#------------------------------------------------------------------------------
#$Date: 2024-05-05 04:41:06 +0300 (Sun, 05 May 2024) $
#$Revision: 291570 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/12/1571285.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_1571285
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         'C26 H20 F3 O2 S, B F4'
_chemical_formula_sum            'C26 H20 B F7 O2 S'
_chemical_formula_weight         540.29
_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             2024-02-08
_audit_creation_method
;FinalCif V133 by Daniel Kratzert, Freiburg 2024, 
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                95.044(7)
_cell_angle_beta                 109.263(11)
_cell_angle_gamma                93.731(9)
_cell_formula_units_Z            2
_cell_length_a                   8.946(2)
_cell_length_b                   10.892(3)
_cell_length_c                   12.669(4)
_cell_measurement_reflns_used    9767
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      30.463
_cell_measurement_theta_min      2.424
_cell_volume                     1155.0(6)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection
'Bruker BIS 8.5.1.2 Release/2023-09-07 and APEX5 2023.9-2'
_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 0.999
_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  0.0353
_diffrn_reflns_av_unetI/netI     0.0167
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            85969
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.543
_diffrn_reflns_theta_min         1.886
_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    0.221
_exptl_absorpt_correction_T_max  0.7251
_exptl_absorpt_correction_T_min  0.7025
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0765 before and 0.0408 after correction.
The Ratio of minimum to maximum transmission is 0.9688.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_description       block
_exptl_crystal_F_000             552
_exptl_crystal_recrystallization_method
'from a mixture of acetonitrile and diethylether by vapor diffusion method.'
_exptl_crystal_size_max          0.223
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.039
_refine_diff_density_max         0.453
_refine_diff_density_min         -0.457
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         7081
_refine_ls_number_restraints     129
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0375
_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)+(0.0488P)²+0.6574P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0947
_refine_ls_wR_factor_ref         0.1006
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6206
_reflns_number_total             7081
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc01138d2.cif
_cod_data_source_block           mo_2227_cg_0m
_cod_depositor_comments
'Adding full bibliography for 1571276--1571290.cif.'
_cod_original_cell_volume        1155.1(5)
_cod_database_code               1571285
_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
 C3-H3 = C4-H4
 1 with sigma of 0.02
 F1A-C12 \\sim F1B-C12
 with sigma of 0.02
 F2A-C12 \\sim F2B-C12
 with sigma of 0.02
 F3A-C12 \\sim F3B-C12
 with sigma of 0.02
 C12-F1B \\sim C12-F1C
 with sigma of 0.02
 C12-F2B \\sim C12-F2C
 with sigma of 0.02
 C12-F3B \\sim C12-F3C
 with sigma of 0.02
 F1A-F2A \\sim F2A-F3A \\sim F3A-F1A
 with sigma of 0.02
 F1B-F2B \\sim F2B-F3B \\sim F3B-F1B
 with sigma of 0.02
 F1C-F2C \\sim F2C-F3C \\sim F3C-F1C
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
F2C \\sim F3A \\sim F3B: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
F2B \\sim F2A \\sim F1C: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
F1B \\sim F1A \\sim F3C: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
4. Rigid body (RIGU) restrains
 F1A, F2A, F3A, C12
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 F1B, F2B, F3B, C12
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 F1C, F2C, F3C, C12
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
5. Others
 1*[Sof(F1A)+Sof(F2A)+Sof(F3A)]+1*[Sof(F1B)+Sof(F2B)+Sof(F3B)]+1*[Sof(F1C)+
 Sof(F2C)+Sof(F3C)]=1 with esd of 0.0001
 Sof(F1A)=Sof(F2A)=Sof(F3A)=FVAR(1)
 Sof(F1B)=Sof(F2B)=Sof(F3B)=FVAR(2)
 Sof(F1C)=Sof(F2C)=Sof(F3C)=FVAR(3)
6.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C13(H13A,H13B)
6.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C8(H8), C9(H9), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23),
 C24(H24), C25(H25), C26(H26)
6.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C)
;
_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   0.952
_shelx_estimated_absorpt_t_max   0.991
_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 0.44848(3) 0.22609(2) 0.41534(2) 0.01403(7) Uani 1 1 d . . . . .
