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The molecule of the title compound, C24H17N3O3, is non-planar. The pyrimidine ring is almost planar and makes dihedral angles of 72.47 (6), 64.77 (6) and 39.83 (5)° with the phenyl rings of the mol­ecule. The mol­ecules are linked through C—H...O and N—H...O interactions.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536804023050/ww6292sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536804023050/ww6292Isup2.hkl
Contains datablock I

CCDC reference: 253021

Key indicators

  • Single-crystal X-ray study
  • T = 150 K
  • Mean [sigma](C-C) = 0.002 Å
  • R factor = 0.032
  • wR factor = 0.085
  • Data-to-parameter ratio = 12.4

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Computing details top

Data collection: X-AREA (Stoe & Cie, 2002); cell refinement: X-AREA; data reduction: X-RED32 (Stoe & Cie, 2002); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPIII (Farrugia, 1997); software used to prepare material for publication: WinGX (Farrugia, 1999).

N-(5-Benzoyl-2-oxo-4-phenyl-1,2-dihydropyrimidin-1-yl)benzamide top
Crystal data top
C24H17N3O3F(000) = 824
Mr = 395.41Dx = 1.379 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybcCell parameters from 4211 reflections
a = 8.9688 (5) Åθ = 1.9–27.3°
b = 10.9081 (4) ŵ = 0.09 mm1
c = 19.8159 (11) ÅT = 150 K
β = 100.841 (4)°Plate, yellow
V = 1904.04 (17) Å30.58 × 0.40 × 0.16 mm
Z = 4
Data collection top
Stoe IPDS-II
diffractometer
4211 independent reflections
Radiation source: sealed X-ray tube, 12 x 0.4 mm long-fine focus3172 reflections with I > 2σ(I)
Plane graphite monochromatorRint = 0.038
Detector resolution: 6.67 pixels mm-1θmax = 27.2°, θmin = 2.1°
ω scansh = 1111
Absorption correction: integration
STOE X-RED32 (Stoe & Cie, 2002)
k = 1313
Tmin = 0.955, Tmax = 0.985l = 2525
29930 measured reflections
Refinement top
Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.032All H-atom parameters refined
wR(F2) = 0.085 w = 1/[σ2(Fo2) + (0.052P)2 + 0.0168P]
where P = (Fo2 + 2Fc2)/3
S = 1.02(Δ/σ)max < 0.001
4211 reflectionsΔρmax = 0.18 e Å3
340 parametersΔρmin = 0.13 e Å3
0 restraintsExtinction correction: SHELXL97, FC*=KFC[1.001XFC2Λ3/SIN(2Θ)]-1/4
Primary atom site location: structure-invariant direct methodsExtinction coefficient: 0.0145 (13)
Special details top

