#------------------------------------------------------------------------------
#$Date: 2016-10-13 09:22:46 +0300 (Thu, 13 Oct 2016) $
#$Revision: 187316 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/67/7226796.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_7226796
loop_
_publ_author_name
'Magnan, François'
'Gabidullin, Bulat'
'Brusso, Jaclyn L.'
_publ_section_title
;
 Applying thieno[3,2-b]thiophene as a building block in the design of
 rigid extended thienoacenes
;
_journal_issue                   99
_journal_name_full               'RSC Adv.'
_journal_page_first              97420
_journal_paper_doi               10.1039/C6RA18897D
_journal_volume                  6
_journal_year                    2016
_chemical_formula_sum            'C53 H57 N S8'
_chemical_formula_weight         964.47
_chemical_properties_physical    ', Light-sensitive'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-07-20 deposited with the CCDC.
2016-10-06 downloaded from the CCDC.
;
_cell_angle_alpha                105.132(2)
_cell_angle_beta                 90.170(3)
_cell_angle_gamma                98.420(3)
_cell_formula_units_Z            1
_cell_length_a                   4.6484(2)
_cell_length_b                   13.9788(7)
_cell_length_c                   19.2908(9)
_cell_measurement_reflns_used    9950
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      2.31
_cell_volume                     1195.88(10)
_computing_cell_refinement       'APEX II, Bruker (2009)'
_computing_data_collection       'APEX II, Bruker (2009)'
_computing_data_reduction        'XPREP, Bruker (2009)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-03 (Sheldrick, 2003)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0611
_diffrn_reflns_av_unetI/netI     0.0735
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            50831
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.462
_diffrn_reflns_theta_min         1.527
_exptl_absorpt_coefficient_mu    0.411
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6815
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker (2003)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_description       needle
_exptl_crystal_F_000             510
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Chloroform'
_exptl_crystal_size_max          0.715
_exptl_crystal_size_mid          0.148
_exptl_crystal_size_min          0.118
_refine_diff_density_max         0.453
_refine_diff_density_min         -0.260
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.153
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     323
_refine_ls_number_reflns         6003
_refine_ls_number_restraints     126
_refine_ls_restrained_S_all      1.154
_refine_ls_R_factor_all          0.0725
_refine_ls_R_factor_gt           0.0519
_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)+(0.0321P)²+0.6101P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1274
_refine_ls_wR_factor_ref         0.1330
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4764
_reflns_number_total             6003
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6ra18897d2.cif
_cod_data_source_block           shelx
_cod_database_code               7226796
_shelx_shelxl_version_number     2014/7
_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_min   0.757
_shelx_estimated_absorpt_t_max   0.953
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 0.98889(14) 0.46868(4) 0.66413(3) 0.03810(16) Uani 1 1 d . . . . .
C2 C 1.2473(5) 0.56102(17) 0.71632(12) 0.0335(5) Uani 1 1 d . . . . .
C3 C 1.4267(6) 0.56654(19) 0.77736(12) 0.0401(6) Uani 1 1 d . . . . .
H3 H 1.4268 0.5132 0.7994 0.048 Uiso 1 1 calc R U . . .
C4 C 1.5984(5) 0.65719(19) 0.80058(12) 0.0398(6) Uani 1 1 d . . . . .
S5 S 1.54037(12) 0.73653(4) 0.74799(3) 0.03470(16) Uani 1 1 d . . . . .
C6 C 1.2826(4) 0.64677(16) 0.69362(11) 0.0282(4) Uani 1 1 d . . . . .
C7 C 1.0987(4) 0.64147(15) 0.63287(10) 0.0257(4) Uani 1 1 d . . . . .
C8 C 0.9235(5) 0.54739(16) 0.61207(11) 0.0289(4) Uani 1 1 d . . . . .
C9 C 0.7077(4) 0.52076(16) 0.55501(11) 0.0309(5) Uani 1 1 d . . . . .
