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#$Date: 2025-07-06 17:13:47 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300599 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/42/1574294.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_1574294
loop_
_publ_author_name
'Knyazev, Daniil A.'
'George, Malini'
'Werz, Daniel B.'
_publ_section_title
;
 (3 + 2)-Cycloaddition of bicyclobutanes and thioketones: access to
 2-thiabicyclo[2.1.1]hexanes without the use of catalysts or light
;
_journal_issue                   19
_journal_name_full               'Chemical Science'
_journal_page_first              8588
_journal_page_last               8593
_journal_paper_doi               10.1039/D5SC00125K
_journal_volume                  16
_journal_year                    2025
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C30 H26 O S'
_chemical_formula_sum            'C30 H26 O S'
_chemical_formula_weight         434.57
_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     direct
_audit_creation_method
;FinalCif V144 by Daniel Kratzert, Freiburg 2024, 
https://dkratzert.de/finalcif.html
;
_audit_update_record
;
2024-10-22 deposited with the CCDC.	2025-04-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   7.683(5)
_cell_length_b                   15.401(8)
_cell_length_c                   37.98(2)
_cell_measurement_reflns_used    9971
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.5485
_cell_measurement_theta_min      2.645
_cell_volume                     4494(4)
_computing_cell_refinement       'SAINT V8.41'
_computing_data_collection
'Bruker BIS 2018.9.0.3/05-Dec-2018 and APEX5_2023.9-2'
_computing_data_reduction        'SAINT V8.41'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 8.3
_diffrn_detector_type            'Bruker APEXII'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX2 QUAZAR'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1031
_diffrn_reflns_av_unetI/netI     0.0522
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            152829
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.157
_diffrn_reflns_theta_min         1.072
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           0.6
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.165
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6829
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction: 
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 
(2015) 3-10
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_description       plate
_exptl_crystal_F_000             1840
_exptl_crystal_recrystallization_method
'Crystals were obtained at room temperature by slow solvent evaporation from asolution of the compound dissolved in dichloromethane.'
_exptl_crystal_size_max          0.289
_exptl_crystal_size_mid          0.138
_exptl_crystal_size_min          0.036
_refine_diff_density_max         0.955
_refine_diff_density_min         -0.455
_refine_diff_density_rms         0.078
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.42(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     763
_refine_ls_number_reflns         12109
_refine_ls_number_restraints     2618
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0891
_refine_ls_R_factor_gt           0.0700
_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)+(0.0597P)²+8.5017P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1693
_refine_ls_wR_factor_ref         0.1791
_reflns_Friedel_coverage         0.790
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                9713
_reflns_number_total             12109
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc00125k2.cif
_cod_data_source_block           Werz_dk320HT_1
_cod_depositor_comments
'Adding full bibliography for 1574291--1574294.cif.'
_cod_original_cell_volume        4495(4)
_cod_database_code               1574294
_shelx_shelxl_version_number     2019/3
_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.
;
_olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800'
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 0.79457(17) 0.51583(8) 0.70981(3) 0.0225(3) Uani 1 1 d . . . . .
S2 S 0.19050(17) 0.47840(8) 0.28925(3) 0.0225(3) Uani 1 1 d . . . . .
O1 O 0.7259(6) 0.3111(3) 0.61257(11) 0.0342(10) Uani 1 1 d . . . . .
O2 O 0.3121(7) 0.6771(3) 0.38653(10) 0.0388(11) Uani 1 1 d . . . . .
C1 C 0.5785(7) 0.4871(4) 0.69335(13) 0.0257(11) Uani 1 1 d . . . . .
H1 H 0.473638 0.503306 0.707496 0.031 Uiso 1 1 calc R U . . .
C2 C 0.5896(7) 0.5157(4) 0.65471(13) 0.0240(10) Uani 1 1 d . . . . .
H2A H 0.647603 0.572313 0.650900 0.029 Uiso 1 1 calc R U . . .
H2B H 0.478921 0.511395 0.641489 0.029 Uiso 1 1 calc R U . . .
C3 C 0.7117(7) 0.4349(3) 0.65109(13) 0.0219(10) Uani 1 1 d . . . . .
C4 C 0.8874(6) 0.4597(3) 0.66975(12) 0.0181(9) Uani 1 1 d . . . . .
C5 C 0.5977(7) 0.3936(4) 0.68032(14) 0.0269(12) Uani 1 1 d . . . . .
H5A H 0.488395 0.366774 0.671801 0.032 Uiso 1 1 calc R U . . .
H5B H 0.661278 0.354612 0.696576 0.032 Uiso 1 1 calc R U . . .
C6 C 0.7133(6) 0.3902(3) 0.61515(13) 0.0191(9) Uani 1 1 d . . . . .
C7 C 0.9990(6) 0.3855(3) 0.68428(12) 0.0172(10) Uani 1 1 d . . . . .
C8 C 0.9804(7) 0.2985(3) 0.67471(14) 0.0243(11) Uani 1 1 d . . . . .
H8 H 0.892669 0.282125 0.658376 0.029 Uiso 1 1 calc R U . . .
C9 C 1.0912(8) 0.2347(3) 0.68920(14) 0.0263(11) Uani 1 1 d . . . . .
H9 H 1.079171 0.175932 0.682030 0.032 Uiso 1 1 calc R U . . .
C10 C 1.2172(7) 0.2566(3) 0.71371(13) 0.0192(10) Uani 1 1 d . . . . .
C11 C 1.2346(6) 0.3432(3) 0.72346(14) 0.0207(10) Uani 1 1 d . . . . .
H11 H 1.319363 0.359229 0.740464 0.025 Uiso 1 1 calc R U . . .
C12 C 1.1290(6) 0.4062(3) 0.70853(13) 0.0196(9) Uani 1 1 d . . . . .
H12 H 1.145580 0.465258 0.714987 0.023 Uiso 1 1 calc R U . . .
C13 C 1.3331(8) 0.1885(4) 0.72994(14) 0.0288(12) Uani 1 1 d . . . . .
H13A H 1.452992 0.210167 0.730829 0.043 Uiso 1 1 calc R U . . .
H13B H 1.328864 0.135551 0.715685 0.043 Uiso 1 1 calc R U . . .
H13C H 1.292871 0.175677 0.753861 0.043 Uiso 1 1 calc R U . . .
C14 C 0.9986(6) 0.5192(3) 0.64693(12) 0.0166(9) Uani 1 1 d . . . . .
C15 C 0.9902(7) 0.6100(3) 0.64841(14) 0.0217(10) Uani 1 1 d . . . . .
H15 H 0.917147 0.637063 0.665340 0.026 Uiso 1 1 calc R U . . .
C16 C 1.0878(7) 0.6613(4) 0.62537(13) 0.0248(11) Uani 1 1 d . . . . .
H16 H 1.080814 0.722754 0.627039 0.030 Uiso 1 1 calc R U . . .
C17 C 1.1940(7) 0.6243(3) 0.60024(14) 0.0250(11) Uani 1 1 d . . . . .
C18 C 1.2001(7) 0.5324(4) 0.59811(14) 0.0252(11) Uani 1 1 d . . . . .
H18 H 1.271287 0.505399 0.580849 0.030 Uiso 1 1 calc R U . . .
