#------------------------------------------------------------------------------
#$Date: 2021-07-31 11:27:07 +0300 (Sat, 31 Jul 2021) $
#$Revision: 267856 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/42/1564288.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_1564288
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 N6 Nd O7'
_chemical_formula_sum            'C24 H17 N6 Nd O7'
_chemical_formula_weight         645.67
_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')neodynium(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                104.3090(10)
_cell_angle_beta                 97.1180(10)
_cell_angle_gamma                109.4210(10)
_cell_formula_units_Z            2
_cell_length_a                   8.89310(10)
_cell_length_b                   11.7509(2)
_cell_length_c                   12.2255(2)
_cell_measurement_reflns_used    9881
_cell_measurement_temperature    296
_cell_measurement_theta_max      35.02
_cell_measurement_theta_min      2.71
_cell_volume                     1137.44(3)
_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 0.981
_diffrn_measured_fraction_theta_max 0.983
_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  0.0282
_diffrn_reflns_av_unetI/netI     0.0223
_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            21845
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         4.562
_exptl_absorpt_coefficient_mu    2.344
_exptl_absorpt_correction_T_max  0.7469
_exptl_absorpt_correction_T_min  0.6672
_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    1.885
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             638
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.018
_refine_diff_density_min         -0.321
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         4582
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0206
_refine_ls_R_factor_gt           0.0184
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0172P)²+0.9347P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0418
_refine_ls_wR_factor_ref         0.0432
_reflns_number_gt                4306
_reflns_number_total             4582
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2020-510-119740.cif
_cod_data_source_block           3
_cod_database_code               1564288
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
Nd1 Nd 0.23187(2) 0.11664(2) 0.51214(2) 0.01582(4) Uani 1 1 d . . . . .
O7 O 0.11065(18) 0.27039(15) 0.50387(16) 0.0251(4) Uani 1 1 d . . . . .
O4 O 0.43649(19) 0.33278(15) 0.68692(16) 0.0269(4) Uani 1 1 d . . . . .
O5 O -0.10334(19) 0.10120(15) 0.49297(15) 0.0231(3) Uani 1 1 d . . . . .
O1W O 0.35891(19) 0.00691(15) 0.37372(15) 0.0230(3) Uani 1 1 d D . . . .
H2W H 0.362(3) 0.021(3) 0.3090(15) 0.035 Uiso 1 1 d D . . . .
H1W H 0.402(3) -0.047(2) 0.376(2) 0.035 Uiso 1 1 d D . . . .
N6 N -0.4695(2) 0.43855(18) 0.36058(18) 0.0226(4) Uani 1 1 d . . . . .
H6N H -0.466281 0.499278 0.332361 0.027 Uiso 1 1 calc R . . . .
O1 O 0.14499(19) 0.12003(16) 0.69258(14) 0.0251(3) Uani 1 1 d . . . . .
O2 O -0.06727(18) -0.05146(17) 0.68557(15) 0.0271(4) Uani 1 1 d . . . . .
N1 N 0.5422(2) 0.1894(2) 1.07500(19) 0.0285(4) Uani 1 1 d . . . . .
H1N H 0.617206 0.252093 1.065066 0.034 Uiso 1 1 calc R . . . .
N4 N 1.2065(2) 0.5670(2) 0.91042(19) 0.0302(5) Uani 1 1 d . . . . .
N2 N 0.4172(3) 0.0465(2) 1.15907(18) 0.0300(5) Uani 1 1 d . . . . .
N5 N -0.5704(2) 0.27813(18) 0.43135(17) 0.0205(4) Uani 1 1 d . . . . .
C21 C -0.3432(2) 0.3989(2) 0.38392(19) 0.0172(4) Uani 1 1 d . . . . .
C11 C 0.7592(3) 0.4884(2) 0.8182(2) 0.0260(5) Uani 1 1 d . . . . .
H11 H 0.679147 0.523069 0.820468 0.031 Uiso 1 1 calc R . . . .
C16 C 1.2555(3) 0.4732(2) 0.8778(2) 0.0310(6) Uani 1 1 d . . . . .
H16 H 1.364953 0.483230 0.894425 0.037 Uiso 1 1 calc R . . . .
C22 C -0.4070(2) 0.2979(2) 0.4281(2) 0.0174(4) Uani 1 1 d . . . . .
