#------------------------------------------------------------------------------
#$Date: 2025-05-24 03:01:59 +0100 (Sat, 24 May 2025) $
#$Revision: 299808 $
#$URL: svn://www.crystallography.net/cod/cif/2/02/35/2023516.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2023516
loop_
_publ_author_name
'Burkin, Gleb M.'
'Annadurdyyeva, Selbi'
'Kutasevich, Alexandra G.'
'Guliyeva, Narmina A.'
'Hasanov, Khudayar I.'
'Akkurt, Mehmet'
'Manahelohe, Gizachew Mulugeta'
_publ_section_title
;
Crystal structure and Hirshfeld surface analysis of dimethyl
3-methyl-8-{[4-(trifluoromethyl)phenyl]sulfonyl}-7,8-dihydro-4H-4,6a-epoxybenzo[b]naphtho[1,8-de]azepine-5,6-dicarboxylate
;
_journal_coeditor_code NX2026
_journal_issue 6
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi 10.1107/S2056989025004426
_journal_volume 81
_journal_year 2025
_chemical_formula_iupac 'C29 H22 F3 N O7 S'
_chemical_formula_moiety 'C29 H22 F3 N O7 S'
_chemical_formula_sum 'C29 H22 F3 N O7 S'
_chemical_formula_weight 585.53
_chemical_name_systematic
;Dimethyl
3-methyl-8-{[4-(trifluoromethyl)phenyl]sulfonyl}-7,8-dihydro-4H-4,6a-epoxybenzo[b]naphtho[1,8-de]azepine-5,6-dicarboxylate
;
_space_group_crystal_system monoclinic
_space_group_IT_number 14
_space_group_name_Hall '-P 2ybc'
_space_group_name_H-M_alt 'P 1 21/c 1'
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary difmap
_atom_sites_solution_secondary difmap
_audit_creation_method SHELXL-2019/3
_cell_angle_alpha 90
_cell_angle_beta 93.9830(10)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 7.6375(5)
_cell_length_b 11.0324(6)
_cell_length_c 30.2019(8)
_cell_measurement_reflns_used 20964
_cell_measurement_temperature 100(2)
_cell_measurement_theta_max 79.92
_cell_measurement_theta_min 2.93
_cell_volume 2538.7(2)
_computing_cell_refinement
;
CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)
;
_computing_data_collection
;
CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)
;
_computing_data_reduction
;
CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
PLATON (Spek, 2020)
;
_computing_structure_refinement
;
SHELXL2016/6 (Sheldrick, 2015b
;
_computing_structure_solution
;
SHELXT2016/6 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type
'Rigaku XtaLAB Synergy-S, HyPix-6000HE area-detector'
_diffrn_measurement_method '\f and \w'
_diffrn_radiation_type CuK\a
_diffrn_radiation_wavelength 1.54184
_diffrn_reflns_av_R_equivalents 0.0488
_diffrn_reflns_av_unetI/netI 0.0341
_diffrn_reflns_limit_h_max 8
_diffrn_reflns_limit_h_min -9
_diffrn_reflns_limit_k_max 13
_diffrn_reflns_limit_k_min -14
_diffrn_reflns_limit_l_max 38
_diffrn_reflns_limit_l_min -38
_diffrn_reflns_number 31570
_diffrn_reflns_theta_full 67.684
_diffrn_reflns_theta_max 80.131
_diffrn_reflns_theta_min 2.933
_diffrn_source 'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu 1.794
_exptl_absorpt_correction_T_max 0.737
_exptl_absorpt_correction_T_min 0.713
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2021)
;
_exptl_crystal_colour colourless
_exptl_crystal_density_diffrn 1.532
_exptl_crystal_description prism
_exptl_crystal_F_000 1208
_exptl_crystal_size_max 0.350
_exptl_crystal_size_mid 0.180
_exptl_crystal_size_min 0.170
_refine_diff_density_max 0.448
_refine_diff_density_min -0.430
_refine_ls_extinction_coef 0.00089(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL-2019/2 (Sheldrick, 2015b)
;
_refine_ls_goodness_of_fit_ref 1.046
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 379
_refine_ls_number_reflns 5526
_refine_ls_number_restraints 1
_refine_ls_restrained_S_all 1.046
_refine_ls_R_factor_all 0.0386
_refine_ls_R_factor_gt 0.0368
_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/[\s^2^(Fo^2^)+(0.0633P)^2^+0.8141P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1007
_refine_ls_wR_factor_ref 0.1028
_reflns_number_gt 5187
_reflns_number_total 5526
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file nx2026.cif
_cod_data_source_block I
