# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2013


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#  experimental, refinement, atomic coordinates, 
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data_Cmpd3
_database_code_depnum_ccdc_archive 'CCDC 908684'

_vrf_PLAT303_Cmpd3               
;
PROBLEM: Full Occupancy H-Atom H25A with # Connections
RESPONSE: H-atoms were introduced in calculated positions.
H25A is adjacent to a disordered group and could not be
optimally positioned; it is making contact with the minor
disorder component of a THF group.
;
_vrf_PLAT002_Cmpd3               
;
PROBLEM: Number of Distance or Angle Restraints on AtSite
RESPONSE: Please see iucr_refine_instructions_details
for full information. One distance restraint was applied
to an C(sp3)-C(sp3) bond.
;
_vrf_PLAT003_Cmpd3               
;
PROBLEM: Number of Uiso or Uij Restrained Atom Sites ....
RESPONSE: Please see iucr_refine_instructions_details
for full information. SIMU restraints were applied both
components of the disordered pyridine.
;
_vrf_PLAT860_Cmpd3               
;
PROBLEM: Note: Number of Least-Squares Restraints .......
RESPONSE: Please see iucr_refine_instructions_details
for full information.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C39 H51 Li2 N3 O3'
_chemical_formula_sum            'C39 H51 Li2 N3 O3'
_chemical_formula_weight         623.73

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           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14

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                   13.499(2)
_cell_length_b                   14.9155(19)
_cell_length_c                   19.625(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 111.490(3)
_cell_angle_gamma                90.00
_cell_volume                     3676.8(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    13786
_cell_measurement_theta_min      2.1
_cell_measurement_theta_max      30.9

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.23
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.127
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1344
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_type   Numerical
_exptl_absorpt_correction_T_max  0.9924
_exptl_absorpt_correction_T_min  0.9837
_exptl_absorpt_process_details   '(T. Higashi, 2000)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'graphite - Rigaku SHINE'
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean 14.63
_diffrn_reflns_number            48100
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_av_sigmaI/netI    0.0245
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.61
_diffrn_reflns_theta_max         26.50
_reflns_number_total             7616
_reflns_number_gt                7456
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_structure_solution    'SHELXS-97 (Acta Cryst., 2008, A64, 112-122)'
_computing_structure_refinement  'SHELXL-97 (Acta Cryst., 2008, A64, 112-122)'
_computing_molecular_graphics    'CrystalStructure3.7.0(Rigaku/MSC Inc.,2005)'
_computing_publication_material  'CrystalStructure3.7.0(Rigaku/MSC Inc.,2005)'

_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^)+(0.0647P)^2^+1.2750P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7616
_refine_ls_number_parameters     515
_refine_ls_number_restraints     73
_refine_ls_R_factor_all          0.0688
_refine_ls_R_factor_gt           0.0674
_refine_ls_wR_factor_ref         0.1640
_refine_ls_wR_factor_gt          0.1629
_refine_ls_goodness_of_fit_ref   1.184
_refine_ls_restrained_S_all      1.203
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.17023(9) 0.55979(9) 0.30220(6) 0.0387(3) Uani 1 1 d . B .
O2 O 0.28678(9) 0.52867(8) 0.20230(7) 0.0379(3) Uani 1 1 d . . .
O3 O 0.43381(10) 0.48084(9) 0.37521(8) 0.0529(4) Uani 1 1 d . . .
N1 N 0.25684(11) 0.37934(10) 0.29446(8) 0.0346(3) Uani 1 1 d . . .
N2 N 0.17691(13) 0.72936(12) 0.19499(9) 0.0475(4) Uani 1 1 d . . .
N3 N 0.00829(14) 0.56591(14) 0.13031(9) 0.0573(5) Uani 1 1 d U . .
C1 C 0.15930(12) 0.52924(12) 0.36285(9) 0.0352(4) Uani 1 1 d . . .
C2 C 0.14135(13) 0.58669(13) 0.41534(9) 0.0374(4) Uani 1 1 d . B .
C3 C 0.12452(15) 0.68760(13) 0.40105(10) 0.0420(4) Uani 1 1 d . . .
C4 C 0.22540(16) 0.73036(13) 0.39635(11) 0.0469(4) Uani 1 1 d . B .
H4A H 0.2838 0.7256 0.4440 0.070 Uiso 1 1 calc R . .
H4B H 0.2118 0.7937 0.3828 0.070 Uiso 1 1 calc R . .
H4C H 0.2450 0.6990 0.3592 0.070 Uiso 1 1 calc R . .
C5 C 0.02927(16) 0.70319(15) 0.32883(11) 0.0521(5) Uani 1 1 d . B .
H5A H 0.0430 0.6737 0.2885 0.078 Uiso 1 1 calc R . .
H5B H 0.0197 0.7677 0.3191 0.078 Uiso 1 1 calc R . .
H5C H -0.0354 0.6781 0.3330 0.078 Uiso 1 1 calc R . .
C6 C 0.09951(18) 0.73672(15) 0.46164(12) 0.0535(5) Uani 1 1 d . B .
H6A H 0.0343 0.7120 0.4652 0.080 Uiso 1 1 calc R . .
H6B H 0.0895 0.8007 0.4499 0.080 Uiso 1 1 calc R . .
H6C H 0.1588 0.7288 0.5085 0.080 Uiso 1 1 calc R . .
C7 C 0.13917(14) 0.54828(13) 0.47963(10) 0.0412(4) Uani 1 1 d . . .
H7 H 0.1270 0.5866 0.5144 0.049 Uiso 1 1 calc R B .
C8 C 0.15377(14) 0.45704(13) 0.49598(10) 0.0415(4) Uani 1 1 d . B .
C9 C 0.15810(17) 0.42009(16) 0.56849(11) 0.0527(5) Uani 1 1 d . . .
H9A H 0.1553 0.3545 0.5661 0.079 Uiso 1 1 calc R B .
H9B H 0.0973 0.4427 0.5794 0.079 Uiso 1 1 calc R . .
H9C H 0.2245 0.4390 0.6071 0.079 Uiso 1 1 calc R . .
C10 C 0.16469(14) 0.40188(13) 0.44260(10) 0.0401(4) Uani 1 1 d . . .
H10 H 0.1721 0.3391 0.4512 0.048 Uiso 1 1 calc R B .
C11 C 0.16518(13) 0.43557(13) 0.37678(9) 0.0375(4) Uani 1 1 d . B .
C12 C 0.16388(14) 0.37274(13) 0.31666(10) 0.0413(4) Uani 1 1 d . B .
H12A H 0.1593 0.3105 0.3328 0.050 Uiso 1 1 calc R . .
H12B H 0.0988 0.3844 0.2732 0.050 Uiso 1 1 calc R . .
C13 C 0.22775(14) 0.34960(13) 0.21791(10) 0.0398(4) Uani 1 1 d . B .
H13A H 0.1586 0.3770 0.1880 0.048 Uiso 1 1 calc R . .
H13B H 0.2180 0.2837 0.2159 0.048 Uiso 1 1 calc R . .
C14 C 0.30825(13) 0.37304(12) 0.18442(9) 0.0354(4) Uani 1 1 d . . .
C15 C 0.35346(14) 0.30474(12) 0.15732(9) 0.0388(4) Uani 1 1 d . B .
H15 H 0.3360 0.2443 0.1634 0.047 Uiso 1 1 calc R . .
C16 C 0.42317(15) 0.32197(13) 0.12176(9) 0.0400(4) Uani 1 1 d . . .
C17 C 0.46953(19) 0.24786(15) 0.09060(13) 0.0558(5) Uani 1 1 d . B .
H17A H 0.4917 0.1983 0.1257 0.084 Uiso 1 1 calc R . .
H17B H 0.5314 0.2706 0.0811 0.084 Uiso 1 1 calc R . .
H17C H 0.4157 0.2265 0.0447 0.084 Uiso 1 1 calc R . .
C18 C 0.44717(14) 0.41149(12) 0.11503(9) 0.0384(4) Uani 1 1 d . B .
H18 H 0.4954 0.4246 0.0912 0.046 Uiso 1 1 calc R . .
C19 C 0.40488(13) 0.48304(12) 0.14104(9) 0.0354(4) Uani 1 1 d . . .
C20 C 0.43475(15) 0.58002(12) 0.13092(10) 0.0412(4) Uani 1 1 d . B .
C21 C 0.5103(2) 0.58558(15) 0.08866(14) 0.0587(6) Uani 1 1 d . . .
H21A H 0.5285 0.6484 0.0845 0.088 Uiso 1 1 calc R B .
H21B H 0.4753 0.5602 0.0396 0.088 Uiso 1 1 calc R . .
H21C H 0.5753 0.5517 0.1149 0.088 Uiso 1 1 calc R . .
C22 C 0.33379(17) 0.63339(14) 0.08716(11) 0.0500(5) Uani 1 1 d . . .
H22A H 0.2836 0.6311 0.1127 0.075 Uiso 1 1 calc R B .
H22B H 0.3006 0.6071 0.0382 0.075 Uiso 1 1 calc R . .
H22C H 0.3529 0.6959 0.0827 0.075 Uiso 1 1 calc R . .
C23 C 0.49192(16) 0.62316(14) 0.20599(11) 0.0485(5) Uani 1 1 d . . .
H23A H 0.4486 0.6158 0.2362 0.073 Uiso 1 1 calc R B .
H23B H 0.5026 0.6872 0.1997 0.073 Uiso 1 1 calc R . .
H23C H 0.5611 0.5941 0.2301 0.073 Uiso 1 1 calc R . .
C24 C 0.33167(13) 0.46458(12) 0.17675(9) 0.0336(4) Uani 1 1 d . B .
C25 C 0.35175(14) 0.33497(12) 0.34594(10) 0.0381(4) Uani 1 1 d . B .
H25A H 0.3971 0.3144 0.3192 0.046 Uiso 1 1 calc R A 1
H25B H 0.3297 0.2815 0.3668 0.046 Uiso 1 1 calc R A 1
C26 C 0.41688(17) 0.39741(15) 0.40857(12) 0.0381(5) Uani 0.817(4) 1 d P B 1
H26 H 0.3784 0.4091 0.4426 0.046 Uiso 0.817(4) 1 calc PR B 1
C27 C 0.5289(2) 0.3628(2) 0.45043(17) 0.0456(7) Uani 0.817(4) 1 d P B 1
H27A H 0.5575 0.3870 0.5009 0.055 Uiso 0.817(4) 1 calc PR B 1
H27B H 0.5305 0.2965 0.4525 0.055 Uiso 0.817(4) 1 calc PR B 1
C28 C 0.5910(2) 0.3981(2) 0.40503(16) 0.0527(7) Uani 0.817(4) 1 d P B 1
H28A H 0.6675 0.4049 0.4353 0.063 Uiso 0.817(4) 1 calc PR B 1
H28B H 0.5834 0.3577 0.3634 0.063 Uiso 0.817(4) 1 calc PR B 1
C29 C 0.5404(3) 0.4869(2) 0.3790(2) 0.0601(9) Uani 0.817(4) 1 d P B 1
H29A H 0.5787 0.5348 0.4134 0.072 Uiso 0.817(4) 1 calc PR B 1
H29B H 0.5422 0.5008 0.3301 0.072 Uiso 0.817(4) 1 calc PR B 1
C30 C 0.4537(7) 0.3749(6) 0.3508(5) 0.034(2) Uani 0.183(4) 1 d P B 2
H30 H 0.4689 0.3709 0.3047 0.040 Uiso 0.183(4) 1 calc PR B 2
C31 C 0.5473(10) 0.3502(8) 0.4200(7) 0.040(3) Uani 0.183(4) 1 d P B 2
H31A H 0.5318 0.2952 0.4425 0.048 Uiso 0.183(4) 1 calc PR B 2
H31B H 0.6125 0.3403 0.4091 0.048 Uiso 0.183(4) 1 calc PR B 2
C32 C 0.5602(10) 0.4302(8) 0.4701(6) 0.055(3) Uani 0.183(4) 1 d PD B 2
H32A H 0.5141 0.4254 0.4992 0.066 Uiso 0.183(4) 1 calc PR B 2
H32B H 0.6352 0.4381 0.5035 0.066 Uiso 0.183(4) 1 calc PR B 2
C33 C 0.5247(12) 0.5044(9) 0.4148(9) 0.059(4) Uani 0.183(4) 1 d PD B 2
H33A H 0.5234 0.5627 0.4387 0.070 Uiso 0.183(4) 1 calc PR B 2
H33B H 0.5719 0.5094 0.3865 0.070 Uiso 0.183(4) 1 calc PR B 2
C34 C 0.27469(16) 0.76249(16) 0.22925(12) 0.0533(5) Uani 1 1 d . . .
H34 H 0.3321 0.7213 0.2470 0.064 Uiso 1 1 calc R . .
C35 C 0.29740(18) 0.85214(17) 0.24043(12) 0.0587(6) Uani 1 1 d . . .
H35 H 0.3684 0.8721 0.2654 0.070 Uiso 1 1 calc R . .
C36 C 0.21466(19) 0.91276(17) 0.21448(13) 0.0599(6) Uani 1 1 d . . .
H36 H 0.2274 0.9753 0.2216 0.072 Uiso 1 1 calc R . .
C37 C 0.11330(18) 0.88054(16) 0.17806(13) 0.0579(6) Uani 1 1 d . . .
H37 H 0.0548 0.9205 0.1588 0.069 Uiso 1 1 calc R . .
C38 C 0.09841(16) 0.78952(15) 0.17007(12) 0.0501(5) Uani 1 1 d . . .
H38 H 0.0281 0.7680 0.1454 0.060 Uiso 1 1 calc R . .
C39 C -0.0392(6) 0.5920(5) 0.0619(4) 0.0676(15) Uani 0.573(11) 1 d PU C 3
H39 H 0.0063 0.6131 0.0382 0.081 Uiso 0.573(11) 1 calc PR C 3
C40 C -0.1466(7) 0.5925(5) 0.0201(4) 0.078(2) Uani 0.573(11) 1 d PU C 3
H40 H -0.1722 0.6122 -0.0294 0.093 Uiso 0.573(11) 1 calc PR C 3
C41 C -0.2137(6) 0.5641(5) 0.0521(5) 0.0868(19) Uani 0.573(11) 1 d PU C 3
H41 H -0.2885 0.5654 0.0262 0.104 Uiso 0.573(11) 1 calc PR C 3
C42 C -0.1719(4) 0.5328(5) 0.1239(4) 0.0850(17) Uani 0.573(11) 1 d PU C 3
H42 H -0.2177 0.5099 0.1467 0.102 Uiso 0.573(11) 1 calc PR C 3
C43 C -0.0649(7) 0.5352(6) 0.1611(4) 0.0663(14) Uani 0.573(11) 1 d PU C 3
H43 H -0.0380 0.5151 0.2105 0.080 Uiso 0.573(11) 1 calc PR C 3
C44 C 0.0010(7) 0.5866(7) 0.0600(5) 0.0663(17) Uani 0.427(11) 1 d PU C 4
H44 H 0.0635 0.5946 0.0492 0.080 Uiso 0.427(11) 1 calc PR C 4
C45 C -0.0984(8) 0.5955(6) 0.0059(4) 0.078(2) Uani 0.427(11) 1 d PU C 4
H45 H -0.1053 0.6128 -0.0422 0.094 Uiso 0.427(11) 1 calc PR C 4
C46 C -0.1858(7) 0.5793(8) 0.0221(7) 0.080(2) Uani 0.427(11) 1 d PU C 4
H46 H -0.2547 0.5830 -0.0150 0.095 Uiso 0.427(11) 1 calc PR C 4
C47 C -0.1746(7) 0.5578(8) 0.0913(6) 0.087(2) Uani 0.427(11) 1 d PU C 4
H47 H -0.2346 0.5457 0.1041 0.104 Uiso 0.427(11) 1 calc PR C 4
C48 C -0.0701(11) 0.5541(9) 0.1437(6) 0.076(2) Uani 0.427(11) 1 d PU C 4
H48 H -0.0615 0.5414 0.1929 0.091 Uiso 0.427(11) 1 calc PR C 4
Li1 Li 0.2980(2) 0.5099(2) 0.29918(16) 0.0370(6) Uani 1 1 d . B .
Li2 Li 0.1598(2) 0.5876(2) 0.20461(17) 0.0448(7) Uani 1 1 d . B .

