#------------------------------------------------------------------------------
#$Date: 2025-07-03 11:18:25 +0200 (Thu 03 de Jul de 2025) $
#$Revision: 300305 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/35/1573535.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_1573535
loop_
_publ_author_name
'Ndiaye-Gueye, Mbossé'
'Traoré, Bocar'
'Thiam, Ibrahima Elhadji'
'Diouf, Ousmane'
'Wenger, Emmanuel'
'Sall, Abdou Salam'
'Lecomte, Claude'
'Gaye, Mohamed'
_journal_coeditor_code           PK2715
_journal_issue                   1
_journal_name_full
'Acta Crystallographica, Section E: Crystallographic Communications'
_journal_page_first              85
_journal_page_last               89
_journal_paper_doi               10.1107/S2056989024012349
_journal_volume                  81
_journal_year                    2025
_chemical_formula_iupac
'[La2 (C2 H3 O2)4 (C11 H10 N4) (H2 O1)4] (N1 O3)2, 0.5H2 O'
_chemical_formula_moiety
'C30 H40 La2 N8 O12 2+, 2(N1 O3 -), 0.5(H2 O)'
_chemical_formula_sum            'C30 H41 La2 N10 O18.5'
_chemical_formula_weight         1115.55
_chemical_name_systematic
;Di-μ-acetato-κ⁴O:O'-bis{(acetato-κ²O,O')tetraaqua[1-(pyridin-2-ylmethylidene-κN)-2-(pyridin-2-yl-κN)hydrazine-κN¹]lanthanum(III)}
dinitrate hemihydrate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_cell_angle_alpha                90
_cell_angle_beta                 114.213(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.1170(11)
_cell_length_b                   17.8366(19)
_cell_length_c                   11.8094(12)
_cell_measurement_reflns_used    21184
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.4120
_cell_measurement_theta_min      2.6650
_cell_volume                     2135.7(4)
_computing_cell_refinement
;
APEX5 (Bruker, 2023)
;
_computing_data_collection
;
APEX5 (Bruker, 2023)
;
_computing_data_reduction
;
APEX5 (Bruker, 2023)
;
_computing_molecular_graphics
;
Olex2 (Dolomanov et al., 2009)
;
_computing_publication_material
;
Olex2 (Dolomanov et al., 2009)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker X8'
_diffrn_measurement_method
;
Single crystals were positioned at 35, 40, 35, and 28 mm
from the detector
;
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0841
_diffrn_reflns_av_unetI/netI     0.0671
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            72063
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.434
_diffrn_reflns_theta_min         2.209
_exptl_absorpt_coefficient_mu    2.057
_exptl_absorpt_correction_T_max  0.4235
_exptl_absorpt_correction_T_min  0.2151
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(SADABS; Krause et al., 2015)
;
_exptl_crystal_colour            'metallic yellowish yellow'
_exptl_crystal_density_diffrn    1.735
_exptl_crystal_description       block
_exptl_crystal_F_000             1106
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.262
_refine_diff_density_min         -0.945
_refine_ls_extinction_coef       0.00071(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method
;
SHELXL (Sheldrick, 2015b)
;
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         10392
_refine_ls_number_restraints     781
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0774
_refine_ls_R_factor_gt           0.0387
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0112P)²+1.5461P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0572
_refine_ls_wR_factor_ref         0.0638
_reflns_number_gt                7368
_reflns_number_total             10392
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            pk2715.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C30 H41 La2 N10 O18.50'
_cod_database_code               1573535
#BEGIN Tags that were not found in dictionaries:
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.684
_shelx_estimated_absorpt_t_max   0.821
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_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_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
La La1 0.56737(2) 0.95905(2) 0.20467(2) 0.01520(3) Uani d 1 . .
O O1 0.71353(15) 0.84746(8) 0.31638(13) 0.0207(3) Uani d 1 . .
H H1A 0.737(2) 0.8335(14) 0.3831(15) 0.031 Uiso d 1 . .
H H1B 0.753(2) 0.8249(13) 0.289(2) 0.031 Uiso d 1 . .
O O2 0.52181(16) 0.84992(8) 0.05463(13) 0.0247(3) Uani d 1 . .