_cod_original_sg_symbol_H-M 'P 21/c'
_cod_database_code 2023516
_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_min 0.572
_shelx_estimated_absorpt_t_max 0.750
_shelx_hkl_file
;
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-9 5 1 6700.60 326.765 20
-9 -5 0 6014.39 313.352 10
-9 -5 0 6013.87 304.239 17
-9 -5 0 7057.78 312.785 30
-9 5 0 6787.13 321.853 20
-9 -5 -1 1290.27 72.5274 30
-9 -5 -1 1009.95 71.9937 10
-9 -5 -2 1358.29 78.7946 30
-9 5 -3 5111.00 255.967 20
0 0 0 0.00 0.00 0
;
_shelx_hkl_checksum 40084
_shelx_res_file
;
TITL SON-ZV-3915 in P2(1)/c
shelx.res
created by SHELXL-2019/3 at 13:40:13 on 09-Apr-2025
CELL 1.54184 7.6375 11.0324 30.2019 90.000 93.983 90.000
ZERR 4.00 0.0005 0.0006 0.0008 0.000 0.001 0.000
LATT 1
SYMM - X, 1/2 + Y, 1/2 - Z
SFAC C H F N O S
UNIT 116 88 12 4 28 4
MERG 2
SADI C3 C13 C3 C13'
EADP C13 C13'
EQIV $1 -x+1, y-1/2, -z+3/2
HTAB C4 O16_$1
HTAB C7 O1
HTAB C7 O17
EQIV $2 x+1, y, z
HTAB C15 O13_$2
EQIV $3 -x+2, y-1/2, -z+3/2
HTAB C15 O14_$3
EQIV $4 x+1, y+1, z
HTAB C17 F1_$4
HTAB C4 O16_$1
HTAB C7 O1
HTAB C7 O17
HTAB C15 O13_$2
HTAB C15 O14_$3
HTAB C17 F1_$4
FMAP 2
PLAN 5
SIZE 0.170 0.180 0.350
ACTA
BOND $H
CONF
L.S. 13
TEMP -173.00
WGHT 0.063300 0.814100
EXTI 0.000894
FVAR 3.35502 0.47459
S1 6 -0.082683 0.680462 0.603315 11.00000 0.01088 0.01765 =
0.01767 0.00049 0.00183 0.00027
F1 3 0.036723 0.082849 0.602612 11.00000 0.03346 0.01799 =
0.04643 -0.00009 0.00850 -0.00653
F2 3 0.224780 0.136775 0.556954 11.00000 0.05907 0.02450 =
0.07166 -0.00504 0.04074 0.00353
F3 3 0.290139 0.143327 0.627557 11.00000 0.03740 0.02627 =
0.09411 -0.00775 -0.02355 0.00953
O1 5 -0.160618 0.702135 0.644339 11.00000 0.01650 0.02404 =
0.02523 -0.00181 0.00857 0.00117
O2 5 -0.174018 0.709957 0.561625 11.00000 0.01588 0.02566 =
0.02497 0.00343 -0.00487 -0.00144
C1 1 0.488625 0.493389 0.578518 11.00000 0.01600 0.01853 =
0.01697 -0.00350 0.00199 -0.00073
AFIX 43
H1 2 0.496038 0.479440 0.547665 11.00000 -1.20000
AFIX 0
C2 1 0.555555 0.407456 0.608586 11.00000 0.01741 0.01571 =
0.02314 -0.00258 0.00266 0.00072
AFIX 43
H2 2 0.607100 0.336071 0.597644 11.00000 -1.20000
AFIX 0
C3 1 0.549896 0.422168 0.654828 11.00000 0.01370 0.01663 =
0.02133 0.00309 0.00132 -0.00149
C3A 1 0.470627 0.527226 0.668156 11.00000 0.01289 0.01859 =
0.01541 0.00161 0.00172 -0.00251
C4 1 0.441505 0.582120 0.713729 11.00000 0.01528 0.02154 =
0.01478 0.00278 0.00254 0.00049
AFIX 13
H4 2 0.444763 0.524274 0.739264 11.00000 -1.20000
AFIX 0
C5 1 0.568027 0.690876 0.718519 11.00000 0.01688 0.02178 =
0.01102 -0.00183 0.00278 0.00105
C6 1 0.502246 0.774135 0.689563 11.00000 0.01427 0.01926 =
0.01144 -0.00362 0.00230 0.00047
C6A 1 0.334114 0.715718 0.666980 11.00000 0.01373 0.01743 =
0.01159 0.00016 0.00346 -0.00136
C7 1 0.186681 0.797446 0.648343 11.00000 0.01422 0.01777 =
0.01553 -0.00294 0.00129 0.00108
AFIX 23
H7A 2 0.096592 0.803245 0.670287 11.00000 -1.20000
H7B 2 0.234316 0.879823 0.644221 11.00000 -1.20000
AFIX 0
N8 4 0.102456 0.755543 0.605916 11.00000 0.01233 0.01754 =
0.01445 -0.00056 0.00124 -0.00021
C8A 1 0.197491 0.767031 0.566567 11.00000 0.01327 0.01575 =
0.01413 -0.00109 0.00110 -0.00263
C9 1 0.142205 0.855176 0.535674 11.00000 0.01821 0.01833 =
0.01917 0.00154 0.00034 0.00112
AFIX 43
H9 2 0.041411 0.902688 0.540357 11.00000 -1.20000
AFIX 0
C10 1 0.233355 0.874069 0.498099 11.00000 0.02443 0.02176 =
0.01881 0.00543 0.00017 -0.00067
AFIX 43
H10 2 0.195141 0.934034 0.477015 11.00000 -1.20000
AFIX 0
C11 1 0.381181 0.804410 0.491585 11.00000 0.02096 0.02585 =
0.01410 0.00165 0.00334 -0.00320
AFIX 43
H11 2 0.445235 0.817581 0.466155 11.00000 -1.20000
AFIX 0
C12 1 0.435379 0.715734 0.522118 11.00000 0.01496 0.02168 =
0.01460 -0.00272 0.00115 -0.00112
AFIX 43
H12 2 0.535760 0.668175 0.517074 11.00000 -1.20000
AFIX 0
C12A 1 0.344993 0.694852 0.560292 11.00000 0.01389 0.01607 =
0.01278 -0.00219 -0.00096 -0.00208
C12B 1 0.409631 0.601234 0.592605 11.00000 0.01174 0.01650 =
0.01511 -0.00096 0.00120 -0.00142
