2-Amino­quinolin-4-yl 2,4,6-triisopropyl­benzene­sulfonate

The mol­ecular packing of the title compound, C₂₄H₃₀N₂O₃S, is stabilized by a hydrogen-bonded network. Both sulfonyl O atoms are involved in inter­molecular hydrogen bonds of types N—H...O and C—H...O. An inter­molecular N—H...N hydrogen bond is also observed.

Key indicators

• Single-crystal X-ray study
• T = 299 K
• Mean [sigma](C-C) = 0.006 Å
• Disorder in main residue
• R factor = 0.057
• wR factor = 0.152
• Data-to-parameter ratio = 13.9

checkCIF/PLATON results

No syntax errors found



Alert level B
PLAT242_ALERT_2_B Check Low       Ueq as Compared to Neighbors for        C19

Alert level C
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.97
PLAT057_ALERT_3_C Correction for Absorption Required   RT(exp) ...       1.12
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       2.89 Ratio
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C22
PLAT301_ALERT_3_C Main Residue  Disorder .........................       3.00 Perc.
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          6
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      27.70 Deg.
              C20B -C19  -C20A    1.555   1.555   1.555

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

   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
   4 ALERT type 3 Indicator that the structure quality may be low
   0 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check

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Computing details

Data collection: CAD-4-PC (Nonius, 1996); cell refinement: CAD-4-PC; data reduction: REDU4 (Stoe & Cie, 1987); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: PLATON (Spek, 2003); software used to prepare material for publication: SHELXL97.

2-Aminoquinolin-4-yl 2,4,6-triisopropylbenzenesulfonate

Crystal data

C24H30N2O3S	Z = 2
Mr = 426.56	F(000) = 456
Triclinic, P1	Dx = 1.219 Mg m^−3
Hall symbol: -P 1	Cu Kα radiation, λ = 1.54180 Å
a = 9.431 (1) Å	Cell parameters from 25 reflections
b = 11.015 (2) Å	θ = 4.4–24.6°
c = 12.312 (2) Å	µ = 1.45 mm^−1
α = 77.61 (1)°	T = 299 K
β = 80.79 (1)°	Prism, yellow
γ = 69.11 (1)°	0.28 × 0.13 × 0.08 mm
V = 1162.2 (3) Å^3

Data collection

Nonius CAD-4 diffractometer	Rint = 0.027
Radiation source: fine-focus sealed tube	θmax = 66.9°, θmin = 3.7°
Graphite monochromator	h = −11→1
w/2θ scans	k = −13→12
4540 measured reflections	l = −14→14
3997 independent reflections	3 standard reflections every 120 min
2461 reflections with I > 2σ(I)	intensity decay: 2.5%

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.057	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.152	H atoms treated by a mixture of independent and constrained refinement
S = 1.02	w = 1/[σ^2(Fo^2) + (0.0729P)^2] where P = (Fo^2 + 2Fc^2)/3
3997 reflections	(Δ/σ)max = 0.012
287 parameters	Δρmax = 0.23 e Å^−3
1 restraint	Δρmin = −0.33 e Å^−3

