#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/22/4322212.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_4322212
loop_
_publ_author_name
'Bert D. Alleyne'
'Leonard St. Bernard'
'Hema Jaggernauth'
'Lincoln A. Hall'
'Ian Baxter'
'Andrew J. P. White'
'David J. Williams'
_publ_section_title
;
 Lanthanide Complexes of 3-Diphenylamino-4-hydroxycyclobut-3-ene-1,2-dione
 (Diphenylaminosquarate)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3774
_journal_page_last               3778
_journal_paper_doi               10.1021/ic990200f
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C48 H52 La N3 O20'
_chemical_formula_weight         1129.84
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                95.145(13)
_cell_angle_beta                 97.282(10)
_cell_angle_gamma                92.32(2)
_cell_formula_units_Z            2
_cell_length_a                   9.2791(13)
_cell_length_b                   13.371(3)
_cell_length_c                   20.137(3)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      19.89
_cell_measurement_theta_min      2.23
_cell_volume                     2464.9(8)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      203(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0623
_diffrn_reflns_av_sigmaI/netI    0.1059
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            7841
_diffrn_reflns_theta_max         59.99
_diffrn_reflns_theta_min         2.22
_diffrn_standards_decay_%        34.78
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    7.404
_exptl_absorpt_correction_T_max  0.147
_exptl_absorpt_correction_T_min  0.066
_exptl_absorpt_correction_type   Semi-empirical
_exptl_crystal_colour            'Pale blue/green'
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_description       needles
_exptl_crystal_F_000             1156
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.270
_refine_diff_density_min         -2.262
_refine_diff_density_rms         0.153
_refine_ls_extinction_coef       0.0014(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.063
_refine_ls_goodness_of_fit_obs   1.082
_refine_ls_matrix_type           full
_refine_ls_number_parameters     590
_refine_ls_number_reflns         7309
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_restrained_S_obs      1.082
_refine_ls_R_factor_all          0.1091
_refine_ls_R_factor_obs          0.0819
_refine_ls_shift/esd_max         0.009
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1116P)²+9.2708P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2248
_refine_ls_wR_factor_obs         0.1982
_reflns_number_observed          5633
_reflns_number_total             7316
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic990200f_1.cif
_cod_data_source_block           LH9703
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1116P)^2^+9.2708P] 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^)+(0.1116P)^2^+9.2708P] 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        2464.8(8)
_cod_original_formula_sum        'C48 H52 N3 O20 La'
_cod_database_code               4322212
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
La La 0.78286(6) -0.18612(5) -0.02295(3) 0.0361(3) Uani 1 d . .
O1 O 0.6421(7) -0.2453(6) 0.0638(4) 0.043(2) Uani 1 d . .
C1 C 0.5225(11) -0.2415(9) 0.0847(5) 0.042(3) Uani 1 d . .
N2 N 0.5222(9) -0.3052(8) 0.2008(5) 0.045(2) Uani 1 d . .
C2 C 0.4640(11) -0.2671(8) 0.1437(6) 0.040(2) Uani 1 d . .
O3 O 0.2020(8) -0.2343(8) 0.1417(4) 0.057(2) Uani 1 d . .
C3 C 0.3179(12) -0.2362(9) 0.1196(6) 0.044(3) Uani 1 d . .
O4 O 0.3239(8) -0.1758(7) 0.0054(4) 0.054(2) Uani 1 d . .
C4 C 0.3774(11) -0.2096(9) 0.0588(5) 0.038(2) Uani 1 d . .
C5 C 0.6784(5) -0.3020(5) 0.2162(4) 0.040(3) Uani 1 d G .
C6 C 0.7472(7) -0.3895(5) 0.2303(5) 0.068(4) Uani 1 d G .
H6A H 0.6918(10) -0.4497(6) 0.2310(7) 0.081 Uiso 1 calc R .
C7 C 0.8981(8) -0.3880(5) 0.2432(5) 0.085(6) Uani 1 d G .
H7A H 0.9446(10) -0.4472(6) 0.2527(8) 0.102 Uiso 1 calc R .
