#------------------------------------------------------------------------------
#$Date: 2021-06-03 10:26:56 +0300 (Thu, 03 Jun 2021) $
#$Revision: 265705 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/30/1563097.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_1563097
loop_
_publ_author_name
'Cai, Song Liang'
'Zheng, Sheng Run'
'Fan, Jun'
'Tan, Jing Bo'
'Xiao, Tian Tian'
'Zhang, Wei-Guang'
_publ_section_title
;
 A series of 2D lanthanide (III) coordination polymers constructed from
 2-(pyridin-3-yl)-1H-imidazole-4,5-dicarboxylate
;
_journal_issue                   12
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              3172
_journal_page_last               3178
_journal_paper_doi               10.1016/j.jssc.2011.09.006
_journal_volume                  184
_journal_year                    2011
_chemical_formula_moiety         'C20 H15 N6 O10 Sm, H2 O'
_chemical_formula_sum            'C20 H17 N6 O11 Sm'
_chemical_formula_weight         667.75
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 103.795(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.6523(19)
_cell_length_b                   13.0180(17)
_cell_length_c                   11.8102(15)
_cell_measurement_reflns_used    2670
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.33
_cell_measurement_theta_min      2.36
_cell_volume                     2187.7(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_av_sigmaI/netI    0.0376
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11099
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         1.43
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    2.764
_exptl_absorpt_correction_T_max  0.4198
_exptl_absorpt_correction_T_min  0.3629
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Higashi, T. (1995)'
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    2.027
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1316
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.38
_refine_diff_density_max         0.527
_refine_diff_density_min         -0.583
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         3963
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0315
_refine_ls_R_factor_gt           0.0247
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0283P)²+1.2782P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0574
_refine_ls_wR_factor_ref         0.0610
_reflns_number_gt                3384
_reflns_number_total             3963
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2011-184-3172.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_sg_symbol_Hall     '-P 2ybc  '
_cod_original_sg_symbol_H-M      'P2(1)/c  '
_cod_database_code               1563097
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm1 Sm 0.152570(12) 0.143066(13) 0.082286(14) 0.01899(7) Uani 1 1 d . . .
O7 O 0.5179(2) 0.1173(2) -0.1658(2) 0.0415(7) Uani 1 1 d . . .
H7 H 0.4616 0.1141 -0.1680 0.062 Uiso 1 1 calc R . .
O5 O 0.25541(18) 0.1115(2) -0.0458(2) 0.0350(7) Uani 1 1 d . . .
O8 O 0.6507(2) 0.1214(3) -0.0301(3) 0.0502(8) Uani 1 1 d . . .
O6 O 0.34881(19) 0.1098(2) -0.1684(2) 0.0391(7) Uani 1 1 d . . .
C12 C 0.4175(3) 0.1214(3) 0.0327(3) 0.0285(9) Uani 1 1 d . . .
C14 C 0.5655(3) 0.1206(3) -0.0578(4) 0.0325(9) Uani 1 1 d . . .
C11 C 0.3340(3) 0.1141(3) -0.0662(3) 0.0280(9) Uani 1 1 d . . .
C13 C 0.5114(3) 0.1219(3) 0.0328(3) 0.0274(8) Uani 1 1 d . . .
C18 C 0.4751(3) 0.1341(3) 0.5227(4) 0.0416(11) Uani 1 1 d . . .
H18 H 0.4308 0.1438 0.5664 0.050 Uiso 1 1 calc R . .
C17 C 0.4494(3) 0.1383(3) 0.4020(4) 0.0367(10) Uani 1 1 d . . .
H17 H 0.3872 0.1497 0.3628 0.044 Uiso 1 1 calc R . .
C16 C 0.5185(3) 0.1251(3) 0.3410(3) 0.0331(9) Uani 1 1 d . . .
C15 C 0.4935(3) 0.1268(3) 0.2129(3) 0.0308(9) Uani 1 1 d . . .
N4 N 0.4077(2) 0.1248(3) 0.1459(3) 0.0320(8) Uani 1 1 d . . .
N5 N 0.5584(2) 0.1260(2) 0.1465(3) 0.0321(8) Uani 1 1 d . . .
H5 H 0.6184 0.1278 0.1724 0.039 Uiso 1 1 calc R . .
O1 O -0.17670(16) -0.30889(18) 0.21484(19) 0.0214(5) Uani 1 1 d . . .
