#------------------------------------------------------------------------------
#$Date: 2021-07-31 11:27:07 +0300 (Sat, 31 Jul 2021) $
#$Revision: 267856 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/42/1564289.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_1564289
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        'see text'
_chemical_formula_moiety         'C24 H17 N6 O7 Sm '
_chemical_formula_sum            'C24 H17 N6 O7 Sm'
_chemical_formula_weight         651.79
_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') samarium(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                104.178(3)
_cell_angle_beta                 97.180(3)
_cell_angle_gamma                109.423(2)
_cell_formula_units_Z            2
_cell_length_a                   8.8926(5)
_cell_length_b                   11.7486(7)
_cell_length_c                   12.2297(7)
_cell_measurement_reflns_used    9693
_cell_measurement_temperature    296
_cell_measurement_theta_max      36.36
_cell_measurement_theta_min      2.99
_cell_measurement_wavelength     0.71073
_cell_volume                     1138.12(12)
_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 0.990
_diffrn_measured_fraction_theta_max 0.992
_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  0.0154
_diffrn_reflns_av_unetI/netI     0.0113
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            25990
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         3.09
_exptl_absorpt_coefficient_mu    2.641
_exptl_absorpt_correction_T_max  0.747
_exptl_absorpt_correction_T_min  0.663
_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    1.902
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             642
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.721
_refine_diff_density_min         -0.289
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         5610
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0172
_refine_ls_R_factor_gt           0.0166
_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)+(0.0256P)²+1.0983P] WHERE P=(FO²+2FC²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0457
_refine_ls_wR_factor_ref         0.0462
_reflns_number_gt                5471
_reflns_number_total             5610
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2020-510-119740.cif
_cod_data_source_block           4
_cod_database_code               1564289
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
Sm1 Sm 0.23188(2) 0.11663(2) 0.51216(2) 0.01453(3) Uani 1 1 d . . . . .
O1W O 0.35867(17) 0.00683(12) 0.37365(12) 0.0198(3) Uani 1 1 d D . . . .
H1W H 0.397(3) -0.048(2) 0.378(2) 0.030 Uiso 1 1 d D . . . .
H2W H 0.362(3) 0.021(2) 0.3099(14) 0.030 Uiso 1 1 d D . . . .
O7 O 0.11102(16) 0.27088(13) 0.50387(13) 0.0219(3) Uani 1 1 d . . . . .
O5 O -0.10286(16) 0.10112(12) 0.49320(12) 0.0196(3) Uani 1 1 d . . . . .
O2 O -0.06727(16) -0.05168(14) 0.68550(12) 0.0239(3) Uani 1 1 d . . . . .
O4 O 0.43647(17) 0.33268(13) 0.68672(13) 0.0236(3) Uani 1 1 d . . . . .
O3 O 0.49767(15) 0.16337(12) 0.64002(11) 0.0190(2) Uani 1 1 d . . . . .
N6 N -0.46933(19) 0.43887(15) 0.36057(14) 0.0190(3) Uani 1 1 d . . . . .
H6N H -0.466025 0.499653 0.332328 0.023 Uiso 1 1 calc R . . . .
N1 N 0.5425(2) 0.18931(17) 1.07489(15) 0.0253(3) Uani 1 1 d . . . . .
H1N H 0.617586 0.251814 1.064744 0.030 Uiso 1 1 calc R . . . .
N4 N 1.2065(2) 0.56697(17) 0.91032(15) 0.0273(4) Uani 1 1 d . . . . .
O1 O 0.14517(17) 0.11996(13) 0.69259(11) 0.0222(3) Uani 1 1 d . . . . .
N5 N -0.57051(18) 0.27801(14) 0.43121(14) 0.0173(3) Uani 1 1 d . . . . .
C21 C -0.3430(2) 0.39897(15) 0.38393(15) 0.0145(3) Uani 1 1 d . . . . .
N3 N 1.1343(2) 0.36014(17) 0.81753(16) 0.0258(3) Uani 1 1 d . . . . .
H3N H 1.144415 0.289016 0.789885 0.031 Uiso 1 1 calc R . . . .
C19 C -0.0893(2) 0.37381(16) 0.39779(15) 0.0168(3) Uani 1 1 d . . . . .