C8 C 0.9801(5) -0.2990(6) 0.2421(5) 0.055(3) Uani 1 d G .
H8A H 1.0821(5) -0.2980(8) 0.2509(7) 0.067 Uiso 1 calc R .
C9 C 0.9112(6) -0.2114(5) 0.2281(4) 0.047(3) Uani 1 d G .
H9A H 0.9666(9) -0.1512(6) 0.2273(6) 0.056 Uiso 1 calc R .
C10 C 0.7603(7) -0.2129(4) 0.2151(4) 0.045(3) Uani 1 d G .
H10A H 0.7138(9) -0.1537(5) 0.2056(6) 0.053 Uiso 1 calc R .
C11 C 0.4376(7) -0.3592(5) 0.2400(3) 0.039(2) Uani 1 d G .
C12 C 0.4636(7) -0.3450(5) 0.3098(3) 0.048(3) Uani 1 d G .
H12A H 0.5385(10) -0.2993(7) 0.3311(4) 0.057 Uiso 1 calc R .
C13 C 0.3787(9) -0.3984(6) 0.3481(3) 0.055(3) Uani 1 d G .
H13A H 0.3963(12) -0.3888(9) 0.3953(3) 0.066 Uiso 1 calc R .
C14 C 0.2679(8) -0.4660(6) 0.3166(4) 0.057(4) Uani 1 d G .
H14A H 0.2106(11) -0.5021(8) 0.3425(5) 0.069 Uiso 1 calc R .
C15 C 0.2419(7) -0.4801(5) 0.2468(4) 0.053(3) Uani 1 d G .
H15A H 0.1670(9) -0.5258(7) 0.2255(5) 0.063 Uiso 1 calc R .
C16 C 0.3268(7) -0.4267(6) 0.2085(3) 0.047(3) Uani 1 d G .
H16A H 0.3092(11) -0.4363(8) 0.1613(3) 0.057 Uiso 1 calc R .
O20 O 0.7637(7) -0.0289(6) -0.0881(3) 0.043(2) Uani 1 d . .
C20 C 0.7014(11) -0.0190(9) -0.1468(5) 0.037(2) Uani 1 d . .
O21 O 0.4293(7) 0.0018(6) -0.1549(3) 0.043(2) Uani 1 d . .
C21 C 0.5493(11) -0.0045(9) -0.1765(5) 0.036(2) Uani 1 d . .
N22 N 0.5386(9) 0.0122(7) -0.3030(4) 0.036(2) Uani 1 d . .
C22 C 0.6018(10) 0.0008(8) -0.2403(5) 0.032(2) Uani 1 d . .
O23 O 0.8675(7) -0.0190(7) -0.2355(4) 0.045(2) Uani 1 d . .
C23 C 0.7511(10) -0.0139(8) -0.2123(5) 0.034(2) Uani 1 d . .
C25 C 0.6236(7) 0.0419(5) -0.3520(3) 0.037(2) Uani 1 d G .
C26 C 0.6064(7) -0.0111(5) -0.4153(3) 0.045(3) Uani 1 d G .
H26A H 0.5399(10) -0.0670(6) -0.4250(4) 0.054 Uiso 1 calc R .
C27 C 0.6876(8) 0.0185(6) -0.4643(2) 0.049(3) Uani 1 d G .
H27A H 0.6760(11) -0.0174(8) -0.5071(3) 0.058 Uiso 1 calc R .
C28 C 0.7860(7) 0.1011(6) -0.4500(3) 0.053(3) Uani 1 d G .
H28A H 0.8409(10) 0.1211(8) -0.4831(4) 0.064 Uiso 1 calc R .
C29 C 0.8032(7) 0.1542(5) -0.3866(4) 0.052(3) Uani 1 d G .
H29A H 0.8698(10) 0.2100(6) -0.3769(5) 0.062 Uiso 1 calc R .
C30 C 0.7220(7) 0.1246(5) -0.3376(3) 0.041(2) Uani 1 d G .
