#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:53:44 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179216 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/43/4314371.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_4314371
loop_
_publ_author_name
'Jean-Pierre Costes'
'Françoise Dahan'
'Franck Nicodème'
_publ_contact_author
;
       Dr Jean-Pierre Costes
       Laboratoire de Chimie de Coordination du CNRS
       205 Route de Narbonne
       31077 Toulouse Cedex 4
       France
;
_publ_contact_author_email       costes@lcctoul.lcc-toulouse.fr
_publ_contact_author_fax         '(33) 0561553003'
_publ_contact_author_phone       '(33) 0561333152'
_publ_section_title
;
 Structure-Based Description of a Step-by-Step Synthesis of Homo- and
 Heterodinuclear (4f, 4f') Lanthanide Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6556
_journal_page_last               6563
_journal_paper_doi               10.1021/ic034564q
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C42 H39 La N6 O15'
_chemical_formula_weight         1006.70
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                81.900(6)
_cell_angle_beta                 79.406(5)
_cell_angle_gamma                79.470(6)
_cell_formula_units_Z            2
_cell_length_a                   11.1883(7)
_cell_length_b                   11.8993(9)
_cell_length_c                   16.4197(10)
_cell_measurement_temperature    160(2)
_cell_volume                     2099.5(2)
_computing_cell_refinement       'CRYSALISRED 169, Oxford-Diffraction, 2001'
_computing_data_collection       'CRYSALIS 169, Oxford-Diffraction, 2001'
_computing_data_reduction        'CRYSALISRED 169, Oxford-Diffraction, 2001'
_computing_molecular_graphics    'ZORTEP (Zsolnai, 1996)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      160(2)
_diffrn_measured_fraction_theta_full 0.887
_diffrn_measured_fraction_theta_max 0.887
_diffrn_measurement_device_type  'Oxford-Diffraction Xcalibur'
_diffrn_measurement_method       'ω,φ 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  0.0363
_diffrn_reflns_av_sigmaI/netI    0.0370
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            18730
_diffrn_reflns_theta_full        30.38
_diffrn_reflns_theta_max         30.38
_diffrn_reflns_theta_min         3.68
_exptl_absorpt_coefficient_mu    1.108
_exptl_absorpt_correction_T_max  0.6862
_exptl_absorpt_correction_T_min  0.4826
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
[Platon Program cf Spek, A.L. (1990) Acta Cryst A46, C34]
;
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Parallelepiped
_exptl_crystal_F_000             1020
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.050
_refine_diff_density_min         -0.583
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         11228
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_gt           0.0289
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0268P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0517
_refine_ls_wR_factor_ref         0.0529
_reflns_number_gt                9285
_reflns_number_total             11228
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034564qsi20030526_041035_1.cif
_cod_data_source_block           (1)
_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.

'_exptl_absorpt_correction_type' value 'Gaussian'
changed to 'gaussian' 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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0268P)^2^+0.0000P] 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^)+(0.0268P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4314371
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
La La 0.592388(10) 0.319916(9) 0.280432(7) 0.01915(3) Uani 1 d . . .
O1 O 0.63210(12) 0.39109(10) 0.12886(7) 0.0215(3) Uani 1 d . . .
O2 O 0.61323(12) 0.57139(11) 0.21289(8) 0.0261(3) Uani 1 d . . .
C1 C 0.63216(15) 0.49115(15) 0.08773(11) 0.0195(3) Uani 1 d . . .
C2 C 0.61716(16) 0.59236(16) 0.12836(11) 0.0233(4) Uani 1 d . . .
C3 C 0.60805(18) 0.69906(16) 0.08337(12) 0.0278(4) Uani 1 d . . .
H3 H 0.5951 0.7656 0.1117 0.031 Uiso 1 calc R . .
C4 C 0.6175(2) 0.71174(17) -0.00439(13) 0.0328(4) Uani 1 d . . .
H4 H 0.6101 0.7864 -0.0343 0.036 Uiso 1 calc R . .
C5 C 0.63737(17) 0.61688(17) -0.04634(12) 0.0272(4) Uani 1 d . . .
H5 H 0.6448 0.6254 -0.1054 0.030 Uiso 1 calc R . .
C6 C 0.64679(16) 0.50629(16) -0.00147(11) 0.0213(3) Uani 1 d . . .
C7 C 0.66527(17) 0.41024(16) -0.04761(11) 0.0244(4) Uani 1 d . . .
