#------------------------------------------------------------------------------
#$Date: 2022-10-07 03:49:21 +0300 (Fri, 07 Oct 2022) $
#$Revision: 278411 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/76/1567614.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_1567614
loop_
_publ_author_name
'Decato, Daniel A.'
'Sun, Jiyu'
'Boller, Madeleine R.'
'Berryman, Orion B.'
_publ_section_title
;
 Pushing the limits of the hydrogen bond enhanced halogen bond---the case
 of the C--H hydrogen bond
;
_journal_issue                   37
_journal_name_full               'Chemical Science'
_journal_page_first              11156
_journal_page_last               11162
_journal_paper_doi               10.1039/D2SC03792K
_journal_volume                  13
_journal_year                    2022
_chemical_formula_moiety         'C23 H16 I2 N, C F3 O3 S'
_chemical_formula_sum            'C24 H16 F3 I2 N O3 S'
_chemical_formula_weight         709.24
_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             2021-04-01
_audit_creation_method
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_audit_update_record
;
2021-04-02 deposited with the CCDC.	2022-08-31 downloaded from the CCDC.
;
_cell_angle_alpha                98.565(2)
_cell_angle_beta                 101.823(2)
_cell_angle_gamma                91.413(2)
_cell_formula_units_Z            2
_cell_length_a                   7.2077(5)
_cell_length_b                   12.3954(8)
_cell_length_c                   14.0967(9)
_cell_measurement_reflns_used    9912
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.375
_cell_measurement_theta_min      2.892
_cell_volume                     1216.98(14)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'APEX3 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker Photon-100 area detector'
_diffrn_detector_area_resol_mean 10.5
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Fixed Chi Three-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Duo'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'TRIUMPH graphite'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_reflns_av_R_equivalents  0.0516
_diffrn_reflns_av_unetI/netI     0.0271
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            64454
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.875
_diffrn_reflns_theta_min         2.892
_diffrn_source                   'sealed tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_type              fine-focus
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.720
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6284
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0647 before and 0.0558 after correction.
The Ratio of minimum to maximum transmission is 0.8422.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.935
_exptl_crystal_description       rod
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.559
_refine_diff_density_min         -0.633
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.176
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     297
_refine_ls_number_reflns         5808
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.173
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0315
_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)+(0.0196P)²+3.0924P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0650
_refine_ls_wR_factor_ref         0.0683
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4864
_reflns_number_total             5808
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc03792k2.cif
_cod_data_source_block           umt_ob206
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 1567609--1567616.cif.
;
_cod_database_code               1567614
_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   0.948
_shelx_estimated_absorpt_t_min   0.561
_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. Uiso/Uaniso restraints and constraints
C5 \\sim C4 \\sim C6: within 2A with sigma of 0.04 and sigma for terminal atoms
of 0.08 within 2A
3. Rigid body (RIGU) restrains
 C1, C2, C3, C4, C5, C6
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C2(H2), C3(H3), C4(H4), C11(H11), C12(H12), C18(H18), C19(H19),
 C20(H20), C21(H21)
4.b Fitted hexagon refined as free rotating group:
 C5(C6,C1,C2,C3,C4)
4.c Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C23(H23A,H23B,H23C)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
I1 I 0.74950(3) 0.19140(2) 0.40404(2) 0.01557(6) Uani 1 1 d . . . . .
I2 I 0.72051(4) 0.48717(2) 0.86962(2) 0.03141(8) Uani 1 1 d . . . . .
N1 N 0.7561(4) 0.7974(2) 0.4718(2) 0.0148(6) Uani 1 1 d . . . . .
C5 C 0.7991(3) 0.35801(13) 0.15680(16) 0.0180(7) Uani 1 1 d G U . . .
H5 H 0.800404 0.431183 0.144211 0.022 Uiso 1 1 calc R U . . .
C6 C 0.7799(3) 0.33630(14) 0.24836(14) 0.0164(7) Uani 1 1 d G U . . .
C1 C 0.7780(3) 0.22924(17) 0.26679(12) 0.0153(7) Uani 1 1 d G . . . .
C2 C 0.7953(3) 0.14388(12) 0.19365(16) 0.0180(7) Uani 1 1 d G . . . .