H19 H 0.017643 0.397697 0.388098 0.020 Uiso 1 1 calc R . . . .
C20 C -0.1841(2) 0.43785(16) 0.36710(15) 0.0168(3) Uani 1 1 d . . . . .
H20 H -0.143646 0.504091 0.336516 0.020 Uiso 1 1 calc R . . . .
N2 N 0.4173(2) 0.04643(18) 1.15923(14) 0.0269(4) Uani 1 1 d . . . . .
C22 C -0.4073(2) 0.29764(15) 0.42776(15) 0.0140(3) Uani 1 1 d . . . . .
C18 C -0.1508(2) 0.27282(16) 0.44359(14) 0.0138(3) Uani 1 1 d . . . . .
C13 C 1.0375(2) 0.51222(17) 0.86820(16) 0.0210(4) Uani 1 1 d . . . . .
C23 C -0.3108(2) 0.23294(16) 0.45783(15) 0.0146(3) Uani 1 1 d . . . . .
H23 H -0.352059 0.165251 0.486500 0.018 Uiso 1 1 calc R . . . .
C6 C 0.3897(2) 0.11768(18) 1.00272(16) 0.0205(3) Uani 1 1 d . . . . .
C5 C 0.3137(2) 0.02780(18) 1.05587(16) 0.0214(4) Uani 1 1 d . . . . .
C24 C -0.5994(2) 0.36436(18) 0.39047(17) 0.0201(3) Uani 1 1 d . . . . .
H24 H -0.699936 0.373281 0.382959 0.024 Uiso 1 1 calc R . . . .
C8 C 0.5507(3) 0.1419(2) 1.16431(17) 0.0267(4) Uani 1 1 d . . . . .
H8 H 0.642967 0.173996 1.224548 0.032 Uiso 1 1 calc R . . . .
C7 C 0.3148(2) 0.12188(18) 0.89822(16) 0.0216(4) Uani 1 1 d . . . . .
H7 H 0.366196 0.183138 0.864870 0.026 Uiso 1 1 calc R . . . .
C14 C 0.9909(2) 0.38244(17) 0.80970(16) 0.0198(3) Uani 1 1 d . . . . .
C3 C 0.0841(2) -0.06417(19) 0.89564(17) 0.0238(4) Uani 1 1 d . . . . .
H3 H -0.018074 -0.126400 0.857085 0.029 Uiso 1 1 calc R . . . .
C16 C 1.2560(2) 0.4730(2) 0.87759(19) 0.0283(4) Uani 1 1 d . . . . .
H16 H 1.365447 0.483034 0.894218 0.034 Uiso 1 1 calc R . . . .
C11 C 0.7589(2) 0.48842(18) 0.81826(17) 0.0232(4) Uani 1 1 d . . . . .
H11 H 0.678635 0.522829 0.820815 0.028 Uiso 1 1 calc R . . . .
C4 C 0.1591(3) -0.0661(2) 1.00067(18) 0.0269(4) Uani 1 1 d . . . . .
H4 H 0.108414 -0.127896 1.033713 0.032 Uiso 1 1 calc R . . . .
C12 C 0.9192(3) 0.56579(18) 0.87298(18) 0.0261(4) Uani 1 1 d . . . . .
H12 H 0.947383 0.651190 0.911906 0.031 Uiso 1 1 calc R . . . .
C10 C 0.7132(2) 0.35824(17) 0.75841(16) 0.0187(3) Uani 1 1 d . . . . .
C17 C -0.0416(2) 0.21115(16) 0.48226(15) 0.0147(3) Uani 1 1 d . . . . .
C2 C 0.1590(2) 0.03016(17) 0.84539(15) 0.0188(3) Uani 1 1 d . . . . .
C1 C 0.0717(2) 0.03151(18) 0.73344(15) 0.0178(3) Uani 1 1 d . . . . .
C15 C 0.8300(2) 0.30358(17) 0.75436(16) 0.0207(3) Uani 1 1 d . . . . .
H15 H 0.801611 0.217957 0.716278 0.025 Uiso 1 1 calc R . . . .