H7 H 0.6730 0.4241 -0.1066 0.027 Uiso 1 calc R . .
N1 N 0.67219(15) 0.30416(13) -0.01309(9) 0.0251(3) Uani 1 d . . .
H1N H 0.6635 0.2934 0.0417 0.028 Uiso 1 calc R . .
C8 C 0.6925(2) 0.20386(18) -0.05532(12) 0.0310(4) Uani 1 d . . .
C9 C 0.6954(2) 0.0991(2) -0.00529(14) 0.0425(5) Uani 1 d . . .
H9 H 0.6816 0.0970 0.0537 0.047 Uiso 1 calc R . .
C10 C 0.7186(3) -0.0017(2) -0.04219(17) 0.0527(7) Uani 1 d . . .
H10 H 0.7240 -0.0739 -0.0088 0.058 Uiso 1 calc R . .
C11 C 0.7337(3) 0.0033(2) -0.12737(18) 0.0548(7) Uani 1 d . . .
H11 H 0.7474 -0.0660 -0.1526 0.060 Uiso 1 calc R . .
C12 C 0.7295(2) 0.1071(2) -0.17697(15) 0.0463(6) Uani 1 d . . .
H12 H 0.7392 0.1087 -0.2358 0.051 Uiso 1 calc R . .
C13 C 0.7112(2) 0.2090(2) -0.14140(13) 0.0367(5) Uani 1 d . . .
H13 H 0.7115 0.2806 -0.1752 0.040 Uiso 1 calc R . .
C14 C 0.5908(2) 0.66962(17) 0.25827(13) 0.0321(4) Uani 1 d . . .
H14A H 0.5900 0.6440 0.3177 0.035 Uiso 1 calc R . .
H14B H 0.5109 0.7157 0.2501 0.035 Uiso 1 calc R . .
H14C H 0.6560 0.7164 0.2380 0.035 Uiso 1 calc R . .
O3 O 0.55142(11) 0.24406(11) 0.42965(7) 0.0215(3) Uani 1 d . . .
O4 O 0.78838(12) 0.18129(12) 0.37451(8) 0.0297(3) Uani 1 d . . .
C15 C 0.61406(16) 0.16865(14) 0.47687(10) 0.0184(3) Uani 1 d . . .
C16 C 0.74303(17) 0.13170(15) 0.45208(11) 0.0227(3) Uani 1 d . . .
C17 C 0.80998(19) 0.05457(17) 0.50329(13) 0.0295(4) Uani 1 d . . .
H17 H 0.8958 0.0319 0.4859 0.032 Uiso 1 calc R . .
C18 C 0.75305(19) 0.00840(17) 0.58153(12) 0.0302(4) Uani 1 d . . .
H18 H 0.8012 -0.0433 0.6171 0.033 Uiso 1 calc R . .
C19 C 0.62940(19) 0.03741(16) 0.60647(12) 0.0284(4) Uani 1 d . . .
H19 H 0.5914 0.0050 0.6589 0.031 Uiso 1 calc R . .
C20 C 0.55676(17) 0.11668(14) 0.55376(11) 0.0206(3) Uani 1 d . . .
C21 C 0.42775(17) 0.13385(15) 0.57749(11) 0.0234(4) Uani 1 d . . .
H21 H 0.3950 0.0966 0.6297 0.026 Uiso 1 calc R . .
N2 N 0.34955(14) 0.19766(13) 0.53255(9) 0.0216(3) Uani 1 d . . .
H2N H 0.3807 0.2357 0.4860 0.024 Uiso 1 calc R . .
C22 C 0.21885(16) 0.21074(14) 0.55245(11) 0.0211(3) Uani 1 d . . .
C23 C 0.16086(18) 0.18198(16) 0.63323(12) 0.0270(4) Uani 1 d . . .
H23 H 0.2077 0.1559 0.6770 0.030 Uiso 1 calc R . .
C24 C 0.03333(19) 0.19205(18) 0.64878(13) 0.0317(4) Uani 1 d . . .
H24 H -0.0071 0.1721 0.7037 0.035 Uiso 1 calc R . .
C25 C -0.03600(19) 0.23059(17) 0.58571(13) 0.0325(4) Uani 1 d . . .
H25 H -0.1231 0.2354 0.5967 0.036 Uiso 1 calc R . .
C26 C 0.02364(19) 0.26207(17) 0.50612(13) 0.0322(4) Uani 1 d . . .
H26 H -0.0234 0.2904 0.4628 0.035 Uiso 1 calc R . .
