 
data_s92 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C60 H69 La N6 O24' 
_chemical_formula_weight          1397.12 
 
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' 
 'La'  'La'  -0.2871   2.4523 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 
_symmetry_cell_setting            Triclinic 
_symmetry_space_group_name_H-M    P-1 
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, -y, -z' 
 
_cell_length_a                    11.5712(2) 
_cell_length_b                    17.2776(4) 
_cell_length_c                    17.8033(3) 
_cell_angle_alpha                 68.4390(10) 
_cell_angle_beta                  84.5880(10) 
_cell_angle_gamma                 76.9660(10) 
_cell_volume                      3224.69(11) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     150(2) 
_cell_measurement_reflns_used     26111 
_cell_measurement_theta_min       ? 
_cell_measurement_theta_max       ? 
 
_exptl_crystal_description        Prism 
_exptl_crystal_colour             yellow 
_exptl_crystal_size_max           0.12 
_exptl_crystal_size_mid           0.05 
_exptl_crystal_size_min           0.05 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.439 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1440 
_exptl_absorpt_coefficient_mu     0.746 
_exptl_absorpt_correction_type    empirical 
_exptl_absorpt_correction_T_min   0.9158 
_exptl_absorpt_correction_T_max   0.9636 
_exptl_absorpt_process_details    'SORTAV (R. H. Blessing, 1995, 1997)' 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       150(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'Enraf Nonius FR591 rotating anode'
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   'Enraf Nonius KappaCCD area detector'
_diffrn_measurement_method        'π and θ scans to fill Ewald sphere'
_diffrn_detector_area_resol_mean  '9.091 pixels/mm'
_diffrn_standards_number          'n/a'
_diffrn_standards_interval_count  'n/a'
_diffrn_standards_interval_time   'n/a'
_diffrn_standards_decay_%         'n/a'
_diffrn_reflns_number             24788 
_diffrn_reflns_av_R_equivalents   0.0541 
_diffrn_reflns_av_sigmaI/netI     0.0914 
_diffrn_reflns_limit_h_min        -13 
_diffrn_reflns_limit_h_max        13 
_diffrn_reflns_limit_k_min        -16 
_diffrn_reflns_limit_k_max        20 
_diffrn_reflns_limit_l_min        -19 
_diffrn_reflns_limit_l_max        21 
_diffrn_reflns_theta_min          1.99 
_diffrn_reflns_theta_max          25.00 
_reflns_number_total              11254 
_reflns_number_gt                 7948 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        
;
DENZO (Otwinowski and Minor, 1997) COLLECT (Hooft, 1998)
;
_computing_cell_refinement        'DENZO and COLLECT'
_computing_data_reduction         'DENZO and COLLECT'
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     ?
_computing_publication_material   'PLATON (Spek, 1990)'
 
_refine_special_details 
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0813P)²+0.0000P] where P=(Fo²+2Fc²)/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      SHELXL 
_refine_ls_extinction_coef        0.0021(4) 
_refine_ls_extinction_expression 
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^' 
_refine_ls_number_reflns          11254 
_refine_ls_number_parameters      862 
_refine_ls_number_restraints      9 
_refine_ls_R_factor_all           0.0928 
_refine_ls_R_factor_gt            0.0588 
_refine_ls_wR_factor_ref          0.1471 
_refine_ls_wR_factor_gt           0.1347 
_refine_ls_goodness_of_fit_ref    1.004 
_refine_ls_restrained_S_all       1.007 
_refine_ls_shift/su_max           0.073 
_refine_ls_shift/su_mean          0.003 
 
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 
La1 La -0.02351(2) 0.966090(19) -0.237929(16) 0.04109(14) Uani 1 1 d . . . 
O1 O 0.0935(3) 1.0768(2) -0.3395(2) 0.0531(9) Uani 1 1 d . . . 
O2 O 0.2629(3) 1.0981(3) -0.3168(3) 0.0707(11) Uani 1 1 d . . . 
O3 O 0.1987(3) 0.9841(3) -0.2385(2) 0.0582(10) Uani 1 1 d . . . 
O4 O -0.1341(4) 1.2222(3) -0.2513(3) 0.0833(13) Uani 1 1 d . . . 
O5 O -0.1555(3) 1.1205(2) -0.2893(2) 0.0537(9) Uani 1 1 d . . . 
O6 O -0.0389(3) 1.0935(2) -0.1910(2) 0.0565(9) Uani 1 1 d . . . 
O7 O -0.0445(3) 0.8118(2) -0.2171(2) 0.0579(9) Uani 1 1 d . . . 
O8 O 0.0732(4) 0.7276(3) -0.2707(3) 0.0927(15) Uani 1 1 d . . . 
