#------------------------------------------------------------------------------
#$Date: 2020-10-06 12:29:08 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257629 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/90/1559033.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_1559033
loop_
_publ_author_name
'Dekkiche, Hervé'
'Gemma, Andrea'
'Tabatabaei, Fatemeh'
'Batsanov, Andrei S.'
'Niehaus, Thomas'
'Gotsmann, Bernd'
'Bryce, Martin R.'
_publ_section_title
;
 Electronic conductance and thermopower of single-molecule junctions of
 oligo(phenyleneethynylene) derivatives.
;
_journal_issue                   36
_journal_name_full               Nanoscale
_journal_page_first              18908
_journal_page_last               18917
_journal_paper_doi               10.1039/d0nr04413j
_journal_volume                  12
_journal_year                    2020
_chemical_formula_moiety         'C34 H22 S2'
_chemical_formula_sum            'C34 H22 S2'
_chemical_formula_weight         494.63
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-12-15
_audit_creation_method
;
Olex2 1.3-alpha
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_audit_update_record
;
2020-04-13 deposited with the CCDC.	2020-09-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.171(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.7811(4)
_cell_length_b                   23.2361(11)
_cell_length_c                   11.2452(5)
_cell_measurement_reflns_used    9977
_cell_measurement_temperature    120
_cell_measurement_theta_max      30.55
_cell_measurement_theta_min      2.19
_cell_volume                     2428.29(19)
_computing_cell_refinement       'SAINT v8.38A (Bruker, 2017)'
_computing_data_collection       'APEX3 v.2016.1-0 (Bruker, 2016)'
_computing_data_reduction        'SAINT v8.38A (Bruker, 2017)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015a)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2015)'
_diffrn_ambient_temperature      120
_diffrn_detector                 'Bruker PHOTON 100 CMOS'
_diffrn_detector_area_resol_mean 10.4
_diffrn_detector_type            'CMOS sensor'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       '3-circle area detector diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0539
_diffrn_reflns_av_unetI/netI     0.0390
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            57742
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.034
_diffrn_reflns_theta_min         2.098
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec I\mS microsource'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.242
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9513
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker, 2016) was used for absorption correction.
wR2(int) was 0.1280 before and 0.0504 after correction.
The Ratio of minimum to maximum transmission is 0.9513.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_description       rhomb
_exptl_crystal_F_000             1032
_exptl_crystal_preparation       'single-molecule junction'
_exptl_crystal_recrystallization_method
'slow exchange of hexane into DCM solution'
_exptl_crystal_size_max          0.567
_exptl_crystal_size_mid          0.454
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.496
_refine_diff_density_min         -0.449
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     333
_refine_ls_number_reflns         7116
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0720
_refine_ls_R_factor_gt           0.0465
_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)+(0.0640P)²+0.9731P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1140
_refine_ls_wR_factor_ref         0.1245
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5256
_reflns_number_total             7116
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nr04413j2.cif
_cod_data_source_block           OPE3-An_19s370
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 1559032--1559033.cif.
;
_cod_database_code               1559033
_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_max   0.960
_shelx_estimated_absorpt_t_min   0.875
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
2. Restrained distances
 C34A-C33 \\sim C34B-C33
 with sigma of 0.02
 S2-C34B \\sim S2-C34A
 with sigma of 0.02
 S1-C24B \\sim S1-C24A
 with sigma of 0.02
 C24B-C23 \\sim C24A-C23
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C24B) = Uanis(C24A)
Uanis(C34B) = Uanis(C34A)
4. Others
 Sof(H23C)=Sof(H23D)=Sof(C24B)=Sof(H24C)=Sof(H24D)=1-FVAR(1)
 Sof(H23A)=Sof(H23B)=Sof(C24A)=Sof(H24A)=Sof(H24B)=FVAR(1)
 Sof(H33C)=Sof(H33D)=Sof(C34B)=Sof(H34C)=Sof(H34D)=1-FVAR(2)
 Sof(H33A)=Sof(H33B)=Sof(C34A)=Sof(H34A)=Sof(H34B)=FVAR(2)
5.a Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B), C23(H23C,H23D), C33(H33A,H33B), C33(H33C,H33D), C24A(H24A,
 H24B), C34A(H34A,H34B), C24B(H24C,H24D), C34B(H34C,H34D)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C10(H10), C11(H11), C12(H12), C13(H13),
 C18(H18), C19(H19), C22(H22), C28(H28), C29(H29), C32(H32)
;
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_submission_special_instructions 'No special instructions were received'
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 1.33869(5) 0.74238(2) 0.88726(5) 0.03117(12) Uani 1 1 d D . . . .