H H2A 0.490(2) 0.8580(14) -0.0147(14) 0.037 Uiso d 1 . .
H H2B 0.574(2) 0.8205(13) 0.062(2) 0.037 Uiso d 1 . .
O O3 0.77181(16) 0.96048(9) 0.16251(13) 0.0295(3) Uani d 1 . .
O O4 0.57600(14) 1.10181(8) 0.18261(12) 0.0218(3) Uani d 1 . .
O O5 0.46089(19) 1.06485(10) 0.28544(14) 0.0360(4) Uani d 1 . .
C C12 0.5029(2) 1.11655(12) 0.23852(17) 0.0263(5) Uani d 1 . .
C C13 0.4664(3) 1.19661(14) 0.2475(2) 0.0449(7) Uani d 1 . .
H H13A 0.431738 1.218889 0.166320 0.067 Uiso calc 1 . .
H H13B 0.543322 1.223772 0.300997 0.067 Uiso calc 1 . .
H H13C 0.400921 1.198418 0.280778 0.067 Uiso calc 1 . .
O O10 0.37451(14) 0.99521(9) 0.01294(13) 0.0248(3) Uani d 1 . .
C C14 0.2633(2) 1.02384(12) -0.05024(18) 0.0207(4) Uani d 1 . .
C C15 0.1712(3) 1.04094(18) 0.0093(2) 0.0452(7) Uani d 1 . .
H H15A 0.104232 1.002998 -0.012831 0.068 Uiso calc 1 . .
H H15B 0.130825 1.088904 -0.018859 0.068 Uiso calc 1 . .
H H15C 0.219407 1.041944 0.097847 0.068 Uiso calc 1 . .
N N1 0.7389(8) 1.0127(6) 0.4165(8) 0.0154(11) Uani d 0.547(8) A 1
C C1 0.8351(10) 1.0594(7) 0.4194(8) 0.0221(14) Uani d 0.547(8) A 1
H H1 0.837759 1.072530 0.344276 0.026 Uiso calc 0.547(8) A 1
C C2 0.9305(7) 1.0891(5) 0.5271(6) 0.0234(12) Uani d 0.547(8) A 1
H H2 0.993945 1.122342 0.524696 0.028 Uiso calc 0.547(8) A 1
C C3 0.9276(6) 1.0672(4) 0.6394(5) 0.0228(10) Uani d 0.547(8) A 1
H H3 0.990764 1.085119 0.714130 0.027 Uiso calc 0.547(8) A 1
C C4 0.8317(6) 1.0194(3) 0.6390(5) 0.0207(10) Uani d 0.547(8) A 1
H H4 0.828457 1.004507 0.713141 0.025 Uiso calc 0.547(8) A 1
C C5 0.7388(6) 0.9932(4) 0.5261(5) 0.0123(9) Uani d 0.547(8) A 1
N N2 0.6401(5) 0.9460(4) 0.5246(6) 0.0156(10) Uani d 0.547(8) A 1
H H2C 0.637201 0.932701 0.593393 0.019 Uiso calc 0.547(8) A 1
N N3 0.5482(6) 0.9206(4) 0.4163(6) 0.0154(10) Uani d 0.547(8) A 1
C C6 0.4571(7) 0.8775(4) 0.4207(6) 0.0175(10) Uani d 0.547(8) A 1
H H6 0.455719 0.865341 0.496698 0.021 Uiso calc 0.547(8) A 1
C C7 0.3572(5) 0.8483(3) 0.3071(5) 0.0192(9) Uani d 0.547(8) A 1
C C8 0.2639(6) 0.7974(3) 0.3128(6) 0.0279(11) Uani d 0.547(8) A 1
H H8 0.266593 0.781473 0.388808 0.034 Uiso calc 0.547(8) A 1
C C9 0.1675(5) 0.7714(3) 0.2022(7) 0.0344(13) Uani d 0.547(8) A 1
H H9 0.104301 0.737475 0.202871 0.041 Uiso calc 0.547(8) A 1
C C10 0.1663(5) 0.7966(3) 0.0905(6) 0.0344(12) Uani d 0.547(8) A 1
H H10 0.101955 0.780214 0.015203 0.041 Uiso calc 0.547(8) A 1