O9 O 0.1216(3) 0.8433(2) -0.2729(2) 0.0559(9) Uani 1 1 d . . . 
O11 O -0.6171(5) 0.5475(3) -0.3495(3) 0.1077(18) Uani 1 1 d . . . 
O12 O -0.4324(5) 0.5768(3) -0.4357(4) 0.0982(16) Uani 1 1 d . . . 
O13 O -0.4863(4) 0.8862(3) -0.3455(2) 0.0697(11) Uani 1 1 d . . . 
O14 O -0.3441(4) 0.8380(3) -0.4219(3) 0.0708(11) Uani 1 1 d . . . 
O15 O -0.0823(3) 0.9891(2) -0.37115(18) 0.0484(8) Uani 1 1 d . . . 
O21 O 0.0383(7) 0.4748(7) 0.3396(4) 0.188(4) Uani 1 1 d . . . 
O22 O -0.0677(8) 0.6069(7) 0.3621(5) 0.178(3) Uani 1 1 d . . . 
O23 O -0.2981(5) 0.7968(4) 0.1014(3) 0.0932(16) Uani 1 1 d . . . 
O24 O -0.2766(4) 0.7116(3) 0.0301(2) 0.0727(12) Uani 1 1 d . . . 
O25 O -0.2265(3) 0.9543(2) -0.1982(2) 0.0522(9) Uani 1 1 d . . . 
O31 O 0.7127(4) 0.4831(3) -0.2421(3) 0.0819(13) Uani 1 1 d . . . 
O32 O 0.7097(4) 0.6079(3) -0.1967(3) 0.0947(15) Uani 1 1 d . . . 
O33 O 0.2438(5) 0.5420(4) -0.0289(4) 0.1118(18) Uani 1 1 d . . . 
O34 O 0.3226(4) 0.6572(3) -0.0534(2) 0.0703(11) Uani 1 1 d . . . 
O35 O 0.0210(3) 0.9032(2) -0.09579(18) 0.0496(9) Uani 1 1 d . . . 
N11 N -0.0480(4) 1.1299(3) -0.4907(3) 0.0494(11) Uani 1 1 d . . . 
H11 H -0.0230 1.0911 -0.4440 0.057(16) Uiso 1 1 calc R . . 
N21 N -0.4068(4) 1.0376(3) -0.2940(3) 0.0547(12) Uani 1 1 d . . . 
H21 H -0.3334 1.0331 -0.2812 0.061(16) Uiso 1 1 calc R . . 
N31 N -0.1053(4) 0.9190(4) 0.0337(3) 0.0577(12) Uani 1 1 d . . . 
H31 H -0.0894 0.9436 -0.0179 0.053(16) Uiso 1 1 calc R . . 
N1 N 0.1879(4) 1.0534(3) -0.2981(3) 0.0521(11) Uani 1 1 d . . . 
N2 N -0.1105(4) 1.1480(3) -0.2443(3) 0.0537(11) Uani 1 1 d . . . 
N3 N 0.0502(5) 0.7916(3) -0.2530(3) 0.0594(12) Uani 1 1 d . . . 
C101 C -0.5799(7) 0.6178(4) -0.3517(4) 0.079(2) Uani 1 1 d . . . 
C102 C -0.4773(6) 0.6335(4) -0.3984(4) 0.0741(19) Uani 1 1 d . . . 
C103 C -0.4325(5) 0.7031(4) -0.4056(4) 0.0616(16) Uani 1 1 d . . . 
H103 H -0.3634 0.7140 -0.4376 0.064(17) Uiso 1 1 calc R . . 
C104 C -0.4881(5) 0.7564(4) -0.3665(3) 0.0598(16) Uani 1 1 d . . . 
C105 C -0.5889(6) 0.7416(4) -0.3198(4) 0.0695(18) Uani 1 1 d . . . 
H105 H -0.6267 0.7790 -0.2927 0.11(3) Uiso 1 1 calc R . . 
C106 C -0.6338(6) 0.6716(5) -0.3130(4) 0.082(2) Uani 1 1 d . . . 
H106 H -0.7030 0.6609 -0.2810 0.066(17) Uiso 1 1 calc R . . 
C107 C -0.7222(8) 0.5284(6) -0.3064(7) 0.141(4) Uani 1 1 d . . . 
H10A H -0.7369 0.4763 -0.3101 0.13(3) Uiso 1 1 calc R . . 
H10B H -0.7891 0.5755 -0.3296 0.18(5) Uiso 1 1 calc R . . 
H10C H -0.7136 0.5203 -0.2496 0.16(4) Uiso 1 1 calc R . . 
C108 C -0.3303(8) 0.5903(6) -0.4832(7) 0.118(3) Uani 1 1 d . . . 
H10D H -0.3057 0.5461 -0.5069 0.13(3) Uiso 1 1 calc R . . 