C9 C 0.5392(2) 0.28120(17) 0.69305(15) 0.0169(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 Sm1 O1W 142.29(5) . . . yes
O1 Sm1 O3 80.92(5) . . . yes
O1 Sm1 O4 69.45(5) . . . yes
O1 Sm1 O7 85.45(5) . . . yes
O1 Sm1 N5 136.69(5) . . 1_655 yes
O1 Sm1 O2 129.74(5) . . 2_556 yes
O1 Sm1 O5 73.16(5) . . 2_556 yes
O1W Sm1 O3 79.53(5) . . . yes
O1W Sm1 O4 117.80(5) . . . yes
O1W Sm1 O7 132.04(5) . . . yes
O1W Sm1 N5 69.78(5) . . 1_655 yes
O2 Sm1 O1W 70.52(5) 2_556 . . yes
O1W Sm1 O5 77.78(5) . . 2_556 yes
O3 Sm1 O4 49.23(5) . . . yes
O3 Sm1 O7 124.43(5) . . . yes
O3 Sm1 N5 79.36(5) . . 1_655 yes
O2 Sm1 O3 148.30(5) 2_556 . . yes
O3 Sm1 O5 97.38(5) . . 2_556 yes
O4 Sm1 O7 75.51(5) . . . yes
O4 Sm1 N5 68.43(5) . . 1_655 yes
O2 Sm1 O4 140.36(5) 2_556 . . yes
O4 Sm1 O5 132.63(5) . . 2_556 yes
O7 Sm1 N5 74.85(5) . . 1_655 yes
O2 Sm1 O7 72.75(5) 2_556 . . yes
O5 Sm1 O7 129.26(5) 2_556 . . yes
O2 Sm1 N5 80.75(5) 2_556 . 1_655 yes
O5 Sm1 N5 147.47(5) 2_556 . 1_655 yes
O2 Sm1 O5 86.44(5) 2_556 . 2_556 yes
Sm1 O1 C1 132.41(12) . . . yes
Sm1 O2 C1 130.99(13) 2_556 . . yes
Sm1 O3 C9 101.13(11) . . . yes
Sm1 O4 C9 88.24(11) . . . yes
Sm1 O5 C17 172.77(12) 2_556 . . yes
Sm1 O7 C17 105.81(12) . . . yes
C6 N1 C8 106.47(19) . . . yes
C5 N2 C8 103.97(18) . . . yes
H1W O1W H2W 110(2) . . . no
Sm1 O1W H1W 129.9(16) . . . no
Sm1 O1W H2W 119.6(17) . . . no
C14 N3 C16 106.15(18) . . . yes
C13 N4 C16 104.32(18) . . . yes
Sm1 N5 C24 127.50(13) 1_455 . . yes
C22 N5 C24 104.47(16) . . . yes
Sm1 N5 C22 127.94(12) 1_455 . . yes
C21 N6 C24 107.00(16) . . . yes
O1 C1 O2 123.81(17) . . . yes
O1 C1 C2 117.11(17) . . . yes
C6 N1 H1N 127.00 . . . no
C8 N1 H1N 127.00 . . . no
O2 C1 C2 119.08(18) . . . yes
C1 C2 C3 119.95(17) . . . no
C1 C2 C7 119.16(17) . . . no
C3 C2 C7 120.90(17) . . . no
C16 N3 H3N 127.00 . . . no
C14 N3 H3N 127.00 . . . no
C2 C3 C4 121.51(19) . . . no
C3 C4 C5 117.9(2) . . . no
N2 C5 C6 109.93(17) . . . yes
N2 C5 C4 130.00(19) . . . yes
C4 C5 C6 119.98(18) . . . no
N1 C6 C5 105.22(17) . . . yes
N1 C6 C7 132.13(19) . . . yes
C5 C6 C7 122.64(18) . . . no
C21 N6 H6N 126.00 . . . no
C24 N6 H6N 127.00 . . . no
C2 C7 C6 116.96(18) . . . no
N1 C8 N2 114.4(2) . . . yes
O3 C9 O4 120.03(17) . . . yes
O3 C9 C10 119.38(17) . . . yes
O4 C9 C10 120.54(17) . . . yes
C9 C10 C11 119.43(17) . . . no
C9 C10 C15 120.06(17) . . . no
C11 C10 C15 120.41(18) . . . no
C10 C11 C12 121.91(19) . . . no
