#------------------------------------------------------------------------------
#$Date: 2024-05-05 03:41:06 +0200 (Sun 05 de May de 2024) $
#$Revision: 291570 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/12/1571278.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_1571278
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         'C21 H12 F4 N2 O4 S2, C4 H10 O'
_chemical_formula_sum            'C25 H22 F4 N2 O5 S2'
_chemical_formula_weight         570.56
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-06-01
_audit_creation_method
;FinalCif V121 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                109.986(4)
_cell_angle_beta                 98.765(4)
_cell_angle_gamma                97.218(5)
_cell_formula_units_Z            2
_cell_length_a                   10.6503(16)
_cell_length_b                   11.1577(17)
_cell_length_c                   12.0098(18)
_cell_measurement_reflns_used    9915
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      30.645
_cell_measurement_theta_min      2.402
_cell_volume                     1301.1(3)
_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 1.000
_diffrn_measured_fraction_theta_max 0.996
_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  0.0426
_diffrn_reflns_av_unetI/netI     0.0212
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            66027
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.663
_diffrn_reflns_theta_min         1.971
_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    0.273
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7977
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1353 before and 0.0567 after correction.
The Ratio of minimum to maximum transmission is 0.7977.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_description       block
_exptl_crystal_F_000             588
_exptl_crystal_recrystallization_method
'from a mixture of acetonitrile and diethylether.'
_exptl_crystal_size_max          0.576
_exptl_crystal_size_mid          0.249
_exptl_crystal_size_min          0.064
_refine_diff_density_max         0.514
_refine_diff_density_min         -0.333
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         8010
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0332
_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)+(0.0503P)²+0.5235P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0901
_refine_ls_wR_factor_ref         0.0934
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7333
_reflns_number_total             8010
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc01138d2.cif
_cod_data_source_block           mo_1992_cg_0m
_cod_depositor_comments
'Adding full bibliography for 1571276--1571290.cif.'
_cod_database_code               1571278
_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.a Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C24(H24A,H24B)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C7(H7), C8(H8), C13(H13), C14(H14), C15(H15), C16(H16),
 C17(H17), C18(H18), C19(H19), C20(H20)
2.c Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C25(H25A,H25B,H25C)
;
_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   0.859
_shelx_estimated_absorpt_t_max   0.983
_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 0.68876(2) 0.37233(2) 0.42113(2) 0.01333(6) Uani 1 1 d . . . . .
S2 S 0.93961(2) 0.68196(2) 0.43095(2) 0.01604(6) Uani 1 1 d . . . . .
F1 F 0.93670(8) -0.20335(7) -0.07534(7) 0.03088(17) Uani 1 1 d . . . . .
F2 F 0.95737(11) 0.72136(10) 0.23022(8) 0.0448(2) Uani 1 1 d . . . . .
F3 F 0.84755(7) 0.84383(8) 0.34081(7) 0.02924(16) Uani 1 1 d . . . . .
F4 F 1.05488(8) 0.88243(8) 0.39272(10) 0.0386(2) Uani 1 1 d . . . . .
O1 O 0.56313(7) 0.11237(8) 0.21238(7) 0.02094(15) Uani 1 1 d . . . . .
O2 O 0.82526(8) 0.58474(8) 0.36226(8) 0.02342(16) Uani 1 1 d . . . . .
O3 O 0.92682(8) 0.76967(9) 0.54729(7) 0.02431(17) Uani 1 1 d . . . . .
O4 O 1.05989(8) 0.63435(8) 0.43112(8) 0.02234(16) Uani 1 1 d . . . . .
N1 N 0.86878(8) 0.31665(8) 0.29904(7) 0.01456(15) Uani 1 1 d . . . . .
N2 N 0.96498(9) 0.35494(9) 0.28614(8) 0.01984(17) Uani 1 1 d . . . . .
C1 C 0.75126(9) 0.26738(9) 0.30869(9) 0.01481(17) Uani 1 1 d . . . . .
C2 C 0.67945(10) 0.14164(9) 0.21989(9) 0.01504(17) Uani 1 1 d . . . . .
C3 C 0.75297(10) 0.05421(9) 0.14226(9) 0.01497(17) Uani 1 1 d . . . . .
