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#$Date: 2021-04-15 10:14:00 +0300 (Thu, 15 Apr 2021) $
#$Revision: 264185 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/17/1561789.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_1561789
loop_
_publ_author_name
'Tang, Chunying'
'Lu, Jialin'
'Han, Jingyu'
'Liu, Yun'
'Shen, Yali'
'Jia, Dingxian'
_publ_section_title
;
 Complexations of Ln(III) with SnS4H and Sn2S6: Solvothermal syntheses and
 characterizations of lanthanide coordination polymers with thiostannate
 and polyamine mixed ligands
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              118
_journal_page_last               125
_journal_paper_doi               10.1016/j.jssc.2015.06.008
_journal_volume                  230
_journal_year                    2015
_chemical_formula_moiety         'C16 H50 N10 O3 S6 Sm2 Sn2'
_chemical_formula_sum            'C16 H50 N10 O3 S6 Sm2 Sn2'
_chemical_formula_weight         1161.10
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 124.675(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.487(2)
_cell_length_b                   12.8199(8)
_cell_length_c                   17.7162(16)
_cell_measurement_reflns_used    8221
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      3.2
_cell_volume                     4013.4(6)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0251
_diffrn_reflns_av_sigmaI/netI    0.0315
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9475
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.18
_exptl_absorpt_coefficient_mu    4.457
_exptl_absorpt_correction_T_max  0.6642
_exptl_absorpt_correction_T_min  0.4693
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.922
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2240
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.966
_refine_diff_density_min         -0.896
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     177
_refine_ls_number_reflns         3648
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0313
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0394P)²+2.0298P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0729
_refine_ls_wR_factor_ref         0.0759
_reflns_number_gt                3224
_reflns_number_total             3648
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2015-230-118.cif
_cod_data_source_block           complex_2b
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1561789
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
Sn1 Sn 0.078401(18) 0.46085(3) 0.50946(2) 0.03183(11) Uani 1 1 d . . .
S1 S 0.06778(7) 0.34920(11) 0.39734(9) 0.0377(3) Uani 1 1 d . . .
S2 S 0.20131(8) 0.50950(12) 0.62648(10) 0.0425(3) Uani 1 1 d . . .
S3 S -0.00451(8) 0.61230(11) 0.43764(9) 0.0396(3) Uani 1 1 d . . .
Sm1 Sm 0.203360(14) 0.344906(19) 0.401621(17) 0.02704(10) Uani 1 1 d . . .
O1 O 0.23935(19) 0.1760(3) 0.4414(2) 0.0306(8) Uani 1 1 d . . .
H1 H 0.2322 0.1227 0.4007 0.037 Uiso 1 1 calc R . .
N1 N 0.1032(2) 0.2428(4) 0.2534(3) 0.0391(11) Uani 1 1 d . . .
H1A H 0.1024 0.1755 0.2690 0.047 Uiso 1 1 calc R . .
H1B H 0.0568 0.2707 0.2307 0.047 Uiso 1 1 calc R . .
N2 N 0.2413(3) 0.3184(4) 0.2874(3) 0.0392(11) Uani 1 1 d . . .
H2 H 0.2276 0.3787 0.2534 0.047 Uiso 1 1 calc R . .
N3 N 0.3452(3) 0.3858(4) 0.4713(3) 0.0456(12) Uani 1 1 d . . .
H3 H 0.3716 0.3288 0.5069 0.055 Uiso 1 1 calc R . .
N4 N 0.2423(3) 0.5377(3) 0.4637(3) 0.0441(12) Uani 1 1 d . . .
H4 H 0.2428 0.5401 0.5160 0.053 Uiso 1 1 calc R . .
N5 N 0.1233(3) 0.4886(4) 0.2786(3) 0.0460(12) Uani 1 1 d . . .
H5A H 0.1234 0.4751 0.2283 0.055 Uiso 1 1 calc R . .
H5B H 0.0746 0.4836 0.2614 0.055 Uiso 1 1 calc R . .
C1 C 0.1162(3) 0.2433(5) 0.1804(4) 0.0460(14) Uani 1 1 d . . .
H1C H 0.0969 0.3085 0.1455 0.055 Uiso 1 1 calc R . .
H1D H 0.0888 0.1852 0.1382 0.055 Uiso 1 1 calc R . .