H10E H -0.2665 0.5882 -0.4496 0.14(3) Uiso 1 1 calc R . . 
H10F H -0.3472 0.6462 -0.5264 0.11(3) Uiso 1 1 calc R . . 
C109 C -0.4441(5) 0.8331(4) -0.3739(4) 0.0590(15) Uani 1 1 d . . . 
C110 C -0.2966(5) 0.9107(4) -0.4429(4) 0.0563(15) Uani 1 1 d . . . 
C111 C -0.3211(5) 0.9716(4) -0.5203(3) 0.0611(15) Uani 1 1 d . . . 
H111 H -0.3772 0.9676 -0.5537 0.09(2) Uiso 1 1 calc R . . 
C112 C -0.2626(5) 1.0360(4) -0.5459(3) 0.0572(15) Uani 1 1 d . . . 
H112 H -0.2771 1.0772 -0.5987 0.062(16) Uiso 1 1 calc R . . 
C113 C -0.1803(4) 1.0444(3) -0.4970(3) 0.0441(12) Uani 1 1 d . . . 
C114 C -0.1577(4) 0.9822(3) -0.4175(3) 0.0430(12) Uani 1 1 d . . . 
C115 C -0.2181(5) 0.9146(3) -0.3919(3) 0.0519(13) Uani 1 1 d . . . 
H115 H -0.2048 0.8720 -0.3397 0.056(15) Uiso 1 1 calc R . . 
C116 C -0.1237(4) 1.1146(3) -0.5276(3) 0.0468(12) Uani 1 1 d . . . 
H116 H -0.1442 1.1538 -0.5805 0.050(14) Uiso 1 1 calc R . . 
C117 C 0.0008(5) 1.2066(4) -0.5197(4) 0.0611(15) Uani 1 1 d . . . 
H11A H -0.0063 1.2330 -0.5792 0.09(2) Uiso 1 1 calc R . . 
H11B H 0.0861 1.1917 -0.5063 0.057(15) Uiso 1 1 calc R . . 
C118 C -0.0642(6) 1.2686(4) -0.4814(4) 0.0746(18) Uani 1 1 d . . . 
H11C H -0.0518 1.2430 -0.4224 0.09(2) Uiso 1 1 calc R . . 
H11D H -0.0301 1.3203 -0.5022 0.14(3) Uiso 1 1 calc R . . 
C119 C -0.1941(7) 1.2936(5) -0.4971(5) 0.090(2) Uani 1 1 d . . . 
H11E H -0.2306 1.2434 -0.4707 0.19(5) Uiso 1 1 calc R . . 
H11F H -0.2074 1.3137 -0.5559 0.22(5) Uiso 1 1 calc R . . 
C120 C -0.2544(9) 1.3653(6) -0.4642(6) 0.132(3) Uani 1 1 d . . . 
H12A H -0.3398 1.3799 -0.4744 0.197 Uiso 1 1 calc R . . 
H12B H -0.2201 1.4157 -0.4916 0.197 Uiso 1 1 calc R . . 
H12C H -0.2413 1.3454 -0.4060 0.197 Uiso 1 1 calc R . . 
C201 C -0.0245(11) 0.5313(8) 0.2682(7) 0.149(4) Uani 1 1 d DU . . 
C202 C -0.0828(8) 0.6010(7) 0.2857(4) 0.122(4) Uani 1 1 d D . . 
C203 C -0.1636(8) 0.6719(7) 0.2270(4) 0.124(4) Uani 1 1 d . . . 
H203 H -0.2043 0.7221 0.2359 0.149 Uiso 1 1 calc R . . 
C204 C -0.1723(6) 0.6547(6) 0.1544(4) 0.093(3) Uani 1 1 d D . . 
C205 C -0.1134(8) 0.5826(7) 0.1404(5) 0.116(3) Uani 1 1 d D . . 
H205 H -0.1258 0.5760 0.0913 0.139 Uiso 1 1 calc R . . 
C206 C -0.0334(7) 0.5168(6) 0.1990(5) 0.121(3) Uani 1 1 d D . . 
H206 H 0.0099 0.4671 0.1900 0.145 Uiso 1 1 calc R . . 
C207 C 0.1071(12) 0.3828(8) 0.3405(8) 0.188(6) Uani 1 1 d . . . 
H20A H 0.1500 0.3518 0.3913 0.283 Uiso 1 1 calc R . . 
H20B H 0.1636 0.3895 0.2950 0.283 Uiso 1 1 calc R . . 
H20C H 0.0499 0.3510 0.3356 0.283 Uiso 1 1 calc R . . 
C208 C -0.1252(16) 0.6920(12) 0.3727(11) 0.264(9) Uiso 1 1 d . . . 
