#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:20:00 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179719 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/21/7002140.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_7002140
loop_
_publ_author_name
'Albrecht, Markus'
'Yulia, Yeni'
'Exarchos, Anna'
'Nachev, Philipp'
'Fröhlich, Roland'
_publ_section_title
;
 1 : 1 vs. 2 : 1 coordination of pentadentate hydrazone-type ligands to
 lanthanide(iii) ions. Formation of cationic as well as dicationic
 complexes
;
_journal_issue                   36
_journal_name_full               'Dalton Transactions'
_journal_page_first              7421
_journal_page_last               7427
_journal_paper_doi               10.1039/b905049c
_journal_year                    2009
_chemical_formula_sum            'C21 H25 Cl3 La N5 O6'
_chemical_formula_weight         688.72
_chemical_name_systematic
;
?
;
_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   'at water and N from difmap, others geom'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.088(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.5637(1)
_cell_length_b                   11.5476(1)
_cell_length_c                   22.9725(3)
_cell_measurement_reflns_used    5030
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.88
_cell_measurement_theta_min      0.41
_cell_volume                     2767.13(5)
_computing_cell_refinement       'Collect (Nonius B.V., 1998)'
_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'SCHAKAL (Keller, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode Nonius FR591'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_sigmaI/netI    0.0452
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            16489
_diffrn_reflns_theta_full        27.93
_diffrn_reflns_theta_max         27.93
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    1.877
_exptl_absorpt_correction_T_max  0.8345
_exptl_absorpt_correction_T_min  0.6512
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV (Blessing, 1995 & 1997)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.653
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         4.483
_refine_diff_density_min         -1.428
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         6613
_refine_ls_number_restraints     34
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0477
_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)+(0.0834P)²+8.2599P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1329
_refine_ls_wR_factor_ref         0.1440
_reflns_number_gt                5330
_reflns_number_total             6613
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b905049c.txt
_cod_data_source_block           fro4565
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7002140
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_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
La La 1.09044(2) 0.19215(2) 0.889676(12) 0.02405(11) Uani 1 1 d . . .
O1 O 0.9566(4) 0.1097(4) 0.9652(2) 0.0472(10) Uani 1 1 d D . .
H11 H 0.886(5) 0.078(5) 0.940(3) 0.071 Uiso 1 1 d D . .
H12 H 1.004(6) 0.066(5) 0.996(3) 0.071 Uiso 1 1 d D . .
O2 O 1.0288(4) 0.3723(3) 0.94607(17) 0.0424(9) Uani 1 1 d D . .
H21 H 1.059(6) 0.388(6) 0.9865(15) 0.064 Uiso 1 1 d D . .
H22 H 0.952(4) 0.407(6) 0.927(3) 0.064 Uiso 1 1 d D . .
O3 O 1.2126(4) 0.2066(3) 0.99738(17) 0.0369(9) Uani 1 1 d D . .
H31 H 1.246(6) 0.143(4) 1.021(2) 0.055 Uiso 1 1 d D . .
H32 H 1.233(7) 0.284(3) 1.010(3) 0.055 Uiso 1 1 d D . .
O4 O 0.9346(4) 0.0184(4) 0.8452(2) 0.0467(10) Uani 1 1 d D . .
H41 H 0.942(7) -0.063(3) 0.840(3) 0.070 Uiso 1 1 d D . .
H42 H 0.864(5) 0.050(5) 0.860(3) 0.070 Uiso 1 1 d D . .
Cl1 Cl 1.14589(12) 0.13942(11) 0.77481(6) 0.0362(3) Uani 1 1 d . . .
O1A O 1.1784(3) -0.0083(3) 0.91721(17) 0.0328(8) Uani 1 1 d . . .
C2A C 1.2908(5) -0.0422(4) 0.9254(2) 0.0272(10) Uani 1 1 d . . .
C21A C 1.3238(5) -0.1640(4) 0.9405(2) 0.0283(10) Uani 1 1 d . . .
C22A C 1.4476(5) -0.2069(4) 0.9496(3) 0.0343(11) Uani 1 1 d . . .
H22A H 1.5166 -0.1584 0.9446 0.041 Uiso 1 1 calc R . .
C23A C 1.4699(6) -0.3215(5) 0.9660(3) 0.0435(14) Uani 1 1 d . . .
H23A H 1.5540 -0.3507 0.9719 0.052 Uiso 1 1 calc R . .
