Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S160053680601227X/bt2047sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S160053680601227X/bt2047Isup2.hkl |
CCDC reference: 608582
Key indicators
- Single-crystal X-ray study
- T = 297 K
- Mean (C-C) = 0.005 Å
- R factor = 0.047
- wR factor = 0.172
- Data-to-parameter ratio = 15.9
checkCIF/PLATON results
No syntax errors found
Alert level C PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ? PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for S5 PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 5 PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 3 C7 H10 N
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 5 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 1 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 1 ALERT type 4 Improvement, methodology, query or suggestion
Data collection: MSC/AFC Diffractometer Control Software (Molecular Structure Corporation, 1999); cell refinement: MSC/AFC Diffractometer Control Software; data reduction: TEXSAN for Windows (Molecular Structure Corporation, 1999); program(s) used to solve structure: SIR92 (Altomare et al., 1994); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: PLATON (Spek, 2003); software used to prepare material for publication: PLATON.
2C7H10N+·C7H4O6S2− | F(000) = 1824 |
Mr = 432.48 | Dx = 1.383 Mg m−3 |
Monoclinic, C2/c | Melting point = 303.6–305.6 K |
Hall symbol: -C 2yc | Mo Kα radiation, λ = 0.71069 Å |
a = 24.686 (5) Å | Cell parameters from 25 reflections |
b = 5.144 (2) Å | θ = 10.1–16.3° |
c = 32.705 (6) Å | µ = 0.20 mm−1 |
β = 90.111 (14)° | T = 297 K |
V = 4153 (2) Å3 | Prism, colourless |
Z = 8 | 0.35 × 0.27 × 0.18 mm |
Rigaku AFC-7R diffractometer | 2396 reflections with I > 2σ(I) |
Radiation source: Rigaku rotating anode | Rint = 0.032 |
Graphite monochromator | θmax = 27.5°, θmin = 3.0° |
ω–2θ scans | h = −32→14 |
Absorption correction: ψ scan (TEXSAN; Molecular Structure Corporation, 1999) | k = 0→6 |
Tmin = 0.934, Tmax = 0.965 | l = −42→42 |
5249 measured reflections | 3 standard reflections every 150 min |
4768 independent reflections | intensity decay: 2.3% |
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.048 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.172 | H atoms treated by a mixture of independent and constrained refinement |
