#------------------------------------------------------------------------------
#$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006207.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_2006207
loop_
_publ_author_name
'Jones, P. G.'
'Kus, P.'
_publ_section_title
;
 2,13-Dithia[3]orthocyclo[3](2,3)naphthalenophane
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              786
_journal_page_last               787
_journal_volume                  53
_journal_year                    1997
_chemical_formula_sum            'C20 H18 S2'
_chemical_formula_weight         322.46
_chemical_name_systematic
;
 2,13-dithia[3]orthocyclo[3](2,3)-naphthalenophane
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                78.20(2)
_cell_angle_beta                 80.64(2)
_cell_angle_gamma                71.77(2)
_cell_formula_units_Z            4
_cell_length_a                   10.646(3)
_cell_length_b                   11.286(3)
_cell_length_c                   14.205(4)
_cell_measurement_reflns_used    50
_cell_measurement_temperature    143(2)
_cell_measurement_theta_max      11.5
_cell_measurement_theta_min      10
_cell_volume                     1577.9(8)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe & Cie, 1992a)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1992b)'
_computing_molecular_graphics    'XP (Siemens, 1994)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      143(2)
_diffrn_measurement_device       'Stoe STADI-4'
_diffrn_measurement_method       '\w/\q 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  0.0181
_diffrn_reflns_av_sigmaI/netI    0.0296
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5868
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         3.05
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.331
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.233
_refine_diff_density_min         -0.218
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.053
_refine_ls_goodness_of_fit_obs   1.045
_refine_ls_hydrogen_treatment    'H atoms riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         5562
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_restrained_S_obs      1.045
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_obs          0.0397
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
'calc w = 1/[\s^2^(Fo^2^)+(0.0412P)^2^+0.9331P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_wR_factor_all         0.1072
_refine_ls_wR_factor_obs         0.0916
_reflns_number_observed          4215
_reflns_number_total             5562
_reflns_observed_criterion       >2sigma(I)
_[local]_cod_data_source_file    fg1236.cif
_[local]_cod_data_source_block   monopol
_cod_database_code               2006207
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
