#------------------------------------------------------------------------------
#$Date: 2016-03-21 18:47:52 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178824 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/78/4107864.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_4107864
loop_
_publ_author_name
'Alfred J. Wooten'
'Patrick J. Carroll'
'Patrick J. Walsh'
_publ_section_title
;
 Insight into Substrate Binding in Shibasaki's Li3(THF)n(BINOLate)3Ln
 Complexes and Implications in Catalysis
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7407
_journal_page_last               7419
_journal_paper_doi               10.1021/ja7107933
_journal_volume                  130
_journal_year                    2008
_chemical_formula_sum            'C72 H72 La Li3 N6 O6'
_chemical_formula_weight         1277.09
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      5
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 117.82
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.3491(13)
_cell_length_b                   15.4596(8)
_cell_length_c                   22.1083(14)
_cell_measurement_temperature    143(1)
_cell_volume                     6453.4(7)
_computing_data_collection       'CrystalClear (Rigaku, 1999)'
_computing_data_reduction        'CrystalClear (Rigaku, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare, 1999)'
_diffrn_ambient_temperature      143(1)
_diffrn_measured_fraction_theta_full 0.950
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device       'CCD Area Detector'
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       'phi and omega rotations'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0169
_diffrn_reflns_av_sigmaI/netI    0.0416
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            24932
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.63
_exptl_absorpt_coefficient_mu    0.719
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8156
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_F_000             2640
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.22
_refine_diff_density_max         2.826
_refine_diff_density_min         -2.901
_refine_diff_density_rms         0.086
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.008(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     796
_refine_ls_number_reflns         13368
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0598
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0540P)²+27.8795P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1423
_refine_ls_wR_factor_ref         0.1442
_reflns_number_gt                12863
_reflns_number_total             13368
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja7107933-file003.cif
_cod_data_source_block           shelxl
_cod_original_cell_volume        6453.2(7)
_cod_original_sg_symbol_H-M      'C 2 '
_cod_database_code               4107864
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -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
La1 La 0.5000 0.38514(2) 1.0000 0.04815(14) Uani 1 2 d S
O1 O 0.61056(16) 0.3743(2) 1.10399(16) 0.0361(7) Uani 1 1 d .
O2 O 0.54745(18) 0.2595(2) 0.97226(17) 0.0367(8) Uani 1 1 d .
O3 O 0.4233(2) 0.5021(2) 0.99431(19) 0.0367(8) Uani 1 1 d .
N1 N 0.3213(3) 0.5627(3) 0.8265(3) 0.0499(12) Uani 1 1 d .
H1 H 0.3547 0.6051 0.8410 0.066 Uiso 1 1 calc R
N2 N 0.2461(3) 0.5027(3) 0.8962(3) 0.0529(12) Uani 1 1 d .
H2 H 0.2245 0.4513 0.8946 0.070 Uiso 1 1 calc R
N3 N 0.5251(3) 0.0742(4) 1.0710(3) 0.0671(19) Uani 1 1 d .
H3 H 0.5691 0.0850 1.1059 0.089 Uiso 1 1 calc R
C1 C 0.6386(2) 0.2972(3) 1.1314(2) 0.0307(9) Uani 1 1 d .
C2 C 0.6358(3) 0.2698(4) 1.1915(2) 0.0398(11) Uani 1 1 d .
H2A H 0.6156 0.3061 1.2112 0.053 Uiso 1 1 calc R
C3 C 0.6623(3) 0.1909(4) 1.2211(3) 0.0455(13) Uani 1 1 d .
H3A H 0.6597 0.1744 1.2604 0.061 Uiso 1 1 calc R
C4 C 0.6930(3) 0.1354(3) 1.1926(2) 0.0370(10) Uani 1 1 d .
C5 C 0.7192(3) 0.0517(4) 1.2211(3) 0.0492(14) Uani 1 1 d .
H5 H 0.7168 0.0343 1.2602 0.065 Uiso 1 1 calc R
C6 C 0.7474(3) -0.0028(4) 1.1920(3) 0.0518(15) Uani 1 1 d .
H6 H 0.7637 -0.0571 1.2108 0.069 Uiso 1 1 calc R
C7 C 0.7517(3) 0.0233(3) 1.1337(3) 0.0445(12) Uani 1 1 d .
H7 H 0.7715 -0.0138 1.1141 0.059 Uiso 1 1 calc R
C8 C 0.7273(3) 0.1026(3) 1.1048(3) 0.0383(11) Uani 1 1 d .
H8 H 0.7308 0.1185 1.0659 0.051 Uiso 1 1 calc R
C9 C 0.6968(2) 0.1612(3) 1.1331(2) 0.0299(9) Uani 1 1 d .
