#------------------------------------------------------------------------------
#$Date: 2016-02-21 02:03:34 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/20/2232091.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_2232091
loop_
_publ_author_name
'Shen, Jin-Bei'
'Liu, Jia-Lu'
'Zhao, Guo-Liang'
_publ_section_title
;
 Tetrakis(μ₂-2-phenoxypropionato)-κ³O,O':O';κ³O:O,O';κ⁴O:O'-bis[(1,10-phenanthroline-κ²N,N')(2-phenoxypropionato-κ²O,O')lanthanum(III)]
;
_journal_coeditor_code           WM2525
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1358
_journal_paper_doi               10.1107/S1600536811036117
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[La2 (C9 H9 O3)6 (C12 H8 N2)2]'
_chemical_formula_moiety         'C78 H70 La2 N4 O18'
_chemical_formula_sum            'C78 H70 La2 N4 O18'
_chemical_formula_weight         1629.20
_chemical_name_systematic
;
Tetrakis(μ₂-2-phenoxypropionato)-κ³O,O':O';\
κ³O:O,O';κ⁴O:O'-bis[(1,10-\
phenanthroline-κ²N,N')(2-phenoxypropionato-\
κ²O,O')lanthanum(III)]
;
_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                 119.96100(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.5474(2)
_cell_length_b                   25.9919(4)
_cell_length_c                   13.9632(2)
_cell_measurement_reflns_used    9919
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.57
_cell_volume                     3630.85(10)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics
'XP in SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_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  0.0323
_diffrn_reflns_av_sigmaI/netI    0.0187
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            49259
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.57
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.234
_exptl_absorpt_correction_T_max  0.907
_exptl_absorpt_correction_T_min  0.791
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1648
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.423
_refine_diff_density_min         -0.270
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     464
_refine_ls_number_reflns         6395
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0287
_refine_ls_R_factor_gt           0.0216
_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)+(0.0188P)²+1.8205P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0471
_refine_ls_wR_factor_ref         0.0498
_reflns_number_gt                5484
_reflns_number_total             6395
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            wm2525.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2232091
_cod_database_fobs_code          2232091
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_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_symmetry_multiplicity
