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The title compound, C38H34Fe2O2S2, is a novel di­sulfide. The S—S bond distance is 2.0189 (11) Å. There are two chiral C atoms in the mol­ecule, with relative stereochemistry RS and SR. Pairs of mol­ecules form centrosymmetric dimers through weak C—H...S interactions which are, in turn, linked into two-dimensional layers by further weak C—H...S interactions.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536803019159/lh6103sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536803019159/lh6103Isup2.hkl
Contains datablock I

CCDC reference: 225656

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.003 Å
  • R factor = 0.041
  • wR factor = 0.099
  • Data-to-parameter ratio = 17.2

checkCIF/PLATON results

No syntax errors found


No errors found in this datablock

Computing details top

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

(2RS,5SR)-2,5-Diferrocenyl-1,6-dibenzoyl-3,4-dithiahexane top
Crystal data top
C38H34Fe2O2S2Z = 2
Mr = 698.47F(000) = 724
Triclinic, P1Dx = 1.479 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 11.492 (2) ÅCell parameters from 25 reflections
b = 11.806 (2) Åθ = 2.0–25.8°
c = 12.511 (3) ŵ = 1.09 mm1
α = 109.01 (3)°T = 293 K
β = 93.90 (3)°Needle, orange
γ = 99.56 (3)°0.35 × 0.25 × 0.25 mm
V = 1568.9 (7) Å3
Data collection top
Bruker P4
diffractometer
6778 reflections with I > 2σ(I)
Radiation source: sealed tubeRint = 0.000
Graphite monochromatorθmax = 27.0°, θmin = 1.7°
ω scansh = 1414
Absorption correction: ψ scan
(SHELXTL; Bruker, 1997)
k = 1514
Tmin = 0.73, Tmax = 0.76l = 015
6839 measured reflections3 standard reflections every 97 reflections
6839 independent reflections intensity decay: 0.001%
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)] = 0.041Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.099H-atom parameters constrained
S = 1.05 w = 1/[σ2(Fo2) + (0.040P)2 + 1.550P]
where P = (Fo2 + 2Fc2)/3
6840 reflections(Δ/σ)max < 0.001
397 parametersΔρmax = 0.70 e Å3
0 restraintsΔρmin = 0.68 e Å3
Special details top

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*/Ueq
Fe10.28840 (3)0.41983 (3)0.08023 (3)0.04578 (10)
Fe20.36243 (3)1.15702 (3)0.45364 (3)0.04581 (10)
S10.14545 (6)0.66716 (6)0.24080 (5)0.04620 (14)
S20.05749 (6)0.80526 (6)0.29767 (5)0.04617 (14)
O10.38905 (15)0.82894 (16)0.03496 (15)0.0466 (4)
O20.00623 (15)0.84705 (16)0.56174 (15)0.0464 (4)
C10.2213 (2)0.3421 (2)0.1930 (2)0.0466 (5)
H10.13800.33210.20700.056*
C20.2675 (2)0.2569 (2)0.1099 (2)0.0460 (5)
H20.22530.17650.05820.055*
C30.3880 (2)0.3098 (2)0.1178 (2)0.0467 (5)
H30.44380.27110.06900.056*
C40.4191 (2)0.4250 (2)0.2049 (2)0.0459 (5)
H40.49770.47900.22860.055*
C50.3103 (2)0.4463 (2)0.2514 (2)0.0464 (5)
H50.30030.51890.31330.056*
C60.15488 (14)0.4699 (2)0.0008 (2)0.0455 (5)
H60.07540.46200.01940.055*
C70.1979 (2)0.3770 (2)0.0780 (2)0.0458 (5)
H70.15170.29670.12600.055*
C80.3178 (2)0.4221 (2)0.0779 (2)0.0459 (5)
H80.37120.37750.12530.055*
C90.3510 (2)0.5428 (2)0.0039 (2)0.0464 (5)
H90.43060.59470.02180.056*
C100.2490 (2)0.5740 (2)0.0560 (2)0.0461 (5)
C110.2401 (2)0.6951 (2)0.1331 (2)0.0466 (5)
H110.31990.73740.17270.056*
C120.1932 (2)0.7741 (2)0.0742 (2)0.0462 (5)
H12A0.16250.83720.12950.055*
H12B0.12750.72450.01630.055*
