#------------------------------------------------------------------------------
#$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006198.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_2006198
loop_
_publ_author_name
'Llorca, J.'
'Molins, E.'
'Flores-Vela, A.'
'Cruz-S\'anchez, S.'
'Juaristi, E.'
_publ_section_title
;
 4,6,10,12-Tetraphenyl-7,9-dioxa-1,3-dithiacyclododecane
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              816
_journal_page_last               818
_journal_volume                  53
_journal_year                    1997
_chemical_formula_sum            'C32 H32 O2 S2'
_chemical_formula_weight         512.70
_chemical_melting_point          .2735E-271
_chemical_name_systematic
;
4,6,10,12-tetraphenyl-1,3-dithia-7,9-dioxacyclododecane
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_audit_creation_method           SHELXL93
_cell_angle_alpha                90.00
_cell_angle_beta                 106.420(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.179(2)
_cell_length_b                   10.992(2)
_cell_length_c                   16.695(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18
_cell_measurement_theta_min      13
_cell_volume                     2847.9(7)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf-Nonius, 1992)'
_computing_data_reduction        'local program'
_computing_molecular_graphics    'PC-ORTEP (Schmid & Bruggemann, 1990)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       '\w/2\q scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.132
_diffrn_reflns_av_sigmaI/netI    0.1495
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            8214
_diffrn_reflns_theta_max         28.46
_diffrn_reflns_theta_min         2.25
_diffrn_standards_decay_%        0.7
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.213
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.196
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.256
_refine_diff_density_min         -0.251
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.684
_refine_ls_goodness_of_fit_obs   0.807
_refine_ls_hydrogen_treatment    'H atoms riding with group U~iso~'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         7180
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.684
_refine_ls_restrained_S_obs      0.807
_refine_ls_R_factor_all          0.1996
_refine_ls_R_factor_obs          0.0457
_refine_ls_shift/esd_max         0.052
_refine_ls_shift/esd_mean        0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
'calc w = 1/[\s^2^(Fo^2^)+(0.1438P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_wR_factor_all         0.1828
_refine_ls_wR_factor_obs         0.1363
_reflns_number_observed          3030
_reflns_number_total             7180
_reflns_observed_criterion       >2sigma(I)