C24A C 1.3692(6) -0.3929(5) 0.9736(3) 0.0436(14) Uani 1 1 d . . .
H24A H 1.3852 -0.4698 0.9861 0.052 Uiso 1 1 calc R . .
C25A C 1.2450(6) -0.3519(5) 0.9631(3) 0.0507(16) Uani 1 1 d . . .
H25A H 1.1764 -0.4017 0.9668 0.061 Uiso 1 1 calc R . .
C26A C 1.2216(6) -0.2388(5) 0.9472(3) 0.0511(17) Uani 1 1 d . . .
H26A H 1.1369 -0.2109 0.9407 0.061 Uiso 1 1 calc R . .
N3A N 1.3868(4) 0.0336(4) 0.9221(2) 0.0288(9) Uani 1 1 d . . .
H3A H 1.451(6) 0.016(5) 0.921(3) 0.035 Uiso 1 1 d . . .
N4A N 1.3507(4) 0.1440(3) 0.90456(18) 0.0265(8) Uani 1 1 d . . .
C5A C 1.4385(4) 0.2196(4) 0.9041(2) 0.0272(10) Uani 1 1 d . . .
H5A H 1.5250 0.2014 0.9174 0.033 Uiso 1 1 calc R . .
C6A C 1.4011(4) 0.3355(4) 0.8822(2) 0.0256(9) Uani 1 1 d . . .
N7A N 1.2744(4) 0.3538(3) 0.86502(17) 0.0252(8) Uani 1 1 d . . .
C8A C 1.4933(5) 0.4172(4) 0.8752(2) 0.0317(10) Uani 1 1 d . . .
H8A H 1.5803 0.4026 0.8891 0.038 Uiso 1 1 calc R . .
C9A C 1.4561(5) 0.5204(5) 0.8474(2) 0.0350(11) Uani 1 1 d . . .
H9A H 1.5172 0.5775 0.8427 0.042 Uiso 1 1 calc R . .
C8B C 1.3298(5) 0.5385(5) 0.8268(3) 0.0368(12) Uani 1 1 d . . .
H8B H 1.3028 0.6067 0.8062 0.044 Uiso 1 1 calc R . .
C6B C 1.2400(5) 0.4537(4) 0.8367(2) 0.0295(10) Uani 1 1 d . . .
C5B C 1.1041(5) 0.4676(4) 0.8123(2) 0.0327(11) Uani 1 1 d . . .
H5B H 1.0747 0.5343 0.7909 0.039 Uiso 1 1 calc R . .
N4B N 1.0266(4) 0.3870(3) 0.82097(18) 0.0262(8) Uani 1 1 d . . .
N3B N 0.9014(4) 0.3974(4) 0.7953(2) 0.0302(9) Uani 1 1 d . . .
H3B H 0.881(6) 0.453(5) 0.778(3) 0.036 Uiso 1 1 d . . .
C2B C 0.8212(5) 0.3140(4) 0.8081(2) 0.0298(10) Uani 1 1 d . . .
C21B C 0.6874(5) 0.3138(4) 0.7767(2) 0.0288(10) Uani 1 1 d . . .
C22B C 0.6387(5) 0.3957(5) 0.7344(3) 0.0387(12) Uani 1 1 d . . .
H22B H 0.6919 0.4552 0.7242 0.046 Uiso 1 1 calc R . .
C23B C 0.5123(6) 0.3894(6) 0.7076(3) 0.0468(14) Uani 1 1 d . . .
H23B H 0.4796 0.4455 0.6795 0.056 Uiso 1 1 calc R . .
C24B C 0.4339(6) 0.3021(5) 0.7213(3) 0.0433(14) Uani 1 1 d . . .
H24B H 0.3479 0.2989 0.7029 0.052 Uiso 1 1 calc R . .
C25B C 0.4813(5) 0.2195(5) 0.7620(3) 0.0408(13) Uani 1 1 d . . .
H25B H 0.4279 0.1591 0.7709 0.049 Uiso 1 1 calc R . .
C26B C 0.6069(5) 0.2247(5) 0.7898(2) 0.0330(11) Uani 1 1 d . . .
H26B H 0.6385 0.1681 0.8177 0.040 Uiso 1 1 calc R . .
O1B O 0.8601(3) 0.2378(3) 0.84413(18) 0.0398(9) Uani 1 1 d . . .
Cl12 Cl 0.68849(11) 0.00735(11) 0.92259(6) 0.0356(3) Uani 1 1 d . . .
