#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:59:37 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179165 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/26/4312609.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_4312609
loop_
_publ_author_name
'Florence Bravard'
'Yann Bretonnière'
'Raphaël Wietzke'
'Christelle Gateau'
'Marinella Mazzanti'
'Pascale Delangle'
'Jacques Pécaut'
_publ_section_title
;
 Solid-State and Solution Properties of Cationic Lanthanide Complexes of a
 New Neutral Heptadentate N4O3 Tripodal Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7978
_journal_page_last               7989
_journal_paper_doi               10.1021/ic034692e
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C34.25 H46.25 I3 La N7.25 O3'
_chemical_formula_weight         1127.15
_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-97
_cell_angle_alpha                90.5570(10)
_cell_angle_beta                 100.4330(10)
_cell_angle_gamma                92.6060(10)
_cell_formula_units_Z            2
_cell_length_a                   10.1503(5)
_cell_length_b                   10.5439(5)
_cell_length_c                   20.3780(9)
_cell_measurement_temperature    193(2)
_cell_volume                     2142.30(17)
_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      143(2)
_diffrn_measured_fraction_theta_full 0.860
_diffrn_measured_fraction_theta_max 0.860
_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  0.0245
_diffrn_reflns_av_sigmaI/netI    0.0485
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            14031
_diffrn_reflns_theta_full        29.06
_diffrn_reflns_theta_max         29.06
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    3.198
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_density_diffrn    1.747
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1085
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.3
_refine_diff_density_max         1.072
_refine_diff_density_min         -1.678
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.226
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         9868
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.226
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0373
_refine_ls_shift/su_max          3.109
_refine_ls_shift/su_mean         0.182
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0460P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0993
_refine_ls_wR_factor_ref         0.1066
_reflns_number_gt                7293
_reflns_number_total             9868
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034692esi20030923_045655_2.cif
_cod_data_source_block           structure_[La(tpaam)]
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4312609
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_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
La La 0.407111(8) -0.252371(8) 0.301720(4) 0.02174(2) Uani 1 1 d . . .
I1 I 0.142180(10) -0.298019(11) 0.374031(5) 0.03572(3) Uani 1 1 d . . .
I2 I 0.318910(15) 0.038321(11) 0.304361(6) 0.05681(4) Uani 1 1 d . . .
I3 I 0.901361(13) 0.229778(12) 0.119960(6) 0.05028(4) Uani 1 1 d . . .
O1 O 0.45143(10) -0.15085(10) 0.19218(5) 0.0307(3) Uani 1 1 d . . .
O2 O 0.64945(10) -0.18988(10) 0.31814(5) 0.0322(3) Uani 1 1 d . . .
O3 O 0.50840(10) -0.20323(9) 0.42589(5) 0.0278(3) Uani 1 1 d . . .
N1 N 0.57429(12) -0.40669(12) 0.25012(6) 0.0288(4) Uani 1 1 d . A .
N2 N 0.23677(12) -0.30747(11) 0.18565(6) 0.0284(4) Uani 1 1 d . . .
N3 N 0.49378(11) -0.43682(11) 0.38451(6) 0.0259(3) Uani 1 1 d . . .
N4 N 0.31636(11) -0.50798(11) 0.26367(6) 0.0264(3) Uani 1 1 d . . .
N5 N 0.80867(16) -0.15406(16) 0.25557(8) 0.0672(6) Uani 1 1 d . . .
N6 N 0.33329(13) -0.00715(12) 0.12661(6) 0.0347(4) Uani 1 1 d . . .
N7 N 0.72087(12) -0.20641(13) 0.48210(6) 0.0340(4) Uani 1 1 d . . .
C1 C 0.39522(15) -0.56474(15) 0.21796(8) 0.0347(5) Uani 1 1 d . . .
H1A H 0.3618 -0.5362 0.1721 0.042 Uiso 1 1 calc R . .
H1B H 0.3817 -0.6583 0.2182 0.042 Uiso 1 1 calc R . .
C2 C 0.54298(15) -0.52978(15) 0.23652(8) 0.0353(5) Uani 1 1 d . . .