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 on F2 for ALL reflections except those flagged by the user for potential systematic errors. Weighted R-factors wR and all goodnesses of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The observed criterion of F2 > σ(F2) is used only for calculating -R-factor-obs 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
O10.85676 (9)0.62582 (7)0.14423 (5)0.0418 (3)
O20.50863 (10)0.79559 (7)0.30215 (4)0.0409 (3)
O30.51146 (9)0.64217 (7)0.00892 (4)0.0340 (2)
N10.67126 (10)0.49045 (9)0.10232 (5)0.0314 (3)
N20.56556 (10)0.57348 (8)0.11919 (5)0.0293 (3)
N30.38932 (10)0.73350 (8)0.08702 (5)0.0301 (3)
C10.93002 (12)0.44978 (10)0.08708 (6)0.0313 (3)
C21.08293 (14)0.48082 (12)0.10497 (7)0.0413 (4)
C31.19166 (14)0.41050 (12)0.08226 (8)0.0453 (4)
C41.14950 (14)0.31089 (11)0.04040 (7)0.0412 (4)
C50.99821 (15)0.27883 (12)0.02245 (7)0.0436 (4)
C60.88851 (13)0.34726 (11)0.04636 (6)0.0383 (4)
C70.81985 (12)0.53149 (10)0.11268 (6)0.0315 (3)
C80.55249 (12)0.58260 (10)0.18591 (6)0.0303 (3)
C90.45887 (12)0.66850 (10)0.20525 (6)0.0295 (3)
C100.46216 (12)0.69555 (10)0.28015 (6)0.0306 (3)
C110.40679 (12)0.60336 (10)0.32422 (6)0.0309 (3)
C120.35090 (12)0.48935 (10)0.29950 (6)0.0337 (3)
C130.29858 (14)0.40736 (12)0.34322 (7)0.0427 (4)
C140.29861 (17)0.44028 (14)0.41039 (8)0.0532 (5)
C150.35242 (18)0.55333 (14)0.43505 (8)0.0530 (5)
C160.40732 (15)0.63468 (12)0.39257 (6)0.0406 (4)
C170.37499 (11)0.74296 (10)0.15193 (6)0.0290 (3)
C180.26569 (12)0.83595 (10)0.16714 (6)0.0306 (3)
C190.17098 (12)0.81260 (11)0.21388 (6)0.0355 (3)
C200.07216 (14)0.90172 (13)0.22835 (7)0.0423 (4)
C210.06821 (15)1.01514 (13)0.19706 (7)0.0463 (4)
C220.16080 (15)1.03925 (12)0.15042 (7)0.0439 (4)
C230.25845 (13)0.94976 (11)0.13456 (6)0.0358 (3)
C240.48910 (11)0.65173 (10)0.06797 (5)0.0292 (3)
H10.6324 (17)0.4439 (13)0.0661 (8)0.046 (4)*
H21.1109 (17)0.5564 (14)0.1362 (8)0.055 (4)*
H31.2977 (18)0.4316 (14)0.0962 (8)0.057 (4)*
H41.2265 (17)0.2618 (13)0.0215 (8)0.052 (4)*
H50.9661 (16)0.2080 (14)0.0076 (8)0.053 (4)*
H60.7820 (16)0.3241 (12)0.0330 (7)0.044 (4)*
H80.6153 (14)0.5256 (11)0.2173 (7)0.033 (3)*
H120.3487 (14)0.4633 (12)0.2511 (7)0.040 (3)*
H130.2583 (15)0.3283 (14)0.3261 (7)0.047 (4)*
H140.2595 (19)0.3819 (15)0.4406 (9)0.065 (5)*
H150.354 (2)0.5763 (16)0.4826 (9)0.072 (5)*
H160.4509 (17)0.7166 (15)0.4092 (8)0.059 (4)*
H190.1726 (14)0.7301 (12)0.2357 (7)0.039 (3)*
H200.0047 (17)0.8817 (13)0.2613 (8)0.052 (4)*