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. 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 (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
C1	−0.0027 (4)	0.7925 (3)	0.4403 (2)	0.0460 (8)
C2	−0.0206 (4)	0.9240 (3)	0.3868 (2)	0.0458 (8)
C3	0.0965 (4)	0.9681 (4)	0.3267 (3)	0.0578 (9)
H3	0.1950	0.9085	0.3197	0.069*
C4	0.0685 (5)	1.0965 (4)	0.2785 (3)	0.0697 (11)
H4	0.1468	1.1244	0.2382	0.084*
C5	−0.0790 (5)	1.1863 (4)	0.2901 (3)	0.0718 (11)
H5	−0.0978	1.2743	0.2579	0.086*
C6	−0.1966 (4)	1.1473 (4)	0.3481 (3)	0.0628 (10)
H6	−0.2941	1.2088	0.3541	0.075*
C7	−0.1706 (4)	1.0152 (3)	0.3982 (3)	0.0467 (8)
C8	−0.2653 (4)	0.8568 (3)	0.5061 (2)	0.0487 (8)
C9	−0.1186 (4)	0.7584 (3)	0.4996 (3)	0.0519 (9)
H9	−0.1037	0.6721	0.5358	0.062*
C10	0.2551 (4)	0.6691 (3)	0.2261 (2)	0.0425 (8)
C11	0.4038 (4)	0.6759 (3)	0.2159 (2)	0.0437 (8)
C12	0.4659 (4)	0.7119 (3)	0.1090 (3)	0.0490 (8)
H12	0.5647	0.7144	0.1004	0.059*
C13	0.3887 (4)	0.7443 (3)	0.0145 (3)	0.0500 (8)
C14	0.2395 (4)	0.7478 (3)	0.0303 (3)	0.0558 (9)
H14	0.1843	0.7741	−0.0318	0.067*
C15	0.1669 (4)	0.7140 (3)	0.1338 (3)	0.0481 (8)
C16	0.5023 (4)	0.6478 (4)	0.3113 (3)	0.0598 (10)
H16	0.4388	0.6389	0.3817	0.072*
C17	0.6328 (5)	0.5173 (4)	0.3081 (4)	0.0890 (14)
H17A	0.6951	0.5226	0.2387	0.107*
H17B	0.5920	0.4475	0.3146	0.107*
H17C	0.6934	0.4998	0.3689	0.107*
C18	0.5615 (5)	0.7596 (5)	0.3085 (4)	0.0880 (14)
H18A	0.4770	0.8395	0.3141	0.106*
H18B	0.6231	0.7711	0.2397	0.106*
H18C	0.6217	0.7391	0.3701	0.106*
C19	0.4656 (4)	0.7703 (4)	−0.1008 (3)	0.0643 (10)
H15	0.3942	0.7887	−0.1567	0.077*
C20A	0.6053 (19)	0.6531 (15)	−0.1218 (14)	0.104 (5)	0.65
H20A	0.5759	0.5765	−0.1144	0.125*	0.65
H20B	0.6764	0.6375	−0.0685	0.125*	0.65
H20C	0.6520	0.6709	−0.1959	0.125*	0.65
C20B	0.545 (4)	0.647 (2)	−0.148 (3)	0.122 (13)	0.35
H20D	0.4734	0.6047	−0.1507	0.147*	0.35
H20E	0.6232	0.5890	−0.1010	0.147*	0.35
H20F	0.5909	0.6682	−0.2216	0.147*	0.35
C21	0.5289 (6)	0.8799 (5)	−0.1172 (4)	0.1096 (18)
H21A	0.6056	0.8577	−0.0668	0.131*
H21B	0.4486	0.9593	−0.1028	0.131*
H21C	0.5733	0.8932	−0.1927	0.131*
C22	−0.0017 (4)	0.7308 (4)	0.1370 (3)	0.0658 (10)
H22	−0.0418	0.7183	0.2155	0.079*
C23	−0.0209 (6)	0.6269 (6)	0.0841 (5)	0.1105 (18)
H23A	0.0330	0.5410	0.1228	0.133*
H23B	0.0193	0.6358	0.0072	0.133*
H23C	−0.1272	0.6378	0.0886	0.133*
C24	−0.0917 (5)	0.8694 (5)	0.0829 (5)	0.1127 (19)
H24A	−0.0526	0.8855	0.0062	0.135*
H24B	−0.0821	0.9325	0.1218	0.135*
H24C	−0.1971	0.8778	0.0865	0.135*
N1	−0.2910 (3)	0.9808 (3)	0.4562 (2)	0.0514 (7)
N2	−0.3833 (4)	0.8242 (3)	0.5675 (3)	0.0612 (9)
