#------------------------------------------------------------------------------
#$Date: 2021-07-31 11:27:07 +0300 (Sat, 31 Jul 2021) $
#$Revision: 267856 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/42/1564286.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_1564286
loop_
_publ_author_name
'Boukhemis, Ouafa'
'Bendjeddou, Lamia'
'Platas-Iglesias, Carlos'
'Esteban-Gómez, David'
'Carcelli, Mauro'
'Merazig, Hocine'
_publ_section_title
;
 Hydrothermal synthesis of six new lanthanides coordination polymers based
 on 1-H-benzimidazole-5-carboxylic acid: Structure, Hirshfeld analysis,
 thermal and spectroscopic properties
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119740
_journal_paper_doi               10.1016/j.ica.2020.119740
_journal_volume                  510
_journal_year                    2020
_chemical_absolute_configuration .
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C24 H17 La N6 O7 '
_chemical_formula_sum            'C24 H17 La N6 O7'
_chemical_formula_weight         640.35
_chemical_name_systematic
;
Catena-Poly [aqua( μ3-1H-benzimidazole-5-carboxylato κ4 N:O⁵ ,O⁵', O⁵')
( μ2-1H-benzimidazole-5-carboxylato κ2 O⁵ ,O⁵') (
μ2-1H-benzimidazole-5-carboxylato κ2 O⁵ ,O⁵') lantanium(III)]
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                105.5610(10)
_cell_angle_beta                 96.2640(10)
_cell_angle_gamma                108.9940(10)
_cell_formula_units_Z            2
_cell_length_a                   8.9408(2)
_cell_length_b                   11.7861(3)
_cell_length_c                   12.1424(3)
_cell_measurement_reflns_used    9992
_cell_measurement_temperature    296
_cell_measurement_theta_max      35.02
_cell_measurement_theta_min      4.29
_cell_volume                     1138.10(5)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEPIII (Farrugia, 2012)'
_computing_publication_material
;
WinGX (Farrugia, 2012), 
Mercury (Version 1.4; Macrae et al., 2006) and POVRay
(Persistence of Vision Team, 2004)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2002 (Burla et al, 2003)'
_diffrn_ambient_temperature      296
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device       'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0136
_diffrn_reflns_av_unetI/netI     0.0093
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            22250
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         5.081
_exptl_absorpt_coefficient_mu    1.939
_exptl_absorpt_correction_T_max  0.7469
_exptl_absorpt_correction_T_min  0.7035
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014) was used for absorption correction.
wR2(int) was 0.0632 before and 0.0252 after correction.
The Ratio of minimum to maximum transmission is 0.8295.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.869
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.407
_refine_diff_density_min         -0.300
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         4597
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0130
_refine_ls_R_factor_gt           0.0128
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0168P)²+0.7817P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0337
_refine_ls_wR_factor_ref         0.0344
_reflns_number_gt                4530
_reflns_number_total             4597
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2020-510-119740.cif
_cod_data_source_block           1
_cod_original_formula_sum        'C24 H17 La N6 O7 '
_cod_database_code               1564286
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
La1 La 0.23146(2) 0.11623(2) 0.51154(2) 0.00876(3) Uani 1 1 d . . . . .
O1W O 0.36426(13) 0.00492(10) 0.36916(10) 0.0139(2) Uani 1 1 d . . . . .
H1W H 0.404(2) -0.048(2) 0.3684(18) 0.021 Uiso 1 1 d . . . . .
H2W H 0.375(2) 0.0202(19) 0.3098(19) 0.021 Uiso 1 1 d . . . . .
O4 O 0.43690(12) 0.33808(10) 0.69205(9) 0.0153(2) Uani 1 1 d . . . . .
O3 O 0.50031(12) 0.16847(9) 0.64396(9) 0.0132(2) Uani 1 1 d . . . . .
O5 O -0.09884(12) 0.10584(9) 0.49325(9) 0.0134(2) Uani 1 1 d . . . . .
O2 O -0.06667(12) -0.04780(10) 0.69328(9) 0.0169(2) Uani 1 1 d . . . . .
N6 N -0.46743(15) 0.43856(11) 0.35891(11) 0.0130(2) Uani 1 1 d . . . . .
H6N H -0.464530 0.498441 0.330414 0.016 Uiso 1 1 calc R . . . .
O7 O 0.11075(12) 0.27457(10) 0.50098(9) 0.0151(2) Uani 1 1 d . . . . .
