#------------------------------------------------------------------------------
#$Date: 2024-08-05 20:21:00 +0300 (Mon, 05 Aug 2024) $
#$Revision: 293680 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/31/7133113.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_7133113
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         'C2 F6 N O4 S2, C24 H19 O'
_chemical_formula_sum            'C26 H19 F6 N O5 S2'
_chemical_formula_weight         603.54
_chemical_name_systematic        ts240209-tsue2-150Kre_auto
_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             2024-02-10
_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                115.433(2)
_cell_angle_beta                 102.323(2)
_cell_angle_gamma                95.020(2)
_cell_formula_units_Z            2
_cell_length_a                   7.78770(10)
_cell_length_b                   13.5269(3)
_cell_length_c                   14.2246(3)
_cell_measurement_reflns_used    17451
_cell_measurement_temperature    150
_cell_measurement_theta_max      77.2440
_cell_measurement_theta_min      3.6030
_cell_volume                     1294.53(5)
_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 1.000
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     14.00 117.00   0.50    0.10    --   42.91  77.00 120.00  206
  2  ω     14.00 117.00   0.50    0.10    --   42.91  77.00  30.00  206
  3  ω     21.00 117.00   0.50    0.10    --   42.91  57.00  30.00  192
  4  ω     14.00 117.00   0.50    0.10    --   42.91  77.00 -60.00  206
  5  ω     14.00 117.00   0.50    0.10    --   42.91  77.00-180.00  206
  6  ω     14.00 117.00   0.50    0.10    --   42.91  77.00-150.00  206
  7  ω     20.00 121.00   0.50    0.10    --   42.91  33.00 -46.00  202
  8  ω     21.00 117.00   0.50    0.10    --   42.91  57.00 -60.00  192
  9  ω     21.00 117.00   0.50    0.10    --   42.91  57.00 120.00  192
 10  ω    -30.00  65.00   0.50    0.10    --   42.91 -57.00 120.00  190
 11  ω    -35.00  38.00   0.50    0.10    --   42.91 -33.00 155.00  146
 12  ω    -37.00  26.00   0.50    0.10    --   42.91 -19.00   0.00  126
 13  ω    -34.00  30.00   0.50    0.10    --   42.91 -38.00-180.00  128
 14  ω     13.00  97.00   0.50    0.10    --   42.91-125.00  60.00  168
 15  ω     39.00 105.00   0.50    0.42    --  112.36 -95.00  90.00  132
 16  ω     39.00 111.00   0.50    0.42    --  112.36-125.00  30.00  144
 17  ω     39.00 105.00   0.50    0.42    --  112.36 -95.00 -30.00  132
 18  ω     39.00 105.00   0.50    0.42    --  112.36 -95.00-120.00  132
 19  ω     39.00 105.00   0.50    0.42    --  112.36 -77.00-120.00  132
 20  ω     39.00  71.00   0.50    0.42    --  112.36 -61.00-150.00   64
 21  ω     39.00  71.00   0.50    0.42    --  112.36 -61.00-180.00   64
 22  ω     39.00  71.00   0.50    0.42    --  112.36 -61.00 -60.00   64
 23  ω     39.00  71.00   0.50    0.42    --  112.36 -61.00 -30.00   64
 24  ω     90.00 178.00   0.50    0.42    --  112.36  33.00 -46.00  176
 25  ω     90.00 178.00   0.50    0.42    --  112.36  61.00  90.00  176
 26  ω     73.00 118.00   0.50    0.10    --   42.91 125.00   0.00   90
 27  ω    -38.00  35.00   0.50    0.10    --  -42.91  33.00 -46.00  146
 28  ω    -71.00 -32.00   0.50    0.42    -- -106.00  61.00-180.00   78
 29  ω   -105.00 -32.00   0.50    0.42    -- -106.00  77.00 120.00  146
 30  ω   -126.00 -32.00   0.50    0.42    -- -106.00 144.00  10.80  188
 31  ω   -112.00 -32.00   0.50    0.42    -- -106.00 125.00 120.00  160
 32  ω   -112.00 -32.00   0.50    0.42    -- -106.00 125.00  90.00  160
 33  ω   -112.00 -32.00   0.50    0.42    -- -106.00 125.00  30.00  160