C10 C 0.6696(2) 0.2431(3) 1.1026(2) 0.0276(9) Uani 1 1 d .
C11 C 0.6729(2) 0.2697(3) 1.0388(2) 0.0283(9) Uani 1 1 d .
C12 C 0.7386(2) 0.2903(3) 1.0403(2) 0.0296(9) Uani 1 1 d .
C13 C 0.8035(2) 0.2912(3) 1.1024(2) 0.0329(10) Uani 1 1 d .
H13 H 0.8035 0.2766 1.1433 0.044 Uiso 1 1 calc R
C14 C 0.8658(3) 0.3132(4) 1.1028(3) 0.0449(12) Uani 1 1 d .
H14 H 0.9075 0.3141 1.1440 0.060 Uiso 1 1 calc R
C15 C 0.8681(3) 0.3343(4) 1.0425(3) 0.0510(14) Uani 1 1 d .
H15 H 0.9109 0.3481 1.0435 0.068 Uiso 1 1 calc R
C16 C 0.8071(3) 0.3346(4) 0.9825(3) 0.0480(14) Uani 1 1 d .
H16 H 0.8085 0.3498 0.9424 0.064 Uiso 1 1 calc R
C17 C 0.7414(3) 0.3119(3) 0.9797(3) 0.0343(11) Uani 1 1 d .
C18 C 0.6779(3) 0.3125(4) 0.9173(3) 0.0425(12) Uani 1 1 d .
H18 H 0.6791 0.3256 0.8768 0.057 Uiso 1 1 calc R
C19 C 0.6151(3) 0.2940(4) 0.9161(3) 0.0450(13) Uani 1 1 d .
H19 H 0.5738 0.2950 0.8746 0.060 Uiso 1 1 calc R
C20 C 0.6109(3) 0.2732(3) 0.9768(2) 0.0334(10) Uani 1 1 d .
C21 C 0.4519(3) 0.5656(3) 1.0388(2) 0.0318(10) Uani 1 1 d .
C22 C 0.4406(3) 0.5679(4) 1.0974(3) 0.0426(12) Uani 1 1 d .
H22 H 0.4109 0.5268 1.1014 0.057 Uiso 1 1 calc R
C23 C 0.4714(3) 0.6276(4) 1.1474(2) 0.0390(11) Uani 1 1 d .
H23 H 0.4622 0.6277 1.1846 0.052 Uiso 1 1 calc R
C24 C 0.5178(3) 0.6900(3) 1.1430(2) 0.0320(10) Uani 1 1 d .
C25 C 0.5534(3) 0.7510(4) 1.1962(2) 0.0378(11) Uani 1 1 d .
H25 H 0.5450 0.7509 1.2338 0.050 Uiso 1 1 calc R
C26 C 0.5994(3) 0.8094(4) 1.1934(3) 0.0466(14) Uani 1 1 d .
H26 H 0.6221 0.8491 1.2286 0.062 Uiso 1 1 calc R
C27 C 0.6122(3) 0.8091(4) 1.1366(3) 0.0426(12) Uani 1 1 d .
H27 H 0.6442 0.8484 1.1347 0.057 Uiso 1 1 calc R
C28 C 0.5783(3) 0.7518(3) 1.0838(2) 0.0342(10) Uani 1 1 d .
H28 H 0.5872 0.7533 1.0465 0.045 Uiso 1 1 calc R
C29 C 0.5300(3) 0.6904(3) 1.0853(3) 0.0289(11) Uani 1 1 d .
C30 C 0.4942(2) 0.6287(3) 1.0308(2) 0.0262(8) Uani 1 1 d .
C31 C 0.2555(4) 0.6012(6) 0.8151(5) 0.092(3) Uani 1 1 d .
H31A H 0.2299 0.6195 0.7678 0.123 Uiso 1 1 calc R
H31B H 0.2655 0.6524 0.8436 0.123 Uiso 1 1 calc R
C32 C 0.2099(4) 0.5432(7) 0.8300(5) 0.095(3) Uani 1 1 d .
H32A H 0.1701 0.5760 0.8276 0.126 Uiso 1 1 calc R
H32B H 0.1914 0.4986 0.7952 0.126 Uiso 1 1 calc R
C33 C 0.3230(6) 0.5198(7) 0.7700(4) 0.094(3) Uani 1 1 d .
H33A H 0.3694 0.4966 0.7841 0.140 Uiso 1 1 calc R
H33B H 0.3117 0.5604 0.7335 0.140 Uiso 1 1 calc R
H33C H 0.2889 0.4737 0.7545 0.140 Uiso 1 1 calc R
C34 C 0.2487(5) 0.5528(7) 0.9525(5) 0.092(3) Uani 1 1 d .
