#------------------------------------------------------------------------------
#$Date: 2024-05-05 03:41:06 +0200 (Sun 05 de May de 2024) $
#$Revision: 291570 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/12/1571283.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_1571283
loop_
_publ_author_name
'Timmann, Sven'
'Wu, Tun-Hui'
'Golz, Christopher'
'Alcarazo, Manuel'
_publ_section_title
;
 Reactivity of α-diazo sulfonium salts: rhodium-catalysed ring
 expansion of indenes to naphthalenes.
;
_journal_issue                   16
_journal_name_full               'Chemical science'
_journal_page_first              5938
_journal_page_last               5943
_journal_paper_doi               10.1039/d4sc01138d
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C29 H20 O S'
_chemical_formula_sum            'C29 H20 O S'
_chemical_formula_weight         416.51
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2023-03-22
_audit_creation_method
;FinalCif V118 by Daniel Kratzert, Freiburg 2023,
https://dkratzert.de/finalcif.html
;
_audit_update_record
;
2024-02-14 deposited with the CCDC.	2024-03-12 downloaded from the CCDC.
;
_cell_angle_alpha                97.773(8)
_cell_angle_beta                 102.840(8)
_cell_angle_gamma                111.165(8)
_cell_formula_units_Z            2
_cell_length_a                   8.945(2)
_cell_length_b                   9.215(3)
_cell_length_c                   14.225(4)
_cell_measurement_reflns_used    6738
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      30.514
_cell_measurement_theta_min      2.547
_cell_volume                     1035.7(5)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection
'Bruker BIS V6.2.15/2021-03-16 && APEX4 2022.1-1'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_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  0.0493
_diffrn_reflns_av_unetI/netI     0.0362
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10570
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.551
_diffrn_reflns_theta_min         2.440
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.176
_exptl_absorpt_correction_T_max  0.767772
_exptl_absorpt_correction_T_min  0.585212
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.
 
For component 1:
 wR2(int) was 0.0802 before and 0.0557 after correction.
 
For component 2:
 wR2(int) was 0.1262 before and 0.0666 after correction.
 The Ratio of minimum to maximum transmission is 0.76.

Final HKLF 4 output contains 74460 reflections, Rint = 0.0502
 (47757 with I > 3sig(I), Rint = 0.0458)
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_description       block
_exptl_crystal_F_000             436
_exptl_crystal_recrystallization_method
'from diethylether by cooling down in fridge.'
_exptl_crystal_size_max          0.164
_exptl_crystal_size_mid          0.122
_exptl_crystal_size_min          0.088
_refine_diff_density_max         0.455
_refine_diff_density_min         -0.262
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         10570
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0426
_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)+(0.0585P)²+0.3395P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1143
_refine_ls_wR_factor_ref         0.1197
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9123
_reflns_number_total             10570
_reflns_threshold_expression     'I > 2σ(I)'
_twin_special_details
'The data was integrated as a 2-component twin.'
_twin_individual_id              2
_twin_individual_twin_matrix_11  -0.0436
_twin_individual_twin_matrix_12  -0.03128
_twin_individual_twin_matrix_13  0.97117
_twin_individual_twin_matrix_21  1.008
_twin_individual_twin_matrix_22  -0.00754
_twin_individual_twin_matrix_23  0.02872
_twin_individual_twin_matrix_31  0.06285
_twin_individual_twin_matrix_32  1.01682
_twin_individual_twin_matrix_33  0.09142
_cod_data_source_file            d4sc01138d2.cif
_cod_data_source_block           mo_1939_cg_0m_4
_cod_depositor_comments
'Adding full bibliography for 1571276--1571290.cif.'
_cod_original_cell_volume        1035.8(5)
_cod_database_code               1571283
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.800(4)
 0.200(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
3. Others
 Sof(H11)=Sof(H18A)=Sof(H18B)=1-FVAR(1)
 Sof(H18)=Sof(H11A)=Sof(H11B)=FVAR(1)
 Fixed X: H11(0.55064) H18A(0.2054) H18B(0.34565) H18(0.25879) H11A(0.45038)
 H11B(0.5843)
 Fixed Y: H11(0.902069) H18A(0.474408) H18B(0.499089) H18(0.442269)
 H11A(0.861771) H11B(0.87294)
 Fixed Z: H11(0.71004) H18A(0.57356) H18B(0.51597) H18(0.535069)
 H11A(0.720361) H11B(0.658821)
4.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C14(H14), C15(H15), C16(H16), C17(H17),
 C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28),
  C29(H29)
;
_olex2_submission_special_instructions 'No special instructions were received'
_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   0.972
_shelx_estimated_absorpt_t_max   0.985
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 800'
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 0.53303(4) 0.41636(3) 0.67592(2) 0.01923(9) Uani 1 1 d . . . . .