C3 C 0.64143(18) -0.61706(18) 0.23718(10) 0.0541(6) Uani 1 1 d . . .
H3A H 0.6168 -0.7041 0.2272 0.065 Uiso 1 1 calc R . .
C4 C 0.77304(19) -0.57820(19) 0.25213(11) 0.0651(7) Uani 1 1 d . . .
H4A H 0.8408 -0.6379 0.2537 0.078 Uiso 1 1 calc R . .
C5 C 0.80722(18) -0.4512(2) 0.26506(10) 0.0599(7) Uani 1 1 d . A .
H5A H 0.8985 -0.4218 0.2759 0.072 Uiso 1 1 calc R . .
C6 C 0.70493(15) -0.36745(16) 0.26189(8) 0.0349(5) Uani 1 1 d . . .
C7 C 0.72354(15) -0.22960(16) 0.27944(8) 0.0348(5) Uani 1 1 d . A .
C8 C 0.8889(2) -0.1934(3) 0.20450(11) 0.0799(8) Uani 1 1 d . A .
H8A H 0.9708 -0.1371 0.2088 0.096 Uiso 1 1 calc R . .
H8B H 0.9173 -0.2811 0.2136 0.096 Uiso 1 1 calc R . .
C9 C 0.8164(4) -0.1886(4) 0.13794(15) 0.1921(16) Uani 1 1 d . . .
H9A H 0.8730 -0.2161 0.1068 0.288 Uiso 1 1 calc R A .
H9B H 0.7907 -0.1014 0.1280 0.288 Uiso 1 1 calc R . .
H9C H 0.7357 -0.2450 0.1332 0.288 Uiso 1 1 calc R . .
C10A C 0.7980(3) -0.0109(3) 0.26389(16) 0.0385(9) Uani 0.50 1 d P A -1
H10A H 0.7203 0.0056 0.2854 0.046 Uiso 0.50 1 calc PR A -1
H10B H 0.7828 0.0286 0.2194 0.046 Uiso 0.50 1 calc PR A -1
C11A C 0.9280(4) 0.0502(4) 0.3072(2) 0.0591(13) Uani 0.50 1 d P A -1
H11A H 0.9188 0.1418 0.3118 0.089 Uiso 0.50 1 calc PR A -1
H11B H 1.0048 0.0350 0.2857 0.089 Uiso 0.50 1 calc PR A -1
H11C H 0.9423 0.0122 0.3515 0.089 Uiso 0.50 1 calc PR A -1
C10B C 0.8794(5) -0.0314(6) 0.3078(3) 0.121(2) Uani 0.50 1 d P A -2
H10C H 0.8748 -0.0466 0.3552 0.146 Uiso 0.50 1 calc PR A -2
H10D H 0.9723 -0.0069 0.3028 0.146 Uiso 0.50 1 calc PR A -2
C11B C 0.7830(5) 0.0548(5) 0.2769(2) 0.101(2) Uani 0.50 1 d P A -2
H11D H 0.8006 0.1380 0.2994 0.152 Uiso 0.50 1 calc PR A -2
H11E H 0.6926 0.0221 0.2803 0.152 Uiso 0.50 1 calc PR A -2
H11F H 0.7899 0.0634 0.2297 0.152 Uiso 0.50 1 calc PR A -2
C12 C 0.17325(14) -0.50772(14) 0.22930(8) 0.0319(5) Uani 1 1 d . . .
H12A H 0.1431 -0.5937 0.2111 0.038 Uiso 1 1 calc R . .
H12B H 0.1161 -0.4843 0.2616 0.038 Uiso 1 1 calc R . .
C13 C 0.15951(15) -0.41474(14) 0.17395(8) 0.0309(4) Uani 1 1 d . . .
C14 C 0.07600(17) -0.44058(16) 0.11283(8) 0.0428(5) Uani 1 1 d . . .
H14A H 0.0174 -0.5143 0.1063 0.051 Uiso 1 1 calc R . .
C15 C 0.08084(18) -0.35552(18) 0.06173(9) 0.0507(6) Uani 1 1 d . . .
H15A H 0.0271 -0.3721 0.0190 0.061 Uiso 1 1 calc R . .
