Crystal structure of bis(4-benzoyl­pyridine-κN)bis(methanol-κO)bis(thio­cyanato-κN)nickel(II) methanol monosolvate

In the crystal structure of the title compound, the Ni^II cations are octa­hedrally coordinated by two terminally N-bonded thio­cyanate anions, two methanol mol­ecules and two 4-benzoyl­pyridine coligands into discrete complexes that are linked by inter­molecular C—H...S, C—H...O and O—H...O hydrogen-bonding inter­actions into a three-dimensional network with channels in which the non-coordinating methanol solvate mol­ecules are located.

Key indicators

• Single-crystal X-ray study
• T = 200 K
• Mean [sigma](C-C) = 0.005 Å
• R factor = 0.041
• wR factor = 0.105
• Data-to-parameter ratio = 12.7

checkCIF/PLATON results

No syntax errors found



Alert level B
THETM01_ALERT_3_B  The value of sine(theta_max)/wavelength is less than 0.575
            Calculated sin(theta_max)/wavelength =    0.5745

Author Response: Because of the long c-axis it wasn't possible to measure to higher resolution, because our detector is static and the resolution is limited by the size of the image plate.

PLAT023_ALERT_3_B Resolution (too) Low [sin(theta)/Lambda < 0.6]..      24.10 Degree

Alert level C
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Ni1      --N1       .        6.0 s.u.
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Ni1      --N2       .        7.1 s.u.
PLAT260_ALERT_2_C Large Average Ueq of Residue Including        O3      0.095 Check
PLAT480_ALERT_4_C Long H...A H-Bond Reported H32      ..S2       .       3.01 Ang.
PLAT480_ALERT_4_C Long H...A H-Bond Reported H35      ..N1       .       2.65 Ang.
PLAT906_ALERT_3_C Large K Value in the Analysis of Variance ......      5.243 Check
PLAT911_ALERT_3_C Missing FCF Refl Between Thmin & STh/L=    0.575         51 Report
PLAT913_ALERT_3_C Missing # of Very Strong Reflections in FCF ....          8 Note
PLAT934_ALERT_3_C Number of (Iobs-Icalc)/SigmaW > 10 Outliers ....          1 Check

Alert level G
PLAT007_ALERT_5_G Number of Unrefined Donor-H Atoms ..............          3 Report
PLAT794_ALERT_5_G Tentative Bond Valency for Ni1       (II)      .       2.07 Info
PLAT909_ALERT_3_G Percentage of I>2sig(I) Data at Theta(Max) Still        73% Note
PLAT978_ALERT_2_G Number C-C Bonds with Positive Residual Density.          1 Info

   0 ALERT level A = Most likely a serious problem - resolve or explain
   2 ALERT level B = A potentially serious problem, consider carefully
   9 ALERT level C = Check. Ensure it is not caused by an omission or oversight
   4 ALERT level G = General information/check it is not something unexpected

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   4 ALERT type 2 Indicator that the structure model may be wrong or deficient
   7 ALERT type 3 Indicator that the structure quality may be low
   2 ALERT type 4 Improvement, methodology, query or suggestion
   2 ALERT type 5 Informative message, check

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Computing details

Data collection: X-AREA (Stoe, 2008); cell refinement: X-AREA (Stoe, 2008); data reduction: X-AREA (Stoe, 2008); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL2014/7 (Sheldrick, 2015); molecular graphics: XP in SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg, 1999); software used to prepare material for publication: publCIF (Westrip, 2010).

Bis(4-benzoylpyridine-κN)bis(methanol-κO)bis(thiocyanato-κN)nickel(II) methanol monosolvate

Crystal data

[Ni(NCS)2(C12H9NO)2(CH4O)2]·CH4O	F(000) = 1328
Mr = 637.40	Dx = 1.411 Mg m^−3
Monoclinic, P21/n	Mo Kα radiation, λ = 0.71073 Å
a = 12.0588 (6) Å	Cell parameters from 17675 reflections
b = 7.5515 (3) Å	θ = 1.2–24.1°
c = 33.0408 (16) Å	µ = 0.83 mm^−1
β = 94.021 (4)°	T = 200 K
V = 3001.4 (2) Å^3	Block, green
Z = 4	0.25 × 0.15 × 0.08 mm