H2 H 0.793959 0.070704 0.206239 0.022 Uiso 1 1 calc R U . . .
C3 C 0.8144(4) 0.16558(15) 0.10209(14) 0.0214(7) Uani 1 1 d G . . . .
H3 H 0.826233 0.107241 0.052099 0.026 Uiso 1 1 calc R U . . .
C4 C 0.8164(3) 0.27265(18) 0.08366(13) 0.0215(8) Uani 1 1 d G U . . .
H4 H 0.829455 0.287480 0.021084 0.026 Uiso 1 1 calc R U . . .
C7 C 0.7669(5) 0.4265(3) 0.3250(3) 0.0152(7) Uani 1 1 d . . . . .
C8 C 0.7633(5) 0.5055(3) 0.3850(3) 0.0163(7) Uani 1 1 d . . . . .
C9 C 0.7574(4) 0.6039(3) 0.4513(3) 0.0137(7) Uani 1 1 d . . . . .
C10 C 0.7438(4) 0.6042(3) 0.5496(3) 0.0146(7) Uani 1 1 d . . . . .
C11 C 0.7637(5) 0.7020(3) 0.4146(3) 0.0148(7) Uani 1 1 d . . . . .
H11 H 0.773396 0.701088 0.348338 0.018 Uiso 1 1 calc R U . . .
C12 C 0.7427(5) 0.8016(3) 0.5661(3) 0.0158(7) Uani 1 1 d . . . . .
H12 H 0.736938 0.870436 0.604927 0.019 Uiso 1 1 calc R U . . .
C13 C 0.7371(5) 0.7072(3) 0.6076(3) 0.0156(7) Uani 1 1 d . . . . .
C14 C 0.7228(5) 0.7156(3) 0.7078(3) 0.0168(7) Uani 1 1 d . . . . .
C15 C 0.7106(5) 0.7226(3) 0.7916(3) 0.0176(7) Uani 1 1 d . . . . .
C16 C 0.6981(5) 0.7349(3) 0.8933(3) 0.0182(7) Uani 1 1 d . . . . .
C17 C 0.7037(5) 0.6456(3) 0.9432(3) 0.0233(8) Uani 1 1 d . . . . .
C18 C 0.6909(6) 0.6609(4) 1.0416(3) 0.0309(9) Uani 1 1 d . . . . .
H18 H 0.697366 0.600206 1.075879 0.037 Uiso 1 1 calc R U . . .
C19 C 0.6687(6) 0.7642(4) 1.0895(3) 0.0312(9) Uani 1 1 d . . . . .
H19 H 0.658136 0.773830 1.156272 0.037 Uiso 1 1 calc R U . . .
C20 C 0.6619(6) 0.8530(4) 1.0409(3) 0.0283(9) Uani 1 1 d . . . . .
H20 H 0.645690 0.923563 1.074004 0.034 Uiso 1 1 calc R U . . .
C21 C 0.6787(5) 0.8393(3) 0.9437(3) 0.0216(8) Uani 1 1 d . . . . .
H21 H 0.677011 0.901023 0.910916 0.026 Uiso 1 1 calc R U . . .
C22 C 0.7354(5) 0.5015(3) 0.5917(3) 0.0201(7) Uani 1 1 d . . . . .
H22A H 0.714959 0.438782 0.538671 0.030 Uiso 1 1 calc R U . . .
H22B H 0.630506 0.502458 0.626307 0.030 Uiso 1 1 calc R U . . .
H22C H 0.855241 0.495590 0.637715 0.030 Uiso 1 1 calc R U . . .
C23 C 0.7691(5) 0.9002(3) 0.4314(3) 0.0201(7) Uani 1 1 d . . . . .
H23A H 0.744877 0.961702 0.478725 0.030 Uiso 1 1 calc R U . . .
H23B H 0.674557 0.896045 0.369919 0.030 Uiso 1 1 calc R U . . .
H23C H 0.896430 0.910839 0.418680 0.030 Uiso 1 1 calc R U . . .
S1 S 0.75649(13) 0.19088(8) 0.68626(7) 0.02081(19) Uani 1 1 d . . . . .
