#------------------------------------------------------------------------------
#$Date: 2024-08-05 20:21:00 +0300 (Mon, 05 Aug 2024) $
#$Revision: 293680 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/31/7133111.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_7133111
loop_
_publ_author_name
'Shimajiri, Takuya'
'Tsue, Taiga'
'Koakutsu, Shumpei'
'Ishigaki, Yusuke'
'Suzuki, Takanori'
_publ_section_title
;
 Crystallographic and spectroscopic studies on persistent triarylpropargyl
 cations.
;
_journal_issue                   56
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              7152
_journal_page_last               7155
_journal_paper_doi               10.1039/d4cc01786b
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C24 H19 O, C F3 O3 S'
_chemical_formula_sum            'C25 H19 F3 O4 S'
_chemical_formula_weight         472.46
_chemical_name_systematic        ts240117-kakt1-150K_autored
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-01-24
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-04-06 deposited with the CCDC.	2024-05-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.989(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.3296(2)
_cell_length_b                   14.8403(4)
_cell_length_c                   19.7980(6)
_cell_measurement_reflns_used    13165
_cell_measurement_temperature    150
_cell_measurement_theta_max      76.7190
_cell_measurement_theta_min      2.1950
_cell_volume                     2120.85(11)
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      150
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -78.00  31.00   0.50    1.45    --  -42.91  90.00  54.00  218
  2  ω    -30.00  78.00   0.50    1.45    --   42.91 -90.00 -59.00  216
  3  ω   -177.00 -79.00   0.50    3.45    -- -106.00 -90.00 -59.00  196
  4  ω   -105.00 -32.00   0.50    3.45    -- -106.00  90.00  54.00  146
  5  ω     39.00 105.00   0.50    3.45    --  112.36 -90.00 -59.00  132
  6  ω    -26.00  38.00   0.50    1.45    --  -42.91  19.00  60.00  128
  7  ω    -43.00  34.00   0.50    1.45    --  -42.91  38.00   0.00  154
  8  ω     73.00 118.00   0.50    1.45    --   42.91 125.00   0.00   90
  9  ω     73.00 118.00   0.50    1.45    --   42.91 125.00 -90.00   90
 10  ω    -30.00  65.00   0.50    1.45    --   42.91 -57.00 120.00  190
 11  ω     73.00 118.00   0.50    1.45    --   42.91 125.00 150.00   90
 12  ω     73.00 118.00   0.50    1.45    --   42.91 125.00-180.00   90
 13  ω    -37.00  26.00   0.50    1.45    --   42.91 -19.00-150.00  126
 14  ω   -177.00 -84.00   0.50    3.45    -- -106.00 -45.00-180.00  186
 15  ω   -177.00 -77.00   0.50    3.45    -- -106.00 -77.00 -90.00  200
 16  ω   -177.00 -84.00   0.50    3.45    -- -106.00 -45.00-150.00  186
 17  ω    -71.00 -32.00   0.50    3.45    -- -106.00  61.00   0.00   78
 18  ω   -112.00 -32.00   0.50    3.45    -- -106.00 125.00-150.00  160
 19  ω   -112.00 -32.00   0.50    3.45    -- -106.00 125.00 -30.00  160
 20  ω   -105.00 -32.00   0.50    3.45    -- -106.00  77.00-120.00  146
 21  ω   -112.00 -32.00   0.50    3.45    -- -106.00 125.00  90.00  160
 22  ω   -177.00 -84.00   0.50    3.45    -- -106.00 -45.00 -60.00  186
 23  ω   -105.00 -32.00   0.50    3.45    -- -106.00  77.00 -30.00  146
 24  ω     90.00 178.00   0.50    3.45    --  112.36  61.00   0.00  176
 25  ω     89.00 178.00   0.50    3.45    --  112.36  30.00  30.00  178
 26  ω     90.00 178.00   0.50    3.45    --  112.36  45.00 120.00  176
 27  ω     39.00 105.00   0.50    3.45    --  112.36 -95.00  60.00  132
 28  ω     39.00  71.00   0.50    3.45    --  112.36 -61.00   0.00   64
 29  ω     39.00  71.00   0.50    3.45    --  112.36 -61.00 120.00   64
 30  ω     39.00  71.00   0.50    3.45    --  112.36 -61.00 150.00   64
 31  ω     90.00 178.00   0.50    3.45    --  112.36  61.00 150.00  176
 32  ω     39.00  71.00   0.50    3.45    --  112.36 -61.00  60.00   64
 33  ω     39.00  71.00   0.50    3.45    --  112.36 -61.00  90.00   64