Cl11 Cl 0.8352(2) 0.57984(16) 0.92413(8) 0.0656(5) Uani 1 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'
Cl Cl 0.1484 0.1585 '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
O1A La O1B 125.43(12) . . ?
O1A La O1 73.39(13) . . ?
O1B La O1 76.33(13) . . ?
O1A La O2 136.05(12) . . ?
O1B La O2 74.91(14) . . ?
O1 La O2 75.71(14) . . ?
O1A La O3 73.46(12) . . ?
O1B La O3 132.33(13) . . ?
O1 La O3 68.19(13) . . ?
O2 La O3 66.39(12) . . ?
O1A La O4 65.96(12) . . ?
O1B La O4 60.73(13) . . ?
O1 La O4 67.27(14) . . ?
O2 La O4 127.01(14) . . ?
O3 La O4 126.07(14) . . ?
O1A La N4B 158.42(12) . . ?
O1B La N4B 57.79(12) . . ?
O1 La N4B 124.86(13) . . ?
O2 La N4B 64.80(12) . . ?
O3 La N4B 121.85(12) . . ?
O4 La N4B 108.05(13) . . ?
O1A La N4A 57.95(11) . . ?
O1B La N4A 163.01(13) . . ?
O1 La N4A 118.68(13) . . ?
O2 La N4A 114.99(13) . . ?
O3 La N4A 64.14(12) . . ?
O4 La N4A 115.62(13) . . ?
N4B La N4A 112.37(12) . . ?
O1A La N7A 114.71(11) . . ?
O1B La N7A 115.14(11) . . ?
O1 La N7A 147.86(13) . . ?
O2 La N7A 78.68(13) . . ?
O3 La N7A 83.95(12) . . ?
O4 La N7A 144.87(13) . . ?
N4B La N7A 57.35(11) . . ?
N4A La N7A 57.01(11) . . ?
O1A La Cl1 85.15(9) . . ?
O1B La Cl1 89.24(10) . . ?
O1 La Cl1 138.96(11) . . ?
O2 La Cl1 137.56(10) . . ?
O3 La Cl1 138.31(9) . . ?
O4 La Cl1 72.13(10) . . ?
N4B La Cl1 73.37(9) . . ?
N4A La Cl1 74.17(9) . . ?
N7A La Cl1 72.96(9) . . ?
La O1 H11 101(5) . . ?
La O1 H12 115(5) . . ?
H11 O1 H12 122(4) . . ?
La O2 H21 125(4) . . ?
La O2 H22 111(4) . . ?
H21 O2 H22 121(4) . . ?
La O3 H31 126(4) . . ?
La O3 H32 114(4) . . ?
H31 O3 H32 120(4) . . ?
La O4 H41 136(4) . . ?
La O4 H42 92(4) . . ?
H41 O4 H42 121(4) . . ?
C2A O1A La 129.2(3) . . ?
O1A C2A N3A 119.8(4) . . ?
O1A C2A C21A 121.6(4) . . ?
N3A C2A C21A 118.6(4) . . ?
C22A C21A C26A 119.1(5) . . ?
C22A C21A C2A 124.0(5) . . ?
C26A C21A C2A 116.9(5) . . ?
C21A C22A C23A 119.9(5) . . ?
C21A C22A H22A 120.1 . . ?
C23A C22A H22A 120.1 . . ?
C24A C23A C22A 120.3(5) . . ?
C24A C23A H23A 119.8 . . ?
C22A C23A H23A 119.8 . . ?
C23A C24A C25A 120.2(5) . . ?
C23A C24A H24A 119.9 . . ?
C25A C24A H24A 119.9 . . ?
C26A C25A C24A 120.1(6) . . ?
C26A C25A H25A 119.9 . . ?
C24A C25A H25A 119.9 . . ?
C25A C26A C21A 120.3(6) . . ?
C25A C26A H26A 119.9 . . ?
C21A C26A H26A 119.9 . . ?
C2A N3A N4A 116.3(4) . . ?
C2A N3A H3A 123(5) . . ?
N4A N3A H3A 119(5) . . ?
C5A N4A N3A 118.1(4) . . ?
C5A N4A La 124.7(3) . . ?
N3A N4A La 116.5(3) . . ?
N4A C5A C6A 118.2(4) . . ?
N4A C5A H5A 120.9 . . ?
C6A C5A H5A 120.9 . . ?
