#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:08:31 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180289 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/03/7150374.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_7150374
loop_
_publ_author_name
'van Delden, Richard A.'
'ter Wiel, Matthijs K. J.'
'de Jong, Harmen'
'Meetsma, Auke'
'Feringa, Ben L.'
_publ_section_title
;
 Exploring the boundaries of a light-driven molecular motor design: new
 sterically overcrowded alkenes with preferred direction of rotation.
;
_journal_issue                   10
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              1531
_journal_page_last               1541
_journal_paper_doi               10.1039/b402222j
_journal_volume                  2
_journal_year                    2004
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C27 H20 S2'
_chemical_formula_sum            'C27 H20 S2'
_chemical_formula_weight         408.59
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   direct
_cell_angle_alpha                90
_cell_angle_beta                 100.493(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.827(2)
_cell_length_b                   21.647(4)
_cell_length_c                   11.075(2)
_cell_measurement_reflns_used    3334
_cell_measurement_temperature    293(1)
_cell_measurement_theta_max      21.79
_cell_measurement_theta_min      2.53
_cell_volume                     2080.8(7)
_computing_cell_refinement       'SAINT, Bruker Version 6.02A, 2000'
_computing_data_collection       'SMART, Bruker Version 5.624, 2001'
_computing_data_reduction        'XPREP, Bruker Version 5.1/NT, 2000'
_computing_molecular_graphics
;
PLUTO (Meetsma, 2001)
PLATON (Spek, 1994)
;
_computing_publication_material
;
PLATON (Spek, 1990)
SHELXL (Sheldrick, 1997)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
;
SIR-97 (Altomare et al., 1997)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean '4096x4096 / 62x62 (binned 512)'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
;
Bruker Smart Apex
;
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_detector
;
CCD area-detector
;
_diffrn_radiation_monochromator  'parallel mounted graphite'
_diffrn_radiation_source         'fine focus sealed Siemens Mo tube '
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_av_sigmaI/netI    0.0446
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            14823
_diffrn_reflns_reduction_process
;
Intensity data were corrected for Lorentz and polarization
effects, decay and absorption and reduced to F~o~^2^
using SAINT (Bruker, 2000) and SADABS (Sheldrick, 2001)
;
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.53
_exptl_absorpt_coefficient_mu    0.267
_exptl_absorpt_correction_T_max  0.9790
_exptl_absorpt_correction_T_min  0.8940
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS, Sheldrick, Bruker, 2000))'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.342
_refine_diff_density_min         -0.302
_refine_diff_density_rms         0.037
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         3673
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0834
_refine_ls_R_factor_gt           0.0498
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0598P)²+0.4521P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1179
_refine_ls_wR_factor_ref         0.1342
_reflns_number_gt                2408
_reflns_number_total             3673
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b402222j.txt
_cod_data_source_block           c27h20s2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-Scan' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7150374
#BEGIN Tags that were not found in dictionaries:
_vrn_publ_code_void_volume       0.0
_vrn_publ_code_frame_time        20.0
_vrn_publ_code_meas_time         13.3
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2+y,1/2-z
-x,-y,-z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
S1 S Uani -0.07387(11) 0.26828(5) -0.04988(7) 1.000 0.0981(4) . .
S2 S Uani 0.08229(9) 0.35570(4) 0.56883(6) 1.000 0.0832(3) . .
C1 C Uani 0.0182(3) 0.33838(14) -0.0034(2) 1.000 0.0690(10) . .
C2 C Uani 0.0279(4) 0.3816(2) -0.0955(3) 1.000 0.0887(14) . .
C3 C Uani 0.0987(5) 0.4355(2) -0.0668(3) 1.000 0.0926(16) . .
C4 C Uani 0.1717(4) 0.44998(15) 0.0551(3) 1.000 0.0763(12) . .
C5 C Uani 0.2578(5) 0.50398(19) 0.0842(5) 1.000 0.0998(19) . .
C6 C Uani 0.3316(5) 0.51568(18) 0.2001(5) 1.000 0.0977(18) . .
