#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:28:27 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179379 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/76/4327600.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_4327600
loop_
_publ_author_name
'Yann Bretonnière'
'Marinella Mazzanti'
'Jacques Pécaut'
'Frank A. Dunand'
'André E. Merbach'
_publ_section_title
;
 Solid-State and Solution Properties of the Lanthanide Complexes of a New
 Heptadentate Tripodal Ligand: A Route to Gadolinium Complexes with an
 Improved Relaxation Efficiency
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6737
_journal_page_last               6745
_journal_paper_doi               10.1021/ic010591+
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C84 H112 La4 N16 O50'
_chemical_formula_weight         2701.54
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 101.010(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.4473(16)
_cell_length_b                   15.020(3)
_cell_length_c                   23.954(2)
_cell_measurement_temperature    193(2)
_cell_volume                     5102.3(13)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      298(2)
_diffrn_measured_fraction_theta_full 0.886
_diffrn_measured_fraction_theta_max 0.886
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and 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  0.0733
_diffrn_reflns_av_sigmaI/netI    0.1431
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            32612
_diffrn_reflns_theta_full        29.31
_diffrn_reflns_theta_max         29.31
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    1.747
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.758
_exptl_crystal_F_000             2712
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.5
_refine_diff_density_max         1.937
_refine_diff_density_min         -1.264
_refine_diff_density_rms         0.211
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.961
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     703
_refine_ls_number_reflns         12377
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.961
_refine_ls_R_factor_all          0.1034
_refine_ls_R_factor_gt           0.0497
_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)+(0.0638P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1228
_refine_ls_wR_factor_ref         0.1399
_reflns_number_gt                7025
_reflns_number_total             12377
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0105912B_02.cif
_cod_data_source_block           struc2
_cod_original_cell_volume        5102.3(11)
_cod_database_code               4327600
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
La1 La 1.00388(3) 0.10535(2) 0.060446(17) 0.01783(11) Uani 1 1 d .
La2 La 0.57184(3) 0.28355(3) 0.083486(17) 0.01833(11) Uani 1 1 d .
O1 O 0.9524(3) -0.0306(3) 0.1025(2) 0.0272(11) Uani 1 1 d .
O2 O 0.9141(4) -0.1106(4) 0.1723(2) 0.0444(15) Uani 1 1 d .
O3 O 0.5526(4) 0.4082(4) 0.0083(3) 0.0541(17) Uani 1 1 d .
O4 O 0.5363(4) 0.2307(4) -0.0233(2) 0.0464(15) Uani 1 1 d .
O5 O 1.0855(3) 0.1594(3) -0.0176(2) 0.0256(11) Uani 1 1 d .
O11 O 0.8332(3) 0.1333(3) 0.0594(2) 0.0256(11) Uani 1 1 d .
O12 O 0.7071(3) 0.2196(3) 0.0487(2) 0.0266(11) Uani 1 1 d .
O21 O 1.0830(3) -0.0341(3) 0.03075(19) 0.0208(10) Uani 1 1 d .
O22 O 1.1508(3) -0.1614(3) 0.0651(2) 0.0311(12) Uani 1 1 d .
O31 O 0.3969(3) 0.2858(3) 0.0423(2) 0.0325(12) Uani 1 1 d .
O32 O 0.2551(4) 0.2320(3) 0.0043(3) 0.0453(15) Uani 1 1 d .
O41 O 0.4876(4) 0.4068(3) 0.1256(2) 0.0350(13) Uani 1 1 d .
O42 O 0.4158(4) 0.4713(3) 0.1871(2) 0.0338(13) Uani 1 1 d .
O51 O 0.6712(4) 0.4238(3) 0.1063(3) 0.0444(15) Uani 1 1 d .
O52 O 0.7697(5) 0.5140(4) 0.1633(4) 0.078(2) Uani 1 1 d .
N1 N 1.0135(4) 0.1047(4) 0.1721(2) 0.0225(13) Uani 1 1 d .
N2 N 0.9476(4) 0.2711(3) 0.0634(2) 0.0206(13) Uani 1 1 d .
N3 N 1.1805(4) 0.0606(4) 0.1144(2) 0.0208(12) Uani 1 1 d .
N4 N 1.1176(4) 0.2382(4) 0.1280(2) 0.0226(13) Uani 1 1 d .
