#------------------------------------------------------------------------------
#$Date: 2023-07-05 13:25:03 +0300 (Wed, 05 Jul 2023) $
#$Revision: 284926 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/88/1568817.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_1568817
loop_
_publ_author_name
'Gorenskaia, Elena'
'Potter, Jarred'
'Korb, Marcus'
'Lambert, Colin'
'Low, Paul J.'
_publ_section_title
;
 Exploring relationships between chemical structure and molecular
 conductance: from α,ω-functionalised oligoynes to molecular
 circuits.
;
_journal_issue                   25
_journal_name_full               Nanoscale
_journal_page_first              10573
_journal_page_last               10583
_journal_paper_doi               10.1039/d3nr01034a
_journal_volume                  15
_journal_year                    2023
_chemical_formula_moiety         '0.5(C28 H28 O2 S2)'
_chemical_formula_sum            'C14 H14 O S'
_chemical_formula_weight         230.31
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2023-01-12
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-02-24 deposited with the CCDC.	2023-04-06 downloaded from the CCDC.
;
_cell_angle_alpha                94.6200(10)
_cell_angle_beta                 98.4700(10)
_cell_angle_gamma                110.8710(10)
_cell_formula_units_Z            4
_cell_length_a                   7.39700(10)
_cell_length_b                   9.82200(10)
_cell_length_c                   18.7581(3)
_cell_measurement_reflns_used    16859
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      74.9370
_cell_measurement_theta_min      4.8010
_cell_volume                     1246.41(3)
_computing_cell_refinement       'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     24.00 118.00   0.50    0.10    --   46.32  77.00-120.00  188
  2  ω     89.00 177.00   0.50    0.20    --  102.29  15.00-120.00  176
  3  ω     24.00 118.00   0.50    0.10    --   46.32  77.00  60.00  188
  4  ω     90.00 174.00   0.50    0.20    --  102.29  45.00 150.00  168
  5  ω     24.00  70.00   0.50    0.10    --   46.32  77.00 150.00   92
  6  ω    -69.00  26.00   0.50    0.10    --  -46.32  77.00 -60.00  190
  7  ω    -43.00  27.00   0.50    0.10    --  -46.32  38.00 -90.00  140
  8  ω    -43.00  27.00   0.50    0.10    --  -46.32  38.00   0.00  140
  9  ω     83.00 174.00   0.50    0.20    --  102.29 107.00   1.00  182
 10  ω     30.00 105.00   0.50    0.20    --  102.29 -77.00 -90.00  150
 11  ω     30.00  71.00   0.50    0.20    --  102.29 -61.00-120.00   82
 12  ω    -28.00  26.00   0.50    0.10    --   46.32 -19.00-180.00  108
 13  ω    -28.00  26.00   0.50    0.10    --   46.32 -19.00 120.00  108
 14  ω     30.00  71.00   0.50    0.20    --  102.29 -61.00 150.00   82
 15  ω     30.00  71.00   0.50    0.20    --  102.29 -61.00  30.00   82
 16  ω     30.00 111.00   0.50    0.20    --  102.29-125.00 120.00  162
 17  ω     30.00 108.00   0.50    0.20    --  102.29-106.00 141.33  156
 18  ω     -1.00  84.00   0.50    0.10    --   46.32-107.00 -96.00  170
 19  ω     30.00 111.00   0.50    0.20    --  102.29-125.00-150.00  162
 20  ω     30.00 105.00   0.50    0.20    --  102.29 -94.00-180.00  150
 21  ω     30.00 105.00   0.50    0.20    --  102.29 -94.00-120.00  150
 22  ω     30.00 107.00   0.50    0.20    --  102.29-107.00 -96.00  154
 23  ω     30.00 105.00   0.50    0.20    --  102.29 -94.00 -60.00  150
 24  ω     30.00 105.00   0.50    0.20    --  102.29 -94.00   0.00  150
 25  ω     30.00 105.00   0.50    0.20    --  102.29 -94.00  90.00  150
 26  ω   -111.00 -30.00   0.50    0.20    -- -102.29 125.00-150.00  162
 27  ω    -84.00   1.00   0.50    0.10    --  -46.32 107.00   1.00  170
 28  ω   -109.00 -30.00   0.50    0.20    -- -102.29 115.00  54.96  158
 29  ω   -107.00 -30.00   0.50    0.20    -- -102.29 107.00   1.00  154
 30  ω    -71.00 -30.00   0.50    0.20    -- -102.29  61.00  30.00   82
 31  ω    -71.00 -30.00   0.50    0.20    -- -102.29  61.00  90.00   82
