#------------------------------------------------------------------------------
#$Date: 2021-09-06 12:31:43 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268576 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/85/7128563.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_7128563
loop_
_publ_author_name
'Boelke, Andreas'
'Sadat, Soleicha'
'Lork, Enno'
'Nachtsheim, Boris J.'
_publ_section_title
;
 Pseudocyclic bis-N-heterocycle-stabilized iodanes - synthesis,
 characterization and applications.
;
_journal_issue                   60
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              7434
_journal_page_last               7437
_journal_paper_doi               10.1039/d1cc03097c
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C12 H9 I N4, 2(C F3 O3 S), C H4 O'
_chemical_formula_sum            'C15 H13 F6 I N4 O7 S2'
_chemical_formula_weight         666.31
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2019-07-19
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-05-28 deposited with the CCDC.	2021-06-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.6750(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.7421(2)
_cell_length_b                   22.1857(6)
_cell_length_c                   11.8409(3)
_cell_measurement_reflns_used    9801
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      34.371
_cell_measurement_theta_min      2.509
_cell_volume                     2291.82(10)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker PHOTON area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture CMOS'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_av_unetI/netI     0.0136
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            124501
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.999
_diffrn_reflns_theta_min         2.509
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.674
_exptl_absorpt_correction_T_max  0.7468
_exptl_absorpt_correction_T_min  0.6516
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1197 before and 0.0559 after correction. The Ratio of minimum to maximum transmission is 0.8725. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.931
_exptl_crystal_description       block
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.565
_refine_diff_density_min         -0.443
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     321
_refine_ls_number_reflns         6689
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0233
_refine_ls_R_factor_gt           0.0185
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0184P)²+2.0215P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0422
_refine_ls_wR_factor_ref         0.0439
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6040
_reflns_number_total             6689
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc03097c2.cif
_cod_data_source_block           sadats190619_0m
_cod_depositor_comments          'Adding full bibliography for 7128563.cif.'
_cod_database_code               7128563
_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   0.731
_shelx_estimated_absorpt_t_min   0.634
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12)
2.b Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C)
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
I1 I 0.35431(2) 0.66253(2) 0.71517(2) 0.00977(3) Uani 1 1 d . . . . .
N1 N 0.58496(14) 0.64543(5) 0.80070(11) 0.0125(2) Uani 1 1 d . . . . .
N2 N 0.67540(14) 0.69544(5) 0.80782(10) 0.0120(2) Uani 1 1 d . . . . .
N3 N 0.18450(14) 0.72363(5) 0.63239(10) 0.0115(2) Uani 1 1 d . . . . .
N4 N 0.23195(13) 0.78212(5) 0.63121(10) 0.0103(2) Uani 1 1 d . . . . .
C1 C 0.46010(16) 0.74521(6) 0.72210(12) 0.0103(2) Uani 1 1 d . . . . .
C2 C 0.60749(16) 0.74997(6) 0.76921(12) 0.0116(3) Uani 1 1 d . . . . .
C3 C 0.67917(17) 0.80576(7) 0.77500(13) 0.0155(3) Uani 1 1 d . . . . .
H3 H 0.780529 0.810001 0.808021 0.019 Uiso 1 1 calc R . . . .
C4 C 0.59804(18) 0.85533(7) 0.73096(13) 0.0162(3) Uani 1 1 d . . . . .
H4 H 0.645755 0.893807 0.734963 0.019 Uiso 1 1 calc R . . . .
C5 C 0.44956(17) 0.85080(6) 0.68120(13) 0.0137(3) Uani 1 1 d . . . . .
H5 H 0.397060 0.885195 0.650643 0.016 Uiso 1 1 calc R . . . .
C6 C 0.38114(16) 0.79440(6) 0.67783(12) 0.0104(2) Uani 1 1 d . . . . .
C7 C 0.81995(17) 0.68040(7) 0.84380(13) 0.0167(3) Uani 1 1 d . . . . .
H7 H 0.904459 0.707108 0.855271 0.020 Uiso 1 1 calc R . . . .
C8 C 0.82171(18) 0.61885(7) 0.86076(14) 0.0199(3) Uani 1 1 d . . . . .
H8 H 0.907215 0.595033 0.886642 0.024 Uiso 1 1 calc R . . . .
