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'

_publ_contact_author               'Prof. Dr. Dietmar Stalke'
_publ_contact_author_address
;
Dr Dietmar Stalke
Institut fur Anorganische Chemie
Universitat Wurzburg
Am Hubland
Wurzburg
D-97074
GERMANY
;
_publ_contact_author_email     'dstalke@chemie.uni-wuerzburg.de'

loop_
_publ_author_name
'Pandey, Sushil K.'
'Bernhard Walfort'
'Dietmar Stalke'

_publ_section_title
;
The inverse podant [Li3{(NBu )3S}]+ stabilises a single lithium
enolate LiOCH=CH2 in a high and low temperature solid state phase of
[(thf)3Li3(OCH=CH2){(NBu )3S}]
;

data_comp1a 
_database_code_CSD                165029  
_ccdc_compound_id                  '1'

_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
'C26 H54 Li3 N3 O4 S' 
_chemical_formula_weight          525.60 

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' 
'S'  'S'   0.1246   0.1234 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 

_symmetry_cell_setting            monoclin 
_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                    15.8605(11) 
_cell_length_b                    13.7107(10) 
_cell_length_c                    14.9729(11) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  91.444(2) 
_cell_angle_gamma                 90.00 
_cell_volume                      3255.0(4) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     193(2) 
_cell_measurement_reflns_used     ? 
_cell_measurement_theta_min       ? 
_cell_measurement_theta_max       ? 

_exptl_crystal_description        block 
_exptl_crystal_colour             colorless 
_exptl_crystal_size_max           0.30 
_exptl_crystal_size_mid           0.25 
_exptl_crystal_size_min           0.20 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.073 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1152 
_exptl_absorpt_coefficient_mu     0.130 
_exptl_absorpt_correction_type    ? 
_exptl_absorpt_correction_T_min   0.9620 
_exptl_absorpt_correction_T_max   0.9744 
_exptl_absorpt_process_details    ? 

_exptl_special_details 
; 
? 
; 

_diffrn_ambient_temperature       193(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 Apex with D8-Goniometer' 
_diffrn_measurement_method        'omega scans'
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             18299 
_diffrn_reflns_av_R_equivalents   0.0799 
_diffrn_reflns_av_sigmaI/netI     0.0331 
_diffrn_reflns_limit_h_min        -19 
_diffrn_reflns_limit_h_max        19 
_diffrn_reflns_limit_k_min        -17 
_diffrn_reflns_limit_k_max        17 
_diffrn_reflns_limit_l_min        -18 
_diffrn_reflns_limit_l_max        16 
_diffrn_reflns_theta_min          1.28 
_diffrn_reflns_theta_max          26.50 
_reflns_number_total              6989 
_reflns_number_gt                 11149 
_reflns_threshold_expression      >2sigma(I) 

_computing_data_collection        'SMART-NT V5.6' 
_computing_cell_refinement        'SAINT-NT V5/6.0' 
_computing_data_reduction         'SAINT-NT V5/6.0' 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     'XP in SHELXTL-97' 
_computing_publication_material   'XP in SHELXTL-97' 

_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^)+(0.1489P)^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      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          13386 
_refine_ls_number_parameters      426 
_refine_ls_number_restraints      305 
_refine_ls_R_factor_all           0.0859 
_refine_ls_R_factor_gt            0.0775 
_refine_ls_wR_factor_ref          0.2113 
_refine_ls_wR_factor_gt           0.2035 
_refine_ls_goodness_of_fit_ref    1.041 
_refine_ls_restrained_S_all       1.040 
_refine_ls_shift/su_max           0.064 
_refine_ls_shift/su_mean          0.006 

