#------------------------------------------------------------------------------
#$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: svn://www.crystallography.net/cod/cif/2/2214266.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_2214266
loop_
_publ_author_name
'Liu, T.'
'Wang, Z.-W.'
'Wang, Y.-X.'
'Xie, Z.-P.'
_publ_section_title
;
 Tetrakis(\m-2-pyridyloxyacetato)bis[(1,10-phenanthroline)(2-pyridyloxyacetato)lanthanum(III)]
;
_journal_coeditor_code           HK2279
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2020
_journal_page_last               m2021
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[La2 (C7 H6 N O3)6 (C12 H8 N2)2]'
_chemical_formula_moiety         'C66 H52 La2 N10 O18'
_chemical_formula_sum            'C66 H52 La2 N10 O18'
_chemical_formula_weight         1551.00
_chemical_name_systematic
;
Tetrakis(\m-2-pyridyloxyacetato)bis[(1,10-phenanthroline)(2-
pyridyloxyacetato)lanthanum(III)]
;
_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'
_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                 107.332(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   20.312(3)
_cell_length_b                   8.721(2)
_cell_length_c                   20.915(3)
_cell_measurement_reflns_used    9025
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      26.653
_cell_measurement_theta_min      2.421
_cell_volume                     3536.7(11)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Siemens, 1996)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0426
_diffrn_reflns_av_sigmaI/netI    0.0479
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            27369
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.04
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.265
_exptl_absorpt_correction_T_max  0.9045
_exptl_absorpt_correction_T_min  0.6824
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.587
_refine_diff_density_min         -0.591
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         7585
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0393
_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/[\s^2^(Fo^2^)+(0.05P)^2^+0.9707P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0921
_refine_ls_wR_factor_ref         0.0992
_reflns_number_gt                5008
_reflns_number_total             7585
_reflns_threshold_expression     I>2\s(I)
_[local]_cod_data_source_file    hk2279.cif
_[local]_cod_data_source_block   I
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
_cod_original_cell_volume        3536.8(11)