C11 C12 C13 118.11(19) . . . no
C12 C13 C14 119.67(18) . . . no
N4 C13 C14 109.54(17) . . . yes
N4 C13 C12 130.76(19) . . . yes
N3 C14 C15 131.61(19) . . . yes
C13 C14 C15 122.76(18) . . . no
N3 C14 C13 105.58(17) . . . yes
C10 C15 C14 117.13(18) . . . no
N3 C16 N4 114.42(18) . . . yes
O5 C17 O7 121.75(18) . . . yes
O7 C17 C18 118.26(17) . . . yes
O5 C17 C18 119.99(17) . . . yes
C17 C18 C19 119.89(17) . . . no
C17 C18 C23 119.02(16) . . . no
C19 C18 C23 121.04(17) . . . no
C18 C19 C20 121.52(17) . . . no
C19 C20 C21 117.02(17) . . . no
C20 C21 C22 122.37(17) . . . no
N6 C21 C22 105.43(16) . . . yes
N6 C21 C20 132.14(17) . . . yes
N5 C22 C23 130.44(17) . . . yes
N5 C22 C21 109.38(16) . . . yes
C21 C22 C23 120.17(17) . . . no
C18 C23 C22 117.87(17) . . . no
N5 C24 N6 113.72(17) . . . 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 121.00 . . . 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
Sm1 O1 2.4225(14) . . yes
Sm1 O1W 2.4858(15) . . yes
Sm1 O3 2.4750(14) . . yes
Sm1 O4 2.7593(15) . . yes
Sm1 O7 2.4099(15) . . yes
Sm1 N5 2.6079(17) . 1_655 yes
Sm1 O2 2.4571(14) . 2_556 yes
Sm1 O5 2.4109(14) . 2_556 yes
Sm1 O5 2.8972(14) . . yes
O1 C1 1.281(3) . . yes
O2 C1 1.249(2) . . yes
O3 C9 1.278(2) . . yes
O4 C9 1.257(2) . . yes
O5 C17 1.273(2) . . yes
O7 C17 1.261(2) . . yes
N1 C6 1.382(3) . . yes
N1 C8 1.348(3) . . yes
N2 C5 1.391(3) . . yes
N2 C8 1.316(3) . . yes
O1W H2W 0.838(18) . . no
O1W H1W 0.83(3) . . no
N3 C14 1.381(3) . . yes
N3 C16 1.356(3) . . yes
N4 C16 1.313(3) . . yes
N4 C13 1.392(3) . . yes
N5 C22 1.400(3) . . yes
N5 C24 1.316(3) . . yes
N6 C21 1.378(3) . . yes
N6 C24 1.352(3) . . yes
N1 H1N 0.8600 . . no
C1 C2 1.494(3) . . no
C2 C7 1.393(3) . . no
C2 C3 1.412(3) . . no
C3 C4 1.380(3) . . no
N3 H3N 0.8600 . . no
C4 C5 1.399(3) . . no
C5 C6 1.402(3) . . no
N6 H6N 0.8600 . . no
C6 C7 1.385(3) . . no
C9 C10 1.502(3) . . no
C10 C11 1.416(3) . . no
C10 C15 1.391(3) . . no
C11 C12 1.381(3) . . no
C12 C13 1.394(3) . . no
C13 C14 1.407(3) . . no
C14 C15 1.390(3) . . no
C17 C18 1.488(3) . . no
C18 C19 1.411(3) . . no
C18 C23 1.390(3) . . no
C19 C20 1.378(3) . . no
C20 C21 1.392(3) . . no
C21 C22 1.403(2) . . no
C22 C23 1.393(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 2.934(3) 162.00 2_767 yes
N3 H3N O1 0.8600 2.0500 2.901(2) 168.00 1_655 yes
N6 H6N O4 0.8600 1.9700 2.812(2) 164.00 2_566 yes
O1W H1W O3 0.83(3) 1.87(3) 2.692(2) 167.00 2_656 yes