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 
S1 S 0.75404(4) 0.40849(3) 0.20164(3) 0.02459(15) Uani 1 1 d . A . 
N1 N 0.82923(14) 0.49125(14) 0.21905(15) 0.0287(5) Uani 1 1 d . A . 
C1 C 0.90014(19) 0.49143(18) 0.15767(18) 0.0316(6) Uani 1 1 d . . . 
C2 C 0.8739(2) 0.5211(3) 0.0611(2) 0.0629(11) Uani 1 1 d . . . 
H2A H 0.8349 0.4724 0.0358 0.094 Uiso 1 1 calc R . . 
H2B H 0.9241 0.5249 0.0245 0.094 Uiso 1 1 calc R . . 
H2C H 0.8460 0.5849 0.0620 0.094 Uiso 1 1 calc R . . 
C3 C 0.9629(2) 0.5658(2) 0.1945(2) 0.0526(9) Uani 1 1 d . . . 
H3A H 0.9354 0.6296 0.1985 0.079 Uiso 1 1 calc R . . 
H3B H 1.0108 0.5704 0.1546 0.079 Uiso 1 1 calc R . . 
H3C H 0.9829 0.5454 0.2540 0.079 Uiso 1 1 calc R . . 
C4 C 0.9458(2) 0.3927(2) 0.1523(2) 0.0492(8) Uani 1 1 d . . . 
H4A H 0.9596 0.3694 0.2128 0.074 Uiso 1 1 calc R . . 
H4B H 0.9978 0.4004 0.1191 0.074 Uiso 1 1 calc R . . 
H4C H 0.9090 0.3452 0.1217 0.074 Uiso 1 1 calc R . . 
N2 N 0.76584(14) 0.34224(12) 0.29406(11) 0.0277(5) Uani 1 1 d . . . 
C5 C 0.75257(19) 0.23526(14) 0.28626(14) 0.0313(5) Uani 1 1 d . . . 
C6 C 0.8099(3) 0.1876(2) 0.2209(3) 0.0628(11) Uani 1 1 d . . . 
H6A H 0.7987 0.2145 0.1611 0.094 Uiso 1 1 calc R . . 
H6B H 0.7996 0.1172 0.2201 0.094 Uiso 1 1 calc R . . 
H6C H 0.8687 0.2002 0.2388 0.094 Uiso 1 1 calc R . . 
C7 C 0.7731(3) 0.19479(19) 0.3785(2) 0.0597(11) Uani 1 1 d . . . 
H7A H 0.8318 0.2098 0.3950 0.090 Uiso 1 1 calc R . . 
H7B H 0.7650 0.1239 0.3782 0.090 Uiso 1 1 calc R . . 
H7C H 0.7356 0.2245 0.4219 0.090 Uiso 1 1 calc R . . 
C8 C 0.6613(2) 0.2090(2) 0.2617(3) 0.0648(11) Uani 1 1 d . . . 
H8A H 0.6236 0.2395 0.3044 0.097 Uiso 1 1 calc R . . 
H8B H 0.6544 0.1380 0.2637 0.097 Uiso 1 1 calc R . . 
H8C H 0.6474 0.2326 0.2013 0.097 Uiso 1 1 calc R . . 
N3 N 0.66900(14) 0.47358(15) 0.22640(15) 0.0279(5) Uani 1 1 d . A . 
C9 C 0.60964(19) 0.49640(19) 0.1509(2) 0.0355(6) Uani 1 1 d . . . 
C10 C 0.5710(3) 0.4049(2) 0.1096(3) 0.0805(16) Uani 1 1 d . . . 
H10A H 0.6148 0.3675 0.0798 0.121 Uiso 1 1 calc R . . 
H10B H 0.5268 0.4232 0.0659 0.121 Uiso 1 1 calc R . . 
H10C H 0.5465 0.3649 0.1566 0.121 Uiso 1 1 calc R . . 
C11 C 0.5385(2) 0.5551(2) 0.1934(2) 0.0502(8) Uani 1 1 d . . . 
H11A H 0.5168 0.5189 0.2443 0.075 Uiso 1 1 calc R . . 
H11B H 0.4929 0.5656 0.1490 0.075 Uiso 1 1 calc R . . 
H11C H 0.5605 0.6183 0.2139 0.075 Uiso 1 1 calc R . . 
C12 C 0.6487(2) 0.5585(3) 0.0799(2) 0.0643(11) Uani 1 1 d . . . 
H12A H 0.6764 0.6151 0.1079 0.096 Uiso 1 1 calc R . . 
H12B H 0.6047 0.5808 0.0376 0.096 Uiso 1 1 calc R . . 
H12C H 0.6905 0.5200 0.0481 0.096 Uiso 1 1 calc R . . 
Li1 Li 0.7489(3) 0.5838(2) 0.2789(2) 0.0339(9) Uani 1 1 d . . . 
Li2 Li 0.8419(3) 0.4402(3) 0.3521(3) 0.0298(10) Uani 1 1 d . A . 
Li3 Li 0.6759(3) 0.4319(3) 0.3542(3) 0.0308(10) Uani 1 1 d . A . 
O1 O 0.94070(12) 0.40263(13) 0.42681(14) 0.0361(5) Uani 1 1 d D . . 
C13 C 1.0059(2) 0.3385(2) 0.39988(19) 0.0449(7) Uani 1 1 d D A . 
H13A H 1.0544 0.3763 0.3782 0.054 Uiso 1 1 calc R . . 
H13B H 0.9850 0.2955 0.3510 0.054 Uiso 1 1 calc R . . 
C14 C 1.0323(2) 0.2783(2) 0.4802(2) 0.0485(8) Uani 1 1 d D . . 
H14A H 1.0936 0.2643 0.4806 0.058 Uiso 1 1 calc R A . 
H14B H 1.0008 0.2160 0.4821 0.058 Uiso 1 1 calc R . . 
C15 C 1.0096(2) 0.34411(19) 0.5569(2) 0.0394(7) Uani 1 1 d D A . 
H15A H 0.9999 0.3061 0.6119 0.047 Uiso 1 1 calc R . . 
H15B H 1.0542 0.3932 0.5691 0.047 Uiso 1 1 calc R . . 
C16 C 0.92983(19) 0.3912(2) 0.5227(2) 0.0396(7) Uani 1 1 d D A . 
H16A H 0.8805 0.3495 0.5346 0.048 Uiso 1 1 calc R . . 
H16B H 0.9216 0.4554 0.5514 0.048 Uiso 1 1 calc R . . 
O2 O 0.57998(13) 0.39828(16) 0.42759(15) 0.0446(5) Uani 1 1 d D . . 
C17 C 0.5887(2) 0.3784(3) 0.5223(2) 0.0506(9) Uani 1 1 d D A . 
H17A H 0.6088 0.4371 0.5550 0.061 Uiso 1 1 calc R . . 
H17B H 0.6291 0.3245 0.5336 0.061 Uiso 1 1 calc R . . 
C18 C 0.5022(2) 0.3504(2) 0.5508(2) 0.0494(8) Uani 1 1 d D . . 
H18A H 0.4683 0.4085 0.5657 0.059 Uiso 1 1 calc R A . 
H18B H 0.5047 0.3059 0.6029 0.059 Uiso 1 1 calc R . . 
C19 C 0.4670(2) 0.2995(2) 0.4687(3) 0.0598(10) Uani 1 1 d D A . 
H19A H 0.4882 0.2317 0.4647 0.072 Uiso 1 1 calc R . . 
H19B H 0.4046 0.2987 0.4678 0.072 Uiso 1 1 calc R . . 
C20 C 0.5003(2) 0.3620(3) 0.3951(2) 0.0516(8) Uani 1 1 d D A . 
H20A H 0.5075 0.3231 0.3402 0.062 Uiso 1 1 calc R . . 
H20B H 0.4612 0.4166 0.3816 0.062 Uiso 1 1 calc R . . 
O3 O 0.7423(10) 0.7274(14) 0.280(3) 0.0428(18) Uani 0.488(17) 1 d PDU A 1 
C21 C 0.8156(8) 0.7864(9) 0.2785(9) 0.0474(18) Uani 0.488(17) 1 d PDU A 1 
H21A H 0.8385 0.7868 0.2176 0.057 Uiso 0.488(17) 1 calc PR A 1 
H21B H 0.8592 0.7592 0.3199 0.057 Uiso 0.488(17) 1 calc PR A 1 
C22 C 0.7941(6) 0.8893(7) 0.3063(9) 0.0551(17) Uani 0.488(17) 1 d PDU A 1 
H22A H 0.8300 0.9108 0.3577 0.066 Uiso 0.488(17) 1 calc PR A 1 
H22B H 0.8008 0.9357 0.2562 0.066 Uiso 0.488(17) 1 calc PR A 1 
C23 C 0.7045(7) 0.8810(8) 0.3313(9) 0.066(2) Uani 0.488(17) 1 d PDU A 1 
H23A H 0.6995 0.8926 0.3962 0.079 Uiso 0.488(17) 1 calc PR A 1 
H23B H 0.6706 0.9311 0.2991 0.079 Uiso 0.488(17) 1 calc PR A 1 
C24 C 0.6724(7) 0.7856(9) 0.3092(9) 0.0526(19) Uani 0.488(17) 1 d PDU A 1 
H24A H 0.6286 0.7903 0.2611 0.063 Uiso 0.488(17) 1 calc PR A 1 
H24B H 0.6469 0.7555 0.3622 0.063 Uiso 0.488(17) 1 calc PR A 1 
O3' O 0.7433(9) 0.7288(12) 0.276(3) 0.0417(17) Uani 0.512(17) 1 d PDU A 2 
C21' C 0.8154(8) 0.7861(10) 0.3001(10) 0.0512(19) Uani 0.512(17) 1 d PDU A 2 
H21C H 0.8476 0.8026 0.2463 0.061 Uiso 0.512(17) 1 calc PR A 2 
H21D H 0.8530 0.7501 0.3424 0.061 Uiso 0.512(17) 1 calc PR A 2 
C22' C 0.7831(6) 0.8756(8) 0.3424(10) 0.0631(19) Uani 0.512(17) 1 d PDU A 2 
H22C H 0.8215 0.9313 0.3328 0.076 Uiso 0.512(17) 1 calc PR A 2 
H22D H 0.7765 0.8660 0.4074 0.076 Uiso 0.512(17) 1 calc PR A 2 
C23' C 0.6994(6) 0.8923(7) 0.2966(10) 0.0588(18) Uani 0.512(17) 1 d PDU A 2 
H23C H 0.7056 0.9293 0.2403 0.071 Uiso 0.512(17) 1 calc PR A 2 
H23D H 0.6605 0.9278 0.3357 0.071 Uiso 0.512(17) 1 calc PR A 2 
C24' C 0.6693(7) 0.7901(8) 0.2787(9) 0.0515(18) Uani 0.512(17) 1 d PDU A 2 
H24C H 0.6316 0.7684 0.3265 0.062 Uiso 0.512(17) 1 calc PR A 2 
H24D H 0.6378 0.7870 0.2209 0.062 Uiso 0.512(17) 1 calc PR A 2 
O4 O 0.7551(4) 0.5289(9) 0.4003(5) 0.0295(11) Uani 0.799(6) 1 d PDU A 1 
C31 C 0.7525(4) 0.5897(3) 0.4685(2) 0.0396(10) Uani 0.799(6) 1 d PDU A 1 
H31 H 0.7475 0.6569 0.4535 0.048 Uiso 0.799(6) 1 calc PR A 1 
C32 C 0.7558(3) 0.5697(3) 0.5541(2) 0.0535(11) Uani 0.799(6) 1 d PDU A 1 
H32A H 0.7608 0.5040 0.5736 0.064 Uiso 0.799(6) 1 calc PR A 1 
H32B H 0.7533 0.6209 0.5967 0.064 Uiso 0.799(6) 1 calc PR A 1 
O4' O 0.770(2) 0.530(4) 0.406(2) 0.032(3) Uani 0.201(6) 1 d PDU A 2 
C31' C 0.7604(16) 0.5599(10) 0.4906(11) 0.033(3) Uani 0.201(6) 1 d PDU A 2 
H31' H 0.7565 0.5116 0.5357 0.040 Uiso 0.201(6) 1 calc PR A 2 
C32' C 0.7565(11) 0.6510(9) 0.5149(9) 0.048(3) Uani 0.201(6) 1 d PDU A 2 
H32C H 0.7601 0.7013 0.4715 0.057 Uiso 0.201(6) 1 calc PR A 2 
H32D H 0.7499 0.6672 0.5760 0.057 Uiso 0.201(6) 1 calc PR A 2 