S = 0.87 | w = 1/[σ2(Fo2) + (0.1P)2] where P = (Fo2 + 2Fc2)/3 |
4768 reflections | (Δ/σ)max < 0.001 |
299 parameters | Δρmax = 0.31 e Å−3 |
0 restraints | Δρmin = −0.38 e Å−3 |
Geometry. Bond distances, angles etc. have been calculated using the rounded fractional coordinates. All su's are estimated from the variances of the (full) variance-covariance matrix. The cell e.s.d.'s are taken into account in the estimation of distances, angles and torsion angles |
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. |
x | y | z | Uiso*/Ueq | ||
S5 | 0.48779 (3) | 0.47455 (14) | 0.18196 (2) | 0.0316 (2) | |
O2 | 0.34934 (10) | 0.2368 (6) | 0.03971 (8) | 0.0537 (9) | |
O51 | 0.53661 (10) | 0.3257 (5) | 0.17995 (7) | 0.0514 (9) | |
O52 | 0.45402 (10) | 0.4073 (6) | 0.21680 (7) | 0.0593 (9) | |
O53 | 0.49637 (14) | 0.7531 (5) | 0.18146 (8) | 0.0711 (10) | |
O71 | 0.49407 (10) | −0.1557 (5) | 0.05223 (7) | 0.0459 (8) | |
O72 | 0.41191 (9) | −0.1450 (5) | 0.02373 (7) | 0.0467 (8) | |
C1 | 0.42975 (12) | 0.1405 (6) | 0.07870 (8) | 0.0292 (9) | |
C2 | 0.38301 (12) | 0.2871 (6) | 0.07147 (9) | 0.0336 (9) | |
C3 | 0.37014 (12) | 0.4948 (6) | 0.09728 (9) | 0.0368 (10) | |
C4 | 0.40244 (13) | 0.5528 (6) | 0.13011 (9) | 0.0340 (10) | |
C5 | 0.44823 (12) | 0.4024 (6) | 0.13831 (8) | 0.0286 (8) | |
C6 | 0.46157 (12) | 0.1976 (6) | 0.11296 (9) | 0.0288 (9) | |
C7 | 0.44645 (13) | −0.0709 (6) | 0.05008 (9) | 0.0341 (10) | |
N8A | 0.54934 (12) | 0.3749 (6) | 0.04432 (10) | 0.0379 (9) | |
C1A | 0.63765 (13) | 0.2581 (7) | 0.07593 (10) | 0.0415 (11) | |
C2A | 0.67731 (15) | 0.2316 (8) | 0.04653 (12) | 0.0527 (12) | |
C3A | 0.71649 (15) | 0.0390 (9) | 0.05022 (14) | 0.0633 (16) | |
C4A | 0.71643 (16) | −0.1228 (8) | 0.08334 (14) | 0.0584 (14) | |
C5A | 0.67727 (17) | −0.0961 (8) | 0.11325 (13) | 0.0574 (12) | |
C6A | 0.63804 (15) | 0.0953 (8) | 0.10929 (11) | 0.0497 (12) | |
C7A | 0.59472 (14) | 0.4634 (7) | 0.07083 (11) | 0.0487 (12) | |
N8B | 0.43263 (12) | −0.0641 (8) | 0.25756 (10) | 0.0461 (10) | |
C1B | 0.33757 (13) | −0.1033 (7) | 0.23333 (10) | 0.0391 (10) | |
C2B | 0.30029 (15) | −0.3034 (8) | 0.23159 (12) | 0.0503 (12) | |
C3B | 0.26542 (15) | −0.3248 (8) | 0.19848 (13) | 0.0543 (14) | |
C4B | 0.26757 (14) | −0.1504 (7) | 0.16689 (12) | 0.0497 (12) | |
C5B | 0.30399 (15) | 0.0493 (7) | 0.16847 (12) | 0.0514 (12) | |