C4 C 0.69581(10) -0.01254(10) 0.01942(9) 0.01797(18) Uani 1 1 d . . . . .
H4 H 0.614115 0.001175 -0.012927 0.022 Uiso 1 1 calc R U . . .
C5 C 0.75862(11) -0.09876(10) -0.05505(10) 0.0217(2) Uani 1 1 d . . . . .
H5 H 0.721933 -0.143435 -0.138862 0.026 Uiso 1 1 calc R U . . .
C6 C 0.87596(11) -0.11765(10) -0.00368(10) 0.0217(2) Uani 1 1 d . . . . .
C7 C 0.93466(11) -0.05396(10) 0.11707(10) 0.02009(19) Uani 1 1 d . . . . .
H7 H 1.015386 -0.069928 0.148979 0.024 Uiso 1 1 calc R U . . .
C8 C 0.87248(10) 0.03432(10) 0.19090(9) 0.01708(18) Uani 1 1 d . . . . .
H8 H 0.911332 0.080737 0.274006 0.020 Uiso 1 1 calc R U . . .
C9 C 0.60553(10) 0.27386(9) 0.48692(9) 0.01494(17) Uani 1 1 d . . . . .
C10 C 0.47254(9) 0.27157(9) 0.46305(9) 0.01486(17) Uani 1 1 d . . . . .
C11 C 0.43504(9) 0.34210(9) 0.38414(9) 0.01453(17) Uani 1 1 d . . . . .
C12 C 0.54024(9) 0.39556(9) 0.34788(9) 0.01436(17) Uani 1 1 d . . . . .
C13 C 0.52936(10) 0.46644(10) 0.27303(9) 0.01654(18) Uani 1 1 d . . . . .
H13 H 0.602886 0.501292 0.250109 0.020 Uiso 1 1 calc R U . . .
C14 C 0.40549(10) 0.48425(10) 0.23287(9) 0.01794(18) Uani 1 1 d . . . . .
H14 H 0.393448 0.530925 0.180334 0.022 Uiso 1 1 calc R U . . .
C15 C 0.29925(10) 0.43394(10) 0.26942(9) 0.01782(18) Uani 1 1 d . . . . .
H15 H 0.216006 0.448588 0.242484 0.021 Uiso 1 1 calc R U . . .
C16 C 0.31237(10) 0.36253(10) 0.34467(9) 0.01649(18) Uani 1 1 d . . . . .
H16 H 0.239082 0.328557 0.368481 0.020 Uiso 1 1 calc R U . . .
C17 C 0.39372(10) 0.20752(10) 0.51638(9) 0.01800(18) Uani 1 1 d . . . . .
H17 H 0.302800 0.203491 0.501377 0.022 Uiso 1 1 calc R U . . .
C18 C 0.45074(11) 0.14970(10) 0.59190(10) 0.0204(2) Uani 1 1 d . . . . .
H18 H 0.397716 0.105588 0.628169 0.024 Uiso 1 1 calc R U . . .
C19 C 0.58420(11) 0.15522(11) 0.61542(10) 0.0208(2) Uani 1 1 d . . . . .
H19 H 0.620654 0.115357 0.667688 0.025 Uiso 1 1 calc R U . . .
C20 C 0.66453(10) 0.21848(10) 0.56316(10) 0.01863(19) Uani 1 1 d . . . . .
H20 H 0.755580 0.223479 0.578990 0.022 Uiso 1 1 calc R U . . .
C21 C 0.95041(11) 0.78768(11) 0.34402(11) 0.0231(2) Uani 1 1 d . . . . .
O5 O 0.38000(8) 0.65698(8) 0.05618(8) 0.02518(17) Uani 1 1 d . . . . .
C22 C 0.49234(12) 0.74117(12) 0.05689(11) 0.0251(2) Uani 1 1 d . . . . .
H22A H 0.494933 0.830747 0.112900 0.030 Uiso 1 1 calc R U . . .
H22B H 0.490884 0.742381 -0.025334 0.030 Uiso 1 1 calc R U . . .
C23 C 0.60986(12) 0.69188(12) 0.09768(11) 0.0262(2) Uani 1 1 d . . . . .
H23A H 0.604686 0.601959 0.043711 0.039 Uiso 1 1 calc R U . . .
