#------------------------------------------------------------------------------
#$Date: 2016-03-22 11:32:17 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178903 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/32/4113279.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4113279
loop_
_publ_author_name
'Anne J. McNeil'
'Gilman E. S. Toombes'
'Sol M. Gruner'
'Emil Lobkovsky'
'David B. Collum'
'Sithamalli V. Chandramouli'
'Benoit J. Vanasse'
'Timothy A. Ayers'
_publ_section_title
;
 Diastereoselective Alkylation of β-Amino Esters: Structural and Rate
 Studies Reveal Alkylations of Hexameric Lithium Enolates
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16559
_journal_page_last               16568
_journal_paper_doi               10.1021/ja045144i
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'C15 H30 Li3 N3 O6'
_chemical_formula_weight         369.24
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.83(3)
_cell_angle_beta                 104.60(2)
_cell_angle_gamma                111.29(3)
_cell_formula_units_Z            4
_cell_length_a                   13.423(11)
_cell_length_b                   13.495(12)
_cell_length_c                   13.817(12)
_cell_measurement_temperature    173(2)
_cell_volume                     2235(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'Bruker 1K CCD area detector'
_diffrn_measurement_method       '0.6 deg. omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0575
_diffrn_reflns_av_sigmaI/netI    0.1165
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9964
_diffrn_reflns_theta_full        23.26
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  0.9920
_exptl_absorpt_correction_T_min  0.9684
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.097
_exptl_crystal_density_meas      0
_exptl_crystal_description       irregular
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.249
_refine_diff_density_min         -0.284
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.949
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     772
_refine_ls_number_reflns         6120
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.949
_refine_ls_R_factor_all          0.1275
_refine_ls_R_factor_gt           0.0665
_refine_ls_shift/su_max          2.283
_refine_ls_shift/su_mean         0.100
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0939P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1502
_refine_ls_wR_factor_ref         0.1793
_reflns_number_gt                3433
_reflns_number_total             6120
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja045144isi20040922_100526.cif
_cod_data_source_block           am1
_cod_database_code               4113279
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
O11 O 0.4305(2) 1.0657(2) 0.2716(2) 0.0440(8) Uani 1 1 d .
O12 O 0.4102(2) 0.9865(2) 0.1226(2) 0.0375(7) Uani 1 1 d .
O21 O 0.6811(2) 1.3332(2) 0.0219(2) 0.0457(8) Uani 1 1 d .
O22 O 0.6310(2) 1.1668(2) 0.0513(2) 0.0388(7) Uani 1 1 d .
O31 O 0.7762(2) 0.9437(2) 0.1300(2) 0.0485(8) Uani 1 1 d .
O32 O 0.6138(2) 0.9602(2) 0.1091(2) 0.0400(7) Uani 1 1 d .
N11 N 0.1650(3) 0.8744(4) 0.0098(4) 0.0546(11) Uani 1 1 d .
H11E H 0.121(4) 0.825(4) -0.044(4) 0.054(15) Uiso 1 1 d .
H11D H 0.132(5) 0.929(5) 0.035(5) 0.11(2) Uiso 1 1 d .
N21 N 0.6959(3) 1.1619(4) 0.2753(3) 0.0448(10) Uani 1 1 d .
H21E H 0.689(4) 1.200(4) 0.324(4) 0.07(2) Uiso 1 1 d .
H21D H 0.705(3) 1.117(3) 0.314(3) 0.043(14) Uiso 1 1 d .
N31 N 0.4695(3) 0.7964(3) 0.2162(3) 0.0446(10) Uani 1 1 d .
H31E H 0.409(4) 0.780(3) 0.247(3) 0.060(15) Uiso 1 1 d .
H31D H 0.477(3) 0.737(3) 0.215(3) 0.029(12) Uiso 1 1 d .
C11 C 0.3953(5) 1.0743(4) 0.3587(4) 0.0538(13) Uani 1 1 d .
H11C H 0.327(4) 1.087(4) 0.340(3) 0.065(17) Uiso 1 1 d .
H11B H 0.451(4) 1.136(4) 0.408(3) 0.054(13) Uiso 1 1 d .
H11A H 0.376(4) 1.005(4) 0.388(4) 0.079(16) Uiso 1 1 d .
C12 C 0.3612(3) 0.9870(3) 0.1929(3) 0.0351(10) Uani 1 1 d .
C13 C 0.2561(4) 0.9186(4) 0.1912(4) 0.0425(11) Uani 1 1 d .
H13 H 0.231(3) 0.928(2) 0.245(3) 0.014(9) Uiso 1 1 d .
C14 C 0.1830(3) 0.8302(4) 0.1059(3) 0.0440(11) Uani 1 1 d .
H14 H 0.225(4) 0.776(3) 0.097(3) 0.057(13) Uiso 1 1 d .
C15 C 0.0724(4) 0.7642(5) 0.1277(5) 0.0634(16) Uani 1 1 d .
