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In the title compound, C17H10F6O4S2·0.25C3H6O, there are two non-solvent molecules in the asymmetric unit, with different conformations. One is a photo-active anti­parallel conformation in which the reactive C atoms are separated by 3.569 (6) Å. The other is a photo-inactive parallel conformation in which the reactive C atoms are separated by 4.541 (7) Å.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806023609/bi2015sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806023609/bi2015Isup2.hkl
Contains datablock I

CCDC reference: 613579

Key indicators

  • Single-crystal X-ray study
  • T = 295 K
  • Mean [sigma](C-C) = 0.004 Å
  • Disorder in solvent or counterion
  • R factor = 0.060
  • wR factor = 0.149
  • Data-to-parameter ratio = 12.2

checkCIF/PLATON results

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Alert level C PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low ....... 0.97 PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ .... ? PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............ 0.25 Ratio PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C3 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C4 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C5 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C20 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C21 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C22 PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for C36 PLAT302_ALERT_4_C Anion/Solvent Disorder ......................... 50.00 Perc. PLAT431_ALERT_2_C Short Inter HL..A Contact F6 .. O1 .. 2.87 Ang.
Alert level G REFLT03_ALERT_1_G ALERT: Expected hkl max differ from CIF values From the CIF: _diffrn_reflns_theta_max 25.00 From the CIF: _reflns_number_total 6969 From the CIF: _diffrn_reflns_limit_ max hkl 10. 16. 19. From the CIF: _diffrn_reflns_limit_ min hkl 0. -16. -19. TEST1: Expected hkl limits for theta max Calculated maximum hkl 10. 18. 19. Calculated minimum hkl -10. -18. -19.
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 13 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 4 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 7 ALERT type 2 Indicator that the structure model may be wrong or deficient 1 ALERT type 3 Indicator that the structure quality may be low 2 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: XSCANS (Bruker, 1997); cell refinement: XSCANS; data reduction: XSCANS; program(s) used to solve structure: SHELXTL (Bruker, 1997); program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL.

5,5'-Dimethyl-4,4'-(3,3,4,4,5,5-hexafluorocyclopentene-1,2-diyl)bis(thiophene- 2-carboxylic acid) acetone 0.25-solvate top
Crystal data top
C17H10F6O4S2·0.25C3H6OZ = 4
Mr = 470.89F(000) = 952
Triclinic, P1Dx = 1.530 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 8.8885 (11) ÅCell parameters from 59 reflections
b = 15.1907 (17) Åθ = 2.6–12.6°
c = 16.734 (2) ŵ = 0.34 mm1
α = 68.855 (8)°T = 295 K
β = 84.902 (9)°Prism, colorless
γ = 75.965 (10)°0.5 × 0.3 × 0.2 mm
V = 2044.5 (4) Å3
Data collection top
Bruker P4
diffractometer
Rint = 0.026
Radiation source: fine-focus sealed tubeθmax = 25.0°, θmin = 2.3°
Graphite monochromatorh = 010
ω scansk = 1616
7484 measured reflectionsl = 1919
6969 independent reflections3 standard reflections every 97 reflections
3915 reflections with I > 2σ(I) intensity decay: none
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.060Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.149H-atom parameters constrained
S = 1.02 w = 1/[σ2(Fo2) + (0.001P)2 + 4.P]
where P = (Fo2 + 2Fc2)/3
6969 reflections(Δ/σ)max = 0.003
570 parametersΔρmax = 0.62 e Å3
10 restraintsΔρmin = 0.33 e Å3
Special details top

Experimental. IR (KBr, ν, cm-1): 742.6, 982.1, 1048.7, 1155.5, 1271.5, 1337.4, 1437.7, 156.1, 1700.6, 2854.4, 2913.8, 330.4. 1H NMR (CDCl3): δ 2.10 (s, 6H), 4.72 (s, 2H), 10.8 (s, 2H). MS m/z (M-): 454.