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 
S1 0.0296(3) 0.0232(2) 0.0209(2) 0.00014(18) 0.0000(3) 0.0000(3) 
N1 0.0310(13) 0.0251(10) 0.0302(12) -0.0010(9) 0.0051(9) -0.0027(9) 
C1 0.0392(15) 0.0332(13) 0.0227(13) 0.0018(11) 0.0055(12) -0.0018(13) 
C2 0.065(2) 0.094(3) 0.0302(17) 0.0157(17) 0.0085(17) -0.011(2) 
C3 0.0457(19) 0.0580(19) 0.055(2) -0.0085(16) 0.0149(17) -0.0166(16) 
C4 0.0482(19) 0.0450(16) 0.055(2) 0.0041(15) 0.0222(17) 0.0110(16) 
N2 0.0388(13) 0.0211(8) 0.0233(8) 0.0030(7) 0.0006(10) -0.0007(9) 
C5 0.0403(15) 0.0196(9) 0.0342(12) 0.0009(8) 0.0007(14) -0.0002(12) 
C6 0.087(3) 0.0295(14) 0.074(2) -0.0003(15) 0.043(2) 0.0026(17) 
C7 0.102(3) 0.0327(13) 0.0444(16) 0.0127(11) -0.0030(19) -0.0031(17) 
C8 0.051(2) 0.0380(16) 0.104(3) 0.0047(18) -0.018(2) -0.0159(16) 
N3 0.0249(11) 0.0306(11) 0.0277(11) -0.0032(9) -0.0062(9) 0.0018(9) 
C9 0.0367(15) 0.0314(13) 0.0378(16) 0.0002(12) -0.0145(13) 0.0047(13) 
C10 0.082(3) 0.051(2) 0.106(4) -0.024(2) -0.065(3) 0.014(2) 
C11 0.0369(17) 0.0583(19) 0.055(2) 0.0064(16) -0.0055(15) 0.0135(16) 
C12 0.055(2) 0.096(3) 0.0419(19) 0.029(2) -0.0026(17) 0.023(2) 
Li1 0.040(2) 0.0261(16) 0.035(2) 0.0028(14) -0.003(2) 0.003(2) 
Li2 0.024(2) 0.033(2) 0.033(2) -0.0010(19) -0.0027(17) 0.0044(18) 
Li3 0.027(2) 0.038(2) 0.028(2) -0.0022(19) 0.0057(17) -0.0015(19) 
O1 0.0375(10) 0.0387(10) 0.0319(11) -0.0001(9) -0.0040(9) 0.0070(9) 
C13 0.0551(19) 0.0505(17) 0.0289(15) -0.0035(13) -0.0015(14) 0.0108(15) 
C14 0.055(2) 0.0462(16) 0.0442(18) -0.0025(14) -0.0056(15) 0.0155(15) 
C15 0.0532(18) 0.0315(13) 0.0332(15) 0.0057(12) -0.0050(14) -0.0030(14) 
C16 0.0430(16) 0.0465(15) 0.0294(15) -0.0019(13) 0.0033(12) 0.0017(14) 
O2 0.0397(11) 0.0595(13) 0.0346(12) 0.0043(10) 0.0053(9) -0.0100(10) 
C17 0.057(2) 0.0545(18) 0.0411(19) 0.0035(16) 0.0064(16) -0.0064(17) 
C18 0.0478(18) 0.0494(18) 0.052(2) 0.0107(16) 0.0180(17) 0.0014(16) 
C19 0.0425(19) 0.0478(18) 0.090(3) 0.0003(18) 0.0125(19) -0.0131(16) 
C20 0.0393(17) 0.065(2) 0.050(2) -0.0034(16) 0.0062(16) -0.0010(16) 
O3 0.042(3) 0.031(3) 0.055(4) -0.003(3) -0.002(3) 0.004(2) 
C21 0.049(3) 0.040(3) 0.053(4) 0.005(3) 0.005(3) 0.000(2) 
C22 0.073(3) 0.041(3) 0.051(4) -0.007(3) 0.000(3) -0.008(3) 
C23 0.074(3) 0.056(3) 0.067(5) -0.026(4) 0.004(4) 0.017(3) 
C24 0.050(3) 0.046(3) 0.062(5) 0.004(4) 0.009(4) 0.011(2) 
O3' 0.044(3) 0.028(2) 0.054(4) -0.001(3) -0.001(3) 0.005(2) 
C21' 0.047(3) 0.046(3) 0.061(5) 0.002(3) -0.003(3) 0.002(2) 
C22' 0.066(3) 0.055(3) 0.068(4) -0.022(3) -0.003(3) -0.005(3) 
C23' 0.074(3) 0.038(2) 0.064(4) -0.006(3) -0.002(3) 0.023(2) 
C24' 0.048(3) 0.043(3) 0.063(4) 0.002(4) -0.006(4) 0.011(2) 
O4 0.028(3) 0.0350(14) 0.0254(15) -0.0074(13) -0.0006(17) 0.003(2) 
C31 0.046(2) 0.0394(19) 0.0330(19) -0.0093(14) 0.001(2) 0.000(2) 
C32 0.055(2) 0.073(2) 0.0321(17) -0.0156(16) 0.002(2) 0.008(2) 
O4' 0.036(6) 0.033(5) 0.026(4) -0.006(4) -0.008(5) -0.003(6) 
C31' 0.034(5) 0.038(4) 0.028(4) -0.006(4) -0.002(5) 0.000(5) 
C32' 0.053(7) 0.049(6) 0.041(6) -0.023(5) 0.000(7) -0.004(7) 

_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 
S1 N2 1.6618(18) . ? 
S1 N1 1.662(2) . ? 
S1 N3 1.667(2) . ? 
S1 Li3 2.646(4) . ? 
S1 Li2 2.655(5) . ? 
S1 Li1 2.669(4) . ? 
N1 C1 1.470(3) . ? 
N1 Li1 2.023(5) . ? 
N1 Li2 2.116(5) . ? 
C1 C3 1.519(4) . ? 
C1 C4 1.538(4) . ? 
C1 C2 1.549(4) . ? 
N2 C5 1.486(3) . ? 
N2 Li2 1.990(5) . ? 
N2 Li3 2.103(5) . ? 
C5 C6 1.502(4) . ? 
C5 C7 1.516(3) . ? 
C5 C8 1.527(5) . ? 
N3 C9 1.486(3) . ? 
N3 Li3 1.998(5) . ? 
N3 Li1 2.111(5) . ? 
C9 C12 1.507(4) . ? 
C9 C10 1.521(4) . ? 
C9 C11 1.537(4) . ? 
Li1 O4 1.968(11) . ? 
Li1 O3 1.971(19) . ? 
Li1 O3' 1.990(18) . ? 
Li1 O4' 2.06(4) . ? 
Li1 Li3 2.650(6) . ? 
Li1 Li2 2.678(6) . ? 
Li2 O4' 1.88(3) . ? 
Li2 O1 1.971(5) . ? 
Li2 O4 1.987(8) . ? 
Li2 Li3 2.637(6) . ? 
Li3 O4 1.944(10) . ? 
Li3 O2 1.954(5) . ? 
Li3 O4' 2.13(4) . ? 
O1 C13 1.423(3) . ? 
O1 C16 1.458(3) . ? 
C13 C14 1.510(4) . ? 
C14 C15 1.511(4) . ? 
C15 C16 1.499(4) . ? 
O2 C20 1.431(4) . ? 
O2 C17 1.447(4) . ? 
C17 C18 1.497(5) . ? 
C18 C19 1.508(5) . ? 
C19 C20 1.503(5) . ? 
O3 C21 1.416(12) . ? 
O3 C24 1.444(12) . ? 
C21 C22 1.513(10) . ? 
C22 C23 1.484(11) . ? 
C23 C24 1.439(10) . ? 
O3' C21' 1.426(12) . ? 
O3' C24' 1.445(12) . ? 
C21' C22' 1.478(10) . ? 
C22' C23' 1.496(11) . ? 
C23' C24' 1.502(9) . ? 
O4 C31 1.320(6) . ? 
C31 C32 1.312(5) . ? 
O4' C31' 1.342(17) . ? 
C31' C32' 1.303(14) . ? 