H15C H 0.031(4) 0.711(4) 0.075(4) 0.057(16) Uiso 1 1 d .
H15B H 0.087(4) 0.739(4) 0.199(4) 0.079(16) Uiso 1 1 d .
H15A H 0.015(5) 0.809(4) 0.137(4) 0.101(19) Uiso 1 1 d .
C21 C 0.7517(5) 1.4425(4) 0.0505(5) 0.0585(15) Uani 1 1 d .
H21C H 0.750(4) 1.475(4) 0.118(4) 0.060(15) Uiso 1 1 d .
H21B H 0.729(4) 1.475(4) 0.001(4) 0.079(18) Uiso 1 1 d .
H21A H 0.839(5) 1.447(4) 0.058(4) 0.089(17) Uiso 1 1 d .
C22 C 0.6997(3) 1.2642(3) 0.0878(3) 0.0389(11) Uani 1 1 d .
C23 C 0.7793(3) 1.2979(4) 0.1764(3) 0.0435(11) Uani 1 1 d .
H23 H 0.825(3) 1.373(3) 0.204(3) 0.034(10) Uiso 1 1 d .
C24 C 0.7983(3) 1.2201(4) 0.2441(3) 0.0445(12) Uani 1 1 d .
H24 H 0.813(3) 1.167(3) 0.208(3) 0.036(12) Uiso 1 1 d .
C25 C 0.9014(5) 1.2751(5) 0.3345(5) 0.0627(16) Uani 1 1 d .
H25C H 0.884(4) 1.328(4) 0.369(4) 0.071(18) Uiso 1 1 d .
H25B H 0.969(4) 1.314(4) 0.309(3) 0.071(15) Uiso 1 1 d .
H25A H 0.914(3) 1.223(4) 0.378(3) 0.055(13) Uiso 1 1 d .
C31 C 0.8656(4) 0.9179(5) 0.1881(6) 0.0691(18) Uani 1 1 d .
H31C H 0.927(4) 0.933(4) 0.144(4) 0.078(15) Uiso 1 1 d .
H31B H 0.843(4) 0.836(4) 0.194(4) 0.084(17) Uiso 1 1 d .
H31A H 0.895(5) 0.963(5) 0.261(5) 0.10(2) Uiso 1 1 d .
C32 C 0.6856(3) 0.9289(3) 0.1694(3) 0.0372(10) Uani 1 1 d .
C33 C 0.6749(3) 0.8907(3) 0.2546(3) 0.0429(11) Uani 1 1 d .
H33 H 0.736(4) 0.866(3) 0.295(3) 0.060(13) Uiso 1 1 d .
C34 C 0.5725(3) 0.8758(4) 0.2914(3) 0.0455(12) Uani 1 1 d .
H34 H 0.559(3) 0.946(3) 0.299(3) 0.039(11) Uiso 1 1 d .
C35 C 0.5849(5) 0.8441(6) 0.3955(4) 0.0653(15) Uani 1 1 d .
H35C H 0.598(4) 0.779(4) 0.391(3) 0.057(15) Uiso 1 1 d .
H35B H 0.502(6) 0.851(5) 0.417(5) 0.14(2) Uiso 1 1 d .
H35A H 0.637(4) 0.905(4) 0.444(4) 0.064(15) Uiso 1 1 d .
Li1 Li 0.5702(5) 1.0790(5) 0.1476(5) 0.0397(17) Uani 1 1 d .
Li2 Li 0.4573(5) 0.8652(5) 0.0867(5) 0.0393(17) Uani 1 1 d .
Li3 Li 0.6805(5) 1.0481(6) 0.0164(5) 0.0429(18) Uani 1 1 d .
O11' O 0.6616(2) 0.2817(2) 0.5072(2) 0.0419(7) Uani 1 1 d .
O12' O 0.6266(2) 0.4240(2) 0.54245(19) 0.0343(7) Uani 1 1 d .
O21' O 0.2050(2) 0.2463(2) 0.3350(2) 0.0471(8) Uani 1 1 d .
O22' O 0.3767(2) 0.3714(2) 0.37895(19) 0.0348(7) Uani 1 1 d .
O31' O 0.5602(2) 0.6024(2) 0.2354(2) 0.0412(7) Uani 1 1 d .
O32' O 0.58709(19) 0.54702(19) 0.38175(19) 0.0314(7) Uani 1 1 d .
N11' N 0.6987(3) 0.4871(4) 0.7705(3) 0.0392(9) Uani 1 1 d .
H11L H 0.717(3) 0.547(3) 0.812(3) 0.032(12) Uiso 1 1 d .
H11K H 0.683(4) 0.438(4) 0.810(4) 0.056(15) Uiso 1 1 d .
N21' N 0.5232(3) 0.3106(3) 0.2663(3) 0.0399(9) Uani 1 1 d .
H21L H 0.511(3) 0.239(4) 0.265(3) 0.053(13) Uiso 1 1 d .