C130.2858 (2)0.8342 (2)0.0190 (2)0.0465 (5)
C140.2459 (2)0.9028 (2)0.0532 (2)0.0467 (5)
C150.3336 (2)0.9692 (2)0.0927 (2)0.0471 (5)
H150.41320.96750.07580.057*
C160.3023 (2)1.0380 (2)0.1574 (2)0.0477 (5)
H160.36101.08250.18380.057*
C170.1833 (2)1.0405 (2)0.1827 (2)0.0461 (5)
H170.16231.08660.22600.055*
C180.0955 (2)0.9741 (2)0.1432 (2)0.0467 (5)
H180.01590.97580.16010.056*
C190.1268 (2)0.9053 (2)0.0785 (2)0.0475 (5)
H190.06810.86090.05200.057*
C200.3141 (2)1.3181 (2)0.5252 (2)0.0459 (5)
H200.25401.35120.49180.055*
C210.2962 (2)1.2482 (2)0.5958 (2)0.0458 (5)
H210.22051.22140.62040.055*
C220.4029 (2)1.2231 (2)0.6228 (2)0.0463 (5)
H220.41841.17580.67170.056*
C230.4857 (2)1.2821 (2)0.5768 (2)0.0469 (5)
H230.57111.28210.58510.056*
C240.4328 (2)1.3357 (2)0.5158 (2)0.0455 (5)
H240.47281.38330.47280.055*
C250.3746 (2)0.9778 (2)0.3848 (2)0.0459 (5)
H250.40820.93070.42640.055*
C260.4403 (2)1.0470 (2)0.3272 (2)0.0462 (5)
H260.52571.05530.32130.055*
C270.3602 (2)1.1030 (2)0.2811 (2)0.0466 (5)
H270.37841.15580.23560.056*
C280.2477 (2)1.0636 (2)0.3098 (2)0.0460 (5)
H280.17401.08710.28860.055*
C290.2570 (2)0.9892 (2)0.3760 (2)0.0466 (5)
C300.1559 (2)0.9238 (2)0.4151 (2)0.0466 (5)
H300.10890.98420.45190.056*
C310.1981 (2)0.8710 (2)0.5049 (2)0.0460 (5)
H31A0.24280.80900.46930.055*
H31B0.25230.93590.56480.055*
C320.1020 (2)0.8155 (2)0.5585 (2)0.0471 (5)
C330.1282 (2)0.7227 (2)0.6073 (2)0.0456 (5)
C340.0333 (2)0.6488 (2)0.6308 (2)0.0473 (5)
H340.04440.65550.61210.057*
C350.0545 (2)0.5648 (2)0.6823 (2)0.0460 (5)
H350.00900.51540.69800.055*
C360.1706 (2)0.5548 (2)0.7103 (2)0.0472 (5)
H360.18470.49860.74470.057*
C370.2654 (2)0.6287 (2)0.6868 (2)0.0463 (5)
H370.34310.62200.70550.056*
C380.2442 (2)0.7127 (2)0.6353 (2)0.0471 (5)
H380.30770.76220.61950.056*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Fe10.0459 (2)0.0459 (2)0.0457 (2)0.00927 (15)0.00572 (15)0.01579 (15)
Fe20.0459 (2)0.0461 (2)0.0457 (2)0.00941 (15)0.00576 (15)0.01589 (15)
S10.0465 (3)0.0458 (3)0.0463 (3)0.0091 (2)0.0065 (2)0.0157 (3)
S20.0457 (3)0.0465 (3)0.0460 (3)0.0090 (2)0.0053 (2)0.0157 (3)
O10.0460 (9)0.0478 (9)0.0467 (9)0.0095 (7)0.0067 (7)0.0168 (7)
O20.0462 (9)0.0468 (9)0.0468 (9)0.0095 (7)0.0050 (7)0.0170 (7)
C10.0490 (13)0.0464 (13)0.0475 (13)0.0107 (10)0.0088 (10)0.0190 (11)
C20.0469 (13)0.0468 (13)0.0467 (13)0.0096 (10)0.0088 (10)0.0186 (10)
C30.0475 (13)0.0492 (13)0.0473 (13)0.0106 (10)0.0096 (10)0.0203 (11)
C40.0472 (13)0.0471 (13)0.0465 (13)0.0103 (10)0.0088 (10)0.0191 (11)
C50.0470 (13)0.0464 (13)0.0475 (13)0.0088 (10)0.0074 (10)0.0181 (11)
C60.0469 (13)0.0459 (13)0.0457 (13)0.0102 (10)0.0083 (10)0.0172 (10)
C70.0452 (13)0.0472 (13)0.0461 (13)0.0085 (10)0.0086 (10)0.0173 (10)
C80.0473 (13)0.0464 (13)0.0462 (13)0.0094 (10)0.0091 (10)0.0180 (10)
C90.0462 (13)0.0477 (13)0.0471 (13)0.0083 (10)0.0080 (10)0.0190 (11)
C100.0463 (13)0.0474 (13)0.0474 (13)0.0101 (10)0.0085 (10)0.0189 (11)
C110.0474 (13)0.0475 (13)0.0473 (13)0.0094 (10)0.0090 (10)0.0188 (11)
C120.0471 (13)0.0483 (13)0.0457 (13)0.0097 (10)0.0084 (10)0.0189 (11)
C130.0478 (13)0.0471 (13)0.0474 (13)0.0093 (10)0.0091 (10)0.0192 (11)
C140.0476 (13)0.0470 (13)0.0476 (13)0.0096 (10)0.0082 (10)0.0185 (11)
C150.0478 (13)0.0481 (13)0.0465 (13)0.0086 (10)0.0081 (10)0.0177 (11)