C19 C 1.1032(6) 0.4817(3) 0.62095(12) 0.0208(10) Uani 1 1 d . . . . .
H19 H 1.107946 0.420300 0.618922 0.025 Uiso 1 1 calc R U . . .
C20 C 1.3037(10) 0.6793(4) 0.5765(2) 0.0457(17) Uani 1 1 d . . . . .
H20A H 1.292678 0.658494 0.552209 0.069 Uiso 1 1 calc R U . . .
H20B H 1.425690 0.675649 0.583876 0.069 Uiso 1 1 calc R U . . .
H20C H 1.264563 0.739785 0.577830 0.069 Uiso 1 1 calc R U . . .
C21 C 0.4073(7) 0.5037(4) 0.30518(14) 0.0274(11) Uani 1 1 d . . . . .
H21 H 0.510574 0.486356 0.290778 0.033 Uiso 1 1 calc R U . . .
C22 C 0.3955(7) 0.4738(4) 0.34401(13) 0.0264(11) Uani 1 1 d . . . . .
H22A H 0.506873 0.475743 0.357093 0.032 Uiso 1 1 calc R U . . .
H22B H 0.333811 0.418020 0.347609 0.032 Uiso 1 1 calc R U . . .
C23 C 0.2771(6) 0.5578(3) 0.34826(13) 0.0192(10) Uani 1 1 d . . . . .
C24 C 0.0995(6) 0.5348(3) 0.32916(12) 0.0183(9) Uani 1 1 d . . . . .
C25 C 0.3940(7) 0.5984(4) 0.31896(13) 0.0259(11) Uani 1 1 d . . . . .
H25A H 0.332596 0.638875 0.302963 0.031 Uiso 1 1 calc R U . . .
H25B H 0.505028 0.623198 0.327530 0.031 Uiso 1 1 calc R U . . .
C26 C 0.2713(7) 0.6017(4) 0.38380(14) 0.0232(11) Uani 1 1 d . . . . .
C27 C -0.0140(6) 0.4765(4) 0.35200(12) 0.0198(10) Uani 1 1 d . . . . .
C28 C -0.0051(7) 0.3870(3) 0.35191(13) 0.0223(10) Uani 1 1 d . . . . .
H28 H 0.067482 0.358324 0.335324 0.027 Uiso 1 1 calc R U . . .
C29 C -0.1017(7) 0.3380(4) 0.37594(14) 0.0267(11) Uani 1 1 d . . . . .
H29 H -0.092436 0.276497 0.375380 0.032 Uiso 1 1 calc R U . . .
C30 C -0.2108(7) 0.3763(4) 0.40062(15) 0.0293(12) Uani 1 1 d . . . . .
C31 C -0.2227(7) 0.4664(4) 0.40014(14) 0.0253(11) Uani 1 1 d . . . . .
H31 H -0.295904 0.494867 0.416678 0.030 Uiso 1 1 calc R U . . .
C32 C -0.1288(7) 0.5161(4) 0.37575(12) 0.0219(10) Uani 1 1 d . . . . .
H32 H -0.143217 0.577341 0.375307 0.026 Uiso 1 1 calc R U . . .
C33 C -0.3127(9) 0.3232(5) 0.42628(19) 0.0491(19) Uani 1 1 d . . . . .
H33A H -0.375745 0.361784 0.442346 0.074 Uiso 1 1 calc R U . . .
H33B H -0.233237 0.286259 0.439817 0.074 Uiso 1 1 calc R U . . .
H33C H -0.395968 0.286672 0.413521 0.074 Uiso 1 1 calc R U . . .
C34 C -0.0043(6) 0.6125(3) 0.31570(12) 0.0182(10) Uani 1 1 d . . . . .
C35 C -0.1360(6) 0.5947(3) 0.29091(13) 0.0203(10) Uani 1 1 d . . . . .
H35 H -0.154095 0.536631 0.283367 0.024 Uiso 1 1 calc R U . . .
C36 C -0.2394(6) 0.6602(3) 0.27733(14) 0.0204(10) Uani 1 1 d . . . . .
H36 H -0.325952 0.646321 0.260387 0.024 Uiso 1 1 calc R U . . .
C37 C -0.2188(7) 0.7466(3) 0.28807(16) 0.0239(11) Uani 1 1 d . . . . .
C38 C -0.0906(8) 0.7634(4) 0.31250(14) 0.0267(11) Uani 1 1 d . . . . .
H38 H -0.074840 0.821355 0.320492 0.032 Uiso 1 1 calc R U . . .
C39 C 0.0170(8) 0.6981(3) 0.32590(14) 0.0251(11) Uani 1 1 d . . . . .
H39 H 0.105978 0.712642 0.342239 0.030 Uiso 1 1 calc R U . . .
C40 C -0.3311(9) 0.8163(4) 0.27225(15) 0.0314(13) Uani 1 1 d . . . . .
H40A H -0.292036 0.873245 0.280659 0.047 Uiso 1 1 calc R U . . .
H40B H -0.452425 0.807044 0.279240 0.047 Uiso 1 1 calc R U . . .
H40C H -0.321943 0.814175 0.246528 0.047 Uiso 1 1 calc R U . . .