N3 N 1.12847(15) 0.36349(12) 0.81982(11) 0.0163(3) Uani 1 1 d . . . . .
H3N H 1.138303 0.291678 0.792047 0.020 Uiso 1 1 calc R . . . .
O1 O 0.14112(13) 0.12276(10) 0.69792(9) 0.0154(2) Uani 1 1 d . . . . .
N5 N -0.56666(14) 0.27998(11) 0.43050(11) 0.0122(2) Uani 1 1 d . . . . .
C18 C -0.15019(17) 0.27464(13) 0.44226(12) 0.0107(3) Uani 1 1 d . . . . .
N4 N 1.20031(15) 0.57153(12) 0.91303(11) 0.0171(3) Uani 1 1 d . . . . .
C23 C -0.30854(16) 0.23567(13) 0.45717(12) 0.0104(3) Uani 1 1 d . . . . .
H23 H -0.349186 0.169026 0.486260 0.013 Uiso 1 1 calc R . . . .
N1 N 0.54748(15) 0.19202(12) 1.07423(11) 0.0161(3) Uani 1 1 d . . . . .
H1N H 0.620865 0.253859 1.063237 0.019 Uiso 1 1 calc R . . . .
C19 C -0.08931(17) 0.37452(13) 0.39610(12) 0.0118(3) Uani 1 1 d . . . . .
H19 H 0.016920 0.397993 0.386196 0.014 Uiso 1 1 calc R . . . .
C22 C -0.40473(16) 0.29969(13) 0.42712(12) 0.0105(3) Uani 1 1 d . . . . .
N2 N 0.42741(16) 0.05080(12) 1.16014(11) 0.0169(3) Uani 1 1 d . . . . .
C24 C -0.59630(17) 0.36483(13) 0.38910(13) 0.0137(3) Uani 1 1 d . . . . .
H24 H -0.696467 0.373219 0.381377 0.016 Uiso 1 1 calc R . . . .
C14 C 0.98647(17) 0.38691(14) 0.81194(12) 0.0136(3) Uani 1 1 d . . . . .
C21 C -0.34167(17) 0.39939(13) 0.38253(12) 0.0109(3) Uani 1 1 d . . . . .
C15 C 0.82742(17) 0.30861(14) 0.75684(13) 0.0141(3) Uani 1 1 d . . . . .
H15 H 0.799208 0.222488 0.718480 0.017 Uiso 1 1 calc R . . . .
C17 C -0.04007(17) 0.21458(13) 0.48083(12) 0.0110(3) Uani 1 1 d . . . . .
C7 C 0.31657(18) 0.12540(14) 0.90096(13) 0.0148(3) Uani 1 1 d . . . . .
H7 H 0.365121 0.186295 0.867239 0.018 Uiso 1 1 calc R . . . .
C2 C 0.16231(17) 0.03408(14) 0.85021(12) 0.0135(3) Uani 1 1 d . . . . .
C20 C -0.18354(17) 0.43784(13) 0.36549(12) 0.0117(3) Uani 1 1 d . . . . .
H20 H -0.143558 0.503290 0.334837 0.014 Uiso 1 1 calc R . . . .
C16 C 1.24889(18) 0.47610(15) 0.87993(13) 0.0176(3) Uani 1 1 d . . . . .
H16 H 1.357016 0.485223 0.896446 0.021 Uiso 1 1 calc R . . . .
C3 C 0.09060(18) -0.05944(14) 0.90121(13) 0.0167(3) Uani 1 1 d . . . . .
H3 H -0.010943 -0.121453 0.863732 0.020 Uiso 1 1 calc R . . . .
C4 C 0.16803(19) -0.06059(14) 1.00522(13) 0.0176(3) Uani 1 1 d . . . . .
H4 H 0.119497 -0.121490 1.038940 0.021 Uiso 1 1 calc R . . . .
C13 C 1.03321(18) 0.51762(14) 0.87072(12) 0.0143(3) Uani 1 1 d . . . . .
C8 C 0.55911(18) 0.14494(14) 1.16330(13) 0.0165(3) Uani 1 1 d . . . . .
H8 H 0.652179 0.176308 1.221909 0.020 Uiso 1 1 calc R . . . .
C1 C 0.07130(17) 0.03505(14) 0.73978(12) 0.0130(3) Uani 1 1 d . . . . .
