1,1'-Bis­(2-nitro­phen­yl)-5,5'-dipropyl-3,3'-bipyrazole

In the title compound, C₂₄H₂₄N₆O₄, the two pyrazole rings are essentially coplanar, with a dihedral angle of 2.8 (3)°.

Key indicators

• Single-crystal X-ray study
• T = 173 K
• Mean [sigma](C-C) = 0.005 Å
• R factor = 0.076
• wR factor = 0.126
• Data-to-parameter ratio = 8.3

checkCIF/PLATON results

No syntax errors found



Alert level B
PLAT220_ALERT_2_B Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       4.05 Ratio

Alert level C
RINTA01_ALERT_3_C  The value of Rint is greater than 0.10
            Rint given   0.110
PLAT020_ALERT_3_C The value of Rint is greater than 0.10 .........       0.11
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.65 Ratio
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         C9
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         C8
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          5

Alert level G
REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is
            correct. If it is not, please give the correct count in the
            _publ_section_exptl_refinement section of the submitted CIF.
           From the CIF: _diffrn_reflns_theta_max           26.16
           From the CIF: _reflns_number_total               2582
           Count of symmetry unique reflns         2588
           Completeness (_total/calc)             99.77%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured         0
           Fraction of Friedel pairs measured     0.000
           Are heavy atom types Z>Si present         no

   0 ALERT level A = In general: serious problem
   1 ALERT level B = Potentially serious problem
   6 ALERT level C = Check and explain
   1 ALERT level G = General alerts; check

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   3 ALERT type 2 Indicator that the structure model may be wrong or deficient
   4 ALERT type 3 Indicator that the structure quality may be low
   1 ALERT type 4 Improvement, methodology, query or suggestion


checkCIF publication errors

Alert level A
PUBL024_ALERT_1_A The number of authors is greater than 5.
              Please specify the role of each of the co-authors
              for your paper.

Author Response: because they have all contributed to the preparation of this article. Ramdani - laboratory director Bouabdallah - Student, sample preparation Zidane- Student responsible Eddike- article preparation Tillard and Belin - data collection and crystal structure determination

   1 ALERT level A = Data missing that is essential or data in wrong format
   0 ALERT level G = General alerts. Data that may be required is missing

---

Computing details

Data collection: CrysAlis CCD (Oxford Diffraction, 2004); cell refinement: CrysAlis RED (Oxford Diffraction, 2004); data reduction: CrysAlis RED; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997; molecular graphics: ORTEP-3 for Windows (Farrugia, 1997); software used to prepare material for publication: WinGX (Farrugia, 1999).

5,5'-Dipropyl-1,1'-bis(2-nitrophenyl)-3,3'-bipyrazole

Crystal data

C24H24N6O4	F(000) = 968
Mr = 460.49	Dx = 1.354 Mg m^−3
Orthorhombic, P212121	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: P 2ac 2ab	Cell parameters from 4517 reflections
a = 7.720 (1) Å	θ = 2.9–26.2°
b = 16.200 (2) Å	µ = 0.10 mm^−1
c = 18.058 (2) Å	T = 173 K
V = 2258.5 (5) Å^3	Parallelepiped, yellow
Z = 4	0.49 × 0.20 × 0.06 mm

Data collection

Oxford Diffraction Xcalibur CCD diffractometer	2187 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tube	Rint = 0.11
Graphite monochromator	θmax = 26.2°, θmin = 2.9°
ω scans	h = −9→9
33955 measured reflections	k = −20→20
2582 independent reflections	l = −22→22

Refinement

Refinement on F^2	Secondary atom site location: difference Fourier map
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F^2 > 2σ(F^2)] = 0.076	H-atom parameters constrained
wR(F^2) = 0.126	w = 1/[σ^2(Fo^2) + (0.042P)^2] where P = (Fo^2 + 2Fc^2)/3
S = 1.08	(Δ/σ)max < 0.001
2582 reflections	Δρmax = 0.36 e Å^−3
310 parameters	Δρmin = −0.25 e Å^−3
0 restraints	Extinction correction: SHELXL97, Fc^*=kFc[1+0.001xFc^2λ^3/sin(2θ)]^-1/4
Primary atom site location: structure-invariant direct methods	Extinction coefficient: 0.0055 (9)

