#------------------------------------------------------------------------------
#$Date: 2024-05-05 04:41:06 +0300 (Sun, 05 May 2024) $
#$Revision: 291570 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/12/1571277.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_1571277
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
'C28 H20 F3 S, C F3 O3 S, 0.25[Cl2CH2], 0.75[CH3CN]'
_chemical_formula_sum            'C31 H25 F6 O3.5 S2'
_chemical_formula_weight         631.63
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-11-03
_audit_creation_method
;FinalCif V130 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                90
_cell_angle_beta                 101.8440(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.2326(6)
_cell_length_b                   18.0655(9)
_cell_length_c                   14.1136(4)
_cell_measurement_reflns_used    9997
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      25.692
_cell_measurement_theta_min      2.255
_cell_volume                     2803.0(2)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection
'Bruker BIS 8.5.0.27 Release/2023-03-20 and APEX4 2022.10-1'
_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 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Ag'
_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  0.0239
_diffrn_reflns_av_unetI/netI     0.0134
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            51609
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.516
_diffrn_reflns_theta_min         2.118
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.265
_exptl_absorpt_correction_T_max  0.9786
_exptl_absorpt_correction_T_min  0.9335
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0945 before and 0.0303 after correction.
The Ratio of minimum to maximum transmission is 0.9539.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_description       block
_exptl_crystal_F_000             1300
_exptl_crystal_recrystallization_method
'from a mixture of acetonitrile and diethylether by solvent layering.'
_exptl_crystal_size_max          0.297
_exptl_crystal_size_mid          0.235
_exptl_crystal_size_min          0.122
_refine_diff_density_max         0.752
_refine_diff_density_min         -0.659
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     408
_refine_ls_number_reflns         8513
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0343
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0435P)²+1.6624P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0893
_refine_ls_wR_factor_ref         0.0919
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7811
_reflns_number_total             8513
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc01138d2.cif
_cod_data_source_block           mo_2133_cg_0m
_cod_depositor_comments
'Adding full bibliography for 1571276--1571290.cif.'
_cod_original_formula_sum        'C31 H25 F6 O3.50 S2'
_cod_database_code               1571277
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C30-C31 = C32-C33
 1.5 with sigma of 0.002
 C30-O4 = O4-C32
 1.44 with sigma of 0.002
 C30-C32
 2.43 with sigma of 0.04
 O4-C33
 2.44 with sigma of 0.04
3. Rigid body (RIGU) restrains
 O4, C30, C31, C32, C33
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Fixed Sof: O4(0.5) C30(0.5) H30A(0.5) H30B(0.5) C31(0.5) H31A(0.5) H31B(0.5)
 H31C(0.5) C32(0.5) H32A(0.5) H32B(0.5) C33(0.5) H33A(0.5) H33B(0.5) H33C(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C30(H30A,H30B), C32(H32A,H32B)
5.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C11(H11), C12(H12), C13(H13),
 C14(H14), C15(H15), C18(H18), C19(H19), C20(H20), C21(H21), C25(H25), C26(H26),
  C27(H27), C28(H28)
5.c Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C33(H33A,H33B,H33C)
;
_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   0.925
_shelx_estimated_absorpt_t_max   0.968
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 800'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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 0.35108(2) 0.80606(2) 0.37963(2) 0.01456(6) Uani 1 1 d . . . . .
F1 F 0.23453(7) 0.61918(4) 0.24063(6) 0.02301(15) Uani 1 1 d . . . . .
F2 F 0.39909(6) 0.68098(4) 0.24604(6) 0.02395(15) Uani 1 1 d . . . . .
F3 F 0.22829(7) 0.72576(4) 0.17122(5) 0.02389(15) Uani 1 1 d . . . . .
C1 C 0.26541(9) 0.72351(6) 0.34284(8) 0.01445(18) Uani 1 1 d . . . . .
C2 C 0.14670(9) 0.71570(6) 0.38124(8) 0.01483(18) Uani 1 1 d . . . . .
C3 C 0.10515(9) 0.77812(6) 0.43756(8) 0.01613(19) Uani 1 1 d . . . . .
C4 C 0.04503(10) 0.83977(6) 0.39068(8) 0.0190(2) Uani 1 1 d . . . . .
H4 H 0.036189 0.845004 0.322612 0.023 Uiso 1 1 calc R U . . .
C5 C -0.00193(11) 0.89353(7) 0.44332(10) 0.0243(2) Uani 1 1 d . . . . .