 34  ω     79.00 178.00   0.50    3.45    --  112.36  90.00  54.00  198
 35  ω   -116.00 -14.00   0.50    1.45    --  -42.91 -77.00-120.00  204
 36  ω   -116.00 -14.00   0.50    1.45    --  -42.91 -77.00 -30.00  204
 37  ω   -116.00 -14.00   0.50    1.45    --  -42.91 -77.00   0.00  204
 38  ω   -116.00 -20.00   0.50    1.45    --  -42.91 -57.00 150.00  192
 39  ω   -116.00 -20.00   0.50    1.45    --  -42.91 -57.00  30.00  192
 40  ω   -116.00 -14.00   0.50    1.45    --  -42.91 -77.00 120.00  204
 41  ω     21.00 120.00   0.50    1.45    --   42.91  38.00 -90.00  198
 42  ω     14.00 117.00   0.50    1.45    --   42.91  77.00 -90.00  206
 43  ω     14.00 117.00   0.50    1.45    --   42.91  77.00 120.00  206
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0841334000
_diffrn_orient_matrix_UB_12      0.0944772000
_diffrn_orient_matrix_UB_13      -0.0044953000
_diffrn_orient_matrix_UB_21      0.0811126000
_diffrn_orient_matrix_UB_22      -0.0037756000
_diffrn_orient_matrix_UB_23      0.0771274000
_diffrn_orient_matrix_UB_31      0.1785756000
_diffrn_orient_matrix_UB_32      -0.0428021000
_diffrn_orient_matrix_UB_33      -0.0165850000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0482
_diffrn_reflns_av_unetI/netI     0.0311
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            16796
_diffrn_reflns_point_group_measured_fraction_full 0.907
_diffrn_reflns_point_group_measured_fraction_max 0.869
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.271
_diffrn_reflns_theta_min         4.536
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.875
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.493
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'light red'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_description       plate
_exptl_crystal_F_000             976
_exptl_crystal_recrystallization_method
'obtained by recrystallization from MeCN/Et2O'
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.611
_refine_diff_density_min         -0.640
_refine_diff_density_rms         0.069
_refine_ls_abs_structure_details
;
 Flack x determined using 1590 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.36(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         3924
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0635
_refine_ls_R_factor_gt           0.0624
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1259P)²+2.1837P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1716
_refine_ls_wR_factor_ref         0.1729
_reflns_Friedel_coverage         0.780
_reflns_Friedel_fraction_full    0.815
_reflns_Friedel_fraction_max     0.763
_reflns_number_gt                3805
_reflns_number_total             3924
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc01786b2.cif
_cod_data_source_block           ts240117-kakt1-150k_autored
_cod_depositor_comments
'Adding full bibliography for 7133110--7133114.cif.'
_cod_database_code               7133111
_shelx_shelxl_version_number     2017/1
_chemical_oxdiff_formula         'C25 H19 F3 O4 S'
_chemical_oxdiff_usercomment     150K
_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_max   0.946
_shelx_estimated_absorpt_t_min   0.651
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Free rotating group:
 S2(O3,O4,O5,C6,F7,F8,F9)
2.b Aromatic/amide H refined with riding coordinates:
 C00C(H00C), C00E(H00E), C00J(H00J), C00M(H00M), C00N(H00N), C00P(H00P),
 C00R(H00R), C00S(H00S), C00U(H00U), C00W(H00W)
2.c Idealised Me refined as rotating group:
 C00Q(H00A,H00B,H00D), C00T(H00F,H00G,H00H), C00V(H00I,H00K,H00L)
;
_olex2_submission_original_sample_id ts240117-kakt1-150K_autored
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.047
_oxdiff_exptl_absorpt_empirical_full_min 0.604
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, 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
O002 O 0.7926(5) 0.78022(19) 0.56218(19) 0.0268(6) Uani 1 1 d . . . . .
