#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/05/2220530.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_2220530
loop_
_publ_author_name
'Gao, Xiaonan'
_publ_section_title
Bis(μ-N-acetyl-N-phenylglycinato-κ²O:O')bis[dinitrato-κ⁴O,O'-bis(1,10-phenanthroline-κ²N,N')lanthanum(III)]
_journal_coeditor_code           HK2563
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m59
_journal_paper_doi               10.1107/S1600536808038075
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[La2 (C10 H10 N O3)2 (N O3)4 (C12 H8 N2)4]'
_chemical_formula_moiety         'C68 H52 La2 N14 O18'
_chemical_formula_sum            'C68 H52 La2 N14 O18'
_chemical_formula_weight         1631.06
_chemical_name_systematic
;
Bis(μ-N-acetyl-N-phenylglycinato-
κ²O:O')bis[dinitrato-κ⁴O,O'-bis(1,10-
phenanthroline-κ²N,N')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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.1210(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.0891(7)
_cell_length_b                   13.7610(7)
_cell_length_c                   16.9962(9)
_cell_measurement_reflns_used    6044
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      2.28
_cell_volume                     3243.9(3)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_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  0.0308
_diffrn_reflns_av_sigmaI/netI    0.0366
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16038
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    1.386
_exptl_absorpt_correction_T_max  0.543
_exptl_absorpt_correction_T_min  0.574
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.670
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.701
_refine_diff_density_min         -0.417
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     461
_refine_ls_number_reflns         5719
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0254
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0228P)²+0.722P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0514
_refine_ls_wR_factor_ref         0.0587
_reflns_number_gt                4467
_reflns_number_total             5719
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hk2563.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2220530
_cod_database_fobs_code          2220530
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
_atom_site_disorder_assembly
_atom_site_disorder_group
La La1 0.845573(12) 0.870851(12) 0.945459(10) 0.02900(6) Uani d . 1 . .
N N1 1.13333(19) 0.8679(2) 0.79326(15) 0.0430(7) Uani d . 1 . .
N N2 0.90459(18) 0.70723(18) 0.87965(14) 0.0359(6) Uani d . 1 . .
N N3 0.99585(18) 0.77290(18) 1.02680(15) 0.0367(6) Uani d . 1 . .
N N4 0.66037(18) 0.79638(19) 0.89767(15) 0.0379(6) Uani d . 1 . .
N N5 0.68663(18) 0.98664(18) 0.94152(15) 0.0375(6) Uani d . 1 . .
N N6 0.80835(19) 0.9726(2) 0.78155(17) 0.0428(7) Uani d . 1 . .
N N7 0.8123(2) 0.7497(2) 1.08954(18) 0.0495(8) Uani d . 1 . .
O O1 0.99417(15) 0.90185(15) 0.88858(12) 0.0408(5) Uani d . 1 . .
O O2 1.09455(15) 0.99913(16) 0.96794(12) 0.0415(5) Uani d . 1 . .
O O3 1.20355(19) 0.77683(19) 0.89687(15) 0.0648(7) Uani d . 1 . .
O O4 0.78752(16) 0.88449(16) 0.79238(13) 0.0477(6) Uani d . 1 . .
O O5 0.83297(17) 1.02339(17) 0.84285(14) 0.0539(6) Uani d . 1 . .
O O6 0.80359(19) 1.00540(19) 0.71402(15) 0.0617(7) Uani d . 1 . .
O O7 0.80680(17) 0.70496(17) 1.02473(14) 0.0513(6) Uani d . 1 . .
O O8 0.8016(2) 0.83975(18) 1.08626(14) 0.0616(7) Uani d . 1 . .
O O9 0.8312(2) 0.7069(2) 1.15385(16) 0.0747(8) Uani d . 1 . .
C C1 1.0698(2) 0.9493(2) 0.90545(18) 0.0324(7) Uani d . 1 . .
C C2 1.1388(2) 0.9516(2) 0.84616(19) 0.0445(8) Uani d . 1 . .
H H2A 1.1260 1.0097 0.8138 0.053 Uiso calc R 1 . .
H H2B 1.2041 0.9565 0.8757 0.053 Uiso calc R 1 . .
C C3 1.1680(3) 0.7818(3) 0.8261(2) 0.0476(9) Uani d . 1 . .
C C4 1.1634(3) 0.6951(3) 0.7714(2) 0.0578(10) Uani d . 1 . .
H H4A 1.2042 0.7060 0.7326 0.087 Uiso calc R 1 . .
H H4B 1.0981 0.6858 0.7445 0.087 Uiso calc R 1 . .
H H4C 1.1847 0.6382 0.8022 0.087 Uiso calc R 1 . .
