#Supplementary Material (ESI) for Chemical Communications
#This journal is (c) The Royal Society of Chemistry 2001

data_global

_journal_coden_Cambridge      182

_publ_requested_journal       'Chemical Communications'

loop_
_publ_author_name
'Rivals, Frederic'
'Steiner, Alexander'

_publ_contact_author_name     	'Dr Alexander Steiner'  
_publ_contact_author_address 
;
Dr Alexander Steiner
Department of Chemistry
University of Liverpool
Liverpool
L69 7ZD
UNITED KINGDOM
;

_publ_contact_author_email       'A.STEINER@LIV.AC.UK'

_publ_section_title
;
The pentadecadentate phosphazenate [[2-(CH3O)C6H4N}6P3N3]6-:
chelation of twelve lithium ions by a single ligand
;

data_compound1
_database_code_CSD                152011
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
?
;
_chemical_name_common             ?
_chemical_formula_moiety          ?
_chemical_formula_sum
'C44 H52 N9 O6.50 P3'
_chemical_formula_weight          903.96

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
'C'  'C'   0.0020   0.0020
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'P'  'P'   0.0900   0.0950
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'N'  'N'   0.0040   0.0030
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'O'  'O'   0.0080   0.0060
'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'

_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                    11.5695(15)
_cell_length_b                    12.0592(18)
_cell_length_c                    18.076(3)
_cell_angle_alpha                 77.406(17)
_cell_angle_beta                  79.846(16)
_cell_angle_gamma                 67.346(16)
_cell_volume                      2259.4(5)
_cell_formula_units_Z             2
_cell_measurement_temperature     200(2)
_cell_measurement_reflns_used     ?
_cell_measurement_theta_min       ?
_cell_measurement_theta_max       ?

_exptl_crystal_description        needle
_exptl_crystal_colour             colorless
_exptl_crystal_size_max           0.6
_exptl_crystal_size_mid           0.3
_exptl_crystal_size_min           0.3
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.329
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              952
_exptl_absorpt_coefficient_mu     0.148
_exptl_absorpt_correction_type    ?
_exptl_absorpt_correction_T_min   ?
_exptl_absorpt_correction_T_max   ?

_exptl_special_details
;
?
;

_diffrn_ambient_temperature       200(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   ?
_diffrn_measurement_method        ?
_diffrn_detector_area_resol_mean  ?
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             14446
_diffrn_reflns_av_R_equivalents   0.0490
_diffrn_reflns_av_sigmaI/netI     0.0986
_diffrn_reflns_limit_h_min        -12
_diffrn_reflns_limit_h_max        12
_diffrn_reflns_limit_k_min        -13
_diffrn_reflns_limit_k_max        13
_diffrn_reflns_limit_l_min        -19
_diffrn_reflns_limit_l_max        20
_diffrn_reflns_theta_min          1.92
_diffrn_reflns_theta_max          24.18
_reflns_number_total              6717
_reflns_number_gt                 4027
_reflns_threshold_expression      >2sigma(I)

_computing_data_collection        ?
_computing_cell_refinement        ?
_computing_data_reduction         ?
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics     ?
_computing_publication_material   ?

