#------------------------------------------------------------------------------
#$Date: 2022-02-04 22:02:23 +0200 (Fri, 04 Feb 2022) $
#$Revision: 272771 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/84/7158427.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_7158427
loop_
_publ_author_name
'Sartucci, Jenna L.'
'Maity, Arindam'
'Mohanan, Manikandan'
'Bertke, Jeffery'
'Kertesz, Miklos'
'Gavvalapalli, Nagarjuna'
_publ_section_title
;
 Molecular tetrominoes: selective masking of the donor π-face to control
 the configuration of donor-acceptor complexes.
;
_journal_issue                   2
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              375
_journal_page_last               386
_journal_paper_doi               10.1039/d1ob02293h
_journal_volume                  20
_journal_year                    2022
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C36 H34 S2'
_chemical_formula_sum            'C36 H34 S2'
_chemical_formula_weight         530.75
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     intrinsic
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-05-25 deposited with the CCDC.	2021-11-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.8779(6)
_cell_length_b                   14.0953(7)
_cell_length_c                   16.4691(7)
_cell_measurement_reflns_used    9821
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      2.24
_cell_volume                     2757.3(2)
_computing_cell_refinement       'SAINT V8.37A (Bruker, 2005)'
_computing_data_collection       'APEX3 V2016.5-0 (Bruker, 2016)'
_computing_data_reduction
; 
SAINT V8.37A, XPREP v2014/2, SADABS V2016/2 (Bruker, 2016) 
;
_computing_molecular_graphics    'SHELXLE v932 (Hubschle, 2011)'
_computing_publication_material  'XCIF V2014-2 (Bruker, 2014)'
_computing_structure_refinement  'SHELX-2018-3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELX-2014-5 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'Bruker D8 Quest/Photon 100'
_diffrn_measurement_method       'profile data from φ and ω scans'
_diffrn_radiation_monochromator  'multilayer mirrors'
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_av_unetI/netI     0.0096
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            172579
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.360
_diffrn_reflns_theta_min         1.902
_exptl_absorpt_coefficient_mu    0.217
_exptl_absorpt_correction_T_max  0.96301
_exptl_absorpt_correction_T_min  0.95117
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2016/2 (Bruker, 2016)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.331
_exptl_crystal_size_mid          0.322
_exptl_crystal_size_min          0.299
_refine_diff_density_max         0.493
_refine_diff_density_min         -0.256
_refine_diff_density_rms         0.050
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.45(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         6860
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0337
_refine_ls_R_factor_gt           0.0335
_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)+(0.0461P)²+1.2658P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0900
_refine_ls_wR_factor_ref         0.0901
_reflns_Friedel_coverage         0.792
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                6798
_reflns_number_total             6860
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ob02293h3.cif
_cod_data_source_block           B19227_a
_cod_depositor_comments
'Adding full bibliography for 7158425--7158427.cif.'
_cod_database_code               7158427
_shelx_shelxl_version_number     2018/3
_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   0.931
_shelx_estimated_absorpt_t_max   0.938
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -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 0.32560(4) 0.66240(4) 0.80742(3) 0.01859(11) Uani 1 1 d . . . . .
S2 S 0.36544(5) 0.56466(4) 0.42504(3) 0.02288(13) Uani 1 1 d . . . . .
C1 C 0.39933(18) 0.54840(15) 0.80893(13) 0.0190(4) Uani 1 1 d . . . . .
H1A H 0.478857 0.558617 0.824655 0.023 Uiso 1 1 calc R U . . .
H1B H 0.364284 0.506459 0.849991 0.023 Uiso 1 1 calc R U . . .
C2 C 0.39488(19) 0.50113(15) 0.72718(13) 0.0186(4) Uani 1 1 d . . . . .
C3 C 0.48888(18) 0.50011(15) 0.67484(13) 0.0183(4) Uani 1 1 d . . . . .
C4 C 0.47389(19) 0.47427(15) 0.59358(13) 0.0196(4) Uani 1 1 d . . . . .