C009 C 0.7821(6) 0.6401(3) 0.6239(2) 0.0228(9) Uani 1 1 d . . . . .
C00A C 0.7700(6) 0.7350(3) 0.6200(2) 0.0236(9) Uani 1 1 d . . . . .
C00B C 0.8037(7) 0.3192(3) 0.5643(3) 0.0224(8) Uani 1 1 d . . . . .
C00C C 0.7693(6) 0.1793(3) 0.6227(2) 0.0259(9) Uani 1 1 d . . . . .
H00C H 0.743848 0.147216 0.661515 0.031 Uiso 1 1 calc R U . . .
C00D C 0.7686(6) 0.2732(3) 0.6232(2) 0.0231(9) Uani 1 1 d . . . . .
C00E C 0.7603(7) 0.5982(3) 0.6862(2) 0.0274(9) Uani 1 1 d . . . . .
H00E H 0.768427 0.534532 0.690425 0.033 Uiso 1 1 calc R U . . .
C00F C 0.8119(6) 0.5910(3) 0.5652(3) 0.0224(8) Uani 1 1 d . . . . .
C00G C 0.8071(7) 0.1314(3) 0.5653(3) 0.0272(8) Uani 1 1 d . . . . .
C00H C 0.8130(7) 0.4965(3) 0.5651(2) 0.0240(8) Uani 1 1 d . . . . .
C00I C 0.8361(6) 0.2718(3) 0.5057(2) 0.0235(9) Uani 1 1 d . . . . .
C00J C 0.7331(6) 0.7873(3) 0.6745(2) 0.0281(10) Uani 1 1 d . . . . .
H00J H 0.722293 0.850920 0.670601 0.034 Uiso 1 1 calc R U . . .
C00K C 0.8411(6) 0.6404(3) 0.5060(2) 0.0224(9) Uani 1 1 d . . . . .
C00L C 0.8076(7) 0.4151(3) 0.5647(2) 0.0225(8) Uani 1 1 d . . . . .
C00M C 0.8369(6) 0.1785(3) 0.5083(2) 0.0255(9) Uani 1 1 d . . . . .
H00M H 0.858902 0.145718 0.469220 0.031 Uiso 1 1 calc R U . . .
C00N C 0.8786(7) 0.5987(3) 0.4453(2) 0.0276(10) Uani 1 1 d . . . . .
H00N H 0.888785 0.534983 0.443297 0.033 Uiso 1 1 calc R U . . .
C00O C 0.8279(6) 0.7353(3) 0.5068(2) 0.0242(9) Uani 1 1 d . . . . .
C00P C 0.8816(7) 0.7443(4) 0.3916(3) 0.0324(10) Uani 1 1 d . . . . .
H00P H 0.892993 0.778912 0.352229 0.039 Uiso 1 1 calc R U . . .
C00Q C 0.8660(7) 0.3210(3) 0.4423(2) 0.0312(10) Uani 1 1 d . . . . .
H00A H 0.751326 0.351749 0.421799 0.047 Uiso 1 1 calc R U . . .
H00B H 0.901126 0.277943 0.409278 0.047 Uiso 1 1 calc R U . . .
H00D H 0.965052 0.365547 0.454355 0.047 Uiso 1 1 calc R U . . .
C00R C 0.7274(7) 0.6495(4) 0.7404(2) 0.0325(11) Uani 1 1 d . . . . .
H00R H 0.714454 0.621278 0.782380 0.039 Uiso 1 1 calc R U . . .