H210.0019 (17)1.0821 (15)0.2075 (8)0.058 (4)*
H220.1636 (17)1.1216 (15)0.1289 (8)0.057 (4)*
H230.3284 (15)0.9652 (12)0.1018 (7)0.039 (3)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
O10.0381 (4)0.0358 (5)0.0523 (5)0.0030 (3)0.0107 (4)0.0107 (4)
O20.0515 (5)0.0348 (4)0.0364 (5)0.0071 (4)0.0084 (4)0.0047 (4)
O30.0376 (4)0.0379 (4)0.0272 (4)0.0007 (3)0.0082 (3)0.0016 (3)
N10.0299 (4)0.0328 (5)0.0319 (5)0.0028 (4)0.0072 (4)0.0046 (4)
N20.0293 (4)0.0306 (5)0.0285 (5)0.0026 (3)0.0066 (3)0.0009 (4)
N30.0302 (4)0.0315 (5)0.0287 (5)0.0005 (4)0.0058 (4)0.0006 (4)
C10.0330 (5)0.0319 (6)0.0293 (6)0.0022 (4)0.0066 (4)0.0037 (4)
C20.0364 (6)0.0383 (6)0.0504 (8)0.0033 (5)0.0115 (5)0.0034 (6)
C30.0334 (6)0.0439 (7)0.0606 (9)0.0015 (5)0.0142 (6)0.0011 (6)
C40.0420 (6)0.0405 (7)0.0441 (7)0.0102 (5)0.0155 (5)0.0057 (5)
C50.0443 (7)0.0425 (7)0.0433 (7)0.0080 (5)0.0065 (5)0.0074 (6)
C60.0340 (6)0.0394 (6)0.0400 (7)0.0033 (5)0.0031 (5)0.0049 (5)
C70.0334 (5)0.0309 (6)0.0302 (6)0.0002 (4)0.0062 (4)0.0011 (4)
C80.0319 (5)0.0311 (5)0.0277 (6)0.0012 (4)0.0049 (4)0.0004 (4)
C90.0310 (5)0.0297 (5)0.0284 (5)0.0029 (4)0.0068 (4)0.0004 (4)
C100.0319 (5)0.0296 (5)0.0300 (6)0.0024 (4)0.0053 (4)0.0017 (4)
C110.0321 (5)0.0317 (5)0.0295 (6)0.0050 (4)0.0077 (4)0.0019 (4)
C120.0335 (5)0.0314 (6)0.0370 (7)0.0042 (4)0.0084 (5)0.0030 (5)
C130.0397 (6)0.0347 (6)0.0556 (8)0.0043 (5)0.0137 (6)0.0112 (6)
C140.0590 (8)0.0532 (8)0.0529 (9)0.0121 (7)0.0245 (7)0.0234 (7)
C150.0709 (9)0.0575 (9)0.0348 (7)0.0142 (7)0.0210 (7)0.0105 (6)
C160.0505 (7)0.0419 (7)0.0296 (6)0.0088 (5)0.0083 (5)0.0005 (5)
C170.0283 (5)0.0287 (5)0.0299 (6)0.0047 (4)0.0056 (4)0.0009 (4)
C180.0292 (5)0.0325 (6)0.0292 (6)0.0005 (4)0.0030 (4)0.0032 (4)
C190.0320 (5)0.0392 (6)0.0360 (6)0.0007 (5)0.0082 (5)0.0006 (5)
C200.0346 (6)0.0520 (8)0.0413 (7)0.0046 (5)0.0095 (5)0.0055 (6)
C210.0402 (7)0.0472 (7)0.0500 (8)0.0123 (6)0.0047 (6)0.0080 (6)
C220.0470 (7)0.0358 (7)0.0462 (8)0.0077 (5)0.0021 (6)0.0007 (6)
C230.0377 (6)0.0357 (6)0.0330 (6)0.0018 (5)0.0042 (5)0.0004 (5)
C240.0291 (5)0.0305 (5)0.0276 (6)0.0033 (4)0.0043 (4)0.0005 (4)
Geometric parameters (Å, º) top
O1—C71.2171 (14)C14—C151.380 (2)
O2—C101.2191 (13)C15—C161.376 (2)
O3—C241.2282 (13)C17—C181.4805 (15)
N1—N21.3964 (13)C18—C231.3952 (16)
N1—C71.3841 (14)C18—C191.3929 (16)
N2—C81.3528 (15)C19—C201.3814 (18)
N2—C241.4026 (14)C20—C211.381 (2)
