(18) . . ?
C16 C17 C18 122.44(19) . . ?
C17 C18 C19 118.00(19) . . ?
C17 C18 C22 120.9(2) . . ?
C19 C18 C22 121.1(2) . . ?
C18 C19 C20 121.7(2) . . ?
C15 C20 C19 119.47(18) . . ?
C15 C20 C23 121.09(19) . . ?
C19 C20 C23 119.43(19) . . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         0.317
_refine_diff_density_min         -0.276
_refine_diff_density_rms         0.047

#===END

data_3
_database_code_CSD               201227

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         [{ButC(PMes)2}Li(thf)3]
_chemical_formula_sum            'C35 H55 Li O3 P2'
_chemical_formula_weight         592.67

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'
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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.3121(5)
_cell_length_b                   16.3249(7)
_cell_length_c                   19.3487(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.365(2)
_cell_angle_gamma                90.00
_cell_volume                     3445.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    15974
_cell_measurement_theta_min      2.18
_cell_measurement_theta_max      28.4

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.54
_exptl_crystal_size_min          0.44
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.143
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1288
_exptl_absorpt_coefficient_mu    0.157
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.9045
_exptl_absorpt_correction_T_max  0.9339
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(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  'Bruker SMART 1K CCD diffractometer'
_diffrn_measurement_method       '\w rotation with narrow frames'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            24775
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_sigmaI/netI    0.0298
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.66
_diffrn_reflns_theta_max         25.00
_reflns_number_total             6074
_reflns_number_gt                4618
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0509P)^2^+3.0444P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6074
_refine_ls_number_parameters     389
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0708
_refine_ls_R_factor_gt           0.0492
_refine_ls_wR_factor_ref         0.1370
_refine_ls_wR_factor_gt          0.1182
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_restrained_S_all      1.083
_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
C1 C 0.3756(2) 0.13625(15) 0.12806(12) 0.0302(5) Uani 1 1 d . . .
C2 C 0.4285(2) 0.05196(16) 0.15929(13) 0.0354(6) Uani 1 1 d . . .
C3 C 0.4910(3) 0.00725(17) 0.10839(16) 0.0462(7) Uani 1 1 d . . .
H3A H 0.5226 -0.0456 0.1293 0.069 Uiso 1 1 calc R . .
H3B H 0.5589 0.0407 0.1014 0.069 Uiso 1 1 calc R . .
H3C H 0.4312 -0.0017 0.0621 0.069 Uiso 1 1 calc R . .
C4 C 0.5233(3) 0.06774(19) 0.23146(15) 0.0503(7) Uani 1 1 d . . .
H4A H 0.5560 0.0154 0.2530 0.075 Uiso 1 1 calc R . .
H4B H 0.4839 0.0966 0.2638 0.075 Uiso 1 1 calc R . .
H4C H 0.5904 0.1013 0.2235 0.075 Uiso 1 1 calc R . .
C5 C 0.3318(3) -0.00705(17) 0.17356(16) 0.0479(7) Uani 1 1 d . . .
H5A H 0.3713 -0.0585 0.1931 0.072 Uiso 1 1 calc R . .
H5B H 0.2695 -0.0180 0.1286 0.072 Uiso 1 1 calc R . .
H5C H 0.2928 0.0178 0.2081 0.072 Uiso 1 1 calc R . .
P1 P 0.48289(5) 0.20312(4) 0.10684(4) 0.03236(17) Uani 1 1 d . A .
C6 C 0.4002(2) 0.27677(14) 0.03988(12) 0.0283(5) Uani 1 1 d . . .
C7 C 0.4185(2) 0.36200(16) 0.05195(13) 0.0337(6) Uani 1 1 d . . .
C8 C 0.3655(2) 0.41740(16) -0.00193(15) 0.0395(6) Uani 1 1 d . . .
H8A H 0.3790 0.4743 0.0071 0.047 Uiso 1 1 calc R . .
C9 C 0.2939(2) 0.39277(17) -0.06832(14) 0.0395(6) Uani 1 1 d . . .
C10 C 0.2779(2) 0.30940(17) -0.08011(14) 0.0382(6) Uani 1 1 d . . .