C00S C 0.9002(7) 0.6498(4) 0.3897(2) 0.0306(10) Uani 1 1 d . . . . .
H00S H 0.927828 0.621482 0.349647 0.037 Uiso 1 1 calc R U . . .
C00T C 0.7302(7) 0.3236(3) 0.6852(2) 0.0304(10) Uani 1 1 d . . . . .
H00F H 0.835876 0.362478 0.702782 0.046 Uiso 1 1 calc R U . . .
H00G H 0.710870 0.280496 0.720835 0.046 Uiso 1 1 calc R U . . .
H00H H 0.618806 0.360595 0.672469 0.046 Uiso 1 1 calc R U . . .
C00U C 0.8471(7) 0.7869(3) 0.4497(3) 0.0295(10) Uani 1 1 d . . . . .
H00U H 0.836508 0.850631 0.450872 0.035 Uiso 1 1 calc R U . . .
C00V C 0.8087(8) 0.0295(3) 0.5666(4) 0.0368(11) Uani 1 1 d . . . . .
H00I H 0.929882 0.008210 0.589953 0.055 Uiso 1 1 calc R U . . .
H00K H 0.784965 0.006417 0.519488 0.055 Uiso 1 1 calc R U . . .
H00L H 0.712129 0.007738 0.591150 0.055 Uiso 1 1 calc R U . . .
C00W C 0.7126(7) 0.7438(3) 0.7342(3) 0.0318(10) Uani 1 1 d . . . . .
H00W H 0.687926 0.778239 0.772091 0.038 Uiso 1 1 calc R U . . .
S2 S 0.19806(17) 0.47769(6) 0.30580(8) 0.0284(3) Uani 1 1 d G . . A -1
O3 O 0.2365(3) 0.39149(7) 0.27734(11) 0.0449(10) Uani 1 1 d G . . A -1
O4 O 0.0974(2) 0.54100(10) 0.25777(10) 0.0453(10) Uani 1 1 d G . . A -1
O5 O 0.1432(3) 0.47450(13) 0.37243(9) 0.0499(12) Uani 1 1 d G . . A -1
C6 C 0.43097(19) 0.52954(9) 0.32541(11) 0.0392(12) Uani 1 1 d G . . A -1
F7 F 0.4255(3) 0.61172(10) 0.35286(13) 0.0517(9) Uani 1 1 d G . . A -1
F8 F 0.5479(2) 0.48014(14) 0.37007(14) 0.0661(13) Uani 1 1 d G . . A -1
F9 F 0.5076(3) 0.53866(15) 0.26918(14) 0.0619(11) Uani 1 1 d G . . 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 0.0181 0.0091 '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 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 10 1 0.0727
-2 9 2 0.0769
-1 -10 1 0.0530
0 -1 -13 0.0078
0 1 13 0.0217
1 0 12 0.0286
0 0 -12 0.0116
5 -3 -3 0.0705
3 4 7 0.0802
3 -6 -8 0.0646
-1 -6 -9 0.0462
2 9 -3 0.0855
0 10 -1 0.0699
-4 4 5 0.1388
-2 -9 3 0.0798
1 5 -11 0.0478
0 7 -9 0.0466
-1 7 -7 0.0595
0 -7 9 0.0522
0 1 -13 0.0116
0 -1 13 0.0250
0 -6 -10 0.0349
0 0 -13 0.0078
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
C00O O002 C00A 120.7(3) . . ?
C00A C009 C00E 118.1(4) . . ?
C00A C009 C00F 118.9(4) . . ?
C00E C009 C00F 123.0(4) . . ?
O002 C00A C009 121.5(4) . . ?
O002 C00A C00J 116.5(4) . . ?
C00J C00A C009 122.1(4) . . ?
C00D C00B C00L 118.9(4) . . ?
C00I C00B C00D 121.3(4) . . ?
C00I C00B C00L 119.8(4) . . ?
C00D C00C H00C 119.6 . . ?