H4 H 0.537499 0.471990 0.558672 0.024 Uiso 1 1 calc R U . . .
C5 C 0.36786(19) 0.45174(14) 0.56239(13) 0.0181(4) Uani 1 1 d . . . . .
C6 C 0.27692(19) 0.44488(15) 0.61610(14) 0.0192(4) Uani 1 1 d . . . . .
C7 C 0.29268(18) 0.46837(15) 0.69823(14) 0.0189(4) Uani 1 1 d . . . . .
H7 H 0.231470 0.461575 0.734903 0.023 Uiso 1 1 calc R U . . .
C8 C 0.3521(2) 0.44695(16) 0.47205(13) 0.0217(4) Uani 1 1 d . . . . .
H8A H 0.276755 0.420590 0.459827 0.026 Uiso 1 1 calc R U . . .
H8B H 0.409176 0.403773 0.448484 0.026 Uiso 1 1 calc R U . . .
C9 C 0.59885(19) 0.53592(15) 0.70095(13) 0.0196(4) Uani 1 1 d . . . . .
C10 C 0.6850(2) 0.56945(17) 0.71998(13) 0.0226(4) Uani 1 1 d . . . . .
C11 C 0.7900(2) 0.61378(17) 0.74209(13) 0.0203(4) Uani 1 1 d . . . . .
C12 C 0.8831(2) 0.55921(17) 0.76503(14) 0.0231(4) Uani 1 1 d . . . . .
H12 H 0.876752 0.492078 0.767300 0.028 Uiso 1 1 calc R U . . .
C13 C 0.9844(2) 0.60227(19) 0.78447(15) 0.0259(5) Uani 1 1 d . . . . .
H13 H 1.047768 0.564572 0.798620 0.031 Uiso 1 1 calc R U . . .
C14 C 0.9935(2) 0.70024(19) 0.78328(15) 0.0282(5) Uani 1 1 d . . . . .
H14 H 1.062487 0.729705 0.797951 0.034 Uiso 1 1 calc R U . . .
C15 C 0.9025(2) 0.75506(18) 0.76085(15) 0.0288(5) Uani 1 1 d . . . . .
H15 H 0.909598 0.822176 0.759364 0.035 Uiso 1 1 calc R U . . .
C16 C 0.8004(2) 0.71294(17) 0.74036(14) 0.0249(5) Uani 1 1 d . . . . .
H16 H 0.737942 0.751181 0.725254 0.030 Uiso 1 1 calc R U . . .
C17 C 0.1655(2) 0.41934(15) 0.58786(13) 0.0213(4) Uani 1 1 d . . . . .
C18 C 0.0744(2) 0.39750(16) 0.56562(14) 0.0221(4) Uani 1 1 d . . . . .
C19 C -0.03599(19) 0.36819(15) 0.53973(14) 0.0195(4) Uani 1 1 d . . . . .
C20 C -0.1305(2) 0.38574(18) 0.58828(15) 0.0260(5) Uani 1 1 d . . . . .
H20 H -0.122013 0.417480 0.638799 0.031 Uiso 1 1 calc R U . . .
C21 C -0.2363(2) 0.35706(18) 0.56301(19) 0.0314(6) Uani 1 1 d . . . . .
H21 H -0.299936 0.368573 0.596512 0.038 Uiso 1 1 calc R U . . .
C22 C -0.2497(2) 0.31181(18) 0.4894(2) 0.0328(6) Uani 1 1 d . . . . .
H22 H -0.322525 0.292532 0.472168 0.039 Uiso 1 1 calc R U . . .
C23 C -0.1569(2) 0.29443(17) 0.44034(17) 0.0294(5) Uani 1 1 d . . . . .
H23 H -0.166661 0.264307 0.389222 0.035 Uiso 1 1 calc R U . . .
C24 C -0.0502(2) 0.32069(16) 0.46545(14) 0.0218(4) Uani 1 1 d . . . . .
H24 H 0.013354 0.306630 0.432538 0.026 Uiso 1 1 calc R U . . .