Special details

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. This non centrosymmetric structure has been refined with 4517 measured reflections of which 3117 were observed with I > 2sig(I). In the final step, the Friedel pairs were merged into 2582 reflections of which 2187 are observed.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
N1	0.5402 (4)	0.09983 (19)	0.25189 (16)	0.0233 (8)
N2	0.6576 (4)	0.1607 (2)	0.26679 (16)	0.0227 (8)
N3	0.5711 (4)	0.2439 (2)	0.1312 (2)	0.0367 (9)
N4	0.1889 (4)	0.0503 (2)	0.37744 (16)	0.0256 (8)
N5	0.0618 (4)	−0.00646 (19)	0.36518 (17)	0.0231 (8)
N6	0.1536 (5)	−0.0360 (2)	0.51802 (19)	0.0369 (9)
O1	0.5131 (4)	0.2268 (2)	0.07033 (18)	0.0564 (10)
O2	0.4919 (4)	0.2803 (2)	0.17819 (17)	0.0553 (10)
O3	0.2443 (4)	−0.08637 (19)	0.48523 (16)	0.0404 (8)
O4	0.2039 (4)	0.0053 (2)	0.57040 (18)	0.0646 (11)
C1	0.7879 (5)	0.1787 (2)	0.2132 (2)	0.0235 (10)
C2	0.9576 (5)	0.1552 (2)	0.2261 (2)	0.0251 (9)
H2	0.9863	0.1278	0.2697	0.030*
C3	1.0848 (5)	0.1722 (2)	0.1743 (2)	0.0304 (10)
H3	1.1991	0.1575	0.1839	0.036*
C4	1.0429 (5)	0.2113 (2)	0.1081 (2)	0.0285 (10)
H4	1.1288	0.2228	0.0734	0.034*
C5	0.8737 (5)	0.2326 (3)	0.0942 (2)	0.0303 (10)
H5	0.8438	0.2573	0.0495	0.036*
C6	0.7489 (5)	0.2171 (2)	0.1465 (2)	0.0233 (9)
C7	0.6274 (5)	0.2002 (2)	0.3325 (2)	0.0232 (9)
C8	0.7331 (5)	0.2707 (2)	0.3588 (2)	0.0325 (11)
H8A	0.6570	0.3101	0.3829	0.039*
H8B	0.7838	0.2979	0.3162	0.039*
C9	0.8747 (7)	0.2487 (3)	0.4113 (3)	0.0807 (19)
H9A	0.9613	0.2182	0.3836	0.097*
H9B	0.9286	0.2998	0.4273	0.097*
C10	0.8346 (7)	0.2017 (3)	0.4765 (3)	0.0706 (18)
H10A	0.7641	0.2342	0.5091	0.106*
H10B	0.9400	0.1867	0.5013	0.106*
H10C	0.7729	0.1526	0.4627	0.106*
C11	0.4858 (5)	0.1620 (2)	0.3617 (2)	0.0250 (9)
H11	0.4326	0.1740	0.4066	0.030*
C12	0.4363 (5)	0.1017 (2)	0.3113 (2)	0.0227 (9)
C13	0.2893 (5)	0.0447 (2)	0.31717 (19)	0.0202 (9)
C14	−0.0682 (5)	−0.0172 (2)	0.4203 (2)	0.0244 (9)
C15	−0.0266 (5)	−0.0270 (2)	0.4947 (2)	0.0266 (10)
C16	−0.1520 (5)	−0.0317 (3)	0.5480 (2)	0.0326 (11)
H16	−0.1217	−0.0357	0.5977	0.039*
C17	−0.3241 (5)	−0.0306 (3)	0.5273 (2)	0.0345 (11)
H17	−0.4098	−0.0367	0.5631	0.041*
C18	−0.3698 (5)	−0.0208 (3)	0.4544 (2)	0.0345 (11)
H18	−0.4860	−0.0192	0.4410	0.041*
C19	−0.2420 (5)	−0.0132 (2)	0.4009 (2)	0.0298 (10)
H19	−0.2730	−0.0053	0.3516	0.036*
C20	0.0827 (5)	−0.0482 (2)	0.29981 (19)	0.0214 (9)
C21	−0.0431 (5)	−0.1109 (2)	0.2719 (2)	0.0250 (9)
H21A	−0.1269	−0.1230	0.3104	0.030*
H21B	0.0183	−0.1615	0.2604	0.030*
C22	−0.1381 (6)	−0.0808 (3)	0.2029 (2)	0.0390 (12)
H22A	−0.1935	−0.0284	0.2135	0.047*
H22B	−0.0549	−0.0719	0.1634	0.047*