C C5 1.0850(3) 0.8778(2) 0.7122(2) 0.0453(8) Uani d . 1 . .
C C6 1.1368(3) 0.9001(3) 0.6535(2) 0.0712(12) Uani d . 1 . .
H H6 1.2029 0.9109 0.6664 0.085 Uiso calc R 1 . .
C C7 1.0902(4) 0.9063(4) 0.5747(3) 0.0892(16) Uani d . 1 . .
H H7 1.1254 0.9197 0.5345 0.107 Uiso calc R 1 . .
C C8 0.9928(4) 0.8930(3) 0.5559(3) 0.0789(14) Uani d . 1 . .
H H8 0.9618 0.8967 0.5030 0.095 Uiso calc R 1 . .
C C9 0.9415(3) 0.8743(3) 0.6144(3) 0.0702(12) Uani d . 1 . .
H H9 0.8749 0.8671 0.6016 0.084 Uiso calc R 1 . .
C C10 0.9867(3) 0.8656(3) 0.6927(2) 0.0560(10) Uani d . 1 . .
H H10 0.9510 0.8516 0.7324 0.067 Uiso calc R 1 . .
C C11 0.8644(2) 0.6758(2) 0.80770(19) 0.0415(8) Uani d . 1 . .
H H11 0.8133 0.7113 0.7796 0.050 Uiso calc R 1 . .
C C12 0.8938(3) 0.5933(3) 0.7716(2) 0.0478(9) Uani d . 1 . .
H H12 0.8634 0.5748 0.7208 0.057 Uiso calc R 1 . .
C C13 0.9677(3) 0.5402(3) 0.8120(2) 0.0524(10) Uani d . 1 . .
H H13 0.9877 0.4840 0.7894 0.063 Uiso calc R 1 . .
C C14 1.0140(2) 0.5703(2) 0.8879(2) 0.0427(8) Uani d . 1 . .
C C15 0.9805(2) 0.6557(2) 0.91969(18) 0.0345(7) Uani d . 1 . .
C C16 1.0281(2) 0.6891(2) 0.99698(18) 0.0346(7) Uani d . 1 . .
C C17 1.1050(2) 0.6354(2) 1.0390(2) 0.0451(8) Uani d . 1 . .
C C18 1.1482(3) 0.6695(3) 1.1146(2) 0.0540(10) Uani d . 1 . .
H H18 1.1990 0.6353 1.1446 0.065 Uiso calc R 1 . .
C C19 1.1157(3) 0.7525(3) 1.1438(2) 0.0579(10) Uani d . 1 . .
H H19 1.1435 0.7754 1.1941 0.069 Uiso calc R 1 . .
C C20 1.0401(2) 0.8028(3) 1.0977(2) 0.0481(9) Uani d . 1 . .
H H20 1.0197 0.8606 1.1178 0.058 Uiso calc R 1 . .
C C21 1.0924(3) 0.5175(3) 0.9327(2) 0.0571(10) Uani d . 1 . .
H H21 1.1138 0.4610 0.9114 0.069 Uiso calc R 1 . .
C C22 1.1358(3) 0.5483(3) 1.0052(2) 0.0554(10) Uani d . 1 . .
H H22 1.1864 0.5124 1.0337 0.067 Uiso calc R 1 . .
C C23 0.6453(2) 0.7039(2) 0.87754(19) 0.0437(8) Uani d . 1 . .
H H23 0.6978 0.6619 0.8860 0.052 Uiso calc R 1 . .
C C24 0.5551(3) 0.6658(3) 0.8443(2) 0.0543(10) Uani d . 1 . .
H H24 0.5481 0.6002 0.8314 0.065 Uiso calc R 1 . .
C C25 0.4776(3) 0.7264(3) 0.8312(2) 0.0547(10) Uani d . 1 . .
H H25 0.4173 0.7027 0.8081 0.066 Uiso calc R 1 . .
C C26 0.4886(2) 0.8241(3) 0.85246(19) 0.0434(8) Uani d . 1 . .
C C27 0.5820(2) 0.8562(2) 0.88643(17) 0.0351(7) Uani d . 1 . .
C C28 0.5960(2) 0.9564(2) 0.91083(17) 0.0355(7) Uani d . 1 . .
C C29 0.5157(2) 1.0197(2) 0.90190(18) 0.0410(8) Uani d . 1 . .
C C30 0.5319(3) 1.1161(3) 0.9279(2) 0.0493(9) Uani d . 1 . .
H H30 0.4809 1.1597 0.9235 0.059 Uiso calc R 1 . .
C C31 0.6228(3) 1.1449(3) 0.9596(2) 0.0520(10) Uani d . 1 . .
H H31 0.6343 1.2080 0.9784 0.062 Uiso calc R 1 . .
