#------------------------------------------------------------------------------
#$Date: 2025-03-07 18:30:27 +0200 (Fri, 07 Mar 2025) $
#$Revision: 298328 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/88/7158869.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_7158869
loop_
_publ_author_name
'Hsueh, Nai-Chen'
'Chang, Meng-Yang'
_publ_section_title
;
 BF3·OEt2-Mediated Nucleophilic Fluorocyclization of Sulfonyl
 3-Methylene-oxabenzocyclooctan-6-ones. Diastereocontrolled Synthesis of
 Benzofused Fluorooxabicyclo[4.2.1]nonanes
;
_journal_name_full               'Organic & Biomolecular Chemistry'
_journal_paper_doi               10.1039/D2OB01459A
_journal_year                    2022
_chemical_formula_moiety         'C22 H25 F O3 S'
_chemical_formula_sum            'C22 H25 F O3 S'
_chemical_formula_weight         388.48
_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             2020-01-01
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_audit_update_record
;
2020-05-11 deposited with the CCDC.	2022-09-08 downloaded from the CCDC.
;
_cell_angle_alpha                114.737(2)
_cell_angle_beta                 100.424(2)
_cell_angle_gamma                104.503(2)
_cell_formula_units_Z            4
_cell_length_a                   10.5216(3)
_cell_length_b                   14.9812(4)
_cell_length_c                   15.0603(3)
_cell_measurement_reflns_used    16189
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      26.8360
_cell_measurement_theta_min      2.1060
_cell_volume                     1974.08(11)
_computing_cell_refinement       'CrysAlisPro 1.171.41.36a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.41.36a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.41.36a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -70.00 -43.00   0.50   21.57    --   10.60 -36.00  37.00   54
  2  ω     12.00  37.00   0.50   21.57    --   10.60  36.00-166.00   50
  3  ω    -98.00 -71.00   0.50   21.57    --  -10.90 -36.00  37.00   54
  4  ω    -47.00 -12.00   0.50   21.57    --  -10.90 -36.00  37.00   70
  5  ω    -78.00  41.00   0.50   21.57    --   10.60 -57.00 -30.00  238
  6  ω    -16.00  13.00   0.50   21.57    --   10.60  82.00  60.00   58
  7  ω     -2.00  25.00   0.50   21.57    --   10.60  82.00 -90.00   54
  8  ω     42.00  99.00   0.50   21.57    --   10.60  82.00-120.00  114
  9  ω     48.00  75.00   0.50   21.57    --   10.60  82.00  60.00   54
 10  ω    -11.00  98.00   0.50   21.57    --   10.60  82.00 150.00  218
 11  ω    -12.00  17.00   0.50   21.57    --   10.60  82.00-120.00   58
 12  ω     -4.00  30.00   0.50   21.57    --   10.60  82.00  90.00   68
 13  ω    -19.00  36.00   0.50   21.57    --   10.60  57.00 150.00  110
 14  ω     52.00  77.00   0.50   21.57    --   10.60  57.00 150.00   50
 15  ω    -10.00  74.00   0.50   21.57    --   10.60  82.00 -60.00  168
 16  ω    -26.00  77.00   0.50   21.57    --  -10.90  82.00-180.00  206
 17  ω    -33.00  -6.00   0.50   21.57    --  -10.90 -77.00   0.00   54
 18  ω    -42.00 -17.00   0.50   21.57    --  -10.90 -77.00 -60.00   50
 19  ω    -44.00 -16.00   0.50   21.57    --  -10.90 -77.00 -30.00   56
 20  ω    -68.00  17.00   0.50   21.57    --  -10.90 -82.00-120.00  170
 21  ω    -92.00 -61.00   0.50   21.57    --  -10.90 -77.00 -60.00   62
 22  ω    -10.00  15.00   0.50   21.57    --  -10.90  36.00-166.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro II AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0200704000
_diffrn_orient_matrix_UB_12      -0.0369738000
_diffrn_orient_matrix_UB_13      0.0111404000
_diffrn_orient_matrix_UB_21      0.0528405000
_diffrn_orient_matrix_UB_22      0.0052792000
_diffrn_orient_matrix_UB_23      -0.0228045000
_diffrn_orient_matrix_UB_31      0.0471829000
_diffrn_orient_matrix_UB_32      0.0417200000
_diffrn_orient_matrix_UB_33      0.0486036000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0422
_diffrn_reflns_av_unetI/netI     0.0492
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.943
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            33783
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.076
_diffrn_reflns_theta_min         2.114
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.192
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57917
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.36a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_description       block
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.463
_refine_diff_density_min         -0.462
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     493
_refine_ls_number_reflns         8215
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0432
_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)+(0.0613P)²+0.1245P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1083
_refine_ls_wR_factor_ref         0.1150
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6292
_reflns_number_total             8215
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ob01459a2.cif
_cod_data_source_block           exp_256
_cod_depositor_comments
;

2025-03-06
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_weight         194.24
_cod_original_formula_moiety         '0.5(C22 H25 F O3 S)'
_cod_original_formula_units_Z            8
_cod_original_cell_volume        1974.08(9)
_cod_original_formula_sum        'C11 H12.50 F0.50 O1.50 S0.50'
_cod_database_code               7158869
_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.