C6B | 0.33909 (14) | 0.0738 (7) | 0.20144 (11) | 0.0460 (12) | |
C7B | 0.37482 (15) | −0.0774 (8) | 0.26945 (11) | 0.0526 (14) | |
H2 | 0.3649 (17) | 0.092 (9) | 0.0274 (13) | 0.073 (14)* | |
H3 | 0.33870 | 0.59640 | 0.09200 | 0.0440* | |
H4 | 0.39370 | 0.69560 | 0.14730 | 0.0410* | |
H6 | 0.49260 | 0.09470 | 0.11890 | 0.0350* | |
H2A | 0.67780 | 0.34550 | 0.02360 | 0.0630* | |
H3A | 0.74340 | 0.02010 | 0.02970 | 0.0760* | |
H4A | 0.74330 | −0.25410 | 0.08580 | 0.0700* | |
H5A | 0.67730 | −0.20840 | 0.13630 | 0.0690* | |
H6A | 0.61110 | 0.11430 | 0.12990 | 0.0600* | |
H71A | 0.61070 | 0.61320 | 0.05890 | 0.0580* | |
H72A | 0.58070 | 0.50670 | 0.09700 | 0.0580* | |
H81A | 0.5252 (15) | 0.518 (9) | 0.0438 (12) | 0.063 (12)* | |
H82A | 0.5633 (14) | 0.333 (7) | 0.0192 (12) | 0.042 (10)* | |
H83A | 0.5343 (16) | 0.225 (9) | 0.0544 (12) | 0.061 (12)* | |
H2B | 0.29860 | −0.42700 | 0.25310 | 0.0610* | |
H3B | 0.23960 | −0.46190 | 0.19780 | 0.0650* | |
H4B | 0.24400 | −0.16840 | 0.14400 | 0.0600* | |
H5B | 0.30530 | 0.17240 | 0.14680 | 0.0620* | |
H6B | 0.36440 | 0.21310 | 0.20210 | 0.0550* | |
H71B | 0.36980 | −0.22360 | 0.28680 | 0.0630* | |
H72B | 0.36580 | 0.07680 | 0.28390 | 0.0630* | |
H81B | 0.4409 (16) | −0.194 (8) | 0.2403 (12) | 0.064 (12)* | |
H82B | 0.4557 (17) | −0.080 (8) | 0.2790 (14) | 0.072 (13)* | |
H83B | 0.440 (2) | 0.093 (12) | 0.2424 (18) | 0.073 (12)* |
U11 | U22 | U33 | U12 | U13 | U23 | |
S5 | 0.0395 (4) | 0.0291 (4) | 0.0262 (4) | −0.0013 (3) | −0.0091 (3) | −0.0020 (3) |
O2 | 0.0439 (15) | 0.0694 (19) | 0.0478 (15) | 0.0098 (13) | −0.0225 (12) | −0.0199 (14) |
O51 | 0.0444 (14) | 0.0665 (17) | 0.0433 (14) | 0.0152 (13) | −0.0153 (11) | −0.0131 (12) |
O52 | 0.0532 (16) | 0.098 (2) | 0.0266 (12) | −0.0140 (15) | −0.0028 (11) | −0.0017 (13) |
O53 | 0.117 (2) | 0.0290 (14) | 0.0670 (17) | −0.0093 (14) | −0.0548 (17) | −0.0027 (13) |
O71 | 0.0440 (14) | 0.0457 (14) | 0.0479 (14) | 0.0135 (11) | −0.0035 (11) | −0.0155 (11) |
O72 | 0.0492 (14) | 0.0550 (15) | 0.0360 (13) | −0.0008 (12) | −0.0083 (11) | −0.0190 (11) |
C1 | 0.0329 (16) | 0.0309 (16) | 0.0239 (14) | −0.0027 (13) | 0.0009 (12) | −0.0011 (12) |
C2 | 0.0304 (16) | 0.0393 (17) | 0.0312 (15) | 0.0011 (14) | −0.0070 (12) | −0.0017 (13) |
C3 | 0.0326 (16) | 0.0415 (18) | 0.0364 (16) | 0.0086 (15) | −0.0072 (13) | 0.0000 (15) |