C160.0488 (13)0.0472 (13)0.0481 (13)0.0098 (10)0.0101 (11)0.0169 (11)
C170.0481 (13)0.0453 (13)0.0476 (13)0.0097 (10)0.0101 (10)0.0186 (10)
C180.0490 (13)0.0449 (13)0.0491 (13)0.0074 (10)0.0094 (10)0.0203 (11)
C190.0480 (13)0.0491 (13)0.0472 (13)0.0090 (10)0.0085 (10)0.0189 (11)
C200.0454 (13)0.0465 (13)0.0468 (13)0.0088 (10)0.0092 (10)0.0169 (10)
C210.0455 (13)0.0464 (13)0.0470 (13)0.0093 (10)0.0092 (10)0.0173 (10)
C220.0480 (13)0.0459 (13)0.0465 (13)0.0085 (10)0.0091 (10)0.0179 (10)
C230.0484 (13)0.0480 (13)0.0461 (13)0.0098 (10)0.0093 (10)0.0179 (11)
C240.0456 (13)0.0471 (13)0.0458 (13)0.0095 (10)0.0081 (10)0.0179 (10)
C250.0470 (13)0.0471 (13)0.0450 (12)0.0094 (10)0.0089 (10)0.0170 (10)
C260.0463 (13)0.0459 (13)0.0488 (13)0.0100 (10)0.0091 (10)0.0186 (11)
C270.0462 (13)0.0469 (13)0.0486 (13)0.0085 (10)0.0081 (10)0.0189 (11)
C280.0464 (13)0.0478 (13)0.0467 (13)0.0094 (10)0.0099 (10)0.0193 (11)
C290.0478 (13)0.0482 (13)0.0459 (13)0.0104 (10)0.0084 (10)0.0182 (11)
C300.0476 (13)0.0472 (13)0.0461 (13)0.0090 (10)0.0077 (10)0.0175 (11)
C310.0476 (13)0.0457 (13)0.0464 (13)0.0090 (10)0.0088 (10)0.0177 (10)
C320.0489 (13)0.0476 (13)0.0472 (13)0.0091 (11)0.0093 (10)0.0190 (11)
C330.0446 (12)0.0471 (13)0.0468 (13)0.0096 (10)0.0085 (10)0.0179 (11)
C340.0491 (13)0.0476 (13)0.0467 (13)0.0091 (10)0.0100 (10)0.0178 (11)
C350.0476 (13)0.0465 (13)0.0461 (13)0.0097 (10)0.0086 (10)0.0179 (10)
C360.0459 (13)0.0508 (13)0.0457 (13)0.0092 (10)0.0069 (10)0.0175 (11)
C370.0466 (13)0.0471 (13)0.0474 (13)0.0089 (10)0.0086 (10)0.0187 (11)
C380.0475 (13)0.0477 (13)0.0475 (13)0.0109 (10)0.0074 (10)0.0174 (11)
Geometric parameters (Å, º) top
Fe1—C32.008 (3)C13—C141.493 (3)
Fe1—C72.037 (3)C14—C191.390 (4)
Fe1—C82.037 (3)C14—C151.390 (3)
Fe1—C62.0413 (10)C15—C161.390 (4)
Fe1—C12.045 (3)C15—H150.9300
Fe1—C92.046 (3)C16—C171.390 (4)
Fe1—C52.053 (3)C16—H160.9300
Fe1—C22.054 (3)C17—C181.390 (3)
Fe1—C102.055 (3)C17—H170.9300
Fe1—C42.069 (3)C18—C191.390 (3)
Fe2—C221.993 (3)C18—H180.9300
Fe2—C241.997 (3)C19—H190.9300
Fe2—C202.009 (3)C20—C241.364 (3)
Fe2—C232.022 (3)C20—C211.396 (3)
Fe2—C282.024 (3)C20—H200.9800
Fe2—C212.028 (3)C21—C221.355 (4)
Fe2—C292.031 (3)C21—H210.9800
Fe2—C272.039 (3)C22—C231.356 (3)
Fe2—C252.042 (3)C22—H220.9800
Fe2—C262.056 (3)C23—C241.316 (4)
S1—C111.865 (3)C23—H230.9800
S1—S22.0189 (11)C24—H240.9800
S2—C301.818 (3)C25—C291.381 (3)
O1—C131.204 (3)C25—C261.417 (3)
O2—C321.219 (3)C25—H250.9800
C1—C21.395 (4)C26—C271.413 (3)
C1—C51.409 (4)C26—H260.9800
C1—H10.9800C27—C281.410 (3)
C2—C31.403 (3)C27—H270.9800
C2—H20.9800C28—C291.401 (3)
C3—C41.409 (4)C28—H280.9800
C3—H30.9800C29—C301.487 (3)
C4—C51.440 (3)C30—C311.539 (3)
C4—H40.9800C30—H300.9800
C5—H50.9800C31—C321.498 (3)
C6—C71.400 (3)C31—H31A0.9700
C6—C101.436 (3)C31—H31B0.9700
C6—H60.9546C32—C331.478 (3)
C7—C81.392 (3)C33—C381.390 (3)
C7—H70.9800C33—C341.390 (3)
C8—C91.428 (4)C34—C351.390 (3)
C8—H80.9800C34—H340.9300
C9—C101.423 (3)C35—C361.390 (4)
C9—H90.9800C35—H350.9300
C10—C111.465 (4)C36—C371.390 (3)
C11—C121.505 (3)C36—H360.9300
C11—H110.9800C37—C381.390 (3)
C12—C131.510 (3)C37—H370.9300
C12—H12A0.9700C38—H380.9300
C12—H12B0.9700
C3—Fe1—C7121.94 (11)Fe1—C8—H8125.4
C3—Fe1—C8107.17 (11)C10—C9—C8108.3 (2)
C7—Fe1—C839.96 (10)C10—C9—Fe170.04 (14)