C7 C Uani 0.3224(4) 0.47323(17) 0.2943(4) 1.000 0.0827(16) . .
C8 C Uani 0.2386(3) 0.42051(15) 0.2700(3) 1.000 0.0651(11) . .
C9 C Uani 0.1605(3) 0.40705(12) 0.1499(2) 1.000 0.0592(9) . .
C10 C Uani 0.0759(3) 0.35128(13) 0.1191(2) 1.000 0.0564(9) . .
C11 C Uani 0.0613(3) 0.30195(11) 0.2093(2) 1.000 0.0509(8) . .
C12 C Uani 0.1211(3) 0.24143(14) 0.1709(3) 1.000 0.0605(10) . .
C13 C Uani 0.0067(4) 0.21327(16) 0.0646(3) 1.000 0.0872(12) . .
C14 C Uani 0.0730(5) 0.1597(2) 0.0078(4) 1.000 0.1394(19) . .
C15 C Uani -0.0046(3) 0.30976(11) 0.3090(2) 1.000 0.0515(8) . .
C16 C Uani -0.0097(3) 0.26206(13) 0.4038(3) 1.000 0.0606(10) . .
C17 C Uani -0.0596(3) 0.20202(16) 0.3785(4) 1.000 0.0754(11) . .
C18 C Uani -0.0560(4) 0.1593(2) 0.4730(6) 1.000 0.0979(18) . .
C19 C Uani -0.0052(5) 0.1766(3) 0.5921(5) 1.000 0.110(2) . .
C20 C Uani 0.0388(4) 0.2358(3) 0.6206(4) 1.000 0.0912(18) . .
C21 C Uani 0.0337(3) 0.27903(14) 0.5278(3) 1.000 0.0692(10) . .
C22 C Uani -0.0502(3) 0.39281(13) 0.4542(2) 1.000 0.0616(10) . .
C23 C Uani -0.1252(4) 0.44605(15) 0.4818(3) 1.000 0.0760(12) . .
C24 C Uani -0.2277(4) 0.47493(16) 0.3924(4) 1.000 0.0811(14) . .
C25 C Uani -0.2589(4) 0.45126(15) 0.2751(3) 1.000 0.0728(11) . .
C26 C Uani -0.1859(3) 0.39850(13) 0.2468(3) 1.000 0.0610(10) . .
C27 C Uani -0.0783(3) 0.36848(12) 0.3348(2) 1.000 0.0539(8) . .
H2 H Uiso -0.023(4) 0.3676(15) -0.187(3) 1.000 0.112(11) . .
H3 H Uiso 0.105(4) 0.4640(16) -0.123(3) 1.000 0.112(13) . .
H5 H Uiso 0.258(4) 0.5342(17) 0.019(4) 1.000 0.123(13) . .
H6 H Uiso 0.382(4) 0.5526(16) 0.215(3) 1.000 0.099(12) . .
H7 H Uiso 0.373(3) 0.4777(13) 0.372(3) 1.000 0.074(10) . .
H8 H Uiso 0.233(3) 0.3920(10) 0.329(2) 1.000 0.045(7) . .
H12 H Uiso 0.219(3) 0.2492(11) 0.150(2) 1.000 0.067(8) . .
H12' H Uiso 0.138(3) 0.2104(12) 0.238(2) 1.000 0.072(8) . .
H13 H Uiso -0.092(5) 0.1945(17) 0.099(4) 1.000 0.143(15) . .
H14 H Uiso 0.16414 0.17253 -0.02117 1.000 0.2089 . .
H14' H Uiso -0.00126 0.14441 -0.05987 1.000 0.2089 . .
H14" H Uiso 0.09879 0.12758 0.06782 1.000 0.2089 . .
H17 H Uiso -0.096(3) 0.1899(10) 0.300(2) 1.000 0.047(7) . .
H18 H Uiso -0.088(3) 0.1212(15) 0.447(3) 1.000 0.078(10) . .
H19 H Uiso -0.012(4) 0.1489(17) 0.657(4) 1.000 0.124(13) . .