H30A H 0.7337(10) 0.1604(7) -0.2948(3) 0.049 Uiso 1 calc R .
C31 C 0.3845(5) -0.0008(5) -0.3214(3) 0.035(2) Uani 1 d G .
C32 C 0.3113(6) 0.0704(4) -0.3569(3) 0.037(2) Uani 1 d G .
H32A H 0.3630(8) 0.1269(6) -0.3684(5) 0.045 Uiso 1 calc R .
C33 C 0.1617(6) 0.0582(5) -0.3755(3) 0.041(3) Uani 1 d G .
H33A H 0.1123(8) 0.1064(6) -0.3995(5) 0.050 Uiso 1 calc R .
C34 C 0.0853(5) -0.0253(6) -0.3585(4) 0.050(3) Uani 1 d G .
H34A H -0.0158(5) -0.0336(8) -0.3710(5) 0.059 Uiso 1 calc R .
C35 C 0.1585(7) -0.0966(5) -0.3230(4) 0.042(2) Uani 1 d G .
H35A H 0.1069(9) -0.1531(6) -0.3115(5) 0.051 Uiso 1 calc R .
C36 C 0.3081(7) -0.0843(5) -0.3044(3) 0.041(2) Uani 1 d G .
H36A H 0.3576(9) -0.1325(6) -0.2804(5) 0.049 Uiso 1 calc R .
O40 O 0.8074(8) -0.2316(7) -0.1454(3) 0.049(2) Uani 1 d . .
C40 C 0.7486(12) -0.2542(9) -0.2041(5) 0.041(3) Uani 1 d . .
O41 O 0.9189(8) -0.2962(6) -0.2885(4) 0.046(2) Uani 1 d . .
C41 C 0.8004(12) -0.2815(8) -0.2698(5) 0.037(2) Uani 1 d . .
N42 N 0.5879(10) -0.3109(7) -0.3652(4) 0.042(2) Uani 1 d . .
C42 C 0.6481(11) -0.2884(8) -0.3004(5) 0.035(2) Uani 1 d . .
O43 O 0.4758(8) -0.2528(7) -0.2168(4) 0.046(2) Uani 1 d . .
C43 C 0.5968(11) -0.2617(8) -0.2371(5) 0.035(2) Uani 1 d . .
C44 C 0.6727(7) -0.3098(5) -0.4183(3) 0.034(2) Uani 1 d G .
C45 C 0.6506(7) -0.3866(5) -0.4704(3) 0.045(3) Uani 1 d G .
H45A H 0.5843(10) -0.4410(6) -0.4684(5) 0.054 Uiso 1 calc R .
C46 C 0.7263(9) -0.3829(5) -0.5255(3) 0.060(4) Uani 1 d G .
H46A H 0.7114(13) -0.4349(7) -0.5607(4) 0.072 Uiso 1 calc R .
C47 C 0.8243(8) -0.3025(6) -0.5285(3) 0.055(3) Uani 1 d G .
H47A H 0.8755(11) -0.3001(9) -0.5657(4) 0.066 Uiso 1 calc R .
C48 C 0.8464(7) -0.2257(5) -0.4764(4) 0.050(3) Uani 1 d G .
H48A H 0.9126(10) -0.1713(7) -0.4784(5) 0.060 Uiso 1 calc R .
C49 C 0.7706(8) -0.2294(5) -0.4213(3) 0.046(3) Uani 1 d G .
H49A H 0.7856(12) -0.1775(6) -0.3861(4) 0.056 Uiso 1 calc R .
C50 C 0.4335(5) -0.3352(6) -0.3804(4) 0.044(3) Uani 1 d G .
C51 C 0.3562(7) -0.3021(6) -0.4373(3) 0.053(3) Uani 1 d G .
H51A H 0.4049(10) -0.2656(9) -0.4663(5) 0.064 Uiso 1 calc R .
C52 C 0.2069(7) -0.3228(7) -0.4513(4) 0.058(3) Uani 1 d G .
H52A H 0.1546(10) -0.3005(10) -0.4898(5) 0.069 Uiso 1 calc R .