H21K H 0.588(4) 0.341(3) 0.239(3) 0.051(12) Uiso 1 1 d .
N31' N 0.8302(3) 0.6149(5) 0.4889(4) 0.0519(12) Uani 1 1 d .
H31L H 0.860(4) 0.691(4) 0.492(4) 0.065(16) Uiso 1 1 d .
H31K H 0.861(5) 0.597(4) 0.529(4) 0.07(2) Uiso 1 1 d .
C11' C 0.7139(6) 0.2094(5) 0.5373(5) 0.0551(14) Uani 1 1 d .
H11H H 0.704(3) 0.192(3) 0.602(3) 0.031(11) Uiso 1 1 d .
H11G H 0.779(4) 0.238(3) 0.528(3) 0.049(16) Uiso 1 1 d .
H11F H 0.673(4) 0.144(4) 0.476(4) 0.077(16) Uiso 1 1 d .
C12' C 0.6904(3) 0.3714(3) 0.5750(3) 0.0336(10) Uani 1 1 d .
C13' C 0.7722(4) 0.4004(4) 0.6623(3) 0.0400(12) Uani 1 1 d .
H13' H 0.802(4) 0.357(3) 0.673(3) 0.051(15) Uiso 1 1 d .
C14' C 0.7989(3) 0.4961(4) 0.7348(3) 0.0389(11) Uani 1 1 d .
H14' H 0.821(3) 0.561(3) 0.708(3) 0.048(12) Uiso 1 1 d .
C15' C 0.9029(4) 0.5170(5) 0.8219(4) 0.0559(14) Uani 1 1 d .
H15H H 0.917(4) 0.580(4) 0.864(4) 0.054(15) Uiso 1 1 d .
H15G H 0.970(5) 0.531(4) 0.794(4) 0.082(17) Uiso 1 1 d .
H15F H 0.886(4) 0.455(4) 0.858(4) 0.073(17) Uiso 1 1 d .
C21' C 0.1124(4) 0.1697(5) 0.2595(5) 0.0636(15) Uani 1 1 d .
H21H H 0.132(4) 0.102(4) 0.231(3) 0.065(14) Uiso 1 1 d .
H21G H 0.054(4) 0.151(4) 0.302(4) 0.077(15) Uiso 1 1 d .
H21F H 0.098(4) 0.206(4) 0.194(4) 0.088(18) Uiso 1 1 d .
C22' C 0.3054(3) 0.2953(3) 0.3068(3) 0.0332(10) Uani 1 1 d .
C23' C 0.3182(3) 0.2657(3) 0.2196(3) 0.0356(10) Uani 1 1 d .
H23' H 0.266(3) 0.208(3) 0.174(3) 0.036(11) Uiso 1 1 d .
C24' C 0.4263(3) 0.3187(4) 0.1910(3) 0.0384(11) Uani 1 1 d .
H24' H 0.446(3) 0.390(3) 0.190(2) 0.021(9) Uiso 1 1 d .
C25' C 0.4160(5) 0.2756(6) 0.0860(4) 0.0571(14) Uani 1 1 d .
H25H H 0.397(4) 0.205(4) 0.079(4) 0.071(19) Uiso 1 1 d .
H25G H 0.484(5) 0.318(4) 0.064(4) 0.084(17) Uiso 1 1 d .
H25F H 0.348(4) 0.291(3) 0.038(3) 0.060(13) Uiso 1 1 d .
C31' C 0.5843(5) 0.6154(5) 0.1411(4) 0.0566(14) Uani 1 1 d .
H31H H 0.652(4) 0.686(4) 0.148(3) 0.052(12) Uiso 1 1 d .
H31H H 0.599(3) 0.554(3) 0.116(3) 0.045(13) Uiso 1 1 d .
H31F H 0.518(4) 0.619(4) 0.090(4) 0.068(15) Uiso 1 1 d .
C32' C 0.6352(3) 0.5806(3) 0.3119(3) 0.0328(10) Uani 1 1 d .
C33' C 0.7392(3) 0.5930(3) 0.3091(4) 0.0391(11) Uani 1 1 d .
H33' H 0.762(3) 0.610(3) 0.253(3) 0.029(10) Uiso 1 1 d .
C34' C 0.8160(3) 0.5624(4) 0.3879(4) 0.0467(12) Uani 1 1 d .
H34' H 0.784(3) 0.487(3) 0.390(3) 0.031(11) Uiso 1 1 d .
C35' C 0.9289(4) 0.5841(6) 0.3638(5) 0.0681(16) Uani 1 1 d .
H35H H 0.967(4) 0.662(4) 0.367(3) 0.064(16) Uiso 1 1 d .
H35G H 0.912(4) 0.540(4) 0.285(4) 0.087(17) Uiso 1 1 d .
H35F H 0.969(5) 0.556(5) 0.417(5) 0.10(2) Uiso 1 1 d .
Li1' Li 0.5344(5) 0.3901(5) 0.4024(5) 0.0390(17) Uani 1 1 d .