C3—Fe1—C6158.60 (10)C8—C9—Fe169.20 (14)
C7—Fe1—C640.15 (10)C10—C9—H9125.8
C8—Fe1—C666.72 (10)C8—C9—H9125.8
C3—Fe1—C166.59 (10)Fe1—C9—H9125.8
C7—Fe1—C1120.48 (10)C9—C10—C6105.0 (2)
C8—Fe1—C1154.49 (10)C9—C10—C11125.9 (2)
C6—Fe1—C1109.49 (10)C6—C10—C11128.3 (2)
C3—Fe1—C9122.46 (10)C9—C10—Fe169.36 (14)
C7—Fe1—C968.50 (10)C6—C10—Fe168.96 (11)
C8—Fe1—C940.93 (10)C11—C10—Fe1133.99 (18)
C6—Fe1—C967.40 (10)C10—C11—C12114.2 (2)
C1—Fe1—C9163.40 (10)C10—C11—S1105.90 (17)
C3—Fe1—C567.66 (10)C12—C11—S1112.35 (17)
C7—Fe1—C5156.85 (10)C10—C11—H11108.1
C8—Fe1—C5162.83 (10)C12—C11—H11108.1
C6—Fe1—C5124.04 (10)S1—C11—H11108.1
C1—Fe1—C540.24 (10)C11—C12—C13113.4 (2)
C9—Fe1—C5126.77 (10)C11—C12—H12A108.9
C3—Fe1—C240.40 (10)C13—C12—H12A108.9
C7—Fe1—C2104.55 (11)C11—C12—H12B108.9
C8—Fe1—C2119.21 (10)C13—C12—H12B108.9
C6—Fe1—C2122.87 (10)H12A—C12—H12B107.7
C1—Fe1—C239.78 (10)O1—C13—C14121.2 (2)
C9—Fe1—C2155.99 (10)O1—C13—C12120.9 (2)
C5—Fe1—C268.27 (10)C14—C13—C12117.9 (2)
C3—Fe1—C10158.32 (10)C19—C14—C15120.0 (2)
C7—Fe1—C1069.48 (10)C19—C14—C13122.7 (2)
C8—Fe1—C1068.76 (10)C15—C14—C13117.3 (2)
C6—Fe1—C1041.04 (10)C14—C15—C16120.0 (2)
C1—Fe1—C10126.23 (10)C14—C15—H15120.0
C9—Fe1—C1040.61 (10)C16—C15—H15120.0
C5—Fe1—C10109.60 (11)C17—C16—C15120.0 (2)
C2—Fe1—C10160.55 (10)C17—C16—H16120.0
C3—Fe1—C440.38 (10)C15—C16—H16120.0
C7—Fe1—C4159.03 (10)C16—C17—C18120.0 (2)
C8—Fe1—C4124.64 (10)C16—C17—H17120.0
C6—Fe1—C4159.90 (10)C18—C17—H17120.0
C1—Fe1—C467.78 (10)C17—C18—C19120.0 (2)
C9—Fe1—C4109.15 (10)C17—C18—H18120.0
C5—Fe1—C440.88 (10)C19—C18—H18120.0
C2—Fe1—C468.72 (10)C14—C19—C18120.0 (2)
C10—Fe1—C4123.24 (10)C14—C19—H19120.0
C22—Fe2—C2466.17 (11)C18—C19—H19120.0
C22—Fe2—C2067.10 (11)C24—C20—C21106.4 (2)
C24—Fe2—C2039.81 (10)C24—C20—Fe269.64 (15)
C22—Fe2—C2339.46 (10)C21—C20—Fe270.50 (15)
C24—Fe2—C2338.21 (10)C24—C20—H20126.8
C20—Fe2—C2365.62 (11)C21—C20—H20126.8
C22—Fe2—C28152.01 (10)Fe2—C20—H20126.8
C24—Fe2—C28128.19 (10)C22—C21—C20107.1 (2)
C20—Fe2—C28107.36 (11)C22—C21—Fe268.95 (15)
C23—Fe2—C28165.21 (10)C20—C21—Fe269.04 (15)
C22—Fe2—C2139.36 (10)C22—C21—H21126.5
C24—Fe2—C2166.59 (10)C20—C21—H21126.5
C20—Fe2—C2140.45 (10)Fe2—C21—H21126.5
C23—Fe2—C2165.54 (10)C21—C22—C23107.9 (2)
C28—Fe2—C21118.41 (11)C21—C22—Fe271.69 (16)
C22—Fe2—C29120.21 (11)C23—C22—Fe271.41 (16)
C24—Fe2—C29166.12 (10)C21—C22—H22126.0
C20—Fe2—C29128.67 (10)C23—C22—H22126.0
C23—Fe2—C29154.07 (10)Fe2—C22—H22126.0
C28—Fe2—C2940.43 (10)C24—C23—C22109.3 (2)
C21—Fe2—C29109.70 (11)C24—C23—Fe269.88 (16)
C22—Fe2—C27167.31 (10)C22—C23—Fe269.13 (15)
C24—Fe2—C27106.93 (11)C24—C23—H23125.3
C20—Fe2—C27115.10 (11)C22—C23—H23125.3
C23—Fe2—C27128.72 (10)Fe2—C23—H23125.3
C28—Fe2—C2740.61 (10)C23—C24—C20109.2 (2)
C21—Fe2—C27149.56 (10)C23—C24—Fe271.91 (16)
C29—Fe2—C2769.06 (10)C20—C24—Fe270.55 (15)
C22—Fe2—C25112.85 (11)C23—C24—H24125.4
C24—Fe2—C25152.55 (10)C20—C24—H24125.4
C20—Fe2—C25167.48 (10)Fe2—C24—H24125.4
C23—Fe2—C25122.96 (11)C29—C25—C26109.8 (2)
C28—Fe2—C2566.43 (11)C29—C25—Fe269.79 (15)
C21—Fe2—C25131.52 (10)C26—C25—Fe270.33 (15)
C29—Fe2—C2539.63 (10)C29—C25—H25125.1
C27—Fe2—C2567.94 (10)C26—C25—H25125.1
C22—Fe2—C26131.98 (11)Fe2—C25—H25125.1
C24—Fe2—C26118.03 (10)C27—C26—C25107.4 (2)
C20—Fe2—C26148.98 (10)C27—C26—Fe269.17 (15)
C23—Fe2—C26111.59 (11)C25—C26—Fe269.21 (14)