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
O1 0.0357(6) 0.0501(7) 0.0314(6) 0.0023(5) 0.0136(5) 0.0053(5)
O2 0.0363(6) 0.0415(7) 0.0391(7) 0.0023(5) 0.0176(5) 0.0047(5)
O3 0.0348(7) 0.0412(7) 0.0673(9) 0.0130(6) 0.0005(6) -0.0039(5)
N1 0.0310(7) 0.0402(8) 0.0332(7) -0.0018(6) 0.0124(6) -0.0030(6)
N2 0.0419(9) 0.0578(10) 0.0449(9) 0.0078(7) 0.0183(7) 0.0087(7)
N3 0.0467(9) 0.0787(12) 0.0379(8) 0.0035(8) 0.0053(7) -0.0014(9)
C1 0.0245(7) 0.0493(10) 0.0307(8) 0.0003(7) 0.0088(6) 0.0012(7)
C2 0.0277(8) 0.0502(10) 0.0330(8) -0.0005(7) 0.0097(7) 0.0018(7)
C3 0.0388(9) 0.0491(11) 0.0390(9) 0.0009(8) 0.0153(8) 0.0073(8)
C4 0.0481(11) 0.0467(11) 0.0490(11) 0.0009(8) 0.0215(9) 0.0033(8)
C5 0.0428(11) 0.0630(13) 0.0486(11) 0.0065(10) 0.0144(9) 0.0182(9)
C6 0.0584(12) 0.0551(12) 0.0549(12) -0.0039(10) 0.0302(10) 0.0062(10)
C7 0.0351(9) 0.0559(11) 0.0338(9) -0.0037(8) 0.0138(7) 0.0005(8)
C8 0.0336(9) 0.0556(11) 0.0358(9) 0.0020(8) 0.0132(7) -0.0022(8)
C9 0.0539(12) 0.0654(13) 0.0408(10) 0.0052(9) 0.0197(9) -0.0021(10)
C10 0.0329(9) 0.0470(10) 0.0413(9) 0.0018(8) 0.0146(7) -0.0041(7)
C11 0.0290(8) 0.0485(10) 0.0362(9) -0.0024(7) 0.0132(7) -0.0028(7)
C12 0.0352(9) 0.0484(10) 0.0437(10) -0.0045(8) 0.0185(8) -0.0083(8)
C13 0.0384(9) 0.0442(10) 0.0366(9) -0.0064(7) 0.0136(7) -0.0098(7)
C14 0.0316(8) 0.0430(9) 0.0291(8) -0.0025(7) 0.0081(7) -0.0036(7)
C15 0.0411(9) 0.0390(9) 0.0346(8) -0.0032(7) 0.0119(7) -0.0025(7)
C16 0.0416(9) 0.0453(10) 0.0328(8) -0.0028(7) 0.0134(7) 0.0017(8)
C17 0.0687(14) 0.0493(12) 0.0586(13) -0.0069(10) 0.0342(11) 0.0048(10)
C18 0.0373(9) 0.0471(10) 0.0325(8) -0.0006(7) 0.0147(7) 0.0021(7)
C19 0.0328(8) 0.0427(9) 0.0299(8) 0.0010(7) 0.0103(7) 0.0014(7)
C20 0.0458(10) 0.0414(10) 0.0427(10) 0.0019(8) 0.0235(8) 0.0007(8)
C21 0.0724(15) 0.0486(12) 0.0742(15) 0.0036(10) 0.0495(13) -0.0023(10)
C22 0.0602(12) 0.0476(11) 0.0444(10) 0.0096(8) 0.0217(9) 0.0070(9)
C23 0.0452(10) 0.0488(11) 0.0539(11) -0.0045(9) 0.0212(9) -0.0066(8)
C24 0.0296(8) 0.0413(9) 0.0281(8) 0.0003(7) 0.0084(6) 0.0026(7)
C25 0.0380(9) 0.0367(9) 0.0407(9) 0.0016(7) 0.0157(7) -0.0010(7)
C26 0.0364(11) 0.0410(12) 0.0358(11) 0.0047(9) 0.0121(9) -0.0006(9)
C27 0.0391(13) 0.0492(18) 0.0432(16) 0.0113(14) 0.0088(12) 0.0014(11)
C28 0.0364(12) 0.0608(17) 0.0602(16) 0.0188(13) 0.0169(12) 0.0050(11)
C29 0.0350(14) 0.059(2) 0.084(3) 0.0214(18) 0.0183(16) -0.0009(12)
C30 0.031(5) 0.033(5) 0.038(5) -0.007(4) 0.013(4) -0.002(3)
C31 0.040(6) 0.044(6) 0.030(6) 0.004(5) 0.007(5) 0.012(5)
C32 0.051(7) 0.048(7) 0.048(6) -0.007(5) -0.002(5) 0.004(5)
C33 0.044(7) 0.037(7) 0.077(11) 0.015(7) 0.000(7) -0.007(5)
C34 0.0408(10) 0.0693(14) 0.0488(11) 0.0107(10) 0.0152(9) 0.0116(10)
C35 0.0449(11) 0.0776(16) 0.0493(12) 0.0061(11) 0.0121(9) -0.0041(10)
C36 0.0594(13) 0.0583(13) 0.0606(13) 0.0049(11) 0.0203(11) -0.0020(10)
C37 0.0469(11) 0.0548(13) 0.0704(14) 0.0108(11) 0.0197(11) 0.0084(9)
C38 0.0384(10) 0.0563(12) 0.0550(12) 0.0091(9) 0.0163(9) 0.0060(8)
C39 0.056(3) 0.096(3) 0.041(2) 0.0079(19) 0.006(2) -0.001(3)
C40 0.058(4) 0.116(3) 0.044(2) 0.010(2) 0.002(3) -0.004(3)
C41 0.053(3) 0.132(3) 0.051(3) 0.015(3) -0.011(2) -0.006(2)
C42 0.046(2) 0.132(3) 0.059(3) 0.025(3) -0.001(2) -0.009(2)
C43 0.039(2) 0.103(3) 0.049(3) 0.021(2) 0.006(2) -0.003(2)
C44 0.045(3) 0.106(3) 0.039(2) 0.006(2) 0.005(3) -0.006(3)
C45 0.052(3) 0.123(4) 0.045(3) 0.009(3) 0.000(3) -0.009(3)
C46 0.045(4) 0.131(4) 0.049(3) 0.006(3) 0.001(3) -0.008(3)
C47 0.048(3) 0.142(4) 0.057(4) 0.018(3) 0.003(3) -0.006(3)
C48 0.051(3) 0.117(4) 0.050(3) 0.014(3) 0.007(3) -0.007(3)
Li1 0.0316(14) 0.0438(16) 0.0343(14) 0.0007(12) 0.0106(11) 0.0016(12)
Li2 0.0369(16) 0.0545(19) 0.0416(16) 0.0033(14) 0.0128(13) 0.0026(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
O1 C1 1.332(2) . ?
O1 Li1 1.899(3) . ?
O1 Li2 1.913(3) . ?
O2 C24 1.325(2) . ?
O2 Li1 1.872(3) . ?
O2 Li2 1.942(3) . ?
O3 C33 1.240(14) . ?
O3 C29 1.416(3) . ?
O3 C26 1.463(2) . ?
O3 C30 1.702(9) . ?
O3 Li1 1.942(3) . ?
N1 C25 1.467(2) . ?
N1 C12 1.475(2) . ?
N1 C13 1.475(2) . ?
N1 Li1 2.018(3) . ?
N2 C38 1.337(3) . ?
N2 C34 1.337(3) . ?
N2 Li2 2.143(4) . ?
N3 C48 1.192(14) . ?
N3 C39 1.318(7) . ?
N3 C44 1.381(9) . ?
N3 C43 1.410(9) . ?
N3 Li2 2.056(4) . ?
C1 C11 1.420(3) . ?
C1 C2 1.427(2) . ?
C1 Li1 2.620(3) . ?
C2 C7 1.396(2) . ?
C2 C3 1.533(3) . ?
C3 C6 1.536(3) . ?
C3 C4 1.537(3) . ?
C3 C5 1.543(3) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.396(3) . ?
C7 H7 0.9500 . ?
C8 C10 1.382(3) . ?
C8 C9 1.507(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.388(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.502(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.503(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.390(2) . ?
C14 C24 1.422(2) . ?
C15 C16 1.386(3) . ?
C15 H15 0.9500 . ?
C16 C18 1.392(3) . ?
C16 C17 1.506(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.392(2) . ?
C18 H18 0.9500 . ?
C19 C24 1.432(2) . ?
C19 C20 1.534(3) . ?
C20 C23 1.532(3) . ?
C20 C21 1.534(3) . ?
C20 C22 1.540(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 Li1 2.690(3) . ?
C25 C30 1.470(9) . ?
C25 C26 1.536(3) . ?
C25 Li1 2.773(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.523(3) . ?
C26 Li1 2.734(4) . ?
C26 H26 1.0000 . ?
C27 C28 1.523(4) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.492(4) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.523(14) . ?
C30 H30 1.0000 . ?
C31 C32 1.515(16) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.500(16) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.372(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.381(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.378(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.373(3) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C40 1.379(8) . ?
C39 H39 0.9500 . ?
C40 C41 1.347(9) . ?
C40 H40 0.9500 . ?
C41 C42 1.392(7) . ?
C41 H41 0.9500 . ?
C42 C43 1.359(9) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C44 C45 1.379(9) . ?
C44 H44 0.9500 . ?
C45 C46 1.352(11) . ?
C45 H45 0.9500 . ?
C46 C47 1.349(14) . ?
C46 H46 0.9500 . ?
C47 C48 1.410(14) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
Li1 Li2 2.394(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 O1 Li1 107.04(13) . . ?
C1 O1 Li2 167.58(15) . . ?
Li1 O1 Li2 77.79(14) . . ?
C24 O2 Li1 113.50(14) . . ?
C24 O2 Li2 149.94(15) . . ?
Li1 O2 Li2 77.72(13) . . ?
C33 O3 C26 104.0(6) . . ?
C29 O3 C26 110.68(18) . . ?
C33 O3 C30 102.6(8) . . ?
C29 O3 C30 79.1(3) . . ?
C26 O3 C30 53.3(3) . . ?
C33 O3 Li1 149.1(6) . . ?
C29 O3 Li1 132.9(2) . . ?
C26 O3 Li1 105.99(14) . . ?
C30 O3 Li1 101.1(3) . . ?
C25 N1 C12 112.93(14) . . ?
C25 N1 C13 113.90(14) . . ?
C12 N1 C13 110.06(13) . . ?
C25 N1 Li1 104.34(13) . . ?
C12 N1 Li1 107.48(14) . . ?
C13 N1 Li1 107.64(13) . . ?
C38 N2 C34 116.10(19) . . ?
C38 N2 Li2 126.70(17) . . ?
C34 N2 Li2 116.04(16) . . ?
C48 N3 C39 97.3(5) . . ?
C48 N3 C44 120.5(5) . . ?
C39 N3 C43 112.1(4) . . ?
C44 N3 C43 134.1(4) . . ?
C48 N3 Li2 126.8(5) . . ?
C39 N3 Li2 131.5(4) . . ?
C44 N3 Li2 111.2(4) . . ?
C43 N3 Li2 114.7(3) . . ?
O1 C1 C11 119.46(15) . . ?
O1 C1 C2 122.91(16) . . ?
C11 C1 C2 117.64(15) . . ?
C11 C1 Li1 89.10(12) . . ?
C2 C1 Li1 138.61(14) . . ?
C7 C2 C1 118.13(17) . . ?
C7 C2 C3 121.18(16) . . ?
C1 C2 C3 120.69(15) . . ?
C2 C3 C6 112.75(16) . . ?
C2 C3 C4 110.08(15) . . ?
C6 C3 C4 107.43(16) . . ?
C2 C3 C5 109.50(16) . . ?
C6 C3 C5 107.08(16) . . ?
C4 C3 C5 109.93(16) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 C2 124.06(17) . . ?
C8 C7 H7 118.0 . . ?
C2 C7 H7 118.0 . . ?
C10 C8 C7 116.85(17) . . ?
C10 C8 C9 121.34(18) . . ?
C7 C8 C9 121.81(18) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 C11 121.88(18) . . ?
C8 C10 H10 119.1 . . ?
C11 C10 H10 119.1 . . ?
C10 C11 C1 121.08(16) . . ?
C10 C11 C12 120.16(17) . . ?
C1 C11 C12 118.61(16) . . ?
N1 C12 C11 115.10(14) . . ?
N1 C12 H12A 108.5 . . ?
C11 C12 H12A 108.5 . . ?
N1 C12 H12B 108.5 . . ?
C11 C12 H12B 108.5 . . ?
H12A C12 H12B 107.5 . . ?
N1 C13 C14 114.21(14) . . ?
N1 C13 H13A 108.7 . . ?
C14 C13 H13A 108.7 . . ?
N1 C13 H13B 108.7 . . ?
C14 C13 H13B 108.7 . . ?
H13A C13 H13B 107.6 . . ?
C15 C14 C24 121.17(16) . . ?
C15 C14 C13 119.09(16) . . ?
C24 C14 C13 119.61(16) . . ?
C16 C15 C14 122.10(17) . . ?
C16 C15 H15 119.0 . . ?
C14 C15 H15 119.0 . . ?
C15 C16 C18 116.77(16) . . ?
C15 C16 C17 121.90(18) . . ?
C18 C16 C17 121.32(17) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 C19 124.02(17) . . ?
C16 C18 H18 118.0 . . ?
C19 C18 H18 118.0 . . ?
C18 C19 C24 118.77(16) . . ?
C18 C19 C20 120.84(15) . . ?
C24 C19 C20 120.39(15) . . ?
C23 C20 C19 109.58(15) . . ?
C23 C20 C21 107.26(17) . . ?
C19 C20 C21 112.29(15) . . ?
C23 C20 C22 110.50(16) . . ?
C19 C20 C22 109.80(16) . . ?
C21 C20 C22 107.36(16) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O2 C24 C14 120.17(15) . . ?
O2 C24 C19 122.67(15) . . ?
C14 C24 C19 117.16(15) . . ?
C14 C24 Li1 91.72(12) . . ?
C19 C24 Li1 139.59(13) . . ?
N1 C25 C30 115.0(4) . . ?
N1 C25 C26 112.15(15) . . ?
C30 C25 C26 57.0(4) . . ?
C30 C25 Li1 76.5(4) . . ?
C26 C25 Li1 72.42(12) . . ?
N1 C25 H25A 109.2 . . ?
C30 C25 H25A 54.1 . . ?
C26 C25 H25A 109.2 . . ?
Li1 C25 H25A 104.7 . . ?
N1 C25 H25B 109.2 . . ?
C30 C25 H25B 135.7 . . ?
C26 C25 H25B 109.2 . . ?
Li1 C25 H25B 144.3 . . ?
H25A C25 H25B 107.9 . . ?
O3 C26 C27 104.04(18) . . ?
O3 C26 C25 107.17(16) . . ?
C27 C26 C25 113.0(2) . . ?
C27 C26 Li1 144.39(17) . . ?
C25 C26 Li1 75.20(12) . . ?
O3 C26 H26 110.8 . . ?
C27 C26 H26 110.8 . . ?
C25 C26 H26 110.8 . . ?
Li1 C26 H26 96.8 . . ?
C28 C27 C26 102.6(2) . . ?
C28 C27 H27A 111.3 . . ?
C26 C27 H27A 111.3 . . ?
C28 C27 H27B 111.3 . . ?
C26 C27 H27B 111.3 . . ?
H27A C27 H27B 109.2 . . ?
C29 C28 C27 103.1(2) . . ?
C29 C28 H28A 111.1 . . ?
C27 C28 H28A 111.1 . . ?
C29 C28 H28B 111.1 . . ?
C27 C28 H28B 111.1 . . ?
H28A C28 H28B 109.1 . . ?
O3 C29 C28 106.9(2) . . ?
O3 C29 H29A 110.3 . . ?
C28 C29 H29A 110.3 . . ?
O3 C29 H29B 110.3 . . ?
C28 C29 H29B 110.3 . . ?
H29A C29 H29B 108.6 . . ?
C25 C30 C31 114.3(8) . . ?
C25 C30 O3 98.8(5) . . ?
C31 C30 O3 98.0(7) . . ?
C25 C30 H30 114.5 . . ?
C31 C30 H30 114.5 . . ?
O3 C30 H30 114.5 . . ?
C32 C31 C30 104.4(8) . . ?
C32 C31 H31A 110.9 . . ?
C30 C31 H31A 110.9 . . ?
C32 C31 H31B 110.9 . . ?
C30 C31 H31B 110.9 . . ?
H31A C31 H31B 108.9 . . ?
C33 C32 C31 100.5(11) . . ?
C33 C32 H32A 111.7 . . ?
C31 C32 H32A 111.7 . . ?
C33 C32 H32B 111.7 . . ?
C31 C32 H32B 111.7 . . ?
H32A C32 H32B 109.4 . . ?
O3 C33 C32 103.0(10) . . ?
O3 C33 H33A 111.2 . . ?
C32 C33 H33A 111.2 . . ?
O3 C33 H33B 111.2 . . ?
C32 C33 H33B 111.2 . . ?
H33A C33 H33B 109.1 . . ?
N2 C34 C35 124.2(2) . . ?
N2 C34 H34 117.9 . . ?
C35 C34 H34 117.9 . . ?
C34 C35 C36 118.4(2) . . ?
C34 C35 H35 120.8 . . ?
C36 C35 H35 120.8 . . ?
C37 C36 C35 118.6(2) . . ?
C37 C36 H36 120.7 . . ?
C35 C36 H36 120.7 . . ?
C38 C37 C36 118.7(2) . . ?
C38 C37 H37 120.6 . . ?
C36 C37 H37 120.6 . . ?
N2 C38 C37 124.0(2) . . ?
N2 C38 H38 118.0 . . ?
C37 C38 H38 118.0 . . ?
N3 C39 C40 128.4(6) . . ?
N3 C39 H39 115.8 . . ?
C40 C39 H39 115.8 . . ?
C41 C40 C39 117.4(6) . . ?
C41 C40 H40 121.3 . . ?
C39 C40 H40 121.3 . . ?
C40 C41 C42 119.0(5) . . ?
C40 C41 H41 120.5 . . ?
C42 C41 H41 120.5 . . ?
C43 C42 C41 119.5(6) . . ?
C43 C42 H42 120.2 . . ?
C41 C42 H42 120.2 . . ?
C42 C43 N3 123.5(5) . . ?
C42 C43 H43 118.3 . . ?
N3 C43 H43 118.3 . . ?
C45 C44 N3 119.0(6) . . ?
C45 C44 H44 120.5 . . ?
N3 C44 H44 120.5 . . ?
C46 C45 C44 119.2(8) . . ?
C46 C45 H45 120.4 . . ?
C44 C45 H45 120.4 . . ?
C47 C46 C45 119.6(8) . . ?
C47 C46 H46 120.2 . . ?
C45 C46 H46 120.2 . . ?
C46 C47 C48 117.1(8) . . ?
C46 C47 H47 121.4 . . ?
C48 C47 H47 121.4 . . ?
N3 C48 C47 124.4(9) . . ?
N3 C48 H48 117.8 . . ?
C47 C48 H48 117.8 . . ?
O2 Li1 O1 103.70(14) . . ?
O2 Li1 O3 121.04(16) . . ?
O1 Li1 O3 132.55(17) . . ?
O2 Li1 N1 100.31(14) . . ?
O1 Li1 N1 98.15(14) . . ?
O3 Li1 N1 89.20(13) . . ?
O2 Li1 Li2 52.44(11) . . ?
O1 Li1 Li2 51.38(11) . . ?
O3 Li1 Li2 162.19(18) . . ?
N1 Li1 Li2 107.95(15) . . ?
O2 Li1 C1 131.46(14) . . ?
O1 Li1 C1 29.09(7) . . ?
O3 Li1 C1 107.26(13) . . ?
N1 Li1 C1 83.99(11) . . ?
Li2 Li1 C1 80.00(12) . . ?
O2 Li1 C24 26.85(7) . . ?
O1 Li1 C24 125.38(14) . . ?
O3 Li1 C24 102.06(13) . . ?
N1 Li1 C24 81.38(11) . . ?
Li2 Li1 C24 76.59(12) . . ?
C1 Li1 C24 146.91(13) . . ?
O2 Li1 C26 134.00(15) . . ?
O1 Li1 C26 119.64(14) . . ?
O3 Li1 C26 30.94(7) . . ?
N1 Li1 C26 61.06(10) . . ?
Li2 Li1 C26 166.48(16) . . ?
C1 Li1 C26 90.55(11) . . ?
C24 Li1 C26 107.71(12) . . ?
O2 Li1 C25 112.98(14) . . ?
O1 Li1 C25 119.27(14) . . ?
O3 Li1 C25 58.44(9) . . ?
N1 Li1 C25 30.83(7) . . ?
Li2 Li1 C25 138.34(15) . . ?
C1 Li1 C25 95.27(11) . . ?
C24 Li1 C25 87.11(10) . . ?
C26 Li1 C25 32.38(7) . . ?
O1 Li2 O2 100.56(15) . . ?
O1 Li2 N3 111.44(17) . . ?
O2 Li2 N3 124.72(18) . . ?
O1 Li2 N2 109.34(17) . . ?
O2 Li2 N2 108.63(16) . . ?
N3 Li2 N2 101.78(15) . . ?
O1 Li2 Li1 50.83(11) . . ?
O2 Li2 Li1 49.84(11) . . ?
N3 Li2 Li1 139.82(19) . . ?
N2 Li2 Li1 117.84(16) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Li1 O1 C1 C11 -52.15(19) . . . . ?
Li2 O1 C1 C11 59.2(7) . . . . ?
Li1 O1 C1 C2 128.05(17) . . . . ?
Li2 O1 C1 C2 -120.6(7) . . . . ?
Li2 O1 C1 Li1 111.3(7) . . . . ?
O1 C1 C2 C7 -175.20(15) . . . . ?
C11 C1 C2 C7 5.0(2) . . . . ?
Li1 C1 C2 C7 -119.6(2) . . . . ?
O1 C1 C2 C3 5.1(2) . . . . ?
C11 C1 C2 C3 -174.74(15) . . . . ?
Li1 C1 C2 C3 60.7(3) . . . . ?
C7 C2 C3 C6 -3.4(2) . . . . ?
C1 C2 C3 C6 176.37(16) . . . . ?
C7 C2 C3 C4 116.57(18) . . . . ?
C1 C2 C3 C4 -63.7(2) . . . . ?