H10A H 0.2292 0.2911 -0.1253 0.046 Uiso 1 1 calc R . .
C11 C 0.3300(2) 0.25122(16) -0.02852(13) 0.0319(6) Uani 1 1 d . . .
C12 C 0.4954(3) 0.39435(17) 0.12241(14) 0.0437(7) Uani 1 1 d . . .
H12A H 0.4888 0.4542 0.1230 0.066 Uiso 1 1 calc R . .
H12B H 0.5812 0.3788 0.1284 0.066 Uiso 1 1 calc R . .
H12C H 0.4662 0.3712 0.1616 0.066 Uiso 1 1 calc R . .
C13 C 0.2375(3) 0.4539(2) -0.12641(18) 0.0608(9) Uani 1 1 d . . .
H13A H 0.1683 0.4284 -0.1612 0.091 Uiso 1 1 calc R . .
H13B H 0.2992 0.4713 -0.1507 0.091 Uiso 1 1 calc R . .
H13C H 0.2085 0.5017 -0.1050 0.091 Uiso 1 1 calc R . .
C14 C 0.3109(3) 0.16231(16) -0.04807(14) 0.0415(6) Uani 1 1 d . . .
H14A H 0.2703 0.1573 -0.0993 0.062 Uiso 1 1 calc R . .
H14B H 0.2596 0.1372 -0.0203 0.062 Uiso 1 1 calc R . .
H14C H 0.3904 0.1344 -0.0373 0.062 Uiso 1 1 calc R . .
P2 P 0.22219(6) 0.15288(4) 0.12365(4) 0.03614(18) Uani 1 1 d . . .
C15 C 0.1981(2) 0.26432(17) 0.11966(13) 0.0338(6) Uani 1 1 d . . .
C16 C 0.2509(2) 0.31320(17) 0.18047(13) 0.0356(6) Uani 1 1 d . . .
C17 C 0.2200(2) 0.39515(18) 0.18132(15) 0.0435(7) Uani 1 1 d . . .
H17A H 0.2561 0.4266 0.2228 0.052 Uiso 1 1 calc R . .
C18 C 0.1385(3) 0.43310(19) 0.12416(16) 0.0478(7) Uani 1 1 d . . .
C19 C 0.0848(2) 0.38487(19) 0.06570(15) 0.0465(7) Uani 1 1 d . . .
H19A H 0.0277 0.4093 0.0261 0.056 Uiso 1 1 calc R . .
C20 C 0.1108(2) 0.30206(18) 0.06239(13) 0.0389(6) Uani 1 1 d . . .
C21 C 0.3410(3) 0.27805(18) 0.24588(13) 0.0433(7) Uani 1 1 d . . .
H21A H 0.3614 0.3198 0.2836 0.065 Uiso 1 1 calc R . .
H21B H 0.4157 0.2611 0.2333 0.065 Uiso 1 1 calc R . .
H21C H 0.3043 0.2305 0.2632 0.065 Uiso 1 1 calc R . .
C22 C 0.1094(4) 0.5230(2) 0.1270(2) 0.0755(11) Uani 1 1 d . . .
H22A H 0.0882 0.5457 0.0784 0.113 Uiso 1 1 calc R . .
H22B H 0.1811 0.5518 0.1566 0.113 Uiso 1 1 calc R . .
H22C H 0.0400 0.5299 0.1479 0.113 Uiso 1 1 calc R . .
C23 C 0.0427(2) 0.2540(2) -0.00220(15) 0.0492(7) Uani 1 1 d . . .
H23A H 0.0242 0.2895 -0.0445 0.074 Uiso 1 1 calc R . .
H23B H -0.0339 0.2330 0.0056 0.074 Uiso 1 1 calc R . .
H23C H 0.0935 0.2080 -0.0098 0.074 Uiso 1 1 calc R . .
Li1 Li 0.7056(4) 0.1935(3) 0.1001(2) 0.0395(10) Uani 1 1 d . . .