N10 N 0.531(6) 0.4368(19) 0.5354(14) 0.025(3) Uani 0.5 1 d . . P A 1
C10 C 0.538(8) 0.421(2) 0.5412(17) 0.025(3) Uani 0.5 1 d . . P A 2
H10 H 0.5628 0.3729 0.5663 0.030 Uiso 0.5 1 calc R U P A 2
C11 C 0.3273(4) 0.40823(17) 0.48365(11) 0.0307(5) Uani 1 1 d . . . . .
C12 C 0.1405(4) 0.31414(17) 0.46411(11) 0.0295(5) Uani 1 1 d . . . . .
C13 C -0.0673(4) 0.28739(15) 0.40693(10) 0.0254(4) Uani 1 1 d . . . . .
C14 C -0.2149(4) 0.18817(16) 0.40001(11) 0.0287(4) Uani 1 1 d . . . . .
S15 S -0.48320(12) 0.10702(4) 0.34349(3) 0.03532(16) Uani 1 1 d . . . . .
C16 C -0.4658(6) 0.01439(18) 0.38767(13) 0.0409(6) Uani 1 1 d . . . . .
C17 C -0.2653(5) 0.04512(18) 0.44319(13) 0.0394(5) Uani 1 1 d . . . . .
H17 H -0.2252 0.0048 0.4737 0.047 Uiso 1 1 calc R U . . .
C18 C -0.1226(5) 0.14387(18) 0.45046(12) 0.0342(5) Uani 1 1 d . . . . .
S19 S 0.14781(13) 0.22179(5) 0.50878(3) 0.03856(16) Uani 1 1 d . . . . .
C20 C 1.8084(6) 0.6950(2) 0.86423(13) 0.0480(7) Uani 1 1 d D . . . .
H20A H 1.9950 0.7257 0.8490 0.058 Uiso 1 1 calc R U . . .
H20B H 1.8469 0.6378 0.8823 0.058 Uiso 1 1 calc R U . . .
C21 C 1.6951(6) 0.7718(2) 0.92448(13) 0.0488(7) Uani 1 1 d D . . . .
H21A H 1.5148 0.7394 0.9413 0.059 Uiso 1 1 calc R U . . .
H21B H 1.6432 0.8262 0.9051 0.059 Uiso 1 1 calc R U . . .
C22 C 1.9074(6) 0.8177(2) 0.98847(13) 0.0507(7) Uani 1 1 d D . . . .
H22A H 1.9554 0.7637 1.0089 0.061 Uiso 1 1 calc R U . . .
H22B H 2.0897 0.8490 0.9717 0.061 Uiso 1 1 calc R U . . .
C23 C 1.7912(6) 0.8957(2) 1.04687(13) 0.0511(7) Uani 1 1 d D . . . .
H23A H 1.7345 0.9476 1.0254 0.061 Uiso 1 1 calc R U . . .
H23B H 1.6128 0.8633 1.0645 0.061 Uiso 1 1 calc R U . . .
C24 C 1.9975(7) 0.9464(3) 1.11010(15) 0.0619(8) Uani 1 1 d D . . . .
H24A H 2.0532 0.8946 1.1319 0.074 Uiso 1 1 calc R U . . .
H24B H 2.1765 0.9786 1.0926 0.074 Uiso 1 1 calc R U . . .
C25 C 1.8812(8) 1.0237(3) 1.16709(16) 0.0709(10) Uani 1 1 d D . . . .
H25A H 1.8366 1.0777 1.1470 0.106 Uiso 1 1 calc R U . . .
H25B H 2.0270 1.0512 1.2068 0.106 Uiso 1 1 calc R U . . .
H25C H 1.7035 0.9929 1.1849 0.106 Uiso 1 1 calc R U . . .
C26 C -0.6537(7) -0.0856(2) 0.36121(16) 0.0557(7) Uani 1 1 d D U . . .
H26A H -0.6274 -0.1264 0.3950 0.067 Uiso 1 1 calc R U . . .
H26B H -0.8600 -0.0753 0.3618 0.067 Uiso 1 1 calc R U . . .
C27 C -0.5926(9) -0.1424(2) 0.28808(19) 0.0745(10) Uani 1 1 d D U . . .