C16 C 0.16373(18) -0.24655(17) 0.07275(8) 0.0436(5) Uani 1 1 d . . .
H16A H 0.1692 -0.1883 0.0380 0.052 Uiso 1 1 calc R . .
C17 C 0.23789(15) -0.22540(15) 0.13578(8) 0.0309(4) Uani 1 1 d . . .
C18 C 0.34744(16) -0.12129(15) 0.15303(7) 0.0313(4) Uani 1 1 d . . .
C19 C 0.20329(17) 0.04689(16) 0.10045(8) 0.0419(5) Uani 1 1 d . . .
H19A H 0.1918 0.1211 0.1287 0.050 Uiso 1 1 calc R . .
H19B H 0.1307 -0.0172 0.1040 0.050 Uiso 1 1 calc R . .
C20 C 0.1888(2) 0.08812(19) 0.02862(9) 0.0554(6) Uani 1 1 d . . .
H20A H 0.1001 0.1223 0.0144 0.083 Uiso 1 1 calc R . .
H20B H 0.1984 0.0150 0.0001 0.083 Uiso 1 1 calc R . .
H20C H 0.2583 0.1538 0.0249 0.083 Uiso 1 1 calc R . .
C21 C 0.45094(18) 0.08192(17) 0.13830(9) 0.0476(6) Uani 1 1 d . . .
H21A H 0.4207 0.1700 0.1364 0.057 Uiso 1 1 calc R . .
H21B H 0.5031 0.0691 0.1835 0.057 Uiso 1 1 calc R . .
C22 C 0.5366(2) 0.0649(3) 0.08945(12) 0.0840(9) Uani 1 1 d . . .
H22A H 0.6138 0.1258 0.0988 0.126 Uiso 1 1 calc R . .
H22B H 0.4858 0.0790 0.0447 0.126 Uiso 1 1 calc R . .
H22C H 0.5681 -0.0217 0.0918 0.126 Uiso 1 1 calc R . .
C23 C 0.32425(15) -0.58503(14) 0.32550(8) 0.0318(4) Uani 1 1 d . . .
H23A H 0.2483 -0.5658 0.3478 0.038 Uiso 1 1 calc R . .
H23B H 0.3155 -0.6764 0.3129 0.038 Uiso 1 1 calc R . .
C24 C 0.45291(15) -0.55912(14) 0.37341(7) 0.0292(4) Uani 1 1 d . . .
C25 C 0.51741(16) -0.65512(15) 0.41044(8) 0.0371(5) Uani 1 1 d . . .
H25A H 0.4892 -0.7416 0.4011 0.045 Uiso 1 1 calc R . .
C26 C 0.62451(16) -0.62200(15) 0.46161(8) 0.0367(5) Uani 1 1 d . . .
H26A H 0.6696 -0.6858 0.4883 0.044 Uiso 1 1 calc R . .
C27 C 0.66466(15) -0.49547(15) 0.47326(8) 0.0350(5) Uani 1 1 d . . .
H27A H 0.7375 -0.4712 0.5080 0.042 Uiso 1 1 calc R . .
C28 C 0.59695(14) -0.40495(14) 0.43355(7) 0.0253(4) Uani 1 1 d . . .
C29 C 0.61024(14) -0.26285(15) 0.44590(7) 0.0276(4) Uani 1 1 d . . .
C30 C 0.85777(17) -0.25550(18) 0.48505(9) 0.0487(6) Uani 1 1 d . . .
H30A H 0.9130 -0.1928 0.4646 0.058 Uiso 1 1 calc R . .
H30B H 0.8500 -0.3351 0.4582 0.058 Uiso 1 1 calc R . .
C31 C 0.92888(19) -0.2811(2) 0.55533(11) 0.0735(8) Uani 1 1 d . . .
H31A H 1.0176 -0.3128 0.5539 0.110 Uiso 1 1 calc R . .
H31B H 0.8760 -0.3447 0.5755 0.110 Uiso 1 1 calc R . .
H31C H 0.9390 -0.2023 0.5820 0.110 Uiso 1 1 calc R . .
