#------------------------------------------------------------------------------
#$Date: 2025-08-22 12:33:34 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301861 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/11/7151131.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_7151131
loop_
_publ_author_name
'Barbeau, Olivier R.'
'Cano-Soumillac, Celine'
'Griffin, Roger J.'
'Hardcastle, Ian R.'
'Smith, Graeme C. M.'
'Richardson, Caroline'
'Clegg, William'
'Harrington, Ross W.'
'Golding, Bernard T.'
_publ_section_title
;
 Quinolinone and pyridopyrimidinone inhibitors of DNA-dependent protein
 kinase
;
_journal_issue                   16
_journal_name_full               'Organic &  Biomolecular Chemistry'
_journal_page_first              2670
_journal_paper_doi               10.1039/b705095j
_journal_volume                  5
_journal_year                    2007
_chemical_formula_moiety         'C13 H12 F3 N3 O5 S'
_chemical_formula_sum            'C13 H12 F3 N3 O5 S'
_chemical_formula_weight         379.32
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.821(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            20
_cell_length_a                   20.220(9)
_cell_length_b                   16.889(7)
_cell_length_c                   23.103(10)
_cell_measurement_reflns_used    11035
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.54
_cell_measurement_theta_min      2.24
_cell_volume                     7374(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART 1K CCD diffractometer'
_diffrn_measurement_method       'thin-slice ω scans'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Daresbury SRS station 9.8'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6898
_diffrn_reflns_av_R_equivalents  0.0649
_diffrn_reflns_av_sigmaI/netI    0.0683
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            60275
_diffrn_reflns_theta_full        25.54
_diffrn_reflns_theta_max         25.54
_diffrn_reflns_theta_min         1.49
_diffrn_standards_decay_%        20
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.289
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_T_min  0.972
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.708
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             3880
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.524
_refine_diff_density_min         -0.507
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       0.00018(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1127
_refine_ls_number_reflns         15066
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0834
_refine_ls_R_factor_gt           0.0471
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0492P)²+3.2967P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1104
_refine_ls_wR_factor_ref         0.1275
_reflns_number_gt                10025
_reflns_number_total             15066
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b705095j.txt
_cod_data_source_block           ssc0450_compound_16
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7151131
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1A C 0.17043(14) 0.33610(16) 0.15202(11) 0.0193(5) Uani 1 1 d . . .
C2A C 0.15278(15) 0.41448(16) 0.15570(12) 0.0241(6) Uani 1 1 d . . .
H2A H 0.1448 0.4478 0.1207 0.029 Uiso 1 1 calc R . .
C3A C 0.14636(14) 0.44607(16) 0.20875(12) 0.0224(6) Uani 1 1 d . . .
C4A C 0.15959(15) 0.41580(16) 0.31473(12) 0.0237(6) Uani 1 1 d . . .
H4A H 0.1484 0.4696 0.3191 0.028 Uiso 1 1 calc R . .
C5A C 0.17300(15) 0.36582(17) 0.36284(12) 0.0248(6) Uani 1 1 d . . .
H5A H 0.1709 0.3845 0.4010 0.030 Uiso 1 1 calc R . .
C6A C 0.18998(14) 0.28665(16) 0.35726(12) 0.0214(6) Uani 1 1 d . . .
H6A H 0.1998 0.2512 0.3912 0.026 Uiso 1 1 calc R . .
C7A C 0.19211(14) 0.26197(15) 0.30273(11) 0.0189(5) Uani 1 1 d . . .
C8A C 0.17824(14) 0.31241(15) 0.25074(11) 0.0188(5) Uani 1 1 d . . .
C9A C 0.19795(16) 0.22303(16) 0.09733(12) 0.0245(6) Uani 1 1 d . . .
H9A1 H 0.1811 0.1897 0.1245 0.029 Uiso 1 1 calc R . .
H9A2 H 0.2502 0.2199 0.1123 0.029 Uiso 1 1 calc R . .
C10A C 0.16766(16) 0.19314(18) 0.03202(12) 0.0276(6) Uani 1 1 d . . .
H10A H 0.1843 0.1384 0.0304 0.033 Uiso 1 1 calc R . .
H10B H 0.1154 0.1918 0.0187 0.033 Uiso 1 1 calc R . .
C11A C 0.16254(16) 0.31956(18) -0.00813(12) 0.0309(7) Uani 1 1 d . . .
H11A H 0.1103 0.3190 -0.0216 0.037 Uiso 1 1 calc R . .
H11B H 0.1758 0.3527 -0.0377 0.037 Uiso 1 1 calc R . .
C12A C 0.19274(15) 0.35515(17) 0.05518(12) 0.0257(6) Uani 1 1 d . . .
H12A H 0.2447 0.3604 0.0674 0.031 Uiso 1 1 calc R . .
H12B H 0.1726 0.4086 0.0550 0.031 Uiso 1 1 calc R . .
C13A C 0.16645(16) 0.04657(16) 0.30647(12) 0.0253(6) Uani 1 1 d . . .
N1A N 0.18188(12) 0.28465(13) 0.19928(9) 0.0195(5) Uani 1 1 d . . .
N2A N 0.16197(11) 0.38963(13) 0.25937(9) 0.0198(5) Uani 1 1 d . . .
N3A N 0.17607(12) 0.30472(13) 0.09968(9) 0.0216(5) Uani 1 1 d . . .
O1A O 0.12900(12) 0.51279(12) 0.21784(9) 0.0322(5) Uani 1 1 d . . .
O2A O 0.18737(11) 0.24107(12) -0.00928(8) 0.0304(5) Uani 1 1 d . . .
O3A O 0.21403(10) 0.18493(10) 0.29638(8) 0.0205(4) Uani 1 1 d . . .
O4A O 0.09092(10) 0.15486(12) 0.23298(9) 0.0300(5) Uani 1 1 d . . .
O5A O 0.19008(12) 0.09537(11) 0.20912(9) 0.0338(5) Uani 1 1 d . . .
F1A F 0.14833(9) 0.07341(10) 0.35226(7) 0.0345(4) Uani 1 1 d . . .