_cod_database_code               2214266
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_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
La La1 0.931204(11) 0.19063(2) 0.964291(10) 0.04055(9) Uani d . 1
O O1 0.84640(13) -0.0360(3) 0.91884(13) 0.0525(7) Uani d . 1
O O2 0.94651(13) -0.1380(4) 0.97709(13) 0.0578(7) Uani d . 1
O O3 0.94005(14) 0.4208(3) 1.03412(12) 0.0560(7) Uani d . 1
O O4 0.97065(14) 0.0599(3) 0.87485(12) 0.0558(7) Uani d . 1
O O5 1.06702(14) -0.0831(3) 0.92168(13) 0.0577(7) Uani d . 1
O O6 1.11841(16) -0.0166(4) 0.82197(15) 0.0765(9) Uani d . 1
O O7 0.78448(16) -0.3265(3) 0.89795(17) 0.0721(9) Uani d . 1
O O8 1.00778(16) 0.6128(4) 1.09096(13) 0.0656(8) Uani d . 1
O O9 0.98699(16) 0.5278(4) 1.20622(13) 0.0711(9) Uani d . 1
N N1 0.79696(17) 0.2345(4) 0.96667(17) 0.0554(9) Uani d . 1
N N2 0.83402(19) 0.3068(4) 0.85441(16) 0.0557(9) Uani d . 1
N N3 1.1133(3) 0.1077(7) 0.7156(3) 0.129(2) Uani d . 1
N N4 0.7868(4) -0.2775(7) 1.0123(4) 0.1454(13) Uani d D 1
N N5 0.9271(3) 0.3777(7) 1.2705(2) 0.1130(17) Uani d . 1
C C1 0.7780(2) 0.1921(5) 1.0201(2) 0.0710(13) Uani d . 1
H H1 0.8122 0.1690 1.0597 0.085 Uiso calc R 1
C C2 0.7091(3) 0.1811(7) 1.0189(3) 0.0924(18) Uani d . 1
H H2 0.6981 0.1515 1.0572 0.111 Uiso calc R 1
C C3 0.6578(3) 0.2138(8) 0.9613(4) 0.101(2) Uani d . 1
H H3 0.6118 0.2060 0.9603 0.122 Uiso calc R 1
C C4 0.6742(3) 0.2588(7) 0.9043(3) 0.0846(16) Uani d . 1
C C5 0.7460(2) 0.2676(5) 0.9088(2) 0.0595(11) Uani d . 1
C C6 0.6238(3) 0.2977(9) 0.8398(4) 0.120(3) Uani d . 1
H H6 0.5770 0.2888 0.8354 0.144 Uiso calc R 1
C C7 0.6427(3) 0.3450(8) 0.7875(3) 0.112(2) Uani d . 1
H H7 0.6090 0.3726 0.7482 0.135 Uiso calc R 1
C C8 0.7133(3) 0.3542(6) 0.7904(3) 0.0787(15) Uani d . 1
C C9 0.7658(2) 0.3096(5) 0.8505(2) 0.0588(11) Uani d . 1
C C10 0.7356(4) 0.4030(7) 0.7365(3) 0.0950(19) Uani d . 1
H H10 0.7034 0.4371 0.6975 0.114 Uiso calc R 1
C C11 0.8032(4) 0.4012(6) 0.7407(2) 0.0903(17) Uani d . 1
H H11 0.8177 0.4336 0.7046 0.108 Uiso calc R 1
C C12 0.8524(3) 0.3489(5) 0.8009(2) 0.0711(13) Uani d . 1
H H12 0.8987 0.3441 0.8028 0.085 Uiso calc R 1
C C13 0.8843(2) -0.1512(5) 0.93930(19) 0.0505(10) Uani d . 1
C C14 0.8576(2) -0.3145(5) 0.9191(2) 0.0623(11) Uani d . 1
H H14A 0.8749 -0.3490 0.8830 0.075 Uiso calc R 1
H H14B 0.8761 -0.3824 0.9569 0.075 Uiso calc R 1
C C15 0.7509(6) -0.3132(8) 0.9433(5) 0.1454(13) Uani d D 1
C C16 0.6798(5) -0.3380(8) 0.9209(5) 0.1454(13) Uani d D 1
H H16 0.6584 -0.3580 0.8758 0.174 Uiso calc R 1
C C17 0.6412(5) -0.3333(8) 0.9649(5) 0.1454(13) Uani d D 1