C27 C 0.15058(18) 0.25280(17) 0.48902(12) 0.0271(4) Uani 1 d . . .
H27 H 0.1906 0.2750 0.4344 0.030 Uiso 1 calc R . .
C28 C 0.9094(2) 0.12992(18) 0.33804(14) 0.0357(5) Uani 1 d . . .
H28A H 0.9327 0.1712 0.2830 0.039 Uiso 1 calc R . .
H28B H 0.9091 0.0491 0.3322 0.039 Uiso 1 calc R . .
H28C H 0.9687 0.1345 0.3741 0.039 Uiso 1 calc R . .
O5 O 0.80513(12) 0.35659(11) 0.23467(8) 0.0247(3) Uani 1 d . . .
O6 O 0.71224(11) 0.43754(11) 0.37585(7) 0.0225(3) Uani 1 d . . .
C29 C 0.87569(16) 0.40524(14) 0.26716(11) 0.0201(3) Uani 1 d . . .
C30 C 0.83178(16) 0.45099(15) 0.34401(11) 0.0210(3) Uani 1 d . . .
C31 C 0.90603(18) 0.50280(16) 0.37975(13) 0.0279(4) Uani 1 d . . .
H31 H 0.8750 0.5344 0.4309 0.031 Uiso 1 calc R . .
C32 C 1.02871(18) 0.50930(18) 0.34059(14) 0.0334(5) Uani 1 d . . .
H32 H 1.0798 0.5439 0.3665 0.037 Uiso 1 calc R . .
C33 C 1.07428(18) 0.46691(17) 0.26681(14) 0.0314(4) Uani 1 d . . .
H33 H 1.1566 0.4721 0.2410 0.034 Uiso 1 calc R . .
C34 C 0.99823(16) 0.41461(16) 0.22827(12) 0.0237(4) Uani 1 d . . .
C35 C 1.04287(17) 0.37383(17) 0.14953(12) 0.0282(4) Uani 1 d . . .
H35 H 1.1241 0.3824 0.1229 0.031 Uiso 1 calc R . .
N3 N 0.97557(15) 0.32482(15) 0.11253(10) 0.0285(3) Uani 1 d . . .
H3N H 0.9035 0.3121 0.1406 0.031 Uiso 1 calc R . .
C36 C 1.00840(17) 0.29025(18) 0.03089(11) 0.0283(4) Uani 1 d . . .
C37 C 1.07392(19) 0.3547(2) -0.03249(13) 0.0360(5) Uani 1 d . . .
H37 H 1.0995 0.4224 -0.0220 0.040 Uiso 1 calc R . .
C38 C 1.1020(2) 0.3190(2) -0.11213(13) 0.0405(5) Uani 1 d . . .
H38 H 1.1468 0.3625 -0.1564 0.045 Uiso 1 calc R . .
C39 C 1.0647(2) 0.2207(2) -0.12653(14) 0.0448(6) Uani 1 d . . .
H39 H 1.0851 0.1958 -0.1806 0.049 Uiso 1 calc R . .
C40 C 0.9975(2) 0.1577(2) -0.06267(15) 0.0432(5) Uani 1 d . . .
H40 H 0.9716 0.0903 -0.0734 0.048 Uiso 1 calc R . .
C41 C 0.9679(2) 0.1923(2) 0.01652(14) 0.0363(5) Uani 1 d . . .
H41 H 0.9208 0.1500 0.0602 0.040 Uiso 1 calc R . .
C42 C 0.66918(19) 0.45981(18) 0.46114(12) 0.0301(4) Uani 1 d . . .
H42A H 0.5837 0.4467 0.4774 0.033 Uiso 1 calc R . .
H42B H 0.6736 0.5398 0.4667 0.033 Uiso 1 calc R . .
H42C H 0.7209 0.4081 0.4974 0.033 Uiso 1 calc R . .
O7 O 0.72426(13) 0.16142(11) 0.18546(8) 0.0288(3) Uani 1 d . . .
O8 O 0.61927(13) 0.08956(12) 0.29768(8) 0.0307(3) Uani 1 d . . .
N4 N 0.68719(16) 0.07443(13) 0.22802(10) 0.0287(3) Uani 1 d . . .
O9 O 0.71501(18) -0.02095(13) 0.20413(10) 0.0484(4) Uani 1 d . . .
O10 O 0.39414(12) 0.47410(11) 0.24116(7) 0.0244(3) Uani 1 d . . .
