#------------------------------------------------------------------------------
#$Date: 2024-01-06 08:14:26 +0100 (sáb 06 de ene de 2024) $
#$Revision: 288720 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/01/1570176.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_1570176
loop_
_publ_author_name
'Zhang, Ying'
'Yang, Jimin'
'Ruan, Yu-Long'
'Liao, Ling'
'Ma, Chuang'
'Xue, Xiao-Song'
'Yu, Jin-Sheng'
_publ_section_title
;
 Nickel-catalysed asymmetric hydromonofluoromethylation of 1,3-enynes for
 enantioselective construction of monofluoromethyl-tethered chiral
 allenes.
;
_journal_issue                   44
_journal_name_full               'Chemical science'
_journal_page_first              12676
_journal_page_last               12683
_journal_paper_doi               10.1039/d3sc04474b
_journal_volume                  14
_journal_year                    2023
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C24 H20 F2 O4 S2'
_chemical_formula_sum            'C24 H20 F2 O4 S2'
_chemical_formula_weight         474.52
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-06-27
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-06-27 deposited with the CCDC.	2023-10-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.4390(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.1305(2)
_cell_length_b                   10.80990(10)
_cell_length_c                   23.0760(3)
_cell_measurement_reflns_used    16708
_cell_measurement_temperature    297.96(14)
_cell_measurement_theta_max      74.1870
_cell_measurement_theta_min      3.8710
_cell_volume                     2258.43(6)
_computing_cell_refinement       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      297.96(14)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -24.00  86.00   1.00    1.00    --    0.00  19.00 120.00  110
  2  ω     13.00  55.00   1.00    1.00    --    0.00  77.00 -30.00   42
  3  ω    -16.00  22.00   1.00    1.00    --    0.00  37.00 -90.00   38
  4  ω    -16.00  20.00   1.00    1.00    --    0.00  37.00-120.00   36
  5  ω    -56.00  18.00   1.00    1.00    --    0.00 -37.00 -30.00   74
  6  ω     58.00  88.00   1.00    1.00    --    0.00  37.00-120.00   30
  7  ω     31.00  87.00   1.00    1.00    --    0.00  37.00 -90.00   56
  8  ω    -82.00  18.00   1.00    1.00    --    0.00 -57.00 -60.00  100
  9  ω    -30.00  22.00   1.00    1.00    --    0.00  77.00 150.00   52
 10  ω     36.00  86.00   1.00    1.00    --    0.00  77.00 150.00   50
 11  ω    -30.00   0.00   1.00    1.00    --    0.00  77.00 -30.00   30
 12  ω     63.00  89.00   1.00    2.00    --   95.80  82.00-158.05   26
 13  ω     72.00  98.00   1.00    2.00    --   95.80  56.00 -34.72   26
 14  ω    150.00 176.00   1.00    2.00    --   95.80  82.00-158.05   26
 15  ω    160.00 185.00   1.00    2.00    --   95.80  72.00  53.06   25
 16  ω     67.00  92.00   1.00    2.00    --   95.80  72.00  53.06   25
 17  ω     74.00 185.00   1.00    2.00    --   95.80  53.00-122.78  111
 18  ω     75.00 109.00   1.00    2.00    --   95.80  43.00-161.33   34
 19  ω     63.00  89.00   1.00    2.00    --   95.80  82.00 120.00   26
 20  ω     65.00  91.00   1.00    2.00    --   95.80  76.00 -11.07   26
 21  ω     87.00 126.00   1.00    2.00    --   95.80 -82.00   0.00   39
 22  ω     66.00  92.00   1.00    2.00    --   95.80  77.00-120.00   26
 23  ω     63.00  89.00   1.00    2.00    --   95.80  82.00   0.00   26
 24  ω     72.00 184.00   1.00    2.00    --   95.80  61.00 150.00  112
 25  ω     63.00  88.00   1.00    2.00    --   95.80  82.00 -60.00   25
 26  ω     63.00  89.00   1.00    2.00    --   95.80  82.00 150.00   26
 27  ω     65.00  90.00   1.00    2.00    --   95.80  77.00 -30.00   25
 28  ω    114.00 140.00   1.00    2.00    --   95.80  77.00 -30.00   26
 29  ω     65.00  90.00   1.00    2.00    --   95.80  77.00  30.00   25
 30  ω     65.00  91.00   1.00    2.00    --   95.80  82.00-150.00   26
 31  ω     65.00  91.00   1.00    2.00    --   95.80  77.00-180.00   26
 32  ω    143.00 182.00   1.00    2.00    --   95.80  63.00  39.28   39
 33  ω     69.00 185.00   1.00    2.00    --   95.80  67.00 124.55  116
 34  ω     75.00 104.00   1.00    2.00    --   95.80  45.00 -90.00   29
 35  ω     65.00  91.00   1.00    2.00    --   95.80  77.00 -90.00   26
 36  ω     65.00  90.00   1.00    2.00    --   95.80  77.00 120.00   25
 37  ω    110.00 140.00   1.00    2.00    --   95.80  77.00  60.00   30
 38  ω    140.00 168.00   1.00    2.00    --   95.80  45.00 -90.00   28
 39  ω     71.00  97.00   1.00    2.00    --   95.80  61.00   0.00   26
 40  ω     65.00  91.00   1.00    2.00    --   95.80  77.00  90.00   26
 41  ω     70.00 126.00   1.00    2.00    --   95.80  63.00  39.28   56
 42  ω     63.00  88.00   1.00    2.00    --   95.80  82.00  60.00   25
 43  ω     65.00 104.00   1.00    2.00    --   95.80  77.00  60.00   39