C1_1 C 0.2294(6) 0.4665(4) 0.42170(14) 0.0195(10) Uani 0.909(3) 1 d D U P A 1
H1_1 H 0.283764 0.431571 0.404263 0.023 Uiso 0.909(3) 1 calc R U P A 1
C2_1 C 0.2090(6) 0.5545(3) 0.41593(12) 0.0202(9) Uani 0.909(3) 1 d D U P A 1
C3_1 C 0.1269(7) 0.6067(4) 0.44238(13) 0.0223(9) Uani 0.909(3) 1 d D U P A 1
H3_1 H 0.113344 0.667350 0.438603 0.027 Uiso 0.909(3) 1 calc R U P A 1
C4_1 C 0.0681(7) 0.5706(3) 0.47282(13) 0.0233(10) Uani 0.909(3) 1 d D U P A 1
H4_1 H 0.012150 0.605988 0.489889 0.028 Uiso 0.909(3) 1 calc R U P A 1
C4A_1 C 0.0895(7) 0.4804(3) 0.47934(12) 0.0201(8) Uani 0.909(3) 1 d D U P A 1
C5_1 C 0.0330(8) 0.4408(4) 0.51099(14) 0.0252(10) Uani 0.909(3) 1 d D U P A 1
H5_1 H -0.019554 0.475425 0.528746 0.030 Uiso 0.909(3) 1 calc R U P A 1
C6_1 C 0.0529(8) 0.3534(4) 0.51648(15) 0.0283(11) Uani 0.909(3) 1 d D U P A 1
H6_1 H 0.010837 0.327882 0.537595 0.034 Uiso 0.909(3) 1 calc R U P A 1
C7_1 C 0.1353(8) 0.3014(4) 0.49098(14) 0.0255(10) Uani 0.909(3) 1 d D U P A 1
H7_1 H 0.152309 0.241209 0.495259 0.031 Uiso 0.909(3) 1 calc R U P A 1
C8_1 C 0.1917(8) 0.3379(3) 0.45958(13) 0.0228(10) Uani 0.909(3) 1 d D U P A 1
H8_1 H 0.245157 0.302478 0.442212 0.027 Uiso 0.909(3) 1 calc R U P A 1
C8A_1 C 0.1699(7) 0.4276(3) 0.45339(12) 0.0183(8) Uani 0.909(3) 1 d D U P A 1
C1_2 C 0.7216(7) 0.5259(3) 0.57728(13) 0.0185(9) Uani 0.909(3) 1 d D U P A 1
H1_2 H 0.785465 0.555562 0.595004 0.022 Uiso 0.909(3) 1 calc R U P A 1
C2_2 C 0.6708(6) 0.4406(3) 0.58275(12) 0.0180(9) Uani 0.909(3) 1 d D U P A 1
C3_2 C 0.5748(7) 0.3973(3) 0.55609(13) 0.0202(9) Uani 0.909(3) 1 d D U P A 1
H3_2 H 0.542111 0.338381 0.559438 0.024 Uiso 0.909(3) 1 calc R U P A 1
C4_2 C 0.5279(7) 0.4392(3) 0.52538(13) 0.0221(9) Uani 0.909(3) 1 d D U P A 1
H4_2 H 0.460086 0.409740 0.508209 0.027 Uiso 0.909(3) 1 calc R U P A 1
C4A_2 C 0.5807(6) 0.5254(3) 0.51953(12) 0.0198(8) Uani 0.909(3) 1 d D U P A 1
C5_2 C 0.5378(8) 0.5708(4) 0.48808(14) 0.0244(10) Uani 0.909(3) 1 d D U P A 1
H5_2 H 0.472196 0.542111 0.470358 0.029 Uiso 0.909(3) 1 calc R U P A 1
C6_2 C 0.5886(7) 0.6543(4) 0.48285(14) 0.0257(10) Uani 0.909(3) 1 d D U P A 1
H6_2 H 0.555456 0.683677 0.461911 0.031 Uiso 0.909(3) 1 calc R U P A 1
C7_2 C 0.6908(8) 0.6979(4) 0.50846(14) 0.0252(10) Uani 0.909(3) 1 d D U P A 1
H7_2 H 0.728524 0.755767 0.504443 0.030 Uiso 0.909(3) 1 calc R U P A 1
C8_2 C 0.7351(8) 0.6557(3) 0.53922(14) 0.0217(10) Uani 0.909(3) 1 d D U P A 1
H8_2 H 0.803882 0.684772 0.556327 0.026 Uiso 0.909(3) 1 calc R U P A 1
C8A_2 C 0.6792(7) 0.5694(3) 0.54559(12) 0.0184(8) Uani 0.909(3) 1 d D U P A 1
C1_3 C 0.276(5) 0.473(2) 0.4220(8) 0.018(3) Uani 0.091(3) 1 d D U P A 2
H1_3 H 0.213280 0.443963 0.403836 0.021 Uiso 0.091(3) 1 calc R U P A 2
C2_3 C 0.326(5) 0.559(2) 0.4175(8) 0.018(3) Uani 0.091(3) 1 d D U P A 2
C3_3 C 0.419(5) 0.602(2) 0.4444(8) 0.015(5) Uani 0.091(3) 1 d D U P A 2
H3_3 H 0.453598 0.660615 0.441430 0.018 Uiso 0.091(3) 1 calc R U P A 2
C4_3 C 0.459(6) 0.5573(18) 0.4756(8) 0.016(5) Uani 0.091(3) 1 d D U P A 2
H4_3 H 0.519794 0.586415 0.493832 0.020 Uiso 0.091(3) 1 calc R U P A 2
C4A_3 C 0.409(5) 0.4702(17) 0.4801(7) 0.015(4) Uani 0.091(3) 1 d D U P A 2
C5_3 C 0.456(6) 0.426(2) 0.5114(8) 0.016(5) Uani 0.091(3) 1 d D U P A 2
H5_3 H 0.525423 0.454217 0.528781 0.019 Uiso 0.091(3) 1 calc R U P A 2
C6_3 C 0.397(5) 0.341(2) 0.5162(8) 0.015(5) Uani 0.091(3) 1 d D U P A 2
H6_3 H 0.418139 0.311980 0.537939 0.018 Uiso 0.091(3) 1 calc R U P A 2
C7_3 C 0.308(6) 0.298(2) 0.4891(9) 0.019(4) Uani 0.091(3) 1 d D U P A 2
H7_3 H 0.274463 0.238836 0.492147 0.023 Uiso 0.091(3) 1 calc R U P A 2
C8_3 C 0.269(6) 0.340(2) 0.4576(9) 0.019(3) Uani 0.091(3) 1 d D U P A 2
H8_3 H 0.209112 0.310482 0.439288 0.023 Uiso 0.091(3) 1 calc R U P A 2
C8A_3 C 0.318(6) 0.4274(18) 0.4530(8) 0.018(3) Uani 0.091(3) 1 d D U P A 2
C1_4 C 0.781(5) 0.532(2) 0.5785(8) 0.019(3) Uani 0.091(3) 1 d D U P A 2
H1_4 H 0.735705 0.567580 0.596651 0.023 Uiso 0.091(3) 1 calc R U P A 2
C2_4 C 0.794(4) 0.442(2) 0.5832(8) 0.020(3) Uani 0.091(3) 1 d D U P A 2
C3_4 C 0.860(5) 0.388(2) 0.5566(8) 0.019(4) Uani 0.091(3) 1 d D U P A 2
H3_4 H 0.865033 0.326821 0.560043 0.023 Uiso 0.091(3) 1 calc R U P A 2
C4_4 C 0.918(6) 0.4246(18) 0.5250(9) 0.020(4) Uani 0.091(3) 1 d D U P A 2
H4_4 H 0.966022 0.388575 0.507189 0.025 Uiso 0.091(3) 1 calc R U P A 2
C4A_4 C 0.905(6) 0.5150(18) 0.5196(8) 0.020(4) Uani 0.091(3) 1 d D U P A 2
C5_4 C 0.955(6) 0.553(2) 0.4875(8) 0.022(5) Uani 0.091(3) 1 d D U P A 2
H5_4 H 1.001894 0.518763 0.469171 0.026 Uiso 0.091(3) 1 calc R U P A 2
C6_4 C 0.933(6) 0.643(2) 0.4827(9) 0.021(5) Uani 0.091(3) 1 d D U P A 2
H6_4 H 0.950325 0.667556 0.460020 0.026 Uiso 0.091(3) 1 calc R U P A 2
C7_4 C 0.888(6) 0.697(2) 0.5110(9) 0.024(4) Uani 0.091(3) 1 d D U P A 2
H7_4 H 0.902874 0.758574 0.509480 0.028 Uiso 0.091(3) 1 calc R U P A 2
C8_4 C 0.819(7) 0.6587(19) 0.5416(10) 0.022(3) Uani 0.091(3) 1 d D U P A 2
H8_4 H 0.760764 0.693007 0.558712 0.027 Uiso 0.091(3) 1 calc R U P A 2
C8A_4 C 0.838(6) 0.5684(18) 0.5464(8) 0.020(3) Uani 0.091(3) 1 d D U P A 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'
O O 0.0106 0.0060 '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
_geom_angle_publ_flag
C1 S1 C4 87.5(2) . . ?