La La1 -0.045539(11) 0.002779(4) 0.837031(9) 0.03066(5) Uani d . 1 1
O O1 0.16892(15) -0.07028(5) 1.12124(12) 0.0432(4) Uani d . 1 1
O O2 0.08493(16) -0.07409(6) 0.93843(13) 0.0477(4) Uani d . 1 1
O O3 0.32482(17) -0.15522(6) 1.15316(15) 0.0585(5) Uani d . 1 1
O O4 -0.12480(14) -0.03224(6) 0.97813(12) 0.0402(3) Uani d . 1 1
O O5 -0.26299(14) -0.04358(6) 0.80046(12) 0.0419(4) Uani d . 1 1
O O6 -0.41270(15) -0.11094(6) 0.84679(14) 0.0508(4) Uani d . 1 1
O O7 0.13101(18) 0.01594(6) 0.77999(15) 0.0539(4) Uani d . 1 1
O O8 0.03697(16) 0.08693(6) 0.79428(13) 0.0469(4) Uani d . 1 1
O O9 0.10207(19) 0.13569(6) 0.65043(15) 0.0611(5) Uani d . 1 1
N N1 -0.13093(18) -0.06866(7) 0.67346(15) 0.0384(4) Uani d . 1 1
N N2 -0.22177(17) 0.03015(7) 0.63058(14) 0.0386(4) Uani d . 1 1
C C1 0.1576(2) -0.08966(8) 1.03531(18) 0.0388(5) Uani d . 1 1
C C2 0.2392(2) -0.13775(9) 1.0442(2) 0.0469(6) Uani d . 1 1
H H2A 0.1767 -0.1655 1.0027 0.056 Uiso calc R 1 1
C C3 0.3249(3) -0.12750(12) 0.9929(3) 0.0753(9) Uani d . 1 1
H H3A 0.3746 -0.1579 0.9976 0.113 Uiso calc R 1 1
H H3B 0.3857 -0.0999 1.0316 0.113 Uiso calc R 1 1
H H3C 0.2690 -0.1182 0.9167 0.113 Uiso calc R 1 1
C C4 0.2729(3) -0.18288(9) 1.2063(2) 0.0562(7) Uani d . 1 1
C C5 0.3679(4) -0.20955(11) 1.2977(3) 0.0836(10) Uani d . 1 1
H H5A 0.4571 -0.2090 1.3158 0.100 Uiso calc R 1 1
C C6 0.3297(6) -0.23655(16) 1.3608(4) 0.1232(17) Uani d . 1 1
H H6A 0.3934 -0.2543 1.4226 0.148 Uiso calc R 1 1
C C7 0.1985(7) -0.23783(16) 1.3342(5) 0.129(2) Uani d . 1 1
H H7A 0.1733 -0.2566 1.3775 0.155 Uiso calc R 1 1
C C8 0.1053(5) -0.21172(13) 1.2447(4) 0.1064(14) Uani d . 1 1
H H8A 0.0164 -0.2124 1.2275 0.128 Uiso calc R 1 1
C C9 0.1410(3) -0.18421(10) 1.1789(3) 0.0700(8) Uani d . 1 1
H H9A 0.0766 -0.1668 1.1169 0.084 Uiso calc R 1 1
C C10 -0.2338(2) -0.04873(7) 0.89805(17) 0.0336(5) Uani d . 1 1
C C11 -0.3315(2) -0.07362(8) 0.92705(19) 0.0426(5) Uani d . 1 1
H H11A -0.2818 -0.0901 0.9998 0.051 Uiso calc R 1 1
C C12 -0.4243(3) -0.03338(11) 0.9295(2) 0.0622(7) Uani d . 1 1
H H12A -0.4838 -0.0492 0.9502 0.093 Uiso calc R 1 1
H H12B -0.4753 -0.0182 0.8576 0.093 Uiso calc R 1 1
H H12C -0.3728 -0.0072 0.9824 0.093 Uiso calc R 1 1
C C13 -0.3508(3) -0.15388(9) 0.8368(2) 0.0543(6) Uani d . 1 1
C C14 -0.2204(3) -0.16687(11) 0.9085(3) 0.0957(12) Uani d . 1 1
H H14A -0.1666 -0.1456 0.9680 0.115 Uiso calc R 1 1
C C15 -0.1698(4) -0.21173(13) 0.8913(4) 0.1262(18) Uani d . 1 1
H H15A -0.0817 -0.2207 0.9406 0.151 Uiso calc R 1 1
C C16 -0.2450(4) -0.24310(13) 0.8045(4) 0.1125(14) Uani d . 1 1
H H16A -0.2092 -0.2733 0.7945 0.135 Uiso calc R 1 1
C C17 -0.3740(4) -0.22960(13) 0.7319(3) 0.0987(12) Uani d . 1 1
