#------------------------------------------------------------------------------
#$Date: 2021-07-31 11:27:07 +0300 (Sat, 31 Jul 2021) $
#$Revision: 267856 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/42/1564287.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_1564287
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 O7 Pr '
_chemical_formula_sum            'C24 H17 N6 O7 Pr'
_chemical_formula_weight         642.34
_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')praseodymium(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                104.556(2)
_cell_angle_beta                 97.038(2)
_cell_angle_gamma                109.275(2)
_cell_formula_units_Z            2
_cell_length_a                   8.9084(4)
_cell_length_b                   11.7747(5)
_cell_length_c                   12.2291(6)
_cell_measurement_reflns_used    9866
_cell_measurement_temperature    296
_cell_measurement_theta_max      34.98
_cell_measurement_theta_min      2.99
_cell_volume                     1141.96(9)
_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 0.976
_diffrn_measured_fraction_theta_max 0.979
_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  0.0228
_diffrn_reflns_av_unetI/netI     0.0181
_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            21056
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         4.555
_exptl_absorpt_coefficient_mu    2.195
_exptl_absorpt_correction_T_max  0.7469
_exptl_absorpt_correction_T_min  0.6873
_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    1.865
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             636
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.307
_refine_diff_density_min         -0.892
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.230
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         4586
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.230
_refine_ls_R_factor_all          0.0322
_refine_ls_R_factor_gt           0.0308
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.00
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'W=1/[Σ²(FO²)+6.7316P] WHERE P=(FO²+2FC²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0798
_refine_ls_wR_factor_ref         0.0807
_reflns_number_gt                4416
_reflns_number_total             4586
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2020-510-119740.cif
_cod_data_source_block           2
_cod_database_code               1564287
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
Pr1 Pr 0.23193(3) 0.11641(2) 0.51176(2) 0.01584(8) Uani 1 1 d . . . . .
O7 O 0.1086(4) 0.2709(3) 0.5031(3) 0.0267(7) Uani 1 1 d . . . . .
O4 O 0.4374(4) 0.3343(3) 0.6879(3) 0.0273(7) Uani 1 1 d . . . . .
O3 O 0.4990(4) 0.1651(3) 0.6413(3) 0.0235(7) Uani 1 1 d . . . . .
O5 O -0.1023(4) 0.1021(3) 0.4932(3) 0.0230(7) Uani 1 1 d . . . . .
O1W O 0.3602(4) 0.0065(3) 0.3722(3) 0.0254(7) Uani 1 1 d D . . . .
H1W H 0.420(6) -0.035(5) 0.381(4) 0.038 Uiso 1 1 d D . . . .
H2W H 0.367(7) 0.027(5) 0.311(3) 0.038 Uiso 1 1 d D . . . .
O2 O -0.0666(4) -0.0499(3) 0.6869(3) 0.0284(7) Uani 1 1 d . . . . .
O1 O 0.1445(4) 0.1208(3) 0.6932(3) 0.0272(7) Uani 1 1 d . . . . .
N6 N -0.4692(5) 0.4383(4) 0.3599(4) 0.0242(8) Uani 1 1 d . . . . .
H6N H -0.466581 0.498435 0.331365 0.029 Uiso 1 1 calc R . . . .
N4 N 1.2054(5) 0.5682(4) 0.9111(4) 0.0309(9) Uani 1 1 d . . . . .
N5 N -0.5699(4) 0.2782(4) 0.4304(3) 0.0215(8) Uani 1 1 d . . . . .
C7 C 0.3157(6) 0.1229(5) 0.8991(4) 0.0261(10) Uani 1 1 d . . . . .
H7 H 0.366766 0.183900 0.865912 0.031 Uiso 1 1 calc R . . . .
N2 N 0.4189(5) 0.0475(4) 1.1589(3) 0.0304(9) Uani 1 1 d . . . . .
C21 C -0.3420(5) 0.3992(4) 0.3836(4) 0.0193(9) Uani 1 1 d . . . . .
N1 N 0.5429(5) 0.1902(4) 1.0750(4) 0.0298(9) Uani 1 1 d . . . . .
H1N H 0.617292 0.252748 1.064947 0.036 Uiso 1 1 calc R . . . .