F1A F 0.5179(9) 0.6307(9) 0.0043(9) 0.0302(10) Uani 0.499(3) 1 d D U P A 1
F1B F 0.420(3) 0.5775(19) -0.0570(19) 0.070(5) Uani 0.0627(18) 1 d D U P A 2
F1C F 0.2980(13) 0.6075(10) -0.1147(7) 0.0346(10) Uani 0.438(3) 1 d D U P A 3
F2A F 0.2821(12) 0.6252(9) -0.1155(6) 0.0504(19) Uani 0.499(3) 1 d D U P A 1
F2B F 0.2510(19) 0.7186(19) -0.0848(14) 0.050(4) Uani 0.0627(18) 1 d D U P A 2
F2C F 0.3627(13) 0.7875(7) -0.0186(7) 0.0424(18) Uani 0.438(3) 1 d D U P A 3
F3A F 0.3908(12) 0.7898(6) -0.0037(7) 0.0475(17) Uani 0.499(3) 1 d D U P A 1
F3B F 0.482(2) 0.7582(17) 0.0486(19) 0.070(5) Uani 0.0627(18) 1 d D U P A 2
F3C F 0.5255(10) 0.6503(11) 0.0130(10) 0.0368(16) Uani 0.438(3) 1 d D U P A 3
O1 O 0.31189(12) 0.22205(11) 0.14280(9) 0.0310(2) Uani 1 1 d . . . . .
O2 O 0.08254(11) 0.22206(10) 0.17767(8) 0.0256(2) Uani 1 1 d . . . . .
C1 C 0.22352(14) 0.24849(10) 0.20530(10) 0.0155(2) Uani 1 1 d . . . . .
C2 C 0.32244(13) 0.31720(10) 0.31790(9) 0.01413(19) Uani 1 1 d . . . . .
C3 C 0.26349(14) 0.41968(10) 0.37908(10) 0.0169(2) Uani 1 1 d D . . . .
H3 H 0.2875(19) 0.4173(15) 0.4596(11) 0.020 Uiso 1 1 d D U . . .
C4 C 0.39581(14) 0.45089(10) 0.33283(10) 0.0156(2) Uani 1 1 d D . . . .
H4 H 0.5081(16) 0.4695(15) 0.3800(13) 0.019 Uiso 1 1 d D U . . .
C5 C 0.32284(14) 0.51833(10) 0.23423(10) 0.0159(2) Uani 1 1 d . . . . .
C6 C 0.39448(15) 0.56148(11) 0.16097(10) 0.0184(2) Uani 1 1 d . . . . .
H6 H 0.502273 0.550200 0.170149 0.022 Uiso 1 1 calc R U . . .
C7 C 0.30243(16) 0.62196(11) 0.07348(10) 0.0212(2) Uani 1 1 d . . . . .
C8 C 0.14441(17) 0.63967(12) 0.06052(11) 0.0239(2) Uani 1 1 d . . . . .
H8 H 0.084423 0.682174 0.000693 0.029 Uiso 1 1 calc R U . . .
C9 C 0.07436(15) 0.59560(12) 0.13448(11) 0.0222(2) Uani 1 1 d . . . . .
H9 H -0.033160 0.607482 0.125696 0.027 Uiso 1 1 calc R U . . .
C10 C 0.16442(14) 0.53363(10) 0.22179(10) 0.0178(2) Uani 1 1 d . . . . .
C11 C 0.11597(14) 0.47855(11) 0.31219(11) 0.0197(2) Uani 1 1 d . . . . .
H11A H 0.023415 0.415478 0.278867 0.024 Uiso 1 1 calc R U . . .
H11B H 0.088761 0.543468 0.360613 0.024 Uiso 1 1 calc R U . . .
C12 C 0.37239(19) 0.66666(13) -0.01050(12) 0.0276(3) Uani 1 1 d D . . . .
C13 C 0.22936(19) 0.14857(16) 0.03334(13) 0.0352(3) Uani 1 1 d . . . . .
H13A H 0.289387 0.162058 -0.018475 0.042 Uiso 1 1 calc R U . . .
H13B H 0.121988 0.175688 -0.000166 0.042 Uiso 1 1 calc R U . . .
C14 C 0.2152(3) 0.01375(19) 0.04773(18) 0.0653(8) Uani 1 1 d . . . . .
H14A H 0.157059 -0.034062 -0.025309 0.098 Uiso 1 1 calc R U . . .
H14B H 0.157478 0.000855 0.100161 0.098 Uiso 1 1 calc R U . . .