H5 H -0.042332 0.935516 0.411187 0.029 Uiso 1 1 calc R U . . .
C6 C 0.01014(12) 0.88595(8) 0.54300(10) 0.0275(3) Uani 1 1 d . . . . .
H6 H -0.021609 0.922852 0.578907 0.033 Uiso 1 1 calc R U . . .
C7 C 0.06840(12) 0.82463(9) 0.58970(9) 0.0275(3) Uani 1 1 d . . . . .
H7 H 0.076404 0.819371 0.657690 0.033 Uiso 1 1 calc R U . . .
C8 C 0.11530(10) 0.77062(7) 0.53734(8) 0.0218(2) Uani 1 1 d . . . . .
H8 H 0.154491 0.728366 0.569702 0.026 Uiso 1 1 calc R U . . .
C9 C 0.25837(10) 0.67356(6) 0.42815(8) 0.0182(2) Uani 1 1 d . . . . .
H9A H 0.258729 0.619411 0.417451 0.022 Uiso 1 1 calc R U . . .
H9B H 0.301393 0.689822 0.493175 0.022 Uiso 1 1 calc R U . . .
C10 C 0.04155(10) 0.67426(6) 0.32124(8) 0.01690(19) Uani 1 1 d . . . . .
C11 C -0.00259(11) 0.61287(7) 0.36306(10) 0.0235(2) Uani 1 1 d . . . . .
H11 H 0.036848 0.596792 0.425753 0.028 Uiso 1 1 calc R U . . .
C12 C -0.10417(12) 0.57515(7) 0.31320(12) 0.0294(3) Uani 1 1 d . . . . .
H12 H -0.135202 0.534024 0.342418 0.035 Uiso 1 1 calc R U . . .
C13 C -0.16017(11) 0.59751(8) 0.22095(11) 0.0296(3) Uani 1 1 d . . . . .
H13 H -0.228085 0.570845 0.186027 0.036 Uiso 1 1 calc R U . . .
C14 C -0.11677(11) 0.65905(8) 0.17959(10) 0.0274(3) Uani 1 1 d . . . . .
H14 H -0.155452 0.674378 0.116369 0.033 Uiso 1 1 calc R U . . .
C15 C -0.01720(10) 0.69839(7) 0.22991(9) 0.0212(2) Uani 1 1 d . . . . .
H15 H 0.010477 0.741367 0.202194 0.025 Uiso 1 1 calc R U . . .
C16 C 0.28117(10) 0.68740(6) 0.24959(8) 0.0173(2) Uani 1 1 d . . . . .
C17 C 0.50627(9) 0.77991(6) 0.39310(8) 0.01556(19) Uani 1 1 d . . . . .
C18 C 0.56845(10) 0.73337(6) 0.46452(8) 0.0179(2) Uani 1 1 d . . . . .
H18 H 0.530164 0.711644 0.511817 0.021 Uiso 1 1 calc R U . . .
C19 C 0.69041(10) 0.72025(7) 0.46299(9) 0.0202(2) Uani 1 1 d . . . . .
H19 H 0.736416 0.687769 0.509465 0.024 Uiso 1 1 calc R U . . .
C20 C 0.74584(10) 0.75387(7) 0.39466(9) 0.0217(2) Uani 1 1 d . . . . .
H20 H 0.829407 0.744522 0.396061 0.026 Uiso 1 1 calc R U . . .
C21 C 0.68151(10) 0.80094(7) 0.32422(9) 0.0204(2) Uani 1 1 d . . . . .
H21 H 0.720535 0.823915 0.278231 0.025 Uiso 1 1 calc R U . . .
C22 C 0.55864(10) 0.81369(6) 0.32253(8) 0.01613(19) Uani 1 1 d . . . . .
C23 C 0.47171(10) 0.85749(6) 0.25337(8) 0.01658(19) Uani 1 1 d . . . . .
C24 C 0.35447(10) 0.85776(6) 0.27319(8) 0.01580(19) Uani 1 1 d . . . . .
C25 C 0.25638(10) 0.89469(6) 0.21774(8) 0.0187(2) Uani 1 1 d . . . . .
H25 H 0.178609 0.894437 0.234371 0.022 Uiso 1 1 calc R U . . .
C26 C 0.27707(11) 0.93222(6) 0.13646(9) 0.0209(2) Uani 1 1 d . . . . .
H26 H 0.212112 0.957802 0.095866 0.025 Uiso 1 1 calc R U . . .