C21 S2 C24 88.5(2) . . ?
C5 C1 C2 87.4(4) . . ?
C5 C1 S1 104.5(4) . . ?
C2 C1 S1 101.9(3) . . ?
C5 C1 H1 119.1 . . ?
C2 C1 H1 119.1 . . ?
S1 C1 H1 119.1 . . ?
C1 C2 C3 83.6(4) . . ?
C1 C2 H2A 114.7 . . ?
C3 C2 H2A 114.7 . . ?
C1 C2 H2B 114.7 . . ?
C3 C2 H2B 114.7 . . ?
H2A C2 H2B 111.8 . . ?
C6 C3 C5 117.3(4) . . ?
C6 C3 C2 116.2(4) . . ?
C5 C3 C2 85.7(4) . . ?
C6 C3 C4 120.4(4) . . ?
C5 C3 C4 105.2(4) . . ?
C2 C3 C4 106.4(4) . . ?
C14 C4 C7 109.9(4) . . ?
C14 C4 C3 111.8(4) . . ?
C7 C4 C3 117.5(4) . . ?
C14 C4 S1 113.3(3) . . ?
C7 C4 S1 105.2(3) . . ?
C3 C4 S1 98.6(3) . . ?
C1 C5 C3 84.2(4) . . ?
C1 C5 H5A 114.6 . . ?
C3 C5 H5A 114.6 . . ?
C1 C5 H5B 114.6 . . ?
C3 C5 H5B 114.6 . . ?
H5A C5 H5B 111.7 . . ?
O1 C6 C2_2 117.9(4) . . ?
O1 C6 C3 121.3(5) . . ?
C2_2 C6 C3 120.1(4) . . ?
O1 C6 C2_4 114.0(13) . . ?
C3 C6 C2_4 117.7(13) . . ?
C8 C7 C12 117.8(5) . . ?
C8 C7 C4 124.4(4) . . ?
C12 C7 C4 117.8(4) . . ?
C7 C8 C9 120.3(5) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
C10 C9 C8 121.0(5) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
C9 C10 C11 118.7(5) . . ?
C9 C10 C13 121.3(5) . . ?
C11 C10 C13 120.1(5) . . ?
C12 C11 C10 120.4(5) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C11 C12 C7 121.9(5) . . ?
C11 C12 H12 119.1 . . ?
C7 C12 H12 119.1 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C19 C14 C15 117.8(5) . . ?
C19 C14 C4 118.4(4) . . ?
C15 C14 C4 123.5(4) . . ?
C16 C15 C14 121.0(5) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C17 C16 C15 121.2(5) . . ?
C17 C16 H16 119.4 . . ?
C15 C16 H16 119.4 . . ?
C16 C17 C18 118.1(5) . . ?
C16 C17 C20 121.1(5) . . ?
C18 C17 C20 120.8(5) . . ?
C19 C18 C17 120.6(5) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C18 C19 C14 121.3(5) . . ?
C18 C19 H19 119.4 . . ?
C14 C19 H19 119.4 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C25 87.4(4) . . ?
C22 C21 S2 101.5(4) . . ?
C25 C21 S2 104.7(4) . . ?
C22 C21 H21 119.2 . . ?
C25 C21 H21 119.2 . . ?
S2 C21 H21 119.2 . . ?
C21 C22 C23 83.5(4) . . ?
C21 C22 H22A 114.7 . . ?
C23 C22 H22A 114.7 . . ?
C21 C22 H22B 114.7 . . ?
C23 C22 H22B 114.7 . . ?
H22A C22 H22B 111.8 . . ?
C26 C23 C25 118.4(4) . . ?
C26 C23 C24 118.9(4) . . ?
C25 C23 C24 105.0(4) . . ?
C26 C23 C22 118.1(4) . . ?
C25 C23 C22 85.7(4) . . ?
C24 C23 C22 105.3(4) . . ?
C27 C24 C34 110.7(4) . . ?
C27 C24 C23 111.4(4) . . ?
C34 C24 C23 115.2(4) . . ?
C27 C24 S2 113.6(3) . . ?
C34 C24 S2 106.6(3) . . ?
C23 C24 S2 98.7(3) . . ?
C21 C25 C23 84.4(4) . . ?
C21 C25 H25A 114.6 . . ?
C23 C25 H25A 114.6 . . ?
C21 C25 H25B 114.6 . . ?
C23 C25 H25B 114.6 . . ?
H25A C25 H25B 111.7 . . ?
O2 C26 C2_1 118.7(5) . . ?
O2 C26 C2_3 105.9(13) . . ?
O2 C26 C23 119.9(5) . . ?
C2_1 C26 C23 121.3(4) . . ?
C2_3 C26 C23 124.0(14) . . ?
C28 C27 C32 117.9(5) . . ?
C28 C27 C24 124.0(5) . . ?
C32 C27 C24 118.1(5) . . ?
C27 C28 C29 120.7(5) . . ?
C27 C28 H28 119.6 . . ?
C29 C28 H28 119.6 . . ?
C30 C29 C28 122.2(5) . . ?
C30 C29 H29 118.9 . . ?
C28 C29 H29 118.9 . . ?
C29 C30 C31 117.0(5) . . ?
C29 C30 C33 121.6(6) . . ?
C31 C30 C33 121.3(6) . . ?
C30 C31 C32 121.3(5) . . ?
C30 C31 H31 119.4 . . ?
C32 C31 H31 119.4 . . ?
C27 C32 C31 120.8(5) . . ?
C27 C32 H32 119.6 . . ?
C31 C32 H32 119.6 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C39 C34 C35 117.2(5) . . ?
C39 C34 C24 126.3(5) . . ?
C35 C34 C24 116.5(4) . . ?
C36 C35 C34 121.3(5) . . ?
C36 C35 H35 119.3 . . ?
C34 C35 H35 119.3 . . ?
C35 C36 C37 121.2(5) . . ?
C35 C36 H36 119.4 . . ?
C37 C36 H36 119.4 . . ?
C38 C37 C36 117.1(5) . . ?
C38 C37 C40 123.0(5) . . ?
C36 C37 C40 119.8(5) . . ?
C37 C38 C39 122.1(5) . . ?
C37 C38 H38 118.9 . . ?
C39 C38 H38 118.9 . . ?
C34 C39 C38 120.9(5) . . ?
C34 C39 H39 119.5 . . ?
C38 C39 H39 119.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C2_1 C1_1 C8A_1 120.8(5) . . ?
C2_1 C1_1 H1_1 119.6 . . ?
C8A_1 C1_1 H1_1 119.6 . . ?
C1_1 C2_1 C3_1 119.3(5) . . ?
C1_1 C2_1 C26 124.7(5) . . ?
C3_1 C2_1 C26 116.0(5) . . ?
C4_1 C3_1 C2_1 120.8(5) . . ?
C4_1 C3_1 H3_1 119.6 . . ?
C2_1 C3_1 H3_1 119.6 . . ?
C3_1 C4_1 C4A_1 120.7(5) . . ?
C3_1 C4_1 H4_1 119.7 . . ?