C12C 1 0.401708 0.613996 0.637929 11.00000 0.01077 0.01484 =
0.01547 -0.00086 0.00175 -0.00070
O13 5 0.277856 0.645235 0.703807 11.00000 0.01491 0.02247 =
0.01424 0.00365 0.00428 0.00083
PART 1
C13 1 0.623512 0.327459 0.687030 -21.00000 0.02483 0.01989 =
0.02667 0.00737 0.00266 0.00264
AFIX 137
H13A 2 0.732679 0.294903 0.676576 -21.00000 -1.50000
H13B 2 0.538176 0.261703 0.689067 -21.00000 -1.50000
H13C 2 0.647483 0.364271 0.716356 -21.00000 -1.50000
AFIX 0
PART 2
C13' 1 0.625331 0.327516 0.686687 21.00000 0.02483 0.01989 =
0.02667 0.00737 0.00266 0.00264
AFIX 137
H13D 2 0.747394 0.348027 0.695799 21.00000 -1.50000
H13E 2 0.621140 0.248114 0.672104 21.00000 -1.50000
H13F 2 0.556513 0.324858 0.712874 21.00000 -1.50000
AFIX 0
PART 0
C14 1 0.742518 0.685395 0.743175 11.00000 0.01917 0.02577 =
0.01123 0.00119 0.00068 0.00129
O14 5 0.825514 0.770484 0.758050 11.00000 0.03060 0.02870 =
0.02816 -0.00163 -0.01170 -0.00246
O15 5 0.793156 0.569376 0.747089 11.00000 0.01848 0.02589 =
0.02156 0.00310 -0.00197 0.00248
C15 1 0.965863 0.548772 0.769354 11.00000 0.01770 0.03596 =
0.02172 0.00660 -0.00103 0.00422
AFIX 137
H15A 2 1.051895 0.601521 0.756353 11.00000 -1.50000
H15B 2 0.999568 0.463854 0.765660 11.00000 -1.50000
H15C 2 0.962354 0.567077 0.801032 11.00000 -1.50000
AFIX 0
C16 1 0.588073 0.881408 0.671188 11.00000 0.01514 0.01682 =
0.01636 -0.00205 0.00239 0.00210
O16 5 0.680657 0.954322 0.691135 11.00000 0.02657 0.02331 =
0.02360 -0.00534 -0.00163 -0.00692
O17 5 0.544222 0.885380 0.627297 11.00000 0.01902 0.01917 =
0.01501 0.00155 0.00113 -0.00352
C17 1 0.633239 0.974976 0.602574 11.00000 0.02739 0.02150 =
0.02464 0.00662 0.00512 -0.00373
AFIX 137
H17A 2 0.585829 0.974193 0.571579 11.00000 -1.50000
H17B 2 0.759006 0.956514 0.603902 11.00000 -1.50000
H17C 2 0.615553 1.055289 0.615390 11.00000 -1.50000
AFIX 0
C18 1 -0.025218 0.525798 0.601126 11.00000 0.01274 0.01800 =
0.01791 -0.00012 0.00278 -0.00221
C19 1 -0.018406 0.470327 0.560047 11.00000 0.02432 0.02309 =
0.01669 -0.00101 0.00348 -0.00385
AFIX 43
H19 2 -0.055255 0.512804 0.533666 11.00000 -1.20000
AFIX 0
C20 1 0.042855 0.352022 0.557884 11.00000 0.02760 0.02199 =
0.02348 -0.00497 0.00685 -0.00446
AFIX 43
H20 2 0.049166 0.312688 0.530058 11.00000 -1.20000
AFIX 0
C21 1 0.094842 0.292103 0.597207 11.00000 0.01691 0.01707 =
0.03245 -0.00177 0.00450 -0.00353
C22 1 0.082523 0.347031 0.638346 11.00000 0.02180 0.01983 =
0.02497 0.00296 -0.00164 -0.00312
AFIX 43
H22 2 0.115329 0.303757 0.664827 11.00000 -1.20000
AFIX 0
C23 1 0.022162 0.465165 0.640486 11.00000 0.02101 0.01992 =
0.01747 -0.00034 0.00102 -0.00247
AFIX 43
H23 2 0.013327 0.503979 0.668321 11.00000 -1.20000
AFIX 0
C24 1 0.162018 0.164879 0.595786 11.00000 0.02274 0.01985 =
0.04685 -0.00206 0.00673 -0.00256
HKLF 4
REM SON-ZV-3915 in P2(1)/c
REM wR2 = 0.1028, GooF = S = 1.046, Restrained GooF = 1.046 for all data
REM R1 = 0.0368 for 5187 Fo > 4sig(Fo) and 0.0386 for all 5526 data
REM 379 parameters refined using 1 restraints
END
WGHT 0.0633 0.8140
REM Highest difference peak 0.448, deepest hole -0.430, 1-sigma level 0.060
Q1 1 0.0271 0.7113 0.6025 11.00000 0.05 0.45
Q2 1 -0.0566 0.5960 0.6019 11.00000 0.05 0.45
Q3 1 0.5125 0.6373 0.7196 11.00000 0.05 0.39
Q4 1 0.2803 0.7320 0.5659 11.00000 0.05 0.34
Q5 1 0.3114 0.8380 0.4975 11.00000 0.05 0.32
;
_shelx_res_checksum 59800
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S S1 -0.08268(3) 0.68046(3) 0.60331(2) 0.01536(10) Uani d 1 . .
F F1 0.03672(12) 0.08285(8) 0.60261(3) 0.0324(2) Uani d 1 . .
F F2 0.22478(16) 0.13678(9) 0.55695(5) 0.0501(3) Uani d 1 . .
F F3 0.29014(14) 0.14333(10) 0.62756(5) 0.0539(3) Uani d 1 . .
O O1 -0.16062(12) 0.70213(9) 0.64434(3) 0.0216(2) Uani d 1 . .
O O2 -0.17402(12) 0.70996(9) 0.56162(3) 0.0225(2) Uani d 1 . .
C C1 0.48862(15) 0.49339(11) 0.57852(4) 0.0171(2) Uani d 1 . .
H H1 0.496038 0.479440 0.547665 0.021 Uiso calc 1 . .
C C2 0.55556(16) 0.40746(11) 0.60859(4) 0.0187(2) Uani d 1 . .