H23B H 0.612956 0.695324 0.180706 0.039 Uiso 1 1 calc R U . . .
H23C H 0.688224 0.746359 0.095084 0.039 Uiso 1 1 calc R U . . .
C24 C 0.26404(13) 0.69340(15) 0.01681(14) 0.0339(3) Uani 1 1 d . . . . .
H24A H 0.259418 0.692489 -0.066442 0.041 Uiso 1 1 calc R U . . .
H24B H 0.261600 0.782489 0.070777 0.041 Uiso 1 1 calc R U . . .
C25 C 0.15099(15) 0.59906(18) 0.01903(19) 0.0458(4) Uani 1 1 d . . . . .
H25A H 0.155357 0.510805 -0.032761 0.069 Uiso 1 1 calc R U . . .
H25B H 0.070008 0.621754 -0.010971 0.069 Uiso 1 1 calc R U . . .
H25C H 0.154064 0.603252 0.102273 0.069 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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
O2 S1 O4 89.25(2) . 2_766 ?
C1 S1 O2 86.18(4) . . ?
C1 S1 O4 79.86(4) . 2_766 ?
C1 S1 C9 106.14(5) . . ?
C1 S1 C12 106.71(5) . . ?
C9 S1 O2 167.09(4) . . ?
C9 S1 O4 89.18(4) . 2_766 ?
C12 S1 O2 88.27(4) . . ?
C12 S1 O4 172.80(4) . 2_766 ?
C12 S1 C9 91.73(5) . . ?
O2 S2 O4 114.87(5) . . ?
O2 S2 C21 103.04(5) . . ?
O3 S2 O2 114.95(5) . . ?
O3 S2 O4 114.84(5) . . ?
O3 S2 C21 102.57(5) . . ?
O4 S2 C21 104.24(5) . . ?
S2 O2 S1 129.64(5) . . ?
N2 N1 C1 177.20(10) . . ?
N1 C1 S1 114.33(7) . . ?
N1 C1 C2 120.47(8) . . ?
C2 C1 S1 124.78(7) . . ?
O1 C2 C1 119.34(9) . . ?
O1 C2 C3 122.74(9) . . ?
C1 C2 C3 117.92(9) . . ?
C4 C3 C2 118.09(9) . . ?
C8 C3 C2 121.33(9) . . ?
C8 C3 C4 120.52(9) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 119.99(10) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 121.0 . . ?
C6 C5 C4 118.04(10) . . ?
C6 C5 H5 121.0 . . ?
F1 C6 C5 118.37(10) . . ?
F1 C6 C7 118.18(11) . . ?
C7 C6 C5 123.44(10) . . ?
C6 C7 H7 120.9 . . ?
C6 C7 C8 118.30(10) . . ?
C8 C7 H7 120.9 . . ?
C3 C8 H8 120.2 . . ?
C7 C8 C3 119.69(10) . . ?
C7 C8 H8 120.2 . . ?
C10 C9 S1 110.93(7) . . ?
C20 C9 S1 125.10(8) . . ?
C20 C9 C10 123.60(9) . . ?
C9 C10 C11 113.08(9) . . ?
C9 C10 C17 118.49(9) . . ?
C17 C10 C11 128.42(9) . . ?
C12 C11 C10 112.92(9) . . ?
C16 C11 C10 128.58(9) . . ?
C16 C11 C12 118.49(9) . . ?
C11 C12 S1 110.88(7) . . ?
C13 C12 S1 125.19(8) . . ?
C13 C12 C11 123.71(9) . . ?
C12 C13 H13 121.5 . . ?
C12 C13 C14 117.01(9) . . ?
C14 C13 H13 121.5 . . ?
C13 C14 H14 119.8 . . ?
C15 C14 C13 120.44(10) . . ?
C15 C14 H14 119.8 . . ?
C14 C15 H15 119.2 . . ?
C14 C15 C16 121.59(9) . . ?
C16 C15 H15 119.2 . . ?
C11 C16 C15 118.75(9) . . ?
C11 C16 H16 120.6 . . ?
C15 C16 H16 120.6 . . ?
C10 C17 H17 120.6 . . ?
C18 C17 C10 118.84(10) . . ?
C18 C17 H17 120.6 . . ?
C17 C18 H18 119.3 . . ?
