# Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2002

data_ki77
_database_code_CSD                  177948

_journal_coden_Cambridge      182

loop_
_publ_author_name
'K. Izod'
'W. McFarlane'
'W. Clegg'

_publ_contact_author_name     	'Dr Keith Izod'  
_publ_contact_author_address 
;
Chemistry
University of Newcastle
Bedson Building
Newcastle upon Tyne
NE1 7RU
UNITED KINGDOM
;

_publ_contact_author_email       'K.J.IZOD@NCL.AC.UK'

_publ_requested_journal       'Chemical Communications'


_publ_section_title		
;
The first phosphorus-stabilised 1,2-dicarbanion:
dilithio-1,1,2-tris(diphenylphosphinoyl)ethane-1,2-diide.
;


_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
'C105 H102 Li4 O8 P6'
_chemical_formula_weight          1705.45

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                    14.1978(6)
_cell_length_b                    16.1487(7)
_cell_length_c                    19.8548(8)
_cell_angle_alpha                 90.00
_cell_angle_beta                  97.956(2)
_cell_angle_gamma                 90.00
_cell_volume                      4508.4(3)
_cell_formula_units_Z             2
_cell_measurement_temperature     160(2)
_cell_measurement_reflns_used     28631
_cell_measurement_theta_min       2.27
_cell_measurement_theta_max       28.30

_exptl_crystal_description        plate
_exptl_crystal_colour             red
_exptl_crystal_size_max           0.40
_exptl_crystal_size_mid           0.40
_exptl_crystal_size_min           0.16
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.256
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              1796
_exptl_absorpt_coefficient_mu     0.177
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.932
_exptl_absorpt_correction_T_max   0.972
_exptl_absorpt_process_details    ?

_exptl_special_details
;
?
;