H14C H 0.321680 -0.013750 0.077769 0.098 Uiso 1 1 calc R U . . .
C15 C 0.57620(13) 0.16021(11) 0.34976(10) 0.0162(2) Uani 1 1 d . . . . .
C16 C 0.53676(14) 0.03229(10) 0.32221(10) 0.0159(2) Uani 1 1 d . . . . .
C17 C 0.39696(13) -0.01234(10) 0.34866(10) 0.0152(2) Uani 1 1 d . . . . .
C18 C 0.33287(13) 0.08201(10) 0.39698(10) 0.0146(2) Uani 1 1 d . . . . .
C19 C 0.19930(14) 0.06339(10) 0.42821(10) 0.0166(2) Uani 1 1 d . . . . .
H19 H 0.159054 0.129661 0.460957 0.020 Uiso 1 1 calc R U . . .
C20 C 0.12715(14) -0.05740(11) 0.40914(10) 0.0186(2) Uani 1 1 d . . . . .
H20 H 0.034902 -0.074511 0.428866 0.022 Uiso 1 1 calc R U . . .
C21 C 0.18820(15) -0.15356(11) 0.36154(11) 0.0198(2) Uani 1 1 d . . . . .
H21 H 0.136882 -0.235238 0.349602 0.024 Uiso 1 1 calc R U . . .
C22 C 0.32274(15) -0.13254(10) 0.33111(11) 0.0187(2) Uani 1 1 d . . . . .
H22 H 0.363344 -0.199003 0.298907 0.022 Uiso 1 1 calc R U . . .
C23 C 0.63105(15) -0.03547(11) 0.27571(11) 0.0199(2) Uani 1 1 d . . . . .
H23 H 0.607888 -0.122519 0.256193 0.024 Uiso 1 1 calc R U . . .
C24 C 0.76027(15) 0.02733(13) 0.25843(11) 0.0230(2) Uani 1 1 d . . . . .
H24 H 0.824599 -0.017898 0.225824 0.028 Uiso 1 1 calc R U . . .
C25 C 0.79758(15) 0.15465(13) 0.28771(12) 0.0239(3) Uani 1 1 d . . . . .
H25 H 0.886716 0.194560 0.275016 0.029 Uiso 1 1 calc R U . . .
C26 C 0.70585(14) 0.22413(12) 0.33534(11) 0.0205(2) Uani 1 1 d . . . . .
H26 H 0.730802 0.310806 0.356826 0.025 Uiso 1 1 calc R U . . .
F4 F 0.33790(9) 0.29476(7) 0.61525(7) 0.02222(16) Uani 1 1 d . . . . .
F5 F 0.19935(12) 0.30777(9) 0.73757(8) 0.0349(2) Uani 1 1 d . . . . .
F6 F 0.06975(9) 0.30097(8) 0.54951(7) 0.02786(18) Uani 1 1 d . . . . .
F7 F 0.23292(10) 0.47280(7) 0.64518(8) 0.02910(19) Uani 1 1 d . . . . .
B1 B 0.20867(17) 0.34419(13) 0.63791(13) 0.0199(3) 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'
B B 0.0013 0.0007 '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
C15 S1 C2 107.39(6) . . ?
C15 S1 C18 92.17(6) . . ?
C18 S1 C2 104.73(5) . . ?
C1 O1 C13 116.03(10) . . ?
O1 C1 C2 111.25(10) . . ?
O2 C1 O1 125.25(11) . . ?
O2 C1 C2 123.50(11) . . ?
C1 C2 S1 115.63(8) . . ?
C1 C2 C3 123.50(10) . . ?
C1 C2 C4 123.36(10) . . ?
C3 C2 S1 111.20(8) . . ?
C3 C2 C4 59.64(7) . . ?
C4 C2 S1 111.73(8) . . ?
C2 C3 H3 116.3(10) . . ?
C2 C3 C11 118.25(10) . . ?
C4 C3 C2 60.32(7) . . ?
C4 C3 H3 120.2(10) . . ?
C4 C3 C11 108.44(10) . . ?
C11 C3 H3 119.4(10) . . ?
C2 C4 H4 117.5(10) . . ?
C3 C4 C2 60.04(7) . . ?
C3 C4 H4 123.6(10) . . ?
C5 C4 C2 113.19(9) . . ?
C5 C4 C3 105.52(10) . . ?