 34  ω   -112.00 -32.00   0.50    0.42    -- -106.00 125.00   0.00  160
 35  ω   -107.00 -31.00   0.50    0.42    -- -106.00 103.00  -9.22  152
 36  ω   -112.00 -32.00   0.50    0.42    -- -106.00 125.00-180.00  160
 37  ω   -177.00 -82.00   0.50    0.42    -- -106.00 -30.00-120.00  190
 38  ω   -177.00 -83.00   0.50    0.42    -- -106.00 -49.00 -83.67  188
 39  ω   -121.00 -20.00   0.50    0.10    --  -42.91 -33.00 155.00  202
 40  ω   -177.00 -83.00   0.50    0.42    -- -106.00 -33.00 155.00  188
 41  ω   -177.00 -83.00   0.50    0.42    -- -106.00 -95.00  60.00  188
 42  ω   -177.00 -73.00   0.50    0.42    -- -106.00-125.00  60.00  208
;
_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      0.0633693000
_diffrn_orient_matrix_UB_12      0.1238420000
_diffrn_orient_matrix_UB_13      0.0308997000
_diffrn_orient_matrix_UB_21      -0.1635777000
_diffrn_orient_matrix_UB_22      0.0287269000
_diffrn_orient_matrix_UB_23      0.0435048000
_diffrn_orient_matrix_UB_31      0.1094993000
_diffrn_orient_matrix_UB_32      0.0206345000
_diffrn_orient_matrix_UB_33      0.1129092000
_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  0.0391
_diffrn_reflns_av_unetI/netI     0.0243
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            25054
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.286
_diffrn_reflns_theta_min         3.583
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.622
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.597
_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            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_description       plate
_exptl_crystal_F_000             616
_exptl_crystal_recrystallization_method
'obtained by recrystallization from CH2Cl2/Et2O'
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.391
_refine_diff_density_min         -0.392
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       0.0025(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         5270
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0401
_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)+(0.0593P)²+0.5973P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1123
_refine_ls_wR_factor_ref         0.1146
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4797
_reflns_number_total             5270
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc01786b2.cif
_cod_data_source_block           ts240209-tsue2-150kre_auto
_cod_depositor_comments
'Adding full bibliography for 7133110--7133114.cif.'
_cod_original_cell_volume        1294.52(5)
_cod_database_code               7133113
_shelx_shelxl_version_number     2017/1
_chemical_oxdiff_formula         'C26 H19 F6 N O5 S2'
_chemical_oxdiff_usercomment     '150 K'
_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   0.859
_shelx_estimated_absorpt_t_min   0.560
_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 Aromatic/amide H refined with riding coordinates:
 C6(H6), C14(H14), C23(H23), C8(H8), C20(H20), C21(H21), C17(H17), C16(H16),
 C15(H15), C22(H22)
2.b Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C12(H12A,H12B,H12C), C11(H11A,H11B,H11C)
;
_olex2_submission_original_sample_id ts240209-tsue2-150Kre_auto
_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 1.711
_oxdiff_exptl_absorpt_empirical_full_min 0.744
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 0.61384(6) 1.23876(4) 0.73944(4) 0.03506(13) Uani 1 1 d . . . . .
S2 S 0.92840(6) 1.18603(4) 0.82357(3) 0.03351(13) Uani 1 1 d . . . . .
O1 O 0.18379(17) 0.80387(9) 0.79364(9) 0.0312(3) Uani 1 1 d . . . . .
O2 O 0.68432(19) 1.24228(14) 0.65642(12) 0.0492(4) Uani 1 1 d . . . . .