_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 w=1/[\s^2^(Fo^2^)+(0.0167P)^2^+0.0000P] 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     mixed
_refine_ls_extinction_method      SHELXL
_refine_ls_extinction_coef        0.0014(2)
_refine_ls_extinction_expression
'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^'
_refine_ls_number_reflns          6717
_refine_ls_number_parameters      586
_refine_ls_number_restraints      26
_refine_ls_R_factor_all           0.0759
_refine_ls_R_factor_gt            0.0370
_refine_ls_wR_factor_ref          0.0684
_refine_ls_wR_factor_gt           0.0631
_refine_ls_goodness_of_fit_ref    0.869
_refine_ls_restrained_S_all       0.870
_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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.73357(7) 0.48718(6) 0.29840(3) 0.01709(18) Uani 1 d . . .
P2 P 0.72936(7) 0.66683(6) 0.17282(3) 0.01966(18) Uani 1 d . . .
P3 P 0.85641(7) 0.64575(6) 0.29495(3) 0.01737(18) Uani 1 d . . .
N1 N 0.6751(2) 0.56778(18) 0.22262(10) 0.0203(5) Uani 1 d . . .
N2 N 0.8004(2) 0.71832(17) 0.21660(10) 0.0202(5) Uani 1 d . . .
N3 N 0.8112(2) 0.53761(17) 0.33883(10) 0.0178(5) Uani 1 d . . .
N10 N 0.8333(2) 0.3487(2) 0.28491(12) 0.0207(5) Uani 1 d D . .
H10 H 0.8932(19) 0.324(2) 0.3073(13) 0.025 Uiso 1 d D . .
N20 N 0.8193(2) 0.6081(2) 0.09845(12) 0.0276(6) Uani 1 d D . .
H20 H 0.809(3) 0.553(2) 0.0900(15) 0.033 Uiso 1 d D . .
N30 N 1.0118(2) 0.58055(18) 0.28786(12) 0.0223(6) Uani 1 d D . .
H30 H 1.039(2) 0.5099(15) 0.3017(14) 0.027 Uiso 1 d D . .
N40 N 0.6143(2) 0.46296(19) 0.35472(11) 0.0194(5) Uani 1 d D . .
H40 H 0.5458(17) 0.511(2) 0.3474(13) 0.023 Uiso 1 d D . .
N50 N 0.6181(2) 0.7849(2) 0.12964(12) 0.0272(6) Uani 1 d D . .
H50 H 0.610(3) 0.771(2) 0.0906(11) 0.033 Uiso 1 d D . .
N60 N 0.8206(2) 0.75829(18) 0.34362(11) 0.0212(5) Uani 1 d D . .
H60 H 0.769(2) 0.8195(18) 0.3260(13) 0.025 Uiso 1 d D . .
O1 O 0.9729(2) 0.12171(16) 0.33143(11) 0.0409(6) Uani 1 d . . .
O2 O 0.8381(2) 0.5620(2) -0.03944(10) 0.0508(6) Uani 1 d . . .
O3 O 1.24376(18) 0.42729(18) 0.28734(10) 0.0345(5) Uani 1 d . . .
O4 O 0.40130(18) 0.45186(18) 0.42426(10) 0.0347(5) Uani 1 d . . .
O5 O 0.4352(2) 0.90386(19) 0.04502(12) 0.0543(7) Uani 1 d . . .
O6 O 0.67224(19) 0.94458(16) 0.40793(10) 0.0360(5) Uani 1 d . . .
C11 C 0.8041(3) 0.2563(2) 0.26501(13) 0.0195(6) Uani 1 d . . .
C12 C 0.8800(3) 0.1354(2) 0.28852(14) 0.0255(7) Uani 1 d . . .
C13 C 0.8581(3) 0.0421(3) 0.26842(16) 0.0357(8) Uani 1 d . . .
H13 H 0.9093 -0.0399 0.2852 0.043 Uiso 1 calc R . .
C14 C 0.7629(3) 0.0662(3) 0.22425(16) 0.0364(8) Uani 1 d . . .
H14 H 0.7497 0.0012 0.2097 0.044 Uiso 1 calc R . .
C15 C 0.6873(3) 0.1846(3) 0.20143(15) 0.0339(8) Uani 1 d . . .
H15 H 0.6203 0.2017 0.1719 0.041 Uiso 1 calc R . .
C16 C 0.7084(3) 0.2796(2) 0.22134(14) 0.0265(7) Uani 1 d . . .
H16 H 0.6564 0.3614 0.2047 0.032 Uiso 1 calc R . .
C17 C 1.0456(4) 0.0002(3) 0.3639(2) 0.0649(12) Uani 1 d . . .
H17A H 1.1056 0.0027 0.3951 0.097 Uiso 1 calc R . .
H17B H 1.0916 -0.0467 0.3231 0.097 Uiso 1 calc R . .
H17C H 0.9894 -0.0386 0.3959 0.097 Uiso 1 calc R . .
C21 C 0.8824(3) 0.6677(3) 0.03801(14) 0.0320(8) Uani 1 d . . .
C22 C 0.8948(3) 0.6406(3) -0.03507(15) 0.0376(9) Uani 1 d . . .
C23 C 0.9606(3) 0.6917(3) -0.09508(16) 0.0517(11) Uani 1 d . . .
H23 H 0.9698 0.6724 -0.1445 0.062 Uiso 1 calc R . .
C24 C 1.0127(4) 0.7706(3) -0.08299(19) 0.0647(12) Uani 1 d . . .
H24 H 1.0589 0.8047 -0.1241 0.078 Uiso 1 calc R . .
C25 C 0.9986(4) 0.8001(3) -0.01217(19) 0.0653(12) Uani 1 d . . .
H25 H 1.0326 0.8564 -0.0043 0.078 Uiso 1 calc R . .
C26 C 0.9340(3) 0.7471(3) 0.04838(17) 0.0544(10) Uani 1 d . . .
H26 H 0.9256 0.7664 0.0977 0.065 Uiso 1 calc R . .
C27 C 0.8382(4) 0.5358(4) -0.11363(17) 0.0816(14) Uani 1 d . . .
H27A H 0.7980 0.4759 -0.1084 0.122 Uiso 1 calc R . .
H27B H 0.9252 0.5029 -0.1367 0.122 Uiso 1 calc R . .
H27C H 0.7916 0.6109 -0.1462 0.122 Uiso 1 calc R . .
C31 C 1.1063(3) 0.6277(2) 0.25736(13) 0.0229(7) Uani 1 d . . .
C32 C 1.2318(3) 0.5459(3) 0.25843(14) 0.0286(7) Uani 1 d . . .
C33 C 1.3294(3) 0.5870(3) 0.23122(17) 0.0458(9) Uani 1 d . . .
H33 H 1.4140 0.5316 0.2326 0.055 Uiso 1 calc R . .
C34 C 1.3044(4) 0.7081(4) 0.20205(19) 0.0603(10) Uani 1 d . . .
H34 H 1.3721 0.7365 0.1846 0.072 Uiso 1 calc R . .
C35 C 1.1819(4) 0.7889(3) 0.19784(18) 0.0542(10) Uani 1 d . . .
H35 H 1.1653 0.8721 0.1763 0.065 Uiso 1 calc R . .
C36 C 1.0826(3) 0.7478(3) 0.22535(15) 0.0361(8) Uani 1 d . . .
H36 H 0.9982 0.8030 0.2220 0.043 Uiso 1 calc R . .
C37 C 1.3675(3) 0.3364(3) 0.28080(18) 0.0512(9) Uani 1 d . . .
H37A H 1.3632 0.2556 0.3005 0.077 Uiso 1 calc R . .
H37B H 1.4221 0.3511 0.3103 0.077 Uiso 1 calc R . .
H37C H 1.4020 0.3405 0.2271 0.077 Uiso 1 calc R . .
C41 C 0.6172(3) 0.3871(2) 0.42630(13) 0.0229(7) Uani 1 d . . .
C42 C 0.5008(3) 0.3811(2) 0.46319(14) 0.0251(7) Uani 1 d . . .
C43 C 0.4980(3) 0.3088(3) 0.53402(16) 0.0383(8) Uani 1 d . . .
H43 H 0.4202 0.3033 0.5586 0.046 Uiso 1 calc R . .
C44 C 0.6072(4) 0.2443(3) 0.56952(17) 0.0451(9) Uani 1 d . . .
H44 H 0.6042 0.1958 0.6184 0.054 Uiso 1 calc R . .
C45 C 0.7198(3) 0.2511(3) 0.53341(16) 0.0433(9) Uani 1 d . . .
H45 H 0.7949 0.2075 0.5575 0.052 Uiso 1 calc R . .
C46 C 0.7243(3) 0.3218(2) 0.46161(14) 0.0328(8) Uani 1 d . . .
H46 H 0.8029 0.3247 0.4368 0.039 Uiso 1 calc R . .
C47 C 0.2817(3) 0.4443(3) 0.45623(16) 0.0505(10) Uani 1 d . . .
H47A H 0.2165 0.5015 0.4241 0.076 Uiso 1 calc R . .
H47B H 0.2619 0.4652 0.5076 0.076 Uiso 1 calc R . .
H47C H 0.2847 0.3612 0.4589 0.076 Uiso 1 calc R . .
C51 C 0.5177(3) 0.8794(2) 0.15925(16) 0.0310(7) Uani 1 d . . .
C52 C 0.4203(3) 0.9462(3) 0.11245(19) 0.0429(9) Uani 1 d . . .
C53 C 0.3190(4) 1.0418(3) 0.1368(2) 0.0635(11) Uani 1 d . . .
H53 H 0.2527 1.0863 0.1054 0.076 Uiso 1 calc R . .
C54 C 0.3134(4) 1.0732(3) 0.2063(3) 0.0697(12) Uani 1 d . . .
H54 H 0.2441 1.1406 0.2220 0.084 Uiso 1 calc R . .
C55 C 0.4074(4) 1.0079(3) 0.2536(2) 0.0588(11) Uani 1 d . . .
H55 H 0.4022 1.0289 0.3021 0.071 Uiso 1 calc R . .
C56 C 0.5102(3) 0.9106(3) 0.22922(17) 0.0400(8) Uani 1 d . . .
H56 H 0.5755 0.8655 0.2613 0.048 Uiso 1 calc R . .
C57 C 0.3331(4) 0.9570(4) -0.0016(2) 0.0731(12) Uani 1 d . . .
H57A H 0.3546 0.9167 -0.0464 0.110 Uiso 1 calc R . .
H57B H 0.3177 1.0440 -0.0182 0.110 Uiso 1 calc R . .
H57C H 0.2572 0.9467 0.0277 0.110 Uiso 1 calc R . .
C61 C 0.8432(3) 0.7601(2) 0.41713(13) 0.0200(6) Uani 1 d . . .
C62 C 0.7641(3) 0.8613(2) 0.45121(14) 0.0240(7) Uani 1 d . . .
C63 C 0.7816(3) 0.8708(3) 0.52287(15) 0.0366(8) Uani 1 d . . .
H63 H 0.7287 0.9400 0.5453 0.044 Uiso 1 calc R . .
C64 C 0.8765(3) 0.7791(3) 0.56203(15) 0.0377(8) Uani 1 d . . .
H64 H 0.8880 0.7849 0.6116 0.045 Uiso 1 calc R . .
C65 C 0.9533(3) 0.6802(3) 0.52900(15) 0.0335(8) Uani 1 d . . .
H65 H 1.0183 0.6177 0.5559 0.040 Uiso 1 calc R . .