N3—C171.3205 (15)C21—C221.3790 (19)
N3—C241.3660 (14)C22—C231.3865 (18)
N1—H10.895 (15)C2—H21.033 (16)
C1—C21.3922 (17)C3—H30.967 (16)
C1—C61.3883 (16)C4—H41.001 (15)
C1—C71.4888 (16)C5—H50.985 (15)
C2—C31.3809 (19)C6—H60.975 (14)
C3—C41.3761 (19)C8—H80.979 (13)
C4—C51.3815 (19)C12—H120.997 (14)
C5—C61.3875 (18)C13—H130.971 (15)
C8—C91.3605 (16)C14—H140.983 (17)
C9—C101.5081 (16)C15—H150.973 (18)
C9—C171.4293 (16)C16—H161.006 (16)
C10—C111.4777 (16)C19—H190.997 (13)
C11—C161.3960 (17)C20—H200.994 (16)
C11—C121.3948 (16)C21—H210.988 (16)
C12—C131.3869 (17)C22—H220.997 (16)
C13—C141.379 (2)C23—H230.998 (14)
O1···N22.6279 (12)C23···C11i3.4009 (16)
O1···C83.0330 (14)C23···C12i3.5281 (16)
O1···C243.3708 (13)C24···O13.3708 (13)
O1···C13i3.4007 (15)C1···H20ii3.043 (16)
O1···C21ii3.3174 (17)C2···H20ii3.097 (15)
O2···C8i3.1948 (13)C4···H22xii2.697 (16)
O2···C183.1474 (14)C5···H22xii2.901 (16)
O2···C193.2050 (14)C6···H12.623 (15)
O2···C12i3.3266 (14)C7···H83.016 (13)
O3···C4iii3.4032 (15)C8···H122.755 (13)
O3···C16iv3.3620 (15)C8···H3vii3.093 (16)
O3···O3v3.1241 (11)C9···H192.827 (13)
O3···N1v2.8772 (13)C9···H122.674 (13)
O3···C73.3461 (14)C10···H192.608 (13)
O3···N12.6871 (13)C11···H23ii2.958 (14)
O1···H13i2.553 (15)C11···H192.831 (13)
O1···H22.435 (16)C16···H23ii2.992 (14)
O2···H12i2.570 (13)C17···H2vii3.094 (15)
O2···H162.434 (16)C20···H13xi3.064 (14)
O2···H3vi2.821 (16)C21···H8i3.023 (13)
O2···H8i2.742 (12)C22···H8i2.991 (14)
O3···H1v2.009 (15)C23···H8i3.055 (14)
O3···H4iii2.742 (15)C24···H3vii3.064 (16)
O3···H6v2.633 (14)C24···H1v2.871 (15)
O3···H12.584 (15)C24···H6v2.856 (14)
O3···H16iv2.484 (16)H1···O32.584 (15)
N1···O32.6871 (13)H1···C62.623 (15)
N1···O3v2.8772 (13)H1···H62.07 (2)
N2···O12.6279 (12)H1···O3v2.009 (15)
N3···C6v3.3902 (15)H1···C24v2.871 (15)
N3···C13i3.4478 (16)H2···O12.435 (16)
N1···H62.584 (14)H2···C17xiii3.094 (15)
N2···H3vii2.822 (16)H3···N2xiii2.822 (16)
N3···H232.614 (13)H3···C8xiii3.093 (16)
N3···H6v2.653 (14)H3···C24xiii3.064 (16)
N3···H15iv2.905 (18)H3···O2xiv2.821 (16)
C2···C6iii3.5866 (18)H4···O3iii2.742 (15)
C4···O3iii3.4032 (15)H4···H14xv2.30 (2)
C4···C7iii3.5422 (18)H6···N12.584 (14)
C6···C2iii3.5866 (18)H6···H12.07 (2)
C6···N3v3.3902 (15)H6···O3v2.633 (15)
C7···O33.3461 (14)H6···N3v2.653 (14)
C7···C4iii3.5422 (18)H6···C24v2.856 (14)
C7···C20ii3.4231 (18)H8···C73.016 (13)
C8···O13.0330 (14)H8···O2ii2.742 (12)