C19 C -0.0894(2) 0.3739(2) 0.3980(2) 0.0193(4) Uani 1 1 d . . . . .
H19 H 0.017763 0.398059 0.388672 0.023 Uiso 1 1 calc R . . . .
N3 N 1.1343(2) 0.3605(2) 0.81786(19) 0.0286(5) Uani 1 1 d . . . . .
H3N H 1.144519 0.289351 0.790273 0.034 Uiso 1 1 calc R . . . .
C5 C 0.3138(3) 0.0278(2) 1.0559(2) 0.0238(5) Uani 1 1 d . . . . .
C7 C 0.3148(3) 0.1216(2) 0.8982(2) 0.0246(5) Uani 1 1 d . . . . .
H7 H 0.366260 0.182794 0.864849 0.030 Uiso 1 1 calc R . . . .
C24 C -0.5993(3) 0.3640(2) 0.3904(2) 0.0233(5) Uani 1 1 d . . . . .
H24 H -0.699909 0.372717 0.382647 0.028 Uiso 1 1 calc R . . . .
C6 C 0.3899(3) 0.1177(2) 1.0027(2) 0.0235(5) Uani 1 1 d . . . . .
C4 C 0.1594(3) -0.0654(2) 1.0007(2) 0.0295(5) Uani 1 1 d . . . . .
H4 H 0.108446 -0.127050 1.033779 0.035 Uiso 1 1 calc R . . . .
C12 C 0.9188(3) 0.5655(2) 0.8731(2) 0.0293(5) Uani 1 1 d . . . . .
H12 H 0.946945 0.650854 0.912540 0.035 Uiso 1 1 calc R . . . .
C13 C 1.0371(3) 0.5119(2) 0.8679(2) 0.0244(5) Uani 1 1 d . . . . .
C18 C -0.1513(2) 0.2726(2) 0.44336(19) 0.0167(4) Uani 1 1 d . . . . .
C20 C -0.1841(3) 0.4377(2) 0.3673(2) 0.0199(4) Uani 1 1 d . . . . .
H20 H -0.143615 0.503833 0.336717 0.024 Uiso 1 1 calc R . . . .
C2 C 0.1595(3) 0.0303(2) 0.8454(2) 0.0217(5) Uani 1 1 d . . . . .
C10 C 0.7132(3) 0.3585(2) 0.7586(2) 0.0215(5) Uani 1 1 d . . . . .
C8 C 0.5506(3) 0.1419(2) 1.1642(2) 0.0293(5) Uani 1 1 d . . . . .
H8 H 0.642865 0.173940 1.224378 0.035 Uiso 1 1 calc R . . . .
C23 C -0.3105(2) 0.2332(2) 0.4576(2) 0.0176(4) Uani 1 1 d . . . . .
H23 H -0.351827 0.165330 0.485968 0.021 Uiso 1 1 calc R . . . .
C9 C 0.5395(3) 0.2813(2) 0.6932(2) 0.0198(4) Uani 1 1 d . . . . .
C15 C 0.8299(3) 0.3040(2) 0.7545(2) 0.0234(5) Uani 1 1 d . . . . .
H15 H 0.801561 0.218317 0.716184 0.028 Uiso 1 1 calc R . . . .
C3 C 0.0845(3) -0.0638(2) 0.8960(2) 0.0278(5) Uani 1 1 d . . . . .
H3 H -0.017766 -0.125985 0.857587 0.033 Uiso 1 1 calc R . . . .
C14 C 0.9907(3) 0.3827(2) 0.8099(2) 0.0232(5) Uani 1 1 d . . . . .
C17 C -0.0422(3) 0.2109(2) 0.4822(2) 0.0182(4) Uani 1 1 d . . . . .
C1 C 0.0719(3) 0.0318(2) 0.7339(2) 0.0212(5) Uani 1 1 d . . . . .