H20D H -0.1096 0.6885 0.4271 0.396 Uiso 1 1 calc R . . 
H20E H -0.2110 0.7038 0.3650 0.396 Uiso 1 1 calc R . . 
H20F H -0.0914 0.7379 0.3326 0.396 Uiso 1 1 calc R . . 
C209 C -0.2546(7) 0.7285(6) 0.0953(4) 0.088(2) Uani 1 1 d . . . 
C210 C -0.3242(5) 0.7821(4) -0.0380(3) 0.0592(15) Uani 1 1 d . . . 
C211 C -0.4442(5) 0.7935(4) -0.0571(4) 0.0625(15) Uani 1 1 d . . . 
H211 H -0.4935 0.7569 -0.0236 0.060(16) Uiso 1 1 calc R . . 
C212 C -0.4858(5) 0.8589(4) -0.1251(4) 0.0591(15) Uani 1 1 d . . . 
H212 H -0.5656 0.8674 -0.1400 0.074(18) Uiso 1 1 calc R . . 
C213 C -0.4147(4) 0.9147(4) -0.1745(3) 0.0494(13) Uani 1 1 d . . . 
C214 C -0.2937(4) 0.9020(3) -0.1539(3) 0.0474(13) Uani 1 1 d . . . 
C215 C -0.2517(5) 0.8335(4) -0.0842(3) 0.0520(13) Uani 1 1 d . . . 
H215 H -0.1715 0.8228 -0.0690 0.053(14) Uiso 1 1 calc R . . 
C216 C -0.4639(5) 0.9832(4) -0.2460(4) 0.0550(14) Uani 1 1 d . . . 
H216 H -0.5440 0.9883 -0.2583 0.059(15) Uiso 1 1 calc R . . 
C217 C -0.4521(5) 1.1061(4) -0.3679(4) 0.0709(18) Uani 1 1 d . . . 
H21A H -0.5350 1.1045 -0.3758 0.044(13) Uiso 1 1 calc R . . 
H21B H -0.4040 1.0981 -0.4145 0.062(16) Uiso 1 1 calc R . . 
C218 C -0.4478(6) 1.1948(5) -0.3642(5) 0.090(2) Uani 1 1 d . . . 
H21C H -0.3667 1.1935 -0.3498 0.18(4) Uiso 1 1 calc R . . 
H21D H -0.4650 1.2390 -0.4184 0.13(3) Uiso 1 1 calc R . . 
C219 C -0.5333(8) 1.2183(5) -0.3049(5) 0.099(2) Uani 1 1 d . . . 
H21E H -0.5204 1.1721 -0.2515 0.09(2) Uiso 1 1 calc R . . 
H21F H -0.6150 1.2244 -0.3217 0.12(3) Uiso 1 1 calc R . . 
C220 C -0.5203(9) 1.3026(5) -0.2974(6) 0.131(3) Uani 1 1 d . . . 
H22A H -0.5787 1.3162 -0.2581 0.196 Uiso 1 1 calc R . . 
H22B H -0.5340 1.3487 -0.3501 0.196 Uiso 1 1 calc R . . 
H22C H -0.4402 1.2963 -0.2793 0.196 Uiso 1 1 calc R . . 
C301 C 0.6170(6) 0.5001(4) -0.1940(4) 0.0686(17) Uani 1 1 d . . . 
C302 C 0.6186(6) 0.5687(4) -0.1720(4) 0.0682(18) Uani 1 1 d . . . 
C303 C 0.5215(6) 0.5945(4) -0.1250(4) 0.0712(18) Uani 1 1 d . . . 
H303 H 0.5188 0.6427 -0.1107 0.065(17) Uiso 1 1 calc R . . 
C304 C 0.4322(6) 0.5502(4) -0.1004(4) 0.0719(18) Uani 1 1 d . . . 
C305 C 0.4378(7) 0.4771(5) -0.1205(4) 0.082(2) Uani 1 1 d . . . 
H305 H 0.3780 0.4444 -0.1020 0.064(17) Uiso 1 1 calc R . . 
C306 C 0.5313(7) 0.4544(4) -0.1672(4) 0.0744(18) Uani 1 1 d . . . 
H306 H 0.5356 0.4056 -0.1808 0.11(3) Uiso 1 1 calc R . . 
C307 C 0.7144(7) 0.4174(4) -0.2721(4) 0.092(2) Uani 1 1 d . . . 
H30A H 0.7858 0.4115 -0.3056 0.138 Uiso 1 1 calc R . . 
H30B H 0.6438 0.4315 -0.3048 0.138 Uiso 1 1 calc R . . 
H30C H 0.7147 0.3637 -0.2268 0.138 Uiso 1 1 calc R . . 
C308 C 0.7192(8) 0.6711(6) -0.1667(7) 0.116(3) Uani 1 1 d . . . 