;
_diffrn_oxdiff_digest_frames
;
011cfcb5ccf321f6041f735e120babbcce00025f46d
;
_diffrn_oxdiff_digest_hkl
;
0113b03b133e910161275d71d0324faedf3f93
;
_reflns_odcompleteness_completeness 99.22
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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.a Ternary CH refined with riding coordinates:
 C7(H7), C8(H8), C29(H29), C30(H30)
2.b Secondary CH2 refined with riding coordinates:
 C9(H9B,H9A), C11(H11B,H11A), C12(H12B,H12A), C31(H31B,H31A), C33(H33B,H33A),
 C34(H34A,H34B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C14(H14), C15(H15), C17(H17), C18(H18),
 C24(H24), C25(H25), C26(H26), C27(H27), C36(H36), C37(H37), C39(H39), C40(H40)
2.d Idealised Me refined as rotating group:
 C20(H20C,H20B,H20A), C21(H21B,H21A,H21C), C22(H22A,H22C,H22B), C42(H42A,H42C,
 H42B), C43(H43B,H43A,H43C), C44(H44B,H44A,H44C)
;
_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 1.278
_oxdiff_exptl_absorpt_empirical_full_min 0.645
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 0.54857(4) 0.55114(3) 0.68471(3) 0.02058(12) Uani 1 1 d . . . . .
F1 F 0.10770(10) 0.58278(7) 0.61626(7) 0.0308(2) Uani 1 1 d . . . . .
O1 O 0.08594(12) 0.33827(9) 0.61493(9) 0.0305(3) Uani 1 1 d . . . . .
O2 O 0.55348(12) 0.63410(8) 0.65886(8) 0.0255(3) Uani 1 1 d . . . . .
O3 O 0.61696(12) 0.47986(9) 0.63944(8) 0.0257(3) Uani 1 1 d . . . . .
C1 C 0.11662(18) 0.26505(14) 0.53623(13) 0.0275(4) Uani 1 1 d . . . . .
C2 C 0.0467(2) 0.15957(14) 0.50413(14) 0.0346(5) Uani 1 1 d . . . . .
H2 H -0.021111 0.140709 0.531671 0.042 Uiso 1 1 calc R . . . .
C3 C 0.0780(2) 0.08264(15) 0.43122(15) 0.0397(5) Uani 1 1 d . . . . .
H3 H 0.031429 0.011925 0.410077 0.048 Uiso 1 1 calc R . . . .
C4 C 0.1776(2) 0.10982(14) 0.38950(14) 0.0359(5) Uani 1 1 d . . . . .
H4 H 0.197818 0.057810 0.339830 0.043 Uiso 1 1 calc R . . . .
C5 C 0.24737(19) 0.21554(13) 0.42236(13) 0.0284(4) Uani 1 1 d . . . . .
H5 H 0.314398 0.233658 0.393935 0.034 Uiso 1 1 calc R . . . .
C6 C 0.21984(17) 0.29521(13) 0.49667(12) 0.0234(4) Uani 1 1 d . . . . .
C7 C 0.30194(17) 0.40968(12) 0.53296(12) 0.0213(4) Uani 1 1 d . . . . .
H7 H 0.373550 0.413904 0.499772 0.026 Uiso 1 1 calc R . . . .
C8 C 0.37148(17) 0.47356(13) 0.65325(12) 0.0207(4) Uani 1 1 d . . . . .