C53 C 0.1348(5) -0.3767(7) -0.4084(4) 0.062(4) Uani 1 d G .
H53A H 0.0339(6) -0.3908(10) -0.4178(6) 0.074 Uiso 1 calc R .
C54 C 0.2121(7) -0.4098(6) -0.3514(4) 0.056(3) Uani 1 d G .
H54A H 0.1634(10) -0.4463(9) -0.3224(5) 0.067 Uiso 1 calc R .
C55 C 0.3614(7) -0.3891(6) -0.3374(3) 0.045(3) Uani 1 d G .
H55A H 0.4137(9) -0.4114(9) -0.2989(4) 0.055 Uiso 1 calc R .
O60 O 0.9425(11) -0.2840(8) 0.0634(5) 0.069(3) Uani 1 d . .
O61 O 1.0422(9) -0.1891(9) -0.0530(4) 0.067(3) Uani 1 d . .
O62 O 0.7422(12) -0.3763(8) -0.0516(5) 0.070(3) Uani 1 d . .
O63 O 0.9473(8) -0.0651(7) 0.0579(4) 0.053(2) Uani 1 d . .
O64 O 0.5262(7) -0.2094(7) -0.0829(4) 0.049(2) Uani 1 d . .
O65 O 0.6425(8) -0.0422(6) 0.0299(3) 0.041(2) Uani 1 d . .
O66 O 1.1228(9) -0.0609(7) -0.1596(4) 0.054(2) Uani 1 d . .
O67 O 0.4549(29) -0.4841(21) -0.0677(14) 0.211(11) Uani 1 d . .
O68 O 1.1747(16) -0.3255(15) -0.2045(8) 0.074(4) Uani 0.65 d P 1
O68' O 1.1250(37) -0.2668(26) -0.1774(17) 0.076(8) Uiso 0.35 d P 2
O69 O 0.9621(25) -0.5083(16) -0.0702(14) 0.145(9) Uani 0.80 d P 1
O69' O 0.8611(127) -0.5489(87) -0.0225(58) 0.164(38) Uiso 0.20 d P 2
O70 O 1.1920(35) -0.3884(24) -0.0901(14) 0.145(10) Uani 0.65 d P 1
O70' O 1.0533(90) -0.4002(59) -0.0956(37) 0.185(26) Uiso 0.35 d P 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -1.4094 9.0376 '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
O1 La O63 94.6(3) . . ?
O1 La O64 76.6(2) . . ?
O63 La O64 141.9(3) . . ?
O1 La O40 138.5(3) . . ?
O63 La O40 126.3(3) . . ?
O64 La O40 74.3(2) . . ?
O1 La O61 138.9(3) . . ?
O63 La O61 70.1(3) . . ?
O64 La O61 138.1(3) . . ?
O40 La O61 63.8(3) . . ?
O1 La O62 74.4(3) . . ?
O63 La O62 138.4(3) . . ?
O64 La O62 75.5(3) . . ?
O40 La O62 70.1(3) . . ?
O61 La O62 91.8(4) . . ?
O1 La O20 131.4(2) . . ?
O63 La O20 80.7(3) . . ?
O64 La O20 78.3(3) . . ?
O40 La O20 69.6(3) . . ?
O61 La O20 85.0(3) . . ?
O62 La O20 136.4(3) . . ?
O1 La O65 68.6(3) . . ?
O63 La O65 67.8(3) . . ?
O64 La O65 74.5(3) . . ?
O40 La O65 128.7(2) . . ?
O61 La O65 131.2(3) . . ?
O62 La O65 136.6(3) . . ?
O20 La O65 64.9(2) . . ?
O1 La O60 68.2(3) . . ?
O63 La O60 69.9(3) . . ?
O64 La O60 135.0(3) . . ?
O40 La O60 115.9(3) . . ?
O61 La O60 70.7(3) . . ?
O62 La O60 68.8(3) . . ?
O20 La O60 146.6(3) . . ?
O65 La O60 115.0(3) . . ?
C1 O1 La 143.1(7) . . ?