F2A F 0.23041(9) 0.01707(10) 0.32864(8) 0.0345(4) Uani 1 1 d . . .
F3A F 0.12201(10) -0.01003(10) 0.27764(8) 0.0373(4) Uani 1 1 d . . .
S1A S 0.16044(4) 0.12557(4) 0.25086(3) 0.02283(16) Uani 1 1 d . . .
C1B C 0.36881(14) 0.33523(16) 0.36569(11) 0.0201(6) Uani 1 1 d . . .
C2B C 0.34839(15) 0.41220(16) 0.37113(12) 0.0233(6) Uani 1 1 d . . .
H2B H 0.3423 0.4482 0.3380 0.028 Uiso 1 1 calc R . .
C3B C 0.33650(15) 0.43834(16) 0.42357(12) 0.0228(6) Uani 1 1 d . . .
C4B C 0.34476(14) 0.39935(16) 0.52691(12) 0.0232(6) Uani 1 1 d . . .
H4B H 0.3316 0.4520 0.5325 0.028 Uiso 1 1 calc R . .
C5B C 0.35810(15) 0.34719(17) 0.57334(12) 0.0239(6) Uani 1 1 d . . .
H5B H 0.3546 0.3630 0.6116 0.029 Uiso 1 1 calc R . .
C6B C 0.37745(14) 0.26847(16) 0.56549(12) 0.0216(6) Uani 1 1 d . . .
H6B H 0.3871 0.2308 0.5980 0.026 Uiso 1 1 calc R . .
C7B C 0.38169(14) 0.24893(15) 0.51084(12) 0.0200(6) Uani 1 1 d . . .
C8B C 0.36882(14) 0.30273(15) 0.46100(11) 0.0189(5) Uani 1 1 d . . .
C9B C 0.40044(16) 0.22747(16) 0.30845(12) 0.0264(6) Uani 1 1 d . . .
H9B1 H 0.3836 0.1926 0.3348 0.032 Uiso 1 1 calc R . .
H9B2 H 0.4525 0.2219 0.3216 0.032 Uiso 1 1 calc R . .
C10B C 0.36637(16) 0.20406(17) 0.24189(12) 0.0267(6) Uani 1 1 d . . .
H10C H 0.3802 0.1491 0.2364 0.032 Uiso 1 1 calc R . .
H10D H 0.3143 0.2054 0.2302 0.032 Uiso 1 1 calc R . .
C11B C 0.36680(16) 0.33466(17) 0.20915(12) 0.0268(6) Uani 1 1 d . . .
H11C H 0.3147 0.3379 0.1971 0.032 Uiso 1 1 calc R . .
H11D H 0.3810 0.3697 0.1812 0.032 Uiso 1 1 calc R . .
C12B C 0.40101(15) 0.36283(17) 0.27445(12) 0.0250(6) Uani 1 1 d . . .
H12C H 0.4530 0.3640 0.2858 0.030 Uiso 1 1 calc R . .
H12D H 0.3847 0.4171 0.2785 0.030 Uiso 1 1 calc R . .
C13B C 0.36714(16) 0.02971(17) 0.50662(13) 0.0276(6) Uani 1 1 d . . .
N1B N 0.37670(12) 0.27976(13) 0.40991(9) 0.0187(5) Uani 1 1 d . . .
N2B N 0.34980(11) 0.37779(13) 0.47151(9) 0.0191(5) Uani 1 1 d . . .
N3B N 0.38216(13) 0.30926(13) 0.31548(10) 0.0245(5) Uani 1 1 d . . .
O1B O 0.31696(11) 0.50321(11) 0.43437(9) 0.0314(5) Uani 1 1 d . . .
O2B O 0.38643(11) 0.25534(12) 0.20214(8) 0.0302(5) Uani 1 1 d . . .
O3B O 0.40736(9) 0.17357(10) 0.50344(8) 0.0197(4) Uani 1 1 d . . .
O4B O 0.28838(10) 0.13746(12) 0.43448(9) 0.0312(5) Uani 1 1 d . . .
O5B O 0.39340(12) 0.09019(12) 0.41434(9) 0.0339(5) Uani 1 1 d . . .
F1B F 0.34642(10) 0.05034(11) 0.55239(8) 0.0398(4) Uani 1 1 d . . .
F2B F 0.43185(10) 0.00319(10) 0.52914(8) 0.0368(4) Uani 1 1 d . . .
F3B F 0.32546(10) -0.02710(10) 0.47467(8) 0.0422(5) Uani 1 1 d . . .
S1B S 0.35931(4) 0.11362(4) 0.45457(3) 0.02252(16) Uani 1 1 d . . .
C1C C 0.55055(13) 0.33289(15) 0.55707(11) 0.0177(5) Uani 1 1 d . . .
C2C C 0.52679(14) 0.40732(16) 0.56564(12) 0.0230(6) Uani 1 1 d . . .
H2C H 0.5154 0.4444 0.5326 0.028 Uiso 1 1 calc R . .
C3C C 0.51898(14) 0.42979(15) 0.62096(12) 0.0207(6) Uani 1 1 d . . .
C4C C 0.54011(14) 0.38699(16) 0.72570(12) 0.0222(6) Uani 1 1 d . . .
H4C H 0.5258 0.4383 0.7333 0.027 Uiso 1 1 calc R . .
C5C C 0.55949(14) 0.33321(16) 0.77107(12) 0.0233(6) Uani 1 1 d . . .
H5C H 0.5592 0.3467 0.8109 0.028 Uiso 1 1 calc R . .
C6C C 0.58044(14) 0.25661(16) 0.76039(11) 0.0208(6) Uani 1 1 d . . .
H6C H 0.5937 0.2179 0.7923 0.025 Uiso 1 1 calc R . .
C7C C 0.58106(14) 0.24028(15) 0.70399(12) 0.0180(5) Uani 1 1 d . . .
C8C C 0.56193(13) 0.29547(15) 0.65473(11) 0.0175(5) Uani 1 1 d . . .
C9C C 0.55963(16) 0.22869(16) 0.48588(12) 0.0251(6) Uani 1 1 d . . .
H9C1 H 0.5107 0.2142 0.4595 0.030 Uiso 1 1 calc R . .