O11 O 0.44231(12) 0.47596(11) 0.36275(7) 0.0234(3) Uani 1 d . . .
N5 N 0.37381(14) 0.51978(13) 0.30823(10) 0.0225(3) Uani 1 d . . .
O12 O 0.29227(13) 0.60242(12) 0.32114(9) 0.0335(3) Uani 1 d . . .
O13 O 0.44917(13) 0.23286(11) 0.20157(8) 0.0257(3) Uani 1 d . . .
O14 O 0.37298(12) 0.25427(12) 0.33037(8) 0.0264(3) Uani 1 d . . .
N6 N 0.35866(15) 0.22963(13) 0.26080(10) 0.0252(3) Uani 1 d . . .
O15 O 0.26118(14) 0.20527(13) 0.25041(10) 0.0365(3) Uani 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
O5 La O3 112.91(4) . . ?
O5 La O1 67.95(4) . . ?
O3 La O1 178.30(4) . . ?
O5 La O11 116.01(4) . . ?
O3 La O11 70.84(4) . . ?
O1 La O11 110.23(4) . . ?
O5 La O13 129.82(4) . . ?
O3 La O13 107.29(4) . . ?
O1 La O13 71.23(4) . . ?
O11 La O13 104.54(4) . . ?
O5 La O14 173.32(4) . . ?
O3 La O14 65.27(4) . . ?
O1 La O14 113.70(4) . . ?
O11 La O14 69.91(4) . . ?
O13 La O14 47.95(4) . . ?
O5 La O7 68.80(4) . . ?
O3 La O7 112.54(4) . . ?
O1 La O7 66.25(4) . . ?
O11 La O7 173.08(4) . . ?
O13 La O7 68.85(4) . . ?
O14 La O7 105.60(4) . . ?
O5 La O8 102.89(4) . . ?
O3 La O8 69.40(4) . . ?
O1 La O8 109.05(4) . . ?
O11 La O8 132.43(4) . . ?
O13 La O8 64.76(4) . . ?
O14 La O8 70.44(4) . . ?
O7 La O8 47.42(4) . . ?
O5 La O10 122.36(4) . . ?
O3 La O10 109.36(4) . . ?
O1 La O10 70.94(4) . . ?
O11 La O10 47.85(4) . . ?
O13 La O10 66.81(4) . . ?
O14 La O10 63.65(4) . . ?
O7 La O10 125.68(4) . . ?
O8 La O10 128.01(4) . . ?
O5 La O6 57.65(4) . . ?
O3 La O6 70.53(4) . . ?
O1 La O6 111.07(4) . . ?
O11 La O6 66.36(4) . . ?
O13 La O6 170.90(4) . . ?
O14 La O6 125.36(4) . . ?
O7 La O6 120.25(4) . . ?
O8 La O6 121.00(4) . . ?
O10 La O6 105.20(4) . . ?
O5 La O4 62.43(4) . . ?
O3 La O4 56.45(4) . . ?
O1 La O4 123.60(4) . . ?
O11 La O4 114.31(4) . . ?
O13 La O4 125.30(4) . . ?
O14 La O4 112.89(4) . . ?
O7 La O4 72.10(4) . . ?
O8 La O4 60.68(4) . . ?
O10 La O4 162.13(4) . . ?
O6 La O4 61.41(4) . . ?
O5 La O2 65.71(4) . . ?
O3 La O2 125.63(4) . . ?
O1 La O2 56.01(4) . . ?
O11 La O2 64.14(4) . . ?
O13 La O2 112.06(4) . . ?
O14 La O2 120.78(4) . . ?
O7 La O2 115.79(4) . . ?
O8 La O2 163.21(4) . . ?
O10 La O2 58.14(4) . . ?
O6 La O2 64.65(4) . . ?
O4 La O2 118.84(4) . . ?
C1 O1 La 134.11(11) . . ?
C2 O2 C14 116.91(15) . . ?
C2 O2 La 112.89(10) . . ?
C14 O2 La 128.42(11) . . ?
O1 C1 C2 121.81(15) . . ?
O1 C1 C6 121.32(16) . . ?
C2 C1 C6 116.86(16) . . ?
O2 C2 C3 125.42(17) . . ?
O2 C2 C1 114.01(15) . . ?
C3 C2 C1 120.58(17) . . ?
C2 C3 C4 121.23(18) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C5 C4 C3 120.20(18) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C6 119.63(17) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C5 C6 C7 117.65(16) . . ?