H H17A -0.4260 -0.2504 0.6711 0.118 Uiso calc R 1 1
C C18 -0.4282(3) -0.18511(11) 0.7482(3) 0.0731(8) Uani d . 1 1
H H18A -0.5167 -0.1765 0.6992 0.088 Uiso calc R 1 1
C C19 0.1091(2) 0.06325(9) 0.76581(18) 0.0423(5) Uani d . 1 1
C C20 0.1801(3) 0.09372(10) 0.7160(2) 0.0541(6) Uani d . 1 1
H H20A 0.2012 0.0708 0.6711 0.065 Uiso calc R 1 1
C C21 0.3084(3) 0.11672(13) 0.8086(3) 0.0788(9) Uani d . 1 1
H H21A 0.3536 0.1354 0.7776 0.118 Uiso calc R 1 1
H H21B 0.3653 0.0896 0.8551 0.118 Uiso calc R 1 1
H H21C 0.2874 0.1396 0.8517 0.118 Uiso calc R 1 1
C C22 -0.0049(3) 0.12582(10) 0.5477(2) 0.0522(6) Uani d . 1 1
C C23 -0.0762(3) 0.16847(11) 0.4894(3) 0.0671(8) Uani d . 1 1
H H23A -0.0526 0.2008 0.5220 0.081 Uiso calc R 1 1
C C24 -0.1811(3) 0.16356(14) 0.3843(3) 0.0787(9) Uani d . 1 1
H H24A -0.2277 0.1927 0.3456 0.094 Uiso calc R 1 1
C C25 -0.2186(3) 0.11626(15) 0.3350(3) 0.0769(9) Uani d . 1 1
H H25A -0.2904 0.1131 0.2635 0.092 Uiso calc R 1 1
C C26 -0.1482(3) 0.07340(13) 0.3930(3) 0.0713(8) Uani d . 1 1
H H26A -0.1726 0.0411 0.3601 0.086 Uiso calc R 1 1
C C27 -0.0417(3) 0.07780(11) 0.4999(2) 0.0587(7) Uani d . 1 1
H H27A 0.0045 0.0487 0.5390 0.070 Uiso calc R 1 1
C C28 -0.2633(2) 0.07851(9) 0.60777(19) 0.0467(6) Uani d . 1 1
H H28A -0.2187 0.1033 0.6621 0.056 Uiso calc R 1 1
C C29 -0.3703(2) 0.09422(10) 0.5067(2) 0.0506(6) Uani d . 1 1
H H29A -0.3956 0.1286 0.4944 0.061 Uiso calc R 1 1
C C30 -0.4368(2) 0.05872(10) 0.4267(2) 0.0507(6) Uani d . 1 1
H H30A -0.5090 0.0685 0.3591 0.061 Uiso calc R 1 1
C C31 -0.4619(2) -0.03281(10) 0.36706(19) 0.0511(6) Uani d . 1 1
H H31A -0.5358 -0.0248 0.2990 0.061 Uiso calc R 1 1
C C32 -0.4192(2) -0.08167(11) 0.3885(2) 0.0536(6) Uani d . 1 1
H H32A -0.4646 -0.1069 0.3354 0.064 Uiso calc R 1 1
C C33 -0.2550(3) -0.14596(10) 0.5166(2) 0.0586(7) Uani d . 1 1
H H33A -0.2959 -0.1721 0.4649 0.070 Uiso calc R 1 1
C C34 -0.1459(3) -0.15638(10) 0.6167(2) 0.0604(7) Uani d . 1 1
H H34A -0.1111 -0.1895 0.6339 0.072 Uiso calc R 1 1
C C35 -0.0873(2) -0.11664(9) 0.6929(2) 0.0501(6) Uani d . 1 1
H H35A -0.0133 -0.1243 0.7612 0.060 Uiso calc R 1 1
C C36 -0.3052(2) -0.09571(9) 0.49169(19) 0.0451(5) Uani d . 1 1
C C37 -0.2389(2) -0.05781(8) 0.57307(17) 0.0373(5) Uani d . 1 1
C C38 -0.3965(2) 0.00714(9) 0.44617(18) 0.0419(5) Uani d . 1 1
C C39 -0.2861(2) -0.00566(8) 0.55023(17) 0.0363(5) Uani d . 1 1
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'
La La -0.2871 2.4523 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O4 La1 O2 3_557 . 73.25(5)
O4 La1 O1 3_557 3_557 77.73(5)
O2 La1 O1 . 3_557 133.32(5)
O4 La1 O7 3_557 . 86.62(5)
O2 La1 O7 . . 86.21(5)
O1 La1 O7 3_557 . 127.85(5)
O4 La1 O8 3_557 . 77.52(5)
O2 La1 O8 . . 128.94(5)
O1 La1 O8 3_557 . 77.18(5)
O7 La1 O8 . . 50.81(5)