C8···O2ii3.1948 (13)H8···C21ii3.023 (13)
C8···C123.3017 (16)H8···C22ii2.991 (13)
C10···C192.9807 (16)H8···C23ii3.055 (14)
C11···C23ii3.4009 (16)H12···C82.755 (13)
C11···C193.5670 (16)H12···C92.674 (13)
C12···C23ii3.5281 (16)H12···O2ii2.570 (13)
C12···O2ii3.3266 (14)H13···O1ii2.553 (15)
C12···C83.3017 (16)H13···C20viii3.064 (14)
C13···C17ii3.4192 (17)H14···H4xvi2.30 (2)
C13···C21viii3.4429 (19)H15···N3x2.905 (17)
C13···C20viii3.3612 (18)H15···H23x2.46 (2)
C13···O1ii3.4007 (15)H16···O22.434 (16)
C13···N3ii3.4478 (16)H16···O3x2.484 (16)
C15···C15ix3.525 (2)H19···C92.827 (13)
C16···O3x3.3620 (15)H19···C102.608 (13)
C17···C13i3.4192 (17)H19···C112.831 (13)
C18···O23.1474 (14)H20···C1i3.043 (16)
C19···C102.9807 (16)H20···C2i3.097 (15)
C19···O23.2050 (14)H22···C4xvii2.697 (16)
C19···C113.5670 (16)H22···C5xvii2.901 (16)
C20···C13xi3.3612 (18)H23···N32.614 (13)
C20···C7i3.4231 (18)H23···C11i2.958 (14)
C21···C13xi3.4429 (19)H23···C16i2.992 (14)
C21···O1i3.3174 (17)H23···H15iv2.46 (2)
N2—N1—C7115.65 (9)C19—C20—C21120.03 (12)
N1—N2—C8117.98 (9)C20—C21—C22120.25 (13)
N1—N2—C24118.88 (9)C21—C22—C23120.22 (12)
C8—N2—C24122.82 (9)C18—C23—C22119.87 (11)
C17—N3—C24120.60 (9)N2—C24—N3117.00 (9)
C7—N1—H1121.4 (10)O3—C24—N2119.51 (10)
N2—N1—H1112.4 (10)O3—C24—N3123.47 (10)
C2—C1—C7116.92 (10)C1—C2—H2117.6 (9)
C2—C1—C6119.18 (11)C3—C2—H2122.1 (9)
C6—C1—C7123.90 (10)C2—C3—H3119.5 (9)
C1—C2—C3120.27 (12)C4—C3—H3120.3 (9)
C2—C3—C4120.28 (12)C3—C4—H4121.2 (9)
C3—C4—C5120.02 (12)C5—C4—H4118.8 (9)
C4—C5—C6120.08 (12)C4—C5—H5121.0 (9)
C1—C6—C5120.13 (11)C6—C5—H5118.9 (9)
O1—C7—N1120.72 (10)C1—C6—H6120.6 (8)
N1—C7—C1115.98 (10)C5—C6—H6119.3 (8)
O1—C7—C1123.18 (10)N2—C8—H8115.4 (8)
N2—C8—C9119.83 (10)C9—C8—H8124.8 (8)
C8—C9—C17116.75 (10)C11—C12—H12122.2 (8)
C10—C9—C17121.77 (10)C13—C12—H12118.0 (8)
C8—C9—C10120.87 (10)C12—C13—H13120.1 (8)
C9—C10—C11120.13 (10)C14—C13—H13120.1 (8)
O2—C10—C9117.98 (10)C13—C14—H14119.0 (10)
O2—C10—C11121.88 (10)C15—C14—H14120.3 (10)
C12—C11—C16119.63 (11)C14—C15—H15120.9 (10)
C10—C11—C12122.53 (10)C16—C15—H15119.0 (10)
C10—C11—C16117.82 (10)C11—C16—H16117.8 (9)
C11—C12—C13119.81 (11)C15—C16—H16122.3 (9)
C12—C13—C14119.77 (12)C18—C19—H19119.5 (8)
C13—C14—C15120.75 (14)C20—C19—H19120.2 (8)
C14—C15—C16120.08 (14)C19—C20—H20118.4 (8)
C11—C16—C15119.95 (12)C21—C20—H20121.6 (8)
C9—C17—C18121.03 (10)C20—C21—H21122.3 (9)