 44  ω     71.00  96.00   1.00    2.00    --   95.80  61.00 -30.00   25
 45  ω     65.00  91.00   1.00    2.00    --   95.80  77.00 150.00   26
 46  ω     64.00  90.00   1.00    2.00    --   95.80  82.00 -90.00   26
 47  ω     75.00 158.00   1.00    2.00    --   95.80  45.00-150.00   83
 48  ω     75.00 108.00   1.00    2.00    --   95.80  45.00 -60.00   33
 49  ω    116.00 146.00   1.00    2.00    --   95.80  45.00 -60.00   30
 50  ω     75.00 101.00   1.00    2.00    --   95.80  45.00 120.00   26
 51  ω     63.00  89.00   1.00    2.00    --   95.80  82.00-180.00   26
 52  ω     76.00 127.00   1.00    2.00    --   95.80  45.00 -30.00   51
 53  ω      8.00 120.00   1.00    2.00    --   95.80 -61.00 150.00  112
 54  ω     65.00  90.00   1.00    2.00    --   95.80  77.00 -60.00   25
 55  ω     75.00 100.00   1.00    2.00    --   95.80  45.00-120.00   25
 56  ω     71.00 173.00   1.00    2.00    --   95.80  61.00  60.00  102
 57  ω      7.00 120.00   1.00    2.00    --   95.80 -61.00 -60.00  113
 58  ω     63.00  88.00   1.00    2.00    --   95.80  82.00-120.00   25
 59  ω    160.00 185.00   1.00    2.00    --   95.80  82.00-120.00   25
 60  ω     63.00  89.00   1.00    2.00    --   95.80  82.00  90.00   26
 61  ω     19.00 128.00   1.00    2.00    --   95.80 -82.00 150.00  109
 62  ω     71.00 110.00   1.00    2.00    --   95.80 -82.00  60.00   39
 63  ω    115.00 185.00   1.00    2.00    --   95.80  82.00-150.00   70
 64  ω     10.00 127.00   1.00    2.00    --   95.80 -82.00 -60.00  117
 65  ω     69.00  95.00   1.00    2.00    --   95.80  70.00 150.26   26
 66  ω    140.00 165.00   1.00    2.00    --   95.80  43.00-161.33   25
 67  ω     75.00 168.00   1.00    2.00    --   95.80  46.00  32.25   93
 68  ω     74.00 183.00   1.00    2.00    --   95.80  49.00   0.17  109
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0093381000
_diffrn_orient_matrix_UB_12      -0.0465977000
_diffrn_orient_matrix_UB_13      -0.0624648000
_diffrn_orient_matrix_UB_21      -0.0432577000
_diffrn_orient_matrix_UB_22      0.1295177000
_diffrn_orient_matrix_UB_23      -0.0242329000
_diffrn_orient_matrix_UB_31      0.1644554000
_diffrn_orient_matrix_UB_32      0.0367936000
_diffrn_orient_matrix_UB_33      0.0062097000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0811
_diffrn_reflns_av_unetI/netI     0.0523
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            52769
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.048
_diffrn_reflns_theta_max         67.048
_diffrn_reflns_theta_min         3.864
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.537
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.13808
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
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    1.396
_exptl_crystal_description       block
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.275
_refine_diff_density_min         -0.170
_refine_diff_density_rms         0.036
_refine_ls_abs_structure_details
;
 Flack x determined using 3120 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.009(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     579
_refine_ls_number_reflns         8033
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0359
_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)+(0.0524P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0942
_refine_ls_wR_factor_ref         0.0968
_reflns_Friedel_coverage         0.889
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                7268
_reflns_number_total             8033
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc04474b2.cif
_cod_data_source_block           exp_3367
_cod_depositor_comments
'Adding full bibliography for 1570174--1570176.cif.'
_cod_database_code               1570176
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.558
_shelx_estimated_absorpt_t_min   0.415
_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 Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C34(H34A,H34B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C7(H7), C13(H13), C14(H14), C15(H15),
 C16(H16), C17(H17), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C25(H25),
  C26(H26), C28(H28), C29(H29), C31(H31), C37(H37), C38(H38), C39(H39),
 C40(H40), C41(H41), C43(H43), C44(H44), C45(H45), C46(H46), C47(H47)
2.c Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C48(H48A,H48B,H48C)
;
_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 5.062
_oxdiff_exptl_absorpt_empirical_full_min 0.487
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -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 0.26728(9) 0.74277(7) -0.43272(3) 0.0429(2) Uani 1 1 d . . . . .
S2 S 0.04952(10) 0.61415(8) -0.36244(3) 0.0521(2) Uani 1 1 d . . . . .
F1 F -0.3870(4) 0.5747(3) -0.80790(13) 0.1054(10) Uani 1 1 d . . . . .
F2 F 0.2641(2) 0.50784(16) -0.40716(7) 0.0500(4) Uani 1 1 d . . . . .