O4 La1 O5 3_557 . 122.63(5)
O2 La1 O5 . . 89.45(5)
O1 La1 O5 3_557 . 76.37(5)
O7 La1 O5 . . 147.66(5)
O8 La1 O5 . . 141.55(5)
O4 La1 N2 3_557 . 146.20(5)
O2 La1 N2 . . 138.74(5)
O1 La1 N2 3_557 . 81.31(5)
O7 La1 N2 . . 85.65(6)
O8 La1 N2 . . 72.13(5)
O5 La1 N2 . . 76.70(5)
O4 La1 O4 3_557 . 74.05(5)
O2 La1 O4 . . 69.11(5)
O1 La1 O4 3_557 . 68.19(5)
O7 La1 O4 . . 152.00(5)
O8 La1 O4 . . 138.83(5)
O5 La1 O4 . . 48.89(4)
N2 La1 O4 . . 121.56(5)
O4 La1 N1 3_557 . 149.22(5)
O2 La1 N1 . . 77.94(5)
O1 La1 N1 3_557 . 131.61(5)
O7 La1 N1 . . 80.83(5)
O8 La1 N1 . . 114.01(5)
O5 La1 N1 . . 66.93(5)
N2 La1 N1 . . 60.83(5)
O4 La1 N1 . . 105.60(5)
O4 La1 C19 3_557 . 83.36(6)
O2 La1 C19 . . 109.27(6)
O1 La1 C19 3_557 . 102.66(6)
O7 La1 C19 . . 25.50(6)
O8 La1 C19 . . 25.49(6)
O5 La1 C19 . . 152.18(6)
N2 La1 C19 . . 75.69(6)
O4 La1 C19 . . 156.89(6)
N1 La1 C19 . . 96.27(6)
O4 La1 C10 3_557 . 98.82(5)
O2 La1 C10 . . 78.40(5)
O1 La1 C10 3_557 . 70.81(5)
O7 La1 C10 . . 161.34(5)
O8 La1 C10 . . 147.77(5)
O5 La1 C10 . . 24.00(5)
N2 La1 C10 . . 98.94(5)
O4 La1 C10 . . 24.90(5)
N1 La1 C10 . . 85.64(5)
C19 La1 C10 . . 172.32(6)
O4 La1 La1 3_557 3_557 39.13(3)
O2 La1 La1 . 3_557 66.08(4)
O1 La1 La1 3_557 3_557 68.26(3)
O7 La1 La1 . 3_557 122.98(4)
O8 La1 La1 . 3_557 111.44(4)
O5 La1 La1 . 3_557 83.66(3)
N2 La1 La1 . 3_557 146.95(4)
O4 La1 La1 . 3_557 34.92(3)
N1 La1 La1 . 3_557 133.47(4)
C19 La1 La1 . 3_557 122.33(5)
C10 La1 La1 . 3_557 59.73(4)
C1 O1 La1 . 3_557 135.11(14)
C1 O2 La1 . . 140.12(14)
C4 O3 C2 . . 119.5(2)
C10 O4 La1 . 3_557 161.96(13)
C10 O4 La1 . . 91.12(12)
La1 O4 La1 3_557 . 105.95(5)
C10 O5 La1 . . 97.42(12)
C13 O6 C11 . . 117.61(18)
C19 O7 La1 . . 92.95(14)
C19 O8 La1 . . 92.19(13)
C22 O9 C20 . . 118.8(2)
C35 N1 C37 . . 117.79(19)
C35 N1 La1 . . 122.08(15)
C37 N1 La1 . . 119.01(13)
C28 N2 C39 . . 117.91(19)
C28 N2 La1 . . 120.14(15)
C39 N2 La1 . . 121.20(13)
O1 C1 O2 . . 127.0(2)
O1 C1 C2 . . 119.1(2)
O2 C1 C2 . . 113.88(19)
O3 C2 C3 . . 107.2(2)
O3 C2 C1 . . 114.88(19)
C3 C2 C1 . . 109.9(2)
O3 C2 H2A . . 108.2
C3 C2 H2A . . 108.2
C1 C2 H2A . . 108.2
C2 C3 H3A . . 109.5
C2 C3 H3B . . 109.5
H3A C3 H3B . . 109.5
C2 C3 H3C . . 109.5
H3A C3 H3C . . 109.5
H3B C3 H3C . . 109.5
O3 C4 C9 . . 126.0(2)
O3 C4 C5 . . 113.8(3)
C9 C4 C5 . . 120.2(3)
C6 C5 C4 . . 119.4(4)
C6 C5 H5A . . 120.3
C4 C5 H5A . . 120.3
C5 C6 C7 . . 120.6(4)
C5 C6 H6A . . 119.7
C7 C6 H6A . . 119.7
C8 C7 C6 . . 120.0(4)
C8 C7 H7A . . 120.0
C6 C7 H7A . . 120.0
C7 C8 C9 . . 120.6(4)
C7 C8 H8A . . 119.7
C9 C8 H8A . . 119.7
C4 C9 C8 . . 119.1(3)
C4 C9 H9A . . 120.5
C8 C9 H9A . . 120.5
O5 C10 O4 . . 122.56(19)
O5 C10 C11 . . 120.63(19)
O4 C10 C11 . . 116.77(19)
O5 C10 La1 . . 58.59(10)
O4 C10 La1 . . 63.98(10)
C11 C10 La1 . . 178.48(15)