C2 C 0.1990(3) 0.2334(5) 0.2207(4) 0.0478(15) Uani 1 1 d . . .
H2A H 0.2176 0.1658 0.2515 0.057 Uiso 1 1 calc R . .
H2B H 0.2072 0.2369 0.1717 0.057 Uiso 1 1 calc R . .
C3 C 0.3234(3) 0.3079(5) 0.3332(4) 0.0510(16) Uani 1 1 d . . .
H3A H 0.3355 0.3127 0.2877 0.061 Uiso 1 1 calc R . .
H3B H 0.3402 0.2396 0.3632 0.061 Uiso 1 1 calc R . .
C4 C 0.3636(4) 0.3927(6) 0.4033(5) 0.0594(18) Uani 1 1 d . . .
H4A H 0.4184 0.3856 0.4340 0.071 Uiso 1 1 calc R . .
H4B H 0.3481 0.4609 0.3730 0.071 Uiso 1 1 calc R . .
C5 C 0.3728(4) 0.4738(5) 0.5351(5) 0.0619(18) Uani 1 1 d . . .
H5C H 0.4231 0.4944 0.5517 0.074 Uiso 1 1 calc R . .
H5D H 0.3776 0.4526 0.5913 0.074 Uiso 1 1 calc R . .
C6 C 0.3207(4) 0.5638(5) 0.4936(5) 0.0668(19) Uani 1 1 d . . .
H6A H 0.3196 0.5885 0.4405 0.080 Uiso 1 1 calc R . .
H6B H 0.3400 0.6207 0.5385 0.080 Uiso 1 1 calc R . .
C7 C 0.1868(4) 0.6159(5) 0.4018(5) 0.068(2) Uani 1 1 d D . .
H7A H 0.1490 0.6234 0.4158 0.082 Uiso 1 1 calc R . .
H7B H 0.2128 0.6831 0.4145 0.082 Uiso 1 1 calc R . .
C8 C 0.1490(6) 0.5945(6) 0.3079(5) 0.081(4) Uani 1 1 d D . .
H8A H 0.1827 0.6130 0.2894 0.127 Uiso 1 1 calc R . .
H8B H 0.1048 0.6407 0.2744 0.127 Uiso 1 1 calc R . .
O2 O 0.098(3) 0.994(4) 0.253(3) 0.113(3) Uiso 0.50 1 d P . .
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 '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
S2 Sn1 S1 115.50(5) . .
S2 Sn1 S3 114.59(5) . 5_566
S1 Sn1 S3 108.56(5) . 5_566
S2 Sn1 S3 111.82(5) . .
S1 Sn1 S3 110.60(5) . .
S3 Sn1 S3 93.69(5) 5_566 .
Sn1 S1 Sm1 112.33(5) . .
Sn1 S3 Sn1 86.31(5) 5_566 .
O1 Sm1 O1 70.43(13) . 7_556
O1 Sm1 N2 85.08(13) . .
O1 Sm1 N2 136.72(13) 7_556 .
O1 Sm1 N1 76.95(13) . .
O1 Sm1 N1 135.78(13) 7_556 .
N2 Sm1 N1 66.13(14) . .
O1 Sm1 N3 86.84(14) . .
O1 Sm1 N3 77.11(13) 7_556 .
N2 Sm1 N3 66.11(15) . .
N1 Sm1 N3 130.51(14) . .
O1 Sm1 N5 151.19(14) . .
O1 Sm1 N5 136.57(13) 7_556 .
N2 Sm1 N5 78.01(15) . .
N1 Sm1 N5 74.92(14) . .
N3 Sm1 N5 106.86(16) . .
O1 Sm1 N4 142.34(13) . .
O1 Sm1 N4 77.48(13) 7_556 .
N2 Sm1 N4 106.38(15) . .
N1 Sm1 N4 140.64(14) . .
N3 Sm1 N4 66.87(15) . .
N5 Sm1 N4 65.79(14) . .
O1 Sm1 S1 100.82(9) . .
O1 Sm1 S1 82.68(9) 7_556 .
N2 Sm1 S1 138.16(11) . .
N1 Sm1 S1 74.89(10) . .
N3 Sm1 S1 154.60(11) . .
N5 Sm1 S1 77.76(12) . .
N4 Sm1 S1 93.96(11) . .