C1 0.0268(12) 0.0325(13) 0.0350(13) -0.0112(10) 0.0018(10) -0.0086(10)
S2 0.0266(3) 0.0320(3) 0.0311(3) -0.0021(3) 0.0002(2) -0.0108(3)
C3 0.0319(13) 0.0298(13) 0.0310(13) -0.0131(10) 0.0015(10) -0.0077(10)
C4 0.0298(12) 0.0237(12) 0.0247(11) -0.0111(10) 0.0022(9) -0.0022(9)
C5 0.0249(12) 0.0293(12) 0.0293(12) -0.0091(10) 0.0029(10) -0.0074(10)
C5A 0.0292(12) 0.0267(12) 0.0269(12) -0.0105(10) 0.0001(10) -0.0038(10)
C6 0.0299(13) 0.0383(14) 0.0324(13) -0.0089(11) -0.0036(10) -0.0060(11)
C7 0.0448(16) 0.0466(16) 0.0321(14) -0.0137(13) -0.0105(12) -0.0080(12)
C8 0.0498(16) 0.0384(15) 0.0301(13) -0.0124(13) 0.0019(12) -0.0140(11)
C9 0.0360(14) 0.0280(13) 0.0296(13) -0.0082(11) 0.0045(10) -0.0069(10)
C9A 0.0306(12) 0.0212(11) 0.0252(12) -0.0096(10) 0.0033(9) -0.0017(9)
C10 0.0262(12) 0.0231(12) 0.0298(12) -0.0086(10) 0.0023(10) -0.0010(10)
C11 0.0270(12) 0.0226(11) 0.0271(12) -0.0109(9) -0.0015(9) 0.0006(9)
C12 0.0274(13) 0.0320(13) 0.0360(13) -0.0127(10) -0.0008(10) -0.0076(11)
S13 0.0251(3) 0.0316(3) 0.0305(3) -0.0009(2) -0.0014(2) -0.0084(2)
C14 0.0309(13) 0.0301(13) 0.0290(12) -0.0113(10) 0.0010(10) -0.0070(10)
C15 0.0316(13) 0.0261(12) 0.0256(12) -0.0130(10) 0.0024(10) -0.0034(9)
C16 0.0334(14) 0.0379(14) 0.0324(13) -0.0066(11) -0.0053(11) -0.0068(11)
C17 0.0481(17) 0.0467(16) 0.0326(14) -0.0117(13) -0.0103(12) -0.0101(12)
C18 0.0499(17) 0.0369(14) 0.0286(13) -0.0122(13) 0.0015(12) -0.0101(11)
C19 0.0362(14) 0.0286(13) 0.0301(13) -0.0090(11) 0.0046(10) -0.0065(10)
C20 0.0312(13) 0.0248(12) 0.0284(12) -0.0128(10) 0.0026(10) -0.0012(10)
C1' 0.0397(14) 0.0296(13) 0.0302(13) -0.0155(11) -0.0028(11) -0.0045(10)
S2' 0.0362(3) 0.0263(3) 0.0296(3) 0.0021(3) -0.0116(3) -0.0042(2)
C3' 0.0361(14) 0.0423(15) 0.0300(13) -0.0193(12) -0.0061(11) -0.0016(11)
C4' 0.0278(12) 0.0318(13) 0.0226(11) -0.0151(10) -0.0017(9) 0.0001(9)
C5' 0.0243(12) 0.0248(12) 0.0266(12) -0.0070(9) -0.0005(9) 0.0002(9)
C5A' 0.0233(11) 0.0291(12) 0.0213(11) -0.0102(10) 0.0021(9) -0.0020(9)
C6' 0.0277(12) 0.0300(13) 0.0294(12) -0.0086(10) 0.0021(10) -0.0055(10)
C7' 0.0333(13) 0.0397(14) 0.0278(12) -0.0143(11) 0.0015(10) -0.0115(11)
C8' 0.0315(13) 0.0452(15) 0.0269(12) -0.0112(12) -0.0079(10) -0.0041(11)
C9' 0.0278(13) 0.0344(13) 0.0311(13) -0.0062(10) -0.0054(10) -0.0016(10)
C9A' 0.0240(12) 0.0275(12) 0.0262(12) -0.0086(10) -0.0007(9) -0.0023(9)
C10' 0.0288(13) 0.0243(12) 0.0311(12) -0.0069(10) -0.0010(10) -0.0023(10)
C11' 0.0300(12) 0.0272(12) 0.0281(12) -0.0138(10) 0.0014(10) -0.0036(10)
C12' 0.0418(15) 0.0300(13) 0.0316(13) -0.0178(11) -0.0007(11) -0.0043(10)
S13' 0.0374(4) 0.0241(3) 0.0328(3) 0.0024(3) -0.0109(3) -0.0041(2)
C14' 0.0327(13) 0.0373(14) 0.0310(13) -0.0137(11) -0.0048(10) -0.0027(11)
C15' 0.0239(12) 0.0324(13) 0.0259(12) -0.0143(10) 0.0005(9) -0.0037(10)