N5 N 0.4709(4) 0.1273(4) 0.0659(3) 0.0256(14) Uani 1 1 d .
N6 N 0.5212(4) 0.2599(3) 0.1877(2) 0.0208(13) Uani 1 1 d .
N7 N 0.7290(4) 0.2843(4) 0.1698(2) 0.0240(13) Uani 1 1 d .
N8 N 0.6289(4) 0.1212(3) 0.1501(2) 0.0237(13) Uani 1 1 d .
C1 C 1.0775(5) 0.2541(4) 0.1783(3) 0.0257(16) Uani 1 1 d .
H1A H 1.0213 0.2903 0.1677 0.031 Uiso 1 1 calc R
H1B H 1.1224 0.2878 0.2055 0.031 Uiso 1 1 calc R
C2 C 1.0520(5) 0.1701(5) 0.2069(3) 0.0259(16) Uani 1 1 d .
C3 C 1.0611(5) 0.1637(6) 0.2660(3) 0.0361(19) Uani 1 1 d .
H3 H 1.0896 0.2091 0.2896 0.043 Uiso 1 1 calc R
C4 C 1.0274(6) 0.0896(5) 0.2882(3) 0.0350(19) Uani 1 1 d .
H4 H 1.0317 0.0849 0.3273 0.042 Uiso 1 1 calc R
C5 C 0.9867(5) 0.0212(5) 0.2530(3) 0.0331(19) Uani 1 1 d .
H5 H 0.9631 -0.0293 0.2678 0.040 Uiso 1 1 calc R
C6 C 0.9825(5) 0.0306(5) 0.1955(3) 0.0270(17) Uani 1 1 d .
C7 C 0.9456(5) -0.0428(5) 0.1533(3) 0.0258(16) Uani 1 1 d .
C11 C 1.1103(5) 0.3195(4) 0.0930(3) 0.0285(17) Uani 1 1 d .
H11A H 1.1444 0.3112 0.0623 0.034 Uiso 1 1 calc R
H11B H 1.1387 0.3690 0.1161 0.034 Uiso 1 1 calc R
C12 C 1.0082(5) 0.3407(5) 0.0686(3) 0.0244(16) Uani 1 1 d .
C13 C 0.9758(5) 0.4258(5) 0.0549(3) 0.0288(17) Uani 1 1 d .
H13 H 1.0184 0.4729 0.0593 0.035 Uiso 1 1 calc R
C14 C 0.8832(5) 0.4420(5) 0.0353(3) 0.0309(18) Uani 1 1 d .
H14 H 0.8621 0.4989 0.0241 0.037 Uiso 1 1 calc R
C15 C 0.8199(5) 0.3705(5) 0.0324(3) 0.0287(17) Uani 1 1 d .
H15 H 0.7554 0.3795 0.0206 0.034 Uiso 1 1 calc R
C16 C 0.8549(5) 0.2875(5) 0.0472(3) 0.0242(16) Uani 1 1 d .
C17 C 0.7926(5) 0.2084(4) 0.0512(3) 0.0216(15) Uani 1 1 d .
C21 C 1.2178(5) 0.2119(5) 0.1456(3) 0.0288(17) Uani 1 1 d .
H21A H 1.2433 0.2408 0.1814 0.035 Uiso 1 1 calc R
H21B H 1.2525 0.2340 0.1176 0.035 Uiso 1 1 calc R
C22 C 1.2350(5) 0.1137(5) 0.1524(3) 0.0252(16) Uani 1 1 d .
C23 C 1.3068(5) 0.0805(5) 0.1934(3) 0.0311(18) Uani 1 1 d .
H23 H 1.3413 0.1180 0.2206 0.037 Uiso 1 1 calc R
C24 C 1.3265(5) -0.0088(5) 0.1934(3) 0.0350(19) Uani 1 1 d .
H24 H 1.3756 -0.0326 0.2200 0.042 Uiso 1 1 calc R
C25 C 1.2732(5) -0.0628(5) 0.1536(3) 0.0280(17) Uani 1 1 d .
H25 H 1.2854 -0.1235 0.1530 0.034 Uiso 1 1 calc R
C26 C 1.2016(5) -0.0257(5) 0.1148(3) 0.0221(15) Uani 1 1 d .
C27 C 1.1418(5) -0.0799(4) 0.0673(3) 0.0209(15) Uani 1 1 d .