O1W H2W N2 0.838(18) 2.031(19) 2.854(2) 167.00 1_554 yes
C15 H15 O1W 0.9300 2.4300 3.323(2) 161.00 2_656 yes
C23 H23 O3 0.9300 2.4400 3.074(2) 126.00 1_455 yes
C(8) H8 Cg6 0.9300 2.4400 3.191(2) 138.00 1_656 yes
C20 H20 Cg2 0.9300 2.5200 3.286(2) 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 Sm1 O1 C1 -41.1(2) . . . . no
O3 Sm1 O1 C1 -100.58(18) . . . . no
O4 Sm1 O1 C1 -150.31(18) . . . . no
O7 Sm1 O1 C1 133.47(18) . . . . no
N5 Sm1 O1 C1 -164.34(16) 1_655 . . . no
O2 Sm1 O1 C1 70.40(19) 2_556 . . . no
O5 Sm1 O1 C1 0.05(16) 2_556 . . . no
O1 Sm1 O3 C9 -77.24(11) . . . . no
O1W Sm1 O3 C9 135.16(12) . . . . no
O4 Sm1 O3 C9 -6.60(10) . . . . no
O7 Sm1 O3 C9 0.82(13) . . . . no
N5 Sm1 O3 C9 64.01(11) 1_655 . . . no
O2 Sm1 O3 C9 116.02(13) 2_556 . . . no
O5 Sm1 O3 C9 -148.78(11) 2_556 . . . no
O1 Sm1 O4 C9 102.36(12) . . . . no
O1W Sm1 O4 C9 -36.89(12) . . . . no
O3 Sm1 O4 C9 6.59(10) . . . . no
O7 Sm1 O4 C9 -167.10(12) . . . . no
N5 Sm1 O4 C9 -87.93(12) 1_655 . . . no
O2 Sm1 O4 C9 -129.48(11) 2_556 . . . no
O5 Sm1 O4 C9 62.32(13) 2_556 . . . no
O1 Sm1 O7 C17 -71.32(12) . . . . no
O1W Sm1 O7 C17 104.19(12) . . . . no
O3 Sm1 O7 C17 -147.05(11) . . . . no
O4 Sm1 O7 C17 -141.26(13) . . . . no
N5 Sm1 O7 C17 147.62(13) 1_655 . . . no
O2 Sm1 O7 C17 62.80(12) 2_556 . . . no
O5 Sm1 O7 C17 -7.46(14) 2_556 . . . no
O1 Sm1 N5 C22 95.47(16) . . 1_655 1_655 no
O1 Sm1 N5 C24 -80.26(18) . . 1_655 1_655 no
O1W Sm1 N5 C22 -51.50(14) . . 1_655 1_655 no
O1W Sm1 N5 C24 132.77(17) . . 1_655 1_655 no
O3 Sm1 N5 C22 31.15(14) . . 1_655 1_655 no
O3 Sm1 N5 C24 -144.57(17) . . 1_655 1_655 no
O4 Sm1 N5 C22 81.35(15) . . 1_655 1_655 no
O4 Sm1 N5 C24 -94.38(16) . . 1_655 1_655 no
O7 Sm1 N5 C22 161.46(16) . . 1_655 1_655 no
O7 Sm1 N5 C24 -14.27(16) . . 1_655 1_655 no
O1 Sm1 O2 C1 -33.0(2) . . 2_556 2_556 no
O1W Sm1 O2 C1 109.90(18) . . 2_556 2_556 no
O3 Sm1 O2 C1 129.91(17) . . 2_556 2_556 no
O4 Sm1 O2 C1 -139.71(16) . . 2_556 2_556 no
O7 Sm1 O2 C1 -101.49(18) . . 2_556 2_556 no
Sm1 O1 C1 O2 -59.9(3) . . . . no
Sm1 O1 C1 C2 120.56(16) . . . . no
Sm1 O2 C1 O1 15.0(3) 2_556 . . . no
Sm1 O2 C1 C2 -165.45(13) 2_556 . . . no
Sm1 O3 C9 O4 12.75(19) . . . . no
Sm1 O3 C9 C10 -164.62(14) . . . . no
Sm1 O4 C9 O3 -11.21(17) . . . . no
Sm1 O4 C9 C10 166.14(16) . . . . no
Sm1 O7 C17 O5 15.0(2) . . . . no
Sm1 O7 C17 C18 -165.30(12) . . . . no
C8 N1 C6 C5 -0.3(2) . . . . no
C8 N1 C6 C7 -179.0(2) . . . . no