H30D H 0.7901 0.6939 -0.1898 0.14(3) Uiso 1 1 calc R . . 
H30E H 0.7254 0.6463 -0.1077 0.10(3) Uiso 1 1 calc R . . 
H30F H 0.6487 0.7171 -0.1816 0.13(3) Uiso 1 1 calc R . . 
C309 C 0.3241(7) 0.5775(5) -0.0566(4) 0.082(2) Uani 1 1 d . . . 
C310 C 0.2246(5) 0.6998(4) -0.0225(3) 0.0580(15) Uani 1 1 d . . . 
C311 C 0.1895(6) 0.6667(5) 0.0564(4) 0.0768(19) Uani 1 1 d . . . 
H311 H 0.2255 0.6108 0.0898 0.15(4) Uiso 1 1 calc R . . 
C312 C 0.1023(6) 0.7153(5) 0.0858(4) 0.0731(19) Uani 1 1 d . . . 
H312 H 0.0800 0.6938 0.1412 0.13(3) Uiso 1 1 calc R . . 
C313 C 0.0434(5) 0.7975(4) 0.0358(3) 0.0519(14) Uani 1 1 d . . . 
C314 C 0.0767(4) 0.8286(3) -0.0472(3) 0.0436(12) Uani 1 1 d . . . 
C315 C 0.1713(4) 0.7787(3) -0.0741(3) 0.0485(13) Uani 1 1 d . . . 
H315 H 0.1991 0.7993 -0.1283 0.040(12) Uiso 1 1 calc R . . 
C316 C -0.0446(5) 0.8442(5) 0.0702(3) 0.0615(16) Uani 1 1 d . . . 
H316 H -0.0613 0.8182 0.1260 0.053(14) Uiso 1 1 calc R . . 
C317 C -0.1983(6) 0.9666(5) 0.0703(4) 0.078(2) Uani 1 1 d . . . 
H31A H -0.1679 1.0120 0.0786 0.11(2) Uiso 1 1 calc R . . 
H31B H -0.2203 0.9281 0.1238 0.13(3) Uiso 1 1 calc R . . 
C318 C -0.3074(6) 1.0062(5) 0.0179(4) 0.0799(19) Uani 1 1 d . . . 
H31C H -0.3274 0.9635 -0.0008 0.10(2) Uiso 1 1 calc R . . 
H31D H -0.3755 1.0244 0.0499 0.084(19) Uiso 1 1 calc R . . 
C319 C -0.2848(7) 1.0818(6) -0.0540(5) 0.113(3) Uani 1 1 d . . . 
H31E H -0.2699 1.1253 -0.0343 0.136 Uiso 1 1 calc R . . 
H31F H -0.2121 1.0637 -0.0824 0.136 Uiso 1 1 calc R . . 
C320 C -0.3817(8) 1.1208(6) -0.1117(5) 0.125(3) Uani 1 1 d . . . 
H32A H -0.3600 1.1687 -0.1567 0.188 Uiso 1 1 calc R . . 
H32B H -0.4536 1.1411 -0.0848 0.188 Uiso 1 1 calc R . . 
H32C H -0.3966 1.0786 -0.1322 0.188 Uiso 1 1 calc R . . 
 
 
_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 
La1 O15 2.395(3) . ? 
La1 O35 2.413(3) . ? 
La1 O25 2.420(3) . ? 
La1 O6 2.592(3) . ? 
La1 O7 2.618(4) . ? 
La1 O9 2.622(4) . ? 
La1 O5 2.630(3) . ? 
La1 O1 2.633(3) . ? 
La1 O3 2.657(3) . ? 
La1 N2 3.039(5) . ? 
La1 N3 3.047(5) . ? 
La1 N1 3.065(5) . ? 
O1 N1 1.278(5) . ? 
O2 N1 1.233(5) . ? 
O3 N1 1.264(5) . ? 
O4 N2 1.211(6) . ? 
O5 N2 1.268(5) . ? 
O6 N2 1.270(5) . ? 
O7 N3 1.262(6) . ? 
O8 N3 1.224(6) . ? 
O9 N3 1.286(6) . ? 
O11 C101 1.363(8) . ? 
O11 C107 1.413(10) . ? 
O12 C102 1.363(8) . ? 
O12 C108 1.399(10) . ? 
O13 C109 1.196(7) . ? 
O14 C109 1.370(7) . ? 
O14 C110 1.396(6) . ? 
O15 C114 1.309(5) . ? 
O21 C201 1.429(12) . ? 
O21 C207 1.604(14) . ? 
O22 C202 1.431(10) . ? 
O22 C208 1.543(18) . ? 
O23 C209 1.214(10) . ? 
O24 C209 1.355(8) . ? 