_diffrn_ambient_temperature       160(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          '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             35838
_diffrn_reflns_av_R_equivalents   0.0402
_diffrn_reflns_av_sigmaI/netI     0.0427
_diffrn_reflns_limit_h_min        -18
_diffrn_reflns_limit_h_max        18
_diffrn_reflns_limit_k_min        -21
_diffrn_reflns_limit_k_max        20
_diffrn_reflns_limit_l_min        -26
_diffrn_reflns_limit_l_max        26
_diffrn_reflns_theta_min          1.63
_diffrn_reflns_theta_max          28.39
_reflns_number_total              10355
_reflns_number_gt                 8725
_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^)+(0.0432P)^2^+9.7938P] 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          10355
_refine_ls_number_parameters      572
_refine_ls_number_restraints      57
_refine_ls_R_factor_all           0.0905
_refine_ls_R_factor_gt            0.0780
_refine_ls_wR_factor_ref          0.1739
_refine_ls_wR_factor_gt           0.1689
_refine_ls_goodness_of_fit_ref    1.271
_refine_ls_restrained_S_all       1.271
_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 0.4742(4) 0.3993(4) 0.5044(3) 0.0220(11) Uani 1 1 d . . .
Li2 Li 0.5363(4) 0.4688(3) 0.6167(3) 0.0180(10) Uani 1 1 d . . .
P1 P 0.52877(5) 0.35294(5) 0.37531(4) 0.01284(16) Uani 1 1 d . . .
P2 P 0.69388(5) 0.39616(5) 0.52410(4) 0.01248(16) Uani 1 1 d . . .
P3 P 0.68712(5) 0.53105(5) 0.41805(4) 0.01263(16) Uani 1 1 d . . .
O1 O 0.46484(14) 0.41358(13) 0.40868(10) 0.0155(4) Uani 1 1 d . . .
O2 O 0.59818(14) 0.40238(13) 0.55185(10) 0.0170(4) Uani 1 1 d . . .
O3 O 0.59252(14) 0.57600(13) 0.42188(10) 0.0157(4) Uani 1 1 d . . .
C1 C 0.6459(2) 0.37525(18) 0.38614(15) 0.0152(6) Uani 1 1 d . . .
H1 H 0.6828 0.3523 0.3543 0.018 Uiso 1 1 calc R . .
C2 C 0.6972(2) 0.42858(17) 0.44195(15) 0.0133(5) Uani 1 1 d . . .
C3 C 0.4956(2) 0.25098(18) 0.40762(14) 0.0168(6) Uani 1 1 d . . .
C4 C 0.5603(2) 0.1858(2) 0.41069(16) 0.0222(7) Uani 1 1 d . . .
H4 H 0.6208 0.1946 0.3967 0.027 Uiso 1 1 calc R . .
C5 C 0.5379(3) 0.1083(2) 0.43384(18) 0.0282(8) Uani 1 1 d . . .
H5 H 0.5824 0.0642 0.4349 0.034 Uiso 1 1 calc R . .
C6 C 0.4505(3) 0.0952(2) 0.45542(17) 0.0295(8) Uani 1 1 d . . .
H6 H 0.4350 0.0422 0.4716 0.035 Uiso 1 1 calc R . .
C7 C 0.3858(3) 0.1594(2) 0.45335(17) 0.0276(8) Uani 1 1 d . . .
H7 H 0.3260 0.1506 0.4685 0.033 Uiso 1 1 calc R . .
C8 C 0.4078(2) 0.2368(2) 0.42927(16) 0.0213(7) Uani 1 1 d . . .
H8 H 0.3626 0.2804 0.4276 0.026 Uiso 1 1 calc R . .
C9 C 0.4864(2) 0.34201(18) 0.28453(15) 0.0168(6) Uani 1 1 d . . .
C10 C 0.5368(2) 0.3780(2) 0.23632(16) 0.0236(7) Uani 1 1 d . . .