C66 C 0.9373(3) 0.6704(2) 0.45666(14) 0.0245(7) Uani 1 d . . .
H66 H 0.9915 0.6015 0.4344 0.029 Uiso 1 calc R . .
C67 C 0.6144(3) 1.0655(2) 0.42581(17) 0.0499(10) Uani 1 d . . .
H67A H 0.5679 1.1203 0.3836 0.075 Uiso 1 calc R . .
H67B H 0.6796 1.0936 0.4338 0.075 Uiso 1 calc R . .
H67C H 0.5563 1.0651 0.4723 0.075 Uiso 1 calc R . .
O1T O 0.4971(6) 0.5809(5) -0.0770(3) 0.0850(17) Uiso 0.50 d PDU A -1
C1T C 0.5168(11) 0.6022(9) -0.0086(5) 0.076(3) Uiso 0.50 d PDU A -1
H1T1 H 0.4359 0.6500 0.0176 0.092 Uiso 0.50 calc PR A -1
H1T2 H 0.5738 0.6486 -0.0181 0.092 Uiso 0.50 calc PR A -1
C2T C 0.5764(12) 0.4773(11) 0.0408(7) 0.111(5) Uiso 0.50 d PDU A -1
H2T1 H 0.6695 0.4493 0.0333 0.133 Uiso 0.50 calc PR A -1
H2T2 H 0.5481 0.4808 0.0955 0.133 Uiso 0.50 calc PR A -1
C3T C 0.5309(15) 0.3971(12) 0.0134(8) 0.149(7) Uiso 0.50 d PDU A -1
H3T1 H 0.4762 0.3657 0.0538 0.179 Uiso 0.50 calc PR A -1
H3T2 H 0.6019 0.3275 -0.0047 0.179 Uiso 0.50 calc PR A -1
C4T C 0.4583(10) 0.4791(9) -0.0508(5) 0.073(3) Uiso 0.50 d PDU A -1
H4T1 H 0.4727 0.4336 -0.0931 0.088 Uiso 0.50 calc PR A -1
H4T2 H 0.3672 0.5078 -0.0334 0.088 Uiso 0.50 calc PR 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
P1 0.0160(4) 0.0162(4) 0.0184(4) -0.0017(3) 0.0002(3) -0.0067(3)
P2 0.0223(5) 0.0189(4) 0.0164(4) -0.0018(3) -0.0014(3) -0.0067(3)
P3 0.0186(5) 0.0166(4) 0.0172(4) -0.0034(3) 0.0013(3) -0.0077(3)
N1 0.0214(14) 0.0197(12) 0.0199(11) -0.0017(9) -0.0027(9) -0.0081(10)
N2 0.0270(15) 0.0184(12) 0.0145(11) -0.0004(9) 0.0015(9) -0.0102(11)
N3 0.0200(14) 0.0178(12) 0.0156(10) -0.0013(9) -0.0018(9) -0.0078(10)
N10 0.0162(15) 0.0210(13) 0.0274(13) -0.0058(10) -0.0044(10) -0.0074(11)
N20 0.0393(17) 0.0270(15) 0.0204(12) -0.0080(11) 0.0027(10) -0.0165(13)
N30 0.0202(15) 0.0155(12) 0.0298(12) -0.0034(11) 0.0006(10) -0.0064(11)
N40 0.0125(14) 0.0209(14) 0.0217(12) 0.0006(10) -0.0005(10) -0.0054(10)
N50 0.0326(16) 0.0245(14) 0.0216(12) 0.0020(11) -0.0071(11) -0.0083(12)
N60 0.0233(15) 0.0162(13) 0.0221(12) -0.0036(10) -0.0049(10) -0.0035(11)
O1 0.0433(15) 0.0191(11) 0.0620(13) 0.0000(10) -0.0298(11) -0.0063(10)
O2 0.0559(18) 0.0700(17) 0.0265(12) -0.0239(11) -0.0085(10) -0.0126(14)
O3 0.0200(13) 0.0357(13) 0.0424(12) -0.0093(10) -0.0022(9) -0.0030(10)
O4 0.0224(13) 0.0521(14) 0.0320(11) -0.0091(10) 0.0081(9) -0.0197(11)
O5 0.0565(18) 0.0484(15) 0.0566(15) 0.0131(12) -0.0316(12) -0.0179(12)
O6 0.0420(14) 0.0239(11) 0.0353(11) -0.0137(9) -0.0102(9) 0.0029(10)
C11 0.0213(18) 0.0200(16) 0.0195(14) -0.0045(12) 0.0018(12) -0.0108(13)
C12 0.0263(19) 0.0217(17) 0.0301(15) -0.0033(13) -0.0035(13) -0.0107(14)
C13 0.040(2) 0.0195(17) 0.0480(19) -0.0005(14) -0.0123(16) -0.0111(15)
C14 0.043(2) 0.0287(19) 0.0447(18) -0.0107(15) -0.0040(16) -0.0183(16)
C15 0.030(2) 0.037(2) 0.0402(17) -0.0115(15) -0.0062(14) -0.0143(16)
C16 0.0253(19) 0.0232(16) 0.0293(15) -0.0073(13) 0.0002(13) -0.0066(14)
C17 0.074(3) 0.0218(19) 0.101(3) 0.0087(19) -0.061(2) -0.0070(19)
C21 0.034(2) 0.0326(18) 0.0218(16) -0.0062(13) 0.0032(13) -0.0052(15)
C22 0.029(2) 0.045(2) 0.0221(17) -0.0059(15) -0.0050(14) 0.0060(17)
C23 0.040(2) 0.062(3) 0.0193(17) 0.0006(16) 0.0037(15) 0.012(2)
C24 0.058(3) 0.063(3) 0.041(2) 0.0078(19) 0.0239(19) -0.009(2)
C25 0.068(3) 0.075(3) 0.054(2) -0.006(2) 0.025(2) -0.044(2)
C26 0.072(3) 0.063(2) 0.0335(18) -0.0125(17) 0.0189(17) -0.038(2)
C27 0.081(3) 0.122(4) 0.039(2) -0.047(2) -0.0144(19) -0.012(3)
C31 0.0225(19) 0.0310(17) 0.0209(14) -0.0078(13) 0.0029(12) -0.0161(14)
C32 0.026(2) 0.040(2) 0.0243(15) -0.0114(13) 0.0027(13) -0.0152(16)
C33 0.026(2) 0.063(3) 0.051(2) -0.0095(18) 0.0022(16) -0.0204(18)
C34 0.047(3) 0.079(3) 0.070(2) -0.005(2) 0.006(2) -0.048(2)
C35 0.058(3) 0.048(2) 0.065(2) -0.0034(18) 0.008(2) -0.037(2)
C36 0.031(2) 0.037(2) 0.0431(18) -0.0086(15) 0.0048(15) -0.0183(16)
C37 0.026(2) 0.052(2) 0.068(2) -0.0273(18) -0.0086(16) 0.0045(17)
C41 0.027(2) 0.0197(15) 0.0227(15) -0.0066(12) 0.0025(13) -0.0090(13)
C42 0.030(2) 0.0238(16) 0.0251(15) -0.0081(13) 0.0058(14) -0.0151(14)
C43 0.047(2) 0.0374(19) 0.0353(18) -0.0121(15) 0.0161(16) -0.0253(17)
C44 0.066(3) 0.0320(19) 0.0314(17) 0.0031(15) 0.0040(18) -0.0192(19)
C45 0.048(2) 0.0347(19) 0.0345(18) 0.0071(15) -0.0089(16) -0.0061(17)
C46 0.032(2) 0.0300(18) 0.0318(16) 0.0025(14) -0.0024(14) -0.0109(15)
C47 0.033(2) 0.089(3) 0.0448(19) -0.0280(18) 0.0149(16) -0.038(2)
C51 0.031(2) 0.0168(16) 0.0411(18) 0.0030(14) -0.0032(15) -0.0090(14)
C52 0.037(2) 0.0225(18) 0.063(2) 0.0121(17) -0.0154(17) -0.0109(17)
C53 0.044(3) 0.034(2) 0.098(3) 0.006(2) -0.019(2) -0.0032(19)
C54 0.047(3) 0.032(2) 0.107(3) -0.017(2) 0.001(2) 0.0095(19)
C55 0.056(3) 0.040(2) 0.070(2) -0.0188(19) 0.009(2) -0.007(2)
C56 0.035(2) 0.0266(18) 0.053(2) -0.0078(15) -0.0015(15) -0.0055(15)
C57 0.061(3) 0.085(3) 0.070(2) 0.035(2) -0.046(2) -0.033(2)
C61 0.0254(18) 0.0227(16) 0.0182(14) -0.0051(12) 0.0019(12) -0.0163(13)
C62 0.0282(19) 0.0214(16) 0.0240(15) -0.0088(12) -0.0026(13) -0.0079(14)
C63 0.047(2) 0.0340(19) 0.0333(17) -0.0179(15) -0.0039(15) -0.0125(17)
C64 0.052(2) 0.043(2) 0.0272(16) -0.0113(15) -0.0133(15) -0.0203(18)
C65 0.032(2) 0.038(2) 0.0377(18) 0.0012(15) -0.0179(14) -0.0180(16)
C66 0.0210(18) 0.0259(16) 0.0292(15) -0.0051(13) -0.0031(13) -0.0106(14)
C67 0.060(3) 0.0236(18) 0.055(2) -0.0175(16) -0.0054(17) 0.0030(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
P1 N1 1.587(2) . ?
P1 N3 1.599(2) . ?
P1 N40 1.646(2) . ?
P1 N10 1.665(2) . ?
P2 N2 1.589(2) . ?
P2 N1 1.594(2) . ?
P2 N20 1.657(2) . ?
P2 N50 1.658(2) . ?
P3 N3 1.591(2) . ?
P3 N2 1.593(2) . ?
P3 N30 1.656(2) . ?
P3 N60 1.657(2) . ?
N10 C11 1.412(3) . ?
N20 C21 1.422(4) . ?
N30 C31 1.397(3) . ?
N40 C41 1.410(3) . ?
N50 C51 1.401(3) . ?
N60 C61 1.405(3) . ?
O1 C12 1.373(3) . ?
O1 C17 1.431(3) . ?
O2 C22 1.367(4) . ?
O2 C27 1.443(3) . ?
O3 C32 1.374(3) . ?
O3 C37 1.433(3) . ?
O4 C42 1.348(3) . ?
O4 C47 1.432(3) . ?
O5 C52 1.380(4) . ?
O5 C57 1.432(4) . ?
O6 C62 1.370(3) . ?
O6 C67 1.434(3) . ?
C11 C16 1.379(4) . ?
C11 C12 1.397(3) . ?
C12 C13 1.376(4) . ?
C13 C14 1.377(4) . ?
C14 C15 1.373(4) . ?
C15 C16 1.388(4) . ?
C21 C26 1.366(4) . ?
C21 C22 1.399(4) . ?
C22 C23 1.384(4) . ?
C23 C24 1.376(5) . ?
C24 C25 1.368(5) . ?
C25 C26 1.393(4) . ?
C31 C36 1.376(4) . ?
C31 C32 1.407(4) . ?
C32 C33 1.374(4) . ?
C33 C34 1.374(4) . ?
C34 C35 1.381(5) . ?
C35 C36 1.394(4) . ?
C41 C46 1.368(4) . ?
C41 C42 1.414(4) . ?
C42 C43 1.386(3) . ?
C43 C44 1.387(4) . ?
C44 C45 1.375(4) . ?
C45 C46 1.394(4) . ?
C51 C56 1.376(4) . ?
C51 C52 1.405(4) . ?
C52 C53 1.377(4) . ?
C53 C54 1.373(5) . ?
C54 C55 1.382(5) . ?
C55 C56 1.397(4) . ?
C61 C66 1.377(4) . ?
C61 C62 1.406(3) . ?
C62 C63 1.381(4) . ?
C63 C64 1.388(4) . ?
C64 C65 1.369(4) . ?
C65 C66 1.389(4) . ?
O1T C1T 1.390(10) . ?
O1T C4T 1.424(10) . ?
C1T C2T 1.540(10) . ?
C2T C3T 1.467(12) . ?
C3T C4T 1.495(11) . ?