C6 N1 C8 N2 -0.7(3) . . . . no
C8 N2 C5 C4 175.1(2) . . . . no
C8 N2 C5 C6 -1.6(2) . . . . no
C5 N2 C8 N1 1.4(3) . . . . no
C16 N3 C14 C13 -0.2(2) . . . . no
C16 N3 C14 C15 177.1(2) . . . . no
C14 N3 C16 N4 0.3(3) . . . . no
C16 N4 C13 C12 -177.8(2) . . . . no
C16 N4 C13 C14 0.1(2) . . . . no
C13 N4 C16 N3 -0.2(3) . . . . no
C24 N5 C22 C21 0.3(2) . . . . no
C24 N5 C22 C23 -178.48(19) . . . . no
Sm1 N5 C22 C21 -176.25(11) 1_455 . . . no
Sm1 N5 C22 C23 5.0(3) 1_455 . . . no
C22 N5 C24 N6 0.0(2) . . . . no
Sm1 N5 C24 N6 176.54(12) 1_455 . . . no
C24 N6 C21 C20 177.60(19) . . . . no
C24 N6 C21 C22 0.4(2) . . . . no
C21 N6 C24 N5 -0.3(2) . . . . no
O1 C1 C2 C3 179.43(18) . . . . no
O1 C1 C2 C7 -1.2(3) . . . . no
O2 C1 C2 C3 -0.1(3) . . . . no
O2 C1 C2 C7 179.20(18) . . . . no
C1 C2 C3 C4 -178.1(2) . . . . no
C7 C2 C3 C4 2.6(3) . . . . no
C1 C2 C7 C6 179.12(17) . . . . no
C3 C2 C7 C6 -1.6(3) . . . . no
C2 C3 C4 C5 -0.8(3) . . . . no
C3 C4 C5 N2 -178.3(2) . . . . no
C3 C4 C5 C6 -1.9(3) . . . . no
N2 C5 C6 N1 1.2(2) . . . . no
N2 C5 C6 C7 -179.97(19) . . . . no
C4 C5 C6 N1 -175.9(2) . . . . no
C4 C5 C6 C7 3.0(3) . . . . no
N1 C6 C7 C2 177.3(2) . . . . no
C5 C6 C7 C2 -1.2(3) . . . . no
O3 C9 C10 C11 -179.29(17) . . . . no
O3 C9 C10 C15 4.4(3) . . . . no
O4 C9 C10 C11 3.4(3) . . . . no
O4 C9 C10 C15 -172.94(18) . . . . no
C9 C10 C11 C12 -175.41(18) . . . . no
C15 C10 C11 C12 0.9(3) . . . . no
C9 C10 C15 C14 175.39(17) . . . . no
C11 C10 C15 C14 -0.9(3) . . . . no
C10 C11 C12 C13 -0.1(3) . . . . no
C11 C12 C13 N4 177.0(2) . . . . no
C11 C12 C13 C14 -0.7(3) . . . . no
N4 C13 C14 N3 0.1(2) . . . . no
N4 C13 C14 C15 -177.48(18) . . . . no
C12 C13 C14 N3 178.24(18) . . . . no
C12 C13 C14 C15 0.7(3) . . . . no
N3 C14 C15 C10 -176.8(2) . . . . no
C13 C14 C15 C10 0.1(3) . . . . no
O5 C17 C18 C19 -160.67(17) . . . . no
O5 C17 C18 C23 22.0(2) . . . . no
O7 C17 C18 C19 19.6(2) . . . . no
O7 C17 C18 C23 -157.74(17) . . . . no
C17 C18 C19 C20 -176.33(16) . . . . no
C23 C18 C19 C20 1.0(3) . . . . no
C17 C18 C23 C22 175.98(16) . . . . no
C19 C18 C23 C22 -1.4(3) . . . . no
C18 C19 C20 C21 0.4(3) . . . . no
C19 C20 C21 N6 -178.10(18) . . . . no
C19 C20 C21 C22 -1.3(3) . . . . no
N6 C21 C22 N5 -0.4(2) . . . . no
N6 C21 C22 C23 178.46(16) . . . . no
C20 C21 C22 N5 -177.94(16) . . . . no
C20 C21 C22 C23 0.9(3) . . . . no
N5 C22 C23 C18 179.03(17) . . . . no
C21 C22 C23 C18 0.4(3) . . . . no