N3 N 1.1336(5) 0.3614(4) 0.8184(4) 0.0302(9) Uani 1 1 d . . . . .
H3N H 1.143666 0.290208 0.790834 0.036 Uiso 1 1 calc R . . . .
C11 C 0.7603(6) 0.4901(4) 0.8189(4) 0.0277(10) Uani 1 1 d . . . . .
H11 H 0.680519 0.524876 0.821432 0.033 Uiso 1 1 calc R . . . .
C2 C 0.1605(5) 0.0315(4) 0.8463(4) 0.0228(9) Uani 1 1 d . . . . .
C6 C 0.3907(6) 0.1188(4) 1.0032(4) 0.0249(10) Uani 1 1 d . . . . .
C22 C -0.4065(5) 0.2984(4) 0.4277(4) 0.0188(8) Uani 1 1 d . . . . .
C19 C -0.0899(5) 0.3740(4) 0.3979(4) 0.0209(9) Uani 1 1 d . . . . .
H19 H 0.017345 0.398331 0.389311 0.025 Uiso 1 1 calc R . . . .
C12 C 0.9189(6) 0.5669(5) 0.8736(5) 0.0303(11) Uani 1 1 d . . . . .
H12 H 0.946741 0.652200 0.913056 0.036 Uiso 1 1 calc R . . . .
C13 C 1.0369(6) 0.5134(4) 0.8681(4) 0.0255(10) Uani 1 1 d . . . . .
C24 C -0.5984(6) 0.3641(4) 0.3901(4) 0.0239(9) Uani 1 1 d . . . . .
H24 H -0.698625 0.373177 0.382887 0.029 Uiso 1 1 calc R . . . .
C3 C 0.0870(6) -0.0623(5) 0.8967(4) 0.0292(11) Uani 1 1 d . . . . .
H3 H -0.014545 -0.124831 0.857984 0.035 Uiso 1 1 calc R . . . .
C20 C -0.1845(5) 0.4372(4) 0.3666(4) 0.0210(9) Uani 1 1 d . . . . .
H20 H -0.144499 0.502621 0.335415 0.025 Uiso 1 1 calc R . . . .
C10 C 0.7134(6) 0.3597(4) 0.7589(4) 0.0225(9) Uani 1 1 d . . . . .
C5 C 0.3154(6) 0.0287(5) 1.0561(4) 0.0255(10) Uani 1 1 d . . . . .
C4 C 0.1620(6) -0.0637(5) 1.0019(5) 0.0322(11) Uani 1 1 d . . . . .
H4 H 0.111190 -0.124587 1.035344 0.039 Uiso 1 1 calc R . . . .
C18 C -0.1524(5) 0.2727(4) 0.4429(4) 0.0182(8) Uani 1 1 d . . . . .
C14 C 0.9905(6) 0.3837(4) 0.8105(4) 0.0233(9) Uani 1 1 d . . . . .
C23 C -0.3099(5) 0.2342(4) 0.4578(4) 0.0179(8) Uani 1 1 d . . . . .
H23 H -0.350716 0.167254 0.487002 0.021 Uiso 1 1 calc R . . . .
C16 C 1.2546(6) 0.4739(5) 0.8780(5) 0.0333(11) Uani 1 1 d . . . . .
H16 H 1.363704 0.483704 0.894288 0.040 Uiso 1 1 calc R . . . .
C15 C 0.8297(6) 0.3053(4) 0.7549(4) 0.0245(10) Uani 1 1 d . . . . .
H15 H 0.801453 0.219745 0.716519 0.029 Uiso 1 1 calc R . . . .
C17 C -0.0395(5) 0.2130(4) 0.4821(4) 0.0190(9) Uani 1 1 d . . . . .
C8 C 0.5521(6) 0.1432(5) 1.1634(4) 0.0309(11) Uani 1 1 d . . . . .
H8 H 0.644690 0.175155 1.223122 0.037 Uiso 1 1 calc R . . . .
C9 C 0.5402(5) 0.2832(4) 0.6938(4) 0.0215(9) Uani 1 1 d . . . . .