Data collection

Stoe IPDS-2 diffractometer	4004 reflections with I > 2σ(I)
ω scans	Rint = 0.036
Absorption correction: numerical (X-SHAPE and X-RED32; Stoe, 2008)	θmax = 24.1°, θmin = 1.2°
Tmin = 0.638, Tmax = 0.875	h = −13→13
17675 measured reflections	k = −8→8
4726 independent reflections	l = −37→37

Refinement

Refinement on F^2	0 restraints
Least-squares matrix: full	Hydrogen site location: mixed
R[F^2 > 2σ(F^2)] = 0.041	H-atom parameters constrained
wR(F^2) = 0.105	w = 1/[σ^2(Fo^2) + (0.0571P)^2 + 0.7722P] where P = (Fo^2 + 2Fc^2)/3
S = 1.10	(Δ/σ)max = 0.001
4726 reflections	Δρmax = 0.46 e Å^−3
371 parameters	Δρmin = −0.26 e Å^−3

Special details

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

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

	x	y	z	Uiso*/Ueq
Ni1	0.58556 (3)	0.48583 (5)	0.16271 (2)	0.04735 (13)
N1	0.5502 (2)	0.3421 (3)	0.21226 (7)	0.0550 (6)
C1	0.5445 (2)	0.2585 (4)	0.24141 (9)	0.0488 (7)
S1	0.53684 (8)	0.13868 (12)	0.28229 (2)	0.0659 (2)
N2	0.6201 (2)	0.6432 (3)	0.11620 (8)	0.0584 (6)
C2	0.6290 (2)	0.7419 (4)	0.08932 (8)	0.0488 (6)
S2	0.64295 (7)	0.87918 (12)	0.05253 (2)	0.0638 (2)
N11	0.7197 (2)	0.3188 (3)	0.15150 (7)	0.0487 (5)
C11	0.7138 (3)	0.1421 (4)	0.15605 (9)	0.0528 (7)
H11	0.6443	0.0913	0.1614	0.063*
C12	0.8037 (3)	0.0310 (4)	0.15339 (9)	0.0545 (7)
H12	0.7950	−0.0936	0.1556	0.065*
C13	0.9062 (2)	0.1032 (4)	0.14754 (8)	0.0516 (7)
C14	0.9127 (3)	0.2864 (4)	0.14232 (9)	0.0534 (7)
H14	0.9819	0.3406	0.1378	0.064*
C15	0.8191 (3)	0.3869 (4)	0.14378 (8)	0.0524 (7)
H15	0.8244	0.5107	0.1391	0.063*
C16	1.0109 (3)	−0.0051 (4)	0.14785 (9)	0.0543 (7)
C17	1.0192 (3)	−0.1532 (4)	0.11893 (9)	0.0538 (7)
C18	1.1107 (3)	−0.2650 (5)	0.12354 (11)	0.0645 (8)
H18	1.1639	−0.2506	0.1459	0.077*
C19	1.1240 (3)	−0.3976 (5)	0.09531 (12)	0.0723 (10)
H19	1.1861	−0.4751	0.0985	0.087*
C20	1.0476 (3)	−0.4176 (4)	0.06269 (11)	0.0689 (9)
H20	1.0577	−0.5080	0.0433	0.083*
C21	0.9566 (3)	−0.3071 (4)	0.05800 (10)	0.0638 (8)
H21	0.9038	−0.3216	0.0355	0.077*
C22	0.9424 (3)	−0.1748 (4)	0.08619 (9)	0.0555 (7)
H22	0.8797	−0.0986	0.0830	0.067*
O11	1.08903 (18)	0.0371 (3)	0.17175 (7)	0.0681 (6)
N31	0.4723 (2)	0.3367 (3)	0.12595 (7)	0.0496 (6)
C31	0.4886 (3)	0.2922 (4)	0.08771 (9)	0.0536 (7)
H31	0.5575	0.3230	0.0773	0.064*
C32	0.4118 (3)	0.2047 (4)	0.06254 (9)	0.0553 (7)
