# Copyright The Royal Society of Chemistry, 1999
# CCDC Number: 440/105


data_andy02

_audit_creation_method            SHELXL
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_formula_moiety          ?
_chemical_formula_structural      ?
_chemical_formula_analytical      ?
_chemical_formula_sum             'C96 H138 Li6 N12 O13'
_chemical_formula_weight          1709.82
_chemical_melting_point           ?
_chemical_compound_source         ?

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'

_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                    12.465(14)
_cell_length_b                    15.211(17)
_cell_length_c                    15.227(13)
_cell_angle_alpha                 92.99(7)
_cell_angle_beta                  107.62(7)
_cell_angle_gamma                 114.08(7)
_cell_volume                      2460.6(45)
_cell_formula_units_Z             1
_cell_measurement_temperature     153(2)
_cell_measurement_reflns_used     36
_cell_measurement_theta_min       ?
_cell_measurement_theta_max       ?

_exptl_crystal_description        ?
_exptl_crystal_colour             ?
_exptl_crystal_size_max           0.30
_exptl_crystal_size_mid           0.30
_exptl_crystal_size_min           0.10
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.154
_exptl_crystal_density_method     ?
_exptl_crystal_F_000              920
_exptl_absorpt_coefficient_mu     0.076
_exptl_absorpt_correction_type    None
_exptl_absorpt_correction_T_min   ?
_exptl_absorpt_correction_T_max   ?

_exptl_special_details
;
 ?
;

_diffrn_ambient_temperature       153(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        'Stoe AED four-circle diffractometer'
_diffrn_measurement_method        'omega/theta scans'
_diffrn_standards_number          3
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   '60 minutes'
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             11107
_diffrn_reflns_av_R_equivalents   0.0371
_diffrn_reflns_av_sigmaI/netI     0.0345
_diffrn_reflns_limit_h_min        -13
_diffrn_reflns_limit_h_max        14
_diffrn_reflns_limit_k_min        -17
_diffrn_reflns_limit_k_max        18
_diffrn_reflns_limit_l_min        -18
_diffrn_reflns_limit_l_max        16
_diffrn_reflns_theta_min          4.02
_diffrn_reflns_theta_max          25.00
_reflns_number_total              8620
_reflns_number_observed           6531
_reflns_observed_criterion        >2sigma(I)

_computing_data_collection        ?
_computing_cell_refinement        ?
_computing_data_reduction         ?
_computing_structure_solution     'SHELXS-86 (Sheldrick, 1990)'
_computing_structure_refinement   'SHELXL-93 (Sheldrick, 1993)'
_computing_molecular_graphics     ?
_computing_publication_material   ?

