#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/89/2008918.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2008918
loop_
_publ_author_name
'Thuéry, Pierre'
'Nierlich, Martine'
'Charbonnel, Marie-Christine'
'Dognon, Jean-Pierre'
_publ_section_title
Bis[2-(2-ethoxyethyl)-N,N,N',N'-tetraethylmalondiamide-O¹,O³]tris(nitrato-O,O')lanthanum(III)
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1434
_journal_page_last               1436
_journal_paper_doi               10.1107/S0108270199008215
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[La (N1 O3)3 (C15 H30 N2 O3)2]'
_chemical_formula_sum            'C30 H60 La N7 O15'
_chemical_formula_weight         897.76
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 92.746(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.2868(6)
_cell_length_b                   30.877(2)
_cell_length_c                   11.9177(6)
_cell_measurement_reflns_used    17990
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      25.91
_cell_measurement_theta_min      2.16
_cell_volume                     4148.6(4)
_computing_cell_refinement       'HKL (Otwinowski & Minor, 1997)'
_computing_data_collection       'Kappa-CCD Software (Nonius, 1997)'
_computing_data_reduction        HKL
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 18
_diffrn_measurement_device       'Nonius Kappa-CCD'
_diffrn_measurement_method       'φ rotation scans with 2° steps'
_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  0.042
_diffrn_reflns_av_sigmaI/netI    0.028
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            17990
_diffrn_reflns_theta_max         25.91
_diffrn_reflns_theta_min         2.16
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    1.100
_exptl_absorpt_correction_T_max  0.73
_exptl_absorpt_correction_T_min  0.63
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(MULABS in PLATON; Spek, 1998)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1864
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.414
_refine_diff_density_min         -0.834
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.131
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     480
_refine_ls_number_reflns         5294
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.531
_refine_ls_restrained_S_obs      1.060
_refine_ls_R_factor_all          0.052
_refine_ls_R_factor_gt           0.035
_refine_ls_shift/su_max          -0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0297P)²+10.6890P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.120
_refine_ls_wR_factor_ref         0.076