H H2 0.607100 0.336071 0.597644 0.022 Uiso calc 1 . .
C C3 0.54990(15) 0.42217(11) 0.65483(4) 0.0172(2) Uani d 1 . .
C C3A 0.47063(15) 0.52723(11) 0.66816(4) 0.0156(2) Uani d 1 . .
C C4 0.44151(15) 0.58212(12) 0.71373(4) 0.0171(2) Uani d 1 . .
H H4 0.444763 0.524274 0.739264 0.021 Uiso calc 1 . .
C C5 0.56803(16) 0.69088(11) 0.71852(4) 0.0165(2) Uani d 1 . .
C C6 0.50225(15) 0.77414(11) 0.68956(4) 0.0149(2) Uani d 1 . .
C C6A 0.33411(15) 0.71572(11) 0.66698(4) 0.0141(2) Uani d 1 . .
C C7 0.18668(15) 0.79745(11) 0.64834(4) 0.0158(2) Uani d 1 . .
H H7A 0.096592 0.803245 0.670287 0.019 Uiso calc 1 . .
H H7B 0.234316 0.879823 0.644221 0.019 Uiso calc 1 . .
N N8 0.10246(13) 0.75554(9) 0.60592(3) 0.0148(2) Uani d 1 . .
C C8A 0.19749(15) 0.76703(11) 0.56657(4) 0.0144(2) Uani d 1 . .
C C9 0.14221(16) 0.85518(12) 0.53567(4) 0.0186(2) Uani d 1 . .
H H9 0.041411 0.902688 0.540357 0.022 Uiso calc 1 . .
C C10 0.23335(17) 0.87407(12) 0.49810(4) 0.0217(3) Uani d 1 . .
H H10 0.195141 0.934034 0.477015 0.026 Uiso calc 1 . .
C C11 0.38118(17) 0.80441(12) 0.49158(4) 0.0202(3) Uani d 1 . .
H H11 0.445235 0.817581 0.466155 0.024 Uiso calc 1 . .
C C12 0.43538(16) 0.71573(12) 0.52212(4) 0.0171(2) Uani d 1 . .
H H12 0.535760 0.668175 0.517074 0.020 Uiso calc 1 . .
C C12A 0.34499(15) 0.69485(11) 0.56029(4) 0.0143(2) Uani d 1 . .
C C12B 0.40963(14) 0.60123(11) 0.59260(4) 0.0144(2) Uani d 1 . .
C C12C 0.40171(14) 0.61400(11) 0.63793(4) 0.0137(2) Uani d 1 . .
O O13 0.27786(11) 0.64524(8) 0.70381(3) 0.01706(19) Uani d 1 . .
C C13 0.6235(19) 0.3275(12) 0.6870(4) 0.0238(3) Uani d 0.53(2) A 1
H H13A 0.732679 0.294903 0.676576 0.036 Uiso calc 0.53(2) A 1
H H13B 0.538176 0.261703 0.689067 0.036 Uiso calc 0.53(2) A 1
H H13C 0.647483 0.364271 0.716356 0.036 Uiso calc 0.53(2) A 1
C C13' 0.625(2) 0.3275(13) 0.6867(5) 0.0238(3) Uani d 0.47(2) A 2
H H13D 0.747394 0.348027 0.695799 0.036 Uiso calc 0.47(2) A 2
H H13E 0.621140 0.248114 0.672104 0.036 Uiso calc 0.47(2) A 2
H H13F 0.556513 0.324858 0.712874 0.036 Uiso calc 0.47(2) A 2
C C14 0.74252(17) 0.68539(12) 0.74318(4) 0.0187(3) Uani d 1 . .
O O14 0.82551(14) 0.77048(10) 0.75805(4) 0.0298(2) Uani d 1 . .
O O15 0.79316(12) 0.56938(9) 0.74709(3) 0.0221(2) Uani d 1 . .
C C15 0.96586(17) 0.54877(14) 0.76935(5) 0.0252(3) Uani d 1 . .
H H15A 1.051895 0.601521 0.756353 0.038 Uiso calc 1 . .
H H15B 0.999568 0.463854 0.765660 0.038 Uiso calc 1 . .
H H15C 0.962354 0.567077 0.801032 0.038 Uiso calc 1 . .
C C16 0.58807(15) 0.88141(11) 0.67119(4) 0.0160(2) Uani d 1 . .
O O16 0.68066(13) 0.95432(9) 0.69113(3) 0.0247(2) Uani d 1 . .
O O17 0.54422(11) 0.88538(8) 0.62730(3) 0.01773(19) Uani d 1 . .
C C17 0.63324(19) 0.97498(13) 0.60257(5) 0.0244(3) Uani d 1 . .
H H17A 0.585829 0.974193 0.571579 0.037 Uiso calc 1 . .
H H17B 0.759006 0.956514 0.603902 0.037 Uiso calc 1 . .
H H17C 0.615553 1.055289 0.615390 0.037 Uiso calc 1 . .
C C18 -0.02522(15) 0.52580(11) 0.60113(4) 0.0161(2) Uani d 1 . .
C C19 -0.01841(17) 0.47033(12) 0.56005(4) 0.0213(3) Uani d 1 . .
H H19 -0.055255 0.512804 0.533666 0.026 Uiso calc 1 . .
C C20 0.04285(18) 0.35202(13) 0.55788(5) 0.0241(3) Uani d 1 . .
H H20 0.049166 0.312688 0.530058 0.029 Uiso calc 1 . .
C C21 0.09484(17) 0.29210(12) 0.59721(5) 0.0220(3) Uani d 1 . .
C C22 0.08252(17) 0.34703(12) 0.63835(5) 0.0224(3) Uani d 1 . .
H H22 0.115329 0.303757 0.664827 0.027 Uiso calc 1 . .
C C23 0.02216(17) 0.46516(12) 0.64049(4) 0.0195(3) Uani d 1 . .