O3 O 0.49757(17) 0.16359(14) 0.64026(14) 0.0214(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 Nd1 O1W 142.25(6) . . . yes
O1 Nd1 O3 80.88(6) . . . yes
O1 Nd1 O4 69.51(6) . . . yes
O1 Nd1 O7 85.46(6) . . . yes
O1 Nd1 N5 136.70(6) . . 1_655 yes
O1 Nd1 O2 129.69(6) . . 2_556 yes
O1 Nd1 O5 73.05(6) . . 2_556 yes
O1W Nd1 O3 79.51(6) . . . yes
O1W Nd1 O4 117.69(6) . . . yes
O1W Nd1 O7 132.07(6) . . . yes
O1W Nd1 N5 69.79(6) . . 1_655 yes
O1W Nd1 O2 70.61(6) . . 2_556 yes
O1W Nd1 O5 77.81(6) . . 2_556 yes
O3 Nd1 O4 49.17(5) . . . yes
O3 Nd1 O7 124.52(6) . . . yes
O3 Nd1 N5 79.39(6) . . 1_655 yes
O2 Nd1 O3 148.38(6) 2_556 . . yes
O3 Nd1 O5 97.22(6) . . 2_556 yes
O4 Nd1 O7 75.65(6) . . . yes
O4 Nd1 N5 68.39(6) . . 1_655 yes
O2 Nd1 O4 140.39(6) 2_556 . . yes
O4 Nd1 O5 132.47(6) . . 2_556 yes
O7 Nd1 N5 74.91(6) . . 1_655 yes
O2 Nd1 O7 72.66(6) 2_556 . . yes
O5 Nd1 O7 129.27(6) 2_556 . . yes
O2 Nd1 N5 80.79(6) 2_556 . 1_655 yes
O5 Nd1 N5 147.52(6) 2_556 . 1_655 yes
O2 Nd1 O5 86.59(6) 2_556 . 2_556 yes
Nd1 O1 C1 132.64(15) . . . yes
Nd1 O2 C1 131.17(16) 2_556 . . yes
Nd1 O3 C9 101.28(15) . . . yes
Nd1 O4 C9 88.32(14) . . . yes
Nd1 O5 C17 172.93(16) 2_556 . . yes
Nd1 O7 C17 106.12(15) . . . yes
C6 N1 C8 106.5(2) . . . yes
Nd1 O1W H1W 132.7(16) . . . no
H1W O1W H1W 108(3) . . . no
Nd1 O1W H2W 120(2) . . . no
C5 N2 C8 104.0(2) . . . yes
C14 N3 C16 106.2(2) . . . yes
C13 N4 C16 104.1(2) . . . yes
Nd1 N5 C24 127.55(17) 1_455 . . yes
C22 N5 C24 104.5(2) . . . yes
Nd1 N5 C22 127.90(15) 1_455 . . yes
C21 N6 C24 107.0(2) . . . yes
O1 C1 O2 123.4(2) . . . yes
O1 C1 C2 117.3(2) . . . yes
C6 N1 H1N 127.00 . . . no
C8 N1 H1N 127.00 . . . no
O2 C1 C2 119.3(2) . . . yes
C1 C2 C3 120.0(2) . . . no
C1 C2 C7 119.3(2) . . . no
C3 C2 C7 120.7(2) . . . no
C16 N3 H3N 127.00 . . . no
C14 N3 H3N 127.00 . . . no
C2 C3 C4 121.5(2) . . . no
C3 C4 C5 118.2(2) . . . no
N2 C5 C6 109.9(2) . . . yes
N2 C5 C4 130.2(2) . . . yes
C4 C5 C6 119.8(2) . . . no
N1 C6 C5 105.2(2) . . . yes
N1 C6 C7 132.3(2) . . . yes
C5 C6 C7 122.6(2) . . . no
C21 N6 H6N 126.00 . . . no
C24 N6 H6N 127.00 . . . no
C2 C7 C6 117.2(2) . . . no
N1 C8 N2 114.4(2) . . . yes
O3 C9 O4 119.8(2) . . . yes
O3 C9 C10 119.6(2) . . . yes
O4 C9 C10 120.5(2) . . . yes
C9 C10 C11 119.6(2) . . . no
C9 C10 C15 120.0(2) . . . no
C11 C10 C15 120.2(2) . . . no
C10 C11 C12 122.1(2) . . . no
C11 C12 C13 118.1(2) . . . no
C12 C13 C14 119.7(2) . . . no
