#------------------------------------------------------------------------------
#$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008397.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2008397
loop_
_publ_author_name
'Simonsen, K. B.'
'Simonsen, O.'
'Becher, J.'
_publ_section_title
;
 Caesium 5-(2-cyanoethylthio)-2-thioxo-1,3-dithiole-4-thiolate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              547
_journal_page_last               549
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'Cs 1+ , C6 H4 N S5 1-'
_chemical_formula_sum            'C6 H4 Cs N S5'
_chemical_formula_weight         383.310
_chemical_name_systematic
;
Caesium 5-(2-cyanoethylthio)-1,3-dithiole-2-thione-4-thiolate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           from_xtal_archive_file_using_CIFIO
_cell_angle_alpha                90.00000
_cell_angle_beta                 92.8600(5)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   4.7600(10)
_cell_length_b                   26.181(5)
_cell_length_c                   9.620(2)
_cell_measurement_reflns_used    2796
_cell_measurement_temperature    295
_cell_measurement_theta_max      29.48
_cell_measurement_theta_min      1.56
_cell_volume                     1197.4(4)
_computing_cell_refinement       'SMART-CCD Software'
_computing_data_collection       'SMART-CCD Software (Siemens, 1996)'
_computing_data_reduction
;
SMART-CCD Software and Xtal3.2 ADDREF SORTRF (Hall et al., 1992)
;
_computing_molecular_graphics    'Xtal3.2 ORTEP and ATOMS2.2 (Dowty, 1992)'
_computing_publication_material
;
Xtal3.2 ATABLE BONDLA CIFIO LISTFC LSQPL
;
_computing_structure_refinement  'Xtal3.2 CRYLSQ'
_computing_structure_solution    'Xtal3.2 FC FOURR PEKPIK MODEL'
_diffrn_ambient_temperature      295
_diffrn_measurement_device
;
Siemens SMART-CCD diffractometer
;
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         xray_tube
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.019
_diffrn_reflns_av_sigmaI/netI    0
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8064
_diffrn_reflns_theta_max         29.48
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    3.866
_exptl_absorpt_correction_T_max  0.462
_exptl_absorpt_correction_T_min  0.354
_exptl_absorpt_correction_type
;
empirical with SADABS in SMART-CCD Software (Siemens, 1996).
;
_exptl_crystal_colour            'clear yellow--brown'
_exptl_crystal_density_diffrn    2.126
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_description       'needle (cut)'
_exptl_crystal_F_000             727.91
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         .608
_refine_diff_density_min         -1.045
_refine_ls_abs_structure_details none
_refine_ls_abs_structure_Flack   0
_refine_ls_extinction_coef       .00000
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   8.19
_refine_ls_goodness_of_fit_obs   1.189
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     134
_refine_ls_number_reflns         2796
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .046