C1 C 0.0717(6) 0.0325(4) 0.7344(4) 0.0232(9) 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 Pr1 O1W 142.54(12) . . . yes
O1 Pr1 O3 80.88(12) . . . yes
O1 Pr1 O4 69.55(11) . . . yes
O1 Pr1 O7 85.38(12) . . . yes
O1 Pr1 N5 136.65(12) . . 1_655 yes
O1 Pr1 O2 129.53(12) . . 2_556 yes
O1 Pr1 O5 72.95(12) . . 2_556 yes
O1W Pr1 O3 79.73(12) . . . yes
O1W Pr1 O4 117.53(11) . . . yes
O1W Pr1 O7 131.86(12) . . . yes
O1W Pr1 N5 69.59(12) . . 1_655 yes
O1W Pr1 O2 70.58(12) . . 2_556 yes
O1W Pr1 O5 78.26(12) . . 2_556 yes
O3 Pr1 O4 48.85(11) . . . yes
O3 Pr1 O7 124.38(12) . . . yes
O3 Pr1 N5 79.28(12) . . 1_655 yes
O2 Pr1 O3 148.59(12) 2_556 . . yes
O3 Pr1 O5 97.63(12) . . 2_556 yes
O4 Pr1 O7 75.82(11) . . . yes
O4 Pr1 N5 68.32(11) . . 1_655 yes
O2 Pr1 O4 140.50(11) 2_556 . . yes
O4 Pr1 O5 132.51(11) . . 2_556 yes
O7 Pr1 N5 74.97(12) . . 1_655 yes
O2 Pr1 O7 72.60(12) 2_556 . . yes
O5 Pr1 O7 128.89(12) 2_556 . . yes
O2 Pr1 N5 80.94(11) 2_556 . 1_655 yes
O5 Pr1 N5 147.76(12) 2_556 . 1_655 yes
O2 Pr1 O5 86.40(12) 2_556 . 2_556 yes
Pr1 O1 C1 132.4(3) . . . yes
Pr1 O2 C1 131.1(3) 2_556 . . yes
Pr1 O3 C9 101.2(3) . . . yes
Pr1 O4 C9 88.3(3) . . . yes
Pr1 O5 C17 172.9(3) 2_556 . . yes
Pr1 O7 C17 106.1(3) . . . yes
C6 N1 C8 106.5(4) . . . yes
Pr1 O1W H2W 117(4) . . . no
H1W O1W H2W 110(5) . . . no
Pr1 O1W H1W 131(3) . . . no
C5 N2 C8 103.7(4) . . . yes
C14 N3 C16 106.2(4) . . . yes
C13 N4 C16 104.0(4) . . . yes
Pr1 N5 C24 127.7(3) 1_455 . . yes
C22 N5 C24 104.3(4) . . . yes
Pr1 N5 C22 127.9(3) 1_455 . . yes
C21 N6 C24 107.0(4) . . . yes
O1 C1 O2 123.6(4) . . . yes
O1 C1 C2 117.1(4) . . . yes
C6 N1 H1N 127.00 . . . no
C8 N1 H1N 127.00 . . . no
O2 C1 C2 119.4(4) . . . yes
C1 C2 C3 119.9(4) . . . no
C1 C2 C7 119.5(4) . . . no
C3 C2 C7 120.6(4) . . . no
C16 N3 H3N 127.00 . . . no
C14 N3 H3N 127.00 . . . no
C2 C3 C4 121.8(5) . . . no
C3 C4 C5 117.9(5) . . . no
N2 C5 C6 109.9(5) . . . yes
N2 C5 C4 130.1(5) . . . yes
C4 C5 C6 120.1(5) . . . no
N1 C6 C5 105.3(4) . . . yes
N1 C6 C7 132.1(5) . . . yes
C5 C6 C7 122.7(5) . . . no
C21 N6 H6N 126.00 . . . no
C24 N6 H6N 127.00 . . . no
C2 C7 C6 117.0(5) . . . no
N1 C8 N2 114.6(5) . . . yes
O3 C9 O4 120.1(4) . . . yes
O3 C9 C10 119.1(4) . . . yes
O4 C9 C10 120.8(4) . . . yes
C9 C10 C11 119.7(5) . . . no
C9 C10 C15 120.3(4) . . . no
C11 C10 C15 119.9(5) . . . no
C10 C11 C12 122.5(5) . . . no