C C32 0.6986(3) 1.0792(2) 0.96363(19) 0.0465(9) Uani d . 1 . .
H H32 0.7608 1.1011 0.9828 0.056 Uiso calc R 1 . .
C C33 0.4103(2) 0.8913(3) 0.8426(2) 0.0529(10) Uani d . 1 . .
H H33 0.3492 0.8703 0.8190 0.063 Uiso calc R 1 . .
C C34 0.4227(2) 0.9842(3) 0.8666(2) 0.0512(9) Uani d . 1 . .
H H34 0.3700 1.0260 0.8602 0.061 Uiso calc R 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'
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
O2 La1 O1 3_777 . 83.13(7) ?
O2 La1 O4 3_777 . 125.60(7) ?
O1 La1 O4 . . 74.74(7) y
O2 La1 O8 3_777 . 70.80(8) ?
O1 La1 O8 . . 137.26(8) ?
O4 La1 O8 . . 147.97(8) ?
O2 La1 N3 3_777 . 84.08(7) ?
O1 La1 N3 . . 69.20(7) ?
O4 La1 N3 . . 129.44(8) ?
O8 La1 N3 . . 74.80(8) ?
O2 La1 N2 3_777 . 141.31(7) ?
O1 La1 N2 . . 69.05(7) ?
O4 La1 N2 . . 73.23(7) ?
O8 La1 N2 . . 112.44(8) ?
N3 La1 N2 . . 61.51(7) ?
O2 La1 O5 3_777 . 77.98(7) ?
O1 La1 O5 . . 65.36(7) ?
O4 La1 O5 . . 47.63(7) ?
O8 La1 O5 . . 135.76(8) ?
N3 La1 O5 . . 132.60(8) ?
N2 La1 O5 . . 111.57(7) ?
O2 La1 N5 3_777 . 77.10(7) ?
O1 La1 N5 . . 129.03(7) ?
O4 La1 N5 . . 79.69(7) ?
O8 La1 N5 . . 78.07(8) ?
N3 La1 N5 . . 150.86(8) ?
N2 La1 N5 . . 141.46(7) ?
O5 La1 N5 . . 64.76(7) ?
O2 La1 O7 3_777 . 113.62(7) ?
O1 La1 O7 . . 125.74(7) ?
O4 La1 O7 . . 119.74(7) ?
O8 La1 O7 . . 46.86(7) ?
N3 La1 O7 . . 62.44(7) ?
N2 La1 O7 . . 67.34(7) ?
O5 La1 O7 . . 163.54(7) ?
N5 La1 O7 . . 105.22(7) ?
O2 La1 N4 3_777 . 132.04(7) ?
O1 La1 N4 . . 139.19(7) ?
O4 La1 N4 . . 67.69(7) ?
O8 La1 N4 . . 81.15(8) ?
N3 La1 N4 . . 125.42(8) ?
N2 La1 N4 . . 85.05(8) ?
O5 La1 N4 . . 98.33(7) ?
N5 La1 N4 . . 59.17(8) ?
O7 La1 N4 . . 65.28(7) ?
C3 N1 C5 . . 123.5(3) ?
C3 N1 C2 . . 117.3(3) ?
C5 N1 C2 . . 119.0(3) ?
C11 N2 C15 . . 117.4(3) ?
C11 N2 La1 . . 122.7(2) ?
C15 N2 La1 . . 119.86(18) ?
C20 N3 C16 . . 117.8(3) ?
C20 N3 La1 . . 121.1(2) ?
C16 N3 La1 . . 121.06(19) ?
C23 N4 C27 . . 117.0(3) ?
C23 N4 La1 . . 121.8(2) ?
C27 N4 La1 . . 120.83(19) ?
C32 N5 C28 . . 117.8(3) ?
C32 N5 La1 . . 119.2(2) ?
C28 N5 La1 . . 122.8(2) ?
O6 N6 O5 . . 122.4(3) ?
O6 N6 O4 . . 120.8(3) ?
O5 N6 O4 . . 116.8(3) ?
O9 N7 O8 . . 121.4(3) ?
O9 N7 O7 . . 121.1(3) ?
O8 N7 O7 . . 117.4(3) ?
C1 O1 La1 . . 138.33(19) ?
C1 O2 La1 . 3_777 161.3(2) ?
N6 O4 La1 . . 100.05(18) ?
N6 O5 La1 . . 94.59(18) ?
N7 O7 La1 . . 92.03(18) ?
N7 O8 La1 . . 99.1(2) ?
O1 C1 O2 . . 125.5(3) ?
O1 C1 C2 . . 118.8(3) ?
O2 C1 C2 . . 115.7(3) ?
N1 C2 C1 . . 115.0(3) ?
N1 C2 H2A . . 108.5 ?