_refine_ls_R_factor_obs          .033
_refine_ls_shift/esd_max         .016
_refine_ls_shift/esd_mean        .001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      'w = 1/[3\s^2^(F) + 0.001F^2^]'
_refine_ls_wR_factor_all         .315
_refine_ls_wR_factor_obs         .044
_reflns_number_observed          2796
_reflns_number_total             3048
_reflns_observed_criterion       refl_observed_if_I_>_2.5_sigma(I)
_[local]_cod_data_source_file    os1038.cif
_[local]_cod_data_source_block   cskbs2
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
_[local]_cod_cif_authors_sg_Hall -P_2ybc
_[local]_cod_chemical_formula_sum_orig 'C6 H4 Cs N S5 '
_cod_database_code               2008397
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
-x,1/2+y,1/2-z
-x,-y,-z
+x,1/2-y,1/2+z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Cs1 .0451(2) .0487(2) .03480(10) -.00400(10) .00320(10) .00360(10)
S1 .0832(9) .0436(6) .0473(6) -.0131(5) .0268(6) .0054(5)
S2 .0648(7) .0364(5) .0399(5) -.0082(4) .0187(5) -.0058(4)
S3 .0460(5) .0619(6) .0326(5) -.0113(5) .0140(4) -.0069(4)
S4 .0448(5) .0361(5) .0362(5) -.0067(4) .0040(4) .0024(4)
S5 .0615(6) .0356(5) .0332(5) -.0010(4) .0190(4) .0009(4)
N1 .109(4) .063(3) .052(2) -.022(3) .024(3) -.001(2)
C1 .046(2) .042(2) .031(2) -.003(2) .0060(10) .0040(10)
C3 .045(2) .043(2) .029(2) -.009(2) .0100(10) -.0010(10)
C4 .037(2) .037(2) .027(2) -.0030(10) .0020(10) .0040(10)
C6 .056(2) .058(3) .036(2) -.009(2) .011(2) -.005(2)
C7 .069(3) .053(2) .029(2) -.012(2) .010(2) -.004(2)
C8 .077(3) .050(2) .031(2) -.004(2) .011(2) .000(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
Cs1 .96576(5) .736440(10) .34667(2) .04280(10) Uani
S1 -.0463(3) .53108(5) .83860(10) .0573(7) Uani
S2 .2921(3) .54647(4) .58890(10) .0465(5) Uani
S3 .6430(2) .60479(5) .39390(10) .0464(5) Uani
S4 .4836(2) .70932(4) .60330(10) .0390(5) Uani
S5 .1805(2) .63196(4) .76000(10) .0429(5) Uani
N1 .8010(10) .6682(2) .0544(5) .074(3) Uani
C1 .1316(8) .5675(2) .7335(4) .040(2) Uani
C3 .4299(8) .60530(10) .5372(4) .039(2) Uani
C4 .3830(8) .64650(10) .6181(4) .033(2) Uani
C6 .3840(10) .5929(2) .2526(4) .049(2) Uani
C7 .5290(10) .5861(2) .1167(5) .050(2) Uani
C8 .6820(10) .6323(2) .0788(4) .052(2) Uani
H61 .290(10) .554(2) .286(6) .07(2) Uiso
H62 .250(10) .624(2) .244(6) .08(2) Uiso
H71 .700(10) .559(2) .129(6) .07(2) Uiso
H72 .45(2) .587(5) .060(10) .18(5) Uiso
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C .002 .002 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1
H 0 0 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1
N .004 .003 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1
S .11 .124 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1
Cs -.644 2.119 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
S4 Cs1 Cs1 . 1_455 46.70(2)
S4 Cs1 Cs1 . 1_655 133.30(2)
S4 Cs1 S4 . 1_655 85.69(3)
S4 Cs1 Cs1 . 4_564 138.96(2)
S4 Cs1 S4 . 4_564 97.01(3)
S4 Cs1 Cs1 . 4_565 45.94(2)
Cs1 Cs1 Cs1 1_455 1_655 180.0000
Cs1 Cs1 S4 1_455 1_655 132.39(2)