O1 Sm1 Sm1 35.72(8) . 7_556
O1 Sm1 Sm1 34.71(8) 7_556 7_556
N2 Sm1 Sm1 113.53(10) . 7_556
N1 Sm1 Sm1 107.92(10) . 7_556
N3 Sm1 Sm1 80.12(11) . 7_556
N5 Sm1 Sm1 168.39(12) . 7_556
N4 Sm1 Sm1 110.12(10) . 7_556
S1 Sm1 Sm1 91.98(3) . 7_556
Sm1 O1 Sm1 109.57(13) . 7_556
Sm1 O1 H1 125.2 . .
Sm1 O1 H1 125.2 7_556 .
C1 N1 Sm1 114.9(3) . .
C1 N1 H1A 108.5 . .
Sm1 N1 H1A 108.5 . .
C1 N1 H1B 108.5 . .
Sm1 N1 H1B 108.5 . .
H1A N1 H1B 107.5 . .
C3 N2 C2 111.9(4) . .
C3 N2 Sm1 113.0(3) . .
C2 N2 Sm1 113.4(3) . .
C3 N2 H2 105.9 . .
C2 N2 H2 105.9 . .
Sm1 N2 H2 105.9 . .
C5 N3 C4 114.0(5) . .
C5 N3 Sm1 111.8(4) . .
C4 N3 Sm1 114.3(4) . .
C5 N3 H3 105.2 . .
C4 N3 H3 105.2 . .
Sm1 N3 H3 105.2 . .
C7 N4 C6 112.7(5) . .
C7 N4 Sm1 113.5(4) . .
C6 N4 Sm1 112.6(4) . .
C7 N4 H4 105.7 . .
C6 N4 H4 105.7 . .
Sm1 N4 H4 105.7 . .
C8 N5 Sm1 115.3(4) . .
C8 N5 H5A 108.5 . .
Sm1 N5 H5A 108.5 . .
C8 N5 H5B 108.5 . .
Sm1 N5 H5B 108.5 . .
H5A N5 H5B 107.5 . .
N1 C1 C2 110.4(4) . .
N1 C1 H1C 109.6 . .
C2 C1 H1C 109.6 . .
N1 C1 H1D 109.6 . .
C2 C1 H1D 109.6 . .
H1C C1 H1D 108.1 . .
N2 C2 C1 110.0(4) . .
N2 C2 H2A 109.7 . .
C1 C2 H2A 109.7 . .
N2 C2 H2B 109.7 . .
C1 C2 H2B 109.7 . .
H2A C2 H2B 108.2 . .
N2 C3 C4 109.7(5) . .
N2 C3 H3A 109.7 . .
C4 C3 H3A 109.7 . .
N2 C3 H3B 109.7 . .
C4 C3 H3B 109.7 . .
H3A C3 H3B 108.2 . .
N3 C4 C3 109.8(5) . .
N3 C4 H4A 109.7 . .
C3 C4 H4A 109.7 . .
N3 C4 H4B 109.7 . .
C3 C4 H4B 109.7 . .
H4A C4 H4B 108.2 . .
N3 C5 C6 111.0(5) . .
N3 C5 H5C 109.4 . .
C6 C5 H5C 109.4 . .
N3 C5 H5D 109.4 . .
C6 C5 H5D 109.4 . .
H5C C5 H5D 108.0 . .
C5 C6 N4 112.6(5) . .
C5 C6 H6A 109.1 . .
N4 C6 H6A 109.1 . .
C5 C6 H6B 109.1 . .
N4 C6 H6B 109.1 . .
H6A C6 H6B 107.8 . .
C8 C7 N4 115.6(6) . .
C8 C7 H7A 108.4 . .
N4 C7 H7A 108.4 . .
C8 C7 H7B 108.4 . .
N4 C7 H7B 108.4 . .
H7A C7 H7B 107.5 . .
C7 C8 N5 117.0(7) . .
C7 C8 H8A 108.0 . .
N5 C8 H8A 108.0 . .
C7 C8 H8B 108.0 . .
N5 C8 H8B 108.0 . .
H8A C8 H8B 107.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sn1 S2 2.3306(14) .
Sn1 S1 2.3517(13) .
Sn1 S3 2.4438(14) 5_566
Sn1 S3 2.4461(14) .
S1 Sm1 2.8713(13) .