C23	−0.2740 (6)	−0.1423 (3)	0.1770 (3)	0.0592 (16)
H23A	−0.2221	−0.1958	0.1717	0.089*
H23B	−0.3201	−0.1248	0.1302	0.089*
H23C	−0.3658	−0.1450	0.2128	0.089*
C24	0.2287 (5)	−0.0158 (2)	0.2684 (2)	0.0240 (9)
H24	0.2781	−0.0311	0.2235	0.029*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
N1	0.0168 (17)	0.030 (2)	0.0227 (19)	−0.0054 (16)	0.0026 (16)	0.0007 (15)
N2	0.0157 (17)	0.031 (2)	0.0219 (19)	−0.0048 (16)	0.0051 (15)	0.0011 (16)
N3	0.034 (2)	0.052 (3)	0.024 (2)	0.005 (2)	0.0023 (19)	0.0046 (19)
N4	0.0202 (18)	0.033 (2)	0.0238 (19)	−0.0036 (16)	0.0028 (15)	0.0044 (16)
N5	0.0175 (17)	0.029 (2)	0.0232 (18)	−0.0041 (16)	0.0012 (15)	0.0015 (15)
N6	0.038 (2)	0.048 (3)	0.026 (2)	−0.007 (2)	0.001 (2)	0.0101 (19)
O1	0.048 (2)	0.087 (3)	0.034 (2)	0.0100 (19)	−0.0132 (16)	−0.0028 (19)
O2	0.044 (2)	0.085 (3)	0.036 (2)	0.0279 (19)	0.0070 (16)	−0.0009 (19)
O3	0.0295 (17)	0.0447 (19)	0.047 (2)	0.0049 (16)	0.0043 (16)	0.0126 (16)
O4	0.051 (2)	0.106 (3)	0.0363 (19)	−0.011 (2)	−0.0167 (17)	−0.023 (2)
C1	0.025 (2)	0.023 (2)	0.023 (2)	−0.0032 (19)	0.0031 (18)	−0.0039 (18)
C2	0.024 (2)	0.021 (2)	0.030 (2)	0.0006 (19)	0.000 (2)	0.0029 (18)
C3	0.024 (2)	0.027 (2)	0.040 (3)	0.004 (2)	0.000 (2)	0.001 (2)
C4	0.027 (2)	0.028 (2)	0.031 (2)	−0.002 (2)	0.012 (2)	−0.0006 (19)
C5	0.035 (3)	0.035 (3)	0.021 (2)	−0.005 (2)	0.002 (2)	0.0031 (19)
C6	0.022 (2)	0.025 (2)	0.024 (2)	−0.0018 (19)	−0.0019 (19)	−0.0017 (18)
C7	0.025 (2)	0.023 (2)	0.022 (2)	0.003 (2)	0.0011 (19)	0.0001 (18)
C8	0.035 (3)	0.029 (3)	0.033 (3)	−0.009 (2)	0.011 (2)	−0.002 (2)
C9	0.089 (4)	0.059 (4)	0.094 (5)	−0.045 (3)	−0.040 (4)	0.012 (4)
C10	0.097 (5)	0.059 (4)	0.056 (4)	−0.028 (3)	−0.030 (3)	0.006 (3)
C11	0.033 (2)	0.023 (2)	0.019 (2)	0.001 (2)	0.0108 (19)	0.0017 (19)
C12	0.022 (2)	0.026 (2)	0.020 (2)	0.004 (2)	−0.0010 (19)	0.0039 (18)
C13	0.020 (2)	0.021 (2)	0.019 (2)	0.0014 (19)	0.0025 (17)	0.0097 (18)
C14	0.020 (2)	0.025 (2)	0.028 (2)	−0.0055 (19)	0.0093 (19)	−0.0006 (19)
C15	0.022 (2)	0.028 (2)	0.031 (3)	−0.0006 (19)	0.000 (2)	0.0027 (19)
C16	0.036 (3)	0.039 (3)	0.023 (2)	−0.002 (2)	0.005 (2)	0.006 (2)
C17	0.025 (2)	0.043 (3)	0.036 (3)	−0.003 (2)	0.014 (2)	0.000 (2)
C18	0.019 (2)	0.044 (3)	0.041 (3)	−0.001 (2)	0.007 (2)	−0.002 (2)
C19	0.025 (2)	0.037 (3)	0.027 (2)	−0.004 (2)	−0.001 (2)	−0.001 (2)
C20	0.025 (2)	0.019 (2)	0.021 (2)	0.0072 (19)	0.0010 (18)	0.0035 (18)
C21	0.029 (2)	0.023 (2)	0.022 (2)	−0.0024 (19)	0.0068 (19)	−0.0011 (18)
C22	0.052 (3)	0.034 (3)	0.031 (3)	−0.015 (2)	−0.008 (2)	0.001 (2)
C23	0.068 (4)	0.062 (4)	0.047 (3)	−0.036 (3)	−0.020 (3)	0.010 (3)
C24	0.021 (2)	0.030 (2)	0.021 (2)	0.004 (2)	0.0043 (19)	−0.0021 (19)