O1 O 0.1710(3) 0.8253(2) -0.46805(11) 0.0612(7) Uani 1 1 d . . . . .
O2 O 0.3294(3) 0.7787(2) -0.37516(9) 0.0594(7) Uani 1 1 d . . . . .
O3 O -0.0303(3) 0.7270(3) -0.37193(11) 0.0722(8) Uani 1 1 d . . . . .
O4 O -0.0291(3) 0.4996(3) -0.36316(11) 0.0729(8) Uani 1 1 d . . . . .
C1 C -0.1682(4) 0.5573(3) -0.66707(15) 0.0565(9) Uani 1 1 d . . . . .
H1 H -0.162197 0.510655 -0.632983 0.068 Uiso 1 1 calc R U . . .
C2 C -0.2769(5) 0.5316(4) -0.71261(18) 0.0646(10) Uani 1 1 d . . . . .
H2 H -0.345119 0.468839 -0.709599 0.078 Uiso 1 1 calc R U . . .
C3 C -0.2818(5) 0.6015(4) -0.76276(17) 0.0668(11) Uani 1 1 d . . . . .
C4 C -0.1841(5) 0.6942(4) -0.76897(17) 0.0699(11) Uani 1 1 d . . . . .
H4 H -0.188695 0.738653 -0.803647 0.084 Uiso 1 1 calc R U . . .
C5 C -0.0783(5) 0.7202(3) -0.72244(14) 0.0585(9) Uani 1 1 d . . . . .
H5 H -0.012616 0.784942 -0.725404 0.070 Uiso 1 1 calc R U . . .
C6 C -0.0678(4) 0.6519(3) -0.67142(13) 0.0463(8) Uani 1 1 d . . . . .
C7 C 0.0526(4) 0.6785(3) -0.62384(14) 0.0517(8) Uani 1 1 d . . . . .
H7 H 0.107697 0.749941 -0.627107 0.062 Uiso 1 1 calc R U . . .
C8 C 0.0878(4) 0.6099(3) -0.57761(14) 0.0505(8) Uani 1 1 d . . . . .
C9 C 0.1246(4) 0.5389(3) -0.53246(13) 0.0473(8) Uani 1 1 d . . . . .
C10 C 0.0558(4) 0.5624(3) -0.47714(13) 0.0489(8) Uani 1 1 d . . . . .
H10A H 0.004612 0.487891 -0.467693 0.059 Uiso 1 1 calc R U . . .
H10B H -0.017730 0.627090 -0.485053 0.059 Uiso 1 1 calc R U . . .
C11 C 0.1618(3) 0.5997(3) -0.42398(12) 0.0413(7) Uani 1 1 d . . . . .
C12 C 0.4123(4) 0.6966(3) -0.47085(14) 0.0471(8) Uani 1 1 d . . . . .
C13 C 0.4091(4) 0.7279(4) -0.52917(14) 0.0610(10) Uani 1 1 d . . . . .
H13 H 0.331449 0.773682 -0.548453 0.073 Uiso 1 1 calc R U . . .
C14 C 0.5258(6) 0.6886(5) -0.55820(19) 0.0838(15) Uani 1 1 d . . . . .
H14 H 0.527073 0.708867 -0.597306 0.101 Uiso 1 1 calc R U . . .
C15 C 0.6391(6) 0.6198(6) -0.5288(2) 0.0925(16) Uani 1 1 d . . . . .
H15 H 0.715014 0.592342 -0.548835 0.111 Uiso 1 1 calc R U . . .
C16 C 0.6425(5) 0.5915(5) -0.4717(2) 0.0803(13) Uani 1 1 d . . . . .
H16 H 0.720860 0.546165 -0.452580 0.096 Uiso 1 1 calc R U . . .
C17 C 0.5289(4) 0.6303(4) -0.44180(18) 0.0604(9) Uani 1 1 d . . . . .
H17 H 0.530927 0.611792 -0.402344 0.072 Uiso 1 1 calc R U . . .
C18 C 0.1708(4) 0.6223(4) -0.29672(13) 0.0519(8) Uani 1 1 d . . . . .
C19 C 0.2513(5) 0.5191(4) -0.27619(15) 0.0647(10) Uani 1 1 d . . . . .
H19 H 0.246532 0.445949 -0.297588 0.078 Uiso 1 1 calc R U . . .
C20 C 0.3390(5) 0.5284(5) -0.22279(17) 0.0748(12) Uani 1 1 d . . . . .
H20 H 0.394021 0.460323 -0.208085 0.090 Uiso 1 1 calc R U . . .
C21 C 0.3462(5) 0.6358(5) -0.19121(17) 0.0746(12) Uani 1 1 d . . . . .
H21 H 0.406670 0.640693 -0.155617 0.089 Uiso 1 1 calc R U . . .
C22 C 0.2645(5) 0.7358(4) -0.21199(15) 0.0686(11) Uani 1 1 d . . . . .
H22 H 0.268210 0.807881 -0.189878 0.082 Uiso 1 1 calc R U . . .
C23 C 0.1765(5) 0.7316(4) -0.26529(15) 0.0604(9) Uani 1 1 d . . . . .
H23 H 0.122417 0.800457 -0.279704 0.072 Uiso 1 1 calc R U . . .