S2 S 0.06809(5) 0.06791(2) 0.35110(4) 0.03058(12) Uani 1 1 d D . . . .
C1 C 0.69398(15) 0.48073(6) 0.63762(13) 0.0152(3) Uani 1 1 d . . . . .
C2 C 0.63009(15) 0.45877(6) 0.72504(13) 0.0153(3) Uani 1 1 d . . . . .
C3 C 0.66701(17) 0.48055(6) 0.84939(14) 0.0190(3) Uani 1 1 d . . . . .
H3 H 0.737390 0.510021 0.875181 0.023 Uiso 1 1 calc R U . . .
C4 C 0.60263(18) 0.45963(7) 0.93192(15) 0.0232(3) Uani 1 1 d . . . . .
H4 H 0.628451 0.474667 1.014524 0.028 Uiso 1 1 calc R U . . .
C5 C 0.49774(18) 0.41573(7) 0.89552(15) 0.0244(3) Uani 1 1 d . . . . .
H5 H 0.451995 0.402071 0.953187 0.029 Uiso 1 1 calc R U . . .
C6 C 0.46190(17) 0.39291(7) 0.77816(15) 0.0205(3) Uani 1 1 d . . . . .
H6 H 0.393102 0.362726 0.755653 0.025 Uiso 1 1 calc R U . . .
C7 C 0.52613(15) 0.41366(6) 0.68847(14) 0.0156(3) Uani 1 1 d . . . . .
C8 C 0.49036(15) 0.39043(6) 0.56635(14) 0.0165(3) Uani 1 1 d . . . . .
C9 C 0.55444(16) 0.41244(6) 0.47885(14) 0.0163(3) Uani 1 1 d . . . . .
C10 C 0.52099(17) 0.38972(7) 0.35544(15) 0.0219(3) Uani 1 1 d . . . . .
H10 H 0.451952 0.359754 0.329888 0.026 Uiso 1 1 calc R U . . .
C11 C 0.58648(19) 0.41031(7) 0.27336(15) 0.0259(4) Uani 1 1 d . . . . .
H11 H 0.562856 0.394548 0.191482 0.031 Uiso 1 1 calc R U . . .
C12 C 0.68929(18) 0.45495(7) 0.30937(15) 0.0247(3) Uani 1 1 d . . . . .
H12 H 0.735063 0.468744 0.251831 0.030 Uiso 1 1 calc R U . . .
C13 C 0.72321(17) 0.47835(7) 0.42614(14) 0.0205(3) Uani 1 1 d . . . . .
H13 H 0.791563 0.508681 0.448775 0.025 Uiso 1 1 calc R U . . .
C14 C 0.65734(15) 0.45785(6) 0.51484(13) 0.0158(3) Uani 1 1 d . . . . .
C15 C 0.79812(16) 0.52571(6) 0.67435(14) 0.0178(3) Uani 1 1 d . . . . .
C16 C 0.88771(16) 0.56258(6) 0.70720(14) 0.0186(3) Uani 1 1 d . . . . .
C17 C 0.99613(16) 0.60573(6) 0.75329(14) 0.0178(3) Uani 1 1 d . . . . .
C18 C 1.07222(17) 0.60813(7) 0.88093(15) 0.0211(3) Uani 1 1 d . . . . .
H18 H 1.051773 0.581012 0.936303 0.025 Uiso 1 1 calc R U . . .
C19 C 1.17689(17) 0.64946(7) 0.92774(15) 0.0229(3) Uani 1 1 d . . . . .
H19 H 1.227548 0.651211 1.014766 0.027 Uiso 1 1 calc R U . . .
C20 C 1.20674(17) 0.68838(7) 0.84540(16) 0.0218(3) Uani 1 1 d . . . . .
C21 C 1.13272(17) 0.68659(6) 0.71712(15) 0.0209(3) Uani 1 1 d . . . . .
C22 C 1.02744(17) 0.64537(7) 0.67131(15) 0.0203(3) Uani 1 1 d . . . . .
H22 H 0.976319 0.643905 0.584350 0.024 Uiso 1 1 calc R U . . .
C23 C 1.1794(2) 0.73240(8) 0.64353(18) 0.0315(4) Uani 1 1 d D . . . .