H20 H Uiso 0.066(4) 0.2501(15) 0.712(3) 1.000 0.110(12) . .
H23 H Uiso -0.101(3) 0.4621(12) 0.565(3) 1.000 0.083(9) . .
H24 H Uiso -0.278(3) 0.5104(12) 0.409(2) 1.000 0.066(8) . .
H25 H Uiso -0.337(4) 0.4716(15) 0.218(3) 1.000 0.102(11) . .
H26 H Uiso -0.208(3) 0.3812(11) 0.167(2) 1.000 0.064(8) . .
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'
H H 0.0000 0.0000 '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'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 S1 C13 105.35(14) . . . yes
C21 S2 C22 98.42(14) . . . yes
S1 C1 C2 116.8(2) . . . yes
S1 C1 C10 121.9(2) . . . yes
C2 C1 C10 121.2(3) . . . no
C1 C2 C3 120.0(3) . . . no
C2 C3 C4 122.1(3) . . . no
C3 C4 C5 122.4(4) . . . no
C3 C4 C9 118.5(3) . . . no
C5 C4 C9 119.0(3) . . . no
C4 C5 C6 121.5(4) . . . no
C5 C6 C7 120.0(4) . . . no
C6 C7 C8 120.4(4) . . . no
C7 C8 C9 120.9(3) . . . no
C4 C9 C8 118.3(3) . . . no
C4 C9 C10 118.7(2) . . . no
C8 C9 C10 122.9(2) . . . no
C1 C10 C9 119.1(2) . . . no
C1 C10 C11 116.9(2) . . . no
C9 C10 C11 123.6(2) . . . no
C10 C11 C12 111.0(2) . . . no
C10 C11 C15 124.3(2) . . . no
C12 C11 C15 124.5(2) . . . no
C11 C12 C13 110.4(2) . . . no
S1 C13 C12 113.7(2) . . . yes
S1 C13 C14 110.8(3) . . . yes
C12 C13 C14 112.3(3) . . . no
C11 C15 C16 124.5(2) . . . no
C11 C15 C27 122.4(2) . . . no
C16 C15 C27 113.0(2) . . . no
C15 C16 C17 124.2(3) . . . no
C15 C16 C21 118.2(2) . . . no
C17 C16 C21 117.6(3) . . . no
C16 C17 C18 120.6(4) . . . no
C17 C18 C19 120.1(4) . . . no
C18 C19 C20 120.8(5) . . . no
C19 C20 C21 119.7(4) . . . no
S2 C21 C16 120.7(2) . . . yes
S2 C21 C20 118.3(3) . . . yes
C16 C21 C20 121.0(3) . . . no
S2 C22 C23 120.1(2) . . . yes
S2 C22 C27 119.3(2) . . . yes
C23 C22 C27 120.6(2) . . . no
C22 C23 C24 120.0(3) . . . no
C23 C24 C25 120.4(3) . . . no
C24 C25 C26 120.2(3) . . . no
C25 C26 C27 121.1(3) . . . no
C15 C27 C22 119.7(2) . . . no
C15 C27 C26 122.3(2) . . . no
C22 C27 C26 117.8(2) . . . no
C1 C2 H2 115.4(18) . . . no
C3 C2 H2 124.6(18) . . . no
C2 C3 H3 122(2) . . . no
C4 C3 H3 116(2) . . . no
C4 C5 H5 118(2) . . . no
C6 C5 H5 121(2) . . . no
C5 C6 H6 118(2) . . . no
C7 C6 H6 122(2) . . . no
C6 C7 H7 123.7(18) . . . no
C8 C7 H7 115.9(18) . . . no
C7 C8 H8 121.8(15) . . . no
C9 C8 H8 117.2(15) . . . no
C11 C12 H12 107.3(15) . . . no
C11 C12 H12' 113.0(15) . . . no
C13 C12 H12 112.7(14) . . . no