N3—C17—C18116.19 (10)C22—C21—H21117.5 (9)
N3—C17—C9122.79 (10)C21—C22—H22121.7 (9)
C17—C18—C19121.34 (10)C23—C22—H22118.0 (9)
C17—C18—C23119.37 (10)C18—C23—H23118.1 (8)
C19—C18—C23119.29 (10)C22—C23—H23122.0 (8)
C18—C19—C20120.31 (11)
C7—N1—N2—C881.78 (12)C10—C9—C17—C1811.22 (16)
C7—N1—N2—C2492.00 (12)C8—C9—C17—C18177.70 (10)
N2—N1—C7—C1172.91 (9)C8—C9—C10—O2112.40 (13)
N2—N1—C7—O110.85 (16)C17—C9—C10—C11120.27 (12)
N1—N2—C24—N3178.50 (9)C10—C9—C17—N3168.89 (10)
C24—N2—C8—C91.77 (16)C8—C9—C17—N32.20 (16)
C8—N2—C24—O3176.62 (10)C9—C10—C11—C16177.78 (11)
C8—N2—C24—N35.04 (15)O2—C10—C11—C160.76 (17)
N1—N2—C24—O33.16 (15)O2—C10—C11—C12178.88 (11)
N1—N2—C8—C9175.29 (10)C9—C10—C11—C120.35 (16)
C17—N3—C24—O3177.13 (10)C10—C11—C12—C13179.10 (11)
C24—N3—C17—C18178.95 (9)C10—C11—C16—C15177.98 (12)
C17—N3—C24—N24.60 (15)C12—C11—C16—C150.21 (19)
C24—N3—C17—C91.15 (16)C16—C11—C12—C131.01 (17)
C2—C1—C7—N1171.63 (11)C11—C12—C13—C141.63 (19)
C7—C1—C6—C5177.43 (11)C12—C13—C14—C151.0 (2)
C2—C1—C7—O14.51 (18)C13—C14—C15—C160.2 (2)
C7—C1—C2—C3179.01 (12)C14—C15—C16—C110.8 (2)
C6—C1—C7—O1174.62 (12)N3—C17—C18—C2340.68 (15)
C2—C1—C6—C51.69 (18)C9—C17—C18—C1939.91 (16)
C6—C1—C2—C30.17 (19)C9—C17—C18—C23139.41 (11)
C6—C1—C7—N19.24 (17)N3—C17—C18—C19140.00 (11)
C1—C2—C3—C41.6 (2)C19—C18—C23—C221.87 (18)
C2—C3—C4—C51.8 (2)C23—C18—C19—C200.71 (18)
C3—C4—C5—C60.3 (2)C17—C18—C19—C20178.62 (11)
C4—C5—C6—C11.49 (19)C17—C18—C23—C22177.47 (11)
N2—C8—C9—C10169.35 (10)C18—C19—C20—C210.79 (19)
N2—C8—C9—C171.82 (16)C19—C20—C21—C221.1 (2)
C8—C9—C10—C1169.01 (14)C20—C21—C22—C230.1 (2)
C17—C9—C10—O258.32 (15)C21—C22—C23—C181.55 (19)
Symmetry codes: (i) x+1, y+1/2, z+1/2; (ii) x+1, y1/2, z+1/2; (iii) x+2, y+1, z; (iv) x, y+3/2, z1/2; (v) x+1, y+1, z; (vi) x+2, y+1/2, z+1/2; (vii) x1, y, z; (viii) x, y1/2, z+1/2; (ix) x+1, y+1, z+1; (x) x, y+3/2, z+1/2; (xi) x, y+1/2, z+1/2; (xii) x+1, y1, z; (xiii) x+1, y, z; (xiv) x+2, y1/2, z+1/2; (xv) x+1, y+1/2, z1/2; (xvi) x1, y+1/2, z+1/2; (xvii) x1, y+1, z.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
N1—H1···O3v0.895 (15)2.009 (15)2.8772 (13)163.4 (14)
C12—H12···O2ii0.997 (14)2.570 (13)3.3266 (14)132.6 (10)
C13—H13···O1ii0.971 (15)2.553 (15)3.4007 (15)145.9 (11)
C16—H16···O3x1.006 (16)2.484 (16)3.3620 (15)145.6 (12)
Symmetry codes: (ii) x+1, y1/2, z+1/2; (v) x+1, y+1, z; (x) x, y+3/2, z+1/2.
 

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