C1 C2 H2A . . 108.5 ?
N1 C2 H2B . . 108.5 ?
C1 C2 H2B . . 108.5 ?
H2A C2 H2B . . 107.5 ?
O3 C3 N1 . . 120.5(3) ?
O3 C3 C4 . . 121.9(4) ?
N1 C3 C4 . . 117.5(3) ?
C3 C4 H4A . . 109.5 ?
C3 C4 H4B . . 109.5 ?
H4A C4 H4B . . 109.5 ?
C3 C4 H4C . . 109.5 ?
H4A C4 H4C . . 109.5 ?
H4B C4 H4C . . 109.5 ?
C6 C5 C10 . . 119.7(4) ?
C6 C5 N1 . . 119.8(3) ?
C10 C5 N1 . . 120.5(3) ?
C5 C6 C7 . . 119.6(4) ?
C5 C6 H6 . . 120.2 ?
C7 C6 H6 . . 120.2 ?
C8 C7 C6 . . 120.2(4) ?
C8 C7 H7 . . 119.9 ?
C6 C7 H7 . . 119.9 ?
C9 C8 C7 . . 119.9(4) ?
C9 C8 H8 . . 120.0 ?
C7 C8 H8 . . 120.0 ?
C8 C9 C10 . . 120.7(4) ?
C8 C9 H9 . . 119.6 ?
C10 C9 H9 . . 119.6 ?
C5 C10 C9 . . 119.8(4) ?
C5 C10 H10 . . 120.1 ?
C9 C10 H10 . . 120.1 ?
N2 C11 C12 . . 124.2(3) ?
N2 C11 H11 . . 117.9 ?
C12 C11 H11 . . 117.9 ?
C13 C12 C11 . . 118.6(3) ?
C13 C12 H12 . . 120.7 ?
C11 C12 H12 . . 120.7 ?
C12 C13 C14 . . 119.9(3) ?
C12 C13 H13 . . 120.1 ?
C14 C13 H13 . . 120.1 ?
C13 C14 C15 . . 117.8(3) ?
C13 C14 C21 . . 122.1(3) ?
C15 C14 C21 . . 120.1(3) ?
N2 C15 C14 . . 122.0(3) ?
N2 C15 C16 . . 119.2(3) ?
C14 C15 C16 . . 118.8(3) ?
N3 C16 C17 . . 122.2(3) ?
N3 C16 C15 . . 118.4(3) ?
C17 C16 C15 . . 119.4(3) ?
C16 C17 C18 . . 117.6(3) ?
C16 C17 C22 . . 120.0(3) ?
C18 C17 C22 . . 122.3(3) ?
C19 C18 C17 . . 119.8(3) ?
C19 C18 H18 . . 120.1 ?
C17 C18 H18 . . 120.1 ?
C18 C19 C20 . . 119.2(3) ?
C18 C19 H19 . . 120.4 ?
C20 C19 H19 . . 120.4 ?
N3 C20 C19 . . 123.4(3) ?
N3 C20 H20 . . 118.3 ?
C19 C20 H20 . . 118.3 ?
C22 C21 C14 . . 120.9(3) ?
C22 C21 H21 . . 119.6 ?
C14 C21 H21 . . 119.6 ?
C21 C22 C17 . . 120.7(3) ?
C21 C22 H22 . . 119.6 ?
C17 C22 H22 . . 119.6 ?
N4 C23 C24 . . 123.8(3) ?
N4 C23 H23 . . 118.1 ?
C24 C23 H23 . . 118.1 ?
C25 C24 C23 . . 118.8(3) ?
C25 C24 H24 . . 120.6 ?
C23 C24 H24 . . 120.6 ?
C24 C25 C26 . . 120.0(3) ?
C24 C25 H25 . . 120.0 ?
C26 C25 H25 . . 120.0 ?
C25 C26 C27 . . 117.5(3) ?
C25 C26 C33 . . 123.1(3) ?
C27 C26 C33 . . 119.4(3) ?
N4 C27 C26 . . 122.8(3) ?
N4 C27 C28 . . 118.0(3) ?
C26 C27 C28 . . 119.2(3) ?
N5 C28 C29 . . 122.2(3) ?
N5 C28 C27 . . 118.4(3) ?
C29 C28 C27 . . 119.4(3) ?
C30 C29 C28 . . 117.7(3) ?
C30 C29 C34 . . 122.8(3) ?
C28 C29 C34 . . 119.5(3) ?
C31 C30 C29 . . 119.4(3) ?
C31 C30 H30 . . 120.3 ?
C29 C30 H30 . . 120.3 ?
C30 C31 C32 . . 119.4(3) ?
C30 C31 H31 . . 120.3 ?
C32 C31 H31 . . 120.3 ?