Li2' Li 0.6793(5) 0.5785(5) 0.5195(5) 0.0400(17) Uani 1 1 d .
Li3' Li 0.4286(5) 0.5238(5) 0.3529(5) 0.0403(17) Uani 1 1 d .
C1S C 0.887(4) 0.947(5) 0.515(4) 0.28(3) Uani 0.50 1 d P
C2S C 0.9264(13) 0.9176(11) 0.4889(13) 0.144(6) Uani 1 1 d .
C3S C 0.9926(15) 0.8892(12) 0.527(2) 0.158(11) Uani 0.50 1 d P
C4S C 1.072(2) 0.933(2) 0.4289(16) 0.299(11) Uani 1 1 d .
C5S C 1.0584(18) 0.9721(13) 0.4989(15) 0.124(8) Uani 0.50 1 d P
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'
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
C12 O11 C11 119.0(4) . .
C12 O12 Li3 117.9(3) . 2_675
C12 O12 Li1 119.7(3) . .
Li3 O12 Li1 116.6(3) 2_675 .
C12 O12 Li2 123.8(3) . .
Li3 O12 Li2 84.5(3) 2_675 .
Li1 O12 Li2 84.6(3) . .
C22 O21 C21 116.7(4) . .
C22 O22 Li2 119.8(3) . 2_675
C22 O22 Li1 115.8(3) . .
Li2 O22 Li1 117.9(3) 2_675 .
C22 O22 Li3 123.3(3) . .
Li2 O22 Li3 85.4(3) 2_675 .
Li1 O22 Li3 86.3(3) . .
C32 O31 C31 117.5(4) . .
C32 O31 Li3 80.2(3) . .
C31 O31 Li3 158.0(3) . .
C32 O32 Li3 111.0(3) . .
C32 O32 Li2 114.6(3) . .
Li3 O32 Li2 127.9(3) . .
C32 O32 Li1 124.8(3) . .
Li3 O32 Li1 87.5(3) . .
Li2 O32 Li1 86.6(3) . .
C14 N11 Li3 108.4(3) . 2_675
C24 N21 Li1 107.8(4) . .
C34 N31 Li2 105.0(3) . .
O12 C12 O11 110.4(3) . .
O12 C12 C13 126.1(4) . .
O11 C12 C13 123.5(4) . .
C12 C13 C14 122.7(4) . .
N11 C14 C13 110.3(4) . .
N11 C14 C15 112.1(4) . .
C13 C14 C15 110.7(4) . .
O22 C22 C23 127.6(4) . .
O22 C22 O21 110.1(3) . .
C23 C22 O21 122.3(4) . .
O22 C22 Li1 39.3(2) . .
C23 C22 Li1 95.1(3) . .
O21 C22 Li1 136.2(3) . .
C22 C23 C24 120.4(4) . .
C23 C24 N21 110.2(4) . .
C23 C24 C25 111.0(4) . .
N21 C24 C25 112.6(4) . .
O32 C32 C33 125.1(4) . .
O32 C32 O31 109.5(3) . .
C33 C32 O31 125.4(4) . .
O32 C32 Li3 42.1(2) . .
C33 C32 Li3 162.0(4) . .
O31 C32 Li3 69.0(2) . .
O32 C32 Li2 40.0(2) . .
C33 C32 Li2 93.1(3) . .
O31 C32 Li2 134.9(3) . .
Li3 C32 Li2 79.6(2) . .
C32 C33 C34 122.1(4) . .
C35 C34 N31 111.8(4) . .
C35 C34 C33 112.5(4) . .
N31 C34 C33 109.8(4) . .
O22 Li1 O12 124.2(3) . .
O22 Li1 O32 93.5(3) . .
O12 Li1 O32 94.8(3) . .
O22 Li1 N21 97.4(3) . .
O12 Li1 N21 133.5(4) . .
O32 Li1 N21 103.0(3) . .
O22 Li1 Li2 117.8(4) . .
O12 Li1 Li2 48.7(2) . .
O32 Li1 Li2 46.2(2) . .
N21 Li1 Li2 131.1(3) . .
O22 Li1 Li3 48.1(2) . .
O12 Li1 Li3 119.0(3) . .
O32 Li1 Li3 45.4(2) . .
N21 Li1 Li3 103.6(3) . .
Li2 Li1 Li3 80.3(3) . .
O22 Li1 C22 24.90(14) . .
O12 Li1 C22 138.8(3) . .
O32 Li1 C22 108.1(3) . .
N21 Li1 C22 74.7(2) . .
Li2 Li1 C22 142.0(3) . .
Li3 Li1 C22 64.9(2) . .