C4A_1 C4_1 H4_1 119.7 . . ?
C5_1 C4A_1 C4_1 122.3(5) . . ?
C5_1 C4A_1 C8A_1 118.4(5) . . ?
C4_1 C4A_1 C8A_1 119.4(4) . . ?
C6_1 C5_1 C4A_1 121.2(5) . . ?
C6_1 C5_1 H5_1 119.4 . . ?
C4A_1 C5_1 H5_1 119.4 . . ?
C5_1 C6_1 C7_1 120.3(5) . . ?
C5_1 C6_1 H6_1 119.8 . . ?
C7_1 C6_1 H6_1 119.8 . . ?
C8_1 C7_1 C6_1 120.0(5) . . ?
C8_1 C7_1 H7_1 120.0 . . ?
C6_1 C7_1 H7_1 120.0 . . ?
C7_1 C8_1 C8A_1 120.2(5) . . ?
C7_1 C8_1 H8_1 119.9 . . ?
C8A_1 C8_1 H8_1 119.9 . . ?
C8_1 C8A_1 C4A_1 119.8(4) . . ?
C8_1 C8A_1 C1_1 121.1(5) . . ?
C4A_1 C8A_1 C1_1 119.1(5) . . ?
C2_2 C1_2 C8A_2 120.7(5) . . ?
C2_2 C1_2 H1_2 119.6 . . ?
C8A_2 C1_2 H1_2 119.6 . . ?
C1_2 C2_2 C3_2 119.0(5) . . ?
C1_2 C2_2 C6 123.7(4) . . ?
C3_2 C2_2 C6 117.3(4) . . ?
C4_2 C3_2 C2_2 121.3(5) . . ?
C4_2 C3_2 H3_2 119.4 . . ?
C2_2 C3_2 H3_2 119.4 . . ?
C3_2 C4_2 C4A_2 120.0(5) . . ?
C3_2 C4_2 H4_2 120.0 . . ?
C4A_2 C4_2 H4_2 120.0 . . ?
C4_2 C4A_2 C8A_2 119.6(4) . . ?
C4_2 C4A_2 C5_2 122.0(4) . . ?
C8A_2 C4A_2 C5_2 118.4(5) . . ?
C6_2 C5_2 C4A_2 121.4(5) . . ?
C6_2 C5_2 H5_2 119.3 . . ?
C4A_2 C5_2 H5_2 119.3 . . ?
C5_2 C6_2 C7_2 120.4(5) . . ?
C5_2 C6_2 H6_2 119.8 . . ?
C7_2 C6_2 H6_2 119.8 . . ?
C8_2 C7_2 C6_2 119.6(5) . . ?
C8_2 C7_2 H7_2 120.2 . . ?
C6_2 C7_2 H7_2 120.2 . . ?
C7_2 C8_2 C8A_2 120.8(5) . . ?
C7_2 C8_2 H8_2 119.6 . . ?
C8A_2 C8_2 H8_2 119.6 . . ?
C1_2 C8A_2 C8_2 121.3(5) . . ?
C1_2 C8A_2 C4A_2 119.4(4) . . ?
C8_2 C8A_2 C4A_2 119.4(4) . . ?
C2_3 C1_3 C8A_3 121(2) . . ?
C2_3 C1_3 H1_3 119.7 . . ?
C8A_3 C1_3 H1_3 119.7 . . ?
C1_3 C2_3 C3_3 120(2) . . ?
C1_3 C2_3 C26 116(2) . . ?
C3_3 C2_3 C26 124(2) . . ?
C4_3 C3_3 C2_3 120(2) . . ?
C4_3 C3_3 H3_3 120.2 . . ?
C2_3 C3_3 H3_3 120.2 . . ?
C3_3 C4_3 C4A_3 121(2) . . ?
C3_3 C4_3 H4_3 119.6 . . ?
C4A_3 C4_3 H4_3 119.6 . . ?
C4_3 C4A_3 C8A_3 119.5(18) . . ?
C4_3 C4A_3 C5_3 119(2) . . ?
C8A_3 C4A_3 C5_3 121.2(18) . . ?
C6_3 C5_3 C4A_3 118(2) . . ?
C6_3 C5_3 H5_3 120.8 . . ?
C4A_3 C5_3 H5_3 120.8 . . ?
C5_3 C6_3 C7_3 120(2) . . ?
C5_3 C6_3 H6_3 119.9 . . ?
C7_3 C6_3 H6_3 119.9 . . ?
C8_3 C7_3 C6_3 121(2) . . ?
C8_3 C7_3 H7_3 119.6 . . ?
C6_3 C7_3 H7_3 119.6 . . ?
C7_3 C8_3 C8A_3 120(2) . . ?
C7_3 C8_3 H8_3 120.2 . . ?
C8A_3 C8_3 H8_3 120.2 . . ?
C8_3 C8A_3 C1_3 121(2) . . ?
C8_3 C8A_3 C4A_3 119.4(18) . . ?
C1_3 C8A_3 C4A_3 119.6(18) . . ?
C2_4 C1_4 C8A_4 119(2) . . ?
C2_4 C1_4 H1_4 120.5 . . ?
C8A_4 C1_4 H1_4 120.5 . . ?
C3_4 C2_4 C1_4 121(2) . . ?
C3_4 C2_4 C6 114(2) . . ?
C1_4 C2_4 C6 125(2) . . ?
C2_4 C3_4 C4_4 120(2) . . ?
C2_4 C3_4 H3_4 120.2 . . ?
C4_4 C3_4 H3_4 120.2 . . ?
C3_4 C4_4 C4A_4 120(2) . . ?
C3_4 C4_4 H4_4 120.0 . . ?
C4A_4 C4_4 H4_4 120.0 . . ?
C5_4 C4A_4 C8A_4 118.7(18) . . ?
C5_4 C4A_4 C4_4 121(2) . . ?
C8A_4 C4A_4 C4_4 119.8(18) . . ?
C6_4 C5_4 C4A_4 120(2) . . ?
C6_4 C5_4 H5_4 120.2 . . ?
C4A_4 C5_4 H5_4 120.2 . . ?
C5_4 C6_4 C7_4 121(2) . . ?
C5_4 C6_4 H6_4 119.4 . . ?
C7_4 C6_4 H6_4 119.4 . . ?
C6_4 C7_4 C8_4 118(2) . . ?
C6_4 C7_4 H7_4 120.9 . . ?
C8_4 C7_4 H7_4 120.9 . . ?
C7_4 C8_4 C8A_4 119(2) . . ?
C7_4 C8_4 H8_4 120.4 . . ?
C8A_4 C8_4 H8_4 120.4 . . ?
C4A_4 C8A_4 C8_4 121.2(18) . . ?
C4A_4 C8A_4 C1_4 120.3(18) . . ?
C8_4 C8A_4 C1_4 118(2) . . ?
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 C1 1.829(6) . ?
S1 C4 1.890(5) . ?
S2 C21 1.815(6) . ?
S2 C24 1.882(5) . ?
O1 C6 1.227(7) . ?
O2 C26 1.207(7) . ?
C1 C5 1.530(8) . ?
C1 C2 1.535(7) . ?
C1 H1 1.0000 . ?