C5 C6 C1 121.32(17) . . ?
C7 C6 C1 120.96(16) . . ?
N1 C7 C6 123.37(16) . . ?
N1 C7 H7 118.3 . . ?
C6 C7 H7 118.3 . . ?
C7 N1 C8 126.43(16) . . ?
C7 N1 H1N 116.8 . . ?
C8 N1 H1N 116.8 . . ?
C13 C8 C9 121.24(19) . . ?
C13 C8 N1 122.40(19) . . ?
C9 C8 N1 116.34(17) . . ?
C10 C9 C8 119.4(2) . . ?
C10 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
C11 C10 C9 119.5(3) . . ?
C11 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
C10 C11 C12 121.2(2) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 H11 119.4 . . ?
C11 C12 C13 120.3(2) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C8 C13 C12 118.4(2) . . ?
C8 C13 H13 120.8 . . ?
C12 C13 H13 120.8 . . ?
O2 C14 H14A 109.5 . . ?
O2 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
O2 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C15 O3 La 133.11(11) . . ?
C16 O4 C28 115.98(15) . . ?
C16 O4 La 114.03(10) . . ?
C28 O4 La 125.92(12) . . ?
O3 C15 C20 121.34(15) . . ?
O3 C15 C16 121.08(15) . . ?
C20 C15 C16 117.55(15) . . ?
C17 C16 O4 125.77(17) . . ?
C17 C16 C15 120.99(17) . . ?
O4 C16 C15 113.24(15) . . ?
C16 C17 C18 120.75(18) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 H17 119.6 . . ?
C19 C18 C17 120.42(18) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C18 C19 C20 120.06(18) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C21 C20 C15 121.73(16) . . ?
C21 C20 C19 118.04(16) . . ?
C15 C20 C19 120.05(16) . . ?
N2 C21 C20 124.64(16) . . ?
N2 C21 H21 117.7 . . ?
C20 C21 H21 117.7 . . ?
C21 N2 C22 125.83(15) . . ?
C21 N2 H2N 117.1 . . ?
C22 N2 H2N 117.1 . . ?
C27 C22 C23 120.77(17) . . ?
C27 C22 N2 118.22(16) . . ?
C23 C22 N2 121.01(16) . . ?
C24 C23 C22 118.79(18) . . ?
C24 C23 H23 120.6 . . ?
C22 C23 H23 120.6 . . ?
C25 C24 C23 121.19(19) . . ?
C25 C24 H24 119.4 . . ?
C23 C24 H24 119.4 . . ?
C24 C25 C26 118.98(19) . . ?
C24 C25 H25 120.5 . . ?
C26 C25 H25 120.5 . . ?
C27 C26 C25 120.94(19) . . ?
C27 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C26 C27 C22 119.28(18) . . ?
C26 C27 H27 120.4 . . ?
C22 C27 H27 120.4 . . ?
O4 C28 H28A 109.5 . . ?
O4 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O4 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C29 O5 La 132.65(11) . . ?
C30 O6 C42 116.46(14) . . ?
C30 O6 La 116.57(10) . . ?
C42 O6 La 125.41(11) . . ?
O5 C29 C30 119.91(16) . . ?
O5 C29 C34 121.97(16) . . ?
C30 C29 C34 118.13(16) . . ?
C31 C30 O6 126.10(16) . . ?
C31 C30 C29 120.68(16) . . ?
O6 C30 C29 113.22(15) . . ?
C30 C31 C32 120.22(17) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 H31 119.9 . . ?
C33 C32 C31 120.99(18) . . ?
C33 C32 H32 119.5 . . ?
C31 C32 H32 119.5 . . ?
C32 C33 C34 119.58(18) . . ?
C32 C33 H33 120.2 . . ?
C34 C33 H33 120.2 . . ?
C35 C34 C29 119.29(17) . . ?
C35 C34 C33 120.31(17) . . ?
C29 C34 C33 120.39(17) . . ?
N3 C35 C34 121.88(17) . . ?
N3 C35 H35 119.1 . . ?
C34 C35 H35 119.1 . . ?
C35 N3 C36 125.78(17) . . ?
C35 N3 H3N 117.1 . . ?
C36 N3 H3N 117.1 . . ?
C37 C36 C41 121.40(19) . . ?
C37 C36 N3 120.94(19) . . ?
C41 C36 N3 117.61(18) . . ?
C36 C37 C38 119.1(2) . . ?