_reflns_number_gt                4512
_reflns_number_total             5396
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            gs1046.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0297P)^2^+10.6890P] 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^)+(0.0297P)^2^+10.6890P] 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        4149(2)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2008918
_cod_database_fobs_code          2008918
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_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
La 1.48537(2) 0.648820(8) 0.12018(2) 0.02548(10) Uani d . 1 . La
O1 1.2809(3) 0.65348(9) 0.0279(3) 0.0338(8) Uani d . 1 . O
N1 1.0922(3) 0.65262(11) -0.0396(3) 0.0292(9) Uani d . 1 . N
C1 1.1787(4) 0.63796(13) 0.0303(4) 0.0274(11) Uani d . 1 . C
O2 1.3554(3) 0.58691(9) 0.1726(2) 0.0270(7) Uani d . 1 . O
N2 1.2630(3) 0.53279(11) 0.0772(3) 0.0311(9) Uani d . 1 . N
C2 1.1537(4) 0.60116(13) 0.1110(4) 0.0269(10) Uani d . 1 . C
H2A 1.0856(4) 0.58417(13) 0.0820(4) 0.032 Uiso calc R 1 . H
N3 1.3279(3) 0.70932(11) 0.4520(3) 0.0288(9) Uani d . 1 . N
O3 1.0876(3) 0.60425(10) 0.4161(3) 0.0372(8) Uani d . 1 . O
C3 1.2646(4) 0.57259(13) 0.1209(4) 0.0261(10) Uani d . 1 . C
O4 1.3984(3) 0.68584(9) 0.2883(2) 0.0294(7) Uani d . 1 . O
N4 1.6857(3) 0.65209(12) 0.4642(3) 0.0312(9) Uani d . 1 . N
C4 1.1655(5) 0.51421(15) 0.0059(4) 0.0367(12) Uani d . 1 . C
H4A 1.0903(5) 0.52481(15) 0.0308(4) 0.044 Uiso calc R 1 . H
H4B 1.1661(5) 0.48293(15) 0.0135(4) 0.044 Uiso calc R 1 . H
O5 1.5904(3) 0.63032(10) 0.3047(3) 0.0320(7) Uani d . 1 . O
N5 1.4680(4) 0.63485(15) -0.1322(4) 0.0466(12) Uani d . 1 . N
C5 1.1774(6) 0.5261(2) -0.1166(4) 0.0511(15) Uani d . 1 . C
H5A 1.1130(6) 0.5136(2) -0.1610(4) 0.077 Uiso calc R 1 . H
H5B 1.2513(6) 0.5153(2) -0.1417(4) 0.077 Uiso calc R 1 . H
H5C 1.1753(6) 0.5571(2) -0.1245(4) 0.077 Uiso calc R 1 . H
O6 1.3562(3) 0.53555(10) 0.5234(3) 0.0362(8) Uani d . 1 . O
N6 1.4976(4) 0.74764(12) 0.1139(3) 0.0327(10) Uani d . 1 . N
C6 1.3693(5) 0.5050(2) 0.0936(5) 0.0419(13) Uani d . 1 . C
H6A 1.4392(5) 0.5231(2) 0.1037(5) 0.050 Uiso calc R 1 . H
H6B 1.3781(5) 0.4873(2) 0.0272(5) 0.050 Uiso calc R 1 . H
N7 1.7205(4) 0.59882(12) 0.1149(3) 0.0349(10) Uani d . 1 . N
O7 1.4590(4) 0.60294(11) -0.0672(3) 0.0489(10) Uani d . 1 . O
C7 1.3596(5) 0.4760(2) 0.1946(5) 0.055(2) Uani d . 1 . C
H7A 1.4295(5) 0.4584(2) 0.2034(5) 0.083 Uiso calc R 1 . H
H7B 1.2911(5) 0.4578(2) 0.1842(5) 0.083 Uiso calc R 1 . H
H7C 1.3521(5) 0.4935(2) 0.2605(5) 0.083 Uiso calc R 1 . H