C13 C12 H12' 107.1(15) . . . no
H12 C12 H12' 106(2) . . . no
S1 C13 H13 105(2) . . . no
C12 C13 H13 110(2) . . . no
C14 C13 H13 105(2) . . . no
C13 C14 H14 109.49 . . . no
C13 C14 H14' 109.47 . . . no
C13 C14 H14" 109.47 . . . no
H14 C14 H14' 109.48 . . . no
H14 C14 H14" 109.48 . . . no
H14' C14 H14" 109.44 . . . no
C16 C17 H17 120.6(14) . . . no
C18 C17 H17 118.9(14) . . . no
C17 C18 H18 114(2) . . . no
C19 C18 H18 126(2) . . . no
C18 C19 H19 120(2) . . . no
C20 C19 H19 118(2) . . . no
C19 C20 H20 120.7(18) . . . no
C21 C20 H20 119.3(19) . . . no
C22 C23 H23 118.3(16) . . . no
C24 C23 H23 121.8(16) . . . no
C23 C24 H24 121.1(14) . . . no
C25 C24 H24 118.5(14) . . . no
C24 C25 H25 117(2) . . . no
C26 C25 H25 123(2) . . . no
C25 C26 H26 121.0(15) . . . no
C27 C26 H26 117.9(15) . . . no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C1 1.754(3) . . yes
S1 C13 1.790(4) . . yes
S2 C21 1.753(3) . . yes
S2 C22 1.756(3) . . yes
C1 C2 1.398(5) . . no
C1 C10 1.388(3) . . no
C2 C3 1.334(6) . . no
C3 C4 1.421(5) . . no
C4 C5 1.400(5) . . no
C4 C9 1.419(4) . . no
C5 C6 1.353(8) . . no
C6 C7 1.404(6) . . no
C7 C8 1.360(5) . . no
C8 C9 1.413(4) . . no
C9 C10 1.428(4) . . no
C10 C11 1.484(3) . . no
C11 C12 1.503(4) . . no
C11 C15 1.349(3) . . no
C12 C13 1.531(5) . . no
C13 C14 1.489(6) . . no
C15 C16 1.479(4) . . no
C15 C27 1.479(4) . . no
C16 C17 1.384(4) . . no
C16 C21 1.406(5) . . no
C17 C18 1.393(7) . . no
C18 C19 1.366(8) . . no
C19 C20 1.359(9) . . no
C20 C21 1.385(6) . . no
C22 C23 1.391(4) . . no
C22 C27 1.403(3) . . no
C23 C24 1.365(5) . . no
C24 C25 1.377(5) . . no
C25 C26 1.375(4) . . no
C26 C27 1.392(4) . . no
C2 H2 1.07(3) . . no
C3 H3 0.89(3) . . no
C5 H5 0.97(4) . . no
C6 H6 0.91(4) . . no
C7 H7 0.90(3) . . no
C8 H8 0.91(2) . . no
C12 H12 0.95(3) . . no
C12 H12' 0.99(2) . . no
C13 H13 1.09(4) . . no
C14 H14 0.9598 . . no
C14 H14' 0.9602 . . no
C14 H14" 0.9602 . . no
C17 H17 0.91(2) . . no
C18 H18 0.90(3) . . no
C19 H19 0.95(4) . . no
C20 H20 1.04(3) . . no
C23 H23 0.97(3) . . no
C24 H24 0.92(3) . . no
C25 H25 0.95(3) . . no
C26 H26 0.95(2) . . no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
S1 H20 3.13(3) . 1_554 no
S1 H12' 3.17(2) . 4_454 no
S2 H2 3.03(3) . 1_556 no
S2 H13 3.03(4) . 4_555 no
C2 C5 3.553(6) . 3_565 no
C3 C5 3.382(6) . 3_565 no
C3 C4 3.460(6) . 3_565 no
C4 C3 3.460(6) . 3_565 no