Cs1 Cs1 Cs1 1_455 4_564 92.829(5)
Cs1 Cs1 S4 1_455 4_564 51.47(2)
Cs1 Cs1 Cs1 1_455 4_565 87.171(5)
Cs1 Cs1 S4 1_655 1_655 47.61(2)
Cs1 Cs1 Cs1 1_655 4_564 87.171(5)
Cs1 Cs1 S4 1_655 4_564 128.53(2)
Cs1 Cs1 Cs1 1_655 4_565 92.829(5)
S4 Cs1 Cs1 1_655 4_564 134.26(2)
S4 Cs1 S4 1_655 4_564 167.82(2)
S4 Cs1 Cs1 1_655 4_565 50.34(2)
Cs1 Cs1 S4 4_564 4_564 46.43(2)
Cs1 Cs1 Cs1 4_564 4_565 163.200(10)
S4 Cs1 Cs1 4_564 4_565 124.79(2)
C1 S2 C3 . . 97.8(2)
C3 S3 C6 . . 101.1(2)
Cs1 S4 C4 . . 116.30(10)
Cs1 S4 Cs1 . 1_455 85.69(3)
Cs1 S4 Cs1 . 4_565 87.63(3)
C4 S4 Cs1 . 1_455 93.60(10)
C4 S4 Cs1 . 4_565 120.60(10)
Cs1 S4 Cs1 1_455 4_565 144.25(3)
C1 S5 C4 . . 100.0(2)
S1 C1 S2 . . 125.1(2)
S1 C1 S5 . . 123.0(2)
S2 C1 S5 . . 111.9(2)
S2 C3 S3 . . 117.1(2)
S2 C3 C4 . . 117.5(3)
S3 C3 C4 . . 125.2(3)
S4 C4 S5 . . 116.0(2)
S4 C4 C3 . . 131.2(3)
S5 C4 C3 . . 112.8(3)
S3 C6 C7 . . 110.1(3)
S3 C6 H61 . . 102(3)
S3 C6 H62 . . 109(3)
C7 C6 H61 . . 110(3)
C7 C6 H62 . . 110(3)
H61 C6 H62 . . 117(4)
C6 C7 C8 . . 111.7(4)
C6 C7 H71 . . 110(3)
C6 C7 H72 . . 115(10)
C8 C7 H71 . . 102(3)
C8 C7 H72 . . 92(11)
H71 C7 H72 . . 123(11)
N1 C8 C7 . . 177.6(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Cs1 S4 . 3.5260(10)
Cs1 Cs1 1_455 4.7600(10)
Cs1 Cs1 1_655 4.7600(10)
Cs1 S4 1_655 3.4740(10)
Cs1 Cs1 4_564 4.8620(10)
Cs1 S4 4_564 3.4970(10)
Cs1 Cs1 4_565 4.8620(10)
S1 C1 . 1.654(4)
S2 C1 . 1.711(4)
S2 C3 . 1.756(4)
S3 C3 . 1.752(4)
S3 C6 . 1.816(5)
S4 C4 . 1.720(4)
S5 C1 . 1.721(4)
S5 C4 . 1.752(4)
N1 C8 . 1.128(7)
C3 C4 . 1.355(5)
C6 C7 . 1.519(7)
C6 H61 . 1.16(5)
C6 H62 . 1.04(6)
C7 C8 . 1.467(7)
C7 H71 . 1.08(6)
C7 H72 . .60(10)
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
Cs1 Cs1 6.9700(10) 4_465
Cs1 Cs1 6.9700(10) 4_664
Cs1 Cs1 6.6340(10) 4_464
Cs1 Cs1 6.6340(10) 4_665
Cs1 S1 6.088(2) 4_664
Cs1 S2 5.6760(10) 1_655
Cs1 S3 3.8100(10) .
Cs1 S3 6.1600(10) 4_564
Cs1 S3 4.7260(10) 1_655
Cs1 S4 3.7620(10) 4_664
Cs1 S5 4.8920(10) 1_655
Cs1 S5 5.1210(10) 4_564
Cs1 S5 6.2250(10) .
Cs1 S5 3.7010(10) 4_664
Cs1 N1 5.291(6) 1_655
Cs1 N1 5.022(5) 4_665
Cs1 N1 3.316(5) 4_565
Cs1 N1 3.389(5) .
Cs1 C1 5.315(4) 4_664
Cs1 C1 5.809(4) 1_655
Cs1 C3 5.618(4) 4_664
Cs1 C3 4.703(4) .
Cs1 C3 4.429(4) 1_655
Cs1 C3 5.637(4) 4_564
Cs1 C4 4.558(4) .
Cs1 C4 4.616(4) 4_564
Cs1 C4 4.313(4) 4_664
Cs1 C4 3.973(3) 1_655
Cs1 C6 4.728(5) .
Cs1 C6 4.368(5) 1_655
Cs1 C7 5.307(5) 1_655
Cs1 C7 5.761(5) 4_565
Cs1 C7 4.924(5) .
Cs1 C7 5.901(5) 4_665
Cs1 C8 5.259(5) 4_665
Cs1 C8 5.155(5) 1_655
Cs1 C8 3.943(5) .
Cs1 C8 4.350(5) 4_565
Cs1 H61 5.06(5) 1_655
Cs1 H62 4.58(6) .
Cs1 H62 5.41(6) 4_665
Cs1 H62 3.40(6) 1_655
Cs1 H71 5.23(6) .
Cs1 H72 5.30(10) 1_655
Cs1 H72 5.30(10) .
Cs1 H72 5.50(10) 4_665
S1 S1 4.760(2) 1_455
S1 S1 3.514(2) 3_567
S1 S1 4.760(2) 1_655
S1 S2 4.683(2) 3_566
S1 S2 3.885(2) 1_455
S1 S2 2.985(2) .
S1 S3 4.856(2) 1_455
S1 S3 4.666(2) 3_666
S1 S5 4.562(2) 1_455
S1 S5 2.966(2) .
S1 N1 4.230(5) 1_456
S1 C1 4.105(4) 1_455
S1 C3 4.240(4) .
S1 C3 4.205(4) 1_455
S1 C4 4.521(4) 1_455
S1 C4 4.271(4) .
