#------------------------------------------------------------------------------
#$Date: 2020-10-04 05:46:04 +0300 (Sun, 04 Oct 2020) $
#$Revision: 256998 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/80/4518060.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_4518060
loop_
_publ_author_name
'Dang, Hang T.'
'Haug, Graham C.'
'Nguyen, Vu T.'
'Vuong, Ngan T. H.'
'Nguyen, Viet D.'
'Arman, Hadi D.'
'Larionov, Oleg V.'
_publ_section_title
;
 Acridine Photocatalysis: Insights into the Mechanism and Development of a
 Dual-Catalytic Direct Decarboxylative Conjugate Addition
;
_journal_issue                   19
_journal_name_full               'ACS Catalysis'
_journal_page_first              11448
_journal_page_last               11457
_journal_paper_doi               10.1021/acscatal.0c03440
_journal_volume                  10
_journal_year                    2020
_chemical_formula_moiety         'C20 H22 F2 O4 S2'
_chemical_formula_sum            'C20 H22 F2 O4 S2'
_chemical_formula_weight         428.49
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-06-17
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2019.10.09 svn.r3662 for Rigaku Oxford Diffraction, GUI svn.r5959)
;
_cell_angle_alpha                90
_cell_angle_beta                 97.1362(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.66361(12)
_cell_length_b                   15.02503(19)
_cell_length_c                   11.25687(12)
_cell_measurement_reflns_used    12503
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      76.2020
_cell_measurement_theta_min      3.8140
_cell_volume                     1957.44(4)
_computing_cell_refinement       'CrysAlisPro 1.171.40.63a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.63a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.63a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT n/a (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_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 0.968
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω     32.00  79.00   0.50    0.05    --   46.87  37.00 -90.00   94
  2  ω     83.00 120.00   0.50    0.05    --   46.87  57.00 -60.00   74
  3  ω     83.00 120.00   0.50    0.05    --   46.87  57.00 -30.00   74
  4  ω    107.00 178.00   0.50    0.19    --  106.69  99.00 -56.00  142
  5  ω    101.00 178.00   0.50    0.19    --  106.69  77.00 -30.00  154
  6  ω     95.00 178.00   0.50    0.19    --  106.69 125.00  60.00  166
  7  ω     34.00  71.00   0.50    0.19    --  106.69 -61.00-120.00   74
  8  ω     34.00 106.00   0.50    0.19    --  106.69 -99.00-162.00  144
  9  ω     34.00  71.00   0.50    0.19    --  106.69 -61.00 -90.00   74
 10  ω     34.00  71.00   0.50    0.19    --  106.69 -61.00-150.00   74
 11  ω     34.00 111.00   0.50    0.19    --  106.69-125.00 -90.00  154
 12  ω     34.00  71.00   0.50    0.19    --  106.69 -61.00  60.00   74
 13  ω     34.00 101.00   0.50    0.19    --  106.69 -77.00   0.00  134
 14  ω     34.00  71.00   0.50    0.19    --  106.69 -61.00  30.00   74
 15  ω     34.00  71.00   0.50    0.19    --  106.69 -61.00  90.00   74
 16  ω     -1.00  81.00   0.50    0.05    --   46.87 -99.00-162.00  164
 17  ω    -51.00 -16.00   0.50    0.19    --  -88.50  45.00 120.00   70
 18  ω    -51.00 -16.00   0.50    0.19    --  -88.50  45.00 150.00   70
 19  ω    -80.00  23.00   0.50    0.05    --  -46.87  99.00 -56.00  206
 20  ω    -51.00 -16.00   0.50    0.19    --  -88.50  45.00-120.00   70
 21  ω    -80.00 -15.00   0.50    0.19    --  -88.50  99.00 -56.00  130
 22  ω   -120.00 -83.00   0.50    0.05    --  -46.87 -57.00  30.00   74
 23  ω   -120.00 -87.00   0.50    0.05    --  -46.87-125.00  60.00   66
 24  ω   -120.00 -83.00   0.50    0.05    --  -46.87 -57.00 120.00   74
 25  ω   -120.00 -87.00   0.50    0.05    --  -46.87-125.00 -90.00   66
 26  ω   -160.00 -86.00   0.50    0.19    --  -88.50 -99.00-162.00  148
 27  ω   -160.00-101.00   0.50    0.19    --  -88.50 -77.00-120.00  118
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0228763000
_diffrn_orient_matrix_UB_12      0.0329568000
_diffrn_orient_matrix_UB_13      -0.1245010000
_diffrn_orient_matrix_UB_21      -0.0515048000
_diffrn_orient_matrix_UB_22      0.0914216000
_diffrn_orient_matrix_UB_23      0.0257194000
_diffrn_orient_matrix_UB_31      0.1206140000
_diffrn_orient_matrix_UB_32      0.0326386000
_diffrn_orient_matrix_UB_33      0.0535037000
_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     0.0287
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            19077
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.427
_diffrn_reflns_theta_min         3.819
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.854
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.770
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.63a (Rigaku Oxford Diffraction, 2019)
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            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_description       plate
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.125
_exptl_crystal_size_mid          0.112
_exptl_crystal_size_min          0.049
_refine_diff_density_max         0.325
_refine_diff_density_min         -0.379
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       0.00053(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         3976
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0311
_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)+(0.0338P)²+1.0062P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0787
_refine_ls_wR_factor_ref         0.0803
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3681
_reflns_number_total             3976
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cs0c03440_si_004.cif
_cod_data_source_block           hpd121
_cod_depositor_comments
'Adding full bibliography for 4518056--4518062.cif.'