H10 H 0.5956 0.4051 0.2507 0.028 Uiso 1 1 calc R . .
C11 C 0.5014(3) 0.3743(2) 0.16751(17) 0.0301(8) Uani 1 1 d . . .
H11 H 0.5364 0.3986 0.1352 0.036 Uiso 1 1 calc R . .
C12 C 0.4162(3) 0.3358(2) 0.14578(18) 0.0332(8) Uani 1 1 d . . .
H12 H 0.3928 0.3331 0.0986 0.040 Uiso 1 1 calc R . .
C13 C 0.3647(3) 0.3010(2) 0.19290(18) 0.0328(8) Uani 1 1 d . . .
H13 H 0.3053 0.2753 0.1781 0.039 Uiso 1 1 calc R . .
C14 C 0.3997(2) 0.3038(2) 0.26163(16) 0.0239(7) Uani 1 1 d . . .
H14 H 0.3642 0.2792 0.2936 0.029 Uiso 1 1 calc R . .
C15 C 0.7812(2) 0.44890(19) 0.58516(15) 0.0161(6) Uani 1 1 d . . .
C16 C 0.7583(2) 0.5251(2) 0.61221(17) 0.0218(7) Uani 1 1 d . . .
H16 H 0.6968 0.5482 0.5997 0.026 Uiso 1 1 calc R . .
C17 C 0.8252(3) 0.5672(2) 0.65735(18) 0.0276(7) Uani 1 1 d . . .
H17 H 0.8093 0.6192 0.6751 0.033 Uiso 1 1 calc R . .
C18 C 0.9146(3) 0.5339(2) 0.67671(19) 0.0319(8) Uani 1 1 d . . .
H18 H 0.9602 0.5632 0.7073 0.038 Uiso 1 1 calc R . .
C19 C 0.9375(2) 0.4578(2) 0.65144(19) 0.0305(8) Uani 1 1 d . . .
H19 H 0.9983 0.4341 0.6655 0.037 Uiso 1 1 calc R . .
C20 C 0.8712(2) 0.4159(2) 0.60535(17) 0.0235(7) Uani 1 1 d . . .
H20 H 0.8877 0.3641 0.5875 0.028 Uiso 1 1 calc R . .
C21 C 0.7288(2) 0.28782(18) 0.52728(15) 0.0164(6) Uani 1 1 d . . .
C22 C 0.7945(2) 0.2581(2) 0.48652(17) 0.0213(7) Uani 1 1 d . . .
H22 H 0.8202 0.2944 0.4561 0.026 Uiso 1 1 calc R . .
C23 C 0.8218(2) 0.1756(2) 0.4906(2) 0.0298(8) Uani 1 1 d . . .
H23 H 0.8659 0.1554 0.4626 0.036 Uiso 1 1 calc R . .
C24 C 0.7854(3) 0.1226(2) 0.5351(2) 0.0351(9) Uani 1 1 d . . .
H24 H 0.8051 0.0664 0.5381 0.042 Uiso 1 1 calc R . .
C25 C 0.7206(3) 0.1512(2) 0.5752(2) 0.0311(8) Uani 1 1 d . . .
H25 H 0.6957 0.1147 0.6059 0.037 Uiso 1 1 calc R . .
C26 C 0.6915(2) 0.2339(2) 0.57075(16) 0.0216(7) Uani 1 1 d . . .
H26 H 0.6458 0.2531 0.5978 0.026 Uiso 1 1 calc R . .
C27 C 0.7805(2) 0.59798(19) 0.46041(15) 0.0161(6) Uani 1 1 d . . .
C28 C 0.7592(2) 0.6806(2) 0.47186(17) 0.0218(7) Uani 1 1 d . . .
H28 H 0.6959 0.7001 0.4607 0.026 Uiso 1 1 calc R . .
C29 C 0.8306(3) 0.7344(2) 0.4997(2) 0.0304(8) Uani 1 1 d . . .
H29 H 0.8157 0.7906 0.5075 0.036 Uiso 1 1 calc R . .
C30 C 0.9230(3) 0.7068(2) 0.51589(19) 0.0303(8) Uani 1 1 d . . .
H30 H 0.9714 0.7439 0.5348 0.036 Uiso 1 1 calc R . .
C31 C 0.9447(2) 0.6253(2) 0.50461(18) 0.0269(7) Uani 1 1 d . . .
H31 H 1.0082 0.6062 0.5160 0.032 Uiso 1 1 calc R . .
C32 C 0.8743(2) 0.5711(2) 0.47676(17) 0.0226(7) Uani 1 1 d . . .
H32 H 0.8900 0.5151 0.4687 0.027 Uiso 1 1 calc R . .
C33 C 0.7098(2) 0.53493(19) 0.33037(15) 0.0163(6) Uani 1 1 d . . .
C34 C 0.7865(2) 0.4924(2) 0.30922(17) 0.0233(7) Uani 1 1 d . . .