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 S1 N1 100.21(11) . . ? 
N2 S1 N3 100.50(11) . . ? 
N1 S1 N3 100.43(9) . . ? 
N2 S1 Li3 52.61(12) . . ? 
N1 S1 Li3 97.58(13) . . ? 
N3 S1 Li3 48.98(13) . . ? 
N2 S1 Li2 48.50(12) . . ? 
N1 S1 Li2 52.82(13) . . ? 
N3 S1 Li2 97.71(12) . . ? 
Li3 S1 Li2 59.68(13) . . ? 
N2 S1 Li1 97.79(10) . . ? 
N1 S1 Li1 49.21(13) . . ? 
N3 S1 Li1 52.27(14) . . ? 
Li3 S1 Li1 59.80(13) . . ? 
Li2 S1 Li1 60.40(13) . . ? 
C1 N1 S1 117.41(17) . . ? 
C1 N1 Li1 140.9(2) . . ? 
S1 N1 Li1 92.31(16) . . ? 
C1 N1 Li2 122.2(2) . . ? 
S1 N1 Li2 88.43(15) . . ? 
Li1 N1 Li2 80.61(17) . . ? 
N1 C1 C3 106.2(2) . . ? 
N1 C1 C4 113.5(2) . . ? 
C3 C1 C4 107.8(3) . . ? 
N1 C1 C2 113.1(3) . . ? 
C3 C1 C2 108.7(3) . . ? 
C4 C1 C2 107.4(3) . . ? 
C5 N2 S1 117.48(14) . . ? 
C5 N2 Li2 141.6(2) . . ? 
S1 N2 Li2 92.80(16) . . ? 
C5 N2 Li3 120.9(2) . . ? 
S1 N2 Li3 88.49(15) . . ? 
Li2 N2 Li3 80.17(17) . . ? 
N2 C5 C6 113.2(2) . . ? 
N2 C5 C7 105.25(18) . . ? 
C6 C5 C7 108.4(3) . . ? 
N2 C5 C8 112.5(2) . . ? 
C6 C5 C8 109.0(3) . . ? 
C7 C5 C8 108.2(3) . . ? 
C9 N3 S1 116.37(19) . . ? 
C9 N3 Li3 143.8(2) . . ? 
S1 N3 Li3 92.00(16) . . ? 
C9 N3 Li1 119.68(19) . . ? 
S1 N3 Li1 89.10(16) . . ? 
Li3 N3 Li1 80.25(18) . . ? 
N3 C9 C12 113.0(3) . . ? 
N3 C9 C10 112.1(2) . . ? 
C12 C9 C10 110.4(3) . . ? 
N3 C9 C11 104.6(2) . . ? 
C12 C9 C11 108.4(2) . . ? 
C10 C9 C11 107.9(3) . . ? 
O4 Li1 O3 112.1(15) . . ? 
O4 Li1 O3' 113.6(14) . . ? 
O3 Li1 O3' 2(3) . . ? 
O4 Li1 N1 98.8(3) . . ? 
O3 Li1 N1 131.6(9) . . ? 
O3' Li1 N1 130.3(9) . . ? 
O4 Li1 O4' 6.4(12) . . ? 
O3 Li1 O4' 111.0(18) . . ? 
O3' Li1 O4' 112.5(17) . . ? 
N1 Li1 O4' 95.5(9) . . ? 
O4 Li1 N3 94.9(3) . . ? 
O3 Li1 N3 133.3(9) . . ? 
O3' Li1 N3 133.0(8) . . ? 
N1 Li1 N3 76.42(14) . . ? 
O4' Li1 N3 99.5(12) . . ? 
O4 Li1 Li3 47.0(3) . . ? 
O3 Li1 Li3 139.2(10) . . ? 
O3' Li1 Li3 140.6(9) . . ? 
N1 Li1 Li3 88.99(16) . . ? 
O4' Li1 Li3 52.0(11) . . ? 
N3 Li1 Li3 47.99(15) . . ? 
O4 Li1 S1 93.1(3) . . ? 
O3 Li1 S1 154.8(14) . . ? 
O3' Li1 S1 153.3(13) . . ? 
N1 Li1 S1 38.47(9) . . ? 
O4' Li1 S1 94.0(11) . . ? 
N3 Li1 S1 38.63(9) . . ? 
Li3 Li1 S1 59.67(12) . . ? 
O4 Li1 Li2 47.7(3) . . ? 
O3 Li1 Li2 139.4(10) . . ? 
O3' Li1 Li2 140.0(9) . . ? 
N1 Li1 Li2 51.22(15) . . ? 
O4' Li1 Li2 44.3(9) . . ? 
N3 Li1 Li2 86.87(16) . . ? 
Li3 Li1 Li2 59.34(15) . . ? 
S1 Li1 Li2 59.53(12) . . ? 
O4' Li2 O1 114.3(10) . . ? 
O4' Li2 O4 6.5(11) . . ? 
O1 Li2 O4 120.1(3) . . ? 
O4' Li2 N2 105.0(11) . . ? 
O1 Li2 N2 122.4(2) . . ? 
O4 Li2 N2 98.8(3) . . ? 
O4' Li2 N1 98.3(14) . . ? 
O1 Li2 N1 132.6(2) . . ? 
O4 Li2 N1 95.1(3) . . ? 
N2 Li2 N1 76.72(17) . . ? 
O4' Li2 Li3 53.2(11) . . ? 
O1 Li2 Li3 139.6(3) . . ? 
O4 Li2 Li3 47.2(3) . . ? 
N2 Li2 Li3 51.79(16) . . ? 
N1 Li2 Li3 87.4(2) . . ? 
O4' Li2 S1 99.1(10) . . ? 
O1 Li2 S1 146.3(2) . . ? 
O4 Li2 S1 93.1(2) . . ? 
N2 Li2 S1 38.70(9) . . ? 
N1 Li2 S1 38.75(9) . . ? 
Li3 Li2 S1 60.00(15) . . ? 
O4' Li2 Li1 50.2(13) . . ? 
O1 Li2 Li1 147.8(2) . . ? 
O4 Li2 Li1 47.1(3) . . ? 
N2 Li2 Li1 89.76(19) . . ? 
N1 Li2 Li1 48.18(13) . . ? 
Li3 Li2 Li1 59.79(18) . . ? 
S1 Li2 Li1 60.07(13) . . ? 
O4 Li3 O2 117.8(3) . . ? 
O4 Li3 N3 99.4(4) . . ? 
O2 Li3 N3 125.6(3) . . ? 
O4 Li3 N2 96.5(3) . . ? 
O2 Li3 N2 130.5(2) . . ? 
N3 Li3 N2 77.18(17) . . ? 
O4 Li3 O4' 4.3(15) . . ? 
O2 Li3 O4' 119.2(8) . . ? 
N3 Li3 O4' 100.9(12) . . ? 
N2 Li3 O4' 92.8(9) . . ? 
O4 Li3 Li2 48.6(3) . . ? 
O2 Li3 Li2 144.0(3) . . ? 
N3 Li3 Li2 90.4(2) . . ? 
N2 Li3 Li2 48.04(15) . . ? 
O4' Li3 Li2 44.8(9) . . ? 
O4 Li3 S1 94.4(3) . . ? 
O2 Li3 S1 147.7(2) . . ? 
N3 Li3 S1 39.02(10) . . ? 
N2 Li3 S1 38.89(9) . . ? 
O4' Li3 S1 93.1(8) . . ? 
Li2 Li3 S1 60.32(15) . . ? 
O4 Li3 Li1 47.7(3) . . ? 
O2 Li3 Li1 141.3(3) . . ? 
N3 Li3 Li1 51.76(15) . . ? 
N2 Li3 Li1 88.18(19) . . ? 
O4' Li3 Li1 49.7(12) . . ? 
Li2 Li3 Li1 60.87(18) . . ? 
S1 Li3 Li1 60.54(13) . . ? 
C13 O1 C16 108.5(2) . . ? 
C13 O1 Li2 125.0(2) . . ? 
C16 O1 Li2 118.4(2) . . ? 
O1 C13 C14 107.5(2) . . ? 
C13 C14 C15 102.2(2) . . ? 
C16 C15 C14 102.3(2) . . ? 
O1 C16 C15 105.2(2) . . ? 
C20 O2 C17 109.2(2) . . ? 
C20 O2 Li3 125.7(2) . . ? 
C17 O2 Li3 122.6(2) . . ? 
O2 C17 C18 105.2(3) . . ? 
C17 C18 C19 102.0(3) . . ? 
C20 C19 C18 101.8(3) . . ? 
O2 C20 C19 105.8(3) . . ? 
C21 O3 C24 109.0(9) . . ? 
C21 O3 Li1 121.7(11) . . ? 
C24 O3 Li1 126.6(16) . . ? 
O3 C21 C22 109.8(9) . . ? 
C23 C22 C21 102.8(8) . . ? 
C24 C23 C22 110.3(7) . . ? 
C23 C24 O3 107.6(9) . . ? 
C21' O3' C24' 108.7(9) . . ? 
C21' O3' Li1 120.7(15) . . ? 
C24' O3' Li1 128.1(10) . . ? 
O3' C21' C22' 106.2(9) . . ? 
C21' C22' C23' 104.2(8) . . ? 
C22' C23' C24' 102.3(7) . . ? 
O3' C24' C23' 107.0(8) . . ? 
C31 O4 Li3 132.4(6) . . ? 
C31 O4 Li1 118.1(8) . . ? 
Li3 O4 Li1 85.3(3) . . ? 
C31 O4 Li2 134.7(5) . . ? 
Li3 O4 Li2 84.2(4) . . ? 
Li1 O4 Li2 85.2(3) . . ? 
C32 C31 O4 128.6(7) . . ? 
C31' O4' Li2 134(3) . . ? 
C31' O4' Li1 138(3) . . ? 
Li2 O4' Li1 85.5(10) . . ? 
C31' O4' Li3 117(3) . . ? 
Li2 O4' Li3 82.0(12) . . ? 
Li1 O4' Li3 78.3(10) . . ? 
C32' C31' O4' 125(3) . . ? 

_diffrn_measured_fraction_theta_max    0.775 
_diffrn_reflns_theta_full              26.50 
_diffrn_measured_fraction_theta_full   0.775 
_refine_diff_density_max    0.539 
_refine_diff_density_min   -0.445 
_refine_diff_density_rms    0.087 



data_comp1b                        165030
_database_code_CSD
_ccdc_compound_id                  '1'

_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
'C26 H54 Li3 N3 O4 S' 
_chemical_formula_weight          525.60 

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' 
'S'  'S'   0.1246   0.1234 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 

_symmetry_cell_setting            monoclin 
_symmetry_space_group_name_H-M    P2(1)/n 

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

_cell_length_a                    10.035(2) 
_cell_length_b                    23.311(5) 
_cell_length_c                    14.696(3) 
_cell_angle_alpha                 90.000(10) 
_cell_angle_beta                  101.55(3) 
_cell_angle_gamma                 90.000(10) 
_cell_volume                      3368.3(12) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     173(2) 
_cell_measurement_reflns_used     5000 
_cell_measurement_theta_min       2.5 
_cell_measurement_theta_max       25.00 

_exptl_crystal_description        block 
_exptl_crystal_colour             colorless 
_exptl_crystal_size_max           0.40 
_exptl_crystal_size_mid           0.30 
_exptl_crystal_size_min           0.30 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.036 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1152 
_exptl_absorpt_coefficient_mu     0.126 
_exptl_absorpt_correction_type    ? 
_exptl_absorpt_correction_T_min   0.9514 
_exptl_absorpt_correction_T_max   0.9632 
_exptl_absorpt_process_details    ? 

_exptl_special_details 
; 
? 
; 

_diffrn_ambient_temperature       173(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   'STOE IPDS' 
_diffrn_measurement_method        'phi-scans' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             22142 
_diffrn_reflns_av_R_equivalents   0.0558 
_diffrn_reflns_av_sigmaI/netI     0.0401 
_diffrn_reflns_limit_h_min        -11 
_diffrn_reflns_limit_h_max        11 
_diffrn_reflns_limit_k_min        0 
_diffrn_reflns_limit_k_max        27 
_diffrn_reflns_limit_l_min        0 
_diffrn_reflns_limit_l_max        17 
_diffrn_reflns_theta_min          2.43 
_diffrn_reflns_theta_max          24.71 
_reflns_number_total              5718 
_reflns_number_gt                 3360 
_reflns_threshold_expression      >2sigma(I) 

_computing_data_collection        'STOE EXPOSE' 
_computing_cell_refinement        'STOE CELL' 
_computing_data_reduction         'STOE INTEGRATE' 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     'XP' 
_computing_publication_material   'XP' 

_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^)+(0.1100P)^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      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          5718 
_refine_ls_number_parameters      520 
_refine_ls_number_restraints      718 
_refine_ls_R_factor_all           0.1185 
_refine_ls_R_factor_gt            0.0747 
_refine_ls_wR_factor_ref          0.2173 
_refine_ls_wR_factor_gt           0.1949 
_refine_ls_goodness_of_fit_ref    1.203 
_refine_ls_restrained_S_all       1.228 
_refine_ls_shift/su_max           5.252 
_refine_ls_shift/su_mean          0.247 