C27 C 0.39244(11) 0.93254(6) 0.11420(9) 0.0217(2) Uani 1 1 d . . . . .
H27 H 0.404591 0.958270 0.058248 0.026 Uiso 1 1 calc R U . . .
C28 C 0.49021(11) 0.89606(6) 0.17198(9) 0.0204(2) Uani 1 1 d . . . . .
H28 H 0.568438 0.897417 0.156209 0.024 Uiso 1 1 calc R U . . .
S2 S -0.13587(2) 0.93980(2) 0.14316(2) 0.01601(6) Uani 1 1 d . . . . .
F4 F 0.04765(7) 1.01284(5) 0.24511(6) 0.02914(17) Uani 1 1 d . . . . .
F5 F 0.00974(9) 1.04055(5) 0.09362(7) 0.0369(2) Uani 1 1 d . . . . .
F6 F -0.10703(7) 1.08085(4) 0.18544(6) 0.02604(16) Uani 1 1 d . . . . .
O1 O -0.05049(8) 0.88337(5) 0.12716(7) 0.02379(18) Uani 1 1 d . . . . .
O2 O -0.18134(9) 0.93142(5) 0.23098(7) 0.02554(18) Uani 1 1 d . . . . .
O3 O -0.22718(9) 0.95965(5) 0.05920(7) 0.0284(2) Uani 1 1 d . . . . .
C29 C -0.04206(11) 1.02301(6) 0.16736(9) 0.0191(2) Uani 1 1 d . . . . .
O4 O 0.4735(2) 0.94419(12) 0.4672(2) 0.0471(6) Uani 0.5 1 d D . P A -1
C30 C 0.4146(4) 1.01473(19) 0.4502(7) 0.121(3) Uani 0.5 1 d D . P A -1
H30A H 0.400464 1.024639 0.379770 0.145 Uiso 0.5 1 calc R U P A -1
H30B H 0.472506 1.052700 0.482560 0.145 Uiso 0.5 1 calc R U P A -1
C31 C 0.2969(8) 1.0265(7) 0.4816(9) 0.110(5) Uani 0.5 1 d D . P A -1
H31A H 0.236323 0.991241 0.447983 0.164 Uiso 0.5 1 calc R U P A -1
H31B H 0.268295 1.077115 0.465644 0.164 Uiso 0.5 1 calc R U P A -1
H31C H 0.308779 1.018828 0.551607 0.164 Uiso 0.5 1 calc R U P A -1
C32 C 0.5787(3) 0.9432(2) 0.5438(2) 0.0477(9) Uani 0.5 1 d D . P A -1
H32A H 0.601952 0.891273 0.560901 0.057 Uiso 0.5 1 calc R U P A -1
H32B H 0.559423 0.967448 0.601735 0.057 Uiso 0.5 1 calc R U P A -1
C33 C 0.6827(5) 0.9823(3) 0.5147(7) 0.0507(15) Uani 0.5 1 d D . P A -1
H33A H 0.692803 0.963957 0.451530 0.076 Uiso 0.5 1 calc R U P A -1
H33B H 0.757258 0.973050 0.563060 0.076 Uiso 0.5 1 calc R U P A -1
H33C H 0.666233 1.035617 0.510557 0.076 Uiso 0.5 1 calc R 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'
F F 0.0171 0.0103 '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
C17 S1 C1 105.43(5) . . ?
C24 S1 C1 107.21(5) . . ?
C24 S1 C17 92.26(5) . . ?
C2 C1 S1 115.14(8) . . ?
C9 C1 S1 112.12(8) . . ?
C9 C1 C2 58.60(7) . . ?
C16 C1 S1 117.35(7) . . ?
C16 C1 C2 121.98(9) . . ?
C16 C1 C9 117.91(9) . . ?
C3 C2 C1 119.96(9) . . ?
C9 C2 C1 59.84(7) . . ?
C9 C2 C3 117.91(9) . . ?
C9 C2 C10 118.99(9) . . ?
C10 C2 C1 118.84(9) . . ?
C10 C2 C3 112.14(9) . . ?
C4 C3 C2 121.23(10) . . ?
C8 C3 C2 119.29(10) . . ?
C8 C3 C4 119.13(11) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.21(11) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.15(12) . . ?
C6 C5 H5 119.9 . . ?
C5 C6 H6 120.0 . . ?
C7 C6 C5 119.92(12) . . ?