C2 C3 1.564(8) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C6 1.529(7) . ?
C3 C5 1.551(7) . ?
C3 C4 1.572(7) . ?
C4 C14 1.523(7) . ?
C4 C7 1.532(7) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C2_2 1.491(7) . ?
C6 C2_4 1.58(3) . ?
C7 C8 1.395(7) . ?
C7 C12 1.396(7) . ?
C8 C9 1.412(8) . ?
C8 H8 0.9500 . ?
C9 C10 1.384(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.390(7) . ?
C10 C13 1.507(7) . ?
C11 C12 1.387(7) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C19 1.398(7) . ?
C14 C15 1.401(7) . ?
C15 C16 1.398(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.379(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.419(8) . ?
C17 C20 1.497(8) . ?
C18 C19 1.384(7) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.548(7) . ?
C21 C25 1.553(8) . ?
C21 H21 1.0000 . ?
C22 C23 1.591(7) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C26 1.510(7) . ?
C23 C25 1.560(7) . ?
C23 C24 1.586(7) . ?
C24 C27 1.522(7) . ?
C24 C34 1.527(7) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C2_1 1.499(7) . ?
C26 C2_3 1.50(3) . ?
C27 C28 1.381(8) . ?
C27 C32 1.401(7) . ?
C28 C29 1.397(7) . ?
C28 H28 0.9500 . ?
C29 C30 1.389(8) . ?
C29 H29 0.9500 . ?
C30 C31 1.392(8) . ?
C30 C33 1.494(8) . ?
C31 C32 1.401(7) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C39 1.383(7) . ?
C34 C35 1.409(7) . ?
C35 C36 1.384(7) . ?
C35 H35 0.9500 . ?
C36 C37 1.400(7) . ?
C36 H36 0.9500 . ?
C37 C38 1.378(8) . ?
C37 C40 1.503(7) . ?
C38 C39 1.399(8) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C1_1 C2_1 1.382(7) . ?
C1_1 C8A_1 1.420(7) . ?
C1_1 H1_1 0.9500 . ?
C2_1 C3_1 1.434(7) . ?
C3_1 C4_1 1.361(7) . ?
C3_1 H3_1 0.9500 . ?
C4_1 C4A_1 1.420(7) . ?
C4_1 H4_1 0.9500 . ?
C4A_1 C5_1 1.416(7) . ?
C4A_1 C8A_1 1.420(6) . ?
C5_1 C6_1 1.370(7) . ?
C5_1 H5_1 0.9500 . ?
C6_1 C7_1 1.408(7) . ?
C6_1 H6_1 0.9500 . ?
C7_1 C8_1 1.388(7) . ?
C7_1 H7_1 0.9500 . ?
C8_1 C8A_1 1.410(7) . ?
C8_1 H8_1 0.9500 . ?
C1_2 C2_2 1.387(7) . ?
C1_2 C8A_2 1.415(7) . ?
C1_2 H1_2 0.9500 . ?
C2_2 C3_2 1.419(6) . ?
C3_2 C4_2 1.381(7) . ?
C3_2 H3_2 0.9500 . ?
C4_2 C4A_2 1.407(7) . ?
C4_2 H4_2 0.9500 . ?
C4A_2 C8A_2 1.418(6) . ?
C4A_2 C5_2 1.423(7) . ?
C5_2 C6_2 1.358(7) . ?
C5_2 H5_2 0.9500 . ?
C6_2 C7_2 1.419(7) . ?
C6_2 H6_2 0.9500 . ?
C7_2 C8_2 1.380(7) . ?
C7_2 H7_2 0.9500 . ?
C8_2 C8A_2 1.417(7) . ?
C8_2 H8_2 0.9500 . ?
C1_3 C2_3 1.399(18) . ?
C1_3 C8A_3 1.406(17) . ?
C1_3 H1_3 0.9500 . ?
C2_3 C3_3 1.405(18) . ?
C3_3 C4_3 1.403(18) . ?
C3_3 H3_3 0.9500 . ?
C4_3 C4A_3 1.406(17) . ?
C4_3 H4_3 0.9500 . ?
C4A_3 C8A_3 1.410(17) . ?
C4A_3 C5_3 1.413(17) . ?
C5_3 C6_3 1.405(18) . ?
C5_3 H5_3 0.9500 . ?
C6_3 C7_3 1.405(18) . ?
C6_3 H6_3 0.9500 . ?
C7_3 C8_3 1.399(18) . ?
C7_3 H7_3 0.9500 . ?
C8_3 C8A_3 1.402(17) . ?
C8_3 H8_3 0.9500 . ?
C1_4 C2_4 1.403(18) . ?
C1_4 C8A_4 1.411(17) . ?
C1_4 H1_4 0.9500 . ?
C2_4 C3_4 1.400(18) . ?
C3_4 C4_4 1.401(18) . ?
C3_4 H3_4 0.9500 . ?
C4_4 C4A_4 1.411(17) . ?
C4_4 H4_4 0.9500 . ?
C4A_4 C5_4 1.407(17) . ?
C4A_4 C8A_4 1.408(17) . ?
C5_4 C6_4 1.403(18) . ?
C5_4 H5_4 0.9500 . ?
C6_4 C7_4 1.405(18) . ?
C6_4 H6_4 0.9500 . ?
C7_4 C8_4 1.410(18) . ?
C7_4 H7_4 0.9500 . ?
C8_4 C8A_4 1.410(17) . ?
C8_4 H8_4 0.9500 . ?
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
C4 S1 C1 C5 42.2(3) . . . . ?
C4 S1 C1 C2 -48.2(4) . . . . ?
C5 C1 C2 C3 -32.2(4) . . . . ?
S1 C1 C2 C3 72.1(4) . . . . ?
C1 C2 C3 C6 150.2(5) . . . . ?
C1 C2 C3 C5 31.8(4) . . . . ?
C1 C2 C3 C4 -72.8(4) . . . . ?
C6 C3 C4 C14 57.6(6) . . . . ?
C5 C3 C4 C14 -167.2(4) . . . . ?
C2 C3 C4 C14 -77.2(5) . . . . ?
C6 C3 C4 C7 -70.8(6) . . . . ?
C5 C3 C4 C7 64.5(5) . . . . ?
C2 C3 C4 C7 154.4(4) . . . . ?
C6 C3 C4 S1 177.0(4) . . . . ?
C5 C3 C4 S1 -47.8(4) . . . . ?
C2 C3 C4 S1 42.2(4) . . . . ?
C1 S1 C4 C14 121.3(4) . . . . ?
C1 S1 C4 C7 -118.6(4) . . . . ?
C1 S1 C4 C3 3.1(3) . . . . ?
C2 C1 C5 C3 32.5(4) . . . . ?
S1 C1 C5 C3 -69.2(4) . . . . ?
C6 C3 C5 C1 -149.2(5) . . . . ?
C2 C3 C5 C1 -31.9(4) . . . . ?
C4 C3 C5 C1 73.9(4) . . . . ?
C5 C3 C6 O1 -44.2(7) . . . . ?
C2 C3 C6 O1 -143.4(5) . . . . ?
C4 C3 C6 O1 85.9(7) . . . . ?
C5 C3 C6 C2_2 125.9(5) . . . . ?