 32  ω    -71.00 -30.00   0.50    0.20    -- -102.29  61.00  60.00   82
 33  ω   -176.00 -90.00   0.50    0.20    -- -102.29 -30.00 150.00  172
 34  ω   -174.00 -89.00   0.50    0.20    -- -102.29 -49.00 -27.93  170
 35  ω   -174.00 -90.00   0.50    0.20    -- -102.29 -45.00 -60.00  168
 36  ω   -174.00 -89.00   0.50    0.20    -- -102.29 -51.00-167.52  170
 37  ω   -174.00 -83.00   0.50    0.20    -- -102.29-107.00 -96.00  182
 38  ω   -118.00 -73.00   0.50    0.10    --  -46.32-125.00   0.00   90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1945700000
_diffrn_orient_matrix_UB_12      0.0790147000
_diffrn_orient_matrix_UB_13      0.0549122000
_diffrn_orient_matrix_UB_21      0.1168528000
_diffrn_orient_matrix_UB_22      -0.0125320000
_diffrn_orient_matrix_UB_23      -0.0600918000
_diffrn_orient_matrix_UB_31      0.0031278000
_diffrn_orient_matrix_UB_32      0.1495785000
_diffrn_orient_matrix_UB_33      -0.0203467000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_av_unetI/netI     0.0203
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            23701
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.366
_diffrn_reflns_theta_min         4.817
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.099
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83302
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.104a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear intense yellow'
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_description       plate
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.001
_refine_diff_density_max         0.273
_refine_diff_density_min         -0.278
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         5032
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_gt           0.0315
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0434P)²+0.4291P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0833
_refine_ls_wR_factor_ref         0.0845
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4744
_reflns_number_total             5032
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3nr01034a2.cif
_cod_data_source_block           jp-01-42
_cod_depositor_comments
'Adding full bibliography for 1568815--1568823.cif.'
_cod_database_code               1568817
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C20 H20 S1'
_chemical_oxdiff_usercomment     'Marcus for Jarred'
_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.
;
_olex2_refinement_description
;
1. Restrained distances
 O101-H101 = O101-H10A = O1-H1A = O1-H1B
 0.95 with sigma of 0.002
2. Others
 Fixed Sof: H1A(0.5) H1B(0.5) H101(0.5) H10A(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C15(H15), C14(H14), C12(H12), C11(H11), C115(H115), C114(H114), C112(H112),
 C111(H111)
3.b Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C32(H32A,H32B,H32C), C31(H31A,H31B,H31C), C116(H11A,H11B,
 H11C), C131(H13A,H13B,H13C), C132(H13D,H13E,H13F)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.291
_oxdiff_exptl_absorpt_empirical_full_min 0.841
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 -0.98995(4) -0.30337(3) -0.00220(2) 0.02575(9) Uani 1 1 d . . . . .
O1 O 0.44378(14) 0.08976(14) 0.45348(5) 0.0391(3) Uani 1 1 d D . . . .
H1A H 0.317(2) 0.085(4) 0.460(2) 0.055(11) Uiso 0.5 1 d D . P A 1
H1B H 0.500(6) 0.047(4) 0.4896(18) 0.068(14) Uiso 0.5 1 d D . P B 2
C4 C 0.28506(18) 0.03686(13) 0.32914(6) 0.0203(2) Uani 1 1 d . . . . .
C3 C 0.12967(18) -0.00912(13) 0.28709(6) 0.0208(2) Uani 1 1 d . . . . .
C2 C -0.04898(18) -0.06123(13) 0.23976(6) 0.0206(2) Uani 1 1 d . . . . .
C1 C -0.20599(18) -0.10523(12) 0.19851(6) 0.0206(2) Uani 1 1 d . . . . .
C10 C -0.39422(17) -0.15705(12) 0.15118(6) 0.0196(2) Uani 1 1 d . . . . .
C15 C -0.41113(18) -0.14384(14) 0.07671(7) 0.0239(3) Uani 1 1 d . . . . .
H15 H -0.295747 -0.100864 0.057110 0.029 Uiso 1 1 calc R U . . .
C14 C -0.59386(18) -0.19272(14) 0.03174(7) 0.0249(3) Uani 1 1 d . . . . .
H14 H -0.602891 -0.183802 -0.018590 0.030 Uiso 1 1 calc R U . . .