C25 C 0.41289(18) 0.73498(15) 0.74028(13) 0.0186(4) Uani 1 1 d . . . . .
H25A H 0.437330 0.791883 0.770793 0.022 Uiso 1 1 calc R U . . .
H25B H 0.481372 0.698324 0.726498 0.022 Uiso 1 1 calc R U . . .
C26 C 0.35759(17) 0.76811(14) 0.66043(13) 0.0159(4) Uani 1 1 d . . . . .
C27 C 0.4397(2) 0.83534(17) 0.61713(14) 0.0230(4) Uani 1 1 d . . . . .
H27A H 0.511013 0.801605 0.605601 0.028 Uiso 1 1 calc R U . . .
H27B H 0.456818 0.890041 0.652743 0.028 Uiso 1 1 calc R U . . .
C28 C 0.3875(2) 0.87098(17) 0.53693(16) 0.0279(5) Uani 1 1 d . . . . .
H28 H 0.441549 0.914652 0.509200 0.034 Uiso 1 1 calc R U . . .
C29 C 0.3615(2) 0.78619(17) 0.48101(14) 0.0249(5) Uani 1 1 d . . . . .
H29A H 0.327827 0.809296 0.429708 0.030 Uiso 1 1 calc R U . . .
H29B H 0.432245 0.752449 0.467652 0.030 Uiso 1 1 calc R U . . .
C30 C 0.27981(19) 0.71791(15) 0.52304(13) 0.0189(4) Uani 1 1 d . . . . .
C31 C 0.33238(18) 0.68470(14) 0.60340(12) 0.0161(4) Uani 1 1 d . . . . .
H31A H 0.280125 0.640241 0.630707 0.019 Uiso 1 1 calc R U . . .
H31B H 0.403121 0.650106 0.591848 0.019 Uiso 1 1 calc R U . . .
C32 C 0.24787(19) 0.82239(16) 0.67772(14) 0.0208(4) Uani 1 1 d . . . . .
H32A H 0.263810 0.877268 0.713439 0.025 Uiso 1 1 calc R U . . .
H32B H 0.193998 0.780268 0.706084 0.025 Uiso 1 1 calc R U . . .
C33 C 0.1957(2) 0.85733(17) 0.59751(15) 0.0251(5) Uani 1 1 d . . . . .
H33 H 0.124146 0.892017 0.609313 0.030 Uiso 1 1 calc R U . . .
C34 C 0.2782(3) 0.92431(17) 0.55540(17) 0.0320(6) Uani 1 1 d . . . . .
H34A H 0.294270 0.979309 0.590959 0.038 Uiso 1 1 calc R U . . .
H34B H 0.244742 0.948247 0.504307 0.038 Uiso 1 1 calc R U . . .
C35 C 0.1706(2) 0.77220(17) 0.54302(15) 0.0236(4) Uani 1 1 d . . . . .
H35A H 0.134963 0.794280 0.492057 0.028 Uiso 1 1 calc R U . . .
H35B H 0.117110 0.729201 0.570824 0.028 Uiso 1 1 calc R U . . .
C36 C 0.2490(2) 0.63340(16) 0.46792(14) 0.0217(4) Uani 1 1 d . . . . .
H36A H 0.202919 0.657791 0.422371 0.026 Uiso 1 1 calc R U . . .
H36B H 0.200852 0.589577 0.499569 0.026 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 0.0033 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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 0.00 -1.00 0.1020
-1.00 1.00 1.00 0.1210
1.00 1.00 0.00 0.0830
0.00 -1.00 1.00 0.1630
0.00 -1.00 4.00 0.0980
0.00 1.00 0.00 0.1270
1.00 -4.00 -1.00 0.1380
2.00 -1.00 -2.00 0.1220
1.00 0.00 -1.00 0.0930
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
C25 S1 C1 103.18(10) . . ?
C36 S2 C8 104.50(11) . . ?
C2 C1 S1 111.11(15) . . ?
C2 C1 H1A 109.4 . . ?
S1 C1 H1A 109.4 . . ?
C2 C1 H1B 109.4 . . ?