C C11 0.2632(6) 0.8466(4) 0.0937(6) 0.0273(12) Uani d 0.547(8) A 1
H H11 0.262204 0.863073 0.018597 0.033 Uiso calc 0.547(8) A 1
N N4 0.3581(6) 0.8727(3) 0.1988(5) 0.0187(9) Uani d 0.547(8) A 1
N N1' 0.3780(8) 0.8785(5) 0.2388(6) 0.0239(13) Uani d 0.453(8) A 2
C C1' 0.2781(9) 0.8502(5) 0.1387(7) 0.0324(15) Uani d 0.453(8) A 2
H H1' 0.271747 0.863508 0.060346 0.039 Uiso calc 0.453(8) A 2
C C2' 0.1839(8) 0.8019(5) 0.1470(8) 0.0418(16) Uani d 0.453(8) A 2
H H2' 0.113781 0.784576 0.076477 0.050 Uiso calc 0.453(8) A 2
C C3' 0.1993(8) 0.7806(4) 0.2654(9) 0.0414(16) Uani d 0.453(8) A 2
H H3' 0.140352 0.746774 0.274681 0.050 Uiso calc 0.453(8) A 2
C C4' 0.2991(7) 0.8087(4) 0.3674(8) 0.0328(14) Uani d 0.453(8) A 2
H H4' 0.308199 0.795176 0.446545 0.039 Uiso calc 0.453(8) A 2
C C5' 0.3880(7) 0.8582(4) 0.3514(7) 0.0202(11) Uani d 0.453(8) A 2
N N2' 0.4887(7) 0.8877(4) 0.4527(6) 0.0202(12) Uani d 0.453(8) A 2
H H2'A 0.493246 0.878841 0.525905 0.024 Uiso calc 0.453(8) A 2
N N3' 0.5807(7) 0.9306(5) 0.4385(7) 0.0145(12) Uani d 0.453(8) A 2
C C6' 0.6765(8) 0.9552(6) 0.5382(8) 0.0174(13) Uani d 0.453(8) A 2
H H6' 0.680870 0.941845 0.615935 0.021 Uiso calc 0.453(8) A 2
C C7' 0.7762(7) 1.0032(5) 0.5286(7) 0.0178(13) Uani d 0.453(8) A 2
C C8' 0.8745(7) 1.0334(4) 0.6364(6) 0.0236(13) Uani d 0.453(8) A 2
H H8' 0.879996 1.020580 0.714666 0.028 Uiso calc 0.453(8) A 2
C C9' 0.9619(8) 1.0821(4) 0.6225(7) 0.0286(14) Uani d 0.453(8) A 2
H H9' 1.027339 1.103938 0.691992 0.034 Uiso calc 0.453(8) A 2
C C10' 0.9537(9) 1.0992(6) 0.5056(8) 0.0290(16) Uani d 0.453(8) A 2
H H10' 1.013469 1.131946 0.495294 0.035 Uiso calc 0.453(8) A 2
C C11' 0.8542(12) 1.0663(8) 0.4037(10) 0.0228(17) Uani d 0.453(8) A 2
H H11' 0.848158 1.078181 0.324895 0.027 Uiso calc 0.453(8) A 2
N N4' 0.7676(9) 1.0191(7) 0.4134(9) 0.0162(14) Uani d 0.453(8) A 2
N N5 0.8120(3) 0.7717(2) 0.6227(3) 0.0278(7) Uani d 0.826(9) B 1
O O6 0.8757(3) 0.8140(3) 0.5847(4) 0.0629(13) Uani d 0.826(9) B 1
O O7 0.6941(4) 0.7636(2) 0.5548(5) 0.0405(8) Uani d 0.826(9) B 1
O O8 0.8623(4) 0.7415(2) 0.7271(3) 0.0445(10) Uani d 0.826(9) B 1
N N5' 0.8000(16) 0.7501(9) 0.5993(15) 0.0278(7) Uani d 0.174(9) B 2
O O6' 0.8688(15) 0.7717(12) 0.5480(17) 0.0629(13) Uani d 0.174(9) B 2
O O7' 0.6816(18) 0.7484(13) 0.543(3) 0.0405(8) Uani d 0.174(9) B 2
O O8' 0.854(2) 0.7191(12) 0.7010(16) 0.0445(10) Uani d 0.174(9) B 2
O O9 0.0421(9) 0.8898(6) -0.1673(8) 0.062(3) Uani d 0.25 . .