O1 O 0.65518(13) 0.76971(12) 0.89165(7) 0.0255(2) Uani 1 1 d . . . . .
C1 C 0.57444(16) 0.33332(14) 0.77800(9) 0.0177(2) Uani 1 1 d . . . . .
C2 C 0.49697(16) 0.34001(14) 0.85300(9) 0.0169(2) Uani 1 1 d . . . . .
C3 C 0.37224(16) 0.41146(14) 0.84749(9) 0.0165(2) Uani 1 1 d . . . . .
C4 C 0.36644(16) 0.52362(14) 0.79006(8) 0.0163(2) Uani 1 1 d . . . . .
C5 C 0.24317(17) 0.58399(15) 0.78670(9) 0.0192(2) Uani 1 1 d . . . . .
H5 H 0.239469 0.659962 0.748254 0.023 Uiso 1 1 calc R U . . .
C6 C 0.12625(17) 0.53555(16) 0.83816(10) 0.0217(3) Uani 1 1 d . . . . .
H6 H 0.042726 0.577134 0.834390 0.026 Uiso 1 1 calc R U . . .
C7 C 0.13213(17) 0.42591(16) 0.89520(10) 0.0218(3) Uani 1 1 d . . . . .
H7 H 0.053339 0.392844 0.931355 0.026 Uiso 1 1 calc R U . . .
C8 C 0.25334(17) 0.36482(15) 0.89923(9) 0.0201(2) Uani 1 1 d . . . . .
H8 H 0.255893 0.289222 0.938143 0.024 Uiso 1 1 calc R U . . .
C9 C 0.49752(16) 0.58555(13) 0.73506(8) 0.0160(2) Uani 1 1 d . . . . .
C10 C 0.43326(16) 0.65511(14) 0.65273(8) 0.0171(2) Uani 1 1 d . . . . .
C11 C 0.46706(18) 0.81493(16) 0.65873(10) 0.0226(3) Uani 1 1 d . . . . .
H11 H 0.550640 0.902069 0.710040 0.027 Uiso 0.766(17) 1 d . U P A 2
C12 C 0.35132(17) 0.82723(15) 0.57188(9) 0.0204(2) Uani 1 1 d . . . . .
C13 C 0.25006(17) 0.67245(16) 0.51329(9) 0.0206(3) Uani 1 1 d . . . . .
C14 C 0.12348(19) 0.64788(18) 0.42818(10) 0.0263(3) Uani 1 1 d . . . . .
H14 H 0.056114 0.543180 0.387566 0.032 Uiso 1 1 calc R U . . .
C15 C 0.0973(2) 0.77989(19) 0.40361(10) 0.0281(3) Uani 1 1 d . . . . .
H15 H 0.009614 0.764744 0.346484 0.034 Uiso 1 1 calc R U . . .
C16 C 0.19800(19) 0.93317(18) 0.46165(11) 0.0276(3) Uani 1 1 d . . . . .
H16 H 0.178534 1.021744 0.443542 0.033 Uiso 1 1 calc R U . . .
C17 C 0.32745(19) 0.95931(17) 0.54625(11) 0.0260(3) Uani 1 1 d . . . . .
H17 H 0.397412 1.064577 0.585297 0.031 Uiso 1 1 calc R U . . .
C18 C 0.30117(18) 0.55495(16) 0.55966(9) 0.0219(3) Uani 1 1 d . . . . .
H18A H 0.205400 0.474408 0.573560 0.026 Uiso 0.766(17) 1 d . U P A 2
H18B H 0.345650 0.499089 0.515970 0.026 Uiso 0.766(17) 1 d . U P A 2
C19 C 0.66132(16) 0.71529(14) 0.81050(9) 0.0171(2) Uani 1 1 d . . . . .
C20 C 0.82418(16) 0.77882(14) 0.78619(9) 0.0177(2) Uani 1 1 d . . . . .
C21 C 0.96746(17) 0.86946(15) 0.86654(10) 0.0208(3) Uani 1 1 d . . . . .
H21 H 0.958055 0.881913 0.932089 0.025 Uiso 1 1 calc R U . . .
C22 C 1.12230(18) 0.94093(16) 0.85142(11) 0.0254(3) Uani 1 1 d . . . . .
H22 H 1.218529 1.002278 0.906433 0.030 Uiso 1 1 calc R U . . .