C2 C3 C6 C2_2 26.7(7) . . . . ?
C4 C3 C6 C2_2 -104.0(6) . . . . ?
C5 C3 C6 C2_4 167.0(15) . . . . ?
C2 C3 C6 C2_4 67.8(15) . . . . ?
C4 C3 C6 C2_4 -62.9(15) . . . . ?
C14 C4 C7 C8 -112.3(5) . . . . ?
C3 C4 C7 C8 17.0(7) . . . . ?
S1 C4 C7 C8 125.4(5) . . . . ?
C14 C4 C7 C12 67.2(5) . . . . ?
C3 C4 C7 C12 -163.5(4) . . . . ?
S1 C4 C7 C12 -55.1(5) . . . . ?
C12 C7 C8 C9 -0.4(8) . . . . ?
C4 C7 C8 C9 179.1(5) . . . . ?
C7 C8 C9 C10 1.6(9) . . . . ?
C8 C9 C10 C11 -1.0(8) . . . . ?
C8 C9 C10 C13 178.5(5) . . . . ?
C9 C10 C11 C12 -0.8(8) . . . . ?
C13 C10 C11 C12 179.7(5) . . . . ?
C10 C11 C12 C7 2.0(8) . . . . ?
C8 C7 C12 C11 -1.4(7) . . . . ?
C4 C7 C12 C11 179.0(4) . . . . ?
C7 C4 C14 C19 49.4(6) . . . . ?
C3 C4 C14 C19 -82.9(5) . . . . ?
S1 C4 C14 C19 166.8(4) . . . . ?
C7 C4 C14 C15 -136.5(5) . . . . ?
C3 C4 C14 C15 91.2(6) . . . . ?
S1 C4 C14 C15 -19.1(6) . . . . ?
C19 C14 C15 C16 -2.0(7) . . . . ?
C4 C14 C15 C16 -176.1(4) . . . . ?
C14 C15 C16 C17 0.6(8) . . . . ?
C15 C16 C17 C18 0.7(8) . . . . ?
C15 C16 C17 C20 -177.6(6) . . . . ?
C16 C17 C18 C19 -0.7(8) . . . . ?
C20 C17 C18 C19 177.7(6) . . . . ?
C17 C18 C19 C14 -0.7(8) . . . . ?
C15 C14 C19 C18 2.1(7) . . . . ?
C4 C14 C19 C18 176.5(5) . . . . ?
C24 S2 C21 C22 48.7(4) . . . . ?
C24 S2 C21 C25 -41.6(3) . . . . ?
C25 C21 C22 C23 32.0(4) . . . . ?
S2 C21 C22 C23 -72.4(4) . . . . ?
C21 C22 C23 C26 -151.9(5) . . . . ?
C21 C22 C23 C25 -31.9(4) . . . . ?
C21 C22 C23 C24 72.5(4) . . . . ?
C26 C23 C24 C27 -57.4(6) . . . . ?
C25 C23 C24 C27 167.3(4) . . . . ?
C22 C23 C24 C27 77.8(5) . . . . ?
C26 C23 C24 C34 69.8(6) . . . . ?
C25 C23 C24 C34 -65.4(5) . . . . ?
C22 C23 C24 C34 -155.0(4) . . . . ?
C26 C23 C24 S2 -177.1(4) . . . . ?
C25 C23 C24 S2 47.7(4) . . . . ?
C22 C23 C24 S2 -41.9(4) . . . . ?
C21 S2 C24 C27 -121.1(4) . . . . ?
C21 S2 C24 C34 116.7(4) . . . . ?
C21 S2 C24 C23 -3.1(3) . . . . ?
C22 C21 C25 C23 -32.7(4) . . . . ?
S2 C21 C25 C23 68.6(4) . . . . ?
C26 C23 C25 C21 151.5(5) . . . . ?
C24 C23 C25 C21 -72.9(4) . . . . ?
C22 C23 C25 C21 31.7(4) . . . . ?
C25 C23 C26 O2 21.2(8) . . . . ?
C24 C23 C26 O2 -108.2(6) . . . . ?
C22 C23 C26 O2 122.2(6) . . . . ?
C25 C23 C26 C2_1 -161.2(5) . . . . ?
C24 C23 C26 C2_1 69.4(6) . . . . ?
C22 C23 C26 C2_1 -60.1(7) . . . . ?
C25 C23 C26 C2_3 -119.2(17) . . . . ?
C24 C23 C26 C2_3 111.4(17) . . . . ?
C22 C23 C26 C2_3 -18.1(18) . . . . ?
C34 C24 C27 C28 141.9(5) . . . . ?
C23 C24 C27 C28 -88.4(6) . . . . ?
S2 C24 C27 C28 22.0(6) . . . . ?
C34 C24 C27 C32 -41.1(6) . . . . ?
C23 C24 C27 C32 88.5(5) . . . . ?
S2 C24 C27 C32 -161.1(4) . . . . ?
C32 C27 C28 C29 -3.0(8) . . . . ?
C24 C27 C28 C29 173.9(5) . . . . ?
C27 C28 C29 C30 0.4(8) . . . . ?
C28 C29 C30 C31 1.0(8) . . . . ?
C28 C29 C30 C33 -179.7(6) . . . . ?
C29 C30 C31 C32 0.1(8) . . . . ?
C33 C30 C31 C32 -179.1(6) . . . . ?
C28 C27 C32 C31 4.1(8) . . . . ?
C24 C27 C32 C31 -173.0(5) . . . . ?
C30 C31 C32 C27 -2.8(8) . . . . ?
C27 C24 C34 C39 110.2(6) . . . . ?
C23 C24 C34 C39 -17.4(7) . . . . ?
S2 C24 C34 C39 -125.8(5) . . . . ?
C27 C24 C34 C35 -68.8(5) . . . . ?
C23 C24 C34 C35 163.7(4) . . . . ?
S2 C24 C34 C35 55.3(5) . . . . ?
C39 C34 C35 C36 0.1(7) . . . . ?
C24 C34 C35 C36 179.1(4) . . . . ?
C34 C35 C36 C37 -0.9(8) . . . . ?
C35 C36 C37 C38 0.5(8) . . . . ?
C35 C36 C37 C40 178.8(5) . . . . ?
C36 C37 C38 C39 0.8(8) . . . . ?
C40 C37 C38 C39 -177.5(5) . . . . ?
C35 C34 C39 C38 1.2(8) . . . . ?
C24 C34 C39 C38 -177.8(5) . . . . ?
C37 C38 C39 C34 -1.7(9) . . . . ?
C8A_1 C1_1 C2_1 C3_1 0.0(6) . . . . ?
C8A_1 C1_1 C2_1 C26 178.4(5) . . . . ?
O2 C26 C2_1 C1_1 -150.4(5) . . . . ?
C23 C26 C2_1 C1_1 31.9(7) . . . . ?
O2 C26 C2_1 C3_1 28.0(7) . . . . ?
C23 C26 C2_1 C3_1 -149.7(5) . . . . ?
C1_1 C2_1 C3_1 C4_1 -0.4(6) . . . . ?
C26 C2_1 C3_1 C4_1 -179.0(5) . . . . ?