C5 C4 H4 121.7(10) . . ?
C6 C5 C4 127.35(11) . . ?
C6 C5 C10 122.06(11) . . ?
C10 C5 C4 110.58(10) . . ?
C5 C6 H6 121.3 . . ?
C5 C6 C7 117.46(11) . . ?
C7 C6 H6 121.3 . . ?
C6 C7 C8 121.34(12) . . ?
C6 C7 C12 119.64(12) . . ?
C8 C7 C12 119.01(12) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 C7 120.47(12) . . ?
C9 C8 H8 119.8 . . ?
C8 C9 H9 120.6 . . ?
C8 C9 C10 118.89(12) . . ?
C10 C9 H9 120.6 . . ?
C5 C10 C11 111.48(11) . . ?
C9 C10 C5 119.77(11) . . ?
C9 C10 C11 128.74(11) . . ?
C3 C11 H11A 111.0 . . ?
C3 C11 H11B 111.0 . . ?
C10 C11 C3 103.76(10) . . ?
C10 C11 H11A 111.0 . . ?
C10 C11 H11B 111.0 . . ?
H11A C11 H11B 109.0 . . ?
F1A C12 C7 112.6(5) . . ?
F1B C12 F2B 112.8(11) . . ?
F1B C12 F3B 117.0(12) . . ?
F1B C12 C7 110.1(13) . . ?
F1C C12 C7 112.0(6) . . ?
F2A C12 F1A 107.1(5) . . ?
F2A C12 F3A 107.2(5) . . ?
F2A C12 C7 111.8(5) . . ?
F2B C12 C7 104.5(8) . . ?
F2C C12 F1C 106.6(6) . . ?
F2C C12 C7 112.4(5) . . ?
F3A C12 F1A 105.2(5) . . ?
F3A C12 C7 112.5(4) . . ?
F3B C12 F2B 107.5(10) . . ?
F3B C12 C7 103.9(12) . . ?
F3C C12 F1C 105.6(6) . . ?
F3C C12 F2C 105.8(6) . . ?
F3C C12 C7 113.9(6) . . ?
O1 C13 H13A 109.6 . . ?
O1 C13 H13B 109.6 . . ?
O1 C13 C14 110.16(14) . . ?
H13A C13 H13B 108.1 . . ?
C14 C13 H13A 109.6 . . ?
C14 C13 H13B 109.6 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 S1 110.91(8) . . ?
C26 C15 S1 124.93(10) . . ?
C26 C15 C16 123.97(11) . . ?
C15 C16 C17 112.97(10) . . ?
C23 C16 C15 118.53(11) . . ?
C23 C16 C17 128.50(11) . . ?
C18 C17 C16 113.01(10) . . ?
C22 C17 C16 128.73(10) . . ?
C22 C17 C18 118.25(10) . . ?
C17 C18 S1 110.78(8) . . ?
C19 C18 S1 125.26(9) . . ?
C19 C18 C17 123.94(10) . . ?
C18 C19 H19 121.7 . . ?
C18 C19 C20 116.56(10) . . ?
C20 C19 H19 121.7 . . ?
C19 C20 H20 119.5 . . ?
C19 C20 C21 120.96(11) . . ?
C21 C20 H20 119.5 . . ?
C20 C21 H21 119.3 . . ?
C22 C21 C20 121.40(11) . . ?
C22 C21 H21 119.3 . . ?
C17 C22 H22 120.6 . . ?
C21 C22 C17 118.89(11) . . ?
C21 C22 H22 120.6 . . ?
C16 C23 H23 120.8 . . ?
C16 C23 C24 118.46(12) . . ?
C24 C23 H23 120.8 . . ?
C23 C24 H24 119.1 . . ?
C25 C24 C23 121.74(12) . . ?
C25 C24 H24 119.1 . . ?
C24 C25 H25 119.6 . . ?
C26 C25 C24 120.80(11) . . ?
C26 C25 H25 119.6 . . ?
C15 C26 C25 116.48(12) . . ?
C15 C26 H26 121.8 . . ?
C25 C26 H26 121.8 . . ?
F5 B1 F4 109.76(11) . . ?
F5 B1 F6 110.03(11) . . ?
F5 B1 F7 110.80(11) . . ?
F6 B1 F4 108.63(11) . . ?
F6 B1 F7 109.68(11) . . ?
F7 B1 F4 107.88(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 C2 1.7952(12) . ?