H34 H 0.8285 0.4617 0.3413 0.028 Uiso 1 1 calc R . .
C35 C 0.8015(3) 0.4950(2) 0.24150(18) 0.0295(8) Uani 1 1 d . . .
H35 H 0.8537 0.4661 0.2274 0.035 Uiso 1 1 calc R . .
C36 C 0.7405(3) 0.5396(2) 0.19465(18) 0.0297(8) Uani 1 1 d . . .
H36 H 0.7503 0.5406 0.1483 0.036 Uiso 1 1 calc R . .
C37 C 0.6655(3) 0.5826(2) 0.21519(17) 0.0282(8) Uani 1 1 d . . .
H37 H 0.6238 0.6135 0.1830 0.034 Uiso 1 1 calc R . .
C38 C 0.6509(2) 0.5807(2) 0.28314(16) 0.0214(7) Uani 1 1 d . . .
H38 H 0.5999 0.6114 0.2972 0.026 Uiso 1 1 calc R . .
O4 O 0.58750(17) 0.43306(14) 0.70730(11) 0.0242(5) Uani 1 1 d . . .
C39 C 0.6508(3) 0.4694(2) 0.76176(19) 0.0328(8) Uani 1 1 d . . .
H39A H 0.6174 0.4795 0.8016 0.039 Uiso 1 1 calc R . .
H39B H 0.6760 0.5227 0.7473 0.039 Uiso 1 1 calc R . .
C40 C 0.7311(3) 0.4073(3) 0.7795(2) 0.0423(10) Uani 1 1 d . . .
H40A H 0.7476 0.4018 0.8294 0.051 Uiso 1 1 calc R . .
H40B H 0.7885 0.4244 0.7599 0.051 Uiso 1 1 calc R . .
C41 C 0.6912(3) 0.3262(3) 0.7480(2) 0.0371(9) Uani 1 1 d . . .
H41A H 0.7257 0.3089 0.7102 0.045 Uiso 1 1 calc R . .
H41B H 0.6958 0.2815 0.7824 0.045 Uiso 1 1 calc R . .
C42 C 0.5886(3) 0.3460(2) 0.72216(19) 0.0288(8) Uani 1 1 d . . .
H42A H 0.5661 0.3136 0.6807 0.035 Uiso 1 1 calc R . .
H42B H 0.5474 0.3335 0.7572 0.035 Uiso 1 1 calc R . .
C43 C 1.0595(3) 0.2692(3) 0.7846(2) 0.0370(9) Uani 1 1 d . . .
H43 H 1.0818 0.2838 0.8304 0.044 Uiso 1 1 calc R . .
C44 C 1.1174(3) 0.2822(3) 0.7353(2) 0.0413(10) Uani 1 1 d . . .
H44 H 1.1788 0.3057 0.7473 0.050 Uiso 1 1 calc R . .
C45 C 1.0865(3) 0.2612(3) 0.6691(2) 0.0454(11) Uani 1 1 d . . .
H45 H 1.1262 0.2703 0.6351 0.054 Uiso 1 1 calc R . .
C46 C 0.9978(3) 0.2269(3) 0.6521(2) 0.0447(10) Uani 1 1 d . . .
H46 H 0.9764 0.2117 0.6063 0.054 Uiso 1 1 calc R . .
C47 C 0.9399(3) 0.2145(2) 0.7015(2) 0.0367(9) Uani 1 1 d . . .
H47 H 0.8785 0.1912 0.6892 0.044 Uiso 1 1 calc R . .
C48 C 0.9697(3) 0.2354(2) 0.7686(2) 0.0324(8) Uani 1 1 d . . .
C49 C 0.9071(3) 0.2206(3) 0.8231(3) 0.0516(12) Uani 1 1 d . . .
H49A H 0.9390 0.1825 0.8573 0.077 Uiso 1 1 calc R . .
H49B H 0.8466 0.1964 0.8025 0.077 Uiso 1 1 calc R . .
H49C H 0.8949 0.2734 0.8448 0.077 Uiso 1 1 calc R . .
C50 C 1.0657(6) 0.0481(5) 0.5163(8) 0.136(7) Uani 0.50 1 d PGU A -1
C51 C 1.0710(6) 0.0345(6) 0.5858(7) 0.145(6) Uani 0.50 1 d PGU A -1
C52 C 1.0120(7) -0.0238(7) 0.6102(5) 0.102(5) Uani 0.50 1 d PGU A -1
C53 C 0.9478(6) -0.0685(5) 0.5650(5) 0.067(3) Uani 0.50 1 d PGU A -1
C54 C 0.9426(6) -0.0550(6) 0.4954(5) 0.064(4) Uani 0.50 1 d PGU A -1
C55 C 1.0015(7) 0.0033(6) 0.4711(5) 0.101(4) Uani 0.50 1 d PGU A -1
C56 C 0.9958(11) 0.0179(9) 0.3960(6) 0.176(9) Uani 0.50 1 calc PRU A -1