C31 C 0.6109(5) 0.0485(4) 0.1084(3) 0.0315(19) Uani 1 1 d .
H31A H 0.6255 -0.0080 0.1278 0.038 Uiso 1 1 calc R
H31B H 0.6519 0.0551 0.0810 0.038 Uiso 1 1 calc R
C32 C 0.5111(5) 0.0479(4) 0.0781(3) 0.0239(16) Uani 1 1 d .
C33 C 0.4599(6) -0.0298(5) 0.0617(3) 0.036(2) Uani 1 1 d .
H33 H 0.4887 -0.0848 0.0701 0.043 Uiso 1 1 calc R
C34 C 0.3701(6) -0.0264(5) 0.0342(3) 0.0326(19) Uani 1 1 d .
H34 H 0.3362 -0.0785 0.0242 0.039 Uiso 1 1 calc R
C35 C 0.3283(6) 0.0568(5) 0.0209(3) 0.0326(19) Uani 1 1 d .
H35 H 0.2666 0.0613 0.0010 0.039 Uiso 1 1 calc R
C36 C 0.3809(5) 0.1318(5) 0.0379(3) 0.0235(16) Uani 1 1 d .
C37 C 0.3399(5) 0.2233(5) 0.0268(3) 0.0295(17) Uani 1 1 d .
C41 C 0.5736(5) 0.1069(4) 0.1945(3) 0.0260(16) Uani 1 1 d .
H41A H 0.6096 0.0691 0.2236 0.031 Uiso 1 1 calc R
H41B H 0.5165 0.0750 0.1780 0.031 Uiso 1 1 calc R
C42 C 0.5468(5) 0.1895(4) 0.2220(3) 0.0211(15) Uani 1 1 d .
C43 C 0.5403(5) 0.1888(5) 0.2781(3) 0.0278(17) Uani 1 1 d .
H43 H 0.5599 0.1393 0.3005 0.033 Uiso 1 1 calc R
C44 C 0.5048(6) 0.2617(5) 0.3010(4) 0.039(2) Uani 1 1 d .
H44 H 0.5001 0.2627 0.3392 0.047 Uiso 1 1 calc R
C45 C 0.4756(5) 0.3353(5) 0.2656(3) 0.0270(17) Uani 1 1 d .
H45 H 0.4497 0.3854 0.2794 0.032 Uiso 1 1 calc R
C46 C 0.4864(5) 0.3306(4) 0.2103(3) 0.0210(15) Uani 1 1 d .
C47 C 0.4602(5) 0.4095(4) 0.1707(3) 0.0235(16) Uani 1 1 d .
C51 C 0.7312(5) 0.1241(4) 0.1759(3) 0.0288(18) Uani 1 1 d .
H51A H 0.7448 0.0787 0.2051 0.035 Uiso 1 1 calc R
H51B H 0.7677 0.1107 0.1469 0.035 Uiso 1 1 calc R
C52 C 0.7607(5) 0.2122(5) 0.2014(3) 0.0255(16) Uani 1 1 d .
C53 C 0.8227(5) 0.2185(6) 0.2546(3) 0.040(2) Uani 1 1 d .
H53 H 0.8403 0.1676 0.2761 0.048 Uiso 1 1 calc R
C54 C 0.8571(6) 0.3008(7) 0.2742(4) 0.054(3) Uani 1 1 d .
H54 H 0.8980 0.3074 0.3089 0.065 Uiso 1 1 calc R
C55 C 0.8272(6) 0.3742(6) 0.2388(4) 0.048(2) Uani 1 1 d .
H55 H 0.8498 0.4309 0.2496 0.058 Uiso 1 1 calc R
C56 C 0.7648(5) 0.3628(5) 0.1886(3) 0.0336(19) Uani 1 1 d .
C57 C 0.7324(6) 0.4408(6) 0.1495(4) 0.046(2) Uani 1 1 d .
O61 O 0.6745(4) 0.2605(3) 0.9129(2) 0.0373(13) Uani 1 1 d .
O62 O 0.6751(4) 0.5504(3) 0.9970(2) 0.0385(14) Uani 1 1 d .
O63 O 0.6925(4) 0.4459(3) 0.9056(2) 0.0385(13) Uani 1 1 d .
O64 O 0.5485(4) 0.9184(4) 0.6020(2) 0.0511(16) Uani 1 1 d .