S1 C15 1.7718(12) . ?
S1 C18 1.7755(12) . ?
F1A C12 1.342(6) . ?
F1B C12 1.261(13) . ?
F1C C12 1.348(7) . ?
F2A C12 1.328(7) . ?
F2B C12 1.373(12) . ?
F2C C12 1.336(8) . ?
F3A C12 1.333(7) . ?
F3B C12 1.330(13) . ?
F3C C12 1.330(8) . ?
O1 C1 1.3182(15) . ?
O1 C13 1.4702(17) . ?
O2 C1 1.1999(15) . ?
C1 C2 1.5071(16) . ?
C2 C3 1.5228(16) . ?
C2 C4 1.5271(15) . ?
C3 H3 0.974(13) . ?
C3 C4 1.5167(16) . ?
C3 C11 1.5294(17) . ?
C4 H4 0.982(13) . ?
C4 C5 1.4872(16) . ?
C5 C6 1.3868(16) . ?
C5 C10 1.3961(17) . ?
C6 H6 0.9500 . ?
C6 C7 1.3919(17) . ?
C7 C8 1.397(2) . ?
C7 C12 1.5005(19) . ?
C8 H8 0.9500 . ?
C8 C9 1.389(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.3937(18) . ?
C10 C11 1.5080(17) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.498(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.3988(16) . ?
C15 C26 1.3858(16) . ?
C16 C17 1.4625(16) . ?
C16 C23 1.3913(16) . ?
C17 C18 1.3990(15) . ?
C17 C22 1.3938(16) . ?
C18 C19 1.3857(16) . ?
C19 H19 0.9500 . ?
C19 C20 1.3916(16) . ?
C20 H20 0.9500 . ?
C20 C21 1.3927(17) . ?
C21 H21 0.9500 . ?
C21 C22 1.3913(17) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C23 C24 1.3938(17) . ?
C24 H24 0.9500 . ?
C24 C25 1.3927(19) . ?
C25 H25 0.9500 . ?
C25 C26 1.3920(18) . ?
C26 H26 0.9500 . ?
F4 B1 1.4078(15) . ?
F5 B1 1.3827(17) . ?
F6 B1 1.3904(17) . ?
F7 B1 1.3937(16) . ?
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 C2 C3 C4 103.48(9) . . . . ?
S1 C2 C3 C11 -160.37(8) . . . . ?
S1 C2 C4 C3 -102.57(9) . . . . ?
S1 C2 C4 C5 162.32(8) . . . . ?
S1 C15 C16 C17 3.09(13) . . . . ?
S1 C15 C16 C23 -176.42(9) . . . . ?
S1 C15 C26 C25 176.34(10) . . . . ?
S1 C18 C19 C20 -178.49(9) . . . . ?
O1 C1 C2 S1 -73.11(12) . . . . ?
O1 C1 C2 C3 143.90(11) . . . . ?
O1 C1 C2 C4 70.75(14) . . . . ?
O2 C1 C2 S1 106.87(12) . . . . ?
O2 C1 C2 C3 -36.12(17) . . . . ?
O2 C1 C2 C4 -109.27(14) . . . . ?
C1 O1 C13 C14 -82.21(19) . . . . ?
C1 C2 C3 C4 -112.12(12) . . . . ?
C1 C2 C3 C11 -15.97(16) . . . . ?
C1 C2 C4 C3 112.35(12) . . . . ?
C1 C2 C4 C5 17.23(15) . . . . ?
C2 S1 C15 C16 -109.84(9) . . . . ?
C2 S1 C15 C26 74.92(12) . . . . ?
C2 S1 C18 C17 111.95(9) . . . . ?
C2 S1 C18 C19 -69.47(12) . . . . ?
C2 C3 C4 C5 108.16(10) . . . . ?
C2 C3 C11 C10 -60.93(13) . . . . ?
C2 C4 C5 C6 -113.41(13) . . . . ?
C2 C4 C5 C10 66.04(13) . . . . ?
C3 C2 C4 C5 -95.11(11) . . . . ?
C3 C4 C5 C6 -176.99(11) . . . . ?
C3 C4 C5 C10 2.45(12) . . . . ?
C4 C2 C3 C11 96.14(11) . . . . ?
C4 C3 C11 C10 4.65(12) . . . . ?
C4 C5 C6 C7 179.64(11) . . . . ?