C36 C37 H37 120.5 . . ?
C38 C37 H37 120.5 . . ?
C39 C38 C37 119.9(2) . . ?
C39 C38 H38 120.0 . . ?
C37 C38 H38 120.0 . . ?
C38 C39 C40 120.4(2) . . ?
C38 C39 H39 119.8 . . ?
C40 C39 H39 119.8 . . ?
C41 C40 C39 120.5(2) . . ?
C41 C40 H40 119.8 . . ?
C39 C40 H40 119.8 . . ?
C40 C41 C36 118.7(2) . . ?
C40 C41 H41 120.7 . . ?
C36 C41 H41 120.7 . . ?
O6 C42 H42A 109.5 . . ?
O6 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
O6 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N4 O7 La 97.96(10) . . ?
N4 O8 La 97.07(10) . . ?
O9 N4 O7 122.06(17) . . ?
O9 N4 O8 120.89(17) . . ?
O7 N4 O8 117.05(15) . . ?
N5 O10 La 95.15(9) . . ?
N5 O11 La 99.92(9) . . ?
O12 N5 O10 121.97(15) . . ?
O12 N5 O11 121.07(15) . . ?
O10 N5 O11 116.96(14) . . ?
N6 O13 La 97.25(10) . . ?
N6 O14 La 97.23(10) . . ?
O15 N6 O14 121.54(17) . . ?
O15 N6 O13 121.32(16) . . ?
O14 N6 O13 117.13(15) . . ?
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 O5 2.4597(13) . ?
La O3 2.4785(12) . ?
La O1 2.4991(12) . ?
La O11 2.6129(12) . ?
La O13 2.6580(13) . ?
La O14 2.6625(13) . ?
La O7 2.6704(13) . ?
La O8 2.6824(14) . ?
La O10 2.7215(13) . ?
La O6 2.8790(12) . ?
La O4 3.0201(14) . ?
La O2 3.0762(13) . ?
O1 C1 1.283(2) . ?
O2 C2 1.369(2) . ?
O2 C14 1.433(2) . ?
C1 C2 1.427(2) . ?
C1 C6 1.433(2) . ?
C2 C3 1.373(3) . ?
C3 C4 1.414(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.367(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.411(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.422(3) . ?
C7 N1 1.304(2) . ?
C7 H7 0.9500 . ?
N1 C8 1.426(2) . ?
N1 H1N 0.8800 . ?
C8 C13 1.385(3) . ?
C8 C9 1.391(3) . ?
C9 C10 1.380(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.372(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.378(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.385(3) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
O3 C15 1.293(2) . ?
O4 C16 1.374(2) . ?
O4 C28 1.438(2) . ?
C15 C20 1.419(2) . ?
C15 C16 1.430(2) . ?
C16 C17 1.369(3) . ?
C17 C18 1.409(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.363(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.431(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.409(3) . ?
C21 N2 1.313(2) . ?
C21 H21 0.9500 . ?
N2 C22 1.423(2) . ?
N2 H2N 0.8800 . ?
C22 C27 1.387(3) . ?
C22 C23 1.391(2) . ?
C23 C24 1.388(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.384(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.388(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.383(3) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
O5 C29 1.285(2) . ?
O6 C30 1.373(2) . ?
O6 C42 1.440(2) . ?
C29 C30 1.413(2) . ?
C29 C34 1.419(2) . ?
C30 C31 1.372(3) . ?
C31 C32 1.416(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.354(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.419(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.417(3) . ?
C35 N3 1.306(2) . ?
C35 H35 0.9500 . ?
N3 C36 1.421(2) . ?
N3 H3N 0.8800 . ?
C36 C37 1.382(3) . ?
C36 C41 1.389(3) . ?
C37 C38 1.395(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.375(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.386(4) . ?
C39 H39 0.9500 . ?
C40 C41 1.383(3) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
O7 N4 1.256(2) . ?
O8 N4 1.268(2) . ?
N4 O9 1.221(2) . ?
O10 N5 1.2614(19) . ?
O11 N5 1.2788(19) . ?
N5 O12 1.2264(19) . ?
O13 N6 1.271(2) . ?
O14 N6 1.263(2) . ?
N6 O15 1.225(2) . ?
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
N1 H1N O1 0.88 1.91 2.613(2) 135.4 .
N2 H2N O3 0.88 1.98 2.655(2) 133.0 .
N3 H3N O5 0.88 1.81 2.519(2) 136.3 .