H9C2 H 0.5742 0.1942 0.5229 0.030 Uiso 1 1 calc R . .
C10C C 0.60829(17) 0.21614(18) 0.45059(13) 0.0295(7) Uani 1 1 d . . .
H10E H 0.6578 0.2254 0.4783 0.035 Uiso 1 1 calc R . .
H10F H 0.6044 0.1607 0.4359 0.035 Uiso 1 1 calc R . .
C11C C 0.60048(16) 0.34806(17) 0.42069(13) 0.0285(7) Uani 1 1 d . . .
H11E H 0.5908 0.3843 0.3849 0.034 Uiso 1 1 calc R . .
H11F H 0.6503 0.3559 0.4482 0.034 Uiso 1 1 calc R . .
C12C C 0.55265(15) 0.36874(17) 0.45532(12) 0.0253(6) Uani 1 1 d . . .
H12E H 0.5640 0.4226 0.4731 0.030 Uiso 1 1 calc R . .
H12F H 0.5028 0.3685 0.4266 0.030 Uiso 1 1 calc R . .
C13C C 0.57527(16) 0.02304(16) 0.70107(13) 0.0268(6) Uani 1 1 d . . .
N1C N 0.56560(12) 0.27579(13) 0.60124(9) 0.0192(5) Uani 1 1 d . . .
N2C N 0.54076(11) 0.36831(13) 0.66801(9) 0.0181(5) Uani 1 1 d . . .
N3C N 0.56166(12) 0.31157(13) 0.50485(9) 0.0214(5) Uani 1 1 d . . .
O1C O 0.49672(11) 0.49137(11) 0.63396(9) 0.0305(5) Uani 1 1 d . . .
O2C O 0.59122(12) 0.26836(12) 0.39906(8) 0.0323(5) Uani 1 1 d . . .
O3C O 0.60788(9) 0.16764(10) 0.69232(8) 0.0185(4) Uani 1 1 d . . .
O4C O 0.48615(10) 0.12706(12) 0.63455(9) 0.0289(5) Uani 1 1 d . . .
O5C O 0.58430(11) 0.08483(11) 0.60157(9) 0.0308(5) Uani 1 1 d . . .
F1C F 0.56050(10) 0.04309(10) 0.75032(8) 0.0381(4) Uani 1 1 d . . .
F2C F 0.64138(10) 0.00070(10) 0.71850(9) 0.0397(4) Uani 1 1 d . . .
F3C F 0.53410(10) -0.03637(10) 0.67324(8) 0.0384(4) Uani 1 1 d . . .
S1C S 0.55722(4) 0.10615(4) 0.64742(3) 0.02134(15) Uani 1 1 d . . .
C1D C 0.74630(14) 0.30998(16) 0.71823(12) 0.0203(6) Uani 1 1 d . . .
C2D C 0.71934(14) 0.38544(16) 0.71715(12) 0.0232(6) Uani 1 1 d . . .
H2D H 0.7018 0.4130 0.6788 0.028 Uiso 1 1 calc R . .
C3D C 0.71691(15) 0.42253(16) 0.77010(12) 0.0237(6) Uani 1 1 d . . .
C4D C 0.74472(15) 0.40492(16) 0.88017(12) 0.0239(6) Uani 1 1 d . . .
H4D H 0.7287 0.4576 0.8811 0.029 Uiso 1 1 calc R . .
C5D C 0.76762(15) 0.36238(17) 0.93235(13) 0.0259(6) Uani 1 1 d . . .
H5D H 0.7678 0.3849 0.9701 0.031 Uiso 1 1 calc R . .
C6D C 0.79149(14) 0.28400(17) 0.93141(12) 0.0234(6) Uani 1 1 d . . .
H6D H 0.8080 0.2532 0.9682 0.028 Uiso 1 1 calc R . .
C7D C 0.79014(14) 0.25428(15) 0.87728(12) 0.0190(5) Uani 1 1 d . . .
C8D C 0.76688(14) 0.29750(15) 0.82091(11) 0.0189(5) Uani 1 1 d . . .
C9D C 0.75769(16) 0.19102(16) 0.66072(13) 0.0255(6) Uani 1 1 d . . .
H9D1 H 0.7100 0.1706 0.6363 0.031 Uiso 1 1 calc R . .
H9D2 H 0.7737 0.1650 0.7018 0.031 Uiso 1 1 calc R . .
C10D C 0.80834(17) 0.17260(18) 0.62805(13) 0.0301(7) Uani 1 1 d . . .
H10G H 0.8568 0.1881 0.6549 0.036 Uiso 1 1 calc R . .
H10H H 0.8083 0.1149 0.6207 0.036 Uiso 1 1 calc R . .
C11D C 0.79053(16) 0.29591(17) 0.58092(13) 0.0298(7) Uani 1 1 d . . .
H11G H 0.7790 0.3240 0.5409 0.036 Uiso 1 1 calc R . .
H11H H 0.8386 0.3123 0.6079 0.036 Uiso 1 1 calc R . .
C12D C 0.73853(16) 0.31943(18) 0.61056(12) 0.0296(7) Uani 1 1 d . . .
H12G H 0.7415 0.3771 0.6186 0.035 Uiso 1 1 calc R . .
H12H H 0.6899 0.3069 0.5825 0.035 Uiso 1 1 calc R . .
C13D C 0.78615(15) 0.03785(16) 0.90046(13) 0.0247(6) Uani 1 1 d . . .
N1D N 0.76808(11) 0.26493(13) 0.77030(9) 0.0196(5) Uani 1 1 d . . .
N2D N 0.74407(11) 0.37332(13) 0.82523(10) 0.0204(5) Uani 1 1 d . . .
N3D N 0.75456(12) 0.27668(13) 0.66823(10) 0.0224(5) Uani 1 1 d . . .
O1D O 0.69473(11) 0.48772(11) 0.77586(9) 0.0314(5) Uani 1 1 d . . .
O2D O 0.78989(11) 0.21316(12) 0.57059(9) 0.0313(5) Uani 1 1 d . . .
O3D O 0.81841(9) 0.17859(10) 0.87538(8) 0.0207(4) Uani 1 1 d . . .
