#------------------------------------------------------------------------------
#$Date: 2021-12-14 12:04:35 +0200 (Tue, 14 Dec 2021) $
#$Revision: 271400 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/57/1565747.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_1565747
loop_
_publ_author_name
'Yakubu, Abdallah'
'Suzuki, Takayoshi'
'Kita, Masakazu'
_publ_section_title
;
 Dinuclear lanthanoid(III) dithiocarbamato complexes bridged by
 (E)-N-benzylidenepicolinohydrazonate: Syntheses, crystal structures and
 spectroscopic properties
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119124
_journal_paper_doi               10.1016/j.ica.2019.119124
_journal_volume                  498
_journal_year                    2019
_chemical_formula_moiety         'C38 H44 N10 O2 S8 Sm2'
_chemical_formula_sum            'C38 H44 N10 O2 S8 Sm2'
_chemical_formula_weight         1230.01
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                112.088(4)
_cell_angle_beta                 100.897(4)
_cell_angle_gamma                92.447(5)
_cell_formula_units_Z            1
_cell_length_a                   9.6034(13)
_cell_length_b                   11.6343(15)
_cell_length_c                   11.9327(18)
_cell_measurement_reflns_used    6841
_cell_measurement_temperature    188(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      3.06
_cell_volume                     1203.6(3)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.3'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      188(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0820
_diffrn_reflns_av_unetI/netI     0.1097
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11945
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.481
_diffrn_reflns_theta_min         3.067
_exptl_absorpt_coefficient_mu    2.807
_exptl_absorpt_correction_T_max  0.755
_exptl_absorpt_correction_T_min  0.558
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.697
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             610
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         2.583
_refine_diff_density_min         -3.949
_refine_diff_density_rms         0.252
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         5447
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.1694
_refine_ls_R_factor_gt           0.0795
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1009P)²+11.8399P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1836
_refine_ls_wR_factor_ref         0.2726
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2730
_reflns_number_total             5447
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            4a_Sm_Me2dtc_bphz.cif
_cod_data_source_block           '[Sm2(Me2dtc)4(bphz)2]'
_cod_database_code               1565747
_shelx_shelxl_version_number     2014/7
_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   0.604
_shelx_estimated_absorpt_t_max   0.767
loop_
_space_group_symop_operation_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 0.54490(8) 0.86002(7) 0.35711(7) 0.0581(3) Uani 1 1 d . . . . .
S1 S 0.6853(5) 0.6411(4) 0.3178(5) 0.0827(13) Uani 1 1 d . . . . .
S2 S 0.5760(5) 0.7591(4) 0.5441(4) 0.0732(11) Uani 1 1 d . . . . .
S3 S 0.3867(5) 0.9688(5) 0.1986(4) 0.0801(12) Uani 1 1 d . . . . .
S4 S 0.5405(5) 0.7511(5) 0.0969(4) 0.0798(13) Uani 1 1 d . . . . .
O1 O 0.3688(9) 0.9394(9) 0.4762(8) 0.058(2) Uani 1 1 d . . . . .
N1 N 0.2067(13) 1.0329(12) 0.6370(11) 0.063(3) Uani 1 1 d . . . . .
N2 N 0.2110(12) 0.7563(11) 0.3693(11) 0.061(3) Uani 1 1 d . . . . .
N3 N 0.3091(13) 0.7221(12) 0.2936(11) 0.063(3) Uani 1 1 d . . . . .
N4 N 0.7112(19) 0.5600(15) 0.4996(15) 0.098(5) Uani 1 1 d . . . . .
N5 N 0.3870(19) 0.8564(16) -0.0419(14) 0.099(5) Uani 1 1 d . . . . .
C1 C 0.1253(18) 1.0835(17) 0.7157(14) 0.072(4) Uani 1 1 d . . . . .
H1 H 0.1555 1.1668 0.7745 0.086 Uiso 1 1 calc R U . . .
C2 C 0.0008(16) 1.0247(16) 0.7186(13) 0.067(4) Uani 1 1 d . . . . .
H2 H -0.0544 1.0653 0.7769 0.080 Uiso 1 1 calc R U . . .
C3 C -0.0413(17) 0.9033(18) 0.6328(16) 0.078(5) Uani 1 1 d . . . . .
H3 H -0.1251 0.8577 0.6338 0.093 Uiso 1 1 calc R U . . .
C4 C 0.0387(15) 0.8473(16) 0.5447(15) 0.066(4) Uani 1 1 d . . . . .
H4 H 0.0089 0.7650 0.4836 0.080 Uiso 1 1 calc R U . . .