S1 C1 H1B 109.4 . . ?
H1A C1 H1B 108.0 . . ?
C7 C2 C3 118.7(2) . . ?
C7 C2 C1 119.2(2) . . ?
C3 C2 C1 121.60(19) . . ?
C4 C3 C2 119.1(2) . . ?
C4 C3 C9 119.0(2) . . ?
C2 C3 C9 121.52(19) . . ?
C5 C4 C3 121.7(2) . . ?
C5 C4 H4 119.1 . . ?
C3 C4 H4 119.1 . . ?
C4 C5 C6 118.63(19) . . ?
C4 C5 C8 119.1(2) . . ?
C6 C5 C8 121.8(2) . . ?
C5 C6 C7 119.3(2) . . ?
C5 C6 C17 121.3(2) . . ?
C7 C6 C17 119.3(2) . . ?
C2 C7 C6 121.8(2) . . ?
C2 C7 H7 119.1 . . ?
C6 C7 H7 119.1 . . ?
C5 C8 S2 111.48(15) . . ?
C5 C8 H8A 109.3 . . ?
S2 C8 H8A 109.3 . . ?
C5 C8 H8B 109.3 . . ?
S2 C8 H8B 109.3 . . ?
H8A C8 H8B 108.0 . . ?
C10 C9 C3 176.2(2) . . ?
C9 C10 C11 178.0(3) . . ?
C12 C11 C16 118.9(2) . . ?
C12 C11 C10 120.9(2) . . ?
C16 C11 C10 120.2(2) . . ?
C13 C12 C11 120.5(2) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C14 C13 C12 120.1(2) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C15 C14 C13 120.1(2) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C14 C15 C16 120.6(2) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C15 C16 C11 119.8(2) . . ?
C15 C16 H16 120.1 . . ?
C11 C16 H16 120.1 . . ?
C18 C17 C6 179.1(3) . . ?
C17 C18 C19 178.3(3) . . ?
C20 C19 C24 119.0(2) . . ?
C20 C19 C18 120.7(2) . . ?
C24 C19 C18 120.3(2) . . ?
C21 C20 C19 120.3(2) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C22 C21 C20 120.3(2) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C21 C22 C23 120.1(2) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C24 C23 C22 120.4(2) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C23 C24 C19 119.9(2) . . ?
C23 C24 H24 120.1 . . ?
C19 C24 H24 120.1 . . ?
C26 C25 S1 116.32(15) . . ?
C26 C25 H25A 108.2 . . ?
S1 C25 H25A 108.2 . . ?
C26 C25 H25B 108.2 . . ?
S1 C25 H25B 108.2 . . ?
H25A C25 H25B 107.4 . . ?
C31 C26 C27 108.22(17) . . ?
C31 C26 C32 109.22(17) . . ?
C27 C26 C32 108.49(18) . . ?
C31 C26 C25 111.91(16) . . ?
C27 C26 C25 108.20(17) . . ?
C32 C26 C25 110.71(17) . . ?
C26 C27 C28 110.08(18) . . ?
C26 C27 H27A 109.6 . . ?
C28 C27 H27A 109.6 . . ?
C26 C27 H27B 109.6 . . ?
C28 C27 H27B 109.6 . . ?
H27A C27 H27B 108.2 . . ?
C34 C28 C29 109.3(2) . . ?
C34 C28 C27 109.3(2) . . ?
C29 C28 C27 109.85(19) . . ?
C34 C28 H28 109.5 . . ?
C29 C28 H28 109.5 . . ?
C27 C28 H28 109.5 . . ?
C30 C29 C28 110.12(19) . . ?
C30 C29 H29A 109.6 . . ?
C28 C29 H29A 109.6 . . ?
C30 C29 H29B 109.6 . . ?
C28 C29 H29B 109.6 . . ?
H29A C29 H29B 108.1 . . ?
C29 C30 C31 108.85(18) . . ?
C29 C30 C36 111.70(19) . . ?
C31 C30 C36 111.62(17) . . ?
C29 C30 C35 108.53(18) . . ?