_[local]_cod_data_source_file    cf1105.cif
_[local]_cod_data_source_block   jm3
_cod_database_code               2006198
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
S1 0.0394(4) 0.0585(5) 0.0522(4) 0.0069(3) 0.0076(3) -0.0026(4)
S3 0.0525(4) 0.0452(4) 0.0579(5) -0.0054(3) 0.0155(3) 0.0002(3)
O7 0.0393(9) 0.0396(10) 0.0495(11) 0.0011(8) 0.0089(8) -0.0027(9)
O9 0.0443(10) 0.0405(10) 0.0490(11) 0.0033(8) 0.0134(8) -0.0031(8)
C2 0.0404(15) 0.065(2) 0.059(2) -0.0113(14) 0.0142(13) -0.005(2)
C4 0.0426(14) 0.0375(14) 0.050(2) -0.0063(11) 0.0139(12) -0.0072(12)
C5 0.0434(14) 0.049(2) 0.052(2) -0.0059(13) 0.0132(12) -0.0116(13)
C6 0.0431(14) 0.0388(14) 0.0439(15) -0.0015(12) 0.0155(11) -0.0021(11)
C8 0.0373(13) 0.0402(15) 0.059(2) -0.0089(11) 0.0190(12) -0.0088(13)
C10 0.0395(13) 0.0415(14) 0.0410(14) 0.0025(11) 0.0081(10) -0.0042(12)
C11 0.0435(14) 0.0454(15) 0.0484(15) -0.0043(12) 0.0128(12) -0.0053(12)
C12 0.0388(13) 0.046(2) 0.048(2) 0.0032(12) 0.0113(11) -0.0005(12)
C41 0.0419(14) 0.050(2) 0.050(2) -0.0042(12) 0.0129(12) -0.0038(13)
C42 0.066(2) 0.061(2) 0.077(2) 0.000(2) 0.005(2) 0.001(2)
C43 0.073(3) 0.099(3) 0.097(3) 0.012(2) -0.006(2) 0.022(3)
C44 0.061(2) 0.137(4) 0.073(3) -0.010(3) -0.012(2) 0.004(3)
C45 0.073(2) 0.101(3) 0.073(3) -0.027(2) 0.003(2) -0.028(2)
C46 0.061(2) 0.060(2) 0.067(2) -0.006(2) 0.012(2) -0.014(2)
C61 0.0415(14) 0.0421(14) 0.0422(14) 0.0032(12) 0.0085(11) -0.0057(12)
C62 0.065(2) 0.051(2) 0.091(3) 0.007(2) 0.026(2) 0.004(2)
C63 0.076(3) 0.063(2) 0.115(3) 0.028(2) 0.017(2) -0.005(2)
C64 0.052(2) 0.087(3) 0.101(3) 0.014(2) 0.024(2) -0.036(2)
C65 0.063(2) 0.093(3) 0.083(3) -0.006(2) 0.041(2) -0.024(2)
C66 0.060(2) 0.058(2) 0.066(2) 0.003(2) 0.034(2) -0.006(2)
C101 0.0489(15) 0.0425(15) 0.0438(15) 0.0017(12) 0.0138(12) 0.0006(12)
C102 0.056(2) 0.050(2) 0.062(2) -0.0017(14) 0.0116(15) -0.0137(14)
C103 0.071(2) 0.070(2) 0.066(2) -0.018(2) 0.020(2) -0.024(2)
C104 0.110(3) 0.052(2) 0.079(3) -0.018(2) 0.037(2) -0.008(2)
C105 0.117(3) 0.045(2) 0.099(3) 0.019(2) 0.036(3) 0.019(2)
C106 0.070(2) 0.049(2) 0.080(2) 0.005(2) 0.016(2) 0.012(2)
C121 0.0398(14) 0.049(2) 0.055(2) -0.0085(13) 0.0055(13) 0.0019(14)
C122 0.059(2) 0.069(2) 0.061(2) -0.003(2) 0.019(2) 0.005(2)
C123 0.082(3) 0.108(3) 0.063(2) -0.026(2) 0.031(2) 0.000(2)
C124 0.096(3) 0.098(3) 0.064(2) -0.033(3) 0.006(2) 0.024(2)
C125 0.091(3) 0.080(3) 0.083(3) -0.003(2) 0.002(2) 0.032(2)
C126 0.065(2) 0.064(2) 0.073(2) 0.005(2) 0.009(2) 0.017(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
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
S1 0.26356(4) -0.18270(7) 0.70732(5) 0.0511(2) Uani d . 1 S
S3 0.21256(5) 0.05378(7) 0.77717(5) 0.0519(2) Uani d . 1 S
O7 0.04235(11) -0.1812(2) 0.82407(11) 0.0436(4) Uani d . 1 O
O9 0.01472(11) -0.2336(2) 0.68298(11) 0.0445(4) Uani d . 1 O
C2 0.2905(2) -0.0276(3) 0.7398(2) 0.0548(8) Uani d . 1 C