C7 C6 H6 120.0 . . ?
C6 C7 H7 119.9 . . ?
C6 C7 C8 120.16(12) . . ?
C8 C7 H7 119.9 . . ?
C3 C8 H8 119.8 . . ?
C7 C8 C3 120.42(12) . . ?
C7 C8 H8 119.8 . . ?
C1 C9 H9A 117.6 . . ?
C1 C9 H9B 117.6 . . ?
C2 C9 C1 61.56(7) . . ?
C2 C9 H9A 117.6 . . ?
C2 C9 H9B 117.6 . . ?
H9A C9 H9B 114.7 . . ?
C11 C10 C2 117.65(10) . . ?
C15 C10 C2 122.26(10) . . ?
C15 C10 C11 119.92(11) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.12(12) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.02(12) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 120.1 . . ?
C12 C13 C14 119.83(12) . . ?
C14 C13 H13 120.1 . . ?
C13 C14 H14 119.7 . . ?
C13 C14 C15 120.60(13) . . ?
C15 C14 H14 119.7 . . ?
C10 C15 H15 120.3 . . ?
C14 C15 C10 119.44(11) . . ?
C14 C15 H15 120.3 . . ?
F1 C16 F2 106.75(9) . . ?
F1 C16 F3 107.53(9) . . ?
F1 C16 C1 111.54(9) . . ?
F2 C16 C1 111.28(9) . . ?
F3 C16 F2 106.77(9) . . ?
F3 C16 C1 112.65(9) . . ?
C18 C17 S1 125.13(8) . . ?
C18 C17 C22 124.08(10) . . ?
C22 C17 S1 110.78(8) . . ?
C17 C18 H18 121.9 . . ?
C17 C18 C19 116.21(10) . . ?
C19 C18 H18 121.9 . . ?
C18 C19 H19 119.4 . . ?
C20 C19 C18 121.17(10) . . ?
C20 C19 H19 119.4 . . ?
C19 C20 H20 119.3 . . ?
C19 C20 C21 121.43(10) . . ?
C21 C20 H20 119.3 . . ?
C20 C21 H21 120.7 . . ?
C20 C21 C22 118.67(10) . . ?
C22 C21 H21 120.7 . . ?
C17 C22 C23 113.02(9) . . ?
C21 C22 C17 118.41(10) . . ?
C21 C22 C23 128.55(10) . . ?
C24 C23 C22 113.23(9) . . ?
C28 C23 C22 128.88(10) . . ?
C28 C23 C24 117.87(10) . . ?
C23 C24 S1 110.56(8) . . ?
C25 C24 S1 125.36(8) . . ?
C25 C24 C23 124.07(10) . . ?
C24 C25 H25 121.6 . . ?
C24 C25 C26 116.88(10) . . ?
C26 C25 H25 121.6 . . ?
C25 C26 H26 119.8 . . ?
C25 C26 C27 120.49(11) . . ?
C27 C26 H26 119.8 . . ?
C26 C27 H27 119.2 . . ?
C28 C27 C26 121.59(11) . . ?
C28 C27 H27 119.2 . . ?
C23 C28 H28 120.5 . . ?
C27 C28 C23 119.07(11) . . ?
C27 C28 H28 120.5 . . ?
O1 S2 C29 103.49(5) . . ?
O2 S2 O1 115.00(6) . . ?
O2 S2 O3 114.46(6) . . ?
O2 S2 C29 102.59(5) . . ?
O3 S2 O1 115.35(5) . . ?
O3 S2 C29 103.55(6) . . ?
F4 C29 S2 110.36(8) . . ?
F5 C29 S2 112.19(8) . . ?
F5 C29 F4 107.26(10) . . ?
F6 C29 S2 111.37(8) . . ?
F6 C29 F4 107.49(10) . . ?
F6 C29 F5 107.96(10) . . ?
C32 O4 C30 114.8(4) . . ?
O4 C30 H30A 107.6 . . ?
O4 C30 H30B 107.6 . . ?
O4 C30 C31 118.9(6) . . ?
H30A C30 H30B 107.0 . . ?
C31 C30 H30A 107.6 . . ?
C31 C30 H30B 107.6 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O4 C32 H32A 109.4 . . ?
O4 C32 H32B 109.4 . . ?
O4 C32 C33 111.0(4) . . ?
H32A C32 H32B 108.0 . . ?
C33 C32 H32A 109.4 . . ?