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 
S1 S 0.74933(8) 0.35831(4) 0.84461(6) 0.0570(3) Uani 1 1 d . A . 
N1 N 0.6906(3) 0.31115(13) 0.7628(2) 0.0608(8) Uani 1 1 d . A . 
C1 C 0.5905(4) 0.26834(18) 0.7819(3) 0.0701(10) Uani 1 1 d . . . 
C10 C 0.4647(4) 0.2951(2) 0.8089(4) 0.1025(16) Uani 1 1 d . . . 
H10A H 0.4920 0.3165 0.8670 0.154 Uiso 1 1 calc R . . 
H10B H 0.4009 0.2647 0.8175 0.154 Uiso 1 1 calc R . . 
H10C H 0.4207 0.3211 0.7596 0.154 Uiso 1 1 calc R . . 
C11 C 0.5474(5) 0.2351(2) 0.6915(4) 0.1012(16) Uani 1 1 d . . . 
H11A H 0.5032 0.2612 0.6424 0.152 Uiso 1 1 calc R . . 
H11B H 0.4837 0.2047 0.7001 0.152 Uiso 1 1 calc R . . 
H11C H 0.6278 0.2180 0.6738 0.152 Uiso 1 1 calc R . . 
C12 C 0.6552(6) 0.2264(2) 0.8583(5) 0.1183(19) Uani 1 1 d . . . 
H12A H 0.7358 0.2089 0.8416 0.177 Uiso 1 1 calc R . . 
H12B H 0.5894 0.1964 0.8650 0.177 Uiso 1 1 calc R . . 
H12C H 0.6819 0.2471 0.9172 0.177 Uiso 1 1 calc R . . 
N2 N 0.6830(3) 0.41795(13) 0.7942(2) 0.0617(8) Uani 1 1 d . . . 
C2 C 0.6339(4) 0.46139(19) 0.8536(3) 0.0750(11) Uani 1 1 d . . . 
C20 C 0.7422(5) 0.4796(2) 0.9371(4) 0.1075(17) Uani 1 1 d . . . 
H20A H 0.7602 0.4478 0.9816 0.161 Uiso 1 1 calc R . . 
H20B H 0.7097 0.5129 0.9670 0.161 Uiso 1 1 calc R . . 
H20C H 0.8261 0.4896 0.9163 0.161 Uiso 1 1 calc R . . 
C21 C 0.5074(5) 0.4407(2) 0.8880(4) 0.1078(17) Uani 1 1 d . . . 
H21A H 0.4408 0.4255 0.8355 0.162 Uiso 1 1 calc R . . 
H21B H 0.4673 0.4729 0.9158 0.162 Uiso 1 1 calc R . . 
H21C H 0.5334 0.4105 0.9345 0.162 Uiso 1 1 calc R . . 
C22 C 0.5944(6) 0.5130(2) 0.7907(4) 0.1080(17) Uani 1 1 d . . . 
H22A H 0.6755 0.5285 0.7719 0.162 Uiso 1 1 calc R . . 
H22B H 0.5539 0.5424 0.8242 0.162 Uiso 1 1 calc R . . 
H22C H 0.5282 0.5012 0.7354 0.162 Uiso 1 1 calc R . . 
N3 N 0.9083(3) 0.36552(15) 0.8306(2) 0.0661(8) Uani 1 1 d . A . 
C3 C 1.0181(4) 0.3455(2) 0.9061(3) 0.0777(12) Uani 1 1 d . . . 
C30 C 1.0111(6) 0.2816(2) 0.9212(4) 0.116(2) Uani 1 1 d . . . 
H30A H 0.9344 0.2729 0.9510 0.174 Uiso 1 1 calc R . . 
H30B H 1.0958 0.2685 0.9612 0.174 Uiso 1 1 calc R . . 
H30C H 0.9985 0.2618 0.8612 0.174 Uiso 1 1 calc R . . 
C31 C 1.1496(4) 0.3614(3) 0.8727(4) 0.138(3) Uani 1 1 d . . . 
H31A H 1.1500 0.3425 0.8132 0.207 Uiso 1 1 calc R . . 
H31B H 1.2286 0.3487 0.9188 0.207 Uiso 1 1 calc R . . 
H31C H 1.1536 0.4031 0.8649 0.207 Uiso 1 1 calc R . . 
C32 C 1.0192(5) 0.3755(2) 0.9972(3) 0.0938(14) Uani 1 1 d . . . 
H32A H 1.0174 0.4171 0.9875 0.141 Uiso 1 1 calc R . . 
H32B H 1.1018 0.3650 1.0419 0.141 Uiso 1 1 calc R . . 
H32C H 0.9391 0.3639 1.0214 0.141 Uiso 1 1 calc R . . 
Li1 Li 0.8578(6) 0.3184(3) 0.7056(4) 0.0671(16) Uani 1 1 d . . . 
Li2 Li 0.8593(6) 0.4310(3) 0.7406(4) 0.0714(17) Uani 1 1 d . A . 
Li3 Li 0.6316(6) 0.3794(3) 0.6685(4) 0.0688(16) Uani 1 1 d . A . 
O1 O 0.4670(15) 0.3946(12) 0.5725(10) 0.108(2) Uani 0.459(9) 1 d PDU A 1 
C11T C 0.3280(12) 0.3802(7) 0.5747(10) 0.124(3) Uani 0.459(9) 1 d PDU A 1 
H11D H 0.3123 0.3779 0.6390 0.148 Uiso 0.459(9) 1 calc PR A 1 
H11E H 0.2995 0.3438 0.5417 0.148 Uiso 0.459(9) 1 calc PR A 1 
C12T C 0.2556(15) 0.4334(7) 0.5214(12) 0.136(3) Uani 0.459(9) 1 d PDU A 1 
H12D H 0.1584 0.4253 0.4959 0.163 Uiso 0.459(9) 1 calc PR A 1 
H12E H 0.2628 0.4675 0.5622 0.163 Uiso 0.459(9) 1 calc PR A 1 
C13T C 0.3304(14) 0.4413(8) 0.4485(11) 0.136(3) Uani 0.459(9) 1 d PDU A 1 
H13A H 0.3487 0.4826 0.4410 0.163 Uiso 0.459(9) 1 calc PR A 1 
H13B H 0.2769 0.4267 0.3890 0.163 Uiso 0.459(9) 1 calc PR A 1 
C14T C 0.4601(12) 0.4094(8) 0.4736(9) 0.124(2) Uani 0.459(9) 1 d PDU A 1 
H14A H 0.4588 0.3744 0.4352 0.149 Uiso 0.459(9) 1 calc PR A 1 
H14B H 0.5381 0.4336 0.4661 0.149 Uiso 0.459(9) 1 calc PR A 1 
O1' O 0.4662(12) 0.3931(10) 0.5792(8) 0.107(2) Uani 0.541(9) 1 d PDU A 2 
C11B C 0.3495(10) 0.4227(7) 0.5927(7) 0.130(2) Uani 0.541(9) 1 d PDU A 2 
H11F H 0.3668 0.4645 0.5988 0.156 Uiso 0.541(9) 1 calc PR A 2 
H11G H 0.3191 0.4088 0.6489 0.156 Uiso 0.541(9) 1 calc PR A 2 
C12B C 0.2394(11) 0.4085(7) 0.5008(8) 0.134(3) Uani 0.541(9) 1 d PDU A 2 
H12F H 0.1953 0.3708 0.5050 0.161 Uiso 0.541(9) 1 calc PR A 2 
H12G H 0.1690 0.4387 0.4866 0.161 Uiso 0.541(9) 1 calc PR A 2 
C13B C 0.3303(12) 0.4077(6) 0.4323(8) 0.126(3) Uani 0.541(9) 1 d PDU A 2 
H13C H 0.2864 0.3908 0.3719 0.151 Uiso 0.541(9) 1 calc PR A 2 
H13D H 0.3681 0.4459 0.4228 0.151 Uiso 0.541(9) 1 calc PR A 2 
C14B C 0.4314(12) 0.3690(6) 0.4883(8) 0.128(3) Uani 0.541(9) 1 d PDU A 2 
H14C H 0.3924 0.3301 0.4910 0.154 Uiso 0.541(9) 1 calc PR A 2 
H14D H 0.5132 0.3659 0.4604 0.154 Uiso 0.541(9) 1 calc PR A 2 