H2A 0.3447(2) -0.0280(3) 0.7836(2) 0.051(2) Uiso calc R 1 H
H2B 0.2998(2) 0.0169(3) 0.6929(2) 0.051(2) Uiso calc R 1 H
C4 0.2053(2) -0.0433(2) 0.8635(2) 0.0432(6) Uani d . 1 C
H4 0.1993(2) -0.1275(2) 0.8433(2) 0.051(2) Uiso calc R 1 H
C5 0.1228(2) -0.0098(3) 0.8856(2) 0.0482(7) Uani d . 1 C
H5A 0.1244(2) -0.0462(3) 0.9389(2) 0.051(2) Uiso calc R 1 H
H5B 0.1208(2) 0.0778(3) 0.8918(2) 0.051(2) Uiso calc R 1 H
C6 0.0411(2) -0.0512(2) 0.8206(2) 0.0413(6) Uani d . 1 C
H6 0.0442(2) -0.0257(2) 0.7653(2) 0.051(2) Uiso calc R 1 H
C8 -0.0144(2) -0.2372(2) 0.7545(2) 0.0445(6) Uani d . 1 C
H8A -0.0700(2) -0.1972(2) 0.7424(2) 0.051(2) Uiso calc R 1 H
H8B -0.0224(2) -0.3214(2) 0.7681(2) 0.051(2) Uiso calc R 1 H
C10 0.0788(2) -0.3230(2) 0.6813(2) 0.0413(6) Uani d . 1 C
H10 0.1244(2) -0.3217(2) 0.7344(2) 0.051(2) Uiso calc R 1 H
C11 0.1157(2) -0.2841(2) 0.6108(2) 0.0458(6) Uani d . 1 C
H11A 0.0691(2) -0.2793(2) 0.5594(2) 0.051(2) Uiso calc R 1 H
H11B 0.1555(2) -0.3461(2) 0.6034(2) 0.051(2) Uiso calc R 1 H
C12 0.1625(2) -0.1616(2) 0.6258(2) 0.0447(6) Uani d . 1 C
H12 0.1269(2) -0.1047(2) 0.6469(2) 0.051(2) Uiso calc R 1 H
C41 0.2855(2) -0.0366(3) 0.9367(2) 0.0473(7) Uani d . 1 C
C42 0.3322(2) -0.1411(3) 0.9642(2) 0.0707(9) Uani d . 1 C
H42 0.3144(2) -0.2144(3) 0.9369(2) 0.097(3) Uiso calc R 1 H
C43 0.4052(3) -0.1386(5) 1.0320(3) 0.0960(13) Uani d . 1 C
H43 0.4366(3) -0.2094(5) 1.0493(3) 0.097(3) Uiso calc R 1 H
C44 0.4307(3) -0.0324(5) 1.0731(3) 0.0968(14) Uani d . 1 C
H44 0.4790(3) -0.0307(5) 1.1192(3) 0.097(3) Uiso calc R 1 H
C45 0.3855(3) 0.0718(4) 1.0468(2) 0.0860(12) Uani d . 1 C
H45 0.4034(3) 0.1444(4) 1.0750(2) 0.097(3) Uiso calc R 1 H
C46 0.3131(2) 0.0704(3) 0.9782(2) 0.0644(9) Uani d . 1 C
H46 0.2831(2) 0.1422(3) 0.9603(2) 0.097(3) Uiso calc R 1 H
C61 -0.0392(2) 0.0028(2) 0.8357(2) 0.0426(6) Uani d . 1 C
C62 -0.0608(2) 0.1214(3) 0.8128(2) 0.0681(9) Uani d . 1 C
H62 -0.0262(2) 0.1669(3) 0.7880(2) 0.097(3) Uiso calc R 1 H
C63 -0.1338(3) 0.1735(4) 0.8263(3) 0.0868(12) Uani d . 1 C
H63 -0.1471(3) 0.2542(4) 0.8114(3) 0.097(3) Uiso calc R 1 H
C64 -0.1859(2) 0.1083(4) 0.8609(3) 0.0796(12) Uani d . 1 C
H64 -0.2351(2) 0.1437(4) 0.8690(3) 0.097(3) Uiso calc R 1 H
C65 -0.1658(2) -0.0090(4) 0.8837(2) 0.0751(11) Uani d . 1 C
H65 -0.2015(2) -0.0542(4) 0.9073(2) 0.097(3) Uiso calc R 1 H
C66 -0.0921(2) -0.0617(3) 0.8719(2) 0.0580(8) Uani d . 1 C
H66 -0.0782(2) -0.1416(3) 0.8887(2) 0.097(3) Uiso calc R 1 H
C101 0.0409(2) -0.4494(2) 0.6655(2) 0.0449(6) Uani d . 1 C
C102 -0.0428(2) -0.4682(3) 0.6160(2) 0.0570(8) Uani d . 1 C
H102 -0.0771(2) -0.4016(3) 0.5938(2) 0.097(3) Uiso calc R 1 H
C103 -0.0761(2) -0.5844(3) 0.5989(2) 0.0687(9) Uani d . 1 C
H103 -0.1324(2) -0.5950(3) 0.5659(2) 0.097(3) Uiso calc R 1 H
C104 -0.0271(3) -0.6825(3) 0.6302(2) 0.0783(11) Uani d . 1 C