O8 1.5114(3) 0.66958(12) -0.0896(3) 0.0465(9) Uani d . 1 . O
C8 0.9652(4) 0.64293(15) -0.0285(4) 0.0335(11) Uani d . 1 . C
H8A 0.9198(4) 0.66934(15) -0.0403(4) 0.040 Uiso calc R 1 . H
H8B 0.9533(4) 0.63301(15) 0.0474(4) 0.040 Uiso calc R 1 . H
O9 1.4356(5) 0.63320(14) -0.2323(3) 0.0722(13) Uani d . 1 . O
C9 0.9185(5) 0.6088(2) -0.1109(4) 0.0463(14) Uani d . 1 . C
H9A 0.8359(5) 0.6038(2) -0.1000(4) 0.069 Uiso calc R 1 . H
H9B 0.9618(5) 0.5824(2) -0.0986(4) 0.069 Uiso calc R 1 . H
H9C 0.9282(5) 0.6187(2) -0.1863(4) 0.069 Uiso calc R 1 . H
C10 1.1207(5) 0.6855(2) -0.1243(4) 0.0378(12) Uani d . 1 . C
H10A 1.0645(5) 0.6830(2) -0.1882(4) 0.045 Uiso calc R 1 . H
H10B 1.1992(5) 0.6798(2) -0.1506(4) 0.045 Uiso calc R 1 . H
O10 1.4057(3) 0.72846(10) 0.0766(3) 0.0346(8) Uani d . 1 . O
O11 1.5884(3) 0.72414(10) 0.1406(3) 0.0346(8) Uani d . 1 . O
C11 1.1169(5) 0.7312(2) -0.0781(5) 0.0466(14) Uani d . 1 . C
H11A 1.1358(5) 0.7514(2) -0.1358(5) 0.070 Uiso calc R 1 . H
H11B 1.1736(5) 0.7339(2) -0.0158(5) 0.070 Uiso calc R 1 . H
H11C 1.0389(5) 0.7372(2) -0.0533(5) 0.070 Uiso calc R 1 . H
O12 1.5013(3) 0.78757(10) 0.1239(3) 0.0432(9) Uani d . 1 . O
C12 1.1286(4) 0.61994(14) 0.2276(4) 0.0299(11) Uani d . 1 . C
H12A 1.1988(4) 0.63488(14) 0.2577(4) 0.036 Uiso calc R 1 . H
H12B 1.0648(4) 0.64091(14) 0.2196(4) 0.036 Uiso calc R 1 . H
O13 1.6240(3) 0.57787(10) 0.1185(3) 0.0384(8) Uani d . 1 . O
C13 1.0947(5) 0.5850(2) 0.3091(4) 0.0357(12) Uani d . 1 . C
H13A 1.0188(5) 0.5725(2) 0.2853(4) 0.043 Uiso calc R 1 . H
H13B 1.1539(5) 0.5622(2) 0.3118(4) 0.043 Uiso calc R 1 . H
O14 1.7124(3) 0.63916(10) 0.0918(3) 0.0359(8) Uani d . 1 . O
C14 1.0612(5) 0.5734(2) 0.5004(4) 0.0449(13) Uani d . 1 . C
H14A 1.1124(5) 0.5483(2) 0.4952(4) 0.054 Uiso calc R 1 . H
H14B 0.9795(5) 0.5639(2) 0.4900(4) 0.054 Uiso calc R 1 . H
O15 1.8177(3) 0.58112(11) 0.1325(3) 0.0420(9) Uani d . 1 . O
C15 1.0806(6) 0.5946(2) 0.6139(4) 0.058(2) Uani d . 1 . C
H15A 1.057(3) 0.5751(5) 0.6713(5) 0.087 Uiso calc R 1 . H
H15B 1.034(3) 0.6206(7) 0.6163(13) 0.087 Uiso calc R 1 . H
H15C 1.1630(8) 0.6015(12) 0.6263(15) 0.087 Uiso calc R 1 . H
C16 1.3944(4) 0.68265(13) 0.3938(4) 0.0278(10) Uani d . 1 . C
C17 1.4658(4) 0.64733(14) 0.4560(4) 0.0262(10) Uani d . 1 . C
H17A 1.4776(4) 0.65538(14) 0.5353(4) 0.031 Uiso calc R 1 . H
C18 1.5855(4) 0.64296(13) 0.4046(4) 0.0289(11) Uani d . 1 . C
C19 1.8014(4) 0.64574(15) 0.4119(4) 0.0349(11) Uani d . 1 . C
H19A 1.7960(4) 0.62110(15) 0.3614(4) 0.042 Uiso calc R 1 . H
H19B 1.8622(4) 0.63954(15) 0.4699(4) 0.042 Uiso calc R 1 . H
C20 1.8362(4) 0.6856(2) 0.3471(5) 0.0395(12) Uani d . 1 . C