C28—Fe2—C2667.14 (10)C27—C26—H26126.3
C21—Fe2—C26169.49 (10)C25—C26—H26126.3
C29—Fe2—C2668.12 (10)Fe2—C26—H26126.3
C27—Fe2—C2640.36 (10)C28—C27—C26106.1 (2)
C25—Fe2—C2640.46 (10)C28—C27—Fe269.09 (15)
C11—S1—S2109.66 (9)C26—C27—Fe270.47 (15)
C30—S2—S1106.68 (9)C28—C27—H27126.9
C2—C1—C5110.6 (2)C26—C27—H27126.9
C2—C1—Fe170.48 (15)Fe2—C27—H27126.9
C5—C1—Fe170.19 (15)C29—C28—C27110.3 (2)
C2—C1—H1124.7C29—C28—Fe270.09 (15)
C5—C1—H1124.7C27—C28—Fe270.29 (15)
Fe1—C1—H1124.7C29—C28—H28124.8
C1—C2—C3105.4 (2)C27—C28—H28124.8
C1—C2—Fe169.74 (15)Fe2—C28—H28124.8
C3—C2—Fe168.05 (14)C25—C29—C28106.3 (2)
C1—C2—H2127.3C25—C29—C30127.6 (2)
C3—C2—H2127.3C28—C29—C30125.6 (2)
Fe1—C2—H2127.3C25—C29—Fe270.58 (15)
C2—C3—C4111.7 (2)C28—C29—Fe269.48 (15)
C2—C3—Fe171.55 (15)C30—C29—Fe2130.44 (18)
C4—C3—Fe172.13 (15)C29—C30—C31112.2 (2)
C2—C3—H3124.1C29—C30—S2112.55 (18)
C4—C3—H3124.1C31—C30—S2110.55 (18)
Fe1—C3—H3124.1C29—C30—H30107.1
C3—C4—C5105.1 (2)C31—C30—H30107.1
C3—C4—Fe167.49 (15)S2—C30—H30107.1
C5—C4—Fe168.94 (14)C32—C31—C30115.8 (2)
C3—C4—H4127.4C32—C31—H31A108.3
C5—C4—H4127.4C30—C31—H31A108.3
Fe1—C4—H4127.4C32—C31—H31B108.3
C1—C5—C4107.2 (2)C30—C31—H31B108.3
C1—C5—Fe169.57 (15)H31A—C31—H31B107.4
C4—C5—Fe170.18 (15)O2—C32—C33121.7 (2)
C1—C5—H5126.4O2—C32—C31120.55 (19)
C4—C5—H5126.4C33—C32—C31117.7 (2)
Fe1—C5—H5126.4C38—C33—C34120.0 (2)
C7—C6—C10110.61 (19)C38—C33—C32121.7 (2)
C7—C6—Fe169.75 (11)C34—C33—C32118.2 (2)
C10—C6—Fe170.00 (11)C35—C34—C33120.0 (2)
C7—C6—H6124.3C35—C34—H34120.0
C10—C6—H6124.9C33—C34—H34120.0
Fe1—C6—H6123.2C36—C35—C34120.0 (2)
C8—C7—C6106.9 (2)C36—C35—H35120.0
C8—C7—Fe170.04 (15)C34—C35—H35120.0
C6—C7—Fe170.10 (12)C35—C36—C37120.0 (2)
C8—C7—H7126.5C35—C36—H36120.0
C6—C7—H7126.5C37—C36—H36120.0
Fe1—C7—H7126.5C38—C37—C36120.0 (2)
C7—C8—C9109.2 (2)C38—C37—H37120.0
C7—C8—Fe170.00 (15)C36—C37—H37120.0
C9—C8—Fe169.87 (14)C37—C38—C33120.0 (2)
C7—C8—H8125.4C37—C38—H38120.0
C9—C8—H8125.4C33—C38—H38120.0
C11—S1—S2—C3086.69 (13)C22—Fe2—C20—C2479.73 (16)
C3—Fe1—C1—C239.02 (15)C23—Fe2—C20—C2436.52 (15)
C7—Fe1—C1—C275.44 (18)C28—Fe2—C20—C24129.54 (15)
C8—Fe1—C1—C241.7 (3)C21—Fe2—C20—C24116.8 (2)
C6—Fe1—C1—C2118.34 (16)C29—Fe2—C20—C24169.07 (15)
C9—Fe1—C1—C2165.5 (3)C27—Fe2—C20—C2486.58 (17)
C5—Fe1—C1—C2121.6 (2)C25—Fe2—C20—C24172.1 (4)
C10—Fe1—C1—C2161.25 (15)C26—Fe2—C20—C2455.2 (3)
C4—Fe1—C1—C282.98 (16)C22—Fe2—C20—C2137.05 (15)
C3—Fe1—C1—C582.56 (16)C24—Fe2—C20—C21116.8 (2)
C7—Fe1—C1—C5162.97 (15)C23—Fe2—C20—C2180.27 (16)
C8—Fe1—C1—C5163.3 (2)C28—Fe2—C20—C21113.68 (16)
C6—Fe1—C1—C5120.07 (15)C29—Fe2—C20—C2174.15 (19)
C9—Fe1—C1—C543.9 (4)C27—Fe2—C20—C21156.64 (15)
C2—Fe1—C1—C5121.6 (2)C25—Fe2—C20—C2155.3 (5)
C10—Fe1—C1—C577.17 (18)C26—Fe2—C20—C21171.99 (19)
C4—Fe1—C1—C538.60 (15)C24—C20—C21—C222.1 (3)
C5—C1—C2—C30.2 (3)Fe2—C20—C21—C2258.68 (18)
Fe1—C1—C2—C359.03 (17)C24—C20—C21—Fe260.74 (18)
C5—C1—C2—Fe158.86 (18)C24—Fe2—C21—C2280.42 (16)
C3—Fe1—C2—C1116.9 (2)C20—Fe2—C21—C22118.9 (2)
C7—Fe1—C2—C1120.48 (16)C23—Fe2—C21—C2238.48 (15)
C8—Fe1—C2—C1160.83 (15)C28—Fe2—C21—C22157.45 (15)
C6—Fe1—C2—C181.06 (18)C29—Fe2—C21—C22113.97 (16)
C9—Fe1—C2—C1169.9 (2)C27—Fe2—C21—C22164.08 (19)
C5—Fe1—C2—C136.32 (15)C25—Fe2—C21—C2274.83 (19)
C10—Fe1—C2—C151.2 (4)C26—Fe2—C21—C2237.9 (6)
C4—Fe1—C2—C180.42 (16)C22—Fe2—C21—C20118.9 (2)