C23 C 1.13734(18) 0.92317(16) 0.75599(12) 0.0262(3) Uani 1 1 d . . . . .
H23 H 1.243497 0.973783 0.745579 0.031 Uiso 1 1 calc R U . . .
C24 C 0.99721(18) 0.83141(16) 0.67569(11) 0.0246(3) Uani 1 1 d . . . . .
H24 H 1.007976 0.817630 0.610475 0.029 Uiso 1 1 calc R U . . .
C25 C 0.84114(17) 0.75965(15) 0.69057(9) 0.0204(2) Uani 1 1 d . . . . .
H25 H 0.745542 0.697250 0.635393 0.025 Uiso 1 1 calc R U . . .
C26 C 0.53656(17) 0.26941(15) 0.93130(9) 0.0205(3) Uani 1 1 d . . . . .
H26 H 0.492122 0.278372 0.985526 0.025 Uiso 1 1 calc R U . . .
C27 C 0.63897(18) 0.18707(15) 0.93105(10) 0.0234(3) Uani 1 1 d . . . . .
H27 H 0.660846 0.137216 0.983673 0.028 Uiso 1 1 calc R U . . .
C28 C 0.70967(17) 0.17711(15) 0.85437(10) 0.0238(3) Uani 1 1 d . . . . .
H28 H 0.777975 0.118671 0.853610 0.029 Uiso 1 1 calc R U . . .
C29 C 0.68030(17) 0.25280(15) 0.77873(10) 0.0218(3) Uani 1 1 d . . . . .
H29 H 0.732134 0.249922 0.727416 0.026 Uiso 1 1 calc R U . . .
H18 H 0.258790 0.442269 0.535069 0.026 Uiso 0.234(17) 1 d . U P A 1
H11A H 0.450380 0.861771 0.720361 0.026 Uiso 0.234(17) 1 d . U P A 1
H11B H 0.584300 0.872940 0.658821 0.026 Uiso 0.234(17) 1 d . U P A 1
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 C9 100.20(6) . . ?
C2 C1 S1 121.25(9) . . ?
C29 C1 S1 117.48(10) . . ?
C29 C1 C2 121.18(11) . . ?
C1 C2 C3 121.32(11) . . ?
C1 C2 C26 117.32(12) . . ?
C26 C2 C3 121.30(12) . . ?
C4 C3 C2 122.19(11) . . ?
C8 C3 C2 119.48(11) . . ?
C8 C3 C4 118.32(11) . . ?
C3 C4 C9 121.09(11) . . ?
C5 C4 C3 119.18(12) . . ?
C5 C4 C9 119.68(10) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 C4 121.51(12) . . ?
C6 C5 H5 119.2 . . ?
C5 C6 H6 120.3 . . ?
C5 C6 C7 119.49(12) . . ?
C7 C6 H6 120.3 . . ?
C6 C7 H7 120.1 . . ?
C8 C7 C6 119.71(13) . . ?
C8 C7 H7 120.1 . . ?
C3 C8 H8 119.1 . . ?
C7 C8 C3 121.79(12) . . ?
C7 C8 H8 119.1 . . ?
C4 C9 S1 108.85(8) . . ?
C4 C9 C19 108.85(10) . . ?
C10 C9 S1 106.63(8) . . ?
C10 C9 C4 110.66(10) . . ?
C10 C9 C19 110.15(10) . . ?
C19 C9 S1 111.68(9) . . ?
C11 C10 C9 125.90(11) . . ?
C11 C10 C18 110.52(11) . . ?
C18 C10 C9 122.84(10) . . ?
C10 C11 H11 125.91(13) . . ?
C10 C11 C12 108.21(11) . . ?
C10 C11 H11A 109.80(12) . . ?
C10 C11 H11B 109.79(13) . . ?
C12 C11 H11 125.88(13) . . ?
C12 C11 H11A 109.78(12) . . ?
C12 C11 H11B 109.76(12) . . ?
H11A C11 H11B 109.50(13) . . ?
C13 C12 C11 108.21(11) . . ?
C17 C12 C11 130.90(13) . . ?
C17 C12 C13 120.81(12) . . ?
C12 C13 C18 109.10(11) . . ?
C14 C13 C12 120.52(12) . . ?
C14 C13 C18 130.36(12) . . ?
C13 C14 H14 120.7 . . ?
C13 C14 C15 118.66(13) . . ?
C15 C14 H14 120.7 . . ?
C14 C15 H15 119.6 . . ?
C16 C15 C14 120.71(13) . . ?
C16 C15 H15 119.6 . . ?