O4 O 0.9501(2) 1.12719(13) 0.71794(11) 0.0522(4) Uani 1 1 d . . . . .
F25 F 0.5148(2) 1.02243(12) 0.62586(14) 0.0811(5) Uani 1 1 d . . . . .
F30 F 1.0602(2) 1.39039(13) 0.97710(12) 0.0770(5) Uani 1 1 d . . . . .
F27 F 0.3113(2) 1.11214(15) 0.60154(15) 0.0823(5) Uani 1 1 d . . . . .
F26 F 0.3799(2) 1.09566(15) 0.74822(15) 0.0790(5) Uani 1 1 d . . . . .
O5 O 0.9785(2) 1.14288(13) 0.89888(12) 0.0531(4) Uani 1 1 d . . . . .
F29 F 1.0589(2) 1.36784(15) 0.81916(14) 0.0842(6) Uani 1 1 d . . . . .
F28 F 1.25019(19) 1.30849(18) 0.90416(16) 0.0860(5) Uani 1 1 d . . . . .
N25 N 0.7441(2) 1.22218(14) 0.83015(12) 0.0373(3) Uani 1 1 d . . . . .
C4 C 0.2816(2) 0.35614(13) 0.35273(12) 0.0251(3) Uani 1 1 d . . . . .
C24 C 0.1645(2) 0.71026(13) 0.60261(13) 0.0272(3) Uani 1 1 d . . . . .
C3 C 0.2665(2) 0.44926(13) 0.44604(12) 0.0261(3) Uani 1 1 d . . . . .
O3 O 0.5194(2) 1.32315(14) 0.78986(17) 0.0662(5) Uani 1 1 d . . . . .
C1 C 0.2287(2) 0.62005(13) 0.61489(13) 0.0263(3) Uani 1 1 d . . . . .
C13 C 0.2707(2) 0.62480(13) 0.71907(13) 0.0271(3) Uani 1 1 d . . . . .
C5 C 0.3411(2) 0.26438(13) 0.36266(13) 0.0273(3) Uani 1 1 d . . . . .
C9 C 0.2347(2) 0.35651(14) 0.25109(13) 0.0288(3) Uani 1 1 d . . . . .
C2 C 0.2499(2) 0.52776(13) 0.52460(13) 0.0274(3) Uani 1 1 d . . . . .
C19 C 0.1429(2) 0.80098(13) 0.69474(13) 0.0279(3) Uani 1 1 d . . . . .
C18 C 0.2451(2) 0.71850(13) 0.80666(13) 0.0291(3) Uani 1 1 d . . . . .
C6 C 0.3481(2) 0.17288(14) 0.26915(14) 0.0318(4) Uani 1 1 d . . . . .
H6 H 0.388069 0.110617 0.274495 0.038 Uiso 1 1 calc R U . . .
C14 C 0.3364(2) 0.53970(14) 0.74054(14) 0.0313(4) Uani 1 1 d . . . . .
H14 H 0.354864 0.475393 0.683384 0.038 Uiso 1 1 calc R U . . .
C23 C 0.1223(2) 0.71544(15) 0.50327(14) 0.0320(4) Uani 1 1 d . . . . .
H23 H 0.135976 0.655965 0.440011 0.038 Uiso 1 1 calc R U . . .
C8 C 0.2440(2) 0.26254(14) 0.16050(13) 0.0329(4) Uani 1 1 d . . . . .
H8 H 0.212460 0.261366 0.091671 0.039 Uiso 1 1 calc R U . . .
C20 C 0.0798(2) 0.89185(14) 0.68915(14) 0.0327(4) Uani 1 1 d . . . . .
H20 H 0.064958 0.951672 0.751737 0.039 Uiso 1 1 calc R U . . .
C7 C 0.2981(2) 0.17005(14) 0.16774(14) 0.0331(4) Uani 1 1 d . . . . .