C16' 0.0280(12) 0.0271(12) 0.0315(13) -0.0091(10) 0.0020(10) -0.0026(10)
C17' 0.0367(14) 0.0394(15) 0.0315(13) -0.0145(12) 0.0010(11) -0.0133(11)
C18' 0.0332(14) 0.0473(16) 0.0291(13) -0.0102(12) -0.0079(11) -0.0069(11)
C19' 0.0304(13) 0.0322(13) 0.0323(13) -0.0050(11) -0.0051(10) -0.0040(11)
C20' 0.0256(12) 0.0295(12) 0.0282(12) -0.0111(10) 0.0006(9) -0.0047(10)
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
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
C1 0.0625(2) 0.7744(2) 0.37938(17) 0.0310(5) Uani d . 1 C
H1A -0.0194 0.7667 0.4212 0.037 Uiso calc R 1 H
H1B 0.0917 0.7046 0.3411 0.037 Uiso calc R 1 H
S2 0.02374(6) 0.92429(6) 0.29699(4) 0.03095(16) Uani d . 1 S
C3 0.1834(2) 0.9186(2) 0.22787(17) 0.0301(5) Uani d . 1 C
H3A 0.1826 1.0061 0.1982 0.036 Uiso calc R 1 H
H3B 0.2522 0.8872 0.2735 0.036 Uiso calc R 1 H
C4 0.2256(2) 0.8381(2) 0.14839(16) 0.0262(5) Uani d . 1 C
C5 0.1350(2) 0.8446(2) 0.08750(16) 0.0278(5) Uani d . 1 C
H5 0.0450 0.8919 0.1009 0.033 Uiso calc R 1 H
C5A 0.1709(2) 0.7833(2) 0.00569(16) 0.0274(5) Uani d . 1 C
C6 0.0774(2) 0.7916(2) -0.05760(17) 0.0337(6) Uani d . 1 C
H6 -0.0127 0.8396 -0.0452 0.040 Uiso calc R 1 H
C7 0.1155(3) 0.7314(3) -0.13625(18) 0.0401(6) Uani d . 1 C
H7 0.0522 0.7385 -0.1788 0.048 Uiso calc R 1 H
C8 0.2487(3) 0.6585(2) -0.15443(18) 0.0390(6) Uani d . 1 C
H8 0.2743 0.6156 -0.2086 0.047 Uiso calc R 1 H
C9 0.3405(3) 0.6490(2) -0.09512(17) 0.0321(5) Uani d . 1 C
H9 0.4299 0.6001 -0.1087 0.039 Uiso calc R 1 H
C9A 0.3053(2) 0.7111(2) -0.01339(16) 0.0262(5) Uani d . 1 C
C10 0.3963(2) 0.7046(2) 0.05039(16) 0.0272(5) Uani d . 1 C
H10 0.4864 0.6570 0.0379 0.033 Uiso calc R 1 H
C11 0.3602(2) 0.7645(2) 0.13012(16) 0.0255(5) Uani d . 1 C
C12 0.4662(2) 0.7505(2) 0.19408(17) 0.0308(5) Uani d . 1 C
H12A 0.4363 0.8208 0.2319 0.037 Uiso calc R 1 H
H12B 0.5484 0.7582 0.1525 0.037 Uiso calc R 1 H
S13 0.50509(6) 0.60161(6) 0.27737(4) 0.03045(16) Uani d . 1 S
C14 0.3461(2) 0.6050(2) 0.34663(16) 0.0296(5) Uani d . 1 C
H14A 0.2774 0.6346 0.3010 0.035 Uiso calc R 1 H
H14B 0.3487 0.5172 0.3766 0.035 Uiso calc R 1 H
C15 0.3014(2) 0.6861(2) 0.42571(16) 0.0274(5) Uani d . 1 C
C16 0.3935(3) 0.6803(2) 0.48764(17) 0.0351(6) Uani d . 1 C
H16 0.4833 0.6313 0.4760 0.042 Uiso calc R 1 H
C17 0.3566(3) 0.7447(3) 0.56554(18) 0.0417(6) Uani d . 1 C
H17 0.4206 0.7401 0.6066 0.050 Uiso calc R 1 H
C18 0.2255(3) 0.8159(2) 0.58328(18) 0.0385(6) Uani d . 1 C
H18 0.1990 0.8592 0.6373 0.046 Uiso calc R 1 H
C19 0.1341(3) 0.8237(2) 0.52230(17) 0.0324(6) Uani d . 1 C
H19 0.0448 0.8737 0.5344 0.039 Uiso calc R 1 H
C20 0.1694(2) 0.7597(2) 0.44275(16) 0.0282(5) Uani d . 1 C
C1' 0.2699(2) 0.0795(2) 0.38326(17) 0.0320(5) Uani d . 1 C
H1'1 0.2026 0.1066 0.3366 0.038 Uiso calc R 1 H
H1'2 0.2560 0.0037 0.4277 0.038 Uiso calc R 1 H
S2' 0.43451(6) 0.03775(6) 0.31786(4) 0.03243(16) Uani d . 1 S