F1 F 0.8273(4) 0.1522(3) 0.86777(18) 0.0496(8) Uani 1 1 d . . . . .
F2 F 0.6040(4) 0.0479(2) 0.7711(2) 0.0481(7) Uani 1 1 d . . . . .
F3 F 0.8934(5) 0.0229(2) 0.7642(2) 0.0605(9) Uani 1 1 d . . . . .
O1 O 0.6110(4) 0.2611(2) 0.7086(2) 0.0333(7) Uani 1 1 d . . . . .
O2 O 0.9442(4) 0.2406(3) 0.7049(2) 0.0427(8) Uani 1 1 d . . . . .
O3 O 0.7024(5) 0.1155(3) 0.5953(2) 0.0363(7) Uani 1 1 d . . . . .
C24 C 0.7712(6) 0.0990(3) 0.7771(3) 0.0286(9) 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 0.0033 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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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
C11 N1 C12 121.1(3) . . ?
C11 N1 C23 119.3(3) . . ?
C12 N1 C23 119.6(3) . . ?
C6 C5 H5 120.0 . . ?
C6 C5 C4 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C6 C7 119.48(19) . . ?
C1 C6 C5 120.0 . . ?
C1 C6 C7 120.50(19) . . ?
C6 C1 I1 121.70(11) . . ?
C2 C1 I1 118.30(11) . . ?
C2 C1 C6 120.0 . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 120.0 . . ?
C3 C2 H2 120.0 . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 H4 120.0 . . ?
C3 C4 C5 120.0 . . ?
C3 C4 H4 120.0 . . ?
C8 C7 C6 175.3(4) . . ?
C7 C8 C9 176.2(4) . . ?
C10 C9 C8 122.6(3) . . ?
C11 C9 C8 117.2(3) . . ?
C11 C9 C10 120.2(3) . . ?
C9 C10 C13 117.1(3) . . ?
C9 C10 C22 122.1(3) . . ?
C13 C10 C22 120.8(3) . . ?
N1 C11 C9 120.7(3) . . ?
N1 C11 H11 119.6 . . ?
C9 C11 H11 119.6 . . ?
N1 C12 H12 119.4 . . ?
N1 C12 C13 121.3(3) . . ?
C13 C12 H12 119.4 . . ?
C10 C13 C14 121.2(3) . . ?
C12 C13 C10 119.6(3) . . ?
C12 C13 C14 119.3(3) . . ?
C15 C14 C13 179.9(5) . . ?
C14 C15 C16 178.1(4) . . ?
C17 C16 C15 121.7(3) . . ?
C17 C16 C21 118.9(3) . . ?
C21 C16 C15 119.4(3) . . ?
C16 C17 I2 120.4(3) . . ?
C18 C17 I2 119.7(3) . . ?
C18 C17 C16 119.9(4) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 C17 120.3(4) . . ?
C19 C18 H18 119.9 . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.4(4) . . ?
C20 C19 H19 119.8 . . ?
C19 C20 H20 120.0 . . ?
C19 C20 C21 120.0(4) . . ?
C21 C20 H20 120.0 . . ?
C16 C21 H21 119.7 . . ?
C20 C21 C16 120.5(4) . . ?
C20 C21 H21 119.7 . . ?
C10 C22 H22A 109.5 . . ?
C10 C22 H22B 109.5 . . ?
C10 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N1 C23 H23A 109.5 . . ?
N1 C23 H23B 109.5 . . ?
N1 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O1 S1 O3 114.66(19) . . ?
O1 S1 C24 102.73(19) . . ?
O2 S1 O1 116.2(2) . . ?
O2 S1 O3 115.0(2) . . ?
O2 S1 C24 103.7(2) . . ?
O3 S1 C24 101.73(19) . . ?
F1 C24 S1 111.7(3) . . ?
F1 C24 F2 107.7(4) . . ?
F2 C24 S1 111.2(3) . . ?
F3 C24 S1 111.5(3) . . ?
F3 C24 F1 107.3(3) . . ?
F3 C24 F2 107.2(4) . . ?
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
I1 C1 2.1057(16) . ?
I2 C17 2.098(4) . ?
