#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:30:08 +0100 (vie 25 de mar de 2016) $
#$Revision: 179793 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/89/7008943.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_7008943
loop_
_publ_author_name
'Drew, Michael G. B.'
'Iveson, Peter B.'
'Hudson, Michael J.'
'Liljenzin, Jan Olov'
'Spjuth, Lena'
'Cordier, Pierre-Yves'
'Enarsson, Åsa'
'Hill, Clément'
'Madic, Charles'
_publ_section_title
;
 Separation of americium(III) from europium(III) with tridentate
 heterocyclic nitrogen ligands and crystallographic studies of
 complexes formed by 2,2'∶6',2″-terpyridine with the
 lanthanides
;
_journal_issue                   5
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              821
_journal_paper_doi               10.1039/a907077j
_journal_year                    2000
_chemical_formula_sum            'C32 H29 La N14 O21'
_chemical_formula_weight         542.30
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 115.700(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.385(14)
_cell_length_b                   41.89(5)
_cell_length_c                   10.757(12)
_cell_measurement_reflns_used    n/a
_cell_measurement_temperature    298(2)
_cell_volume                     4217(9)
_computing_cell_refinement       XDS
_computing_data_collection       'XDS (Kabsch, 1991)'
_computing_data_reduction        XDS
_computing_molecular_graphics    PLATON(Spek,1994)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measurement_device       'Marresearch Image Plate'
_diffrn_measurement_method
'95 frames at 2^o intervals, counting time 2 min.'
_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  0.0689
_diffrn_reflns_av_sigmaI/netI    0.0674
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       50
_diffrn_reflns_limit_k_min       -50
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11752
_diffrn_reflns_theta_max         25.95
_diffrn_reflns_theta_min         2.16
_diffrn_standards_number         n/a
_exptl_absorpt_coefficient_mu    1.114
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.48
_exptl_absorpt_correction_type   'DIFABS(Walker and Stuart, 1983)'
_exptl_crystal_density_diffrn    1.709
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2176
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.214
_refine_diff_density_min         -2.924
_refine_diff_density_rms         0.165
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.276
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     623
_refine_ls_number_reflns         6860
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.275
_refine_ls_R_factor_all          0.1372
_refine_ls_R_factor_gt           0.1111
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0004P)²+91.3352P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2245
_refine_ls_wR_factor_ref         0.2367
_reflns_number_gt                5752
_reflns_number_total             6846
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            a907077j.txt
_cod_data_source_block           6-La
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0004P)^2^+91.3352P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0004P)^2^+91.3352P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4216(9)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7008943
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
La1 La 0.00826(9) 0.135346(18) 0.22545(9) 0.0334(2) Uani 1 d . . .
O11 O 0.1079(12) 0.1230(3) 0.4949(11) 0.055(3) Uani 1 d . . .
O12 O 0.2715(11) 0.1298(3) 0.4246(11) 0.052(3) Uani 1 d . . .
N13 N 0.2393(15) 0.1254(3) 0.5255(15) 0.052(4) Uani 1 d . . .
O14 O 0.3315(14) 0.1231(4) 0.6435(13) 0.092(5) Uani 1 d . . .
O21 O -0.0056(12) 0.1456(2) -0.0228(11) 0.051(3) Uani 1 d . . .
O22 O 0.1830(11) 0.1201(2) 0.1121(11) 0.049(3) Uani 1 d . . .
N23 N 0.1113(14) 0.1330(3) -0.0054(13) 0.044(3) Uani 1 d . . .
O24 O 0.1542(13) 0.1331(3) -0.0946(12) 0.059(3) Uani 1 d . . .
O31 O -0.1758(11) 0.1028(2) 0.2908(12) 0.052(3) Uani 1 d . . .
O32 O -0.1680(11) 0.1533(2) 0.3322(9) 0.044(2) Uani 1 d . . .
O34 O -0.2863(15) 0.1220(3) 0.4080(15) 0.086(5) Uani 1 d . . .