C9 C 0.67345(17) 0.59853(7) 0.83247(13) 0.0166(3) Uani 1 1 d . . . . .
H9 H 0.640470 0.557785 0.835304 0.020 Uiso 1 1 calc R . . . .
C10 C 0.11709(17) 0.81775(7) 0.58837(13) 0.0139(3) Uani 1 1 d . . . . .
H10 H 0.120968 0.860222 0.578831 0.017 Uiso 1 1 calc R . . . .
C11 C -0.00690(17) 0.78089(7) 0.56108(13) 0.0164(3) Uani 1 1 d . . . . .
H11 H -0.104348 0.792951 0.528699 0.020 Uiso 1 1 calc R . . . .
C12 C 0.03900(16) 0.72243(7) 0.59040(13) 0.0148(3) Uani 1 1 d . . . . .
H12 H -0.023180 0.687402 0.581867 0.018 Uiso 1 1 calc R . . . .
S1 S 0.25311(4) 0.51328(2) 0.86058(3) 0.01234(7) Uani 1 1 d . . . . .
F1 F 0.19269(12) 0.61576(4) 0.95915(9) 0.0240(2) Uani 1 1 d . . . . .
F2 F 0.13298(13) 0.53654(5) 1.05206(9) 0.0275(2) Uani 1 1 d . . . . .
F3 F 0.36935(13) 0.56323(5) 1.04753(10) 0.0312(2) Uani 1 1 d . . . . .
O1 O 0.10115(13) 0.51595(5) 0.80448(10) 0.0178(2) Uani 1 1 d . . . . .
O2 O 0.29725(14) 0.45561(5) 0.90650(10) 0.0196(2) Uani 1 1 d . . . . .
O3 O 0.36865(12) 0.54435(5) 0.79997(10) 0.0171(2) Uani 1 1 d . . . . .
C13 C 0.23663(18) 0.55944(7) 0.98682(14) 0.0167(3) Uani 1 1 d . . . . .
S2 S 0.61221(4) 0.68904(2) 0.45818(3) 0.01540(7) Uani 1 1 d . . . . .
F4 F 0.75146(16) 0.59499(6) 0.37770(12) 0.0454(3) Uani 1 1 d . . . . .
F5 F 0.52431(17) 0.61008(6) 0.30225(10) 0.0418(3) Uani 1 1 d . . . . .
F6 F 0.55599(16) 0.57349(5) 0.47045(11) 0.0401(3) Uani 1 1 d . . . . .
O4 O 0.68076(17) 0.72569(6) 0.37461(11) 0.0299(3) Uani 1 1 d . . . . .
O5 O 0.70023(14) 0.68247(7) 0.56438(10) 0.0270(3) Uani 1 1 d . . . . .
O6 O 0.45083(13) 0.70046(5) 0.46833(9) 0.0192(2) Uani 1 1 d . . . . .
C15 C 0.6113(2) 0.61296(8) 0.39900(16) 0.0260(4) Uani 1 1 d . . . . .
O7 O 0.11591(14) 0.59568(5) 0.62698(11) 0.0230(3) Uani 1 1 d . . . . .
C14 C 0.1558(3) 0.56742(10) 0.52492(18) 0.0404(5) Uani 1 1 d . . . . .
H14A H 0.203447 0.597081 0.476860 0.061 Uiso 1 1 calc GR . . . .
H14B H 0.063301 0.551194 0.484803 0.061 Uiso 1 1 calc GR . . . .
H14C H 0.228229 0.534549 0.542885 0.061 Uiso 1 1 calc GR . . . .
H7A H 0.100(3) 0.5706(12) 0.673(2) 0.046(8) Uiso 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
N3 I1 N1 150.93(4) . . ?
C1 I1 N1 75.05(5) . . ?
C1 I1 N3 75.89(5) . . ?
N2 N1 I1 113.19(9) . . ?
C9 N1 I1 138.65(11) . . ?
C9 N1 N2 107.08(12) . . ?
N1 N2 C2 116.62(12) . . ?
C7 N2 N1 110.26(12) . . ?
C7 N2 C2 132.89(13) . . ?
N4 N3 I1 113.28(9) . . ?
C12 N3 I1 138.99(10) . . ?
C12 N3 N4 107.36(11) . . ?