C7—Fe1—C2—C3122.58 (16)C24—Fe2—C21—C2038.53 (15)
C8—Fe1—C2—C382.23 (17)C23—Fe2—C21—C2080.47 (16)
C6—Fe1—C2—C3161.99 (15)C28—Fe2—C21—C2083.60 (17)
C1—Fe1—C2—C3116.9 (2)C29—Fe2—C21—C20127.08 (16)
C9—Fe1—C2—C353.0 (3)C27—Fe2—C21—C2045.1 (3)
C5—Fe1—C2—C380.62 (16)C25—Fe2—C21—C20166.22 (15)
C10—Fe1—C2—C3168.1 (3)C26—Fe2—C21—C20156.8 (5)
C4—Fe1—C2—C336.52 (15)C20—C21—C22—C233.9 (3)
C1—C2—C3—C41.1 (3)Fe2—C21—C22—C2362.61 (19)
Fe1—C2—C3—C461.26 (18)C20—C21—C22—Fe258.74 (18)
C1—C2—C3—Fe160.15 (17)C24—Fe2—C22—C2181.58 (16)
C7—Fe1—C3—C273.99 (18)C20—Fe2—C22—C2138.05 (15)
C8—Fe1—C3—C2115.15 (16)C23—Fe2—C22—C21117.0 (2)
C6—Fe1—C3—C245.3 (3)C28—Fe2—C22—C2145.9 (3)
C1—Fe1—C3—C238.43 (15)C29—Fe2—C22—C2184.56 (17)
C9—Fe1—C3—C2157.36 (15)C27—Fe2—C22—C21140.8 (4)
C5—Fe1—C3—C282.26 (16)C25—Fe2—C22—C21128.36 (16)
C10—Fe1—C3—C2169.3 (2)C26—Fe2—C22—C21171.34 (15)
C4—Fe1—C3—C2121.1 (2)C24—Fe2—C22—C2335.40 (15)
C7—Fe1—C3—C4164.88 (14)C20—Fe2—C22—C2378.93 (16)
C8—Fe1—C3—C4123.71 (15)C28—Fe2—C22—C23162.9 (2)
C6—Fe1—C3—C4166.5 (2)C21—Fe2—C22—C23117.0 (2)
C1—Fe1—C3—C482.70 (16)C29—Fe2—C22—C23158.45 (15)
C9—Fe1—C3—C481.50 (17)C27—Fe2—C22—C2323.8 (5)
C5—Fe1—C3—C438.87 (15)C25—Fe2—C22—C23114.66 (16)
C2—Fe1—C3—C4121.1 (2)C26—Fe2—C22—C2371.7 (2)
C10—Fe1—C3—C448.2 (3)C21—C22—C23—C244.3 (3)
C2—C3—C4—C51.9 (3)Fe2—C22—C23—C2458.45 (19)
Fe1—C3—C4—C559.02 (17)C21—C22—C23—Fe262.78 (19)
C2—C3—C4—Fe160.92 (18)C22—Fe2—C23—C24121.0 (2)
C7—Fe1—C4—C338.2 (3)C20—Fe2—C23—C2438.02 (15)
C8—Fe1—C4—C375.01 (18)C28—Fe2—C23—C2426.3 (5)
C6—Fe1—C4—C3165.6 (3)C21—Fe2—C23—C2482.65 (17)
C1—Fe1—C4—C379.50 (16)C29—Fe2—C23—C24167.6 (2)
C9—Fe1—C4—C3117.95 (15)C27—Fe2—C23—C2465.5 (2)
C5—Fe1—C4—C3117.5 (2)C25—Fe2—C23—C24152.39 (15)
C2—Fe1—C4—C336.54 (15)C26—Fe2—C23—C24108.34 (16)
C10—Fe1—C4—C3160.79 (14)C24—Fe2—C23—C22121.0 (2)
C3—Fe1—C4—C5117.5 (2)C20—Fe2—C23—C2283.01 (17)
C7—Fe1—C4—C5155.7 (3)C28—Fe2—C23—C22147.3 (4)
C8—Fe1—C4—C5167.48 (14)C21—Fe2—C23—C2238.38 (15)
C6—Fe1—C4—C548.1 (3)C29—Fe2—C23—C2246.5 (3)
C1—Fe1—C4—C538.01 (15)C27—Fe2—C23—C22173.48 (15)
C9—Fe1—C4—C5124.54 (15)C25—Fe2—C23—C2286.57 (18)
C2—Fe1—C4—C580.97 (16)C26—Fe2—C23—C22130.63 (16)
C10—Fe1—C4—C581.70 (17)C22—C23—C24—C203.0 (3)
C2—C1—C5—C41.3 (3)Fe2—C23—C24—C2061.02 (19)
Fe1—C1—C5—C460.36 (17)C22—C23—C24—Fe258.00 (19)
C2—C1—C5—Fe159.04 (18)C21—C20—C24—C230.6 (3)
C3—C4—C5—C11.9 (3)Fe2—C20—C24—C2361.88 (19)
Fe1—C4—C5—C159.98 (17)C21—C20—C24—Fe261.31 (18)
C3—C4—C5—Fe158.07 (17)C22—Fe2—C24—C2336.53 (16)
C3—Fe1—C5—C179.66 (16)C20—Fe2—C24—C23118.8 (2)
C7—Fe1—C5—C139.9 (3)C28—Fe2—C24—C23171.73 (15)
C8—Fe1—C5—C1155.2 (3)C21—Fe2—C24—C2379.67 (17)
C6—Fe1—C5—C179.92 (18)C29—Fe2—C24—C23156.9 (4)
C9—Fe1—C5—C1165.67 (15)C27—Fe2—C24—C23132.10 (16)
C2—Fe1—C5—C135.92 (15)C25—Fe2—C24—C2357.5 (3)
C10—Fe1—C5—C1123.40 (15)C26—Fe2—C24—C2389.85 (17)
C4—Fe1—C5—C1118.1 (2)C22—Fe2—C24—C2082.27 (17)
C3—Fe1—C5—C438.40 (15)C23—Fe2—C24—C20118.8 (2)
C7—Fe1—C5—C4158.0 (2)C28—Fe2—C24—C2069.46 (19)
C8—Fe1—C5—C437.2 (4)C21—Fe2—C24—C2039.14 (15)
C6—Fe1—C5—C4162.02 (14)C29—Fe2—C24—C2038.1 (5)
C1—Fe1—C5—C4118.1 (2)C27—Fe2—C24—C20109.10 (16)
C9—Fe1—C5—C476.26 (18)C25—Fe2—C24—C20176.3 (2)
C2—Fe1—C5—C482.14 (16)C26—Fe2—C24—C20151.35 (15)
C10—Fe1—C5—C4118.54 (15)C22—Fe2—C25—C29110.32 (16)