H34A H 0.2734 0.5207 0.9942 0.138 Uiso 1 1 calc R
H34B H 0.2013 0.5647 0.9446 0.138 Uiso 1 1 calc R
H34C H 0.2730 0.6062 0.9560 0.138 Uiso 1 1 calc R
C35 C 0.5293(4) -0.0036(5) 1.0348(6) 0.097(4) Uani 1 1 d .
H35A H 0.5741 -0.0045 1.0335 0.129 Uiso 1 1 calc R
H35B H 0.5268 -0.0549 1.0589 0.129 Uiso 1 1 calc R
C36 C 0.4762(6) 0.0705(7) 1.0989(5) 0.107(4) Uani 1 1 d .
H36A H 0.4781 0.1239 1.1219 0.161 Uiso 1 1 calc R
H36B H 0.4888 0.0235 1.1308 0.161 Uiso 1 1 calc R
H36C H 0.4290 0.0618 1.0626 0.161 Uiso 1 1 calc R
Li1 Li 0.3463(4) 0.4778(5) 0.9084(5) 0.0373(18) Uani 1 1 d .
Li2 Li 0.5000 0.1717(10) 1.0000 0.043(3) Uani 1 2 d S
La1' La 0.5000 0.63411(3) 0.5000 0.1097(4) Uani 1 2 d S
O1' O 0.5074(2) 0.6463(2) 0.3941(3) 0.0550(11) Uani 1 1 d .
O2' O 0.5739(2) 0.7599(3) 0.5228(2) 0.0517(10) Uani 1 1 d .
O3' O 0.4300(3) 0.5172(3) 0.5094(2) 0.0520(11) Uani 1 1 d .
N1' C 0.5006(2) 0.4566(3) 0.6784(2) 0.0309(9) Uani 1 1 d .
H1' H 0.5076 0.4039 0.6577 0.041 Uiso 1 1 calc R
N2' C 0.3519(2) 0.4942(3) 0.6084(2) 0.0311(10) Uani 1 1 d .
H2' H 0.3404 0.5372 0.6343 0.041 Uiso 1 1 calc R
N3' N 0.5420(3) 0.9442(4) 0.5722(3) 0.0578(15) Uani 1 1 d .
H3' H 0.5306 0.9340 0.6064 0.077 Uiso 1 1 calc R
C1' C 0.5069(3) 0.7236(3) 0.3655(3) 0.0409(12) Uani 1 1 d .
C2' C 0.4438(3) 0.7540(4) 0.3100(3) 0.0522(15) Uani 1 1 d .
H2A' H 0.4033 0.7197 0.2925 0.069 Uiso 1 1 calc R
C3' C 0.4418(3) 0.8321(4) 0.2820(3) 0.0502(15) Uani 1 1 d .
H3A' H 0.3993 0.8513 0.2464 0.067 Uiso 1 1 calc R
C4' C 0.5016(2) 0.8854(4) 0.3048(2) 0.0408(10) Uani 1 1 d .
C5' C 0.5005(4) 0.9671(4) 0.2745(3) 0.0565(17) Uani 1 1 d .
H5' H 0.4587 0.9857 0.2376 0.075 Uiso 1 1 calc R
C6' C 0.5585(4) 1.0185(4) 0.2980(4) 0.0644(19) Uani 1 1 d .
H6' H 0.5568 1.0710 0.2768 0.086 Uiso 1 1 calc R
C7' C 0.6215(4) 0.9914(4) 0.3550(3) 0.0520(14) Uani 1 1 d .
H7' H 0.6612 1.0270 0.3721 0.069 Uiso 1 1 calc R
C8' C 0.6246(3) 0.9131(3) 0.3854(3) 0.0364(11) Uani 1 1 d .
H8' H 0.6668 0.8962 0.4227 0.048 Uiso 1 1 calc R
C9' C 0.5655(2) 0.8573(3) 0.3616(2) 0.0310(10) Uani 1 1 d .
C10' C 0.5672(2) 0.7755(3) 0.3917(2) 0.0298(9) Uani 1 1 d .
C11' C 0.6325(2) 0.7477(3) 0.4539(2) 0.0308(9) Uani 1 1 d .
C12' C 0.6954(2) 0.7236(3) 0.4499(2) 0.0293(9) Uani 1 1 d .
C13' C 0.6975(3) 0.7188(3) 0.3871(3) 0.0343(10) Uani 1 1 d .
H13' H 0.6570 0.7315 0.3466 0.046 Uiso 1 1 calc R
C14' C 0.7585(3) 0.6957(4) 0.3852(3) 0.0454(13) Uani 1 1 d .