H27A H -0.3843 -0.1501 0.2850 0.089 Uiso 1 1 calc R U . B 1
H27B H -0.6419 -0.1075 0.2521 0.089 Uiso 1 1 calc R U . B 1
C28 C -0.789(4) -0.2477(8) 0.2746(6) 0.074(4) Uani 0.414(8) 1 d D U P C 1
H28A H -0.7569 -0.2762 0.3153 0.089 Uiso 0.414(8) 1 calc R U P C 1
H28B H -0.9961 -0.2382 0.2737 0.089 Uiso 0.414(8) 1 calc R U P C 1
C29 C -0.735(3) -0.3199(8) 0.2076(6) 0.114(5) Uani 0.414(8) 1 d D U P C 1
H29A H -0.5988 -0.3607 0.2214 0.136 Uiso 0.414(8) 1 calc R U P C 1
H29B H -0.9216 -0.3653 0.1931 0.136 Uiso 0.414(8) 1 calc R U P C 1
C30 C -0.631(5) -0.2991(10) 0.1450(6) 0.136(7) Uani 0.414(8) 1 d D U P C 1
H30A H -0.4405 -0.2554 0.1580 0.163 Uiso 0.414(8) 1 calc R U P C 1
H30B H -0.7645 -0.2584 0.1301 0.163 Uiso 0.414(8) 1 calc R U P C 1
C31 C -0.590(4) -0.3803(9) 0.0806(6) 0.113(5) Uani 0.414(8) 1 d D U P C 1
H31A H -0.4351 -0.4158 0.0910 0.169 Uiso 0.414(8) 1 calc R U P C 1
H31B H -0.5355 -0.3513 0.0405 0.169 Uiso 0.414(8) 1 calc R U P C 1
H31C H -0.7716 -0.4274 0.0675 0.169 Uiso 0.414(8) 1 calc R U P C 1
C28' C -0.759(2) -0.2404(6) 0.2508(4) 0.060(2) Uani 0.586(8) 1 d D U P C 2
H28C H -0.9646 -0.2310 0.2454 0.071 Uiso 0.586(8) 1 calc R U P C 2
H28D H -0.7555 -0.2856 0.2825 0.071 Uiso 0.586(8) 1 calc R U P C 2
C29' C -0.666(2) -0.2931(6) 0.1785(4) 0.092(3) Uani 0.586(8) 1 d D U P C 2
H29C H -0.6599 -0.2464 0.1476 0.110 Uiso 0.586(8) 1 calc R U P C 2
H29D H -0.4647 -0.3055 0.1844 0.110 Uiso 0.586(8) 1 calc R U P C 2
C30' C -0.8387(16) -0.3876(4) 0.1397(4) 0.087(2) Uani 0.586(8) 1 d D U P C 2
H30C H -1.0417 -0.3762 0.1339 0.104 Uiso 0.586(8) 1 calc R U P C 2
H30D H -0.8412 -0.4357 0.1694 0.104 Uiso 0.586(8) 1 calc R U P C 2
C31' C -0.736(3) -0.4345(9) 0.0673(5) 0.135(4) Uani 0.586(8) 1 d D U P C 2
H31D H -0.7473 -0.3901 0.0359 0.202 Uiso 0.586(8) 1 calc R U P C 2
H31E H -0.8587 -0.4991 0.0465 0.202 Uiso 0.586(8) 1 calc R U P C 2
H31F H -0.5337 -0.4452 0.0719 0.202 Uiso 0.586(8) 1 calc R U P C 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'
N N 0.0061 0.0033 '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
C2 S1 C8 90.73(11) . .
C6 C2 C3 114.1(2) . .
C6 C2 S1 112.27(17) . .
C3 C2 S1 133.6(2) . .
C4 C3 C2 112.0(2) . .
C4 C3 H3 124.0 . .
C2 C3 H3 124.0 . .
C3 C4 C20 129.1(2) . .
C3 C4 S5 111.52(18) . .
C20 C4 S5 119.3(2) . .
C6 S5 C4 92.06(11) . .
C2 C6 C7 113.96(19) . .
C2 C6 S5 110.26(16) . .
C7 C6 S5 135.77(17) . .