C17 C18 C19 121.35(10) . . ?
C19 C18 H18 119.3 . . ?
C18 C19 H19 119.6 . . ?
C20 C19 C18 120.76(10) . . ?
C20 C19 H19 119.6 . . ?
C9 C20 C19 116.95(10) . . ?
C9 C20 H20 121.5 . . ?
C19 C20 H20 121.5 . . ?
F2 C21 S2 111.32(8) . . ?
F2 C21 F4 107.64(10) . . ?
F3 C21 S2 111.02(8) . . ?
F3 C21 F2 107.90(10) . . ?
F3 C21 F4 107.31(10) . . ?
F4 C21 S2 111.47(8) . . ?
C24 O5 C22 112.76(9) . . ?
O5 C22 H22A 110.0 . . ?
O5 C22 H22B 110.0 . . ?
O5 C22 C23 108.28(9) . . ?
H22A C22 H22B 108.4 . . ?
C23 C22 H22A 110.0 . . ?
C23 C22 H22B 110.0 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O5 C24 H24A 109.9 . . ?
O5 C24 H24B 109.9 . . ?
O5 C24 C25 108.91(11) . . ?
H24A C24 H24B 108.3 . . ?
C25 C24 H24A 109.9 . . ?
C25 C24 H24B 109.9 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 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 O2 2.9704(9) . ?
S1 O4 3.0022(9) 2_766 ?
S1 C1 1.7397(10) . ?
S1 C9 1.7830(10) . ?
S1 C12 1.7827(10) . ?
S2 O2 1.4459(8) . ?
S2 O3 1.4441(9) . ?
S2 O4 1.4471(8) . ?
S2 C21 1.8272(12) . ?
F1 C6 1.3550(12) . ?
F2 C21 1.3320(15) . ?
F3 C21 1.3305(13) . ?
F4 C21 1.3346(14) . ?
O1 C2 1.2221(13) . ?
N1 N2 1.1135(13) . ?
N1 C1 1.3406(12) . ?
C1 C2 1.4662(13) . ?
C2 C3 1.4922(13) . ?
C3 C4 1.4011(14) . ?
C3 C8 1.3942(14) . ?
C4 H4 0.9500 . ?
C4 C5 1.3888(14) . ?
C5 H5 0.9500 . ?
C5 C6 1.3809(17) . ?
C6 C7 1.3807(17) . ?
C7 H7 0.9500 . ?
C7 C8 1.3932(14) . ?
C8 H8 0.9500 . ?
C9 C10 1.3969(14) . ?
C9 C20 1.3871(14) . ?
C10 C11 1.4664(14) . ?
C10 C17 1.3970(14) . ?
C11 C12 1.3997(13) . ?
C11 C16 1.3941(14) . ?
C12 C13 1.3872(14) . ?
C13 H13 0.9500 . ?
C13 C14 1.3965(14) . ?
C14 H14 0.9500 . ?
C14 C15 1.3958(15) . ?
C15 H15 0.9500 . ?
C15 C16 1.3974(15) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.3922(15) . ?
C18 H18 0.9500 . ?
C18 C19 1.3956(16) . ?
C19 H19 0.9500 . ?
C19 C20 1.3925(15) . ?
C20 H20 0.9500 . ?
O5 C22 1.4223(14) . ?
O5 C24 1.4119(16) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.5097(18) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.506(2) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 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 O1 9.31(14) . . . . ?
S1 C1 C2 C3 -170.50(7) . . . . ?
S1 C9 C10 C11 3.98(10) . . . . ?
S1 C9 C10 C17 -174.84(7) . . . . ?
S1 C9 C20 C19 173.82(8) . . . . ?
S1 C12 C13 C14 -174.09(8) . . . . ?
F1 C6 C7 C8 179.93(9) . . . . ?
O1 C2 C3 C4 41.53(14) . . . . ?
O1 C2 C3 C8 -135.56(11) . . . . ?
O2 S1 C1 N1 33.78(7) . . . . ?
O2 S1 C1 C2 -138.81(9) . . . . ?
O2 S1 C9 C10 83.95(18) . . . . ?
O2 S1 C9 C20 -89.21(19) . . . . ?
O2 S1 C12 C11 -160.79(7) . . . . ?