O1 O 0.71477(16) 0.24600(11) 0.01199(9) 0.0369(4) Uani 0.420(16) 1 d P A 1
C24 C 0.7144(3) 0.33368(17) 0.00303(15) 0.0460(7) Uani 0.420(16) 1 d P A 1
H24A H 0.7949 0.3577 0.0277 0.055 Uiso 0.420(16) 1 calc PR A 1
H24B H 0.6499 0.3597 0.0216 0.055 Uiso 0.420(16) 1 calc PR A 1
C25 C 0.6874(14) 0.3435(6) -0.0778(4) 0.054(3) Uani 0.420(16) 1 d P A 1
H25A H 0.6378 0.3934 -0.0934 0.065 Uiso 0.420(16) 1 calc PR A 1
H25B H 0.7650 0.3488 -0.0920 0.065 Uiso 0.420(16) 1 calc PR A 1
C26 C 0.6260(5) 0.2773(3) -0.10822(19) 0.0967(16) Uani 0.420(16) 1 d P A 1
H26A H 0.6498 0.2629 -0.1524 0.116 Uiso 0.420(16) 1 calc PR A 1
H26B H 0.5367 0.2882 -0.1212 0.116 Uiso 0.420(16) 1 calc PR A 1
C27 C 0.6559(3) 0.20928(19) -0.05625(15) 0.0550(8) Uani 0.420(16) 1 d P A 1
H27A H 0.5805 0.1801 -0.0538 0.066 Uiso 0.420(16) 1 calc PR A 1
H27B H 0.7117 0.1698 -0.0704 0.066 Uiso 0.420(16) 1 calc PR A 1
O1A O 0.71477(16) 0.24600(11) 0.01199(9) 0.0369(4) Uani 0.580(16) 1 d P A 2
C24A C 0.7144(3) 0.33368(17) 0.00303(15) 0.0460(7) Uani 0.580(16) 1 d P A 2
H24C H 0.7971 0.3534 0.0030 0.055 Uiso 0.580(16) 1 calc PR A 2
H24D H 0.6890 0.3612 0.0424 0.055 Uiso 0.580(16) 1 calc PR A 2
C25A C 0.6235(8) 0.3515(3) -0.0684(3) 0.0444(18) Uani 0.580(16) 1 d P A 2
H25C H 0.5406 0.3621 -0.0624 0.053 Uiso 0.580(16) 1 calc PR A 2
H25D H 0.6498 0.3992 -0.0922 0.053 Uiso 0.580(16) 1 calc PR A 2
C26A C 0.6260(5) 0.2773(3) -0.10822(19) 0.0967(16) Uani 0.580(16) 1 d P A 2
H26C H 0.6886 0.2814 -0.1354 0.116 Uiso 0.580(16) 1 calc PR A 2
H26D H 0.5451 0.2678 -0.1426 0.116 Uiso 0.580(16) 1 calc PR A 2
C27A C 0.6559(3) 0.20928(19) -0.05625(15) 0.0550(8) Uani 0.580(16) 1 d P A 2
H27C H 0.5805 0.1801 -0.0538 0.066 Uiso 0.580(16) 1 calc PR A 2
H27D H 0.7117 0.1698 -0.0704 0.066 Uiso 0.580(16) 1 calc PR A 2
O2 O 0.80367(16) 0.26031(14) 0.17731(10) 0.0524(5) Uani 1 1 d . A .
C28 C 0.7809(3) 0.2869(3) 0.24206(17) 0.0879(15) Uani 1 1 d . . .
H28A H 0.7463 0.3430 0.2360 0.106 Uiso 1 1 calc R A .
H28B H 0.7204 0.2502 0.2549 0.106 Uiso 1 1 calc R . .
C29 C 0.8900(4) 0.2864(4) 0.2966(2) 0.1029(17) Uani 1 1 d . A .
H29A H 0.8896 0.2409 0.3305 0.123 Uiso 1 1 calc R . .
H29B H 0.9000 0.3386 0.3235 0.123 Uiso 1 1 calc R . .
C30 C 0.9930(3) 0.2751(3) 0.2612(2) 0.0836(12) Uani 1 1 d . . .
H30A H 1.0538 0.3199 0.2747 0.100 Uiso 1 1 calc R A .
H30B H 1.0349 0.2220 0.2749 0.100 Uiso 1 1 calc R . .
C31 C 0.9308(3) 0.2774(3) 0.18337(18) 0.0766(12) Uani 1 1 d . A .
H31A H 0.9402 0.3320 0.1632 0.092 Uiso 1 1 calc R . .