_cod_database_code               4518060
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H O S F'
_chemical_oxdiff_usercomment     'HD 6 223-2'
_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   0.873
_shelx_estimated_absorpt_t_min   0.717
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C15(H15), C1(H1)
2.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C16(H16A,H16B), C20(H20A,H20B), C19(H19A,H19B), C17(H17A,H17B)
2.c Aromatic/amide H refined with riding coordinates:
 C13(H13), C3(H3), C7(H7), C4(H4), C5(H5), C6(H6), C12(H12), C11(H11), C9(H9),
 C10(H10)
;
_olex2_exptl_crystal_mounting_method 'nylon loop'
_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 1.308
_oxdiff_exptl_absorpt_empirical_full_min 0.783
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
S1 S 0.62709(3) 0.56074(2) 0.36567(3) 0.01557(10) Uani 1 1 d . . . . .
S2 S 0.68757(3) 0.37754(2) 0.27650(3) 0.01691(10) Uani 1 1 d . . . . .
F2 F 0.08861(8) 0.41655(8) 0.09211(9) 0.0342(2) Uani 1 1 d . . . . .
F1 F 0.00942(8) 0.52557(8) 0.18129(9) 0.0370(3) Uani 1 1 d . . . . .
O2 O 0.73231(9) 0.54603(7) 0.44440(9) 0.0201(2) Uani 1 1 d . . . . .
O1 O 0.53047(9) 0.60137(7) 0.41333(9) 0.0207(2) Uani 1 1 d . . . . .
O3 O 0.74763(8) 0.41945(7) 0.18757(9) 0.0205(2) Uani 1 1 d . . . . .
O4 O 0.62851(9) 0.29434(7) 0.24859(10) 0.0251(2) Uani 1 1 d . . . . .
C2 C 0.66077(12) 0.62413(9) 0.24274(13) 0.0174(3) Uani 1 1 d . . . . .
C14 C 0.48823(12) 0.46050(10) 0.19294(12) 0.0177(3) Uani 1 1 d . . . . .
H14A H 0.522145 0.499972 0.136130 0.021 Uiso 1 1 calc R U . . .
H14B H 0.479305 0.400748 0.155864 0.021 Uiso 1 1 calc R U . . .
C15 C 0.36782(12) 0.49595(10) 0.20971(12) 0.0175(3) Uani 1 1 d . . . . .
H15 H 0.376676 0.549721 0.262400 0.021 Uiso 1 1 calc R U . . .
C13 C 0.89887(13) 0.39116(11) 0.40693(14) 0.0226(3) Uani 1 1 d . . . . .
H13 H 0.918742 0.427129 0.343155 0.027 Uiso 1 1 calc R U . . .
C1 C 0.57408(11) 0.45346(10) 0.30869(12) 0.0156(3) Uani 1 1 d . . . . .
H1 H 0.532420 0.425115 0.371339 0.019 Uiso 1 1 calc R U . . .
C8 C 0.78700(12) 0.35933(10) 0.40597(14) 0.0190(3) Uani 1 1 d . . . . .