C33 C32 H32B 109.4 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
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 1.7929(11) . ?
S1 C17 1.7782(11) . ?
S1 C24 1.7761(11) . ?
F1 C16 1.3350(13) . ?
F2 C16 1.3407(12) . ?
F3 C16 1.3367(13) . ?
C1 C2 1.5453(14) . ?
C1 C9 1.5195(14) . ?
C1 C16 1.5115(15) . ?
C2 C3 1.5078(15) . ?
C2 C9 1.5000(15) . ?
C2 C10 1.5040(15) . ?
C3 C4 1.3968(15) . ?
C3 C8 1.3959(15) . ?
C4 H4 0.9500 . ?
C4 C5 1.3908(16) . ?
C5 H5 0.9500 . ?
C5 C6 1.3922(19) . ?
C6 H6 0.9500 . ?
C6 C7 1.383(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.3912(18) . ?
C8 H8 0.9500 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.3944(15) . ?
C10 C15 1.3921(16) . ?
C11 H11 0.9500 . ?
C11 C12 1.3899(18) . ?
C12 H12 0.9500 . ?
C12 C13 1.385(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.390(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.3908(17) . ?
C15 H15 0.9500 . ?
C17 C18 1.3862(15) . ?
C17 C22 1.3967(15) . ?
C18 H18 0.9500 . ?
C18 C19 1.3948(15) . ?
C19 H19 0.9500 . ?
C19 C20 1.3903(17) . ?
C20 H20 0.9500 . ?
C20 C21 1.3924(17) . ?
C21 H21 0.9500 . ?
C21 C22 1.3946(15) . ?
C22 C23 1.4632(15) . ?
C23 C24 1.4013(15) . ?
C23 C28 1.3951(15) . ?
C24 C25 1.3848(15) . ?
C25 H25 0.9500 . ?
C25 C26 1.3925(16) . ?
C26 H26 0.9500 . ?
C26 C27 1.3947(17) . ?
C27 H27 0.9500 . ?
C27 C28 1.3920(17) . ?
C28 H28 0.9500 . ?
S2 O1 1.4487(9) . ?
S2 O2 1.4422(9) . ?
S2 O3 1.4442(9) . ?
S2 C29 1.8272(12) . ?
F4 C29 1.3414(14) . ?
F5 C29 1.3307(13) . ?
F6 C29 1.3289(13) . ?
O4 C30 1.4329(19) . ?
O4 C32 1.4288(19) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.493(2) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.493(2) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C1 C2 C3 5.26(12) . . . . ?
S1 C1 C2 C9 -101.59(9) . . . . ?
S1 C1 C2 C10 149.75(8) . . . . ?
S1 C1 C9 C2 106.80(8) . . . . ?
S1 C1 C16 F1 166.55(7) . . . . ?
S1 C1 C16 F2 47.46(11) . . . . ?
S1 C1 C16 F3 -72.42(11) . . . . ?
S1 C17 C18 C19 -179.47(9) . . . . ?
S1 C17 C22 C21 178.11(9) . . . . ?
S1 C17 C22 C23 -3.47(12) . . . . ?
S1 C24 C25 C26 -179.90(9) . . . . ?
C1 S1 C17 C18 -68.68(11) . . . . ?
C1 S1 C17 C22 112.31(8) . . . . ?
C1 S1 C24 C23 -110.00(8) . . . . ?
C1 S1 C24 C25 71.15(11) . . . . ?
C1 C2 C3 C4 79.92(13) . . . . ?
C1 C2 C3 C8 -106.98(12) . . . . ?
C1 C2 C10 C11 121.42(11) . . . . ?
C1 C2 C10 C15 -63.41(14) . . . . ?
C2 C1 C16 F1 -40.99(13) . . . . ?
C2 C1 C16 F2 -160.08(9) . . . . ?
C2 C1 C16 F3 80.04(12) . . . . ?
C2 C3 C4 C5 174.32(10) . . . . ?
C2 C3 C8 C7 -174.59(11) . . . . ?
C2 C10 C11 C12 176.12(11) . . . . ?
C2 C10 C15 C14 -177.63(11) . . . . ?
C3 C2 C9 C1 -110.23(10) . . . . ?
C3 C2 C10 C11 -91.49(12) . . . . ?
C3 C2 C10 C15 83.67(13) . . . . ?
C3 C4 C5 C6 -0.37(18) . . . . ?
C4 C3 C8 C7 -1.34(17) . . . . ?