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
N1 P1 N3 117.47(11) . . ?
N1 P1 N40 104.88(12) . . ?
N3 P1 N40 112.92(11) . . ?
N1 P1 N10 112.35(11) . . ?
N3 P1 N10 104.18(11) . . ?
N40 P1 N10 104.45(11) . . ?
N2 P2 N1 116.12(11) . . ?
N2 P2 N20 111.80(12) . . ?
N1 P2 N20 107.63(11) . . ?
N2 P2 N50 107.71(12) . . ?
N1 P2 N50 111.82(12) . . ?
N20 P2 N50 100.71(12) . . ?
N3 P3 N2 117.83(12) . . ?
N3 P3 N30 103.11(11) . . ?
N2 P3 N30 114.29(11) . . ?
N3 P3 N60 114.07(10) . . ?
N2 P3 N60 101.28(10) . . ?
N30 P3 N60 106.07(12) . . ?
P1 N1 P2 120.97(15) . . ?
P2 N2 P3 121.54(13) . . ?
P3 N3 P1 120.75(12) . . ?
C11 N10 P1 126.92(19) . . ?
C21 N20 P2 126.24(19) . . ?
C31 N30 P3 131.44(18) . . ?
C41 N40 P1 127.95(18) . . ?
C51 N50 P2 130.49(18) . . ?
C61 N60 P3 132.19(17) . . ?
C12 O1 C17 117.2(2) . . ?
C22 O2 C27 117.9(3) . . ?
C32 O3 C37 117.1(2) . . ?
C42 O4 C47 116.8(2) . . ?
C52 O5 C57 117.8(3) . . ?
C62 O6 C67 117.9(2) . . ?
C16 C11 C12 118.8(2) . . ?
C16 C11 N10 123.4(2) . . ?
C12 C11 N10 117.8(2) . . ?
O1 C12 C13 125.6(2) . . ?
O1 C12 C11 114.4(2) . . ?
C13 C12 C11 120.0(3) . . ?
C12 C13 C14 120.8(3) . . ?
C15 C14 C13 119.5(3) . . ?
C14 C15 C16 120.2(3) . . ?
C11 C16 C15 120.6(3) . . ?
C26 C21 C22 118.8(3) . . ?
C26 C21 N20 123.2(2) . . ?
C22 C21 N20 118.0(3) . . ?
O2 C22 C23 125.7(3) . . ?
O2 C22 C21 114.0(3) . . ?
C23 C22 C21 120.2(4) . . ?
C24 C23 C22 119.9(3) . . ?
C25 C24 C23 120.5(3) . . ?
C24 C25 C26 119.5(4) . . ?
C21 C26 C25 121.1(3) . . ?
C36 C31 N30 123.6(3) . . ?
C36 C31 C32 119.1(3) . . ?
N30 C31 C32 117.3(2) . . ?
O3 C32 C33 125.7(3) . . ?
O3 C32 C31 113.9(2) . . ?
C33 C32 C31 120.3(3) . . ?
C32 C33 C34 119.9(3) . . ?
C33 C34 C35 120.6(3) . . ?
C34 C35 C36 119.6(3) . . ?
C31 C36 C35 120.3(3) . . ?
C46 C41 N40 123.9(2) . . ?
C46 C41 C42 119.2(2) . . ?
N40 C41 C42 116.9(2) . . ?
O4 C42 C43 126.6(3) . . ?
O4 C42 C41 114.0(2) . . ?
C43 C42 C41 119.3(3) . . ?
C42 C43 C44 120.8(3) . . ?
C45 C44 C43 119.5(3) . . ?
C44 C45 C46 120.3(3) . . ?
C41 C46 C45 120.9(3) . . ?
C56 C51 N50 124.5(3) . . ?
C56 C51 C52 119.2(3) . . ?
N50 C51 C52 116.2(3) . . ?
C53 C52 O5 125.8(3) . . ?
C53 C52 C51 119.9(3) . . ?
O5 C52 C51 114.2(3) . . ?
C54 C53 C52 120.3(4) . . ?
C53 C54 C55 120.7(3) . . ?
C54 C55 C56 119.1(3) . . ?
C51 C56 C55 120.6(3) . . ?
C66 C61 N60 124.3(2) . . ?
C66 C61 C62 118.9(2) . . ?
N60 C61 C62 116.8(2) . . ?
O6 C62 C63 125.1(2) . . ?
O6 C62 C61 114.5(2) . . ?
C63 C62 C61 120.3(3) . . ?
C62 C63 C64 119.9(3) . . ?
C65 C64 C63 119.8(3) . . ?
C64 C65 C66 120.7(3) . . ?
C61 C66 C65 120.3(2) . . ?
C1T O1T C4T 100.7(7) . . ?
O1T C1T C2T 107.4(7) . . ?
C3T C2T C1T 103.6(8) . . ?
C2T C3T C4T 103.0(8) . . ?
O1T C4T C3T 109.9(8) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N3 P1 N1 P2 21.26(18) . . . . ?
N40 P1 N1 P2 147.58(14) . . . . ?
N10 P1 N1 P2 -99.56(16) . . . . ?
N2 P2 N1 P1 -24.06(18) . . . . ?
N20 P2 N1 P1 102.08(16) . . . . ?
N50 P2 N1 P1 -148.21(13) . . . . ?
N1 P2 N2 P3 20.69(19) . . . . ?
N20 P2 N2 P3 -103.32(15) . . . . ?
N50 P2 N2 P3 146.94(14) . . . . ?
N3 P3 N2 P2 -14.73(18) . . . . ?
N30 P3 N2 P2 106.57(16) . . . . ?
N60 P3 N2 P2 -139.86(15) . . . . ?
N2 P3 N3 P1 11.38(18) . . . . ?
N30 P3 N3 P1 -115.52(15) . . . . ?
N60 P3 N3 P1 129.94(14) . . . . ?
N1 P1 N3 P3 -14.58(19) . . . . ?
N40 P1 N3 P3 -136.87(13) . . . . ?
N10 P1 N3 P3 110.41(15) . . . . ?
N1 P1 N10 C11 -65.2(2) . . . . ?
N3 P1 N10 C11 166.6(2) . . . . ?
N40 P1 N10 C11 47.9(2) . . . . ?
N2 P2 N20 C21 -53.8(3) . . . . ?
N1 P2 N20 C21 177.5(3) . . . . ?
N50 P2 N20 C21 60.3(3) . . . . ?
N3 P3 N30 C31 -177.8(2) . . . . ?
N2 P3 N30 C31 53.1(3) . . . . ?
N60 P3 N30 C31 -57.6(2) . . . . ?
N1 P1 N40 C41 173.6(2) . . . . ?
N3 P1 N40 C41 -57.3(2) . . . . ?
N10 P1 N40 C41 55.3(2) . . . . ?
N2 P2 N50 C51 -56.8(3) . . . . ?
N1 P2 N50 C51 72.0(3) . . . . ?
N20 P2 N50 C51 -174.0(3) . . . . ?
N3 P3 N60 C61 53.2(3) . . . . ?
N2 P3 N60 C61 -179.2(3) . . . . ?
N30 P3 N60 C61 -59.6(3) . . . . ?
P1 N10 C11 C16 30.8(3) . . . . ?
P1 N10 C11 C12 -151.9(2) . . . . ?
C17 O1 C12 C13 -6.2(4) . . . . ?
C17 O1 C12 C11 173.7(3) . . . . ?
C16 C11 C12 O1 179.7(2) . . . . ?
N10 C11 C12 O1 2.3(3) . . . . ?
C16 C11 C12 C13 -0.4(4) . . . . ?
N10 C11 C12 C13 -177.8(2) . . . . ?
O1 C12 C13 C14 -179.2(3) . . . . ?
C11 C12 C13 C14 0.9(4) . . . . ?
C12 C13 C14 C15 -1.4(4) . . . . ?
C13 C14 C15 C16 1.4(4) . . . . ?
C12 C11 C16 C15 0.4(4) . . . . ?
N10 C11 C16 C15 177.7(2) . . . . ?
C14 C15 C16 C11 -0.9(4) . . . . ?
P2 N20 C21 C26 35.9(4) . . . . ?
P2 N20 C21 C22 -145.8(2) . . . . ?
C27 O2 C22 C23 -4.7(5) . . . . ?
C27 O2 C22 C21 175.6(3) . . . . ?
C26 C21 C22 O2 -178.9(3) . . . . ?
N20 C21 C22 O2 2.8(4) . . . . ?
C26 C21 C22 C23 1.4(4) . . . . ?
N20 C21 C22 C23 -176.9(3) . . . . ?
O2 C22 C23 C24 179.6(3) . . . . ?
C21 C22 C23 C24 -0.8(5) . . . . ?
C22 C23 C24 C25 -0.8(5) . . . . ?
C23 C24 C25 C26 1.8(6) . . . . ?
C22 C21 C26 C25 -0.4(5) . . . . ?
N20 C21 C26 C25 177.8(3) . . . . ?
C24 C25 C26 C21 -1.2(6) . . . . ?
P3 N30 C31 C36 0.2(4) . . . . ?
P3 N30 C31 C32 -178.40(19) . . . . ?
C37 O3 C32 C33 -7.4(4) . . . . ?
C37 O3 C32 C31 171.8(2) . . . . ?
C36 C31 C32 O3 -176.1(2) . . . . ?
N30 C31 C32 O3 2.5(3) . . . . ?
C36 C31 C32 C33 3.1(4) . . . . ?
N30 C31 C32 C33 -178.2(2) . . . . ?
O3 C32 C33 C34 178.4(3) . . . . ?
C31 C32 C33 C34 -0.7(4) . . . . ?
C32 C33 C34 C35 -1.7(5) . . . . ?
C33 C34 C35 C36 1.7(5) . . . . ?
N30 C31 C36 C35 178.3(3) . . . . ?
C32 C31 C36 C35 -3.1(4) . . . . ?
C34 C35 C36 C31 0.7(5) . . . . ?
P1 N40 C41 C46 1.6(4) . . . . ?
P1 N40 C41 C42 -179.38(19) . . . . ?
C47 O4 C42 C43 -5.4(4) . . . . ?
C47 O4 C42 C41 176.3(2) . . . . ?
C46 C41 C42 O4 178.1(2) . . . . ?
N40 C41 C42 O4 -1.0(3) . . . . ?
C46 C41 C42 C43 -0.4(4) . . . . ?
N40 C41 C42 C43 -179.4(2) . . . . ?
O4 C42 C43 C44 -177.1(3) . . . . ?
C41 C42 C43 C44 1.2(4) . . . . ?
C42 C43 C44 C45 -0.8(4) . . . . ?
C43 C44 C45 C46 -0.3(5) . . . . ?
N40 C41 C46 C45 178.2(2) . . . . ?
C42 C41 C46 C45 -0.8(4) . . . . ?
C44 C45 C46 C41 1.1(4) . . . . ?
P2 N50 C51 C56 18.1(4) . . . . ?
P2 N50 C51 C52 -162.8(2) . . . . ?
C57 O5 C52 C53 -5.1(5) . . . . ?
C57 O5 C52 C51 172.5(3) . . . . ?
C56 C51 C52 C53 0.2(5) . . . . ?
N50 C51 C52 C53 -179.0(3) . . . . ?
C56 C51 C52 O5 -177.5(3) . . . . ?
N50 C51 C52 O5 3.3(4) . . . . ?
O5 C52 C53 C54 178.2(3) . . . . ?
C51 C52 C53 C54 0.7(5) . . . . ?
C52 C53 C54 C55 -1.5(6) . . . . ?
C53 C54 C55 C56 1.3(6) . . . . ?
N50 C51 C56 C55 178.8(3) . . . . ?
C52 C51 C56 C55 -0.3(5) . . . . ?
C54 C55 C56 C51 -0.4(5) . . . . ?
P3 N60 C61 C66 22.5(4) . . . . ?
P3 N60 C61 C62 -158.0(2) . . . . ?
C67 O6 C62 C63 19.8(4) . . . . ?
C67 O6 C62 C61 -160.6(2) . . . . ?
C66 C61 C62 O6 -179.0(3) . . . . ?
N60 C61 C62 O6 1.4(3) . . . . ?
C66 C61 C62 C63 0.6(4) . . . . ?
N60 C61 C62 C63 -178.9(3) . . . . ?
O6 C62 C63 C64 178.6(3) . . . . ?
C61 C62 C63 C64 -1.0(4) . . . . ?
C62 C63 C64 C65 0.8(5) . . . . ?
C63 C64 C65 C66 -0.2(5) . . . . ?
N60 C61 C66 C65 179.5(2) . . . . ?
C62 C61 C66 C65 0.0(4) . . . . ?
C64 C65 C66 C61 -0.3(4) . . . . ?
C4T O1T C1T C2T 38.4(10) . . . . ?
O1T C1T C2T C3T -26.9(15) . . . . ?
C1T C2T C3T C4T 3.4(17) . . . . ?
C1T O1T C4T C3T -37.2(10) . . . . ?
C2T C3T C4T O1T 20.5(15) . . . . ?