H14' H 0.7584 0.6917 0.3432 0.060 Uiso 1 1 calc R
C15' C 0.8206(3) 0.6781(4) 0.4448(4) 0.0491(14) Uani 1 1 d .
H15' H 0.8618 0.6636 0.4425 0.065 Uiso 1 1 calc R
C16' C 0.8209(3) 0.6821(4) 0.5059(3) 0.0471(14) Uani 1 1 d .
H16' H 0.8626 0.6703 0.5455 0.063 Uiso 1 1 calc R
C17' C 0.7586(3) 0.7041(3) 0.5108(3) 0.0362(11) Uani 1 1 d .
C18' C 0.7563(3) 0.7068(4) 0.5733(3) 0.0497(14) Uani 1 1 d .
H18' H 0.7973 0.6942 0.6134 0.066 Uiso 1 1 calc R
C19' C 0.6969(4) 0.7269(4) 0.5771(3) 0.0586(17) Uani 1 1 d .
H19' H 0.6980 0.7291 0.6196 0.078 Uiso 1 1 calc R
C20' C 0.6322(3) 0.7452(4) 0.5168(3) 0.0423(12) Uani 1 1 d .
C21' C 0.4141(3) 0.4535(3) 0.4654(3) 0.0410(12) Uani 1 1 d .
C22' C 0.3450(3) 0.4475(4) 0.4099(3) 0.0535(16) Uani 1 1 d .
H22' H 0.3106 0.4854 0.4087 0.071 Uiso 1 1 calc R
C23' C 0.3266(3) 0.3895(5) 0.3588(3) 0.0514(14) Uani 1 1 d .
H23' H 0.2804 0.3889 0.3234 0.068 Uiso 1 1 calc R
C24' C 0.3767(3) 0.3297(3) 0.3582(3) 0.0383(11) Uani 1 1 d .
C25' C 0.3613(3) 0.2730(4) 0.3038(3) 0.0473(13) Uani 1 1 d .
H25' H 0.3159 0.2719 0.2669 0.063 Uiso 1 1 calc R
C26' C 0.4127(3) 0.2188(4) 0.3043(3) 0.0503(15) Uani 1 1 d .
H26' H 0.4026 0.1831 0.2670 0.067 Uiso 1 1 calc R
C27' C 0.4796(3) 0.2174(4) 0.3604(3) 0.0460(13) Uani 1 1 d .
H27' H 0.5135 0.1792 0.3610 0.061 Uiso 1 1 calc R
C28' C 0.4966(3) 0.2714(3) 0.4154(2) 0.0345(10) Uani 1 1 d .
H28' H 0.5417 0.2693 0.4525 0.046 Uiso 1 1 calc R
C29' C 0.4463(3) 0.3300(3) 0.4160(3) 0.0304(10) Uani 1 1 d .
C30' C 0.4642(2) 0.3912(3) 0.4698(2) 0.0311(9) Uani 1 1 d .
C31' N 0.4546(4) 0.4333(5) 0.7071(3) 0.087(2) Uani 1 1 d .
H31C H 0.4540 0.4763 0.7344 0.115 Uiso 1 1 calc R
H31D H 0.4712 0.3854 0.7328 0.115 Uiso 1 1 calc R
C32' N 0.3807(3) 0.4173(5) 0.6514(3) 0.079(2) Uani 1 1 d .
H32C H 0.3811 0.3727 0.6253 0.105 Uiso 1 1 calc R
H32D H 0.3527 0.4027 0.6700 0.105 Uiso 1 1 calc R
C33' C 0.5713(3) 0.4843(5) 0.7303(3) 0.0640(19) Uani 1 1 d .
H33D H 0.5998 0.4981 0.7085 0.096 Uiso 1 1 calc R
H33E H 0.5933 0.4385 0.7627 0.096 Uiso 1 1 calc R
H33F H 0.5669 0.5345 0.7536 0.096 Uiso 1 1 calc R
C34' C 0.2876(3) 0.4729(5) 0.5471(4) 0.0589(16) Uani 1 1 d .
H34D H 0.2698 0.5237 0.5193 0.088 Uiso 1 1 calc R
H34E H 0.2528 0.4518 0.5595 0.088 Uiso 1 1 calc R
H34F H 0.2975 0.4291 0.5220 0.088 Uiso 1 1 calc R
C35' C 0.5034(4) 1.0221(4) 0.5344(4) 0.0655(19) Uani 1 1 d .
H35C H 0.4567 1.0231 0.5316 0.087 Uiso 1 1 calc R
H35D H 0.5286 1.0735 0.5587 0.087 Uiso 1 1 calc R
C36' C 0.6187(5) 0.9496(6) 0.6019(5) 0.090(3) Uani 1 1 d .