C13 C -0.76646(17) -0.25546(13) 0.05958(7) 0.0208(2) Uani 1 1 d . . . . .
C12 C -0.75017(18) -0.27143(13) 0.13315(7) 0.0224(2) Uani 1 1 d . . . . .
H12 H -0.865511 -0.316042 0.152522 0.027 Uiso 1 1 calc R U . . .
C11 C -0.56686(18) -0.22265(13) 0.17812(7) 0.0220(2) Uani 1 1 d . . . . .
H11 H -0.558068 -0.233908 0.228191 0.026 Uiso 1 1 calc R U . . .
C16 C -1.17225(19) -0.39320(15) 0.05000(8) 0.0296(3) Uani 1 1 d . . . . .
H16A H -1.303772 -0.426235 0.019492 0.044 Uiso 1 1 calc R U . . .
H16B H -1.163870 -0.323986 0.092162 0.044 Uiso 1 1 calc R U . . .
H16C H -1.148431 -0.478336 0.066787 0.044 Uiso 1 1 calc R U . . .
C30 C 0.47646(17) 0.10137(13) 0.38049(6) 0.0182(2) Uani 1 1 d . . . . .
C32 C 0.60923(19) 0.01933(14) 0.36482(8) 0.0273(3) Uani 1 1 d . . . . .
H32A H 0.632454 0.026417 0.314908 0.041 Uiso 1 1 calc R U . . .
H32B H 0.545572 -0.084405 0.370369 0.041 Uiso 1 1 calc R U . . .
H32C H 0.735246 0.063105 0.399092 0.041 Uiso 1 1 calc R U . . .
C31 C 0.5714(2) 0.26388(13) 0.37344(7) 0.0279(3) Uani 1 1 d . . . . .
H31A H 0.482681 0.313969 0.383622 0.042 Uiso 1 1 calc R U . . .
H31B H 0.596223 0.273705 0.323861 0.042 Uiso 1 1 calc R U . . .
H31C H 0.696216 0.308516 0.408315 0.042 Uiso 1 1 calc R U . . .
S101 S 1.66097(4) 0.70806(3) 0.86356(2) 0.02796(9) Uani 1 1 d . . . . .
O101 O 0.12283(13) 0.13285(9) 0.48691(6) 0.0313(2) Uani 1 1 d D . . . .
H101 H 0.020(4) 0.042(2) 0.489(2) 0.046(10) Uiso 0.5 1 d D . P C 1
H10A H 0.249(2) 0.133(4) 0.482(2) 0.051(11) Uiso 0.5 1 d D . P D 2
C104 C 0.32508(17) 0.32697(12) 0.58131(6) 0.0191(2) Uani 1 1 d . . . . .
C103 C 0.47873(17) 0.37728(12) 0.62395(6) 0.0195(2) Uani 1 1 d . . . . .
C102 C 0.65913(17) 0.43489(12) 0.66990(6) 0.0203(2) Uani 1 1 d . . . . .
C101 C 0.82213(17) 0.48742(13) 0.70699(6) 0.0211(2) Uani 1 1 d . . . . .
C110 C 1.02027(17) 0.54438(13) 0.74701(6) 0.0197(2) Uani 1 1 d . . . . .
C115 C 1.12982(18) 0.45345(13) 0.75062(6) 0.0213(2) Uani 1 1 d . . . . .
H115 H 1.070146 0.353727 0.728161 0.026 Uiso 1 1 calc R U . . .
C114 C 1.32338(18) 0.50759(13) 0.78650(7) 0.0218(2) Uani 1 1 d . . . . .
H114 H 1.396012 0.444907 0.788419 0.026 Uiso 1 1 calc R U . . .
C113 C 1.41384(17) 0.65421(13) 0.82016(6) 0.0203(2) Uani 1 1 d . . . . .
C112 C 1.30511(18) 0.74483(13) 0.81710(7) 0.0218(2) Uani 1 1 d . . . . .
H112 H 1.364721 0.844339 0.839879 0.026 Uiso 1 1 calc R U . . .
C111 C 1.11022(18) 0.69033(13) 0.78093(7) 0.0219(2) Uani 1 1 d . . . . .
H111 H 1.037405 0.752889 0.779241 0.026 Uiso 1 1 calc R U . . .
C116 C 1.73925(19) 0.90372(14) 0.88759(7) 0.0278(3) Uani 1 1 d . . . . .
H11A H 1.719749 0.948309 0.843641 0.042 Uiso 1 1 calc R U . . .