H H23 0.013327 0.503979 0.668321 0.023 Uiso calc 1 . .
C C24 0.16202(19) 0.16488(13) 0.59579(6) 0.0296(3) Uani d 1 . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
S1 0.01088(15) 0.01765(16) 0.01767(16) 0.00027(9) 0.00183(11) 0.00049(10)
F1 0.0335(5) 0.0180(4) 0.0464(5) -0.0065(3) 0.0085(4) -0.0001(4)
F2 0.0591(7) 0.0245(5) 0.0717(8) 0.0035(4) 0.0407(6) -0.0050(5)
F3 0.0374(5) 0.0263(5) 0.0941(10) 0.0095(4) -0.0236(6) -0.0078(5)
O1 0.0165(4) 0.0240(5) 0.0252(5) 0.0012(3) 0.0086(4) -0.0018(4)
O2 0.0159(4) 0.0257(5) 0.0250(5) -0.0014(3) -0.0049(3) 0.0034(4)
C1 0.0160(5) 0.0185(6) 0.0170(5) -0.0007(4) 0.0020(4) -0.0035(4)
C2 0.0174(5) 0.0157(5) 0.0231(6) 0.0007(4) 0.0027(4) -0.0026(4)
C3 0.0137(5) 0.0166(6) 0.0213(6) -0.0015(4) 0.0013(4) 0.0031(4)
C3A 0.0129(5) 0.0186(6) 0.0154(5) -0.0025(4) 0.0017(4) 0.0016(4)
C4 0.0153(5) 0.0215(6) 0.0148(5) 0.0005(4) 0.0025(4) 0.0028(4)
C5 0.0169(6) 0.0218(6) 0.0110(5) 0.0010(4) 0.0028(4) -0.0018(4)
C6 0.0143(5) 0.0193(6) 0.0114(5) 0.0005(4) 0.0023(4) -0.0036(4)
C6A 0.0137(5) 0.0174(5) 0.0116(5) -0.0014(4) 0.0035(4) 0.0002(4)
C7 0.0142(5) 0.0178(5) 0.0155(5) 0.0011(4) 0.0013(4) -0.0029(4)
N8 0.0123(4) 0.0175(5) 0.0144(5) -0.0002(4) 0.0012(4) -0.0006(4)
C8A 0.0133(5) 0.0157(5) 0.0141(5) -0.0026(4) 0.0011(4) -0.0011(4)
C9 0.0182(5) 0.0183(6) 0.0192(6) 0.0011(4) 0.0003(4) 0.0015(5)
C10 0.0244(6) 0.0218(6) 0.0188(6) -0.0007(5) 0.0002(5) 0.0054(5)
C11 0.0210(6) 0.0258(6) 0.0141(5) -0.0032(5) 0.0033(4) 0.0017(5)
C12 0.0150(5) 0.0217(6) 0.0146(5) -0.0011(4) 0.0011(4) -0.0027(4)
C12A 0.0139(5) 0.0161(5) 0.0128(5) -0.0021(4) -0.0010(4) -0.0022(4)
C12B 0.0117(5) 0.0165(5) 0.0151(5) -0.0014(4) 0.0012(4) -0.0010(4)
C12C 0.0108(5) 0.0148(5) 0.0155(5) -0.0007(4) 0.0018(4) -0.0009(4)
O13 0.0149(4) 0.0225(4) 0.0142(4) 0.0008(3) 0.0043(3) 0.0036(3)
C13 0.0248(7) 0.0199(6) 0.0267(7) 0.0026(5) 0.0027(6) 0.0074(5)
C13' 0.0248(7) 0.0199(6) 0.0267(7) 0.0026(5) 0.0027(6) 0.0074(5)
C14 0.0192(6) 0.0258(6) 0.0112(5) 0.0013(5) 0.0007(4) 0.0012(4)
O14 0.0306(5) 0.0287(5) 0.0282(5) -0.0025(4) -0.0117(4) -0.0016(4)
O15 0.0185(4) 0.0259(5) 0.0216(4) 0.0025(4) -0.0020(3) 0.0031(4)
C15 0.0177(6) 0.0360(7) 0.0217(6) 0.0042(5) -0.0010(5) 0.0066(5)
C16 0.0151(5) 0.0168(5) 0.0164(5) 0.0021(4) 0.0024(4) -0.0020(4)
O16 0.0266(5) 0.0233(5) 0.0236(5) -0.0069(4) -0.0016(4) -0.0053(4)
O17 0.0190(4) 0.0192(4) 0.0150(4) -0.0035(3) 0.0011(3) 0.0015(3)
C17 0.0274(6) 0.0215(6) 0.0246(6) -0.0037(5) 0.0051(5) 0.0066(5)
C18 0.0127(5) 0.0180(6) 0.0179(6) -0.0022(4) 0.0028(4) -0.0001(4)
C19 0.0243(6) 0.0231(6) 0.0167(6) -0.0038(5) 0.0035(5) -0.0010(5)
C20 0.0276(7) 0.0220(6) 0.0235(6) -0.0045(5) 0.0069(5) -0.0050(5)
C21 0.0169(6) 0.0171(6) 0.0325(7) -0.0035(5) 0.0045(5) -0.0018(5)
C22 0.0218(6) 0.0198(6) 0.0250(6) -0.0031(5) -0.0016(5) 0.0030(5)
C23 0.0210(6) 0.0199(6) 0.0175(6) -0.0025(5) 0.0010(4) -0.0003(4)
C24 0.0227(7) 0.0199(6) 0.0469(9) -0.0026(5) 0.0067(6) -0.0021(6)
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'
N N 0.0311 0.0180 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 S1 O2 . . 121.06(6) ?
O1 S1 N8 . . 106.49(6) ?
O2 S1 N8 . . 107.06(5) ?