C2_1 C3_1 C4_1 C4A_1 1.1(8) . . . . ?
C3_1 C4_1 C4A_1 C5_1 178.8(5) . . . . ?
C3_1 C4_1 C4A_1 C8A_1 -1.3(8) . . . . ?
C4_1 C4A_1 C5_1 C6_1 179.1(6) . . . . ?
C8A_1 C4A_1 C5_1 C6_1 -0.8(8) . . . . ?
C4A_1 C5_1 C6_1 C7_1 2.0(9) . . . . ?
C5_1 C6_1 C7_1 C8_1 -2.2(9) . . . . ?
C6_1 C7_1 C8_1 C8A_1 1.3(9) . . . . ?
C7_1 C8_1 C8A_1 C4A_1 -0.2(8) . . . . ?
C7_1 C8_1 C8A_1 C1_1 178.9(5) . . . . ?
C5_1 C4A_1 C8A_1 C8_1 0.0(8) . . . . ?
C4_1 C4A_1 C8A_1 C8_1 -180.0(5) . . . . ?
C5_1 C4A_1 C8A_1 C1_1 -179.2(5) . . . . ?
C4_1 C4A_1 C8A_1 C1_1 0.9(7) . . . . ?
C2_1 C1_1 C8A_1 C8_1 -179.4(5) . . . . ?
C2_1 C1_1 C8A_1 C4A_1 -0.3(7) . . . . ?
C8A_2 C1_2 C2_2 C3_2 -0.3(6) . . . . ?
C8A_2 C1_2 C2_2 C6 178.9(5) . . . . ?
O1 C6 C2_2 C1_2 -151.8(5) . . . . ?
C3 C6 C2_2 C1_2 37.7(7) . . . . ?
O1 C6 C2_2 C3_2 27.4(7) . . . . ?
C3 C6 C2_2 C3_2 -143.1(5) . . . . ?
C1_2 C2_2 C3_2 C4_2 -1.5(6) . . . . ?
C6 C2_2 C3_2 C4_2 179.2(5) . . . . ?
C2_2 C3_2 C4_2 C4A_2 2.2(8) . . . . ?
C3_2 C4_2 C4A_2 C8A_2 -1.2(8) . . . . ?
C3_2 C4_2 C4A_2 C5_2 179.1(5) . . . . ?
C4_2 C4A_2 C5_2 C6_2 179.6(5) . . . . ?
C8A_2 C4A_2 C5_2 C6_2 -0.2(8) . . . . ?
C4A_2 C5_2 C6_2 C7_2 1.8(9) . . . . ?
C5_2 C6_2 C7_2 C8_2 -1.6(9) . . . . ?
C6_2 C7_2 C8_2 C8A_2 -0.2(8) . . . . ?
C2_2 C1_2 C8A_2 C8_2 -177.9(5) . . . . ?
C2_2 C1_2 C8A_2 C4A_2 1.3(7) . . . . ?
C7_2 C8_2 C8A_2 C1_2 -179.0(5) . . . . ?
C7_2 C8_2 C8A_2 C4A_2 1.8(8) . . . . ?
C4_2 C4A_2 C8A_2 C1_2 -0.6(7) . . . . ?
C5_2 C4A_2 C8A_2 C1_2 179.2(5) . . . . ?
C4_2 C4A_2 C8A_2 C8_2 178.7(5) . . . . ?
C5_2 C4A_2 C8A_2 C8_2 -1.6(7) . . . . ?
C8A_3 C1_3 C2_3 C3_3 0(2) . . . . ?
C8A_3 C1_3 C2_3 C26 -178(4) . . . . ?
O2 C26 C2_3 C1_3 173.7(12) . . . . ?
C23 C26 C2_3 C1_3 -41(2) . . . . ?
O2 C26 C2_3 C3_3 -4(3) . . . . ?
C23 C26 C2_3 C3_3 141(2) . . . . ?
C1_3 C2_3 C3_3 C4_3 0(3) . . . . ?
C26 C2_3 C3_3 C4_3 178(4) . . . . ?
C2_3 C3_3 C4_3 C4A_3 1(5) . . . . ?
C3_3 C4_3 C4A_3 C8A_3 0(6) . . . . ?
C3_3 C4_3 C4A_3 C5_3 178(4) . . . . ?
C4_3 C4A_3 C5_3 C6_3 177(4) . . . . ?
C8A_3 C4A_3 C5_3 C6_3 -5(6) . . . . ?
C4A_3 C5_3 C6_3 C7_3 6(6) . . . . ?
C5_3 C6_3 C7_3 C8_3 -3(7) . . . . ?
C6_3 C7_3 C8_3 C8A_3 0(7) . . . . ?
C7_3 C8_3 C8A_3 C1_3 -178(4) . . . . ?
C7_3 C8_3 C8A_3 C4A_3 1(7) . . . . ?
C2_3 C1_3 C8A_3 C8_3 -180(3) . . . . ?
C2_3 C1_3 C8A_3 C4A_3 1(5) . . . . ?
C4_3 C4A_3 C8A_3 C8_3 180(4) . . . . ?
C5_3 C4A_3 C8A_3 C8_3 2(7) . . . . ?
C4_3 C4A_3 C8A_3 C1_3 -1(6) . . . . ?
C5_3 C4A_3 C8A_3 C1_3 -179(4) . . . . ?
C8A_4 C1_4 C2_4 C3_4 -1(2) . . . . ?
C8A_4 C1_4 C2_4 C6 -171(4) . . . . ?
O1 C6 C2_4 C3_4 3(2) . . . . ?
C3 C6 C2_4 C3_4 153.6(16) . . . . ?
O1 C6 C2_4 C1_4 173.8(14) . . . . ?
C3 C6 C2_4 C1_4 -35(2) . . . . ?
C1_4 C2_4 C3_4 C4_4 1(3) . . . . ?
C6 C2_4 C3_4 C4_4 173(3) . . . . ?
C2_4 C3_4 C4_4 C4A_4 -2(5) . . . . ?
C3_4 C4_4 C4A_4 C5_4 -177(4) . . . . ?
C3_4 C4_4 C4A_4 C8A_4 2(7) . . . . ?
C8A_4 C4A_4 C5_4 C6_4 -1(7) . . . . ?
C4_4 C4A_4 C5_4 C6_4 178(4) . . . . ?
C4A_4 C5_4 C6_4 C7_4 9(7) . . . . ?
C5_4 C6_4 C7_4 C8_4 -17(7) . . . . ?
C6_4 C7_4 C8_4 C8A_4 15(7) . . . . ?
C5_4 C4A_4 C8A_4 C8_4 0(7) . . . . ?
C4_4 C4A_4 C8A_4 C8_4 -178(5) . . . . ?
C5_4 C4A_4 C8A_4 C1_4 178(4) . . . . ?
C4_4 C4A_4 C8A_4 C1_4 -1(7) . . . . ?
C7_4 C8_4 C8A_4 C4A_4 -8(7) . . . . ?
C7_4 C8_4 C8A_4 C1_4 175(4) . . . . ?
C2_4 C1_4 C8A_4 C4A_4 0(5) . . . . ?
C2_4 C1_4 C8A_4 C8_4 178(3) . . . . ?