H36D H 0.6394 0.8966 0.6253 0.135 Uiso 1 1 calc R
H36E H 0.6356 0.9969 0.6337 0.135 Uiso 1 1 calc R
H36F H 0.6316 0.9589 0.5663 0.135 Uiso 1 1 calc R
Li1' Li 0.5000 0.8436(10) 0.5000 0.052(4) Uani 1 2 d S
Li2' Li 0.4396(5) 0.5408(6) 0.5968(5) 0.041(2) Uani 1 1 d .
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'
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'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 '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
O2 La1 O2 71.87(17) . 2_657
O2 La1 O3 105.31(13) . 2_657
O2 La1 O3 162.67(10) 2_657 2_657
O2 La1 O3 162.67(10) . .
O2 La1 O3 105.31(13) 2_657 .
O3 La1 O3 82.37(18) 2_657 .
O2 La1 O1 92.43(12) . 2_657
O2 La1 O1 81.11(12) 2_657 2_657
O3 La1 O1 116.21(12) 2_657 2_657
O3 La1 O1 70.27(12) . 2_657
O2 La1 O1 81.11(12) . .
O2 La1 O1 92.43(12) 2_657 .
O3 La1 O1 70.27(12) 2_657 .
O3 La1 O1 116.21(12) . .
O1 La1 O1 172.07(17) 2_657 .
O2 La1 Li1 95.24(18) . 2_657
O2 La1 Li1 128.12(17) 2_657 2_657
O3 La1 Li1 34.56(18) 2_657 2_657
O3 La1 Li1 99.49(18) . 2_657
O1 La1 Li1 150.70(18) 2_657 2_657
O1 La1 Li1 35.75(18) . 2_657
O2 La1 Li1 128.12(18) . .
O2 La1 Li1 95.24(18) 2_657 .
O3 La1 Li1 99.49(18) 2_657 .
O3 La1 Li1 34.56(18) . .
O1 La1 Li1 35.75(17) 2_657 .
O1 La1 Li1 150.70(18) . .
Li1 La1 Li1 128.1(3) 2_657 .
O2 La1 Li2 35.94(8) . .
O2 La1 Li2 35.94(8) 2_657 .
O3 La1 Li2 138.81(9) 2_657 .
O3 La1 Li2 138.81(9) . .
O1 La1 Li2 86.03(9) 2_657 .
O1 La1 Li2 86.03(9) . .
Li1 La1 Li2 115.95(15) 2_657 .
Li1 La1 Li2 115.95(15) . .
C1 O1 Li1 131.1(4) . 2_657
C1 O1 La1 121.5(3) . .
Li1 O1 La1 97.3(3) 2_657 .
C20 O2 Li2 138.3(4) . .
C20 O2 La1 112.9(3) . .
Li2 O2 La1 98.0(3) . .
C21 O3 Li1 141.5(4) . .
C21 O3 La1 117.0(3) . .
Li1 O3 La1 99.0(3) . .
C33 N1 C31 117.4(7) . .
C33 N1 Li1 111.4(5) . .
C31 N1 Li1 104.2(5) . .
C32 N2 C34 115.4(7) . .
C32 N2 Li1 104.1(5) . .
C34 N2 Li1 111.5(5) . .
C36 N3 C35 116.2(7) . .
C36 N3 Li2 111.8(6) . .
C35 N3 Li2 104.2(6) . .
O1 C1 C10 122.3(4) . .
O1 C1 C2 118.7(4) . .
C10 C1 C2 119.0(4) . .
C3 C2 C1 121.4(5) . .
C2 C3 C4 120.4(5) . .
C3 C4 C9 119.4(5) . .
C3 C4 C5 121.7(5) . .
C9 C4 C5 118.9(5) . .
C6 C5 C4 121.3(5) . .
C5 C6 C7 119.6(5) . .
C8 C7 C6 121.0(5) . .
C7 C8 C9 121.4(5) . .
C4 C9 C8 117.8(4) . .
C4 C9 C10 120.2(4) . .
C8 C9 C10 121.9(4) . .
C1 C10 C9 119.6(4) . .
C1 C10 C11 120.4(4) . .
C9 C10 C11 120.0(4) . .
C20 C11 C12 119.0(4) . .
C20 C11 C10 119.8(4) . .
C12 C11 C10 121.2(4) . .
C17 C12 C11 120.7(4) . .
C17 C12 C13 117.4(4) . .
C11 C12 C13 121.8(4) . .
C14 C13 C12 120.8(5) . .
C13 C14 C15 121.3(5) . .
C16 C15 C14 119.4(5) . .
C15 C16 C17 121.2(5) . .
C12 C17 C18 118.9(5) . .