H21N	−0.369 (4)	0.743 (4)	0.587 (3)	0.073*
H22N	−0.471 (5)	0.882 (4)	0.561 (3)	0.073*
O1	0.1448 (2)	0.6977 (2)	0.43644 (17)	0.0528 (6)
O2	0.0565 (3)	0.5618 (2)	0.3458 (2)	0.0663 (7)
O3	0.3139 (3)	0.4865 (2)	0.4031 (2)	0.0685 (8)
S1	0.18909 (11)	0.59108 (8)	0.35524 (7)	0.0531 (3)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
C1	0.0408 (19)	0.0531 (18)	0.0394 (16)	−0.0086 (15)	−0.0004 (14)	−0.0124 (14)
C2	0.0434 (19)	0.0557 (19)	0.0375 (16)	−0.0142 (15)	0.0008 (14)	−0.0139 (14)
C3	0.048 (2)	0.062 (2)	0.065 (2)	−0.0209 (17)	0.0093 (17)	−0.0205 (17)
C4	0.068 (3)	0.067 (2)	0.079 (3)	−0.034 (2)	0.012 (2)	−0.015 (2)
C5	0.070 (3)	0.058 (2)	0.084 (3)	−0.027 (2)	−0.002 (2)	0.002 (2)
C6	0.055 (2)	0.056 (2)	0.072 (2)	−0.0147 (18)	−0.0065 (19)	−0.0053 (18)
C7	0.043 (2)	0.0547 (19)	0.0440 (17)	−0.0176 (16)	−0.0018 (15)	−0.0116 (14)
C8	0.042 (2)	0.060 (2)	0.0404 (17)	−0.0143 (16)	0.0006 (14)	−0.0094 (15)
C9	0.051 (2)	0.0529 (19)	0.0425 (17)	−0.0120 (16)	0.0060 (15)	−0.0049 (14)
C10	0.0393 (19)	0.0406 (16)	0.0427 (16)	−0.0116 (14)	0.0036 (14)	−0.0053 (13)
C11	0.0419 (19)	0.0472 (18)	0.0407 (16)	−0.0146 (15)	−0.0030 (14)	−0.0055 (14)
C12	0.0374 (19)	0.059 (2)	0.0519 (19)	−0.0218 (16)	−0.0004 (15)	−0.0061 (15)
C13	0.046 (2)	0.064 (2)	0.0403 (17)	−0.0233 (17)	−0.0009 (15)	−0.0034 (15)
C14	0.051 (2)	0.068 (2)	0.0491 (19)	−0.0221 (18)	−0.0129 (16)	0.0008 (16)
C15	0.0371 (19)	0.0505 (18)	0.056 (2)	−0.0149 (15)	−0.0038 (15)	−0.0078 (15)
C16	0.052 (2)	0.077 (2)	0.050 (2)	−0.022 (2)	−0.0083 (17)	−0.0068 (17)
C17	0.061 (3)	0.103 (3)	0.080 (3)	−0.003 (2)	−0.020 (2)	0.001 (2)
C18	0.087 (3)	0.124 (4)	0.072 (3)	−0.050 (3)	−0.017 (2)	−0.025 (3)
C19	0.060 (3)	0.087 (3)	0.046 (2)	−0.034 (2)	−0.0014 (17)	0.0018 (18)
C20A	0.164 (12)	0.095 (7)	0.045 (7)	−0.033 (8)	0.021 (6)	−0.031 (4)
C20B	0.24 (4)	0.072 (10)	0.051 (15)	−0.050 (16)	0.029 (16)	−0.035 (9)
C21	0.131 (5)	0.102 (4)	0.089 (3)	−0.057 (3)	0.042 (3)	−0.008 (3)
C22	0.042 (2)	0.079 (3)	0.075 (3)	−0.0243 (19)	−0.0066 (18)	−0.003 (2)
C23	0.075 (3)	0.155 (5)	0.133 (5)	−0.070 (4)	−0.002 (3)	−0.042 (4)
C24	0.050 (3)	0.116 (4)	0.141 (5)	−0.012 (3)	−0.021 (3)	0.022 (3)
N1	0.0391 (16)	0.0611 (17)	0.0502 (16)	−0.0148 (13)	−0.0007 (13)	−0.0074 (13)
N2	0.0460 (19)	0.0629 (19)	0.0633 (19)	−0.0161 (16)	0.0112 (16)	−0.0025 (16)
O1	0.0415 (13)	0.0592 (13)	0.0490 (12)	−0.0070 (11)	0.0021 (10)	−0.0130 (10)
O2	0.0711 (18)	0.0702 (16)	0.0677 (16)	−0.0434 (14)	0.0121 (13)	−0.0117 (12)
O3	0.0678 (17)	0.0475 (13)	0.0646 (15)	−0.0032 (12)	0.0071 (13)	0.0062 (11)
S1	0.0552 (6)	0.0464 (4)	0.0501 (5)	−0.0159 (4)	0.0110 (4)	−0.0058 (3)