_diffrn_measured_fraction_theta_max    0.927
_diffrn_reflns_theta_full              24.18
_diffrn_measured_fraction_theta_full   0.927
_refine_diff_density_max    0.257
_refine_diff_density_min   -0.257
_refine_diff_density_rms    0.044

#===END


data_compound2
_database_code_CSD                152012
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
?
;
_chemical_name_common             ?
_chemical_formula_moiety          ?
_chemical_formula_sum
'C110 H172 Li12 N9 O26 P3'
_chemical_formula_weight          2212.76

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'
'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'

_symmetry_cell_setting            Rhombohedral
_symmetry_space_group_name_H-M    R-3c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x+y, y, z+1/2'
'x, x-y, z+1/2'
'-y, -x, z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'-x+y+2/3, y+1/3, z+5/6'
'x+2/3, x-y+1/3, z+5/6'
'-y+2/3, -x+1/3, z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x+y+1/3, y+2/3, z+7/6'
'x+1/3, x-y+2/3, z+7/6'
'-y+1/3, -x+2/3, z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x-y, -y, -z-1/2'
'-x, -x+y, -z-1/2'
'y, x, -z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'x-y+2/3, -y+1/3, -z-1/6'
'-x+2/3, -x+y+1/3, -z-1/6'
'y+2/3, x+1/3, -z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'x-y+1/3, -y+2/3, -z+1/6'
'-x+1/3, -x+y+2/3, -z+1/6'
'y+1/3, x+2/3, -z+1/6'

_cell_length_a                    14.5058(8)
_cell_length_b                    14.5058(8)
_cell_length_c                    100.883(11)
_cell_angle_alpha                 90.00
_cell_angle_beta                  90.00
_cell_angle_gamma                 120.00
_cell_volume                      18384(2)
_cell_formula_units_Z             6
_cell_measurement_temperature     200(2)
_cell_measurement_reflns_used     ?
_cell_measurement_theta_min       ?
_cell_measurement_theta_max       ?

_exptl_crystal_description        prism
_exptl_crystal_colour             colorless
_exptl_crystal_size_max           0.3
_exptl_crystal_size_mid           0.3
_exptl_crystal_size_min           0.2
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.199
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              7104
_exptl_absorpt_coefficient_mu     0.119
_exptl_absorpt_correction_type    ?
_exptl_absorpt_correction_T_min   ?
_exptl_absorpt_correction_T_max   ?

_exptl_special_details
;
?
;

_diffrn_ambient_temperature       200(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   ?
_diffrn_measurement_method        ?
_diffrn_detector_area_resol_mean  ?
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             29767
_diffrn_reflns_av_R_equivalents   0.1094
_diffrn_reflns_av_sigmaI/netI     0.0467
_diffrn_reflns_limit_h_min        -15
_diffrn_reflns_limit_h_max        15
_diffrn_reflns_limit_k_min        -15
_diffrn_reflns_limit_k_max        15
_diffrn_reflns_limit_l_min        -107
_diffrn_reflns_limit_l_max        108
_diffrn_reflns_theta_min          4.13
_diffrn_reflns_theta_max          22.51
_reflns_number_total              2647
_reflns_number_gt                 2038
_reflns_threshold_expression      >2sigma(I)

_computing_data_collection        ?
_computing_cell_refinement        ?
_computing_data_reduction         ?
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics     ?
_computing_publication_material   ?