O65 O 0.7577(4) 0.5593(4) 0.7843(3) 0.0539(17) Uani 1 1 d .
O66 O 0.8574(4) 0.4410(4) 0.8648(3) 0.0543(17) Uani 1 1 d .
O67 O 0.7368(5) 0.6549(5) 0.6837(3) 0.069(2) Uani 1 1 d .
O68 O 0.1914(6) 0.3642(5) 0.9126(3) 0.090(3) Uani 1 1 d .
O69 O 0.9974(8) 0.3247(6) 0.9156(4) 0.127(4) Uani 1 1 d .
O70 O 0.6342(6) 0.7548(6) 0.6008(4) 0.018(2) Uani 0.50 1 d P
O71 O 0.6773(16) 0.8486(15) 0.6758(11) 0.157(9) 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'
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
O1 La1 O11 76.58(15) . .
O1 La1 O5 142.34(15) . .
O11 La1 O5 122.56(15) . .
O1 La1 O21 82.17(15) . 3_755
O11 La1 O21 74.76(15) . 3_755
O5 La1 O21 73.90(14) . 3_755
O1 La1 O21 67.57(15) . .
O11 La1 O21 129.02(14) . .
O5 La1 O21 76.13(14) . .
O21 La1 O21 65.71(16) 3_755 .
O1 La1 N2 131.22(16) . .
O11 La1 N2 62.00(16) . .
O5 La1 N2 84.57(16) . .
O21 La1 N2 108.54(15) 3_755 .
O21 La1 N2 160.69(16) . .
O1 La1 N1 62.92(16) . .
O11 La1 N1 82.64(16) . .
O5 La1 N1 143.65(16) . .
O21 La1 N1 142.04(16) 3_755 .
O21 La1 N1 109.78(15) . .
N2 La1 N1 86.18(17) . .
O1 La1 N3 85.96(16) . .
O11 La1 N3 151.99(16) . .
O5 La1 N3 84.42(16) . .
O21 La1 N3 124.78(15) 3_755 .
O21 La1 N3 59.93(15) . .
N2 La1 N3 119.34(16) . .
N1 La1 N3 69.87(16) . .
O1 La1 N4 122.11(16) . .
O11 La1 N4 110.21(15) . .
O5 La1 N4 84.04(15) . .
O21 La1 N4 155.67(15) 3_755 .
O21 La1 N4 119.20(15) . .
N2 La1 N4 58.22(16) . .
N1 La1 N4 61.39(16) . .
N3 La1 N4 61.37(16) . .
O12 La2 O41 153.43(16) . .
O12 La2 O31 132.16(16) . .
O41 La2 O31 67.98(17) . .
O12 La2 O51 86.79(17) . .
O41 La2 O51 66.65(18) . .
O31 La2 O51 123.50(16) . .
O12 La2 O3 91.92(17) . .
O41 La2 O3 75.55(17) . .
O31 La2 O3 75.61(18) . .
O51 La2 O3 61.97(19) . .
O12 La2 O4 64.75(17) . .
O41 La2 O4 126.06(17) . .
O31 La2 O4 68.32(17) . .
O51 La2 O4 117.03(19) . .
O3 La2 O4 64.22(18) . .
O12 La2 N5 92.70(16) . .
O41 La2 N5 113.83(17) . .
O31 La2 N5 59.42(17) . .
O51 La2 N5 176.07(19) . .
O3 La2 N5 121.95(19) . .
O4 La2 N5 66.10(17) . .
O12 La2 N6 128.47(16) . .
O41 La2 N6 60.10(15) . .
O31 La2 N6 86.37(16) . .
O51 La2 N6 98.53(18) . .
O3 La2 N6 135.65(17) . .
O4 La2 N6 143.63(17) . .
N5 La2 N6 78.73(16) . .
O12 La2 N7 70.31(16) . .
O41 La2 N7 95.04(17) . .
O31 La2 N7 155.23(17) . .
O51 La2 N7 59.18(17) . .
O3 La2 N7 118.91(19) . .
O4 La2 N7 135.05(16) . .
N5 La2 N7 117.00(18) . .
N6 La2 N7 69.22(16) . .
O12 La2 N8 72.66(15) . .
O41 La2 N8 119.78(15) . .
O31 La2 N8 112.19(16) . .