_refine_special_details
;
 Refinement on F^2^ for ALL reflections except for 21 with very negative F^2^
 or flagged by the user for potential systematic errors.  Weighted R-factors
 wR and all goodnesses 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 observed criterion
 of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs 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^)+(0.0685P)^2^+1.8210P] 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     ?
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          8599
_refine_ls_number_parameters      547
_refine_ls_number_restraints      1
_refine_ls_R_factor_all           0.0803
_refine_ls_R_factor_obs           0.0578
_refine_ls_wR_factor_all          0.1677
_refine_ls_wR_factor_obs          0.1394
_refine_ls_goodness_of_fit_all    1.039
_refine_ls_goodness_of_fit_obs    1.035
_refine_ls_restrained_S_all       1.076
_refine_ls_restrained_S_obs       1.035
_refine_ls_shift/esd_max          0.001
_refine_ls_shift/esd_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_thermal_displace_type
 _atom_site_occupancy
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_group
Li1 Li 0.1856(3) 0.1046(3) 0.5657(3) 0.0299(8) Uani 1 d . .
Li2 Li -0.0157(4) -0.0633(3) 0.3670(3) 0.0299(8) Uani 1 d . .
Li3 Li 0.0225(3) 0.1073(3) 0.4236(3) 0.0302(8) Uani 1 d . .
O1 O 0.1749(2) 0.55659(13) 0.81901(13) 0.0460(5) Uani 1 d . .
O2 O 0.07455(14) 0.16058(11) 0.56434(11) 0.0278(3) Uani 1 d . .
O3 O 0.6997(2) 0.30293(13) 0.43287(15) 0.0482(5) Uani 1 d . .
O4 O 0.14563(13) 0.06164(11) 0.43582(10) 0.0268(3) Uani 1 d . .
O5 O -0.3541(2) 0.1585(2) 0.00294(14) 0.0526(5) Uani 1 d . .
O6 O -0.12638(13) -0.00597(11) 0.35455(10) 0.0267(3) Uani 1 d . .
N1 N 0.0347(2) 0.25067(13) 0.45001(13) 0.0283(4) Uani 1 d . .
N2 N 0.0862(2) 0.36994(14) 0.31362(14) 0.0361(5) Uani 1 d . .
N3 N 0.1284(2) -0.04239(14) 0.30879(13) 0.0312(4) Uani 1 d . .
N4 N 0.0614(2) -0.1246(2) 0.1148(2) 0.0499(6) Uani 1 d . .
N5 N -0.3401(2) -0.10048(14) 0.32639(13) 0.0305(4) Uani 1 d . .
N6 N -0.5816(2) -0.2683(2) 0.2579(2) 0.0432(5) Uani 1 d . .
C1 C 0.3001(3) 0.6050(2) 0.8847(2) 0.0666(9) Uani 1 d . .
H1A H 0.3122(7) 0.6651(10) 0.9219(12) 0.100 Uiso 1 calc R .
H1B H 0.3591(3) 0.6221(16) 0.8509(2) 0.100 Uiso 1 calc R .
H1C H 0.3155(8) 0.5614(7) 0.9267(11) 0.100 Uiso 1 calc R .
C2 C 0.1439(2) 0.4750(2) 0.7558(2) 0.0342(5) Uani 1 d . .
C3 C 0.0234(2) 0.4343(2) 0.6884(2) 0.0354(5) Uani 1 d . .
H3A H -0.0315(2) 0.4629(2) 0.6886(2) 0.043 Uiso 1 calc R .
C4 C -0.0165(2) 0.3521(2) 0.6210(2) 0.0323(5) Uani 1 d . .
H4A H -0.0993(2) 0.3243(2) 0.5758(2) 0.039 Uiso 1 calc R .
C5 C 0.0627(2) 0.3092(2) 0.6183(2) 0.0285(5) Uani 1 d . .
C6 C 0.1815(2) 0.3499(2) 0.6862(2) 0.0343(5) Uani 1 d . .
H6A H 0.2360(2) 0.3209(2) 0.6862(2) 0.041 Uiso 1 calc R .
C7 C 0.2237(2) 0.4328(2) 0.7552(2) 0.0380(6) Uani 1 d . .
H7A H 0.3061(2) 0.4600(2) 0.8012(2) 0.046 Uiso 1 calc R .
C8 C 0.0185(2) 0.2216(2) 0.5400(2) 0.0280(5) Uani 1 d . .
H8A H -0.0736(2) 0.1814(2) 0.5253(2) 0.034 Uiso 1 calc R .
C9 C 0.1634(2) 0.3202(2) 0.4620(2) 0.0320(5) Uani 1 d . .
H9A H 0.2227(2) 0.2951(2) 0.4958(2) 0.038 Uiso 1 calc R .
H9B H 0.1858(2) 0.3843(2) 0.4998(2) 0.038 Uiso 1 calc R .
C10 C -0.0508(2) 0.2897(2) 0.4005(2) 0.0334(5) Uani 1 d . .
H10A H -0.0287(2) 0.3541(2) 0.4376(2) 0.040 Uiso 1 calc R .
H10B H -0.1381(2) 0.2443(2) 0.3932(2) 0.040 Uiso 1 calc R .
C11 C 0.1732(2) 0.3337(2) 0.3659(2) 0.0371(6) Uani 1 d . .
H11A H 0.2602(2) 0.3808(2) 0.3741(2) 0.045 Uiso 1 calc R .
H11B H 0.1544(2) 0.2700(2) 0.3295(2) 0.045 Uiso 1 calc R .
C12 C -0.0416(2) 0.3020(2) 0.3047(2) 0.0362(6) Uani 1 d . .
H12A H -0.0658(2) 0.2373(2) 0.2673(2) 0.043 Uiso 1 calc R .
H12B H -0.1007(2) 0.3275(2) 0.2711(2) 0.043 Uiso 1 calc R .
C13 C 0.0931(3) 0.3784(2) 0.2203(2) 0.0490(7) Uani 1 d . .
H13A H 0.1788(5) 0.4241(11) 0.2264(2) 0.074 Uiso 1 calc R .
H13B H 0.0344(14) 0.4032(14) 0.1863(6) 0.074 Uiso 1 calc R .
H13C H 0.0707(18) 0.3137(3) 0.1854(5) 0.074 Uiso 1 calc R .
C14 C 0.7282(3) 0.4030(2) 0.4309(3) 0.0792(12) Uani 1 d . .
H14A H 0.8170(7) 0.4399(5) 0.4388(21) 0.119 Uiso 1 calc R .
H14B H 0.7117(26) 0.4306(6) 0.4821(12) 0.119 Uiso 1 calc R .
H14C H 0.6756(20) 0.4075(3) 0.3704(8) 0.119 Uiso 1 calc R .
C15 C 0.5791(2) 0.2397(2) 0.4237(2) 0.0343(5) Uani 1 d . .
C16 C 0.4816(2) 0.2656(2) 0.4108(2) 0.0374(6) Uani 1 d . .
H16A H 0.4950(2) 0.3311(2) 0.4067(2) 0.045 Uiso 1 calc R .
C17 C 0.3640(2) 0.1944(2) 0.4041(2) 0.0339(5) Uani 1 d . .
H17A H 0.2976(2) 0.2125(2) 0.3956(2) 0.041 Uiso 1 calc R .
C18 C 0.3403(2) 0.0984(2) 0.4093(2) 0.0279(5) Uani 1 d . .
C19 C 0.4397(2) 0.0739(2) 0.4223(2) 0.0311(5) Uani 1 d . .
H19A H 0.4260(2) 0.0082(2) 0.4259(2) 0.037 Uiso 1 calc R .
C20 C 0.5577(2) 0.1437(2) 0.4300(2) 0.0347(5) Uani 1 d . .
H20A H 0.6245(2) 0.1258(2) 0.4397(2) 0.042 Uiso 1 calc R .
C21 C 0.2117(2) 0.0215(2) 0.4048(2) 0.0275(5) Uani 1 d . .
H21A H 0.2271(2) -0.0229(2) 0.4480(2) 0.033 Uiso 1 calc R .
C22 C 0.1702(2) -0.1131(2) 0.2813(2) 0.0369(6) Uani 1 d . .
H22A H 0.1794(2) -0.1523(2) 0.3306(2) 0.044 Uiso 1 calc R .
H22B H 0.2532(2) -0.0775(2) 0.2751(2) 0.044 Uiso 1 calc R .
C23 C 0.1123(2) 0.0136(2) 0.2344(2) 0.0393(6) Uani 1 d . .
H23A H 0.1941(2) 0.0515(2) 0.2271(2) 0.047 Uiso 1 calc R .
H23B H 0.0825(2) 0.0607(2) 0.2520(2) 0.047 Uiso 1 calc R .
C24 C 0.0756(3) -0.1812(2) 0.1883(2) 0.0480(7) Uani 1 d . .
H24A H 0.1043(3) -0.2289(2) 0.1705(2) 0.058 Uiso 1 calc R .
H24B H -0.0067(3) -0.2184(2) 0.1952(2) 0.058 Uiso 1 calc R .
C25 C 0.0184(3) -0.0553(2) 0.1425(2) 0.0491(7) Uani 1 d . .
H25A H -0.0640(3) -0.0919(2) 0.1493(2) 0.059 Uiso 1 calc R .
H25B H 0.0074(3) -0.0169(2) 0.0929(2) 0.059 Uiso 1 calc R .
C26 C -0.0273(3) -0.1892(3) 0.0240(2) 0.0758(11) Uani 1 d . .
H26A H -0.0378(19) -0.1492(3) -0.0234(5) 0.114 Uiso 1 calc R .
H26B H -0.1087(8) -0.2287(14) 0.0298(5) 0.114 Uiso 1 calc R .
H26C H 0.0053(13) -0.2328(14) 0.0049(9) 0.114 Uiso 1 calc R .
C27 C -0.3221(3) 0.1390(3) -0.0747(2) 0.0598(8) Uani 1 d . .
H27A H -0.3455(20) 0.1751(13) -0.1225(7) 0.090 Uiso 1 calc R .
H27B H -0.3671(16) 0.0683(3) -0.1016(10) 0.090 Uiso 1 calc R .
H27C H -0.2313(4) 0.1600(15) -0.0540(4) 0.090 Uiso 1 calc R .
C28 C -0.3236(2) 0.1162(2) 0.0784(2) 0.0373(6) Uani 1 d . .
C29 C -0.3673(3) 0.1300(2) 0.1490(2) 0.0449(6) Uani 1 d . .
H29A H -0.4158(3) 0.1656(2) 0.1425(2) 0.054 Uiso 1 calc R .
C30 C -0.3405(2) 0.0922(2) 0.2288(2) 0.0381(6) Uani 1 d . .
H30A H -0.3714(2) 0.1018(2) 0.2766(2) 0.046 Uiso 1 calc R .
C31 C -0.2693(2) 0.0405(2) 0.2409(2) 0.0295(5) Uani 1 d . .
C32 C -0.2258(2) 0.0280(2) 0.1697(2) 0.0347(5) Uani 1 d . .
H32A H -0.1763(2) -0.0068(2) 0.1767(2) 0.042 Uiso 1 calc R .
C33 C -0.2527(2) 0.0650(2) 0.0880(2) 0.0390(6) Uani 1 d . .
H33A H -0.2227(2) 0.0551(2) 0.0398(2) 0.047 Uiso 1 calc R .
C34 C -0.2389(2) -0.0005(2) 0.3301(2) 0.0287(5) Uani 1 d . .
H34A H -0.2318(2) 0.0460(2) 0.3828(2) 0.034 Uiso 1 calc R .
C35 C -0.3775(2) -0.1728(2) 0.2421(2) 0.0376(6) Uani 1 d . .
H35A H -0.3024(2) -0.1769(2) 0.2367(2) 0.045 Uiso 1 calc R .
H35B H -0.4165(2) -0.1521(2) 0.1854(2) 0.045 Uiso 1 calc R .
C36 C -0.4510(2) -0.0962(2) 0.3352(2) 0.0354(5) Uani 1 d . .
H36A H -0.4921(2) -0.0747(2) 0.2800(2) 0.042 Uiso 1 calc R .
H36B H -0.4259(2) -0.0476(2) 0.3923(2) 0.042 Uiso 1 calc R .
C37 C -0.4708(3) -0.2733(2) 0.2481(2) 0.0460(7) Uani 1 d . .
H37A H -0.4968(3) -0.3217(2) 0.1906(2) 0.055 Uiso 1 calc R .
H37B H -0.4300(3) -0.2955(2) 0.3028(2) 0.055 Uiso 1 calc R .
C38 C -0.5420(2) -0.1956(2) 0.3415(2) 0.0406(6) Uani 1 d . .
H38A H -0.5016(2) -0.2160(2) 0.3978(2) 0.049 Uiso 1 calc R .
H38B H -0.6165(2) -0.1916(2) 0.3483(2) 0.049 Uiso 1 calc R .
C39 C -0.6717(3) -0.3645(2) 0.2635(3) 0.0677(10) Uani 1 d . .
H39A H -0.6998(18) -0.4118(5) 0.2055(8) 0.102 Uiso 1 calc R .
H39B H -0.7443(11) -0.3593(4) 0.2712(17) 0.102 Uiso 1 calc R .
H39C H -0.6315(8) -0.3869(9) 0.3174(11) 0.102 Uiso 1 calc R .
C100 C 0.3872(6) 0.3792(3) 0.0478(4) 0.086(2) Uiso 0.50 d PG 1
H10C H 0.3981(6) 0.4420(3) 0.0344(4) 0.104 Uiso 0.50 calc PR 1
C101 C 0.3749(6) 0.3074(4) -0.0199(3) 0.070(2) Uiso 0.50 d PG 1
H10D H 0.3773(8) 0.3211(6) -0.0797(3) 0.085 Uiso 0.50 calc PR 1
C102 C 0.3591(5) 0.2156(4) -0.0003(3) 0.066(2) Uiso 0.50 d PG 1
H10E H 0.3507(8) 0.1665(5) -0.0467(4) 0.079 Uiso 0.50 calc PR 1
C103 C 0.3556(5) 0.1956(3) 0.0871(4) 0.075(2) Uiso 0.50 d PG 1
H10F H 0.3448(8) 0.1329(4) 0.1005(5) 0.090 Uiso 0.50 calc PR 1
C104 C 0.3679(6) 0.2675(4) 0.1549(3) 0.070(2) Uiso 0.50 d PG 1
H10G H 0.3655(8) 0.2538(6) 0.2146(3) 0.084 Uiso 0.50 calc PR 1
C105 C 0.3837(6) 0.3592(4) 0.1352(3) 0.077(2) Uiso 0.50 d PGD 1
C106 C 0.4162(14) 0.4370(10) 0.2182(9) 0.163(5) Uiso 0.50 d PD 1
H10H H 0.3681(82) 0.4070(20) 0.2580(45) 0.244 Uiso 0.50 calc PR 1
H10I H 0.3951(104) 0.4890(44) 0.1952(9) 0.244 Uiso 0.50 calc PR 1
H10J H 0.5063(24) 0.4652(61) 0.2550(47) 0.244 Uiso 0.50 calc PR 1
C200 C 0.3704(6) 0.2670(4) 0.0045(3) 0.071(2) Uiso 0.50 d PG 2
H20B H 0.3651(6) 0.2208(4) -0.0430(3) 0.085 Uiso 0.50 calc PR 2
C201 C 0.3888(7) 0.3607(5) -0.0100(4) 0.105(3) Uiso 0.50 d PG 2
H20C H 0.3960(10) 0.3787(7) -0.0675(5) 0.126 Uiso 0.50 calc PR 2
C202 C 0.3965(8) 0.4283(4) 0.0596(5) 0.127(4) Uiso 0.50 d PG 2
H20D H 0.4091(11) 0.4923(5) 0.0497(7) 0.153 Uiso 0.50 calc PR 2
C203 C 0.3859(7) 0.4020(4) 0.1438(4) 0.118(4) Uiso 0.50 d PG 2
H20E H 0.3913(10) 0.4482(5) 0.1914(6) 0.142 Uiso 0.50 calc PR 2
C204 C 0.3676(6) 0.3083(4) 0.1584(3) 0.061(2) Uiso 0.50 d PG 2
H20F H 0.3603(8) 0.2904(6) 0.2159(4) 0.074 Uiso 0.50 calc PR 2
C205 C 0.3598(5) 0.2408(3) 0.0887(3) 0.059(2) Uiso 0.50 d PGD 2
C206 C 0.3351(10) 0.1363(7) 0.1039(8) 0.111(3) Uiso 0.50 d PD 2
H20G H 0.3675(64) 0.1080(22) 0.0650(41) 0.167 Uiso 0.50 calc PR 2
H20H H 0.2444(12) 0.0954(16) 0.0861(51) 0.167 Uiso 0.50 calc PR 2
H20I H 0.3774(60) 0.1387(9) 0.1704(13) 0.167 Uiso 0.50 calc PR 2
O300 O 0.1884(5) 0.5369(4) 1.0417(4) 0.0850(15) Uiso 0.50 d P .
C301 C 0.1264(7) 0.5969(5) 1.0294(5) 0.068(2) Uiso 0.50 d P .
H30B H 0.1294(7) 0.6242(5) 0.9722(5) 0.082 Uiso 0.50 calc PR .
H30C H 0.1683(7) 0.6523(5) 1.0841(5) 0.082 Uiso 0.50 calc PR .
C302 C -0.0090(13) 0.5357(10) 1.0203(10) 0.101(4) Uiso 0.50 d P .
H30D H -0.0655(13) 0.5625(10) 0.9848(10) 0.121 Uiso 0.50 calc PR .
H30E H -0.0182(13) 0.5279(10) 1.0821(10) 0.121 Uiso 0.50 calc PR .
C303 C -0.0294(13) 0.4387(10) 0.9633(10) 0.099(4) Uiso 0.50 d P .
H30F H -0.0888(13) 0.3808(10) 0.9792(10) 0.118 Uiso 0.50 calc PR .
H30G H -0.0631(13) 0.4358(10) 0.8949(10) 0.118 Uiso 0.50 calc PR .
C304 C 0.0980(7) 0.4416(6) 0.9917(6) 0.078(2) Uiso 0.50 d P .
H30H H 0.1021(7) 0.3931(6) 1.0319(6) 0.093 Uiso 0.50 calc PR .
H30I H 0.1148(7) 0.4247(6) 0.9352(6) 0.093 Uiso 0.50 calc PR .