C3' 0.4360(3) 0.1851(2) 0.23969(17) 0.0346(6) Uani d . 1 C
H3'1 0.4030 0.2535 0.2793 0.042 Uiso calc R 1 H
H3'2 0.5294 0.1808 0.2146 0.042 Uiso calc R 1 H
C4' 0.3552(2) 0.2217(2) 0.15450(16) 0.0267(5) Uani d . 1 C
C5' 0.3622(2) 0.1326(2) 0.09905(16) 0.0262(5) Uani d . 1 C
H5' 0.4118 0.0475 0.1190 0.031 Uiso calc R 1 H
C5A' 0.2992(2) 0.1621(2) 0.01424(15) 0.0248(5) Uani d . 1 C
C6' 0.3052(2) 0.0706(2) -0.04316(16) 0.0295(5) Uani d . 1 C
H6' 0.3521 -0.0156 -0.0237 0.035 Uiso calc R 1 H
C7' 0.2441(2) 0.1055(2) -0.12588(17) 0.0324(5) Uani d . 1 C
H7' 0.2485 0.0432 -0.1633 0.039 Uiso calc R 1 H
C8' 0.1747(2) 0.2327(2) -0.15666(17) 0.0342(6) Uani d . 1 C
H8' 0.1339 0.2559 -0.2151 0.041 Uiso calc R 1 H
C9' 0.1658(2) 0.3226(2) -0.10300(17) 0.0321(5) Uani d . 1 C
H9' 0.1181 0.4080 -0.1241 0.038 Uiso calc R 1 H
C9A' 0.2267(2) 0.2905(2) -0.01643(16) 0.0262(5) Uani d . 1 C
C10' 0.2175(2) 0.3800(2) 0.04242(16) 0.0288(5) Uani d . 1 C
H10' 0.1674 0.4652 0.0234 0.035 Uiso calc R 1 H
C11' 0.2779(2) 0.3492(2) 0.12601(16) 0.0278(5) Uani d . 1 C
C12' 0.2571(3) 0.4524(2) 0.18504(17) 0.0332(6) Uani d . 1 C
H12C 0.2711 0.5287 0.1413 0.040 Uiso calc R 1 H
H12D 0.3246 0.4242 0.2316 0.040 Uiso calc R 1 H
S13' 0.09331(6) 0.49385(6) 0.25086(4) 0.03331(16) Uani d . 1 S
C14' 0.0902(2) 0.3462(2) 0.32814(17) 0.0331(6) Uani d . 1 C
H14C -0.0034 0.3512 0.3531 0.040 Uiso calc R 1 H
H14D 0.1225 0.2781 0.2881 0.040 Uiso calc R 1 H
C15' 0.1711(2) 0.3083(2) 0.41332(16) 0.0265(5) Uani d . 1 C
C16' 0.1625(2) 0.3991(2) 0.47021(16) 0.0295(5) Uani d . 1 C
H16' 0.1114 0.4840 0.4515 0.035 Uiso calc R 1 H
C17' 0.2266(2) 0.3677(2) 0.55296(17) 0.0345(6) Uani d . 1 C
H17' 0.2189 0.4305 0.5908 0.041 Uiso calc R 1 H
C18' 0.3020(2) 0.2445(3) 0.58039(18) 0.0362(6) Uani d . 1 C
H18' 0.3459 0.2219 0.6373 0.043 Uiso calc R 1 H
C19' 0.3128(2) 0.1542(2) 0.52413(17) 0.0326(6) Uani d . 1 C
H19' 0.3651 0.0698 0.5430 0.039 Uiso calc R 1 H
C20' 0.2490(2) 0.1840(2) 0.44084(16) 0.0275(5) Uani d . 1 C
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'
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_publ_flag
C20 C1 S2 113.76(16) n
C3 S2 C1 101.63(11) y
C4 C3 S2 117.20(16) n
C5 C4 C11 119.1(2) ?
C5 C4 C3 119.3(2) ?
C11 C4 C3 121.4(2) n
C4 C5 C5A 122.3(2) ?
C5 C5A C6 122.1(2) ?
C5 C5A C9A 118.7(2) ?
C6 C5A C9A 119.2(2) ?
C7 C6 C5A 120.6(2) ?
C6 C7 C8 120.1(2) ?
C9 C8 C7 120.6(2) ?
C8 C9 C9A 121.0(2) ?
C10 C9A C9 123.4(2) ?
C10 C9A C5A 118.1(2) ?
C9 C9A C5A 118.5(2) ?
C11 C10 C9A 122.7(2) ?
C10 C11 C4 119.0(2) ?
C10 C11 C12 118.2(2) ?
C4 C11 C12 122.7(2) n
C11 C12 S13 114.08(16) n
C14 S13 C12 102.37(11) y
C15 C14 S13 117.47(16) n
C16 C15 C20 119.1(2) ?
C16 C15 C14 118.5(2) ?
C20 C15 C14 122.3(2) n
C17 C16 C15 121.3(2) ?
C16 C17 C18 119.6(2) ?
C19 C18 C17 119.7(2) ?
C18 C19 C20 121.7(2) ?
C15 C20 C19 118.6(2) ?
