#------------------------------------------------------------------------------
#$Date: 2024-05-05 04:41:06 +0300 (Sun, 05 May 2024) $
#$Revision: 291570 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/12/1571276.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_1571276
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         'C16 H13 F3 N2 O6 S3'
_chemical_formula_sum            'C16 H13 F3 N2 O6 S3'
_chemical_formula_weight         482.46
_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             2023-07-26
_audit_creation_method
;FinalCif V123 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                109.349(2)
_cell_angle_beta                 98.738(2)
_cell_angle_gamma                98.497(2)
_cell_formula_units_Z            2
_cell_length_a                   8.8939(5)
_cell_length_b                   10.6953(7)
_cell_length_c                   11.3020(8)
_cell_measurement_reflns_used    9815
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      31.512
_cell_measurement_theta_min      2.273
_cell_volume                     979.70(11)
_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 0.989
_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  0.0362
_diffrn_reflns_av_unetI/netI     0.0191
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            50889
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.578
_diffrn_reflns_theta_min         1.956
_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    0.444
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8313
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1057 before and 0.0482 after correction.
The Ratio of minimum to maximum transmission is 0.8313.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.635
_exptl_crystal_description       plate
_exptl_crystal_F_000             492
_exptl_crystal_recrystallization_method
'from a mixture of acetonitrile and diethylether.'
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.179
_exptl_crystal_size_min          0.088
_refine_diff_density_max         0.541
_refine_diff_density_min         -0.342
_refine_diff_density_rms         0.064
_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     291
_refine_ls_number_reflns         6496
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0298
_refine_ls_R_factor_gt           0.0279
_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)+(0.0453P)²+0.3921P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0789
_refine_ls_wR_factor_ref         0.0806
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6115
_reflns_number_total             6496
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc01138d2.cif
_cod_data_source_block           mo_2056_cg_0m
_cod_depositor_comments
'Adding full bibliography for 1571276--1571290.cif.'
_cod_database_code               1571276
_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
 S3-F2A \\sim S3-F2B
 with sigma of 0.04
 S3-F3A \\sim S3-F3B
 with sigma of 0.04
 F2A-F3A \\sim F2B-F3B
 with sigma of 0.04
3. Others
 Sof(F2B)=Sof(F3B)=1-FVAR(1)
 Sof(F2A)=Sof(F3A)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11), C12(H12)
4.c Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C)
;
_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   0.853
_shelx_estimated_absorpt_t_max   0.962
_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 0.66767(2) 0.25869(2) 0.52679(2) 0.01091(5) Uani 1 1 d . . . . .
S2 S 0.92150(3) 0.30571(2) 0.37607(2) 0.01276(6) Uani 1 1 d . . . . .
S3 S 0.67516(3) 0.65844(2) 0.78623(2) 0.01442(6) Uani 1 1 d D . . . .
F1 F 0.42741(8) 0.54933(7) 0.84754(7) 0.02470(14) Uani 1 1 d . . . . .
F2A F 0.6444(15) 0.5063(10) 0.9257(11) 0.0321(11) Uani 0.57(6) 1 d D . P A 1
F2B F 0.6427(18) 0.528(3) 0.942(2) 0.038(2) Uani 0.43(6) 1 d D . P A 2
F3A F 0.593(2) 0.7031(14) 1.0083(12) 0.0342(13) Uani 0.57(6) 1 d D . P A 1
F3B F 0.576(3) 0.721(3) 1.0010(17) 0.041(3) Uani 0.43(6) 1 d D . P A 2
O1 O 1.01715(8) 0.26125(8) 0.46032(7) 0.01919(14) Uani 1 1 d . . . . .
O2 O 0.97708(9) 0.42101(7) 0.34575(8) 0.01916(14) Uani 1 1 d . . . . .
O3 O 0.85939(9) 0.17699(7) 0.25238(7) 0.01577(13) Uani 1 1 d . . . . .
O4 O 0.66432(9) 0.53006(8) 0.68539(7) 0.01938(14) Uani 1 1 d . . . . .
O5 O 0.82913(9) 0.72634(9) 0.86133(8) 0.02745(18) Uani 1 1 d . . . . .
O6 O 0.57852(10) 0.74273(9) 0.74971(10) 0.02807(18) Uani 1 1 d . . . . .
N1 N 0.71303(9) 0.45174(8) 0.43572(7) 0.01211(14) Uani 1 1 d . . . . .
N2 N 0.67741(10) 0.54573(9) 0.43102(9) 0.01739(15) Uani 1 1 d . . . . .
C1 C 0.63810(10) 0.08340(9) 0.43352(9) 0.01206(15) Uani 1 1 d . . . . .
C2 C 0.53014(11) 0.01701(9) 0.31852(9) 0.01407(16) Uani 1 1 d . . . . .