loop_
 _atom_site_aniso_label
 _atom_site_aniso_U_11
 _atom_site_aniso_U_22
 _atom_site_aniso_U_33
 _atom_site_aniso_U_23
 _atom_site_aniso_U_13
 _atom_site_aniso_U_12
Li1 0.027(2) 0.033(2) 0.032(2) 0.010(2) 0.009(2) 0.015(2)
Li2 0.031(2) 0.027(2) 0.037(2) 0.009(2) 0.016(2) 0.016(2)
Li3 0.028(2) 0.029(2) 0.036(2) 0.007(2) 0.011(2) 0.015(2)
O1 0.0526(11) 0.0396(10) 0.0428(10) -0.0049(8) 0.0057(8) 0.0273(9)
O2 0.0320(8) 0.0240(8) 0.0351(9) 0.0100(6) 0.0151(7) 0.0168(7)
O3 0.0311(9) 0.0361(10) 0.0820(14) 0.0184(9) 0.0280(9) 0.0129(8)
O4 0.0246(8) 0.0321(8) 0.0300(8) 0.0066(6) 0.0135(6) 0.0156(7)
O5 0.0594(12) 0.0652(13) 0.0515(12) 0.0331(10) 0.0223(10) 0.0408(11)
O6 0.0213(7) 0.0269(8) 0.0322(8) 0.0069(6) 0.0076(6) 0.0124(6)
N1 0.0292(10) 0.0251(10) 0.0344(10) 0.0086(8) 0.0135(8) 0.0138(8)
N2 0.0449(12) 0.0292(10) 0.0397(12) 0.0143(9) 0.0183(10) 0.0184(9)
N3 0.0312(10) 0.0323(10) 0.0336(11) 0.0039(8) 0.0147(8) 0.0155(9)
N4 0.0445(13) 0.065(2) 0.0374(12) -0.0089(11) 0.0105(10) 0.0264(12)
N5 0.0278(10) 0.0292(10) 0.0334(10) 0.0083(8) 0.0099(8) 0.0120(8)
N6 0.0297(11) 0.0349(12) 0.0477(13) 0.0120(10) 0.0066(9) 0.0027(9)
C1 0.062(2) 0.054(2) 0.062(2) -0.019(2) -0.003(2) 0.026(2)
C2 0.0425(14) 0.0266(12) 0.0348(13) 0.0044(10) 0.0136(11) 0.0171(11)
C3 0.0385(13) 0.0354(13) 0.0411(14) 0.0079(11) 0.0157(11) 0.0235(11)
C4 0.0293(12) 0.0330(13) 0.0363(13) 0.0064(10) 0.0114(10) 0.0156(10)
C5 0.0322(12) 0.0256(11) 0.0334(12) 0.0094(9) 0.0152(10) 0.0152(10)
C6 0.0338(13) 0.0331(13) 0.0427(14) 0.0077(11) 0.0131(11) 0.0217(11)
C7 0.0336(13) 0.0380(14) 0.0394(14) 0.0034(11) 0.0055(11) 0.0190(11)
C8 0.0291(12) 0.0229(11) 0.0353(12) 0.0081(9) 0.0141(10) 0.0125(9)
C9 0.0313(12) 0.0283(12) 0.0377(13) 0.0070(10) 0.0122(10) 0.0146(10)
C10 0.0346(13) 0.0310(12) 0.0401(13) 0.0095(10) 0.0139(10) 0.0190(11)
C11 0.0352(13) 0.0337(13) 0.0450(14) 0.0104(11) 0.0177(11) 0.0148(11)
C12 0.0387(14) 0.0320(13) 0.0403(14) 0.0096(10) 0.0111(11) 0.0197(11)
C13 0.063(2) 0.046(2) 0.045(2) 0.0195(13) 0.0264(14) 0.0246(14)
C14 0.050(2) 0.044(2) 0.153(4) 0.044(2) 0.050(2) 0.017(2)
C15 0.0276(12) 0.0366(13) 0.0419(14) 0.0115(11) 0.0164(10) 0.0138(11)
C16 0.0368(13) 0.0310(13) 0.049(2) 0.0150(11) 0.0181(12) 0.0170(11)
C17 0.0321(12) 0.0375(13) 0.0423(14) 0.0146(11) 0.0165(11) 0.0220(11)
C18 0.0284(12) 0.0318(12) 0.0283(12) 0.0082(9) 0.0124(9) 0.0159(10)
C19 0.0308(12) 0.0291(12) 0.0387(13) 0.0095(10) 0.0148(10) 0.0159(10)
C20 0.0294(12) 0.0400(14) 0.0429(14) 0.0110(11) 0.0157(10) 0.0207(11)
C21 0.0266(11) 0.0305(12) 0.0293(12) 0.0083(9) 0.0113(9) 0.0152(10)
C22 0.0369(13) 0.0351(13) 0.0453(14) 0.0054(11) 0.0192(11) 0.0190(11)
C23 0.0439(15) 0.0419(14) 0.0366(14) 0.0083(11) 0.0147(11) 0.0230(12)
C24 0.0396(15) 0.0407(15) 0.060(2) -0.0066(13) 0.0190(13) 0.0158(12)
C25 0.050(2) 0.061(2) 0.0387(15) 0.0042(13) 0.0117(12) 0.0314(15)
C26 0.058(2) 0.095(3) 0.055(2) -0.026(2) 0.007(2) 0.031(2)
C27 0.071(2) 0.077(2) 0.039(2) 0.028(2) 0.0174(15) 0.040(2)
C28 0.0357(13) 0.0411(14) 0.0378(14) 0.0187(11) 0.0100(11) 0.0206(12)
C29 0.049(2) 0.050(2) 0.056(2) 0.0252(13) 0.0256(13) 0.0344(14)
C30 0.0394(14) 0.0402(14) 0.0469(15) 0.0171(12) 0.0212(12) 0.0239(12)
C31 0.0236(11) 0.0298(12) 0.0323(12) 0.0078(10) 0.0082(9) 0.0103(10)
C32 0.0331(13) 0.0354(13) 0.0401(14) 0.0091(11) 0.0110(11) 0.0207(11)
C33 0.0451(15) 0.0440(15) 0.0371(14) 0.0141(11) 0.0192(11) 0.0246(12)
C34 0.0264(11) 0.0253(11) 0.0351(12) 0.0067(9) 0.0102(9) 0.0127(9)
C35 0.0373(13) 0.0341(13) 0.0418(14) 0.0083(11) 0.0156(11) 0.0151(11)
C36 0.0300(12) 0.0363(13) 0.0405(14) 0.0125(11) 0.0116(10) 0.0156(11)
C37 0.047(2) 0.0357(14) 0.048(2) 0.0035(12) 0.0127(13) 0.0148(12)
C38 0.0315(13) 0.0433(15) 0.047(2) 0.0168(12) 0.0142(11) 0.0159(11)
C39 0.045(2) 0.048(2) 0.080(2) 0.021(2) 0.012(2) -0.0015(14)

_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_distance
 _geom_bond_site_symmetry_2
 _geom_bond_publ_flag
Li1 O2 1.894(4) . ?
Li1 O4 1.894(4) . ?
Li1 O6 2.025(4) 2_556 ?
Li1 N5 2.147(5) 2_556 ?
Li1 C34 2.439(5) 2_556 ?
Li1 Li2 2.495(6) 2_556 ?
Li1 Li3 2.496(6) . ?
Li1 Li3 3.261(7) 2_556 ?
Li1 Li2 3.367(7) . ?
Li2 O6 1.881(4) . ?
Li2 O2 1.887(4) 2_556 ?
Li2 O4 2.037(5) . ?
Li2 N3 2.154(5) . ?
Li2 Li3 2.492(6) . ?
Li2 Li1 2.495(6) 2_556 ?
Li2 Li3 3.311(6) 2_556 ?
Li3 O6 1.881(5) . ?
Li3 O4 1.893(4) . ?
Li3 O2 2.054(5) . ?
Li3 N1 2.131(5) . ?
Li3 Li1 3.261(7) 2_556 ?
Li3 Li2 3.311(6) 2_556 ?
O1 C2 1.370(3) . ?
O1 C1 1.421(4) . ?
O2 C8 1.376(3) . ?
O2 Li2 1.887(4) 2_556 ?
O3 C15 1.373(3) . ?
O3 C14 1.419(4) . ?
O4 C21 1.375(3) . ?
O5 C28 1.375(3) . ?
O5 C27 1.412(4) . ?
O6 C34 1.376(3) . ?
O6 Li1 2.025(4) 2_556 ?
N1 C10 1.461(3) . ?
N1 C9 1.464(4) . ?
N1 C8 1.507(3) . ?
N2 C11 1.457(3) . ?
N2 C13 1.459(4) . ?
N2 C12 1.461(4) . ?
N3 C22 1.466(3) . ?
N3 C23 1.466(3) . ?
N3 C21 1.506(4) . ?
N4 C24 1.459(4) . ?
N4 C25 1.459(4) . ?
N4 C26 1.465(4) . ?
N5 C36 1.456(3) . ?
N5 C35 1.466(4) . ?
N5 C34 1.513(3) . ?
N5 Li1 2.147(5) 2_556 ?
N6 C38 1.454(4) . ?
N6 C39 1.462(4) . ?
N6 C37 1.465(4) . ?
C2 C7 1.388(4) . ?
C2 C3 1.391(4) . ?
C3 C4 1.383(4) . ?
C4 C5 1.396(3) . ?
C5 C6 1.380(4) . ?
C5 C8 1.530(4) . ?
C6 C7 1.399(4) . ?
C9 C11 1.523(4) . ?
C10 C12 1.513(4) . ?
C15 C20 1.388(4) . ?
C15 C16 1.388(4) . ?
C16 C17 1.391(4) . ?
C17 C18 1.378(4) . ?
C18 C19 1.396(3) . ?
C18 C21 1.529(4) . ?
C19 C20 1.383(4) . ?
C22 C24 1.519(4) . ?
C23 C25 1.511(4) . ?
C28 C33 1.380(4) . ?
C28 C29 1.386(4) . ?
C29 C30 1.380(4) . ?
C30 C31 1.388(3) . ?
C31 C32 1.387(4) . ?
C31 C34 1.532(3) . ?
C32 C33 1.397(4) . ?
C34 Li1 2.440(5) 2_556 ?
C35 C37 1.525(4) . ?
C36 C38 1.504(4) . ?
C100 C101 1.39 . ?
C100 C105 1.39 . ?
C101 C102 1.39 . ?
C102 C103 1.39 . ?
C103 C104 1.39 . ?
C104 C105 1.39 . ?
C105 C106 1.517(11) . ?
C200 C201 1.39 . ?
C200 C205 1.39 . ?
C201 C202 1.39 . ?
C202 C203 1.39 . ?
C203 C204 1.39 . ?
C204 C205 1.39 . ?
C205 C206 1.535(9) . ?
O300 C301 1.404(9) . ?
O300 C304 1.408(9) . ?
C301 C302 1.51(2) . ?
C302 C303 1.556(13) . ?
C303 C304 1.496(15) . ?

loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle
 _geom_angle_site_symmetry_1
 _geom_angle_site_symmetry_3
 _geom_angle_publ_flag
O2 Li1 O4 102.4(2) . . ?
O2 Li1 O6 96.3(2) . 2_556 ?
O4 Li1 O6 120.1(2) . 2_556 ?
O2 Li1 N5 134.1(2) . 2_556 ?
O4 Li1 N5 123.0(2) . 2_556 ?
O6 Li1 N5 68.1(2) 2_556 2_556 ?
O2 Li1 C34 127.7(2) . 2_556 ?
O4 Li1 C34 116.3(2) . 2_556 ?
O6 Li1 C34 34.34(10) 2_556 2_556 ?
N5 Li1 C34 37.86(11) 2_556 2_556 ?
O2 Li1 Li2 48.59(14) . 2_556 ?
O4 Li1 Li2 120.5(2) . 2_556 ?
O6 Li1 Li2 47.80(13) 2_556 2_556 ?
N5 Li1 Li2 105.2(2) 2_556 2_556 ?
C34 Li1 Li2 80.9(2) 2_556 2_556 ?
O2 Li1 Li3 53.70(15) . . ?
O4 Li1 Li3 48.76(14) . . ?
O6 Li1 Li3 117.4(2) 2_556 . ?
N5 Li1 Li3 171.3(2) 2_556 . ?
C34 Li1 Li3 144.3(2) 2_556 . ?
Li2 Li1 Li3 83.1(2) 2_556 . ?
O2 Li1 Li3 90.3(2) . 2_556 ?
O4 Li1 Li3 91.2(2) . 2_556 ?
O6 Li1 Li3 32.03(11) 2_556 2_556 ?
N5 Li1 Li3 94.8(2) 2_556 2_556 ?
C34 Li1 Li3 56.99(14) 2_556 2_556 ?
Li2 Li1 Li3 49.13(14) 2_556 2_556 ?
Li3 Li1 Li3 88.6(2) . 2_556 ?
O2 Li1 Li2 93.3(2) . . ?
O4 Li1 Li2 32.35(11) . . ?
O6 Li1 Li2 91.0(2) 2_556 . ?
N5 Li1 Li2 128.3(2) 2_556 . ?
C34 Li1 Li2 101.1(2) 2_556 . ?
Li2 Li1 Li2 91.1(2) 2_556 . ?
Li3 Li1 Li2 47.50(14) . . ?
Li3 Li1 Li2 59.90(14) 2_556 . ?
O6 Li2 O2 101.6(2) . 2_556 ?
O6 Li2 O4 96.6(2) . . ?
O2 Li2 O4 118.5(2) 2_556 . ?
O6 Li2 N3 132.1(2) . . ?
O2 Li2 N3 125.9(2) 2_556 . ?
O4 Li2 N3 67.6(2) . . ?
O6 Li2 Li3 48.52(15) . . ?
O2 Li2 Li3 118.7(2) 2_556 . ?
O4 Li2 Li3 48.12(14) . . ?
N3 Li2 Li3 103.8(2) . . ?
O6 Li2 Li1 52.90(15) . 2_556 ?
O2 Li2 Li1 48.82(14) 2_556 2_556 ?
O4 Li2 Li1 116.2(2) . 2_556 ?
N3 Li2 Li1 174.3(2) . 2_556 ?
Li3 Li2 Li1 81.7(2) . 2_556 ?
O6 Li2 Li3 92.2(2) . 2_556 ?
O2 Li2 Li3 34.45(12) 2_556 2_556 ?
O4 Li2 Li3 87.3(2) . 2_556 ?
N3 Li2 Li3 129.4(2) . 2_556 ?
Li3 Li2 Li3 87.6(2) . 2_556 ?
Li1 Li2 Li3 48.45(14) 2_556 2_556 ?
O6 Li2 Li1 89.7(2) . . ?
O2 Li2 Li1 91.9(2) 2_556 . ?
O4 Li2 Li1 29.84(11) . . ?
N3 Li2 Li1 93.7(2) . . ?
Li3 Li2 Li1 47.58(14) . . ?
Li1 Li2 Li1 88.9(2) 2_556 . ?
Li3 Li2 Li1 58.46(14) 2_556 . ?
O6 Li3 O4 101.7(2) . . ?
O6 Li3 O2 123.6(2) . . ?
O4 Li3 O2 96.7(2) . . ?
O6 Li3 N1 124.6(2) . . ?
O4 Li3 N1 132.6(2) . . ?
O2 Li3 N1 67.7(2) . . ?
O6 Li3 Li2 48.51(15) . . ?
O4 Li3 Li2 53.3(2) . . ?
O2 Li3 Li2 120.7(2) . . ?
N1 Li3 Li2 170.8(2) . . ?
O6 Li3 Li1 122.5(2) . . ?
O4 Li3 Li1 48.80(14) . . ?
O2 Li3 Li1 48.00(14) . . ?
N1 Li3 Li1 104.2(2) . . ?
Li2 Li3 Li1 84.9(2) . . ?
O6 Li3 Li1 34.83(12) . 2_556 ?
O4 Li3 Li1 93.0(2) . 2_556 ?
O2 Li3 Li1 92.0(2) . 2_556 ?
N1 Li3 Li1 130.3(2) . 2_556 ?
Li2 Li3 Li1 49.20(14) . 2_556 ?
Li1 Li3 Li1 91.4(2) . 2_556 ?
O6 Li3 Li2 95.5(2) . 2_556 ?
O4 Li3 Li2 90.3(2) . 2_556 ?
O2 Li3 Li2 31.32(11) . 2_556 ?
N1 Li3 Li2 94.5(2) . 2_556 ?
Li2 Li3 Li2 92.4(2) . 2_556 ?
Li1 Li3 Li2 48.44(14) . 2_556 ?
Li1 Li3 Li2 61.64(15) 2_556 2_556 ?
C2 O1 C1 117.5(2) . . ?
C8 O2 Li2 120.9(2) . 2_556 ?
C8 O2 Li1 156.4(2) . . ?
Li2 O2 Li1 82.6(2) 2_556 . ?
C8 O2 Li3 88.5(2) . . ?
Li2 O2 Li3 114.2(2) 2_556 . ?
Li1 O2 Li3 78.3(2) . . ?
C15 O3 C14 117.8(2) . . ?
C21 O4 Li3 156.0(2) . . ?
C21 O4 Li1 121.5(2) . . ?
Li3 O4 Li1 82.4(2) . . ?
C21 O4 Li2 89.4(2) . . ?
Li3 O4 Li2 78.6(2) . . ?
Li1 O4 Li2 117.8(2) . . ?
C28 O5 C27 117.3(2) . . ?
C34 O6 Li2 158.3(2) . . ?
C34 O6 Li3 118.7(2) . . ?
Li2 O6 Li3 83.0(2) . . ?
C34 O6 Li1 89.5(2) . 2_556 ?
Li2 O6 Li1 79.3(2) . 2_556 ?
Li3 O6 Li1 113.1(2) . 2_556 ?
C10 N1 C9 108.7(2) . . ?
C10 N1 C8 113.8(2) . . ?
C9 N1 C8 113.8(2) . . ?
C10 N1 Li3 129.5(2) . . ?
C9 N1 Li3 106.5(2) . . ?
C8 N1 Li3 82.4(2) . . ?
C11 N2 C13 110.6(2) . . ?
C11 N2 C12 109.2(2) . . ?
C13 N2 C12 109.6(2) . . ?
C22 N3 C23 109.2(2) . . ?
C22 N3 C21 113.0(2) . . ?
C23 N3 C21 113.5(2) . . ?
C22 N3 Li2 129.6(2) . . ?
C23 N3 Li2 107.3(2) . . ?
C21 N3 Li2 81.8(2) . . ?
C24 N4 C25 108.6(2) . . ?
C24 N4 C26 111.2(3) . . ?
C25 N4 C26 110.5(3) . . ?
C36 N5 C35 109.6(2) . . ?
C36 N5 C34 112.8(2) . . ?
C35 N5 C34 113.2(2) . . ?
C36 N5 Li1 128.1(2) . 2_556 ?
C35 N5 Li1 108.8(2) . 2_556 ?
C34 N5 Li1 81.6(2) . 2_556 ?
C38 N6 C39 110.7(3) . . ?
C38 N6 C37 109.1(2) . . ?
C39 N6 C37 110.8(3) . . ?
O1 C2 C7 124.6(2) . . ?
O1 C2 C3 115.6(2) . . ?
C7 C2 C3 119.8(2) . . ?
C4 C3 C2 120.0(2) . . ?
C3 C4 C5 121.3(2) . . ?
C6 C5 C4 118.0(2) . . ?
C6 C5 C8 121.8(2) . . ?
C4 C5 C8 120.1(2) . . ?
C5 C6 C7 121.7(2) . . ?
C2 C7 C6 119.2(2) . . ?
O2 C8 N1 107.8(2) . . ?
O2 C8 C5 114.2(2) . . ?
N1 C8 C5 113.5(2) . . ?
N1 C9 C11 109.4(2) . . ?
N1 C10 C12 109.8(2) . . ?
N2 C11 C9 111.3(2) . . ?
N2 C12 C10 110.8(2) . . ?
O3 C15 C20 115.5(2) . . ?
O3 C15 C16 125.0(2) . . ?
C20 C15 C16 119.5(2) . . ?
C15 C16 C17 119.1(2) . . ?
C18 C17 C16 122.4(2) . . ?
C17 C18 C19 117.6(2) . . ?
C17 C18 C21 121.9(2) . . ?
C19 C18 C21 120.5(2) . . ?
C20 C19 C18 121.1(2) . . ?
C19 C20 C15 120.3(2) . . ?
O4 C21 N3 108.0(2) . . ?
O4 C21 C18 113.0(2) . . ?
N3 C21 C18 114.3(2) . . ?
N3 C22 C24 110.1(2) . . ?
N3 C23 C25 110.1(2) . . ?
N4 C24 C22 110.3(2) . . ?
N4 C25 C23 110.5(2) . . ?
O5 C28 C33 124.9(2) . . ?
O5 C28 C29 115.1(2) . . ?
C33 C28 C29 120.0(2) . . ?
C30 C29 C28 120.0(2) . . ?
C29 C30 C31 121.5(2) . . ?
C32 C31 C30 117.6(2) . . ?
C32 C31 C34 121.2(2) . . ?
C30 C31 C34 121.2(2) . . ?
C31 C32 C33 121.8(2) . . ?
C28 C33 C32 119.0(2) . . ?
O6 C34 N5 107.9(2) . . ?
O6 C34 C31 114.0(2) . . ?
N5 C34 C31 113.9(2) . . ?
O6 C34 Li1 56.12(14) . 2_556 ?
N5 C34 Li1 60.5(2) . 2_556 ?
C31 C34 Li1 160.3(2) . 2_556 ?
N5 C35 C37 109.8(2) . . ?
N5 C36 C38 110.2(2) . . ?
N6 C37 C35 110.5(2) . . ?
N6 C38 C36 110.8(2) . . ?
C101 C100 C105 120.0 . . ?
C102 C101 C100 120.0 . . ?
C103 C102 C101 120.0 . . ?
C104 C103 C102 120.0 . . ?
C103 C104 C105 120.0 . . ?
C104 C105 C100 120.0 . . ?
C104 C105 C106 115.7(7) . . ?
C100 C105 C106 123.6(7) . . ?
C201 C200 C205 120.0 . . ?
C202 C201 C200 120.0 . . ?
C201 C202 C203 120.0 . . ?
C202 C203 C204 120.0 . . ?
C203 C204 C205 120.0 . . ?
C204 C205 C200 120.0 . . ?
C204 C205 C206 119.7(5) . . ?
C200 C205 C206 120.3(5) . . ?
C301 O300 C304 106.7(6) . . ?
O300 C301 C302 108.8(7) . . ?
C301 C302 C303 97.4(8) . . ?
C304 C303 C302 105.0(11) . . ?
O300 C304 C303 108.7(8) . . ?