H32	0.4283	0.1743	0.0357	0.066*
C33	0.3094 (2)	0.1610 (4)	0.07678 (9)	0.0510 (7)
C34	0.2925 (3)	0.2062 (4)	0.11660 (9)	0.0541 (7)
H34	0.2241	0.1780	0.1277	0.065*
C35	0.3740 (3)	0.2911 (4)	0.13971 (9)	0.0534 (7)
H35	0.3608	0.3194	0.1670	0.064*
C36	0.2167 (3)	0.0776 (4)	0.05069 (9)	0.0556 (7)
C37	0.2378 (3)	−0.0814 (4)	0.02630 (9)	0.0529 (7)
C38	0.1594 (3)	−0.1303 (5)	−0.00466 (9)	0.0626 (8)
H38	0.0944	−0.0608	−0.0100	0.075*
C39	0.1759 (4)	−0.2788 (5)	−0.02748 (11)	0.0747 (10)
H39	0.1228	−0.3105	−0.0488	0.090*
C40	0.2696 (4)	−0.3824 (5)	−0.01951 (12)	0.0828 (12)
H40	0.2800	−0.4858	−0.0352	0.099*
C41	0.3480 (3)	−0.3361 (5)	0.01117 (12)	0.0758 (10)
H41	0.4120	−0.4077	0.0167	0.091*
C42	0.3325 (3)	−0.1839 (4)	0.03387 (10)	0.0596 (8)
H42	0.3869	−0.1501	0.0546	0.071*
O31	0.1247 (2)	0.1446 (3)	0.05102 (8)	0.0762 (7)
O1	0.45471 (18)	0.6547 (3)	0.17699 (6)	0.0590 (5)
H1	0.4265	0.6291	0.1988	0.089*
C3	0.4305 (3)	0.8282 (5)	0.16255 (13)	0.0801 (11)
H3A	0.3642	0.8727	0.1747	0.120*
H3B	0.4937	0.9062	0.1700	0.120*
H3C	0.4171	0.8256	0.1330	0.120*
O2	0.69448 (18)	0.6461 (3)	0.20203 (6)	0.0604 (5)
H2	0.7622	0.6195	0.2026	0.091*
C4	0.6653 (3)	0.7267 (6)	0.23878 (12)	0.0854 (12)
H4A	0.7293	0.7924	0.2510	0.128*
H4B	0.6030	0.8082	0.2330	0.128*
H4C	0.6437	0.6349	0.2577	0.128*
O3	0.3644 (2)	0.6458 (4)	0.24757 (8)	0.0844 (8)
H3	0.3838	0.5988	0.2700	0.127*
C5	0.2807 (4)	0.7704 (7)	0.25548 (14)	0.1051 (15)
H5A	0.2179	0.7090	0.2666	0.158*
H5B	0.2553	0.8303	0.2302	0.158*
H5C	0.3109	0.8580	0.2752	0.158*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Ni1	0.0524 (2)	0.0467 (2)	0.0431 (2)	−0.00002 (16)	0.00477 (15)	0.00073 (15)
N1	0.0544 (15)	0.0607 (15)	0.0499 (13)	0.0041 (12)	0.0036 (11)	0.0030 (12)
C1	0.0465 (16)	0.0523 (16)	0.0477 (15)	0.0025 (13)	0.0045 (12)	−0.0028 (13)
S1	0.0660 (5)	0.0740 (5)	0.0582 (4)	0.0013 (4)	0.0086 (4)	0.0192 (4)
N2	0.0653 (17)	0.0552 (15)	0.0551 (14)	−0.0033 (12)	0.0074 (12)	−0.0009 (12)
C2	0.0482 (16)	0.0511 (16)	0.0471 (15)	−0.0007 (13)	0.0036 (13)	−0.0006 (13)
S2	0.0660 (5)	0.0682 (5)	0.0574 (4)	−0.0027 (4)	0.0056 (4)	0.0168 (4)
N11	0.0527 (14)	0.0484 (13)	0.0454 (12)	−0.0049 (11)	0.0066 (11)	−0.0028 (10)
C11	0.0473 (16)	0.0508 (17)	0.0609 (17)	−0.0061 (13)	0.0089 (14)	−0.0011 (13)
C12	0.0552 (18)	0.0482 (16)	0.0607 (17)	−0.0008 (14)	0.0076 (14)	−0.0016 (13)