H31B H 0.9659 0.2356 0.1574 0.092 Uiso 1 1 calc R . .
O3 O 0.79978(18) 0.09189(13) 0.10535(11) 0.0558(6) Uani 1 1 d . A .
C32 C 0.8384(4) 0.0484(3) 0.1718(2) 0.0888(13) Uani 1 1 d . . .
H32A H 0.7807 0.0034 0.1736 0.107 Uiso 1 1 calc R A .
H32B H 0.8428 0.0857 0.2128 0.107 Uiso 1 1 calc R . .
C33 C 0.9609(3) 0.0157(3) 0.1739(2) 0.0789(11) Uani 1 1 d . A .
H33A H 0.9783 -0.0345 0.2035 0.095 Uiso 1 1 calc R . .
H33B H 1.0254 0.0568 0.1935 0.095 Uiso 1 1 calc R . .
C34 C 0.9537(3) -0.00284(19) 0.0968(2) 0.0610(9) Uani 1 1 d . . .
H34A H 0.9307 -0.0607 0.0853 0.073 Uiso 1 1 calc R A .
H34B H 1.0331 0.0082 0.0861 0.073 Uiso 1 1 calc R . .
C35 C 0.8554(3) 0.0543(2) 0.05523(18) 0.0593(8) Uani 1 1 d . A .
H35A H 0.8918 0.0966 0.0304 0.071 Uiso 1 1 calc R . .
H35B H 0.7935 0.0234 0.0188 0.071 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.0292(12) 0.0370(14) 0.0250(12) -0.0035(10) 0.0081(10) -0.0044(10)
C2 0.0367(14) 0.0363(14) 0.0340(13) -0.0006(11) 0.0106(11) -0.0023(11)
C3 0.0522(17) 0.0372(15) 0.0535(17) -0.0015(13) 0.0216(14) 0.0022(13)
C4 0.0538(18) 0.0471(17) 0.0420(16) 0.0067(13) -0.0013(13) 0.0041(14)
C5 0.0546(18) 0.0399(16) 0.0526(17) 0.0052(13) 0.0204(14) -0.0063(13)
P1 0.0223(3) 0.0371(4) 0.0384(4) 0.0011(3) 0.0093(3) -0.0033(3)
C6 0.0210(11) 0.0346(13) 0.0331(13) -0.0022(10) 0.0139(10) -0.0026(10)
C7 0.0261(12) 0.0378(14) 0.0405(14) -0.0055(11) 0.0143(11) -0.0067(10)
C8 0.0356(14) 0.0335(14) 0.0520(17) 0.0008(12) 0.0158(12) -0.0040(11)
C9 0.0284(13) 0.0466(16) 0.0454(16) 0.0075(13) 0.0130(11) -0.0038(12)
C10 0.0299(13) 0.0553(17) 0.0307(13) -0.0019(12) 0.0104(10) -0.0088(12)
C11 0.0268(12) 0.0403(15) 0.0317(13) -0.0034(11) 0.0135(10) -0.0063(10)
C12 0.0435(15) 0.0407(16) 0.0457(16) -0.0096(13) 0.0097(13) -0.0108(12)
C13 0.0499(18) 0.063(2) 0.064(2) 0.0210(17) 0.0063(16) -0.0024(16)
C14 0.0477(16) 0.0453(16) 0.0331(14) -0.0104(12) 0.0135(12) -0.0120(13)
P2 0.0258(3) 0.0461(4) 0.0386(4) -0.0004(3) 0.0120(3) -0.0070(3)
C15 0.0228(12) 0.0503(15) 0.0326(13) 0.0021(11) 0.0145(10) 0.0001(11)
C16 0.0293(13) 0.0499(16) 0.0313(13) 0.0014(12) 0.0143(10) 0.0026(11)
C17 0.0400(15) 0.0520(17) 0.0409(15) -0.0035(13) 0.0153(12) 0.0018(13)
C18 0.0452(16) 0.0517(18) 0.0506(17) 0.0094(14) 0.0198(14) 0.0068(14)
C19 0.0321(14) 0.0616(19) 0.0469(17) 0.0176(15) 0.0125(12) 0.0090(13)