C5 C 0.1646(16) 0.9166(15) 0.5492(14) 0.062(4) Uani 1 1 d . . . . .
C6 C 0.2532(12) 0.8677(14) 0.4609(13) 0.052(3) Uani 1 1 d . . . . .
C7 C 0.2792(17) 0.6157(14) 0.2000(14) 0.065(4) Uani 1 1 d . . . . .
H7 H 0.3506 0.5942 0.1529 0.079 Uiso 1 1 calc R U . . .
C8 C 0.1516(17) 0.5231(14) 0.1553(13) 0.063(4) Uani 1 1 d . . . . .
C9 C 0.0213(16) 0.5376(15) 0.1785(16) 0.071(4) Uani 1 1 d . . . . .
H9 H 0.0020 0.6167 0.2316 0.085 Uiso 1 1 calc R U . . .
C10 C -0.0857(19) 0.4368(18) 0.1248(17) 0.085(5) Uani 1 1 d . . . . .
H10 H -0.1791 0.4492 0.1389 0.102 Uiso 1 1 calc R U . . .
C11 C -0.060(2) 0.3178(19) 0.0509(18) 0.097(6) Uani 1 1 d . . . . .
H11 H -0.1349 0.2499 0.0143 0.116 Uiso 1 1 calc R U . . .
C12 C 0.077(2) 0.3012(18) 0.0320(17) 0.095(6) Uani 1 1 d . . . . .
H12 H 0.0990 0.2204 -0.0139 0.114 Uiso 1 1 calc R U . . .
C13 C 0.181(2) 0.4041(19) 0.0812(16) 0.090(6) Uani 1 1 d . . . . .
H13 H 0.2739 0.3942 0.0646 0.108 Uiso 1 1 calc R U . . .
C14 C 0.6640(19) 0.6439(16) 0.4575(16) 0.078(5) Uani 1 1 d . . . . .
C15 C 0.693(3) 0.560(2) 0.615(2) 0.134(10) Uani 1 1 d . . . . .
H15A H 0.7359 0.4894 0.6280 0.160 Uiso 1 1 calc R U . . .
H15B H 0.7397 0.6383 0.6820 0.160 Uiso 1 1 calc R U . . .
H15C H 0.5908 0.5505 0.6137 0.160 Uiso 1 1 calc R U . . .
C16 C 0.788(3) 0.462(2) 0.432(2) 0.137(10) Uani 1 1 d . . . . .
H16A H 0.8139 0.4100 0.4791 0.164 Uiso 1 1 calc R U . . .
H16B H 0.7280 0.4111 0.3509 0.164 Uiso 1 1 calc R U . . .
H16C H 0.8755 0.5003 0.4218 0.164 Uiso 1 1 calc R U . . .
C17 C 0.4334(18) 0.8595(18) 0.0734(13) 0.077(5) Uani 1 1 d . . . . .
C18 C 0.430(3) 0.767(2) -0.1456(19) 0.136(10) Uani 1 1 d . . . . .
H18A H 0.3867 0.7779 -0.2215 0.164 Uiso 1 1 calc R U . . .
H18B H 0.5345 0.7787 -0.1326 0.164 Uiso 1 1 calc R U . . .
H18C H 0.3989 0.6821 -0.1538 0.164 Uiso 1 1 calc R U . . .
C19 C 0.292(2) 0.942(2) -0.068(2) 0.128(10) Uani 1 1 d . . . . .
H19A H 0.2718 0.9241 -0.1573 0.154 Uiso 1 1 calc R U . . .
H19B H 0.2025 0.9323 -0.0430 0.154 Uiso 1 1 calc R U . . .
H19C H 0.3384 1.0286 -0.0220 0.154 Uiso 1 1 calc R U . . .
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'
S S 0.1246 0.1234 '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
O1 Sm1 O1 67.8(3) . 2_676
O1 Sm1 N3 63.4(3) . .
O1 Sm1 N3 131.1(3) 2_676 .
O1 Sm1 N1 130.5(3) . 2_676
O1 Sm1 N1 63.3(3) 2_676 2_676
N3 Sm1 N1 164.9(4) . 2_676
O1 Sm1 S1 131.2(3) . .
O1 Sm1 S1 124.7(3) 2_676 .
N3 Sm1 S1 88.3(3) . .
N1 Sm1 S1 84.8(3) 2_676 .
O1 Sm1 S2 73.4(3) . .
O1 Sm1 S2 86.6(2) 2_676 .
N3 Sm1 S2 78.6(3) . .
N1 Sm1 S2 109.6(3) 2_676 .
S1 Sm1 S2 62.04(14) . .