H2 H 0.467987 0.064176 0.280151 0.017 Uiso 1 1 calc R U . . .
C3 C 0.51749(12) -0.12257(9) 0.26208(9) 0.01614(17) Uani 1 1 d . . . . .
H3 H 0.445278 -0.172385 0.183116 0.019 Uiso 1 1 calc R U . . .
C4 C 0.60980(12) -0.18997(10) 0.32033(10) 0.01743(17) Uani 1 1 d . . . . .
H4 H 0.600315 -0.284841 0.279421 0.021 Uiso 1 1 calc R U . . .
C5 C 0.71551(12) -0.12106(10) 0.43715(10) 0.01651(17) Uani 1 1 d . . . . .
H5 H 0.776543 -0.168318 0.476323 0.020 Uiso 1 1 calc R U . . .
C6 C 0.73000(11) 0.01858(9) 0.49547(9) 0.01325(15) Uani 1 1 d . . . . .
C7 C 0.82893(11) 0.11106(9) 0.61845(9) 0.01416(16) Uani 1 1 d . . . . .
C8 C 0.81314(11) 0.24558(9) 0.64740(9) 0.01329(15) Uani 1 1 d . . . . .
C9 C 0.89351(12) 0.35149(10) 0.75887(9) 0.01697(17) Uani 1 1 d . . . . .
H9 H 0.880451 0.441856 0.775442 0.020 Uiso 1 1 calc R U . . .
C10 C 0.99448(13) 0.31838(11) 0.84535(10) 0.0222(2) Uani 1 1 d . . . . .
H10 H 1.052645 0.387776 0.922747 0.027 Uiso 1 1 calc R U . . .
C11 C 1.01155(13) 0.18456(12) 0.81998(11) 0.0236(2) Uani 1 1 d . . . . .
H11 H 1.080206 0.164510 0.880947 0.028 Uiso 1 1 calc R U . . .
C12 C 0.92972(12) 0.08037(11) 0.70703(10) 0.01991(19) Uani 1 1 d . . . . .
H12 H 0.942291 -0.010110 0.690532 0.024 Uiso 1 1 calc R U . . .
C13 C 0.75986(10) 0.34043(9) 0.44046(9) 0.01190(15) Uani 1 1 d . . . . .
C14 C 0.77804(15) 0.19166(12) 0.13575(10) 0.0244(2) Uani 1 1 d . . . . .
H14A H 0.842997 0.261054 0.114175 0.029 Uiso 1 1 calc R U . . .
H14B H 0.678260 0.218963 0.148242 0.029 Uiso 1 1 calc R U . . .
C15 C 0.7497(2) 0.05510(14) 0.03107(13) 0.0392(3) Uani 1 1 d . . . . .
H15A H 0.696175 0.059133 -0.049634 0.059 Uiso 1 1 calc R U . . .
H15B H 0.684874 -0.012188 0.053757 0.059 Uiso 1 1 calc R U . . .
H15C H 0.849422 0.029183 0.020721 0.059 Uiso 1 1 calc R U . . .
C16 C 0.57827(13) 0.60607(12) 0.89869(10) 0.02104(19) Uani 1 1 d . . . . .
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
O4 S1 O6 95.93(2) . 2_666 ?
C1 S1 O4 170.34(3) . . ?
C1 S1 O6 82.02(3) . 2_666 ?
C1 S1 C8 91.84(4) . . ?
C8 S1 O4 91.47(3) . . ?
C8 S1 O6 169.69(3) . 2_666 ?
C13 S1 O4 82.96(3) . . ?
C13 S1 O6 65.88(3) . 2_666 ?
C13 S1 C1 104.59(4) . . ?
C13 S1 C8 108.11(4) . . ?
O1 S2 O2 122.19(5) . . ?
O1 S2 O3 104.04(4) . . ?
O1 S2 C13 107.43(4) . . ?
O2 S2 O3 111.12(4) . . ?
O2 S2 C13 105.23(4) . . ?
O3 S2 C13 105.79(4) . . ?
O4 S3 O6 113.98(5) . . ?
O4 S3 C16 101.89(5) . . ?
O5 S3 O4 115.65(5) . . ?
O5 S3 O6 116.28(6) . . ?
O5 S3 C16 103.30(5) . . ?
O6 S3 C16 102.90(5) . . ?
C14 O3 S2 118.69(6) . . ?
S3 O4 S1 168.40(5) . . ?
S3 O4 N1 134.79(5) . . ?
N1 O4 S1 54.77(2) . . ?
N2 N1 O4 87.41(7) . . ?
N2 N1 C13 178.22(10) . . ?
C13 N1 O4 93.57(6) . . ?
C2 C1 S1 124.61(7) . . ?
C2 C1 C6 124.05(8) . . ?
C6 C1 S1 111.20(7) . . ?