C13	0.0521 (17)	0.0562 (17)	0.0468 (14)	−0.0021 (14)	0.0064 (13)	−0.0059 (13)
C14	0.0509 (17)	0.0540 (17)	0.0566 (16)	−0.0069 (14)	0.0129 (14)	−0.0041 (13)
C15	0.0595 (18)	0.0475 (15)	0.0508 (15)	−0.0096 (14)	0.0091 (14)	−0.0030 (12)
C16	0.0503 (17)	0.0591 (18)	0.0542 (16)	−0.0020 (14)	0.0084 (14)	0.0003 (14)
C17	0.0517 (17)	0.0541 (17)	0.0568 (17)	−0.0014 (14)	0.0114 (14)	0.0025 (13)
C18	0.0559 (19)	0.065 (2)	0.074 (2)	0.0064 (16)	0.0109 (16)	0.0085 (16)
C19	0.074 (2)	0.0584 (19)	0.087 (2)	0.0152 (17)	0.029 (2)	0.0090 (18)
C20	0.082 (2)	0.0527 (18)	0.075 (2)	0.0000 (17)	0.028 (2)	−0.0030 (16)
C21	0.072 (2)	0.0563 (18)	0.0642 (19)	−0.0028 (17)	0.0143 (16)	−0.0047 (15)
C22	0.0573 (18)	0.0527 (17)	0.0571 (16)	0.0004 (14)	0.0092 (14)	−0.0001 (13)
O11	0.0538 (13)	0.0825 (16)	0.0674 (13)	−0.0034 (11)	0.0007 (12)	−0.0082 (12)
N31	0.0513 (14)	0.0516 (13)	0.0464 (12)	0.0024 (11)	0.0056 (11)	0.0013 (10)
C31	0.0535 (17)	0.0590 (17)	0.0492 (15)	−0.0048 (14)	0.0096 (13)	−0.0017 (13)
C32	0.0594 (19)	0.0586 (17)	0.0481 (15)	−0.0037 (15)	0.0053 (14)	−0.0052 (13)
C33	0.0511 (17)	0.0450 (15)	0.0566 (16)	0.0026 (13)	0.0021 (14)	0.0010 (13)
C34	0.0506 (17)	0.0531 (17)	0.0591 (17)	0.0005 (14)	0.0084 (14)	0.0016 (14)
C35	0.0545 (18)	0.0576 (17)	0.0486 (15)	0.0014 (14)	0.0070 (14)	0.0013 (13)
C36	0.0528 (19)	0.0538 (17)	0.0594 (17)	−0.0007 (14)	−0.0019 (14)	0.0020 (14)
C37	0.0575 (18)	0.0497 (16)	0.0520 (16)	−0.0070 (14)	0.0083 (14)	0.0016 (13)
C38	0.067 (2)	0.068 (2)	0.0534 (17)	−0.0148 (17)	0.0042 (15)	0.0026 (15)
C39	0.085 (3)	0.080 (2)	0.0602 (19)	−0.029 (2)	0.0132 (18)	−0.0120 (18)
C40	0.096 (3)	0.073 (2)	0.084 (3)	−0.027 (2)	0.037 (2)	−0.025 (2)
C41	0.076 (2)	0.062 (2)	0.092 (3)	−0.0005 (18)	0.025 (2)	−0.0069 (19)
C42	0.0594 (19)	0.0527 (17)	0.0674 (19)	−0.0043 (15)	0.0101 (15)	−0.0008 (15)
O31	0.0551 (14)	0.0694 (15)	0.1020 (18)	0.0078 (12)	−0.0103 (13)	−0.0142 (13)
O1	0.0676 (14)	0.0550 (12)	0.0551 (11)	0.0074 (10)	0.0087 (10)	0.0036 (9)
C3	0.080 (3)	0.063 (2)	0.099 (3)	0.0178 (19)	0.021 (2)	0.023 (2)
O2	0.0602 (13)	0.0646 (13)	0.0567 (11)	−0.0027 (10)	0.0057 (10)	−0.0121 (10)
C4	0.069 (2)	0.111 (3)	0.076 (2)	0.004 (2)	0.0030 (19)	−0.042 (2)
O3	0.0767 (17)	0.108 (2)	0.0711 (15)	0.0280 (15)	0.0213 (13)	0.0161 (14)
C5	0.095 (3)	0.129 (4)	0.092 (3)	0.033 (3)	0.018 (3)	−0.002 (3)