C8 C7 C6 109.75(19) . .
C8 C7 C13 118.41(18) . 2_666
C6 C7 C13 131.84(19) . 2_666
C7 C8 C9 123.1(2) . .
C7 C8 S1 113.28(16) . .
C9 C8 S1 123.58(17) . .
N10 C9 C11 115.6(10) . 2_666
N10 C9 C8 125.9(10) . .
C11 C9 C8 118.52(19) 2_666 .
C11 C9 C10 124.8(12) 2_666 .
C8 C9 C10 116.6(12) . .
C9 N10 C11 128.6(17) . .
C11 C10 C9 109.3(18) . .
C11 C10 H10 125.4 . .
C9 C10 H10 125.4 . .
N10 C11 C9 115.8(10) . 2_666
N10 C11 C12 126.1(10) . .
C9 C11 C12 118.09(19) 2_666 .
C9 C11 C10 125.9(12) 2_666 .
C12 C11 C10 116.0(12) . .
C13 C12 C11 123.2(2) . .
C13 C12 S19 113.46(16) . .
C11 C12 S19 123.33(16) . .
C12 C13 C14 109.89(19) . .
C12 C13 C7 118.59(18) . 2_666
C14 C13 C7 131.52(18) . 2_666
C18 C14 C13 113.72(19) . .
C18 C14 S15 110.16(17) . .
C13 C14 S15 136.12(17) . .
C14 S15 C16 91.98(11) . .
C17 C16 C26 128.5(3) . .
C17 C16 S15 111.62(18) . .
C26 C16 S15 119.9(2) . .
C16 C17 C18 112.3(2) . .
C16 C17 H17 123.8 . .
C18 C17 H17 123.8 . .
C14 C18 C17 113.9(2) . .
C14 C18 S19 112.32(17) . .
C17 C18 S19 133.76(19) . .
C18 S19 C12 90.59(10) . .
C4 C20 C21 112.3(2) . .
C4 C20 H20A 109.1 . .
C21 C20 H20A 109.1 . .
C4 C20 H20B 109.1 . .
C21 C20 H20B 109.1 . .
H20A C20 H20B 107.9 . .
C20 C21 C22 114.6(2) . .
C20 C21 H21A 108.6 . .
C22 C21 H21A 108.6 . .
C20 C21 H21B 108.6 . .
C22 C21 H21B 108.6 . .
H21A C21 H21B 107.6 . .
C23 C22 C21 113.4(2) . .
C23 C22 H22A 108.9 . .
C21 C22 H22A 108.9 . .
C23 C22 H22B 108.9 . .
C21 C22 H22B 108.9 . .
H22A C22 H22B 107.7 . .
C24 C23 C22 115.5(2) . .
C24 C23 H23A 108.4 . .
C22 C23 H23A 108.4 . .
C24 C23 H23B 108.4 . .
C22 C23 H23B 108.4 . .
H23A C23 H23B 107.5 . .
C25 C24 C23 115.0(3) . .
C25 C24 H24A 108.5 . .
C23 C24 H24A 108.5 . .
C25 C24 H24B 108.5 . .
C23 C24 H24B 108.5 . .
H24A C24 H24B 107.5 . .
C24 C25 H25A 109.5 . .
C24 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C24 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C27 C26 C16 114.4(2) . .
C27 C26 H26A 108.7 . .
C16 C26 H26A 108.7 . .
C27 C26 H26B 108.7 . .
C16 C26 H26B 108.7 . .
H26A C26 H26B 107.6 . .
C28' C27 C26 123.2(4) . .
C26 C27 C28 105.8(5) . .
C26 C27 H27A 110.6 . .
C28 C27 H27A 110.6 . .
C26 C27 H27B 110.6 . .
C28 C27 H27B 110.6 . .
H27A C27 H27B 108.7 . .
C29 C28 C27 114.1(9) . .
C29 C28 H28A 108.7 . .
C27 C28 H28A 108.7 . .
C29 C28 H28B 108.7 . .
C27 C28 H28B 108.7 . .
H28A C28 H28B 107.6 . .
C30 C29 C28 127.4(10) . .