H23A H 1.108763 0.764287 0.623031 0.038 Uiso 0.802(7) 1 calc R U P A 1
H23B H 1.187343 0.716259 0.564474 0.038 Uiso 0.802(7) 1 calc R U P A 1
H23C H 1.227572 0.714135 0.587739 0.038 Uiso 0.198(7) 1 calc R U P A 2
H23D H 1.093684 0.753200 0.590523 0.038 Uiso 0.198(7) 1 calc R U P A 2
C25 C 0.39445(16) 0.34266(7) 0.53282(15) 0.0201(3) Uani 1 1 d . . . . .
C26 C 0.32625(16) 0.29934(7) 0.50533(15) 0.0207(3) Uani 1 1 d . . . . .
C27 C 0.25763(16) 0.24432(6) 0.47340(15) 0.0188(3) Uani 1 1 d . . . . .
C28 C 0.27281(17) 0.20220(7) 0.56530(15) 0.0205(3) Uani 1 1 d . . . . .
H28 H 0.322183 0.211314 0.650235 0.025 Uiso 1 1 calc R U . . .
C29 C 0.21703(18) 0.14728(7) 0.53474(16) 0.0232(3) Uani 1 1 d . . . . .
H29 H 0.228069 0.118859 0.597764 0.028 Uiso 1 1 calc R U . . .
C30 C 0.14466(17) 0.13470(6) 0.40999(15) 0.0208(3) Uani 1 1 d . . . . .
C31 C 0.12586(16) 0.17643(7) 0.31725(14) 0.0201(3) Uani 1 1 d . . . . .
C32 C 0.18229(17) 0.23102(7) 0.34863(15) 0.0207(3) Uani 1 1 d . . . . .
H32 H 0.169899 0.259478 0.285496 0.025 Uiso 1 1 calc R U . . .
C33 C 0.0399(2) 0.15558(8) 0.18917(17) 0.0317(4) Uani 1 1 d D . . . .
H33A H 0.078572 0.171825 0.124842 0.038 Uiso 0.908(4) 1 calc R U P B 1
H33B H -0.062129 0.167270 0.169447 0.038 Uiso 0.908(4) 1 calc R U P B 1
H33C H -0.034670 0.184312 0.148183 0.038 Uiso 0.092(4) 1 calc R U P B 2
H33D H 0.103765 0.150495 0.136857 0.038 Uiso 0.092(4) 1 calc R U P B 2
C24A C 1.3271(3) 0.75429(14) 0.7266(2) 0.0313(7) Uani 0.802(7) 1 d D . P A 1
H24A H 1.337163 0.795827 0.711630 0.038 Uiso 0.802(7) 1 calc R U P A 1
H24B H 1.405157 0.733324 0.706459 0.038 Uiso 0.802(7) 1 calc R U P A 1
C34A C 0.0529(2) 0.09020(9) 0.19244(19) 0.0314(5) Uani 0.908(4) 1 d D . P B 1
H34A H 0.139032 0.078102 0.170482 0.038 Uiso 0.908(4) 1 calc R U P B 1
H34B H -0.033153 0.072615 0.131985 0.038 Uiso 0.908(4) 1 calc R U P B 1
C24B C 1.2772(14) 0.7730(5) 0.7254(9) 0.0313(7) Uani 0.198(7) 1 d D . P A 2
H24C H 1.227648 0.810190 0.725305 0.038 Uiso 0.198(7) 1 calc R U P A 2
H24D H 1.360910 0.779905 0.695586 0.038 Uiso 0.198(7) 1 calc R U P A 2
C34B C -0.029(2) 0.1004(7) 0.2009(15) 0.0314(5) Uani 0.092(4) 1 d D . P B 2
H34C H -0.026359 0.074378 0.131906 0.038 Uiso 0.092(4) 1 calc R U P B 2
H34D H -0.130437 0.106909 0.195613 0.038 Uiso 0.092(4) 1 calc R U P B 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'
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 0.00 0.0850
1.00 0.00 0.00 0.0380
-1.00 -1.00 1.00 0.1690
0.00 1.00 -1.00 0.1960
0.00 0.00 1.00 0.1320
0.00 1.00 0.00 0.1660
0.00 -2.00 -1.00 0.2010
0.00 -1.00 0.00 0.3010
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
C20 S1 C24A 91.71(9) . . ?
C20 S1 C24B 91.4(3) . . ?
C30 S2 C34A 90.75(8) . . ?
C30 S2 C34B 91.1(5) . . ?
C2 C1 C14 120.64(13) . . ?
C2 C1 C15 119.54(13) . . ?