C3 C 0.77422(13) 0.62363(10) 0.21572(13) 0.0203(3) Uani 1 1 d . . . . .
H3 H 0.831773 0.589085 0.261795 0.024 Uiso 1 1 calc R U . . .
C16 C 0.30383(12) 0.52251(11) 0.08755(13) 0.0208(3) Uani 1 1 d . . . . .
H16A H 0.347865 0.569767 0.051903 0.025 Uiso 1 1 calc R U . . .
H16B H 0.299151 0.470429 0.033290 0.025 Uiso 1 1 calc R U . . .
C7 C 0.57457(13) 0.67357(10) 0.17625(14) 0.0219(3) Uani 1 1 d . . . . .
H7 H 0.497953 0.673867 0.196670 0.026 Uiso 1 1 calc R U . . .
C20 C 0.29811(12) 0.42567(11) 0.26801(13) 0.0211(3) Uani 1 1 d . . . . .
H20A H 0.292120 0.371214 0.218121 0.025 Uiso 1 1 calc R U . . .
H20B H 0.339010 0.409963 0.347620 0.025 Uiso 1 1 calc R U . . .
C4 C 0.80154(14) 0.67453(11) 0.12027(14) 0.0245(3) Uani 1 1 d . . . . .
H4 H 0.878689 0.676100 0.101452 0.029 Uiso 1 1 calc R U . . .
C5 C 0.71586(15) 0.72314(11) 0.05235(15) 0.0269(3) Uani 1 1 d . . . . .
H5 H 0.734721 0.757313 -0.013529 0.032 Uiso 1 1 calc R U . . .
C19 C 0.17694(13) 0.45914(13) 0.28235(14) 0.0262(4) Uani 1 1 d . . . . .
H19A H 0.132048 0.410719 0.314350 0.031 Uiso 1 1 calc R U . . .
H19B H 0.182348 0.509050 0.340190 0.031 Uiso 1 1 calc R U . . .
C17 C 0.18168(13) 0.55618(12) 0.09863(14) 0.0263(4) Uani 1 1 d . . . . .
H17A H 0.186401 0.613484 0.142380 0.032 Uiso 1 1 calc R U . . .
H17B H 0.140017 0.566674 0.017742 0.032 Uiso 1 1 calc R U . . .
C18 C 0.11585(12) 0.48990(13) 0.16393(14) 0.0264(4) Uani 1 1 d . . . . .
C6 C 0.60297(14) 0.72245(11) 0.07946(15) 0.0270(3) Uani 1 1 d . . . . .
H6 H 0.545027 0.755505 0.031658 0.032 Uiso 1 1 calc R U . . .
C12 C 0.98130(13) 0.36964(11) 0.50251(15) 0.0256(3) Uani 1 1 d . . . . .
H12 H 1.058247 0.390863 0.504538 0.031 Uiso 1 1 calc R U . . .
C11 C 0.95108(14) 0.31728(12) 0.59462(16) 0.0321(4) Uani 1 1 d . . . . .
H11 H 1.007892 0.301606 0.659149 0.039 Uiso 1 1 calc R U . . .
C9 C 0.75563(14) 0.30796(13) 0.49858(17) 0.0333(4) Uani 1 1 d . . . . .
H9 H 0.678578 0.287097 0.497071 0.040 Uiso 1 1 calc R U . . .
C10 C 0.83862(17) 0.28749(15) 0.59360(19) 0.0442(5) Uani 1 1 d . . . . .
H10 H 0.818276 0.252824 0.658392 0.053 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 0.0181 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'
F F 0.0727 0.0534 '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'
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
7 1 2 0.0671
-2 10 0 0.0606
2 -9 0 0.0488
2 1 -7 0.0188
-7 -3 -1 0.0415
-2 -1 7 0.0281
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 O1 118.81(6) . . ?
O2 S1 C2 108.07(7) . . ?
O2 S1 C1 107.96(6) . . ?
O1 S1 C2 108.89(7) . . ?
O1 S1 C1 105.05(6) . . ?
C2 S1 C1 107.55(6) . . ?
O3 S2 O4 119.27(7) . . ?
O3 S2 C1 107.10(6) . . ?
O3 S2 C8 108.40(6) . . ?
O4 S2 C1 104.32(6) . . ?
O4 S2 C8 106.98(7) . . ?
C8 S2 C1 110.63(7) . . ?
C3 C2 S1 118.57(11) . . ?