C24 C 0.2244(5) 0.4297(4) -0.53516(16) 0.0643(10) Uani 1 1 d . . . . .
H24A H 0.242715 0.417034 -0.574777 0.096 Uiso 1 1 calc R U . . .
H24B H 0.178332 0.357323 -0.521553 0.096 Uiso 1 1 calc R U . . .
H24C H 0.316294 0.444621 -0.510884 0.096 Uiso 1 1 calc R U . . .
S3 S 0.26670(9) 0.48586(6) 0.05995(3) 0.0429(2) Uani 1 1 d . . . . .
S4 S 0.06103(10) 0.34636(8) 0.13205(3) 0.0494(2) Uani 1 1 d . . . . .
F3 F -0.4525(3) 0.3210(3) -0.29620(13) 0.1074(10) Uani 1 1 d . . . . .
F4 F 0.2773(2) 0.24992(15) 0.08484(7) 0.0490(4) Uani 1 1 d . . . . .
O5 O 0.1681(3) 0.5619(2) 0.02179(11) 0.0600(6) Uani 1 1 d . . . . .
O6 O 0.3209(3) 0.5277(2) 0.11737(10) 0.0593(6) Uani 1 1 d . . . . .
O7 O -0.0307(3) 0.4534(3) 0.12227(12) 0.0667(8) Uani 1 1 d . . . . .
O8 O -0.0051(3) 0.2268(3) 0.13260(11) 0.0687(7) Uani 1 1 d . . . . .
C25 C -0.1886(5) 0.2908(3) -0.16722(15) 0.0572(9) Uani 1 1 d . . . . .
H25 H -0.166930 0.237476 -0.135642 0.069 Uiso 1 1 calc R U . . .
C26 C -0.3077(5) 0.2656(4) -0.20833(17) 0.0672(10) Uani 1 1 d . . . . .
H26 H -0.367403 0.197063 -0.204818 0.081 Uiso 1 1 calc R U . . .
C27 C -0.3352(5) 0.3452(4) -0.25464(17) 0.0707(11) Uani 1 1 d . . . . .
C28 C -0.2522(5) 0.4469(4) -0.26151(17) 0.0710(12) Uani 1 1 d . . . . .
H28 H -0.273567 0.498332 -0.293811 0.085 Uiso 1 1 calc R U . . .
C29 C -0.1344(5) 0.4718(4) -0.21882(15) 0.0583(9) Uani 1 1 d . . . . .
H29 H -0.077577 0.542307 -0.221952 0.070 Uiso 1 1 calc R U . . .
C30 C -0.1004(4) 0.3933(3) -0.17165(14) 0.0487(8) Uani 1 1 d . . . . .
C31 C 0.0292(5) 0.4198(3) -0.12813(15) 0.0546(9) Uani 1 1 d . . . . .
H31 H 0.079982 0.493129 -0.132485 0.066 Uiso 1 1 calc R U . . .
C32 C 0.0786(4) 0.3488(3) -0.08402(14) 0.0523(8) Uani 1 1 d . . . . .
C33 C 0.1265(4) 0.2789(3) -0.03971(14) 0.0500(8) Uani 1 1 d . . . . .
C34 C 0.0627(4) 0.2984(3) 0.01697(14) 0.0529(8) Uani 1 1 d . . . . .
H34A H 0.016532 0.221742 0.026820 0.064 Uiso 1 1 calc R U . . .
H34B H -0.014527 0.360285 0.010243 0.064 Uiso 1 1 calc R U . . .
C35 C 0.1699(3) 0.3385(3) 0.06956(13) 0.0419(7) Uani 1 1 d . . . . .
C36 C 0.4184(4) 0.4418(3) 0.02497(13) 0.0424(7) Uani 1 1 d . . . . .
C37 C 0.4162(4) 0.4609(4) -0.03454(14) 0.0539(9) Uani 1 1 d . . . . .
H37 H 0.336857 0.500732 -0.056151 0.065 Uiso 1 1 calc R U . . .
C38 C 0.5333(5) 0.4198(5) -0.06086(17) 0.0731(12) Uani 1 1 d . . . . .
H38 H 0.534261 0.433035 -0.100627 0.088 Uiso 1 1 calc R U . . .
C39 C 0.6508(5) 0.3585(5) -0.02864(19) 0.0754(12) Uani 1 1 d . . . . .
H39 H 0.728544 0.329153 -0.047146 0.090 Uiso 1 1 calc R U . . .
C40 C 0.6524(4) 0.3413(4) 0.03018(18) 0.0681(10) Uani 1 1 d . . . . .
H40 H 0.731207 0.300585 0.051690 0.082 Uiso 1 1 calc R U . . .
C41 C 0.5370(4) 0.3844(4) 0.05739(15) 0.0538(8) Uani 1 1 d . . . . .
H41 H 0.538893 0.374861 0.097538 0.065 Uiso 1 1 calc R U . . .
C42 C 0.1822(4) 0.3640(3) 0.19773(14) 0.0481(8) Uani 1 1 d . . . . .
C43 C 0.2817(5) 0.2714(4) 0.21648(16) 0.0604(10) Uani 1 1 d . . . . .
H43 H 0.290552 0.201881 0.193459 0.073 Uiso 1 1 calc R U . . .