H11B H 1.879128 0.944610 0.910369 0.042 Uiso 1 1 calc R U . . .
H11C H 1.661622 0.925070 0.921885 0.042 Uiso 1 1 calc R U . . .
C130 C 0.14362(16) 0.27181(12) 0.52466(6) 0.0172(2) Uani 1 1 d . . . . .
C131 C 0.16334(19) 0.37932(13) 0.46935(7) 0.0256(3) Uani 1 1 d . . . . .
H13A H 0.281872 0.391403 0.448994 0.038 Uiso 1 1 calc R U . . .
H13B H 0.173611 0.474830 0.493411 0.038 Uiso 1 1 calc R U . . .
H13C H 0.047226 0.340839 0.430095 0.038 Uiso 1 1 calc R U . . .
C132 C -0.03646(18) 0.25168(16) 0.55923(7) 0.0267(3) Uani 1 1 d . . . . .
H13D H -0.155294 0.215078 0.521163 0.040 Uiso 1 1 calc R U . . .
H13E H -0.023662 0.346386 0.585078 0.040 Uiso 1 1 calc R U . . .
H13F H -0.046252 0.180628 0.593685 0.040 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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
_geom_angle_publ_flag
C13 S1 C16 103.29(6) . . ?
C30 O1 H1A 115(2) . . ?
C30 O1 H1B 129(3) . . ?
C3 C4 C30 176.97(12) . . ?
C4 C3 C2 179.26(13) . . ?
C1 C2 C3 179.14(13) . . ?
C2 C1 C10 178.57(12) . . ?
C15 C10 C1 121.16(11) . . ?
C11 C10 C1 120.57(11) . . ?
C11 C10 C15 118.27(11) . . ?
C10 C15 H15 119.7 . . ?
C14 C15 C10 120.61(11) . . ?
C14 C15 H15 119.7 . . ?
C15 C14 H14 119.6 . . ?
C15 C14 C13 120.72(11) . . ?
C13 C14 H14 119.6 . . ?
C14 C13 S1 116.22(9) . . ?
C12 C13 S1 124.91(9) . . ?
C12 C13 C14 118.84(11) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 C13 120.34(11) . . ?
C11 C12 H12 119.8 . . ?
C10 C11 H11 119.4 . . ?
C12 C11 C10 121.20(11) . . ?
C12 C11 H11 119.4 . . ?
S1 C16 H16A 109.5 . . ?
S1 C16 H16B 109.5 . . ?
S1 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O1 C30 C4 109.40(9) . . ?
O1 C30 C32 108.76(10) . . ?
O1 C30 C31 108.45(10) . . ?
C4 C30 C32 110.29(10) . . ?
C4 C30 C31 108.74(9) . . ?
C32 C30 C31 111.16(10) . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C113 S101 C116 103.67(6) . . ?
C130 O101 H101 124(2) . . ?
C130 O101 H10A 110(2) . . ?
C103 C104 C130 175.56(12) . . ?
C104 C103 C102 177.20(12) . . ?
C101 C102 C103 176.45(12) . . ?
C102 C101 C110 175.79(13) . . ?
C115 C110 C101 119.56(11) . . ?
C111 C110 C101 121.59(11) . . ?
C111 C110 C115 118.82(11) . . ?
C110 C115 H115 119.7 . . ?
C114 C115 C110 120.57(11) . . ?
C114 C115 H115 119.7 . . ?
C115 C114 H114 119.7 . . ?
C115 C114 C113 120.57(11) . . ?
C113 C114 H114 119.7 . . ?
C114 C113 S101 115.59(9) . . ?
C112 C113 S101 125.35(9) . . ?
C112 C113 C114 119.06(11) . . ?
C113 C112 H112 119.8 . . ?
C111 C112 C113 120.36(11) . . ?
C111 C112 H112 119.8 . . ?
C110 C111 H111 119.7 . . ?
C112 C111 C110 120.60(11) . . ?
C112 C111 H111 119.7 . . ?
S101 C116 H11A 109.5 . . ?
S101 C116 H11B 109.5 . . ?
S101 C116 H11C 109.5 . . ?
H11A C116 H11B 109.5 . . ?
H11A C116 H11C 109.5 . . ?
H11B C116 H11C 109.5 . . ?
O101 C130 C104 109.39(9) . . ?
O101 C130 C131 107.66(10) . . ?
O101 C130 C132 108.91(10) . . ?