S1 C6 3.708(5) 3_566
S1 C6 4.640(5) 3_666
S1 C6 4.676(5) 1_556
S1 C7 4.000(5) 1_556
S1 C7 3.870(6) 3_566
S1 C7 3.944(6) 3_666
S1 C7 3.723(5) 1_456
S1 C8 4.669(5) 3_666
S1 C8 3.786(5) 1_456
S1 H61 2.76(5) 3_566
S1 H62 4.24(6) 3_566
S1 H71 2.89(6) 3_666
S1 H71 3.19(6) 1_456
S1 H71 3.91(6) 3_566
S1 H72 3.60(10) 1_456
S1 H72 4.30(10) 3_666
S1 H72 3.50(10) 1_556
S1 H72 3.80(10) 3_566
S2 S2 4.014(2) 3_566
S2 S2 4.760(2) 1_455
S2 S2 4.760(2) 1_655
S2 S2 3.620(2) 3_666
S2 S3 3.850(2) 1_455
S2 S3 2.992(2) .
S2 S3 3.975(2) 3_666
S2 S4 4.361(2) .
S2 S5 2.8440(10) .
S2 C1 4.687(4) 3_566
S2 C1 4.201(4) 1_655
S2 C3 4.379(4) 3_666
S2 C3 4.389(4) 1_455
S2 C4 2.667(4) .
S2 C6 3.504(5) .
S2 C6 4.218(5) 3_666
S2 C7 4.534(5) 3_666
S2 H61 3.48(5) 3_666
S2 H61 4.05(5) 3_566
S2 H61 2.92(6) .
S2 H62 3.88(6) .
S2 H71 3.86(6) 3_666
S3 S3 4.760(2) 1_455
S3 S3 4.760(2) 1_655
S3 S4 3.504(2) .
S3 S5 4.308(2) 1_655
S3 S5 4.305(2) .
S3 N1 3.773(5) .
S3 C1 4.034(4) 1_655
S3 C1 4.283(4) .
S3 C3 3.926(4) 1_655
S3 C4 2.764(4) .
S3 C4 4.182(4) 1_655
S3 C6 3.855(5) 1_655
S3 C7 2.739(5) .
S3 C8 3.131(4) .
S3 H61 2.34(5) .
S3 H61 3.55(6) 1_655
S3 H62 2.36(6) .
S3 H62 3.32(6) 1_655
S3 H71 2.84(6) .
S3 H72 3.30(10) .
S4 S4 4.760(2) 1_655
S4 S4 4.760(2) 1_455
S4 S5 4.108(2) 1_655
S4 S5 2.9450(10) .
S4 N1 4.649(5) 1_556
S4 N1 4.573(5) 4_465
S4 N1 3.584(5) 4_565
S4 C1 4.287(4) .
S4 C3 2.805(4) .
S4 C4 4.582(4) 1_655
S4 C6 4.553(5) .
S4 C8 4.261(5) 4_565
S4 H62 4.21(6) .
S5 S5 4.760(2) 1_455
S5 S5 4.760(2) 1_655
S5 N1 3.565(5) 1_456
S5 N1 4.099(5) 1_556
S5 C3 2.597(4) .
S5 C3 4.133(4) 1_455
S5 C4 3.988(4) 1_455
S5 C7 3.924(5) 1_556
S5 C8 3.791(5) 1_556
S5 C8 3.970(5) 1_456
S5 H72 3.30(10) 1_556
N1 C6 3.440(7) .
N1 C6 3.835(7) 1_655
N1 C7 4.098(8) 1_655
N1 C7 2.594(7) .
N1 C8 4.295(8) 1_655
N1 H62 2.97(6) 1_655
N1 H62 3.47(6) .
N1 H71 3.01(6) .
N1 H72 2.70(10) .
N1 H72 3.70(10) 1_655
C1 C3 3.883(5) 1_455
C1 C3 2.613(6) .
C1 C4 2.660(5) .
C1 C4 4.221(5) 1_455
C1 C7 4.088(6) 1_556
C1 C8 4.382(6) 1_456
C1 H61 3.76(5) 3_566
C1 H71 3.63(6) 3_666
C1 H72 3.50(10) 1_556
C3 C6 2.755(6) .
C3 C7 4.126(6) .
C3 H61 2.81(5) .
C3 H62 2.94(6) .
C4 C6 3.786(6) .
C4 H61 4.01(5) .