C15 C20 C1 123.4(2) n
C19 C20 C1 118.0(2) ?
C20' C1' S2' 112.79(16) n
C3' S2' C1' 101.59(12) y
C4' C3' S2' 116.56(17) n
C5' C4' C11' 118.7(2) ?
C5' C4' C3' 119.7(2) ?
C11' C4' C3' 121.4(2) n
C4' C5' C5A' 122.8(2) ?
C5' C5A' C6' 123.2(2) ?
C5' C5A' C9A' 118.4(2) ?
C6' C5A' C9A' 118.4(2) ?
C7' C6' C5A' 120.5(2) ?
C6' C7' C8' 120.8(2) ?
C9' C8' C7' 120.2(2) ?
C8' C9' C9A' 120.8(2) ?
C10' C9A' C9' 122.7(2) ?
C10' C9A' C5A' 118.1(2) ?
C9' C9A' C5A' 119.2(2) ?
C11' C10' C9A' 122.8(2) ?
C10' C11' C4' 119.1(2) ?
C10' C11' C12' 118.0(2) ?
C4' C11' C12' 122.8(2) n
C11' C12' S13' 113.19(17) n
C14' S13' C12' 102.00(12) y
C15' C14' S13' 116.21(17) n
C20' C15' C16' 118.5(2) ?
C20' C15' C14' 122.4(2) n
C16' C15' C14' 119.0(2) ?
C17' C16' C15' 121.5(2) ?
C18' C17' C16' 119.7(2) ?
C17' C18' C19' 119.4(2) ?
C18' C19' C20' 121.7(2) ?
C19' C20' C15' 119.2(2) ?
C19' C20' C1' 117.6(2) ?
C15' C20' C1' 123.3(2) n
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C20 1.512(3) y
C1 S2 1.820(3) y
S2 C3 1.809(2) y
C3 C4 1.517(3) y
C4 C5 1.373(3) ?
C4 C11 1.426(3) y
C5 C5A 1.412(3) ?
C5A C6 1.416(3) ?
C5A C9A 1.421(3) ?
C6 C7 1.366(4) ?
C7 C8 1.412(4) ?
C8 C9 1.358(4) ?
C9 C9A 1.416(3) ?
C9A C10 1.407(3) ?
C10 C11 1.377(3) ?
C11 C12 1.513(3) y
C12 S13 1.818(3) y
S13 C14 1.807(2) y
C14 C15 1.516(3) y
C15 C16 1.399(3) ?
C15 C20 1.402(3) y
C16 C17 1.384(4) ?
C17 C18 1.387(4) ?
C18 C19 1.377(4) ?
C19 C20 1.402(3) ?
C1' C20' 1.511(3) y
C1' S2' 1.814(3) y
S2' C3' 1.804(3) y
C3' C4' 1.512(3) y
C4' C5' 1.377(3) ?
C4' C11' 1.429(3) y
C5' C5A' 1.404(3) ?
C5A' C6' 1.422(3) ?
C5A' C9A' 1.426(3) ?
C6' C7' 1.363(3) ?
C7' C8' 1.409(4) ?
C8' C9' 1.361(4) ?
C9' C9A' 1.412(3) ?
C9A' C10' 1.409(3) ?
C10' C11' 1.373(3) ?
C11' C12' 1.512(3) y
C12' S13' 1.809(3) y
S13' C14' 1.805(3) y
C14' C15' 1.512(3) y
C15' C20' 1.401(3) y
C15' C16' 1.402(3) ?
C16' C17' 1.383(3) ?
C17' C18' 1.382(4) ?
C18' C19' 1.386(4) ?
C19' C20' 1.389(3) ?
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_publ_flag
C20 C1 S2 C3 59.09(19) y
C1 S2 C3 C4 78.4(2) y
S2 C3 C4 C5 44.3(3) ?
S2 C3 C4 C11 -141.31(19) n
C11 C4 C5 C5A -1.6(3) ?
C3 C4 C5 C5A 172.9(2) ?
C4 C5 C5A C6 -179.2(2) ?
C4 C5 C5A C9A 0.9(3) ?
C5 C5A C6 C7 179.9(2) ?
C9A C5A C6 C7 -0.2(4) ?
C5A C6 C7 C8 0.9(4) ?
C6 C7 C8 C9 -1.0(4) ?
C7 C8 C9 C9A 0.5(4) ?