H104 -0.0495(3) -0.7605(3) 0.6186(2) 0.097(3) Uiso calc R 1 H
C105 0.0554(3) -0.6662(3) 0.6787(3) 0.0859(12) Uani d . 1 C
H105 0.0893(3) -0.7336(3) 0.7000(3) 0.097(3) Uiso calc R 1 H
C106 0.0897(2) -0.5492(3) 0.6969(2) 0.0673(9) Uani d . 1 C
H106 0.1459(2) -0.5393(3) 0.7304(2) 0.097(3) Uiso calc R 1 H
C121 0.1753(2) -0.1086(3) 0.5466(2) 0.0495(7) Uani d . 1 C
C122 0.2300(2) -0.1605(3) 0.5058(2) 0.0629(8) Uani d . 1 C
H122 0.2631(2) -0.2276(3) 0.5292(2) 0.097(3) Uiso calc R 1 H
C123 0.2361(3) -0.1139(4) 0.4307(2) 0.0821(11) Uani d . 1 C
H123 0.2727(3) -0.1506(4) 0.4038(2) 0.097(3) Uiso calc R 1 H
C124 0.1893(3) -0.0152(4) 0.3961(3) 0.0896(13) Uani d . 1 C
H124 0.1937(3) 0.0157(4) 0.3456(3) 0.097(3) Uiso calc R 1 H
C125 0.1358(3) 0.0385(4) 0.4354(3) 0.0894(13) Uani d . 1 C
H125 0.1037(3) 0.1063(4) 0.4117(3) 0.097(3) Uiso calc R 1 H
C126 0.1289(2) -0.0074(3) 0.5109(2) 0.0695(9) Uani d . 1 C
H126 0.0926(2) 0.0306(3) 0.5376(2) 0.097(3) Uiso calc R 1 H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
S S 0.1246 0.1234 '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'
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'
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
C2 S1 C12 101.19(13) y
C2 S3 C4 101.02(14) y
C8 O7 C6 114.0(2) y
C8 O9 C10 114.6(2) y
S3 C2 S1 116.2(2) y
C41 C4 C5 113.7(2) ?
C41 C4 S3 112.2(2) ?
C5 C4 S3 107.8(2) y
C6 C5 C4 113.4(2) y
O7 C6 C61 112.8(2) ?
O7 C6 C5 105.7(2) y
C61 C6 C5 112.2(2) ?
O7 C8 O9 113.1(2) y
O9 C10 C101 111.9(2) ?
O9 C10 C11 105.5(2) y
C101 C10 C11 110.6(2) ?
C10 C11 C12 113.8(2) y
C121 C12 C11 112.3(2) ?
C121 C12 S1 112.7(2) ?
C11 C12 S1 108.0(2) y
C42 C41 C46 118.4(3) ?
C42 C41 C4 119.5(3) ?
C46 C41 C4 122.1(3) ?
C41 C42 C43 121.0(4) ?
C44 C43 C42 119.8(4) ?
C43 C44 C45 120.1(4) ?
C44 C45 C46 120.5(4) ?
C45 C46 C41 120.2(4) ?
C62 C61 C66 118.1(3) ?
C62 C61 C6 119.2(3) ?
C66 C61 C6 122.7(2) ?
C63 C62 C61 120.4(4) ?
C62 C63 C64 120.8(4) ?
C65 C64 C63 119.6(3) ?
C66 C65 C64 120.2(4) ?
C65 C66 C61 120.8(3) ?
C102 C101 C106 118.0(3) ?
C102 C101 C10 121.3(2) ?
C106 C101 C10 120.6(3) ?
C103 C102 C101 121.1(3) ?
C104 C103 C102 120.3(3) ?
C103 C104 C105 119.5(3) ?
C106 C105 C104 120.7(3) ?
C105 C106 C101 120.3(3) ?
C122 C121 C126 117.8(3) ?
C122 C121 C12 122.4(3) ?
C126 C121 C12 119.7(3) ?
C121 C122 C123 120.8(3) ?
C124 C123 C122 120.5(4) ?
C125 C124 C123 119.8(4) ?
C124 C125 C126 120.3(4) ?
C125 C126 C121 120.7(4) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
S1 C2 1.804(3) y
S1 C12 1.822(3) y
S3 C2 1.796(3) y
S3 C4 1.823(3) y
O7 C8 1.403(3) y
O7 C6 1.430(3) y
O9 C8 1.404(3) y
O9 C10 1.434(3) y
C4 C41 1.512(4) ?
C4 C5 1.527(4) y
C5 C6 1.524(4) y
C6 C61 1.514(4) ?
C10 C101 1.511(4) ?
C10 C11 1.523(4) y
C11 C12 1.530(4) y
C12 C121 1.513(4) ?
C41 C42 1.381(4) ?
C41 C46 1.374(4) ?
C42 C43 1.385(5) ?
C43 C44 1.358(6) ?
C44 C45 1.362(6) ?