H H17 0.5945 -0.3582 0.9510 0.174 Uiso calc R 1
C C18 0.6736(5) -0.2903(8) 1.0307(5) 0.1454(13) Uani d D 1
H H18 0.6464 -0.2789 1.0591 0.174 Uiso calc R 1
C C19 0.7428(5) -0.2636(9) 1.0565(5) 0.1454(13) Uani d D 1
H H19 0.7616 -0.2371 1.1013 0.174 Uiso calc R 1
C C20 0.9691(2) 0.4992(5) 1.08642(19) 0.0505(10) Uani d . 1
C C21 0.9490(2) 0.4459(5) 1.14740(19) 0.0650(12) Uani d . 1
H H21A 0.9000 0.4623 1.1397 0.078 Uiso calc R 1
H H21B 0.9581 0.3370 1.1541 0.078 Uiso calc R 1
C C22 0.9751(2) 0.4892(5) 1.2657(2) 0.0617(11) Uani d . 1
C C23 1.0144(3) 0.5693(6) 1.3220(2) 0.0795(15) Uani d . 1
H H23 1.0469 0.6408 1.3180 0.095 Uiso calc R 1
C C24 1.0047(3) 0.5416(8) 1.3834(2) 0.1020(19) Uani d . 1
H H24 1.0304 0.5954 1.4210 0.122 Uiso calc R 1
C C25 0.9566(4) 0.4332(9) 1.3894(3) 0.115(2) Uani d . 1
H H25 0.9494 0.4167 1.4308 0.138 Uiso calc R 1
C C26 0.9201(4) 0.3518(9) 1.3352(3) 0.119(3) Uani d . 1
H H26 0.8895 0.2768 1.3405 0.142 Uiso calc R 1
C C27 1.0287(2) 0.0032(5) 0.87717(19) 0.0491(9) Uani d . 1
C C28 1.0526(2) 0.0503(5) 0.8173(2) 0.0637(12) Uani d . 1
H H28B 1.0190 0.0170 0.7761 0.076 Uiso calc R 1
H H28A 1.0560 0.1611 0.8159 0.076 Uiso calc R 1
C C29 1.1458(3) 0.0143(6) 0.7707(2) 0.0697(13) Uani d . 1
C C30 1.2082(3) -0.0548(7) 0.7764(3) 0.0895(16) Uani d . 1
H H30 1.2292 -0.1148 0.8136 0.107 Uiso calc R 1
C C31 1.2398(3) -0.0351(8) 0.7264(4) 0.106(2) Uani d . 1
H H31 1.2817 -0.0831 0.7300 0.127 Uiso calc R 1
C C32 1.2096(4) 0.0547(8) 0.6720(4) 0.114(2) Uani d . 1
H H32 1.2312 0.0679 0.6389 0.136 Uiso calc R 1
C C33 1.1486(4) 0.1242(8) 0.6661(3) 0.119(2) Uani d . 1
H H33 1.1290 0.1847 0.6286 0.142 Uiso calc R 1
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
La1 0.04671(13) 0.03586(13) 0.03402(12) -0.00164(11) 0.00427(8) 0.00055(10)
O1 0.0531(15) 0.0420(17) 0.0535(16) 0.0007(13) 0.0023(12) -0.0036(12)
O2 0.0511(17) 0.0636(19) 0.0493(16) -0.0041(13) 0.0005(13) 0.0072(13)
O3 0.0775(19) 0.0429(16) 0.0449(15) -0.0070(15) 0.0142(13) -0.0061(13)
O4 0.0648(18) 0.0573(18) 0.0446(15) 0.0085(15) 0.0152(13) 0.0023(13)
O5 0.0684(18) 0.0585(19) 0.0466(16) 0.0088(15) 0.0178(13) 0.0117(14)
O6 0.077(2) 0.096(3) 0.064(2) 0.0207(19) 0.0335(17) 0.0231(18)
O7 0.067(2) 0.055(2) 0.079(2) -0.0157(15) -0.0016(16) -0.0073(16)
O8 0.094(2) 0.0575(19) 0.0445(16) -0.0287(18) 0.0195(15) -0.0028(14)
O9 0.099(2) 0.072(2) 0.0426(16) -0.0303(18) 0.0207(15) -0.0074(14)
N1 0.055(2) 0.051(2) 0.053(2) 0.0033(16) 0.0047(17) -0.0081(16)
N2 0.069(2) 0.045(2) 0.0430(19) 0.0038(17) 0.0015(16) 0.0007(16)
N3 0.166(5) 0.136(5) 0.106(4) -0.003(4) 0.075(4) 0.026(4)