N7A C6A C8A 122.8(4) . . ?
N7A C6A C5A 116.5(4) . . ?
C8A C6A C5A 120.5(4) . . ?
C6B N7A C6A 117.0(4) . . ?
C6B N7A La 121.6(3) . . ?
C6A N7A La 121.4(3) . . ?
C9A C8A C6A 119.3(5) . . ?
C9A C8A H8A 120.4 . . ?
C6A C8A H8A 120.4 . . ?
C8B C9A C8A 119.0(5) . . ?
C8B C9A H9A 120.5 . . ?
C8A C9A H9A 120.5 . . ?
C9A C8B C6B 119.1(5) . . ?
C9A C8B H8B 120.4 . . ?
C6B C8B H8B 120.4 . . ?
N7A C6B C8B 122.6(5) . . ?
N7A C6B C5B 116.8(4) . . ?
C8B C6B C5B 120.5(5) . . ?
N4B C5B C6B 118.4(4) . . ?
N4B C5B H5B 120.8 . . ?
C6B C5B H5B 120.8 . . ?
C5B N4B N3B 118.0(4) . . ?
C5B N4B La 125.2(3) . . ?
N3B N4B La 116.7(3) . . ?
C2B N3B N4B 116.3(4) . . ?
C2B N3B H3B 125(5) . . ?
N4B N3B H3B 118(5) . . ?
O1B C2B N3B 120.2(5) . . ?
O1B C2B C21B 121.1(5) . . ?
N3B C2B C21B 118.7(4) . . ?
C22B C21B C26B 118.7(5) . . ?
C22B C21B C2B 123.8(5) . . ?
C26B C21B C2B 117.5(4) . . ?
C23B C22B C21B 120.0(5) . . ?
C23B C22B H22B 120.0 . . ?
C21B C22B H22B 120.0 . . ?
C24B C23B C22B 120.8(6) . . ?
C24B C23B H23B 119.6 . . ?
C22B C23B H23B 119.6 . . ?
C23B C24B C25B 119.9(5) . . ?
C23B C24B H24B 120.1 . . ?
C25B C24B H24B 120.1 . . ?
C24B C25B C26B 120.4(6) . . ?
C24B C25B H25B 119.8 . . ?
C26B C25B H25B 119.8 . . ?
C25B C26B C21B 120.3(5) . . ?
C25B C26B H26B 119.8 . . ?
C21B C26B H26B 119.8 . . ?
C2B O1B La 128.2(3) . . ?
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 O1A 2.536(3) . ?
La O1B 2.548(4) . ?
La O1 2.586(4) . ?
La O2 2.588(4) . ?
La O3 2.609(4) . ?
La O4 2.692(4) . ?
La N4B 2.770(4) . ?
La N4A 2.773(4) . ?
La N7A 2.816(4) . ?
La Cl1 2.8576(13) . ?
O1 H11 0.95(3) . ?
O1 H12 0.95(3) . ?
O2 H21 0.95(3) . ?
O2 H22 0.95(3) . ?
O3 H31 0.95(3) . ?
O3 H32 0.95(3) . ?
O4 H41 0.96(3) . ?
O4 H42 0.95(3) . ?
O1A C2A 1.237(6) . ?
C2A N3A 1.351(6) . ?
C2A C21A 1.477(7) . ?
C21A C22A 1.384(7) . ?
C21A C26A 1.410(8) . ?
C22A C23A 1.386(7) . ?
C22A H22A 0.9400 . ?
C23A C24A 1.379(9) . ?
C23A H23A 0.9400 . ?
C24A C25A 1.380(9) . ?
C24A H24A 0.9400 . ?
C25A C26A 1.367(9) . ?
C25A H25A 0.9400 . ?
C26A H26A 0.9400 . ?
N3A N4A 1.373(6) . ?
N3A H3A 0.71(6) . ?
N4A C5A 1.275(6) . ?
C5A C6A 1.461(7) . ?
C5A H5A 0.9400 . ?
C6A N7A 1.351(6) . ?
C6A C8A 1.385(7) . ?
N7A C6B 1.345(6) . ?
C8A C9A 1.379(8) . ?
C8A H8A 0.9400 . ?
C9A C8B 1.360(8) . ?
C9A H9A 0.9400 . ?
C8B C6B 1.406(7) . ?
C8B H8B 0.9400 . ?
C6B C5B 1.466(7) . ?
C5B N4B 1.275(6) . ?