O1 C1 C2 136.1(10) . . ?
O1 C1 C4 135.5(10) . . ?
C2 C1 C4 88.4(8) . . ?
C2 N2 C11 122.3(8) . . ?
C2 N2 C5 118.2(8) . . ?
C11 N2 C5 118.9(7) . . ?
N2 C2 C1 133.3(9) . . ?
N2 C2 C3 133.5(10) . . ?
C1 C2 C3 93.3(9) . . ?
N2 C2 C4 179.7(10) . . ?
C1 C2 C4 46.8(6) . . ?
C3 C2 C4 46.5(6) . . ?
O3 C3 C4 137.8(10) . . ?
O3 C3 C2 135.2(10) . . ?
C4 C3 C2 87.0(8) . . ?
O4 C4 C3 134.0(9) . . ?
O4 C4 C1 134.7(10) . . ?
C3 C4 C1 91.3(8) . . ?
O4 C4 C2 178.7(10) . . ?
C3 C4 C2 46.5(6) . . ?
C1 C4 C2 44.9(6) . . ?
C6 C5 C10 120.0 . . ?
C6 C5 N2 119.5(6) . . ?
C10 C5 N2 120.5(6) . . ?
C7 C6 C5 120.0 . . ?
C6 C7 C8 120.0 . . ?
C7 C8 C9 120.0 . . ?
C10 C9 C8 120.0 . . ?
C9 C10 C5 120.0 . . ?
C12 C11 C16 120.0 . . ?
C12 C11 N2 120.4(6) . . ?
C16 C11 N2 119.6(6) . . ?
C11 C12 C13 120.0 . . ?
C12 C13 C14 120.0 . . ?
C15 C14 C13 120.0 . . ?
C14 C15 C16 120.0 . . ?
C15 C16 C11 120.0 . . ?
C20 O20 La 129.9(7) . . ?
O20 C20 C23 134.5(9) . . ?
O20 C20 C21 134.9(9) . . ?
C23 C20 C21 90.6(8) . . ?
O20 C20 C22 178.5(10) . . ?
C23 C20 C22 45.7(5) . . ?
C21 C20 C22 44.9(5) . . ?
O21 C21 C22 136.3(9) . . ?
O21 C21 C20 135.6(9) . . ?
C22 C21 C20 88.1(8) . . ?
C22 N22 C25 120.2(8) . . ?
C22 N22 C31 121.8(7) . . ?
C25 N22 C31 117.9(7) . . ?
N22 C22 C21 134.3(9) . . ?
N22 C22 C23 132.8(9) . . ?
C21 C22 C23 92.8(8) . . ?
N22 C22 C20 178.3(9) . . ?
C21 C22 C20 47.0(5) . . ?
C23 C22 C20 45.8(5) . . ?
O23 C23 C22 134.7(9) . . ?
O23 C23 C20 136.8(9) . . ?
C22 C23 C20 88.5(8) . . ?
C26 C25 C30 120.0 . . ?
C26 C25 N22 119.4(6) . . ?
C30 C25 N22 120.5(6) . . ?
C25 C26 C27 120.0 . . ?
C28 C27 C26 120.0 . . ?
C27 C28 C29 120.0 . . ?
C30 C29 C28 120.0 . . ?
C29 C30 C25 120.0 . . ?
C32 C31 C36 120.0 . . ?
C32 C31 N22 119.5(5) . . ?
C36 C31 N22 120.5(5) . . ?
C33 C32 C31 120.0 . . ?
C32 C33 C34 120.0 . . ?
C33 C34 C35 120.0 . . ?
C34 C35 C36 120.0 . . ?
C35 C36 C31 120.0 . . ?
C40 O40 La 149.1(7) . . ?
O40 C40 C43 134.2(10) . . ?
O40 C40 C41 135.5(10) . . ?
C43 C40 C41 90.2(8) . . ?
O41 C41 C42 136.9(9) . . ?
O41 C41 C40 135.2(10) . . ?
C42 C41 C40 87.9(8) . . ?
C42 N42 C44 121.2(9) . . ?