N33 N -0.2132(14) 0.1254(3) 0.3461(14) 0.050(3) Uani 1 d . . .
O41 O 0.0817(12) 0.0743(2) 0.2806(11) 0.052(3) Uani 1 d . . .
O42 O -0.0776(12) 0.0837(2) 0.0736(10) 0.049(3) Uani 1 d . . .
N43 N 0.0034(16) 0.0638(3) 0.1622(15) 0.050(3) Uani 1 d . . .
O44 O 0.0019(16) 0.0351(2) 0.1329(12) 0.073(4) Uani 1 d . . .
O51 O -0.2545(11) 0.1418(2) 0.0285(11) 0.049(3) Uani 1 d . . .
O52 O -0.1468(11) 0.1867(2) 0.0965(10) 0.049(3) Uani 1 d . . .
N53 N -0.2586(13) 0.1720(3) 0.0193(11) 0.044(3) Uani 1 d . . .
O54 O -0.3641(13) 0.1866(3) -0.0603(12) 0.072(4) Uani 1 d . . .
O61 O 0.1653(11) 0.1875(2) 0.2194(10) 0.043(2) Uani 1 d . . .
O62 O 0.0850(10) 0.1880(2) 0.3785(9) 0.040(2) Uani 1 d . . .
N63 N 0.1504(12) 0.2018(3) 0.3156(12) 0.041(3) Uani 1 d . . .
O64 O 0.2034(12) 0.2288(2) 0.3550(11) 0.056(3) Uani 1 d . . .
N11 N -0.0055(12) 0.3002(3) -0.1244(11) 0.037(3) Uani 1 d . . .
H11 H -0.0323 0.3047 -0.2100 0.044 Uiso 1 calc R . .
C12 C 0.0174(19) 0.3245(4) -0.0365(17) 0.054(4) Uani 1 d . . .
H12 H 0.0038 0.3454 -0.0682 0.064 Uiso 1 calc R . .
C13 C 0.0611(17) 0.3181(3) 0.1013(18) 0.053(4) Uani 1 d . . .
H13 H 0.0776 0.3345 0.1645 0.063 Uiso 1 calc R . .
C14 C 0.0799(17) 0.2867(4) 0.1432(14) 0.045(4) Uani 1 d . . .
H14 H 0.1079 0.2822 0.2360 0.054 Uiso 1 calc R . .
C15 C 0.0589(16) 0.2616(3) 0.0534(13) 0.040(3) Uani 1 d . . .
H15 H 0.0760 0.2407 0.0850 0.048 Uiso 1 calc R . .
C16 C 0.0110(15) 0.2687(3) -0.0867(15) 0.037(3) Uani 1 d . . .
N21 N -0.0635(12) 0.2576(2) -0.3257(10) 0.0300(16) Uani 1 d U . .
C23 C -0.0224(14) 0.2126(3) -0.1790(13) 0.0311(17) Uani 1 d U . .
H23 H 0.0031 0.2044 -0.0912 0.037 Uiso 1 calc R . .
C22 C -0.0246(14) 0.2452(3) -0.1999(12) 0.0301(16) Uani 1 d U . .
C24 C -0.0591(18) 0.1925(3) -0.2916(17) 0.053(4) Uani 1 d . . .
H24 H -0.0579 0.1705 -0.2789 0.063 Uiso 1 calc R . .
C25 C -0.0977(17) 0.2047(3) -0.4229(16) 0.045(4) Uani 1 d . . .
H25 H -0.1210 0.1915 -0.4991 0.054 Uiso 1 calc R . .
C26 C -0.0997(14) 0.2380(3) -0.4347(12) 0.030(3) Uani 1 d . . .
C33 C -0.1866(17) 0.2377(4) -0.6947(16) 0.048(4) Uani 1 d . . .
H33 H -0.1853 0.2155 -0.6972 0.04(4) Uiso 1 calc R . .
C34 C -0.2323(14) 0.2553(4) -0.8174(15) 0.048(4) Uani 1 d . . .