C44 C 0.3672(5) 0.2839(4) 0.26976(16) 0.0671(11) Uani 1 1 d . . . . .
H44 H 0.436109 0.223249 0.282471 0.081 Uiso 1 1 calc R U . . .
C45 C 0.3518(5) 0.3845(5) 0.30413(16) 0.0697(11) Uani 1 1 d . . . . .
H45 H 0.408249 0.391305 0.340533 0.084 Uiso 1 1 calc R U . . .
C46 C 0.2527(6) 0.4756(5) 0.28483(17) 0.0772(13) Uani 1 1 d . . . . .
H46 H 0.242980 0.544186 0.308353 0.093 Uiso 1 1 calc R U . . .
C47 C 0.1669(5) 0.4671(4) 0.23078(16) 0.0640(10) Uani 1 1 d . . . . .
H47 H 0.100983 0.529545 0.217445 0.077 Uiso 1 1 calc R U . . .
C48 C 0.2315(5) 0.1736(4) -0.04430(17) 0.0679(11) Uani 1 1 d . . . . .
H48A H 0.247744 0.163490 -0.084306 0.102 Uiso 1 1 calc R U . . .
H48B H 0.190263 0.098897 -0.030762 0.102 Uiso 1 1 calc R U . . .
H48C H 0.323789 0.190978 -0.020751 0.102 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_
_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
O1 S1 C11 107.07(15) . . ?
O1 S1 C12 109.86(16) . . ?
O2 S1 O1 120.04(17) . . ?
O2 S1 C11 106.03(14) . . ?
O2 S1 C12 108.00(15) . . ?
C12 S1 C11 104.75(15) . . ?
O3 S2 O4 119.61(18) . . ?
O3 S2 C11 106.03(15) . . ?
O3 S2 C18 110.01(18) . . ?
O4 S2 C11 104.09(16) . . ?
O4 S2 C18 108.17(17) . . ?
C18 S2 C11 108.30(15) . . ?
C2 C1 H1 119.6 . . ?
C2 C1 C6 120.8(3) . . ?
C6 C1 H1 119.6 . . ?
C1 C2 H2 120.9 . . ?
C1 C2 C3 118.2(4) . . ?
C3 C2 H2 120.9 . . ?
F1 C3 C2 118.2(4) . . ?
F1 C3 C4 119.0(4) . . ?
C4 C3 C2 122.8(4) . . ?
C3 C4 H4 120.9 . . ?
C3 C4 C5 118.1(4) . . ?
C5 C4 H4 120.9 . . ?
C4 C5 H5 119.4 . . ?
C4 C5 C6 121.3(4) . . ?
C6 C5 H5 119.4 . . ?
C1 C6 C7 121.7(3) . . ?
C5 C6 C1 118.8(3) . . ?
C5 C6 C7 119.5(3) . . ?
C6 C7 H7 117.4 . . ?
C8 C7 C6 125.3(3) . . ?
C8 C7 H7 117.4 . . ?
C9 C8 C7 178.3(4) . . ?
C8 C9 C10 118.9(3) . . ?
C8 C9 C24 121.8(3) . . ?
C24 C9 C10 119.2(3) . . ?
C9 C10 H10A 108.3 . . ?
C9 C10 H10B 108.3 . . ?
C9 C10 C11 115.8(3) . . ?
H10A C10 H10B 107.4 . . ?
C11 C10 H10A 108.3 . . ?
C11 C10 H10B 108.3 . . ?
S1 C11 S2 111.05(16) . . ?
F2 C11 S1 106.8(2) . . ?
F2 C11 S2 105.34(18) . . ?
F2 C11 C10 111.9(3) . . ?
C10 C11 S1 114.9(2) . . ?
C10 C11 S2 106.4(2) . . ?
C13 C12 S1 119.7(3) . . ?
C17 C12 S1 119.2(3) . . ?
C17 C12 C13 121.1(3) . . ?
C12 C13 H13 120.9 . . ?
C12 C13 C14 118.1(4) . . ?
C14 C13 H13 120.9 . . ?
C13 C14 H14 120.1 . . ?
C15 C14 C13 119.9(4) . . ?
C15 C14 H14 120.1 . . ?
C14 C15 H15 119.2 . . ?
C16 C15 C14 121.6(4) . . ?
C16 C15 H15 119.2 . . ?
C15 C16 H16 120.2 . . ?
C15 C16 C17 119.6(5) . . ?
C17 C16 H16 120.2 . . ?
C12 C17 C16 119.7(4) . . ?
C12 C17 H17 120.2 . . ?
C16 C17 H17 120.2 . . ?
C19 C18 S2 120.1(3) . . ?
C23 C18 S2 118.1(3) . . ?
C23 C18 C19 121.8(3) . . ?
C18 C19 H19 121.1 . . ?
C20 C19 C18 117.8(4) . . ?
C20 C19 H19 121.1 . . ?
C19 C20 H20 119.4 . . ?
C21 C20 C19 121.2(4) . . ?
C21 C20 H20 119.4 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 119.9(4) . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 119.4 . . ?
C21 C22 C23 121.1(4) . . ?
C23 C22 H22 119.4 . . ?
C18 C23 H23 120.9 . . ?