C21 C 0.0395(2) 0.89299(15) 0.59058(15) 0.0355(4) Uani 1 1 d . . . . .
H21 H -0.004516 0.954304 0.585364 0.043 Uiso 1 1 calc R U . . .
C17 C 0.2807(3) 0.72833(15) 0.91095(14) 0.0350(4) Uani 1 1 d . . . . .
H17 H 0.261110 0.791593 0.968683 0.042 Uiso 1 1 calc R U . . .
C10 C 0.3959(3) 0.26586(16) 0.47117(14) 0.0354(4) Uani 1 1 d . . . . .
H10A H 0.494901 0.329557 0.520003 0.053 Uiso 1 1 calc R U . . .
H10B H 0.434987 0.196257 0.462456 0.053 Uiso 1 1 calc R U . . .
H10C H 0.293596 0.272722 0.501839 0.053 Uiso 1 1 calc R U . . .
C16 C 0.3447(3) 0.64436(16) 0.92817(14) 0.0367(4) Uani 1 1 d . . . . .
H16 H 0.370187 0.649995 0.998856 0.044 Uiso 1 1 calc R U . . .
C15 C 0.3733(3) 0.54993(15) 0.84289(15) 0.0350(4) Uani 1 1 d . . . . .
H15 H 0.418457 0.493051 0.856739 0.042 Uiso 1 1 calc R U . . .
C22 C 0.0620(3) 0.80513(16) 0.49729(15) 0.0362(4) Uani 1 1 d . . . . .
H22 H 0.035403 0.808193 0.430351 0.043 Uiso 1 1 calc R U . . .
C12 C 0.1792(3) 0.45637(15) 0.24150(14) 0.0379(4) Uani 1 1 d . . . . .
H12A H 0.068542 0.468411 0.263238 0.057 Uiso 1 1 calc R U . . .
H12B H 0.158521 0.443044 0.166229 0.057 Uiso 1 1 calc R U . . .
H12C H 0.274566 0.522692 0.288803 0.057 Uiso 1 1 calc R U . . .
C11 C 0.3026(3) 0.06794(17) 0.06762(16) 0.0476(5) Uani 1 1 d . . . . .
H11A H 0.409747 0.038750 0.084043 0.071 Uiso 1 1 calc R U . . .
H11B H 0.305969 0.088193 0.009550 0.071 Uiso 1 1 calc R U . . .
H11C H 0.195023 0.010571 0.044251 0.071 Uiso 1 1 calc R U . . .
C26 C 1.0833(3) 1.3208(2) 0.88372(18) 0.0493(5) Uani 1 1 d . . . . .
C25 C 0.4454(3) 1.10950(19) 0.6747(2) 0.0519(5) 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 0.0181 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'
N N 0.0311 0.0180 '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
5 -1 0 0.0875
-4 2 -4 0.0685
-5 1 -1 0.0692
0 -3 9 0.0601
0 3 -9 0.0903
0 -8 8 0.0188
2 6 0 0.0953
2 -2 7 0.0785
0 7 -8 0.0336
-4 -4 2 0.0517
3 6 -7 0.0787
4 2 2 0.0981
0 -8 7 0.0190
0 -7 -1 0.0955
0 6 3 0.0816
-1 8 -1 0.0760
0 0 8 0.0714
1 -1 -8 0.1107
3 -6 5 0.0654
-3 6 -4 0.0686
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 N25 116.79(8) . . ?
O2 S1 O3 118.11(11) . . ?
O2 S1 C25 106.05(11) . . ?
N25 S1 C25 101.19(9) . . ?
O3 S1 N25 108.44(11) . . ?
O3 S1 C25 103.97(12) . . ?
O4 S2 O5 118.43(10) . . ?
O4 S2 N25 116.56(9) . . ?
O4 S2 C26 104.48(11) . . ?
O5 S2 N25 108.69(10) . . ?