C14 C1 C15 119.82(13) . . ?
C1 C2 C3 121.52(13) . . ?
C1 C2 C7 119.58(13) . . ?
C3 C2 C7 118.90(13) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.82(14) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 H4 119.7 . . ?
C3 C4 C5 120.51(15) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 H5 119.8 . . ?
C6 C5 C4 120.36(15) . . ?
C6 C5 H5 119.8 . . ?
C5 C6 H6 119.5 . . ?
C5 C6 C7 121.03(15) . . ?
C7 C6 H6 119.5 . . ?
C6 C7 C2 118.35(13) . . ?
C8 C7 C2 119.85(13) . . ?
C8 C7 C6 121.80(14) . . ?
C7 C8 C9 120.51(13) . . ?
C7 C8 C25 119.79(13) . . ?
C9 C8 C25 119.63(13) . . ?
C8 C9 C10 121.74(14) . . ?
C8 C9 C14 119.71(13) . . ?
C10 C9 C14 118.54(13) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 C9 121.05(15) . . ?
C11 C10 H10 119.5 . . ?
C10 C11 H11 119.8 . . ?
C10 C11 C12 120.39(15) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.43(15) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 H13 119.6 . . ?
C12 C13 C14 120.85(15) . . ?
C14 C13 H13 119.6 . . ?
C1 C14 C9 119.69(13) . . ?
C1 C14 C13 121.57(14) . . ?
C9 C14 C13 118.72(13) . . ?
C16 C15 C1 178.41(17) . . ?
C15 C16 C17 176.94(16) . . ?
C18 C17 C16 119.76(14) . . ?
C18 C17 C22 119.57(14) . . ?
C22 C17 C16 120.67(14) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 C17 120.86(14) . . ?
C19 C18 H18 119.6 . . ?
C18 C19 H19 120.6 . . ?
C18 C19 C20 118.89(15) . . ?
C20 C19 H19 120.6 . . ?
C19 C20 S1 125.19(13) . . ?
C19 C20 C21 121.29(14) . . ?
C21 C20 S1 113.50(12) . . ?
C20 C21 C23 113.46(14) . . ?
C22 C21 C20 119.40(14) . . ?
C22 C21 C23 127.14(15) . . ?
C17 C22 H22 120.0 . . ?
C21 C22 C17 119.98(15) . . ?
C21 C22 H22 120.0 . . ?
C21 C23 H23A 110.4 . . ?
C21 C23 H23B 110.4 . . ?
C21 C23 H23C 109.4 . . ?
C21 C23 H23D 109.4 . . ?
C21 C23 C24A 106.73(16) . . ?
H23A C23 H23B 108.6 . . ?
H23C C23 H23D 108.0 . . ?
C24A C23 H23A 110.4 . . ?
C24A C23 H23B 110.4 . . ?
C24B C23 C21 111.4(4) . . ?
C24B C23 H23C 109.4 . . ?
C24B C23 H23D 109.4 . . ?
C26 C25 C8 173.30(16) . . ?
C25 C26 C27 174.22(16) . . ?
C28 C27 C26 120.32(14) . . ?
C28 C27 C32 119.18(14) . . ?
C32 C27 C26 120.38(14) . . ?
C27 C28 H28 119.4 . . ?
C29 C28 C27 121.18(14) . . ?
C29 C28 H28 119.4 . . ?
C28 C29 H29 120.7 . . ?
C28 C29 C30 118.69(15) . . ?
C30 C29 H29 120.7 . . ?
C29 C30 S2 125.99(12) . . ?
C29 C30 C31 121.01(14) . . ?
C31 C30 S2 112.99(12) . . ?
C30 C31 C33 113.35(14) . . ?
C32 C31 C30 119.84(14) . . ?
C32 C31 C33 126.80(15) . . ?
C27 C32 H32 120.0 . . ?
C31 C32 C27 120.07(15) . . ?
C31 C32 H32 120.0 . . ?
C31 C33 H33A 110.5 . . ?
C31 C33 H33B 110.5 . . ?
C31 C33 H33C 109.8 . . ?
C31 C33 H33D 109.8 . . ?
C31 C33 C34A 106.30(15) . . ?
H33A C33 H33B 108.7 . . ?
H33C C33 H33D 108.3 . . ?
C34A C33 H33A 110.5 . . ?
C34A C33 H33B 110.5 . . ?
C34B C33 C31 109.2(6) . . ?
C34B C33 H33C 109.8 . . ?
C34B C33 H33D 109.8 . . ?