C7 C2 C3 C5 -122.47(18) . . . . ?
C1 C2 C3 C5 57.3(2) . . . . ?
C1 C2 C7 C8 0.2(3) . . . . ?
C3 C2 C7 C8 179.94(17) . . . . ?
C2 C7 C8 C10 -3.9(3) . . . . ?
C2 C7 C8 C9 175.74(17) . . . . ?
C7 C8 C10 C11 2.3(3) . . . . ?
C9 C8 C10 C11 -177.34(17) . . . . ?
C8 C10 C11 C1 2.9(3) . . . . ?
C8 C10 C11 C12 -172.58(16) . . . . ?
O1 C1 C11 C10 173.59(15) . . . . ?
C2 C1 C11 C10 -6.6(2) . . . . ?
Li1 C1 C11 C10 140.41(16) . . . . ?
O1 C1 C11 C12 -10.8(2) . . . . ?
C2 C1 C11 C12 168.96(15) . . . . ?
Li1 C1 C11 C12 -44.03(16) . . . . ?
C25 N1 C12 C11 77.5(2) . . . . ?
C13 N1 C12 C11 -153.99(16) . . . . ?
Li1 N1 C12 C11 -37.0(2) . . . . ?
C10 C11 C12 N1 -119.08(18) . . . . ?
C1 C11 C12 N1 65.3(2) . . . . ?
C25 N1 C13 C14 -65.2(2) . . . . ?
C12 N1 C13 C14 166.77(15) . . . . ?
Li1 N1 C13 C14 49.91(19) . . . . ?
N1 C13 C14 C15 121.85(17) . . . . ?
N1 C13 C14 C24 -62.2(2) . . . . ?
C24 C14 C15 C16 0.0(3) . . . . ?
C13 C14 C15 C16 175.96(16) . . . . ?
C14 C15 C16 C18 0.7(3) . . . . ?
C14 C15 C16 C17 -178.23(18) . . . . ?
C15 C16 C18 C19 -0.6(3) . . . . ?
C17 C16 C18 C19 178.37(18) . . . . ?
C16 C18 C19 C24 -0.3(3) . . . . ?
C16 C18 C19 C20 -179.53(17) . . . . ?
C18 C19 C20 C23 -117.45(18) . . . . ?
C24 C19 C20 C23 63.3(2) . . . . ?
C18 C19 C20 C21 1.6(2) . . . . ?
C24 C19 C20 C21 -177.56(17) . . . . ?
C18 C19 C20 C22 121.00(18) . . . . ?
C24 C19 C20 C22 -58.2(2) . . . . ?
Li1 O2 C24 C14 49.7(2) . . . . ?
Li2 O2 C24 C14 -57.1(3) . . . . ?
Li1 O2 C24 C19 -130.07(17) . . . . ?
Li2 O2 C24 C19 123.2(3) . . . . ?
Li2 O2 C24 Li1 -106.8(3) . . . . ?
C15 C14 C24 O2 179.27(15) . . . . ?
C13 C14 C24 O2 3.4(2) . . . . ?
C15 C14 C24 C19 -1.0(2) . . . . ?
C13 C14 C24 C19 -176.85(15) . . . . ?
C15 C14 C24 Li1 -151.59(15) . . . . ?
C13 C14 C24 Li1 32.51(16) . . . . ?
C18 C19 C24 O2 -179.17(15) . . . . ?
C20 C19 C24 O2 0.1(2) . . . . ?
C18 C19 C24 C14 1.1(2) . . . . ?
C20 C19 C24 C14 -179.71(15) . . . . ?
C18 C19 C24 Li1 131.95(19) . . . . ?
C20 C19 C24 Li1 -48.8(3) . . . . ?
C12 N1 C25 C30 -149.7(4) . . . . ?
C13 N1 C25 C30 83.8(4) . . . . ?
Li1 N1 C25 C30 -33.3(4) . . . . ?
C12 N1 C25 C26 -87.09(18) . . . . ?
C13 N1 C25 C26 146.40(15) . . . . ?
Li1 N1 C25 C26 29.32(18) . . . . ?
C12 N1 C25 Li1 -116.41(17) . . . . ?
C13 N1 C25 Li1 117.09(17) . . . . ?
C33 O3 C26 C27 -23.9(10) . . . . ?
C29 O3 C26 C27 13.8(3) . . . . ?
C30 O3 C26 C27 71.6(4) . . . . ?
Li1 O3 C26 C27 163.68(19) . . . . ?
C33 O3 C26 C25 -143.8(10) . . . . ?
C29 O3 C26 C25 -106.1(3) . . . . ?
C30 O3 C26 C25 -48.3(4) . . . . ?
Li1 O3 C26 C25 43.8(2) . . . . ?
C33 O3 C26 Li1 172.4(10) . . . . ?
C29 O3 C26 Li1 -149.9(3) . . . . ?
C30 O3 C26 Li1 -92.1(4) . . . . ?
N1 C25 C26 O3 -50.5(2) . . . . ?
C30 C25 C26 O3 55.8(4) . . . . ?
Li1 C25 C26 O3 -29.25(13) . . . . ?
N1 C25 C26 C27 -164.49(18) . . . . ?
C30 C25 C26 C27 -58.2(5) . . . . ?
Li1 C25 C26 C27 -143.3(2) . . . . ?
N1 C25 C26 Li1 -21.23(13) . . . . ?
C30 C25 C26 Li1 85.0(4) . . . . ?
O3 C26 C27 C28 -30.2(3) . . . . ?
C25 C26 C27 C28 85.7(2) . . . . ?
Li1 C26 C27 C28 -11.0(4) . . . . ?
C26 C27 C28 C29 35.4(3) . . . . ?
C33 O3 C29 C28 94.7(11) . . . . ?
C26 O3 C29 C28 9.0(4) . . . . ?
C30 O3 C29 C28 -34.7(4) . . . . ?
Li1 O3 C29 C28 -129.8(3) . . . . ?
C27 C28 C29 O3 -28.0(4) . . . . ?
N1 C25 C30 C31 160.6(6) . . . . ?
C26 C25 C30 C31 59.5(7) . . . . ?
Li1 C25 C30 C31 137.1(8) . . . . ?
N1 C25 C30 O3 57.7(5) . . . . ?
C26 C25 C30 O3 -43.4(3) . . . . ?
Li1 C25 C30 O3 34.2(3) . . . . ?
C33 O3 C30 C25 147.2(9) . . . . ?
C29 O3 C30 C25 175.3(5) . . . . ?
C26 O3 C30 C25 49.0(4) . . . . ?
Li1 O3 C30 C25 -52.7(5) . . . . ?
C33 O3 C30 C31 31.0(11) . . . . ?
C29 O3 C30 C31 59.1(7) . . . . ?
C26 O3 C30 C31 -67.2(7) . . . . ?
Li1 O3 C30 C31 -169.0(7) . . . . ?
C25 C30 C31 C32 -99.2(10) . . . . ?
O3 C30 C31 C32 4.3(11) . . . . ?
C30 C31 C32 C33 -31.8(13) . . . . ?
C29 O3 C33 C32 -104.1(16) . . . . ?
C26 O3 C33 C32 1.9(14) . . . . ?
C30 O3 C33 C32 -53.0(13) . . . . ?
Li1 O3 C33 C32 167.6(9) . . . . ?
C31 C32 C33 O3 56.8(15) . . . . ?
C38 N2 C34 C35 0.8(3) . . . . ?
Li2 N2 C34 C35 -167.8(2) . . . . ?
N2 C34 C35 C36 -0.4(3) . . . . ?
C34 C35 C36 C37 -0.5(3) . . . . ?
C35 C36 C37 C38 1.0(4) . . . . ?
C34 N2 C38 C37 -0.2(3) . . . . ?
Li2 N2 C38 C37 166.9(2) . . . . ?
C36 C37 C38 N2 -0.7(4) . . . . ?
C48 N3 C39 C40 -7.0(11) . . . . ?
C44 N3 C39 C40 160(2) . . . . ?
C43 N3 C39 C40 0.3(10) . . . . ?
Li2 N3 C39 C40 -164.1(6) . . . . ?
N3 C39 C40 C41 0.8(12) . . . . ?
C39 C40 C41 C42 -2.4(11) . . . . ?
C40 C41 C42 C43 2.9(11) . . . . ?
C41 C42 C43 N3 -1.8(11) . . . . ?
C48 N3 C43 C42 27(3) . . . . ?
C39 N3 C43 C42 0.2(10) . . . . ?
C44 N3 C43 C42 -11.3(13) . . . . ?
Li2 N3 C43 C42 167.4(6) . . . . ?
C48 N3 C44 C45 1.5(13) . . . . ?
C39 N3 C44 C45 -14.0(11) . . . . ?
C43 N3 C44 C45 13.2(14) . . . . ?
Li2 N3 C44 C45 -165.6(7) . . . . ?
N3 C44 C45 C46 -3.3(14) . . . . ?
C44 C45 C46 C47 2.3(16) . . . . ?
C45 C46 C47 C48 0.5(17) . . . . ?
C39 N3 C48 C47 7.7(13) . . . . ?
C44 N3 C48 C47 1.5(16) . . . . ?
C43 N3 C48 C47 -148(4) . . . . ?
Li2 N3 C48 C47 166.4(8) . . . . ?
C46 C47 C48 N3 -2.5(18) . . . . ?
C24 O2 Li1 O1 -146.92(14) . . . . ?
Li2 O2 Li1 O1 3.68(15) . . . . ?
C24 O2 Li1 O3 49.5(2) . . . . ?
Li2 O2 Li1 O3 -159.9(2) . . . . ?
C24 O2 Li1 N1 -45.81(17) . . . . ?
Li2 O2 Li1 N1 104.79(15) . . . . ?
C24 O2 Li1 Li2 -150.60(17) . . . . ?
C24 O2 Li1 C1 -136.89(18) . . . . ?
Li2 O2 Li1 C1 13.7(2) . . . . ?
Li2 O2 Li1 C24 150.60(17) . . . . ?
C24 O2 Li1 C26 13.7(3) . . . . ?
Li2 O2 Li1 C26 164.3(2) . . . . ?
C24 O2 Li1 C25 -16.38(19) . . . . ?
Li2 O2 Li1 C25 134.23(16) . . . . ?
C1 O1 Li1 O2 164.43(14) . . . . ?
Li2 O1 Li1 O2 -3.74(15) . . . . ?
C1 O1 Li1 O3 -34.8(3) . . . . ?
Li2 O1 Li1 O3 157.0(3) . . . . ?
C1 O1 Li1 N1 61.66(16) . . . . ?
Li2 O1 Li1 N1 -106.51(15) . . . . ?
C1 O1 Li1 Li2 168.17(17) . . . . ?
Li2 O1 Li1 C1 -168.17(17) . . . . ?
C1 O1 Li1 C24 146.83(16) . . . . ?
Li2 O1 Li1 C24 -21.33(18) . . . . ?
C1 O1 Li1 C26 0.4(2) . . . . ?
Li2 O1 Li1 C26 -167.76(19) . . . . ?
C1 O1 Li1 C25 37.75(19) . . . . ?
Li2 O1 Li1 C25 -130.42(17) . . . . ?
C33 O3 Li1 O2 69.4(19) . . . . ?
C29 O3 Li1 O2 15.2(4) . . . . ?
C26 O3 Li1 O2 -124.95(19) . . . . ?
C30 O3 Li1 O2 -70.2(4) . . . . ?
C33 O3 Li1 O1 -88.6(19) . . . . ?
C29 O3 Li1 O1 -142.8(3) . . . . ?
C26 O3 Li1 O1 77.0(3) . . . . ?
C30 O3 Li1 O1 131.7(4) . . . . ?
C33 O3 Li1 N1 171.0(19) . . . . ?
C29 O3 Li1 N1 116.8(3) . . . . ?
C26 O3 Li1 N1 -23.38(17) . . . . ?
C30 O3 Li1 N1 31.4(3) . . . . ?
C33 O3 Li1 Li2 6(2) . . . . ?
C29 O3 Li1 Li2 -47.8(7) . . . . ?
C26 O3 Li1 Li2 172.0(6) . . . . ?
C30 O3 Li1 Li2 -133.3(6) . . . . ?
C33 O3 Li1 C1 -105.5(19) . . . . ?
C29 O3 Li1 C1 -159.7(3) . . . . ?
C26 O3 Li1 C1 60.08(18) . . . . ?
C30 O3 Li1 C1 114.8(3) . . . . ?
C33 O3 Li1 C24 90.0(19) . . . . ?
C29 O3 Li1 C24 35.8(3) . . . . ?
C26 O3 Li1 C24 -104.39(15) . . . . ?
C30 O3 Li1 C24 -49.7(3) . . . . ?
C33 O3 Li1 C26 -165.6(19) . . . . ?
C29 O3 Li1 C26 140.2(3) . . . . ?
C30 O3 Li1 C26 54.7(3) . . . . ?
C33 O3 Li1 C25 168.9(19) . . . . ?
C29 O3 Li1 C25 114.7(3) . . . . ?
C26 O3 Li1 C25 -25.45(12) . . . . ?
C30 O3 Li1 C25 29.3(3) . . . . ?
C25 N1 Li1 O2 118.00(14) . . . . ?
C12 N1 Li1 O2 -121.86(14) . . . . ?
C13 N1 Li1 O2 -3.34(17) . . . . ?
C25 N1 Li1 O1 -136.38(13) . . . . ?
C12 N1 Li1 O1 -16.24(17) . . . . ?
C13 N1 Li1 O1 102.29(15) . . . . ?
C25 N1 Li1 O3 -3.44(15) . . . . ?
C12 N1 Li1 O3 116.70(14) . . . . ?
C13 N1 Li1 O3 -124.78(14) . . . . ?
C25 N1 Li1 Li2 171.68(15) . . . . ?
C12 N1 Li1 Li2 -68.18(18) . . . . ?
C13 N1 Li1 Li2 50.34(18) . . . . ?
C25 N1 Li1 C1 -110.89(12) . . . . ?
C12 N1 Li1 C1 9.25(13) . . . . ?
C13 N1 Li1 C1 127.78(12) . . . . ?
C25 N1 Li1 C24 98.88(12) . . . . ?
C12 N1 Li1 C24 -140.98(12) . . . . ?
C13 N1 Li1 C24 -22.45(13) . . . . ?
C25 N1 Li1 C26 -16.92(11) . . . . ?
C12 N1 Li1 C26 103.21(13) . . . . ?
C13 N1 Li1 C26 -138.26(13) . . . . ?
C12 N1 Li1 C25 120.14(16) . . . . ?
C13 N1 Li1 C25 -121.34(16) . . . . ?
O1 C1 Li1 O2 -20.36(19) . . . . ?
C11 C1 Li1 O2 116.2(2) . . . . ?
C2 C1 Li1 O2 -110.7(2) . . . . ?
C11 C1 Li1 O1 136.56(18) . . . . ?
C2 C1 Li1 O1 -90.3(2) . . . . ?
O1 C1 Li1 O3 153.9(2) . . . . ?
C11 C1 Li1 O3 -69.56(16) . . . . ?
C2 C1 Li1 O3 63.6(3) . . . . ?
O1 C1 Li1 N1 -118.83(17) . . . . ?
C11 C1 Li1 N1 17.73(12) . . . . ?
C2 C1 Li1 N1 150.88(19) . . . . ?
O1 C1 Li1 Li2 -9.36(13) . . . . ?
C11 C1 Li1 Li2 127.19(14) . . . . ?
C2 C1 Li1 Li2 -99.7(2) . . . . ?
O1 C1 Li1 C24 -54.8(2) . . . . ?
C11 C1 Li1 C24 81.8(3) . . . . ?
C2 C1 Li1 C24 -145.1(2) . . . . ?
O1 C1 Li1 C26 -179.65(17) . . . . ?
C11 C1 Li1 C26 -43.09(12) . . . . ?
C2 C1 Li1 C26 90.1(2) . . . . ?
O1 C1 Li1 C25 -147.57(17) . . . . ?
C11 C1 Li1 C25 -11.01(12) . . . . ?
C2 C1 Li1 C25 122.1(2) . . . . ?
C14 C24 Li1 O2 -138.74(18) . . . . ?
C19 C24 Li1 O2 83.6(2) . . . . ?
O2 C24 Li1 O1 40.57(17) . . . . ?
C14 C24 Li1 O1 -98.17(19) . . . . ?
C19 C24 Li1 O1 124.1(2) . . . . ?
O2 C24 Li1 O3 -138.2(2) . . . . ?
C14 C24 Li1 O3 83.06(15) . . . . ?
C19 C24 Li1 O3 -54.6(2) . . . . ?
O2 C24 Li1 N1 134.48(18) . . . . ?
C14 C24 Li1 N1 -4.26(12) . . . . ?
C19 C24 Li1 N1 -141.96(19) . . . . ?
O2 C24 Li1 Li2 23.58(14) . . . . ?
C14 C24 Li1 Li2 -115.16(14) . . . . ?
C19 C24 Li1 Li2 107.1(2) . . . . ?
O2 C24 Li1 C1 69.7(3) . . . . ?
C14 C24 Li1 C1 -69.0(3) . . . . ?
C19 C24 Li1 C1 153.3(2) . . . . ?
O2 C24 Li1 C26 -169.73(19) . . . . ?
C14 C24 Li1 C26 51.54(14) . . . . ?
C19 C24 Li1 C26 -86.2(2) . . . . ?
O2 C24 Li1 C25 164.94(17) . . . . ?
C14 C24 Li1 C25 26.20(12) . . . . ?
C19 C24 Li1 C25 -111.5(2) . . . . ?
O3 C26 Li1 O2 77.5(2) . . . . ?
C27 C26 Li1 O2 49.6(4) . . . . ?
C25 C26 Li1 O2 -59.4(2) . . . . ?
O3 C26 Li1 O1 -124.3(2) . . . . ?
C27 C26 Li1 O1 -152.2(3) . . . . ?
C25 C26 Li1 O1 98.80(18) . . . . ?
C27 C26 Li1 O3 -27.9(3) . . . . ?
C25 C26 Li1 O3 -136.9(2) . . . . ?
O3 C26 Li1 N1 153.04(19) . . . . ?
C27 C26 Li1 N1 125.1(3) . . . . ?
C25 C26 Li1 N1 16.18(11) . . . . ?
O3 C26 Li1 Li2 -169.5(7) . . . . ?
C27 C26 Li1 Li2 162.6(6) . . . . ?
C25 C26 Li1 Li2 53.7(7) . . . . ?
O3 C26 Li1 C1 -124.13(18) . . . . ?
C27 C26 Li1 C1 -152.0(3) . . . . ?
C25 C26 Li1 C1 99.00(13) . . . . ?
O3 C26 Li1 C24 83.92(17) . . . . ?
C27 C26 Li1 C24 56.0(4) . . . . ?
C25 C26 Li1 C24 -52.95(14) . . . . ?
O3 C26 Li1 C25 136.9(2) . . . . ?
C27 C26 Li1 C25 109.0(4) . . . . ?
N1 C25 Li1 O2 -70.66(16) . . . . ?
C30 C25 Li1 O2 78.5(4) . . . . ?
C26 C25 Li1 O2 137.75(17) . . . . ?
N1 C25 Li1 O1 51.53(16) . . . . ?
C30 C25 Li1 O1 -159.3(4) . . . . ?
C26 C25 Li1 O1 -100.07(18) . . . . ?
N1 C25 Li1 O3 175.96(18) . . . . ?
C30 C25 Li1 O3 -34.8(4) . . . . ?
C26 C25 Li1 O3 24.37(12) . . . . ?
C30 C25 Li1 N1 149.2(4) . . . . ?
C26 C25 Li1 N1 -151.59(18) . . . . ?
N1 C25 Li1 Li2 -12.0(2) . . . . ?
C30 C25 Li1 Li2 137.2(4) . . . . ?
C26 C25 Li1 Li2 -163.5(2) . . . . ?
N1 C25 Li1 C1 68.92(13) . . . . ?
C30 C25 Li1 C1 -141.9(4) . . . . ?
C26 C25 Li1 C1 -82.67(13) . . . . ?
N1 C25 Li1 C24 -77.98(13) . . . . ?
C30 C25 Li1 C24 71.2(4) . . . . ?
C26 C25 Li1 C24 130.42(13) . . . . ?
N1 C25 Li1 C26 151.59(18) . . . . ?
C30 C25 Li1 C26 -59.2(4) . . . . ?
C1 O1 Li2 O2 -110.8(7) . . . . ?
Li1 O1 Li2 O2 3.56(14) . . . . ?
C1 O1 Li2 N3 23.3(8) . . . . ?
Li1 O1 Li2 N3 137.6(2) . . . . ?
C1 O1 Li2 N2 135.1(7) . . . . ?
Li1 O1 Li2 N2 -110.64(17) . . . . ?
C1 O1 Li2 Li1 -114.3(7) . . . . ?
C24 O2 Li2 O1 112.4(3) . . . . ?
Li1 O2 Li2 O1 -3.61(15) . . . . ?
C24 O2 Li2 N3 -13.1(4) . . . . ?
Li1 O2 Li2 N3 -129.2(2) . . . . ?
C24 O2 Li2 N2 -132.9(3) . . . . ?
Li1 O2 Li2 N2 111.12(17) . . . . ?
C24 O2 Li2 Li1 116.0(3) . . . . ?
C48 N3 Li2 O1 13.5(9) . . . . ?
C39 N3 Li2 O1 164.7(5) . . . . ?
C44 N3 Li2 O1 179.6(5) . . . . ?
C43 N3 Li2 O1 0.6(5) . . . . ?
C48 N3 Li2 O2 134.3(8) . . . . ?
C39 N3 Li2 O2 -74.6(5) . . . . ?
C44 N3 Li2 O2 -59.6(6) . . . . ?
C43 N3 Li2 O2 121.3(4) . . . . ?
C48 N3 Li2 N2 -102.9(8) . . . . ?
C39 N3 Li2 N2 48.2(5) . . . . ?
C44 N3 Li2 N2 63.2(5) . . . . ?
C43 N3 Li2 N2 -115.9(4) . . . . ?
C48 N3 Li2 Li1 67.6(9) . . . . ?
C39 N3 Li2 Li1 -141.3(5) . . . . ?
C44 N3 Li2 Li1 -126.3(6) . . . . ?
C43 N3 Li2 Li1 54.6(5) . . . . ?
C38 N2 Li2 O1 -95.4(2) . . . . ?
C34 N2 Li2 O1 71.7(2) . . . . ?
C38 N2 Li2 O2 155.72(18) . . . . ?
C34 N2 Li2 O2 -37.1(2) . . . . ?
C38 N2 Li2 N3 22.5(2) . . . . ?
C34 N2 Li2 N3 -170.33(16) . . . . ?
C38 N2 Li2 Li1 -150.56(19) . . . . ?
C34 N2 Li2 Li1 16.6(2) . . . . ?
O2 Li1 Li2 O1 175.42(19) . . . . ?
O3 Li1 Li2 O1 -110.1(6) . . . . ?
N1 Li1 Li2 O1 86.09(15) . . . . ?
C1 Li1 Li2 O1 5.81(8) . . . . ?
C24 Li1 Li2 O1 162.25(15) . . . . ?
C26 Li1 Li2 O1 52.0(7) . . . . ?
C25 Li1 Li2 O1 92.5(2) . . . . ?
O1 Li1 Li2 O2 -175.42(19) . . . . ?
O3 Li1 Li2 O2 74.5(6) . . . . ?
N1 Li1 Li2 O2 -89.33(16) . . . . ?
C1 Li1 Li2 O2 -169.61(15) . . . . ?
C24 Li1 Li2 O2 -13.17(8) . . . . ?
C26 Li1 Li2 O2 -123.4(7) . . . . ?
C25 Li1 Li2 O2 -82.9(2) . . . . ?
O2 Li1 Li2 N3 99.0(3) . . . . ?
O1 Li1 Li2 N3 -76.5(3) . . . . ?
O3 Li1 Li2 N3 173.5(5) . . . . ?
N1 Li1 Li2 N3 9.6(3) . . . . ?
C1 Li1 Li2 N3 -70.7(3) . . . . ?
C24 Li1 Li2 N3 85.8(3) . . . . ?
C26 Li1 Li2 N3 -24.4(9) . . . . ?
C25 Li1 Li2 N3 16.0(4) . . . . ?
O2 Li1 Li2 N2 -91.55(18) . . . . ?
O1 Li1 Li2 N2 93.03(19) . . . . ?
O3 Li1 Li2 N2 -17.0(7) . . . . ?
N1 Li1 Li2 N2 179.12(15) . . . . ?
C1 Li1 Li2 N2 98.84(17) . . . . ?
C24 Li1 Li2 N2 -104.73(16) . . . . ?
C26 Li1 Li2 N2 145.1(6) . . . . ?
C25 Li1 Li2 N2 -174.48(16) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.50
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.317
_refine_diff_density_min         -0.334
_refine_diff_density_rms         0.041