C4 H62 3.67(6) .
C6 C7 4.216(8) 1_455
C6 C8 3.803(7) 1_455
C6 C8 2.472(7) .
C6 H71 2.15(6) .
C6 H71 3.54(6) 1_455
C6 H72 1.90(10) .
C7 C8 4.207(8) 1_455
C7 H61 2.20(6) .
C7 H61 3.98(5) 1_655
C7 H62 2.11(6) .
C7 H62 3.72(6) 1_655
C7 H71 4.03(6) 1_455
C8 H61 3.99(5) 1_655
C8 H61 3.47(5) .
C8 H62 2.68(6) .
C8 H62 3.07(6) 1_655
C8 H71 1.99(6) .
C8 H72 3.90(10) 1_655
C8 H72 1.60(10) .
H61 H62 1.88(8) .
H61 H71 3.13(8) 1_455
H61 H71 2.52(8) .
H61 H72 2.50(10) .
H62 H71 2.99(9) .
H62 H71 3.28(8) 1_455
H62 H72 2.20(10) .
H71 H72 1.50(10) .
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
Cs1 Cs1 S4 C4 1_455 . . . 91.90(10)
Cs1 Cs1 S4 Cs1 1_455 . . 1_455 .000(5)
Cs1 Cs1 S4 Cs1 1_455 . . 4_565 -144.85(3)
Cs1 Cs1 S4 C4 1_655 . . . -88.10(10)
Cs1 Cs1 S4 Cs1 1_655 . . 1_455 180.000(8)
Cs1 Cs1 S4 Cs1 1_655 . . 4_565 35.15(3)
S4 Cs1 S4 C4 1_655 . . . -88.10(10)
S4 Cs1 S4 Cs1 1_655 . . 1_455 180.00(2)
S4 Cs1 S4 Cs1 1_655 . . 4_565 35.15(2)
Cs1 Cs1 S4 C4 4_564 . . . 80.20(10)
Cs1 Cs1 S4 Cs1 4_564 . . 1_455 -11.68(3)
Cs1 Cs1 S4 Cs1 4_564 . . 4_565 -156.53(2)
S4 Cs1 S4 C4 4_564 . . . 103.90(10)
S4 Cs1 S4 Cs1 4_564 . . 1_455 11.94(2)
S4 Cs1 S4 Cs1 4_564 . . 4_565 -132.92(2)
Cs1 Cs1 S4 C4 4_565 . . . -123.20(10)
Cs1 Cs1 S4 Cs1 4_565 . . 1_455 144.85(3)
Cs1 Cs1 S4 Cs1 4_565 . . 4_565 .000(7)
S4 Cs1 Cs1 S4 . . 1_455 . .00(3)
Cs1 Cs1 Cs1 S4 1_655 . 1_455 . 0E4(3)
S4 Cs1 Cs1 S4 1_655 . 1_455 . .00(3)
Cs1 Cs1 Cs1 S4 4_564 . 1_455 . 172.35(2)
S4 Cs1 Cs1 S4 4_564 . 1_455 . -164.79(3)
Cs1 Cs1 Cs1 S4 4_565 . 1_455 . -24.47(2)
S4 Cs1 Cs1 S4 . . 1_655 1_655 .00(3)
Cs1 Cs1 Cs1 S4 1_455 . 1_655 1_655 -0E4(3)
S4 Cs1 Cs1 S4 1_655 . 1_655 1_655 .00(3)
Cs1 Cs1 Cs1 S4 4_564 . 1_655 1_655 -172.35(2)
S4 Cs1 Cs1 S4 4_564 . 1_655 1_655 164.79(3)
Cs1 Cs1 Cs1 S4 4_565 . 1_655 1_655 24.47(2)
S4 Cs1 S4 Cs1 . . 1_655 1_655 -180.00(2)
Cs1 Cs1 S4 Cs1 1_455 . 1_655 1_655 -180.000(8)
Cs1 Cs1 S4 Cs1 1_655 . 1_655 1_655 .000(5)
Cs1 Cs1 S4 Cs1 4_564 . 1_655 1_655 10.69(3)
S4 Cs1 S4 Cs1 4_564 . 1_655 1_655 -76.60(10)
Cs1 Cs1 S4 Cs1 4_565 . 1_655 1_655 -147.50(3)