S1 C24A H24A 110.1 . . ?
S1 C24A H24B 110.1 . . ?
C23 C24A S1 108.20(15) . . ?
C23 C24A H24A 110.1 . . ?
C23 C24A H24B 110.1 . . ?
H24A C24A H24B 108.4 . . ?
S2 C34A H34A 110.4 . . ?
S2 C34A H34B 110.4 . . ?
C33 C34A S2 106.75(13) . . ?
C33 C34A H34A 110.4 . . ?
C33 C34A H34B 110.4 . . ?
H34A C34A H34B 108.6 . . ?
S1 C24B H24C 110.0 . . ?
S1 C24B H24D 110.0 . . ?
C23 C24B S1 108.6(6) . . ?
C23 C24B H24C 110.0 . . ?
C23 C24B H24D 110.0 . . ?
H24C C24B H24D 108.4 . . ?
S2 C34B H34C 109.9 . . ?
S2 C34B H34D 109.9 . . ?
C33 C34B S2 109.0(9) . . ?
C33 C34B H34C 109.9 . . ?
C33 C34B H34D 109.9 . . ?
H34C C34B H34D 108.3 . . ?
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 C20 1.7556(16) . ?
S1 C24A 1.796(3) . ?
S1 C24B 1.871(10) . ?
S2 C30 1.7603(15) . ?
S2 C34A 1.819(2) . ?
S2 C34B 1.823(15) . ?
C1 C2 1.414(2) . ?
C1 C14 1.417(2) . ?
C1 C15 1.428(2) . ?
C2 C3 1.424(2) . ?
C2 C7 1.429(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.363(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.414(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.363(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.428(2) . ?
C7 C8 1.414(2) . ?
C8 C9 1.417(2) . ?
C8 C25 1.426(2) . ?
C9 C10 1.424(2) . ?
C9 C14 1.427(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.364(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.413(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.363(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.427(2) . ?
C15 C16 1.198(2) . ?
C16 C17 1.434(2) . ?
C17 C18 1.397(2) . ?
C17 C22 1.403(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.383(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.389(2) . ?
C20 C21 1.398(2) . ?
C21 C22 1.383(2) . ?
C21 C23 1.504(2) . ?
C22 H22 0.9500 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 H23C 0.9900 . ?
C23 H23D 0.9900 . ?
C23 C24A 1.541(3) . ?
C23 C24B 1.450(10) . ?
C25 C26 1.194(2) . ?
C26 C27 1.437(2) . ?
C27 C28 1.397(2) . ?
C27 C32 1.401(2) . ?
C28 H28 0.9500 . ?
C28 C29 1.388(2) . ?
C29 H29 0.9500 . ?
C29 C30 1.391(2) . ?
C30 C31 1.394(2) . ?
C31 C32 1.384(2) . ?
C31 C33 1.504(2) . ?
C32 H32 0.9500 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 H33C 0.9900 . ?
C33 H33D 0.9900 . ?
C33 C34A 1.524(3) . ?
C33 C34B 1.471(14) . ?
C24A H24A 0.9900 . ?
C24A H24B 0.9900 . ?
C34A H34A 0.9900 . ?
C34A H34B 0.9900 . ?
C24B H24C 0.9900 . ?
C24B H24D 0.9900 . ?
C34B H34C 0.9900 . ?
C34B H34D 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
S1 C20 C21 C22 178.93(12) . . . . ?
S1 C20 C21 C23 -1.66(18) . . . . ?
S2 C30 C31 C32 -178.91(12) . . . . ?
S2 C30 C31 C33 2.18(18) . . . . ?
C1 C2 C3 C4 178.85(14) . . . . ?
C1 C2 C7 C6 -179.12(13) . . . . ?
C1 C2 C7 C8 1.4(2) . . . . ?
C2 C1 C14 C9 0.3(2) . . . . ?
C2 C1 C14 C13 -178.37(13) . . . . ?
C2 C3 C4 C5 0.1(2) . . . . ?
C2 C7 C8 C9 -1.4(2) . . . . ?
C2 C7 C8 C25 175.49(13) . . . . ?
C3 C2 C7 C6 1.0(2) . . . . ?
C3 C2 C7 C8 -178.49(13) . . . . ?
C3 C4 C5 C6 1.4(2) . . . . ?
C4 C5 C6 C7 -1.7(2) . . . . ?
C5 C6 C7 C2 0.5(2) . . . . ?
C5 C6 C7 C8 179.91(15) . . . . ?