_iucr_refine_instructions_details 
;
TITL _RD108(py)
CELL 0.71075 13.49920 14.91550 19.62530 90.000 111.490 90.000
ZERR 4 0.00200 0.00190 0.00340 0.000 0.003 0.000
LATT 1
SYMM -X, .50+Y, .50-Z
SFAC C H LI N O
UNIT 156 204 8 12 12
SHEL 8.147145 0.796448
L.S. 5
FMAP 2
PLAN -25
LIST 4
TEMP -120.0
ACTA
CONF
BOND $H
SIZE 0.360 0.230 0.240
DFIX 1.5 0.03 C32 C33
SIMU 0.005 0.01 1.7 N3 C39 > C43
SIMU 0.005 0.01 1.7 N3 C44 > C48
SIZE 0.360 0.230 0.240
LIST 4
WGHT 0.064700 1.275000
FVAR 0.58017 0.81700 0.57290
O1 5 0.170228 0.559790 0.302196 11.00000 0.03565 0.05014 =
0.03139 0.00227 0.01358 0.00529
O2 5 0.286779 0.528671 0.202304 11.00000 0.03629 0.04153 =
0.03912 0.00227 0.01759 0.00469
O3 5 0.433810 0.480839 0.375205 11.00000 0.03477 0.04119 =
0.06728 0.01305 0.00053 -0.00386
N1 4 0.256835 0.379339 0.294464 11.00000 0.03098 0.04024 =
0.03321 -0.00184 0.01245 -0.00301
N2 4 0.176912 0.729357 0.194988 11.00000 0.04189 0.05775 =
0.04493 0.00780 0.01829 0.00870
N3 4 0.008294 0.565905 0.130307 11.00000 0.04671 0.07872 =
0.03790 0.00353 0.00528 -0.00144
C1 1 0.159296 0.529241 0.362849 11.00000 0.02450 0.04926 =
0.03071 0.00033 0.00880 0.00120
C2 1 0.141347 0.586686 0.415344 11.00000 0.02774 0.05023 =
0.03295 -0.00047 0.00968 0.00179
C3 1 0.124522 0.687599 0.401050 11.00000 0.03884 0.04907 =
0.03903 0.00092 0.01529 0.00730
C4 1 0.225399 0.730356 0.396346 11.00000 0.04808 0.04665 =
0.04903 0.00088 0.02153 0.00329
AFIX 137
H4A 2 0.283774 0.725632 0.443992 11.00000 -1.50000
H4B 2 0.211751 0.793672 0.382826 11.00000 -1.50000
H4C 2 0.245001 0.699030 0.359222 11.00000 -1.50000
AFIX 0
C5 1 0.029266 0.703193 0.328825 11.00000 0.04283 0.06296 =
0.04861 0.00648 0.01441 0.01818
AFIX 137
H5A 2 0.042974 0.673686 0.288534 11.00000 -1.50000
H5B 2 0.019696 0.767679 0.319062 11.00000 -1.50000
H5C 2 -0.035366 0.678117 0.333013 11.00000 -1.50000
AFIX 0
C6 1 0.099510 0.736722 0.461639 11.00000 0.05843 0.05508 =
0.05488 -0.00389 0.03022 0.00620
AFIX 137
H6A 2 0.034316 0.711989 0.465190 11.00000 -1.50000
H6B 2 0.089490 0.800743 0.449896 11.00000 -1.50000
H6C 2 0.158763 0.728779 0.508490 11.00000 -1.50000
AFIX 0
C7 1 0.139167 0.548283 0.479632 11.00000 0.03506 0.05590 =
0.03377 -0.00368 0.01376 0.00054
AFIX 43
H7 2 0.126983 0.586633 0.514416 11.00000 -1.20000
AFIX 0
C8 1 0.153775 0.457044 0.495984 11.00000 0.03359 0.05559 =
0.03578 0.00200 0.01317 -0.00220
C9 1 0.158100 0.420091 0.568486 11.00000 0.05387 0.06536 =
0.04076 0.00524 0.01972 -0.00206
AFIX 137
H9A 2 0.155263 0.354466 0.566124 11.00000 -1.50000
H9B 2 0.097346 0.442743 0.579353 11.00000 -1.50000
H9C 2 0.224503 0.439031 0.607130 11.00000 -1.50000
AFIX 0
C10 1 0.164694 0.401881 0.442602 11.00000 0.03286 0.04703 =
0.04126 0.00175 0.01456 -0.00406
AFIX 43
H10 2 0.172078 0.339114 0.451186 11.00000 -1.20000
AFIX 0
C11 1 0.165181 0.435574 0.376782 11.00000 0.02896 0.04851 =
0.03623 -0.00236 0.01324 -0.00281
C12 1 0.163880 0.372741 0.316660 11.00000 0.03522 0.04842 =
0.04368 -0.00452 0.01852 -0.00832
AFIX 23
H12A 2 0.159279 0.310524 0.332823 11.00000 -1.20000
H12B 2 0.098774 0.384443 0.273249 11.00000 -1.20000
AFIX 0
C13 1 0.227753 0.349597 0.217905 11.00000 0.03845 0.04422 =
0.03657 -0.00642 0.01358 -0.00982
AFIX 23
H13A 2 0.158638 0.376964 0.188028 11.00000 -1.20000
H13B 2 0.217987 0.283737 0.215905 11.00000 -1.20000
AFIX 0
C14 1 0.308248 0.373036 0.184423 11.00000 0.03160 0.04296 =
0.02906 -0.00252 0.00815 -0.00363
C15 1 0.353462 0.304739 0.157323 11.00000 0.04107 0.03901 =
0.03456 -0.00319 0.01190 -0.00249
AFIX 43
H15 2 0.336021 0.244306 0.163371 11.00000 -1.20000
AFIX 0
C16 1 0.423168 0.321969 0.121761 11.00000 0.04164 0.04530 =
0.03282 -0.00279 0.01336 0.00174
C17 1 0.469531 0.247859 0.090598 11.00000 0.06869 0.04926 =
0.05863 -0.00693 0.03421 0.00480
AFIX 137
H17A 2 0.491674 0.198276 0.125718 11.00000 -1.50000
H17B 2 0.531353 0.270571 0.081076 11.00000 -1.50000
H17C 2 0.415736 0.226504 0.044720 11.00000 -1.50000
AFIX 0
C18 1 0.447171 0.411493 0.115030 11.00000 0.03729 0.04707 =
0.03253 -0.00064 0.01465 0.00209
AFIX 43
H18 2 0.495369 0.424597 0.091225 11.00000 -1.20000
AFIX 0
C19 1 0.404881 0.483035 0.141044 11.00000 0.03275 0.04269 =
0.02991 0.00103 0.01035 0.00139
C20 1 0.434754 0.580016 0.130916 11.00000 0.04579 0.04137 =
0.04268 0.00192 0.02350 0.00074
C21 1 0.510286 0.585575 0.088662 11.00000 0.07242 0.04862 =
0.07417 0.00355 0.04949 -0.00232
AFIX 137
H21A 2 0.528506 0.648418 0.084513 11.00000 -1.50000
H21B 2 0.475272 0.560187 0.039602 11.00000 -1.50000
H21C 2 0.575328 0.551670 0.114881 11.00000 -1.50000
AFIX 0
C22 1 0.333791 0.633391 0.087160 11.00000 0.06017 0.04758 =
0.04445 0.00955 0.02168 0.00696
AFIX 137
H22A 2 0.283591 0.631097 0.112696 11.00000 -1.50000
H22B 2 0.300602 0.607141 0.038246 11.00000 -1.50000
H22C 2 0.352927 0.695903 0.082689 11.00000 -1.50000
AFIX 0
C23 1 0.491924 0.623162 0.205993 11.00000 0.04524 0.04881 =
0.05391 -0.00450 0.02118 -0.00661
AFIX 137
H23A 2 0.448593 0.615841 0.236226 11.00000 -1.50000
H23B 2 0.502633 0.687157 0.199690 11.00000 -1.50000
H23C 2 0.561112 0.594086 0.230084 11.00000 -1.50000
AFIX 0
C24 1 0.331666 0.464579 0.176751 11.00000 0.02956 0.04128 =
0.02814 0.00030 0.00837 0.00259
C25 1 0.351750 0.334969 0.345939 11.00000 0.03795 0.03671 =
0.04075 0.00158 0.01574 -0.00096
AFIX 23
H25A 2 0.397100 0.314387 0.319189 11.00000 -1.20000
H25B 2 0.329686 0.281529 0.366755 11.00000 -1.20000
AFIX 0
PART 1
C26 1 0.416876 0.397406 0.408567 21.00000 0.03644 0.04104 =
0.03583 0.00473 0.01206 -0.00061
AFIX 13
H26 2 0.378406 0.409101 0.442589 21.00000 -1.20000
AFIX 0
C27 1 0.528936 0.362807 0.450434 21.00000 0.03908 0.04922 =
0.04321 0.01134 0.00880 0.00137
AFIX 23
H27A 2 0.557549 0.387028 0.500893 21.00000 -1.20000
H27B 2 0.530455 0.296484 0.452548 21.00000 -1.20000
AFIX 0
C28 1 0.590974 0.398091 0.405035 21.00000 0.03644 0.06078 =
0.06016 0.01881 0.01686 0.00498
AFIX 23
H28A 2 0.667471 0.404899 0.435304 21.00000 -1.20000
H28B 2 0.583427 0.357730 0.363379 21.00000 -1.20000
AFIX 0
C29 1 0.540369 0.486868 0.378951 21.00000 0.03500 0.05882 =
0.08357 0.02136 0.01826 -0.00095
AFIX 23
H29A 2 0.578676 0.534810 0.413422 21.00000 -1.20000
H29B 2 0.542151 0.500771 0.330087 21.00000 -1.20000
AFIX 0
PART 2
C30 1 0.453708 0.374850 0.350794 -21.00000 0.03078 0.03298 =
0.03793 -0.00698 0.01314 -0.00249
AFIX 13
H30 2 0.468880 0.370928 0.304686 -21.00000 -1.20000
AFIX 0
C31 1 0.547320 0.350174 0.420020 -21.00000 0.04041 0.04385 =
0.02961 0.00357 0.00700 0.01220
AFIX 23
H31A 2 0.531792 0.295181 0.442547 -21.00000 -1.20000
H31B 2 0.612549 0.340343 0.409144 -21.00000 -1.20000
AFIX 0
C32 1 0.560244 0.430245 0.470089 -21.00000 0.05083 0.04841 =
0.04815 -0.00674 -0.00178 0.00379
AFIX 23
H32A 2 0.514121 0.425393 0.499205 -21.00000 -1.20000
H32B 2 0.635160 0.438102 0.503459 -21.00000 -1.20000
AFIX 0
C33 1 0.524750 0.504448 0.414844 -21.00000 0.04357 0.03678 =
0.07733 0.01510 0.00048 -0.00747
AFIX 23
H33A 2 0.523450 0.562655 0.438744 -21.00000 -1.20000
H33B 2 0.571881 0.509429 0.386466 -21.00000 -1.20000
AFIX 0
PART 0
C34 1 0.274690 0.762489 0.229252 11.00000 0.04078 0.06931 =
0.04880 0.01072 0.01519 0.01163
AFIX 43
H34 2 0.332122 0.721270 0.246994 11.00000 -1.20000
AFIX 0
C35 1 0.297398 0.852145 0.240429 11.00000 0.04488 0.07760 =
0.04928 0.00613 0.01214 -0.00408
AFIX 43
H35 2 0.368364 0.872079 0.265431 11.00000 -1.20000
AFIX 0
C36 1 0.214664 0.912763 0.214481 11.00000 0.05938 0.05829 =
0.06062 0.00489 0.02033 -0.00205
AFIX 43
H36 2 0.227384 0.975337 0.221595 11.00000 -1.20000
AFIX 0
C37 1 0.113302 0.880536 0.178063 11.00000 0.04694 0.05480 =
0.07036 0.01077 0.01971 0.00837
AFIX 43
H37 2 0.054843 0.920514 0.158848 11.00000 -1.20000
AFIX 0
C38 1 0.098406 0.789522 0.170074 11.00000 0.03842 0.05634 =
0.05499 0.00910 0.01629 0.00597
AFIX 43
H38 2 0.028072 0.767988 0.145353 11.00000 -1.20000
AFIX 0
PART 3
C39 1 -0.039248 0.591955 0.061851 31.00000 0.05588 0.09607 =
0.04091 0.00792 0.00582 -0.00089
AFIX 43
H39 2 0.006333 0.613090 0.038206 31.00000 -1.20000
AFIX 0
C40 1 -0.146608 0.592516 0.020075 31.00000 0.05801 0.11640 =
0.04366 0.01011 0.00153 -0.00436
AFIX 43
H40 2 -0.172229 0.612186 -0.029403 31.00000 -1.20000
AFIX 0
C41 1 -0.213722 0.564102 0.052130 31.00000 0.05253 0.13213 =
0.05069 0.01547 -0.01074 -0.00573
AFIX 43
H41 2 -0.288514 0.565395 0.026157 31.00000 -1.20000
AFIX 0
C42 1 -0.171854 0.532816 0.123877 31.00000 0.04611 0.13248 =
0.05933 0.02535 -0.00097 -0.00883
AFIX 43
H42 2 -0.217710 0.509950 0.146671 31.00000 -1.20000
AFIX 0
C43 1 -0.064892 0.535213 0.161097 31.00000 0.03892 0.10303 =
0.04867 0.02114 0.00632 -0.00342
AFIX 43
H43 2 -0.038010 0.515149 0.210470 31.00000 -1.20000
AFIX 0
PART 4
C44 1 0.000989 0.586615 0.060031 -31.00000 0.04523 0.10597 =
0.03872 0.00638 0.00481 -0.00607
AFIX 43
H44 2 0.063456 0.594609 0.049167 -31.00000 -1.20000
AFIX 0
C45 1 -0.098372 0.595509 0.005874 -31.00000 0.05180 0.12263 =
0.04494 0.00891 -0.00032 -0.00861
AFIX 43
H45 2 -0.105302 0.612818 -0.042246 -31.00000 -1.20000
AFIX 0
C46 1 -0.185769 0.579304 0.022085 -31.00000 0.04473 0.13147 =
0.04870 0.00592 0.00079 -0.00814
AFIX 43
H46 2 -0.254669 0.583034 -0.015040 -31.00000 -1.20000
AFIX 0
C47 1 -0.174623 0.557807 0.091261 -31.00000 0.04845 0.14230 =
0.05667 0.01835 0.00345 -0.00583
AFIX 43
H47 2 -0.234613 0.545659 0.104140 -31.00000 -1.20000
AFIX 0
C48 1 -0.070074 0.554139 0.143653 -31.00000 0.05082 0.11688 =
0.04998 0.01435 0.00685 -0.00729
AFIX 43
H48 2 -0.061507 0.541429 0.192927 -31.00000 -1.20000
AFIX 0
PART 0
LI1 3 0.297966 0.509931 0.299177 11.00000 0.03159 0.04380 =
0.03429 0.00071 0.01060 0.00158
LI2 3 0.159751 0.587580 0.204610 11.00000 0.03694 0.05452 =
0.04162 0.00335 0.01280 0.00262
HKLF 4