_refine_diff_density_max    0.512
_refine_diff_density_min   -0.368
_refine_diff_density_rms    0.044


data_andy1

_audit_creation_method            SHELXL
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_formula_moiety          ?
_chemical_formula_structural      ?
_chemical_formula_analytical      ?
_chemical_formula_sum             'C92 H142 Li6 N12 O6'
_chemical_formula_weight          1553.82
_chemical_melting_point           ?
_chemical_compound_source         ?

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'C'  'C'   0.0033   0.0016
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H'  'H'   0.0000   0.0000
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Li'  'Li'  -0.0003   0.0001
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O'  'O'   0.0106   0.0060
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N'  'N'   0.0061   0.0033
 '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                    12.367(10)
_cell_length_b                    15.022(11)
_cell_length_c                    15.256(11)
_cell_angle_alpha                 108.09(5)
_cell_angle_beta                  112.31(6)
_cell_angle_gamma                 101.34(6)
_cell_volume                      2327.4(30)
_cell_formula_units_Z             1
_cell_measurement_temperature     153(2)
_cell_measurement_reflns_used     ?
_cell_measurement_theta_min       ?
_cell_measurement_theta_max       ?

_exptl_crystal_description        Block
_exptl_crystal_colour             ?
_exptl_crystal_size_max           0.20
_exptl_crystal_size_mid           0.15
_exptl_crystal_size_min           0.10
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.109
_exptl_crystal_density_method     ?
_exptl_crystal_F_000              844
_exptl_absorpt_coefficient_mu     0.068
_exptl_absorpt_correction_type    ?
_exptl_absorpt_correction_T_min   ?
_exptl_absorpt_correction_T_max   ?

_exptl_special_details
;
 ?
;

_diffrn_ambient_temperature       153(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        'Stoe AED four-circle diffractometer'
_diffrn_measurement_method        ?
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             6450
_diffrn_reflns_av_R_equivalents   0.3907
_diffrn_reflns_av_sigmaI/netI     0.0875
_diffrn_reflns_limit_h_min        -13
_diffrn_reflns_limit_h_max        13
_diffrn_reflns_limit_k_min        -16
_diffrn_reflns_limit_k_max        15
_diffrn_reflns_limit_l_min        -13
_diffrn_reflns_limit_l_max        16
_diffrn_reflns_theta_min          3.53
_diffrn_reflns_theta_max          22.50
_reflns_number_total              6057
_reflns_number_observed           3381
_reflns_observed_criterion        >2sigma(I)

_computing_data_collection        ?
_computing_cell_refinement        ?
_computing_data_reduction         ?
_computing_structure_solution     'SHELXS-86 (Sheldrick, 1990)'
_computing_structure_refinement   'SHELXL-93 (Sheldrick, 1993)'
_computing_molecular_graphics     ?
_computing_publication_material   ?