S4 Cs1 Cs1 S4 . . 4_564 4_564 33.28(3)
Cs1 Cs1 Cs1 S4 1_455 . 4_564 4_564 24.80(2)
Cs1 Cs1 Cs1 S4 1_655 . 4_564 4_564 -155.20(2)
S4 Cs1 Cs1 S4 1_655 . 4_564 4_564 -163.09(3)
S4 Cs1 Cs1 S4 4_564 . 4_564 4_564 .00(3)
Cs1 Cs1 Cs1 S4 4_565 . 4_564 4_564 -64.78(3)
S4 Cs1 S4 Cs1 . . 4_564 4_564 -158.72(2)
Cs1 Cs1 S4 Cs1 1_455 . 4_564 4_564 -147.62(3)
Cs1 Cs1 S4 Cs1 1_655 . 4_564 4_564 32.38(3)
S4 Cs1 S4 Cs1 1_655 . 4_564 4_564 99.10(10)
Cs1 Cs1 S4 Cs1 4_564 . 4_564 4_564 .000(7)
Cs1 Cs1 S4 Cs1 4_565 . 4_564 4_564 161.430(10)
S4 Cs1 Cs1 S4 . . 4_565 . .00(3)
Cs1 Cs1 Cs1 S4 1_455 . 4_565 . 24.80(2)
Cs1 Cs1 Cs1 S4 1_655 . 4_565 . -155.20(2)
S4 Cs1 Cs1 S4 1_655 . 4_565 . -131.79(3)
Cs1 Cs1 Cs1 S4 4_564 . 4_565 . 115.22(3)
S4 Cs1 Cs1 S4 4_564 . 4_565 . 62.26(3)
C3 S2 C1 S1 . . . . -179.8(3)
C3 S2 C1 S5 . . . . -.7(3)
C1 S2 C3 S3 . . . . 175.8(2)
C1 S2 C3 C4 . . . . 1.4(3)
C6 S3 C3 S2 . . . . 71.7(3)
C6 S3 C3 C4 . . . . -114.3(4)
C3 S3 C6 C7 . . . . -174.9(3)
C3 S3 C6 H61 . . . . -59(3)
C3 S3 C6 H62 . . . . 65(4)
Cs1 S4 C4 S5 . . . . 172.00(10)
Cs1 S4 C4 C3 . . . . -9.0(4)
Cs1 S4 C4 S5 1_455 . . . -101.1(2)
Cs1 S4 C4 C3 1_455 . . . 78.0(4)
Cs1 S4 C4 S5 4_565 . . . 68.1(2)
Cs1 S4 C4 C3 4_565 . . . -112.8(3)
Cs1 S4 Cs1 Cs1 . . 1_455 . .000(5)
C4 S4 Cs1 Cs1 . . 1_455 . -116.20(10)
Cs1 S4 Cs1 Cs1 4_565 . 1_455 . 79.88(5)
Cs1 S4 Cs1 Cs1 . . 4_565 . .000(4)
C4 S4 Cs1 Cs1 . . 4_565 . 119.4(2)
Cs1 S4 Cs1 Cs1 1_455 . 4_565 . -79.27(5)
C4 S5 C1 S1 . . . . 179.2(3)
C4 S5 C1 S2 . . . . .1(3)
C1 S5 C4 S4 . . . . -179.9(2)
C1 S5 C4 C3 . . . . .8(3)
S2 C3 C4 S4 . . . . 179.5(2)
S2 C3 C4 S5 . . . . -1.5(4)
S3 C3 C4 S4 . . . . 5.5(6)
S3 C3 C4 S5 . . . . -175.4(2)
S3 C6 C7 C8 . . . . -62.1(5)
S3 C6 C7 H71 . . . . 50(3)
S3 C6 C7 H72 . . . . -165(12)
H61 C6 C7 C8 . . . . -173(3)
H61 C6 C7 H71 . . . . -61(4)
H61 C6 C7 H72 . . . . 84(13)
H62 C6 C7 C8 . . . . 57(4)
H62 C6 C7 H71 . . . . 170(5)
H62 C6 C7 H72 . . . . -46(13)
C6 C7 C8 N1 . . . . 26(14)
H71 C7 C8 N1 . . . . -91(14)
H72 C7 C8 N1 . . . . 145(17)
Cs1 Cs1 S4 Cs1 . 1_655 1_655 . .000(5)
Cs1 Cs1 S4 Cs1 . 4_564 4_564 . .000(4)