C15 C16 H16 119.5 . . ?
C15 C16 C17 121.02(13) . . ?
C17 C16 H16 119.5 . . ?
C12 C17 C16 118.25(13) . . ?
C12 C17 H17 120.9 . . ?
C16 C17 H17 120.9 . . ?
C10 C18 C13 103.81(11) . . ?
C10 C18 H18A 111.03(11) . . ?
C10 C18 H18B 111.00(12) . . ?
C10 C18 H18 128.10(12) . . ?
C13 C18 H18A 111.02(12) . . ?
C13 C18 H18B 110.96(11) . . ?
C13 C18 H18 128.09(12) . . ?
H18A C18 H18B 108.97(13) . . ?
O1 C19 C9 118.23(12) . . ?
O1 C19 C20 119.00(11) . . ?
C20 C19 C9 122.75(10) . . ?
C21 C20 C19 116.20(11) . . ?
C25 C20 C19 124.98(11) . . ?
C25 C20 C21 118.77(13) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 C20 120.69(13) . . ?
C22 C21 H21 119.7 . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 120.07(13) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 119.99(14) . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 119.9 . . ?
C23 C24 C25 120.11(13) . . ?
C25 C24 H24 119.9 . . ?
C20 C25 H25 119.8 . . ?
C24 C25 C20 120.36(12) . . ?
C24 C25 H25 119.8 . . ?
C2 C26 H26 119.3 . . ?
C27 C26 C2 121.38(13) . . ?
C27 C26 H26 119.3 . . ?
C26 C27 H27 119.9 . . ?
C26 C27 C28 120.27(12) . . ?
C28 C27 H27 119.9 . . ?
C27 C28 H28 120.1 . . ?
C27 C28 C29 119.72(12) . . ?
C29 C28 H28 120.1 . . ?
C1 C29 H29 120.0 . . ?
C28 C29 C1 119.98(13) . . ?
C28 C29 H29 120.0 . . ?
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 1.7600(13) . ?
S1 C9 1.8333(13) . ?
O1 C19 1.2159(16) . ?
C1 C2 1.4013(18) . ?
C1 C29 1.3973(18) . ?
C2 C3 1.4799(18) . ?
C2 C26 1.4058(16) . ?
C3 C4 1.4095(16) . ?
C3 C8 1.4003(18) . ?
C4 C5 1.3981(18) . ?
C4 C9 1.5356(18) . ?
C5 H5 0.9500 . ?
C5 C6 1.3858(19) . ?
C6 H6 0.9500 . ?
C6 C7 1.3868(19) . ?
C7 H7 0.9500 . ?
C7 C8 1.3848(19) . ?
C8 H8 0.9500 . ?
C9 C10 1.5109(16) . ?
C9 C19 1.5547(17) . ?
C10 C11 1.3787(18) . ?
C10 C18 1.4789(17) . ?
C11 H11 0.9497(14) . ?
C11 C12 1.4715(18) . ?
C11 H11A 0.9896(14) . ?
C11 H11B 0.9900(14) . ?
C12 C13 1.3999(19) . ?
C12 C17 1.3903(18) . ?
C13 C14 1.3894(18) . ?
C13 C18 1.4944(17) . ?
C14 H14 0.9500 . ?
C14 C15 1.393(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.387(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.396(2) . ?
C17 H17 0.9500 . ?
C18 H18A 0.9898(14) . ?
C18 H18B 0.9904(14) . ?
C18 H18 0.9502(13) . ?
C19 C20 1.4993(19) . ?
C20 C21 1.4016(18) . ?
C20 C25 1.3965(18) . ?
C21 H21 0.9500 . ?
C21 C22 1.382(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.387(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.389(2) . ?
C24 H24 0.9500 . ?
C24 C25 1.391(2) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C26 C27 1.3848(19) . ?
C27 H27 0.9500 . ?
C27 C28 1.386(2) . ?
C28 H28 0.9500 . ?
C28 C29 1.3867(18) . ?
C29 H29 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
S1 C1 C2 C3 2.43(16) . . . . ?
S1 C1 C2 C26 179.51(9) . . . . ?
S1 C1 C29 C28 -176.30(10) . . . . ?
S1 C9 C10 C11 -145.18(12) . . . . ?
S1 C9 C10 C18 45.60(15) . . . . ?
S1 C9 C19 O1 -133.68(10) . . . . ?
S1 C9 C19 C20 48.13(13) . . . . ?
O1 C19 C20 C21 14.58(17) . . . . ?
O1 C19 C20 C25 -162.68(12) . . . . ?