C7 C2 S1 119.59(11) . . ?
C7 C2 C3 121.84(14) . . ?
H14A C14 H14B 107.5 . . ?
C15 C14 H14A 108.5 . . ?
C15 C14 H14B 108.5 . . ?
C15 C14 C1 115.27(11) . . ?
C1 C14 H14A 108.5 . . ?
C1 C14 H14B 108.5 . . ?
C14 C15 H15 108.9 . . ?
C16 C15 C14 109.31(11) . . ?
C16 C15 H15 108.9 . . ?
C20 C15 C14 110.88(12) . . ?
C20 C15 H15 108.9 . . ?
C20 C15 C16 109.82(11) . . ?
C8 C13 H13 120.5 . . ?
C12 C13 H13 120.5 . . ?
C12 C13 C8 119.02(14) . . ?
S1 C1 S2 113.79(7) . . ?
S1 C1 H1 107.6 . . ?
S2 C1 H1 107.6 . . ?
C14 C1 S1 113.20(10) . . ?
C14 C1 S2 106.65(9) . . ?
C14 C1 H1 107.6 . . ?
C13 C8 S2 118.22(11) . . ?
C9 C8 S2 120.01(12) . . ?
C9 C8 C13 121.53(14) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 C2 118.78(14) . . ?
C4 C3 H3 120.6 . . ?
C15 C16 H16A 109.3 . . ?
C15 C16 H16B 109.3 . . ?
H16A C16 H16B 108.0 . . ?
C17 C16 C15 111.52(12) . . ?
C17 C16 H16A 109.3 . . ?
C17 C16 H16B 109.3 . . ?
C2 C7 H7 120.7 . . ?
C6 C7 C2 118.55(14) . . ?
C6 C7 H7 120.7 . . ?
C15 C20 H20A 109.3 . . ?
C15 C20 H20B 109.3 . . ?
H20A C20 H20B 108.0 . . ?
C19 C20 C15 111.48(13) . . ?
C19 C20 H20A 109.3 . . ?
C19 C20 H20B 109.3 . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.84(14) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.84(15) . . ?
C6 C5 H5 119.6 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
H19A C19 H19B 108.1 . . ?
C18 C19 C20 110.50(12) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C16 C17 H17A 109.4 . . ?
C16 C17 H17B 109.4 . . ?
H17A C17 H17B 108.0 . . ?
C18 C17 C16 110.96(13) . . ?
C18 C17 H17A 109.4 . . ?
C18 C17 H17B 109.4 . . ?
F2 C18 F1 104.24(12) . . ?
F2 C18 C19 108.84(15) . . ?
F2 C18 C17 109.68(13) . . ?
F1 C18 C19 109.11(12) . . ?
F1 C18 C17 109.45(14) . . ?
C17 C18 C19 114.98(13) . . ?
C7 C6 C5 120.13(15) . . ?
C7 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C13 C12 H12 120.1 . . ?
C11 C12 C13 119.82(14) . . ?
C11 C12 H12 120.1 . . ?
C12 C11 H11 119.8 . . ?
C12 C11 C10 120.50(16) . . ?
C10 C11 H11 119.8 . . ?
C8 C9 H9 120.6 . . ?
C8 C9 C10 118.77(15) . . ?
C10 C9 H9 120.6 . . ?
C11 C10 C9 120.33(16) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
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 1.4388(10) . ?
S1 O1 1.4424(10) . ?
S1 C2 1.7639(15) . ?
S1 C1 1.8148(15) . ?
S2 O3 1.4366(11) . ?
S2 O4 1.4429(11) . ?
S2 C1 1.8176(14) . ?
S2 C8 1.7675(15) . ?
F2 C18 1.380(2) . ?
F1 C18 1.3880(17) . ?
C2 C3 1.394(2) . ?
C2 C7 1.391(2) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.5355(19) . ?
C14 C1 1.5452(19) . ?
C15 H15 1.0000 . ?
C15 C16 1.5337(19) . ?
C15 C20 1.529(2) . ?
C13 H13 0.9500 . ?
C13 C8 1.388(2) . ?
C13 C12 1.389(2) . ?
C1 H1 1.0000 . ?
C8 C9 1.382(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.388(2) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.532(2) . ?
C7 H7 0.9500 . ?
C7 C6 1.388(2) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C19 1.527(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.388(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.388(2) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C18 1.504(2) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.504(2) . ?