C11 C12 C13 118.0(5) . . . no
C12 C13 C14 119.7(5) . . . no
N4 C13 C14 109.7(5) . . . yes
N4 C13 C12 130.6(5) . . . yes
N3 C14 C15 131.9(5) . . . yes
C13 C14 C15 122.5(5) . . . no
N3 C14 C13 105.5(5) . . . yes
C10 C15 C14 117.5(4) . . . no
N3 C16 N4 114.5(5) . . . yes
O5 C17 O7 122.2(4) . . . yes
O7 C17 C18 119.4(4) . . . yes
O5 C17 C18 118.4(4) . . . yes
C17 C18 C19 118.5(4) . . . no
C17 C18 C23 120.0(4) . . . no
C19 C18 C23 121.3(4) . . . no
C18 C19 C20 121.3(4) . . . no
C19 C20 C21 117.0(4) . . . no
C20 C21 C22 122.5(4) . . . no
N6 C21 C22 105.0(4) . . . yes
N6 C21 C20 132.5(4) . . . yes
N5 C22 C23 130.5(4) . . . yes
N5 C22 C21 109.6(4) . . . yes
C21 C22 C23 119.9(4) . . . no
C18 C23 C22 118.0(4) . . . no
N5 C24 N6 114.1(5) . . . 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 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 122.00 . . . 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
Pr1 O1 2.434(4) . . yes
Pr1 O1W 2.498(4) . . yes
Pr1 O3 2.494(4) . . yes
Pr1 O4 2.780(4) . . yes
Pr1 O7 2.432(4) . . yes
Pr1 N5 2.627(4) . 1_655 yes
Pr1 O2 2.468(4) . 2_556 yes
Pr1 O5 2.429(4) . 2_556 yes
Pr1 O5 2.903(3) . . yes
O1 C1 1.286(6) . . yes
O2 C1 1.245(6) . . yes
O3 C9 1.280(6) . . yes
O4 C9 1.255(6) . . yes
O5 C17 1.289(6) . . yes
O7 C17 1.227(6) . . yes
N1 C6 1.379(7) . . yes
N1 C8 1.338(7) . . yes
O1W H1W 0.85(6) . . no
O1W H2W 0.85(4) . . no
N2 C8 1.323(7) . . yes
N2 C5 1.386(6) . . yes
N3 C14 1.381(7) . . yes
N3 C16 1.352(7) . . yes
N4 C16 1.314(7) . . yes
N4 C13 1.394(7) . . yes
N5 C22 1.401(6) . . yes
N5 C24 1.311(7) . . yes
N6 C21 1.382(7) . . yes
N6 C24 1.352(7) . . yes
N1 H1N 0.8600 . . no
C1 C2 1.499(7) . . no
C2 C7 1.392(7) . . no
C2 C3 1.411(7) . . no
C3 C4 1.382(8) . . no
N3 H3 0.8600 . . no
C4 C5 1.387(8) . . no
C5 C6 1.406(7) . . no
N6 H6N 0.8600 . . no
C6 C7 1.383(7) . . no
C9 C10 1.499(7) . . no
C10 C11 1.416(7) . . no
C10 C15 1.386(8) . . no
C11 C12 1.372(8) . . no
C12 C13 1.393(8) . . no
C13 C14 1.404(7) . . no
C14 C15 1.393(7) . . no
C17 C18 1.501(7) . . no
C18 C19 1.415(7) . . no
C18 C23 1.375(7) . . no
C19 C20 1.374(7) . . no
C20 C21 1.384(7) . . no
C21 C22 1.406(7) . . no
C22 C23 1.393(7) . . 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 2.933(7) 163.00 2_767 yes
N3 H3N O1 0.8600 2.0500 2.901(6) 168.00 1_655 yes
N6 H6N O4 0.8600 1.9800 2.814(6) 164.00 2_566 yes
O1W H1W O3 0.85(6) 1.87(6) 2.691(5) 162.00 2_656 yes