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
S11.19205 (10)0.74957 (5)0.39120 (5)0.0703 (3)
S21.02762 (10)1.08593 (6)0.07307 (6)0.0792 (3)
S30.09609 (10)0.39194 (5)0.45779 (6)0.0747 (3)
S40.64401 (10)0.35530 (6)0.18364 (6)0.0832 (3)
O11.4763 (2)0.59428 (14)0.41921 (13)0.0738 (7)
O21.4186 (3)0.52955 (14)0.32863 (15)0.0916 (8)
H2A1.49940.48980.34740.137*
O30.8548 (3)1.28242 (16)0.01475 (18)0.1050 (10)
O40.6164 (3)1.25527 (16)0.01466 (16)0.0942 (9)
H4A0.59141.31400.01040.141*
O50.3017 (2)0.41552 (15)0.35934 (15)0.0886 (7)
O60.2366 (2)0.49106 (13)0.43895 (13)0.0739 (7)
H6A0.32920.51750.43360.111*
O70.4917 (3)0.55907 (17)0.08137 (18)0.1065 (10)
O80.2510 (3)0.54494 (17)0.12385 (19)0.1130 (11)
H8B0.22770.59430.08160.169*
F10.5366 (2)0.91163 (14)0.16565 (15)0.1070 (8)
F20.6447 (2)0.90601 (16)0.04732 (13)0.1080 (8)
F30.5217 (2)0.73916 (17)0.1815 (2)0.1534 (13)
F40.7144 (4)0.72465 (18)0.09837 (18)0.1558 (11)
F50.8544 (3)0.62425 (14)0.2378 (2)0.1508 (11)
F60.6955 (3)0.69443 (18)0.31087 (17)0.1417 (10)
F70.4814 (3)0.06947 (15)0.23910 (16)0.1611 (10)
F80.5587 (3)0.01724 (15)0.3701 (2)0.1431 (12)
F90.2122 (3)0.03388 (17)0.28494 (16)0.1397 (9)
F100.3433 (3)0.07071 (14)0.39361 (19)0.1480 (12)
F110.0562 (2)0.08947 (13)0.39895 (16)0.1128 (8)
F120.2453 (3)0.03370 (14)0.48653 (14)0.1130 (9)
C10.8711 (3)0.78212 (19)0.22515 (19)0.0623 (9)
C20.8097 (3)0.86889 (19)0.16554 (18)0.0607 (9)
C30.6602 (3)0.8647 (2)0.1324 (2)0.0727 (10)
C40.6582 (4)0.7583 (3)0.1644 (3)0.0949 (13)
C50.7756 (4)0.7103 (2)0.2345 (3)0.0874 (13)
C61.0214 (3)0.80153 (19)0.33484 (19)0.0637 (9)
C71.0045 (3)0.75323 (19)0.28233 (19)0.0617 (9)
C81.1303 (3)0.67189 (19)0.29009 (19)0.0654 (9)
H8A1.13630.63010.26020.078*
C91.2394 (3)0.66215 (19)0.34549 (19)0.0627 (9)
C100.9148 (4)0.8876 (2)0.3479 (2)0.0881 (12)
H10A0.80930.88470.34330.132*
H10B0.93480.94570.30500.132*
H10C0.93150.88770.40370.132*
C111.3888 (3)0.59142 (19)0.36728 (19)0.0669 (9)
C121.0163 (3)0.9684 (2)0.12016 (18)0.0649 (9)
C130.8638 (3)0.9591 (2)0.13173 (18)0.0610 (9)
C140.7583 (3)1.0509 (2)0.09955 (19)0.0683 (10)
H14A0.65111.05890.10130.082*
C150.8311 (4)1.1258 (2)0.06589 (19)0.0708 (10)
C161.1650 (3)0.8920 (2)0.1386 (2)0.0781 (11)
H16A1.14910.83490.13160.117*
H16B1.19680.87640.19640.117*
H16C1.24400.91580.09960.117*
C170.7633 (4)1.2284 (2)0.0198 (2)0.0808 (11)
C180.2570 (3)0.17558 (19)0.36835 (19)0.0650 (9)
C190.3824 (3)0.17218 (19)0.3185 (2)0.0682 (9)
C200.4345 (4)0.0717 (2)0.3140 (3)0.0957 (13)
C210.3016 (5)0.0232 (2)0.3500 (3)0.0927 (13)