N4 C13 C14 109.6(2) . . . yes
N4 C13 C12 130.6(2) . . . yes
N3 C14 C15 131.8(2) . . . yes
C13 C14 C15 122.7(2) . . . no
N3 C14 C13 105.5(2) . . . yes
C10 C15 C14 117.3(2) . . . no
N3 C16 N4 114.6(2) . . . yes
O5 C17 O7 121.6(2) . . . yes
O7 C17 C18 118.4(2) . . . yes
O5 C17 C18 120.0(2) . . . yes
C17 C18 C19 119.92(19) . . . no
C17 C18 C23 119.0(2) . . . no
C19 C18 C23 120.99(19) . . . no
C18 C19 C20 121.5(2) . . . no
C19 C20 C21 117.1(2) . . . no
C20 C21 C22 122.1(2) . . . no
N6 C21 C22 105.50(18) . . . yes
N6 C21 C20 132.3(2) . . . yes
N5 C22 C23 130.6(2) . . . yes
N5 C22 C21 109.23(19) . . . yes
C21 C22 C23 120.15(19) . . . no
C18 C23 C22 118.1(2) . . . no
N5 C24 N6 113.8(2) . . . 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 121.00 . . . no
C6 C7 H7 121.00 . . . 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 121.00 . . . no
C21 C20 H20 121.00 . . . 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
Nd1 O1 2.4216(17) . . yes
Nd1 O1W 2.4833(18) . . yes
Nd1 O3 2.4758(16) . . yes
Nd1 O4 2.7583(18) . . yes
Nd1 O7 2.4073(18) . . yes
Nd1 N5 2.609(2) . 1_655 yes
Nd1 O2 2.4565(17) . 2_556 yes
Nd1 O5 2.4126(18) . 2_556 yes
Nd1 O5 2.9018(15) . . yes
O1 C1 1.283(3) . . yes
O2 C1 1.251(3) . . yes
O3 C9 1.275(3) . . yes
O4 C9 1.259(3) . . yes
O5 C17 1.269(3) . . yes
O7 C17 1.263(3) . . yes
N1 C6 1.379(3) . . yes
N1 C8 1.347(3) . . yes
O1W H2W 0.85(2) . . no
O1W H1W 0.85(3) . . no
N2 C8 1.316(4) . . yes
N2 C5 1.388(3) . . yes
N3 C14 1.383(3) . . yes
N3 C16 1.352(3) . . yes
N4 C16 1.307(3) . . yes
N4 C13 1.396(3) . . yes
N5 C22 1.401(3) . . yes
N5 C24 1.314(3) . . yes
N6 C21 1.376(3) . . yes
N6 C24 1.350(3) . . yes
N1 H1N 0.8600 . . no
C1 C2 1.491(3) . . no
C2 C7 1.388(4) . . no
C2 C3 1.414(3) . . no
C3 C4 1.375(3) . . no
N3 H3N 0.8600 . . no
C4 C5 1.395(4) . . no
C5 C6 1.404(3) . . no
N6 H6N 0.8600 . . no
C6 C7 1.385(3) . . no
C9 C10 1.501(4) . . no
C10 C11 1.411(3) . . no
C10 C15 1.389(4) . . no
C11 C12 1.376(4) . . no
C12 C13 1.395(4) . . no
C13 C14 1.399(3) . . no
C14 C15 1.389(4) . . no
C17 C18 1.489(3) . . no
C18 C19 1.412(3) . . no
C18 C23 1.384(3) . . no
C19 C20 1.376(3) . . no
C20 C21 1.393(3) . . no
C21 C22 1.403(3) . . no
C22 C23 1.392(3) . . 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 2.1000 2.935(3) 163.00 2_767 yes
N3 H3N O1 0.8600 2.0500 2.901(3) 168.00 1_655 yes
N6 H6N O4 0.8600 1.9800 2.817(3) 164.00 2_566 yes