Geometric parameters (Å, º)

N1—C12	1.339 (4)	C9—H9B	0.970
N1—N2	1.366 (4)	C10—H10A	0.960
N2—C7	1.369 (4)	C10—H10B	0.960
N2—C1	1.426 (4)	C10—H10C	0.960
N3—O2	1.201 (4)	C11—C12	1.388 (5)
N3—O1	1.219 (4)	C11—H11	0.930
N3—C6	1.466 (5)	C12—C13	1.468 (5)
N4—C13	1.339 (4)	C13—C24	1.398 (5)
N4—N5	1.363 (4)	C14—C19	1.388 (5)
N5—C20	1.370 (4)	C14—C15	1.392 (5)
N5—C14	1.424 (4)	C15—C16	1.366 (5)
N6—O4	1.222 (4)	C16—C17	1.380 (5)
N6—O3	1.227 (4)	C16—H16	0.930
N6—C15	1.461 (5)	C17—C18	1.372 (5)
C1—C2	1.385 (5)	C17—H17	0.930
C1—C6	1.388 (5)	C18—C19	1.386 (5)
C2—C3	1.384 (5)	C18—H18	0.930
C2—H2	0.930	C19—H19	0.930
C3—C4	1.392 (5)	C20—C24	1.366 (5)
C3—H3	0.930	C20—C21	1.493 (5)
C4—C5	1.375 (5)	C21—C22	1.526 (5)
C4—H4	0.930	C21—H21A	0.970
C5—C6	1.373 (5)	C21—H21B	0.970
C5—H5	0.930	C22—C23	1.520 (5)
C7—C11	1.362 (5)	C22—H22A	0.970
C7—C8	1.482 (5)	C22—H22B	0.970
C8—C9	1.490 (6)	C23—H23A	0.960
C8—H8A	0.970	C23—H23B	0.960
C8—H8B	0.970	C23—H23C	0.960
C9—C10	1.436 (7)	C24—H24	0.930
C9—H9A	0.970
C12—N1—N2	102.9 (3)	H10B—C10—H10C	109.5
N1—N2—C7	113.3 (3)	C7—C11—C12	106.7 (3)
N1—N2—C1	118.8 (3)	C7—C11—H11	126.7
C7—N2—C1	127.8 (3)	C12—C11—H11	126.7
O2—N3—O1	124.2 (4)	N1—C12—C11	112.1 (3)
O2—N3—C6	119.2 (4)	N1—C12—C13	120.4 (3)
O1—N3—C6	116.6 (4)	C11—C12—C13	127.5 (3)
C13—N4—N5	103.8 (3)	N4—C13—C24	111.5 (3)
N4—N5—C20	112.8 (3)	N4—C13—C12	117.6 (3)
N4—N5—C14	118.5 (3)	C24—C13—C12	130.9 (3)
C20—N5—C14	128.6 (3)	C19—C14—C15	118.1 (3)
O4—N6—O3	123.8 (4)	C19—C14—N5	120.0 (3)
O4—N6—C15	118.0 (4)	C15—C14—N5	121.8 (3)
O3—N6—C15	118.1 (4)	C16—C15—C14	121.5 (4)
C2—C1—C6	118.3 (4)	C16—C15—N6	117.8 (4)
C2—C1—N2	119.8 (3)	C14—C15—N6	120.6 (3)
