#------------------------------------------------------------------------------
#$Date: 2022-03-30 11:59:30 +0300 (Wed, 30 Mar 2022) $
#$Revision: 274118 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/49/8104955.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_8104955
loop_
_publ_author_name
'Dong, Le'
'Guo, Ya-Fei'
'Ma, Jun-Ying'
'Wang, Jun-Ling'
'Feng, Shu-Xiao'
'Huo, Hui-Kang'
_publ_section_title
;
 Crystal structure of
 (E)-3-((4-(tert-butyl)phenyl)thio)-4-hydroxypent-3-en-2-one, C15H20O2S
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              37
_journal_page_last               39
_journal_paper_doi               10.1515/ncrs-2021-0365
_journal_volume                  237
_journal_year                    2022
_chemical_formula_moiety         'C15 H20 O2 S'
_chemical_formula_sum            'C15 H20 O2 S'
_chemical_formula_weight         264.37
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_cell_angle_alpha                90
_cell_angle_beta                 104.375(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.8520(8)
_cell_length_b                   10.5864(8)
_cell_length_c                   11.2202(7)
_cell_measurement_reflns_used    4504
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.7640
_cell_measurement_theta_min      4.1480
_cell_volume                     1478.79(18)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0584
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.877
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -20.00  15.00   1.00    4.12    --  -13.80 -99.00 -90.00   35
  2  ω    -17.00  16.00   1.00    4.12    --  -13.80 -99.00  90.00   33
  3  ω    -36.00   5.00   1.00    4.12    --   15.21 -57.00 -90.00   41
  4  ω     42.00  88.00   1.00    4.12    --   15.21-178.00  60.00   46
  5  ω     -2.00  48.00   1.00    4.12    --   15.21  57.00 -90.00   50
  6  ω    -48.00  34.00   1.00    4.12    --   15.21 -77.00  60.00   82
  7  ω    -49.00  34.00   1.00    4.12    --   15.21 -38.00 120.00   83
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Single source at offset/far, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0465386000
_diffrn_orient_matrix_UB_12      0.0360674000
_diffrn_orient_matrix_UB_13      -0.0000951000
_diffrn_orient_matrix_UB_21      0.0259126000
_diffrn_orient_matrix_UB_22      0.0551577000
_diffrn_orient_matrix_UB_23      -0.0141459000
_diffrn_orient_matrix_UB_31      -0.0202266000
_diffrn_orient_matrix_UB_32      -0.0123358000
_diffrn_orient_matrix_UB_33      -0.0636717000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_unetI/netI     0.0312
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.877
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11385
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.877
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.438
_diffrn_reflns_theta_min         3.379
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.212
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70055
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.187
_exptl_crystal_description       block
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.296
_refine_diff_density_min         -0.453
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         3265
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0820
_refine_ls_R_factor_gt           0.0655
_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)+(0.0948P)²+0.5133P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1646
_refine_ls_wR_factor_ref         0.1781
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2549
_reflns_number_total             3265
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_j_ncrs-2021-0365_suppl.cif
_cod_data_source_block           benliufen
_cod_original_cell_volume        1478.78(18)
_cod_database_code               8104955
_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_max   0.951
_shelx_estimated_absorpt_t_min   0.945
_reflns_odcompleteness_completeness 99.65
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.30
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C13-C12 \\sim C14-C12 \\sim C15-C12
 with sigma of 0.02
 C14-C13 \\sim C15-C13 \\sim C15-C14
 with sigma of 0.02
 C13A-C12 \\sim C14A-C12 \\sim C15A-C12
 with sigma of 0.02
 C14A-C13A \\sim C15A-C13A \\sim C15A-C14A
 with sigma of 0.02
3. Rigid bond restraints
 C13, C14, C15
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C13) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C14) \\sim Ueq: with sigma of
0.1 and sigma for terminal atoms of 0.2
Uanis(C13) = Uanis(C13A)
Uanis(C15) = Uanis(C15A)
Uanis(C14) = Uanis(C14A)
5. Others
 Sof(C15A)=Sof(H15D)=Sof(H15E)=Sof(H15F)=Sof(C13A)=Sof(H13D)=Sof(H13E)=
 Sof(H13F)=Sof(C14A)=Sof(H14D)=Sof(H14E)=Sof(H14F)=1-FVAR(1)
 Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(H13C)=Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(H14C)=
 Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(H15C)=FVAR(1)
6.a Riding coordinates:
 O1(H1)
6.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C10(H10), C11(H11)
6.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C),
 C15(H15A,H15B,H15C), C15A(H15D,H15E,H15F), C13A(H13D,H13E,H13F), C14A(H14D,
 H14E,H14F)
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_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
S1 S 0.63034(5) 0.80321(7) 0.49264(6) 0.0609(3) Uani 1 1 d . . . . .