O2 S1 C12 C13 14.01(9) . . . . ?
O2 S2 C21 F2 -57.66(10) . . . . ?
O2 S2 C21 F3 62.56(10) . . . . ?
O2 S2 C21 F4 -177.86(8) . . . . ?
O3 S2 O2 S1 -62.59(7) . . . . ?
O3 S2 C21 F2 -177.35(9) . . . . ?
O3 S2 C21 F3 -57.13(9) . . . . ?
O3 S2 C21 F4 62.45(9) . . . . ?
O4 S1 C1 N1 -56.14(7) 2_766 . . . ?
O4 S1 C1 C2 131.26(9) 2_766 . . . ?
O4 S1 C9 C10 167.01(7) 2_766 . . . ?
O4 S1 C9 C20 -6.15(9) 2_766 . . . ?
O4 S2 O2 S1 73.99(7) . . . . ?
O4 S2 C21 F2 62.61(10) . . . . ?
O4 S2 C21 F3 -177.17(8) . . . . ?
O4 S2 C21 F4 -57.59(9) . . . . ?
N1 C1 C2 O1 -162.86(10) . . . . ?
N1 C1 C2 C3 17.33(14) . . . . ?
C1 S1 C9 C10 -113.80(7) . . . . ?
C1 S1 C9 C20 73.04(10) . . . . ?
C1 S1 C12 C11 113.72(7) . . . . ?
C1 S1 C12 C13 -71.48(9) . . . . ?
C1 C2 C3 C4 -138.66(10) . . . . ?
C1 C2 C3 C8 44.24(13) . . . . ?
C2 C3 C4 C5 -177.49(9) . . . . ?
C2 C3 C8 C7 176.16(9) . . . . ?
C3 C4 C5 C6 1.27(15) . . . . ?
C4 C3 C8 C7 -0.87(15) . . . . ?
C4 C5 C6 F1 178.85(9) . . . . ?
C4 C5 C6 C7 -1.00(16) . . . . ?
C5 C6 C7 C8 -0.22(16) . . . . ?
C6 C7 C8 C3 1.15(15) . . . . ?
C8 C3 C4 C5 -0.37(15) . . . . ?
C9 S1 C1 N1 -142.31(8) . . . . ?
C9 S1 C1 C2 45.10(10) . . . . ?
C9 S1 C12 C11 6.29(7) . . . . ?
C9 S1 C12 C13 -178.90(9) . . . . ?
C9 C10 C11 C12 0.80(12) . . . . ?
C9 C10 C11 C16 -178.14(9) . . . . ?
C9 C10 C17 C18 0.60(14) . . . . ?
C10 C9 C20 C19 1.49(15) . . . . ?
C10 C11 C12 S1 -5.20(10) . . . . ?
C10 C11 C12 C13 179.91(9) . . . . ?
C10 C11 C16 C15 179.72(9) . . . . ?
C10 C17 C18 C19 0.32(16) . . . . ?
C11 C10 C17 C18 -178.01(10) . . . . ?
C11 C12 C13 C14 0.07(15) . . . . ?
C12 S1 C1 N1 120.81(8) . . . . ?
C12 S1 C1 C2 -51.78(10) . . . . ?
C12 S1 C9 C10 -5.84(7) . . . . ?
C12 S1 C9 C20 -179.00(9) . . . . ?
C12 C11 C16 C15 0.82(14) . . . . ?
C12 C13 C14 C15 1.07(14) . . . . ?
C13 C14 C15 C16 -1.28(15) . . . . ?
C14 C15 C16 C11 0.29(15) . . . . ?
C16 C11 C12 S1 173.87(7) . . . . ?
C16 C11 C12 C13 -1.03(14) . . . . ?
C17 C10 C11 C12 179.47(10) . . . . ?
C17 C10 C11 C16 0.53(17) . . . . ?
C17 C18 C19 C20 -0.36(17) . . . . ?
C18 C19 C20 C9 -0.51(16) . . . . ?
C20 C9 C10 C11 177.26(9) . . . . ?
C20 C9 C10 C17 -1.55(15) . . . . ?
C21 S2 O2 S1 -173.33(6) . . . . ?
C22 O5 C24 C25 179.97(12) . . . . ?
C24 O5 C22 C23 -178.84(11) . . . . ?