H34 H -0.2642 0.2449 -0.9020 0.058 Uiso 1 calc R . .
N31 N -0.1409(13) 0.2861(3) -0.5688(12) 0.040(3) Uani 1 d . . .
H31 H -0.1122 0.2959 -0.4911 0.048 Uiso 1 calc R . .
C36 C -0.1812(16) 0.3035(4) -0.6840(15) 0.049(4) Uani 1 d . . .
H36 H -0.1767 0.3257 -0.6781 0.059 Uiso 1 calc R . .
C35 C -0.2290(16) 0.2891(4) -0.8107(14) 0.047(4) Uani 1 d . . .
H35 H -0.2587 0.3012 -0.8906 0.056 Uiso 1 calc R . .
C32 C -0.1432(13) 0.2535(3) -0.5693(13) 0.033(3) Uani 1 d . . .
N41 N 0.4673(15) 0.0529(3) 0.5450(12) 0.048(3) Uani 1 d . . .
H41 H 0.4065 0.0427 0.4745 0.057 Uiso 1 calc R . .
C42 C 0.5546(18) 0.0739(4) 0.5268(16) 0.051(4) Uani 1 d . . .
H42 H 0.5489 0.0770 0.4389 0.061 Uiso 1 calc R . .
C43 C 0.6540(19) 0.0913(4) 0.6374(17) 0.053(4) Uani 1 d . . .
H43 H 0.7147 0.1059 0.6247 0.064 Uiso 1 calc R . .
C44 C 0.6596(19) 0.0861(4) 0.7672(16) 0.051(4) Uani 1 d . . .
H44 H 0.7230 0.0979 0.8418 0.062 Uiso 1 calc R . .
C45 C 0.5729(19) 0.0637(4) 0.7874(16) 0.053(4) Uani 1 d . . .
H45 H 0.5810 0.0596 0.8756 0.064 Uiso 1 calc R . .
C46 C 0.4713(17) 0.0469(3) 0.6718(15) 0.046(4) Uani 1 d . . .
N51 N 0.2922(13) 0.0071(3) 0.5616(12) 0.040(3) Uani 1 d . . .
C52 C 0.3705(19) 0.0222(4) 0.6775(16) 0.049(4) Uani 1 d . . .
C53 C 0.359(2) 0.0160(4) 0.7994(18) 0.059(5) Uani 1 d . . .
H53 H 0.4144 0.0273 0.8792 0.071 Uiso 1 calc R . .
C54 C 0.265(2) -0.0071(4) 0.8010(14) 0.060(5) Uani 1 d . . .
H54 H 0.2574 -0.0118 0.8820 0.072 Uiso 1 calc R . .
C55 C 0.184(2) -0.0228(4) 0.6821(17) 0.058(4) Uani 1 d . . .
H55 H 0.1177 -0.0381 0.6794 0.069 Uiso 1 calc R . .
C56 C 0.2022(15) -0.0155(3) 0.5638(16) 0.041(3) Uani 1 d . . .
C62 C 0.1151(18) -0.0320(3) 0.4326(15) 0.045(4) Uani 1 d . . .
N61 N 0.1322(14) -0.0224(2) 0.3204(11) 0.040(3) Uani 1 d . . .
H61 H 0.1938 -0.0076 0.3316 0.048 Uiso 1 calc R . .
C66 C 0.0198(19) -0.0564(4) 0.4165(15) 0.051(4) Uani 1 d . . .
H66 H 0.0067 -0.0639 0.4917 0.061 Uiso 1 calc R . .
C65 C -0.0561(19) -0.0697(4) 0.2871(14) 0.052(4) Uani 1 d . . .
H65 H -0.1188 -0.0865 0.2769 0.062 Uiso 1 calc R . .
C64 C -0.0413(18) -0.0588(3) 0.1730(14) 0.046(4) Uani 1 d . . .
H64 H -0.0958 -0.0672 0.0856 0.055 Uiso 1 calc R . .
C63 C 0.0607(18) -0.0343(3) 0.1946(17) 0.050(4) Uani 1 d . . .