C11 C 0.75749(18) 0.49536(14) 0.82141(13) 0.0154(3) Uani 1 1 d . . . . .
H11 H 0.678182 0.530539 0.824199 0.018 Uiso 1 1 calc R . . . .
C10 C 0.71216(17) 0.36446(13) 0.76145(12) 0.0127(3) Uani 1 1 d . . . . .
C12 C 0.91615(19) 0.57256(14) 0.87596(13) 0.0165(3) Uani 1 1 d . . . . .
H12 H 0.944162 0.658514 0.914993 0.020 Uiso 1 1 calc R . . . .
C6 C 0.39464(17) 0.12143(14) 1.00419(13) 0.0143(3) Uani 1 1 d . . . . .
C9 C 0.54003(17) 0.28683(13) 0.69704(12) 0.0119(3) Uani 1 1 d . . . . .
C5 C 0.32181(18) 0.03259(14) 1.05858(12) 0.0143(3) Uani 1 1 d . . . . .
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 La1 O1W 142.60(4) . . . yes
O1 La1 O3 80.93(4) . . . yes
O1 La1 O4 69.64(4) . . . yes
O1 La1 O5 67.85(3) . . . yes
O1 La1 O7 86.54(4) . . . yes
O1 La1 N5 136.22(4) . . 1_655 yes
O1 La1 O2 129.74(4) . . 2_556 yes
O1 La1 O5 72.51(4) . . 2_556 yes
O1W La1 O3 79.61(4) . . . yes
O1W La1 O4 116.93(4) . . . yes
O1W La1 O5 131.46(3) . . . yes
O1W La1 O7 130.73(4) . . . yes
O1W La1 N5 69.49(4) . . 1_655 yes
O1W La1 O2 70.86(4) . . 2_556 yes
O1W La1 O5 79.11(4) . . 2_556 yes
O3 La1 O4 48.23(3) . . . yes
O3 La1 O5 147.42(3) . . . yes
O3 La1 O7 123.65(4) . . . yes
O3 La1 N5 78.49(4) . . 1_655 yes
O2 La1 O3 148.52(4) 2_556 . . yes
O3 La1 O5 98.32(4) . . 2_556 yes
O4 La1 O5 109.07(3) . . . yes
O4 La1 O7 75.86(3) . . . yes
O4 La1 N5 67.78(4) . . 1_655 yes
O2 La1 O4 140.25(4) 2_556 . . yes
O4 La1 O5 132.32(3) . . 2_556 yes
O5 La1 O7 48.00(3) . . . yes
O5 La1 N5 117.92(4) . . 1_655 yes
O2 La1 O5 64.01(3) 2_556 . . yes
O5 La1 O5 81.46(3) . . 2_556 yes
O7 La1 N5 73.81(4) . . 1_655 yes
O2 La1 O7 72.01(4) 2_556 . . yes
O5 La1 O7 129.45(4) 2_556 . . yes
O2 La1 N5 81.12(4) 2_556 . 1_655 yes
O5 La1 N5 148.53(4) 2_556 . 1_655 yes
O2 La1 O5 86.82(4) 2_556 . 2_556 yes
La1 O1 C1 132.22(10) . . . yes
La1 O2 C1 129.82(10) 2_556 . . yes
La1 O3 C9 101.54(9) . . . yes
La1 O4 C9 88.44(9) . . . yes
La1 O5 C17 83.99(9) . . . yes
La1 O5 La1 98.55(4) . . 2_556 yes
La1 O5 C17 172.10(9) 2_556 . . yes
La1 O7 C17 104.68(10) . . . yes
C6 N1 C8 106.60(13) . . . yes
La1 O1W H2W 121.1(15) . . . no
H1W O1W H2W 105(2) . . . no
La1 O1W H1W 134.2(15) . . . no
C5 N2 C8 103.98(13) . . . yes
C14 N3 C16 106.33(13) . . . yes
C13 N4 C16 104.21(13) . . . yes
La1 N5 C24 127.18(10) 1_455 . . yes
C22 N5 C24 104.52(13) . . . yes
La1 N5 C22 128.24(10) 1_455 . . yes
C21 N6 C24 106.88(13) . . . yes
O1 C1 O2 123.50(14) . . . yes
O1 C1 C2 117.17(14) . . . yes
C6 N1 H1N 127.00 . . . no
C8 N1 H1N 127.00 . . . no
O2 C1 C2 119.33(14) . . . yes