C5B H5B 0.9400 . ?
N4B N3B 1.366(5) . ?
N3B C2B 1.345(6) . ?
N3B H3B 0.78(6) . ?
C2B O1B 1.234(6) . ?
C2B C21B 1.482(7) . ?
C21B C22B 1.394(7) . ?
C21B C26B 1.397(7) . ?
C22B C23B 1.382(8) . ?
C22B H22B 0.9400 . ?
C23B C24B 1.373(9) . ?
C23B H23B 0.9400 . ?
C24B C25B 1.373(9) . ?
C24B H24B 0.9400 . ?
C25B C26B 1.381(8) . ?
C25B H25B 0.9400 . ?
C26B H26B 0.9400 . ?
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1B La O1A C2A 160.2(4) . . . . ?
O1 La O1A C2A -140.8(5) . . . . ?
O2 La O1A C2A -93.7(5) . . . . ?
O3 La O1A C2A -69.2(4) . . . . ?
O4 La O1A C2A 147.2(5) . . . . ?
N4B La O1A C2A 69.0(6) . . . . ?
N4A La O1A C2A 0.2(4) . . . . ?
N7A La O1A C2A 5.9(5) . . . . ?
Cl1 La O1A C2A 74.6(4) . . . . ?
La O1A C2A N3A 2.6(7) . . . . ?
La O1A C2A C21A -179.1(3) . . . . ?
O1A C2A C21A C22A 179.3(5) . . . . ?
N3A C2A C21A C22A -2.3(8) . . . . ?
O1A C2A C21A C26A -2.2(8) . . . . ?
N3A C2A C21A C26A 176.2(5) . . . . ?
C26A C21A C22A C23A -1.1(9) . . . . ?
C2A C21A C22A C23A 177.3(5) . . . . ?
C21A C22A C23A C24A -0.3(10) . . . . ?
C22A C23A C24A C25A 2.2(10) . . . . ?
C23A C24A C25A C26A -2.5(11) . . . . ?
C24A C25A C26A C21A 1.1(11) . . . . ?
C22A C21A C26A C25A 0.8(10) . . . . ?
C2A C21A C26A C25A -177.8(6) . . . . ?
O1A C2A N3A N4A -5.3(7) . . . . ?
C21A C2A N3A N4A 176.3(4) . . . . ?
C2A N3A N4A C5A 176.1(5) . . . . ?
C2A N3A N4A La 5.3(5) . . . . ?
O1A La N4A C5A -173.0(4) . . . . ?
O1B La N4A C5A 80.0(6) . . . . ?
O1 La N4A C5A -129.6(4) . . . . ?
O2 La N4A C5A -42.8(4) . . . . ?
O3 La N4A C5A -87.0(4) . . . . ?
O4 La N4A C5A 153.4(4) . . . . ?
N4B La N4A C5A 28.8(4) . . . . ?
N7A La N4A C5A 13.1(4) . . . . ?
Cl1 La N4A C5A 92.8(4) . . . . ?
O1A La N4A N3A -2.9(3) . . . . ?
O1B La N4A N3A -109.8(5) . . . . ?
O1 La N4A N3A 40.5(4) . . . . ?
O2 La N4A N3A 127.3(3) . . . . ?
O3 La N4A N3A 83.1(3) . . . . ?
O4 La N4A N3A -36.4(4) . . . . ?
N4B La N4A N3A -161.1(3) . . . . ?
N7A La N4A N3A -176.8(4) . . . . ?
Cl1 La N4A N3A -97.1(3) . . . . ?
N3A N4A C5A C6A 176.6(4) . . . . ?
La N4A C5A C6A -13.5(6) . . . . ?
N4A C5A C6A N7A 1.1(7) . . . . ?
N4A C5A C6A C8A -173.4(5) . . . . ?
C8A C6A N7A C6B 4.1(7) . . . . ?
C5A C6A N7A C6B -170.3(4) . . . . ?
C8A C6A N7A La -174.5(4) . . . . ?
C5A C6A N7A La 11.1(6) . . . . ?
O1A La N7A C6B 164.0(4) . . . . ?
O1B La N7A C6B 7.0(4) . . . . ?
O1 La N7A C6B -97.9(4) . . . . ?
O2 La N7A C6B -60.2(4) . . . . ?
O3 La N7A C6B -127.3(4) . . . . ?
O4 La N7A C6B 81.2(4) . . . . ?