H H9A 0.016(14) 0.907(8) -0.232(6) 0.093 Uiso d 0.25 . .
H H9B -0.010(11) 0.861(7) -0.170(13) 0.093 Uiso d 0.25 . .
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
_geom_angle_publ_flag
O1 La1 O5 . . 131.31(5) ?
O1 La1 N1 . . 74.6(2) ?
O1 La1 N3 . . 66.31(17) ?
O1 La1 N4 . . 85.96(14) ?
O1 La1 N1' . . 83.07(18) ?
O1 La1 N3' . . 65.1(2) ?
O1 La1 N4' . . 74.6(3) ?
O2 La1 O1 . . 70.56(5) ?
O2 La1 O4 . . 134.03(4) ?
O2 La1 O5 . . 145.03(6) ?
O2 La1 N1 . . 143.4(2) ?
O2 La1 N3 . . 112.63(15) ?
O2 La1 N4 . . 68.32(13) ?
O2 La1 N1' . . 75.71(16) ?
O2 La1 N3' . . 118.17(18) ?
O2 La1 N4' . . 140.7(3) ?
O3 La1 O1 . . 71.15(5) ?
O3 La1 O2 . . 78.91(6) ?
O3 La1 O4 . . 84.00(5) ?
O3 La1 O5 . . 130.31(6) ?
O3 La1 N1 . . 79.82(16) ?
O3 La1 N3 . . 127.56(15) ?
O3 La1 N4 . . 144.90(14) ?
O3 La1 N1' . . 148.59(18) ?
O3 La1 N3' . . 121.26(17) ?
O3 La1 N4' . . 73.2(2) ?
O4 La1 O1 . . 141.26(5) ?
O4 La1 O5 . . 50.23(5) ?
O4 La1 N1 . . 72.1(2) ?
O4 La1 N3 . . 111.64(16) ?
O4 La1 N4 . . 128.03(14) ?
O4 La1 N1' . . 127.18(18) ?
O4 La1 N3' . . 107.23(19) ?
O4 La1 N4' . . 69.9(2) ?
O5 La1 N1 . . 69.4(2) ?
O5 La1 N3 . . 67.84(17) ?
O5 La1 N4 . . 84.78(14) ?
O5 La1 N1' . . 80.33(18) ?
O5 La1 N3' . . 67.2(2) ?
O5 La1 N4' . . 73.4(2) ?
O10 La1 O1 . . 143.00(5) ?
O10 La1 O2 . . 73.27(5) ?
O10 La1 O3 . . 109.21(5) ?
O10 La1 O4 . . 72.76(5) ?
O10 La1 O5 . . 78.09(5) ?
O10 La1 N1 . . 142.4(2) ?
O10 La1 N3 . . 123.20(15) ?
O10 La1 N4 . . 73.67(12) ?
O10 La1 N1' . . 80.82(16) ?
O10 La1 N3' . . 129.37(18) ?
O10 La1 N4' . . 142.2(3) ?
N1 La1 N3 . . 60.63(17) ?
N1 La1 N4 . . 120.08(16) ?
N3 La1 N4 . . 59.61(13) ?
N1' La1 N3' . . 58.56(16) ?
N1' La1 N4' . . 117.50(19) ?
N3' La1 N4' . . 59.0(2) ?
La1 O1 H1A . . 131.3(18) ?
La1 O1 H1B . . 123.4(18) ?
H1A O1 H1B . . 105(2) ?
La1 O2 H2A . . 118.5(19) ?
La1 O2 H2B . . 122(2) ?
H2A O2 H2B . . 105(2) ?
C14 O3 La1 3_675 . 107.31(13) ?
C12 O4 La1 . . 95.42(13) ?