N3 N4 C6 117.03(11) . . ?
C10 N4 N3 109.97(12) . . ?
C10 N4 C6 132.90(12) . . ?
C2 C1 I1 119.53(10) . . ?
C2 C1 C6 121.83(13) . . ?
C6 C1 I1 118.64(10) . . ?
C1 C2 N2 115.44(12) . . ?
C1 C2 C3 119.83(13) . . ?
C3 C2 N2 124.73(13) . . ?
C2 C3 H3 121.0 . . ?
C2 C3 C4 117.96(14) . . ?
C4 C3 H3 121.0 . . ?
C3 C4 H4 118.7 . . ?
C3 C4 C5 122.66(14) . . ?
C5 C4 H4 118.7 . . ?
C4 C5 H5 121.1 . . ?
C6 C5 C4 117.74(13) . . ?
C6 C5 H5 121.1 . . ?
C1 C6 N4 115.13(12) . . ?
C1 C6 C5 119.97(13) . . ?
C5 C6 N4 124.90(13) . . ?
N2 C7 H7 126.5 . . ?
N2 C7 C8 106.98(13) . . ?
C8 C7 H7 126.5 . . ?
C7 C8 H8 126.8 . . ?
C7 C8 C9 106.48(13) . . ?
C9 C8 H8 126.8 . . ?
N1 C9 C8 109.19(14) . . ?
N1 C9 H9 125.4 . . ?
C8 C9 H9 125.4 . . ?
N4 C10 H10 126.4 . . ?
N4 C10 C11 107.17(13) . . ?
C11 C10 H10 126.4 . . ?
C10 C11 H11 126.8 . . ?
C10 C11 C12 106.48(13) . . ?
C12 C11 H11 126.8 . . ?
N3 C12 C11 109.02(13) . . ?
N3 C12 H12 125.5 . . ?
C11 C12 H12 125.5 . . ?
O1 S1 O3 113.65(7) . . ?
O1 S1 C13 103.56(7) . . ?
O2 S1 O1 115.30(7) . . ?
O2 S1 O3 115.65(7) . . ?
O2 S1 C13 102.91(7) . . ?
O3 S1 C13 103.45(7) . . ?
F1 C13 S1 111.03(11) . . ?
F2 C13 S1 110.74(10) . . ?
F2 C13 F1 107.63(13) . . ?
F3 C13 S1 111.52(11) . . ?
F3 C13 F1 107.44(13) . . ?
F3 C13 F2 108.32(13) . . ?
O4 S2 O6 114.16(8) . . ?
O4 S2 C15 104.45(8) . . ?
O5 S2 O4 115.77(8) . . ?
O5 S2 O6 114.53(7) . . ?
O5 S2 C15 103.33(9) . . ?
O6 S2 C15 102.33(8) . . ?
F4 C15 S2 111.66(14) . . ?
F4 C15 F5 107.73(16) . . ?
F4 C15 F6 107.50(15) . . ?
F5 C15 S2 111.18(12) . . ?
F6 C15 S2 110.91(12) . . ?
F6 C15 F5 107.68(16) . . ?
C14 O7 H7A 109.4(19) . . ?
O7 C14 H14A 109.5 . . ?
O7 C14 H14B 109.5 . . ?
O7 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 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
I1 N1 2.2301(12) . ?
I1 N3 2.1944(12) . ?
I1 C1 2.0533(13) . ?
N1 N2 1.3620(17) . ?
N1 C9 1.3362(19) . ?
N2 C2 1.4107(18) . ?
N2 C7 1.3493(19) . ?
N3 N4 1.3627(16) . ?
N3 C12 1.3359(18) . ?
N4 C6 1.4098(18) . ?
N4 C10 1.3509(18) . ?
C1 C2 1.375(2) . ?
C1 C6 1.3769(19) . ?
C2 C3 1.387(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.392(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.394(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.3865(19) . ?
C7 H7 0.9500 . ?
C7 C8 1.380(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.393(2) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C10 C11 1.379(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.395(2) . ?
C12 H12 0.9500 . ?
S1 O1 1.4479(11) . ?
S1 O2 1.4334(11) . ?
S1 O3 1.4502(11) . ?
S1 C13 1.8253(16) . ?
F1 C13 1.3417(18) . ?
F2 C13 1.3288(18) . ?