S3 Sn1 2.4438(14) 5_566
Sm1 O1 2.272(3) .
Sm1 O1 2.330(3) 7_556
Sm1 N2 2.598(4) .
Sm1 N1 2.609(4) .
Sm1 N3 2.609(4) .
Sm1 N5 2.614(4) .
Sm1 N4 2.640(5) .
Sm1 Sm1 3.7603(5) 7_556
O1 Sm1 2.330(3) 7_556
O1 H1 0.9400 .
N1 C1 1.472(7) .
N1 H1A 0.9100 .
N1 H1B 0.9100 .
N2 C3 1.469(7) .
N2 C2 1.478(8) .
N2 H2 0.9200 .
N3 C5 1.463(8) .
N3 C4 1.468(8) .
N3 H3 0.9200 .
N4 C7 1.463(8) .
N4 C6 1.489(8) .
N4 H4 0.9200 .
N5 C8 1.446(9) .
N5 H5A 0.9100 .
N5 H5B 0.9100 .
C1 C2 1.499(8) .
C1 H1C 0.9800 .
C1 H1D 0.9800 .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C3 C4 1.500(9) .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C5 C6 1.479(9) .
C5 H5C 0.9800 .
C5 H5D 0.9800 .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C7 C8 1.401(9) .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
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
O1 H1 S2 0.94 2.43 3.235(3) 143.1 7_556
N1 H1B S1 0.91 2.53 3.365(4) 152.5 2
N2 H2 S2 0.92 2.45 3.309(5) 156.2 6_565
N3 H3 S1 0.92 2.70 3.611(5) 173.0 7_556
N4 H4 S2 0.92 2.60 3.479(5) 159.9 .
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
S2 Sn1 S1 Sm1 -16.35(8) . . . .
S3 Sn1 S1 Sm1 -146.64(5) 5_566 . . .
S3 Sn1 S1 Sm1 111.91(6) . . . .
S2 Sn1 S3 Sn1 -118.36(5) . . . 5_566
S1 Sn1 S3 Sn1 111.41(5) . . . 5_566
S3 Sn1 S3 Sn1 0.0 5_566 . . 5_566
Sn1 S1 Sm1 O1 115.74(10) . . . .
Sn1 S1 Sm1 O1 47.36(10) . . . 7_556
Sn1 S1 Sm1 N2 -149.52(15) . . . .
Sn1 S1 Sm1 N1 -171.10(12) . . . .
Sn1 S1 Sm1 N3 10.0(3) . . . .
Sn1 S1 Sm1 N5 -93.64(12) . . . .
Sn1 S1 Sm1 N4 -29.46(12) . . . .
Sn1 S1 Sm1 Sm1 80.87(5) . . . 7_556
O1 Sm1 O1 Sm1 0.0 7_556 . . 7_556
N2 Sm1 O1 Sm1 143.72(17) . . . 7_556
N1 Sm1 O1 Sm1 -149.67(17) . . . 7_556
N3 Sm1 O1 Sm1 77.44(16) . . . 7_556
N5 Sm1 O1 Sm1 -162.4(3) . . . 7_556
N4 Sm1 O1 Sm1 33.1(3) . . . 7_556
S1 Sm1 O1 Sm1 -78.14(13) . . . 7_556
O1 Sm1 N1 C1 -101.1(4) . . . .
O1 Sm1 N1 C1 -144.1(3) 7_556 . . .
N2 Sm1 N1 C1 -10.8(3) . . . .
N3 Sm1 N1 C1 -26.9(4) . . . .
N5 Sm1 N1 C1 72.6(4) . . . .
N4 Sm1 N1 C1 76.2(4) . . . .
S1 Sm1 N1 C1 153.7(4) . . . .
Sm1 Sm1 N1 C1 -119.2(3) 7_556 . . .
O1 Sm1 N2 C3 -69.9(4) . . . .
O1 Sm1 N2 C3 -15.5(5) 7_556 . . .
N1 Sm1 N2 C3 -147.8(4) . . . .
N3 Sm1 N2 C3 18.8(4) . . . .
N5 Sm1 N2 C3 133.5(4) . . . .
N4 Sm1 N2 C3 73.5(4) . . . .
S1 Sm1 N2 C3 -170.7(3) . . . .
Sm1 Sm1 N2 C3 -47.8(4) 7_556 . . .