C32 C 0.71341(19) -0.07505(17) 0.50610(9) 0.0482(6) Uani 1 1 d . . .
H32A H 0.7806 -0.0601 0.5475 0.058 Uiso 1 1 calc R . .
H32B H 0.6236 -0.0643 0.5173 0.058 Uiso 1 1 calc R . .
C33 C 0.7383(3) 0.0231(2) 0.45526(11) 0.0832(9) Uani 1 1 d . . .
H33C H 0.7319 0.1084 0.4736 0.125 Uiso 1 1 calc R . .
H33D H 0.6709 0.0100 0.4145 0.125 Uiso 1 1 calc R . .
H33A H 0.8280 0.0145 0.4448 0.125 Uiso 1 1 calc R . .
C43 C 0.5085(3) -0.5761(2) -0.03330(11) 0.292(15) Uani 0.25 1 d PR . .
C41 C 0.3715(3) -0.5761(2) -0.03330(11) 0.36(2) Uani 0.25 1 d PR . .
C42 C 0.3084(3) -0.4618(2) -0.03330(11) 0.56(4) Uani 0.25 1 d PR . .
N41 N 0.3823(3) -0.3475(2) -0.03330(11) 0.89(4) Uani 0.25 1 d PR . .
C44 C 0.5193(3) -0.3475(2) -0.03330(11) 0.457(15) Uani 0.25 1 d PR . .
C45 C 0.5823(3) -0.4618(2) -0.03330(11) 0.189(8) Uani 0.25 1 d PR . .
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'
I I -0.4742 1.8119 '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
O2 La O1 72.69(3) . . ?
O2 La O3 67.85(3) . . ?
O1 La O3 132.13(3) . . ?
O2 La N3 82.78(3) . . ?
O1 La N3 140.26(4) . . ?
O3 La N3 58.94(3) . . ?
O2 La N2 128.05(4) . . ?
O1 La N2 60.18(3) . . ?
O3 La N2 163.94(4) . . ?
N3 La N2 120.37(4) . . ?
O2 La N1 61.31(3) . . ?
O1 La N1 73.04(3) . . ?
O3 La N1 108.57(3) . . ?
N3 La N1 67.79(4) . . ?
N2 La N1 84.04(4) . . ?
O2 La N4 120.09(3) . . ?
O1 La N4 104.29(3) . . ?
O3 La N4 118.36(3) . . ?
N3 La N4 61.93(3) . . ?
N2 La N4 58.44(3) . . ?
N1 La N4 60.98(4) . . ?
O2 La I2 93.29(2) . . ?
O1 La I2 73.06(2) . . ?
O3 La I2 83.10(2) . . ?
N3 La I2 140.51(3) . . ?
N2 La I2 92.87(3) . . ?
N1 La I2 142.44(3) . . ?
N4 La I2 144.67(2) . . ?
O2 La I1 145.99(2) . . ?
O1 La I1 135.44(2) . . ?
O3 La I1 78.15(2) . . ?
N3 La I1 80.46(3) . . ?
N2 La I1 85.89(3) . . ?
N1 La I1 135.24(3) . . ?
N4 La I1 76.67(3) . . ?
I2 La I1 81.473(4) . . ?
C18 O1 La 114.31(10) . . ?
C7 O2 La 121.67(9) . . ?
C29 O3 La 112.64(9) . . ?
C2 N1 C6 118.34(13) . . ?
C2 N1 La 122.16(10) . . ?
C6 N1 La 115.29(10) . . ?
C13 N2 C17 118.80(12) . . ?
C13 N2 La 124.01(9) . . ?
C17 N2 La 117.02(9) . . ?
C28 N3 C24 119.91(12) . . ?
C28 N3 La 116.11(9) . . ?
C24 N3 La 123.24(9) . . ?
C1 N4 C12 108.52(11) . . ?
C1 N4 C23 110.18(11) . . ?
C12 N4 C23 108.73(11) . . ?
C1 N4 La 112.30(8) . . ?
C12 N4 La 108.50(8) . . ?
C23 N4 La 108.55(8) . . ?
C7 N5 C8 124.32(18) . . ?