C3 C -0.0030(2) -0.1043(3) 0.2571(3) 0.0205(7) Uani 1 1 d . . .
O2 O -0.10903(17) -0.25578(18) 0.07610(18) 0.0242(5) Uani 1 1 d . . .
O3 O -0.06528(17) -0.04028(19) 0.0673(2) 0.0273(6) Uani 1 1 d . . .
N1 N -0.0243(2) -0.2311(2) 0.3786(2) 0.0220(6) Uani 1 1 d . . .
O2W O 0.24386(19) 0.3047(2) 0.1206(2) 0.0376(7) Uani 1 1 d . . .
H2WA H 0.2852 0.3413 0.1001 0.045 Uiso 1 1 d R . .
H2WB H 0.2463 0.3178 0.1918 0.045 Uiso 1 1 d R . .
O4 O 0.05870(17) 0.03679(19) 0.1809(2) 0.0264(6) Uani 1 1 d . . .
C4 C -0.0036(2) -0.0307(3) 0.1601(3) 0.0199(7) Uani 1 1 d . . .
N6 N 0.6349(3) 0.1017(3) 0.5196(3) 0.0477(10) Uani 1 1 d . . .
C19 C 0.5681(4) 0.1152(3) 0.5765(4) 0.0450(11) Uani 1 1 d . . .
H19 H 0.5848 0.1118 0.6575 0.054 Uiso 1 1 calc R . .
C20 C 0.6091(3) 0.1068(4) 0.4029(4) 0.0423(11) Uani 1 1 d . . .
H20 H 0.6551 0.0974 0.3615 0.051 Uiso 1 1 calc R . .
O3W O 0.21212(18) 0.0365(2) 0.4486(2) 0.0322(6) Uani 1 1 d . . .
H3WA H 0.2581 -0.0036 0.4483 0.048 Uiso 1 1 d R . .
H3WB H 0.2040 0.0767 0.3900 0.048 Uiso 1 1 d R . .
O1W O 0.24609(18) -0.0013(2) 0.1731(2) 0.0416(7) Uani 1 1 d . . .
H1WA H 0.3011 -0.0218 0.1729 0.050 Uiso 1 1 d R . .
H1WB H 0.2169 -0.0514 0.1944 0.050 Uiso 1 1 d R . .
N2 N 0.0546(2) -0.0893(2) 0.3656(2) 0.0213(6) Uani 1 1 d . . .
H2 H 0.0930 -0.0389 0.3858 0.026 Uiso 1 1 calc R . .
C1 C -0.1172(2) -0.2551(3) 0.1793(3) 0.0201(7) Uani 1 1 d . . .
C2 C -0.0511(2) -0.1931(3) 0.2663(3) 0.0191(7) Uani 1 1 d . . .
C6 C 0.0970(2) -0.1812(3) 0.5554(3) 0.0249(8) Uani 1 1 d . . .
C5 C 0.0411(2) -0.1668(3) 0.4353(3) 0.0217(8) Uani 1 1 d . . .
N3 N 0.1793(2) -0.3008(3) 0.6983(3) 0.0369(8) Uani 1 1 d . . .
C7 C 0.1219(3) -0.1012(3) 0.6346(3) 0.0328(9) Uani 1 1 d . . .
H7A H 0.1046 -0.0339 0.6132 0.039 Uiso 1 1 calc R . .
C9 C 0.1998(3) -0.2242(4) 0.7737(3) 0.0381(10) Uani 1 1 d . . .
H9 H 0.2338 -0.2387 0.8491 0.046 Uiso 1 1 calc R . .
C10 C 0.1281(3) -0.2783(3) 0.5918(3) 0.0321(9) Uani 1 1 d . . .
H10 H 0.1123 -0.3318 0.5385 0.038 Uiso 1 1 calc R . .
C8 C 0.1734(3) -0.1241(3) 0.7463(3) 0.0359(10) Uani 1 1 d . . .
H8 H 0.1897 -0.0725 0.8020 0.043 Uiso 1 1 calc R . .
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'
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'
Sm Sm -0.1638 3.4418 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O3 Sm1 O2 76.08(8) 3 3
O3 Sm1 O5 74.91(9) 3 .
O2 Sm1 O5 72.42(9) 3 .
O3 Sm1 O1 145.13(8) 3 2
O2 Sm1 O1 125.20(8) 3 2
O5 Sm1 O1 134.40(9) . 2
O3 Sm1 O1W 92.31(9) 3 .