O5 S2 C26 104.39(10) . . ?
N25 S2 C26 102.06(10) . . ?
C18 O1 C19 120.60(13) . . ?
S2 N25 S1 124.75(10) . . ?
C5 C4 C3 119.57(14) . . ?
C5 C4 C9 121.20(14) . . ?
C9 C4 C3 119.23(14) . . ?
C19 C24 C1 118.61(15) . . ?
C23 C24 C1 123.74(14) . . ?
C23 C24 C19 117.64(15) . . ?
C2 C3 C4 178.68(18) . . ?
C13 C1 C24 118.95(14) . . ?
C2 C1 C24 120.12(15) . . ?
C2 C1 C13 120.93(15) . . ?
C1 C13 C14 123.62(15) . . ?
C18 C13 C1 118.72(15) . . ?
C18 C13 C14 117.66(15) . . ?
C4 C5 C10 120.97(14) . . ?
C6 C5 C4 118.11(15) . . ?
C6 C5 C10 120.93(15) . . ?
C4 C9 C12 121.09(14) . . ?
C8 C9 C4 118.03(15) . . ?
C8 C9 C12 120.87(15) . . ?
C3 C2 C1 178.92(18) . . ?
O1 C19 C24 121.49(15) . . ?
O1 C19 C20 116.50(14) . . ?
C20 C19 C24 122.01(16) . . ?
O1 C18 C13 121.62(15) . . ?
O1 C18 C17 116.35(14) . . ?
C17 C18 C13 122.03(16) . . ?
C5 C6 H6 119.1 . . ?
C5 C6 C7 121.75(16) . . ?
C7 C6 H6 119.1 . . ?
C13 C14 H14 119.8 . . ?
C15 C14 C13 120.31(15) . . ?
C15 C14 H14 119.8 . . ?
C24 C23 H23 119.6 . . ?
C22 C23 C24 120.72(16) . . ?
C22 C23 H23 119.6 . . ?
C9 C8 H8 119.1 . . ?
C9 C8 C7 121.87(16) . . ?
C7 C8 H8 119.1 . . ?
C19 C20 H20 120.8 . . ?
C21 C20 C19 118.32(16) . . ?
C21 C20 H20 120.8 . . ?
C6 C7 C11 120.24(17) . . ?
C8 C7 C6 119.01(15) . . ?
C8 C7 C11 120.75(17) . . ?
C20 C21 H21 119.3 . . ?
C20 C21 C22 121.40(17) . . ?
C22 C21 H21 119.3 . . ?
C18 C17 H17 120.8 . . ?
C16 C17 C18 118.37(16) . . ?
C16 C17 H17 120.8 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C17 C16 H16 119.4 . . ?
C17 C16 C15 121.21(16) . . ?
C15 C16 H16 119.4 . . ?
C14 C15 C16 120.41(17) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C23 C22 C21 119.89(17) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
F30 C26 S2 111.11(16) . . ?
F29 C26 S2 111.03(15) . . ?
F29 C26 F30 107.9(2) . . ?
F28 C26 S2 110.61(18) . . ?
F28 C26 F30 106.59(19) . . ?
F28 C26 F29 109.4(2) . . ?
F25 C25 S1 111.05(17) . . ?
F25 C25 F27 108.2(2) . . ?
F25 C25 F26 108.27(19) . . ?
F27 C25 S1 110.55(15) . . ?
F27 C25 F26 108.5(2) . . ?
F26 C25 S1 110.19(17) . . ?
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 1.4208(15) . ?
S1 N25 1.5727(16) . ?
S1 O3 1.4238(16) . ?
S1 C25 1.824(2) . ?
S2 O4 1.4228(14) . ?
S2 O5 1.4280(14) . ?
S2 N25 1.5652(16) . ?
S2 C26 1.829(2) . ?
O1 C19 1.357(2) . ?
O1 C18 1.356(2) . ?