C6 H6 0.9500 . ?
C12 H12 0.9500 . ?
C12 C11 1.382(2) . ?
C11 H11 0.9500 . ?
C11 C10 1.385(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.385(3) . ?
C10 H10 0.9500 . ?
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 -178.98(12) . . . . ?
S1 C2 C7 C6 -179.58(12) . . . . ?
S2 C8 C9 C10 173.70(17) . . . . ?
O2 S1 C2 C3 21.88(14) . . . . ?
O2 S1 C2 C7 -157.59(12) . . . . ?
O2 S1 C1 S2 -38.15(9) . . . . ?
O2 S1 C1 C14 -160.13(9) . . . . ?
O1 S1 C2 C3 152.23(11) . . . . ?
O1 S1 C2 C7 -27.25(14) . . . . ?
O1 S1 C1 S2 -165.87(7) . . . . ?
O1 S1 C1 C14 72.15(11) . . . . ?
O3 S2 C1 S1 -60.11(9) . . . . ?
O3 S2 C1 C14 65.42(11) . . . . ?
O3 S2 C8 C13 4.12(15) . . . . ?
O3 S2 C8 C9 -170.35(14) . . . . ?
O4 S2 C1 S1 172.56(8) . . . . ?
O4 S2 C1 C14 -61.91(11) . . . . ?
O4 S2 C8 C13 133.94(13) . . . . ?
O4 S2 C8 C9 -40.53(16) . . . . ?
C2 S1 C1 S2 78.24(9) . . . . ?
C2 S1 C1 C14 -43.74(11) . . . . ?
C2 C3 C4 C5 -1.3(2) . . . . ?
C2 C7 C6 C5 -1.6(2) . . . . ?
C14 C15 C16 C17 178.52(13) . . . . ?
C14 C15 C20 C19 -178.53(12) . . . . ?
C15 C14 C1 S1 -72.99(14) . . . . ?
C15 C14 C1 S2 161.12(10) . . . . ?
C15 C16 C17 C18 -53.18(18) . . . . ?
C15 C20 C19 C18 54.82(18) . . . . ?
C13 C8 C9 C10 -0.6(3) . . . . ?
C13 C12 C11 C10 -1.3(3) . . . . ?
C1 S1 C2 C3 -94.43(12) . . . . ?
C1 S1 C2 C7 86.09(13) . . . . ?
C1 S2 C8 C13 -113.03(13) . . . . ?
C1 S2 C8 C9 72.50(15) . . . . ?
C1 C14 C15 C16 165.15(13) . . . . ?
C1 C14 C15 C20 -73.65(16) . . . . ?
C8 S2 C1 S1 57.84(10) . . . . ?
C8 S2 C1 C14 -176.63(9) . . . . ?
C8 C13 C12 C11 0.0(3) . . . . ?
C8 C9 C10 C11 -0.7(3) . . . . ?
C3 C2 C7 C6 1.0(2) . . . . ?
C3 C4 C5 C6 0.8(3) . . . . ?
C16 C15 C20 C19 -57.63(16) . . . . ?
C16 C17 C18 F2 -71.22(16) . . . . ?
C16 C17 C18 F1 175.00(12) . . . . ?
C16 C17 C18 C19 51.81(19) . . . . ?
C7 C2 C3 C4 0.5(2) . . . . ?
C20 C15 C16 C17 56.68(17) . . . . ?
C20 C19 C18 F2 70.96(17) . . . . ?
C20 C19 C18 F1 -175.88(14) . . . . ?
C20 C19 C18 C17 -52.5(2) . . . . ?
C4 C5 C6 C7 0.7(3) . . . . ?
C12 C13 C8 S2 -173.43(13) . . . . ?
C12 C13 C8 C9 1.0(3) . . . . ?
C12 C11 C10 C9 1.6(3) . . . . ?
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
6.9412 1.0806 1.9500 -0.0484 -0.2086 0.9768
-1.5455 9.5431 0.3825 0.2315 0.9619 0.1455
2.0761 -9.3772 -0.2265 -0.2334 -0.9700 -0.0678
2.1117 0.6745 -7.1973 0.9666 -0.2322 -0.1084
-6.8923 -3.2154 -0.9968 -0.1395 0.0354 -0.9896
-2.3362 -0.7798 7.1518 -0.9696 0.2330 0.0754