O6 C11 C12 . . 107.11(19)
O6 C11 C10 . . 111.40(18)
C12 C11 C10 . . 109.92(19)
O6 C11 H11A . . 109.5
C12 C11 H11A . . 109.5
C10 C11 H11A . . 109.5
C11 C12 H12A . . 109.5
C11 C12 H12B . . 109.5
H12A C12 H12B . . 109.5
C11 C12 H12C . . 109.5
H12A C12 H12C . . 109.5
H12B C12 H12C . . 109.5
O6 C13 C18 . . 115.9(2)
O6 C13 C14 . . 124.5(3)
C18 C13 C14 . . 119.7(3)
C13 C14 C15 . . 119.2(3)
C13 C14 H14A . . 120.4
C15 C14 H14A . . 120.4
C16 C15 C14 . . 121.8(4)
C16 C15 H15A . . 119.1
C14 C15 H15A . . 119.1
C15 C16 C17 . . 118.9(3)
C15 C16 H16A . . 120.5
C17 C16 H16A . . 120.5
C16 C17 C18 . . 120.5(3)
C16 C17 H17A . . 119.8
C18 C17 H17A . . 119.8
C13 C18 C17 . . 119.8(3)
C13 C18 H18A . . 120.1
C17 C18 H18A . . 120.1
O8 C19 O7 . . 123.2(2)
O8 C19 C20 . . 118.8(2)
O7 C19 C20 . . 117.9(2)
O8 C19 La1 . . 62.32(11)
O7 C19 La1 . . 61.55(12)
C20 C19 La1 . . 174.12(16)
O9 C20 C21 . . 106.3(2)
O9 C20 C19 . . 112.2(2)
C21 C20 C19 . . 109.4(2)
O9 C20 H20A . . 109.6
C21 C20 H20A . . 109.6
C19 C20 H20A . . 109.6
C20 C21 H21A . . 109.5
C20 C21 H21B . . 109.5
H21A C21 H21B . . 109.5
C20 C21 H21C . . 109.5
H21A C21 H21C . . 109.5
H21B C21 H21C . . 109.5
O9 C22 C23 . . 115.3(2)
O9 C22 C27 . . 125.1(2)
C23 C22 C27 . . 119.6(3)
C24 C23 C22 . . 120.5(3)
C24 C23 H23A . . 119.8
C22 C23 H23A . . 119.8
C23 C24 C25 . . 120.8(3)
C23 C24 H24A . . 119.6
C25 C24 H24A . . 119.6
C24 C25 C26 . . 119.0(3)
C24 C25 H25A . . 120.5
C26 C25 H25A . . 120.5
C25 C26 C27 . . 120.8(3)
C25 C26 H26A . . 119.6
C27 C26 H26A . . 119.6
C22 C27 C26 . . 119.3(3)
C22 C27 H27A . . 120.4
C26 C27 H27A . . 120.4
N2 C28 C29 . . 123.5(2)
N2 C28 H28A . . 118.2
C29 C28 H28A . . 118.2
C30 C29 C28 . . 119.1(2)
C30 C29 H29A . . 120.4
C28 C29 H29A . . 120.4
C29 C30 C38 . . 119.7(2)
C29 C30 H30A . . 120.1
C38 C30 H30A . . 120.1
C32 C31 C38 . . 121.5(2)
C32 C31 H31A . . 119.2
C38 C31 H31A . . 119.2
C31 C32 C36 . . 121.1(2)
C31 C32 H32A . . 119.4
C36 C32 H32A . . 119.4
C34 C33 C36 . . 119.7(2)
C34 C33 H33A . . 120.1
C36 C33 H33A . . 120.1
C33 C34 C35 . . 119.0(2)
C33 C34 H34A . . 120.5
C35 C34 H34A . . 120.5
N1 C35 C34 . . 123.6(2)
N1 C35 H35A . . 118.2
C34 C35 H35A . . 118.2
C33 C36 C37 . . 117.5(2)
C33 C36 C32 . . 123.1(2)
C37 C36 C32 . . 119.4(2)
N1 C37 C36 . . 122.4(2)
N1 C37 C39 . . 118.35(19)
C36 C37 C39 . . 119.3(2)
C30 C38 C39 . . 117.8(2)
C30 C38 C31 . . 123.4(2)
C39 C38 C31 . . 118.8(2)
N2 C39 C38 . . 121.9(2)
N2 C39 C37 . . 118.24(19)
C38 C39 C37 . . 119.85(19)
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
La1 O4 3_557 2.4589(14) y
La1 O2 . 2.4770(15) y
La1 O1 3_557 2.5054(14) y
La1 O7 . 2.5553(16) y
La1 O8 . 2.5722(15) y
La1 O5 . 2.5956(14) y
La1 N2 . 2.6642(17) y
La1 O4 . 2.7108(14) y
La1 N1 . 2.7179(17) y
La1 C19 . 2.902(2) ?