O1 Sm1 N2 C2 58.8(3) . . . .
O1 Sm1 N2 C2 113.2(4) 7_556 . . .
N1 Sm1 N2 C2 -19.1(3) . . . .
N3 Sm1 N2 C2 147.5(4) . . . .
N5 Sm1 N2 C2 -97.8(4) . . . .
N4 Sm1 N2 C2 -157.8(3) . . . .
S1 Sm1 N2 C2 -42.0(4) . . . .
Sm1 Sm1 N2 C2 80.9(3) 7_556 . . .
O1 Sm1 N3 C5 -130.3(4) . . . .
O1 Sm1 N3 C5 -59.6(4) 7_556 . . .
N2 Sm1 N3 C5 143.7(4) . . . .
N1 Sm1 N3 C5 159.9(4) . . . .
N5 Sm1 N3 C5 75.5(4) . . . .
N4 Sm1 N3 C5 22.1(4) . . . .
S1 Sm1 N3 C5 -21.5(6) . . . .
Sm1 Sm1 N3 C5 -94.9(4) 7_556 . . .
O1 Sm1 N3 C4 98.3(4) . . . .
O1 Sm1 N3 C4 168.9(4) 7_556 . . .
N2 Sm1 N3 C4 12.3(4) . . . .
N1 Sm1 N3 C4 28.4(5) . . . .
N5 Sm1 N3 C4 -55.9(5) . . . .
N4 Sm1 N3 C4 -109.4(5) . . . .
S1 Sm1 N3 C4 -152.9(4) . . . .
Sm1 Sm1 N3 C4 133.6(4) 7_556 . . .
O1 Sm1 N4 C7 -174.6(4) . . . .
O1 Sm1 N4 C7 -142.7(5) 7_556 . . .
N2 Sm1 N4 C7 81.9(5) . . . .
N1 Sm1 N4 C7 9.7(6) . . . .
N3 Sm1 N4 C7 136.1(5) . . . .
N5 Sm1 N4 C7 13.5(4) . . . .
S1 Sm1 N4 C7 -61.1(5) . . . .
Sm1 Sm1 N4 C7 -154.7(4) 7_556 . . .
O1 Sm1 N4 C6 55.8(5) . . . .
O1 Sm1 N4 C6 87.6(4) 7_556 . . .
N2 Sm1 N4 C6 -47.8(4) . . . .
N1 Sm1 N4 C6 -119.9(4) . . . .
N3 Sm1 N4 C6 6.4(4) . . . .
N5 Sm1 N4 C6 -116.1(5) . . . .
S1 Sm1 N4 C6 169.2(4) . . . .
Sm1 Sm1 N4 C6 75.6(4) 7_556 . . .
O1 Sm1 N5 C8 -162.9(5) . . . .
O1 Sm1 N5 C8 41.6(6) 7_556 . . .
N2 Sm1 N5 C8 -107.6(6) . . . .
N1 Sm1 N5 C8 -175.8(6) . . . .
N3 Sm1 N5 C8 -47.4(6) . . . .
N4 Sm1 N5 C8 6.7(6) . . . .
S1 Sm1 N5 C8 106.8(6) . . . .
Sm1 Sm1 N5 C8 78.4(8) 7_556 . . .
Sm1 N1 C1 C2 39.0(6) . . . .
C3 N2 C2 C1 176.3(5) . . . .
Sm1 N2 C2 C1 47.0(5) . . . .
N1 C1 C2 N2 -56.9(6) . . . .
C2 N2 C3 C4 -177.2(5) . . . .
Sm1 N2 C3 C4 -47.7(6) . . . .
C5 N3 C4 C3 -171.7(5) . . . .
Sm1 N3 C4 C3 -41.3(6) . . . .
N2 C3 C4 N3 59.2(7) . . . .
C4 N3 C5 C6 82.0(7) . . . .
Sm1 N3 C5 C6 -49.6(7) . . . .
N3 C5 C6 N4 57.3(8) . . . .
C7 N4 C6 C5 -164.7(6) . . . .
Sm1 N4 C6 C5 -34.7(7) . . . .
C6 N4 C7 C8 95.2(9) . . . .
Sm1 N4 C7 C8 -34.4(9) . . . .
N4 C7 C8 N5 42.8(12) . . . .
Sm1 N5 C8 C7 -28.5(11) . . . .