C42 N42 C50 119.6(8) . . ?
C44 N42 C50 119.2(7) . . ?
N42 C42 C43 136.6(10) . . ?
N42 C42 C41 130.8(10) . . ?
C43 C42 C41 92.6(8) . . ?
O43 C43 C42 136.2(10) . . ?
O43 C43 C40 134.4(9) . . ?
C42 C43 C40 89.3(8) . . ?
C45 C44 C49 120.0 . . ?
C45 C44 N42 119.3(6) . . ?
C49 C44 N42 120.5(6) . . ?
C44 C45 C46 120.0 . . ?
C45 C46 C47 120.0 . . ?
C48 C47 C46 120.0 . . ?
C49 C48 C47 120.0 . . ?
C48 C49 C44 120.0 . . ?
C51 C50 C55 120.0 . . ?
C51 C50 N42 119.6(6) . . ?
C55 C50 N42 120.3(6) . . ?
C50 C51 C52 120.0 . . ?
C51 C52 C53 120.0 . . ?
C54 C53 C52 120.0 . . ?
C53 C54 C55 120.0 . . ?
C54 C55 C50 120.0 . . ?
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
La O1 2.475(7) . ?
La O63 2.510(8) . ?
La O64 2.524(7) . ?
La O40 2.527(7) . ?
La O61 2.556(8) . ?
La O62 2.559(10) . ?
La O20 2.577(8) . ?
La O65 2.592(7) . ?
La O60 2.616(8) . ?
O1 C1 1.237(13) . ?
C1 C2 1.43(2) . ?
C1 C4 1.476(14) . ?
N2 C2 1.358(14) . ?
N2 C11 1.405(10) . ?
N2 C5 1.441(10) . ?
C2 C3 1.470(14) . ?
C2 C4 2.025(15) . ?
O3 C3 1.215(13) . ?
C3 C4 1.471(15) . ?
O4 C4 1.255(13) . ?
C5 C6 1.39 . ?
C5 C10 1.39 . ?
C6 C7 1.39 . ?
C7 C8 1.39 . ?
C8 C9 1.39 . ?
C9 C10 1.39 . ?
C11 C12 1.39 . ?
C11 C16 1.39 . ?
C12 C13 1.39 . ?
C13 C14 1.39 . ?
C14 C15 1.39 . ?
C15 C16 1.39 . ?
O20 C20 1.268(12) . ?
C20 C23 1.458(14) . ?
C20 C21 1.489(13) . ?
C20 C22 2.033(14) . ?
O21 C21 1.250(12) . ?
C21 C22 1.436(14) . ?
N22 C22 1.347(12) . ?
N22 C25 1.413(9) . ?
N22 C31 1.430(9) . ?
C22 C23 1.456(13) . ?
O23 C23 1.231(12) . ?
C25 C26 1.39 . ?
C25 C30 1.39 . ?
C26 C27 1.39 . ?
C27 C28 1.39 . ?
C28 C29 1.39 . ?
C29 C30 1.39 . ?
C31 C32 1.39 . ?
C31 C36 1.39 . ?
C32 C33 1.39 . ?
C33 C34 1.39 . ?
C34 C35 1.39 . ?
C35 C36 1.39 . ?
O40 C40 1.243(13) . ?
C40 C43 1.475(15) . ?
C40 C41 1.485(15) . ?
O41 C41 1.224(13) . ?
C41 C42 1.464(14) . ?
N42 C42 1.356(13) . ?
N42 C44 1.406(10) . ?
N42 C50 1.444(10) . ?
C42 C43 1.436(14) . ?
O43 C43 1.249(13) . ?
C44 C45 1.39 . ?
C44 C49 1.39 . ?
C45 C46 1.39 . ?
C46 C47 1.39 . ?
C47 C48 1.39 . ?
C48 C49 1.39 . ?
C50 C51 1.39 . ?
C50 C55 1.39 . ?
C51 C52 1.39 . ?
C52 C53 1.39 . ?
C53 C54 1.39 . ?
C54 C55 1.39 . ?