C6—C1—N2	121.8 (3)	C15—C16—C17	119.4 (4)
C3—C2—C1	120.2 (4)	C15—C16—H16	120.3
C3—C2—H2	119.9	C17—C16—H16	120.3
C1—C2—H2	119.9	C18—C17—C16	120.6 (4)
C2—C3—C4	120.5 (4)	C18—C17—H17	119.7
C2—C3—H3	119.8	C16—C17—H17	119.7
C4—C3—H3	119.8	C17—C18—C19	119.7 (4)
C5—C4—C3	119.5 (4)	C17—C18—H18	120.1
C5—C4—H4	120.3	C19—C18—H18	120.1
C3—C4—H4	120.3	C18—C19—C14	120.5 (4)
C6—C5—C4	119.7 (4)	C18—C19—H19	119.7
C6—C5—H5	120.1	C14—C19—H19	119.7
C4—C5—H5	120.1	C24—C20—N5	105.4 (3)
C5—C6—C1	121.8 (4)	C24—C20—C21	131.1 (3)
C5—C6—N3	118.2 (4)	N5—C20—C21	123.4 (3)
C1—C6—N3	119.9 (4)	C20—C21—C22	111.8 (3)
C11—C7—N2	105.0 (3)	C20—C21—H21A	109.3
C11—C7—C8	131.9 (4)	C22—C21—H21A	109.3
N2—C7—C8	123.0 (3)	C20—C21—H21B	109.3
C7—C8—C9	115.1 (4)	C22—C21—H21B	109.3
C7—C8—H8A	108.5	H21A—C21—H21B	107.9
C9—C8—H8A	108.5	C23—C22—C21	112.0 (3)
C7—C8—H8B	108.5	C23—C22—H22A	109.2
C9—C8—H8B	108.5	C21—C22—H22A	109.2
H8A—C8—H8B	107.5	C23—C22—H22B	109.2
C10—C9—C8	119.3 (5)	C21—C22—H22B	109.2
C10—C9—H9A	107.5	H22A—C22—H22B	107.9
C8—C9—H9A	107.5	C22—C23—H23A	109.5
C10—C9—H9B	107.5	C22—C23—H23B	109.5
C8—C9—H9B	107.5	H23A—C23—H23B	109.5
H9A—C9—H9B	107.0	C22—C23—H23C	109.5
C9—C10—H10A	109.5	H23A—C23—H23C	109.5
C9—C10—H10B	109.5	H23B—C23—H23C	109.5
H10A—C10—H10B	109.5	C20—C24—C13	106.5 (3)
C9—C10—H10C	109.5	C20—C24—H24	126.8
H10A—C10—H10C	109.5	C13—C24—H24	126.8
C12—N1—N2—C7	−0.9 (4)	N5—N4—C13—C24	−1.2 (4)
C12—N1—N2—C1	−177.9 (3)	N5—N4—C13—C12	177.1 (3)
C13—N4—N5—C20	1.2 (4)	N1—C12—C13—N4	−179.1 (3)
C13—N4—N5—C14	179.2 (3)	C11—C12—C13—N4	0.3 (6)
N1—N2—C1—C2	−107.0 (4)	N1—C12—C13—C24	−1.2 (6)
C7—N2—C1—C2	76.4 (5)	C11—C12—C13—C24	178.2 (4)