O1 S1 C18 . . 108.27(6) ?
O2 S1 C18 . . 107.08(6) ?
N8 S1 C18 . . 105.97(5) ?
C2 C1 C12B . . 121.64(11) ?
C2 C1 H1 . . 119.2 ?
C12B C1 H1 . . 119.2 ?
C1 C2 C3 . . 122.36(11) ?
C1 C2 H2 . . 118.8 ?
C3 C2 H2 . . 118.8 ?
C3A C3 C2 . . 115.46(11) ?
C3A C3 C13' . . 123.5(7) ?
C2 C3 C13' . . 121.1(7) ?
C3A C3 C13 . . 123.0(6) ?
C2 C3 C13 . . 121.5(6) ?
C3 C3A C12C . . 122.45(11) ?
C3 C3A C4 . . 133.39(11) ?
C12C C3A C4 . . 104.11(10) ?
O13 C4 C3A . . 100.46(9) ?
O13 C4 C5 . . 99.91(10) ?
C3A C4 C5 . . 105.22(9) ?
O13 C4 H4 . . 116.3 ?
C3A C4 H4 . . 116.3 ?
C5 C4 H4 . . 116.3 ?
C6 C5 C14 . . 129.68(12) ?
C6 C5 C4 . . 105.54(11) ?
C14 C5 C4 . . 123.47(11) ?
C5 C6 C16 . . 129.54(11) ?
C5 C6 C6A . . 105.26(10) ?
C16 C6 C6A . . 122.82(10) ?
O13 C6A C7 . . 110.59(9) ?
O13 C6A C12C . . 100.14(9) ?
C7 C6A C12C . . 119.46(10) ?
O13 C6A C6 . . 99.57(9) ?
C7 C6A C6 . . 119.05(10) ?
C12C C6A C6 . . 104.71(9) ?
N8 C7 C6A . . 113.89(10) ?
N8 C7 H7A . . 108.8 ?
C6A C7 H7A . . 108.8 ?
N8 C7 H7B . . 108.8 ?
C6A C7 H7B . . 108.8 ?
H7A C7 H7B . . 107.7 ?
C8A N8 C7 . . 118.49(9) ?
C8A N8 S1 . . 119.23(8) ?
C7 N8 S1 . . 121.75(8) ?
C9 C8A C12A . . 120.98(11) ?
C9 C8A N8 . . 117.87(11) ?
C12A C8A N8 . . 121.12(10) ?
C10 C9 C8A . . 120.45(12) ?
C10 C9 H9 . . 119.8 ?
C8A C9 H9 . . 119.8 ?
C9 C10 C11 . . 119.40(12) ?
C9 C10 H10 . . 120.3 ?
C11 C10 H10 . . 120.3 ?
C12 C11 C10 . . 120.20(12) ?
C12 C11 H11 . . 119.9 ?
C10 C11 H11 . . 119.9 ?
C11 C12 C12A . . 121.37(11) ?
C11 C12 H12 . . 119.3 ?
C12A C12 H12 . . 119.3 ?
C8A C12A C12 . . 117.59(11) ?
C8A C12A C12B . . 122.72(10) ?
C12 C12A C12B . . 119.67(11) ?
C12C C12B C1 . . 115.67(11) ?
C12C C12B C12A . . 123.09(11) ?
C1 C12B C12A . . 121.22(11) ?
C12B C12C C3A . . 122.41(11) ?
C12B C12C C6A . . 132.85(11) ?
C3A C12C C6A . . 104.66(10) ?
C4 O13 C6A . . 96.88(8) ?
C3 C13 H13A . . 109.5 ?
C3 C13 H13B . . 109.5 ?
H13A C13 H13B . . 109.5 ?
C3 C13 H13C . . 109.5 ?
H13A C13 H13C . . 109.5 ?
H13B C13 H13C . . 109.5 ?
C3 C13' H13D . . 109.5 ?
C3 C13' H13E . . 109.5 ?
H13D C13' H13E . . 109.5 ?
C3 C13' H13F . . 109.5 ?
H13D C13' H13F . . 109.5 ?
H13E C13' H13F . . 109.5 ?
O14 C14 O15 . . 124.85(12) ?
O14 C14 C5 . . 126.04(12) ?
O15 C14 C5 . . 109.10(11) ?
C14 O15 C15 . . 115.88(11) ?
O15 C15 H15A . . 109.5 ?
O15 C15 H15B . . 109.5 ?
H15A C15 H15B . . 109.5 ?
O15 C15 H15C . . 109.5 ?
H15A C15 H15C . . 109.5 ?
H15B C15 H15C . . 109.5 ?
O16 C16 O17 . . 124.64(12) ?
O16 C16 C6 . . 127.35(12) ?
O17 C16 C6 . . 108.01(10) ?
C16 O17 C17 . . 116.09(10) ?
O17 C17 H17A . . 109.5 ?
O17 C17 H17B . . 109.5 ?
H17A C17 H17B . . 109.5 ?
O17 C17 H17C . . 109.5 ?
H17A C17 H17C . . 109.5 ?
H17B C17 H17C . . 109.5 ?
C19 C18 C23 . . 121.92(12) ?
C19 C18 S1 . . 119.01(10) ?
C23 C18 S1 . . 118.95(10) ?
C18 C19 C20 . . 119.34(12) ?
C18 C19 H19 . . 120.3 ?
C20 C19 H19 . . 120.3 ?
C19 C20 C21 . . 118.86(12) ?
C19 C20 H20 . . 120.6 ?
C21 C20 H20 . . 120.6 ?
C22 C21 C20 . . 121.45(13) ?
C22 C21 C24 . . 118.61(13) ?
C20 C21 C24 . . 119.93(13) ?
C23 C22 C21 . . 119.65(12) ?
C23 C22 H22 . . 120.2 ?