O24 C210 1.412(7) . ? 
O25 C214 1.312(6) . ? 
O31 C301 1.381(8) . ? 
O31 C307 1.418(7) . ? 
O32 C302 1.334(8) . ? 
O32 C308 1.409(8) . ? 
O33 C309 1.196(8) . ? 
O34 C310 1.391(7) . ? 
O34 C309 1.396(8) . ? 
O35 C314 1.317(6) . ? 
N11 C116 1.268(6) . ? 
N11 C117 1.457(7) . ? 
N21 C216 1.278(7) . ? 
N21 C217 1.453(7) . ? 
N31 C316 1.282(7) . ? 
N31 C317 1.458(8) . ? 
C101 C106 1.364(10) . ? 
C101 C102 1.403(10) . ? 
C102 C103 1.372(8) . ? 
C103 C104 1.367(8) . ? 
C104 C105 1.383(8) . ? 
C104 C109 1.481(8) . ? 
C105 C106 1.383(9) . ? 
C110 C115 1.372(7) . ? 
C110 C111 1.400(8) . ? 
C111 C112 1.347(8) . ? 
C112 C113 1.414(7) . ? 
C113 C116 1.415(7) . ? 
C113 C114 1.432(7) . ? 
C114 C115 1.406(7) . ? 
C117 C118 1.502(9) . ? 
C118 C119 1.490(9) . ? 
C119 C120 1.560(10) . ? 
C201 C206 1.363(7) . ? 
C201 C202 1.367(13) . ? 
C202 C203 1.481(13) . ? 
C203 C204 1.445(11) . ? 
C204 C205 1.375(12) . ? 
C204 C209 1.515(11) . ? 
C205 C206 1.440(7) . ? 
C210 C215 1.356(7) . ? 
C210 C211 1.413(8) . ? 
C211 C212 1.355(8) . ? 
C212 C213 1.406(8) . ? 
C213 C214 1.428(7) . ? 
C213 C216 1.439(8) . ? 
C214 C215 1.397(7) . ? 
C217 C218 1.570(10) . ? 
C218 C219 1.481(10) . ? 
C219 C220 1.552(10) . ? 
C301 C306 1.350(9) . ? 
C301 C302 1.383(8) . ? 
C302 C303 1.425(9) . ? 
C303 C304 1.368(9) . ? 
C304 C305 1.421(9) . ? 
C304 C309 1.489(10) . ? 
C305 C306 1.376(10) . ? 
C310 C311 1.367(8) . ? 
C310 C315 1.375(7) . ? 
C311 C312 1.356(9) . ? 
C312 C313 1.423(8) . ? 
C313 C316 1.391(8) . ? 
C313 C314 1.424(7) . ? 
C314 C315 1.397(7) . ? 
C317 C318 1.515(9) . ? 
C318 C319 1.509(10) . ? 
C319 C320 1.461(10) . ? 
 
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 
O15 La1 O35 163.19(11) . . ? 
O15 La1 O25 85.84(11) . . ? 
O35 La1 O25 86.50(11) . . ? 
O15 La1 O6 120.48(11) . . ? 
O35 La1 O6 74.80(11) . . ? 
O25 La1 O6 92.60(12) . . ? 
O15 La1 O7 80.59(11) . . ? 
O35 La1 O7 82.80(11) . . ? 
O25 La1 O7 71.78(12) . . ? 
O6 La1 O7 153.50(12) . . ? 
O15 La1 O9 77.21(11) . . ? 
O35 La1 O9 93.78(11) . . ? 
O25 La1 O9 119.88(12) . . ? 
O6 La1 O9 145.21(12) . . ? 
O7 La1 O9 48.84(12) . . ? 
O15 La1 O5 74.71(11) . . ? 
O35 La1 O5 116.96(11) . . ? 
O25 La1 O5 72.46(11) . . ? 
O6 La1 O5 48.81(11) . . ? 
O7 La1 O5 137.54(11) . . ? 
O9 La1 O5 148.30(11) . . ? 
O15 La1 O1 73.04(10) . . ? 
O35 La1 O1 121.65(10) . . ? 
O25 La1 O1 138.92(11) . . ? 
O6 La1 O1 70.16(12) . . ? 
O7 La1 O1 135.29(12) . . ? 
O9 La1 O1 89.80(12) . . ? 
O5 La1 O1 68.19(11) . . ? 
O15 La1 O3 110.83(11) . . ? 
O35 La1 O3 78.58(11) . . ? 
O25 La1 O3 162.66(11) . . ? 
O6 La1 O3 75.11(12) . . ? 
O7 La1 O3 114.45(12) . . ? 
O9 La1 O3 70.41(12) . . ? 
O5 La1 O3 106.48(11) . . ? 