Geometric parameters (Å, º)

Ni1—N2	2.009 (3)	C31—H31	0.9500
Ni1—N1	2.034 (3)	C32—C33	1.392 (4)
Ni1—N31	2.092 (2)	C32—H32	0.9500
Ni1—N11	2.104 (2)	C33—C34	1.388 (4)
Ni1—O1	2.108 (2)	C33—C36	1.501 (4)
Ni1—O2	2.154 (2)	C34—C35	1.362 (4)
N1—C1	1.158 (4)	C34—H34	0.9500
C1—S1	1.634 (3)	C35—H35	0.9500
N2—C2	1.170 (4)	C36—O31	1.220 (4)
C2—S2	1.615 (3)	C36—C37	1.478 (4)
N11—C11	1.345 (4)	C37—C42	1.387 (5)
N11—C15	1.345 (4)	C37—C38	1.394 (4)
C11—C12	1.378 (4)	C38—C39	1.373 (5)
C11—H11	0.9500	C38—H38	0.9500
C12—C13	1.378 (4)	C39—C40	1.384 (6)
C12—H12	0.9500	C39—H39	0.9500
C13—C14	1.397 (4)	C40—C41	1.382 (6)
C13—C16	1.503 (4)	C40—H40	0.9500
C14—C15	1.364 (4)	C41—C42	1.393 (5)
C14—H14	0.9500	C41—H41	0.9500
C15—H15	0.9500	C42—H42	0.9500
C16—O11	1.228 (4)	O1—C3	1.417 (4)
C16—C17	1.479 (4)	O1—H1	0.8401
C17—C22	1.383 (4)	C3—H3A	0.9800
C17—C18	1.389 (5)	C3—H3B	0.9800
C18—C19	1.386 (5)	C3—H3C	0.9800
C18—H18	0.9500	O2—C4	1.424 (4)
C19—C20	1.376 (5)	O2—H2	0.8400
C19—H19	0.9500	C4—H4A	0.9800
C20—C21	1.380 (5)	C4—H4B	0.9800
C20—H20	0.9500	C4—H4C	0.9800
C21—C22	1.384 (4)	O3—C5	1.418 (5)
C21—H21	0.9500	O3—H3	0.8402
C22—H22	0.9500	C5—H5A	0.9800
N31—C31	1.335 (4)	C5—H5B	0.9800
N31—C35	1.343 (4)	C5—H5C	0.9800
C31—C32	1.369 (4)
N2—Ni1—N1	175.96 (10)	N31—C31—C32	123.9 (3)
N2—Ni1—N31	92.09 (10)	N31—C31—H31	118.0
N1—Ni1—N31	90.85 (10)	C32—C31—H31	118.0
N2—Ni1—N11	90.95 (10)	C31—C32—C33	119.1 (3)
N1—Ni1—N11	91.66 (9)	C31—C32—H32	120.4
N31—Ni1—N11	93.10 (9)	C33—C32—H32	120.4
N2—Ni1—O1	90.70 (10)	C34—C33—C32	117.1 (3)
N1—Ni1—O1	86.56 (9)	C34—C33—C36	119.6 (3)
N31—Ni1—O1	89.25 (9)	C32—C33—C36	123.2 (3)
N11—Ni1—O1	177.08 (8)	C35—C34—C33	119.9 (3)
N2—Ni1—O2	88.77 (10)	C35—C34—H34	120.0
N1—Ni1—O2	88.15 (9)	C33—C34—H34	120.0
N31—Ni1—O2	176.81 (9)	N31—C35—C34	123.4 (3)
N11—Ni1—O2	89.96 (9)	N31—C35—H35	118.3
O1—Ni1—O2	87.67 (8)	C34—C35—H35	118.3
C1—N1—Ni1	171.3 (2)	O31—C36—C37	122.2 (3)
N1—C1—S1	179.4 (3)	O31—C36—C33	117.5 (3)
C2—N2—Ni1	172.8 (3)	C37—C36—C33	120.2 (3)
N2—C2—S2	179.2 (3)	C42—C37—C38	119.5 (3)