F25 C25 1.316(3) . ?
F30 C26 1.319(3) . ?
F27 C25 1.322(3) . ?
F26 C25 1.330(3) . ?
F29 C26 1.316(3) . ?
F28 C26 1.311(3) . ?
C4 C3 1.421(2) . ?
C4 C5 1.414(2) . ?
C4 C9 1.416(2) . ?
C24 C1 1.422(2) . ?
C24 C19 1.414(2) . ?
C24 C23 1.414(2) . ?
C3 C2 1.208(2) . ?
C1 C13 1.419(2) . ?
C1 C2 1.409(2) . ?
C13 C18 1.412(2) . ?
C13 C14 1.421(2) . ?
C5 C6 1.390(2) . ?
C5 C10 1.502(2) . ?
C9 C8 1.389(2) . ?
C9 C12 1.505(2) . ?
C19 C20 1.390(2) . ?
C18 C17 1.394(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.394(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.365(2) . ?
C23 H23 0.9500 . ?
C23 C22 1.368(2) . ?
C8 H8 0.9500 . ?
C8 C7 1.392(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.377(3) . ?
C7 C11 1.509(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.409(2) . ?
C17 H17 0.9500 . ?
C17 C16 1.373(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C16 H16 0.9500 . ?
C16 C15 1.410(2) . ?
C15 H15 0.9500 . ?
C22 H22 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 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
O1 C19 C20 C21 178.99(15) . . . . ?
O1 C18 C17 C16 -179.35(16) . . . . ?
O2 S1 N25 S2 -12.76(17) . . . . ?
O2 S1 C25 F25 56.09(18) . . . . ?
O2 S1 C25 F27 -64.0(2) . . . . ?
O2 S1 C25 F26 176.05(15) . . . . ?
O4 S2 N25 S1 -23.30(17) . . . . ?
O4 S2 C26 F30 171.55(15) . . . . ?
O4 S2 C26 F29 51.4(2) . . . . ?
O4 S2 C26 F28 -70.27(18) . . . . ?
O5 S2 N25 S1 -160.27(12) . . . . ?
O5 S2 C26 F30 -63.43(18) . . . . ?
O5 S2 C26 F29 176.45(18) . . . . ?
O5 S2 C26 F28 54.74(19) . . . . ?
N25 S1 C25 F25 -66.25(18) . . . . ?
N25 S1 C25 F27 173.63(18) . . . . ?
N25 S1 C25 F26 53.71(18) . . . . ?
N25 S2 C26 F30 49.71(18) . . . . ?
N25 S2 C26 F29 -70.40(19) . . . . ?
N25 S2 C26 F28 167.89(16) . . . . ?
C4 C5 C6 C7 -0.1(3) . . . . ?
C4 C9 C8 C7 -0.2(3) . . . . ?
C24 C1 C13 C18 0.7(2) . . . . ?
C24 C1 C13 C14 -179.71(15) . . . . ?
C24 C19 C20 C21 -0.7(3) . . . . ?
C24 C23 C22 C21 -0.7(3) . . . . ?
C3 C4 C5 C6 177.67(15) . . . . ?
C3 C4 C5 C10 -2.6(2) . . . . ?
C3 C4 C9 C8 -177.49(15) . . . . ?
C3 C4 C9 C12 3.5(2) . . . . ?
O3 S1 N25 S2 -149.21(13) . . . . ?
O3 S1 C25 F25 -178.68(17) . . . . ?
O3 S1 C25 F27 61.2(2) . . . . ?
O3 S1 C25 F26 -58.72(19) . . . . ?
C1 C24 C19 O1 0.7(2) . . . . ?
C1 C24 C19 C20 -179.64(15) . . . . ?
C1 C24 C23 C22 -179.59(16) . . . . ?
C1 C13 C18 O1 -0.8(2) . . . . ?
C1 C13 C18 C17 179.03(16) . . . . ?