C31 C30 C35 108.02(18) . . ?
C36 C30 C35 108.00(18) . . ?
C26 C31 C30 111.91(16) . . ?
C26 C31 H31A 109.2 . . ?
C30 C31 H31A 109.2 . . ?
C26 C31 H31B 109.2 . . ?
C30 C31 H31B 109.2 . . ?
H31A C31 H31B 107.9 . . ?
C26 C32 C33 109.93(18) . . ?
C26 C32 H32A 109.7 . . ?
C33 C32 H32A 109.7 . . ?
C26 C32 H32B 109.7 . . ?
C33 C32 H32B 109.7 . . ?
H32A C32 H32B 108.2 . . ?
C34 C33 C35 110.1(2) . . ?
C34 C33 C32 109.2(2) . . ?
C35 C33 C32 109.35(18) . . ?
C34 C33 H33 109.4 . . ?
C35 C33 H33 109.4 . . ?
C32 C33 H33 109.4 . . ?
C33 C34 C28 109.31(19) . . ?
C33 C34 H34A 109.8 . . ?
C28 C34 H34A 109.8 . . ?
C33 C34 H34B 109.8 . . ?
C28 C34 H34B 109.8 . . ?
H34A C34 H34B 108.3 . . ?
C33 C35 C30 110.51(19) . . ?
C33 C35 H35A 109.5 . . ?
C30 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C30 C35 H35B 109.5 . . ?
H35A C35 H35B 108.1 . . ?
C30 C36 S2 117.16(16) . . ?
C30 C36 H36A 108.0 . . ?
S2 C36 H36A 108.0 . . ?
C30 C36 H36B 108.0 . . ?
S2 C36 H36B 108.0 . . ?
H36A C36 H36B 107.3 . . ?
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 C25 1.829(2) . ?
S1 C1 1.830(2) . ?
S2 C36 1.831(2) . ?
S2 C8 1.838(2) . ?
C1 C2 1.503(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C7 1.383(3) . ?
C2 C3 1.411(3) . ?
C3 C4 1.398(3) . ?
C3 C9 1.465(3) . ?
C4 C5 1.397(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.400(3) . ?
C5 C8 1.501(3) . ?
C6 C7 1.405(3) . ?
C6 C17 1.449(3) . ?
C7 H7 0.9500 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.170(3) . ?
C10 C11 1.442(3) . ?
C11 C12 1.399(3) . ?
C11 C16 1.403(3) . ?
C12 C13 1.386(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.385(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.379(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.392(4) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.183(3) . ?
C18 C19 1.439(3) . ?
C19 C20 1.401(3) . ?
C19 C24 1.405(3) . ?
C20 C21 1.384(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.380(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.388(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.383(3) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.542(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C31 1.534(3) . ?
C26 C27 1.535(3) . ?
C26 C32 1.538(3) . ?
C27 C28 1.543(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C34 1.530(4) . ?
C28 C29 1.540(3) . ?
C28 H28 1.0000 . ?
C29 C30 1.532(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.536(3) . ?
C30 C36 1.542(3) . ?
C30 C35 1.542(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.540(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.527(4) . ?
C33 C35 1.528(3) . ?
C33 H33 1.0000 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
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
C25 S1 C1 C2 -66.93(17) . . . . ?
S1 C1 C2 C7 -67.9(2) . . . . ?
S1 C1 C2 C3 103.9(2) . . . . ?
C7 C2 C3 C4 5.7(3) . . . . ?
C1 C2 C3 C4 -166.1(2) . . . . ?
C7 C2 C3 C9 178.48(19) . . . . ?
C1 C2 C3 C9 6.7(3) . . . . ?
C2 C3 C4 C5 1.6(3) . . . . ?
C9 C3 C4 C5 -171.33(19) . . . . ?
C3 C4 C5 C6 -7.1(3) . . . . ?
C3 C4 C5 C8 165.8(2) . . . . ?
C4 C5 C6 C7 5.2(3) . . . . ?
C8 C5 C6 C7 -167.5(2) . . . . ?