_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 w=1/[\s^2^(Fo^2^)+(0.1046P)^2^+57.6572P] 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     mixed
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          2647
_refine_ls_number_parameters      281
_refine_ls_number_restraints      383
_refine_ls_R_factor_all           0.0845
_refine_ls_R_factor_gt            0.0694
_refine_ls_wR_factor_ref          0.2047
_refine_ls_wR_factor_gt           0.1966
_refine_ls_goodness_of_fit_ref    1.055
_refine_ls_restrained_S_all       1.084
_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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.88351(9) 0.0000 0.2500 0.0417(5) Uani 1 d S . .
O1 O 0.7386(2) -0.0213(2) 0.21222(3) 0.0641(9) Uani 1 d . . .
O2 O 0.8670(2) -0.1385(2) 0.21509(3) 0.0570(8) Uani 1 d . . .
N1 N 1.0000 0.1090(3) 0.2500 0.0441(11) Uani 1 d S . .
N2 N 0.8178(2) -0.0100(2) 0.23637(3) 0.0479(9) Uani 1 d . . .
Li1 Li 0.8002(5) -0.1646(5) 0.23240(7) 0.0560(17) Uani 1 d . . .
Li2 Li 0.8768(5) -0.0056(6) 0.21727(7) 0.0579(17) Uani 1 d . . .
C1 C 0.8209(4) -0.1975(4) 0.20448(5) 0.0688(13) Uani 1 d . . .
H1 H 0.7603 -0.2653 0.2061 0.083 Uiso 1 calc R . .
C2 C 0.8479(6) -0.1744(6) 0.19219(6) 0.107(2) Uani 1 d . . .
H2A H 0.9078 -0.1078 0.1899 0.128 Uiso 1 calc R . .
H2B H 0.8078 -0.2241 0.1854 0.128 Uiso 1 calc R . .
C11 C 0.7732(3) 0.0547(3) 0.23361(4) 0.0504(10) Uani 1 d . . .
C12 C 0.7311(3) 0.0495(3) 0.22085(5) 0.0570(11) Uani 1 d . . .
C13 C 0.6859(4) 0.1102(4) 0.21712(6) 0.0728(14) Uani 1 d . . .
H13 H 0.6586 0.1045 0.2084 0.087 Uiso 1 calc R . .
C14 C 0.6811(4) 0.1790(4) 0.22617(6) 0.0767(15) Uani 1 d . . .
H14 H 0.6498 0.2205 0.2238 0.092 Uiso 1 calc R . .
C15 C 0.7216(4) 0.1873(4) 0.23861(6) 0.0690(13) Uani 1 d . . .
H15 H 0.7187 0.2350 0.2448 0.083 Uiso 1 calc R . .
C16 C 0.7674(3) 0.1259(3) 0.24228(5) 0.0580(11) Uani 1 d . . .
H16 H 0.7954 0.1333 0.2510 0.070 Uiso 1 calc R . .
C17 C 0.6905(5) -0.0366(5) 0.19951(5) 0.0862(16) Uani 1 d . . .
H17A H 0.7038 -0.0860 0.1943 0.129 Uiso 1 calc R . .
H17B H 0.7210 0.0318 0.1949 0.129 Uiso 1 calc R . .
H17C H 0.6136 -0.0662 0.2005 0.129 Uiso 1 calc R . .
O3 O 0.6521(2) -0.2806(2) 0.23037(3) 0.0681(9) Uani 1 d DU . .
C21 C 0.617(2) -0.3916(12) 0.2289(4) 0.067(7) Uani 0.34(4) d PDU A 1
H21A H 0.6415 -0.4179 0.2364 0.080 Uiso 0.34(4) calc PR A 1
H21B H 0.6419 -0.4060 0.2205 0.080 Uiso 0.34(4) calc PR A 1
C22 C 0.4988(19) -0.4411(17) 0.2290(5) 0.096(8) Uani 0.34(4) d PDU A 1
H22A H 0.4645 -0.5128 0.2250 0.116 Uiso 0.34(4) calc PR A 1
H22B H 0.4718 -0.4472 0.2382 0.116 Uiso 0.34(4) calc PR A 1
C23 C 0.479(2) -0.371(3) 0.2215(5) 0.122(11) Uani 0.34(4) d PDU A 1
H23A H 0.4197 -0.3650 0.2253 0.147 Uiso 0.34(4) calc PR A 1
H23B H 0.4615 -0.3965 0.2122 0.147 Uiso 0.34(4) calc PR A 1
C24 C 0.580(2) -0.266(2) 0.2219(5) 0.088(10) Uani 0.34(4) d PDU A 1
H24A H 0.6100 -0.2443 0.2129 0.106 Uiso 0.34(4) calc PR A 1
H24B H 0.5661 -0.2109 0.2256 0.106 Uiso 0.34(4) calc PR A 1
C21' C 0.6080(11) -0.3899(8) 0.2334(3) 0.082(5) Uani 0.66(4) d PDU A 2
H21C H 0.6395 -0.3989 0.2416 0.099 Uiso 0.66(4) calc PR A 2
H21D H 0.6224 -0.4267 0.2261 0.099 Uiso 0.66(4) calc PR A 2
C22' C 0.4917(9) -0.4349(10) 0.2350(2) 0.080(4) Uani 0.66(4) d PDU A 2
H22C H 0.4521 -0.5095 0.2319 0.097 Uiso 0.66(4) calc PR A 2
H22D H 0.4736 -0.4329 0.2444 0.097 Uiso 0.66(4) calc PR A 2
C23' C 0.4672(9) -0.3695(13) 0.2272(3) 0.102(5) Uani 0.66(4) d PDU A 2
H23C H 0.4137 -0.3575 0.2318 0.122 Uiso 0.66(4) calc PR A 2
H23D H 0.4377 -0.4038 0.2186 0.122 Uiso 0.66(4) calc PR A 2
C24' C 0.5677(11) -0.2663(12) 0.2252(3) 0.083(5) Uani 0.66(4) d PDU A 2
H24C H 0.5791 -0.2480 0.2157 0.099 Uiso 0.66(4) calc PR A 2
H24D H 0.5647 -0.2084 0.2300 0.099 Uiso 0.66(4) calc PR A 2
O4 O 0.507(2) 0.1524(17) 0.19242(19) 0.220(8) Uiso 0.484(16) d PDU B 1
C31 C 0.476(2) 0.1892(17) 0.1809(2) 0.167(8) Uiso 0.484(16) d PDU B 1
H31A H 0.5304 0.2631 0.1787 0.201 Uiso 0.484(16) calc PR B 1
H31B H 0.4072 0.1869 0.1826 0.201 Uiso 0.484(16) calc PR B 1
C32 C 0.465(3) 0.116(3) 0.1702(2) 0.225(13) Uiso 0.484(16) d PDU B 1
H32A H 0.3920 0.0527 0.1701 0.270 Uiso 0.484(16) calc PR B 1
H32B H 0.4792 0.1516 0.1615 0.270 Uiso 0.484(16) calc PR B 1
C33 C 0.543(2) 0.086(3) 0.17330(19) 0.216(10) Uiso 0.484(16) d PDU B 1
H33A H 0.6129 0.1378 0.1696 0.260 Uiso 0.484(16) calc PR B 1
H33B H 0.5213 0.0144 0.1697 0.260 Uiso 0.484(16) calc PR B 1
C34 C 0.5466(16) 0.0849(15) 0.18766(16) 0.128(6) Uiso 0.484(16) d PDU B 1
H34A H 0.5019 0.0115 0.1911 0.154 Uiso 0.484(16) calc PR B 1
H34B H 0.6206 0.1121 0.1907 0.154 Uiso 0.484(16) calc PR B 1
O4' O 0.4626(18) 0.0427(18) 0.19128(18) 0.238(9) Uiso 0.516(16) d PDU B 2
C31' C 0.496(2) 0.008(2) 0.1803(3) 0.215(10) Uiso 0.516(16) d PDU B 2
H31C H 0.4736 -0.0683 0.1806 0.258 Uiso 0.516(16) calc PR B 2
H31D H 0.5739 0.0516 0.1787 0.258 Uiso 0.516(16) calc PR B 2
C32' C 0.433(2) 0.033(2) 0.1709(2) 0.222(11) Uiso 0.516(16) d PDU B 2
H32C H 0.4442 0.0194 0.1616 0.266 Uiso 0.516(16) calc PR B 2
H32D H 0.3557 -0.0086 0.1730 0.266 Uiso 0.516(16) calc PR B 2
C33' C 0.476(3) 0.146(2) 0.1735(4) 0.238(12) Uiso 0.516(16) d PDU B 2
H33C H 0.4232 0.1683 0.1716 0.286 Uiso 0.516(16) calc PR B 2
H33D H 0.5409 0.1897 0.1681 0.286 Uiso 0.516(16) calc PR B 2
C34' C 0.502(4) 0.154(2) 0.1880(3) 0.287(15) Uiso 0.516(16) d PDU B 2
H34C H 0.5796 0.1979 0.1896 0.344 Uiso 0.516(16) calc PR B 2
H34D H 0.4645 0.1836 0.1931 0.344 Uiso 0.516(16) calc PR B 2
O5 O 0.312(4) -0.272(3) 0.1899(5) 0.282(18) Uiso 0.33 d PDU C -1
C41 C 0.243(3) -0.348(4) 0.1804(4) 0.25(2) Uiso 0.33 d PDU C -1
H41A H 0.2687 -0.3248 0.1713 0.295 Uiso 0.33 calc PR C -1
H41B H 0.1693 -0.3599 0.1812 0.295 Uiso 0.33 calc PR C -1
C42 C 0.247(3) -0.445(3) 0.1841(5) 0.228(19) Uiso 0.33 d PDU C -1
H42A H 0.1968 -0.4832 0.1915 0.274 Uiso 0.33 calc PR C -1
H42B H 0.2281 -0.4935 0.1764 0.274 Uiso 0.33 calc PR C -1
C43 C 0.354(4) -0.407(4) 0.1881(5) 0.189(14) Uiso 0.33 d PDU C -1
H43A H 0.3979 -0.4054 0.1805 0.227 Uiso 0.33 calc PR C -1
H43B H 0.3575 -0.4521 0.1952 0.227 Uiso 0.33 calc PR C -1
C44 C 0.392(3) -0.297(3) 0.1931(4) 0.24(2) Uiso 0.33 d PDU C -1
H44A H 0.4031 -0.2944 0.2029 0.289 Uiso 0.33 calc PR C -1
H44B H 0.4602 -0.2463 0.1889 0.289 Uiso 0.33 calc PR C -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
P1 0.0311(6) 0.0337(8) 0.0612(9) 0.0014(6) 0.0007(3) 0.0169(4)
O1 0.0558(18) 0.0655(19) 0.073(2) 0.0025(16) -0.0125(15) 0.0318(16)
O2 0.0526(17) 0.0524(17) 0.0675(19) -0.0097(14) -0.0080(14) 0.0275(14)
N1 0.036(2) 0.0330(17) 0.064(3) 0.0005(10) 0.001(2) 0.0180(12)
N2 0.0385(17) 0.0427(18) 0.065(2) 0.0026(15) -0.0003(15) 0.0222(15)
Li1 0.041(4) 0.045(4) 0.077(5) -0.005(3) -0.005(3) 0.016(3)
Li2 0.047(4) 0.055(4) 0.071(4) 0.003(3) -0.005(3) 0.025(3)
C1 0.056(3) 0.071(3) 0.074(3) -0.013(3) -0.009(2) 0.027(2)
C2 0.127(6) 0.108(5) 0.077(4) -0.020(3) -0.015(4) 0.052(4)
C11 0.030(2) 0.037(2) 0.080(3) 0.008(2) 0.0025(19) 0.0147(17)
C12 0.042(2) 0.048(2) 0.082(3) 0.006(2) -0.007(2) 0.023(2)
C13 0.055(3) 0.066(3) 0.101(4) 0.014(3) -0.012(3) 0.032(2)
C14 0.058(3) 0.055(3) 0.127(5) 0.013(3) -0.010(3) 0.035(3)
C15 0.052(3) 0.050(3) 0.114(4) 0.004(3) 0.000(3) 0.032(2)
C16 0.043(2) 0.045(2) 0.091(3) 0.003(2) -0.002(2) 0.025(2)
C17 0.085(4) 0.100(4) 0.079(3) -0.003(3) -0.024(3) 0.050(3)
O3 0.0459(17) 0.0485(18) 0.100(2) -0.0020(16) -0.0122(16) 0.0162(14)
C21 0.044(9) 0.050(10) 0.111(17) -0.010(8) 0.015(10) 0.026(7)
C22 0.069(11) 0.050(9) 0.157(18) -0.004(12) 0.008(13) 0.020(8)
C23 0.081(14) 0.097(14) 0.123(18) 0.024(14) -0.033(12) -0.006(12)
C24 0.033(10) 0.080(14) 0.131(17) 0.039(12) -0.005(10) 0.014(9)
C21' 0.062(7) 0.060(6) 0.125(12) 0.002(5) 0.017(6) 0.030(5)
C22' 0.048(5) 0.070(6) 0.111(9) 0.002(6) 0.015(5) 0.019(4)
C23' 0.045(5) 0.086(7) 0.143(13) 0.042(8) -0.017(6) 0.010(5)
C24' 0.056(8) 0.066(7) 0.122(12) 0.014(6) -0.016(7) 0.028(6)