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
Li1 0.017(3) 0.033(3) 0.016(2) -0.005(2) 0.004(2) 0.000(2)
Li2 0.017(2) 0.018(3) 0.018(3) -0.001(2) 0.002(2) 0.002(2)
P1 0.0139(4) 0.0127(3) 0.0121(3) -0.0015(3) 0.0029(3) 0.0007(3)
P2 0.0107(3) 0.0139(3) 0.0131(3) -0.0005(3) 0.0027(3) 0.0022(3)
P3 0.0112(3) 0.0142(3) 0.0132(3) -0.0005(3) 0.0039(3) 0.0005(3)
O1 0.0155(10) 0.0164(10) 0.0145(10) -0.0029(8) 0.0011(8) 0.0028(8)
O2 0.0134(10) 0.0202(11) 0.0178(10) -0.0005(8) 0.0042(8) 0.0018(8)
O3 0.0137(10) 0.0169(10) 0.0174(10) -0.0005(8) 0.0054(8) 0.0007(8)
C1 0.0144(14) 0.0159(14) 0.0159(14) -0.0030(11) 0.0042(11) -0.0001(11)
C2 0.0128(13) 0.0118(13) 0.0159(14) 0.0000(11) 0.0044(11) 0.0007(11)
C3 0.0230(15) 0.0146(14) 0.0123(14) 0.0004(11) 0.0012(11) -0.0020(12)
C4 0.0234(16) 0.0205(16) 0.0225(16) 0.0009(13) 0.0029(13) 0.0005(13)
C5 0.0334(19) 0.0203(16) 0.0296(18) 0.0044(14) -0.0006(15) 0.0030(14)
C6 0.042(2) 0.0241(18) 0.0216(17) 0.0070(14) 0.0022(15) -0.0067(16)
C7 0.0298(18) 0.0334(19) 0.0214(16) 0.0000(14) 0.0100(14) -0.0062(15)
C8 0.0248(17) 0.0232(16) 0.0169(15) -0.0013(12) 0.0066(12) 0.0004(13)
C9 0.0227(15) 0.0132(14) 0.0136(14) -0.0039(11) -0.0007(11) 0.0023(12)
C10 0.0250(17) 0.0259(17) 0.0202(16) -0.0003(13) 0.0034(13) -0.0025(14)
C11 0.036(2) 0.036(2) 0.0199(16) 0.0028(14) 0.0086(14) -0.0010(16)
C12 0.047(2) 0.035(2) 0.0157(16) -0.0003(14) -0.0025(15) -0.0025(17)
C13 0.036(2) 0.034(2) 0.0252(18) -0.0026(15) -0.0060(15) -0.0120(16)
C14 0.0288(18) 0.0247(17) 0.0170(15) 0.0007(13) -0.0005(13) -0.0035(14)
C15 0.0130(14) 0.0214(15) 0.0142(14) 0.0023(11) 0.0035(11) -0.0013(12)
C16 0.0178(15) 0.0230(16) 0.0243(16) -0.0002(13) 0.0013(12) 0.0009(13)
C17 0.0287(18) 0.0248(17) 0.0297(18) -0.0087(14) 0.0052(14) -0.0049(14)
C18 0.0254(18) 0.037(2) 0.0307(19) -0.0065(16) -0.0053(15) -0.0089(16)
C19 0.0156(16) 0.038(2) 0.036(2) 0.0011(16) -0.0054(14) 0.0000(15)
C20 0.0204(16) 0.0235(16) 0.0263(17) -0.0029(13) 0.0019(13) 0.0003(13)
C21 0.0136(14) 0.0162(14) 0.0183(14) -0.0003(11) -0.0025(11) 0.0030(11)
C22 0.0156(15) 0.0234(16) 0.0257(17) -0.0020(13) 0.0059(12) 0.0032(12)
C23 0.0228(17) 0.0274(18) 0.040(2) -0.0061(15) 0.0064(15) 0.0120(14)
C24 0.034(2) 0.0196(17) 0.050(2) 0.0023(16) -0.0001(18) 0.0096(15)