C22 C23 C18 118.2(4) . . ?
C22 C23 H23 120.9 . . ?
C9 C24 H24A 109.5 . . ?
C9 C24 H24B 109.5 . . ?
C9 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O5 S3 C35 107.21(14) . . ?
O5 S3 C36 110.06(15) . . ?
O6 S3 O5 120.21(16) . . ?
O6 S3 C35 105.98(14) . . ?
O6 S3 C36 108.28(15) . . ?
C36 S3 C35 103.80(14) . . ?
O7 S4 C35 106.05(15) . . ?
O7 S4 C42 109.70(17) . . ?
O8 S4 O7 119.61(18) . . ?
O8 S4 C35 103.60(16) . . ?
O8 S4 C42 108.00(16) . . ?
C42 S4 C35 109.41(15) . . ?
C26 C25 H25 119.2 . . ?
C26 C25 C30 121.6(4) . . ?
C30 C25 H25 119.2 . . ?
C25 C26 H26 121.2 . . ?
C27 C26 C25 117.6(4) . . ?
C27 C26 H26 121.2 . . ?
F3 C27 C26 118.4(4) . . ?
C28 C27 F3 118.2(4) . . ?
C28 C27 C26 123.5(4) . . ?
C27 C28 H28 121.1 . . ?
C27 C28 C29 117.9(4) . . ?
C29 C28 H28 121.1 . . ?
C28 C29 H29 119.5 . . ?
C30 C29 C28 120.9(4) . . ?
C30 C29 H29 119.5 . . ?
C25 C30 C29 118.5(3) . . ?
C25 C30 C31 121.9(3) . . ?
C29 C30 C31 119.6(3) . . ?
C30 C31 H31 117.3 . . ?
C32 C31 C30 125.5(4) . . ?
C32 C31 H31 117.3 . . ?
C33 C32 C31 179.2(4) . . ?
C32 C33 C34 118.1(3) . . ?
C32 C33 C48 122.6(3) . . ?
C48 C33 C34 119.2(3) . . ?
C33 C34 H34A 108.1 . . ?
C33 C34 H34B 108.1 . . ?
C33 C34 C35 116.7(3) . . ?
H34A C34 H34B 107.3 . . ?
C35 C34 H34A 108.1 . . ?
C35 C34 H34B 108.1 . . ?
S3 C35 S4 111.46(16) . . ?
F4 C35 S3 107.0(2) . . ?
F4 C35 S4 105.49(19) . . ?
F4 C35 C34 111.6(3) . . ?
C34 C35 S3 114.7(2) . . ?
C34 C35 S4 106.2(2) . . ?
C37 C36 S3 120.2(3) . . ?
C41 C36 S3 118.9(2) . . ?
C41 C36 C37 120.9(3) . . ?
C36 C37 H37 120.7 . . ?
C38 C37 C36 118.6(4) . . ?
C38 C37 H37 120.7 . . ?
C37 C38 H38 119.7 . . ?
C37 C38 C39 120.6(4) . . ?
C39 C38 H38 119.7 . . ?
C38 C39 H39 119.9 . . ?
C40 C39 C38 120.2(4) . . ?
C40 C39 H39 119.9 . . ?
C39 C40 H40 120.1 . . ?
C39 C40 C41 119.8(4) . . ?
C41 C40 H40 120.1 . . ?
C36 C41 H41 120.1 . . ?
C40 C41 C36 119.9(3) . . ?
C40 C41 H41 120.1 . . ?
C43 C42 S4 120.2(3) . . ?
C47 C42 S4 117.9(3) . . ?
C47 C42 C43 121.7(3) . . ?
C42 C43 H43 120.6 . . ?
C44 C43 C42 118.8(4) . . ?
C44 C43 H43 120.6 . . ?
C43 C44 H44 119.7 . . ?
C45 C44 C43 120.6(4) . . ?
C45 C44 H44 119.7 . . ?
C44 C45 H45 120.1 . . ?
C44 C45 C46 119.8(4) . . ?
C46 C45 H45 120.1 . . ?
C45 C46 H46 119.5 . . ?
C45 C46 C47 121.1(4) . . ?
C47 C46 H46 119.5 . . ?
C42 C47 C46 118.0(4) . . ?
C42 C47 H47 121.0 . . ?
C46 C47 H47 121.0 . . ?
C33 C48 H48A 109.5 . . ?
C33 C48 H48B 109.5 . . ?
C33 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
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 O1 1.431(2) . ?
S1 O2 1.429(2) . ?
S1 C11 1.847(3) . ?
S1 C12 1.755(3) . ?
S2 O3 1.424(3) . ?
S2 O4 1.430(3) . ?
S2 C11 1.862(3) . ?
S2 C18 1.761(3) . ?
F1 C3 1.354(4) . ?
F2 C11 1.384(3) . ?
C1 H1 0.9300 . ?
C1 C2 1.377(5) . ?
C1 C6 1.386(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.377(6) . ?
C3 C4 1.361(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.377(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.382(4) . ?
C6 C7 1.477(5) . ?
C7 H7 0.9300 . ?
C7 C8 1.305(5) . ?
C8 C9 1.302(5) . ?
C9 C10 1.515(5) . ?
C9 C24 1.498(5) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.516(4) . ?