O22 Li1 Li2 30.78(18) . 2_675
O12 Li1 Li2 94.5(3) . 2_675
O32 Li1 Li2 88.3(3) . 2_675
N21 Li1 Li2 128.1(3) . 2_675
Li2 Li1 Li2 92.9(3) . 2_675
Li3 Li1 Li2 51.6(2) . 2_675
C22 Li1 Li2 53.88(19) . 2_675
O22 Li1 Li3 94.1(3) . 2_675
O12 Li1 Li3 31.24(18) . 2_675
O32 Li1 Li3 88.9(3) . 2_675
N21 Li1 Li3 162.8(4) . 2_675
Li2 Li1 Li3 51.3(2) . 2_675
Li3 Li1 Li3 93.6(3) . 2_675
C22 Li1 Li3 113.7(3) . 2_675
Li2 Li1 Li3 63.7(2) 2_675 2_675
O22 Li2 O32 114.7(4) 2_675 .
O22 Li2 N31 140.2(4) 2_675 .
O32 Li2 N31 99.9(3) . .
O22 Li2 O12 95.1(3) 2_675 .
O32 Li2 O12 94.0(3) . .
N31 Li2 O12 101.9(4) . .
O22 Li2 Li3 49.1(2) 2_675 2_675
O32 Li2 Li3 111.4(3) . 2_675
N31 Li2 Li3 134.8(4) . 2_675
O12 Li2 Li3 46.0(2) . 2_675
O22 Li2 Li1 112.6(3) 2_675 .
O32 Li2 Li1 47.2(2) . .
N31 Li2 Li1 105.2(3) . .
O12 Li2 Li1 46.8(2) . .
Li3 Li2 Li1 76.4(3) 2_675 .
O22 Li2 C32 130.5(3) 2_675 .
O32 Li2 C32 25.42(14) . .
N31 Li2 C32 76.9(2) . .
O12 Li2 C32 109.2(3) . .
Li3 Li2 C32 136.5(3) 2_675 .
Li1 Li2 C32 64.9(2) . .
O22 Li2 Li1 31.32(18) 2_675 2_675
O32 Li2 Li1 84.2(3) . 2_675
N31 Li2 Li1 166.6(4) . 2_675
O12 Li2 Li1 90.5(3) . 2_675
Li3 Li2 Li1 52.8(2) 2_675 2_675
Li1 Li2 Li1 87.1(3) . 2_675
C32 Li2 Li1 104.1(2) . 2_675
O22 Li2 Li3 89.5(3) 2_675 .
O32 Li2 Li3 25.89(17) . .
N31 Li2 Li3 125.6(3) . .
O12 Li2 Li3 90.5(3) . .
Li3 Li2 Li3 90.7(3) 2_675 .
Li1 Li2 Li3 50.0(2) . .
C32 Li2 Li3 49.30(18) . .
Li1 Li2 Li3 58.54(19) 2_675 .
O12 Li3 O32 115.0(3) 2_675 .
O12 Li3 O22 95.0(3) 2_675 .
O32 Li3 O22 92.6(3) . .
O12 Li3 N11 97.9(3) 2_675 2_675
O32 Li3 N11 140.8(4) . 2_675
O22 Li3 N11 105.6(3) . 2_675
O12 Li3 O31 131.6(4) 2_675 .
O32 Li3 O31 57.2(2) . .
O22 Li3 O31 130.8(3) . .
N11 Li3 O31 85.4(3) 2_675 .
O12 Li3 Li2 49.5(2) 2_675 2_675
O32 Li3 Li2 110.3(3) . 2_675
O22 Li3 Li2 45.5(2) . 2_675
N11 Li3 Li2 107.1(3) 2_675 2_675
O31 Li3 Li2 167.4(3) . 2_675
O12 Li3 C32 131.7(3) 2_675 .
O32 Li3 C32 26.91(15) . .
O22 Li3 C32 108.8(3) . .
N11 Li3 C32 114.2(3) 2_675 .
O31 Li3 C32 30.88(13) . .
Li2 Li3 C32 136.8(3) 2_675 .
O12 Li3 Li1 112.9(3) 2_675 .
O32 Li3 Li1 47.1(2) . .
O22 Li3 Li1 45.5(2) . .
N11 Li3 Li1 137.4(4) 2_675 .
O31 Li3 Li1 94.4(3) . .
Li2 Li3 Li1 75.6(3) 2_675 .
C32 Li3 Li1 65.8(2) . .
O12 Li3 Li1 32.17(18) 2_675 2_675
O32 Li3 Li1 83.8(3) . 2_675
O22 Li3 Li1 89.1(3) . 2_675
N11 Li3 Li1 129.8(3) 2_675 2_675
O31 Li3 Li1 120.6(3) . 2_675
Li2 Li3 Li1 52.3(2) 2_675 2_675
C32 Li3 Li1 105.1(2) . 2_675
Li1 Li3 Li1 86.4(3) . 2_675
O12 Li3 Li2 89.6(3) 2_675 .
O32 Li3 Li2 26.22(16) . .
O22 Li3 Li2 88.7(3) . .
N11 Li3 Li2 163.1(3) 2_675 .
O31 Li3 Li2 78.3(2) . .