N5 C32 C31 . . 123.4(3) ?
N5 C32 H32 . . 118.3 ?
C31 C32 H32 . . 118.3 ?
C34 C33 C26 . . 121.7(3) ?
C34 C33 H33 . . 119.2 ?
C26 C33 H33 . . 119.2 ?
C33 C34 C29 . . 120.9(3) ?
C33 C34 H34 . . 119.6 ?
C29 C34 H34 . . 119.6 ?
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 O2 3_777 2.376(2) ?
La1 O1 . 2.492(2) ?
La1 O4 . 2.593(2) ?
La1 O8 . 2.610(2) ?
La1 N3 . 2.680(2) ?
La1 N2 . 2.709(2) ?
La1 O5 . 2.715(2) ?
La1 N5 . 2.740(2) ?
La1 O7 . 2.754(2) ?
La1 N4 . 2.788(3) ?
N1 C3 . 1.363(4) ?
N1 C5 . 1.433(4) ?
N1 C2 . 1.455(4) ?
N2 C11 . 1.327(4) ?
N2 C15 . 1.362(4) ?
N3 C20 . 1.321(4) ?
N3 C16 . 1.369(4) ?
N4 C23 . 1.325(4) ?
N4 C27 . 1.364(4) ?
N5 C32 . 1.330(4) ?
N5 C28 . 1.357(4) ?
N6 O6 . 1.224(3) ?
N6 O5 . 1.252(3) ?
N6 O4 . 1.268(3) ?
N7 O9 . 1.229(3) ?
N7 O8 . 1.248(4) ?
N7 O7 . 1.253(3) ?
O1 C1 . 1.239(3) ?
O2 C1 . 1.261(3) ?
O2 La1 3_777 2.376(2) ?
O3 C3 . 1.221(4) ?
C1 C2 . 1.518(4) ?
C2 H2A . 0.9700 ?
C2 H2B . 0.9700 ?
C3 C4 . 1.507(5) ?
C4 H4A . 0.9600 ?
C4 H4B . 0.9600 ?
C4 H4C . 0.9600 ?
C5 C6 . 1.370(5) ?
C5 C10 . 1.376(5) ?
C6 C7 . 1.387(6) ?
C6 H6 . 0.9300 ?
C7 C8 . 1.365(6) ?
C7 H7 . 0.9300 ?
C8 C9 . 1.353(6) ?
C8 H8 . 0.9300 ?
C9 C10 . 1.376(5) ?
C9 H9 . 0.9300 ?
C10 H10 . 0.9300 ?
C11 C12 . 1.387(5) ?
C11 H11 . 0.9300 ?
C12 C13 . 1.356(5) ?
C12 H12 . 0.9300 ?
C13 C14 . 1.402(5) ?
C13 H13 . 0.9300 ?
C14 C15 . 1.408(4) ?
C14 C21 . 1.425(5) ?
C15 C16 . 1.441(4) ?
C16 C17 . 1.400(4) ?
C17 C18 . 1.403(5) ?
C17 C22 . 1.429(5) ?
C18 C19 . 1.357(5) ?
C18 H18 . 0.9300 ?
C19 C20 . 1.391(5) ?
C19 H19 . 0.9300 ?
C20 H20 . 0.9300 ?
C21 C22 . 1.345(5) ?
C21 H21 . 0.9300 ?
C22 H22 . 0.9300 ?
C23 C24 . 1.400(4) ?
C23 H23 . 0.9300 ?
C24 C25 . 1.361(5) ?
C24 H24 . 0.9300 ?
C25 C26 . 1.393(5) ?
C25 H25 . 0.9300 ?
C26 C27 . 1.411(4) ?
C26 C33 . 1.427(5) ?
C27 C28 . 1.444(4) ?
C28 C29 . 1.414(4) ?
C29 C30 . 1.403(5) ?
C29 C34 . 1.428(5) ?
C30 C31 . 1.358(5) ?
C30 H30 . 0.9300 ?
C31 C32 . 1.392(5) ?
C31 H31 . 0.9300 ?
C32 H32 . 0.9300 ?
C33 C34 . 1.344(5) ?
C33 H33 . 0.9300 ?
C34 H34 . 0.9300 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O2 La1 N2 C11 3_777 . . . -147.4(2) ?
O1 La1 N2 C11 . . . . -100.4(2) ?
O4 La1 N2 C11 . . . . -20.7(2) ?
O8 La1 N2 C11 . . . . 125.7(2) ?
N3 La1 N2 C11 . . . . -177.4(3) ?
O5 La1 N2 C11 . . . . -49.6(2) ?
N5 La1 N2 C11 . . . . 26.6(3) ?
O7 La1 N2 C11 . . . . 112.7(2) ?