C4 | 0.0403 (18) | 0.0292 (16) | 0.0324 (16) | 0.0044 (13) | −0.0025 (13) | −0.0053 (12) |
C5 | 0.0319 (15) | 0.0293 (15) | 0.0245 (14) | −0.0026 (13) | −0.0061 (12) | 0.0000 (11) |
C6 | 0.0309 (16) | 0.0275 (14) | 0.0279 (15) | 0.0036 (12) | −0.0051 (12) | −0.0002 (12) |
C7 | 0.0383 (18) | 0.0347 (17) | 0.0292 (16) | −0.0025 (14) | 0.0002 (13) | −0.0041 (12) |
N8A | 0.0346 (16) | 0.0432 (17) | 0.0360 (16) | 0.0045 (14) | −0.0030 (12) | −0.0098 (14) |
C1A | 0.0303 (18) | 0.047 (2) | 0.047 (2) | 0.0007 (15) | −0.0108 (15) | −0.0144 (16) |
C2A | 0.043 (2) | 0.059 (2) | 0.056 (2) | 0.0002 (19) | −0.0029 (17) | 0.0010 (19) |
C3A | 0.035 (2) | 0.085 (3) | 0.070 (3) | 0.009 (2) | 0.0011 (18) | −0.010 (3) |
C4A | 0.042 (2) | 0.056 (2) | 0.077 (3) | 0.0084 (19) | −0.020 (2) | −0.011 (2) |
C5A | 0.057 (2) | 0.055 (2) | 0.060 (2) | −0.003 (2) | −0.027 (2) | 0.0002 (19) |
C6A | 0.046 (2) | 0.061 (2) | 0.042 (2) | −0.0039 (18) | −0.0108 (16) | −0.0070 (17) |
C7A | 0.044 (2) | 0.050 (2) | 0.052 (2) | 0.0035 (17) | −0.0150 (16) | −0.0187 (17) |
N8B | 0.0400 (17) | 0.066 (2) | 0.0321 (15) | 0.0147 (16) | −0.0097 (13) | −0.0096 (16) |
C1B | 0.0354 (18) | 0.0418 (18) | 0.0402 (18) | 0.0021 (15) | 0.0040 (14) | −0.0065 (15) |
C2B | 0.048 (2) | 0.048 (2) | 0.055 (2) | 0.0003 (18) | 0.0060 (18) | 0.0040 (18) |
C3B | 0.044 (2) | 0.050 (2) | 0.069 (3) | −0.0131 (18) | −0.0002 (19) | −0.0061 (19) |
C4B | 0.039 (2) | 0.051 (2) | 0.059 (2) | 0.0002 (17) | −0.0108 (17) | −0.0077 (18) |
C5B | 0.051 (2) | 0.047 (2) | 0.056 (2) | −0.0039 (18) | −0.0094 (17) | 0.0060 (17) |
C6B | 0.043 (2) | 0.044 (2) | 0.051 (2) | −0.0088 (16) | −0.0072 (16) | 0.0009 (16) |
C7B | 0.045 (2) | 0.077 (3) | 0.0357 (19) | −0.0014 (19) | −0.0012 (15) | −0.0058 (18) |
S5—O51 | 1.430 (3) | C1A—C6A | 1.375 (5) |
S5—O52 | 1.455 (3) | C1A—C7A | 1.505 (5) |
S5—O53 | 1.449 (3) | C2A—C3A | 1.390 (6) |
S5—C5 | 1.768 (3) | C3A—C4A | 1.366 (6) |
O2—C2 | 1.354 (4) | C4A—C5A | 1.384 (6) |
O71—C7 | 1.256 (4) | C5A—C6A | 1.387 (6) |
O72—C7 | 1.270 (4) | C2A—H2A | 0.9500 |
O2—H2 | 0.93 (4) | C3A—H3A | 0.9500 |
N8A—C7A | 1.487 (5) | C4A—H4A | 0.9500 |
N8A—H82A | 0.92 (4) | C5A—H5A | 0.9500 |
N8A—H83A | 0.92 (4) | C6A—H6A | 0.9500 |
N8A—H81A | 0.95 (4) | C7A—H71A | 0.9500 |
N8B—C7B | 1.481 (5) | C7A—H72A | 0.9500 |
N8B—H83B | 0.97 (6) | C1B—C7B | 1.502 (5) |