C104 C130 C131 108.88(9) . . ?
C104 C130 C132 110.37(10) . . ?
C132 C130 C131 111.56(10) . . ?
C130 C131 H13A 109.5 . . ?
C130 C131 H13B 109.5 . . ?
C130 C131 H13C 109.5 . . ?
H13A C131 H13B 109.5 . . ?
H13A C131 H13C 109.5 . . ?
H13B C131 H13C 109.5 . . ?
C130 C132 H13D 109.5 . . ?
C130 C132 H13E 109.5 . . ?
C130 C132 H13F 109.5 . . ?
H13D C132 H13E 109.5 . . ?
H13D C132 H13F 109.5 . . ?
H13E C132 H13F 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C13 1.7581(12) . ?
S1 C16 1.7989(14) . ?
O1 H1A 0.949(2) . ?
O1 H1B 0.949(2) . ?
O1 C30 1.4315(14) . ?
C4 C3 1.2054(17) . ?
C4 C30 1.4814(16) . ?
C3 C2 1.3768(17) . ?
C2 C1 1.2076(17) . ?
C1 C10 1.4296(16) . ?
C10 C15 1.4047(17) . ?
C10 C11 1.3991(16) . ?
C15 H15 0.9500 . ?
C15 C14 1.3804(17) . ?
C14 H14 0.9500 . ?
C14 C13 1.4036(17) . ?
C13 C12 1.3940(17) . ?
C12 H12 0.9500 . ?
C12 C11 1.3837(17) . ?
C11 H11 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C30 C32 1.5202(16) . ?
C30 C31 1.5235(17) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
S101 C113 1.7571(12) . ?
S101 C116 1.7951(14) . ?
O101 H101 0.949(2) . ?
O101 H10A 0.949(2) . ?
O101 C130 1.4320(14) . ?
C104 C103 1.2017(17) . ?
C104 C130 1.4809(16) . ?
C103 C102 1.3742(17) . ?
C102 C101 1.2066(17) . ?
C101 C110 1.4313(16) . ?
C110 C115 1.4029(16) . ?
C110 C111 1.3969(17) . ?
C115 H115 0.9500 . ?
C115 C114 1.3790(17) . ?
C114 H114 0.9500 . ?
C114 C113 1.4010(17) . ?
C113 C112 1.3953(17) . ?
C112 H112 0.9500 . ?
C112 C111 1.3887(17) . ?
C111 H111 0.9500 . ?
C116 H11A 0.9800 . ?
C116 H11B 0.9800 . ?
C116 H11C 0.9800 . ?
C130 C131 1.5245(16) . ?
C130 C132 1.5236(16) . ?
C131 H13A 0.9800 . ?
C131 H13B 0.9800 . ?
C131 H13C 0.9800 . ?
C132 H13D 0.9800 . ?
C132 H13E 0.9800 . ?
C132 H13F 0.9800 . ?
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
_geom_torsion_publ_flag
S1 C13 C12 C11 -176.38(9) . . . . ?
C1 C10 C15 C14 -179.23(11) . . . . ?
C1 C10 C11 C12 179.08(11) . . . . ?
C10 C15 C14 C13 0.53(19) . . . . ?
C15 C10 C11 C12 -0.99(17) . . . . ?
C15 C14 C13 S1 176.41(10) . . . . ?
C15 C14 C13 C12 -1.78(19) . . . . ?
C14 C13 C12 C11 1.64(18) . . . . ?
C13 C12 C11 C10 -0.26(18) . . . . ?
C11 C10 C15 C14 0.85(18) . . . . ?
C16 S1 C13 C14 175.08(10) . . . . ?
C16 S1 C13 C12 -6.86(12) . . . . ?
S101 C113 C112 C111 179.79(9) . . . . ?
C101 C110 C115 C114 177.50(11) . . . . ?
C101 C110 C111 C112 -177.50(11) . . . . ?
C110 C115 C114 C113 0.19(18) . . . . ?
C115 C110 C111 C112 0.51(17) . . . . ?
C115 C114 C113 S101 -179.82(9) . . . . ?
C115 C114 C113 C112 0.21(18) . . . . ?
C114 C113 C112 C111 -0.25(18) . . . . ?
C113 C112 C111 C110 -0.12(18) . . . . ?
C111 C110 C115 C114 -0.54(17) . . . . ?
C116 S101 C113 C114 171.46(9) . . . . ?
C116 S101 C113 C112 -8.57(12) . . . . ?