H8 H 0.367438 0.424154 0.680390 0.025 Uiso 1 1 calc R . . . .
C9 C 0.28645(17) 0.54111(14) 0.69692(12) 0.0252(4) Uani 1 1 d . . . . .
H9B H 0.259813 0.530908 0.751365 0.030 Uiso 1 1 calc R . . . .
H9A H 0.338948 0.615448 0.724217 0.030 Uiso 1 1 calc R . . . .
C10 C 0.15896(18) 0.50134(13) 0.60410(13) 0.0259(4) Uani 1 1 d . . . . .
C11 C 0.04003(19) 0.41244(14) 0.59515(14) 0.0297(4) Uani 1 1 d . . . . .
H11B H -0.006348 0.442240 0.643900 0.036 Uiso 1 1 calc R . . . .
H11A H -0.026876 0.375787 0.526152 0.036 Uiso 1 1 calc R . . . .
C12 C 0.21201(17) 0.46979(13) 0.51252(12) 0.0235(4) Uani 1 1 d . . . . .
H12B H 0.266686 0.531335 0.510832 0.028 Uiso 1 1 calc R . . . .
H12A H 0.136048 0.424800 0.447840 0.028 Uiso 1 1 calc R . . . .
C13 C 0.61362(17) 0.60701(12) 0.81980(12) 0.0194(4) Uani 1 1 d . . . . .
C14 C 0.65845(18) 0.54819(13) 0.85988(12) 0.0243(4) Uani 1 1 d . . . . .
H14 H 0.656180 0.481547 0.815918 0.029 Uiso 1 1 calc R . . . .
C15 C 0.70649(18) 0.58918(13) 0.96545(13) 0.0260(4) Uani 1 1 d . . . . .
H15 H 0.737371 0.549777 0.992243 0.031 Uiso 1 1 calc R . . . .
C16 C 0.70981(17) 0.68885(12) 1.03325(12) 0.0201(4) Uani 1 1 d . . . . .
C17 C 0.66377(17) 0.74613(12) 0.99086(12) 0.0226(4) Uani 1 1 d . . . . .
H17 H 0.664897 0.812473 1.034562 0.027 Uiso 1 1 calc R . . . .
C18 C 0.61599(17) 0.70619(12) 0.88428(12) 0.0219(4) Uani 1 1 d . . . . .
H18 H 0.586162 0.745518 0.856895 0.026 Uiso 1 1 calc R . . . .
C19 C 0.76443(18) 0.72975(13) 1.14977(12) 0.0237(4) Uani 1 1 d . . . . .
C20 C 0.9196(2) 0.74814(17) 1.18123(14) 0.0423(5) Uani 1 1 d . . . . .
H20C H 0.932716 0.683211 1.143438 0.063 Uiso 1 1 calc GR . . . .
H20B H 0.954462 0.772443 1.253987 0.063 Uiso 1 1 calc GR . . . .
H20A H 0.968741 0.800286 1.165959 0.063 Uiso 1 1 calc GR . . . .
C21 C 0.7465(2) 0.83307(13) 1.21199(13) 0.0332(5) Uani 1 1 d . . . . .
H21B H 0.777579 0.854028 1.284176 0.050 Uiso 1 1 calc GR . . . .
H21A H 0.650348 0.823888 1.190819 0.050 Uiso 1 1 calc GR . . . .
H21C H 0.800358 0.886613 1.200319 0.050 Uiso 1 1 calc GR . . . .
C22 C 0.6861(2) 0.64861(14) 1.17572(14) 0.0389(5) Uani 1 1 d . . . . .
H22A H 0.716081 0.676353 1.249266 0.058 Uiso 1 1 calc GR . . . .
H22C H 0.704506 0.585027 1.143129 0.058 Uiso 1 1 calc GR . . . .
H22B H 0.588276 0.633340 1.151130 0.058 Uiso 1 1 calc GR . . . .
S2 S 0.40526(5) 0.91799(3) 0.80763(3) 0.02224(12) Uani 1 1 d . . . . .
F2 F -0.00473(11) 0.97277(9) 0.86775(8) 0.0425(3) Uani 1 1 d . . . . .
O4 O -0.02001(13) 0.70632(9) 0.80042(9) 0.0349(3) Uani 1 1 d . . . . .