C5 C2 3.553(6) . 3_565 no
C5 C3 3.382(6) . 3_565 no
C8 C15 3.299(4) . . no
C8 C27 3.216(4) . . no
C8 C22 3.594(4) . . no
C9 C26 3.425(4) . . no
C9 C27 3.302(4) . . no
C10 C26 3.094(4) . . no
C12 C17 3.145(5) . . no
C14 C23 3.564(6) . 4_554 no
C15 C8 3.299(4) . . no
C17 C12 3.145(5) . . no
C19 C26 3.430(6) . 4_555 no
C22 C8 3.594(4) . . no
C23 C14 3.564(6) . 4_455 no
C23 C23 3.190(5) . 3_566 no
C26 C10 3.094(4) . . no
C26 C9 3.425(4) . . no
C26 C19 3.430(6) . 4_454 no
C27 C8 3.216(4) . . no
C27 C9 3.302(4) . . no
C1 H12 2.94(2) . . no
C3 H18 3.00(3) . 4_554 no
C4 H18 3.04(3) . 4_554 no
C6 H25 3.05(4) . 1_655 no
C7 H23 3.05(3) . 3_566 no
C8 H14' 3.0368 . 4_555 no
C10 H26 2.73(3) . . no
C11 H8 2.67(2) . . no
C11 H17 3.05(2) . . no
C11 H26 2.90(3) . . no
C12 H17 2.82(3) . . no
C13 H17 2.96(2) . . no
C15 H8 2.73(2) . . no
C16 H12' 2.68(2) . . no
C17 H12' 2.55(3) . . no
C17 H13 3.06(4) . . no
C19 H26 2.89(3) . 4_555 no
C19 H12 3.08(3) . 4_455 no
C20 H12 2.92(3) . 4_455 no
C22 H8 3.07(3) . . no
C22 H14 2.9468 . 4_455 no
C23 H23 2.93(3) . 3_566 no
C25 H3 2.98(3) . 3_565 no
C26 H19 3.05(4) . 4_454 no
C27 H8 2.81(3) . . no
H2 S2 3.03(3) . 1_554 no
H3 H5 2.42(5) . . no
H3 C25 2.98(3) . 3_565 no
H5 H3 2.42(5) . . no
H8 C11 2.67(2) . . no
H8 C15 2.73(2) . . no
H8 C22 3.07(3) . . no
H8 C27 2.81(3) . . no
H8 H14' 2.5665 . 4_555 no
H12 C1 2.94(2) . . no
H12 H14 2.4997 . . no
H12 C19 3.08(3) . 4_554 no
H12 C20 2.92(3) . 4_554 no
H12' C16 2.68(2) . . no
H12' C17 2.55(3) . . no
H12' H14" 2.5785 . . no
H12' H17 2.33(4) . . no
H12' S1 3.17(2) . 4_555 no
H13 C17 3.06(4) . . no
H13 H17 2.23(5) . . no
H13 S2 3.03(4) . 4_454 no
H14 H12 2.4997 . . no
H14 C22 2.9468 . 4_554 no
H14' C8 3.0368 . 4_454 no
H14' H8 2.5665 . 4_454 no
H14" H12' 2.5785 . . no
H17 C11 3.05(2) . . no
H17 C12 2.82(3) . . no
H17 C13 2.96(2) . . no
H17 H12' 2.33(4) . . no
H17 H13 2.23(5) . . no
H18 C3 3.00(3) . 4_455 no
H18 C4 3.04(3) . 4_455 no
H19 C26 3.05(4) . 4_555 no
H20 S1 3.13(3) . 1_556 no
H23 C7 3.05(3) . 3_566 no
H23 C23 2.93(3) . 3_566 no
H25 C6 3.05(4) . 1_455 no
H26 C10 2.73(3) . . no
H26 C11 2.90(3) . . no
H26 C19 2.89(3) . 4_454 no
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
C13 S1 C1 C2 154.0(3) . . . . no
C13 S1 C1 C10 -27.4(3) . . . . no
C1 S1 C13 C12 3.4(3) . . . . no
C1 S1 C13 C14 -124.2(3) . . . . no
C22 S2 C21 C16 35.9(3) . . . . no