O51 La2 N8 118.71(17) . .
O3 La2 N8 164.26(17) . .
O4 La2 N8 105.02(17) . .
N5 La2 N8 57.49(17) . .
N6 La2 N8 59.86(15) . .
N7 La2 N8 59.53(17) . .
C7 O1 La1 127.3(4) . .
C17 O11 La1 125.3(4) . .
C17 O12 La2 152.4(4) . .
C27 O21 La1 120.7(4) . 3_755
C27 O21 La1 121.3(4) . .
La1 O21 La1 114.29(16) 3_755 .
C37 O31 La2 130.8(5) . .
C47 O41 La2 129.8(4) . .
C57 O51 La2 128.7(5) . .
C2 N1 C6 118.2(6) . .
C2 N1 La1 124.2(5) . .
C6 N1 La1 117.4(4) . .
C16 N2 C12 118.5(6) . .
C16 N2 La1 117.5(4) . .
C12 N2 La1 122.5(4) . .
C26 N3 C22 118.0(6) . .
C26 N3 La1 116.0(4) . .
C22 N3 La1 123.4(4) . .
C1 N4 C11 109.9(5) . .
C1 N4 C21 109.3(6) . .
C11 N4 C21 110.1(5) . .
C1 N4 La1 107.7(4) . .
C11 N4 La1 106.5(4) . .
C21 N4 La1 113.3(4) . .
C32 N5 C36 119.5(6) . .
C32 N5 La2 122.2(5) . .
C36 N5 La2 117.8(4) . .
C46 N6 C42 117.4(6) . .
C46 N6 La2 116.8(4) . .
C42 N6 La2 124.3(4) . .
C56 N7 C52 116.8(6) . .
C56 N7 La2 117.9(5) . .
C52 N7 La2 123.9(4) . .
C41 N8 C31 109.5(5) . .
C41 N8 C51 109.7(6) . .
C31 N8 C51 109.7(5) . .
C41 N8 La2 112.4(4) . .
C31 N8 La2 104.7(4) . .
C51 N8 La2 110.7(4) . .
N4 C1 C2 114.2(6) . .
N1 C2 C3 121.9(7) . .
N1 C2 C1 115.9(6) . .
C3 C2 C1 122.0(7) . .
C4 C3 C2 118.6(7) . .
C3 C4 C5 120.6(7) . .
C6 C5 C4 117.8(7) . .
N1 C6 C5 122.8(7) . .
N1 C6 C7 114.9(6) . .
C5 C6 C7 122.3(7) . .
O2 C7 O1 125.4(7) . .
O2 C7 C6 117.4(7) . .
O1 C7 C6 117.2(6) . .
N4 C11 C12 110.7(5) . .
N2 C12 C13 120.6(6) . .
N2 C12 C11 116.0(6) . .
C13 C12 C11 123.3(6) . .
C14 C13 C12 121.2(7) . .
C13 C14 C15 118.1(7) . .
C16 C15 C14 118.7(7) . .
N2 C16 C15 122.7(7) . .
N2 C16 C17 114.4(6) . .
C15 C16 C17 122.7(6) . .
O12 C17 O11 123.8(6) . .
O12 C17 C16 119.6(6) . .
O11 C17 C16 116.5(6) . .
N4 C21 C22 115.2(6) . .
N3 C22 C23 122.1(7) . .
N3 C22 C21 116.5(6) . .
C23 C22 C21 121.3(6) . .
C24 C23 C22 118.7(7) . .
C25 C24 C23 119.4(7) . .
C24 C25 C26 118.9(7) . .
N3 C26 C25 122.9(7) . .
N3 C26 C27 114.6(6) . .
C25 C26 C27 122.5(6) . .
O22 C27 O21 124.1(6) . .
O22 C27 C26 120.7(6) . .
O21 C27 C26 115.2(6) . .
N8 C31 C32 111.4(6) . .
N5 C32 C33 120.0(7) . .
N5 C32 C31 116.3(6) . .
C33 C32 C31 123.6(7) . .
C34 C33 C32 121.2(7) . .
C33 C34 C35 118.8(7) . .
C36 C35 C34 118.3(7) . .
N5 C36 C35 122.1(7) . .
N5 C36 C37 116.4(6) . .
C35 C36 C37 121.4(7) . .
O32 C37 O31 125.7(7) . .