REM _RD108(py)
REM R1 = 0.0674 for 7456 Fo > 4sig(Fo) and 0.0688 for all 7616 data
REM 515 parameters refined using 73 restraints

END

WGHT 0.0647 1.2746
REM Highest difference peak 0.317, deepest hole -0.334, 1-sigma level 0.041
Q1 1 0.4473 0.4611 0.3407 11.00000 0.05 0.32
Q2 1 -0.1755 0.5919 0.1310 11.00000 0.05 0.20
Q3 1 0.3532 0.2479 0.3402 11.00000 0.05 0.15
Q4 1 0.5603 0.2243 0.1375 11.00000 0.05 0.14
Q5 1 0.4806 0.2764 0.0407 11.00000 0.05 0.14
Q6 1 0.5066 0.4421 0.3055 11.00000 0.05 0.14
Q7 1 -0.1764 0.6160 0.0788 11.00000 0.05 0.13
Q8 1 0.5702 0.5390 0.4393 11.00000 0.05 0.12
Q9 1 0.3964 0.1853 0.0789 11.00000 0.05 0.12
Q10 1 0.6127 0.4439 0.4474 11.00000 0.05 0.12
Q11 1 -0.1700 0.5124 0.0794 11.00000 0.05 0.12
Q12 1 0.0216 0.7507 0.1110 11.00000 0.05 0.12
Q13 1 0.3791 0.7195 0.1092 11.00000 0.05 0.11
Q14 1 0.1682 0.5818 0.4485 11.00000 0.05 0.11
Q15 1 0.6648 0.3976 0.3988 11.00000 0.05 0.11
Q16 1 0.3128 0.2193 0.2906 11.00000 0.05 0.11
Q17 1 0.4344 0.5719 0.0133 11.00000 0.05 0.11
Q18 1 0.2836 0.7997 0.1127 11.00000 0.05 0.11
Q19 1 -0.0433 0.4829 0.1908 11.00000 0.05 0.11
Q20 1 0.2960 0.4196 0.2973 11.00000 0.05 0.11
Q21 1 0.1386 0.6325 0.4108 11.00000 0.05 0.11
Q22 1 0.2170 0.2129 0.2918 11.00000 0.05 0.11
Q23 1 0.3947 0.1466 0.0674 11.00000 0.05 0.10
Q24 1 0.0866 0.6899 0.3738 11.00000 0.05 0.10
Q25 1 0.0261 0.0249 0.1511 11.00000 0.05 0.10
;


data_Cmpd4
_database_code_depnum_ccdc_archive 'CCDC 908685'
#TrackingRef 'Revised_compiled_CIF.cif'


# start Validation Reply Form
_vrf_PLAT301_Cmpd4               
;
PROBLEM:
RESPONSE: One coordinated THF group is disordered over two sites.
PART 1 [C61,H91,
H91A,C62,H92,H92A] is 0.65-occupancy and
PART 2 [C63,H93,H93A,C64,H94,H94A]
is 0.35 occupancy.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C62 H94 Li4 N2 O6'
_chemical_formula_sum            'C62 H94 Li4 N2 O6'
_chemical_formula_weight         991.20

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           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14

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                   13.603(3)
_cell_length_b                   30.921(6)
_cell_length_c                   17.410(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 124.600(3)
_cell_angle_gamma                90.00
_cell_volume                     6028(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    23410
_cell_measurement_theta_min      2.4341
_cell_measurement_theta_max      30.8163

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.092
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2160
_exptl_absorpt_coefficient_mu    0.067
_exptl_absorpt_correction_type   Numerical
_exptl_absorpt_correction_T_max  0.9936
_exptl_absorpt_correction_T_min  0.9910
_exptl_absorpt_process_details   '(T. Higashi, 2000)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'graphite - Rigaku SHINE'
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean 14.63
_diffrn_reflns_number            56933
_diffrn_reflns_av_R_equivalents  0.0644
_diffrn_reflns_av_sigmaI/netI    0.0482
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.51
_diffrn_reflns_theta_max         26.50
_reflns_number_total             12472
_reflns_number_gt                11488
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_structure_solution    'SHELXS-97 (Acta Cryst., 2008, A64, 112-122)'
_computing_structure_refinement  'SHELXL-97 (Acta Cryst., 2008, A64, 112-122)'
_computing_molecular_graphics    'CrystalStructure3.7.0(Rigaku/MSC Inc.,2005)'
_computing_publication_material  'CrystalStructure3.7.0(Rigaku/MSC Inc.,2005)'

_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.

One coordinated THF group is disordered over two sites. PART 1 [C61,H91,
H91A,C62,H92,H92A] is 0.65-occupancy and PART B [C63,H93,H93A,C64,H94,H94A]
is 0.35 occupancy.
;