N4 0.171(4) 0.110(2) 0.186(4) 0.018(2) 0.100(3) 0.030(3)
N5 0.117(4) 0.135(5) 0.096(4) -0.033(4) 0.046(3) 0.008(3)
C1 0.065(3) 0.087(4) 0.060(3) 0.007(3) 0.017(2) -0.003(3)
C2 0.066(3) 0.129(5) 0.088(4) 0.004(3) 0.033(3) -0.014(4)
C3 0.052(3) 0.133(6) 0.116(5) -0.002(3) 0.020(3) -0.019(4)
C4 0.052(3) 0.097(4) 0.085(4) 0.008(3) -0.008(3) -0.021(3)
C5 0.056(3) 0.047(3) 0.066(3) 0.006(2) 0.004(2) -0.011(2)
C6 0.064(4) 0.159(8) 0.111(5) 0.015(4) -0.012(4) -0.032(5)
C7 0.082(4) 0.128(6) 0.090(5) 0.041(4) -0.030(3) -0.018(4)
C8 0.082(4) 0.070(3) 0.059(3) 0.018(3) -0.018(3) -0.011(2)
C9 0.064(3) 0.042(2) 0.052(2) 0.005(2) -0.0114(19) -0.005(2)
C10 0.118(5) 0.082(4) 0.055(3) 0.020(4) -0.021(3) 0.002(3)
C11 0.130(5) 0.081(4) 0.044(3) 0.001(4) 0.001(3) 0.012(3)
C12 0.092(4) 0.062(3) 0.050(3) -0.003(3) 0.006(2) 0.009(2)
C13 0.054(2) 0.056(3) 0.037(2) -0.003(2) 0.0061(17) -0.0027(18)
C14 0.067(3) 0.051(3) 0.062(3) 0.004(2) 0.007(2) -0.006(2)
C15 0.171(4) 0.110(2) 0.186(4) 0.018(2) 0.100(3) 0.030(3)
C16 0.171(4) 0.110(2) 0.186(4) 0.018(2) 0.100(3) 0.030(3)
C17 0.171(4) 0.110(2) 0.186(4) 0.018(2) 0.100(3) 0.030(3)
C18 0.171(4) 0.110(2) 0.186(4) 0.018(2) 0.100(3) 0.030(3)
C19 0.171(4) 0.110(2) 0.186(4) 0.018(2) 0.100(3) 0.030(3)
C20 0.067(3) 0.039(2) 0.045(2) -0.004(2) 0.0145(19) 0.0012(18)
C21 0.084(3) 0.063(3) 0.049(2) -0.021(3) 0.021(2) -0.006(2)
C22 0.078(3) 0.063(3) 0.045(2) -0.007(2) 0.021(2) 0.004(2)
C23 0.098(4) 0.086(4) 0.052(3) -0.024(3) 0.017(2) -0.010(3)
C24 0.130(5) 0.121(5) 0.047(3) -0.024(4) 0.013(3) -0.010(3)
C25 0.144(6) 0.154(7) 0.057(3) -0.032(5) 0.043(4) 0.008(4)
C26 0.140(6) 0.160(7) 0.067(4) -0.067(5) 0.048(4) -0.002(4)
C27 0.061(3) 0.042(2) 0.043(2) -0.003(2) 0.0134(19) -0.0015(18)
C28 0.073(3) 0.065(3) 0.055(3) 0.007(2) 0.023(2) 0.014(2)
C29 0.081(3) 0.075(3) 0.063(3) -0.004(3) 0.038(3) 0.005(2)
C30 0.090(4) 0.110(5) 0.081(4) 0.002(4) 0.044(3) 0.002(3)
C31 0.101(4) 0.114(6) 0.126(5) -0.005(4) 0.069(4) -0.009(4)
C32 0.152(6) 0.096(5) 0.131(6) -0.015(5) 0.100(5) 0.001(4)
C33 0.169(7) 0.117(5) 0.103(5) 0.016(5) 0.091(5) 0.033(4)
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 La1 O2 . . 47.35(8) yes
O1 La1 O3 . . 139.39(9) yes
O1 La1 O4 . . 73.00(9) yes
O2 La1 O3 . . 140.28(8) yes
O2 La1 O4 . . 64.52(8) yes
O3 La1 O4 . . 145.97(9) yes
O1 La1 N1 . . 64.18(9) yes
O2 La1 N1 . . 102.42(9) yes
O3 La1 N1 . . 76.96(10) yes
O4 La1 N1 . . 127.54(9) yes
O1 La1 N2 . . 75.05(9) yes
O2 La1 N2 . . 118.42(8) yes
O3 La1 N2 . . 95.92(9) yes
O4 La1 N2 . . 81.57(9) yes
N1 La1 N2 . . 59.76(11) yes
O3 La1 O2 . 3_757 88.40(10) ?