C12 C17 C16 119.9(5) . .
C18 C17 C16 121.2(5) . .
C19 C18 C17 120.4(5) . .
C18 C19 C20 121.6(5) . .
O2 C20 C11 122.3(4) . .
O2 C20 C19 118.4(4) . .
C11 C20 C19 119.3(5) . .
O3 C21 C30 121.7(4) . .
O3 C21 C22 118.7(4) . .
C30 C21 C22 119.5(4) . .
C23 C22 C21 122.4(5) . .
C22 C23 C24 119.8(4) . .
C29 C24 C23 119.6(4) . .
C29 C24 C25 119.3(5) . .
C23 C24 C25 121.1(4) . .
C26 C25 C24 121.6(5) . .
C25 C26 C27 119.0(5) . .
C28 C27 C26 121.2(5) . .
C27 C28 C29 120.9(5) . .
C28 C29 C24 117.9(5) . .
C28 C29 C30 122.1(4) . .
C24 C29 C30 120.0(5) . .
C21 C30 C29 118.5(4) . .
C21 C30 C30 120.6(4) . 2_657
C29 C30 C30 120.8(4) . 2_657
N1 C31 C32 113.8(7) . .
N2 C32 C31 113.4(7) . .
C35 C35 N3 109.5(6) 2_657 .
O3 Li1 O1 93.3(4) . 2_657
O3 Li1 N2 117.4(5) . .
O1 Li1 N2 132.1(5) 2_657 .
O3 Li1 N1 119.9(5) . .
O1 Li1 N1 110.0(5) 2_657 .
N2 Li1 N1 86.6(4) . .
O3 Li1 La1 46.4(2) . .
O1 Li1 La1 47.0(2) 2_657 .
N2 Li1 La1 147.2(4) . .
N1 Li1 La1 125.9(4) . .
O2 Li2 O2 92.1(7) . 2_657
O2 Li2 N3 105.0(2) . 2_657
O2 Li2 N3 139.3(2) 2_657 2_657
O2 Li2 N3 139.3(2) . .
O2 Li2 N3 105.0(2) 2_657 .
N3 Li2 N3 85.8(7) 2_657 .
O2 Li2 La1 46.1(3) . .
O2 Li2 La1 46.1(3) 2_657 .
N3 Li2 La1 137.1(4) 2_657 .
N3 Li2 La1 137.1(4) . .
O2' La1' O2' 72.06(18) . 2_656
O2' La1' O3' 163.51(13) . .
O2' La1' O3' 104.58(13) 2_656 .
O2' La1' O3' 104.58(13) . 2_656
O2' La1' O3' 163.51(13) 2_656 2_656
O3' La1' O3' 83.08(19) . 2_656
O2' La1' O1' 93.81(13) . 2_656
O2' La1' O1' 78.91(13) 2_656 2_656
O3' La1' O1' 69.73(14) . 2_656
O3' La1' O1' 117.58(14) 2_656 2_656
O2' La1' O1' 78.91(13) . .
O2' La1' O1' 93.81(13) 2_656 .
O3' La1' O1' 117.58(14) . .
O3' La1' O1' 69.73(14) 2_656 .
O1' La1' O1' 171.06(18) 2_656 .
O2' La1' Li1' 36.03(9) . .
O2' La1' Li1' 36.03(9) 2_656 .
O3' La1' Li1' 138.46(9) . .
O3' La1' Li1' 138.46(9) 2_656 .
O1' La1' Li1' 85.53(9) 2_656 .
O1' La1' Li1' 85.53(9) . .
O2' La1' Li2' 94.17(17) . 2_656
O2' La1' Li2' 129.32(19) 2_656 2_656
O3' La1' Li2' 99.98(18) . 2_656
O3' La1' Li2' 34.2(2) 2_656 2_656
O1' La1' Li2' 151.72(19) 2_656 2_656
O1' La1' Li2' 35.65(18) . 2_656
Li1' La1' Li2' 115.90(15) . 2_656
O2' La1' Li2' 129.32(19) . .
O2' La1' Li2' 94.17(17) 2_656 .
O3' La1' Li2' 34.2(2) . .
O3' La1' Li2' 99.98(18) 2_656 .
O1' La1' Li2' 35.65(19) 2_656 .
O1' La1' Li2' 151.72(19) . .
Li1' La1' Li2' 115.90(15) . .
Li2' La1' Li2' 128.2(3) 2_656 .
C1' O1' Li2' 132.1(4) . 2_656
C1' O1' La1' 122.0(3) . .
Li2' O1' La1' 97.6(3) 2_656 .
C20' O2' Li1' 141.4(4) . .
C20' O2' La1' 113.2(4) . .