O2 O 0.9608(4) 0.50156(18) 0.7286(3) 0.0754(12) Uani 0.784(5) 1 d PDU A 1 
C21T C 0.9934(6) 0.5465(3) 0.7938(5) 0.0946(16) Uani 0.784(5) 1 d PDU A 1 
H21D H 1.0050 0.5312 0.8578 0.114 Uiso 0.784(5) 1 calc PR A 1 
H21E H 0.9195 0.5753 0.7846 0.114 Uiso 0.784(5) 1 calc PR A 1 
C22T C 1.1228(7) 0.5734(3) 0.7797(6) 0.0984(18) Uani 0.784(5) 1 d PDU A 1 
H22D H 1.1043 0.6088 0.7420 0.118 Uiso 0.784(5) 1 calc PR A 1 
H22E H 1.1824 0.5831 0.8399 0.118 Uiso 0.784(5) 1 calc PR A 1 
C23T C 1.1860(6) 0.5291(3) 0.7302(6) 0.0996(17) Uani 0.784(5) 1 d PDU A 1 
H23A H 1.2462 0.5038 0.7744 0.120 Uiso 0.784(5) 1 calc PR A 1 
H23B H 1.2395 0.5469 0.6878 0.120 Uiso 0.784(5) 1 calc PR A 1 
C24T C 1.0681(6) 0.4968(3) 0.6773(5) 0.0954(16) Uani 0.784(5) 1 d PDU A 1 
H24A H 1.0390 0.5132 0.6144 0.114 Uiso 0.784(5) 1 calc PR A 1 
H24B H 1.0927 0.4560 0.6713 0.114 Uiso 0.784(5) 1 calc PR A 1 
O2' O 1.0089(16) 0.4848(7) 0.7467(14) 0.089(3) Uani 0.216(5) 1 d PDU A 2 
C21B C 1.1340(18) 0.4890(8) 0.8086(17) 0.103(3) Uani 0.216(5) 1 d PDU A 2 
H21F H 1.1941 0.4567 0.7995 0.124 Uiso 0.216(5) 1 calc PR A 2 
H21G H 1.1208 0.4882 0.8736 0.124 Uiso 0.216(5) 1 calc PR A 2 
C22B C 1.1944(19) 0.5448(9) 0.788(2) 0.099(3) Uani 0.216(5) 1 d PDU A 2 
H22F H 1.2506 0.5615 0.8448 0.119 Uiso 0.216(5) 1 calc PR A 2 
H22G H 1.2515 0.5398 0.7408 0.119 Uiso 0.216(5) 1 calc PR A 2 
C23B C 1.076(2) 0.5815(8) 0.752(2) 0.098(3) Uani 0.216(5) 1 d PDU A 2 
H23C H 1.0533 0.6059 0.8020 0.118 Uiso 0.216(5) 1 calc PR A 2 
H23D H 1.0935 0.6065 0.7013 0.118 Uiso 0.216(5) 1 calc PR A 2 
C24B C 0.9673(18) 0.5422(9) 0.718(2) 0.098(3) Uani 0.216(5) 1 d PDU A 2 
H24C H 0.9429 0.5443 0.6497 0.117 Uiso 0.216(5) 1 calc PR A 2 
H24D H 0.8860 0.5528 0.7433 0.117 Uiso 0.216(5) 1 calc PR A 2 
O3 O 0.953(2) 0.2544(6) 0.661(2) 0.0965(18) Uani 0.590(13) 1 d PDU B 1 
C31T C 0.9388(12) 0.1950(5) 0.6773(12) 0.107(2) Uani 0.590(13) 1 d PDU B 1 
H31D H 0.8670 0.1779 0.6288 0.128 Uiso 0.590(13) 1 calc PR B 1 
H31E H 0.9158 0.1883 0.7388 0.128 Uiso 0.590(13) 1 calc PR B 1 
C32T C 1.0748(12) 0.1703(5) 0.6734(12) 0.117(2) Uani 0.590(13) 1 d PDU B 1 
H32D H 1.0657 0.1307 0.6483 0.140 Uiso 0.590(13) 1 calc PR B 1 
H32E H 1.1344 0.1696 0.7358 0.140 Uiso 0.590(13) 1 calc PR B 1 
C33T C 1.1316(13) 0.2103(5) 0.6087(12) 0.114(2) Uani 0.590(13) 1 d PDU B 1 
H33A H 1.2301 0.2167 0.6320 0.137 Uiso 0.590(13) 1 calc PR B 1 
H33B H 1.1185 0.1936 0.5456 0.137 Uiso 0.590(13) 1 calc PR B 1 
C34T C 1.0577(13) 0.2637(5) 0.6069(11) 0.109(2) Uani 0.590(13) 1 d PDU B 1 
H34A H 1.0158 0.2742 0.5423 0.131 Uiso 0.590(13) 1 calc PR B 1 
H34B H 1.1196 0.2950 0.6344 0.131 Uiso 0.590(13) 1 calc PR B 1 
O3' O 0.965(3) 0.2572(8) 0.665(3) 0.099(2) Uani 0.410(13) 1 d PDU B 2 
C31B C 0.9144(17) 0.2010(8) 0.6464(17) 0.108(3) Uani 0.410(13) 1 d PDU B 2 
H31F H 0.8283 0.2017 0.5997 0.129 Uiso 0.410(13) 1 calc PR B 2 
H31G H 0.8966 0.1832 0.7040 0.129 Uiso 0.410(13) 1 calc PR B 2 
C32B C 1.0207(17) 0.1676(6) 0.6104(18) 0.113(3) Uani 0.410(13) 1 d PDU B 2 
H32F H 1.0332 0.1292 0.6395 0.136 Uiso 0.410(13) 1 calc PR B 2 
H32G H 0.9949 0.1630 0.5421 0.136 Uiso 0.410(13) 1 calc PR B 2 
C33B C 1.1464(17) 0.2023(8) 0.6361(19) 0.116(3) Uani 0.410(13) 1 d PDU B 2 
H33C H 1.2017 0.1888 0.6957 0.140 Uiso 0.410(13) 1 calc PR B 2 
H33D H 1.2018 0.1994 0.5875 0.140 Uiso 0.410(13) 1 calc PR B 2 
C34B C 1.1022(17) 0.2608(7) 0.6444(16) 0.107(2) Uani 0.410(13) 1 d PDU B 2 
H34C H 1.1005 0.2821 0.5859 0.129 Uiso 0.410(13) 1 calc PR B 2 
H34D H 1.1644 0.2808 0.6954 0.129 Uiso 0.410(13) 1 calc PR B 2 
O4 O 0.8050(2) 0.38599(11) 0.62728(16) 0.0668(7) Uani 1 1 d DU A . 
C40A C 0.8275(10) 0.3920(6) 0.5400(4) 0.075(2) Uani 0.793(4) 1 d PDU A 1 
H40A H 0.8629 0.4277 0.5242 0.090 Uiso 0.793(4) 1 calc PR A 1 
C41A C 0.8039(7) 0.3519(3) 0.4750(4) 0.0955(18) Uani 0.793(4) 1 d PDU A 1 
H41A H 0.7685 0.3157 0.4882 0.115 Uiso 0.793(4) 1 calc PR A 1 
H41B H 0.8223 0.3593 0.4151 0.115 Uiso 0.793(4) 1 calc PR A 1 
C40B C 0.863(4) 0.392(4) 0.552(3) 0.073(3) Uani 0.100(7) 1 d PDU A 2 
H40B H 0.8011 0.3946 0.4938 0.088 Uiso 0.100(7) 1 calc PR A 2 
C41B C 0.993(4) 0.3942(17) 0.548(3) 0.073(6) Uani 0.100(7) 1 d PDU A 2 
H41C H 1.0603 0.3917 0.6030 0.087 Uiso 0.100(7) 1 calc PR A 2 
H41D H 1.0190 0.3984 0.4893 0.087 Uiso 0.100(7) 1 calc PR A 2 
C40C C 0.801(9) 0.390(2) 0.5346(19) 0.073(3) Uani 0.106(7) 1 d PDU A 3 
H40C H 0.8174 0.3595 0.4960 0.088 Uiso 0.106(7) 1 calc PR A 3 
C41C C 0.773(4) 0.4435(17) 0.505(3) 0.076(6) Uani 0.106(7) 1 d PDU A 3 
H41E H 0.7580 0.4723 0.5480 0.091 Uiso 0.106(7) 1 calc PR A 3 
H41F H 0.7670 0.4528 0.4418 0.091 Uiso 0.106(7) 1 calc PR A 3 