O4D O 0.69736(10) 0.13110(12) 0.82275(9) 0.0287(4) Uani 1 1 d . . .
O5D O 0.79663(12) 0.07789(12) 0.79610(9) 0.0328(5) Uani 1 1 d . . .
F1D F 0.76962(9) 0.06744(10) 0.94652(7) 0.0334(4) Uani 1 1 d . . .
F2D F 0.85243(9) 0.01594(10) 0.92165(8) 0.0347(4) Uani 1 1 d . . .
F3D F 0.74608(10) -0.02462(10) 0.87843(8) 0.0366(4) Uani 1 1 d . . .
S1D S 0.76854(4) 0.11023(4) 0.83829(3) 0.02146(15) Uani 1 1 d . . .
C1E C 0.96339(14) 0.32001(15) 0.92582(11) 0.0189(5) Uani 1 1 d . . .
C2E C 0.93989(15) 0.39765(16) 0.92422(12) 0.0231(6) Uani 1 1 d . . .
H2E H 0.9264 0.4263 0.8864 0.028 Uiso 1 1 calc R . .
C3E C 0.93561(14) 0.43431(16) 0.97654(12) 0.0219(6) Uani 1 1 d . . .
C4E C 0.95951(15) 0.41863(16) 1.08573(12) 0.0236(6) Uani 1 1 d . . .
H4E H 0.9458 0.4723 1.0863 0.028 Uiso 1 1 calc R . .
C5E C 0.97958(14) 0.37617(16) 1.13822(12) 0.0231(6) Uani 1 1 d . . .
H5E H 0.9807 0.4000 1.1758 0.028 Uiso 1 1 calc R . .
C6E C 0.99897(14) 0.29613(16) 1.13752(12) 0.0218(6) Uani 1 1 d . . .
H6E H 1.0123 0.2650 1.1741 0.026 Uiso 1 1 calc R . .
C7E C 0.99819(14) 0.26509(15) 1.08411(12) 0.0189(5) Uani 1 1 d . . .
C8E C 0.97871(13) 0.30850(15) 1.02763(11) 0.0187(5) Uani 1 1 d . . .
C9E C 1.00084(16) 0.20554(16) 0.87971(12) 0.0268(6) Uani 1 1 d . . .
H9E1 H 0.9909 0.1737 0.9117 0.032 Uiso 1 1 calc R . .
H9E2 H 1.0528 0.2113 0.8922 0.032 Uiso 1 1 calc R . .
C10E C 0.97208(17) 0.16376(18) 0.81822(13) 0.0315(7) Uani 1 1 d . . .
H10I H 0.9963 0.1121 0.8213 0.038 Uiso 1 1 calc R . .
H10J H 0.9210 0.1534 0.8079 0.038 Uiso 1 1 calc R . .
C11E C 0.94521(16) 0.28209(19) 0.76530(12) 0.0319(7) Uani 1 1 d . . .
H11I H 0.8942 0.2714 0.7555 0.038 Uiso 1 1 calc R . .
H11J H 0.9502 0.3132 0.7308 0.038 Uiso 1 1 calc R . .
C12E C 0.97276(17) 0.32971(17) 0.82365(12) 0.0290(7) Uani 1 1 d . . .
H12I H 1.0225 0.3449 0.8318 0.035 Uiso 1 1 calc R . .
H12J H 0.9445 0.3787 0.8191 0.035 Uiso 1 1 calc R . .
C13E C 0.97523(16) 0.05185(16) 1.10144(13) 0.0252(6) Uani 1 1 d . . .
N1E N 0.98160(12) 0.27526(13) 0.97763(9) 0.0199(5) Uani 1 1 d . . .
N2E N 0.95863(11) 0.38539(13) 1.03126(9) 0.0189(5) Uani 1 1 d . . .
N3E N 0.96847(12) 0.28311(13) 0.87531(9) 0.0217(5) Uani 1 1 d . . .
O1E O 0.91528(11) 0.50130(11) 0.98168(9) 0.0301(5) Uani 1 1 d . . .
O2E O 0.98169(11) 0.20902(12) 0.77028(8) 0.0304(5) Uani 1 1 d . . .
O3E O 1.02248(9) 0.18741(10) 1.08254(8) 0.0203(4) Uani 1 1 d . . .
O4E O 0.90108(10) 0.15041(11) 1.01836(8) 0.0260(4) Uani 1 1 d . . .
O5E O 1.00422(11) 0.08685(11) 1.00397(8) 0.0284(5) Uani 1 1 d . . .
F1E F 0.95481(9) 0.08621(10) 1.14395(7) 0.0339(4) Uani 1 1 d . . .
F2E F 1.03906(9) 0.02378(10) 1.12832(8) 0.0362(4) Uani 1 1 d . . .
F3E F 0.93161(10) -0.00673(10) 1.07675(8) 0.0370(4) Uani 1 1 d . . .
S1E S 0.97111(4) 0.12301(4) 1.04106(3) 0.02045(15) 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'
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'
F F 0.0171 0.0103 '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
C2A C1A N1A 122.8(2) . . ?
C2A C1A N3A 122.2(2) . . ?
N1A C1A N3A 115.1(2) . . ?
C1A C2A H2A 119.0 . . ?
C1A C2A C3A 122.1(2) . . ?
H2A C2A C3A 119.0 . . ?
C2A C3A N2A 113.4(2) . . ?
C2A C3A O1A 129.1(3) . . ?
N2A C3A O1A 117.4(2) . . ?
H4A C4A C5A 119.8 . . ?
H4A C4A N2A 119.8 . . ?
C5A C4A N2A 120.4(2) . . ?
C4A C5A H5A 119.7 . . ?
C4A C5A C6A 120.6(2) . . ?
H5A C5A C6A 119.7 . . ?
C5A C6A H6A 120.8 . . ?
C5A C6A C7A 118.3(2) . . ?
H6A C6A C7A 120.8 . . ?
C6A C7A C8A 123.1(2) . . ?
C6A C7A O3A 120.3(2) . . ?
C8A C7A O3A 116.4(2) . . ?