C1 C13 C14 C15 -179.78(16) . . . . ?
C13 C18 C17 C16 0.8(3) . . . . ?
C13 C14 C15 C16 0.7(3) . . . . ?
C5 C4 C9 C8 1.7(2) . . . . ?
C5 C4 C9 C12 -177.26(15) . . . . ?
C5 C6 C7 C8 1.6(3) . . . . ?
C5 C6 C7 C11 -178.30(17) . . . . ?
C9 C4 C5 C6 -1.6(2) . . . . ?
C9 C4 C5 C10 178.19(15) . . . . ?
C9 C8 C7 C6 -1.4(3) . . . . ?
C9 C8 C7 C11 178.49(18) . . . . ?
C2 C1 C13 C18 -179.23(15) . . . . ?
C2 C1 C13 C14 0.4(2) . . . . ?
C19 O1 C18 C13 0.8(2) . . . . ?
C19 O1 C18 C17 -179.01(15) . . . . ?
C19 C24 C1 C13 -0.7(2) . . . . ?
C19 C24 C1 C2 179.27(14) . . . . ?
C19 C24 C23 C22 -0.3(2) . . . . ?
C19 C20 C21 C22 -0.4(3) . . . . ?
C18 O1 C19 C24 -0.8(2) . . . . ?
C18 O1 C19 C20 179.55(15) . . . . ?
C18 C13 C14 C15 -0.2(3) . . . . ?
C18 C17 C16 C15 -0.3(3) . . . . ?
C14 C13 C18 O1 179.61(15) . . . . ?
C14 C13 C18 C17 -0.6(2) . . . . ?
C23 C24 C1 C13 178.60(15) . . . . ?
C23 C24 C1 C2 -1.5(2) . . . . ?
C23 C24 C19 O1 -178.61(15) . . . . ?
C23 C24 C19 C20 1.1(2) . . . . ?
C20 C21 C22 C23 1.1(3) . . . . ?
C17 C16 C15 C14 -0.4(3) . . . . ?
C10 C5 C6 C7 -179.89(16) . . . . ?
C12 C9 C8 C7 178.78(17) . . . . ?
C26 S2 N25 S1 89.82(14) . . . . ?
C25 S1 N25 S2 101.80(15) . . . . ?
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
4.8444 -0.6437 0.3536 0.2382 -0.7955 0.5571
-3.9960 1.6694 -3.7536 -0.1625 0.5383 -0.8269
-4.7734 0.7834 -0.8019 -0.2303 0.7684 -0.5971
0.0490 -2.9376 8.9167 -0.0852 0.2955 0.9515
0.2853 2.9424 -9.0420 0.1031 -0.3555 -0.9290
0.1229 -7.5621 7.5829 -0.6944 0.0926 0.7136
1.9384 6.2740 0.4298 0.9131 -0.1181 0.3902
1.7545 -1.6963 7.3897 0.1295 -0.0142 0.9915
-0.2080 7.4057 -7.7147 0.6656 -0.0889 -0.7410
-4.1440 -4.0610 2.2344 -0.6965 0.6584 -0.2853
3.0638 5.6939 -7.0807 0.6805 -0.6456 -0.3465
3.8375 1.6067 2.2754 0.5125 -0.4826 0.7103
-0.1798 -8.0185 7.0189 -0.7875 0.1044 0.6074
0.0697 -7.1100 -1.3318 -0.9173 -0.2736 -0.2895
0.2335 6.0825 2.7144 0.8519 0.2546 0.4576
-0.5654 8.2904 -1.0484 0.9585 0.2850 -0.0092
-0.1339 -0.1492 8.1358 0.2244 0.3716 0.9009
0.7677 -0.8392 -7.8430 -0.2976 -0.4909 -0.8188
3.2069 -5.7905 5.1081 -0.3560 -0.4687 0.8084
-3.3673 6.1062 -4.4162 0.4064 0.5341 -0.7414