C12 C13 1.384(5) . ?
C12 C17 1.383(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.396(6) . ?
C14 H14 0.9300 . ?
C14 C15 1.379(7) . ?
C15 H15 0.9300 . ?
C15 C16 1.349(7) . ?
C16 H16 0.9300 . ?
C16 C17 1.384(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.385(5) . ?
C18 C23 1.385(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.383(6) . ?
C20 H20 0.9300 . ?
C20 C21 1.368(7) . ?
C21 H21 0.9300 . ?
C21 C22 1.364(7) . ?
C22 H22 0.9300 . ?
C22 C23 1.380(5) . ?
C23 H23 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
S3 O5 1.434(2) . ?
S3 O6 1.427(2) . ?
S3 C35 1.849(3) . ?
S3 C36 1.757(3) . ?
S4 O7 1.429(3) . ?
S4 O8 1.428(3) . ?
S4 C35 1.857(3) . ?
S4 C42 1.767(3) . ?
F3 C27 1.367(5) . ?
F4 C35 1.383(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.374(5) . ?
C25 C30 1.382(5) . ?
C26 H26 0.9300 . ?
C26 C27 1.369(6) . ?
C27 C28 1.357(6) . ?
C28 H28 0.9300 . ?
C28 C29 1.387(6) . ?
C29 H29 0.9300 . ?
C29 C30 1.383(5) . ?
C30 C31 1.478(5) . ?
C31 H31 0.9300 . ?
C31 C32 1.307(5) . ?
C32 C33 1.301(5) . ?
C33 C34 1.514(5) . ?
C33 C48 1.501(5) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C35 1.520(4) . ?
C36 C37 1.386(4) . ?
C36 C41 1.382(5) . ?
C37 H37 0.9300 . ?
C37 C38 1.370(6) . ?
C38 H38 0.9300 . ?
C38 C39 1.392(6) . ?
C39 H39 0.9300 . ?
C39 C40 1.368(6) . ?
C40 H40 0.9300 . ?
C40 C41 1.376(5) . ?
C41 H41 0.9300 . ?
C42 C43 1.383(5) . ?
C42 C47 1.367(5) . ?
C43 H43 0.9300 . ?
C43 C44 1.375(5) . ?
C44 H44 0.9300 . ?
C44 C45 1.364(6) . ?
C45 H45 0.9300 . ?
C45 C46 1.372(6) . ?
C46 H46 0.9300 . ?
C46 C47 1.388(6) . ?
C47 H47 0.9300 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
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 C12 C13 C14 -179.5(3) . . . . ?
S1 C12 C17 C16 178.9(3) . . . . ?
S2 C18 C19 C20 -176.6(3) . . . . ?
S2 C18 C23 C22 176.0(3) . . . . ?
F1 C3 C4 C5 179.8(4) . . . . ?
O1 S1 C11 S2 -84.74(19) . . . . ?
O1 S1 C11 F2 160.91(18) . . . . ?
O1 S1 C11 C10 36.1(3) . . . . ?
O1 S1 C12 C13 -8.2(3) . . . . ?
O1 S1 C12 C17 171.2(3) . . . . ?
O2 S1 C11 S2 44.5(2) . . . . ?
O2 S1 C11 F2 -69.8(2) . . . . ?
O2 S1 C11 C10 165.4(2) . . . . ?
O2 S1 C12 C13 -140.8(3) . . . . ?
O2 S1 C12 C17 38.6(3) . . . . ?
O3 S2 C11 S1 50.5(2) . . . . ?
O3 S2 C11 F2 165.8(2) . . . . ?
O3 S2 C11 C10 -75.2(3) . . . . ?
O3 S2 C18 C19 174.8(3) . . . . ?
O3 S2 C18 C23 -1.8(3) . . . . ?
O4 S2 C11 S1 177.57(17) . . . . ?
O4 S2 C11 F2 -67.2(2) . . . . ?
O4 S2 C11 C10 51.8(3) . . . . ?
O4 S2 C18 C19 42.5(4) . . . . ?
O4 S2 C18 C23 -134.1(3) . . . . ?
C1 C2 C3 F1 178.9(4) . . . . ?
C1 C2 C3 C4 0.0(7) . . . . ?
C1 C6 C7 C8 8.7(6) . . . . ?
C2 C1 C6 C5 -0.1(6) . . . . ?
C2 C1 C6 C7 -178.0(4) . . . . ?
C2 C3 C4 C5 -1.4(7) . . . . ?
C3 C4 C5 C6 2.1(6) . . . . ?
C4 C5 C6 C1 -1.4(6) . . . . ?
C4 C5 C6 C7 176.6(4) . . . . ?
C5 C6 C7 C8 -169.2(4) . . . . ?
C6 C1 C2 C3 0.8(6) . . . . ?
C8 C9 C10 C11 -116.5(4) . . . . ?
C9 C10 C11 S1 59.5(4) . . . . ?
C9 C10 C11 S2 -177.1(2) . . . . ?
C9 C10 C11 F2 -62.6(4) . . . . ?
C11 S1 C12 C13 106.5(3) . . . . ?
C11 S1 C12 C17 -74.1(3) . . . . ?
C11 S2 C18 C19 -69.8(3) . . . . ?
C11 S2 C18 C23 113.7(3) . . . . ?