N1 C11 1.337(4) . ?
N1 C12 1.345(5) . ?
N1 C23 1.479(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.3900 . ?
C5 C4 1.3900 . ?
C6 C1 1.3900 . ?
C6 C7 1.454(4) . ?
C1 C2 1.3900 . ?
C2 H2 0.9500 . ?
C2 C3 1.3900 . ?
C3 H3 0.9500 . ?
C3 C4 1.3900 . ?
C4 H4 0.9500 . ?
C7 C8 1.199(5) . ?
C8 C9 1.430(5) . ?
C9 C10 1.409(5) . ?
C9 C11 1.393(5) . ?
C10 C13 1.418(5) . ?
C10 C22 1.486(5) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C12 C13 1.387(5) . ?
C13 C14 1.426(5) . ?
C14 C15 1.192(5) . ?
C15 C16 1.441(5) . ?
C16 C17 1.395(5) . ?
C16 C21 1.405(5) . ?
C17 C18 1.393(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.385(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.377(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.385(5) . ?
C21 H21 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
S1 O1 1.434(3) . ?
S1 O2 1.430(3) . ?
S1 O3 1.446(3) . ?
S1 C24 1.825(4) . ?
F1 C24 1.325(5) . ?
F2 C24 1.328(5) . ?
F3 C24 1.325(5) . ?
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
I1 C1 C2 C3 -179.97(16) . . . . ?
I2 C17 C18 C19 -176.3(3) . . . . ?
N1 C12 C13 C10 -0.6(5) . . . . ?
N1 C12 C13 C14 -180.0(3) . . . . ?
C5 C6 C1 I1 179.97(16) . . . . ?
C5 C6 C1 C2 0.0 . . . . ?
C6 C5 C4 C3 0.0 . . . . ?
C6 C1 C2 C3 0.0 . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C4 C5 C6 C1 0.0 . . . . ?
C4 C5 C6 C7 178.4(2) . . . . ?
C7 C6 C1 I1 1.6(2) . . . . ?
C7 C6 C1 C2 -178.4(2) . . . . ?
C8 C9 C10 C13 -179.3(3) . . . . ?
C8 C9 C10 C22 0.3(5) . . . . ?
C8 C9 C11 N1 179.0(3) . . . . ?
C9 C10 C13 C12 0.5(5) . . . . ?
C9 C10 C13 C14 179.9(3) . . . . ?
C10 C9 C11 N1 -0.3(5) . . . . ?
C11 N1 C12 C13 0.3(5) . . . . ?
C11 C9 C10 C13 -0.1(5) . . . . ?
C11 C9 C10 C22 179.6(3) . . . . ?
C12 N1 C11 C9 0.2(5) . . . . ?
C15 C16 C17 I2 -2.3(5) . . . . ?
C15 C16 C17 C18 -179.9(4) . . . . ?
C15 C16 C21 C20 178.5(3) . . . . ?
C16 C17 C18 C19 1.3(6) . . . . ?
C17 C16 C21 C20 -1.2(5) . . . . ?
C17 C18 C19 C20 -0.9(6) . . . . ?
C18 C19 C20 C21 -0.5(6) . . . . ?
C19 C20 C21 C16 1.5(6) . . . . ?
C21 C16 C17 I2 177.3(3) . . . . ?
C21 C16 C17 C18 -0.3(5) . . . . ?
C22 C10 C13 C12 -179.2(3) . . . . ?
C22 C10 C13 C14 0.2(5) . . . . ?
C23 N1 C11 C9 178.1(3) . . . . ?
C23 N1 C12 C13 -177.7(3) . . . . ?
O1 S1 C24 F1 -63.5(3) . . . . ?
O1 S1 C24 F2 56.9(3) . . . . ?
O1 S1 C24 F3 176.5(3) . . . . ?
O2 S1 C24 F1 57.9(4) . . . . ?
O2 S1 C24 F2 178.3(3) . . . . ?
O2 S1 C24 F3 -62.1(4) . . . . ?
O3 S1 C24 F1 177.5(3) . . . . ?
O3 S1 C24 F2 -62.1(3) . . . . ?
O3 S1 C24 F3 57.5(3) . . . . ?