C21 C22 H22 . . 120.2 ?
C22 C23 C18 . . 118.72(12) ?
C22 C23 H23 . . 120.6 ?
C18 C23 H23 . . 120.6 ?
F2 C24 F3 . . 107.37(13) ?
F2 C24 F1 . . 106.36(13) ?
F3 C24 F1 . . 105.22(13) ?
F2 C24 C21 . . 112.84(13) ?
F3 C24 C21 . . 112.32(13) ?
F1 C24 C21 . . 112.23(11) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
S1 O1 . 1.4314(9) ?
S1 O2 . 1.4338(10) ?
S1 N8 . 1.6359(10) ?
S1 C18 . 1.7642(13) ?
F1 C24 . 1.3434(17) ?
F2 C24 . 1.334(2) ?
F3 C24 . 1.343(2) ?
C1 C2 . 1.3857(18) ?
C1 C12B . 1.4129(17) ?
C1 H1 . 0.9500 ?
C2 C3 . 1.4096(18) ?
C2 H2 . 0.9500 ?
C3 C3A . 1.3805(17) ?
C3 C13' . 1.507(10) ?
C3 C13 . 1.509(9) ?
C3A C12C . 1.4001(17) ?
C3A C4 . 1.5340(17) ?
C4 O13 . 1.4439(15) ?
C4 C5 . 1.5411(17) ?
C4 H4 . 1.0000 ?
C5 C6 . 1.3416(18) ?
C5 C14 . 1.4820(17) ?
C6 C16 . 1.4795(17) ?
C6 C6A . 1.5517(16) ?
C6A O13 . 1.4466(13) ?
C6A C7 . 1.5198(16) ?
C6A C12C . 1.5358(16) ?
C7 N8 . 1.4680(15) ?
C7 H7A . 0.9900 ?
C7 H7B . 0.9900 ?
N8 C8A . 1.4405(15) ?
C8A C9 . 1.3928(17) ?
C8A C12A . 1.4031(17) ?
C9 C10 . 1.3877(18) ?
C9 H9 . 0.9500 ?
C10 C11 . 1.3910(19) ?
C10 H10 . 0.9500 ?
C11 C12 . 1.3877(18) ?
C11 H11 . 0.9500 ?
C12 C12A . 1.4034(16) ?
C12 H12 . 0.9500 ?
C12A C12B . 1.4819(17) ?
C12B C12C . 1.3816(16) ?
C13 H13A . 0.9800 ?
C13 H13B . 0.9800 ?
C13 H13C . 0.9800 ?
C13' H13D . 0.9800 ?
C13' H13E . 0.9800 ?
C13' H13F . 0.9800 ?
C14 O14 . 1.2022(18) ?
C14 O15 . 1.3400(17) ?
O15 C15 . 1.4562(15) ?
C15 H15A . 0.9800 ?
C15 H15B . 0.9800 ?
C15 H15C . 0.9800 ?
C16 O16 . 1.2045(16) ?
C16 O17 . 1.3452(15) ?
O17 C17 . 1.4378(15) ?
C17 H17A . 0.9800 ?
C17 H17B . 0.9800 ?
C17 H17C . 0.9800 ?
C18 C19 . 1.3876(17) ?
C18 C23 . 1.3899(18) ?
C19 C20 . 1.390(2) ?
C19 H19 . 0.9500 ?
C20 C21 . 1.393(2) ?
C20 H20 . 0.9500 ?
C21 C22 . 1.391(2) ?
C21 C24 . 1.4961(19) ?
C22 C23 . 1.3854(19) ?
C22 H22 . 0.9500 ?
C23 H23 . 0.9500 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C4 H4 O16 2_646 1.00 2.49 3.3893(16) 149 yes
C7 H7A O1 . 0.99 2.35 2.8481(15) 111 yes
C7 H7B O17 . 0.99 2.46 3.0071(14) 115 yes
C12 H12 O2 1_655 0.95 2.55 3.1357(15) 120 yes
C15 H15A O13 1_655 0.98 2.47 3.3741(17) 153 yes
C17 H17B F1 1_665 0.98 2.54 3.3033(17) 135 yes
C19 H19 O2 . 0.95 2.52 2.9003(17) 104 yes
C22 H22 O14 2_646 0.95 2.37 3.2698(19) 158 yes
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C12B C1 C2 C3 . . . . -0.27(19) ?
C1 C2 C3 C3A . . . . 0.97(18) ?
C1 C2 C3 C13' . . . . -179.4(8) ?
C1 C2 C3 C13 . . . . 180.0(7) ?
C2 C3 C3A C12C . . . . -0.53(17) ?
C13' C3 C3A C12C . . . . 179.9(8) ?
C13 C3 C3A C12C . . . . -179.5(7) ?
C2 C3 C3A C4 . . . . -177.38(12) ?
C13' C3 C3A C4 . . . . 3.0(8) ?
C13 C3 C3A C4 . . . . 3.6(7) ?
C3 C3A C4 O13 . . . . -148.68(13) ?
C12C C3A C4 O13 . . . . 34.06(11) ?
C3 C3A C4 C5 . . . . 107.93(15) ?
C12C C3A C4 C5 . . . . -69.34(11) ?
O13 C4 C5 C6 . . . . -33.53(11) ?
C3A C4 C5 C6 . . . . 70.27(12) ?
O13 C4 C5 C14 . . . . 158.45(10) ?
C3A C4 C5 C14 . . . . -97.75(13) ?
C14 C5 C6 C16 . . . . 4.6(2) ?
C4 C5 C6 C16 . . . . -162.42(11) ?
C14 C5 C6 C6A . . . . 167.07(12) ?
C4 C5 C6 C6A . . . . 0.07(12) ?
C5 C6 C6A O13 . . . . 33.30(11) ?
C16 C6 C6A O13 . . . . -162.73(10) ?