Li1' O2' La1' 96.4(4) . .
C21' O3' Li2' 140.7(5) . .
C21' O3' La1' 117.0(3) . .
Li2' O3' La1' 99.7(3) . .
C31' N1' C33' 113.1(5) . .
C31' N1' Li2' 104.8(4) . .
C33' N1' Li2' 119.1(5) . .
C34' N2' C32' 110.5(5) . .
C34' N2' Li2' 117.9(5) . .
C32' N2' Li2' 103.0(4) . .
C36' N3' C35' 115.0(6) . .
C36' N3' Li1' 112.1(5) . .
C35' N3' Li1' 104.2(5) . .
O1' C1' C10' 120.8(5) . .
O1' C1' C2' 119.8(5) . .
C10' C1' C2' 119.3(5) . .
C3' C2' C1' 120.6(5) . .
C2' C3' C4' 122.3(5) . .
C3' C4' C5' 122.7(5) . .
C3' C4' C9' 118.3(5) . .
C5' C4' C9' 118.9(5) . .
C6' C5' C4' 121.9(6) . .
C5' C6' C7' 119.2(5) . .
C8' C7' C6' 120.5(6) . .
C7' C8' C9' 121.7(5) . .
C8' C9' C10' 123.0(4) . .
C8' C9' C4' 117.7(5) . .
C10' C9' C4' 119.3(5) . .
C1' C10' C9' 120.1(4) . .
C1' C10' C11' 120.1(4) . .
C9' C10' C11' 119.7(4) . .
C20' C11' C12' 119.5(4) . .
C20' C11' C10' 119.4(4) . .
C12' C11' C10' 121.1(4) . .
C13' C12' C17' 117.8(4) . .
C13' C12' C11' 122.2(4) . .
C17' C12' C11' 119.9(4) . .
C14' C13' C12' 120.8(5) . .
C13' C14' C15' 121.4(5) . .
C16' C15' C14' 119.7(5) . .
C15' C16' C17' 121.3(5) . .
C18' C17' C12' 118.0(5) . .
C18' C17' C16' 123.0(5) . .
C12' C17' C16' 119.0(5) . .
C19' C18' C17' 122.3(5) . .
C18' C19' C20' 121.0(5) . .
O2' C20' C11' 122.3(5) . .
O2' C20' C19' 118.8(5) . .
C11' C20' C19' 118.9(5) . .
O3' C21' C30' 122.4(5) . .
O3' C21' C22' 119.8(5) . .
C30' C21' C22' 117.8(5) . .
C23' C22' C21' 123.2(5) . .
C22' C23' C24' 121.0(5) . .
C25' C24' C23' 122.8(5) . .
C25' C24' C29' 119.8(5) . .
C23' C24' C29' 117.4(5) . .
C26' C25' C24' 120.6(5) . .
C25' C26' C27' 120.0(5) . .
C28' C27' C26' 121.2(5) . .
C27' C28' C29' 120.7(5) . .
C28' C29' C30' 121.7(4) . .
C28' C29' C24' 117.7(5) . .
C30' C29' C24' 120.5(5) . .
C21' C30' C29' 119.8(4) . .
C21' C30' C30' 119.4(4) . 2_656
C29' C30' C30' 120.8(4) . 2_656
N1' C31' C32' 110.5(5) . .
N2' C32' C31' 111.1(5) . .
C35' C35' N3' 110.3(5) 2_656 .
O2' Li1' O2' 95.0(7) 2_656 .
O2' Li1' N3' 134.8(2) 2_656 .
O2' Li1' N3' 107.0(2) . .
O2' Li1' N3' 107.0(2) 2_656 2_656
O2' Li1' N3' 134.8(2) . 2_656
N3' Li1' N3' 84.8(7) . 2_656
O2' Li1' La1' 47.5(4) 2_656 .
O2' Li1' La1' 47.5(4) . .
N3' Li1' La1' 137.6(3) . .
N3' Li1' La1' 137.6(3) 2_656 .
O3' Li2' O1' 92.8(4) . 2_656
O3' Li2' N1' 119.1(5) . .
O1' Li2' N1' 109.5(5) 2_656 .
O3' Li2' N2' 112.1(5) . .
O1' Li2' N2' 140.7(5) 2_656 .
N1' Li2' N2' 85.1(4) . .
O3' Li2' La1' 46.2(2) . .
O1' Li2' La1' 46.8(2) 2_656 .
N1' Li2' La1' 123.5(4) . .
N2' Li2' La1' 148.9(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
La1 O2 2.399(4) .
La1 O2 2.399(4) 2_657
La1 O3 2.402(4) 2_657
La1 O3 2.402(4) .