_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
P1 N2 1.637(3) . ?
P1 N2 1.637(3) 22_556 ?
P1 N1 1.6383(19) 2_645 ?
P1 N1 1.6383(19) . ?
P1 Li1 2.726(7) . ?
P1 Li1 2.726(7) 22_556 ?
O1 C12 1.391(5) . ?
O1 C17 1.424(6) . ?
O1 Li2 1.968(7) . ?
O2 C1 1.324(5) . ?
O2 Li2 1.874(7) . ?
O2 Li2 1.890(7) 2_645 ?
O2 Li1 1.940(8) . ?
N1 P1 1.6383(19) 3_765 ?
N1 Li1 2.115(7) 3_765 ?
N1 Li1 2.115(7) 22_556 ?
N2 C11 1.409(5) . ?
N2 Li2 2.096(8) . ?
N2 Li1 2.164(7) . ?
Li1 O3 1.968(7) . ?
Li1 N1 2.115(7) 2_645 ?
Li1 Li2 2.514(10) . ?
Li1 Li2 3.104(10) 2_645 ?
Li2 O2 1.890(7) 3_765 ?
Li2 C12 2.632(8) . ?
Li2 C11 2.656(8) . ?
Li2 C1 2.661(8) 3_765 ?
Li2 Li2 3.027(12) 3_765 ?
Li2 Li2 3.027(12) 2_645 ?
Li2 Li1 3.105(10) 3_765 ?
C1 C2 1.294(8) . ?
C1 Li2 2.661(8) 2_645 ?
C11 C16 1.388(6) . ?
C11 C12 1.411(6) . ?
C12 C13 1.387(6) . ?
C13 C14 1.381(8) . ?
C14 C15 1.365(7) . ?
C15 C16 1.401(6) . ?
O3 C21' 1.415(10) . ?
O3 C21 1.431(14) . ?
O3 C24' 1.436(10) . ?
O3 C24 1.447(14) . ?
C21 C22 1.487(15) . ?
C22 C23 1.408(17) . ?
C23 C24 1.488(15) . ?
C21' C22' 1.483(11) . ?
C22' C23' 1.405(12) . ?
C23' C24' 1.491(11) . ?
O4 C34 1.440(14) . ?
O4 C31 1.443(15) . ?
C31 C32 1.472(16) . ?
C32 C33 1.438(19) . ?
C33 C34 1.450(15) . ?
O4' C31' 1.401(15) . ?
O4' C34' 1.454(16) . ?
C31' C32' 1.481(16) . ?
C32' C33' 1.457(19) . ?
C33' C34' 1.503(16) . ?
O5 C44 1.425(16) . ?
O5 C41 1.427(16) . ?
C41 C42 1.484(17) . ?
C42 C43 1.43(2) . ?
C43 C44 1.482(17) . ?