C30 C29 H29A 105.5 . .
C28 C29 H29A 105.5 . .
C30 C29 H29B 105.5 . .
C28 C29 H29B 105.5 . .
H29A C29 H29B 106.0 . .
C29 C30 C31 121.6(11) . .
C29 C30 H30A 106.9 . .
C31 C30 H30A 106.9 . .
C29 C30 H30B 106.9 . .
C31 C30 H30B 106.9 . .
H30A C30 H30B 106.7 . .
C30 C31 H31A 109.5 . .
C30 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C30 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C27 C28' C29' 118.2(7) . .
C27 C28' H28C 107.8 . .
C29' C28' H28C 107.8 . .
C27 C28' H28D 107.8 . .
C29' C28' H28D 107.8 . .
H28C C28' H28D 107.1 . .
C30' C29' C28' 118.6(8) . .
C30' C29' H29C 107.7 . .
C28' C29' H29C 107.7 . .
C30' C29' H29D 107.7 . .
C28' C29' H29D 107.7 . .
H29C C29' H29D 107.1 . .
C29' C30' C31' 115.4(8) . .
C29' C30' H30C 108.4 . .
C31' C30' H30C 108.4 . .
C29' C30' H30D 108.4 . .
C31' C30' H30D 108.4 . .
H30C C30' H30D 107.5 . .
C30' C31' H31D 109.5 . .
C30' C31' H31E 109.5 . .
H31D C31' H31E 109.5 . .
C30' C31' H31F 109.5 . .
H31D C31' H31F 109.5 . .
H31E C31' H31F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 C2 1.727(2) .
S1 C8 1.728(2) .
C2 C6 1.368(3) .
C2 C3 1.420(3) .
C3 C4 1.360(4) .
C3 H3 0.9500 .
C4 C20 1.498(3) .
C4 S5 1.734(3) .
S5 C6 1.725(2) .
C6 C7 1.428(3) .
C7 C8 1.401(3) .
C7 C13 1.428(3) 2_666
C8 C9 1.424(3) .
C9 N10 1.30(3) .
C9 C11 1.414(3) 2_666
C9 C10 1.45(3) .
N10 C11 1.32(3) .
C10 C11 1.44(3) .
C10 H10 0.9500 .
C11 C9 1.414(3) 2_666
C11 C12 1.425(3) .
C12 C13 1.401(3) .
C12 S19 1.733(2) .
C13 C14 1.427(3) .
C13 C7 1.428(3) 2_666
C14 C18 1.380(3) .
C14 S15 1.721(2) .
S15 C16 1.737(3) .
C16 C17 1.355(4) .
C16 C26 1.498(3) .
C17 C18 1.413(3) .
C17 H17 0.9500 .
C18 S19 1.727(2) .
C20 C21 1.515(4) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C21 C22 1.517(3) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 C23 1.512(4) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 C24 1.501(4) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 C25 1.490(4) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 C27 1.478(4) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C27 C28' 1.472(8) .
C27 C28 1.574(11) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 C29 1.465(11) .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C29 C30 1.386(11) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 C31 1.483(12) .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C28' C29' 1.495(9) .
C28' H28C 0.9900 .
C28' H28D 0.9900 .
C29' C30' 1.455(9) .
C29' H29C 0.9900 .
C29' H29D 0.9900 .
C30' C31' 1.493(9) .
C30' H30C 0.9900 .
C30' H30D 0.9900 .
C31' H31D 0.9800 .
C31' H31E 0.9800 .
C31' H31F 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_4
C8 S1 C2 C6 -0.94(18) . .
C8 S1 C2 C3 178.5(2) . .
C6 C2 C3 C4 -0.1(3) . .
S1 C2 C3 C4 -179.56(19) . .
C2 C3 C4 C20 177.4(2) . .
C2 C3 C4 S5 0.2(3) . .
C3 C4 S5 C6 -0.22(19) . .
C20 C4 S5 C6 -177.7(2) . .
C3 C2 C6 C7 -179.13(19) . .
S1 C2 C6 C7 0.5(2) . .
C3 C2 C6 S5 -0.1(3) . .