O2 Sm1 O1W 149.05(9) 3 .
O5 Sm1 O1W 76.89(9) . .
O1 Sm1 O1W 80.11(9) 2 .
O3 Sm1 O4 76.50(8) 3 .
O2 Sm1 O4 131.34(8) 3 .
O5 Sm1 O4 135.40(9) . .
O1 Sm1 O4 68.84(8) 2 .
O1W Sm1 O4 70.82(9) . .
O3 Sm1 O2W 142.97(8) 3 .
O2 Sm1 O2W 69.27(8) 3 .
O5 Sm1 O2W 82.43(9) . .
O1 Sm1 O2W 69.78(8) 2 .
O1W Sm1 O2W 110.78(10) . .
O4 Sm1 O2W 137.54(8) . .
O3 Sm1 N1 101.84(9) 3 2
O2 Sm1 N1 71.24(8) 3 2
O5 Sm1 N1 143.15(9) . 2
O1 Sm1 N1 66.72(8) 2 2
O1W Sm1 N1 139.70(9) . 2
O4 Sm1 N1 76.11(9) . 2
O2W Sm1 N1 79.34(9) . 2
C14 O7 H7 109.5 . .
C11 O5 Sm1 150.6(3) . .
C13 C12 N4 109.6(3) . .
C13 C12 C11 129.7(3) . .
N4 C12 C11 120.7(3) . .
O8 C14 O7 122.8(4) . .
O8 C14 C13 120.1(4) . .
O7 C14 C13 117.1(3) . .
O5 C11 O6 124.2(4) . .
O5 C11 C12 118.8(3) . .
O6 C11 C12 117.0(3) . .
N5 C13 C12 105.8(3) . .
N5 C13 C14 118.9(3) . .
C12 C13 C14 135.3(4) . .
C19 C18 C17 118.4(4) . .
C19 C18 H18 120.8 . .
C17 C18 H18 120.8 . .
C16 C17 C18 118.5(4) . .
C16 C17 H17 120.8 . .
C18 C17 H17 120.8 . .
C20 C16 C17 118.5(4) . .
C20 C16 C15 121.5(4) . .
C17 C16 C15 120.0(4) . .
N4 C15 N5 110.5(3) . .
N4 C15 C16 125.9(4) . .
N5 C15 C16 123.6(4) . .
C15 N4 C12 106.2(3) . .
C13 N5 C15 108.0(3) . .
C13 N5 H5 126.0 . .
C15 N5 H5 126.0 . .
C1 O1 Sm1 121.5(2) . 2_545
N2 C3 C2 105.0(3) . .
N2 C3 C4 121.0(3) . .
C2 C3 C4 133.9(3) . .
C1 O2 Sm1 134.5(2) . 3
C4 O3 Sm1 150.5(2) . 3
C5 N1 C2 105.3(3) . .
C5 N1 Sm1 140.2(2) . 2_545
C2 N1 Sm1 110.0(2) . 2_545
Sm1 O2W H2WA 144.6 . .
Sm1 O2W H2WB 104.1 . .
H2WA O2W H2WB 107.7 . .
C4 O4 Sm1 140.9(2) . .
O4 C4 O3 125.8(3) . .
O4 C4 C3 115.6(3) . .
O3 C4 C3 118.7(3) . .
C19 N6 C20 117.0(4) . .
N6 C19 C18 123.9(4) . .
N6 C19 H19 118.1 . .
C18 C19 H19 118.1 . .
N6 C20 C16 123.7(4) . .
N6 C20 H20 118.2 . .
C16 C20 H20 118.2 . .
H3WA O3W H3WB 109.2 . .
Sm1 O1W H1WA 132.8 . .
Sm1 O1W H1WB 117.1 . .
H1WA O1W H1WB 107.7 . .
C5 N2 C3 108.5(3) . .
C5 N2 H2 125.8 . .
C3 N2 H2 125.8 . .
O2 C1 O1 123.5(3) . .
O2 C1 C2 118.8(3) . .
O1 C1 C2 117.5(3) . .
C3 C2 N1 110.1(3) . .
C3 C2 C1 132.2(3) . .
N1 C2 C1 117.5(3) . .
C10 C6 C7 117.6(3) . .
C10 C6 C5 119.0(3) . .
C7 C6 C5 123.3(3) . .