O1W H1W O3 0.85(3) 1.85(3) 2.694(2) 172.00 2_656 yes
O1W H2W N2 0.85(2) 2.02(2) 2.855(3) 167.00 1_554 yes
C15 H15 O1W 0.9300 2.4300 3.326(3) 161.00 2_656 yes
C23 H23 O3 0.9300 2.4500 3.080(3) 126.00 1_455 yes
C8 H8 Cg6 0.9300 2.4300 3.189(3) 138.00 1_656 yes
C20 H20 Cg2 0.9300 2.5200 3.291(3) 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 Nd1 O1 C1 -40.9(3) . . . . no
O3 Nd1 O1 C1 -100.3(2) . . . . no
O4 Nd1 O1 C1 -150.0(2) . . . . no
O7 Nd1 O1 C1 133.6(2) . . . . no
N5 Nd1 O1 C1 -164.1(2) 1_655 . . . no
O2 Nd1 O1 C1 70.7(2) 2_556 . . . no
O5 Nd1 O1 C1 0.2(2) 2_556 . . . no
O1 Nd1 O3 C9 -77.46(15) . . . . no
O1W Nd1 O3 C9 134.96(15) . . . . no
O4 Nd1 O3 C9 -6.73(13) . . . . no
O7 Nd1 O3 C9 0.56(16) . . . . no
N5 Nd1 O3 C9 63.79(14) 1_655 . . . no
O2 Nd1 O3 C9 115.85(16) 2_556 . . . no
O5 Nd1 O3 C9 -148.92(14) 2_556 . . . no
O1 Nd1 O4 C9 102.40(15) . . . . no
O1W Nd1 O4 C9 -36.81(15) . . . . no
O3 Nd1 O4 C9 6.69(13) . . . . no
O7 Nd1 O4 C9 -167.12(15) . . . . no
N5 Nd1 O4 C9 -87.94(14) 1_655 . . . no
O2 Nd1 O4 C9 -129.46(14) 2_556 . . . no
O5 Nd1 O4 C9 62.23(16) 2_556 . . . no
O1 Nd1 O7 C17 -71.29(15) . . . . no
O1W Nd1 O7 C17 104.18(16) . . . . no
O3 Nd1 O7 C17 -146.96(14) . . . . no
O4 Nd1 O7 C17 -141.28(16) . . . . no
N5 Nd1 O7 C17 147.68(16) 1_655 . . . no
O2 Nd1 O7 C17 62.81(15) 2_556 . . . no
O5 Nd1 O7 C17 -7.57(18) 2_556 . . . no
O1 Nd1 N5 C22 95.4(2) . . 1_655 1_655 no
O1 Nd1 N5 C24 -80.5(2) . . 1_655 1_655 no
O1W Nd1 N5 C22 -51.54(18) . . 1_655 1_655 no
O1W Nd1 N5 C24 132.6(2) . . 1_655 1_655 no
O3 Nd1 N5 C22 31.08(18) . . 1_655 1_655 no
O3 Nd1 N5 C24 -144.8(2) . . 1_655 1_655 no
O4 Nd1 N5 C22 81.19(19) . . 1_655 1_655 no
O4 Nd1 N5 C24 -94.7(2) . . 1_655 1_655 no
O7 Nd1 N5 C22 161.4(2) . . 1_655 1_655 no
O7 Nd1 N5 C24 -14.45(19) . . 1_655 1_655 no
O1 Nd1 O2 C1 -32.9(2) . . 2_556 2_556 no
O1W Nd1 O2 C1 110.0(2) . . 2_556 2_556 no
O3 Nd1 O2 C1 129.9(2) . . 2_556 2_556 no
O4 Nd1 O2 C1 -139.7(2) . . 2_556 2_556 no
O7 Nd1 O2 C1 -101.4(2) . . 2_556 2_556 no
Nd1 O1 C1 O2 -60.0(4) . . . . no
Nd1 O1 C1 C2 120.0(2) . . . . no
Nd1 O2 C1 O1 14.9(4) 2_556 . . . no
Nd1 O2 C1 C2 -165.13(17) 2_556 . . . no
Nd1 O3 C9 O4 12.9(2) . . . . no
Nd1 O3 C9 C10 -164.61(18) . . . . no
Nd1 O4 C9 O3 -11.4(2) . . . . no
Nd1 O4 C9 C10 166.2(2) . . . . no
Nd1 O7 C17 O5 14.9(3) . . . . no
Nd1 O7 C17 C18 -165.18(16) . . . . no
C8 N1 C6 C5 0.0(3) . . . . no