N4B La N7A C6B 7.0(3) . . . . ?
N4A La N7A C6B 169.7(4) . . . . ?
Cl1 La N7A C6B 87.8(4) . . . . ?
O1A La N7A C6A -17.4(4) . . . . ?
O1B La N7A C6A -174.4(3) . . . . ?
O1 La N7A C6A 80.7(4) . . . . ?
O2 La N7A C6A 118.3(4) . . . . ?
O3 La N7A C6A 51.3(4) . . . . ?
O4 La N7A C6A -100.2(4) . . . . ?
N4B La N7A C6A -174.5(4) . . . . ?
N4A La N7A C6A -11.7(3) . . . . ?
Cl1 La N7A C6A -93.6(3) . . . . ?
N7A C6A C8A C9A -2.6(8) . . . . ?
C5A C6A C8A C9A 171.6(5) . . . . ?
C6A C8A C9A C8B -1.0(8) . . . . ?
C8A C9A C8B C6B 2.8(8) . . . . ?
C6A N7A C6B C8B -2.2(7) . . . . ?
La N7A C6B C8B 176.4(4) . . . . ?
C6A N7A C6B C5B 173.4(4) . . . . ?
La N7A C6B C5B -8.0(6) . . . . ?
C9A C8B C6B N7A -1.2(9) . . . . ?
C9A C8B C6B C5B -176.6(5) . . . . ?
N7A C6B C5B N4B 2.3(8) . . . . ?
C8B C6B C5B N4B 178.0(5) . . . . ?
C6B C5B N4B N3B -176.3(5) . . . . ?
C6B C5B N4B La 4.8(7) . . . . ?
O1A La N4B C5B -80.3(5) . . . . ?
O1B La N4B C5B 174.0(5) . . . . ?
O1 La N4B C5B 135.2(4) . . . . ?
O2 La N4B C5B 86.5(4) . . . . ?
O3 La N4B C5B 50.9(5) . . . . ?
O4 La N4B C5B -150.4(4) . . . . ?
N4A La N4B C5B -21.6(5) . . . . ?
N7A La N4B C5B -6.0(4) . . . . ?
Cl1 La N4B C5B -86.1(4) . . . . ?
O1A La N4B N3B 100.8(4) . . . . ?
O1B La N4B N3B -4.9(3) . . . . ?
O1 La N4B N3B -43.7(4) . . . . ?
O2 La N4B N3B -92.4(3) . . . . ?
O3 La N4B N3B -128.0(3) . . . . ?
O4 La N4B N3B 30.7(4) . . . . ?
N4A La N4B N3B 159.5(3) . . . . ?
N7A La N4B N3B 175.1(4) . . . . ?
Cl1 La N4B N3B 95.0(3) . . . . ?
C5B N4B N3B C2B -176.4(5) . . . . ?
La N4B N3B C2B 2.6(6) . . . . ?
N4B N3B C2B O1B 4.5(7) . . . . ?
N4B N3B C2B C21B -173.6(4) . . . . ?
O1B C2B C21B C22B -178.3(5) . . . . ?
N3B C2B C21B C22B -0.2(8) . . . . ?
O1B C2B C21B C26B 0.5(8) . . . . ?
N3B C2B C21B C26B 178.6(5) . . . . ?
C26B C21B C22B C23B 1.6(9) . . . . ?
C2B C21B C22B C23B -179.6(6) . . . . ?
C21B C22B C23B C24B -1.0(10) . . . . ?
C22B C23B C24B C25B -0.3(10) . . . . ?
C23B C24B C25B C26B 1.0(9) . . . . ?
C24B C25B C26B C21B -0.3(8) . . . . ?
C22B C21B C26B C25B -1.0(8) . . . . ?
C2B C21B C26B C25B -179.9(5) . . . . ?
N3B C2B O1B La -11.0(8) . . . . ?
C21B C2B O1B La 167.1(3) . . . . ?
O1A La O1B C2B -145.8(4) . . . . ?
O1 La O1B C2B 156.5(5) . . . . ?
O2 La O1B C2B 77.9(5) . . . . ?
O3 La O1B C2B 114.1(5) . . . . ?
O4 La O1B C2B -132.2(5) . . . . ?
N4B La O1B C2B 8.4(4) . . . . ?
N4A La O1B C2B -50.1(7) . . . . ?
N7A La O1B C2B 8.4(5) . . . . ?
Cl1 La O1B C2B -62.3(5) . . . . ?