H20A 1.9110(4) 0.6807(2) 0.3142(5) 0.059 Uiso calc R 1 . H
H20B 1.8429(4) 0.7099(2) 0.3973(5) 0.059 Uiso calc R 1 . H
H20C 1.7766(4) 0.6915(2) 0.2889(5) 0.059 Uiso calc R 1 . H
C21 1.6940(5) 0.6717(2) 0.5781(4) 0.0435(13) Uani d . 1 . C
H21A 1.6230(5) 0.6885(2) 0.5899(4) 0.052 Uiso calc R 1 . H
H21B 1.7615(5) 0.6911(2) 0.5841(4) 0.052 Uiso calc R 1 . H
C22 1.7075(6) 0.6373(2) 0.6667(5) 0.061(2) Uani d . 1 . C
H22A 1.7126(6) 0.6506(2) 0.7396(5) 0.092 Uiso calc R 1 . H
H22B 1.7784(6) 0.6209(2) 0.6557(5) 0.092 Uiso calc R 1 . H
H22C 1.6401(6) 0.6183(2) 0.6615(5) 0.092 Uiso calc R 1 . H
C23 1.2662(4) 0.74583(14) 0.3933(4) 0.0351(12) Uani d . 1 . C
H23A 1.3157(4) 0.75673(14) 0.3352(4) 0.042 Uiso calc R 1 . H
H23B 1.2551(4) 0.76908(14) 0.4465(4) 0.042 Uiso calc R 1 . H
C24 1.1471(5) 0.7329(2) 0.3406(5) 0.0492(15) Uani d . 1 . C
H24A 1.1107(5) 0.7575(2) 0.3037(5) 0.074 Uiso calc R 1 . H
H24B 1.0971(5) 0.7226(2) 0.3979(5) 0.074 Uiso calc R 1 . H
H24C 1.1578(5) 0.7103(2) 0.2867(5) 0.074 Uiso calc R 1 . H
C25 1.3027(5) 0.7038(2) 0.5712(4) 0.0364(12) Uani d . 1 . C
H25A 1.3185(5) 0.6739(2) 0.5927(4) 0.044 Uiso calc R 1 . H
H25B 1.2192(5) 0.7093(2) 0.5806(4) 0.044 Uiso calc R 1 . H
C26 1.3757(5) 0.7334(2) 0.6487(4) 0.0496(14) Uani d . 1 . C
H26A 1.3556(5) 0.7284(2) 0.7249(4) 0.074 Uiso calc R 1 . H
H26B 1.3593(5) 0.7630(2) 0.6289(4) 0.074 Uiso calc R 1 . H
H26C 1.4585(5) 0.7276(2) 0.6412(4) 0.074 Uiso calc R 1 . H
C27 1.3944(4) 0.60458(14) 0.4467(4) 0.0313(11) Uani d . 1 . C
H27A 1.3109(4) 0.61092(14) 0.4541(4) 0.038 Uiso calc R 1 . H
H27B 1.4034(4) 0.59212(14) 0.3729(4) 0.038 Uiso calc R 1 . H
C28 1.4337(4) 0.57171(14) 0.5353(4) 0.0329(11) Uani d . 1 . C
H28A 1.5149(4) 0.56284(14) 0.5247(4) 0.039 Uiso calc R 1 . H
H28B 1.4296(4) 0.58415(14) 0.6097(4) 0.039 Uiso calc R 1 . H
C29 1.3731(5) 0.50565(15) 0.6141(4) 0.0390(12) Uani d . 1 . C
H29A 1.3695(5) 0.52082(15) 0.6851(4) 0.047 Uiso calc R 1 . H
H29B 1.4505(5) 0.49215(15) 0.6113(4) 0.047 Uiso calc R 1 . H
C30 1.2778(5) 0.4716(2) 0.6052(5) 0.0468(14) Uani d . 1 . C
H30A 1.2019(6) 0.4848(2) 0.614(3) 0.070 Uiso calc R 1 . H
H30B 1.2921(18) 0.4503(6) 0.6629(19) 0.070 Uiso calc R 1 . H
H30C 1.279(2) 0.4579(8) 0.5329(12) 0.070 Uiso calc R 1 . H
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_publ_flag
O1 La O2 67.47(10) yes
O2 La O4 83.91(10) yes
O4 La O5 66.22(10) yes
O5 La O1 141.35(10) yes
O2 La O5 82.28(10) ?
O1 La O4 86.46(10) ?
O2 La O11 157.06(10) ?
O1 La O11 112.71(10) ?
O5 La O11 86.07(10) ?
O4 La O11 73.31(10) ?
O2 La O8 121.33(10) ?
O1 La O8 73.13(11) ?