C1 C2 C3 119.69(14) . . . no
C1 C2 C7 119.21(14) . . . no
C3 C2 C7 121.11(14) . . . no
C16 N3 H3N 127.00 . . . no
C14 N3 H3N 127.00 . . . no
C2 C3 C4 121.40(15) . . . no
C3 C4 C5 118.02(15) . . . no
N2 C5 C6 110.06(14) . . . yes
N2 C5 C4 129.91(15) . . . yes
C4 C5 C6 119.93(14) . . . no
N1 C6 C5 105.03(13) . . . yes
N1 C6 C7 132.40(15) . . . yes
C5 C6 C7 122.56(15) . . . no
C21 N6 H6N 127.00 . . . no
C24 N6 H6N 127.00 . . . no
C2 C7 C6 116.88(15) . . . no
N1 C8 N2 114.30(14) . . . yes
O3 C9 O4 120.21(14) . . . yes
O3 C9 C10 119.10(14) . . . yes
O4 C9 C10 120.65(13) . . . yes
C9 C10 C11 119.70(14) . . . no
C9 C10 C15 119.76(13) . . . no
C11 C10 C15 120.46(15) . . . no
C10 C11 C12 121.96(15) . . . no
C11 C12 C13 118.02(15) . . . no
C12 C13 C14 119.56(15) . . . no
N4 C13 C14 109.69(14) . . . yes
N4 C13 C12 130.74(15) . . . yes
N3 C14 C15 131.77(15) . . . yes
C13 C14 C15 122.84(15) . . . no
N3 C14 C13 105.34(14) . . . yes
C10 C15 C14 117.16(14) . . . no
N3 C16 N4 114.43(15) . . . yes
O5 C17 O7 121.78(14) . . . yes
O7 C17 C18 118.19(14) . . . yes
O5 C17 C18 120.03(14) . . . yes
C17 C18 C19 119.37(14) . . . no
C17 C18 C23 119.49(13) . . . no
C19 C18 C23 121.07(14) . . . no
C18 C19 C20 121.57(15) . . . no
C19 C20 C21 116.96(14) . . . no
C20 C21 C22 122.29(14) . . . no
N6 C21 C22 105.54(13) . . . yes
N6 C21 C20 132.12(14) . . . yes
N5 C22 C23 130.34(14) . . . yes
N5 C22 C21 109.37(13) . . . yes
C21 C22 C23 120.27(14) . . . no
C18 C23 C22 117.83(14) . . . no
N5 C24 N6 113.70(14) . . . yes
C2 C3 H3 119.00 . . . no
C4 C3 H3 119.00 . . . no
C3 C4 H4 121.00 . . . no
C5 C4 H4 121.00 . . . no
C2 C7 H7 122.00 . . . no
C6 C7 H7 122.00 . . . no
N1 C8 H8 123.00 . . . no
N2 C8 H8 123.00 . . . no
C10 C11 H11 119.00 . . . no
C12 C11 H11 119.00 . . . no
C11 C12 H12 121.00 . . . no
C13 C12 H12 121.00 . . . no
C10 C15 H15 121.00 . . . no
C14 C15 H15 121.00 . . . no
N3 C16 H16 123.00 . . . no
N4 C16 H16 123.00 . . . no
C18 C19 H19 119.00 . . . no
C20 C19 H19 119.00 . . . no
C19 C20 H20 122.00 . . . no
C21 C20 H20 122.00 . . . no
C18 C23 H23 121.00 . . . no
C22 C23 H23 121.00 . . . no
N5 C24 H24 123.00 . . . no
N6 C24 H24 123.00 . . . no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
La1 O1 2.4751(11) . . yes
La1 O1W 2.5229(12) . . yes
La1 O3 2.5307(11) . . yes
La1 O4 2.8169(11) . . yes
La1 O5 2.8969(12) . . yes
La1 O7 2.4644(12) . . yes
La1 N5 2.6627(13) . 1_655 yes
La1 O2 2.5213(11) . 2_556 yes
La1 O5 2.4785(11) . 2_556 yes
O1 C1 1.284(2) . . yes
O2 C1 1.2498(19) . . yes
O3 C9 1.2778(18) . . yes