C220.2074 (4)0.0812 (2)0.4022 (2)0.0762 (11)
C230.2331 (3)0.3004 (2)0.4391 (2)0.0696 (10)
C240.1698 (3)0.25780 (19)0.39359 (18)0.0603 (9)
C250.0110 (3)0.29972 (19)0.37594 (19)0.0655 (9)
H25A0.04930.27900.34680.079*
C260.0448 (3)0.37337 (19)0.40580 (18)0.0617 (9)
C270.3965 (4)0.2755 (2)0.4704 (2)0.0943 (12)
H27A0.43560.20650.48900.141*
H27B0.39810.29720.51750.141*
H27C0.46030.30670.42480.141*
C280.2053 (3)0.4291 (2)0.40033 (19)0.0671 (10)
C290.6110 (4)0.2461 (2)0.2501 (2)0.0721 (10)
C300.4552 (3)0.2516 (2)0.2677 (2)0.0675 (9)
C310.3659 (4)0.3463 (2)0.2261 (2)0.0768 (11)
H31A0.25880.36360.23150.092*
C320.4514 (4)0.4095 (2)0.1777 (2)0.0772 (11)
C330.7488 (4)0.1630 (3)0.2816 (3)0.1027 (15)
H33A0.74880.13800.34310.154*
H33B0.84230.18510.26130.154*
H33C0.74340.11280.26060.154*
C340.3977 (4)0.5106 (2)0.1242 (2)0.0875 (12)
O90.0476 (6)0.2636 (4)0.1921 (3)0.1075 (18)0.50
C350.1823 (8)0.3143 (7)0.0649 (4)0.231 (3)0.50
H35A0.24640.36010.05320.346*0.50
H35B0.13080.32420.01320.346*0.50
H35C0.24560.24960.08550.346*0.50
C360.0668 (7)0.3278 (4)0.1297 (4)0.123 (3)0.50
C370.0119 (9)0.4300 (4)0.1064 (7)0.190 (4)0.50
H37A0.01950.45650.14460.284*0.50
H37B0.12210.43590.11050.284*0.50
H37C0.01500.46490.04870.284*0.50
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
S10.0704 (5)0.0604 (4)0.0701 (4)0.0007 (4)0.0038 (4)0.0196 (3)
S20.0674 (4)0.0795 (5)0.0815 (5)0.0281 (4)0.0017 (4)0.0099 (4)
S30.0659 (5)0.0645 (4)0.0981 (5)0.0066 (4)0.0047 (4)0.0381 (4)
S40.0709 (5)0.0795 (5)0.0973 (6)0.0181 (4)0.0030 (4)0.0291 (4)
O10.0609 (12)0.0739 (12)0.0792 (13)0.0026 (10)0.0072 (10)0.0248 (10)
O20.0696 (13)0.0740 (12)0.1316 (17)0.0126 (11)0.0252 (12)0.0493 (11)
O30.0883 (15)0.0751 (14)0.129 (2)0.0287 (12)0.0119 (15)0.0002 (14)
O40.0838 (15)0.0666 (13)0.1139 (18)0.0124 (12)0.0052 (14)0.0120 (12)
O50.0650 (13)0.0877 (12)0.1216 (15)0.0057 (11)0.0195 (12)0.0572 (11)
O60.0643 (12)0.0663 (11)0.0883 (13)0.0037 (10)0.0032 (10)0.0350 (9)
O70.0963 (16)0.0760 (14)0.129 (2)0.0242 (13)0.0165 (16)0.0150 (14)
O80.0909 (17)0.0697 (14)0.142 (2)0.0113 (13)0.0051 (17)0.0024 (15)
F10.0477 (9)0.1037 (12)0.1702 (18)0.0086 (9)0.0074 (11)0.0561 (12)
F20.0935 (12)0.1312 (15)0.0944 (13)0.0418 (11)0.0242 (11)0.0176 (12)
F30.0795 (12)0.1094 (15)0.236 (3)0.0440 (11)0.0282 (16)0.0014 (17)
F40.187 (3)0.1324 (16)0.171 (2)0.0208 (18)0.0316 (19)0.0830 (14)
F50.1073 (15)0.0698 (11)0.279 (3)0.0059 (11)0.0609 (17)0.0605 (14)
F60.1337 (16)0.1452 (17)0.132 (2)0.0801 (14)0.0138 (15)0.0035 (15)