C7A C8A N1A 119.9(2) . . ?
C7A C8A N2A 115.6(2) . . ?
N1A C8A N2A 124.5(2) . . ?
H9A1 C9A H9A2 108.2 . . ?
H9A1 C9A C10A 109.7 . . ?
H9A1 C9A N3A 109.7 . . ?
H9A2 C9A C10A 109.7 . . ?
H9A2 C9A N3A 109.7 . . ?
C10A C9A N3A 109.6(2) . . ?
C9A C10A H10A 109.2 . . ?
C9A C10A H10B 109.2 . . ?
C9A C10A O2A 112.0(2) . . ?
H10A C10A H10B 107.9 . . ?
H10A C10A O2A 109.2 . . ?
H10B C10A O2A 109.2 . . ?
H11A C11A H11B 108.0 . . ?
H11A C11A C12A 109.3 . . ?
H11A C11A O2A 109.3 . . ?
H11B C11A C12A 109.3 . . ?
H11B C11A O2A 109.3 . . ?
C12A C11A O2A 111.6(2) . . ?
C11A C12A H12A 109.7 . . ?
C11A C12A H12B 109.7 . . ?
C11A C12A N3A 109.7(2) . . ?
H12A C12A H12B 108.2 . . ?
H12A C12A N3A 109.7 . . ?
H12B C12A N3A 109.7 . . ?
F1A C13A F2A 109.6(2) . . ?
F1A C13A F3A 108.7(2) . . ?
F1A C13A S1A 110.22(19) . . ?
F2A C13A F3A 108.8(2) . . ?
F2A C13A S1A 111.28(19) . . ?
F3A C13A S1A 108.13(19) . . ?
C1A N1A C8A 117.2(2) . . ?
C3A N2A C4A 118.0(2) . . ?
C3A N2A C8A 120.0(2) . . ?
C4A N2A C8A 122.0(2) . . ?
C1A N3A C9A 121.6(2) . . ?
C1A N3A C12A 120.7(2) . . ?
C9A N3A C12A 112.1(2) . . ?
C10A O2A C11A 109.6(2) . . ?
C7A O3A S1A 119.61(17) . . ?
C13A S1A O3A 97.90(12) . . ?
C13A S1A O4A 105.85(13) . . ?
C13A S1A O5A 106.30(13) . . ?
O3A S1A O4A 110.56(11) . . ?
O3A S1A O5A 109.33(12) . . ?
O4A S1A O5A 123.61(13) . . ?
C2B C1B N1B 122.8(2) . . ?
C2B C1B N3B 122.6(2) . . ?
N1B C1B N3B 114.6(2) . . ?
C1B C2B H2B 119.1 . . ?
C1B C2B C3B 121.9(2) . . ?
H2B C2B C3B 119.1 . . ?
C2B C3B N2B 113.4(2) . . ?
C2B C3B O1B 129.3(3) . . ?
N2B C3B O1B 117.4(2) . . ?
H4B C4B C5B 119.6 . . ?
H4B C4B N2B 119.6 . . ?
C5B C4B N2B 120.9(2) . . ?
C4B C5B H5B 120.0 . . ?
C4B C5B C6B 120.1(2) . . ?
H5B C5B C6B 120.0 . . ?
C5B C6B H6B 121.1 . . ?
C5B C6B C7B 117.8(3) . . ?
H6B C6B C7B 121.1 . . ?
C6B C7B C8B 123.7(2) . . ?
C6B C7B O3B 119.2(2) . . ?
C8B C7B O3B 116.8(2) . . ?
C7B C8B N1B 119.9(2) . . ?
C7B C8B N2B 115.6(2) . . ?
N1B C8B N2B 124.5(2) . . ?
H9B1 C9B H9B2 108.3 . . ?
H9B1 C9B C10B 109.9 . . ?
H9B1 C9B N3B 109.9 . . ?
H9B2 C9B C10B 109.9 . . ?
H9B2 C9B N3B 109.9 . . ?
C10B C9B N3B 108.9(2) . . ?
C9B C10B H10C 109.3 . . ?
C9B C10B H10D 109.3 . . ?
C9B C10B O2B 111.7(2) . . ?
H10C C10B H10D 107.9 . . ?
H10C C10B O2B 109.3 . . ?
H10D C10B O2B 109.3 . . ?
H11C C11B H11D 108.0 . . ?
H11C C11B C12B 109.3 . . ?
H11C C11B O2B 109.3 . . ?
H11D C11B C12B 109.3 . . ?
H11D C11B O2B 109.3 . . ?
C12B C11B O2B 111.5(2) . . ?
C11B C12B H12C 109.9 . . ?
C11B C12B H12D 109.9 . . ?
C11B C12B N3B 108.9(2) . . ?
H12C C12B H12D 108.3 . . ?
H12C C12B N3B 109.9 . . ?
H12D C12B N3B 109.9 . . ?
F1B C13B F2B 109.4(2) . . ?
F1B C13B F3B 108.7(2) . . ?
F1B C13B S1B 110.2(2) . . ?
F2B C13B F3B 109.0(2) . . ?
F2B C13B S1B 111.63(19) . . ?
F3B C13B S1B 107.91(19) . . ?
C1B N1B C8B 117.2(2) . . ?
C3B N2B C4B 117.9(2) . . ?
C3B N2B C8B 120.1(2) . . ?
C4B N2B C8B 122.0(2) . . ?
C1B N3B C9B 122.6(2) . . ?
C1B N3B C12B 122.3(2) . . ?
C9B N3B C12B 112.4(2) . . ?
C10B O2B C11B 110.2(2) . . ?
C7B O3B S1B 120.66(17) . . ?
C13B S1B O3B 98.06(12) . . ?
C13B S1B O4B 106.26(13) . . ?
C13B S1B O5B 105.68(13) . . ?
O3B S1B O4B 110.62(11) . . ?
O3B S1B O5B 109.61(12) . . ?
O4B S1B O5B 123.38(13) . . ?
C2C C1C N1C 122.3(2) . . ?
C2C C1C N3C 123.1(2) . . ?
N1C C1C N3C 114.7(2) . . ?
C1C C2C H2C 118.8 . . ?