C8 N1 C6 C7 -178.9(3) . . . . no
C6 N1 C8 N2 -1.0(3) . . . . no
C8 N2 C5 C4 175.3(3) . . . . no
C8 N2 C5 C6 -1.6(3) . . . . no
C5 N2 C8 N1 1.6(3) . . . . no
C16 N3 C14 C13 -0.1(3) . . . . no
C16 N3 C14 C15 177.0(3) . . . . no
C14 N3 C16 N4 0.2(3) . . . . no
C16 N4 C13 C12 -178.2(3) . . . . no
C16 N4 C13 C14 0.2(3) . . . . no
C13 N4 C16 N3 -0.3(3) . . . . no
C24 N5 C22 C21 0.2(3) . . . . no
C24 N5 C22 C23 -177.9(2) . . . . no
Nd1 N5 C22 C21 -176.47(14) 1_455 . . . no
Nd1 N5 C22 C23 5.4(4) 1_455 . . . no
C22 N5 C24 N6 -0.1(3) . . . . no
Nd1 N5 C24 N6 176.61(15) 1_455 . . . no
C24 N6 C21 C20 177.6(2) . . . . no
C24 N6 C21 C22 0.2(3) . . . . no
C21 N6 C24 N5 -0.1(3) . . . . no
O1 C1 C2 C3 179.3(2) . . . . no
O1 C1 C2 C7 -0.9(4) . . . . no
O2 C1 C2 C3 -0.6(4) . . . . no
O2 C1 C2 C7 179.1(2) . . . . no
C1 C2 C3 C4 -177.7(2) . . . . no
C7 C2 C3 C4 2.5(4) . . . . no
C1 C2 C7 C6 178.8(2) . . . . no
C3 C2 C7 C6 -1.4(4) . . . . no
C2 C3 C4 C5 -0.9(4) . . . . no
C3 C4 C5 N2 -178.3(3) . . . . no
C3 C4 C5 C6 -1.7(4) . . . . no
N2 C5 C6 N1 1.0(3) . . . . no
N2 C5 C6 C7 -180.0(2) . . . . no
C4 C5 C6 N1 -176.3(2) . . . . no
C4 C5 C6 C7 2.8(4) . . . . no
N1 C6 C7 C2 177.6(3) . . . . no
C5 C6 C7 C2 -1.2(4) . . . . no
O3 C9 C10 C11 -179.3(2) . . . . no
O3 C9 C10 C15 4.6(3) . . . . no
O4 C9 C10 C11 3.2(3) . . . . no
O4 C9 C10 C15 -173.0(2) . . . . no
C9 C10 C11 C12 -175.6(2) . . . . no
C15 C10 C11 C12 0.5(4) . . . . no
C9 C10 C15 C14 175.5(2) . . . . no
C11 C10 C15 C14 -0.6(3) . . . . no
C10 C11 C12 C13 0.5(4) . . . . no
C11 C12 C13 N4 177.0(2) . . . . no
C11 C12 C13 C14 -1.2(3) . . . . no
N4 C13 C14 N3 -0.1(3) . . . . no
N4 C13 C14 C15 -177.5(2) . . . . no
C12 C13 C14 N3 178.5(2) . . . . no
C12 C13 C14 C15 1.1(4) . . . . no
N3 C14 C15 C10 -176.8(2) . . . . no
C13 C14 C15 C10 -0.2(4) . . . . no
O5 C17 C18 C19 -160.9(2) . . . . no
O5 C17 C18 C23 22.2(3) . . . . no
O7 C17 C18 C19 19.2(3) . . . . no
O7 C17 C18 C23 -157.7(2) . . . . no
C17 C18 C19 C20 -176.3(2) . . . . no
C23 C18 C19 C20 0.6(4) . . . . no
C17 C18 C23 C22 175.7(2) . . . . no
C19 C18 C23 C22 -1.3(3) . . . . no
C18 C19 C20 C21 0.6(3) . . . . no
C19 C20 C21 N6 -178.1(2) . . . . no
C19 C20 C21 C22 -1.1(3) . . . . no
N6 C21 C22 N5 -0.2(3) . . . . no
N6 C21 C22 C23 178.1(2) . . . . no
C20 C21 C22 N5 -178.0(2) . . . . no
C20 C21 C22 C23 0.4(3) . . . . no
N5 C22 C23 C18 178.7(2) . . . . no
C21 C22 C23 C18 0.8(3) . . . . no