N4 La1 N2 C11 . . . . 47.4(2) ?
O2 La1 N2 C15 3_777 . . . 30.4(3) ?
O1 La1 N2 C15 . . . . 77.3(2) ?
O4 La1 N2 C15 . . . . 157.0(2) ?
O8 La1 N2 C15 . . . . -56.6(2) ?
N3 La1 N2 C15 . . . . 0.3(2) ?
O5 La1 N2 C15 . . . . 128.1(2) ?
N5 La1 N2 C15 . . . . -155.73(19) ?
O7 La1 N2 C15 . . . . -69.6(2) ?
N4 La1 N2 C15 . . . . -134.9(2) ?
O2 La1 N3 C20 3_777 . . . 18.8(2) ?
O1 La1 N3 C20 . . . . 103.7(3) ?
O4 La1 N3 C20 . . . . 151.1(2) ?
O8 La1 N3 C20 . . . . -52.8(2) ?
N2 La1 N3 C20 . . . . -179.5(3) ?
O5 La1 N3 C20 . . . . 86.5(3) ?
N5 La1 N3 C20 . . . . -30.9(3) ?
O7 La1 N3 C20 . . . . -101.7(3) ?
N4 La1 N3 C20 . . . . -119.9(2) ?
O2 La1 N3 C16 3_777 . . . -162.5(2) ?
O1 La1 N3 C16 . . . . -77.6(2) ?
O4 La1 N3 C16 . . . . -30.2(3) ?
O8 La1 N3 C16 . . . . 125.8(2) ?
N2 La1 N3 C16 . . . . -0.8(2) ?
O5 La1 N3 C16 . . . . -94.8(2) ?
N5 La1 N3 C16 . . . . 147.8(2) ?
O7 La1 N3 C16 . . . . 77.0(2) ?
N4 La1 N3 C16 . . . . 58.7(2) ?
O2 La1 N4 C23 3_777 . . . -151.3(2) ?
O1 La1 N4 C23 . . . . 65.8(3) ?
O4 La1 N4 C23 . . . . 90.2(2) ?
O8 La1 N4 C23 . . . . -97.3(2) ?
N3 La1 N4 C23 . . . . -33.2(3) ?
N2 La1 N4 C23 . . . . 16.3(2) ?
O5 La1 N4 C23 . . . . 127.4(2) ?
N5 La1 N4 C23 . . . . -178.7(3) ?
O7 La1 N4 C23 . . . . -51.0(2) ?
O2 La1 N4 C27 3_777 . . . 35.3(3) ?
O1 La1 N4 C27 . . . . -107.6(2) ?
O4 La1 N4 C27 . . . . -83.2(2) ?
O8 La1 N4 C27 . . . . 89.3(2) ?
N3 La1 N4 C27 . . . . 153.4(2) ?
N2 La1 N4 C27 . . . . -157.1(2) ?
O5 La1 N4 C27 . . . . -45.9(2) ?
N5 La1 N4 C27 . . . . 8.0(2) ?
O7 La1 N4 C27 . . . . 135.6(2) ?
O2 La1 N5 C32 3_777 . . . 19.8(2) ?
O1 La1 N5 C32 . . . . -50.2(3) ?
O4 La1 N5 C32 . . . . -110.7(2) ?
O8 La1 N5 C32 . . . . 92.5(2) ?
N3 La1 N5 C32 . . . . 70.9(3) ?
N2 La1 N5 C32 . . . . -156.3(2) ?
O5 La1 N5 C32 . . . . -62.9(2) ?
O7 La1 N5 C32 . . . . 131.1(2) ?
N4 La1 N5 C32 . . . . 179.2(3) ?
O2 La1 N5 C28 3_777 . . . -166.6(2) ?
O1 La1 N5 C28 . . . . 123.5(2) ?
O4 La1 N5 C28 . . . . 62.9(2) ?
O8 La1 N5 C28 . . . . -93.9(2) ?
N3 La1 N5 C28 . . . . -115.5(2) ?
N2 La1 N5 C28 . . . . 17.3(3) ?
O5 La1 N5 C28 . . . . 110.8(2) ?
O7 La1 N5 C28 . . . . -55.3(2) ?
N4 La1 N5 C28 . . . . -7.1(2) ?
O2 La1 O1 C1 3_777 . . . 11.0(3) ?
O4 La1 O1 C1 . . . . 140.9(3) ?
O8 La1 O1 C1 . . . . -40.8(3) ?
N3 La1 O1 C1 . . . . -75.2(3) ?
N2 La1 O1 C1 . . . . -141.6(3) ?
O5 La1 O1 C1 . . . . 90.9(3) ?
N5 La1 O1 C1 . . . . 78.2(3) ?