C7 N5 C10A 118.04(19) . . ?
C8 N5 C10A 115.3(2) . . ?
C7 N5 C10B 115.1(2) . . ?
C8 N5 C10B 115.3(2) . . ?
C10A N5 C10B 40.4(2) . . ?
C18 N6 C21 117.40(13) . . ?
C18 N6 C19 124.44(14) . . ?
C21 N6 C19 116.55(13) . . ?
C29 N7 C32 118.11(13) . . ?
C29 N7 C30 123.03(14) . . ?
C32 N7 C30 117.04(13) . . ?
N4 C1 C2 112.76(12) . . ?
N1 C2 C3 121.46(14) . . ?
N1 C2 C1 115.39(14) . . ?
C3 C2 C1 123.11(14) . . ?
C4 C3 C2 120.04(17) . . ?
C3 C4 C5 119.30(18) . . ?
C4 C5 C6 118.31(16) . . ?
N1 C6 C5 122.41(16) . . ?
N1 C6 C7 111.85(14) . . ?
C5 C6 C7 125.27(14) . . ?
O2 C7 N5 122.21(16) . . ?
O2 C7 C6 115.28(14) . . ?
N5 C7 C6 122.50(16) . . ?
C9 C8 N5 112.9(2) . . ?
N5 C10A C11A 111.0(2) . . ?
C11B C10B N5 92.3(3) . . ?
C13 C12 N4 109.71(12) . . ?
N2 C13 C14 122.02(14) . . ?
N2 C13 C12 116.06(12) . . ?
C14 C13 C12 121.86(14) . . ?
C15 C14 C13 118.00(15) . . ?
C16 C15 C14 120.24(15) . . ?
C17 C16 C15 117.80(16) . . ?
N2 C17 C16 122.99(14) . . ?
N2 C17 C18 112.28(12) . . ?
C16 C17 C18 123.82(14) . . ?
O1 C18 N6 122.83(14) . . ?
O1 C18 C17 116.13(13) . . ?
N6 C18 C17 121.02(13) . . ?
N6 C19 C20 113.77(15) . . ?
C22 C21 N6 111.85(16) . . ?
C24 C23 N4 112.38(12) . . ?
N3 C24 C25 121.60(13) . . ?
N3 C24 C23 116.47(12) . . ?
C25 C24 C23 121.46(13) . . ?
C24 C25 C26 118.49(14) . . ?
C27 C26 C25 119.43(14) . . ?
C26 C27 C28 118.86(13) . . ?
N3 C28 C27 121.68(13) . . ?
N3 C28 C29 111.30(12) . . ?
C27 C28 C29 126.20(12) . . ?
O3 C29 N7 121.70(14) . . ?
O3 C29 C28 116.15(12) . . ?
N7 C29 C28 121.82(13) . . ?
N7 C30 C31 113.45(16) . . ?
N7 C32 C33 112.85(16) . . ?
C41 C43 C45 120.0 . . ?
C41 C43 C44 72.66(18) . 2_645 ?
C45 C43 C44 125.83(15) . 2_645 ?
C41 C43 N41 119.79(17) . 2_645 ?
C45 C43 N41 98.53(14) . 2_645 ?
C44 C43 N41 47.12(12) 2_645 2_645 ?
C41 C43 C45 49.46(15) . 2_645 ?
C45 C43 C45 98.47(14) . 2_645 ?
C44 C43 C45 46.88(14) 2_645 2_645 ?
N41 C43 C45 82.97(19) 2_645 2_645 ?
C42 C41 C43 120.0 . . ?
C42 C41 C45 80.89(19) . 2_645 ?
C43 C41 C45 81.6(2) . 2_645 ?
C42 C41 C44 130.18(14) . 2_645 ?
C43 C41 C44 60.21(17) . 2_645 ?
C45 C41 C44 49.29(14) 2_645 2_645 ?
N41 C42 C41 120.0 . . ?
N41 C42 C45 98.53(14) . 2_645 ?
C41 C42 C45 49.82(14) . 2_645 ?
C42 N41 C44 120.0 . . ?
C42 N41 C43 81.47(14) . 2_645 ?