C00D C00C C00G 120.8(4) . . ?
C00G C00C H00C 119.6 . . ?
C00B C00D C00T 121.4(4) . . ?
C00C C00D C00B 118.4(4) . . ?
C00C C00D C00T 120.3(4) . . ?
C009 C00E H00E 120.0 . . ?
C00R C00E C009 120.0(4) . . ?
C00R C00E H00E 120.0 . . ?
C009 C00F C00K 118.3(4) . . ?
C00H C00F C009 121.0(4) . . ?
C00H C00F C00K 120.7(4) . . ?
C00C C00G C00V 119.5(5) . . ?
C00M C00G C00C 119.2(4) . . ?
C00M C00G C00V 121.2(5) . . ?
C00L C00H C00F 177.8(5) . . ?
C00B C00I C00Q 121.0(4) . . ?
C00M C00I C00B 117.9(4) . . ?
C00M C00I C00Q 121.1(4) . . ?
C00A C00J H00J 121.0 . . ?
C00W C00J C00A 118.0(4) . . ?
C00W C00J H00J 121.0 . . ?
C00N C00K C00F 123.3(4) . . ?
C00O C00K C00F 118.8(4) . . ?
C00O C00K C00N 117.9(4) . . ?
C00H C00L C00B 179.3(5) . . ?
C00G C00M C00I 122.4(4) . . ?
C00G C00M H00M 118.8 . . ?
C00I C00M H00M 118.8 . . ?
C00K C00N H00N 119.8 . . ?
C00S C00N C00K 120.3(5) . . ?
C00S C00N H00N 119.8 . . ?
O002 C00O C00K 121.7(4) . . ?
O002 C00O C00U 116.8(4) . . ?
C00U C00O C00K 121.5(4) . . ?
C00S C00P H00P 119.6 . . ?
C00U C00P H00P 119.6 . . ?
C00U C00P C00S 120.9(4) . . ?
C00I C00Q H00A 109.5 . . ?
C00I C00Q H00B 109.5 . . ?
C00I C00Q H00D 109.5 . . ?
H00A C00Q H00B 109.5 . . ?
H00A C00Q H00D 109.5 . . ?
H00B C00Q H00D 109.5 . . ?
C00E C00R H00R 119.8 . . ?
C00E C00R C00W 120.4(5) . . ?
C00W C00R H00R 119.8 . . ?
C00N C00S C00P 120.3(5) . . ?
C00N C00S H00S 119.9 . . ?
C00P C00S H00S 119.9 . . ?
C00D C00T H00F 109.5 . . ?
C00D C00T H00G 109.5 . . ?
C00D C00T H00H 109.5 . . ?
H00F C00T H00G 109.5 . . ?
H00F C00T H00H 109.5 . . ?
H00G C00T H00H 109.5 . . ?
C00O C00U H00U 120.5 . . ?
C00P C00U C00O 119.1(5) . . ?
C00P C00U H00U 120.5 . . ?
C00G C00V H00I 109.5 . . ?
C00G C00V H00K 109.5 . . ?
C00G C00V H00L 109.5 . . ?
H00I C00V H00K 109.5 . . ?
H00I C00V H00L 109.5 . . ?
H00K C00V H00L 109.5 . . ?
C00J C00W C00R 121.5(5) . . ?
C00J C00W H00W 119.3 . . ?
C00R C00W H00W 119.3 . . ?
O3 S2 C6 102.4 . . ?
O4 S2 O3 115.5 . . ?
O4 S2 O5 115.5 . . ?
O4 S2 C6 102.4 . . ?
O5 S2 O3 115.5 . . ?
O5 S2 C6 102.4 . . ?
F7 C6 S2 111.9 . . ?
F8 C6 S2 111.9 . . ?
F8 C6 F7 107.0 . . ?
F9 C6 S2 111.9 . . ?
F9 C6 F7 107.0 . . ?
F9 C6 F8 107.0 . . ?
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
O002 C00A 1.361(6) . ?