C12 O5 La1 . . 93.60(13) ?
O4 C12 C13 . . 118.9(2) ?
O5 C12 O4 . . 120.66(19) ?
O5 C12 C13 . . 120.4(2) ?
C12 C13 H13A . . 109.5 ?
C12 C13 H13B . . 109.5 ?
C12 C13 H13C . . 109.5 ?
H13A C13 H13B . . 109.5 ?
H13A C13 H13C . . 109.5 ?
H13B C13 H13C . . 109.5 ?
La1 O10 La1 . 3_675 116.24(6) ?
C14 O10 La1 . 3_675 83.51(11) ?
C14 O10 La1 . . 156.33(14) ?
O3 C14 La1 3_675 3_675 50.25(10) ?
O3 C14 O10 3_675 . 121.44(19) ?
O3 C14 C15 3_675 . 118.55(19) ?
O10 C14 La1 . 3_675 72.88(11) ?
O10 C14 C15 . . 120.00(19) ?
C15 C14 La1 . 3_675 161.51(17) ?
C14 C15 H15A . . 109.5 ?
C14 C15 H15B . . 109.5 ?
C14 C15 H15C . . 109.5 ?
H15A C15 H15B . . 109.5 ?
H15A C15 H15C . . 109.5 ?
H15B C15 H15C . . 109.5 ?
C1 N1 La1 . . 120.6(5) ?
C5 N1 La1 . . 122.5(4) ?
C5 N1 C1 . . 116.8(6) ?
N1 C1 H1 . . 117.9 ?
N1 C1 C2 . . 124.2(6) ?
C2 C1 H1 . . 117.9 ?
C1 C2 H2 . . 121.4 ?
C1 C2 C3 . . 117.2(5) ?
C3 C2 H2 . . 121.4 ?
C2 C3 H3 . . 120.2 ?
C4 C3 C2 . . 119.6(5) ?
C4 C3 H3 . . 120.2 ?
C3 C4 H4 . . 120.5 ?
C3 C4 C5 . . 119.1(5) ?
C5 C4 H4 . . 120.5 ?
N1 C5 C4 . . 123.0(5) ?
N1 C5 N2 . . 117.5(5) ?
N2 C5 C4 . . 119.5(5) ?
C5 N2 H2C . . 119.7 ?
N3 N2 C5 . . 120.5(5) ?
N3 N2 H2C . . 119.7 ?
N2 N3 La1 . . 118.6(4) ?
C6 N3 La1 . . 123.6(4) ?
C6 N3 N2 . . 117.8(6) ?
N3 C6 H6 . . 120.1 ?
N3 C6 C7 . . 119.8(5) ?
C7 C6 H6 . . 120.1 ?
C8 C7 C6 . . 119.5(5) ?
N4 C7 C6 . . 117.4(4) ?
N4 C7 C8 . . 123.1(4) ?
C7 C8 H8 . . 120.9 ?
C9 C8 C7 . . 118.2(5) ?
C9 C8 H8 . . 120.9 ?
C8 C9 H9 . . 120.3 ?
C8 C9 C10 . . 119.4(5) ?
C10 C9 H9 . . 120.3 ?
C9 C10 H10 . . 120.8 ?
C9 C10 C11 . . 118.5(5) ?
C11 C10 H10 . . 120.8 ?
C10 C11 H11 . . 118.1 ?
N4 C11 C10 . . 123.8(5) ?
N4 C11 H11 . . 118.1 ?
C7 N4 La1 . . 119.1(3) ?
C11 N4 La1 . . 123.4(4) ?
C11 N4 C7 . . 117.1(5) ?
C1' N1' La1 . . 118.7(5) ?
C5' N1' La1 . . 122.6(4) ?
C5' N1' C1' . . 118.2(7) ?
N1' C1' H1' . . 118.5 ?
N1' C1' C2' . . 123.0(7) ?
C2' C1' H1' . . 118.5 ?
C1' C2' H2' . . 121.5 ?
C1' C2' C3' . . 117.1(6) ?
C3' C2' H2' . . 121.5 ?
C2' C3' H3' . . 119.6 ?
C4' C3' C2' . . 120.7(6) ?