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 
S1 0.0443(4) 0.0789(6) 0.0513(5) -0.0048(5) 0.0180(3) -0.0024(4) 
N1 0.0563(16) 0.0700(18) 0.0600(18) -0.0070(15) 0.0211(13) -0.0115(14) 
C1 0.058(2) 0.080(3) 0.077(3) -0.001(2) 0.0226(18) -0.0109(18) 
C10 0.060(2) 0.123(4) 0.134(4) -0.020(3) 0.042(3) -0.020(2) 
C11 0.091(3) 0.101(3) 0.117(4) -0.031(3) 0.034(3) -0.036(3) 
C12 0.110(4) 0.106(4) 0.146(5) 0.035(4) 0.041(4) -0.019(3) 
N2 0.0576(16) 0.0720(19) 0.0586(17) -0.0046(15) 0.0196(13) 0.0059(14) 
C2 0.068(2) 0.084(3) 0.078(3) -0.021(2) 0.027(2) 0.004(2) 
C20 0.111(4) 0.114(4) 0.101(4) -0.046(3) 0.029(3) -0.001(3) 
C21 0.083(3) 0.124(4) 0.132(4) -0.029(3) 0.060(3) 0.004(3) 
C22 0.108(4) 0.088(3) 0.134(5) -0.012(3) 0.041(3) 0.026(3) 
N3 0.0419(14) 0.103(2) 0.0553(17) 0.0001(16) 0.0146(12) -0.0014(14) 
C3 0.052(2) 0.112(4) 0.067(2) -0.005(2) 0.0084(17) 0.007(2) 
C30 0.110(4) 0.117(4) 0.102(4) -0.014(3) -0.024(3) 0.041(3) 
C31 0.041(2) 0.264(8) 0.108(4) 0.014(5) 0.014(2) 0.007(3) 
C32 0.083(3) 0.121(4) 0.069(3) -0.007(3) -0.006(2) -0.002(3) 
Li1 0.060(3) 0.080(4) 0.067(4) -0.006(3) 0.026(3) 0.003(3) 
Li2 0.074(4) 0.087(4) 0.057(4) -0.008(3) 0.021(3) -0.020(3) 
Li3 0.049(3) 0.091(4) 0.065(4) -0.005(3) 0.009(3) 0.003(3) 
O1 0.075(3) 0.154(5) 0.086(4) -0.010(4) -0.005(3) 0.016(3) 
C11T 0.083(4) 0.169(6) 0.112(4) 0.005(4) 0.002(4) 0.009(4) 
C12T 0.098(4) 0.182(7) 0.119(5) -0.005(5) -0.002(4) 0.036(5) 
C13T 0.105(5) 0.179(7) 0.112(5) 0.020(5) -0.003(4) 0.023(5) 
C14T 0.098(4) 0.168(6) 0.101(4) 0.008(5) 0.007(3) 0.016(5) 
O1' 0.074(3) 0.152(5) 0.087(3) -0.007(3) 0.001(3) 0.017(3) 
C11B 0.094(4) 0.175(6) 0.110(4) -0.020(4) -0.005(3) 0.040(4) 
C12B 0.096(4) 0.179(6) 0.115(5) -0.004(5) -0.010(3) 0.016(5) 
C13B 0.109(4) 0.161(7) 0.095(4) 0.004(5) -0.012(3) -0.003(5) 
C14B 0.111(4) 0.158(6) 0.103(4) -0.025(4) -0.011(4) 0.020(4) 
O2 0.065(2) 0.072(3) 0.097(3) -0.015(2) 0.036(2) -0.0111(17) 
C21T 0.083(3) 0.102(3) 0.108(4) -0.031(3) 0.040(3) -0.023(3) 
C22T 0.073(4) 0.110(4) 0.115(5) -0.020(3) 0.026(3) -0.022(3) 
C23T 0.067(3) 0.109(4) 0.127(4) -0.005(3) 0.031(3) -0.007(3) 
C24T 0.078(3) 0.108(4) 0.112(4) -0.020(3) 0.048(3) -0.015(3) 
O2' 0.070(5) 0.098(4) 0.106(5) -0.013(5) 0.033(4) -0.019(4) 
C21B 0.077(5) 0.105(5) 0.125(7) -0.005(6) 0.016(5) -0.018(5) 
C22B 0.075(5) 0.101(6) 0.121(6) -0.015(6) 0.020(5) -0.019(4) 
C23B 0.082(5) 0.099(4) 0.118(6) -0.015(5) 0.030(5) -0.014(4) 
C24B 0.078(4) 0.104(5) 0.113(5) -0.013(5) 0.023(5) -0.010(4) 
O3 0.089(4) 0.086(3) 0.128(4) -0.012(3) 0.056(3) 0.013(3) 
C31T 0.096(4) 0.091(4) 0.143(5) 0.000(4) 0.045(4) 0.009(3) 
C32T 0.095(4) 0.100(4) 0.159(6) 0.004(4) 0.036(4) 0.022(3) 
C33T 0.093(4) 0.114(4) 0.146(6) -0.002(4) 0.048(4) 0.024(3) 
C34T 0.096(5) 0.109(4) 0.138(5) 0.005(4) 0.062(4) 0.020(3) 
O3' 0.088(4) 0.092(4) 0.132(5) -0.006(4) 0.056(4) 0.010(3) 
C31B 0.093(4) 0.096(5) 0.143(6) -0.006(5) 0.045(5) 0.005(4) 
C32B 0.105(5) 0.097(4) 0.146(6) -0.007(5) 0.046(5) 0.016(4) 
C33B 0.092(4) 0.113(4) 0.153(6) -0.001(5) 0.044(5) 0.023(4) 
C34B 0.085(5) 0.108(4) 0.141(6) -0.007(5) 0.051(4) 0.009(4) 
O4 0.0688(14) 0.0845(17) 0.0518(13) -0.0065(12) 0.0233(11) -0.0104(12) 
C40A 0.082(5) 0.091(3) 0.055(2) 0.003(2) 0.021(3) -0.013(4) 
C41A 0.121(4) 0.120(4) 0.051(3) -0.013(3) 0.028(3) 0.007(4) 
C40B 0.083(6) 0.091(6) 0.050(5) -0.001(6) 0.024(5) -0.009(6) 
C41B 0.089(9) 0.089(14) 0.049(12) 0.003(12) 0.036(8) -0.016(12) 
C40C 0.081(7) 0.090(6) 0.053(4) 0.000(6) 0.024(6) -0.010(6) 
C41C 0.091(12) 0.087(9) 0.049(9) -0.005(7) 0.017(10) -0.006(11) 