C45 C46 1.388(5) ?
C61 C62 1.376(4) ?
C61 C66 1.375(4) ?
C62 C63 1.388(5) ?
C63 C64 1.353(6) ?
C64 C65 1.358(5) ?
C65 C66 1.389(4) ?
C101 C102 1.388(4) ?
C101 C106 1.367(4) ?
C102 C103 1.384(4) ?
C103 C104 1.353(5) ?
C104 C105 1.363(5) ?
C105 C106 1.400(5) ?
C121 C122 1.384(4) ?
C121 C126 1.380(4) ?
C122 C123 1.383(5) ?
C123 C124 1.356(6) ?
C124 C125 1.360(6) ?
C125 C126 1.391(6) ?
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
C4 S3 C2 S1 58.2(2) y
C12 S1 C2 S3 58.5(2) y
C2 S3 C4 C41 71.2(2) ?
C2 S3 C4 C5 -162.9(2) y
C41 C4 C5 C6 -163.2(2) ?
S3 C4 C5 C6 71.8(3) y
C8 O7 C6 C61 73.4(3) ?
C8 O7 C6 C5 -163.7(2) y
C4 C5 C6 O7 67.3(3) y
C4 C5 C6 C61 -169.4(2) ?
C6 O7 C8 O9 74.9(3) y
C10 O9 C8 O7 79.4(3) y
C8 O9 C10 C101 72.7(3) ?
C8 O9 C10 C11 -167.0(2) y
O9 C10 C11 C12 64.0(3) y
C101 C10 C11 C12 -174.8(2) ?
C10 C11 C12 C121 -163.4(2) ?
C10 C11 C12 S1 71.8(2) y
C2 S1 C12 C121 73.4(2) ?
C2 S1 C12 C11 -161.9(2) y
C5 C4 C41 C42 116.5(3) ?
S3 C4 C41 C42 -120.9(3) ?
C5 C4 C41 C46 -62.2(4) ?
S3 C4 C41 C46 60.4(3) ?
C46 C41 C42 C43 -0.2(5) ?
C4 C41 C42 C43 -178.9(3) ?
C41 C42 C43 C44 1.2(7) ?
C42 C43 C44 C45 -1.2(7) ?
C43 C44 C45 C46 0.3(7) ?
C44 C45 C46 C41 0.7(6) ?
C42 C41 C46 C45 -0.8(5) ?
C4 C41 C46 C45 177.9(3) ?
O7 C6 C61 C62 -162.8(3) ?
C5 C6 C61 C62 78.0(3) ?
O7 C6 C61 C66 17.5(4) ?
C5 C6 C61 C66 -101.7(3) ?
C66 C61 C62 C63 0.1(5) ?
C6 C61 C62 C63 -179.6(3) ?
C61 C62 C63 C64 -1.1(6) ?
C62 C63 C64 C65 1.0(6) ?
C63 C64 C65 C66 0.2(6) ?
C64 C65 C66 C61 -1.2(5) ?
C62 C61 C66 C65 1.1(5) ?
C6 C61 C66 C65 -179.2(3) ?
O9 C10 C101 C102 32.4(4) ?
C11 C10 C101 C102 -84.8(3) ?
O9 C10 C101 C106 -150.5(3) ?
C11 C10 C101 C106 92.3(3) ?
C106 C101 C102 C103 0.2(5) ?
C10 C101 C102 C103 177.4(3) ?
C101 C102 C103 C104 -0.4(5) ?
C102 C103 C104 C105 0.1(6) ?
C103 C104 C105 C106 0.3(6) ?
C104 C105 C106 C101 -0.5(6) ?
C102 C101 C106 C105 0.2(5) ?
C10 C101 C106 C105 -177.0(3) ?
C11 C12 C121 C122 -68.0(3) ?
S1 C12 C121 C122 54.2(3) ?
C11 C12 C121 C126 109.3(3) ?
S1 C12 C121 C126 -128.4(3) ?
C126 C121 C122 C123 -1.5(5) ?
C12 C121 C122 C123 175.9(3) ?
C121 C122 C123 C124 0.8(5) ?
C122 C123 C124 C125 0.0(6) ?
C123 C124 C125 C126 0.0(6) ?
C124 C125 C126 C121 -0.7(6) ?
C122 C121 C126 C125 1.4(5) ?
C12 C121 C126 C125 -176.1(3) ?