F3 C13 1.3278(18) . ?
S2 O4 1.4407(12) . ?
S2 O5 1.4389(13) . ?
S2 O6 1.4459(12) . ?
S2 C15 1.8273(18) . ?
F4 C15 1.328(2) . ?
F5 C15 1.336(2) . ?
F6 C15 1.330(2) . ?
O7 C14 1.425(3) . ?
O7 H7A 0.80(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
I1 N1 N2 C2 4.70(15) . . . . ?
I1 N1 N2 C7 -170.41(10) . . . . ?
I1 N1 C9 C8 166.91(12) . . . . ?
I1 N3 N4 C6 2.39(15) . . . . ?
I1 N3 N4 C10 -174.53(9) . . . . ?
I1 N3 C12 C11 172.58(12) . . . . ?
I1 C1 C2 N2 1.14(17) . . . . ?
I1 C1 C2 C3 -179.47(11) . . . . ?
I1 C1 C6 N4 -0.03(17) . . . . ?
I1 C1 C6 C5 -179.96(11) . . . . ?
N1 N2 C2 C1 -3.99(18) . . . . ?
N1 N2 C2 C3 176.65(14) . . . . ?
N1 N2 C7 C8 -0.31(17) . . . . ?
N2 N1 C9 C8 0.33(17) . . . . ?
N2 C2 C3 C4 178.61(14) . . . . ?
N2 C7 C8 C9 0.50(18) . . . . ?
N3 N4 C6 C1 -1.64(18) . . . . ?
N3 N4 C6 C5 178.29(13) . . . . ?
N3 N4 C10 C11 -0.23(17) . . . . ?
N4 N3 C12 C11 0.48(17) . . . . ?
N4 C10 C11 C12 0.51(17) . . . . ?
C1 C2 C3 C4 -0.7(2) . . . . ?
C2 N2 C7 C8 -174.34(15) . . . . ?
C2 C1 C6 N4 179.18(13) . . . . ?
C2 C1 C6 C5 -0.7(2) . . . . ?
C2 C3 C4 C5 -0.4(2) . . . . ?
C3 C4 C5 C6 1.0(2) . . . . ?
C4 C5 C6 N4 179.68(14) . . . . ?
C4 C5 C6 C1 -0.4(2) . . . . ?
C6 N4 C10 C11 -176.47(14) . . . . ?
C6 C1 C2 N2 -178.07(13) . . . . ?
C6 C1 C2 C3 1.3(2) . . . . ?
C7 N2 C2 C1 169.74(15) . . . . ?
C7 N2 C2 C3 -9.6(3) . . . . ?
C7 C8 C9 N1 -0.52(19) . . . . ?
C9 N1 N2 C2 175.10(13) . . . . ?
C9 N1 N2 C7 -0.01(17) . . . . ?
C10 N4 C6 C1 174.40(15) . . . . ?
C10 N4 C6 C5 -5.7(2) . . . . ?
C10 C11 C12 N3 -0.62(18) . . . . ?
C12 N3 N4 C6 176.75(12) . . . . ?
C12 N3 N4 C10 -0.16(16) . . . . ?
O1 S1 C13 F1 -58.49(12) . . . . ?
O1 S1 C13 F2 61.02(12) . . . . ?
O1 S1 C13 F3 -178.28(11) . . . . ?
O2 S1 C13 F1 -178.91(10) . . . . ?
O2 S1 C13 F2 -59.40(12) . . . . ?
O2 S1 C13 F3 61.30(12) . . . . ?
O3 S1 C13 F1 60.32(12) . . . . ?
O3 S1 C13 F2 179.83(11) . . . . ?
O3 S1 C13 F3 -59.46(12) . . . . ?
O4 S2 C15 F4 57.58(15) . . . . ?
O4 S2 C15 F5 -62.77(15) . . . . ?
O4 S2 C15 F6 177.45(14) . . . . ?
O5 S2 C15 F4 -63.91(14) . . . . ?
O5 S2 C15 F5 175.74(13) . . . . ?
O5 S2 C15 F6 55.96(15) . . . . ?
O6 S2 C15 F4 176.85(13) . . . . ?
O6 S2 C15 F5 56.50(14) . . . . ?
O6 S2 C15 F6 -63.28(15) . . . . ?