O1 O 0.38156(15) 0.8078(2) 0.6385(2) 0.0758(6) Uani 1 1 d . . . . .
H1 H 0.4125 0.9026 0.6875 0.114 Uiso 1 1 d R U . . .
O2 O 0.50260(16) 0.97776(19) 0.73228(18) 0.0731(6) Uani 1 1 d . . . . .
C1 C 0.4173(3) 0.6610(3) 0.4957(3) 0.0778(8) Uani 1 1 d . . . . .
H1A H 0.4651 0.5925 0.5277 0.117 Uiso 1 1 calc R U . . .
H1B H 0.4224 0.6808 0.4138 0.117 Uiso 1 1 calc R U . . .
H1C H 0.3449 0.6369 0.4939 0.117 Uiso 1 1 calc R U . . .
C2 C 0.44780(18) 0.7745(2) 0.5763(2) 0.0541(6) Uani 1 1 d . . . . .
C3 C 0.54415(17) 0.8414(2) 0.5865(2) 0.0462(5) Uani 1 1 d . . . . .
C4 C 0.56855(19) 0.9438(2) 0.6692(2) 0.0536(6) Uani 1 1 d . . . . .
C5 C 0.6696(2) 1.0182(3) 0.6908(3) 0.0818(9) Uani 1 1 d . . . . .
H5A H 0.6597 1.0980 0.7272 0.123 Uiso 1 1 calc R U . . .
H5B H 0.6878 1.0322 0.6139 0.123 Uiso 1 1 calc R U . . .
H5C H 0.7265 0.9724 0.7453 0.123 Uiso 1 1 calc R U . . .
C6 C 0.71536(16) 0.6827(2) 0.57366(19) 0.0416(5) Uani 1 1 d . . . . .
C7 C 0.70896(17) 0.6326(2) 0.68557(19) 0.0457(5) Uani 1 1 d . . . . .
H7 H 0.6580 0.6631 0.7245 0.055 Uiso 1 1 calc R U . . .
C8 C 0.77863(17) 0.5368(2) 0.73980(19) 0.0452(5) Uani 1 1 d . . . . .
H8 H 0.7739 0.5053 0.8156 0.054 Uiso 1 1 calc R U . . .
C9 C 0.85475(15) 0.4867(2) 0.68514(19) 0.0415(5) Uani 1 1 d . . . . .
C10 C 0.85970(18) 0.5392(2) 0.5729(2) 0.0519(6) Uani 1 1 d . . . . .
H10 H 0.9104 0.5087 0.5337 0.062 Uiso 1 1 calc R U . . .
C11 C 0.79198(18) 0.6349(2) 0.5182(2) 0.0508(6) Uani 1 1 d . . . . .
H11 H 0.7977 0.6677 0.4432 0.061 Uiso 1 1 calc R U . . .
C12 C 0.92933(19) 0.3783(2) 0.7442(2) 0.0554(6) Uani 1 1 d D . . . .