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
N2 P1 N2 115.0(2) . 22_556 ?
N2 P1 N1 103.34(13) . 2_645 ?
N2 P1 N1 111.05(12) 22_556 2_645 ?
N2 P1 N1 111.05(12) . . ?
N2 P1 N1 103.34(13) 22_556 . ?
N1 P1 N1 113.4(3) 2_645 . ?
N2 P1 Li1 52.55(18) . . ?
N2 P1 Li1 127.05(19) 22_556 . ?
N1 P1 Li1 50.84(16) 2_645 . ?
N1 P1 Li1 129.58(16) . . ?
N2 P1 Li1 127.05(18) . 22_556 ?
N2 P1 Li1 52.55(18) 22_556 22_556 ?
N1 P1 Li1 129.58(16) 2_645 22_556 ?
N1 P1 Li1 50.84(16) . 22_556 ?
Li1 P1 Li1 179.4(3) . 22_556 ?
C12 O1 C17 117.8(4) . . ?
C12 O1 Li2 101.8(3) . . ?
C17 O1 Li2 130.0(4) . . ?
C1 O2 Li2 120.9(4) . . ?
C1 O2 Li2 110.6(3) . 2_645 ?
Li2 O2 Li2 107.1(4) . 2_645 ?
C1 O2 Li1 124.0(4) . . ?
Li2 O2 Li1 82.5(3) . . ?
Li2 O2 Li1 108.3(3) 2_645 . ?
P1 N1 P1 126.6(3) . 3_765 ?
P1 N1 Li1 114.34(19) . 3_765 ?
P1 N1 Li1 92.24(19) 3_765 3_765 ?
P1 N1 Li1 92.24(19) . 22_556 ?
P1 N1 Li1 114.34(19) 3_765 22_556 ?
Li1 N1 Li1 119.8(4) 3_765 22_556 ?
C11 N2 P1 123.2(3) . . ?
C11 N2 Li2 96.6(3) . . ?
P1 N2 Li2 124.0(3) . . ?
C11 N2 Li1 143.0(3) . . ?
P1 N2 Li1 90.5(2) . . ?
Li2 N2 Li1 72.3(3) . . ?
O2 Li1 O3 107.4(4) . . ?
O2 Li1 N1 121.7(3) . 2_645 ?
O3 Li1 N1 128.2(4) . 2_645 ?
O2 Li1 N2 100.1(3) . . ?
O3 Li1 N2 114.7(3) . . ?
N1 Li1 N2 73.8(2) 2_645 . ?
O2 Li1 Li2 47.6(2) . . ?
O3 Li1 Li2 120.9(4) . . ?
N1 Li1 Li2 104.7(3) 2_645 . ?
N2 Li1 Li2 52.6(2) . . ?
O2 Li1 P1 117.1(3) . . ?
O3 Li1 P1 129.3(3) . . ?
N1 Li1 P1 36.91(12) 2_645 . ?
N2 Li1 P1 36.92(14) . . ?
Li2 Li1 P1 78.0(3) . . ?
O2 Li1 Li2 35.3(2) . 2_645 ?
O3 Li1 Li2 130.9(3) . 2_645 ?
N1 Li1 Li2 89.0(3) 2_645 2_645 ?
N2 Li1 Li2 105.1(3) . 2_645 ?
Li2 Li1 Li2 64.2(3) . 2_645 ?
P1 Li1 Li2 99.9(2) . 2_645 ?
O2 Li2 O2 130.1(4) . 3_765 ?
O2 Li2 O1 107.6(4) . . ?
O2 Li2 O1 114.8(4) 3_765 . ?
O2 Li2 N2 104.9(3) . . ?
O2 Li2 N2 106.1(4) 3_765 . ?
O1 Li2 N2 81.8(3) . . ?
O2 Li2 Li1 49.9(2) . . ?
O2 Li2 Li1 142.8(4) 3_765 . ?
O1 Li2 Li1 95.4(3) . . ?
N2 Li2 Li1 55.1(2) . . ?
O2 Li2 C12 132.0(4) . . ?
O2 Li2 C12 97.4(3) 3_765 . ?
O1 Li2 C12 31.16(17) . . ?
N2 Li2 C12 60.4(2) . . ?
Li1 Li2 C12 98.1(3) . . ?
O2 Li2 C11 130.3(4) . . ?
O2 Li2 C11 94.6(3) 3_765 . ?
O1 Li2 C11 59.2(2) . . ?
N2 Li2 C11 31.80(16) . . ?
Li1 Li2 C11 82.1(3) . . ?
C12 Li2 C11 30.95(15) . . ?
O2 Li2 C1 133.6(4) . 3_765 ?
O2 Li2 C1 27.76(17) 3_765 3_765 ?
O1 Li2 C1 91.5(3) . 3_765 ?
N2 Li2 C1 119.7(3) . 3_765 ?
Li1 Li2 C1 170.4(4) . 3_765 ?
C12 Li2 C1 84.4(2) . 3_765 ?
C11 Li2 C1 95.8(3) . 3_765 ?
O2 Li2 Li2 96.1(3) . 3_765 ?
O2 Li2 Li2 36.3(2) 3_765 3_765 ?
O1 Li2 Li2 149.9(4) . 3_765 ?
N2 Li2 Li2 110.3(2) . 3_765 ?
Li1 Li2 Li2 114.2(3) . 3_765 ?
C12 Li2 Li2 131.8(4) . 3_765 ?
C11 Li2 Li2 117.7(3) . 3_765 ?
C1 Li2 Li2 58.4(3) 3_765 3_765 ?
O2 Li2 Li2 36.6(3) . 2_645 ?
O2 Li2 Li2 95.7(2) 3_765 2_645 ?
O1 Li2 Li2 143.5(4) . 2_645 ?
N2 Li2 Li2 109.6(2) . 2_645 ?
Li1 Li2 Li2 67.4(3) . 2_645 ?
C12 Li2 Li2 165.4(3) . 2_645 ?
C11 Li2 Li2 141.20(19) . 2_645 ?
C1 Li2 Li2 110.2(2) 3_765 2_645 ?
Li2 Li2 Li2 60.000(2) 3_765 2_645 ?
O2 Li2 Li1 133.2(3) . 3_765 ?
O2 Li2 Li1 36.4(2) 3_765 3_765 ?
O1 Li2 Li1 117.4(3) . 3_765 ?
N2 Li2 Li1 70.9(3) . 3_765 ?
Li1 Li2 Li1 111.0(4) . 3_765 ?
C12 Li2 Li1 87.9(3) . 3_765 ?
C11 Li2 Li1 69.4(2) . 3_765 ?
C1 Li2 Li1 59.7(2) 3_765 3_765 ?
Li2 Li2 Li1 48.4(2) 3_765 3_765 ?
Li2 Li2 Li1 99.0(2) 2_645 3_765 ?
C2 C1 O2 128.2(5) . . ?
C2 C1 Li2 104.1(4) . 2_645 ?
O2 C1 Li2 41.7(2) . 2_645 ?
C16 C11 N2 126.2(4) . . ?
C16 C11 C12 115.4(4) . . ?
N2 C11 C12 118.4(4) . . ?
C16 C11 Li2 153.0(3) . . ?
N2 C11 Li2 51.6(2) . . ?
C12 C11 Li2 73.6(3) . . ?
C13 C12 O1 122.3(4) . . ?
C13 C12 C11 122.9(4) . . ?
O1 C12 C11 114.8(3) . . ?
C13 C12 Li2 149.5(4) . . ?
O1 C12 Li2 47.1(2) . . ?
C11 C12 Li2 75.5(3) . . ?
C14 C13 C12 119.4(5) . . ?
C15 C14 C13 119.8(4) . . ?
C14 C15 C16 120.5(5) . . ?
C11 C16 C15 122.1(5) . . ?
C21' O3 C21 18.9(19) . . ?
C21' O3 C24' 107.3(7) . . ?
C21 O3 C24' 105.8(14) . . ?
C21' O3 C24 109.4(14) . . ?
C21 O3 C24 102.9(15) . . ?
C24' O3 C24 15(3) . . ?
C21' O3 Li1 128.7(7) . . ?
C21 O3 Li1 126.6(11) . . ?
C24' O3 Li1 124.0(6) . . ?
C24 O3 Li1 119.9(12) . . ?
O3 C21 C22 102.9(13) . . ?
C23 C22 C21 104.1(14) . . ?
C22 C23 C24 106.0(13) . . ?
O3 C24 C23 106.3(12) . . ?
O3 C21' C22' 107.2(8) . . ?
C23' C22' C21' 104.8(8) . . ?
C22' C23' C24' 107.6(7) . . ?
O3 C24' C23' 106.4(7) . . ?
C34 O4 C31 106.9(14) . . ?
O4 C31 C32 105.3(14) . . ?
C33 C32 C31 103.9(14) . . ?
C32 C33 C34 105.1(14) . . ?
O4 C34 C33 107.3(13) . . ?
C31' O4' C34' 101.6(18) . . ?
O4' C31' C32' 92.8(15) . . ?
C33' C32' C31' 100.7(14) . . ?
C32' C33' C34' 102.2(14) . . ?
O4' C34' C33' 100.9(15) . . ?
C44 O5 C41 107.5(19) . . ?
O5 C41 C42 102.7(19) . . ?
C43 C42 C41 104.8(17) . . ?
C42 C43 C44 105.2(15) . . ?
O5 C44 C43 106.6(16) . . ?

_diffrn_measured_fraction_theta_max    0.984
_diffrn_reflns_theta_full              22.51
_diffrn_measured_fraction_theta_full   0.984
_refine_diff_density_max    0.310
_refine_diff_density_min   -0.267
_refine_diff_density_rms    0.050

#===END