C4' C3' H3' . . 119.6 ?
C3' C4' H4' . . 120.6 ?
C3' C4' C5' . . 118.8(6) ?
C5' C4' H4' . . 120.6 ?
N1' C5' C4' . . 122.1(6) ?
N1' C5' N2' . . 118.0(6) ?
N2' C5' C4' . . 119.9(6) ?
C5' N2' H2'A . . 119.8 ?
N3' N2' C5' . . 120.3(6) ?
N3' N2' H2'A . . 119.8 ?
N2' N3' La1 . . 120.0(4) ?
C6' N3' La1 . . 122.3(6) ?
C6' N3' N2' . . 117.6(7) ?
N3' C6' H6' . . 120.0 ?
N3' C6' C7' . . 120.1(7) ?
C7' C6' H6' . . 120.0 ?
C8' C7' C6' . . 119.7(6) ?
N4' C7' C6' . . 117.6(6) ?
N4' C7' C8' . . 122.6(6) ?
C7' C8' H8' . . 121.1 ?
C9' C8' C7' . . 117.7(6) ?
C9' C8' H8' . . 121.1 ?
C8' C9' H9' . . 119.9 ?
C8' C9' C10' . . 120.2(6) ?
C10' C9' H9' . . 119.9 ?
C9' C10' H10' . . 120.8 ?
C9' C10' C11' . . 118.5(7) ?
C11' C10' H10' . . 120.8 ?
C10' C11' H11' . . 118.5 ?
N4' C11' C10' . . 123.1(8) ?
N4' C11' H11' . . 118.5 ?
C7' N4' La1 . . 120.9(5) ?
C11' N4' La1 . . 121.2(6) ?
C11' N4' C7' . . 117.9(8) ?
O6 N5 O8 . . 122.0(3) ?
O7 N5 O6 . . 116.7(3) ?
O7 N5 O8 . . 121.2(4) ?
O6' N5' O8' . . 118.5(17) ?
O7' N5' O6' . . 120.1(19) ?
O7' N5' O8' . . 120.4(19) ?
H9A O9 H9B . . 104(3) ?
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 . 2.5659(14) ?
La1 O2 . 2.5395(15) ?
La1 O3 . 2.5184(16) ?
La1 O4 . 2.5653(15) ?
La1 O5 . 2.6073(16) ?
La1 O10 . 2.4814(14) ?
La1 N1 . 2.626(8) ?
La1 N3 . 2.683(7) ?
La1 N4 . 2.768(6) ?
La1 N1' . 2.712(8) ?
La1 N3' . 2.752(8) ?
La1 N4' . 2.771(9) ?
O1 H1A . 0.763(14) ?
O1 H1B . 0.760(14) ?
O2 H2A . 0.761(14) ?
O2 H2B . 0.761(14) ?
O3 C14 3_675 1.251(2) ?
O4 C12 . 1.267(3) ?
O5 C12 . 1.260(3) ?
C12 C13 . 1.500(3) ?
C13 H13A . 0.9600 ?
C13 H13B . 0.9600 ?
C13 H13C . 0.9600 ?
O10 C14 . 1.261(2) ?
C14 C15 . 1.491(3) ?
C15 H15A . 0.9600 ?
C15 H15B . 0.9600 ?
C15 H15C . 0.9600 ?
N1 C1 . 1.345(7) ?
N1 C5 . 1.340(8) ?
C1 H1 . 0.9300 ?
C1 C2 . 1.385(9) ?
C2 H2 . 0.9300 ?
C2 C3 . 1.396(7) ?
C3 H3 . 0.9300 ?
C3 C4 . 1.364(6) ?
C4 H4 . 0.9300 ?
C4 C5 . 1.390(6) ?
C5 N2 . 1.377(6) ?
N2 H2C . 0.8600 ?
N2 N3 . 1.346(6) ?
N3 C6 . 1.289(7) ?
C6 H6 . 0.9300 ?
C6 C7 . 1.443(6) ?
C7 C8 . 1.400(7) ?
C7 N4 . 1.355(6) ?
C8 H8 . 0.9300 ?
C8 C9 . 1.386(6) ?