F70.217 (2)0.1248 (12)0.1897 (16)0.0748 (14)0.1151 (16)0.1149 (11)
F80.0901 (15)0.0753 (13)0.234 (3)0.0172 (12)0.0091 (17)0.0400 (15)
F90.1478 (19)0.1645 (16)0.1513 (17)0.0615 (15)0.0048 (15)0.0919 (13)
F100.152 (2)0.0527 (10)0.218 (3)0.0073 (13)0.0371 (19)0.0417 (13)
F110.0765 (12)0.0754 (11)0.186 (2)0.0201 (10)0.0015 (13)0.0436 (12)
F120.1468 (18)0.0752 (12)0.0994 (14)0.0223 (12)0.0042 (14)0.0127 (11)
C10.0458 (14)0.0577 (14)0.0792 (18)0.0086 (12)0.0042 (13)0.0220 (13)
C20.0475 (14)0.0632 (15)0.0683 (17)0.0118 (12)0.0051 (13)0.0212 (13)
C30.0518 (16)0.0743 (18)0.082 (2)0.0113 (14)0.0053 (15)0.0157 (16)
C40.070 (2)0.084 (2)0.129 (3)0.0228 (17)0.012 (2)0.029 (2)
C50.0656 (19)0.0614 (18)0.123 (3)0.0085 (16)0.004 (2)0.0203 (18)
C60.0582 (16)0.0526 (14)0.0693 (17)0.0039 (13)0.0060 (14)0.0156 (13)
C70.0515 (15)0.0511 (14)0.0713 (17)0.0044 (12)0.0011 (14)0.0133 (13)
C80.0638 (17)0.0502 (14)0.0784 (18)0.0071 (13)0.0005 (15)0.0218 (13)
C90.0562 (16)0.0526 (14)0.0725 (17)0.0050 (13)0.0024 (14)0.0195 (13)
C100.087 (2)0.0772 (19)0.089 (2)0.0148 (18)0.0046 (18)0.0359 (16)
C110.0631 (17)0.0501 (14)0.0796 (19)0.0047 (13)0.0037 (15)0.0195 (14)
C120.0555 (15)0.0724 (17)0.0583 (16)0.0160 (14)0.0011 (13)0.0119 (13)
C130.0530 (15)0.0609 (15)0.0600 (16)0.0107 (13)0.0003 (13)0.0118 (13)
C140.0552 (16)0.0712 (17)0.0711 (18)0.0128 (14)0.0023 (14)0.0178 (14)
C150.0665 (17)0.0668 (17)0.0686 (18)0.0135 (15)0.0054 (15)0.0113 (14)
C160.0518 (16)0.089 (2)0.077 (2)0.0146 (15)0.0057 (15)0.0122 (17)
C170.082 (2)0.0722 (19)0.080 (2)0.0190 (17)0.0059 (18)0.0148 (16)
C180.0580 (16)0.0524 (14)0.0779 (18)0.0015 (13)0.0051 (14)0.0208 (13)
C190.0621 (17)0.0496 (14)0.0862 (19)0.0018 (13)0.0064 (15)0.0239 (13)
C200.083 (2)0.0614 (17)0.138 (3)0.0000 (17)0.013 (2)0.0423 (18)
C210.100 (3)0.0586 (17)0.120 (3)0.0125 (18)0.002 (2)0.0354 (17)
C220.0636 (18)0.0595 (16)0.097 (2)0.0049 (15)0.0079 (17)0.0213 (16)
C230.0586 (16)0.0578 (15)0.087 (2)0.0052 (14)0.0054 (15)0.0235 (14)
C240.0574 (16)0.0508 (14)0.0680 (16)0.0059 (12)0.0012 (13)0.0192 (12)
C250.0608 (16)0.0596 (15)0.0748 (17)0.0059 (13)0.0042 (14)0.0262 (13)
C260.0531 (15)0.0555 (14)0.0695 (17)0.0047 (13)0.0014 (13)0.0185 (13)
C270.0674 (19)0.093 (2)0.133 (3)0.0057 (17)0.0242 (19)0.0548 (18)
C280.0639 (17)0.0543 (15)0.0725 (18)0.0034 (14)0.0005 (15)0.0162 (14)
C290.0717 (19)0.0669 (16)0.0773 (18)0.0091 (15)0.0063 (15)0.0277 (14)
C300.0619 (17)0.0560 (14)0.0821 (18)0.0054 (13)0.0035 (15)0.0270 (13)
C310.0590 (17)0.0631 (17)0.097 (2)0.0048 (15)0.0018 (17)0.0210 (16)