O5 La O8 145.43(11) ?
O4 La O8 135.16(10) ?
O11 La O8 78.47(11) ?
O2 La O14 122.23(9) ?
O1 La O14 146.52(11) ?
O5 La O14 70.34(10) ?
O4 La O14 124.75(10) ?
O11 La O14 71.26(10) ?
O8 La O14 75.43(11) ?
O2 La O7 76.06(11) ?
O1 La O7 66.28(11) ?
O5 La O7 130.18(11) ?
O4 La O7 150.70(11) ?
O11 La O7 125.97(11) ?
O7 La O8 48.50(11) yes
O14 La O7 84.33(11) ?
O2 La O10 123.86(10) ?
O1 La O10 64.34(9) ?
O5 La O10 121.44(10) ?
O4 La O10 66.36(10) ?
O10 La O11 48.60(10) yes
O8 La O10 68.82(11) ?
O14 La O10 113.81(10) ?
O7 La O10 107.83(10) ?
O2 La O13 74.24(10) ?
O1 La O13 124.40(10) ?
O5 La O13 64.64(10) ?
O4 La O13 128.14(10) ?
O11 La O13 118.03(10) ?
O8 La O13 95.77(11) ?
O13 La O14 48.22(10) yes
O7 La O13 66.45(11) ?
O10 La O13 160.29(10) ?
O2 La N5 97.34(12) ?
O1 La N5 63.88(12) ?
O5 La N5 147.14(11) ?
O4 La N5 146.62(11) ?
O11 La N5 103.10(12) ?
O8 La N5 24.65(12) ?
O14 La N5 82.71(12) ?
O7 La N5 24.42(11) ?
O10 La N5 86.13(11) ?
O13 La N5 83.52(11) ?
O2 La N6 142.69(10) ?
O1 La N6 88.49(10) ?
O5 La N6 103.21(10) ?
O4 La N6 65.81(10) ?
O11 La N6 24.59(10) ?
O8 La N6 73.98(11) ?
O14 La N6 93.72(10) ?
O7 La N6 121.10(11) ?
O10 La N6 24.16(9) ?
O13 La N6 141.75(10) ?
N5 La N6 96.79(11) ?
C1 O1 La 142.8(3) ?
C1 N1 C10 118.9(4) ?
C1 N1 C8 124.1(4) ?
C10 N1 C8 116.4(4) ?
O1 C1 N1 120.3(4) ?
O1 C1 C2 120.0(4) ?
N1 C1 C2 119.7(4) ?
C3 O2 La 128.5(3) ?
C3 N2 C4 125.4(4) ?
C3 N2 C6 119.1(4) ?
C4 N2 C6 115.4(4) ?
C1 C2 C3 107.6(4) ?
C1 C2 C12 109.6(3) ?
C3 C2 C12 109.3(4) ?
C16 N3 C25 124.8(4) ?
C16 N3 C23 119.2(4) ?
C25 N3 C23 115.9(4) ?
C13 O3 C14 112.2(4) ?
O2 C3 N2 120.8(4) ?
O2 C3 C2 118.8(4) ?
N2 C3 C2 120.3(4) ?
C16 O4 La 141.4(3) ?
C18 N4 C21 125.9(4) ?
C18 N4 C19 119.2(4) ?
C21 N4 C19 114.8(4) ?
N2 C4 C5 111.3(4) ?
C18 O5 La 135.9(3) ?
O9 N5 O7 122.3(5) ?
O9 N5 O8 120.8(5) ?
O7 N5 O8 117.0(4) ?
O9 N5 La 165.4(4) ?
O7 N5 La 60.3(2) ?
O8 N5 La 58.7(2) ?
C28 O6 C29 111.9(4) ?
O12 N6 O10 121.7(4) ?
O12 N6 O11 121.1(4) ?
O10 N6 O11 117.2(4) ?
O12 N6 La 173.0(3) ?
O10 N6 La 60.1(2) ?