O1 La1 O3 48.37(11) . . ? 
O15 La1 N2 97.06(12) . . ? 
O35 La1 N2 96.94(12) . . ? 
O25 La1 N2 83.69(12) . . ? 
O6 La1 N2 24.44(10) . . ? 
O7 La1 N2 155.45(13) . . ? 
O9 La1 N2 154.71(13) . . ? 
O5 La1 N2 24.51(10) . . ? 
O1 La1 N2 65.09(12) . . ? 
O3 La1 N2 89.35(12) . . ? 
O15 La1 N3 75.59(11) . . ? 
O35 La1 N3 90.24(12) . . ? 
O25 La1 N3 95.20(14) . . ? 
O6 La1 N3 162.68(11) . . ? 
O7 La1 N3 24.25(12) . . ? 
O9 La1 N3 24.79(12) . . ? 
O5 La1 N3 148.51(11) . . ? 
O1 La1 N3 112.31(13) . . ? 
O3 La1 N3 93.66(14) . . ? 
N2 La1 N3 172.64(11) . . ? 
O15 La1 N1 93.80(11) . . ? 
O35 La1 N1 98.98(12) . . ? 
O25 La1 N1 157.47(13) . . ? 
O6 La1 N1 68.18(11) . . ? 
O7 La1 N1 130.44(12) . . ? 
O9 La1 N1 81.77(12) . . ? 
O5 La1 N1 85.68(12) . . ? 
O1 La1 N1 24.45(11) . . ? 
O3 La1 N1 24.21(10) . . ? 
N2 La1 N1 73.98(12) . . ? 
N3 La1 N1 106.55(14) . . ? 
N1 O1 La1 97.1(3) . . ? 
N1 O3 La1 96.3(3) . . ? 
N2 O5 La1 96.1(3) . . ? 
N2 O6 La1 97.9(3) . . ? 
N3 O7 La1 97.3(3) . . ? 
N3 O9 La1 96.5(3) . . ? 
C101 O11 C107 119.0(8) . . ? 
C102 O12 C108 116.3(6) . . ? 
C109 O14 C110 118.4(5) . . ? 
C114 O15 La1 148.6(3) . . ? 
C201 O21 C207 117.6(10) . . ? 
C202 O22 C208 116.8(11) . . ? 
C209 O24 C210 116.7(6) . . ? 
C214 O25 La1 143.8(3) . . ? 
C301 O31 C307 116.9(6) . . ? 
C302 O32 C308 118.7(6) . . ? 
C310 O34 C309 120.8(5) . . ? 
C314 O35 La1 135.4(3) . . ? 
C116 N11 C117 125.1(5) . . ? 
C216 N21 C217 126.0(5) . . ? 
C316 N31 C317 125.6(6) . . ? 
O2 N1 O3 123.1(4) . . ? 
O2 N1 O1 119.9(5) . . ? 
O3 N1 O1 116.9(4) . . ? 
O2 N1 La1 169.4(3) . . ? 
O3 N1 La1 59.5(2) . . ? 
O1 N1 La1 58.5(2) . . ? 
O4 N2 O5 122.2(5) . . ? 
O4 N2 O6 121.3(5) . . ? 
O5 N2 O6 116.5(4) . . ? 
O4 N2 La1 173.0(4) . . ? 
O5 N2 La1 59.4(2) . . ? 
O6 N2 La1 57.7(2) . . ? 
O8 N3 O7 122.8(5) . . ? 
O8 N3 O9 120.7(5) . . ? 
O7 N3 O9 116.5(5) . . ? 
O8 N3 La1 170.3(4) . . ? 
O7 N3 La1 58.4(3) . . ? 
O9 N3 La1 58.7(3) . . ? 
O11 C101 C106 125.5(7) . . ? 
O11 C101 C102 115.2(8) . . ? 
C106 C101 C102 119.4(6) . . ? 
O12 C102 C103 125.4(7) . . ? 
O12 C102 C101 114.3(7) . . ? 
C103 C102 C101 120.2(7) . . ? 
C104 C103 C102 119.5(6) . . ? 
C103 C104 C105 121.1(6) . . ? 
C103 C104 C109 121.2(6) . . ? 
C105 C104 C109 117.6(6) . . ? 
C104 C105 C106 119.1(7) . . ? 
C101 C106 C105 120.7(7) . . ? 
O13 C109 O14 122.0(5) . . ? 
O13 C109 C104 128.0(6) . . ? 
O14 C109 C104 110.0(6) . . ? 
C115 C110 O14 119.2(5) . . ? 
C115 C110 C111 123.3(5) . . ? 
O14 C110 C111 117.0(5) . . ? 
C112 C111 C110 117.8(5) . . ? 
C111 C112 C113 122.3(5) . . ? 