H63 H 0.0770 -0.0266 0.1216 0.060 Uiso 1 calc R . .
O71 O 0.6549(12) -0.0161(3) 0.6864(10) 0.054(3) Uani 1 d . . .
O72 O 0.7176(16) -0.0101(4) 0.8998(11) 0.091(5) Uani 1 d . . .
N73 N 0.6517(18) -0.0248(4) 0.7968(12) 0.059(4) Uani 1 d . . .
O74 O 0.582(2) -0.0483(4) 0.7952(18) 0.128(7) Uani 1 d . . .
N100 N -0.0356(14) 0.3370(3) -0.3653(13) 0.050(3) Uani 1 d . . .
C101 C -0.0317(17) 0.3621(4) -0.4058(17) 0.049(4) Uani 1 d . . .
C102 C -0.017(2) 0.3941(4) -0.456(2) 0.066(5) Uani 1 d . . .
H10A H -0.11(2) 0.405(4) -0.475(19) 0.080 Uiso 1 d . . .
H10B H -0.06(2) 0.393(4) -0.551(19) 0.080 Uiso 1 d . . .
H10C H 0.056(19) 0.406(4) -0.351(19) 0.080 Uiso 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'
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
_geom_angle_publ_flag
O42 La1 O21 69.5(3) . . ?
O42 La1 O51 68.4(3) . . ?
O21 La1 O51 65.7(3) . . ?
O42 La1 O12 112.5(3) . . ?
O21 La1 O12 114.5(3) . . ?
O51 La1 O12 179.0(3) . . ?
O42 La1 O32 113.0(3) . . ?
O21 La1 O32 130.1(3) . . ?
O51 La1 O32 69.7(3) . . ?
O12 La1 O32 109.7(3) . . ?
O42 La1 O62 177.8(3) . . ?
O21 La1 O62 111.2(3) . . ?
O51 La1 O62 109.8(3) . . ?
O12 La1 O62 69.3(3) . . ?
O32 La1 O62 64.8(3) . . ?
O42 La1 O41 48.2(3) . . ?
O21 La1 O41 105.4(3) . . ?
O51 La1 O41 112.0(3) . . ?
O12 La1 O41 68.9(3) . . ?
O32 La1 O41 111.2(3) . . ?
O62 La1 O41 132.8(3) . . ?
O42 La1 O22 68.4(3) . . ?
O21 La1 O22 47.7(3) . . ?
O51 La1 O22 109.2(3) . . ?
O12 La1 O22 71.4(3) . . ?
O32 La1 O22 177.2(3) . . ?
O62 La1 O22 113.7(3) . . ?
O41 La1 O22 71.6(3) . . ?
O42 La1 O11 112.5(3) . . ?
O21 La1 O11 162.2(3) . . ?
O51 La1 O11 132.0(3) . . ?
O12 La1 O11 47.8(3) . . ?
O32 La1 O11 66.5(3) . . ?
O62 La1 O11 67.6(3) . . ?
O41 La1 O11 68.4(3) . . ?
O22 La1 O11 115.4(3) . . ?
O42 La1 O31 69.8(3) . . ?
O21 La1 O31 127.9(3) . . ?
O51 La1 O31 69.9(3) . . ?
O12 La1 O31 110.3(3) . . ?
O32 La1 O31 47.7(3) . . ?
O62 La1 O31 108.4(3) . . ?
O41 La1 O31 67.7(3) . . ?
O22 La1 O31 134.6(3) . . ?
O11 La1 O31 66.5(3) . . ?
O42 La1 O52 111.9(3) . . ?
O21 La1 O52 65.9(3) . . ?
O51 La1 O52 47.5(3) . . ?
O12 La1 O52 131.7(3) . . ?
O32 La1 O52 67.9(3) . . ?
O62 La1 O52 66.8(3) . . ?
O41 La1 O52 159.2(3) . . ?
O22 La1 O52 109.4(3) . . ?
O11 La1 O52 125.4(3) . . ?