_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 
S1 N1 1.649(3) . ? 
S1 N2 1.652(3) . ? 
S1 N3 1.657(3) . ? 
S1 Li2 2.665(6) . ? 
S1 Li3 2.667(6) . ? 
S1 Li1 2.668(6) . ? 
N1 C1 1.482(5) . ? 
N1 Li1 2.029(6) . ? 
N1 Li3 2.116(7) . ? 
C1 C11 1.524(6) . ? 
C1 C10 1.529(6) . ? 
C1 C12 1.532(7) . ? 
N2 C2 1.484(5) . ? 
N2 Li3 2.025(7) . ? 
N2 Li2 2.098(7) . ? 
C2 C22 1.520(7) . ? 
C2 C20 1.527(6) . ? 
C2 C21 1.535(6) . ? 
N3 C3 1.474(5) . ? 
N3 Li2 2.015(8) . ? 
N3 Li1 2.114(7) . ? 
C3 C32 1.509(6) . ? 
C3 C30 1.511(7) . ? 
C3 C31 1.541(6) . ? 
Li1 O3 1.953(13) . ? 
Li1 O3' 1.954(18) . ? 
Li1 O4 1.961(7) . ? 
Li1 Li3 2.642(8) . ? 
Li1 Li2 2.675(10) . ? 
Li2 O2' 1.944(16) . ? 
Li2 O4 1.952(7) . ? 
Li2 O2 1.961(8) . ? 
Li2 Li3 2.612(9) . ? 
Li3 O1' 1.926(12) . ? 
Li3 O4 1.959(6) . ? 
Li3 O1 1.978(14) . ? 
O1 C11T 1.441(15) . ? 
O1 C14T 1.482(14) . ? 
C11T C12T 1.565(13) . ? 
C12T C13T 1.439(13) . ? 
C13T C14T 1.480(13) . ? 
O1' C11B 1.408(13) . ? 
O1' C14B 1.427(14) . ? 
C11B C12B 1.599(12) . ? 
C12B C13B 1.488(12) . ? 
C13B C14B 1.479(12) . ? 
O2 C21T 1.413(7) . ? 
O2 C24T 1.437(6) . ? 
C21T C22T 1.494(8) . ? 
C22T C23T 1.477(9) . ? 
C23T C24T 1.484(8) . ? 
O2' C21B 1.399(15) . ? 
O2' C24B 1.439(15) . ? 
C21B C22B 1.491(15) . ? 
C22B C23B 1.476(15) . ? 
C23B C24B 1.431(15) . ? 
O3 C31T 1.415(12) . ? 
O3 C34T 1.457(13) . ? 
C31T C32T 1.493(11) . ? 
C32T C33T 1.521(12) . ? 
C33T C34T 1.447(10) . ? 
O3' C31B 1.413(16) . ? 
O3' C34B 1.464(13) . ? 
C31B C32B 1.500(13) . ? 
C32B C33B 1.482(15) . ? 
C33B C34B 1.448(13) . ? 
O4 C40A 1.354(6) . ? 
O4 C40B 1.359(19) . ? 
O4 C40C 1.360(19) . ? 
C40A C41A 1.324(13) . ? 
C40B C41B 1.32(2) . ? 
C40C C41C 1.32(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 
N1 S1 N2 100.43(16) . . ? 
N1 S1 N3 100.95(15) . . ? 
N2 S1 N3 99.81(16) . . ? 
N1 S1 Li2 97.73(17) . . ? 
N2 S1 Li2 51.93(18) . . ? 
N3 S1 Li2 49.07(19) . . ? 
N1 S1 Li3 52.49(18) . . ? 
N2 S1 Li3 49.36(18) . . ? 
N3 S1 Li3 96.40(17) . . ? 
Li2 S1 Li3 58.67(19) . . ? 
N1 S1 Li1 49.46(17) . . ? 
N2 S1 Li1 98.02(18) . . ? 
N3 S1 Li1 52.41(17) . . ? 
Li2 S1 Li1 60.2(2) . . ? 
Li3 S1 Li1 59.37(19) . . ? 
C1 N1 S1 117.9(2) . . ? 
C1 N1 Li1 141.5(3) . . ? 
S1 N1 Li1 92.4(2) . . ? 
C1 N1 Li3 121.3(3) . . ? 
S1 N1 Li3 89.3(2) . . ? 
Li1 N1 Li3 79.2(3) . . ? 
N1 C1 C11 105.2(3) . . ? 
N1 C1 C10 113.6(4) . . ? 
C11 C1 C10 109.2(4) . . ? 
N1 C1 C12 111.4(3) . . ? 
C11 C1 C12 108.6(4) . . ? 
C10 C1 C12 108.7(4) . . ? 
C2 N2 S1 117.5(3) . . ? 
C2 N2 Li3 141.7(3) . . ? 
S1 N2 Li3 92.4(2) . . ? 
C2 N2 Li2 121.8(3) . . ? 
S1 N2 Li2 89.8(2) . . ? 
Li3 N2 Li2 78.6(3) . . ? 
N2 C2 C22 105.0(3) . . ? 
N2 C2 C20 113.3(3) . . ? 
C22 C2 C20 109.1(4) . . ? 
N2 C2 C21 111.9(4) . . ? 
C22 C2 C21 108.4(4) . . ? 
C20 C2 C21 108.9(4) . . ? 
C3 N3 S1 117.9(2) . . ? 
C3 N3 Li2 141.3(3) . . ? 
S1 N3 Li2 92.5(2) . . ? 
C3 N3 Li1 120.1(3) . . ? 
S1 N3 Li1 89.2(2) . . ? 
Li2 N3 Li1 80.7(3) . . ? 
N3 C3 C32 113.1(3) . . ? 
N3 C3 C30 111.9(4) . . ? 
C32 C3 C30 108.6(4) . . ? 
N3 C3 C31 104.1(4) . . ? 
C32 C3 C31 108.4(4) . . ? 
C30 C3 C31 110.6(5) . . ? 
O3 Li1 O3' 4.1(15) . . ? 
O3 Li1 O4 120.8(9) . . ? 
O3' Li1 O4 120.4(13) . . ? 
O3 Li1 N1 125.1(5) . . ? 
O3' Li1 N1 128.4(7) . . ? 
O4 Li1 N1 99.3(3) . . ? 
O3 Li1 N3 129.7(10) . . ? 
O3' Li1 N3 126.6(15) . . ? 
O4 Li1 N3 94.7(3) . . ? 
N1 Li1 N3 75.9(2) . . ? 
O3 Li1 Li3 143.2(10) . . ? 
O3' Li1 Li3 146.5(15) . . ? 
O4 Li1 Li3 47.6(2) . . ? 
N1 Li1 Li3 51.9(2) . . ? 
N3 Li1 Li3 86.9(3) . . ? 
O3 Li1 S1 145.5(9) . . ? 
O3' Li1 S1 145.7(14) . . ? 
O4 Li1 S1 93.7(2) . . ? 
N1 Li1 S1 38.13(13) . . ? 
N3 Li1 S1 38.39(12) . . ? 
Li3 Li1 S1 60.29(19) . . ? 
O3 Li1 Li2 146.1(5) . . ? 
O3' Li1 Li2 142.5(7) . . ? 
O4 Li1 Li2 46.7(2) . . ? 
N1 Li1 Li2 88.6(3) . . ? 
N3 Li1 Li2 48.0(2) . . ? 
Li3 Li1 Li2 58.8(2) . . ? 
S1 Li1 Li2 59.84(18) . . ? 
O2' Li2 O4 117.8(7) . . ? 
O2' Li2 O2 18.7(5) . . ? 
O4 Li2 O2 115.8(3) . . ? 
O2' Li2 N3 112.0(6) . . ? 
O4 Li2 N3 98.2(3) . . ? 
O2 Li2 N3 129.2(4) . . ? 
O2' Li2 N2 141.0(7) . . ? 
O4 Li2 N2 97.5(3) . . ? 
O2 Li2 N2 130.4(4) . . ? 
N3 Li2 N2 75.9(2) . . ? 
O2' Li2 Li3 157.0(7) . . ? 
O4 Li2 Li3 48.2(2) . . ? 
O2 Li2 Li3 141.0(4) . . ? 
N3 Li2 Li3 89.8(3) . . ? 
N2 Li2 Li3 49.5(2) . . ? 
O2' Li2 S1 142.1(7) . . ? 
O4 Li2 S1 94.0(3) . . ? 
O2 Li2 S1 150.1(3) . . ? 
N3 Li2 S1 38.41(13) . . ? 
N2 Li2 S1 38.30(14) . . ? 
Li3 Li2 S1 60.7(2) . . ? 
O2' Li2 Li1 128.1(7) . . ? 
O4 Li2 Li1 47.0(2) . . ? 
O2 Li2 Li1 142.1(4) . . ? 
N3 Li2 Li1 51.3(2) . . ? 
N2 Li2 Li1 87.6(3) . . ? 
Li3 Li2 Li1 60.0(2) . . ? 
S1 Li2 Li1 59.96(19) . . ? 
O1' Li3 O4 118.3(6) . . ? 
O1' Li3 O1 2.7(10) . . ? 
O4 Li3 O1 115.6(6) . . ? 
O1' Li3 N2 125.2(6) . . ? 
O4 Li3 N2 99.6(3) . . ? 
O1 Li3 N2 126.5(7) . . ? 
O1' Li3 N1 131.4(8) . . ? 
O4 Li3 N1 96.4(3) . . ? 
O1 Li3 N1 133.3(9) . . ? 
N2 Li3 N1 75.5(2) . . ? 
O1' Li3 Li2 139.9(8) . . ? 
O4 Li3 Li2 48.0(2) . . ? 
O1 Li3 Li2 138.2(9) . . ? 
N2 Li3 Li2 51.9(2) . . ? 
N1 Li3 Li2 88.5(3) . . ? 
O1' Li3 Li1 144.8(6) . . ? 
O4 Li3 Li1 47.7(2) . . ? 
O1 Li3 Li1 143.5(7) . . ? 
N2 Li3 Li1 90.0(3) . . ? 
N1 Li3 Li1 49.0(2) . . ? 
Li2 Li3 Li1 61.2(2) . . ? 
O1' Li3 S1 147.8(5) . . ? 
O4 Li3 S1 93.8(2) . . ? 
O1 Li3 S1 150.4(6) . . ? 
N2 Li3 S1 38.23(14) . . ? 
N1 Li3 S1 38.18(13) . . ? 
Li2 Li3 S1 60.63(19) . . ? 
Li1 Li3 S1 60.34(19) . . ? 
C11T O1 C14T 102.8(10) . . ? 
C11T O1 Li3 128.1(13) . . ? 
C14T O1 Li3 127.5(11) . . ? 
O1 C11T C12T 99.2(12) . . ? 
C13T C12T C11T 102.4(10) . . ? 
C12T C13T C14T 108.2(10) . . ? 
O1 C14T C13T 103.2(10) . . ? 
C11B O1' C14B 105.8(9) . . ? 
C11B O1' Li3 127.8(9) . . ? 
C14B O1' Li3 126.1(10) . . ? 
O1' C11B C12B 103.4(10) . . ? 
C13B C12B C11B 99.2(9) . . ? 
C14B C13B C12B 94.4(9) . . ? 
O1' C14B C13B 107.0(10) . . ? 
C21T O2 C24T 108.5(4) . . ? 
C21T O2 Li2 127.9(4) . . ? 
C24T O2 Li2 116.1(4) . . ? 
O2 C21T C22T 107.9(5) . . ? 
C23T C22T C21T 104.2(5) . . ? 
C22T C23T C24T 103.7(5) . . ? 
O2 C24T C23T 106.8(5) . . ? 
C21B O2' C24B 107.1(12) . . ? 
C21B O2' Li2 131.2(14) . . ? 
C24B O2' Li2 114.2(12) . . ? 
O2' C21B C22B 106.0(13) . . ? 
C23B C22B C21B 104.3(14) . . ? 
C24B C23B C22B 104.8(13) . . ? 
C23B C24B O2' 109.8(13) . . ? 
C31T O3 C34T 110.1(8) . . ? 
C31T O3 Li1 128.3(11) . . ? 
C34T O3 Li1 121.6(10) . . ? 
O3 C31T C32T 104.4(9) . . ? 
C31T C32T C33T 104.3(8) . . ? 
C34T C33T C32T 106.5(8) . . ? 
C33T C34T O3 106.6(9) . . ? 
C31B O3' C34B 109.5(12) . . ? 
C31B O3' Li1 122.3(13) . . ? 
C34B O3' Li1 128.2(14) . . ? 
O3' C31B C32B 107.0(11) . . ? 
C33B C32B C31B 104.9(12) . . ? 
C34B C33B C32B 106.0(11) . . ? 
C33B C34B O3' 106.2(11) . . ? 
C40A O4 C40B 15(2) . . ? 
C40A O4 C40C 11(4) . . ? 
C40B O4 C40C 26(4) . . ? 
C40A O4 Li2 133.0(6) . . ? 
C40B O4 Li2 123(4) . . ? 
C40C O4 Li2 140(3) . . ? 
C40A O4 Li3 128.9(5) . . ? 
C40B O4 Li3 144(2) . . ? 
C40C O4 Li3 118(4) . . ? 
Li2 O4 Li3 83.8(3) . . ? 
C40A O4 Li1 124.3(6) . . ? 
C40B O4 Li1 117(4) . . ? 
C40C O4 Li1 127(2) . . ? 
Li2 O4 Li1 86.3(3) . . ? 
Li3 O4 Li1 84.7(3) . . ? 
C41A C40A O4 124.7(10) . . ? 
C41B C40B O4 129(4) . . ? 
C41C C40C O4 111(4) . . ? 

_diffrn_measured_fraction_theta_max    0.995 
_diffrn_reflns_theta_full              24.71 
_diffrn_measured_fraction_theta_full   0.995 
_refine_diff_density_max    0.406 
_refine_diff_density_min   -0.274 
_refine_diff_density_rms    0.051