C4 C5 C6 C17 -178.4(2) . . . . ?
C8 C5 C6 C17 8.9(3) . . . . ?
C3 C2 C7 C6 -7.6(3) . . . . ?
C1 C2 C7 C6 164.3(2) . . . . ?
C5 C6 C7 C2 2.1(3) . . . . ?
C17 C6 C7 C2 -174.3(2) . . . . ?
C4 C5 C8 S2 -67.9(2) . . . . ?
C6 C5 C8 S2 104.8(2) . . . . ?
C36 S2 C8 C5 -63.37(18) . . . . ?
C16 C11 C12 C13 -1.0(4) . . . . ?
C10 C11 C12 C13 178.6(2) . . . . ?
C11 C12 C13 C14 1.6(4) . . . . ?
C12 C13 C14 C15 -1.6(4) . . . . ?
C13 C14 C15 C16 1.0(4) . . . . ?
C14 C15 C16 C11 -0.4(4) . . . . ?
C12 C11 C16 C15 0.4(4) . . . . ?
C10 C11 C16 C15 -179.2(2) . . . . ?
C24 C19 C20 C21 -0.4(3) . . . . ?
C18 C19 C20 C21 -179.8(2) . . . . ?
C19 C20 C21 C22 -0.7(4) . . . . ?
C20 C21 C22 C23 0.3(4) . . . . ?
C21 C22 C23 C24 1.2(4) . . . . ?
C22 C23 C24 C19 -2.2(4) . . . . ?
C20 C19 C24 C23 1.8(3) . . . . ?
C18 C19 C24 C23 -178.7(2) . . . . ?
C1 S1 C25 C26 115.81(16) . . . . ?
S1 C25 C26 C31 -66.3(2) . . . . ?
S1 C25 C26 C27 174.59(15) . . . . ?
S1 C25 C26 C32 55.8(2) . . . . ?
C31 C26 C27 C28 58.9(2) . . . . ?
C32 C26 C27 C28 -59.4(2) . . . . ?
C25 C26 C27 C28 -179.61(18) . . . . ?
C26 C27 C28 C34 60.2(2) . . . . ?
C26 C27 C28 C29 -59.8(3) . . . . ?
C34 C28 C29 C30 -60.8(3) . . . . ?
C27 C28 C29 C30 59.1(3) . . . . ?
C28 C29 C30 C31 -58.0(2) . . . . ?
C28 C29 C30 C36 178.3(2) . . . . ?
C28 C29 C30 C35 59.4(2) . . . . ?
C27 C26 C31 C30 -59.5(2) . . . . ?
C32 C26 C31 C30 58.4(2) . . . . ?
C25 C26 C31 C30 -178.67(18) . . . . ?
C29 C30 C31 C26 59.2(2) . . . . ?
C36 C30 C31 C26 -177.01(18) . . . . ?
C35 C30 C31 C26 -58.4(2) . . . . ?
C31 C26 C32 C33 -58.0(2) . . . . ?
C27 C26 C32 C33 59.8(2) . . . . ?
C25 C26 C32 C33 178.38(18) . . . . ?
C26 C32 C33 C34 -60.8(2) . . . . ?
C26 C32 C33 C35 59.8(2) . . . . ?
C35 C33 C34 C28 -59.4(3) . . . . ?
C32 C33 C34 C28 60.7(3) . . . . ?
C29 C28 C34 C33 60.0(3) . . . . ?
C27 C28 C34 C33 -60.3(3) . . . . ?
C34 C33 C35 C30 59.2(2) . . . . ?
C32 C33 C35 C30 -60.9(3) . . . . ?
C29 C30 C35 C33 -58.6(2) . . . . ?
C31 C30 C35 C33 59.3(2) . . . . ?
C36 C30 C35 C33 -179.82(19) . . . . ?
C29 C30 C36 S2 53.7(2) . . . . ?
C31 C30 C36 S2 -68.4(2) . . . . ?
C35 C30 C36 S2 172.98(16) . . . . ?
C8 S2 C36 C30 114.38(17) . . . . ?