O5 O 0.42551(12) 1.02867(8) 0.86203(8) 0.0266(3) Uani 1 1 d . . . . .
O6 O 0.51024(12) 0.88329(9) 0.84225(9) 0.0293(3) Uani 1 1 d . . . . .
C23 C 0.06960(19) 0.69361(14) 0.87022(13) 0.0293(4) Uani 1 1 d . . . . .
C24 C 0.0227(2) 0.60060(14) 0.87356(15) 0.0357(5) Uani 1 1 d . . . . .
H24 H -0.067017 0.552373 0.833394 0.043 Uiso 1 1 calc R . . . .
C25 C 0.1083(2) 0.57912(15) 0.93610(16) 0.0395(5) Uani 1 1 d . . . . .
H25 H 0.076271 0.516542 0.938271 0.047 Uiso 1 1 calc R . . . .
C26 C 0.2420(2) 0.65052(15) 0.99575(15) 0.0374(5) Uani 1 1 d . . . . .
H26 H 0.299854 0.636521 1.038512 0.045 Uiso 1 1 calc R . . . .
C27 C 0.2887(2) 0.74300(14) 0.99120(13) 0.0316(4) Uani 1 1 d . . . . .
H27 H 0.378755 0.790659 1.031246 0.038 Uiso 1 1 calc R . . . .
C28 C 0.20485(19) 0.76654(13) 0.92847(12) 0.0256(4) Uani 1 1 d . . . . .
C29 C 0.26053(18) 0.86695(12) 0.92342(12) 0.0232(4) Uani 1 1 d . . . . .
H29 H 0.358626 0.904583 0.965938 0.028 Uiso 1 1 calc R . . . .
C30 C 0.24502(17) 0.84357(13) 0.80945(12) 0.0226(4) Uani 1 1 d . . . . .
H30 H 0.223439 0.768103 0.765121 0.027 Uiso 1 1 calc R . . . .
C31 C 0.12345(18) 0.87365(14) 0.77408(13) 0.0282(4) Uani 1 1 d . . . . .
H31B H 0.156301 0.935676 0.766345 0.034 Uiso 1 1 calc R . . . .
H31A H 0.056741 0.816015 0.708811 0.034 Uiso 1 1 calc R . . . .
C32 C 0.0593(2) 0.89614(14) 0.86036(14) 0.0319(4) Uani 1 1 d . . . . .
C33 C -0.0558(2) 0.79861(15) 0.84019(15) 0.0381(5) Uani 1 1 d . . . . .
H33B H -0.074427 0.810063 0.904078 0.046 Uiso 1 1 calc R . . . .
H33A H -0.139800 0.787148 0.790978 0.046 Uiso 1 1 calc R . . . .
C34 C 0.18063(19) 0.94061(13) 0.95724(13) 0.0298(4) Uani 1 1 d . . . . .
H34A H 0.149217 0.938599 1.013324 0.036 Uiso 1 1 calc R . . . .
H34B H 0.237260 1.012760 0.979013 0.036 Uiso 1 1 calc R . . . .
C35 C 0.38044(18) 0.88009(13) 0.67580(12) 0.0215(4) Uani 1 1 d . . . . .
C36 C 0.39756(18) 0.78815(13) 0.61306(13) 0.0260(4) Uani 1 1 d . . . . .
H36 H 0.420267 0.746132 0.639621 0.031 Uiso 1 1 calc R . . . .
C37 C 0.38046(18) 0.75965(13) 0.51041(13) 0.0268(4) Uani 1 1 d . . . . .
H37 H 0.391251 0.697634 0.468204 0.032 Uiso 1 1 calc R . . . .
C38 C 0.34752(17) 0.82127(13) 0.46856(12) 0.0212(4) Uani 1 1 d . . . . .
C39 C 0.33022(18) 0.91296(13) 0.53320(13) 0.0241(4) Uani 1 1 d . . . . .
H39 H 0.307747 0.955213 0.506872 0.029 Uiso 1 1 calc R . . . .
C40 C 0.34590(18) 0.94248(13) 0.63621(13) 0.0254(4) Uani 1 1 d . . . . .
H40 H 0.333309 1.003668 0.678343 0.030 Uiso 1 1 calc R . . . .
C41 C 0.33273(17) 0.78717(13) 0.35458(12) 0.0231(4) Uani 1 1 d . . . . .