O7 La1 O1 C1 . . . . -103.2(3) ?
N4 La1 O1 C1 . . . . 164.2(3) ?
O6 N6 O4 La1 . . . . 170.4(2) ?
O5 N6 O4 La1 . . . . -10.1(3) ?
O2 La1 O4 N6 3_777 . . . 4.9(2) ?
O1 La1 O4 N6 . . . . -64.73(18) ?
O8 La1 O4 N6 . . . . 117.36(19) ?
N3 La1 O4 N6 . . . . -110.21(18) ?
N2 La1 O4 N6 . . . . -136.97(19) ?
O5 La1 O4 N6 . . . . 5.63(16) ?
N5 La1 O4 N6 . . . . 70.76(18) ?
O7 La1 O4 N6 . . . . 172.49(17) ?
N4 La1 O4 N6 . . . . 131.5(2) ?
O6 N6 O5 La1 . . . . -170.9(3) ?
O4 N6 O5 La1 . . . . 9.6(3) ?
O2 La1 O5 N6 3_777 . . . 173.77(19) ?
O1 La1 O5 N6 . . . . 85.88(18) ?
O4 La1 O5 N6 . . . . -5.63(16) ?
O8 La1 O5 N6 . . . . -140.71(17) ?
N3 La1 O5 N6 . . . . 103.60(18) ?
N2 La1 O5 N6 . . . . 33.07(19) ?
N5 La1 O5 N6 . . . . -104.96(19) ?
O7 La1 O5 N6 . . . . -49.8(3) ?
N4 La1 O5 N6 . . . . -54.87(18) ?
O9 N7 O7 La1 . . . . -156.3(3) ?
O8 N7 O7 La1 . . . . 21.0(3) ?
O2 La1 O7 N7 3_777 . . . 13.6(2) ?
O1 La1 O7 N7 . . . . 112.44(18) ?
O4 La1 O7 N7 . . . . -155.40(17) ?
O8 La1 O7 N7 . . . . -12.01(18) ?
N3 La1 O7 N7 . . . . 82.79(19) ?
N2 La1 O7 N7 . . . . 151.4(2) ?
O5 La1 O7 N7 . . . . -119.1(3) ?
N5 La1 O7 N7 . . . . -68.74(19) ?
N4 La1 O7 N7 . . . . -113.51(19) ?
O9 N7 O8 La1 . . . . 154.8(3) ?
O7 N7 O8 La1 . . . . -22.5(3) ?
O2 La1 O8 N7 3_777 . . . -143.0(2) ?
O1 La1 O8 N7 . . . . -87.3(2) ?
O4 La1 O8 N7 . . . . 89.7(2) ?
N3 La1 O8 N7 . . . . -54.1(2) ?
N2 La1 O8 N7 . . . . -4.4(2) ?
O5 La1 O8 N7 . . . . 169.36(18) ?
N5 La1 O8 N7 . . . . 136.7(2) ?
O7 La1 O8 N7 . . . . 12.21(18) ?
N4 La1 O8 N7 . . . . 76.5(2) ?
La1 O1 C1 O2 . . . . 3.0(5) ?
La1 O1 C1 C2 . . . . -175.1(2) ?
La1 O2 C1 O1 3_777 . . . -135.8(5) ?
La1 O2 C1 C2 3_777 . . . 42.3(7) ?
C3 N1 C2 C1 . . . . -71.2(4) ?
C5 N1 C2 C1 . . . . 103.4(3) ?
O1 C1 C2 N1 . . . . -26.0(4) ?
O2 C1 C2 N1 . . . . 155.8(3) ?
C5 N1 C3 O3 . . . . -175.7(3) ?
C2 N1 C3 O3 . . . . -1.3(5) ?
C5 N1 C3 C4 . . . . 6.1(5) ?
C2 N1 C3 C4 . . . . -179.5(3) ?
C3 N1 C5 C6 . . . . -91.5(4) ?
C2 N1 C5 C6 . . . . 94.2(4) ?
C3 N1 C5 C10 . . . . 88.9(4) ?
C2 N1 C5 C10 . . . . -85.5(4) ?
C10 C5 C6 C7 . . . . -2.5(6) ?
N1 C5 C6 C7 . . . . 177.8(4) ?
C5 C6 C7 C8 . . . . 1.8(7) ?
C6 C7 C8 C9 . . . . 0.5(7) ?
C7 C8 C9 C10 . . . . -1.9(7) ?
C6 C5 C10 C9 . . . . 1.1(6) ?
N1 C5 C10 C9 . . . . -179.3(3) ?
C8 C9 C10 C5 . . . . 1.1(6) ?
C15 N2 C11 C12 . . . . 1.1(5) ?
La1 N2 C11 C12 . . . . 178.9(2) ?