C25 0.035(2) 0.0208(17) 0.037(2) 0.0115(15) 0.0056(16) 0.0015(15)
C26 0.0209(16) 0.0245(17) 0.0205(15) 0.0019(13) 0.0064(12) 0.0020(13)
C27 0.0154(14) 0.0205(15) 0.0133(13) -0.0004(11) 0.0056(11) -0.0019(12)
C28 0.0176(15) 0.0215(16) 0.0270(17) 0.0001(13) 0.0060(13) -0.0017(12)
C29 0.0298(19) 0.0205(17) 0.042(2) -0.0081(15) 0.0090(16) -0.0046(14)
C30 0.0247(18) 0.0317(19) 0.035(2) -0.0069(15) 0.0046(15) -0.0096(15)
C31 0.0150(15) 0.036(2) 0.0292(18) 0.0001(15) 0.0015(13) -0.0017(14)
C32 0.0203(16) 0.0221(16) 0.0253(17) 0.0001(13) 0.0031(13) 0.0028(13)
C33 0.0161(14) 0.0181(14) 0.0156(14) -0.0007(11) 0.0049(11) -0.0038(12)
C34 0.0224(16) 0.0272(17) 0.0218(16) -0.0001(13) 0.0080(13) 0.0054(13)
C35 0.0310(19) 0.0319(19) 0.0289(18) -0.0043(15) 0.0153(15) 0.0062(15)
C36 0.041(2) 0.0297(19) 0.0204(16) -0.0007(14) 0.0133(15) -0.0043(16)
C37 0.0351(19) 0.0294(18) 0.0197(16) 0.0041(14) 0.0022(14) -0.0015(15)
C38 0.0206(16) 0.0224(16) 0.0217(16) 0.0004(13) 0.0048(12) 0.0003(13)
O4 0.0285(13) 0.0228(12) 0.0204(12) 0.0025(9) 0.0000(9) 0.0002(10)
C39 0.038(2) 0.032(2) 0.0272(19) -0.0003(15) 0.0006(16) 0.0002(17)
C40 0.030(2) 0.052(3) 0.042(2) 0.010(2) -0.0054(17) -0.0023(19)
C41 0.030(2) 0.035(2) 0.046(2) 0.0071(18) 0.0045(17) 0.0103(17)
C42 0.0313(19) 0.0213(17) 0.0332(19) 0.0056(14) 0.0026(15) 0.0013(14)
C43 0.036(2) 0.039(2) 0.035(2) -0.0054(17) -0.0001(17) -0.0013(17)
C44 0.029(2) 0.041(2) 0.055(3) -0.001(2) 0.0079(18) -0.0044(18)
C45 0.047(3) 0.051(3) 0.040(2) 0.012(2) 0.013(2) 0.011(2)
C46 0.052(3) 0.047(3) 0.033(2) -0.0003(19) -0.0037(19) 0.011(2)
C47 0.031(2) 0.034(2) 0.042(2) 0.0057(17) -0.0045(17) 0.0009(16)
C48 0.0318(19) 0.0296(19) 0.036(2) 0.0067(16) 0.0049(16) 0.0094(16)
C49 0.038(2) 0.064(3) 0.054(3) 0.014(2) 0.013(2) 0.004(2)
C50 0.075(11) 0.030(8) 0.324(17) -0.013(14) 0.100(15) 0.003(6)
C51 0.066(9) 0.077(10) 0.291(15) -0.081(13) 0.019(12) 0.013(6)
C52 0.071(10) 0.083(11) 0.148(10) -0.049(9) -0.001(9) 0.038(8)
C53 0.053(6) 0.050(6) 0.099(7) -0.009(5) 0.018(6) 0.022(5)
C54 0.037(7) 0.043(8) 0.113(7) 0.005(7) 0.015(7) 0.016(5)
C55 0.072(7) 0.046(6) 0.204(11) 0.035(8) 0.088(8) 0.040(5)
C56 0.19(2) 0.15(2) 0.227(14) 0.095(16) 0.142(15) 0.110(17)