C22 S2 C21 C20 -143.9(3) . . . . no
C21 S2 C22 C23 140.9(3) . . . . no
C21 S2 C22 C27 -39.6(2) . . . . no
C10 C1 C2 C3 2.5(5) . . . . no
S1 C1 C10 C9 175.0(2) . . . . no
S1 C1 C2 C3 -178.9(3) . . . . no
C2 C1 C10 C9 -6.5(4) . . . . no
C2 C1 C10 C11 -179.3(3) . . . . no
S1 C1 C10 C11 2.2(4) . . . . no
C1 C2 C3 C4 2.8(6) . . . . no
C2 C3 C4 C9 -3.8(6) . . . . no
C2 C3 C4 C5 174.2(4) . . . . no
C3 C4 C5 C6 -177.3(4) . . . . no
C3 C4 C9 C8 177.4(3) . . . . no
C3 C4 C9 C10 -0.3(5) . . . . no
C9 C4 C5 C6 0.7(6) . . . . no
C5 C4 C9 C10 -178.4(3) . . . . no
C5 C4 C9 C8 -0.7(5) . . . . no
C4 C5 C6 C7 -0.2(7) . . . . no
C5 C6 C7 C8 -0.5(6) . . . . no
C6 C7 C8 C9 0.6(5) . . . . no
C7 C8 C9 C4 0.0(4) . . . . no
C7 C8 C9 C10 177.6(3) . . . . no
C4 C9 C10 C11 177.6(3) . . . . no
C8 C9 C10 C1 -172.3(3) . . . . no
C8 C9 C10 C11 0.0(4) . . . . no
C4 C9 C10 C1 5.3(4) . . . . no
C1 C10 C11 C12 50.6(3) . . . . no
C9 C10 C11 C12 -121.9(3) . . . . no
C9 C10 C11 C15 61.4(4) . . . . no
C1 C10 C11 C15 -126.1(3) . . . . no
C15 C11 C12 C13 101.9(3) . . . . no
C10 C11 C15 C16 -175.5(2) . . . . no
C10 C11 C15 C27 3.7(4) . . . . no
C12 C11 C15 C16 8.3(4) . . . . no
C12 C11 C15 C27 -172.5(2) . . . . no
C10 C11 C12 C13 -74.8(3) . . . . no
C11 C12 C13 S1 42.4(3) . . . . no
C11 C12 C13 C14 169.2(3) . . . . no
C11 C15 C16 C21 131.7(3) . . . . no
C27 C15 C16 C17 130.2(3) . . . . no
C27 C15 C16 C21 -47.6(3) . . . . no
C11 C15 C27 C22 -135.6(3) . . . . no
C11 C15 C27 C26 49.9(4) . . . . no
C16 C15 C27 C22 43.6(3) . . . . no
C16 C15 C27 C26 -130.8(3) . . . . no
C11 C15 C16 C17 -50.6(4) . . . . no
C21 C16 C17 C18 -4.4(4) . . . . no
C15 C16 C21 S2 3.4(4) . . . . no
C15 C16 C21 C20 -176.7(3) . . . . no
C17 C16 C21 S2 -174.4(2) . . . . no
C17 C16 C21 C20 5.4(4) . . . . no
C15 C16 C17 C18 177.9(3) . . . . no
C16 C17 C18 C19 1.0(5) . . . . no
C17 C18 C19 C20 1.7(6) . . . . no
C18 C19 C20 C21 -0.7(6) . . . . no
C19 C20 C21 C16 -2.9(5) . . . . no
C19 C20 C21 S2 176.9(3) . . . . no
S2 C22 C23 C24 179.8(3) . . . . no
S2 C22 C27 C15 4.2(4) . . . . no
S2 C22 C27 C26 179.0(2) . . . . no
C27 C22 C23 C24 0.3(5) . . . . no
C23 C22 C27 C26 -1.6(4) . . . . no
C23 C22 C27 C15 -176.3(3) . . . . no
C22 C23 C24 C25 0.8(5) . . . . no
C23 C24 C25 C26 -0.5(5) . . . . no
C24 C25 C26 C27 -0.8(5) . . . . no
C25 C26 C27 C15 176.4(3) . . . . no
C25 C26 C27 C22 1.8(4) . . . . no