_refine_special_details
;
 Refinement on F^2^ for ALL reflections except for 22 with very negative F^2^
 or flagged by the user for potential systematic errors.  Weighted R-factors
 wR and all goodnesses 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 observed criterion
 of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs 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^)+(0.0411P)^2^+12.3339P] 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     ?
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          6035
_refine_ls_number_parameters      503
_refine_ls_number_restraints      8
_refine_ls_R_factor_all           0.1810
_refine_ls_R_factor_obs           0.1063
_refine_ls_wR_factor_all          0.2933
_refine_ls_wR_factor_obs          0.2279
_refine_ls_goodness_of_fit_all    1.099
_refine_ls_goodness_of_fit_obs    1.223
_refine_ls_restrained_S_all       1.150
_refine_ls_restrained_S_obs       1.222
_refine_ls_shift/esd_max          0.000
_refine_ls_shift/esd_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_thermal_displace_type
 _atom_site_occupancy
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_group
Li1 Li 0.4574(12) 0.6369(9) 0.0522(9) 0.047(3) Uani 1 d . .
Li2 Li 0.6620(12) 0.6074(9) 0.1181(9) 0.045(3) Uani 1 d . .
Li3 Li 0.5185(12) 0.4529(8) 0.1074(9) 0.046(3) Uani 1 d . .
O1 O 0.5312(4) 0.5959(3) 0.1579(3) 0.0386(12) Uani 1 d . .
O2 O 0.5922(4) 0.6607(3) 0.0158(4) 0.0409(13) Uani 1 d . .
O3 O 0.3346(4) 0.5226(3) -0.0867(4) 0.0398(12) Uani 1 d . .
N1 N 0.5128(6) 0.5034(4) 0.2514(5) 0.046(2) Uani 1 d . .
N2 N 0.6107(8) 0.3566(6) 0.4024(6) 0.049(2) Uiso 0.866(13) d PDU 3
N2' N 0.5207(55) 0.3176(26) 0.3651(37) 0.058(9) Uiso 0.134(13) d PDU 4
N3 N 0.8033(6) 0.7362(4) 0.1396(5) 0.050(2) Uani 1 d . .
N4 N 1.0929(11) 0.9045(9) 0.3835(10) 0.064(4) Uiso 0.490(11) d PDU 1
N4' N 1.0597(12) 0.8769(8) 0.4169(8) 0.053(4) Uiso 0.510(11) d PDU 2
N5 N 0.2916(6) 0.6681(4) -0.0305(4) 0.040(2) Uani 1 d . .
N6 N 0.1989(7) 0.8547(5) 0.1297(6) 0.058(2) Uani 1 d . .
C1 C 0.7467(11) 0.7545(7) 0.4817(7) 0.100(4) Uani 1 d . .
H1A H 0.7909(28) 0.7578(57) 0.4407(30) 0.150 Uiso 1 calc R .
H1B H 0.7389(11) 0.6921(28) 0.4908(53) 0.150 Uiso 1 calc R .
H1C H 0.7938(28) 0.8119(33) 0.5504(25) 0.150 Uiso 1 calc R .
C2 C 0.6188(11) 0.7567(6) 0.4253(7) 0.067(3) Uani 1 d . .
C3 C 0.5820(14) 0.8293(6) 0.4756(8) 0.085(4) Uani 1 d . .
H3A H 0.6388(14) 0.8757(6) 0.5460(8) 0.102 Uiso 1 calc R .
C4 C 0.4706(15) 0.8372(7) 0.4297(10) 0.094(4) Uani 1 d . .
H4A H 0.4491(15) 0.8879(7) 0.4673(10) 0.113 Uiso 1 calc R .
C5 C 0.3857(10) 0.7699(7) 0.3255(8) 0.072(3) Uani 1 d . .
H5A H 0.3055(10) 0.7734(7) 0.2913(8) 0.086 Uiso 1 calc R .
C6 C 0.4223(10) 0.6984(6) 0.2741(7) 0.063(3) Uani 1 d . .
H6A H 0.3663(10) 0.6541(6) 0.2028(7) 0.075 Uiso 1 calc R .
C7 C 0.5368(8) 0.6878(5) 0.3213(6) 0.045(2) Uani 1 d . .
C8 C 0.5671(8) 0.6059(5) 0.2583(6) 0.045(2) Uani 1 d . .
H8A H 0.6602(8) 0.6254(5) 0.2939(6) 0.054 Uiso 1 calc R .
C9 C 0.3779(8) 0.4717(6) 0.2141(7) 0.058(2) Uani 1 d . .
H9A H 0.3386(10) 0.4893(35) 0.1560(27) 0.087 Uiso 1 calc R .
H9B H 0.3614(8) 0.5056(30) 0.2713(13) 0.087 Uiso 1 calc R .
H9C H 0.3430(11) 0.3990(8) 0.1902(38) 0.087 Uiso 1 calc R .
C10 C 0.5762(9) 0.4905(6) 0.3454(7) 0.059(2) Uani 1 d . .
H10A H 0.5475(9) 0.5199(6) 0.3962(7) 0.071 Uiso 1 calc R 3
H10B H 0.6675(9) 0.5260(6) 0.3778(7) 0.071 Uiso 1 calc R 3
C11 C 0.5480(10) 0.3769(6) 0.3186(7) 0.071(3) Uani 0.866(13) d PD 3
H11A H 0.4569(10) 0.3432(6) 0.2898(7) 0.086 Uiso 0.866(13) calc PR 3
H11B H 0.5704(10) 0.3475(6) 0.2632(7) 0.086 Uiso 0.866(13) calc PR 3
C11' C 0.5480(10) 0.3769(6) 0.3186(7) 0.071(3) Uani 0.134(13) d P 4
H11C H 0.4776(12) 0.3430(8) 0.2464(10) 0.086 Uiso 0.134(13) calc PR 4
H11D H 0.6213(12) 0.3654(8) 0.3121(10) 0.086 Uiso 0.134(13) calc PR 4
C12 C 0.5954(12) 0.2508(8) 0.3665(10) 0.069(3) Uiso 0.866(13) d PD 3
H12A H 0.6434(56) 0.2381(13) 0.4263(14) 0.103 Uiso 0.866(13) calc PR 3
H12B H 0.6258(66) 0.2332(16) 0.3151(45) 0.103 Uiso 0.866(13) calc PR 3
H12C H 0.5066(14) 0.2099(8) 0.3341(52) 0.103 Uiso 0.866(13) calc PR 3
C12' C 0.5269(72) 0.2213(35) 0.3118(55) 0.059(20) Uiso 0.134(13) d PD 4
H12D H 0.4834(346) 0.1705(75) 0.3266(269) 0.089 Uiso 0.134(13) calc PR 4
H12E H 0.6146(73) 0.2269(90) 0.3368(244) 0.089 Uiso 0.134(13) calc PR 4
H12F H 0.4868(349) 0.2017(151) 0.2362(61) 0.089 Uiso 0.134(13) calc PR 4
C13 C 0.5681(11) 0.3809(8) 0.4795(8) 0.060(3) Uiso 0.866(13) d PD 3
H13A H 0.5984(58) 0.3494(44) 0.5268(36) 0.090 Uiso 0.866(13) calc PR 3
H13B H 0.4764(11) 0.3559(50) 0.4444(9) 0.090 Uiso 0.866(13) calc PR 3
H13C H 0.6005(57) 0.4538(8) 0.5198(38) 0.090 Uiso 0.866(13) calc PR 3
C13' C 0.4873(64) 0.3549(52) 0.4460(42) 0.052(17) Uiso 0.134(13) d PD 4
H13D H 0.4458(347) 0.2987(62) 0.4555(222) 0.078 Uiso 0.134(13) calc PR 4
H13E H 0.4304(305) 0.3905(259) 0.4261(150) 0.078 Uiso 0.134(13) calc PR 4
H13F H 0.5630(74) 0.4010(249) 0.5116(86) 0.078 Uiso 0.134(13) calc PR 4
C14 C 0.6685(10) 0.9130(8) -0.0117(7) 0.086(3) Uani 1 d . .
H14A H 0.6142(50) 0.8486(21) -0.0725(16) 0.129 Uiso 1 calc R .
H14B H 0.7560(18) 0.9233(53) 0.0052(21) 0.129 Uiso 1 calc R .
H14C H 0.6467(63) 0.9673(34) -0.0277(35) 0.129 Uiso 1 calc R .
C15 C 0.6504(9) 0.9124(6) 0.0830(7) 0.067(3) Uani 1 d . .
C16 C 0.6182(10) 0.9891(7) 0.1326(9) 0.080(3) Uani 1 d . .
H16A H 0.6079(10) 1.0395(7) 0.1083(9) 0.097 Uiso 1 calc R .
C17 C 0.6012(9) 0.9916(7) 0.2188(9) 0.077(3) Uani 1 d . .
H17A H 0.5812(9) 1.0449(7) 0.2541(9) 0.092 Uiso 1 calc R .
C18 C 0.6130(8) 0.9190(6) 0.2524(7) 0.062(2) Uani 1 d . .
H18A H 0.6009(8) 0.9212(6) 0.3109(7) 0.075 Uiso 1 calc R .
C19 C 0.6426(8) 0.8415(6) 0.2018(6) 0.055(2) Uani 1 d . .
H19A H 0.6483(8) 0.7897(6) 0.2246(6) 0.066 Uiso 1 calc R .
C20 C 0.6648(7) 0.8380(5) 0.1164(6) 0.043(2) Uani 1 d . .
C21 C 0.6937(8) 0.7500(6) 0.0637(6) 0.049(2) Uani 1 d . .
H21A H 0.7136(8) 0.7606(6) 0.0092(6) 0.059 Uiso 1 calc R .
C22 C 0.8517(8) 0.6750(6) 0.0776(7) 0.060(2) Uani 1 d . .
H22A H 0.7834(13) 0.6127(20) 0.0221(28) 0.090 Uiso 1 calc R .
H22B H 0.9176(36) 0.6589(35) 0.1235(11) 0.090 Uiso 1 calc R .
H22C H 0.8862(48) 0.7129(18) 0.0464(36) 0.090 Uiso 1 calc R .
C23 C 0.9067(8) 0.8280(6) 0.2230(7) 0.064(3) Uani 1 d . .
H23A H 0.8729(8) 0.8757(6) 0.2549(7) 0.076 Uiso 1 calc R 1
H23B H 0.9521(8) 0.8598(6) 0.1930(7) 0.076 Uiso 1 calc R 1
C24 C 0.9981(8) 0.8058(6) 0.3080(7) 0.069(3) Uani 0.490(11) d PD 1
H24A H 0.9555(8) 0.7755(6) 0.3407(7) 0.083 Uiso 0.490(11) calc PR 1
H24B H 1.0356(8) 0.7600(6) 0.2786(7) 0.083 Uiso 0.490(11) calc PR 1
C24' C 0.9981(8) 0.8058(6) 0.3080(7) 0.069(3) Uani 0.510(11) d P 2
H24C H 0.9517(20) 0.7411(15) 0.3030(16) 0.083 Uiso 0.510(11) calc PR 2
H24D H 1.0645(20) 0.7953(15) 0.2894(16) 0.083 Uiso 0.510(11) calc PR 2
C25 C 1.0508(20) 0.9636(15) 0.4497(16) 0.086(7) Uiso 0.490(11) d PD 1
H25A H 1.0229(128) 1.0110(77) 0.4230(67) 0.129 Uiso 0.490(11) calc PR 1
H25B H 1.1199(43) 1.0008(85) 0.5213(29) 0.129 Uiso 0.490(11) calc PR 1
H25C H 0.9811(91) 0.9191(18) 0.4495(92) 0.129 Uiso 0.490(11) calc PR 1
C25' C 1.1421(12) 0.9646(11) 0.4236(14) 0.068(6) Uiso 0.510(11) d PD 2
H25D H 1.1813(26) 1.0182(10) 0.4945(19) 0.102 Uiso 0.510(11) calc PR 2
H25E H 1.0936(12) 0.9874(20) 0.3733(27) 0.102 Uiso 0.510(11) calc PR 2
H25F H 1.2070(16) 0.9477(10) 0.4076(16) 0.102 Uiso 0.510(11) calc PR 2
C26 C 1.1969(12) 0.8836(12) 0.4484(16) 0.087(7) Uiso 0.490(11) d PRD 1
H26A H 1.2255(15) 0.8429(10) 0.4044(16) 0.131 Uiso 0.490(11) calc PR 1
H26B H 1.1695(12) 0.8470(12) 0.4838(14) 0.131 Uiso 0.490(11) calc PR 1
H26C H 1.2658(13) 0.9469(12) 0.5007(13) 0.131 Uiso 0.490(11) calc PR 1
C26' C 1.1318(16) 0.8446(13) 0.4932(13) 0.068(6) Uiso 0.510(11) d PD 2
H26D H 1.0764(26) 0.7852(51) 0.4890(62) 0.101 Uiso 0.510(11) calc PR 2
H26E H 1.1699(87) 0.8987(33) 0.5637(15) 0.101 Uiso 0.510(11) calc PR 2
H26F H 1.1977(68) 0.8281(82) 0.4783(54) 0.101 Uiso 0.510(11) calc PR 2
C27 C -0.0421(8) 0.4904(7) -0.1375(7) 0.070(3) Uani 1 d . .
H27A H 0.0131(35) 0.4741(45) -0.0839(26) 0.105 Uiso 1 calc R .
H27B H -0.1281(22) 0.4434(34) -0.1705(11) 0.105 Uiso 1 calc R .
H27C H -0.0390(55) 0.5589(14) -0.1050(35) 0.105 Uiso 1 calc R .
C28 C 0.0004(8) 0.4822(6) -0.2193(7) 0.055(2) Uani 1 d . .
C29 C -0.0916(9) 0.4387(6) -0.3231(7) 0.065(3) Uani 1 d . .
H29A H -0.1768(9) 0.4154(6) -0.3386(7) 0.077 Uiso 1 calc R .
C30 C -0.0645(9) 0.4279(7) -0.4039(8) 0.075(3) Uani 1 d . .
H30A H -0.1301(9) 0.4009(7) -0.4737(8) 0.090 Uiso 1 calc R .
C31 C 0.0593(10) 0.4565(7) -0.3834(6) 0.068(3) Uani 1 d . .
H31A H 0.0796(10) 0.4484(7) -0.4388(6) 0.082 Uiso 1 calc R .
C32 C 0.1536(8) 0.4974(6) -0.2802(6) 0.050(2) Uani 1 d . .
H32A H 0.2385(8) 0.5162(6) -0.2660(6) 0.060 Uiso 1 calc R .
C33 C 0.1269(7) 0.5115(5) -0.1974(5) 0.041(2) Uani 1 d . .
C34 C 0.2374(7) 0.5550(5) -0.0871(6) 0.043(2) Uani 1 d . .
H34A H 0.2068(7) 0.5295(5) -0.0444(6) 0.052 Uiso 1 calc R .
C35 C 0.3246(7) 0.7152(5) -0.0922(6) 0.047(2) Uani 1 d . .
H35A H 0.3626(41) 0.6766(21) -0.1279(30) 0.071 Uiso 1 calc R .
H35B H 0.3843(35) 0.7839(14) -0.0458(7) 0.071 Uiso 1 calc R .
H35C H 0.2489(10) 0.7166(32) -0.1442(25) 0.071 Uiso 1 calc R .
C36 C 0.2083(7) 0.7098(5) 0.0027(6) 0.046(2) Uani 1 d . .
H36A H 0.1736(7) 0.6687(5) 0.0321(6) 0.055 Uiso 1 calc R .
H36B H 0.1375(7) 0.7061(5) -0.0591(6) 0.055 Uiso 1 calc R .
C37 C 0.2760(8) 0.8181(6) 0.0841(7) 0.056(2) Uani 1 d . .
H37A H 0.3545(8) 0.8236(6) 0.1406(7) 0.067 Uiso 1 calc R .
H37B H 0.2986(8) 0.8609(6) 0.0513(7) 0.067 Uiso 1 calc R .
C38 C 0.0968(9) 0.8673(7) 0.0549(8) 0.071(3) Uani 1 d . .
H38A H 0.0419(31) 0.8023(10) -0.0047(23) 0.106 Uiso 1 calc R .
H38B H 0.1298(10) 0.9139(34) 0.0305(35) 0.106 Uiso 1 calc R .
H38C H 0.0492(34) 0.8944(42) 0.0880(15) 0.106 Uiso 1 calc R .
C39 C 0.2773(9) 0.9519(6) 0.2208(6) 0.071(3) Uani 1 d . .
H39A H 0.3473(33) 0.9441(11) 0.2722(22) 0.107 Uiso 1 calc R .
H39B H 0.2269(17) 0.9757(22) 0.2527(29) 0.107 Uiso 1 calc R .
H39C H 0.3097(47) 1.0007(13) 0.1984(10) 0.107 Uiso 1 calc R .
C201 C 0.0661(15) 0.7790(12) -0.3047(13) 0.097(8) Uiso 0.50 d PG 5
H20A H 0.1213(15) 0.7694(12) -0.3333(13) 0.116 Uiso 0.50 calc PR 5
C202 C -0.0084(17) 0.6985(9) -0.3022(13) 0.099(8) Uiso 0.50 d PG 5
H20B H -0.0041(24) 0.6339(11) -0.3290(19) 0.119 Uiso 0.50 calc PR 5
C203 C -0.0891(15) 0.7125(8) -0.2604(13) 0.077(6) Uiso 0.50 d PG 5
H20C H -0.1401(20) 0.6575(10) -0.2586(18) 0.093 Uiso 0.50 calc PR 5
C204 C -0.0954(13) 0.8071(10) -0.2211(12) 0.075(6) Uiso 0.50 d PG 5
C205 C -0.0208(14) 0.8876(8) -0.2236(12) 0.057(5) Uiso 0.50 d PG 5
H20D H -0.0251(21) 0.9522(9) -0.1967(17) 0.069 Uiso 0.50 calc PR 5
C206 C 0.0599(14) 0.8736(10) -0.2654(12) 0.077(6) Uiso 0.50 d PG 5
H20E H 0.1108(19) 0.9286(12) -0.2672(18) 0.092 Uiso 0.50 calc PR 5
C207 C -0.1703(24) 0.8282(19) -0.1699(21) 0.112(8) Uiso 0.50 d P 5
H20F H -0.2301(116) 0.8547(128) -0.2068(86) 0.167 Uiso 0.50 calc PR 5
H20G H -0.1159(28) 0.8779(104) -0.0973(45) 0.167 Uiso 0.50 calc PR 5
H20H H -0.2160(134) 0.7664(33) -0.1709(128) 0.167 Uiso 0.50 calc PR 5
C301 C -0.1528(17) 0.7862(15) -0.2135(15) 0.122(10) Uiso 0.50 d PG 6
H30B H -0.2119(17) 0.7881(15) -0.1880(15) 0.147 Uiso 0.50 calc PR 6
C302 C -0.1457(15) 0.6949(11) -0.2646(14) 0.101(8) Uiso 0.50 d PG 6
H30C H -0.1998(21) 0.6344(14) -0.2739(21) 0.121 Uiso 0.50 calc PR 6
C303 C -0.0593(16) 0.6921(9) -0.3019(12) 0.068(5) Uiso 0.50 d PG 6
H30D H -0.0544(23) 0.6297(10) -0.3368(18) 0.082 Uiso 0.50 calc PR 6
C304 C 0.0199(14) 0.7807(11) -0.2883(13) 0.085(6) Uiso 0.50 d PG 6
C305 C 0.0127(16) 0.8720(9) -0.2372(14) 0.083(7) Uiso 0.50 d PG 6
H30E H 0.0668(22) 0.9325(11) -0.2279(20) 0.100 Uiso 0.50 calc PR 6
C306 C -0.0736(19) 0.8747(11) -0.1999(14) 0.117(9) Uiso 0.50 d PG 6
H30F H -0.0785(27) 0.9371(13) -0.1650(20) 0.140 Uiso 0.50 calc PR 6
C307 C 0.1057(26) 0.7718(21) -0.3384(22) 0.126(9) Uiso 0.50 d P 6
H30G H 0.1378(149) 0.7185(103) -0.3307(138) 0.188 Uiso 0.50 calc PR 6
H30H H 0.1758(102) 0.8355(51) -0.3038(104) 0.188 Uiso 0.50 calc PR 6
H30I H 0.0583(54) 0.7555(146) -0.4129(40) 0.188 Uiso 0.50 calc PR 6