_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 1.879(6) . ?
Li1 O3 1.893(6) 3_666 ?
Li1 O1 1.900(6) . ?
Li2 O4 1.933(6) . ?
Li2 O1 1.964(6) 3_666 ?
Li2 O2 1.973(6) . ?
Li2 O3 2.017(6) 3_666 ?
P1 O1 1.545(2) . ?
P1 C1 1.686(3) . ?
P1 C9 1.828(3) . ?
P1 C3 1.851(3) . ?
P2 O2 1.539(2) . ?
P2 C2 1.720(3) . ?
P2 C21 1.817(3) . ?
P2 C15 1.821(3) . ?
P3 O3 1.538(2) . ?
P3 C2 1.722(3) . ?
P3 C33 1.815(3) . ?
P3 C27 1.824(3) . ?
O1 Li2 1.964(6) 3_666 ?
O3 Li1 1.893(6) 3_666 ?
O3 Li2 2.017(6) 3_666 ?
C1 C2 1.509(4) . ?
C3 C8 1.392(4) . ?
C3 C4 1.393(4) . ?
C4 C5 1.386(5) . ?
C5 C6 1.383(5) . ?
C6 C7 1.383(5) . ?
C7 C8 1.388(5) . ?
C9 C14 1.395(4) . ?
C9 C10 1.399(4) . ?
C10 C11 1.390(5) . ?
C11 C12 1.375(5) . ?
C12 C13 1.383(5) . ?
C13 C14 1.387(5) . ?
C15 C20 1.391(4) . ?
C15 C16 1.399(4) . ?
C16 C17 1.389(5) . ?
C17 C18 1.384(5) . ?
C18 C19 1.383(5) . ?
C19 C20 1.393(5) . ?
C21 C26 1.382(4) . ?
C21 C22 1.402(4) . ?
C22 C23 1.386(5) . ?
C23 C24 1.381(6) . ?
C24 C25 1.377(6) . ?
C25 C26 1.397(5) . ?
C27 C28 1.393(4) . ?
C27 C32 1.395(4) . ?
C28 C29 1.389(5) . ?
C29 C30 1.381(5) . ?
C30 C31 1.376(5) . ?
C31 C32 1.385(5) . ?
C33 C38 1.381(4) . ?
C33 C34 1.400(4) . ?
C34 C35 1.391(5) . ?
C35 C36 1.382(5) . ?
C36 C37 1.380(5) . ?
C37 C38 1.393(5) . ?
O4 C39 1.432(4) . ?
O4 C42 1.436(4) . ?
C39 C40 1.522(6) . ?
C40 C41 1.527(6) . ?
C41 C42 1.510(5) . ?
C43 C44 1.378(6) . ?
C43 C48 1.383(5) . ?
C44 C45 1.369(6) . ?
C45 C46 1.375(6) . ?
C46 C47 1.377(6) . ?
C47 C48 1.384(6) . ?
C48 C49 1.511(6) . ?
C50 C51 1.3900 . ?
C50 C55 1.3900 . ?
C51 C52 1.3900 . ?
C52 C53 1.3900 . ?
C53 C54 1.3900 . ?
C54 C55 1.3900 . ?
C55 C56 1.5000 . ?