C11—N11—C15	117.0 (3)	C42—C37—C36	121.7 (3)
C11—N11—Ni1	121.87 (19)	C38—C37—C36	118.8 (3)
C15—N11—Ni1	120.7 (2)	C39—C38—C37	120.2 (4)
N11—C11—C12	123.3 (3)	C39—C38—H38	119.9
N11—C11—H11	118.3	C37—C38—H38	119.9
C12—C11—H11	118.3	C38—C39—C40	120.3 (4)
C13—C12—C11	119.1 (3)	C38—C39—H39	119.8
C13—C12—H12	120.5	C40—C39—H39	119.8
C11—C12—H12	120.5	C41—C40—C39	120.3 (4)
C12—C13—C14	117.9 (3)	C41—C40—H40	119.9
C12—C13—C16	123.0 (3)	C39—C40—H40	119.9
C14—C13—C16	119.0 (3)	C40—C41—C42	119.5 (4)
C15—C14—C13	119.5 (3)	C40—C41—H41	120.2
C15—C14—H14	120.2	C42—C41—H41	120.2
C13—C14—H14	120.2	C37—C42—C41	120.2 (3)
N11—C15—C14	123.0 (3)	C37—C42—H42	119.9
N11—C15—H15	118.5	C41—C42—H42	119.9
C14—C15—H15	118.5	C3—O1—Ni1	128.6 (2)
O11—C16—C17	121.9 (3)	C3—O1—H1	114.5
O11—C16—C13	118.0 (3)	Ni1—O1—H1	114.0
C17—C16—C13	120.1 (3)	O1—C3—H3A	109.5
C22—C17—C18	119.8 (3)	O1—C3—H3B	109.5
C22—C17—C16	121.5 (3)	H3A—C3—H3B	109.5
C18—C17—C16	118.6 (3)	O1—C3—H3C	109.5
C19—C18—C17	119.6 (3)	H3A—C3—H3C	109.5
C19—C18—H18	120.2	H3B—C3—H3C	109.5
C17—C18—H18	120.2	C4—O2—Ni1	125.3 (2)
C20—C19—C18	120.3 (3)	C4—O2—H2	112.4
C20—C19—H19	119.9	Ni1—O2—H2	115.5
C18—C19—H19	119.9	O2—C4—H4A	109.5
C19—C20—C21	120.3 (3)	O2—C4—H4B	109.5
C19—C20—H20	119.8	H4A—C4—H4B	109.5
C21—C20—H20	119.8	O2—C4—H4C	109.5
C20—C21—C22	119.7 (3)	H4A—C4—H4C	109.5
C20—C21—H21	120.1	H4B—C4—H4C	109.5
C22—C21—H21	120.1	C5—O3—H3	106.0
C17—C22—C21	120.2 (3)	O3—C5—H5A	109.5
C17—C22—H22	119.9	O3—C5—H5B	109.5
C21—C22—H22	119.9	H5A—C5—H5B	109.5
C31—N31—C35	116.6 (3)	O3—C5—H5C	109.5
C31—N31—Ni1	123.5 (2)	H5A—C5—H5C	109.5
C35—N31—Ni1	119.82 (19)	H5B—C5—H5C	109.5

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
C32—H32···S2^i	0.95	3.01	3.865 (3)	151
C34—H34···O11^ii	0.95	2.50	3.406 (4)	160
C35—H35···N1	0.95	2.65	3.113 (4)	111
O1—H1···O3	0.84	1.83	2.643 (3)	163
O2—H2···S1^iii	0.84	2.44	3.246 (2)	160
O3—H3···O11^iii	0.84	1.98	2.808 (3)	166

Symmetry codes: (i) −x+1, −y+1, −z; (ii) x−1, y, z; (iii) −x+3/2, y+1/2, −z+1/2.