O002 C00O 1.347(6) . ?
C009 C00A 1.413(6) . ?
C009 C00E 1.414(6) . ?
C009 C00F 1.421(6) . ?
C00A C00J 1.393(6) . ?
C00B C00D 1.413(6) . ?
C00B C00I 1.412(6) . ?
C00B C00L 1.424(5) . ?
C00C H00C 0.9500 . ?
C00C C00D 1.394(6) . ?
C00C C00G 1.408(7) . ?
C00D C00T 1.505(6) . ?
C00E H00E 0.9500 . ?
C00E C00R 1.372(7) . ?
C00F C00H 1.403(6) . ?
C00F C00K 1.430(6) . ?
C00G C00M 1.377(7) . ?
C00G C00V 1.514(6) . ?
C00H C00L 1.209(6) . ?
C00I C00M 1.386(6) . ?
C00I C00Q 1.501(6) . ?
C00J H00J 0.9500 . ?
C00J C00W 1.378(7) . ?
C00K C00N 1.420(6) . ?
C00K C00O 1.412(6) . ?
C00M H00M 0.9500 . ?
C00N H00N 0.9500 . ?
C00N C00S 1.368(7) . ?
C00O C00U 1.392(6) . ?
C00P H00P 0.9500 . ?
C00P C00S 1.410(7) . ?
C00P C00U 1.373(7) . ?
C00Q H00A 0.9800 . ?
C00Q H00B 0.9800 . ?
C00Q H00D 0.9800 . ?
C00R H00R 0.9500 . ?
C00R C00W 1.406(7) . ?
C00S H00S 0.9500 . ?
C00T H00F 0.9800 . ?
C00T H00G 0.9800 . ?
C00T H00H 0.9800 . ?
C00U H00U 0.9500 . ?
C00V H00I 0.9800 . ?
C00V H00K 0.9800 . ?
C00V H00L 0.9800 . ?
C00W H00W 0.9500 . ?
S2 O3 1.4452 . ?
S2 O4 1.4449 . ?
S2 O5 1.4450 . ?
S2 C6 1.8513 . ?
C6 F7 1.3386 . ?
C6 F8 1.3384 . ?
C6 F9 1.3381 . ?
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
O002 C00A C00J C00W -178.9(4) . . . . ?
O002 C00O C00U C00P -179.4(4) . . . . ?
C009 C00A C00J C00W 1.6(7) . . . . ?
C009 C00E C00R C00W 0.9(8) . . . . ?
C009 C00F C00K C00N 177.7(4) . . . . ?
C009 C00F C00K C00O -3.9(6) . . . . ?
C00A O002 C00O C00K 0.6(7) . . . . ?
C00A O002 C00O C00U 179.4(4) . . . . ?
C00A C009 C00E C00R 0.3(7) . . . . ?
C00A C009 C00F C00H -175.9(4) . . . . ?
C00A C009 C00F C00K 4.3(6) . . . . ?
C00A C00J C00W C00R -0.3(7) . . . . ?
C00B C00I C00M C00G 0.2(7) . . . . ?
C00C C00G C00M C00I 1.8(8) . . . . ?
C00D C00B C00I C00M -1.5(7) . . . . ?
C00D C00B C00I C00Q 177.6(4) . . . . ?
C00D C00C C00G C00M -2.4(7) . . . . ?
C00D C00C C00G C00V 179.4(4) . . . . ?
C00E C009 C00A O002 178.9(4) . . . . ?
C00E C009 C00A C00J -1.6(6) . . . . ?
C00E C009 C00F C00H 2.8(7) . . . . ?
C00E C009 C00F C00K -177.0(4) . . . . ?
C00E C00R C00W C00J -0.9(8) . . . . ?
C00F C009 C00A O002 -2.3(6) . . . . ?
C00F C009 C00A C00J 177.2(4) . . . . ?
C00F C009 C00E C00R -178.4(4) . . . . ?
C00F C00K C00N C00S 178.2(4) . . . . ?