C5 C6 C6A C7 . . . . 153.40(10) ?
C16 C6 C6A C7 . . . . -42.62(15) ?
C5 C6 C6A C12C . . . . -69.93(11) ?
C16 C6 C6A C12C . . . . 94.05(12) ?
O13 C6A C7 N8 . . . . -105.16(11) ?
C12C C6A C7 N8 . . . . 10.18(15) ?
C6 C6A C7 N8 . . . . 140.52(10) ?
C6A C7 N8 C8A . . . . -72.75(13) ?
C6A C7 N8 S1 . . . . 98.88(11) ?
O1 S1 N8 C8A . . . . -170.14(9) ?
O2 S1 N8 C8A . . . . -39.32(10) ?
C18 S1 N8 C8A . . . . 74.73(10) ?
O1 S1 N8 C7 . . . . 18.29(11) ?
O2 S1 N8 C7 . . . . 149.11(9) ?
C18 S1 N8 C7 . . . . -96.85(10) ?
C7 N8 C8A C9 . . . . -107.68(13) ?
S1 N8 C8A C9 . . . . 80.47(13) ?
C7 N8 C8A C12A . . . . 70.01(15) ?
S1 N8 C8A C12A . . . . -101.83(12) ?
C12A C8A C9 C10 . . . . -0.56(19) ?
N8 C8A C9 C10 . . . . 177.14(11) ?
C8A C9 C10 C11 . . . . -0.2(2) ?
C9 C10 C11 C12 . . . . 0.9(2) ?
C10 C11 C12 C12A . . . . -0.7(2) ?
C9 C8A C12A C12 . . . . 0.70(17) ?
N8 C8A C12A C12 . . . . -176.93(10) ?
C9 C8A C12A C12B . . . . 179.17(11) ?
N8 C8A C12A C12B . . . . 1.54(17) ?
C11 C12 C12A C8A . . . . -0.05(18) ?
C11 C12 C12A C12B . . . . -178.57(11) ?
C2 C1 C12B C12C . . . . -0.87(17) ?
C2 C1 C12B C12A . . . . 177.47(11) ?
C8A C12A C12B C12C . . . . -34.98(17) ?
C12 C12A C12B C12C . . . . 143.46(12) ?
C8A C12A C12B C1 . . . . 146.80(12) ?
C12 C12A C12B C1 . . . . -34.76(17) ?
C1 C12B C12C C3A . . . . 1.32(17) ?
C12A C12B C12C C3A . . . . -176.99(11) ?
C1 C12B C12C C6A . . . . 177.79(11) ?
C12A C12B C12C C6A . . . . -0.5(2) ?
C3 C3A C12C C12B . . . . -0.65(18) ?
C4 C3A C12C C12B . . . . 177.00(11) ?
C3 C3A C12C C6A . . . . -177.97(11) ?
C4 C3A C12C C6A . . . . -0.32(11) ?
O13 C6A C12C C12B . . . . 149.70(12) ?
C7 C6A C12C C12B . . . . 28.95(18) ?
C6 C6A C12C C12B . . . . -107.51(14) ?
O13 C6A C12C C3A . . . . -33.39(11) ?
C7 C6A C12C C3A . . . . -154.14(10) ?
C6 C6A C12C C3A . . . . 69.41(11) ?
C3A C4 O13 C6A . . . . -54.37(10) ?
C5 C4 O13 C6A . . . . 53.28(10) ?
C7 C6A O13 C4 . . . . -179.14(10) ?
C12C C6A O13 C4 . . . . 53.93(10) ?
C6 C6A O13 C4 . . . . -53.03(10) ?
C6 C5 C14 O14 . . . . 36.1(2) ?
C4 C5 C14 O14 . . . . -158.94(13) ?
C6 C5 C14 O15 . . . . -144.93(13) ?
C4 C5 C14 O15 . . . . 20.01(16) ?
O14 C14 O15 C15 . . . . -3.06(18) ?
C5 C14 O15 C15 . . . . 177.98(10) ?
C5 C6 C16 O16 . . . . -44.8(2) ?
C6A C6 C16 O16 . . . . 155.42(12) ?
C5 C6 C16 O17 . . . . 135.61(13) ?
C6A C6 C16 O17 . . . . -24.19(14) ?
O16 C16 O17 C17 . . . . 8.00(17) ?
C6 C16 O17 C17 . . . . -172.38(10) ?
O1 S1 C18 C19 . . . . 152.89(10) ?
O2 S1 C18 C19 . . . . 20.83(11) ?
N8 S1 C18 C19 . . . . -93.20(11) ?
O1 S1 C18 C23 . . . . -30.97(11) ?
O2 S1 C18 C23 . . . . -163.03(10) ?
N8 S1 C18 C23 . . . . 82.94(11) ?
C23 C18 C19 C20 . . . . -2.14(19) ?
S1 C18 C19 C20 . . . . 173.88(10) ?
C18 C19 C20 C21 . . . . 0.4(2) ?
C19 C20 C21 C22 . . . . 1.6(2) ?
C19 C20 C21 C24 . . . . -179.74(12) ?
C20 C21 C22 C23 . . . . -1.9(2) ?
C24 C21 C22 C23 . . . . 179.43(12) ?
C21 C22 C23 C18 . . . . 0.18(19) ?
C19 C18 C23 C22 . . . . 1.85(19) ?
S1 C18 C23 C22 . . . . -174.17(9) ?
C22 C21 C24 F2 . . . . -158.19(13) ?
C20 C21 C24 F2 . . . . 23.13(19) ?
C22 C21 C24 F3 . . . . -36.65(18) ?
C20 C21 C24 F3 . . . . 144.67(14) ?
C22 C21 C24 F1 . . . . 81.66(17) ?
C20 C21 C24 F1 . . . . -97.02(16) ?