Geometric parameters (Å, º)

C1—C9	1.338 (4)	C17—H17A	0.9600
C1—O1	1.412 (3)	C17—H17B	0.9600
C1—C2	1.418 (4)	C17—H17C	0.9600
C2—C3	1.404 (4)	C18—H18A	0.9600
C2—C7	1.419 (4)	C18—H18B	0.9600
C3—C4	1.358 (5)	C18—H18C	0.9600
C3—H3	0.9300	C19—C20B	1.486 (14)
C4—C5	1.396 (5)	C19—C21	1.492 (6)
C4—H4	0.9300	C19—C20A	1.513 (11)
C5—C6	1.370 (5)	C19—H15	0.9800
C5—H5	0.9300	C20A—H20A	0.9600
C6—C7	1.403 (4)	C20A—H20B	0.9600
C6—H6	0.9300	C20A—H20C	0.9600
C7—N1	1.370 (4)	C20B—H20D	0.9600
C8—N1	1.324 (4)	C20B—H20E	0.9600
C8—N2	1.355 (4)	C20B—H20F	0.9600
C8—C9	1.424 (4)	C21—H21A	0.9600
C9—H9	0.9300	C21—H21B	0.9600
C10—C15	1.413 (4)	C21—H21C	0.9600
C10—C11	1.415 (4)	C22—C23	1.506 (6)
C10—S1	1.770 (3)	C22—C24	1.522 (5)
C11—C12	1.389 (4)	C22—H22	0.9800
C11—C16	1.525 (5)	C23—H23A	0.9600
C12—C13	1.386 (4)	C23—H23B	0.9600
C12—H12	0.9300	C23—H23C	0.9600
C13—C14	1.378 (5)	C24—H24A	0.9600
C13—C19	1.505 (4)	C24—H24B	0.9600
C14—C15	1.390 (4)	C24—H24C	0.9600
C14—H14	0.9300	N2—H21N	0.84 (4)
C15—C22	1.529 (5)	N2—H22N	0.85 (4)
C16—C18	1.515 (5)	O1—S1	1.605 (2)
C16—C17	1.526 (5)	O2—S1	1.425 (3)
C16—H16	0.9800	O3—S1	1.423 (2)
C9—C1—O1	119.6 (3)	C16—C18—H18C	109.5
C9—C1—C2	122.1 (3)	H18A—C18—H18C	109.5
O1—C1—C2	118.2 (3)	H18B—C18—H18C	109.5
C3—C2—C7	119.4 (3)	C20B—C19—C21	123.0 (18)
C3—C2—C1	125.3 (3)	C20B—C19—C13	112.1 (16)
C7—C2—C1	115.3 (3)	C21—C19—C13	113.6 (3)
C4—C3—C2	121.1 (3)	C20B—C19—C20A	27.7 (16)
C4—C3—H3	119.4	C21—C19—C20A	103.0 (9)
C2—C3—H3	119.4	C13—C19—C20A	110.6 (8)
C3—C4—C5	119.4 (4)	C20B—C19—H15	84.0
C3—C4—H4	120.3	C21—C19—H15	109.8
C5—C4—H4	120.3	C13—C19—H15	109.8
C6—C5—C4	121.4 (4)	C20A—C19—H15	109.8
C6—C5—H5	119.3	C19—C20A—H20A	109.5
C4—C5—H5	119.3	C19—C20A—H20B	109.5
C5—C6—C7	120.3 (3)	H20A—C20A—H20B	109.5
C5—C6—H6	119.9	C19—C20A—H20C	109.5