O1W H2W N2 0.85(4) 2.02(4) 2.848(5) 165.00 1_554 yes
C15 H15 O1W 0.9300 2.4500 3.338(6) 161.00 2_656 yes
C23 H23 O3 0.9300 2.4400 3.088(6) 126.00 1_455 yes
C8 H8 Cg6 0.9300 2.4400 3.186(5) 138.00 1_656 yes
C20 H20 Cg2 0.9300 2.5200 3.292(5) 141.00 2_666 yes
C20 H20 Cg8 0.9300 2.7200 3.485(5) 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 Pr1 O1 C1 -40.9(5) . . . . no
O3 Pr1 O1 C1 -100.5(5) . . . . no
O4 Pr1 O1 C1 -149.8(5) . . . . no
O7 Pr1 O1 C1 133.6(5) . . . . no
N5 Pr1 O1 C1 -164.1(4) 1_655 . . . no
O2 Pr1 O1 C1 70.7(5) 2_556 . . . no
O5 Pr1 O1 C1 0.5(4) 2_556 . . . no
O1 Pr1 O3 C9 -77.7(3) . . . . no
O1W Pr1 O3 C9 134.5(3) . . . . no
O4 Pr1 O3 C9 -6.9(3) . . . . no
O7 Pr1 O3 C9 0.3(3) . . . . no
N5 Pr1 O3 C9 63.6(3) 1_655 . . . no
O2 Pr1 O3 C9 115.4(3) 2_556 . . . no
O5 Pr1 O3 C9 -149.0(3) 2_556 . . . no
O1 Pr1 O4 C9 102.7(3) . . . . no
O1W Pr1 O4 C9 -36.8(3) . . . . no
O3 Pr1 O4 C9 6.9(3) . . . . no
O7 Pr1 O4 C9 -167.0(3) . . . . no
N5 Pr1 O4 C9 -87.8(3) 1_655 . . . no
O2 Pr1 O4 C9 -129.3(3) 2_556 . . . no
O5 Pr1 O4 C9 62.8(3) 2_556 . . . no
O1 Pr1 O7 C17 -71.2(3) . . . . no
O1W Pr1 O7 C17 104.3(3) . . . . no
O3 Pr1 O7 C17 -146.9(3) . . . . no
O4 Pr1 O7 C17 -141.3(3) . . . . no
N5 Pr1 O7 C17 147.8(3) 1_655 . . . no
O2 Pr1 O7 C17 62.8(3) 2_556 . . . no
O5 Pr1 O7 C17 -7.5(4) 2_556 . . . no
O1 Pr1 N5 C22 95.1(4) . . 1_655 1_655 no
O1 Pr1 N5 C24 -80.0(4) . . 1_655 1_655 no
O1W Pr1 N5 C22 -52.0(4) . . 1_655 1_655 no
O1W Pr1 N5 C24 133.0(4) . . 1_655 1_655 no
O3 Pr1 N5 C22 31.0(3) . . 1_655 1_655 no
O3 Pr1 N5 C24 -144.1(4) . . 1_655 1_655 no
O4 Pr1 N5 C22 80.8(4) . . 1_655 1_655 no
O4 Pr1 N5 C24 -94.3(4) . . 1_655 1_655 no
O7 Pr1 N5 C22 161.2(4) . . 1_655 1_655 no
O7 Pr1 N5 C24 -13.9(4) . . 1_655 1_655 no
O1 Pr1 O2 C1 -32.5(5) . . 2_556 2_556 no
O1W Pr1 O2 C1 110.7(4) . . 2_556 2_556 no
O3 Pr1 O2 C1 130.7(4) . . 2_556 2_556 no
O4 Pr1 O2 C1 -139.3(4) . . 2_556 2_556 no
O7 Pr1 O2 C1 -100.9(4) . . 2_556 2_556 no
Pr1 O1 C1 O2 -60.8(7) . . . . no
Pr1 O1 C1 C2 119.7(4) . . . . no
Pr1 O2 C1 O1 15.7(8) 2_556 . . . no
Pr1 O2 C1 C2 -164.7(3) 2_556 . . . no
Pr1 O3 C9 O4 13.4(5) . . . . no
Pr1 O3 C9 C10 -164.7(3) . . . . no
Pr1 O4 C9 O3 -11.8(4) . . . . no
Pr1 O4 C9 C10 166.3(4) . . . . no
Pr1 O7 C17 O5 15.1(5) . . . . no
Pr1 O7 C17 C18 -165.3(3) . . . . no
C8 N1 C6 C5 -0.3(6) . . . . no
C8 N1 C6 C7 -178.8(6) . . . . no