O2 La1 O4 3_757 . 77.79(9) ?
O3 La1 O5 . 3_757 76.50(9) ?
O2 La1 O5 3_757 3_757 74.64(9) ?
O4 La1 O5 . 3_757 127.51(9) ?
O3 La1 O8 . 3_767 76.33(9) ?
O2 La1 O8 3_757 3_767 78.41(10) ?
O4 La1 O8 . 3_767 70.52(9) ?
O5 La1 O8 3_757 3_767 141.91(9) ?
O2 La1 O1 3_757 . 119.91(10) ?
O5 La1 O1 3_757 . 83.46(9) ?
O8 La1 O1 3_767 . 133.88(8) ?
O2 La1 N2 3_757 . 148.68(10) ?
O5 La1 N2 3_757 . 136.54(10) ?
O8 La1 N2 3_767 . 72.59(10) ?
O2 La1 N1 3_757 . 150.37(10) ?
O5 La1 N1 3_757 . 76.93(10) ?
O8 La1 N1 3_767 . 121.53(11) ?
O2 La1 O2 3_757 . 72.79(10) ?
O5 La1 O2 3_757 . 65.01(8) ?
O8 La1 O2 3_767 . 130.39(9) ?
C13 O1 La1 . . 102.1(2) ?
C13 O2 La1 . 3_757 162.5(3) ?
C13 O2 La1 . . 88.4(2) ?
La1 O2 La1 3_757 . 107.21(10) ?
C20 O3 La1 . . 151.7(3) ?
C27 O4 La1 . . 130.4(2) ?
C27 O5 La1 . 3_757 137.6(3) ?
C29 O6 C28 . . 116.9(3) ?
C15 O7 C14 . . 118.9(6) ?
C20 O8 La1 . 3_767 150.1(3) ?
C22 O9 C21 . . 117.3(3) ?
C1 N1 C5 . . 117.9(4) ?
C1 N1 La1 . . 120.4(3) ?
C5 N1 La1 . . 120.1(3) ?
C12 N2 C9 . . 118.6(4) ?
C12 N2 La1 . . 119.6(3) ?
C9 N2 La1 . . 121.5(3) ?
C29 N3 C33 . . 116.0(6) ?
C15 N4 C19 . . 115.2(8) ?
C22 N5 C26 . . 116.7(5) ?
N1 C1 C2 . . 122.7(5) ?
N1 C1 H1 . . 118.6 ?
C2 C1 H1 . . 118.6 ?
C3 C2 C1 . . 119.9(5) ?
C3 C2 H2 . . 120.1 ?
C1 C2 H2 . . 120.1 ?
C2 C3 C4 . . 120.1(5) ?
C2 C3 H3 . . 120.0 ?
C4 C3 H3 . . 120.0 ?
C3 C4 C5 . . 117.3(5) ?
C3 C4 C6 . . 125.0(6) ?
C5 C4 C6 . . 117.7(6) ?
N1 C5 C4 . . 122.1(5) ?
N1 C5 C9 . . 118.3(4) ?
C4 C5 C9 . . 119.5(4) ?
C7 C6 C4 . . 122.3(6) ?
C7 C6 H6 . . 118.8 ?
C4 C6 H6 . . 118.8 ?
C6 C7 C8 . . 121.2(6) ?
C6 C7 H7 . . 119.4 ?
C8 C7 H7 . . 119.4 ?
C10 C8 C7 . . 123.2(5) ?
C10 C8 C9 . . 116.8(5) ?
C7 C8 C9 . . 120.0(6) ?
N2 C9 C8 . . 122.3(5) ?
N2 C9 C5 . . 118.6(3) ?
C8 C9 C5 . . 119.1(5) ?
C11 C10 C8 . . 120.8(5) ?