C1 C2 H2 121.7 . . ?
C1 C2 C3 116.57(8) . . ?
C3 C2 H2 121.7 . . ?
C2 C3 H3 119.6 . . ?
C2 C3 C4 120.77(9) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 H4 119.3 . . ?
C5 C4 C3 121.45(9) . . ?
C5 C4 H4 119.3 . . ?
C4 C5 H5 120.6 . . ?
C4 C5 C6 118.78(9) . . ?
C6 C5 H5 120.6 . . ?
C1 C6 C7 113.03(8) . . ?
C5 C6 C1 118.36(9) . . ?
C5 C6 C7 128.60(9) . . ?
C8 C7 C6 113.10(8) . . ?
C12 C7 C6 128.34(9) . . ?
C12 C7 C8 118.55(9) . . ?
C7 C8 S1 110.72(7) . . ?
C9 C8 S1 125.31(7) . . ?
C9 C8 C7 123.86(9) . . ?
C8 C9 H9 121.8 . . ?
C8 C9 C10 116.49(9) . . ?
C10 C9 H9 121.8 . . ?
C9 C10 H10 119.5 . . ?
C9 C10 C11 121.07(10) . . ?
C11 C10 H10 119.5 . . ?
C10 C11 H11 119.4 . . ?
C12 C11 C10 121.17(9) . . ?
C12 C11 H11 119.4 . . ?
C7 C12 H12 120.6 . . ?
C11 C12 C7 118.86(9) . . ?
C11 C12 H12 120.6 . . ?
S1 C13 S2 127.19(5) . . ?
N1 C13 S1 115.92(7) . . ?
N1 C13 S2 116.40(7) . . ?
O3 C14 H14A 110.6 . . ?
O3 C14 H14B 110.6 . . ?
O3 C14 C15 105.92(9) . . ?
H14A C14 H14B 108.7 . . ?
C15 C14 H14A 110.6 . . ?
C15 C14 H14B 110.6 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
F1 C16 S3 111.72(7) . . ?
F1 C16 F2A 105.8(5) . . ?
F1 C16 F3B 103.9(10) . . ?
F2A C16 S3 109.0(5) . . ?
F2B C16 S3 114.0(9) . . ?
F2B C16 F1 109.8(9) . . ?
F2B C16 F3B 108.4(8) . . ?
F3A C16 S3 113.8(6) . . ?
F3A C16 F1 109.7(7) . . ?
F3A C16 F2A 106.3(6) . . ?
F3B C16 S3 108.5(10) . . ?
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 O4 2.8691(8) . ?
S1 O6 3.5271(10) 2_666 ?
S1 C1 1.7765(9) . ?
S1 C8 1.7877(9) . ?
S1 C13 1.7276(9) . ?
S2 O1 1.4247(8) . ?
S2 O2 1.4262(7) . ?
S2 O3 1.5557(7) . ?
S2 C13 1.7409(9) . ?
S3 O4 1.4437(7) . ?
S3 O5 1.4379(8) . ?
S3 O6 1.4455(8) . ?
S3 C16 1.8259(11) . ?
F1 C16 1.3393(13) . ?
F2A C16 1.387(9) . ?
F2B C16 1.261(17) . ?
F3A C16 1.299(12) . ?
F3B C16 1.387(18) . ?
O3 C14 1.4719(13) . ?
O4 N1 2.7863(11) . ?
N1 N2 1.1126(11) . ?
N1 C13 1.3326(11) . ?
C1 C2 1.3868(12) . ?
C1 C6 1.3979(12) . ?
C2 H2 0.9500 . ?
C2 C3 1.3949(13) . ?
C3 H3 0.9500 . ?
C3 C4 1.3971(14) . ?
C4 H4 0.9500 . ?
C4 C5 1.3942(14) . ?
C5 H5 0.9500 . ?
C5 C6 1.3952(13) . ?
C6 C7 1.4645(13) . ?
C7 C8 1.3994(12) . ?
C7 C12 1.3948(13) . ?
C8 C9 1.3866(13) . ?
C9 H9 0.9500 . ?
C9 C10 1.3942(14) . ?
C10 H10 0.9500 . ?
C10 C11 1.3998(15) . ?
C11 H11 0.9500 . ?
C11 C12 1.3915(15) . ?
C12 H12 0.9500 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.5006(16) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 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 -176.67(7) . . . . ?
S1 C1 C6 C5 177.33(7) . . . . ?
S1 C1 C6 C7 -1.42(10) . . . . ?
S1 C8 C9 C10 175.51(8) . . . . ?
S2 O3 C14 C15 173.61(9) . . . . ?
O1 S2 O3 C14 -169.31(8) . . . . ?
O1 S2 C13 S1 -33.12(8) . . . . ?
O1 S2 C13 N1 138.45(7) . . . . ?