O4 C9 1.260(2) . . yes
O5 C17 1.2744(19) . . yes
O7 C17 1.262(2) . . yes
N1 C6 1.382(2) . . yes
N1 C8 1.350(2) . . yes
O1W H1W 0.81(2) . . no
O1W H2W 0.80(2) . . no
N2 C8 1.318(2) . . yes
N2 C5 1.389(2) . . yes
N3 C14 1.383(2) . . yes
N3 C16 1.354(2) . . yes
N4 C16 1.315(2) . . yes
N4 C13 1.393(2) . . yes
N5 C22 1.397(2) . . yes
N5 C24 1.318(2) . . yes
N6 C21 1.378(2) . . yes
N6 C24 1.352(2) . . yes
N1 H1N 0.8600 . . no
C1 C2 1.496(2) . . no
C2 C7 1.390(2) . . no
C2 C3 1.415(2) . . no
C3 C4 1.378(2) . . no
N3 H3N 0.8600 . . no
C4 C5 1.399(2) . . no
C5 C6 1.406(2) . . no
N6 H6N 0.8600 . . no
C6 C7 1.387(2) . . no
C9 C10 1.501(2) . . no
C10 C11 1.414(2) . . no
C10 C15 1.390(2) . . no
C11 C12 1.382(2) . . no
C12 C13 1.397(2) . . no
C13 C14 1.408(2) . . no
C14 C15 1.389(2) . . no
C17 C18 1.490(2) . . no
C18 C19 1.414(2) . . no
C18 C23 1.388(2) . . no
C19 C20 1.377(2) . . no
C20 C21 1.394(2) . . no
C21 C22 1.403(2) . . no
C22 C23 1.394(2) . . no
C3 H3 0.9300 . . no
C4 H4 0.9300 . . no
C7 H7 0.9300 . . no
C8 H8 0.9300 . . no
C11 H11 0.9300 . . no
C12 H12 0.9300 . . no
C15 H15 0.9300 . . no
C16 H16 0.9300 . . no
C19 H19 0.9300 . . no
C20 H20 0.9300 . . no
C23 H23 0.9300 . . no
C24 H24 0.9300 . . no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1N N4 0.8600 2.0800 2.912(2) 163.00 2_767 yes
N3 H3N O1 0.8600 2.0200 2.8716(18) 169.00 1_655 yes
N6 H6N O4 0.8600 1.9600 2.7984(17) 165.00 2_566 yes
O1W H1W O3 0.81(2) 1.86(2) 2.6732(16) 176.00 2_656 yes
O1W H2W N2 0.80(2) 2.02(2) 2.8112(17) 172.00 1_554 yes
C15 H15 O1W 0.9300 2.4600 3.347(2) 161.00 2_656 yes
C23 H23 O3 0.9300 2.4600 3.1018(18) 126.00 1_455 yes
C8 H8 Cg6 0.9300 2.4100 3.1432(16) 136.00 1_656 yes
C20 H20 Cg2 0.9300 2.5100 3.2772(16) 140.00 2_666 yes
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
O1W La1 O1 C1 -40.13(17) . . . . no
O3 La1 O1 C1 -99.50(14) . . . . no
O4 La1 O1 C1 -148.17(14) . . . . no
O5 La1 O1 C1 89.99(14) . . . . no
O7 La1 O1 C1 135.63(14) . . . . no
N5 La1 O1 C1 -162.20(13) 1_655 . . . no
O2 La1 O1 C1 72.54(15) 2_556 . . . no
O5 La1 O1 C1 2.28(13) 2_556 . . . no
O1 La1 O3 C9 -77.81(9) . . . . no
O1W La1 O3 C9 134.28(9) . . . . no
O4 La1 O3 C9 -7.07(8) . . . . no
O5 La1 O3 C9 -61.34(11) . . . . no
O7 La1 O3 C9 1.84(10) . . . . no
N5 La1 O3 C9 63.33(9) 1_655 . . . no
O2 La1 O3 C9 113.96(10) 2_556 . . . no
O5 La1 O3 C9 -148.48(9) 2_556 . . . no
O1 La1 O4 C9 103.12(9) . . . . no
O1W La1 O4 C9 -36.52(9) . . . . no
O3 La1 O4 C9 7.03(8) . . . . no
O5 La1 O4 C9 159.48(8) . . . . no