C3—Fe1—C6—C739.1 (3)C24—Fe2—C25—C29167.7 (2)
C8—Fe1—C6—C738.36 (15)C20—Fe2—C25—C2923.2 (5)
C1—Fe1—C6—C7114.51 (15)C23—Fe2—C25—C29153.83 (15)
C9—Fe1—C6—C782.98 (16)C28—Fe2—C25—C2939.18 (15)
C5—Fe1—C6—C7156.94 (15)C21—Fe2—C25—C2968.70 (19)
C2—Fe1—C6—C772.40 (17)C27—Fe2—C25—C2983.38 (16)
C10—Fe1—C6—C7122.2 (2)C26—Fe2—C25—C29121.0 (2)
C4—Fe1—C6—C7167.0 (3)C22—Fe2—C25—C26128.64 (15)
C3—Fe1—C6—C10161.4 (2)C24—Fe2—C25—C2646.7 (3)
C7—Fe1—C6—C10122.2 (2)C20—Fe2—C25—C26144.3 (4)
C8—Fe1—C6—C1083.89 (16)C23—Fe2—C25—C2685.14 (17)
C1—Fe1—C6—C10123.25 (15)C28—Fe2—C25—C2681.86 (16)
C9—Fe1—C6—C1039.27 (14)C21—Fe2—C25—C26170.27 (15)
C5—Fe1—C6—C1080.82 (17)C29—Fe2—C25—C26121.0 (2)
C2—Fe1—C6—C10165.35 (14)C27—Fe2—C25—C2637.65 (15)
C4—Fe1—C6—C1044.8 (3)C29—C25—C26—C270.1 (3)
C10—C6—C7—C82.6 (3)Fe2—C25—C26—C2758.86 (18)
Fe1—C6—C7—C860.69 (18)C29—C25—C26—Fe258.74 (19)
C10—C6—C7—Fe158.11 (15)C22—Fe2—C26—C27165.43 (15)
C3—Fe1—C7—C878.32 (18)C24—Fe2—C26—C2783.28 (17)
C6—Fe1—C7—C8117.4 (2)C20—Fe2—C26—C2746.7 (3)
C1—Fe1—C7—C8158.15 (15)C23—Fe2—C26—C27124.97 (15)
C9—Fe1—C7—C837.42 (15)C28—Fe2—C26—C2739.10 (15)
C5—Fe1—C7—C8173.1 (2)C21—Fe2—C26—C27163.0 (5)
C2—Fe1—C7—C8118.38 (16)C29—Fe2—C26—C2782.98 (16)
C10—Fe1—C7—C881.05 (16)C25—Fe2—C26—C27119.1 (2)
C4—Fe1—C7—C850.1 (3)C22—Fe2—C26—C2575.52 (19)
C3—Fe1—C7—C6164.26 (14)C24—Fe2—C26—C25157.66 (15)
C8—Fe1—C7—C6117.4 (2)C20—Fe2—C26—C25165.78 (19)
C1—Fe1—C7—C684.42 (17)C23—Fe2—C26—C25115.97 (16)
C9—Fe1—C7—C680.00 (16)C28—Fe2—C26—C2579.96 (16)
C5—Fe1—C7—C655.7 (3)C21—Fe2—C26—C2543.9 (6)
C2—Fe1—C7—C6124.20 (15)C29—Fe2—C26—C2536.08 (15)
C10—Fe1—C7—C636.37 (15)C27—Fe2—C26—C25119.1 (2)
C4—Fe1—C7—C6167.6 (3)C25—C26—C27—C281.3 (3)
C6—C7—C8—C91.7 (3)Fe2—C26—C27—C2860.23 (18)
Fe1—C7—C8—C959.07 (18)C25—C26—C27—Fe258.89 (18)
C6—C7—C8—Fe160.73 (16)C22—Fe2—C27—C28175.2 (4)
C3—Fe1—C8—C7119.57 (16)C24—Fe2—C27—C28129.62 (15)
C6—Fe1—C8—C738.54 (15)C20—Fe2—C27—C2887.70 (16)
C1—Fe1—C8—C748.1 (3)C23—Fe2—C27—C28165.65 (15)
C9—Fe1—C8—C7120.3 (2)C21—Fe2—C27—C2857.2 (3)
C5—Fe1—C8—C7170.8 (3)C29—Fe2—C27—C2836.32 (15)
C2—Fe1—C8—C777.34 (17)C25—Fe2—C27—C2879.04 (16)
C10—Fe1—C8—C783.00 (16)C26—Fe2—C27—C28116.8 (2)
C4—Fe1—C8—C7160.49 (15)C22—Fe2—C27—C2658.4 (5)
C3—Fe1—C8—C9120.08 (15)C24—Fe2—C27—C26113.61 (15)
C7—Fe1—C8—C9120.3 (2)C20—Fe2—C27—C26155.52 (15)
C6—Fe1—C8—C981.81 (16)C23—Fe2—C27—C2677.58 (18)
C1—Fe1—C8—C9168.5 (2)C28—Fe2—C27—C26116.8 (2)
C5—Fe1—C8—C950.4 (4)C21—Fe2—C27—C26173.96 (18)
C2—Fe1—C8—C9162.32 (14)C29—Fe2—C27—C2680.45 (16)
C10—Fe1—C8—C937.34 (15)C25—Fe2—C27—C2637.74 (15)
C4—Fe1—C8—C979.16 (18)C26—C27—C28—C292.4 (3)
C7—C8—C9—C100.2 (3)Fe2—C27—C28—C2958.77 (19)
Fe1—C8—C9—C1059.31 (18)C26—C27—C28—Fe261.13 (18)
C7—C8—C9—Fe159.15 (18)C22—Fe2—C28—C2956.3 (3)
C3—Fe1—C9—C10161.82 (15)C24—Fe2—C28—C29168.90 (15)
C7—Fe1—C9—C1083.14 (16)C20—Fe2—C28—C29129.98 (15)
C8—Fe1—C9—C10119.7 (2)C23—Fe2—C28—C29170.7 (4)
C6—Fe1—C9—C1039.68 (15)C21—Fe2—C28—C2987.49 (17)
C1—Fe1—C9—C1042.8 (4)C27—Fe2—C28—C29121.5 (2)
C5—Fe1—C9—C1076.80 (18)C25—Fe2—C28—C2938.41 (15)
C2—Fe1—C9—C10160.4 (2)C26—Fe2—C28—C2982.60 (16)
C4—Fe1—C9—C10119.10 (15)C22—Fe2—C28—C27177.7 (2)
C3—Fe1—C9—C878.48 (18)C24—Fe2—C28—C2769.63 (19)
C7—Fe1—C9—C836.57 (15)C20—Fe2—C28—C27108.55 (16)
C6—Fe1—C9—C880.02 (16)C23—Fe2—C28—C2749.2 (5)
C1—Fe1—C9—C8162.5 (3)C21—Fe2—C28—C27151.04 (15)