C44 N41 C43 60.21(17) . 2_645 ?
N41 C44 C45 120.0 . . ?
N41 C44 C43 72.66(18) . 2_645 ?
C45 C44 C43 73.30(17) . 2_645 ?
N41 C44 C41 119.79(17) . 2_645 ?
C45 C44 C41 49.82(14) . 2_645 ?
C43 C44 C41 47.12(12) 2_645 2_645 ?
C44 C45 C43 120.0 . . ?
C44 C45 C41 80.89(19) . 2_645 ?
C43 C45 C41 107.72(19) . 2_645 ?
C44 C45 C42 130.18(14) . 2_645 ?
C43 C45 C42 81.47(14) . 2_645 ?
C41 C45 C42 49.29(14) 2_645 2_645 ?
C44 C45 C43 59.82(14) . 2_645 ?
C43 C45 C43 81.53(14) . 2_645 ?
C41 C45 C43 48.93(16) 2_645 2_645 ?
C42 C45 C43 82.97(19) 2_645 2_645 ?
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 O2 2.4793(10) . ?
La O1 2.5879(10) . ?
La O3 2.5907(9) . ?
La N3 2.6616(12) . ?
La N2 2.7060(11) . ?
La N1 2.7380(13) . ?
La N4 2.8615(12) . ?
La I2 3.2346(2) . ?
La I1 3.31144(18) . ?
O1 C18 1.2560(17) . ?
O2 C7 1.265(2) . ?
O3 C29 1.2415(17) . ?
N1 C2 1.336(2) . ?
N1 C6 1.3491(19) . ?
N2 C13 1.3406(19) . ?
N2 C17 1.342(2) . ?
N3 C28 1.3383(17) . ?
N3 C24 1.3409(18) . ?
N4 C1 1.473(2) . ?
N4 C12 1.4943(17) . ?
N4 C23 1.498(2) . ?
N5 C7 1.309(2) . ?
N5 C8 1.500(3) . ?
N5 C10A 1.529(4) . ?
N5 C10B 1.713(6) . ?
N6 C18 1.326(2) . ?
N6 C21 1.468(2) . ?
N6 C19 1.473(2) . ?
N7 C29 1.3378(18) . ?
N7 C32 1.474(2) . ?
N7 C30 1.496(2) . ?
C1 C2 1.507(2) . ?
C2 C3 1.387(2) . ?
C3 C4 1.359(3) . ?
C4 C5 1.379(3) . ?
C5 C6 1.386(3) . ?
C6 C7 1.489(2) . ?
C8 C9 1.424(3) . ?
C10A C11A 1.558(5) . ?
C10B C11B 1.432(8) . ?
C12 C13 1.493(2) . ?
C13 C14 1.391(2) . ?
C14 C15 1.387(3) . ?
C15 C16 1.385(2) . ?
C16 C17 1.377(2) . ?
C17 C18 1.518(2) . ?
C19 C20 1.515(2) . ?
C21 C22 1.450(3) . ?
C23 C24 1.4946(19) . ?
C24 C25 1.385(2) . ?
C25 C26 1.393(2) . ?
C26 C27 1.383(2) . ?
C27 C28 1.383(2) . ?
C28 C29 1.513(2) . ?
C30 C31 1.515(3) . ?
C32 C33 1.517(3) . ?
C43 C41 1.3900 . ?
C43 C45 1.3900 . ?
C43 C44 1.646(5) 2_645 ?
C43 N41 1.811(5) 2_645 ?
C43 C45 1.824(5) 2_645 ?
C41 C42 1.3900 . ?
C41 C45 1.401(4) 2_645 ?
C41 C44 1.811(5) 2_645 ?
C42 N41 1.3900 . ?
C42 C45 1.811(5) 2_645 ?
N41 C44 1.3900 . ?
N41 C43 1.811(5) 2_645 ?
C44 C45 1.3900 . ?
C44 C43 1.646(5) 2_645 ?
C44 C41 1.811(5) 2_645 ?
C45 C41 1.401(4) 2_645 ?
C45 C42 1.811(5) 2_645 ?
C45 C43 1.824(5) 2_645 ?