C42 C 0.46843(19) 0.77519(14) 0.33628(13) 0.0316(4) Uani 1 1 d . . . . .
H42A H 0.544247 0.841432 0.380099 0.047 Uiso 1 1 calc GR . . . .
H42C H 0.460276 0.754113 0.265265 0.047 Uiso 1 1 calc GR . . . .
H42B H 0.485279 0.722557 0.352088 0.047 Uiso 1 1 calc GR . . . .
C43 C 0.21291(18) 0.67996(13) 0.28743(12) 0.0276(4) Uani 1 1 d . . . . .
H43B H 0.127903 0.687312 0.297754 0.041 Uiso 1 1 calc GR . . . .
H43A H 0.231184 0.629680 0.306565 0.041 Uiso 1 1 calc GR . . . .
H43C H 0.204707 0.655839 0.215965 0.041 Uiso 1 1 calc GR . . . .
C44 C 0.30341(19) 0.86630(13) 0.32296(13) 0.0292(4) Uani 1 1 d . . . . .
H44B H 0.293849 0.840970 0.251160 0.044 Uiso 1 1 calc GR . . . .
H44A H 0.378882 0.933174 0.363822 0.044 Uiso 1 1 calc GR . . . .
H44C H 0.219070 0.874538 0.334024 0.044 Uiso 1 1 calc GR . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O2 S1 C8 108.85(7) . . ?
O2 S1 C13 109.18(7) . . ?
O3 S1 O2 118.68(7) . . ?
O3 S1 C8 107.59(7) . . ?
O3 S1 C13 108.14(7) . . ?
C13 S1 C8 103.32(7) . . ?
C1 O1 C11 117.33(12) . . ?
O1 C1 C6 122.35(15) . . ?
C2 C1 O1 116.42(16) . . ?
C2 C1 C6 121.04(16) . . ?
C3 C2 C1 119.82(18) . . ?
C4 C3 C2 120.48(18) . . ?
C3 C4 C5 119.29(18) . . ?
C4 C5 C6 121.77(17) . . ?
C1 C6 C7 122.42(15) . . ?
C5 C6 C1 117.57(16) . . ?
C5 C6 C7 120.01(15) . . ?
C6 C7 C8 111.49(12) . . ?
C6 C7 C12 113.54(14) . . ?
C12 C7 C8 102.87(12) . . ?
C7 C8 S1 109.46(10) . . ?
C9 C8 S1 112.64(11) . . ?
C9 C8 C7 107.14(12) . . ?
C10 C9 C8 104.13(12) . . ?
F1 C10 C9 110.00(13) . . ?
F1 C10 C11 105.49(13) . . ?
F1 C10 C12 111.29(13) . . ?
C11 C10 C9 111.86(14) . . ?
C12 C10 C9 104.27(13) . . ?
C12 C10 C11 114.02(14) . . ?
O1 C11 C10 112.43(14) . . ?
C10 C12 C7 102.74(12) . . ?
C14 C13 S1 118.37(12) . . ?
C14 C13 C18 120.92(14) . . ?
C18 C13 S1 120.68(12) . . ?
C15 C14 C13 119.43(15) . . ?
C14 C15 C16 121.41(15) . . ?
C15 C16 C19 118.77(14) . . ?
C17 C16 C15 117.95(14) . . ?
C17 C16 C19 123.28(14) . . ?
C16 C17 C18 121.36(14) . . ?
C13 C18 C17 118.93(15) . . ?
C16 C19 C20 108.81(13) . . ?
C21 C19 C16 112.15(13) . . ?
C21 C19 C20 108.33(15) . . ?
C21 C19 C22 108.16(14) . . ?
C22 C19 C16 109.59(14) . . ?
C22 C19 C20 109.77(15) . . ?
O5 S2 C30 108.38(7) . . ?
O5 S2 C35 108.18(7) . . ?
O6 S2 O5 118.69(7) . . ?
O6 S2 C30 107.62(7) . . ?
O6 S2 C35 108.14(7) . . ?
C35 S2 C30 105.01(8) . . ?
C23 O4 C33 117.60(14) . . ?
O4 C23 C28 122.19(15) . . ?
C24 C23 O4 116.63(17) . . ?
C24 C23 C28 120.98(17) . . ?
C25 C24 C23 120.23(18) . . ?