C9 H9 . 0.9300 ?
C9 C10 . 1.388(7) ?
C10 H10 . 0.9300 ?
C10 C11 . 1.388(7) ?
C11 H11 . 0.9300 ?
C11 N4 . 1.339(6) ?
N1' C1' . 1.345(8) ?
N1' C5' . 1.338(7) ?
C1' H1' . 0.9300 ?
C1' C2' . 1.389(10) ?
C2' H2' . 0.9300 ?
C2' C3' . 1.390(9) ?
C3' H3' . 0.9300 ?
C3' C4' . 1.356(8) ?
C4' H4' . 0.9300 ?
C4' C5' . 1.394(8) ?
C5' N2' . 1.365(6) ?
N2' H2'A . 0.8600 ?
N2' N3' . 1.340(8) ?
N3' C6' . 1.298(7) ?
C6' H6' . 0.9300 ?
C6' C7' . 1.441(8) ?
C7' C8' . 1.401(8) ?
C7' N4' . 1.355(10) ?
C8' H8' . 0.9300 ?
C8' C9' . 1.363(8) ?
C9' H9' . 0.9300 ?
C9' C10' . 1.379(9) ?
C10' H10' . 0.9300 ?
C10' C11' . 1.386(11) ?
C11' H11' . 0.9300 ?
C11' N4' . 1.319(9) ?
N5 O6 . 1.238(3) ?
N5 O7 . 1.233(4) ?
N5 O8 . 1.248(3) ?
N5' O6' . 1.216(14) ?
N5' O7' . 1.208(15) ?
N5' O8' . 1.231(15) ?
O9 H9A . 0.761(16) ?
O9 H9B . 0.762(16) ?
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
O1 H1A O6 . 0.763(14) 2.271(17) 2.994(3) 158(3) yes
O1 H1A O7 . 0.763(14) 2.586(19) 3.273(6) 151(2) yes
O1 H1A O6' . 0.763(14) 2.19(2) 2.901(14) 154(2) yes
O1 H1B O8 4_575 0.760(14) 2.034(15) 2.793(4) 176(3) yes
O1 H1B O8' 4_575 0.760(14) 1.97(3) 2.73(2) 171(3) yes
O2 H2A O4 3_675 0.761(14) 1.948(15) 2.6971(19) 168(3) yes
O2 H2B O7 4_575 0.761(14) 2.032(16) 2.786(4) 171(3) yes
O2 H2B N5' 4_575 0.761(14) 2.68(2) 3.419(16) 164(3) yes
O2 H2B O7' 4_575 0.761(14) 1.79(3) 2.54(2) 167(3) yes
C13 H13A O7 2_655 0.96 2.53 3.483(5) 170.2 yes
C13 H13A O7' 2_655 0.96 2.33 3.27(3) 167.0 yes
C13 H13C O7 3_676 0.96 2.65 3.544(6) 155.0 yes
C15 H15A O9 . 0.96 2.62 3.350(10) 133.4 yes
C2 H2 O6 3_776 0.93 2.57 3.420(6) 152.6 yes
N2 H2C O5 3_676 0.86 2.13 2.898(7) 149.2 yes
C11 H11 O9 . 0.93 2.57 3.150(10) 120.5 yes
N2' H2'A O5 3_676 0.86 2.30 3.028(7) 142.3 yes
C6' H6' O5 3_676 0.93 2.32 3.067(9) 137.7 yes
C10' H10' O6' 3_776 0.93 2.34 3.260(18) 169.8 yes
O9 H9A O6 1_454 0.761(16) 2.66(14) 3.062(9) 115(13) yes
O9 H9B O8 1_454 0.762(16) 2.57(10) 3.241(11) 147(16) 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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
La1 O4 C12 O5 . . . . 3.1(2) ?
La1 O4 C12 C13 . . . . -176.59(19) ?
La1 O5 C12 O4 . . . . -3.0(2) ?
La1 O5 C12 C13 . . . . 176.64(19) ?
La1 O10 C14 La1 . . . 3_675 148.0(3) ?
La1 O10 C14 O3 3_675 . . 3_675 13.4(2) ?