C112 C113 C116 119.0(5) . . ? 
C112 C113 C114 119.0(5) . . ? 
C116 C113 C114 122.0(4) . . ? 
O15 C114 C115 121.9(4) . . ? 
O15 C114 C113 119.9(4) . . ? 
C115 C114 C113 118.2(4) . . ? 
C110 C115 C114 119.4(5) . . ? 
N11 C116 C113 125.8(5) . . ? 
N11 C117 C118 110.2(5) . . ? 
C119 C118 C117 113.4(5) . . ? 
C118 C119 C120 111.0(7) . . ? 
C206 C201 C202 126.4(11) . . ? 
C206 C201 O21 127.6(11) . . ? 
C202 C201 O21 105.8(10) . . ? 
C201 C202 O22 120.5(10) . . ? 
C201 C202 C203 121.5(8) . . ? 
O22 C202 C203 118.1(10) . . ? 
C204 C203 C202 111.1(10) . . ? 
C205 C204 C203 125.1(8) . . ? 
C205 C204 C209 125.0(8) . . ? 
C203 C204 C209 109.9(9) . . ? 
C204 C205 C206 121.2(10) . . ? 
C201 C206 C205 114.7(10) . . ? 
O23 C209 O24 120.6(8) . . ? 
O23 C209 C204 127.1(7) . . ? 
O24 C209 C204 112.3(8) . . ? 
C215 C210 O24 118.7(5) . . ? 
C215 C210 C211 122.9(6) . . ? 
O24 C210 C211 118.3(5) . . ? 
C212 C211 C210 117.1(6) . . ? 
C211 C212 C213 122.2(5) . . ? 
C212 C213 C214 119.7(5) . . ? 
C212 C213 C216 119.7(5) . . ? 
C214 C213 C216 120.7(5) . . ? 
O25 C214 C215 121.9(4) . . ? 
O25 C214 C213 120.6(5) . . ? 
C215 C214 C213 117.4(5) . . ? 
C210 C215 C214 120.7(5) . . ? 
N21 C216 C213 124.2(5) . . ? 
N21 C217 C218 110.9(5) . . ? 
C219 C218 C217 113.0(6) . . ? 
C218 C219 C220 112.0(7) . . ? 
C306 C301 O31 125.4(6) . . ? 
C306 C301 C302 121.6(7) . . ? 
O31 C301 C302 113.0(6) . . ? 
O32 C302 C301 118.4(7) . . ? 
O32 C302 C303 123.6(6) . . ? 
C301 C302 C303 118.0(6) . . ? 
C304 C303 C302 120.4(6) . . ? 
C303 C304 C305 119.6(7) . . ? 
C303 C304 C309 123.0(6) . . ? 
C305 C304 C309 117.3(7) . . ? 
C306 C305 C304 118.9(7) . . ? 
C301 C306 C305 121.4(7) . . ? 
O33 C309 O34 120.9(8) . . ? 
O33 C309 C304 128.7(7) . . ? 
O34 C309 C304 110.3(6) . . ? 
C311 C310 C315 122.7(6) . . ? 
C311 C310 O34 121.2(5) . . ? 
C315 C310 O34 116.0(5) . . ? 
C312 C311 C310 118.6(6) . . ? 
C311 C312 C313 121.6(6) . . ? 
C316 C313 C312 118.6(5) . . ? 
C316 C313 C314 122.7(5) . . ? 
C312 C313 C314 118.7(5) . . ? 
O35 C314 C315 122.0(4) . . ? 
O35 C314 C313 120.2(5) . . ? 
C315 C314 C313 117.8(5) . . ? 
C310 C315 C314 120.4(5) . . ? 
N31 C316 C313 126.3(5) . . ? 
N31 C317 C318 111.6(5) . . ? 
C319 C318 C317 110.1(6) . . ? 
C320 C319 C318 114.4(8) . . ? 
 
loop_ 
 _geom_hbond_atom_site_label_D 
 _geom_hbond_atom_site_label_H 
 _geom_hbond_atom_site_label_A 
 _geom_hbond_distance_DH 
 _geom_hbond_distance_HA 
 _geom_hbond_distance_DA 
 _geom_hbond_angle_DHA 
 _geom_hbond_site_symmetry_A 
N11 H11 O15  0.88 1.99 2.660(5) 132.1 . 
N21 H21 O25  0.88 1.92 2.617(5) 135.4 . 
N31 H31 O35  0.88 2.00 2.678(5) 132.4 . 
 
_diffrn_measured_fraction_theta_max    0.990 
_diffrn_reflns_theta_full              25.00 
_diffrn_measured_fraction_theta_full   0.990 
_refine_diff_density_max    1.017 
_refine_diff_density_min   -0.521 
_refine_diff_density_rms    0.091 