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 O3 98.1(3) . 3_666 ?
O2 Li1 O1 115.4(3) . . ?
O3 Li1 O1 140.8(3) 3_666 . ?
O4 Li2 O1 121.1(3) . 3_666 ?
O4 Li2 O2 107.5(3) . . ?
O1 Li2 O2 110.3(3) 3_666 . ?
O4 Li2 O3 116.8(3) . 3_666 ?
O1 Li2 O3 105.9(2) 3_666 3_666 ?
O2 Li2 O3 91.1(2) . 3_666 ?
O1 P1 C1 115.94(13) . . ?
O1 P1 C9 110.55(13) . . ?
C1 P1 C9 109.31(15) . . ?
O1 P1 C3 102.85(13) . . ?
C1 P1 C3 116.07(14) . . ?
C9 P1 C3 101.00(13) . . ?
O2 P2 C2 117.48(13) . . ?
O2 P2 C21 107.48(13) . . ?
C2 P2 C21 106.44(14) . . ?
O2 P2 C15 106.54(13) . . ?
C2 P2 C15 112.54(14) . . ?
C21 P2 C15 105.65(14) . . ?
O3 P3 C2 118.68(13) . . ?
O3 P3 C33 107.66(13) . . ?
C2 P3 C33 106.17(14) . . ?
O3 P3 C27 106.37(13) . . ?
C2 P3 C27 114.51(14) . . ?
C33 P3 C27 101.99(13) . . ?
P1 O1 Li1 112.8(2) . . ?
P1 O1 Li2 119.18(19) . 3_666 ?
Li1 O1 Li2 111.8(3) . 3_666 ?
P2 O2 Li1 129.1(2) . . ?
P2 O2 Li2 139.8(2) . . ?
Li1 O2 Li2 82.6(2) . . ?
P3 O3 Li1 132.2(2) . 3_666 ?
P3 O3 Li2 124.35(19) . 3_666 ?
Li1 O3 Li2 81.1(2) 3_666 3_666 ?
C2 C1 P1 125.7(2) . . ?
C1 C2 P2 116.7(2) . . ?
C1 C2 P3 109.4(2) . . ?
P2 C2 P3 122.80(17) . . ?
C8 C3 C4 118.3(3) . . ?
C8 C3 P1 122.3(2) . . ?
C4 C3 P1 119.3(2) . . ?
C5 C4 C3 121.2(3) . . ?
C6 C5 C4 119.8(3) . . ?
C7 C6 C5 119.7(3) . . ?
C6 C7 C8 120.4(3) . . ?
C7 C8 C3 120.5(3) . . ?
C14 C9 C10 118.2(3) . . ?
C14 C9 P1 121.3(2) . . ?
C10 C9 P1 120.3(2) . . ?
C11 C10 C9 120.3(3) . . ?
C12 C11 C10 120.7(3) . . ?
C11 C12 C13 119.7(3) . . ?
C12 C13 C14 120.1(3) . . ?
C13 C14 C9 120.9(3) . . ?
C20 C15 C16 118.7(3) . . ?
C20 C15 P2 121.8(2) . . ?
C16 C15 P2 119.6(2) . . ?
C17 C16 C15 120.2(3) . . ?
C18 C17 C16 120.6(3) . . ?
C19 C18 C17 119.8(3) . . ?
C18 C19 C20 119.9(3) . . ?
C15 C20 C19 120.9(3) . . ?
C26 C21 C22 119.2(3) . . ?
C26 C21 P2 120.2(2) . . ?
C22 C21 P2 120.7(2) . . ?
C23 C22 C21 120.0(3) . . ?
C24 C23 C22 120.3(3) . . ?
C25 C24 C23 120.1(3) . . ?
C24 C25 C26 120.0(3) . . ?
C21 C26 C25 120.4(3) . . ?
C28 C27 C32 118.8(3) . . ?
C28 C27 P3 118.8(2) . . ?
C32 C27 P3 122.2(2) . . ?
C29 C28 C27 120.1(3) . . ?
C30 C29 C28 120.5(3) . . ?
C31 C30 C29 119.8(3) . . ?
C30 C31 C32 120.2(3) . . ?
C31 C32 C27 120.6(3) . . ?
C38 C33 C34 118.8(3) . . ?
C38 C33 P3 119.9(2) . . ?
C34 C33 P3 121.3(2) . . ?
C35 C34 C33 120.4(3) . . ?
C36 C35 C34 120.0(3) . . ?
C37 C36 C35 120.0(3) . . ?
C36 C37 C38 120.0(3) . . ?
C33 C38 C37 120.8(3) . . ?
C39 O4 C42 104.9(3) . . ?
C39 O4 Li2 134.1(3) . . ?
C42 O4 Li2 118.4(3) . . ?
O4 C39 C40 106.1(3) . . ?
C39 C40 C41 104.3(3) . . ?
C42 C41 C40 104.0(3) . . ?
O4 C42 C41 105.0(3) . . ?
C44 C43 C48 121.2(4) . . ?
C45 C44 C43 120.0(4) . . ?
C44 C45 C46 119.8(4) . . ?
C45 C46 C47 120.0(4) . . ?
C46 C47 C48 121.2(4) . . ?
C43 C48 C47 117.8(4) . . ?
C43 C48 C49 120.9(4) . . ?
C47 C48 C49 121.3(4) . . ?
C51 C50 C55 120.0 . . ?
C52 C51 C50 120.0 . . ?
C51 C52 C53 120.0 . . ?
C54 C53 C52 120.0 . . ?
C55 C54 C53 120.0 . . ?
C54 C55 C50 120.0 . . ?
C54 C55 C56 120.0 . . ?
C50 C55 C56 120.0 . . ?

_diffrn_measured_fraction_theta_max    0.915
_diffrn_reflns_theta_full              26.00
_diffrn_measured_fraction_theta_full   0.994
_refine_diff_density_max    0.732
_refine_diff_density_min   -0.467
_refine_diff_density_rms    0.083