O1 Sm1 S4 134.4(2) . .
O1 Sm1 S4 135.6(2) 2_676 .
N3 Sm1 S4 83.8(3) . .
N1 Sm1 S4 81.4(3) 2_676 .
S1 Sm1 S4 73.80(15) . .
S2 Sm1 S4 132.53(14) . .
O1 Sm1 S3 81.9(2) . .
O1 Sm1 S3 93.1(3) 2_676 .
N3 Sm1 S3 81.7(3) . .
N1 Sm1 S3 93.8(3) 2_676 .
S1 Sm1 S3 135.20(15) . .
S2 Sm1 S3 153.39(14) . .
S4 Sm1 S3 61.79(15) . .
O1 Sm1 Sm1 33.9(2) . 2_676
O1 Sm1 Sm1 33.9(2) 2_676 2_676
N3 Sm1 Sm1 97.3(3) . 2_676
N1 Sm1 Sm1 96.9(3) 2_676 2_676
S1 Sm1 Sm1 137.70(11) . 2_676
S2 Sm1 Sm1 77.96(10) . 2_676
S4 Sm1 Sm1 148.41(11) . 2_676
S3 Sm1 Sm1 87.01(10) . 2_676
C14 S1 Sm1 89.9(6) . .
C14 S2 Sm1 89.4(6) . .
C17 S3 Sm1 89.6(6) . .
C17 S4 Sm1 89.9(5) . .
C6 O1 Sm1 120.3(8) . .
C6 O1 Sm1 126.4(8) . 2_676
Sm1 O1 Sm1 112.2(3) . 2_676
C1 N1 C5 119.4(14) . .
C1 N1 Sm1 124.4(11) . 2_676
C5 N1 Sm1 116.2(10) . 2_676
C6 N2 N3 111.8(11) . .
C7 N3 N2 117.7(12) . .
C7 N3 Sm1 123.4(10) . .
N2 N3 Sm1 118.7(8) . .
C14 N4 C15 123(2) . .
C14 N4 C16 122(2) . .
C15 N4 C16 115.0(19) . .
C17 N5 C18 120(2) . .
C17 N5 C19 123(2) . .
C18 N5 C19 116.6(18) . .
N1 C1 C2 124.6(17) . .
N1 C1 H1 117.7 . .
C2 C1 H1 117.7 . .
C1 C2 C3 117.0(15) . .
C1 C2 H2 121.5 . .
C3 C2 H2 121.5 . .
C2 C3 C4 120.5(15) . .
C2 C3 H3 119.8 . .
C4 C3 H3 119.8 . .
C3 C4 C5 117.8(16) . .
C3 C4 H4 121.1 . .
C5 C4 H4 121.1 . .
N1 C5 C4 120.6(14) . .
N1 C5 C6 117.4(13) . .
C4 C5 C6 122.0(14) . .
O1 C6 N2 124.6(12) . .
O1 C6 C5 116.4(13) . .
N2 C6 C5 119.0(12) . .
N3 C7 C8 129.8(14) . .
N3 C7 H7 115.1 . .
C8 C7 H7 115.1 . .
C9 C8 C13 119.7(14) . .
C9 C8 C7 129.2(14) . .
C13 C8 C7 111.0(14) . .
C8 C9 C10 119.8(16) . .
C8 C9 H9 120.1 . .
C10 C9 H9 120.1 . .
C9 C10 C11 121.9(17) . .
C9 C10 H10 119.0 . .
C11 C10 H10 119.0 . .
C12 C11 C10 118.3(17) . .
C12 C11 H11 120.8 . .
C10 C11 H11 120.8 . .
C11 C12 C13 119.2(19) . .
C11 C12 H12 120.4 . .
C13 C12 H12 120.4 . .
C12 C13 C8 120.9(18) . .
C12 C13 H13 119.5 . .
C8 C13 H13 119.5 . .
N4 C14 S1 121.9(16) . .
N4 C14 S2 119.5(15) . .
S1 C14 S2 118.6(9) . .
N4 C15 H15A 109.5 . .
N4 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
N4 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
N4 C16 H16A 109.5 . .
N4 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
N4 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
N5 C17 S3 121.0(16) . .
N5 C17 S4 120.3(15) . .
S3 C17 S4 118.7(9) . .
N5 C18 H18A 109.5 . .
N5 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
N5 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
N5 C19 H19A 109.5 . .
N5 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
N5 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sm1 O1 2.405(9) .
Sm1 O1 2.410(9) 2_676
Sm1 N3 2.530(12) .
Sm1 N1 2.620(12) 2_676
Sm1 S1 2.856(5) .