N8B—H82B | 0.91 (5) | C1B—C2B | 1.382 (5) |
N8B—H81B | 0.90 (4) | C1B—C6B | 1.385 (5) |
C1—C7 | 1.493 (4) | C2B—C3B | 1.386 (6) |
C1—C2 | 1.398 (4) | C3B—C4B | 1.369 (6) |
C1—C6 | 1.398 (4) | C4B—C5B | 1.366 (5) |
C2—C3 | 1.399 (4) | C5B—C6B | 1.388 (5) |
C3—C4 | 1.369 (4) | C2B—H2B | 0.9500 |
C4—C5 | 1.395 (4) | C3B—H3B | 0.9500 |
C5—C6 | 1.381 (4) | C4B—H4B | 0.9500 |
C3—H3 | 0.9500 | C5B—H5B | 0.9500 |
C4—H4 | 0.9500 | C6B—H6B | 0.9500 |
C6—H6 | 0.9500 | C7B—H71B | 0.9500 |
C1A—C2A | 1.380 (5) | C7B—H72B | 0.9500 |
O51—S5—O52 | 113.15 (15) | C2A—C3A—C4A | 120.1 (4) |
O51—S5—O53 | 113.96 (18) | C3A—C4A—C5A | 120.1 (4) |
O51—S5—C5 | 108.36 (14) | C4A—C5A—C6A | 119.6 (4) |
O52—S5—O53 | 109.15 (17) | C1A—C6A—C5A | 120.7 (3) |
O52—S5—C5 | 105.43 (14) | N8A—C7A—C1A | 112.3 (3) |
O53—S5—C5 | 106.21 (16) | C3A—C2A—H2A | 120.00 |
C2—O2—H2 | 103 (3) | C1A—C2A—H2A | 120.00 |
C7A—N8A—H82A | 108 (2) | C2A—C3A—H3A | 120.00 |
C7A—N8A—H83A | 111 (2) | C4A—C3A—H3A | 120.00 |
H81A—N8A—H82A | 114 (3) | C3A—C4A—H4A | 120.00 |
H81A—N8A—H83A | 114 (4) | C5A—C4A—H4A | 120.00 |
H82A—N8A—H83A | 106 (3) | C6A—C5A—H5A | 120.00 |
C7A—N8A—H81A | 104 (2) | C4A—C5A—H5A | 120.00 |
C7B—N8B—H83B | 111 (3) | C1A—C6A—H6A | 120.00 |
H81B—N8B—H82B | 106 (4) | C5A—C6A—H6A | 120.00 |
H82B—N8B—H83B | 111 (4) | H71A—C7A—H72A | 109.00 |
C7B—N8B—H81B | 111 (3) | N8A—C7A—H72A | 109.00 |
H81B—N8B—H83B | 105 (4) | N8A—C7A—H71A | 109.00 |
C7B—N8B—H82B | 113 (3) | C1A—C7A—H71A | 109.00 |
C2—C1—C7 | 121.0 (3) | C1A—C7A—H72A | 109.00 |
C6—C1—C7 | 120.0 (3) | C2B—C1B—C7B | 120.4 (3) |
C2—C1—C6 | 119.0 (3) | C2B—C1B—C6B | 118.5 (3) |
O2—C2—C3 | 118.0 (3) | C6B—C1B—C7B | 121.1 (3) |
C1—C2—C3 | 119.9 (3) | C1B—C2B—C3B | 120.3 (4) |
O2—C2—C1 | 122.1 (3) | C2B—C3B—C4B | 120.8 (4) |
C2—C3—C4 | 120.5 (3) | C3B—C4B—C5B | 119.4 (4) |
C3—C4—C5 | 120.0 (3) | C4B—C5B—C6B | 120.5 (4) |
C4—C5—C6 | 120.1 (3) | C1B—C6B—C5B | 120.5 (3) |
S5—C5—C4 | 119.0 (2) | N8B—C7B—C1B | 112.7 (3) |
S5—C5—C6 | 120.9 (2) | C1B—C2B—H2B | 120.00 |
C1—C6—C5 | 120.5 (3) | C3B—C2B—H2B | 120.00 |
O71—C7—C1 | 118.5 (3) | C2B—C3B—H3B | 119.00 |
O71—C7—O72 | 124.1 (3) | C4B—C3B—H3B | 120.00 |
O72—C7—C1 | 117.3 (3) | C3B—C4B—H4B | 120.00 |
C2—C3—H3 | 120.00 | C5B—C4B—H4B | 120.00 |
C4—C3—H3 | 120.00 | C4B—C5B—H5B | 120.00 |
C5—C4—H4 | 120.00 | C6B—C5B—H5B | 120.00 |
C3—C4—H4 | 120.00 | C1B—C6B—H6B | 120.00 |