S1 C2 C6 S5 179.51(11) . .
C4 S5 C6 C2 0.16(18) . .
C4 S5 C6 C7 178.9(2) . .
C2 C6 C7 C8 0.5(3) . .
S5 C6 C7 C8 -178.27(18) . .
C2 C6 C7 C13 -179.9(2) . 2_666
S5 C6 C7 C13 1.4(4) . 2_666
C6 C7 C8 C9 177.13(19) . .
C13 C7 C8 C9 -2.6(3) 2_666 .
C6 C7 C8 S1 -1.2(2) . .
C13 C7 C8 S1 179.12(14) 2_666 .
C2 S1 C8 C7 1.23(17) . .
C2 S1 C8 C9 -177.06(19) . .
C7 C8 C9 N10 -176.8(16) . .
S1 C8 C9 N10 1.3(16) . .
C7 C8 C9 C11 1.5(3) . 2_666
S1 C8 C9 C11 179.62(15) . 2_666
C7 C8 C9 C10 -178.3(16) . .
S1 C8 C9 C10 -0.2(16) . .
C11 C9 N10 C11 1(3) 2_666 .
C8 C9 N10 C11 179.6(17) . .
C11 C9 C10 C11 -1(3) 2_666 .
C8 C9 C10 C11 178.5(13) . .
C9 N10 C11 C9 -1(3) . 2_666
C9 N10 C11 C12 179.4(18) . .
C9 C10 C11 C9 1(3) . 2_666
C9 C10 C11 C12 -179.3(13) . .
N10 C11 C12 C13 -178.2(16) . .
C9 C11 C12 C13 2.5(3) 2_666 .
C10 C11 C12 C13 -176.8(16) . .
N10 C11 C12 S19 1.9(16) . .
C9 C11 C12 S19 -177.37(15) 2_666 .
C10 C11 C12 S19 3.2(16) . .
C11 C12 C13 C14 178.76(19) . .
S19 C12 C13 C14 -1.3(2) . .
C11 C12 C13 C7 -1.5(3) . 2_666
S19 C12 C13 C7 178.47(14) . 2_666
C12 C13 C14 C18 0.7(3) . .
C7 C13 C14 C18 -179.1(2) 2_666 .
C12 C13 C14 S15 -178.84(18) . .
C7 C13 C14 S15 1.4(4) 2_666 .
C18 C14 S15 C16 -0.52(18) . .
C13 C14 S15 C16 179.0(2) . .
C14 S15 C16 C17 0.4(2) . .
C14 S15 C16 C26 -177.8(2) . .
C26 C16 C17 C18 177.8(3) . .
S15 C16 C17 C18 -0.2(3) . .
C13 C14 C18 C17 -179.15(19) . .
S15 C14 C18 C17 0.5(3) . .
C13 C14 C18 S19 0.2(2) . .
S15 C14 C18 S19 179.88(11) . .
C16 C17 C18 C14 -0.2(3) . .
C16 C17 C18 S19 -179.4(2) . .
C14 C18 S19 C12 -0.81(18) . .
C17 C18 S19 C12 178.4(3) . .
C13 C12 S19 C18 1.24(17) . .
C11 C12 S19 C18 -178.84(19) . .
C3 C4 C20 C21 -106.7(3) . .
S5 C4 C20 C21 70.3(3) . .
C4 C20 C21 C22 -176.2(3) . .
C20 C21 C22 C23 178.6(3) . .
C21 C22 C23 C24 -177.6(3) . .
C22 C23 C24 C25 179.6(3) . .
C17 C16 C26 C27 -114.8(3) . .
S15 C16 C26 C27 63.1(4) . .
C16 C26 C27 C28' -177.5(6) . .
C16 C26 C27 C28 174.4(8) . .
C26 C27 C28 C29 -173.2(11) . .
C27 C28 C29 C30 -28(3) . .
C28 C29 C30 C31 -179.2(18) . .
C26 C27 C28' C29' -176.7(7) . .
C27 C28' C29' C30' -177.0(8) . .
C28' C29' C30' C31' 178.7(9) . .