Li2 Li3 Li2 89.3(3) 2_675 .
C32 Li3 Li2 51.15(17) . .
Li1 Li3 Li2 49.8(2) . .
Li1 Li3 Li2 57.8(2) 2_675 .
C12' O11' C11' 117.1(4) . .
C12' O12' Li1' 119.7(3) . .
C12' O12' Li3' 114.9(3) . 2_666
Li1' O12' Li3' 118.4(3) . 2_666
C12' O12' Li2' 125.7(3) . .
Li1' O12' Li2' 86.9(3) . .
Li3' O12' Li2' 83.4(3) 2_666 .
C22' O21' C21' 116.4(4) . .
C22' O22' Li2' 118.0(3) . 2_666
C22' O22' Li1' 115.3(3) . .
Li2' O22' Li1' 123.2(3) 2_666 .
C22' O22' Li3' 120.0(3) . .
Li2' O22' Li3' 84.8(3) 2_666 .
Li1' O22' Li3' 84.9(3) . .
C32' O31' C31' 117.4(4) . .
C32' O31' Li3' 81.3(2) . .
C31' O31' Li3' 154.1(3) . .
C32' O32' Li2' 117.9(3) . .
C32' O32' Li3' 117.2(3) . .
Li2' O32' Li3' 119.9(3) . .
C32' O32' Li1' 121.3(3) . .
Li2' O32' Li1' 87.0(3) . .
Li3' O32' Li1' 84.3(3) . .
C14' N11' Li3' 108.0(3) . 2_666
C24' N21' Li1' 105.9(3) . .
C34' N31' Li2' 111.5(3) . .
O12' C12' C13' 124.9(4) . .
O12' C12' O11' 110.4(3) . .
C13' C12' O11' 124.7(4) . .
C12' C13' C14' 123.2(4) . .
C13' C14' N11' 110.4(4) . .
C13' C14' C15' 112.3(4) . .
N11' C14' C15' 112.5(4) . .
O22' C22' C23' 128.2(4) . .
O22' C22' O21' 108.6(4) . .
C23' C22' O21' 123.1(4) . .
C22' C23' C24' 122.4(4) . .
N21' C24' C25' 111.8(4) . .
N21' C24' C23' 111.7(4) . .
C25' C24' C23' 111.6(4) . .
O32' C32' C33' 128.7(4) . .
O32' C32' O31' 107.8(3) . .
C33' C32' O31' 123.5(4) . .
O32' C32' Li2' 37.7(2) . .
C33' C32' Li2' 95.0(3) . .
O31' C32' Li2' 137.7(3) . .
C32' C33' C34' 123.1(4) . .
N31' C34' C33' 110.5(4) . .
N31' C34' C35' 113.0(4) . .
C33' C34' C35' 111.6(4) . .
O12' Li1' O22' 116.9(4) . .
O12' Li1' O32' 92.3(3) . .
O22' Li1' O32' 94.6(3) . .
O12' Li1' N21' 138.8(4) . .
O22' Li1' N21' 99.5(3) . .
O32' Li1' N21' 103.8(3) . .
O12' Li1' Li3' 112.8(3) . .
O22' Li1' Li3' 47.8(2) . .
O32' Li1' Li3' 46.9(2) . .
N21' Li1' Li3' 105.7(3) . .
O12' Li1' Li2' 47.4(2) . .
O22' Li1' Li2' 112.9(3) . .
O32' Li1' Li2' 44.9(2) . .
N21' Li1' Li2' 134.5(4) . .
Li3' Li1' Li2' 77.1(3) . .
O12' Li1' Li3' 31.19(18) . 2_666
O22' Li1' Li3' 86.8(3) . 2_666
O32' Li1' Li3' 86.8(3) . 2_666
N21' Li1' Li3' 167.0(3) . 2_666
Li3' Li1' Li3' 87.0(3) . 2_666
Li2' Li1' Li3' 50.2(2) . 2_666
O12' Li1' Li2' 89.7(3) . 2_666
O22' Li1' Li2' 28.23(18) . 2_666
O32' Li1' Li2' 88.5(3) . 2_666
N21' Li1' Li2' 127.7(3) . 2_666
Li3' Li1' Li2' 49.4(2) . 2_666
Li2' Li1' Li2' 89.3(3) . 2_666
Li3' Li1' Li2' 58.89(19) 2_666 2_666
O32' Li2' O22' 116.8(3) . 2_666
O32' Li2' O12' 93.7(3) . .
O22' Li2' O12' 96.3(3) 2_666 .
O32' Li2' N31' 97.4(3) . .
O22' Li2' N31' 137.1(4) 2_666 .
O12' Li2' N31' 106.9(4) . .
O32' Li2' Li3' 113.2(3) . 2_666
O22' Li2' Li3' 48.2(2) 2_666 2_666
O12' Li2' Li3' 48.1(2) . 2_666
N31' Li2' Li3' 139.6(4) . 2_666
O32' Li2' Li1' 48.1(2) . .