N1—N2—C1—C6	70.8 (5)	N4—N5—C14—C19	127.8 (4)
C7—N2—C1—C6	−105.7 (5)	C20—N5—C14—C19	−54.6 (5)
C6—C1—C2—C3	1.9 (6)	N4—N5—C14—C15	−48.3 (5)
N2—C1—C2—C3	179.9 (4)	C20—N5—C14—C15	129.3 (4)
C1—C2—C3—C4	−1.7 (6)	C19—C14—C15—C16	−0.6 (6)
C2—C3—C4—C5	−0.2 (6)	N5—C14—C15—C16	175.5 (4)
C3—C4—C5—C6	1.7 (6)	C19—C14—C15—N6	176.7 (4)
C4—C5—C6—C1	−1.4 (6)	N5—C14—C15—N6	−7.1 (6)
C4—C5—C6—N3	177.4 (4)	O4—N6—C15—C16	−49.4 (5)
C2—C1—C6—C5	−0.4 (6)	O3—N6—C15—C16	128.6 (4)
N2—C1—C6—C5	−178.3 (4)	O4—N6—C15—C14	133.2 (4)
C2—C1—C6—N3	−179.2 (3)	O3—N6—C15—C14	−48.9 (5)
N2—C1—C6—N3	2.9 (5)	C14—C15—C16—C17	3.0 (6)
O2—N3—C6—C5	−132.9 (4)	N6—C15—C16—C17	−174.4 (4)
O1—N3—C6—C5	47.4 (5)	C15—C16—C17—C18	−3.2 (7)
O2—N3—C6—C1	46.0 (5)	C16—C17—C18—C19	1.1 (7)
O1—N3—C6—C1	−133.8 (4)	C17—C18—C19—C14	1.4 (6)
N1—N2—C7—C11	1.0 (4)	C15—C14—C19—C18	−1.6 (6)
C1—N2—C7—C11	177.7 (3)	N5—C14—C19—C18	−177.8 (4)
N1—N2—C7—C8	−177.3 (3)	N4—N5—C20—C24	−0.8 (4)
C1—N2—C7—C8	−0.6 (6)	C14—N5—C20—C24	−178.5 (3)
C11—C7—C8—C9	85.9 (6)	N4—N5—C20—C21	−177.2 (3)
N2—C7—C8—C9	−96.3 (5)	C14—N5—C20—C21	5.1 (6)
C7—C8—C9—C10	−53.3 (7)	C24—C20—C21—C22	−63.8 (5)
N2—C7—C11—C12	−0.7 (4)	N5—C20—C21—C22	111.6 (4)
C8—C7—C11—C12	177.4 (4)	C20—C21—C22—C23	−176.5 (4)
N2—N1—C12—C11	0.4 (4)	N5—C20—C24—C13	0.0 (4)
N2—N1—C12—C13	179.9 (3)	C21—C20—C24—C13	176.0 (4)
C7—C11—C12—N1	0.2 (4)	N4—C13—C24—C20	0.8 (4)
C7—C11—C12—C13	−179.2 (3)	C12—C13—C24—C20	−177.2 (4)

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
C23—H23C···O2^i	0.96	2.51	3.352 (6)	146
C18—H18···O3^ii	0.93	2.48	3.212 (5)	136
C5—H5···O1^iii	0.93	2.54	3.228 (5)	131

Symmetry codes: (i) −x, y−1/2, −z+1/2; (ii) x−1, y, z; (iii) x+1/2, −y+1/2, −z.