O32 C37 C36 119.6(6) . .
O31 C37 C36 114.7(7) . .
N8 C41 C42 115.0(5) . .
N6 C42 C43 122.9(6) . .
N6 C42 C41 116.7(6) . .
C43 C42 C41 120.1(6) . .
C42 C43 C44 119.4(7) . .
C43 C44 C45 118.6(7) . .
C46 C45 C44 117.9(7) . .
N6 C46 C45 123.8(6) . .
N6 C46 C47 115.9(6) . .
C45 C46 C47 120.3(6) . .
O41 C47 O42 125.8(6) . .
O41 C47 C46 116.2(6) . .
O42 C47 C46 118.0(6) . .
C52 C51 N8 112.4(5) . .
N7 C52 C53 122.7(7) . .
N7 C52 C51 116.3(6) . .
C53 C52 C51 120.8(7) . .
C54 C53 C52 119.4(8) . .
C53 C54 C55 116.6(8) . .
C56 C55 C54 120.4(8) . .
N7 C56 C55 123.9(8) . .
N7 C56 C57 114.9(7) . .
C55 C56 C57 121.2(8) . .
O52 C57 O51 127.1(9) . .
O52 C57 C56 116.9(8) . .
O51 C57 C56 116.0(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
La1 O1 2.455(5) .
La1 O11 2.497(4) .
La1 O5 2.528(4) .
La1 O21 2.539(4) 3_755
La1 O21 2.552(4) .
La1 N2 2.624(5) .
La1 N1 2.651(5) .
La1 N3 2.716(5) .
La1 N4 2.878(5) .
La2 O12 2.462(4) .
La2 O41 2.528(5) .
La2 O31 2.532(5) .
La2 O51 2.549(5) .
La2 O3 2.576(6) .
La2 O4 2.634(6) .
La2 N5 2.752(6) .
La2 N6 2.756(5) .
La2 N7 2.763(6) .
La2 N8 2.944(5) .
O1 C7 1.252(8) .
O2 C7 1.238(8) .
O11 C17 1.270(8) .
O12 C17 1.236(7) .
O21 C27 1.294(8) .
O21 La1 2.539(4) 3_755
O22 C27 1.233(8) .
O31 C37 1.256(8) .
O32 C37 1.248(9) .
O41 C47 1.221(8) .
O42 C47 1.234(8) .
O51 C57 1.253(10) .
O52 C57 1.241(10) .
N1 C2 1.339(8) .
N1 C6 1.361(9) .
N2 C16 1.344(8) .
N2 C12 1.353(8) .
N3 C26 1.331(8) .
N3 C22 1.346(8) .
N4 C1 1.454(8) .
N4 C11 1.472(9) .
N4 C21 1.483(8) .
N5 C32 1.334(9) .
N5 C36 1.346(9) .
N6 C46 1.333(8) .
N6 C42 1.346(8) .
N7 C56 1.331(9) .
N7 C52 1.351(9) .
N8 C41 1.463(8) .
N8 C31 1.469(8) .
N8 C51 1.489(9) .
C1 C2 1.515(10) .
C2 C3 1.398(10) .
C3 C4 1.363(11) .
C4 C5 1.387(10) .
C5 C6 1.375(9) .
C6 C7 1.521(10) .
C11 C12 1.513(9) .
C12 C13 1.379(10) .
C13 C14 1.353(10) .
C14 C15 1.403(10) .
C15 C16 1.368(9) .
C16 C17 1.504(10) .
C21 C22 1.499(9) .
C22 C23 1.379(10) .
C23 C24 1.372(10) .
C24 C25 1.369(10) .
C25 C26 1.370(9) .
C26 C27 1.526(9) .
C31 C32 1.485(10) .
C32 C33 1.397(10) .
C33 C34 1.339(11) .
C34 C35 1.398(11) .
C35 C36 1.377(10) .
C36 C37 1.500(10) .
C41 C42 1.491(9) .
C42 C43 1.365(9) .
C43 C44 1.367(10) .
C44 C45 1.408(10) .
C45 C46 1.364(9) .
C46 C47 1.520(9) .
C51 C52 1.485(10) .
C52 C53 1.413(10) .
C53 C54 1.381(12) .
C54 C55 1.407(13) .
C55 C56 1.369(11) .
C56 C57 1.517(12) .