C7—C6—H6	119.9	H20A—C20A—H20C	109.5
N1—C7—C6	118.4 (3)	H20B—C20A—H20C	109.5
N1—C7—C2	123.2 (3)	C19—C20B—H20D	109.5
C6—C7—C2	118.4 (3)	C19—C20B—H20E	109.5
N1—C8—N2	118.1 (3)	H20D—C20B—H20E	109.5
N1—C8—C9	122.5 (3)	C19—C20B—H20F	109.5
N2—C8—C9	119.4 (3)	H20D—C20B—H20F	109.5
C1—C9—C8	118.7 (3)	H20E—C20B—H20F	109.5
C1—C9—H9	120.7	C19—C21—H21A	109.5
C8—C9—H9	120.7	C19—C21—H21B	109.5
C15—C10—C11	121.1 (3)	H21A—C21—H21B	109.5
C15—C10—S1	121.0 (2)	C19—C21—H21C	109.5
C11—C10—S1	117.7 (2)	H21A—C21—H21C	109.5
C12—C11—C10	117.0 (3)	H21B—C21—H21C	109.5
C12—C11—C16	116.8 (3)	C23—C22—C24	111.9 (4)
C10—C11—C16	126.2 (3)	C23—C22—C15	110.8 (3)
C13—C12—C11	123.5 (3)	C24—C22—C15	111.0 (3)
C13—C12—H12	118.2	C23—C22—H22	107.7
C11—C12—H12	118.2	C24—C22—H22	107.7
C14—C13—C12	117.0 (3)	C15—C22—H22	107.7
C14—C13—C19	121.3 (3)	C22—C23—H23A	109.5
C12—C13—C19	121.6 (3)	C22—C23—H23B	109.5
C13—C14—C15	123.7 (3)	H23A—C23—H23B	109.5
C13—C14—H14	118.2	C22—C23—H23C	109.5
C15—C14—H14	118.2	H23A—C23—H23C	109.5
C14—C15—C10	117.0 (3)	H23B—C23—H23C	109.5
C14—C15—C22	116.7 (3)	C22—C24—H24A	109.5
C10—C15—C22	126.3 (3)	C22—C24—H24B	109.5
C18—C16—C11	111.8 (3)	H24A—C24—H24B	109.5
C18—C16—C17	111.3 (3)	C22—C24—H24C	109.5
C11—C16—C17	110.0 (3)	H24A—C24—H24C	109.5
C18—C16—H16	107.9	H24B—C24—H24C	109.5
C11—C16—H16	107.9	C8—N1—C7	118.3 (3)
C17—C16—H16	107.9	C8—N2—H21N	116 (3)
C16—C17—H17A	109.5	C8—N2—H22N	116 (3)
C16—C17—H17B	109.5	H21N—N2—H22N	123 (4)
H17A—C17—H17B	109.5	C1—O1—S1	119.8 (2)
C16—C17—H17C	109.5	O3—S1—O2	117.72 (16)
H17A—C17—H17C	109.5	O3—S1—O1	103.69 (14)
H17B—C17—H17C	109.5	O2—S1—O1	108.86 (14)
C16—C18—H18A	109.5	O3—S1—C10	109.19 (15)
C16—C18—H18B	109.5	O2—S1—C10	111.67 (16)
H18A—C18—H18B	109.5	O1—S1—C10	104.61 (13)