O7 La1 O4 C9 -165.33(9) . . . . no
N5 La1 O4 C9 -87.32(9) 1_655 . . . no
O2 La1 O4 C9 -128.55(9) 2_556 . . . no
O5 La1 O4 C9 63.62(10) 2_556 . . . no
O1 La1 O5 C17 113.03(8) . . . . no
O1 La1 O5 La1 -74.51(4) . . . 2_556 no
O1W La1 O5 C17 -105.26(8) . . . . no
O1W La1 O5 La1 67.20(5) . . . 2_556 no
O3 La1 O5 C17 95.44(9) . . . . no
O3 La1 O5 La1 -92.11(6) . . . 2_556 no
O4 La1 O5 C17 55.60(8) . . . . no
O4 La1 O5 La1 -131.94(3) . . . 2_556 no
O7 La1 O5 C17 6.83(7) . . . . no
O7 La1 O5 La1 179.29(6) . . . 2_556 no
N5 La1 O5 C17 -18.76(9) 1_655 . . . no
N5 La1 O5 La1 153.70(4) 1_655 . . 2_556 no
O2 La1 O5 C17 -81.83(8) 2_556 . . . no
O2 La1 O5 La1 90.63(4) 2_556 . . 2_556 no
O5 La1 O5 C17 -172.46(8) 2_556 . . . no
O5 La1 O5 La1 0.00(3) 2_556 . . 2_556 no
O1 La1 O7 C17 -70.09(9) . . . . no
O1W La1 O7 C17 106.51(9) . . . . no
O3 La1 O7 C17 -146.80(8) . . . . no
O4 La1 O7 C17 -139.95(9) . . . . no
O5 La1 O7 C17 -7.09(8) . . . . no
N5 La1 O7 C17 149.49(9) 1_655 . . . no
O2 La1 O7 C17 63.78(9) 2_556 . . . no
O5 La1 O7 C17 -6.18(10) 2_556 . . . no
O1 La1 N5 C22 95.38(12) . . 1_655 1_655 no
O1 La1 N5 C24 -81.36(13) . . 1_655 1_655 no
O1W La1 N5 C22 -51.29(11) . . 1_655 1_655 no
O1W La1 N5 C24 131.98(13) . . 1_655 1_655 no
O3 La1 N5 C22 31.80(11) . . 1_655 1_655 no
O3 La1 N5 C24 -144.94(13) . . 1_655 1_655 no
O4 La1 N5 C22 81.17(12) . . 1_655 1_655 no
O4 La1 N5 C24 -95.56(13) . . 1_655 1_655 no
O5 La1 N5 C22 -178.28(11) . . 1_655 1_655 no
O5 La1 N5 C24 4.98(13) . . 1_655 1_655 no
O7 La1 N5 C22 162.19(12) . . 1_655 1_655 no
O7 La1 N5 C24 -14.55(12) . . 1_655 1_655 no
O1 La1 O2 C1 -32.34(15) . . 2_556 2_556 no
O1W La1 O2 C1 111.27(14) . . 2_556 2_556 no
O3 La1 O2 C1 132.48(13) . . 2_556 2_556 no
O4 La1 O2 C1 -139.32(12) . . 2_556 2_556 no
O5 La1 O2 C1 -50.34(13) . . 2_556 2_556 no
O7 La1 O2 C1 -101.70(14) . . 2_556 2_556 no
O1 La1 O5 La1 69.36(4) . . 2_556 2_556 no
O1W La1 O5 La1 -135.29(4) . . 2_556 2_556 no
O3 La1 O5 La1 147.05(3) . . 2_556 2_556 no
O4 La1 O5 La1 108.06(4) . . 2_556 2_556 no
O5 La1 O5 La1 0.00(3) . . 2_556 2_556 no
O7 La1 O5 La1 -0.69(6) . . 2_556 2_556 no
La1 O1 C1 O2 -62.9(2) . . . . no
La1 O1 C1 C2 117.18(13) . . . . no
La1 O2 C1 O1 17.1(2) 2_556 . . . no
La1 O2 C1 C2 -163.02(10) 2_556 . . . no
La1 O3 C9 O4 13.74(15) . . . . no
La1 O3 C9 C10 -164.04(11) . . . . no
La1 O4 C9 O3 -12.07(13) . . . . no
La1 O4 C9 C10 165.67(12) . . . . no
La1 O5 C17 O7 -11.71(13) . . . . no
La1 O5 C17 C18 168.67(12) . . . . no
La1 O7 C17 O5 14.20(15) . . . . no
La1 O7 C17 C18 -166.18(10) . . . . no