C5—Fe1—C9—C8163.49 (15)C29—Fe2—C28—C27121.5 (2)
C2—Fe1—C9—C840.7 (3)C25—Fe2—C28—C2783.06 (16)
C10—Fe1—C9—C8119.7 (2)C26—Fe2—C28—C2738.87 (15)
C4—Fe1—C9—C8121.19 (15)C26—C25—C29—C281.6 (3)
C8—C9—C10—C61.4 (3)Fe2—C25—C29—C2860.62 (18)
Fe1—C9—C10—C660.15 (15)C26—C25—C29—C30174.3 (2)
C8—C9—C10—C11171.2 (2)Fe2—C25—C29—C30126.6 (3)
Fe1—C9—C10—C11130.1 (3)C26—C25—C29—Fe259.06 (18)
C8—C9—C10—Fe158.79 (17)C27—C28—C29—C252.4 (3)
C7—C6—C10—C92.4 (3)Fe2—C28—C29—C2561.34 (18)
Fe1—C6—C10—C960.41 (17)C27—C28—C29—C30175.4 (2)
C7—C6—C10—C11171.9 (2)Fe2—C28—C29—C30125.7 (3)
Fe1—C6—C10—C11130.1 (3)C27—C28—C29—Fe258.90 (19)
C7—C6—C10—Fe157.97 (15)C22—Fe2—C29—C2590.07 (17)
C3—Fe1—C10—C945.5 (3)C24—Fe2—C29—C25155.9 (4)
C7—Fe1—C10—C980.52 (16)C20—Fe2—C29—C25173.71 (15)
C8—Fe1—C10—C937.63 (15)C23—Fe2—C29—C2557.8 (3)
C6—Fe1—C10—C9116.1 (2)C28—Fe2—C29—C25116.8 (2)
C1—Fe1—C10—C9166.08 (15)C21—Fe2—C29—C25132.19 (15)
C5—Fe1—C10—C9124.13 (15)C27—Fe2—C29—C2580.30 (16)
C2—Fe1—C10—C9155.8 (3)C26—Fe2—C29—C2536.81 (15)
C4—Fe1—C10—C980.69 (17)C22—Fe2—C29—C28153.15 (15)
C3—Fe1—C10—C6161.6 (2)C24—Fe2—C29—C2839.1 (5)
C7—Fe1—C10—C635.61 (14)C20—Fe2—C29—C2869.51 (19)
C8—Fe1—C10—C678.51 (15)C23—Fe2—C29—C28174.6 (2)
C1—Fe1—C10—C677.78 (17)C21—Fe2—C29—C28111.03 (16)
C9—Fe1—C10—C6116.1 (2)C27—Fe2—C29—C2836.48 (15)
C5—Fe1—C10—C6119.74 (15)C25—Fe2—C29—C28116.8 (2)
C2—Fe1—C10—C639.6 (4)C26—Fe2—C29—C2879.97 (16)
C4—Fe1—C10—C6163.17 (14)C22—Fe2—C29—C3033.3 (3)
C3—Fe1—C10—C1175.0 (4)C24—Fe2—C29—C3080.7 (5)
C7—Fe1—C10—C11159.0 (3)C20—Fe2—C29—C3050.3 (3)
C8—Fe1—C10—C11158.1 (3)C23—Fe2—C29—C3065.6 (4)
C6—Fe1—C10—C11123.4 (3)C28—Fe2—C29—C30119.8 (3)
C1—Fe1—C10—C1145.6 (3)C21—Fe2—C29—C308.8 (3)
C9—Fe1—C10—C11120.4 (3)C27—Fe2—C29—C30156.3 (3)
C5—Fe1—C10—C113.7 (3)C25—Fe2—C29—C30123.4 (3)
C2—Fe1—C10—C1183.8 (4)C26—Fe2—C29—C30160.2 (3)
C4—Fe1—C10—C1139.7 (3)C25—C29—C30—C3119.7 (4)
C9—C10—C11—C1291.9 (3)C28—C29—C30—C31168.8 (2)
C6—C10—C11—C1275.5 (3)Fe2—C29—C30—C3176.3 (3)
Fe1—C10—C11—C12172.78 (19)C25—C29—C30—S2105.7 (3)
C9—C10—C11—S1144.0 (2)C28—C29—C30—S265.8 (3)
C6—C10—C11—S148.6 (3)Fe2—C29—C30—S2158.26 (15)
Fe1—C10—C11—S148.6 (3)S1—S2—C30—C2972.71 (19)
S2—S1—C11—C10150.97 (15)S1—S2—C30—C3153.59 (18)
S2—S1—C11—C1225.7 (2)C29—C30—C31—C32173.5 (2)
C10—C11—C12—C1379.5 (3)S2—C30—C31—C3259.9 (3)
S1—C11—C12—C13159.88 (18)C30—C31—C32—O224.4 (4)
C11—C12—C13—O18.6 (4)C30—C31—C32—C33156.0 (2)
C11—C12—C13—C14173.0 (2)O2—C32—C33—C38160.2 (2)
O1—C13—C14—C19176.4 (2)C31—C32—C33—C3819.5 (4)
C12—C13—C14—C195.2 (4)O2—C32—C33—C3416.3 (4)
O1—C13—C14—C155.6 (4)C31—C32—C33—C34164.0 (2)
C12—C13—C14—C15172.8 (2)C38—C33—C34—C350.0 (4)
C19—C14—C15—C160.0 (4)C32—C33—C34—C35176.6 (2)
C13—C14—C15—C16178.0 (2)C33—C34—C35—C360.0 (4)
C14—C15—C16—C170.0 (4)C34—C35—C36—C370.0 (4)
C15—C16—C17—C180.0 (4)C35—C36—C37—C380.0 (4)
C16—C17—C18—C190.0 (4)C36—C37—C38—C330.0 (4)
C15—C14—C19—C180.0 (4)C34—C33—C38—C370.0 (4)
C13—C14—C19—C18177.9 (2)C32—C33—C38—C37176.5 (2)
C17—C18—C19—C140.0 (4)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
C12—H12A···S20.972.603.240 (3)124
C31—H31A···S10.972.843.337 (3)113
C35—H35···S1i0.932.793.692 (3)163
C7—H7···S2ii0.982.913.708 (3)139
Symmetry codes: (i) x, y+1, z+1; (ii) x, y+1, z.
 

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