N1 C5 N2 111.0(3) . .
N1 C5 C6 125.1(3) . .
N2 C5 C6 123.8(3) . .
C9 N3 C10 117.1(4) . .
C8 C7 C6 118.4(4) . .
C8 C7 H7A 120.8 . .
C6 C7 H7A 120.8 . .
N3 C9 C8 123.4(4) . .
N3 C9 H9 118.3 . .
C8 C9 H9 118.3 . .
N3 C10 C6 124.5(4) . .
N3 C10 H10 117.8 . .
C6 C10 H10 117.8 . .
C9 C8 C7 119.1(4) . .
C9 C8 H8 120.5 . .
C7 C8 H8 120.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sm1 O3 2.339(2) 3
Sm1 O2 2.343(2) 3
Sm1 O5 2.411(3) .
Sm1 O1 2.419(2) 2
Sm1 O1W 2.421(3) .
Sm1 O4 2.434(2) .
Sm1 O2W 2.477(3) .
Sm1 N1 2.616(3) 2
O7 C14 1.301(5) .
O7 H7 0.8200 .
O5 C11 1.232(4) .
O8 C14 1.213(5) .
O6 C11 1.277(4) .
C12 C13 1.376(5) .
C12 N4 1.378(5) .
C12 C11 1.480(5) .
C14 C13 1.476(5) .
C13 N5 1.357(5) .
C18 C19 1.381(6) .
C18 C17 1.386(6) .
C18 H18 0.9300 .
C17 C16 1.386(6) .
C17 H17 0.9300 .
C16 C20 1.376(6) .
C16 C15 1.470(5) .
C15 N4 1.316(5) .
C15 N5 1.370(5) .
N5 H5 0.8600 .
O1 C1 1.265(4) .
O1 Sm1 2.419(2) 2_545
C3 N2 1.370(4) .
C3 C2 1.372(5) .
C3 C4 1.492(5) .
O2 C1 1.253(4) .
O2 Sm1 2.343(2) 3
O3 C4 1.250(4) .
O3 Sm1 2.339(2) 3
N1 C5 1.327(4) .
N1 C2 1.382(4) .
N1 Sm1 2.616(3) 2_545
O2W H2WA 0.8500 .
O2W H2WB 0.8500 .
O4 C4 1.248(4) .
N6 C19 1.325(6) .
N6 C20 1.340(5) .
C19 H19 0.9300 .
C20 H20 0.9300 .
O3W H3WA 0.8533 .
O3W H3WB 0.8533 .
O1W H1WA 0.8500 .
O1W H1WB 0.8500 .
N2 C5 1.346(4) .
N2 H2 0.8600 .
C1 C2 1.473(5) .
C6 C10 1.377(5) .
C6 C7 1.390(5) .
C6 C5 1.471(5) .
N3 C9 1.324(5) .
N3 C10 1.335(5) .
C7 C8 1.387(5) .
C7 H7A 0.9300 .
C9 C8 1.376(6) .
C9 H9 0.9300 .
C10 H10 0.9300 .
C8 H8 0.9300 .
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
O3 Sm1 O5 C11 -167.7(5) 3 . . .
O2 Sm1 O5 C11 112.4(5) 3 . . .
O1 Sm1 O5 C11 -10.0(6) 2 . . .
O1W Sm1 O5 C11 -71.7(5) . . . .
O4 Sm1 O5 C11 -115.9(5) . . . .
O2W Sm1 O5 C11 41.8(5) . . . .
N1 Sm1 O5 C11 102.6(5) 2 . . .
Sm1 O5 C11 O6 -160.8(3) . . . .
Sm1 O5 C11 C12 20.1(8) . . . .
C13 C12 C11 O5 177.5(4) . . . .
N4 C12 C11 O5 0.2(6) . . . .
C13 C12 C11 O6 -1.7(6) . . . .
N4 C12 C11 O6 -179.0(3) . . . .
N4 C12 C13 N5 -0.2(4) . . . .
C11 C12 C13 N5 -177.7(4) . . . .
N4 C12 C13 C14 -179.2(4) . . . .
C11 C12 C13 C14 3.3(8) . . . .
O8 C14 C13 N5 1.3(6) . . . .
O7 C14 C13 N5 -179.5(4) . . . .
O8 C14 C13 C12 -179.9(4) . . . .
O7 C14 C13 C12 -0.7(7) . . . .