C11 C10 H10 . . 119.6 ?
C8 C10 H10 . . 119.6 ?
C10 C11 C12 . . 119.4(5) ?
C10 C11 H11 . . 120.3 ?
C12 C11 H11 . . 120.3 ?
N2 C12 C11 . . 122.0(5) ?
N2 C12 H12 . . 119.0 ?
C11 C12 H12 . . 119.0 ?
O1 C13 O2 . . 121.9(4) ?
O1 C13 C14 . . 121.0(4) ?
O2 C13 C14 . . 117.1(4) ?
O7 C14 C13 . . 113.8(3) ?
O7 C14 H14A . . 108.8 ?
C13 C14 H14A . . 108.8 ?
O7 C14 H14B . . 108.8 ?
C13 C14 H14B . . 108.8 ?
H14A C14 H14B . . 107.7 ?
O7 C15 C16 . . 116.5(10) ?
O7 C15 N4 . . 121.3(9) ?
C16 C15 N4 . . 122.2(8) ?
C17 C16 C15 . . 120.7(10) ?
C17 C16 H16 . . 119.7 ?
C15 C16 H16 . . 119.7 ?
C16 C17 C18 . . 118.2(10) ?
C16 C17 H17 . . 120.9 ?
C18 C17 H17 . . 120.9 ?
C19 C18 C17 . . 124.6(9) ?
C19 C18 H18 . . 117.7 ?
C17 C18 H18 . . 117.7 ?
C18 C19 N4 . . 118.9(9) ?
C18 C19 H19 . . 120.5 ?
N4 C19 H19 . . 120.5 ?
O8 C20 O3 . . 127.5(4) ?
O8 C20 C21 . . 119.8(4) ?
O3 C20 C21 . . 112.6(3) ?
O9 C21 C20 . . 110.9(3) ?
O9 C21 H21A . . 109.5 ?
C20 C21 H21A . . 109.5 ?
O9 C21 H21B . . 109.5 ?
C20 C21 H21B . . 109.5 ?
H21A C21 H21B . . 108.0 ?
O9 C22 C23 . . 115.4(4) ?
O9 C22 N5 . . 123.2(4) ?
C23 C22 N5 . . 121.4(4) ?
C24 C23 C22 . . 119.6(5) ?
C24 C23 H23 . . 120.2 ?
C22 C23 H23 . . 120.2 ?
C23 C24 C25 . . 120.2(5) ?
C23 C24 H24 . . 119.9 ?
C25 C24 H24 . . 119.9 ?
C26 C25 C24 . . 120.2(5) ?
C26 C25 H25 . . 119.9 ?
C24 C25 H25 . . 119.9 ?
C25 C26 N5 . . 121.9(6) ?
C25 C26 H26 . . 119.1 ?
N5 C26 H26 . . 119.1 ?
O4 C27 O5 . . 128.4(4) ?
O4 C27 C28 . . 112.5(3) ?
O5 C27 C28 . . 119.1(4) ?
O6 C28 C27 . . 110.6(3) ?
O6 C28 H28B . . 109.5 ?
C27 C28 H28B . . 109.5 ?
O6 C28 H28A . . 109.5 ?
C27 C28 H28A . . 109.5 ?
H28B C28 H28A . . 108.1 ?
O6 C29 C30 . . 115.1(4) ?
O6 C29 N3 . . 123.6(5) ?
C30 C29 N3 . . 121.3(5) ?
C29 C30 C31 . . 120.1(6) ?
C29 C30 H30 . . 119.9 ?
C31 C30 H30 . . 120.0 ?
C32 C31 C30 . . 120.2(6) ?
C32 C31 H31 . . 119.9 ?
C30 C31 H31 . . 119.9 ?
C33 C32 C31 . . 120.4(6) ?
C33 C32 H32 . . 119.8 ?
C31 C32 H32 . . 119.8 ?
C32 C33 N3 . . 122.1(6) ?
C32 C33 H33 . . 119.0 ?