C8 N1 C6 C5 -0.08(18) . . . . no
C8 N1 C6 C7 -178.99(18) . . . . no
C6 N1 C8 N2 -0.98(19) . . . . no
C8 N2 C5 C4 174.65(17) . . . . no
C8 N2 C5 C6 -1.56(18) . . . . no
C5 N2 C8 N1 1.57(19) . . . . no
C16 N3 C14 C13 -0.18(16) . . . . no
C16 N3 C14 C15 177.29(16) . . . . no
C14 N3 C16 N4 0.31(18) . . . . no
C16 N4 C13 C12 -178.07(16) . . . . no
C16 N4 C13 C14 0.16(17) . . . . no
C13 N4 C16 N3 -0.29(18) . . . . no
C24 N5 C22 C21 0.18(16) . . . . no
C24 N5 C22 C23 -178.07(15) . . . . no
La1 N5 C22 C21 -177.14(9) 1_455 . . . no
La1 N5 C22 C23 4.6(2) 1_455 . . . no
C22 N5 C24 N6 -0.03(17) . . . . no
La1 N5 C24 N6 177.32(9) 1_455 . . . no
C24 N6 C21 C20 177.55(15) . . . . no
C24 N6 C21 C22 0.22(15) . . . . no
C21 N6 C24 N5 -0.12(17) . . . . no
O1 C1 C2 C3 179.23(14) . . . . no
O1 C1 C2 C7 -0.9(2) . . . . no
O2 C1 C2 C3 -0.7(2) . . . . no
O2 C1 C2 C7 179.21(15) . . . . no
C1 C2 C3 C4 -177.52(15) . . . . no
C7 C2 C3 C4 2.6(2) . . . . no
C1 C2 C7 C6 179.04(14) . . . . no
C3 C2 C7 C6 -1.1(2) . . . . no
C2 C3 C4 C5 -1.1(2) . . . . no
C3 C4 C5 N2 -177.73(16) . . . . no
C3 C4 C5 C6 -1.8(2) . . . . no
N2 C5 C6 N1 1.03(18) . . . . no
N2 C5 C6 C7 -179.93(15) . . . . no
C4 C5 C6 N1 -175.62(15) . . . . no
C4 C5 C6 C7 3.4(2) . . . . no
N1 C6 C7 C2 176.84(16) . . . . no
C5 C6 C7 C2 -1.9(2) . . . . no
O3 C9 C10 C11 -179.47(13) . . . . no
O3 C9 C10 C15 3.7(2) . . . . no
O4 C9 C10 C11 2.8(2) . . . . no
O4 C9 C10 C15 -174.03(14) . . . . no
C9 C10 C11 C12 -175.98(14) . . . . no
C15 C10 C11 C12 0.8(2) . . . . no
C9 C10 C15 C14 176.04(13) . . . . no
C11 C10 C15 C14 -0.7(2) . . . . no
C10 C11 C12 C13 -0.1(2) . . . . no
C11 C12 C13 N4 177.42(15) . . . . no
C11 C12 C13 C14 -0.7(2) . . . . no
N4 C13 C14 N3 0.00(18) . . . . no
N4 C13 C14 C15 -177.74(14) . . . . no
C12 C13 C14 N3 178.47(13) . . . . no
C12 C13 C14 C15 0.7(2) . . . . no
N3 C14 C15 C10 -177.10(15) . . . . no
C13 C14 C15 C10 0.0(2) . . . . no
O5 C17 C18 C19 -161.58(13) . . . . no
O5 C17 C18 C23 21.4(2) . . . . no
O7 C17 C18 C19 18.8(2) . . . . no
O7 C17 C18 C23 -158.27(13) . . . . no
C17 C18 C19 C20 -176.25(13) . . . . no
C23 C18 C19 C20 0.8(2) . . . . no
C17 C18 C23 C22 175.89(13) . . . . no
C19 C18 C23 C22 -1.1(2) . . . . no
C18 C19 C20 C21 0.3(2) . . . . no
C19 C20 C21 N6 -177.86(15) . . . . no
C19 C20 C21 C22 -0.9(2) . . . . no
N6 C21 C22 N5 -0.25(16) . . . . no
N6 C21 C22 C23 178.20(13) . . . . no
C20 C21 C22 N5 -177.90(13) . . . . no
C20 C21 C22 C23 0.6(2) . . . . no
N5 C22 C23 C18 178.57(14) . . . . no
C21 C22 C23 C18 0.5(2) . . . . no