O2 S2 O3 C14 -36.05(9) . . . . ?
O2 S2 C13 S1 -164.74(6) . . . . ?
O2 S2 C13 N1 6.83(8) . . . . ?
O3 S2 C13 S1 77.55(7) . . . . ?
O3 S2 C13 N1 -110.88(7) . . . . ?
O4 S1 C8 C7 167.64(7) . . . . ?
O4 S1 C8 C9 -8.63(9) . . . . ?
O4 S1 C13 S2 136.99(7) . . . . ?
O4 S1 C13 N1 -34.62(7) . . . . ?
O4 S3 C16 F1 -64.56(9) . . . . ?
O4 S3 C16 F2A 52.0(5) . . . . ?
O4 S3 C16 F2B 60.6(12) . . . . ?
O4 S3 C16 F3A 170.5(8) . . . . ?
O4 S3 C16 F3B -178.5(12) . . . . ?
O4 N1 C13 S1 35.57(7) . . . . ?
O4 N1 C13 S2 -136.97(6) . . . . ?
O5 S3 O4 S1 61.1(3) . . . . ?
O5 S3 O4 N1 -81.47(8) . . . . ?
O5 S3 C16 F1 175.16(8) . . . . ?
O5 S3 C16 F2A -68.3(5) . . . . ?
O5 S3 C16 F2B -59.7(12) . . . . ?
O5 S3 C16 F3A 50.2(8) . . . . ?
O5 S3 C16 F3B 61.2(12) . . . . ?
O6 S1 C1 C2 -9.89(8) 2_666 . . . ?
O6 S1 C1 C6 174.35(7) 2_666 . . . ?
O6 S1 C8 C7 -56.5(2) 2_666 . . . ?
O6 S1 C8 C9 127.27(17) 2_666 . . . ?
O6 S1 C13 S2 -123.27(7) 2_666 . . . ?
O6 S1 C13 N1 65.13(7) 2_666 . . . ?
O6 S3 O4 S1 -160.2(2) . . . . ?
O6 S3 O4 N1 57.23(8) . . . . ?
O6 S3 C16 F1 53.76(9) . . . . ?
O6 S3 C16 F2A 170.3(5) . . . . ?
O6 S3 C16 F2B 178.9(12) . . . . ?
O6 S3 C16 F3A -71.2(8) . . . . ?
O6 S3 C16 F3B -60.1(12) . . . . ?
C1 S1 C8 C7 -3.28(7) . . . . ?
C1 S1 C8 C9 -179.55(9) . . . . ?
C1 S1 C13 S2 -49.15(7) . . . . ?
C1 S1 C13 N1 139.24(7) . . . . ?
C1 C2 C3 C4 0.16(14) . . . . ?
C1 C6 C7 C8 -1.10(12) . . . . ?
C1 C6 C7 C12 177.31(10) . . . . ?
C2 C1 C6 C5 1.55(14) . . . . ?
C2 C1 C6 C7 -177.20(9) . . . . ?
C2 C3 C4 C5 0.98(15) . . . . ?
C3 C4 C5 C6 -0.88(15) . . . . ?
C4 C5 C6 C1 -0.34(14) . . . . ?
C4 C5 C6 C7 178.20(9) . . . . ?
C5 C6 C7 C8 -179.70(10) . . . . ?
C5 C6 C7 C12 -1.29(17) . . . . ?
C6 C1 C2 C3 -1.44(14) . . . . ?
C6 C7 C8 S1 3.08(10) . . . . ?
C6 C7 C8 C9 179.41(9) . . . . ?
C6 C7 C12 C11 -178.90(10) . . . . ?
C7 C8 C9 C10 -0.29(15) . . . . ?
C8 S1 C1 C2 178.43(8) . . . . ?
C8 S1 C1 C6 2.67(7) . . . . ?
C8 S1 C13 S2 47.74(8) . . . . ?
C8 S1 C13 N1 -123.86(7) . . . . ?
C8 C7 C12 C11 -0.56(15) . . . . ?
C8 C9 C10 C11 -0.49(16) . . . . ?
C9 C10 C11 C12 0.74(19) . . . . ?
C10 C11 C12 C7 -0.18(18) . . . . ?
C12 C7 C8 S1 -175.51(8) . . . . ?
C12 C7 C8 C9 0.82(15) . . . . ?
C13 S1 C1 C2 -72.32(9) . . . . ?
C13 S1 C1 C6 111.92(7) . . . . ?
C13 S1 C8 C7 -109.29(7) . . . . ?
C13 S1 C8 C9 74.44(9) . . . . ?
C13 S2 O3 C14 77.63(8) . . . . ?
C16 S3 O4 S1 -50.1(2) . . . . ?
C16 S3 O4 N1 167.32(6) . . . . ?