_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^)+(0.0686P)^2^+3.1942P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         12472
_refine_ls_number_parameters     686
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1006
_refine_ls_R_factor_gt           0.0931
_refine_ls_wR_factor_ref         0.2174
_refine_ls_wR_factor_gt          0.2122
_refine_ls_goodness_of_fit_ref   1.252
_refine_ls_restrained_S_all      1.252
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.59604(14) 0.90990(6) 0.79664(11) 0.0372(4) Uani 1 1 d . B .
O2 O 0.42759(14) 0.87889(5) 0.84318(12) 0.0368(4) Uani 1 1 d . B .
O3 O 0.63875(14) 0.82426(5) 0.94946(12) 0.0371(4) Uani 1 1 d . B .
O4 O 0.43572(15) 0.76563(6) 0.88276(13) 0.0408(4) Uani 1 1 d . B .
O5 O 0.39463(16) 0.98291(6) 0.76762(13) 0.0450(4) Uani 1 1 d . . .
O6 O 0.69079(17) 0.73162(6) 1.07753(13) 0.0509(5) Uani 1 1 d . . .
N1 N 0.34045(17) 0.89373(7) 0.64022(14) 0.0360(5) Uani 1 1 d . . .
N2 N 0.63108(18) 0.73615(7) 0.86373(14) 0.0381(5) Uani 1 1 d . . .
C1 C 0.6050(2) 0.92119(8) 0.72678(17) 0.0348(5) Uani 1 1 d . B .
C2 C 0.6997(2) 0.94718(8) 0.74016(17) 0.0358(5) Uani 1 1 d . . .
C3 C 0.8066(2) 0.95929(8) 0.83858(18) 0.0392(6) Uani 1 1 d . . .
C4 C 0.7665(2) 0.98596(9) 0.89040(19) 0.0459(6) Uani 1 1 d . . .
H43 H 0.7026 0.9706 0.8891 0.055 Uiso 1 1 calc R . .
H44 H 0.7371 1.0142 0.8600 0.055 Uiso 1 1 calc R . .
H45 H 0.8343 0.9902 0.9553 0.055 Uiso 1 1 calc R . .
C5 C 0.8693(2) 0.91771(9) 0.89280(19) 0.0449(6) Uani 1 1 d . . .
H50 H 0.9285 0.9248 0.9586 0.054 Uiso 1 1 calc R . .
H51 H 0.9094 0.9042 0.8667 0.054 Uiso 1 1 calc R . .
H52 H 0.8101 0.8976 0.8877 0.054 Uiso 1 1 calc R . .
C6 C 0.9001(2) 0.98666(10) 0.8377(2) 0.0483(7) Uani 1 1 d . . .
H46 H 0.8636 1.0138 0.8043 0.058 Uiso 1 1 calc R . .
H47 H 0.9297 0.9706 0.8061 0.058 Uiso 1 1 calc R . .
H48 H 0.9668 0.9930 0.9019 0.058 Uiso 1 1 calc R . .
C7 C 0.6956(2) 0.95963(9) 0.66136(18) 0.0413(6) Uani 1 1 d . . .
H10 H 0.7565 0.9783 0.6697 0.050 Uiso 1 1 calc R . .
C8 C 0.6068(2) 0.94627(10) 0.57077(19) 0.0449(6) Uani 1 1 d . . .
C9 C 0.6070(3) 0.96048(13) 0.4878(2) 0.0619(9) Uani 1 1 d . . .
H66 H 0.6077 0.9921 0.4856 0.074 Uiso 1 1 calc R . .
H67 H 0.5352 0.9495 0.4304 0.074 Uiso 1 1 calc R . .
H68 H 0.6781 0.9491 0.4936 0.074 Uiso 1 1 calc R . .
C10 C 0.5200(2) 0.91894(9) 0.56022(18) 0.0431(6) Uani 1 1 d . . .
H14 H 0.4606 0.9083 0.4998 0.052 Uiso 1 1 calc R . .
C11 C 0.5169(2) 0.90658(8) 0.63556(17) 0.0368(5) Uani 1 1 d . . .
C12 C 0.4249(2) 0.87481(8) 0.62179(18) 0.0390(6) Uani 1 1 d . . .
H15 H 0.3796 0.8640 0.5568 0.047 Uiso 1 1 calc R . .
H16 H 0.4658 0.8498 0.6639 0.047 Uiso 1 1 calc R . .
C13 C 0.2647(2) 0.92823(9) 0.57417(17) 0.0406(6) Uani 1 1 d . . .
H17 H 0.3182 0.9517 0.5802 0.049 Uiso 1 1 calc R . .
H18 H 0.2159 0.9402 0.5950 0.049 Uiso 1 1 calc R . .
C14 C 0.1804(3) 0.91750(10) 0.47085(19) 0.0525(7) Uani 1 1 d . . .
H19 H 0.2267 0.9072 0.4466 0.063 Uiso 1 1 calc R . .
H20 H 0.1250 0.8942 0.4620 0.063 Uiso 1 1 calc R . .
C15 C 0.1101(3) 0.95747(11) 0.4180(2) 0.0743(11) Uani 1 1 d . . .
H70 H 0.1650 0.9799 0.4242 0.089 Uiso 1 1 calc R . .
H71 H 0.0664 0.9681 0.4436 0.089 Uiso 1 1 calc R . .
H72 H 0.0533 0.9503 0.3519 0.089 Uiso 1 1 calc R . .
C16 C 0.2728(2) 0.86037(9) 0.65250(18) 0.0410(6) Uani 1 1 d . . .
H24 H 0.3249 0.8350 0.6850 0.049 Uiso 1 1 calc R . .
H25 H 0.2041 0.8507 0.5906 0.049 Uiso 1 1 calc R . .
C17 C 0.2283(2) 0.87778(8) 0.70831(18) 0.0378(5) Uani 1 1 d . . .
C18 C 0.1073(2) 0.88670(9) 0.66435(19) 0.0444(6) Uani 1 1 d . . .
H26 H 0.0537 0.8815 0.5993 0.053 Uiso 1 1 calc R . .
C19 C 0.0637(2) 0.90299(9) 0.7132(2) 0.0460(6) Uani 1 1 d . . .
C20 C -0.0658(3) 0.91563(13) 0.6641(2) 0.0643(9) Uani 1 1 d . . .
H27 H -0.1143 0.8986 0.6068 0.077 Uiso 1 1 calc R . .
H28 H -0.0750 0.9465 0.6484 0.077 Uiso 1 1 calc R . .
H29 H -0.0921 0.9100 0.7051 0.077 Uiso 1 1 calc R . .
C21 C 0.1435(2) 0.90805(9) 0.8087(2) 0.0441(6) Uani 1 1 d . . .
H30 H 0.1134 0.9177 0.8433 0.053 Uiso 1 1 calc R . .
C22 C 0.2654(2) 0.89975(8) 0.85691(18) 0.0380(5) Uani 1 1 d . . .
C23 C 0.3479(2) 0.90681(9) 0.96327(19) 0.0416(6) Uani 1 1 d . . .
C24 C 0.2768(3) 0.91497(12) 1.0060(2) 0.0590(8) Uani 1 1 d . . .
H21 H 0.2338 0.9425 0.9828 0.071 Uiso 1 1 calc R . .
H22 H 0.3319 0.9162 1.0742 0.071 Uiso 1 1 calc R . .
H23 H 0.2195 0.8914 0.9884 0.071 Uiso 1 1 calc R . .
C25 C 0.4262(3) 0.86716(9) 1.0137(2) 0.0491(7) Uani 1 1 d . . .
H11 H 0.4855 0.8642 0.9990 0.059 Uiso 1 1 calc R . .
H12 H 0.3761 0.8412 0.9931 0.059 Uiso 1 1 calc R . .
H13 H 0.4671 0.8707 1.0812 0.059 Uiso 1 1 calc R . .
C26 C 0.4269(3) 0.94645(9) 0.9841(2) 0.0503(7) Uani 1 1 d . . .
H31 H 0.4667 0.9436 0.9519 0.060 Uiso 1 1 calc R . .
H32 H 0.4871 0.9485 1.0515 0.060 Uiso 1 1 calc R . .
H33 H 0.3775 0.9726 0.9623 0.060 Uiso 1 1 calc R . .
C27 C 0.3096(2) 0.88531(8) 0.80469(17) 0.0348(5) Uani 1 1 d . B .
C28 C 0.7551(2) 0.82014(8) 0.98056(17) 0.0368(5) Uani 1 1 d . . .
C29 C 0.8484(2) 0.84177(8) 1.06117(17) 0.0385(6) Uani 1 1 d . . .
C30 C 0.8227(2) 0.87276(9) 1.11682(19) 0.0435(6) Uani 1 1 d . . .
C31 C 0.7713(3) 0.84777(11) 1.1621(2) 0.0544(7) Uani 1 1 d . . .
H40 H 0.7427 0.8682 1.1883 0.065 Uiso 1 1 calc R . .
H41 H 0.8336 0.8293 1.2119 0.065 Uiso 1 1 calc R . .
H42 H 0.7048 0.8297 1.1150 0.065 Uiso 1 1 calc R . .
C32 C 0.7345(3) 0.90830(9) 1.0537(2) 0.0485(7) Uani 1 1 d . B .
H34 H 0.6532 0.8965 1.0174 0.058 Uiso 1 1 calc R . .
H35 H 0.7548 0.9187 1.0112 0.058 Uiso 1 1 calc R . .
H36 H 0.7391 0.9324 1.0923 0.058 Uiso 1 1 calc R . .
C33 C 0.9350(3) 0.89592(12) 1.1945(2) 0.0627(9) Uani 1 1 d . . .
H37 H 0.9699 0.9124 1.1675 0.075 Uiso 1 1 calc R . .
H38 H 0.9930 0.8746 1.2386 0.075 Uiso 1 1 calc R . .
H39 H 0.9143 0.9157 1.2272 0.075 Uiso 1 1 calc R . .
C34 C 0.9652(2) 0.83352(10) 1.0894(2) 0.0475(7) Uani 1 1 d . . .
H49 H 1.0283 0.8471 1.1448 0.057 Uiso 1 1 calc R B .
C35 C 0.9949(2) 0.80667(11) 1.0416(2) 0.0513(7) Uani 1 1 d . . .
C36 C 1.1238(3) 0.79926(15) 1.0767(3) 0.0813(12) Uani 1 1 d . . .
H73 H 1.1481 0.8209 1.0495 0.098 Uiso 1 1 calc R B .
H74 H 1.1325 0.7703 1.0585 0.098 Uiso 1 1 calc R . .
H75 H 1.1744 0.8018 1.1449 0.098 Uiso 1 1 calc R . .
C37 C 0.9016(2) 0.78750(10) 0.9611(2) 0.0477(7) Uani 1 1 d . . .
H53 H 0.9189 0.7695 0.9259 0.057 Uiso 1 1 calc R B .
C38 C 0.7840(2) 0.79370(8) 0.93005(18) 0.0387(6) Uani 1 1 d . B .
C39 C 0.6838(2) 0.77213(9) 0.84252(18) 0.0407(6) Uani 1 1 d . B .
H54 H 0.6211 0.7937 0.8032 0.049 Uiso 1 1 calc R . .
H55 H 0.7145 0.7609 0.8067 0.049 Uiso 1 1 calc R . .
C40 C 0.7127(2) 0.69912(9) 0.90622(18) 0.0421(6) Uani 1 1 d . . .
H56 H 0.6754 0.6776 0.9243 0.051 Uiso 1 1 calc R . .
H57 H 0.7867 0.7093 0.9644 0.051 Uiso 1 1 calc R . .
C41 C 0.7484(3) 0.67594(10) 0.8485(2) 0.0505(7) Uani 1 1 d . . .
H58 H 0.6802 0.6585 0.7995 0.061 Uiso 1 1 calc R B .
H59 H 0.7684 0.6975 0.8175 0.061 Uiso 1 1 calc R . .
C42 C 0.8552(3) 0.64659(11) 0.9093(2) 0.0607(8) Uani 1 1 d . . .
H60 H 0.9242 0.6641 0.9553 0.073 Uiso 1 1 calc R . .
H61 H 0.8739 0.6310 0.8701 0.073 Uiso 1 1 calc R . .
H62 H 0.8363 0.6258 0.9417 0.073 Uiso 1 1 calc R . .
C43 C 0.5109(2) 0.72412(9) 0.78207(18) 0.0424(6) Uani 1 1 d . . .
H63 H 0.5196 0.7049 0.7408 0.051 Uiso 1 1 calc R . .
H64 H 0.4688 0.7506 0.7464 0.051 Uiso 1 1 calc R . .
C44 C 0.4358(2) 0.70149(9) 0.80838(17) 0.0393(6) Uani 1 1 d . . .
C45 C 0.4020(2) 0.65884(9) 0.78384(18) 0.0425(6) Uani 1 1 d . . .
H65 H 0.4338 0.6428 0.7562 0.051 Uiso 1 1 calc R . .
C46 C 0.3229(2) 0.63878(8) 0.79848(19) 0.0431(6) Uani 1 1 d . . .
C47 C 0.2841(3) 0.59256(9) 0.7696(2) 0.0555(8) Uani 1 1 d . . .
H76 H 0.2123 0.5919 0.7055 0.067 Uiso 1 1 calc R . .
H77 H 0.2664 0.5794 0.8117 0.067 Uiso 1 1 calc R . .
H78 H 0.3483 0.5764 0.7728 0.067 Uiso 1 1 calc R . .
C48 C 0.2747(2) 0.66408(8) 0.83567(18) 0.0420(6) Uani 1 1 d . . .
H69 H 0.2177 0.6512 0.8436 0.050 Uiso 1 1 calc R . .
C49 C 0.3053(2) 0.70725(8) 0.86192(18) 0.0385(6) Uani 1 1 d . . .
C50 C 0.2439(2) 0.73390(8) 0.8974(2) 0.0426(6) Uani 1 1 d . . .
C51 C 0.1435(3) 0.70864(10) 0.8936(3) 0.0584(8) Uani 1 1 d . . .
H4 H 0.1781 0.6844 0.9376 0.070 Uiso 1 1 calc R B .
H5 H 0.0872 0.6975 0.8303 0.070 Uiso 1 1 calc R . .
H6 H 0.1014 0.7279 0.9105 0.070 Uiso 1 1 calc R . .
C52 C 0.1849(3) 0.77402(10) 0.8358(2) 0.0522(7) Uani 1 1 d . . .
H1 H 0.1316 0.7651 0.7704 0.063 Uiso 1 1 calc R B .
H2 H 0.2467 0.7933 0.8429 0.063 Uiso 1 1 calc R . .
H3 H 0.1387 0.7892 0.8548 0.063 Uiso 1 1 calc R . .
C53 C 0.3348(2) 0.74706(9) 0.9997(2) 0.0478(7) Uani 1 1 d . . .
H7 H 0.4027 0.7617 1.0056 0.057 Uiso 1 1 calc R B .
H8 H 0.3630 0.7212 1.0392 0.057 Uiso 1 1 calc R . .
H9 H 0.2966 0.7667 1.0195 0.057 Uiso 1 1 calc R . .
C54 C 0.3927(2) 0.72597(8) 0.85235(17) 0.0379(5) Uani 1 1 d . B .
C55 C 0.4503(3) 1.01795(9) 0.7509(2) 0.0483(7) Uani 1 1 d . . .
H79 H 0.4635 1.0097 0.7025 0.058 Uiso 1 1 calc R . .
H80 H 0.5284 1.0253 0.8089 0.058 Uiso 1 1 calc R . .
C56 C 0.3661(3) 1.05619(10) 0.7184(2) 0.0553(7) Uani 1 1 d . . .
H81 H 0.3911 1.0765 0.7704 0.066 Uiso 1 1 calc R . .
H82 H 0.3623 1.0719 0.6672 0.066 Uiso 1 1 calc R . .
C57 C 0.2479(3) 1.03552(10) 0.6849(2) 0.0581(8) Uani 1 1 d . . .
H83 H 0.1951 1.0558 0.6895 0.070 Uiso 1 1 calc R . .
H84 H 0.2066 1.0254 0.6196 0.070 Uiso 1 1 calc R . .
C58 C 0.2845(3) 0.99821(10) 0.7512(2) 0.0523(7) Uani 1 1 d . . .
H85 H 0.2965 1.0078 0.8102 0.063 Uiso 1 1 calc R . .
H86 H 0.2231 0.9752 0.7231 0.063 Uiso 1 1 calc R . .
C59 C 0.6377(3) 0.69679(12) 1.0961(2) 0.0647(9) Uani 1 1 d . B .
H87 H 0.5849 0.6796 1.0388 0.078 Uiso 1 1 calc R . .
H88 H 0.5895 0.7082 1.1179 0.078 Uiso 1 1 calc R . .
C60 C 0.7374(3) 0.66945(12) 1.1700(3) 0.0771(11) Uani 1 1 d . . .
H89 H 0.7244 0.6386 1.1515 0.093 Uiso 1 1 calc R A 1
H90 H 0.7456 0.6725 1.2300 0.093 Uiso 1 1 calc R A 1
C61 C 0.8492(5) 0.68744(17) 1.1776(5) 0.0563(13) Uani 0.65 1 d P B 1
H91 H 0.9226 0.6843 1.2414 0.068 Uiso 0.65 1 calc PR B 1
H91A H 0.8611 0.6737 1.1321 0.068 Uiso 0.65 1 calc PR B 1
C62 C 0.8102(10) 0.7343(4) 1.1532(9) 0.052(2) Uani 0.65 1 d P B 1
H92 H 0.8177 0.7495 1.2064 0.062 Uiso 0.65 1 calc PR B 1
H92A H 0.8585 0.7498 1.1357 0.062 Uiso 0.65 1 calc PR B 1
C63 C 0.8445(9) 0.7000(4) 1.2184(8) 0.062(3) Uani 0.35 1 d P B 2
H93 H 0.8424 0.7192 1.2629 0.075 Uiso 0.35 1 calc PR B 2
H93A H 0.9206 0.6837 1.2520 0.075 Uiso 0.35 1 calc PR B 2
C64 C 0.8296(17) 0.7246(7) 1.1407(16) 0.052(4) Uani 0.35 1 d P B 2
H94 H 0.8572 0.7080 1.1078 0.063 Uiso 0.35 1 calc PR B 2
H94A H 0.8729 0.7525 1.1621 0.063 Uiso 0.35 1 calc PR B 2
Li1 Li 0.4413(4) 0.92348(14) 0.7668(3) 0.0400(9) Uani 1 1 d . . .
Li2 Li 0.5901(4) 0.87498(15) 0.8755(3) 0.0439(10) Uani 1 1 d . B .
Li3 Li 0.4684(4) 0.82175(15) 0.8891(3) 0.0459(10) Uani 1 1 d . . .
Li4 Li 0.6053(4) 0.76209(14) 0.9586(3) 0.0409(9) Uani 1 1 d . B .