O11 N6 La 57.7(2) ?
N2 C6 C7 111.1(4) ?
O15 N7 O13 121.7(4) ?
O15 N7 O14 121.5(4) ?
O13 N7 O14 116.8(4) ?
N5 O7 La 95.2(3) ?
N5 O8 La 96.7(3) ?
N1 C8 C9 113.0(4) ?
N1 C10 C11 112.3(4) ?
N6 O10 La 95.8(2) ?
N6 O11 La 97.7(2) ?
C13 C12 C2 111.9(4) ?
N7 O13 La 94.9(2) ?
O3 C13 C12 107.8(4) ?
N7 O14 La 98.3(3) ?
O3 C14 C15 108.4(4) ?
O4 C16 N3 121.2(4) ?
O4 C16 C17 119.7(4) ?
N3 C16 C17 119.1(4) ?
C18 C17 C16 109.1(4) ?
C18 C17 C27 111.5(4) ?
C16 C17 C27 108.2(4) ?
O5 C18 N4 119.6(4) ?
O5 C18 C17 119.5(4) ?
N4 C18 C17 120.9(4) ?
N4 C19 C20 111.1(4) ?
N4 C21 C22 110.8(4) ?
N3 C23 C24 112.5(4) ?
N3 C25 C26 113.1(4) ?
C28 C27 C17 112.8(4) ?
O6 C28 C27 107.3(4) ?
O6 C29 C30 109.2(4) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
La O1 . 2.512(3) yes
La O2 . 2.507(3) yes
La O4 . 2.544(3) yes
La O5 . 2.514(3) yes
La O7 . 2.649(3) yes
La O8 . 2.611(3) yes
La O10 . 2.661(3) yes
La O11 . 2.606(3) yes
La O13 . 2.692(3) yes
La O14 . 2.617(3) yes
La N5 . 3.036(5) ?
La N6 . 3.055(4) ?
O1 C1 . 1.251(5) ?
N1 C1 . 1.332(6) ?
N1 C10 . 1.477(6) ?
N1 C8 . 1.477(6) ?
C1 C2 . 1.524(6) ?
O2 C3 . 1.252(5) ?
N2 C3 . 1.335(6) ?
N2 C4 . 1.474(6) ?
N2 C6 . 1.480(6) ?
C2 C3 . 1.531(6) ?
C2 C12 . 1.545(6) ?
N3 C16 . 1.332(6) ?
N3 C25 . 1.472(6) ?
N3 C23 . 1.483(6) ?
O3 C13 . 1.413(5) ?
O3 C14 . 1.426(6) ?
O4 C16 . 1.264(5) ?
N4 C18 . 1.337(6) ?
N4 C21 . 1.485(6) ?
N4 C19 . 1.487(6) ?
C4 C5 . 1.517(7) ?
O5 C18 . 1.256(5) ?
N5 O9 . 1.232(6) ?
N5 O7 . 1.260(5) ?
N5 O8 . 1.275(6) ?
O6 C28 . 1.421(5) ?
O6 C29 . 1.428(5) ?
N6 O12 . 1.239(5) ?
N6 O10 . 1.257(5) ?
N6 O11 . 1.283(5) ?
C6 C7 . 1.507(8) ?
N7 O15 . 1.234(5) ?
N7 O13 . 1.270(5) ?
N7 O14 . 1.278(5) ?
C8 C9 . 1.517(7) ?
C10 C11 . 1.516(7) ?
C12 C13 . 1.512(6) ?
C14 C15 . 1.509(8) ?
C16 C17 . 1.527(6) ?
C17 C18 . 1.515(6) ?
C17 C27 . 1.548(6) ?
C19 C20 . 1.515(7) ?
C21 C22 . 1.500(7) ?
C23 C24 . 1.510(7) ?
C25 C26 . 1.516(7) ?
C27 C28 . 1.515(6) ?
C29 C30 . 1.504(7) ?