C20 0.0225(12) 0.0634(19) 0.0332(14) 0.0051(13) 0.0114(10) -0.0015(12)
C21 0.0449(16) 0.0553(18) 0.0284(14) -0.0040(12) 0.0074(12) 0.0053(13)
C22 0.078(3) 0.057(2) 0.090(3) 0.011(2) 0.019(2) 0.0153(19)
C23 0.0295(14) 0.074(2) 0.0402(16) 0.0025(15) 0.0027(12) -0.0017(14)
Li1 0.032(2) 0.053(3) 0.035(2) 0.004(2) 0.0106(18) 0.002(2)
O1 0.0393(10) 0.0423(11) 0.0287(9) -0.0020(8) 0.0084(7) -0.0071(8)
C24 0.0499(17) 0.0431(16) 0.0454(16) -0.0034(13) 0.0135(13) -0.0056(13)
C25 0.055(7) 0.065(6) 0.045(5) 0.014(4) 0.018(4) 0.006(5)
C26 0.149(4) 0.086(3) 0.0352(19) -0.0018(19) -0.011(2) 0.021(3)
C27 0.069(2) 0.0550(19) 0.0378(16) -0.0105(14) 0.0086(14) -0.0191(16)
O1A 0.0393(10) 0.0423(11) 0.0287(9) -0.0020(8) 0.0084(7) -0.0071(8)
C24A 0.0499(17) 0.0431(16) 0.0454(16) -0.0034(13) 0.0135(13) -0.0056(13)
C25A 0.035(4) 0.053(3) 0.050(3) 0.012(2) 0.020(3) 0.008(3)
C26A 0.149(4) 0.086(3) 0.0352(19) -0.0018(19) -0.011(2) 0.021(3)
C27A 0.069(2) 0.0550(19) 0.0378(16) -0.0105(14) 0.0086(14) -0.0191(16)
O2 0.0272(9) 0.0969(16) 0.0340(10) -0.0105(10) 0.0098(8) -0.0090(10)
C28 0.0425(18) 0.176(5) 0.0429(19) -0.038(2) 0.0071(15) 0.010(2)
C29 0.070(3) 0.189(5) 0.046(2) -0.009(3) 0.0101(18) -0.055(3)
C30 0.0434(19) 0.122(4) 0.073(3) 0.000(2) -0.0064(17) -0.016(2)
C31 0.0314(16) 0.140(4) 0.060(2) -0.004(2) 0.0137(15) -0.023(2)
O3 0.0495(12) 0.0670(14) 0.0556(13) 0.0210(11) 0.0223(10) 0.0196(10)
C32 0.085(3) 0.107(3) 0.080(3) 0.046(2) 0.031(2) 0.036(3)
C33 0.060(2) 0.088(3) 0.086(3) 0.032(2) 0.016(2) 0.017(2)
C34 0.0338(16) 0.0458(18) 0.100(3) -0.0097(17) 0.0119(16) -0.0030(13)
C35 0.065(2) 0.0532(19) 0.063(2) 0.0003(16) 0.0242(17) 0.0062(16)

_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 C2 1.557(4) . ?
C1 P2 1.737(2) . ?
C1 P1 1.760(2) . ?
C2 C5 1.537(4) . ?
C2 C3 1.540(4) . ?
C2 C4 1.540(4) . ?
P1 C6 1.832(2) . ?
P1 Li1 2.562(4) . ?
C6 C11 1.414(3) . ?
C6 C7 1.417(3) . ?
C7 C8 1.390(4) . ?
C7 C12 1.505(3) . ?
C8 C9 1.384(4) . ?
C9 C10 1.384(4) . ?
C9 C13 1.512(4) . ?
C10 C11 1.391(4) . ?
C11 C14 1.501(4) . ?
P2 C15 1.838(3) . ?
C15 C20 1.416(4) . ?
C15 C16 1.416(4) . ?
C16 C17 1.384(4) . ?
C16 C21 1.512(3) . ?
C17 C18 1.384(4) . ?
C18 C19 1.380(4) . ?
C18 C22 1.508(4) . ?
C19 C20 1.389(4) . ?
C20 C23 1.504(4) . ?
Li1 O1 1.935(5) . ?