loop_
 _atom_site_aniso_label
 _atom_site_aniso_U_11
 _atom_site_aniso_U_22
 _atom_site_aniso_U_33
 _atom_site_aniso_U_23
 _atom_site_aniso_U_13
 _atom_site_aniso_U_12
Li1 0.050(8) 0.051(8) 0.026(7) 0.008(6) 0.016(6) 0.005(7)
Li2 0.043(8) 0.041(7) 0.037(7) 0.008(6) 0.017(6) 0.005(6)
Li3 0.055(9) 0.030(6) 0.033(7) -0.001(6) 0.019(7) 0.005(6)
O1 0.042(3) 0.042(3) 0.030(3) 0.014(2) 0.018(2) 0.012(2)
O2 0.037(3) 0.026(3) 0.036(3) 0.001(2) 0.014(3) -0.006(2)
O3 0.039(3) 0.036(3) 0.035(3) 0.006(2) 0.017(3) 0.006(2)
N1 0.063(5) 0.035(4) 0.041(4) 0.013(3) 0.032(4) 0.011(3)
N3 0.046(4) 0.031(3) 0.050(4) 0.002(3) 0.020(4) 0.000(3)
N5 0.047(4) 0.032(3) 0.038(4) 0.009(3) 0.024(3) 0.010(3)
N6 0.082(6) 0.037(4) 0.058(5) 0.013(4) 0.044(5) 0.018(4)
C1 0.123(11) 0.062(7) 0.041(6) -0.002(5) -0.003(7) 0.012(7)
C2 0.120(9) 0.033(5) 0.038(5) 0.011(4) 0.037(6) 0.015(5)
C3 0.163(13) 0.027(5) 0.053(7) 0.005(5) 0.054(8) 0.020(7)
C4 0.191(15) 0.048(6) 0.098(10) 0.036(7) 0.112(11) 0.054(9)
C5 0.095(8) 0.057(6) 0.079(7) 0.026(6) 0.059(7) 0.026(6)
C6 0.090(8) 0.042(5) 0.064(6) 0.011(5) 0.054(6) 0.018(5)
C7 0.069(6) 0.026(4) 0.037(5) 0.009(4) 0.033(5) 0.006(4)
C8 0.050(5) 0.033(4) 0.041(5) 0.011(4) 0.022(4) 0.000(4)
C9 0.061(6) 0.034(4) 0.065(6) 0.008(4) 0.035(5) 0.000(4)
C10 0.088(7) 0.045(5) 0.060(6) 0.022(4) 0.051(6) 0.022(5)
C11 0.105(8) 0.059(6) 0.061(6) 0.020(5) 0.051(6) 0.036(6)
C11' 0.105(8) 0.059(6) 0.061(6) 0.020(5) 0.051(6) 0.036(6)
C14 0.079(8) 0.087(7) 0.064(7) 0.044(6) 0.013(6) -0.001(6)
C15 0.071(7) 0.036(5) 0.071(6) 0.022(5) 0.024(6) -0.002(5)
C16 0.078(8) 0.039(6) 0.094(8) 0.024(6) 0.022(7) 0.006(5)
C17 0.071(7) 0.040(5) 0.089(8) 0.010(5) 0.026(6) 0.014(5)
C18 0.074(7) 0.032(5) 0.060(6) 0.006(4) 0.026(5) 0.014(5)
C19 0.066(6) 0.034(5) 0.055(5) 0.014(4) 0.028(5) 0.009(4)
C20 0.037(5) 0.029(4) 0.038(4) 0.013(4) 0.004(4) -0.006(3)
C21 0.053(5) 0.045(5) 0.037(5) 0.014(4) 0.018(4) 0.004(4)
C22 0.059(6) 0.045(5) 0.072(6) 0.015(5) 0.040(5) 0.011(4)
C23 0.055(6) 0.043(5) 0.058(6) 0.000(4) 0.019(5) 0.003(4)
C24 0.045(6) 0.055(6) 0.049(5) -0.012(5) 0.000(5) 0.005(5)
C24' 0.045(6) 0.055(6) 0.049(5) -0.012(5) 0.000(5) 0.005(5)
C27 0.056(6) 0.068(6) 0.080(7) 0.022(5) 0.041(6) 0.009(5)
C28 0.062(6) 0.044(5) 0.052(6) 0.017(4) 0.026(5) 0.013(5)
C29 0.046(6) 0.060(6) 0.058(6) 0.018(5) 0.008(5) 0.009(5)
C30 0.049(7) 0.068(6) 0.053(6) 0.011(5) -0.007(5) 0.003(5)
C31 0.086(8) 0.069(6) 0.032(5) 0.011(5) 0.022(5) 0.022(6)
C32 0.050(5) 0.047(5) 0.041(5) 0.009(4) 0.020(5) 0.012(4)
C33 0.042(5) 0.040(4) 0.029(4) 0.009(4) 0.012(4) 0.008(4)
C34 0.050(5) 0.040(4) 0.043(5) 0.015(4) 0.029(4) 0.014(4)
C35 0.053(5) 0.039(4) 0.047(5) 0.020(4) 0.023(4) 0.012(4)
C36 0.045(5) 0.042(4) 0.042(5) 0.010(4) 0.022(4) 0.010(4)
C37 0.062(6) 0.043(5) 0.062(6) 0.011(4) 0.037(5) 0.017(4)
C38 0.075(7) 0.061(6) 0.087(7) 0.025(5) 0.050(6) 0.029(5)
C39 0.098(8) 0.057(6) 0.043(5) 0.007(5) 0.027(5) 0.035(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
Li1 O1 1.879(14) . ?
Li1 O2 1.951(13) . ?
Li1 O3 2.003(13) . ?
Li1 N5 2.19(2) . ?
Li1 Li2 2.53(2) . ?
Li1 Li3 2.55(2) 2_665 ?
Li1 Li3 3.27(2) . ?
Li1 Li2 3.38(2) 2_665 ?
Li2 O3 1.875(13) 2_665 ?
Li2 O1 1.928(13) . ?
Li2 O2 1.961(14) . ?
Li2 N3 2.178(13) . ?
Li2 Li3 2.55(2) . ?
Li2 Li3 3.01(2) 2_665 ?
Li2 Li1 3.38(2) 2_665 ?
Li3 O2 1.858(12) 2_665 ?
Li3 O3 1.944(14) 2_665 ?
Li3 O1 1.996(13) . ?
Li3 N1 2.123(13) . ?
Li3 Li1 2.55(2) 2_665 ?
Li3 Li2 3.01(2) 2_665 ?
O1 C8 1.373(8) . ?
O2 C21 1.394(8) . ?
O2 Li3 1.858(12) 2_665 ?
O3 C34 1.381(8) . ?
O3 Li2 1.875(13) 2_665 ?
O3 Li3 1.944(14) 2_665 ?
N1 C10 1.445(10) . ?
N1 C9 1.461(10) . ?
N1 C8 1.506(9) . ?
N2 C11 1.382(11) . ?
N2 C13 1.440(11) . ?
N2 C12 1.458(11) . ?
N2' C11' 1.366(14) . ?
N2' C13' 1.435(14) . ?
N2' C12' 1.455(15) . ?
N3 C23 1.462(10) . ?
N3 C22 1.485(9) . ?
N3 C21 1.512(10) . ?
N4 C25 1.451(14) . ?
N4 C26 1.45(2) . ?
N4 C24 1.459(13) . ?
N4' C25' 1.448(13) . ?
N4' C24' 1.449(12) . ?
N4' C26' 1.46(2) . ?
N5 C35 1.465(8) . ?
N5 C36 1.470(9) . ?
N5 C34 1.512(9) . ?
N6 C38 1.437(11) . ?
N6 C39 1.472(10) . ?
N6 C37 1.472(10) . ?
C1 C2 1.500(14) . ?
C2 C3 1.387(13) . ?
C2 C7 1.401(11) . ?
C3 C4 1.34(2) . ?
C4 C5 1.403(15) . ?
C5 C6 1.384(12) . ?
C6 C7 1.390(12) . ?
C7 C8 1.516(10) . ?
C10 C11' 1.558(11) . ?
C10 C11 1.558(11) . ?
C14 C15 1.546(12) . ?
C15 C20 1.380(11) . ?
C15 C16 1.389(13) . ?
C16 C17 1.399(13) . ?
C17 C18 1.352(12) . ?
C18 C19 1.382(11) . ?
C19 C20 1.417(10) . ?
C20 C21 1.505(11) . ?
C23 C24' 1.542(12) . ?
C23 C24 1.542(12) . ?
C27 C28 1.510(11) . ?
C28 C29 1.387(12) . ?
C28 C33 1.412(11) . ?
C29 C30 1.368(12) . ?
C30 C31 1.385(13) . ?
C31 C32 1.393(11) . ?
C32 C33 1.387(10) . ?
C33 C34 1.532(10) . ?
C36 C37 1.520(10) . ?
C201 C202 1.39 . ?
C201 C206 1.39 . ?
C202 C203 1.39 . ?
C203 C204 1.39 . ?
C204 C205 1.39 . ?
C204 C207 1.44(3) . ?
C205 C206 1.39 . ?
C301 C302 1.39 . ?
C301 C306 1.39 . ?
C302 C303 1.39 . ?
C303 C304 1.39 . ?
C304 C305 1.39 . ?
C304 C307 1.53(3) . ?
C305 C306 1.39 . ?