O31 La1 O52 101.9(3) . . ?
O42 La1 O61 133.4(3) . . ?
O21 La1 O61 67.7(3) . . ?
O51 La1 O61 108.4(3) . . ?
O12 La1 O61 71.0(3) . . ?
O32 La1 O61 108.2(3) . . ?
O62 La1 O61 48.2(3) . . ?
O41 La1 O61 130.9(3) . . ?
O22 La1 O61 69.6(3) . . ?
O11 La1 O61 103.1(3) . . ?
O31 La1 O61 155.6(3) . . ?
O52 La1 O61 65.1(3) . . ?
N13 O11 La1 97.6(9) . . ?
N13 O12 La1 98.1(8) . . ?
O14 N13 O11 122.5(15) . . ?
O14 N13 O12 121.3(14) . . ?
O11 N13 O12 116.2(13) . . ?
N23 O21 La1 99.0(8) . . ?
N23 O22 La1 97.5(8) . . ?
O24 N23 O21 122.6(13) . . ?
O24 N23 O22 121.6(12) . . ?
O21 N23 O22 115.8(11) . . ?
N33 O31 La1 98.1(8) . . ?
N33 O32 La1 98.4(8) . . ?
O34 N33 O31 124.1(14) . . ?
O34 N33 O32 120.9(14) . . ?
O31 N33 O32 115.0(13) . . ?
N43 O41 La1 96.6(8) . . ?
N43 O42 La1 98.0(8) . . ?
O44 N43 O41 122.0(13) . . ?
O44 N43 O42 120.9(14) . . ?
O41 N43 O42 117.1(11) . . ?
N53 O51 La1 98.9(8) . . ?
N53 O52 La1 97.2(7) . . ?
O54 N53 O52 120.5(13) . . ?
O54 N53 O51 123.1(14) . . ?
O52 N53 O51 116.4(10) . . ?
N63 O61 La1 94.2(7) . . ?
N63 O62 La1 97.6(7) . . ?
O64 N63 O61 121.1(13) . . ?
O64 N63 O62 118.9(12) . . ?
O61 N63 O62 119.9(11) . . ?
C12 N11 C16 124.2(12) . . ?
N11 C12 C13 119.2(14) . . ?
C14 C13 C12 118.2(15) . . ?
C15 C14 C13 122.8(14) . . ?
C14 C15 C16 117.9(13) . . ?
N11 C16 C15 117.6(12) . . ?
N11 C16 C22 116.2(12) . . ?
C15 C16 C22 126.2(12) . . ?
C22 N21 C26 119.7(11) . . ?
C22 C23 C24 118.7(12) . . ?
N21 C22 C23 121.5(11) . . ?
N21 C22 C16 115.7(11) . . ?
C23 C22 C16 122.7(11) . . ?
C23 C24 C25 120.8(13) . . ?
C24 C25 C26 116.5(13) . . ?
N21 C26 C25 122.8(11) . . ?
N21 C26 C32 116.1(11) . . ?
C25 C26 C32 121.1(12) . . ?
C32 C33 C34 119.9(14) . . ?
C33 C34 C35 119.0(14) . . ?
C36 N31 C32 122.9(13) . . ?
N31 C36 C35 120.9(14) . . ?
C36 C35 C34 118.8(13) . . ?
N31 C32 C33 118.5(12) . . ?
N31 C32 C26 116.3(11) . . ?
C33 C32 C26 125.2(13) . . ?
C42 N41 C46 122.5(13) . . ?
N41 C42 C43 121.0(14) . . ?
C44 C43 C42 118.0(15) . . ?
C45 C44 C43 121.2(15) . . ?
C44 C45 C46 119.0(14) . . ?
N41 C46 C45 118.2(14) . . ?
N41 C46 C52 116.7(13) . . ?
C45 C46 C52 125.0(14) . . ?
C52 N51 C56 118.2(13) . . ?
N51 C52 C53 122.1(15) . . ?
N51 C52 C46 116.7(13) . . ?