Li1 O2 1.943(5) . ?
Li1 O3 1.959(5) . ?
O1 C24 1.442(3) . ?
O1 C27 1.442(3) . ?
C24 C25 1.520(9) . ?
C25 C26 1.335(10) . ?
C26 C27 1.475(5) . ?
O2 C28 1.413(4) . ?
O2 C31 1.439(3) . ?
C28 C29 1.395(5) . ?
C29 C30 1.511(6) . ?
C30 C31 1.485(5) . ?
O3 C35 1.427(4) . ?
O3 C32 1.432(4) . ?
C32 C33 1.475(5) . ?
C33 C34 1.503(5) . ?
C34 C35 1.510(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
C2 C1 P2 115.69(17) . . ?
C2 C1 P1 114.90(16) . . ?
P2 C1 P1 129.31(15) . . ?
C5 C2 C3 106.7(2) . . ?
C5 C2 C4 107.4(2) . . ?
C3 C2 C4 109.4(2) . . ?
C5 C2 C1 113.9(2) . . ?
C3 C2 C1 111.4(2) . . ?
C4 C2 C1 107.9(2) . . ?
C1 P1 C6 108.52(11) . . ?
C1 P1 Li1 136.22(13) . . ?
C6 P1 Li1 109.20(12) . . ?
C11 C6 C7 117.7(2) . . ?
C11 C6 P1 121.55(18) . . ?
C7 C6 P1 120.18(18) . . ?
C8 C7 C6 120.0(2) . . ?
C8 C7 C12 118.8(2) . . ?
C6 C7 C12 121.2(2) . . ?
C9 C8 C7 122.5(2) . . ?
C10 C9 C8 117.2(2) . . ?
C10 C9 C13 121.0(3) . . ?
C8 C9 C13 121.7(3) . . ?
C9 C10 C11 122.8(2) . . ?
C10 C11 C6 119.8(2) . . ?
C10 C11 C14 118.3(2) . . ?
C6 C11 C14 121.9(2) . . ?
C1 P2 C15 106.97(11) . . ?
C20 C15 C16 117.3(2) . . ?
C20 C15 P2 121.9(2) . . ?
C16 C15 P2 119.84(19) . . ?
C17 C16 C15 120.1(2) . . ?
C17 C16 C21 118.3(2) . . ?
C15 C16 C21 121.6(2) . . ?
C16 C17 C18 122.7(3) . . ?
C19 C18 C17 117.1(3) . . ?
C19 C18 C22 122.2(3) . . ?
C17 C18 C22 120.8(3) . . ?
C18 C19 C20 122.7(3) . . ?
C19 C20 C15 120.0(3) . . ?
C19 C20 C23 118.6(2) . . ?
C15 C20 C23 121.4(3) . . ?
O1 Li1 O2 106.0(2) . . ?
O1 Li1 O3 105.4(2) . . ?
O2 Li1 O3 104.1(2) . . ?
O1 Li1 P1 107.52(19) . . ?
O2 Li1 P1 107.16(19) . . ?
O3 Li1 P1 125.3(2) . . ?
C24 O1 C27 108.5(2) . . ?
C24 O1 Li1 123.1(2) . . ?
C27 O1 Li1 120.2(2) . . ?
O1 C24 C25 102.8(4) . . ?
C26 C25 C24 107.9(6) . . ?
C25 C26 C27 108.0(4) . . ?
O1 C27 C26 106.2(3) . . ?
C28 O2 C31 106.4(2) . . ?
C28 O2 Li1 130.8(2) . . ?
C31 O2 Li1 121.7(2) . . ?
C29 C28 O2 109.7(3) . . ?
C28 C29 C30 107.0(3) . . ?
C31 C30 C29 104.0(3) . . ?
O2 C31 C30 105.8(3) . . ?
C35 O3 C32 108.2(3) . . ?
C35 O3 Li1 131.3(2) . . ?
C32 O3 Li1 119.9(2) . . ?
O3 C32 C33 105.3(3) . . ?
C32 C33 C34 104.1(3) . . ?
C33 C34 C35 104.0(3) . . ?
O3 C35 C34 107.4(3) . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.612
_refine_diff_density_min         -0.299
_refine_diff_density_rms         0.047

#===END