La1 O10 C14 O3 . . . 3_675 161.5(2) ?
La1 O10 C14 C15 3_675 . . . -165.5(2) ?
La1 O10 C14 C15 . . . . -17.4(5) ?
La1 N1 C1 C2 . . . . -178.9(9) ?
La1 N1 C5 C4 . . . . 177.9(5) ?
La1 N1 C5 N2 . . . . -3.2(10) ?
La1 N3 C6 C7 . . . . -1.0(9) ?
La1 N1' C1' C2' . . . . 173.1(7) ?
La1 N1' C5' C4' . . . . -171.4(5) ?
La1 N1' C5' N2' . . . . 9.0(9) ?
La1 N3' C6' C7' . . . . 4.1(12) ?
N1 C1 C2 C3 . . . . 1.8(15) ?
N1 C5 N2 N3 . . . . 0.3(10) ?
C1 N1 C5 C4 . . . . 0.5(12) ?
C1 N1 C5 N2 . . . . 179.4(8) ?
C1 C2 C3 C4 . . . . -1.1(11) ?
C2 C3 C4 C5 . . . . 0.3(9) ?
C3 C4 C5 N1 . . . . 0.1(10) ?
C3 C4 C5 N2 . . . . -178.8(6) ?
C4 C5 N2 N3 . . . . 179.3(6) ?
C5 N1 C1 C2 . . . . -1.5(15) ?
C5 N2 N3 La1 . . . . 2.5(8) ?
C5 N2 N3 C6 . . . . -179.0(7) ?
N2 N3 C6 C7 . . . . -179.4(6) ?
N3 C6 C7 C8 . . . . 175.6(6) ?
N3 C6 C7 N4 . . . . -5.1(9) ?
C6 C7 C8 C9 . . . . 178.7(5) ?
C6 C7 N4 La1 . . . . 8.3(7) ?
C6 C7 N4 C11 . . . . -178.5(6) ?
C7 C8 C9 C10 . . . . -0.2(8) ?
C8 C7 N4 La1 . . . . -172.4(4) ?
C8 C7 N4 C11 . . . . 0.8(9) ?
C8 C9 C10 C11 . . . . 0.6(9) ?
C9 C10 C11 N4 . . . . -0.4(10) ?
C10 C11 N4 La1 . . . . 172.5(5) ?
C10 C11 N4 C7 . . . . -0.3(10) ?
N4 C7 C8 C9 . . . . -0.6(8) ?
N1' C1' C2' C3' . . . . -2.6(13) ?
N1' C5' N2' N3' . . . . -5.7(11) ?
C1' N1' C5' C4' . . . . 0.3(11) ?
C1' N1' C5' N2' . . . . -179.3(7) ?
C1' C2' C3' C4' . . . . 2.6(12) ?
C2' C3' C4' C5' . . . . -1.3(11) ?
C3' C4' C5' N1' . . . . -0.2(11) ?
C3' C4' C5' N2' . . . . 179.4(7) ?
C4' C5' N2' N3' . . . . 174.7(8) ?
C5' N1' C1' C2' . . . . 1.2(13) ?
C5' N2' N3' La1 . . . . -0.2(10) ?
C5' N2' N3' C6' . . . . -177.8(8) ?
N2' N3' C6' C7' . . . . -178.3(8) ?
N3' C6' C7' C8' . . . . 175.9(9) ?
N3' C6' C7' N4' . . . . -2.0(13) ?
C6' C7' C8' C9' . . . . -176.0(7) ?
C6' C7' N4' La1 . . . . -1.0(12) ?
C6' C7' N4' C11' . . . . 176.2(10) ?
C7' C8' C9' C10' . . . . -1.3(11) ?
C8' C7' N4' La1 . . . . -178.9(6) ?
C8' C7' N4' C11' . . . . -1.7(15) ?
C8' C9' C10' C11' . . . . 0.7(14) ?
C9' C10' C11' N4' . . . . -0.6(18) ?
C10' C11' N4' La1 . . . . 178.2(10) ?
C10' C11' N4' C7' . . . . 1.0(18) ?
N4' C7' C8' C9' . . . . 1.8(12) ?