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
O1 0.0353(9) 0.0391(10) 0.0388(9) 0.0007(7) 0.0220(8) -0.0023(7)
O2 0.0330(9) 0.0358(9) 0.0430(9) 0.0006(7) 0.0225(8) 0.0016(7)
O3 0.0313(9) 0.0363(9) 0.0433(9) 0.0008(7) 0.0209(8) 0.0005(7)
O4 0.0392(9) 0.0322(9) 0.0526(11) -0.0032(8) 0.0271(9) -0.0044(7)
O5 0.0496(11) 0.0352(10) 0.0556(11) 0.0026(8) 0.0330(9) 0.0044(8)
O6 0.0465(11) 0.0467(11) 0.0499(11) 0.0080(9) 0.0216(9) -0.0016(9)
N1 0.0335(10) 0.0348(11) 0.0424(11) -0.0026(9) 0.0231(9) 0.0004(8)
N2 0.0333(11) 0.0372(11) 0.0416(11) 0.0017(9) 0.0200(9) 0.0014(9)
C1 0.0340(12) 0.0332(13) 0.0403(13) 0.0013(10) 0.0229(11) 0.0046(10)
C2 0.0308(12) 0.0345(13) 0.0426(13) 0.0008(10) 0.0212(11) 0.0034(10)
C3 0.0358(13) 0.0365(13) 0.0463(14) -0.0007(11) 0.0240(12) -0.0006(10)
C4 0.0440(15) 0.0439(15) 0.0489(15) -0.0046(12) 0.0259(13) -0.0025(12)
C5 0.0382(14) 0.0442(15) 0.0462(15) 0.0021(12) 0.0203(12) 0.0034(11)
C6 0.0389(14) 0.0473(16) 0.0549(16) -0.0036(13) 0.0244(13) -0.0056(12)
C7 0.0346(13) 0.0438(15) 0.0504(15) 0.0083(12) 0.0272(12) 0.0045(11)
C8 0.0387(14) 0.0551(17) 0.0460(15) 0.0071(12) 0.0272(12) 0.0049(12)
C9 0.0474(17) 0.092(3) 0.0503(17) 0.0118(17) 0.0302(14) -0.0011(16)
C10 0.0339(13) 0.0556(17) 0.0384(13) -0.0008(12) 0.0196(11) 0.0045(11)
C11 0.0340(12) 0.0374(13) 0.0413(13) -0.0016(10) 0.0227(11) 0.0041(10)
C12 0.0382(13) 0.0390(14) 0.0425(13) -0.0043(11) 0.0245(11) 0.0013(11)
C13 0.0373(13) 0.0403(14) 0.0417(14) -0.0020(11) 0.0210(11) 0.0001(11)
C14 0.0492(16) 0.0489(17) 0.0454(15) -0.0037(13) 0.0184(13) 0.0003(13)
C15 0.063(2) 0.058(2) 0.0517(18) -0.0012(15) 0.0027(16) -0.0004(17)
C16 0.0389(13) 0.0414(14) 0.0451(14) -0.0062(11) 0.0252(12) -0.0051(11)
C17 0.0394(13) 0.0334(13) 0.0473(14) -0.0022(11) 0.0286(12) -0.0024(10)
C18 0.0360(14) 0.0502(16) 0.0449(14) -0.0058(12) 0.0217(12) -0.0046(11)
C19 0.0367(14) 0.0479(16) 0.0569(16) -0.0016(13) 0.0286(13) 0.0009(12)
C20 0.0427(17) 0.088(3) 0.0619(19) 0.0006(18) 0.0294(15) 0.0087(16)
C21 0.0453(15) 0.0443(15) 0.0551(16) -0.0013(12) 0.0360(13) 0.0020(12)
C22 0.0405(13) 0.0332(13) 0.0465(14) -0.0012(10) 0.0283(12) -0.0014(10)
C23 0.0452(14) 0.0404(14) 0.0460(14) -0.0048(11) 0.0299(12) -0.0010(11)
C24 0.0594(19) 0.071(2) 0.0570(18) -0.0091(16) 0.0393(16) -0.0012(16)
C25 0.0581(17) 0.0450(16) 0.0442(15) 0.0009(12) 0.0290(14) -0.0020(13)
C26 0.0568(17) 0.0410(15) 0.0518(16) -0.0078(12) 0.0300(14) -0.0058(13)
C27 0.0342(12) 0.0285(12) 0.0446(13) -0.0003(10) 0.0240(11) -0.0017(9)
C28 0.0361(13) 0.0340(13) 0.0432(13) 0.0021(10) 0.0241(11) 0.0002(10)
C29 0.0345(13) 0.0397(14) 0.0397(13) 0.0010(11) 0.0201(11) -0.0005(10)
C30 0.0386(14) 0.0466(15) 0.0457(14) -0.0055(12) 0.0242(12) -0.0007(11)
C31 0.0554(17) 0.065(2) 0.0483(16) 0.0024(14) 0.0325(14) 0.0079(15)
C32 0.0502(16) 0.0448(16) 0.0528(16) -0.0061(13) 0.0306(14) 0.0002(13)
C33 0.0430(16) 0.074(2) 0.0624(19) -0.0272(17) 0.0250(15) -0.0051(15)
C34 0.0372(14) 0.0529(17) 0.0470(15) -0.0091(13) 0.0208(12) -0.0062(12)
C35 0.0349(14) 0.0607(19) 0.0583(17) -0.0116(14) 0.0264(13) -0.0041(13)
C36 0.0394(17) 0.112(3) 0.087(3) -0.039(2) 0.0330(18) -0.0052(18)
C37 0.0410(14) 0.0527(17) 0.0563(17) -0.0098(13) 0.0317(13) -0.0010(12)
C38 0.0367(13) 0.0388(14) 0.0425(13) -0.0019(11) 0.0236(11) -0.0042(10)
C39 0.0415(14) 0.0398(14) 0.0446(14) 0.0003(11) 0.0267(12) -0.0013(11)
C40 0.0411(14) 0.0399(14) 0.0438(14) 0.0001(11) 0.0231(12) 0.0033(11)
C41 0.0504(16) 0.0471(16) 0.0502(16) -0.0016(13) 0.0264(14) 0.0095(13)
C42 0.0589(19) 0.0541(19) 0.0599(18) -0.0023(15) 0.0281(16) 0.0138(15)
C43 0.0382(14) 0.0457(15) 0.0389(13) -0.0019(11) 0.0192(11) -0.0004(11)
C44 0.0327(12) 0.0399(14) 0.0395(13) -0.0014(11) 0.0171(11) -0.0013(10)
C45 0.0371(13) 0.0410(15) 0.0422(14) -0.0086(11) 0.0182(11) -0.0004(11)
C46 0.0374(13) 0.0337(13) 0.0466(14) -0.0039(11) 0.0170(12) -0.0036(11)
C47 0.0527(17) 0.0378(15) 0.0678(19) -0.0106(14) 0.0294(15) -0.0074(13)
C48 0.0367(13) 0.0350(13) 0.0490(15) 0.0012(11) 0.0212(12) -0.0051(10)
C49 0.0326(12) 0.0355(13) 0.0437(14) 0.0011(11) 0.0194(11) -0.0001(10)
C50 0.0377(14) 0.0349(13) 0.0592(16) 0.0005(12) 0.0299(13) -0.0022(11)
C51 0.0494(17) 0.0506(18) 0.087(2) -0.0056(16) 0.0456(17) -0.0061(14)
C52 0.0410(15) 0.0451(16) 0.0691(19) 0.0062(14) 0.0306(14) 0.0038(12)
C53 0.0513(16) 0.0399(15) 0.0623(18) -0.0040(13) 0.0383(15) -0.0001(12)
C54 0.0320(12) 0.0315(13) 0.0394(13) 0.0002(10) 0.0139(11) -0.0002(10)
C55 0.0530(16) 0.0369(15) 0.0587(17) 0.0004(12) 0.0340(14) -0.0017(12)
C56 0.068(2) 0.0410(16) 0.0632(18) 0.0050(14) 0.0411(17) 0.0053(14)
C57 0.0579(19) 0.0448(17) 0.070(2) 0.0062(15) 0.0354(16) 0.0101(14)
C58 0.0574(17) 0.0423(16) 0.0700(19) 0.0030(14) 0.0438(16) 0.0073(13)
C59 0.0474(17) 0.075(2) 0.068(2) 0.0249(17) 0.0305(16) -0.0022(16)
C60 0.0515(19) 0.062(2) 0.095(3) 0.031(2) 0.0282(19) -0.0003(16)
C61 0.048(3) 0.037(3) 0.066(4) 0.010(3) 0.021(3) 0.003(2)
C62 0.041(5) 0.048(4) 0.058(4) 0.012(3) 0.023(3) 0.005(3)
C63 0.044(5) 0.077(8) 0.059(7) 0.003(6) 0.026(5) -0.009(5)
C64 0.024(6) 0.072(13) 0.051(8) 0.002(7) 0.015(5) -0.001(6)
Li1 0.040(2) 0.040(2) 0.040(2) -0.0022(18) 0.0229(19) -0.0009(18)
Li2 0.042(2) 0.042(2) 0.051(3) 0.007(2) 0.029(2) 0.0029(19)
Li3 0.040(2) 0.038(2) 0.059(3) 0.004(2) 0.028(2) 0.0022(19)
Li4 0.040(2) 0.035(2) 0.045(2) -0.0010(18) 0.0230(19) 0.0005(18)

_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
O1 C1 1.336(3) . ?
O1 Li2 1.784(5) . ?
O1 Li1 1.907(5) . ?
O2 C27 1.357(3) . ?
O2 Li3 1.888(5) . ?
O2 Li2 1.951(5) . ?
O2 Li1 1.996(5) . ?
O3 C28 1.357(3) . ?
O3 Li2 1.894(5) . ?
O3 Li3 1.928(5) . ?
O3 Li4 2.003(5) . ?
O4 C54 1.332(3) . ?
O4 Li3 1.779(5) . ?
O4 Li4 1.902(5) . ?
O5 C58 1.436(3) . ?
O5 C55 1.444(3) . ?
O5 Li1 1.947(5) . ?
O6 C62 1.397(13) . ?
O6 C59 1.432(3) . ?
O6 C64 1.57(2) . ?
O6 Li4 1.947(5) . ?
N1 C13 1.475(3) . ?
N1 C16 1.476(3) . ?
N1 C12 1.478(3) . ?
N1 Li1 2.037(5) . ?
N2 C40 1.469(3) . ?
N2 C39 1.480(3) . ?
N2 C43 1.481(3) . ?
N2 Li4 2.038(5) . ?
C1 C11 1.415(3) . ?
C1 C2 1.421(3) . ?
C1 Li1 2.686(5) . ?
C2 C7 1.395(4) . ?
C2 C3 1.536(3) . ?
C3 C4 1.533(4) . ?
C3 C5 1.535(4) . ?
C3 C6 1.535(4) . ?
C4 H43 0.9800 . ?
C4 H44 0.9800 . ?
C4 H45 0.9800 . ?
C5 H50 0.9800 . ?
C5 H51 0.9800 . ?
C5 H52 0.9800 . ?
C6 H46 0.9800 . ?
C6 H47 0.9800 . ?
C6 H48 0.9800 . ?
C7 C8 1.397(4) . ?
C7 H10 0.9500 . ?
C8 C10 1.377(4) . ?
C8 C9 1.511(4) . ?
C9 H66 0.9800 . ?
C9 H67 0.9800 . ?
C9 H68 0.9800 . ?
C10 C11 1.390(4) . ?
C10 H14 0.9500 . ?
C11 C12 1.499(3) . ?
C12 H15 0.9900 . ?
C12 H16 0.9900 . ?
C13 C14 1.523(4) . ?
C13 H17 0.9900 . ?
C13 H18 0.9900 . ?
C14 C15 1.513(4) . ?
C14 H19 0.9900 . ?
C14 H20 0.9900 . ?
C15 H70 0.9800 . ?
C15 H71 0.9800 . ?
C15 H72 0.9800 . ?
C16 C17 1.506(3) . ?
C16 H24 0.9900 . ?
C16 H25 0.9900 . ?
C17 C18 1.393(4) . ?
C17 C27 1.409(4) . ?
C18 C19 1.379(4) . ?
C18 H26 0.9500 . ?
C19 C21 1.384(4) . ?
C19 C20 1.509(4) . ?
C20 H27 0.9800 . ?
C20 H28 0.9800 . ?
C20 H29 0.9800 . ?
C21 C22 1.392(4) . ?
C21 H30 0.9500 . ?
C22 C27 1.417(3) . ?
C22 C23 1.541(4) . ?
C23 C26 1.532(4) . ?
C23 C25 1.532(4) . ?
C23 C24 1.540(4) . ?
C24 H21 0.9800 . ?
C24 H22 0.9800 . ?
C24 H23 0.9800 . ?
C25 H11 0.9800 . ?
C25 H12 0.9800 . ?
C25 H13 0.9800 . ?
C26 H31 0.9800 . ?
C26 H32 0.9800 . ?
C26 H33 0.9800 . ?
C27 Li1 2.525(5) . ?
C27 Li3 2.661(5) . ?
C28 C38 1.410(3) . ?
C28 C29 1.416(4) . ?
C28 Li2 2.569(5) . ?
C28 Li4 2.576(5) . ?
C29 C34 1.394(4) . ?
C29 C30 1.537(4) . ?
C30 C33 1.526(4) . ?
C30 C31 1.527(4) . ?
C30 C32 1.535(4) . ?
C31 H40 0.9800 . ?
C31 H41 0.9800 . ?
C31 H42 0.9800 . ?
C32 Li2 2.762(6) . ?
C32 H34 0.9800 . ?
C32 H35 0.9800 . ?
C32 H36 0.9800 . ?
C33 H37 0.9800 . ?
C33 H38 0.9800 . ?
C33 H39 0.9800 . ?
C34 C35 1.388(4) . ?
C34 H49 0.9500 . ?
C35 C37 1.381(4) . ?
C35 C36 1.512(4) . ?
C36 H73 0.9800 . ?
C36 H74 0.9800 . ?
C36 H75 0.9800 . ?
C37 C38 1.382(4) . ?
C37 H53 0.9500 . ?
C38 C39 1.505(4) . ?
C39 Li4 2.788(5) . ?
C39 H54 0.9900 . ?
C39 H55 0.9900 . ?
C40 C41 1.520(4) . ?
C40 H56 0.9900 . ?
C40 H57 0.9900 . ?
C41 C42 1.519(4) . ?
C41 H58 0.9900 . ?
C41 H59 0.9900 . ?
C42 H60 0.9800 . ?
C42 H61 0.9800 . ?
C42 H62 0.9800 . ?
C43 C44 1.507(4) . ?
C43 H63 0.9900 . ?
C43 H64 0.9900 . ?
C44 C45 1.382(4) . ?
C44 C54 1.418(4) . ?
C45 C46 1.386(4) . ?
C45 H65 0.9500 . ?
C46 C48 1.394(4) . ?
C46 C47 1.508(4) . ?
C47 H76 0.9800 . ?
C47 H77 0.9800 . ?
C47 H78 0.9800 . ?
C48 C49 1.395(4) . ?
C48 H69 0.9500 . ?
C49 C54 1.415(4) . ?
C49 C50 1.531(4) . ?
C50 C52 1.535(4) . ?
C50 C53 1.538(4) . ?
C50 C51 1.542(4) . ?
C51 H4 0.9800 . ?
C51 H5 0.9800 . ?
C51 H6 0.9800 . ?
C52 H1 0.9800 . ?
C52 H2 0.9800 . ?
C52 H3 0.9800 . ?
C53 H7 0.9800 . ?
C53 H8 0.9800 . ?
C53 H9 0.9800 . ?
C54 Li4 2.638(5) . ?
C55 C56 1.515(4) . ?
C55 H79 0.9900 . ?
C55 H80 0.9900 . ?
C56 C57 1.507(4) . ?
C56 H81 0.9900 . ?
C56 H82 0.9900 . ?
C57 C58 1.503(4) . ?
C57 H83 0.9900 . ?
C57 H84 0.9900 . ?
C58 H85 0.9900 . ?
C58 H86 0.9900 . ?
C59 C60 1.492(4) . ?
C59 H87 0.9900 . ?
C59 H88 0.9900 . ?
C60 C63 1.526(12) . ?
C60 C61 1.553(7) . ?
C60 H89 0.9900 . ?
C60 H90 0.9900 . ?
C61 C62 1.519(12) . ?
C61 H91 0.9900 . ?
C61 H91A 0.9900 . ?
C62 H92 0.9900 . ?
C62 H92A 0.9900 . ?
C63 C64 1.46(3) . ?
C63 H93 0.9900 . ?
C63 H93A 0.9900 . ?
C64 H94 0.9900 . ?
C64 H94A 0.9900 . ?
Li1 Li2 2.362(6) . ?
Li2 Li3 2.440(6) . ?
Li3 Li4 2.404(6) . ?