C1C C2C C3C 122.4(2) . . ?
H2C C2C C3C 118.8 . . ?
C2C C3C N2C 112.8(2) . . ?
C2C C3C O1C 129.3(3) . . ?
N2C C3C O1C 117.9(2) . . ?
H4C C4C C5C 119.9 . . ?
H4C C4C N2C 119.9 . . ?
C5C C4C N2C 120.2(2) . . ?
C4C C5C H5C 119.7 . . ?
C4C C5C C6C 120.6(2) . . ?
H5C C5C C6C 119.7 . . ?
C5C C6C H6C 121.1 . . ?
C5C C6C C7C 117.9(2) . . ?
H6C C6C C7C 121.1 . . ?
C6C C7C C8C 123.6(2) . . ?
C6C C7C O3C 120.3(2) . . ?
C8C C7C O3C 115.8(2) . . ?
C7C C8C N1C 120.1(2) . . ?
C7C C8C N2C 115.4(2) . . ?
N1C C8C N2C 124.5(2) . . ?
H9C1 C9C H9C2 108.1 . . ?
H9C1 C9C C10C 109.6 . . ?
H9C1 C9C N3C 109.6 . . ?
H9C2 C9C C10C 109.6 . . ?
H9C2 C9C N3C 109.6 . . ?
C10C C9C N3C 110.1(2) . . ?
C9C C10C H10E 109.5 . . ?
C9C C10C H10F 109.5 . . ?
C9C C10C O2C 110.9(2) . . ?
H10E C10C H10F 108.0 . . ?
H10E C10C O2C 109.5 . . ?
H10F C10C O2C 109.5 . . ?
H11E C11C H11F 107.9 . . ?
H11E C11C C12C 109.2 . . ?
H11E C11C O2C 109.2 . . ?
H11F C11C C12C 109.2 . . ?
H11F C11C O2C 109.2 . . ?
C12C C11C O2C 112.2(2) . . ?
C11C C12C H12E 109.7 . . ?
C11C C12C H12F 109.7 . . ?
C11C C12C N3C 109.9(2) . . ?
H12E C12C H12F 108.2 . . ?
H12E C12C N3C 109.7 . . ?
H12F C12C N3C 109.7 . . ?
F1C C13C F2C 109.2(2) . . ?
F1C C13C F3C 108.6(2) . . ?
F1C C13C S1C 109.70(19) . . ?
F2C C13C F3C 109.3(2) . . ?
F2C C13C S1C 111.57(19) . . ?
F3C C13C S1C 108.4(2) . . ?
C1C N1C C8C 117.2(2) . . ?
C3C N2C C4C 117.2(2) . . ?
C3C N2C C8C 120.6(2) . . ?
C4C N2C C8C 122.3(2) . . ?
C1C N3C C9C 121.7(2) . . ?
C1C N3C C12C 120.6(2) . . ?
C9C N3C C12C 114.6(2) . . ?
C10C O2C C11C 109.3(2) . . ?
C7C O3C S1C 120.02(16) . . ?
C13C S1C O3C 97.74(12) . . ?
C13C S1C O4C 106.26(13) . . ?
C13C S1C O5C 106.19(13) . . ?
O3C S1C O4C 110.65(11) . . ?
O3C S1C O5C 109.40(12) . . ?
O4C S1C O5C 123.34(13) . . ?
C2D C1D N1D 122.3(2) . . ?
C2D C1D N3D 122.5(2) . . ?
N1D C1D N3D 115.2(2) . . ?
C1D C2D H2D 118.8 . . ?
C1D C2D C3D 122.4(2) . . ?
H2D C2D C3D 118.8 . . ?
C2D C3D N2D 113.1(2) . . ?
C2D C3D O1D 129.4(3) . . ?
N2D C3D O1D 117.5(2) . . ?
H4D C4D C5D 119.6 . . ?
H4D C4D N2D 119.6 . . ?
C5D C4D N2D 120.8(3) . . ?
C4D C5D H5D 120.0 . . ?
C4D C5D C6D 120.0(2) . . ?
H5D C5D C6D 120.0 . . ?
C5D C6D H6D 120.9 . . ?
C5D C6D C7D 118.2(3) . . ?
H6D C6D C7D 120.9 . . ?
C6D C7D C8D 123.7(2) . . ?
C6D C7D O3D 119.7(2) . . ?
C8D C7D O3D 116.4(2) . . ?
C7D C8D N1D 120.1(2) . . ?
C7D C8D N2D 115.0(2) . . ?
N1D C8D N2D 124.9(2) . . ?
H9D1 C9D H9D2 108.3 . . ?
H9D1 C9D C10D 109.8 . . ?
H9D1 C9D N3D 109.8 . . ?
H9D2 C9D C10D 109.8 . . ?
H9D2 C9D N3D 109.8 . . ?
C10D C9D N3D 109.3(2) . . ?
C9D C10D H10G 109.3 . . ?
C9D C10D H10H 109.3 . . ?
C9D C10D O2D 111.7(2) . . ?
H10G C10D H10H 107.9 . . ?
H10G C10D O2D 109.3 . . ?
H10H C10D O2D 109.3 . . ?
H11G C11D H11H 107.9 . . ?
H11G C11D C12D 109.2 . . ?
H11G C11D O2D 109.2 . . ?
H11H C11D C12D 109.2 . . ?
H11H C11D O2D 109.2 . . ?
C12D C11D O2D 111.9(2) . . ?
C11D C12D H12G 109.9 . . ?
C11D C12D H12H 109.9 . . ?
C11D C12D N3D 108.9(2) . . ?
H12G C12D H12H 108.3 . . ?
H12G C12D N3D 109.9 . . ?
H12H C12D N3D 109.9 . . ?
F1D C13D F2D 109.0(2) . . ?
F1D C13D F3D 108.5(2) . . ?
F1D C13D S1D 110.28(19) . . ?
F2D C13D F3D 109.0(2) . . ?
F2D C13D S1D 111.87(19) . . ?
F3D C13D S1D 108.17(19) . . ?
C1D N1D C8D 117.1(2) . . ?
C3D N2D C4D 117.6(2) . . ?