C19 C18 C17 C16 -1.1(6) . . . .
C18 C17 C16 C20 1.0(6) . . . .
C18 C17 C16 C15 178.7(4) . . . .
C20 C16 C15 N4 166.8(4) . . . .
C17 C16 C15 N4 -10.8(6) . . . .
C20 C16 C15 N5 -10.1(6) . . . .
C17 C16 C15 N5 172.3(4) . . . .
N5 C15 N4 C12 0.7(4) . . . .
C16 C15 N4 C12 -176.5(4) . . . .
C13 C12 N4 C15 -0.3(4) . . . .
C11 C12 N4 C15 177.5(3) . . . .
C12 C13 N5 C15 0.6(4) . . . .
C14 C13 N5 C15 179.8(3) . . . .
N4 C15 N5 C13 -0.8(4) . . . .
C16 C15 N5 C13 176.4(4) . . . .
O3 Sm1 O4 C4 -2.9(4) 3 . . .
O2 Sm1 O4 C4 54.3(4) 3 . . .
O5 Sm1 O4 C4 -54.3(4) . . . .
O1 Sm1 O4 C4 173.2(4) 2 . . .
O1W Sm1 O4 C4 -100.2(4) . . . .
O2W Sm1 O4 C4 159.6(3) . . . .
N1 Sm1 O4 C4 103.1(4) 2 . . .
Sm1 O4 C4 O3 -29.8(6) . . . .
Sm1 O4 C4 C3 150.9(3) . . . .
Sm1 O3 C4 O4 135.5(4) 3 . . .
Sm1 O3 C4 C3 -45.3(6) 3 . . .
N2 C3 C4 O4 8.1(5) . . . .
C2 C3 C4 O4 -172.1(4) . . . .
N2 C3 C4 O3 -171.2(3) . . . .
C2 C3 C4 O3 8.6(6) . . . .
C20 N6 C19 C18 -0.1(7) . . . .
C17 C18 C19 N6 0.6(7) . . . .
C19 N6 C20 C16 0.0(7) . . . .
C17 C16 C20 N6 -0.5(7) . . . .
C15 C16 C20 N6 -178.1(4) . . . .
C2 C3 N2 C5 0.3(4) . . . .
C4 C3 N2 C5 -179.8(3) . . . .
Sm1 O2 C1 O1 104.3(4) 3 . . .
Sm1 O2 C1 C2 -79.3(4) 3 . . .
Sm1 O1 C1 O2 155.7(2) 2_545 . . .
Sm1 O1 C1 C2 -20.8(4) 2_545 . . .
N2 C3 C2 N1 0.7(4) . . . .
C4 C3 C2 N1 -179.1(3) . . . .
N2 C3 C2 C1 -174.1(3) . . . .
C4 C3 C2 C1 6.0(7) . . . .
C5 N1 C2 C3 -1.5(4) . . . .
Sm1 N1 C2 C3 159.9(2) 2_545 . . .
C5 N1 C2 C1 174.2(3) . . . .
Sm1 N1 C2 C1 -24.4(4) 2_545 . . .
O2 C1 C2 C3 29.5(6) . . . .
O1 C1 C2 C3 -153.9(4) . . . .
O2 C1 C2 N1 -145.1(3) . . . .
O1 C1 C2 N1 31.6(5) . . . .
C2 N1 C5 N2 1.7(4) . . . .
Sm1 N1 C5 N2 -150.3(3) 2_545 . . .
C2 N1 C5 C6 -173.9(3) . . . .
Sm1 N1 C5 C6 34.0(6) 2_545 . . .
C3 N2 C5 N1 -1.3(4) . . . .
C3 N2 C5 C6 174.4(3) . . . .
C10 C6 C5 N1 39.1(5) . . . .
C7 C6 C5 N1 -142.0(4) . . . .
C10 C6 C5 N2 -136.0(4) . . . .
C7 C6 C5 N2 42.9(5) . . . .
C10 C6 C7 C8 -2.4(5) . . . .
C5 C6 C7 C8 178.8(4) . . . .
C10 N3 C9 C8 -1.9(6) . . . .
C9 N3 C10 C6 1.1(6) . . . .
C7 C6 C10 N3 1.0(6) . . . .
C5 C6 C10 N3 179.9(3) . . . .
N3 C9 C8 C7 0.5(6) . . . .
C6 C7 C8 C9 1.7(6) . . . .