C320.075 (2)0.0633 (16)0.088 (2)0.0094 (15)0.0005 (17)0.0245 (15)
C330.065 (2)0.089 (2)0.140 (3)0.0022 (19)0.018 (2)0.029 (2)
C340.074 (2)0.0689 (19)0.109 (3)0.0091 (17)0.007 (2)0.0217 (18)
O90.101 (3)0.151 (4)0.089 (3)0.060 (3)0.011 (3)0.046 (3)
C350.237 (6)0.484 (8)0.137 (5)0.286 (5)0.100 (5)0.196 (5)
C360.127 (4)0.177 (5)0.094 (5)0.109 (4)0.024 (4)0.029 (4)
C370.147 (5)0.240 (7)0.208 (10)0.157 (4)0.033 (6)0.028 (7)
Geometric parameters (Å, º) top
S1—C91.712 (3)C10—H10B0.960
S1—C61.717 (3)C10—H10C0.960
S2—C121.696 (3)C12—C131.386 (4)
S2—C151.704 (3)C12—C161.503 (4)
S3—C231.714 (3)C13—C141.424 (4)
S3—C261.717 (3)C14—C151.364 (4)
S4—C321.705 (3)C14—H14A0.930
S4—C291.710 (3)C15—C171.465 (4)
O1—C111.235 (4)C16—H16A0.960
O2—C111.288 (4)C16—H16B0.960
O2—H2A0.820C16—H16C0.960
O3—C171.252 (4)C18—C191.333 (4)
O4—C171.271 (4)C18—C241.481 (4)
O4—H4A0.820C18—C221.499 (4)
O5—C281.241 (4)C19—C301.463 (4)
O6—C281.288 (4)C19—C201.512 (4)
O6—H6A0.820C20—C211.509 (5)
O7—C341.251 (4)C21—C221.519 (5)
O8—C341.281 (4)C23—C241.387 (5)
O8—H8B0.820C23—C271.501 (4)
F1—C31.350 (4)C24—C251.409 (4)
F2—C31.337 (4)C25—C261.355 (4)
F3—C41.299 (4)C25—H25A0.930
F4—C41.385 (5)C26—C281.464 (4)
F5—C51.309 (4)C27—H27A0.960
F6—C51.378 (4)C27—H27B0.960
F7—C201.294 (5)C27—H27C0.960
F8—C201.402 (4)C29—C301.378 (4)
F9—C211.344 (5)C29—C331.502 (4)
F10—C211.321 (4)C30—C311.417 (4)
F11—C221.323 (4)C31—C321.356 (4)
F12—C221.363 (4)C31—H31A0.930
C1—C21.353 (3)C32—C341.454 (4)
C1—C71.470 (4)C33—H33A0.960
C1—C51.496 (5)C33—H33B0.960
C2—C131.464 (4)C33—H33C0.960
C2—C31.508 (4)O9—C361.178 (6)
C3—C41.512 (5)C35—C361.461 (7)
C4—C51.492 (5)C35—H35A0.960
C6—C71.369 (5)C35—H35B0.960
C6—C101.491 (4)C35—H35C0.960
C7—C81.426 (4)C36—C371.462 (7)
C8—C91.347 (4)C37—H37A0.960
C8—H8A0.930C37—H37B0.960
C9—C111.471 (4)C37—H37C0.960
C10—H10A0.960
C9—S1—C691.83 (15)C18—C19—C20109.1 (3)
C12—S2—C1592.59 (15)C30—C19—C20122.4 (3)
C23—S3—C2692.18 (16)F7—C20—F8106.2 (3)
C32—S4—C2992.39 (15)F7—C20—C21114.4 (4)
C11—O2—H2A109.5F8—C20—C21105.3 (3)
C17—O4—H4A109.5F7—C20—C19114.8 (3)
C28—O6—H6A109.5F8—C20—C19110.4 (3)
C34—O8—H8B109.5C21—C20—C19105.4 (3)
C2—C1—C7130.1 (3)F10—C21—F9106.9 (3)
C2—C1—C5110.9 (3)F10—C21—C20114.8 (3)
C7—C1—C5118.8 (2)F9—C21—C20108.8 (3)
C1—C2—C13131.2 (3)F10—C21—C22113.6 (3)
C1—C2—C3109.5 (3)F9—C21—C22107.7 (3)
C13—C2—C3119.3 (2)C20—C21—C22104.9 (3)
F2—C3—F1105.8 (2)F11—C22—F12105.0 (3)
F2—C3—C2113.8 (3)F11—C22—C18114.6 (2)
F1—C3—C2110.9 (3)F12—C22—C18110.9 (3)
F2—C3—C4112.6 (3)F11—C22—C21113.4 (3)
F1—C3—C4108.5 (3)F12—C22—C21109.0 (2)