Sm1 S2 2.863(4) .
Sm1 S4 2.870(4) .
Sm1 S3 2.893(5) .
Sm1 Sm1 3.9974(16) 2_676
S1 C14 1.706(18) .
S2 C14 1.72(2) .
S3 C17 1.709(17) .
S4 C17 1.73(2) .
O1 C6 1.300(14) .
O1 Sm1 2.410(9) 2_676
N1 C1 1.319(18) .
N1 C5 1.349(19) .
N1 Sm1 2.620(12) 2_676
N2 C6 1.327(18) .
N2 N3 1.395(17) .
N3 C7 1.292(18) .
N4 C14 1.32(2) .
N4 C15 1.42(3) .
N4 C16 1.45(3) .
N5 C17 1.35(2) .
N5 C18 1.43(3) .
N5 C19 1.46(3) .
C1 C2 1.37(2) .
C1 H1 0.9500 .
C2 C3 1.38(2) .
C2 H2 0.9500 .
C3 C4 1.40(2) .
C3 H3 0.9500 .
C4 C5 1.40(2) .
C4 H4 0.9500 .
C5 C6 1.44(2) .
C7 C8 1.47(2) .
C7 H7 0.9500 .
C8 C9 1.34(2) .
C8 C13 1.41(2) .
C9 C10 1.39(2) .
C9 H9 0.9500 .
C10 C11 1.40(3) .
C10 H10 0.9500 .
C11 C12 1.39(3) .
C11 H11 0.9500 .
C12 C13 1.39(2) .
C12 H12 0.9500 .
C13 H13 0.9500 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
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
C6 N2 N3 C7 -179.3(14) . . . .
C6 N2 N3 Sm1 6.4(15) . . . .
C5 N1 C1 C2 2(2) . . . .
Sm1 N1 C1 C2 -175.1(12) 2_676 . . .
N1 C1 C2 C3 0(3) . . . .
C1 C2 C3 C4 -3(2) . . . .
C2 C3 C4 C5 2(2) . . . .
C1 N1 C5 C4 -3(2) . . . .
Sm1 N1 C5 C4 174.8(11) 2_676 . . .
C1 N1 C5 C6 176.7(14) . . . .
Sm1 N1 C5 C6 -5.5(17) 2_676 . . .
C3 C4 C5 N1 1(2) . . . .
C3 C4 C5 C6 -179.0(14) . . . .
Sm1 O1 C6 N2 -11.2(18) . . . .
Sm1 O1 C6 N2 -178.4(10) 2_676 . . .
Sm1 O1 C6 C5 170.7(9) . . . .
Sm1 O1 C6 C5 3.5(17) 2_676 . . .
N3 N2 C6 O1 3(2) . . . .
N3 N2 C6 C5 -179.2(12) . . . .
N1 C5 C6 O1 2(2) . . . .
C4 C5 C6 O1 -178.5(13) . . . .
N1 C5 C6 N2 -176.4(13) . . . .
C4 C5 C6 N2 3(2) . . . .
N2 N3 C7 C8 3(3) . . . .
Sm1 N3 C7 C8 176.7(13) . . . .
N3 C7 C8 C9 19(3) . . . .
N3 C7 C8 C13 -158.7(17) . . . .
C13 C8 C9 C10 -3(3) . . . .
C7 C8 C9 C10 179.2(17) . . . .
C8 C9 C10 C11 3(3) . . . .
C9 C10 C11 C12 0(3) . . . .
C10 C11 C12 C13 -4(3) . . . .
C11 C12 C13 C8 4(3) . . . .
C9 C8 C13 C12 0(3) . . . .
C7 C8 C13 C12 178.0(17) . . . .
C15 N4 C14 S1 -179.1(17) . . . .
C16 N4 C14 S1 2(3) . . . .
C15 N4 C14 S2 0(3) . . . .
C16 N4 C14 S2 -178.7(17) . . . .
Sm1 S1 C14 N4 -179.5(16) . . . .
Sm1 S1 C14 S2 1.4(10) . . . .
Sm1 S2 C14 N4 179.5(15) . . . .
Sm1 S2 C14 S1 -1.4(10) . . . .
C18 N5 C17 S3 178.2(15) . . . .
C19 N5 C17 S3 -2(2) . . . .
C18 N5 C17 S4 -2(2) . . . .
C19 N5 C17 S4 177.7(14) . . . .
Sm1 S3 C17 N5 178.6(14) . . . .
Sm1 S3 C17 S4 -0.7(9) . . . .
Sm1 S4 C17 N5 -178.6(13) . . . .
Sm1 S4 C17 S3 0.7(9) . . . .