C24 C25 C26 120.07(17) . . ?
C25 C26 C27 119.39(18) . . ?
C26 C27 C28 121.79(18) . . ?
C23 C28 C29 122.12(16) . . ?
C27 C28 C23 117.53(16) . . ?
C27 C28 C29 120.34(16) . . ?
C28 C29 C30 111.53(13) . . ?
C28 C29 C34 113.84(14) . . ?
C34 C29 C30 102.79(13) . . ?
C29 C30 S2 108.62(11) . . ?
C31 C30 S2 112.78(11) . . ?
C31 C30 C29 106.96(12) . . ?
C32 C31 C30 104.16(13) . . ?
F2 C32 C31 110.42(14) . . ?
F2 C32 C33 105.69(14) . . ?
F2 C32 C34 110.53(14) . . ?
C33 C32 C31 112.10(15) . . ?
C34 C32 C31 104.38(15) . . ?
C34 C32 C33 113.81(16) . . ?
O4 C33 C32 111.92(14) . . ?
C32 C34 C29 102.99(13) . . ?
C36 C35 S2 119.27(13) . . ?
C36 C35 C40 120.49(15) . . ?
C40 C35 S2 120.23(12) . . ?
C37 C36 C35 119.15(15) . . ?
C36 C37 C38 121.79(15) . . ?
C37 C38 C39 117.85(14) . . ?
C37 C38 C41 119.67(14) . . ?
C39 C38 C41 122.47(14) . . ?
C40 C39 C38 121.21(15) . . ?
C35 C40 C39 119.49(15) . . ?
C38 C41 C42 108.87(14) . . ?
C43 C41 C38 108.26(13) . . ?
C43 C41 C42 109.19(13) . . ?
C44 C41 C38 112.75(13) . . ?
C44 C41 C42 108.62(14) . . ?
C44 C41 C43 109.10(14) . . ?
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 1.4420(11) . ?
S1 O3 1.4408(11) . ?
S1 C8 1.7838(17) . ?
S1 C13 1.7584(16) . ?
F1 C10 1.4111(18) . ?
O1 C1 1.3928(19) . ?
O1 C11 1.432(2) . ?
C1 C2 1.386(2) . ?
C1 C6 1.397(2) . ?
C2 C3 1.380(3) . ?
C3 C4 1.378(3) . ?
C4 C5 1.387(2) . ?
C5 C6 1.390(2) . ?
C6 C7 1.513(2) . ?
C7 C8 1.566(2) . ?
C7 C12 1.534(2) . ?
C8 C9 1.538(2) . ?
C9 C10 1.527(2) . ?
C10 C11 1.520(2) . ?
C10 C12 1.517(2) . ?
C13 C14 1.383(2) . ?
C13 C18 1.384(2) . ?
C14 C15 1.377(2) . ?
C15 C16 1.399(2) . ?
C16 C17 1.390(2) . ?
C16 C19 1.531(2) . ?
C17 C18 1.393(2) . ?
C19 C20 1.533(2) . ?
C19 C21 1.518(2) . ?
C19 C22 1.524(2) . ?
S2 O5 1.4453(11) . ?
S2 O6 1.4380(12) . ?
S2 C30 1.7852(17) . ?
S2 C35 1.7685(16) . ?
F2 C32 1.4460(19) . ?
O4 C23 1.389(2) . ?
O4 C33 1.436(2) . ?
C23 C24 1.382(2) . ?
C23 C28 1.398(2) . ?
C24 C25 1.376(3) . ?
C25 C26 1.384(3) . ?
C26 C27 1.384(2) . ?
C27 C28 1.389(2) . ?
C28 C29 1.511(2) . ?
C29 C30 1.569(2) . ?
C29 C34 1.528(2) . ?
C30 C31 1.538(2) . ?
C31 C32 1.524(2) . ?
C32 C33 1.517(3) . ?
C32 C34 1.513(2) . ?
C35 C36 1.385(2) . ?
C35 C40 1.385(2) . ?
C36 C37 1.383(2) . ?
C37 C38 1.392(2) . ?
C38 C39 1.392(2) . ?
C38 C41 1.537(2) . ?
C39 C40 1.388(2) . ?
C41 C42 1.541(2) . ?
C41 C43 1.535(2) . ?
C41 C44 1.526(2) . ?