N3 C33 H33 . . 119.0 ?
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 O1 . 2.608(3) yes
La1 O2 . 2.887(3) yes
La1 O3 . 2.457(3) yes
La1 O4 . 2.517(3) yes
La1 N1 . 2.769(3) yes
La1 N2 . 2.739(3) yes
La1 O2 3_757 2.463(3) ?
La1 O5 3_757 2.553(3) ?
La1 O8 3_767 2.581(3) ?
O1 C13 . 1.260(5) ?
O2 C13 . 1.280(5) ?
O2 La1 3_757 2.463(3) ?
O3 C20 . 1.276(4) ?
O4 C27 . 1.266(4) ?
O5 C27 . 1.268(4) ?
O5 La1 3_757 2.553(3) ?
O6 C29 . 1.373(5) ?
O6 C28 . 1.435(5) ?
O7 C15 . 1.329(9) ?
O7 C14 . 1.422(5) ?
O8 C20 . 1.251(5) ?
O8 La1 3_767 2.581(3) ?
O9 C22 . 1.377(5) ?
O9 C21 . 1.433(5) ?
N1 C1 . 1.338(5) ?
N1 C5 . 1.369(5) ?
N2 C12 . 1.333(5) ?
N2 C9 . 1.363(6) ?
N3 C29 . 1.406(7) ?
N3 C33 . 1.432(7) ?
N4 C15 . 1.444(11) ?
N4 C19 . 1.470(9) ?
N5 C22 . 1.403(6) ?
N5 C26 . 1.420(7) ?
C1 C2 . 1.396(7) ?
C1 H1 . 0.9300 ?
C2 C3 . 1.370(8) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.387(8) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.436(7) ?
C4 C6 . 1.470(8) ?
C5 C9 . 1.441(6) ?
C6 C7 . 1.328(9) ?
C6 H6 . 0.9300 ?
C7 C8 . 1.420(9) ?
C7 H7 . 0.9300 ?
C8 C10 . 1.400(8) ?
C8 C9 . 1.438(6) ?
C10 C11 . 1.351(8) ?
C10 H10 . 0.9300 ?
C11 C12 . 1.429(6) ?
C11 H11 . 0.9300 ?
C12 H12 . 0.9300 ?
C13 C14 . 1.538(6) ?
C14 H14A . 0.9700 ?
C14 H14B . 0.9700 ?
C15 C16 . 1.396(12) ?
C16 C17 . 1.377(10) ?
C16 H16 . 0.9300 ?
C17 C18 . 1.388(12) ?
C17 H17 . 0.9300 ?
C18 C19 . 1.366(11) ?
C18 H18 . 0.9300 ?
C19 H19 . 0.9300 ?
C20 C21 . 1.523(5) ?
C21 H21A . 0.9700 ?
C21 H21B . 0.9700 ?
C22 C23 . 1.397(6) ?
C23 C24 . 1.378(7) ?
C23 H23 . 0.9300 ?
C24 C25 . 1.393(8) ?
C24 H24 . 0.9300 ?
C25 C26 . 1.357(8) ?
C25 H25 . 0.9300 ?
C26 H26 . 0.9300 ?
C27 C28 . 1.529(5) ?
C28 H28B . 0.9700 ?
C28 H28A . 0.9700 ?
C29 C30 . 1.376(7) ?
C30 C31 . 1.391(7) ?
C30 H30 . 0.9300 ?
C31 C32 . 1.366(9) ?
C31 H31 . 0.9300 ?
C32 C33 . 1.351(9) ?
C32 H32 . 0.9300 ?
C33 H33 . 0.9300 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C10 H10 O1 2_656 0.93 2.35 3.224(6) 156 yes
C14 H14B O3 1_545 0.97 2.45 3.394(5) 165 yes
C12 H12 O8 3_767 0.93 2.48 3.076(6) 122 yes
C1 H1 O5 3_757 0.93 2.48 3.163(6) 130 yes