C3D N2D C8D 120.0(2) . . ?
C4D N2D C8D 122.4(2) . . ?
C1D N3D C9D 122.6(2) . . ?
C1D N3D C12D 121.7(2) . . ?
C9D N3D C12D 112.9(2) . . ?
C10D O2D C11D 109.5(2) . . ?
C7D O3D S1D 119.70(17) . . ?
C13D S1D O3D 98.94(12) . . ?
C13D S1D O4D 105.45(12) . . ?
C13D S1D O5D 105.83(13) . . ?
O3D S1D O4D 110.91(11) . . ?
O3D S1D O5D 108.98(12) . . ?
O4D S1D O5D 123.64(13) . . ?
C2E C1E N1E 122.3(2) . . ?
C2E C1E N3E 122.6(2) . . ?
N1E C1E N3E 115.1(2) . . ?
C1E C2E H2E 119.2 . . ?
C1E C2E C3E 121.6(2) . . ?
H2E C2E C3E 119.2 . . ?
C2E C3E N2E 114.0(2) . . ?
C2E C3E O1E 128.6(3) . . ?
N2E C3E O1E 117.4(2) . . ?
H4E C4E C5E 119.6 . . ?
H4E C4E N2E 119.6 . . ?
C5E C4E N2E 120.8(3) . . ?
C4E C5E H5E 120.1 . . ?
C4E C5E C6E 119.9(2) . . ?
H5E C5E C6E 120.1 . . ?
C5E C6E H6E 120.8 . . ?
C5E C6E C7E 118.4(2) . . ?
H6E C6E C7E 120.8 . . ?
C6E C7E C8E 123.6(2) . . ?
C6E C7E O3E 120.0(2) . . ?
C8E C7E O3E 116.2(2) . . ?
C7E C8E N1E 120.3(2) . . ?
C7E C8E N2E 115.0(2) . . ?
N1E C8E N2E 124.7(2) . . ?
H9E1 C9E H9E2 108.2 . . ?
H9E1 C9E C10E 109.6 . . ?
H9E1 C9E N3E 109.6 . . ?
H9E2 C9E C10E 109.6 . . ?
H9E2 C9E N3E 109.6 . . ?
C10E C9E N3E 110.1(2) . . ?
C9E C10E H10I 109.3 . . ?
C9E C10E H10J 109.3 . . ?
C9E C10E O2E 111.8(2) . . ?
H10I C10E H10J 107.9 . . ?
H10I C10E O2E 109.3 . . ?
H10J C10E O2E 109.3 . . ?
H11I C11E H11J 107.9 . . ?
H11I C11E C12E 109.2 . . ?
H11I C11E O2E 109.2 . . ?
H11J C11E C12E 109.2 . . ?
H11J C11E O2E 109.2 . . ?
C12E C11E O2E 112.2(2) . . ?
C11E C12E H12I 109.7 . . ?
C11E C12E H12J 109.7 . . ?
C11E C12E N3E 109.6(2) . . ?
H12I C12E H12J 108.2 . . ?
H12I C12E N3E 109.7 . . ?
H12J C12E N3E 109.7 . . ?
F1E C13E F2E 108.8(2) . . ?
F1E C13E F3E 108.3(2) . . ?
F1E C13E S1E 109.70(19) . . ?
F2E C13E F3E 109.3(2) . . ?
F2E C13E S1E 111.85(18) . . ?
F3E C13E S1E 108.90(19) . . ?
C1E N1E C8E 117.4(2) . . ?
C3E N2E C4E 117.7(2) . . ?
C3E N2E C8E 119.9(2) . . ?
C4E N2E C8E 122.4(2) . . ?
C1E N3E C9E 121.6(2) . . ?
C1E N3E C12E 120.0(2) . . ?
C9E N3E C12E 112.8(2) . . ?
C10E O2E C11E 108.7(2) . . ?
C7E O3E S1E 120.01(17) . . ?
C13E S1E O3E 98.59(12) . . ?
C13E S1E O4E 105.63(12) . . ?
C13E S1E O5E 106.21(12) . . ?
O3E S1E O4E 111.11(11) . . ?
O3E S1E O5E 108.58(12) . . ?
O4E S1E O5E 123.61(12) . . ?
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
C1A C2A 1.381(4) . ?
C1A N1A 1.349(3) . ?
C1A N3A 1.362(3) . ?
C2A H2A 0.950 . ?
C2A C3A 1.384(4) . ?
C3A N2A 1.454(3) . ?
C3A O1A 1.220(3) . ?
C4A H4A 0.950 . ?
C4A C5A 1.344(4) . ?
C4A N2A 1.370(3) . ?
C5A H5A 0.950 . ?
C5A C6A 1.398(4) . ?
C6A H6A 0.950 . ?
C6A C7A 1.342(3) . ?
C7A C8A 1.417(3) . ?
C7A O3A 1.399(3) . ?
C8A N1A 1.304(3) . ?
C8A N2A 1.377(3) . ?
C9A H9A1 0.990 . ?
C9A H9A2 0.990 . ?
C9A C10A 1.500(4) . ?
C9A N3A 1.456(3) . ?
C10A H10A 0.990 . ?
C10A H10B 0.990 . ?
C10A O2A 1.412(3) . ?
C11A H11A 0.990 . ?
C11A H11B 0.990 . ?
C11A C12A 1.496(4) . ?
C11A O2A 1.421(4) . ?
C12A H12A 0.990 . ?
C12A H12B 0.990 . ?
C12A N3A 1.464(3) . ?
C13A F1A 1.317(3) . ?
C13A F2A 1.309(3) . ?
C13A F3A 1.319(3) . ?
C13A S1A 1.826(3) . ?
O3A S1A 1.573(2) . ?
O4A S1A 1.407(2) . ?
O5A S1A 1.400(2) . ?
C1B C2B 1.383(4) . ?
C1B N1B 1.353(3) . ?
C1B N3B 1.354(3) . ?
C2B H2B 0.950 . ?
C2B C3B 1.388(4) . ?
C3B N2B 1.460(3) . ?
C3B O1B 1.220(3) . ?
C4B H4B 0.950 . ?