La1 O1 2.412(3) 2_657
La1 O1 2.412(3) .
La1 Li1 3.274(8) 2_657
La1 Li1 3.274(8) .
La1 Li2 3.299(15) .
O1 C1 1.345(6) .
O1 Li1 1.929(9) 2_657
O2 C20 1.329(6) .
O2 Li2 1.955(11) .
O3 C21 1.321(6) .
O3 Li1 1.881(10) .
N1 C33 1.429(10) .
N1 C31 1.436(9) .
N1 Li1 2.094(10) .
N2 C32 1.441(9) .
N2 C34 1.444(10) .
N2 Li1 2.063(10) .
N3 C36 1.442(11) .
N3 C35 1.470(13) .
N3 Li2 2.059(13) .
C1 C10 1.391(6) .
C1 C2 1.422(7) .
C2 C3 1.376(8) .
C3 C4 1.396(8) .
C4 C9 1.413(7) .
C4 C5 1.434(7) .
C5 C6 1.360(9) .
C6 C7 1.394(8) .
C7 C8 1.368(7) .
C8 C9 1.420(7) .
C9 C10 1.424(6) .
C10 C11 1.502(6) .
C11 C20 1.394(6) .
C11 C12 1.424(6) .
C12 C17 1.408(7) .
C12 C13 1.426(6) .
C13 C14 1.371(7) .
C14 C15 1.394(9) .
C15 C16 1.358(9) .
C16 C17 1.420(8) .
C17 C18 1.412(7) .
C18 C19 1.361(8) .
C19 C20 1.421(7) .
C21 C30 1.396(6) .
C21 C22 1.424(7) .
C22 C23 1.352(8) .
C23 C24 1.419(7) .
C24 C29 1.416(6) .
C24 C25 1.420(7) .
C25 C26 1.356(8) .
C26 C27 1.404(8) .
C27 C28 1.372(7) .
C28 C29 1.413(7) .
C29 C30 1.445(7) .
C30 C30 1.493(8) 2_657
C31 C32 1.469(11) .
C35 C35 1.462(19) 2_657
Li1 O1 1.929(9) 2_657
Li2 O2 1.955(11) 2_657
Li2 N3 2.059(13) 2_657
La1' O2' 2.404(5) .
La1' O2' 2.404(5) 2_656
La1' O3' 2.416(5) .
La1' O3' 2.416(5) 2_656
La1' O1' 2.427(5) 2_656
La1' O1' 2.427(5) .
La1' Li1' 3.239(15) .
La1' Li2' 3.302(9) 2_656
La1' Li2' 3.302(9) .
O1' C1' 1.348(7) .
O1' Li2' 1.941(10) 2_656
O2' C20' 1.332(7) .
O2' Li1' 1.918(11) .
O3' C21' 1.313(7) .
O3' Li2' 1.882(11) .
N1' C31' 1.441(8) .
N1' C33' 1.470(8) .
N1' Li2' 2.109(10) .
N2' C34' 1.446(8) .
N2' C32' 1.467(8) .
N2' Li2' 2.130(10) .
N3' C36' 1.453(10) .
N3' C35' 1.478(10) .
N3' Li1' 2.106(12) .
C1' C10' 1.394(7) .
C1' C2' 1.414(8) .
C2' C3' 1.349(9) .
C3' C4' 1.400(9) .
C4' C5' 1.424(9) .
C4' C9' 1.425(6) .
C5' C6' 1.354(10) .
C6' C7' 1.410(10) .
C7' C8' 1.372(7) .
C8' C9' 1.412(7) .
C9' C10' 1.421(6) .
C10' C11' 1.492(7) .
C11' C20' 1.395(7) .
C11' C12' 1.434(6) .
C12' C13' 1.412(7) .
C12' C17' 1.425(7) .
C13' C14' 1.370(7) .
C14' C15' 1.393(9) .
C15' C16' 1.348(9) .
C16' C17' 1.426(8) .
C17' C18' 1.405(8) .
C18' C19' 1.347(9) .
C19' C20' 1.430(9) .
C21' C30' 1.408(7) .
C21' C22' 1.413(9) .
C22' C23' 1.349(10) .
C23' C24' 1.419(8) .
C24' C25' 1.398(8) .
C24' C29' 1.439(7) .
C25' C26' 1.376(9) .
C26' C27' 1.388(8) .
C27' C28' 1.376(7) .
C28' C29' 1.410(7) .
C29' C30' 1.425(7) .
C30' C30' 1.489(9) 2_656
C31' C32' 1.501(9) .
C35' C35' 1.461(15) 2_656
Li1' O2' 1.918(11) 2_656
Li1' N3' 2.106(12) 2_656
Li2' O1' 1.941(10) 2_656