C6 C7 C8 C9 179.14(13) . . . . ?
C6 C7 C8 C25 -3.9(2) . . . . ?
C7 C2 C3 C4 -1.2(2) . . . . ?
C7 C8 C9 C10 179.70(14) . . . . ?
C7 C8 C9 C14 0.9(2) . . . . ?
C8 C9 C10 C11 -178.20(15) . . . . ?
C8 C9 C14 C1 -0.3(2) . . . . ?
C8 C9 C14 C13 178.42(13) . . . . ?
C9 C10 C11 C12 -0.1(2) . . . . ?
C10 C9 C14 C1 -179.18(13) . . . . ?
C10 C9 C14 C13 -0.4(2) . . . . ?
C10 C11 C12 C13 -0.6(2) . . . . ?
C11 C12 C13 C14 0.8(2) . . . . ?
C12 C13 C14 C1 178.42(14) . . . . ?
C12 C13 C14 C9 -0.3(2) . . . . ?
C14 C1 C2 C3 179.04(13) . . . . ?
C14 C1 C2 C7 -0.9(2) . . . . ?
C14 C9 C10 C11 0.6(2) . . . . ?
C15 C1 C2 C3 0.1(2) . . . . ?
C15 C1 C2 C7 -179.85(13) . . . . ?
C15 C1 C14 C9 179.28(13) . . . . ?
C15 C1 C14 C13 0.6(2) . . . . ?
C16 C17 C18 C19 -179.76(15) . . . . ?
C16 C17 C22 C21 -179.73(14) . . . . ?
C17 C18 C19 C20 -0.8(2) . . . . ?
C18 C17 C22 C21 -0.2(2) . . . . ?
C18 C19 C20 S1 -178.28(12) . . . . ?
C18 C19 C20 C21 0.3(2) . . . . ?
C19 C20 C21 C22 0.2(2) . . . . ?
C19 C20 C21 C23 179.60(16) . . . . ?
C20 S1 C24A C23 22.2(2) . . . . ?
C20 S1 C24B C23 -12.0(8) . . . . ?
C20 C21 C22 C17 -0.2(2) . . . . ?
C20 C21 C23 C24A 18.0(2) . . . . ?
C20 C21 C23 C24B -7.9(7) . . . . ?
C21 C23 C24A S1 -26.0(3) . . . . ?
C21 C23 C24B S1 13.0(10) . . . . ?
C22 C17 C18 C19 0.7(2) . . . . ?
C22 C21 C23 C24A -162.7(2) . . . . ?
C22 C21 C23 C24B 171.4(7) . . . . ?
C23 C21 C22 C17 -179.56(16) . . . . ?
C25 C8 C9 C10 2.8(2) . . . . ?
C25 C8 C9 C14 -176.06(13) . . . . ?
C26 C27 C28 C29 -174.82(15) . . . . ?
C26 C27 C32 C31 175.05(14) . . . . ?
C27 C28 C29 C30 -0.2(2) . . . . ?
C28 C27 C32 C31 -1.0(2) . . . . ?
C28 C29 C30 S2 179.16(12) . . . . ?
C28 C29 C30 C31 -1.1(2) . . . . ?
C29 C30 C31 C32 1.3(2) . . . . ?
C29 C30 C31 C33 -177.58(15) . . . . ?
C30 S2 C34A C33 -27.28(15) . . . . ?
C30 S2 C34B C33 19.2(13) . . . . ?
C30 C31 C32 C27 -0.2(2) . . . . ?
C30 C31 C33 C34A -22.6(2) . . . . ?
C30 C31 C33 C34B 12.5(10) . . . . ?
C31 C33 C34A S2 32.06(18) . . . . ?
C31 C33 C34B S2 -20.9(14) . . . . ?
C32 C27 C28 C29 1.2(2) . . . . ?
C32 C31 C33 C34A 158.56(17) . . . . ?
C32 C31 C33 C34B -166.3(10) . . . . ?
C33 C31 C32 C27 178.51(15) . . . . ?
C24A S1 C20 C19 166.21(19) . . . . ?
C24A S1 C20 C21 -12.48(17) . . . . ?
C34A S2 C30 C29 -165.14(16) . . . . ?
C34A S2 C30 C31 15.11(14) . . . . ?
C24B S1 C20 C19 -173.5(5) . . . . ?
C24B S1 C20 C21 7.8(5) . . . . ?
C34B S2 C30 C29 167.4(8) . . . . ?
C34B S2 C30 C31 -12.4(8) . . . . ?