N2 C11 C12 C13 . . . . 0.5(5) ?
C11 C12 C13 C14 . . . . -1.3(5) ?
C12 C13 C14 C15 . . . . 0.4(5) ?
C12 C13 C14 C21 . . . . -179.6(3) ?
C11 N2 C15 C14 . . . . -2.0(4) ?
La1 N2 C15 C14 . . . . -179.9(2) ?
C11 N2 C15 C16 . . . . 178.1(3) ?
La1 N2 C15 C16 . . . . 0.2(4) ?
C13 C14 C15 N2 . . . . 1.3(5) ?
C21 C14 C15 N2 . . . . -178.7(3) ?
C13 C14 C15 C16 . . . . -178.8(3) ?
C21 C14 C15 C16 . . . . 1.2(5) ?
C20 N3 C16 C17 . . . . 0.1(5) ?
La1 N3 C16 C17 . . . . -178.6(2) ?
C20 N3 C16 C15 . . . . -179.9(3) ?
La1 N3 C16 C15 . . . . 1.3(4) ?
N2 C15 C16 N3 . . . . -1.0(4) ?
C14 C15 C16 N3 . . . . 179.1(3) ?
N2 C15 C16 C17 . . . . 178.9(3) ?
C14 C15 C16 C17 . . . . -1.0(4) ?
N3 C16 C17 C18 . . . . 1.1(5) ?
C15 C16 C17 C18 . . . . -178.8(3) ?
N3 C16 C17 C22 . . . . 179.9(3) ?
C15 C16 C17 C22 . . . . 0.0(5) ?
C16 C17 C18 C19 . . . . -0.9(5) ?
C22 C17 C18 C19 . . . . -179.7(4) ?
C17 C18 C19 C20 . . . . -0.5(6) ?
C16 N3 C20 C19 . . . . -1.6(5) ?
La1 N3 C20 C19 . . . . 177.1(3) ?
C18 C19 C20 N3 . . . . 1.8(6) ?
C13 C14 C21 C22 . . . . 179.7(3) ?
C15 C14 C21 C22 . . . . -0.4(5) ?
C14 C21 C22 C17 . . . . -0.7(6) ?
C16 C17 C22 C21 . . . . 0.9(5) ?
C18 C17 C22 C21 . . . . 179.7(3) ?
C27 N4 C23 C24 . . . . 1.5(5) ?
La1 N4 C23 C24 . . . . -172.2(3) ?
N4 C23 C24 C25 . . . . 0.3(5) ?
C23 C24 C25 C26 . . . . -1.4(5) ?
C24 C25 C26 C27 . . . . 0.7(5) ?
C24 C25 C26 C33 . . . . -178.2(3) ?
C23 N4 C27 C26 . . . . -2.2(4) ?
La1 N4 C27 C26 . . . . 171.5(2) ?
C23 N4 C27 C28 . . . . 177.6(3) ?
La1 N4 C27 C28 . . . . -8.7(4) ?
C25 C26 C27 N4 . . . . 1.1(5) ?
C33 C26 C27 N4 . . . . -179.9(3) ?
C25 C26 C27 C28 . . . . -178.7(3) ?
C33 C26 C27 C28 . . . . 0.3(5) ?
C32 N5 C28 C29 . . . . 0.1(4) ?
La1 N5 C28 C29 . . . . -173.6(2) ?
C32 N5 C28 C27 . . . . 179.9(3) ?
La1 N5 C28 C27 . . . . 6.2(4) ?
N4 C27 C28 N5 . . . . 1.8(4) ?
C26 C27 C28 N5 . . . . -178.4(3) ?
N4 C27 C28 C29 . . . . -178.4(3) ?
C26 C27 C28 C29 . . . . 1.5(4) ?
N5 C28 C29 C30 . . . . -1.6(5) ?
C27 C28 C29 C30 . . . . 178.6(3) ?
N5 C28 C29 C34 . . . . 177.9(3) ?
C27 C28 C29 C34 . . . . -2.0(4) ?
C28 C29 C30 C31 . . . . 0.6(5) ?
C34 C29 C30 C31 . . . . -178.8(3) ?
C29 C30 C31 C32 . . . . 1.7(5) ?
C28 N5 C32 C31 . . . . 2.5(5) ?
La1 N5 C32 C31 . . . . 176.4(3) ?
C30 C31 C32 N5 . . . . -3.4(5) ?
C25 C26 C33 C34 . . . . 177.3(4) ?
C27 C26 C33 C34 . . . . -1.6(5) ?
C26 C33 C34 C29 . . . . 1.1(5) ?
C30 C29 C34 C33 . . . . -179.9(3) ?
C28 C29 C34 C33 . . . . 0.7(5) ?