La1 C10 . 3.016(2) ?
La1 La1 3_557 4.1302(2) ?
O1 C1 . 1.247(3) ?
O1 La1 3_557 2.5054(14) ?
O2 C1 . 1.251(3) ?
O3 C4 . 1.369(3) ?
O3 C2 . 1.413(3) ?
O4 C10 . 1.270(2) ?
O4 La1 3_557 2.4589(14) ?
O5 C10 . 1.237(2) ?
O6 C13 . 1.369(3) ?
O6 C11 . 1.423(3) ?
O7 C19 . 1.251(3) ?
O8 C19 . 1.250(3) ?
O9 C22 . 1.371(3) ?
O9 C20 . 1.420(3) ?
N1 C35 . 1.322(3) ?
N1 C37 . 1.362(3) ?
N2 C28 . 1.326(3) ?
N2 C39 . 1.358(3) ?
C1 C2 . 1.532(3) ?
C2 C3 . 1.508(4) ?
C2 H2A . 0.9800 ?
C3 H3A . 0.9600 ?
C3 H3B . 0.9600 ?
C3 H3C . 0.9600 ?
C4 C9 . 1.373(4) ?
C4 C5 . 1.383(4) ?
C5 C6 . 1.360(6) ?
C5 H5A . 0.9300 ?
C6 C7 . 1.369(7) ?
C6 H6A . 0.9300 ?
C7 C8 . 1.355(6) ?
C7 H7A . 0.9300 ?
C8 C9 . 1.379(4) ?
C8 H8A . 0.9300 ?
C9 H9A . 0.9300 ?
C10 C11 . 1.520(3) ?
C11 C12 . 1.510(3) ?
C11 H11A . 0.9800 ?
C12 H12A . 0.9600 ?
C12 H12B . 0.9600 ?
C12 H12C . 0.9600 ?
C13 C18 . 1.372(4) ?
C13 C14 . 1.371(4) ?
C14 C15 . 1.378(4) ?
C14 H14A . 0.9300 ?
C15 C16 . 1.355(5) ?
C15 H15A . 0.9300 ?
C16 C17 . 1.365(5) ?
C16 H16A . 0.9300 ?
C17 C18 . 1.387(4) ?
C17 H17A . 0.9300 ?
C18 H18A . 0.9300 ?
C19 C20 . 1.534(3) ?
C20 C21 . 1.520(4) ?
C20 H20A . 0.9800 ?
C21 H21A . 0.9600 ?
C21 H21B . 0.9600 ?
C21 H21C . 0.9600 ?
C22 C23 . 1.378(4) ?
C22 C27 . 1.378(4) ?
C23 C24 . 1.365(4) ?
C23 H23A . 0.9300 ?
C24 C25 . 1.369(5) ?
C24 H24A . 0.9300 ?
C25 C26 . 1.379(4) ?
C25 H25A . 0.9300 ?
C26 C27 . 1.386(4) ?
C26 H26A . 0.9300 ?
C27 H27A . 0.9300 ?
C28 C29 . 1.394(3) ?
C28 H28A . 0.9300 ?
C29 C30 . 1.354(3) ?
C29 H29A . 0.9300 ?
C30 C38 . 1.401(3) ?
C30 H30A . 0.9300 ?
C31 C32 . 1.341(4) ?
C31 C38 . 1.427(3) ?
C31 H31A . 0.9300 ?
C32 C36 . 1.431(3) ?
C32 H32A . 0.9300 ?
C33 C34 . 1.362(4) ?
C33 C36 . 1.401(4) ?
C33 H33A . 0.9300 ?
C34 C35 . 1.392(3) ?
C34 H34A . 0.9300 ?
C35 H35A . 0.9300 ?
C36 C37 . 1.407(3) ?
C37 C39 . 1.436(3) ?
C38 C39 . 1.413(3) ?