C13 C 0.9882(5) 0.4224(6) 0.8811(5) 0.0864(13) Uani 0.567(3) 1 d D U P A 1
H13A H 0.9353 0.4431 0.9251 0.130 Uiso 0.567(3) 1 calc R U P A 1
H13B H 1.0317 0.4953 0.8773 0.130 Uiso 0.567(3) 1 calc R U P A 1
H13C H 1.0329 0.3551 0.9227 0.130 Uiso 0.567(3) 1 calc R U P A 1
C14 C 1.0205(5) 0.3530(6) 0.6856(6) 0.0844(13) Uani 0.567(3) 1 d D U P A 1
H14A H 1.0590 0.4300 0.6820 0.127 Uiso 0.567(3) 1 calc R U P A 1
H14B H 0.9925 0.3211 0.6038 0.127 Uiso 0.567(3) 1 calc R U P A 1
H14C H 1.0681 0.2917 0.7335 0.127 Uiso 0.567(3) 1 calc R U P A 1
C15 C 0.8667(4) 0.2628(5) 0.7556(7) 0.0921(19) Uani 0.567(3) 1 d D U P A 1
H15A H 0.9145 0.1981 0.7971 0.138 Uiso 0.567(3) 1 calc R U P A 1
H15B H 0.8299 0.2336 0.6751 0.138 Uiso 0.567(3) 1 calc R U P A 1
H15C H 0.8151 0.2820 0.8019 0.138 Uiso 0.567(3) 1 calc R U P A 1
C15A C 0.8965(6) 0.3143(7) 0.8474(9) 0.0921(19) Uani 0.433(3) 1 d D . P A 2
H15D H 0.8241 0.2842 0.8192 0.138 Uiso 0.433(3) 1 calc R U P A 2
H15E H 0.9008 0.3731 0.9136 0.138 Uiso 0.433(3) 1 calc R U P A 2
H15F H 0.9436 0.2443 0.8758 0.138 Uiso 0.433(3) 1 calc R U P A 2
C13A C 1.0427(5) 0.4211(8) 0.7740(8) 0.0864(13) Uani 0.433(3) 1 d D . P A 2
H13D H 1.0543 0.4817 0.8395 0.130 Uiso 0.433(3) 1 calc R U P A 2
H13E H 1.0579 0.4592 0.7026 0.130 Uiso 0.433(3) 1 calc R U P A 2
H13F H 1.0893 0.3499 0.7991 0.130 Uiso 0.433(3) 1 calc R U P A 2
C14A C 0.9188(6) 0.2733(7) 0.6380(7) 0.0844(13) Uani 0.433(3) 1 d D . P A 2
H14D H 0.9707 0.2077 0.6660 0.127 Uiso 0.433(3) 1 calc R U P A 2
H14E H 0.9316 0.3118 0.5655 0.127 Uiso 0.433(3) 1 calc R U P A 2
H14F H 0.8479 0.2378 0.6192 0.127 Uiso 0.433(3) 1 calc R U P A 2
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'
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'
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
C3 S1 C6 104.97(10) . .
C2 O1 H1 107.5 . .
C4 O2 H1 104.2 . .
H1A C1 H1B 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
C2 C1 H1A 109.5 . .
C2 C1 H1B 109.5 . .
C2 C1 H1C 109.5 . .
O1 C2 C1 116.2(2) . .
O1 C2 C3 120.6(2) . .
C3 C2 C1 123.1(2) . .
C2 C3 S1 120.61(19) . .
C2 C3 C4 119.2(2) . .
C4 C3 S1 120.11(18) . .
O2 C4 C3 120.6(2) . .
O2 C4 C5 115.6(3) . .
C3 C4 C5 123.9(2) . .
C4 C5 H5A 109.5 . .
C4 C5 H5B 109.5 . .
C4 C5 H5C 109.5 . .
H5A C5 H5B 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
C7 C6 S1 124.88(16) . .
C7 C6 C11 118.5(2) . .
C11 C6 S1 116.64(16) . .
C6 C7 H7 120.0 . .
C6 C7 C8 120.00(19) . .
C8 C7 H7 120.0 . .
C7 C8 H8 118.8 . .
C9 C8 C7 122.39(19) . .
C9 C8 H8 118.8 . .
C8 C9 C10 116.38(19) . .
C8 C9 C12 121.97(19) . .
C10 C9 C12 121.65(19) . .
C9 C10 H10 118.9 . .
C11 C10 C9 122.1(2) . .
C11 C10 H10 118.9 . .
C6 C11 H11 119.7 . .
C10 C11 C6 120.6(2) . .
C10 C11 H11 119.7 . .
C9 C12 C13 107.0(3) . .
C9 C12 C14A 105.5(3) . .
C14 C12 C9 114.5(3) . .
C14 C12 C13 103.7(3) . .
C15 C12 C9 111.0(3) . .
C15 C12 C13 107.1(4) . .
C15 C12 C14 112.8(4) . .
C15A C12 C9 114.1(3) . .
C15A C12 C14A 105.8(4) . .
C13A C12 C9 110.0(3) . .
C13A C12 C15A 114.6(5) . .
C13A C12 C14A 105.9(4) . .
C12 C13 H13A 109.5 . .
C12 C13 H13B 109.5 . .
C12 C13 H13C 109.5 . .
H13A C13 H13B 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C12 C14 H14A 109.5 . .
C12 C14 H14B 109.5 . .
C12 C14 H14C 109.5 . .
H14A C14 H14B 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C12 C15 H15A 109.5 . .