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
C1 O1 Li2 157.8(2) . . ?
C1 O1 Li1 110.60(19) . . ?
Li2 O1 Li1 79.5(2) . . ?
C27 O2 Li3 109.1(2) . . ?
C27 O2 Li2 168.5(2) . . ?
Li3 O2 Li2 78.9(2) . . ?
C27 O2 Li1 95.82(18) . . ?
Li3 O2 Li1 144.3(2) . . ?
Li2 O2 Li1 73.49(19) . . ?
C28 O3 Li2 103.13(19) . . ?
C28 O3 Li3 169.3(2) . . ?
Li2 O3 Li3 79.3(2) . . ?
C28 O3 Li4 98.30(18) . . ?
Li2 O3 Li4 147.3(2) . . ?
Li3 O3 Li4 75.38(19) . . ?
C54 O4 Li3 163.8(2) . . ?
C54 O4 Li4 108.0(2) . . ?
Li3 O4 Li4 81.4(2) . . ?
C58 O5 C55 108.7(2) . . ?
C58 O5 Li1 128.1(2) . . ?
C55 O5 Li1 119.8(2) . . ?
C62 O6 C59 107.3(5) . . ?
C59 O6 C64 107.4(9) . . ?
C62 O6 Li4 130.3(5) . . ?
C59 O6 Li4 122.0(2) . . ?
C64 O6 Li4 124.5(9) . . ?
C13 N1 C16 113.67(19) . . ?
C13 N1 C12 113.7(2) . . ?
C16 N1 C12 112.3(2) . . ?
C13 N1 Li1 105.06(19) . . ?
C16 N1 Li1 104.53(19) . . ?
C12 N1 Li1 106.55(19) . . ?
C40 N2 C39 112.1(2) . . ?
C40 N2 C43 113.2(2) . . ?
C39 N2 C43 112.1(2) . . ?
C40 N2 Li4 109.1(2) . . ?
C39 N2 Li4 103.7(2) . . ?
C43 N2 Li4 105.8(2) . . ?
O1 C1 C11 118.8(2) . . ?
O1 C1 C2 122.8(2) . . ?
C11 C1 C2 118.5(2) . . ?
C11 C1 Li1 90.02(17) . . ?
C2 C1 Li1 138.7(2) . . ?
C7 C2 C1 117.9(2) . . ?
C7 C2 C3 120.9(2) . . ?
C1 C2 C3 121.1(2) . . ?
C4 C3 C5 110.4(2) . . ?
C4 C3 C6 106.4(2) . . ?
C5 C3 C6 107.1(2) . . ?
C4 C3 C2 111.1(2) . . ?
C5 C3 C2 109.0(2) . . ?
C6 C3 C2 112.8(2) . . ?
C3 C4 H43 109.5 . . ?
C3 C4 H44 109.5 . . ?
H43 C4 H44 109.5 . . ?
C3 C4 H45 109.5 . . ?
H43 C4 H45 109.5 . . ?
H44 C4 H45 109.5 . . ?
C3 C5 H50 109.5 . . ?
C3 C5 H51 109.5 . . ?
H50 C5 H51 109.5 . . ?
C3 C5 H52 109.5 . . ?
H50 C5 H52 109.5 . . ?
H51 C5 H52 109.5 . . ?
C3 C6 H46 109.5 . . ?
C3 C6 H47 109.5 . . ?
H46 C6 H47 109.5 . . ?
C3 C6 H48 109.5 . . ?
H46 C6 H48 109.5 . . ?
H47 C6 H48 109.5 . . ?
C2 C7 C8 123.7(2) . . ?
C2 C7 H10 118.1 . . ?
C8 C7 H10 118.1 . . ?
C10 C8 C7 117.2(2) . . ?
C10 C8 C9 121.2(3) . . ?
C7 C8 C9 121.6(3) . . ?
C8 C9 H66 109.5 . . ?
C8 C9 H67 109.5 . . ?
H66 C9 H67 109.5 . . ?
C8 C9 H68 109.5 . . ?
H66 C9 H68 109.5 . . ?
H67 C9 H68 109.5 . . ?
C8 C10 C11 121.8(2) . . ?
C8 C10 H14 119.1 . . ?
C11 C10 H14 119.1 . . ?
C10 C11 C1 120.7(2) . . ?
C10 C11 C12 120.0(2) . . ?
C1 C11 C12 119.2(2) . . ?
N1 C12 C11 112.8(2) . . ?
N1 C12 H15 109.0 . . ?
C11 C12 H15 109.0 . . ?
N1 C12 H16 109.0 . . ?
C11 C12 H16 109.0 . . ?
H15 C12 H16 107.8 . . ?
N1 C13 C14 119.2(2) . . ?
N1 C13 H17 107.5 . . ?
C14 C13 H17 107.5 . . ?
N1 C13 H18 107.5 . . ?
C14 C13 H18 107.5 . . ?
H17 C13 H18 107.0 . . ?
C15 C14 C13 109.4(2) . . ?
C15 C14 H19 109.8 . . ?
C13 C14 H19 109.8 . . ?
C15 C14 H20 109.8 . . ?
C13 C14 H20 109.8 . . ?
H19 C14 H20 108.2 . . ?
C14 C15 H70 109.5 . . ?
C14 C15 H71 109.5 . . ?
H70 C15 H71 109.5 . . ?
C14 C15 H72 109.5 . . ?
H70 C15 H72 109.5 . . ?
H71 C15 H72 109.5 . . ?
N1 C16 C17 110.8(2) . . ?
N1 C16 H24 109.5 . . ?
C17 C16 H24 109.5 . . ?
N1 C16 H25 109.5 . . ?
C17 C16 H25 109.5 . . ?
H24 C16 H25 108.1 . . ?
C18 C17 C27 120.3(2) . . ?
C18 C17 C16 119.9(2) . . ?
C27 C17 C16 119.8(2) . . ?
C19 C18 C17 121.4(3) . . ?
C19 C18 H26 119.3 . . ?
C17 C18 H26 119.3 . . ?
C18 C19 C21 117.6(2) . . ?
C18 C19 C20 121.1(3) . . ?
C21 C19 C20 121.2(3) . . ?
C19 C20 H27 109.5 . . ?
C19 C20 H28 109.5 . . ?
H27 C20 H28 109.5 . . ?
C19 C20 H29 109.5 . . ?
H27 C20 H29 109.5 . . ?
H28 C20 H29 109.5 . . ?
C19 C21 C22 123.8(2) . . ?
C19 C21 H30 118.1 . . ?
C22 C21 H30 118.1 . . ?
C21 C22 C27 117.7(2) . . ?
C21 C22 C23 120.2(2) . . ?
C27 C22 C23 122.0(2) . . ?
C26 C23 C25 109.8(2) . . ?
C26 C23 C24 107.6(2) . . ?
C25 C23 C24 106.1(2) . . ?
C26 C23 C22 109.4(2) . . ?
C25 C23 C22 111.7(2) . . ?
C24 C23 C22 112.0(2) . . ?
C23 C24 H21 109.5 . . ?
C23 C24 H22 109.5 . . ?
H21 C24 H22 109.5 . . ?
C23 C24 H23 109.5 . . ?
H21 C24 H23 109.5 . . ?
H22 C24 H23 109.5 . . ?
C23 C25 H11 109.5 . . ?
C23 C25 H12 109.5 . . ?
H11 C25 H12 109.5 . . ?
C23 C25 H13 109.5 . . ?
H11 C25 H13 109.5 . . ?
H12 C25 H13 109.5 . . ?
C23 C26 H31 109.5 . . ?
C23 C26 H32 109.5 . . ?
H31 C26 H32 109.5 . . ?
C23 C26 H33 109.5 . . ?
H31 C26 H33 109.5 . . ?
H32 C26 H33 109.5 . . ?
O2 C27 C17 118.2(2) . . ?
O2 C27 C22 122.9(2) . . ?
C17 C27 C22 118.9(2) . . ?
O2 C27 Li1 51.85(15) . . ?
C17 C27 Li1 87.67(18) . . ?
C22 C27 Li1 130.0(2) . . ?
C17 C27 Li3 112.18(19) . . ?
C22 C27 Li3 112.7(2) . . ?
Li1 C27 Li3 90.92(16) . . ?
O3 C28 C38 118.7(2) . . ?
O3 C28 C29 122.5(2) . . ?
C38 C28 C29 118.8(2) . . ?
O3 C28 Li2 45.91(14) . . ?
C38 C28 Li2 112.3(2) . . ?
C29 C28 Li2 108.9(2) . . ?
O3 C28 Li4 50.28(15) . . ?
C38 C28 Li4 88.88(18) . . ?
C29 C28 Li4 131.6(2) . . ?
Li2 C28 Li4 93.25(16) . . ?
C34 C29 C28 117.6(2) . . ?
C34 C29 C30 120.9(2) . . ?
C28 C29 C30 121.5(2) . . ?
C33 C30 C31 107.6(2) . . ?
C33 C30 C32 106.3(2) . . ?
C31 C30 C32 109.3(2) . . ?
C33 C30 C29 112.3(2) . . ?
C31 C30 C29 110.1(2) . . ?
C32 C30 C29 111.1(2) . . ?
C30 C31 H40 109.5 . . ?
C30 C31 H41 109.5 . . ?
H40 C31 H41 109.5 . . ?
C30 C31 H42 109.5 . . ?
H40 C31 H42 109.5 . . ?
H41 C31 H42 109.5 . . ?
C30 C32 Li2 107.78(19) . . ?
C30 C32 H34 109.5 . . ?
Li2 C32 H34 46.8 . . ?
C30 C32 H35 109.5 . . ?
Li2 C32 H35 66.3 . . ?
H34 C32 H35 109.5 . . ?
C30 C32 H36 109.5 . . ?
Li2 C32 H36 141.3 . . ?
H34 C32 H36 109.5 . . ?
H35 C32 H36 109.5 . . ?
C30 C33 H37 109.5 . . ?
C30 C33 H38 109.5 . . ?
H37 C33 H38 109.5 . . ?
C30 C33 H39 109.5 . . ?
H37 C33 H39 109.5 . . ?
H38 C33 H39 109.5 . . ?
C35 C34 C29 124.0(3) . . ?
C35 C34 H49 118.0 . . ?
C29 C34 H49 118.0 . . ?
C37 C35 C34 117.0(2) . . ?
C37 C35 C36 122.1(3) . . ?
C34 C35 C36 120.9(3) . . ?
C35 C36 H73 109.5 . . ?
C35 C36 H74 109.5 . . ?
H73 C36 H74 109.5 . . ?
C35 C36 H75 109.5 . . ?
H73 C36 H75 109.5 . . ?
H74 C36 H75 109.5 . . ?
C35 C37 C38 122.0(3) . . ?
C35 C37 H53 119.0 . . ?
C38 C37 H53 119.0 . . ?
C37 C38 C28 120.5(2) . . ?
C37 C38 C39 121.1(2) . . ?
C28 C38 C39 118.4(2) . . ?
N2 C39 C38 111.7(2) . . ?
N2 C39 Li4 45.25(14) . . ?
C38 C39 Li4 79.30(17) . . ?
N2 C39 H54 109.3 . . ?
C38 C39 H54 109.3 . . ?
Li4 C39 H54 92.4 . . ?
N2 C39 H55 109.3 . . ?
C38 C39 H55 109.3 . . ?
Li4 C39 H55 152.8 . . ?
H54 C39 H55 108.0 . . ?
N2 C40 C41 117.9(2) . . ?
N2 C40 H56 107.8 . . ?
C41 C40 H56 107.8 . . ?
N2 C40 H57 107.8 . . ?
C41 C40 H57 107.8 . . ?
H56 C40 H57 107.2 . . ?
C42 C41 C40 111.1(2) . . ?
C42 C41 H58 109.4 . . ?
C40 C41 H58 109.4 . . ?
C42 C41 H59 109.4 . . ?
C40 C41 H59 109.4 . . ?
H58 C41 H59 108.0 . . ?
C41 C42 H60 109.5 . . ?
C41 C42 H61 109.5 . . ?
H60 C42 H61 109.5 . . ?
C41 C42 H62 109.5 . . ?
H60 C42 H62 109.5 . . ?
H61 C42 H62 109.5 . . ?
N2 C43 C44 113.2(2) . . ?
N2 C43 H63 108.9 . . ?
C44 C43 H63 108.9 . . ?
N2 C43 H64 108.9 . . ?
C44 C43 H64 108.9 . . ?
H63 C43 H64 107.8 . . ?
C45 C44 C54 120.6(2) . . ?
C45 C44 C43 120.9(2) . . ?
C54 C44 C43 118.4(2) . . ?
C44 C45 C46 121.8(2) . . ?
C44 C45 H65 119.1 . . ?
C46 C45 H65 119.1 . . ?
C45 C46 C48 117.0(2) . . ?
C45 C46 C47 121.6(3) . . ?
C48 C46 C47 121.3(3) . . ?
C46 C47 H76 109.5 . . ?
C46 C47 H77 109.5 . . ?
H76 C47 H77 109.5 . . ?
C46 C47 H78 109.5 . . ?
H76 C47 H78 109.5 . . ?
H77 C47 H78 109.5 . . ?
C46 C48 C49 123.9(2) . . ?
C46 C48 H69 118.1 . . ?
C49 C48 H69 118.1 . . ?
C48 C49 C54 117.8(2) . . ?
C48 C49 C50 121.2(2) . . ?
C54 C49 C50 121.0(2) . . ?
C49 C50 C52 110.0(2) . . ?
C49 C50 C53 110.3(2) . . ?
C52 C50 C53 110.7(2) . . ?
C49 C50 C51 112.5(2) . . ?
C52 C50 C51 106.2(2) . . ?
C53 C50 C51 107.1(2) . . ?
C50 C51 H4 109.5 . . ?
C50 C51 H5 109.5 . . ?
H4 C51 H5 109.5 . . ?
C50 C51 H6 109.5 . . ?
H4 C51 H6 109.5 . . ?
H5 C51 H6 109.5 . . ?
C50 C52 H1 109.5 . . ?
C50 C52 H2 109.5 . . ?
H1 C52 H2 109.5 . . ?
C50 C52 H3 109.5 . . ?
H1 C52 H3 109.5 . . ?
H2 C52 H3 109.5 . . ?
C50 C53 H7 109.5 . . ?
C50 C53 H8 109.5 . . ?
H7 C53 H8 109.5 . . ?
C50 C53 H9 109.5 . . ?
H7 C53 H9 109.5 . . ?
H8 C53 H9 109.5 . . ?
O4 C54 C49 122.6(2) . . ?
O4 C54 C44 118.9(2) . . ?
C49 C54 C44 118.5(2) . . ?
C49 C54 Li4 138.6(2) . . ?
C44 C54 Li4 88.86(18) . . ?
O5 C55 C56 106.8(2) . . ?
O5 C55 H79 110.4 . . ?
C56 C55 H79 110.4 . . ?
O5 C55 H80 110.4 . . ?
C56 C55 H80 110.4 . . ?
H79 C55 H80 108.6 . . ?
C57 C56 C55 103.2(2) . . ?
C57 C56 H81 111.1 . . ?
C55 C56 H81 111.1 . . ?
C57 C56 H82 111.1 . . ?
C55 C56 H82 111.1 . . ?
H81 C56 H82 109.1 . . ?
C58 C57 C56 102.3(3) . . ?
C58 C57 H83 111.3 . . ?
C56 C57 H83 111.3 . . ?
C58 C57 H84 111.3 . . ?
C56 C57 H84 111.3 . . ?
H83 C57 H84 109.2 . . ?
O5 C58 C57 105.1(2) . . ?
O5 C58 H85 110.7 . . ?
C57 C58 H85 110.7 . . ?
O5 C58 H86 110.7 . . ?
C57 C58 H86 110.7 . . ?
H85 C58 H86 108.8 . . ?
O6 C59 C60 107.0(2) . . ?
O6 C59 H87 110.3 . . ?
C60 C59 H87 110.3 . . ?
O6 C59 H88 110.3 . . ?
C60 C59 H88 110.3 . . ?
H87 C59 H88 108.6 . . ?
C59 C60 C63 103.9(5) . . ?
C59 C60 C61 103.8(3) . . ?
C59 C60 H89 111.0 . . ?
C63 C60 H89 135.6 . . ?
C61 C60 H89 111.0 . . ?
C59 C60 H90 111.0 . . ?
C63 C60 H90 81.9 . . ?
C61 C60 H90 111.0 . . ?
H89 C60 H90 109.0 . . ?
C62 C61 C60 98.5(5) . . ?
C62 C61 H91 112.1 . . ?
C60 C61 H91 112.1 . . ?
C62 C61 H91A 112.1 . . ?
C60 C61 H91A 112.1 . . ?
H91 C61 H91A 109.7 . . ?
O6 C62 C61 103.9(8) . . ?
O6 C62 H92 111.0 . . ?
C61 C62 H92 111.0 . . ?
O6 C62 H92A 111.0 . . ?
C61 C62 H92A 111.0 . . ?
H92 C62 H92A 109.0 . . ?
C64 C63 C60 103.0(11) . . ?
C64 C63 H93 111.2 . . ?
C60 C63 H93 111.2 . . ?
C64 C63 H93A 111.2 . . ?
C60 C63 H93A 111.2 . . ?
H93 C63 H93A 109.1 . . ?
C63 C64 O6 101.5(12) . . ?
C63 C64 H94 111.5 . . ?
O6 C64 H94 111.5 . . ?
C63 C64 H94A 111.5 . . ?
O6 C64 H94A 111.5 . . ?
H94 C64 H94A 109.3 . . ?
O1 Li1 O5 121.3(2) . . ?
O1 Li1 O2 99.9(2) . . ?
O5 Li1 O2 119.5(2) . . ?
O1 Li1 N1 99.0(2) . . ?
O5 Li1 N1 114.3(2) . . ?
O2 Li1 N1 98.6(2) . . ?
O1 Li1 Li2 47.96(15) . . ?
O5 Li1 Li2 136.7(2) . . ?
O2 Li1 Li2 52.36(16) . . ?
N1 Li1 Li2 108.9(2) . . ?
O1 Li1 C27 131.5(2) . . ?
O5 Li1 C27 99.02(19) . . ?
O2 Li1 C27 32.33(10) . . ?
N1 Li1 C27 85.99(17) . . ?
Li2 Li1 C27 84.62(18) . . ?
O1 Li1 C1 27.75(10) . . ?
O5 Li1 C1 110.4(2) . . ?
O2 Li1 C1 124.0(2) . . ?
N1 Li1 C1 81.70(16) . . ?
Li2 Li1 C1 74.41(17) . . ?
C27 Li1 C1 150.6(2) . . ?
O1 Li2 O3 150.8(3) . . ?
O1 Li2 O2 106.2(2) . . ?
O3 Li2 O2 98.5(2) . . ?
O1 Li2 Li1 52.56(16) . . ?
O3 Li2 Li1 151.7(3) . . ?
O2 Li2 Li1 54.14(16) . . ?
O1 Li2 Li3 144.4(3) . . ?
O3 Li2 Li3 50.93(16) . . ?
O2 Li2 Li3 49.42(15) . . ?
Li1 Li2 Li3 100.7(2) . . ?
O1 Li2 C28 123.0(2) . . ?
O3 Li2 C28 30.96(10) . . ?
O2 Li2 C28 129.4(2) . . ?
Li1 Li2 C28 174.1(2) . . ?
Li3 Li2 C28 81.50(18) . . ?
O1 Li2 C32 109.0(2) . . ?
O3 Li2 C32 78.10(17) . . ?
O2 Li2 C32 105.5(2) . . ?
Li1 Li2 C32 113.7(2) . . ?
Li3 Li2 C32 103.4(2) . . ?
C28 Li2 C32 70.71(14) . . ?
O4 Li3 O2 152.1(3) . . ?
O4 Li3 O3 104.7(2) . . ?
O2 Li3 O3 99.6(2) . . ?
O4 Li3 Li4 51.50(16) . . ?
O2 Li3 Li4 152.7(3) . . ?
O3 Li3 Li4 53.72(16) . . ?
O4 Li3 Li2 144.2(3) . . ?
O2 Li3 Li2 51.68(16) . . ?
O3 Li3 Li2 49.73(16) . . ?
Li4 Li3 Li2 101.1(2) . . ?
O4 Li3 C27 126.2(2) . . ?
O2 Li3 C27 28.82(10) . . ?
O3 Li3 C27 128.2(2) . . ?
Li4 Li3 C27 177.1(3) . . ?
Li2 Li3 C27 80.25(18) . . ?
O4 Li4 O6 121.5(2) . . ?
O4 Li4 O3 97.5(2) . . ?
O6 Li4 O3 121.6(2) . . ?
O4 Li4 N2 99.1(2) . . ?
O6 Li4 N2 113.4(2) . . ?
O3 Li4 N2 99.3(2) . . ?
O4 Li4 Li3 47.05(15) . . ?
O6 Li4 Li3 137.0(3) . . ?
O3 Li4 Li3 50.89(15) . . ?
N2 Li4 Li3 109.5(2) . . ?
O4 Li4 C28 127.5(2) . . ?
O6 Li4 C28 103.60(19) . . ?
O3 Li4 C28 31.42(10) . . ?
N2 Li4 C28 84.76(17) . . ?
Li3 Li4 C28 82.04(18) . . ?
O4 Li4 C54 28.71(10) . . ?
O6 Li4 C54 107.2(2) . . ?
O3 Li4 C54 124.0(2) . . ?
N2 Li4 C54 83.64(17) . . ?
Li3 Li4 C54 75.18(17) . . ?
C28 Li4 C54 149.2(2) . . ?
O4 Li4 C39 107.6(2) . . ?
O6 Li4 C39 125.5(2) . . ?
O3 Li4 C39 68.74(15) . . ?
N2 Li4 C39 31.03(10) . . ?
Li3 Li4 C39 93.19(19) . . ?
C28 Li4 C39 55.50(12) . . ?
C54 Li4 C39 104.89(17) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.50
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.294
_refine_diff_density_min         -0.262
_refine_diff_density_rms         0.047

#===END