C4 C5 C10 C9 179.55(10) . . . . ?
C4 C5 C10 C11 0.54(13) . . . . ?
C5 C6 C7 C8 0.63(18) . . . . ?
C5 C6 C7 C12 -177.93(11) . . . . ?
C5 C10 C11 C3 -3.24(13) . . . . ?
C6 C5 C10 C9 -0.97(18) . . . . ?
C6 C5 C10 C11 -179.99(11) . . . . ?
C6 C7 C8 C9 -0.81(19) . . . . ?
C6 C7 C12 F1A 6.0(5) . . . . ?
C6 C7 C12 F1B 57.4(12) . . . . ?
C6 C7 C12 F1C 115.3(5) . . . . ?
C6 C7 C12 F2A 126.6(4) . . . . ?
C6 C7 C12 F2B 178.8(10) . . . . ?
C6 C7 C12 F2C -124.7(5) . . . . ?
C6 C7 C12 F3A -112.7(5) . . . . ?
C6 C7 C12 F3B -68.6(11) . . . . ?
C6 C7 C12 F3C -4.5(5) . . . . ?
C7 C8 C9 C10 0.09(19) . . . . ?
C8 C7 C12 F1A -172.6(5) . . . . ?
C8 C7 C12 F1B -121.2(12) . . . . ?
C8 C7 C12 F1C -63.3(5) . . . . ?
C8 C7 C12 F2A -52.0(4) . . . . ?
C8 C7 C12 F2B 0.2(10) . . . . ?
C8 C7 C12 F2C 56.7(5) . . . . ?
C8 C7 C12 F3A 68.7(5) . . . . ?
C8 C7 C12 F3B 112.8(11) . . . . ?
C8 C7 C12 F3C 177.0(5) . . . . ?
C8 C9 C10 C5 0.78(18) . . . . ?
C8 C9 C10 C11 179.60(12) . . . . ?
C9 C10 C11 C3 177.85(12) . . . . ?
C10 C5 C6 C7 0.26(17) . . . . ?
C11 C3 C4 C2 -112.60(11) . . . . ?
C11 C3 C4 C5 -4.44(12) . . . . ?
C12 C7 C8 C9 177.75(12) . . . . ?
C13 O1 C1 O2 -3.4(2) . . . . ?
C13 O1 C1 C2 176.60(12) . . . . ?
C15 S1 C2 C1 57.89(9) . . . . ?
C15 S1 C2 C3 -154.68(8) . . . . ?
C15 S1 C2 C4 -90.08(9) . . . . ?
C15 S1 C18 C17 3.34(9) . . . . ?
C15 S1 C18 C19 -178.08(11) . . . . ?
C15 C16 C17 C18 -0.59(15) . . . . ?
C15 C16 C17 C22 178.80(12) . . . . ?
C15 C16 C23 C24 -0.18(18) . . . . ?
C16 C15 C26 C25 1.70(19) . . . . ?
C16 C17 C18 S1 -2.19(13) . . . . ?
C16 C17 C18 C19 179.21(11) . . . . ?
C16 C17 C22 C21 -178.98(12) . . . . ?
C16 C23 C24 C25 0.8(2) . . . . ?
C17 C16 C23 C24 -179.60(12) . . . . ?
C17 C18 C19 C20 -0.10(18) . . . . ?
C18 S1 C2 C1 -39.19(10) . . . . ?
C18 S1 C2 C3 108.23(8) . . . . ?
C18 S1 C2 C4 172.83(8) . . . . ?
C18 S1 C15 C16 -3.67(9) . . . . ?
C18 S1 C15 C26 -178.92(11) . . . . ?
C18 C17 C22 C21 0.38(18) . . . . ?
C18 C19 C20 C21 0.31(18) . . . . ?
C19 C20 C21 C22 -0.2(2) . . . . ?
C20 C21 C22 C17 -0.18(19) . . . . ?
C22 C17 C18 S1 178.35(9) . . . . ?
C22 C17 C18 C19 -0.25(18) . . . . ?
C23 C16 C17 C18 178.86(12) . . . . ?
C23 C16 C17 C22 -1.7(2) . . . . ?
C23 C24 C25 C26 -0.2(2) . . . . ?
C24 C25 C26 C15 -1.01(19) . . . . ?
C26 C15 C16 C17 178.39(11) . . . . ?
C26 C15 C16 C23 -1.12(19) . . . . ?