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
O1 Li1 O2 98.9(7) . . ?
O1 Li1 O3 113.5(7) . . ?
O2 Li1 O3 95.0(5) . . ?
O1 Li1 N5 143.5(7) . . ?
O2 Li1 N5 117.5(6) . . ?
O3 Li1 N5 67.4(4) . . ?
O1 Li1 Li2 49.2(4) . . ?
O2 Li1 Li2 49.9(4) . . ?
O3 Li1 Li2 108.8(6) . . ?
N5 Li1 Li2 167.2(6) . . ?
O1 Li1 Li3 110.5(7) . 2_665 ?
O2 Li1 Li3 46.4(4) . 2_665 ?
O3 Li1 Li3 48.7(4) . 2_665 ?
N5 Li1 Li3 96.9(6) . 2_665 ?
Li2 Li1 Li3 72.8(5) . 2_665 ?
O1 Li1 Li3 33.5(3) . . ?
O2 Li1 Li3 92.6(6) . . ?
O3 Li1 Li3 81.5(5) . . ?
N5 Li1 Li3 137.5(6) . . ?
Li2 Li1 Li3 50.1(4) . . ?
Li3 Li1 Li3 82.2(5) 2_665 . ?
O1 Li1 Li2 86.9(5) . 2_665 ?
O2 Li1 Li2 90.3(5) . 2_665 ?
O3 Li1 Li2 28.3(3) . 2_665 ?
N5 Li1 Li2 94.3(5) . 2_665 ?
Li2 Li1 Li2 84.5(5) . 2_665 ?
Li3 Li1 Li2 48.4(4) 2_665 2_665 ?
Li3 Li1 Li2 53.8(4) . 2_665 ?
O3 Li2 O1 99.6(6) 2_665 . ?
O3 Li2 O2 125.8(6) 2_665 . ?
O1 Li2 O2 97.0(6) . . ?
O3 Li2 N3 126.1(7) 2_665 . ?
O1 Li2 N3 132.5(7) . . ?
O2 Li2 N3 68.3(5) . . ?
O3 Li2 Li1 121.2(6) 2_665 . ?
O1 Li2 Li1 47.6(4) . . ?
O2 Li2 Li1 49.6(4) . . ?
N3 Li2 Li1 106.3(6) . . ?
O3 Li2 Li3 49.3(4) 2_665 . ?
O1 Li2 Li3 50.7(4) . . ?
O2 Li2 Li3 118.4(7) . . ?
N3 Li2 Li3 173.1(7) . . ?
Li1 Li2 Li3 80.3(6) . . ?
O3 Li2 Li3 91.0(5) 2_665 2_665 ?
O1 Li2 Li3 92.9(6) . 2_665 ?
O2 Li2 Li3 36.7(3) . 2_665 ?
N3 Li2 Li3 97.9(5) . 2_665 ?
Li1 Li2 Li3 54.0(4) . 2_665 ?
Li3 Li2 Li3 87.7(5) . 2_665 ?
O3 Li2 Li1 30.4(3) 2_665 2_665 ?
O1 Li2 Li1 94.2(5) . 2_665 ?
O2 Li2 Li1 97.4(5) . 2_665 ?
N3 Li2 Li1 131.4(5) . 2_665 ?
Li1 Li2 Li1 95.5(5) . 2_665 ?
Li3 Li2 Li1 48.5(4) . 2_665 ?
Li3 Li2 Li1 61.2(4) 2_665 2_665 ?
O2 Li3 O3 100.1(6) 2_665 2_665 ?
O2 Li3 O1 132.9(8) 2_665 . ?
O3 Li3 O1 95.0(5) 2_665 . ?
O2 Li3 N1 128.3(7) 2_665 . ?
O3 Li3 N1 127.4(7) 2_665 . ?
O1 Li3 N1 68.4(4) . . ?
O2 Li3 Li2 124.5(6) 2_665 . ?
O3 Li3 Li2 47.0(4) 2_665 . ?
O1 Li3 Li2 48.4(4) . . ?
N1 Li3 Li2 104.3(5) . . ?
O2 Li3 Li1 49.6(4) 2_665 2_665 ?
O3 Li3 Li1 50.8(4) 2_665 2_665 ?
O1 Li3 Li1 123.5(6) . 2_665 ?
N1 Li3 Li1 166.9(7) . 2_665 ?
Li2 Li3 Li1 83.1(5) . 2_665 ?
O2 Li3 Li2 39.1(4) 2_665 2_665 ?
O3 Li3 Li2 94.0(5) 2_665 2_665 ?
O1 Li3 Li2 95.8(6) . 2_665 ?
N1 Li3 Li2 135.6(7) . 2_665 ?
Li2 Li3 Li2 92.3(5) . 2_665 ?
Li1 Li3 Li2 53.3(4) 2_665 2_665 ?
O2 Li3 Li1 103.5(6) 2_665 . ?
O3 Li3 Li1 91.5(5) 2_665 . ?
O1 Li3 Li1 31.3(3) . . ?
N1 Li3 Li1 95.2(5) . . ?
Li2 Li3 Li1 49.6(4) . . ?
Li1 Li3 Li1 97.8(5) 2_665 . ?
Li2 Li3 Li1 64.9(4) 2_665 . ?
C8 O1 Li1 149.7(6) . . ?
C8 O1 Li2 115.6(6) . . ?
Li1 O1 Li2 83.2(6) . . ?
C8 O1 Li3 92.1(5) . . ?
Li1 O1 Li3 115.2(6) . . ?
Li2 O1 Li3 80.9(5) . . ?
C21 O2 Li3 146.3(6) . 2_665 ?
C21 O2 Li1 125.8(6) . . ?
Li3 O2 Li1 84.0(6) 2_665 . ?
C21 O2 Li2 96.9(6) . . ?
Li3 O2 Li2 104.1(6) 2_665 . ?
Li1 O2 Li2 80.5(6) . . ?
C34 O3 Li2 128.5(6) . 2_665 ?
C34 O3 Li3 144.3(6) . 2_665 ?
Li2 O3 Li3 83.7(5) 2_665 2_665 ?
C34 O3 Li1 91.9(5) . . ?
Li2 O3 Li1 121.3(6) 2_665 . ?
Li3 O3 Li1 80.5(5) 2_665 . ?
C10 N1 C9 111.2(6) . . ?
C10 N1 C8 114.7(6) . . ?
C9 N1 C8 112.6(6) . . ?
C10 N1 Li3 130.9(6) . . ?
C9 N1 Li3 100.9(6) . . ?
C8 N1 Li3 83.6(5) . . ?
C11 N2 C13 112.8(8) . . ?
C11 N2 C12 110.4(8) . . ?
C13 N2 C12 108.2(8) . . ?
C11' N2' C13' 119.6(38) . . ?
C11' N2' C12' 106.8(34) . . ?
C13' N2' C12' 133.6(41) . . ?
C23 N3 C22 108.8(6) . . ?
C23 N3 C21 116.1(6) . . ?
C22 N3 C21 107.4(6) . . ?
C23 N3 Li2 140.3(6) . . ?
C22 N3 Li2 94.6(5) . . ?
C21 N3 Li2 84.9(5) . . ?
C25 N4 C26 108.7(15) . . ?
C25 N4 C24 112.5(13) . . ?
C26 N4 C24 104.6(11) . . ?
C25' N4' C24' 105.4(11) . . ?
C25' N4' C26' 109.2(12) . . ?
C24' N4' C26' 116.6(11) . . ?
C35 N5 C36 110.0(6) . . ?
C35 N5 C34 112.4(5) . . ?
C36 N5 C34 112.4(5) . . ?
C35 N5 Li1 104.6(5) . . ?
C36 N5 Li1 132.8(6) . . ?
C34 N5 Li1 81.5(5) . . ?
C38 N6 C39 108.9(7) . . ?
C38 N6 C37 111.1(7) . . ?
C39 N6 C37 109.1(7) . . ?
C3 C2 C7 119.4(11) . . ?
C3 C2 C1 119.8(9) . . ?
C7 C2 C1 120.8(8) . . ?
C4 C3 C2 123.2(11) . . ?
C3 C4 C5 119.3(10) . . ?
C6 C5 C4 118.0(11) . . ?
C5 C6 C7 123.4(9) . . ?
C6 C7 C2 116.7(8) . . ?
C6 C7 C8 119.2(7) . . ?
C2 C7 C8 124.1(9) . . ?
O1 C8 N1 107.1(6) . . ?
O1 C8 C7 113.2(7) . . ?
N1 C8 C7 115.1(6) . . ?
N1 C10 C11' 110.0(7) . . ?
N1 C10 C11 110.0(7) . . ?
N2 C11 C10 114.6(8) . . ?
N2' C11' C10 134.0(18) . . ?
C20 C15 C16 121.3(9) . . ?
C20 C15 C14 121.2(9) . . ?
C16 C15 C14 117.4(9) . . ?
C15 C16 C17 119.4(9) . . ?
C18 C17 C16 120.6(9) . . ?
C17 C18 C19 120.0(9) . . ?
C18 C19 C20 121.2(8) . . ?
C15 C20 C19 117.4(8) . . ?
C15 C20 C21 124.4(7) . . ?
C19 C20 C21 118.1(7) . . ?
O2 C21 C20 111.3(6) . . ?
O2 C21 N3 106.6(6) . . ?
C20 C21 N3 112.6(6) . . ?
N3 C23 C24' 111.2(7) . . ?
N3 C23 C24 111.2(7) . . ?
N4 C24 C23 103.4(9) . . ?
N4' C24' C23 120.3(8) . . ?
C29 C28 C33 118.3(8) . . ?
C29 C28 C27 117.3(8) . . ?
C33 C28 C27 124.3(8) . . ?
C30 C29 C28 122.6(9) . . ?
C29 C30 C31 119.6(9) . . ?
C30 C31 C32 119.0(8) . . ?
C33 C32 C31 121.8(8) . . ?
C32 C33 C28 118.7(7) . . ?
C32 C33 C34 117.7(7) . . ?
C28 C33 C34 123.6(7) . . ?
O3 C34 N5 107.3(6) . . ?
O3 C34 C33 112.0(6) . . ?
N5 C34 C33 115.5(6) . . ?
N5 C36 C37 112.0(6) . . ?
N6 C37 C36 112.0(6) . . ?
C202 C201 C206 120.0 . . ?
C203 C202 C201 120.0 . . ?
C202 C203 C204 120.0 . . ?
C203 C204 C205 120.0 . . ?
C203 C204 C207 122.8(13) . . ?
C205 C204 C207 117.1(13) . . ?
C206 C205 C204 120.0 . . ?
C205 C206 C201 120.0 . . ?
C302 C301 C306 120.0 . . ?
C303 C302 C301 120.0 . . ?
C302 C303 C304 120.0 . . ?
C303 C304 C305 120.0 . . ?
C303 C304 C307 117.3(15) . . ?
C305 C304 C307 122.5(15) . . ?
C306 C305 C304 120.0 . . ?
C305 C306 C301 120.0 . . ?

_refine_diff_density_max    0.416
_refine_diff_density_min   -0.330
_refine_diff_density_rms    0.061