C12 S1 C11 S2 158.62(16) . . . . ?
C12 S1 C11 F2 44.3(2) . . . . ?
C12 S1 C11 C10 -80.5(3) . . . . ?
C12 C13 C14 C15 0.6(7) . . . . ?
C13 C12 C17 C16 -1.7(6) . . . . ?
C13 C14 C15 C16 -1.7(8) . . . . ?
C14 C15 C16 C17 1.1(8) . . . . ?
C15 C16 C17 C12 0.6(7) . . . . ?
C17 C12 C13 C14 1.1(6) . . . . ?
C18 S2 C11 S1 -67.5(2) . . . . ?
C18 S2 C11 F2 47.8(2) . . . . ?
C18 S2 C11 C10 166.7(2) . . . . ?
C18 C19 C20 C21 0.0(7) . . . . ?
C19 C18 C23 C22 -0.5(6) . . . . ?
C19 C20 C21 C22 0.8(7) . . . . ?
C20 C21 C22 C23 -1.5(7) . . . . ?
C21 C22 C23 C18 1.3(6) . . . . ?
C23 C18 C19 C20 -0.2(6) . . . . ?
C24 C9 C10 C11 67.7(4) . . . . ?
S3 C36 C37 C38 -176.8(3) . . . . ?
S3 C36 C41 C40 175.5(3) . . . . ?
S4 C42 C43 C44 -175.4(3) . . . . ?
S4 C42 C47 C46 174.3(3) . . . . ?
F3 C27 C28 C29 179.2(4) . . . . ?
O5 S3 C35 S4 -89.07(18) . . . . ?
O5 S3 C35 F4 156.06(19) . . . . ?
O5 S3 C35 C34 31.7(3) . . . . ?
O5 S3 C36 C37 -12.0(3) . . . . ?
O5 S3 C36 C41 170.1(3) . . . . ?
O6 S3 C35 S4 40.5(2) . . . . ?
O6 S3 C35 F4 -74.4(2) . . . . ?
O6 S3 C35 C34 161.2(2) . . . . ?
O6 S3 C36 C37 -145.2(3) . . . . ?
O6 S3 C36 C41 36.9(3) . . . . ?
O7 S4 C35 S3 53.0(2) . . . . ?
O7 S4 C35 F4 168.8(2) . . . . ?
O7 S4 C35 C34 -72.6(2) . . . . ?
O7 S4 C42 C43 179.7(3) . . . . ?
O7 S4 C42 C47 4.2(4) . . . . ?
O8 S4 C35 S3 179.79(17) . . . . ?
O8 S4 C35 F4 -64.4(2) . . . . ?
O8 S4 C35 C34 54.2(2) . . . . ?
O8 S4 C42 C43 47.8(3) . . . . ?
O8 S4 C42 C47 -127.7(3) . . . . ?
C25 C26 C27 F3 179.5(4) . . . . ?
C25 C26 C27 C28 -0.6(7) . . . . ?
C25 C30 C31 C32 3.9(6) . . . . ?
C26 C25 C30 C29 0.2(6) . . . . ?
C26 C25 C30 C31 -179.0(4) . . . . ?
C26 C27 C28 C29 -0.8(7) . . . . ?
C27 C28 C29 C30 1.8(6) . . . . ?
C28 C29 C30 C25 -1.5(6) . . . . ?
C28 C29 C30 C31 177.6(4) . . . . ?
C29 C30 C31 C32 -175.2(4) . . . . ?
C30 C25 C26 C27 0.9(6) . . . . ?
C32 C33 C34 C35 -117.7(4) . . . . ?
C33 C34 C35 S3 59.3(4) . . . . ?
C33 C34 C35 S4 -177.2(2) . . . . ?
C33 C34 C35 F4 -62.7(4) . . . . ?
C35 S3 C36 C37 102.5(3) . . . . ?
C35 S3 C36 C41 -75.5(3) . . . . ?
C35 S4 C42 C43 -64.3(3) . . . . ?
C35 S4 C42 C47 120.2(3) . . . . ?
C36 S3 C35 S4 154.45(16) . . . . ?
C36 S3 C35 F4 39.6(2) . . . . ?
C36 S3 C35 C34 -84.8(3) . . . . ?
C36 C37 C38 C39 1.0(7) . . . . ?
C37 C36 C41 C40 -2.4(5) . . . . ?
C37 C38 C39 C40 -1.7(7) . . . . ?
C38 C39 C40 C41 0.3(7) . . . . ?
C39 C40 C41 C36 1.8(6) . . . . ?
C41 C36 C37 C38 1.0(6) . . . . ?
C42 S4 C35 S3 -65.2(2) . . . . ?
C42 S4 C35 F4 50.6(2) . . . . ?
C42 S4 C35 C34 169.2(2) . . . . ?
C42 C43 C44 C45 1.5(6) . . . . ?
C43 C42 C47 C46 -1.2(6) . . . . ?
C43 C44 C45 C46 -1.6(7) . . . . ?
C44 C45 C46 C47 0.3(7) . . . . ?
C45 C46 C47 C42 1.1(7) . . . . ?
C47 C42 C43 C44 -0.1(6) . . . . ?
C48 C33 C34 C35 67.5(4) . . . . ?