C00F C00K C00O O002 1.4(6) . . . . ?
C00F C00K C00O C00U -177.2(4) . . . . ?
C00G C00C C00D C00B 1.1(7) . . . . ?
C00G C00C C00D C00T -179.3(4) . . . . ?
C00H C00F C00K C00N -2.2(7) . . . . ?
C00H C00F C00K C00O 176.3(4) . . . . ?
C00I C00B C00D C00C 0.9(7) . . . . ?
C00I C00B C00D C00T -178.7(4) . . . . ?
C00K C00N C00S C00P -1.3(7) . . . . ?
C00K C00O C00U C00P -0.7(7) . . . . ?
C00L C00B C00D C00C -178.6(4) . . . . ?
C00L C00B C00D C00T 1.8(7) . . . . ?
C00L C00B C00I C00M 178.0(4) . . . . ?
C00L C00B C00I C00Q -2.9(7) . . . . ?
C00N C00K C00O O002 180.0(4) . . . . ?
C00N C00K C00O C00U 1.3(7) . . . . ?
C00O O002 C00A C009 -0.2(6) . . . . ?
C00O O002 C00A C00J -179.7(4) . . . . ?
C00O C00K C00N C00S -0.3(7) . . . . ?
C00Q C00I C00M C00G -179.0(4) . . . . ?
C00S C00P C00U C00O -0.9(7) . . . . ?
C00U C00P C00S C00N 2.0(8) . . . . ?
C00V C00G C00M C00I 180.0(5) . . . . ?
O3 S2 C6 F7 -180.0 . . . . ?
O3 S2 C6 F8 -60.0 . . . . ?
O3 S2 C6 F9 60.0 . . . . ?
O4 S2 C6 F7 60.0 . . . . ?
O4 S2 C6 F8 180.0 . . . . ?
O4 S2 C6 F9 -60.0 . . . . ?
O5 S2 C6 F7 -60.0 . . . . ?
O5 S2 C6 F8 60.0 . . . . ?
O5 S2 C6 F9 180.0 . . . . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.7470 9.5013 0.9672 0.8305 -0.0219 -0.5561
-2.0337 8.6439 2.3342 0.6351 -0.0176 -0.7719
-0.7633 -9.5049 0.6548 -0.9652 0.0245 0.2597
-0.0541 -0.7827 -12.5936 -0.0219 -0.9727 0.2327
-0.0372 0.8590 12.6253 0.0213 0.9675 -0.2528
0.8274 0.0775 12.0819 0.0226 0.9987 -0.0559
-0.4026 -0.4656 -12.4119 -0.0221 -0.9882 0.1539
4.5690 -2.6635 -2.5505 0.1442 0.1840 0.9722
2.9740 3.9121 7.0485 0.5881 0.7701 0.2467
2.9899 -5.7002 -7.7730 -0.2521 -0.3355 0.9068
-1.3188 -5.5865 -9.0761 -0.5980 -0.7859 0.1541
1.8405 8.7080 -3.1763 0.9918 -0.1286 0.0086
0.1045 9.5938 -1.1723 0.9205 -0.1182 -0.3725
-4.1163 4.4033 4.5007 0.0495 -0.0034 -0.9982
-1.9399 -8.6092 3.2857 -0.9913 0.1286 -0.0324
1.0322 5.4162 -10.5902 0.6462 -0.7535 0.1281
-0.3382 6.6506 -8.9686 0.6402 -0.7443 -0.1963
-1.4060 7.1286 -7.0047 0.5867 -0.6812 -0.4400
0.2440 -6.5880 9.1118 -0.6428 0.7474 0.1744
0.0930 1.2568 -12.5955 0.1832 -0.9687 0.1717
-0.0397 -1.3100 12.5634 -0.1836 0.9707 -0.1594
0.3683 -6.3484 -9.6365 -0.5255 -0.6894 0.4973
0.1483 0.1216 -12.7293 0.0812 -0.9702 0.2324