O22' Li2' Li1' 114.5(3) 2_666 .
O12' Li2' Li1' 45.7(2) . .
N31' Li2' Li1' 107.4(3) . .
Li3' Li2' Li1' 78.0(3) 2_666 .
O32' Li2' C32' 24.34(14) . .
O22' Li2' C32' 132.5(3) 2_666 .
O12' Li2' C32' 107.1(3) . .
N31' Li2' C32' 74.2(3) . .
Li3' Li2' C32' 137.1(3) 2_666 .
Li1' Li2' C32' 64.1(2) . .
O32' Li2' Li3' 30.40(18) . .
O22' Li2' Li3' 87.7(3) 2_666 .
O12' Li2' Li3' 88.6(3) . .
N31' Li2' Li3' 127.5(3) . .
Li3' Li2' Li3' 87.7(3) 2_666 .
Li1' Li2' Li3' 50.9(2) . .
C32' Li2' Li3' 53.27(18) . .
O32' Li2' Li1' 89.4(3) . 2_666
O22' Li2' Li1' 28.53(17) 2_666 2_666
O12' Li2' Li1' 90.7(3) . 2_666
N31' Li2' Li1' 160.6(4) . 2_666
Li3' Li2' Li1' 49.9(2) 2_666 2_666
Li1' Li2' Li1' 90.7(3) . 2_666
C32' Li2' Li1' 109.0(2) . 2_666
Li3' Li2' Li1' 59.5(2) . 2_666
O32' Li3' O22' 96.1(3) . .
O32' Li3' O12' 120.0(4) . 2_666
O22' Li3' O12' 95.5(3) . 2_666
O32' Li3' N11' 137.1(4) . 2_666
O22' Li3' N11' 99.7(3) . 2_666
O12' Li3' N11' 97.8(3) 2_666 2_666
O32' Li3' O31' 53.37(19) . .
O22' Li3' O31' 124.1(3) . .
O12' Li3' O31' 139.4(3) 2_666 .
N11' Li3' O31' 85.2(3) 2_666 .
O32' Li3' Li2' 117.0(3) . 2_666
O22' Li3' Li2' 47.0(2) . 2_666
O12' Li3' Li2' 48.5(2) 2_666 2_666
N11' Li3' Li2' 102.7(3) 2_666 2_666
O31' Li3' Li2' 168.7(3) . 2_666
O32' Li3' Li1' 48.9(2) . .
O22' Li3' Li1' 47.3(2) . .
O12' Li3' Li1' 117.9(3) 2_666 .
N11' Li3' Li1' 130.5(4) 2_666 .
O31' Li3' Li1' 88.0(3) . .
Li2' Li3' Li1' 80.7(3) 2_666 .
O32' Li3' Li2' 29.75(18) . .
O22' Li3' Li2' 90.8(3) . .
O12' Li3' Li2' 91.6(3) 2_666 .
N11' Li3' Li2' 165.1(3) 2_666 .
O31' Li3' Li2' 80.1(2) . .
Li2' Li3' Li2' 92.3(3) 2_666 .
Li1' Li3' Li2' 52.0(2) . .
O32' Li3' Li1' 90.8(3) . 2_666
O22' Li3' Li1' 90.8(3) . 2_666
O12' Li3' Li1' 30.42(17) 2_666 2_666
N11' Li3' Li1' 128.2(3) 2_666 2_666
O31' Li3' Li1' 128.9(3) . 2_666
Li2' Li3' Li1' 51.8(2) 2_666 2_666
Li1' Li3' Li1' 93.0(3) . 2_666
Li2' Li3' Li1' 61.6(2) . 2_666
C2S C1S C5S 89(6) . 2_776
C2S C1S C4S 128(6) . 2_776
C5S C1S C4S 47(3) 2_776 2_776
C2S C1S C3S 28(2) . .
C5S C1S C3S 95(4) 2_776 .
C4S C1S C3S 117(3) 2_776 .
C1S C2S C3S 130(4) . .
C1S C2S C5S 52(4) . 2_776
C3S C2S C5S 122.1(15) . 2_776
C1S C2S C5S 126(4) . .
C3S C2S C5S 52.3(14) . .
C5S C2S C5S 80.7(15) 2_776 .
C2S C3S C5S 85(2) . .
C2S C3S C4S 93(2) . .
C5S C3S C4S 37.0(12) . .
C2S C3S C1S 22(2) . .
C5S C3S C1S 92.0(18) . .
C4S C3S C1S 111(2) . .
C5S C4S C1S 45(2) . 2_776
C5S C4S C3S 41.6(13) . .
C1S C4S C3S 86(2) 2_776 .
C1S C5S C4S 89(3) 2_776 .
C1S C5S C3S 170(4) 2_776 .
C4S C5S C3S 101(2) . .
C1S C5S C2S 39(3) 2_776 2_776
C4S C5S C2S 122(2) . 2_776
C3S C5S C2S 131(2) . 2_776
C1S C5S C2S 132(3) 2_776 .