C12 C15 H15B 109.5 . .
C12 C15 H15C 109.5 . .
H15A C15 H15B 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C12 C15A H15D 109.5 . .
C12 C15A H15E 109.5 . .
C12 C15A H15F 109.5 . .
H15D C15A H15E 109.5 . .
H15D C15A H15F 109.5 . .
H15E C15A H15F 109.5 . .
C12 C13A H13D 109.5 . .
C12 C13A H13E 109.5 . .
C12 C13A H13F 109.5 . .
H13D C13A H13E 109.5 . .
H13D C13A H13F 109.5 . .
H13E C13A H13F 109.5 . .
C12 C14A H14D 109.5 . .
C12 C14A H14E 109.5 . .
C12 C14A H14F 109.5 . .
H14D C14A H14E 109.5 . .
H14D C14A H14F 109.5 . .
H14E C14A H14F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 C3 1.755(2) .
S1 C6 1.776(2) .
O1 H1 1.1660 .
O1 C2 1.277(3) .
O2 H1 1.3922 .
O2 C4 1.283(3) .
C1 H1A 0.9600 .
C1 H1B 0.9600 .
C1 H1C 0.9600 .
C1 C2 1.496(4) .
C2 C3 1.407(3) .
C3 C4 1.410(3) .
C4 C5 1.486(4) .
C5 H5A 0.9600 .
C5 H5B 0.9600 .
C5 H5C 0.9600 .
C6 C7 1.384(3) .
C6 C11 1.385(3) .
C7 H7 0.9300 .
C7 C8 1.389(3) .
C8 H8 0.9300 .
C8 C9 1.383(3) .
C9 C10 1.392(3) .
C9 C12 1.536(3) .
C10 H10 0.9300 .
C10 C11 1.376(3) .
C11 H11 0.9300 .
C12 C13 1.603(6) .
C12 C14 1.503(6) .
C12 C15 1.488(6) .
C12 C15A 1.490(8) .
C12 C13A 1.482(7) .
C12 C14A 1.611(7) .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C15A H15D 0.9600 .
C15A H15E 0.9600 .
C15A H15F 0.9600 .
C13A H13D 0.9600 .
C13A H13E 0.9600 .
C13A H13F 0.9600 .
C14A H14D 0.9600 .
C14A H14E 0.9600 .
C14A H14F 0.9600 .
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 O2 1.17 1.39 2.440(3) 144.9 .
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
S1 C3 C4 O2 175.35(18) . . . .
S1 C3 C4 C5 -5.2(3) . . . .
S1 C6 C7 C8 178.91(17) . . . .
S1 C6 C11 C10 -178.47(19) . . . .
O1 C2 C3 S1 -175.17(18) . . . .
O1 C2 C3 C4 1.9(3) . . . .
C1 C2 C3 S1 5.9(3) . . . .
C1 C2 C3 C4 -177.0(2) . . . .
C2 C3 C4 O2 -1.8(3) . . . .
C2 C3 C4 C5 177.7(2) . . . .
C3 S1 C6 C7 1.1(2) . . . .
C3 S1 C6 C11 179.82(18) . . . .
C6 S1 C3 C2 -87.6(2) . . . .
C6 S1 C3 C4 95.32(18) . . . .
C6 C7 C8 C9 -1.0(3) . . . .
C7 C6 C11 C10 0.4(4) . . . .
C7 C8 C9 C10 1.2(3) . . . .
C7 C8 C9 C12 -178.3(2) . . . .
C8 C9 C10 C11 -0.7(3) . . . .
C8 C9 C12 C13 -54.4(3) . . . .
C8 C9 C12 C14 -168.7(3) . . . .
C8 C9 C12 C15 62.1(4) . . . .
C8 C9 C12 C15A 13.1(5) . . . .
C8 C9 C12 C13A -117.3(4) . . . .
C8 C9 C12 C14A 128.8(4) . . . .
C9 C10 C11 C6 -0.1(4) . . . .
C10 C9 C12 C13 126.2(3) . . . .
C10 C9 C12 C14 11.8(4) . . . .
C10 C9 C12 C15 -117.4(4) . . . .
C10 C9 C12 C15A -166.4(4) . . . .
C10 C9 C12 C13A 63.2(4) . . . .
C10 C9 C12 C14A -50.7(4) . . . .
C11 C6 C7 C8 0.2(3) . . . .
C12 C9 C10 C11 178.8(2) . . . .