C2—C3—C4105.2 (2)C18—C22—C21104.0 (3)
F3—C4—F4105.0 (4)C24—C23—C27128.3 (3)
F3—C4—C5116.8 (3)C24—C23—S3110.7 (2)
F4—C4—C5106.7 (3)C27—C23—S3121.0 (3)
F3—C4—C3115.3 (3)C23—C24—C25112.4 (3)
F4—C4—C3106.8 (3)C23—C24—C18124.1 (3)
C5—C4—C3105.6 (3)C25—C24—C18123.4 (3)
F5—C5—F6104.8 (3)C26—C25—C24113.2 (3)
F5—C5—C4114.3 (4)C26—C25—H25A123.4
F6—C5—C4107.1 (3)C24—C25—H25A123.4
F5—C5—C1115.2 (3)C25—C26—C28126.4 (3)
F6—C5—C1109.3 (3)C25—C26—S3111.5 (2)
C4—C5—C1105.9 (3)C28—C26—S3122.0 (2)
C7—C6—C10129.1 (3)C23—C27—H27A109.5
C7—C6—S1111.2 (2)C23—C27—H27B109.5
C10—C6—S1119.7 (3)H27A—C27—H27B109.5
C6—C7—C8112.2 (3)C23—C27—H27C109.5
C6—C7—C1123.5 (2)H27A—C27—H27C109.5
C8—C7—C1124.2 (3)H27B—C27—H27C109.5
C9—C8—C7112.7 (3)O5—C28—O6124.0 (3)
C9—C8—H8A123.7O5—C28—C26119.6 (3)
C7—C8—H8A123.7O6—C28—C26116.4 (3)
C8—C9—C11129.0 (3)C30—C29—C33130.7 (3)
C8—C9—S1112.1 (2)C30—C29—S4111.4 (2)
C11—C9—S1118.8 (2)C33—C29—S4117.9 (2)
C6—C10—H10A109.5C29—C30—C31111.4 (3)
C6—C10—H10B109.5C29—C30—C19127.0 (2)
H10A—C10—H10B109.5C31—C30—C19121.5 (3)
C6—C10—H10C109.5C32—C31—C30113.7 (3)
H10A—C10—H10C109.5C32—C31—H31A123.2
H10B—C10—H10C109.5C30—C31—H31A123.2
O1—C11—O2124.5 (3)C31—C32—C34128.3 (3)
O1—C11—C9120.1 (3)C31—C32—S4111.2 (2)
O2—C11—C9115.4 (3)C34—C32—S4120.5 (3)
C13—C12—C16130.1 (3)C29—C33—H33A109.5
C13—C12—S2111.7 (2)C29—C33—H33B109.5
C16—C12—S2118.1 (2)H33A—C33—H33B109.5
C12—C13—C14111.3 (3)C29—C33—H33C109.5
C12—C13—C2127.0 (2)H33A—C33—H33C109.5
C14—C13—C2121.5 (3)H33B—C33—H33C109.5
C15—C14—C13112.9 (3)O7—C34—O8123.4 (3)
C15—C14—H14A123.6O7—C34—C32120.7 (3)
C13—C14—H14A123.6O8—C34—C32116.0 (3)
C14—C15—C17128.7 (3)C36—C35—H35A109.5
C14—C15—S2111.5 (2)C36—C35—H35B109.5
C17—C15—S2119.5 (2)H35A—C35—H35B109.5
C12—C16—H16A109.5C36—C35—H35C109.5
C12—C16—H16B109.5H35A—C35—H35C109.5
H16A—C16—H16B109.5H35B—C35—H35C109.5
C12—C16—H16C109.5O9—C36—C35122.6 (6)
H16A—C16—H16C109.5O9—C36—C37127.1 (7)
H16B—C16—H16C109.5C35—C36—C37110.3 (6)
O3—C17—O4124.7 (3)C36—C37—H37A109.5
O3—C17—C15117.4 (3)C36—C37—H37B109.5
O4—C17—C15117.8 (3)H37A—C37—H37B109.5
C19—C18—C24128.1 (3)C36—C37—H37C109.5
C19—C18—C22112.4 (3)H37A—C37—H37C109.5
C24—C18—C22119.5 (3)H37B—C37—H37C109.5
C18—C19—C30128.3 (3)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O2—H2A···O5i0.821.842.635 (3)164
O4—H4A···O7ii0.821.872.674 (3)168
O6—H6A···O1iii0.821.822.630 (3)171
O8—H8B···O3ii0.821.812.598 (3)162
Symmetry codes: (i) x+2, y, z; (ii) x+1, y+2, z; (iii) x2, y, z.
 

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