C53 C52 C46 121.1(15) . . ?
C54 C53 C52 119.5(16) . . ?
C55 C54 C53 118.8(14) . . ?
C54 C55 C56 118.5(15) . . ?
N51 C56 C55 122.8(15) . . ?
N51 C56 C62 117.2(13) . . ?
C55 C56 C62 119.9(14) . . ?
N61 C62 C66 118.1(14) . . ?
N61 C62 C56 116.7(13) . . ?
C66 C62 C56 125.1(14) . . ?
C63 N61 C62 124.5(13) . . ?
C62 C66 C65 119.3(14) . . ?
C64 C65 C66 121.8(15) . . ?
C65 C64 C63 117.1(14) . . ?
N61 C63 C64 119.1(14) . . ?
O72 N73 O74 122.0(14) . . ?
O72 N73 O71 119.2(15) . . ?
O74 N73 O71 118.8(15) . . ?
N100 C101 C102 176.3(18) . . ?
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 O42 2.624(10) . ?
La1 O21 2.646(11) . ?
La1 O51 2.645(10) . ?
La1 O12 2.653(10) . ?
La1 O32 2.658(10) . ?
La1 O62 2.659(9) . ?
La1 O41 2.660(10) . ?
La1 O22 2.667(10) . ?
La1 O11 2.672(11) . ?
La1 O31 2.678(11) . ?
La1 O52 2.685(10) . ?
La1 O61 2.742(10) . ?
O11 N13 1.262(16) . ?
O12 N13 1.280(16) . ?
N13 O14 1.218(16) . ?
O21 N23 1.261(15) . ?
O22 N23 1.277(15) . ?
N23 O24 1.220(14) . ?
O31 N33 1.267(16) . ?
O32 N33 1.290(15) . ?
O34 N33 1.216(16) . ?
O41 N43 1.258(16) . ?
O42 N43 1.271(15) . ?
N43 O44 1.239(14) . ?
O51 N53 1.267(15) . ?
O52 N53 1.257(15) . ?
N53 O54 1.224(14) . ?
O61 N63 1.262(15) . ?
O62 N63 1.285(14) . ?
N63 O64 1.248(14) . ?
N11 C12 1.338(18) . ?
N11 C16 1.370(16) . ?
C12 C13 1.38(2) . ?
C13 C14 1.38(2) . ?
C14 C15 1.379(19) . ?
C15 C16 1.399(18) . ?
C16 C22 1.481(17) . ?
N21 C22 1.336(15) . ?
N21 C26 1.344(15) . ?
C23 C22 1.383(17) . ?
C23 C24 1.387(19) . ?
C24 C25 1.39(2) . ?
C25 C26 1.400(18) . ?
C26 C32 1.469(17) . ?
C33 C32 1.392(19) . ?
C33 C34 1.40(2) . ?
C34 C35 1.42(2) . ?
N31 C36 1.338(17) . ?
N31 C32 1.365(16) . ?
C36 C35 1.37(2) . ?
N41 C42 1.337(19) . ?
N41 C46 1.370(18) . ?
C42 C43 1.39(2) . ?
C43 C44 1.39(2) . ?
C44 C45 1.38(2) . ?
C45 C46 1.42(2) . ?
C46 C52 1.49(2) . ?
N51 C52 1.318(18) . ?
N51 C56 1.337(18) . ?
C52 C53 1.39(2) . ?
C53 C54 1.38(2) . ?
C54 C55 1.36(2) . ?
C55 C56 1.40(2) . ?
C56 C62 1.48(2) . ?
C62 N61 1.356(18) . ?
C62 C66 1.38(2) . ?
N61 C63 1.325(18) . ?
C66 C65 1.38(2) . ?
C65 C64 1.380(18) . ?
C64 C63 1.42(2) . ?
O71 N73 1.257(14) . ?
O72 N73 1.192(17) . ?
N73 O74 1.218(19) . ?
N100 C101 1.144(19) . ?
C101 C102 1.48(2) . ?