C4B C5B 1.339(4) . ?
C4B N2B 1.369(3) . ?
C5B H5B 0.950 . ?
C5B C6B 1.416(4) . ?
C6B H6B 0.950 . ?
C6B C7B 1.337(3) . ?
C7B C8B 1.416(3) . ?
C7B O3B 1.408(3) . ?
C8B N1B 1.305(3) . ?
C8B N2B 1.371(3) . ?
C9B H9B1 0.990 . ?
C9B H9B2 0.990 . ?
C9B C10B 1.497(4) . ?
C9B N3B 1.454(3) . ?
C10B H10C 0.990 . ?
C10B H10D 0.990 . ?
C10B O2B 1.422(3) . ?
C11B H11C 0.990 . ?
C11B H11D 0.990 . ?
C11B C12B 1.496(4) . ?
C11B O2B 1.423(3) . ?
C12B H12C 0.990 . ?
C12B H12D 0.990 . ?
C12B N3B 1.456(3) . ?
C13B F1B 1.315(3) . ?
C13B F2B 1.304(3) . ?
C13B F3B 1.317(3) . ?
C13B S1B 1.829(3) . ?
O3B S1B 1.5697(19) . ?
O4B S1B 1.400(2) . ?
O5B S1B 1.397(2) . ?
C1C C2C 1.385(4) . ?
C1C N1C 1.358(3) . ?
C1C N3C 1.352(3) . ?
C2C H2C 0.950 . ?
C2C C3C 1.395(4) . ?
C3C N2C 1.454(3) . ?
C3C O1C 1.213(3) . ?
C4C H4C 0.950 . ?
C4C C5C 1.336(4) . ?
C4C N2C 1.374(3) . ?
C5C H5C 0.950 . ?
C5C C6C 1.410(4) . ?
C6C H6C 0.950 . ?
C6C C7C 1.336(3) . ?
C7C C8C 1.414(3) . ?
C7C O3C 1.406(3) . ?
C8C N1C 1.307(3) . ?
C8C N2C 1.373(3) . ?
C9C H9C1 0.990 . ?
C9C H9C2 0.990 . ?
C9C C10C 1.499(4) . ?
C9C N3C 1.463(3) . ?
C10C H10E 0.990 . ?
C10C H10F 0.990 . ?
C10C O2C 1.422(3) . ?
C11C H11E 0.990 . ?
C11C H11F 0.990 . ?
C11C C12C 1.499(4) . ?
C11C O2C 1.425(4) . ?
C12C H12E 0.990 . ?
C12C H12F 0.990 . ?
C12C N3C 1.458(3) . ?
C13C F1C 1.319(3) . ?
C13C F2C 1.307(3) . ?
C13C F3C 1.316(3) . ?
C13C S1C 1.822(3) . ?
O3C S1C 1.5646(19) . ?
O4C S1C 1.405(2) . ?
O5C S1C 1.4013(19) . ?
C1D C2D 1.383(4) . ?
C1D N1D 1.358(3) . ?
C1D N3D 1.347(3) . ?
C2D H2D 0.950 . ?
C2D C3D 1.391(4) . ?
C3D N2D 1.455(3) . ?
C3D O1D 1.214(3) . ?
C4D H4D 0.950 . ?
C4D C5D 1.337(4) . ?
C4D N2D 1.373(3) . ?
C5D H5D 0.950 . ?
C5D C6D 1.412(4) . ?
C6D H6D 0.950 . ?
C6D C7D 1.339(3) . ?
C7D C8D 1.419(3) . ?
C7D O3D 1.407(3) . ?
C8D N1D 1.300(3) . ?
C8D N2D 1.377(3) . ?
C9D H9D1 0.990 . ?
C9D H9D2 0.990 . ?
C9D C10D 1.505(4) . ?
C9D N3D 1.461(3) . ?
C10D H10G 0.990 . ?
C10D H10H 0.990 . ?
C10D O2D 1.421(3) . ?
C11D H11G 0.990 . ?
C11D H11H 0.990 . ?
C11D C12D 1.498(4) . ?
C11D O2D 1.417(4) . ?
C12D H12G 0.990 . ?
C12D H12H 0.990 . ?
C12D N3D 1.447(3) . ?
C13D F1D 1.322(3) . ?
C13D F2D 1.306(3) . ?
C13D F3D 1.317(3) . ?
C13D S1D 1.822(3) . ?
O3D S1D 1.5716(19) . ?
O4D S1D 1.399(2) . ?
O5D S1D 1.402(2) . ?
C1E C2E 1.391(4) . ?
C1E N1E 1.351(3) . ?
C1E N3E 1.359(3) . ?
C2E H2E 0.950 . ?
C2E C3E 1.388(4) . ?
C3E N2E 1.442(3) . ?
C3E O1E 1.224(3) . ?
C4E H4E 0.950 . ?
C4E C5E 1.341(4) . ?
C4E N2E 1.372(3) . ?
C5E H5E 0.950 . ?
C5E C6E 1.409(4) . ?
C6E H6E 0.950 . ?
C6E C7E 1.336(3) . ?
C7E C8E 1.425(3) . ?
C7E O3E 1.406(3) . ?
C8E N1E 1.304(3) . ?
C8E N2E 1.372(3) . ?
C9E H9E1 0.990 . ?
C9E H9E2 0.990 . ?
C9E C10E 1.506(4) . ?
C9E N3E 1.452(3) . ?
C10E H10I 0.990 . ?
C10E H10J 0.990 . ?
C10E O2E 1.415(3) . ?
C11E H11I 0.990 . ?
C11E H11J 0.990 . ?
C11E C12E 1.497(4) . ?
C11E O2E 1.421(4) . ?
C12E H12I 0.990 . ?
C12E H12J 0.990 . ?
C12E N3E 1.458(3) . ?
C13E F1E 1.327(3) . ?
C13E F2E 1.306(3) . ?
C13E F3E 1.313(3) . ?
C13E S1E 1.821(3) . ?
O3E S1E 1.5724(19) . ?
O4E S1E 1.402(2) . ?
O5E S1E 1.4011(19) . ?
loop_
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1 PubChem 139190382