C4S C5S C2S 106.5(19) . .
C3S C5S C2S 43.1(10) . .
C2S C5S C2S 99.3(15) 2_776 .
C1S C5S C5S 89(3) 2_776 2_776
C4S C5S C5S 128(2) . 2_776
C3S C5S C5S 83.1(15) . 2_776
C2S C5S C5S 53.9(12) 2_776 2_776
C2S C5S C5S 45.4(9) . 2_776
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O11 C12 1.369(5) .
O11 C11 1.414(6) .
O12 C12 1.304(5) .
O12 Li3 1.933(8) 2_675
O12 Li1 1.985(7) .
O12 Li2 2.046(8) .
O21 C22 1.366(5) .
O21 C21 1.410(6) .
O22 C22 1.294(5) .
O22 Li2 1.915(7) 2_675
O22 Li1 1.946(7) .
O22 Li3 2.031(8) .
O31 C32 1.406(5) .
O31 C31 1.429(5) .
O31 Li3 2.557(7) .
O32 C32 1.309(5) .
O32 Li3 1.938(7) .
O32 Li2 1.961(7) .
O32 Li1 1.995(7) .
N11 C14 1.474(6) .
N11 Li3 2.086(8) 2_675
N21 C24 1.493(6) .
N21 Li1 2.054(8) .
N31 C34 1.506(6) .
N31 Li2 2.038(8) .
C12 C13 1.371(6) .
C13 C14 1.501(6) .
C14 C15 1.539(7) .
C22 C23 1.341(6) .
C22 Li1 2.766(8) .
C23 C24 1.477(6) .
C24 C25 1.532(6) .
C32 C33 1.320(6) .
C32 Li3 2.700(8) .
C32 Li2 2.774(8) .
C33 C34 1.531(6) .
C34 C35 1.500(7) .
Li1 Li2 2.712(10) .
Li1 Li3 2.721(10) .
Li1 Li2 3.307(10) 2_675
Li1 Li3 3.333(9) 2_675
Li2 O22 1.915(7) 2_675
Li2 Li3 2.677(9) 2_675
Li2 Li1 3.307(10) 2_675
Li2 Li3 3.502(9) .
Li3 O12 1.933(8) 2_675
Li3 N11 2.086(8) 2_675
Li3 Li2 2.677(9) 2_675
Li3 Li1 3.333(9) 2_675
O11' C12' 1.379(5) .
O11' C11' 1.411(5) .
O12' C12' 1.306(4) .
O12' Li1' 1.952(7) .
O12' Li3' 1.997(8) 2_666
O12' Li2' 2.008(7) .
O21' C22' 1.428(5) .
O21' C21' 1.430(6) .
O22' C22' 1.305(5) .
O22' Li2' 1.957(8) 2_666
O22' Li1' 1.977(7) .
O22' Li3' 1.994(7) .
O31' C32' 1.385(4) .
O31' C31' 1.421(6) .
O31' Li3' 2.660(7) .
O32' C32' 1.298(4) .
O32' Li2' 1.927(7) .
O32' Li3' 1.966(7) .
O32' Li1' 2.029(7) .
N11' C14' 1.513(5) .
N11' Li3' 2.045(7) 2_666
N21' C24' 1.488(5) .
N21' Li1' 2.079(8) .
N31' C34' 1.480(6) .
N31' Li2' 2.060(8) .
C12' C13' 1.343(6) .
C13' C14' 1.483(6) .
C14' C15' 1.524(6) .
C22' C23' 1.328(6) .
C23' C24' 1.526(6) .
C24' C25' 1.501(7) .
C32' C33' 1.355(6) .
C32' Li2' 2.783(8) .
C33' C34' 1.481(6) .
C34' C35' 1.559(7) .
Li1' Li3' 2.681(9) .
Li1' Li2' 2.725(10) .
Li1' Li3' 3.391(11) 2_666
Li1' Li2' 3.461(10) 2_666
Li2' O22' 1.957(8) 2_666
Li2' Li3' 2.664(9) 2_666
Li2' Li3' 3.369(9) .
Li2' Li1' 3.461(10) 2_666
Li3' O12' 1.997(8) 2_666
Li3' N11' 2.045(7) 2_666
Li3' Li2' 2.664(9) 2_666
Li3' Li1' 3.391(11) 2_666
C1S C2S 0.90(5) .
C1S C5S 1.13(6) 2_776
C1S C4S 1.61(6) 2_776
C1S C3S 1.82(4) .
C2S C3S 1.111(18) .
C2S C5S 1.43(3) 2_776
C2S C5S 1.62(3) .
C3S C5S 1.29(2) .
C3S C4S 1.90(3) .
C4S C5S 1.17(2) .
C4S C1S 1.61(6) 2_776
C5S C1S 1.13(6) 2_776
C5S C2S 1.43(3) 2_776
C5S C5S 1.98(5) 2_776