C9—C1—C2—C3	177.6 (3)	S1—C10—C15—C14	−166.5 (2)
O1—C1—C2—C3	1.9 (5)	C11—C10—C15—C22	−170.6 (3)
C9—C1—C2—C7	−1.6 (5)	S1—C10—C15—C22	14.3 (5)
O1—C1—C2—C7	−177.3 (3)	C12—C11—C16—C18	51.9 (4)
C7—C2—C3—C4	−0.5 (5)	C10—C11—C16—C18	−127.9 (4)
C1—C2—C3—C4	−179.7 (3)	C12—C11—C16—C17	−72.2 (4)
C2—C3—C4—C5	0.7 (6)	C10—C11—C16—C17	108.0 (4)
C3—C4—C5—C6	−0.8 (6)	C14—C13—C19—C20B	−91.3 (14)
C4—C5—C6—C7	0.6 (6)	C12—C13—C19—C20B	86.6 (14)
C5—C6—C7—N1	179.4 (3)	C14—C13—C19—C21	123.6 (4)
C5—C6—C7—C2	−0.3 (5)	C12—C13—C19—C21	−58.4 (5)
C3—C2—C7—N1	−179.4 (3)	C14—C13—C19—C20A	−121.1 (8)
C1—C2—C7—N1	−0.1 (5)	C12—C13—C19—C20A	56.8 (8)
C3—C2—C7—C6	0.3 (5)	C14—C15—C22—C23	72.1 (4)
C1—C2—C7—C6	179.6 (3)	C10—C15—C22—C23	−108.7 (4)
O1—C1—C9—C8	177.5 (3)	C14—C15—C22—C24	−52.8 (5)
C2—C1—C9—C8	1.9 (5)	C10—C15—C22—C24	126.3 (4)
N1—C8—C9—C1	−0.3 (5)	N2—C8—N1—C7	177.2 (3)
N2—C8—C9—C1	−178.8 (3)	C9—C8—N1—C7	−1.4 (5)
C15—C10—C11—C12	−8.2 (4)	C6—C7—N1—C8	−178.1 (3)
S1—C10—C11—C12	167.0 (2)	C2—C7—N1—C8	1.6 (5)
C15—C10—C11—C16	171.6 (3)	C9—C1—O1—S1	79.1 (3)
S1—C10—C11—C16	−13.2 (4)	C2—C1—O1—S1	−105.1 (3)
C10—C11—C12—C13	1.9 (5)	C1—O1—S1—O3	−157.9 (2)
C16—C11—C12—C13	−178.0 (3)	C1—O1—S1—O2	−31.8 (3)
C11—C12—C13—C14	3.9 (5)	C1—O1—S1—C10	87.7 (2)
C11—C12—C13—C19	−174.1 (3)	C15—C10—S1—O3	141.8 (3)
C12—C13—C14—C15	−3.5 (5)	C11—C10—S1—O3	−33.5 (3)
C19—C13—C14—C15	174.5 (3)	C15—C10—S1—O2	9.8 (3)
C13—C14—C15—C10	−2.5 (5)	C11—C10—S1—O2	−165.4 (2)
C13—C14—C15—C22	176.7 (3)	C15—C10—S1—O1	−107.8 (3)
C11—C10—C15—C14	8.6 (5)	C11—C10—S1—O1	77.0 (3)

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
N2—H21N···O3^i	0.84 (4)	2.37 (4)	3.197 (4)	167 (4)
N2—H22N···N1^ii	0.85 (4)	2.22 (4)	3.073 (4)	175 (4)
C9—H9···O2^i	0.93	2.60	3.522 (4)	174

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