C8 C9 C9A C10 -180.0(2) ?
C8 C9 C9A C5A 0.3(3) ?
C5 C5A C9A C10 -0.3(3) ?
C6 C5A C9A C10 179.8(2) ?
C5 C5A C9A C9 179.5(2) ?
C6 C5A C9A C9 -0.4(3) ?
C9 C9A C10 C11 -179.3(2) ?
C5A C9A C10 C11 0.4(3) ?
C9A C10 C11 C4 -1.2(3) ?
C9A C10 C11 C12 179.67(19) ?
C5 C4 C11 C10 1.7(3) ?
C3 C4 C11 C10 -172.7(2) ?
C5 C4 C11 C12 -179.1(2) ?
C3 C4 C11 C12 6.4(3) n
C10 C11 C12 S13 -79.4(2) ?
C4 C11 C12 S13 101.5(2) n
C11 C12 S13 C14 -58.92(19) y
C12 S13 C14 C15 -78.2(2) y
S13 C14 C15 C16 -44.8(3) ?
S13 C14 C15 C20 139.5(2) n
C20 C15 C16 C17 0.6(4) ?
C14 C15 C16 C17 -175.2(2) ?
C15 C16 C17 C18 0.4(4) ?
C16 C17 C18 C19 -1.1(4) ?
C17 C18 C19 C20 0.9(4) ?
C16 C15 C20 C19 -0.8(3) ?
C14 C15 C20 C19 174.8(2) ?
C16 C15 C20 C1 178.8(2) ?
C14 C15 C20 C1 -5.6(3) n
C18 C19 C20 C15 0.0(3) ?
C18 C19 C20 C1 -179.6(2) ?
S2 C1 C20 C15 -102.5(2) n
S2 C1 C20 C19 77.1(2) ?
C20' C1' S2' C3' -60.69(19) y
C1' S2' C3' C4' -74.4(2) y
S2' C3' C4' C5' -44.8(3) ?
S2' C3' C4' C11' 139.3(2) n
C11' C4' C5' C5A' 1.6(3) ?
C3' C4' C5' C5A' -174.4(2) ?
C4' C5' C5A' C6' -179.6(2) ?
C4' C5' C5A' C9A' 1.1(3) ?
C5' C5A' C6' C7' -178.7(2) ?
C9A' C5A' C6' C7' 0.7(3) ?
C5A' C6' C7' C8' 0.4(4) ?
C6' C7' C8' C9' -1.1(4) ?
C7' C8' C9' C9A' 0.6(4) ?
C8' C9' C9A' C10' -178.5(2) ?
C8' C9' C9A' C5A' 0.5(3) ?
C5' C5A' C9A' C10' -2.7(3) ?
C6' C5A' C9A' C10' 178.0(2) ?
C5' C5A' C9A' C9' 178.2(2) ?
C6' C5A' C9A' C9' -1.1(3) ?
C9' C9A' C10' C11' -179.2(2) ?
C5A' C9A' C10' C11' 1.7(3) ?
C9A' C10' C11' C4' 1.0(3) ?
C9A' C10' C11' C12' -178.0(2) ?
C5' C4' C11' C10' -2.6(3) ?
C3' C4' C11' C10' 173.3(2) ?
C5' C4' C11' C12' 176.3(2) ?
C3' C4' C11' C12' -7.8(3) n
C10' C11' C12' S13' 74.4(2) ?
C4' C11' C12' S13' -104.5(2) n
C11' C12' S13' C14' 60.7(2) y
C12' S13' C14' C15' 74.5(2) y
S13' C14' C15' C20' -137.9(2) n
S13' C14' C15' C16' 45.7(3) ?
C20' C15' C16' C17' -1.3(3) ?
C14' C15' C16' C17' 175.3(2) ?
C15' C16' C17' C18' 0.5(4) ?
C16' C17' C18' C19' 0.4(4) ?
C17' C18' C19' C20' -0.4(4) ?
C18' C19' C20' C15' -0.4(4) ?
C18' C19' C20' C1' 178.5(2) ?
C16' C15' C20' C19' 1.2(3) ?
C14' C15' C20' C19' -175.2(2) ?
C16' C15' C20' C1' -177.6(2) ?
C14' C15' C20' C1' 5.9(3) n
S2' C1' C20' C19' -73.0(2) ?
S2' C1' C20' C15' 105.9(2) n