C6 N1 C8 N2 -0.9(6) . . . . no
C8 N2 C5 C4 175.6(6) . . . . no
C8 N2 C5 C6 -1.8(6) . . . . no
C5 N2 C8 N1 1.7(6) . . . . no
C16 N3 C14 C13 0.1(5) . . . . no
C16 N3 C14 C15 176.7(5) . . . . no
C14 N3 C16 N4 0.5(7) . . . . no
C16 N4 C13 C12 -178.4(6) . . . . no
C16 N4 C13 C14 0.9(6) . . . . no
C13 N4 C16 N3 -0.9(6) . . . . no
C24 N5 C22 C21 -0.3(5) . . . . no
C24 N5 C22 C23 -178.5(5) . . . . no
Pr1 N5 C22 C21 -176.3(3) 1_455 . . . no
Pr1 N5 C22 C23 5.6(7) 1_455 . . . no
C22 N5 C24 N6 0.7(5) . . . . no
Pr1 N5 C24 N6 176.7(3) 1_455 . . . no
C24 N6 C21 C20 177.3(5) . . . . no
C24 N6 C21 C22 0.5(5) . . . . no
C21 N6 C24 N5 -0.8(6) . . . . no
O1 C1 C2 C3 179.5(5) . . . . no
O1 C1 C2 C7 -1.0(7) . . . . no
O2 C1 C2 C3 0.0(7) . . . . no
O2 C1 C2 C7 179.5(5) . . . . no
C1 C2 C3 C4 -177.5(5) . . . . no
C7 C2 C3 C4 3.0(8) . . . . no
C1 C2 C7 C6 178.9(5) . . . . no
C3 C2 C7 C6 -1.6(8) . . . . no
C2 C3 C4 C5 -1.7(8) . . . . no
C3 C4 C5 N2 -178.1(5) . . . . no
C3 C4 C5 C6 -0.9(8) . . . . no
N2 C5 C6 N1 1.3(6) . . . . no
N2 C5 C6 C7 -180.0(5) . . . . no
C4 C5 C6 N1 -176.4(5) . . . . no
C4 C5 C6 C7 2.3(8) . . . . no
N1 C6 C7 C2 177.3(5) . . . . no
C5 C6 C7 C2 -1.0(8) . . . . no
O3 C9 C10 C11 -179.1(4) . . . . no
O3 C9 C10 C15 4.8(7) . . . . no
O4 C9 C10 C11 2.8(7) . . . . no
O4 C9 C10 C15 -173.3(4) . . . . no
C9 C10 C11 C12 -175.6(5) . . . . no
C15 C10 C11 C12 0.5(7) . . . . no
C9 C10 C15 C14 175.6(4) . . . . no
C11 C10 C15 C14 -0.6(7) . . . . no
C10 C11 C12 C13 0.7(8) . . . . no
C11 C12 C13 N4 177.5(5) . . . . no
C11 C12 C13 C14 -1.8(8) . . . . no
N4 C13 C14 N3 -0.6(5) . . . . no
N4 C13 C14 C15 -177.6(4) . . . . no
C12 C13 C14 N3 178.8(5) . . . . no
C12 C13 C14 C15 1.8(7) . . . . no
N3 C14 C15 C10 -176.7(5) . . . . no
C13 C14 C15 C10 -0.6(7) . . . . no
O5 C17 C18 C19 -161.6(4) . . . . no
O5 C17 C18 C23 22.5(7) . . . . no
O7 C17 C18 C19 18.8(7) . . . . no
O7 C17 C18 C23 -157.1(5) . . . . no
C17 C18 C19 C20 -176.3(4) . . . . no
C23 C18 C19 C20 -0.5(7) . . . . no
C17 C18 C23 C22 175.5(4) . . . . no
C19 C18 C23 C22 -0.3(7) . . . . no
C18 C19 C20 C21 1.5(7) . . . . no
C19 C20 C21 N6 -178.1(5) . . . . no
C19 C20 C21 C22 -1.8(7) . . . . no
N6 C21 C22 N5 -0.2(5) . . . . no
N6 C21 C22 C23 178.3(4) . . . . no
C20 C21 C22 N5 -177.3(4) . . . . no
C20 C21 C22 C23 1.1(7) . . . . no
N5 C22 C23 C18 178.0(5) . . . . no
C21 C22 C23 C18 0.0(7) . . . . no