C1 S1 C9 C4 -51.92(9) . . . . ?
C1 S1 C9 C10 -171.33(9) . . . . ?
C1 S1 C9 C19 68.30(9) . . . . ?
C1 C2 C3 C4 -22.96(17) . . . . ?
C1 C2 C3 C8 155.81(12) . . . . ?
C1 C2 C26 C27 -4.28(18) . . . . ?
C2 C1 C29 C28 0.28(19) . . . . ?
C2 C3 C4 C5 178.77(11) . . . . ?
C2 C3 C4 C9 -3.88(17) . . . . ?
C2 C3 C8 C7 -178.87(11) . . . . ?
C2 C26 C27 C28 2.2(2) . . . . ?
C3 C2 C26 C27 172.79(12) . . . . ?
C3 C4 C5 C6 -0.28(18) . . . . ?
C3 C4 C9 S1 43.21(13) . . . . ?
C3 C4 C9 C10 160.07(11) . . . . ?
C3 C4 C9 C19 -78.74(13) . . . . ?
C4 C3 C8 C7 -0.06(18) . . . . ?
C4 C5 C6 C7 0.65(19) . . . . ?
C4 C9 C10 C11 96.59(15) . . . . ?
C4 C9 C10 C18 -72.64(15) . . . . ?
C4 C9 C19 O1 -13.47(15) . . . . ?
C4 C9 C19 C20 168.34(10) . . . . ?
C5 C4 C9 S1 -139.46(10) . . . . ?
C5 C4 C9 C10 -22.59(15) . . . . ?
C5 C4 C9 C19 98.59(12) . . . . ?
C5 C6 C7 C8 -0.71(19) . . . . ?
C6 C7 C8 C3 0.42(19) . . . . ?
C8 C3 C4 C5 -0.02(17) . . . . ?
C8 C3 C4 C9 177.33(11) . . . . ?
C9 S1 C1 C2 32.66(11) . . . . ?
C9 S1 C1 C29 -150.76(10) . . . . ?
C9 C4 C5 C6 -177.67(11) . . . . ?
C9 C10 C11 C12 -167.20(12) . . . . ?
C9 C10 C18 C13 166.75(12) . . . . ?
C9 C19 C20 C21 -167.24(10) . . . . ?
C9 C19 C20 C25 15.50(18) . . . . ?
C10 C9 C19 O1 108.03(13) . . . . ?
C10 C9 C19 C20 -70.16(14) . . . . ?
C10 C11 C12 C13 -0.97(16) . . . . ?
C10 C11 C12 C17 175.77(15) . . . . ?
C11 C10 C18 C13 -3.94(15) . . . . ?
C11 C12 C13 C14 177.14(13) . . . . ?
C11 C12 C13 C18 -1.54(16) . . . . ?
C11 C12 C17 C16 -175.24(14) . . . . ?
C12 C13 C14 C15 -1.3(2) . . . . ?
C12 C13 C18 C10 3.27(15) . . . . ?
C13 C12 C17 C16 1.2(2) . . . . ?
C13 C14 C15 C16 1.4(2) . . . . ?
C14 C13 C18 C10 -175.24(14) . . . . ?
C14 C15 C16 C17 -0.3(2) . . . . ?
C15 C16 C17 C12 -1.0(2) . . . . ?
C17 C12 C13 C14 0.0(2) . . . . ?
C17 C12 C13 C18 -178.68(13) . . . . ?
C18 C10 C11 C12 3.14(16) . . . . ?
C18 C13 C14 C15 177.06(14) . . . . ?
C19 C9 C10 C11 -23.83(18) . . . . ?
C19 C9 C10 C18 166.95(12) . . . . ?
C19 C20 C21 C22 -176.34(11) . . . . ?
C19 C20 C25 C24 176.26(11) . . . . ?
C20 C21 C22 C23 -0.12(19) . . . . ?
C21 C20 C25 C24 -0.93(18) . . . . ?
C21 C22 C23 C24 -1.0(2) . . . . ?
C22 C23 C24 C25 1.2(2) . . . . ?
C23 C24 C25 C20 -0.20(19) . . . . ?
C25 C20 C21 C22 1.10(18) . . . . ?
C26 C2 C3 C4 160.08(12) . . . . ?
C26 C2 C3 C8 -21.15(17) . . . . ?
C26 C27 C28 C29 1.3(2) . . . . ?
C27 C28 C29 C1 -2.5(2) . . . . ?
C29 C1 C2 C3 -174.02(11) . . . . ?
C29 C1 C2 C26 3.05(18) . . . . ?