C1—C6—H6 | 120.00 | C5B—C6B—H6B | 120.00 |
C5—C6—H6 | 120.00 | N8B—C7B—H71B | 109.00 |
C6A—C1A—C7A | 121.3 (3) | N8B—C7B—H72B | 109.00 |
C2A—C1A—C6A | 119.3 (3) | C1B—C7B—H71B | 109.00 |
C2A—C1A—C7A | 119.5 (3) | C1B—C7B—H72B | 109.00 |
C1A—C2A—C3A | 120.3 (4) | H71B—C7B—H72B | 109.00 |
O51—S5—C5—C4 | −170.3 (2) | C4—C5—C6—C1 | 0.6 (4) |
O51—S5—C5—C6 | 10.9 (3) | C6A—C1A—C2A—C3A | 1.3 (6) |
O52—S5—C5—C4 | 68.3 (3) | C7A—C1A—C2A—C3A | −178.4 (4) |
O52—S5—C5—C6 | −110.5 (3) | C2A—C1A—C6A—C5A | −0.9 (6) |
O53—S5—C5—C4 | −47.5 (3) | C2A—C1A—C7A—N8A | 83.7 (4) |
O53—S5—C5—C6 | 133.7 (3) | C7A—C1A—C6A—C5A | 178.8 (3) |
C6—C1—C2—C3 | 2.9 (4) | C6A—C1A—C7A—N8A | −96.1 (4) |
C6—C1—C2—O2 | −177.7 (3) | C1A—C2A—C3A—C4A | −1.0 (6) |
C2—C1—C7—O72 | −13.1 (4) | C2A—C3A—C4A—C5A | 0.2 (6) |
C6—C1—C7—O71 | −15.1 (4) | C3A—C4A—C5A—C6A | 0.2 (6) |
C2—C1—C7—O71 | 163.8 (3) | C4A—C5A—C6A—C1A | 0.1 (6) |
C6—C1—C7—O72 | 168.1 (3) | C6B—C1B—C2B—C3B | 0.1 (5) |
C7—C1—C2—C3 | −175.9 (3) | C7B—C1B—C2B—C3B | 179.1 (3) |
C2—C1—C6—C5 | −2.6 (4) | C2B—C1B—C7B—N8B | 126.2 (4) |
C7—C1—C6—C5 | 176.2 (3) | C6B—C1B—C7B—N8B | −54.8 (5) |
C7—C1—C2—O2 | 3.5 (5) | C2B—C1B—C6B—C5B | −0.2 (5) |
O2—C2—C3—C4 | 179.3 (3) | C7B—C1B—C6B—C5B | −179.2 (3) |
C1—C2—C3—C4 | −1.3 (5) | C1B—C2B—C3B—C4B | 0.6 (6) |
C2—C3—C4—C5 | −0.8 (5) | C2B—C3B—C4B—C5B | −1.1 (6) |
C3—C4—C5—C6 | 1.1 (5) | C3B—C4B—C5B—C6B | 0.9 (6) |
C3—C4—C5—S5 | −177.7 (2) | C4B—C5B—C6B—C1B | −0.3 (6) |
S5—C5—C6—C1 | 179.4 (2) |
D—H···A | D—H | H···A | D···A | D—H···A |
O2—H2···O72 | 0.93 (4) | 1.69 (4) | 2.553 (4) | 153 (4) |
N8A—H81A···O71i | 0.95 (4) | 1.87 (4) | 2.786 (4) | 163 (3) |
N8A—H82A···O72ii | 0.92 (4) | 1.81 (4) | 2.697 (4) | 161 (3) |
N8A—H83A···O71 | 0.92 (4) | 2.20 (5) | 3.063 (4) | 157 (3) |
N8B—H81B···O52iii | 0.90 (4) | 2.21 (4) | 3.074 (5) | 160 (4) |
N8B—H81B···O53iii | 0.90 (4) | 2.38 (4) | 3.094 (5) | 137 (3) |
N8B—H82B···O51iv | 0.91 (5) | 2.49 (4) | 2.961 (5) | 113 (3) |
N8B—H82B···O53v | 0.91 (5) | 1.95 (4) | 2.814 (5) | 159 (4) |
N8B—H83B···O52 | 0.97 (6) | 1.85 (6) | 2.818 (5) | 176 (6) |
C6—H6···O51 | 0.95 | 2.56 | 2.941 (4) | 104 |
C6B—H6B···O52 | 0.95 | 2.47 | 3.353 (5) | 154 |
Symmetry codes: (i) x, y+1, z; (ii) −x+1, −y, −z; (iii) x, y−1, z; (iv) −x+1, y, −z+1/2; (v) −x+1, y−1, −z+1/2. |
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