C4 C5 C6 C7 -0.3(2) . . . . ?
C5 C6 C7 C8 0.2(2) . . . . ?
C6 C7 C8 C3 0.65(19) . . . . ?
C8 C3 C4 C5 1.20(17) . . . . ?
C9 C1 C2 C3 106.86(11) . . . . ?
C9 C1 C2 C10 -108.66(11) . . . . ?
C9 C1 C16 F1 27.64(13) . . . . ?
C9 C1 C16 F2 -91.45(11) . . . . ?
C9 C1 C16 F3 148.67(9) . . . . ?
C9 C2 C3 C4 149.37(10) . . . . ?
C9 C2 C3 C8 -37.52(14) . . . . ?
C9 C2 C10 C11 51.95(14) . . . . ?
C9 C2 C10 C15 -132.89(11) . . . . ?
C10 C2 C3 C4 -66.76(13) . . . . ?
C10 C2 C3 C8 106.35(11) . . . . ?
C10 C2 C9 C1 108.41(11) . . . . ?
C10 C11 C12 C13 1.4(2) . . . . ?
C11 C10 C15 C14 -2.57(18) . . . . ?
C11 C12 C13 C14 -1.9(2) . . . . ?
C12 C13 C14 C15 0.2(2) . . . . ?
C13 C14 C15 C10 2.07(19) . . . . ?
C15 C10 C11 C12 0.84(18) . . . . ?
C16 C1 C2 C3 -147.76(10) . . . . ?
C16 C1 C2 C9 105.39(11) . . . . ?
C16 C1 C2 C10 -3.28(14) . . . . ?
C16 C1 C9 C2 -112.26(11) . . . . ?
C17 S1 C1 C2 145.91(8) . . . . ?
C17 S1 C1 C9 81.41(8) . . . . ?
C17 S1 C1 C16 -59.76(9) . . . . ?
C17 S1 C24 C23 -3.08(9) . . . . ?
C17 S1 C24 C25 178.07(11) . . . . ?
C17 C18 C19 C20 1.54(17) . . . . ?
C17 C22 C23 C24 1.18(14) . . . . ?
C17 C22 C23 C28 -177.21(12) . . . . ?
C18 C17 C22 C21 -0.91(17) . . . . ?
C18 C17 C22 C23 177.50(11) . . . . ?
C18 C19 C20 C21 -1.04(19) . . . . ?
C19 C20 C21 C22 -0.52(19) . . . . ?
C20 C21 C22 C17 1.44(17) . . . . ?
C20 C21 C22 C23 -176.70(11) . . . . ?
C21 C22 C23 C24 179.40(11) . . . . ?
C21 C22 C23 C28 1.0(2) . . . . ?
C22 C17 C18 C19 -0.58(17) . . . . ?
C22 C23 C24 S1 1.68(12) . . . . ?
C22 C23 C24 C25 -179.45(11) . . . . ?
C22 C23 C28 C27 178.04(11) . . . . ?
C23 C24 C25 C26 1.40(17) . . . . ?
C24 S1 C1 C2 -116.72(8) . . . . ?
C24 S1 C1 C9 178.78(7) . . . . ?
C24 S1 C1 C16 37.61(9) . . . . ?
C24 S1 C17 C18 -177.23(10) . . . . ?
C24 S1 C17 C22 3.76(9) . . . . ?
C24 C23 C28 C27 -0.29(17) . . . . ?
C24 C25 C26 C27 -0.79(17) . . . . ?
C25 C26 C27 C28 -0.30(19) . . . . ?
C26 C27 C28 C23 0.85(19) . . . . ?
C28 C23 C24 S1 -179.73(9) . . . . ?
C28 C23 C24 C25 -0.87(17) . . . . ?
O1 S2 C29 F4 -59.69(9) . . . . ?
O1 S2 C29 F5 59.86(10) . . . . ?
O1 S2 C29 F6 -178.99(8) . . . . ?
O2 S2 C29 F4 60.24(9) . . . . ?
O2 S2 C29 F5 179.79(9) . . . . ?
O2 S2 C29 F6 -59.06(9) . . . . ?
O3 S2 C29 F4 179.60(8) . . . . ?
O3 S2 C29 F5 -60.85(10) . . . . ?
O3 S2 C29 F6 60.29(9) . . . . ?
C30 O4 C32 C33 -72.3(5) . . . . ?
C32 O4 C30 C31 -106.1(8) . . . . ?
