The title compound, [Sb(C
5H
10NO
2S
2)
3], has been redetermined at 93 K, allowing a detailed analysis of the crystal packing, which is dominated by O—H
O hydrogen bonding. Each terminal hydroxyl group participates in a 12-membered [
O—H]
6 ring, leading to a three-dimensional array.
Supporting information
CCDC reference: 618291
Key indicators
- Single-crystal X-ray study
- T = 93 K
- Mean (C-C) = 0.002 Å
- R factor = 0.020
- wR factor = 0.051
- Data-to-parameter ratio = 19.1
checkCIF/PLATON results
No syntax errors found
Alert level B
ABSTM02_ALERT_3_B The ratio of expected to reported Tmax/Tmin(RR') is < 0.75
Tmin and Tmax reported: 0.736 1.000
Tmin(prime) and Tmax expected: 0.715 0.722
RR(prime) = 0.743
Please check that your absorption correction is appropriate.
PLAT061_ALERT_3_B Tmax/Tmin Range Test RR' too Large ............. 0.73
Alert level C
PLAT062_ALERT_4_C Rescale T(min) & T(max) by ..................... 0.72
PLAT230_ALERT_2_C Hirshfeld Test Diff for S4 - C6 .. 5.64 su
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Sb - S2 .. 5.01 su
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Sb - S4 .. 7.61 su
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Sb - S5 .. 5.92 su
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Sb - S6 .. 7.04 su
Alert level G
ABSTM02_ALERT_3_G When printed, the submitted absorption T values will be
replaced by the scaled T values. Since the ratio of scaled T's
is identical to the ratio of reported T values, the scaling
does not imply a change to the absorption corrections used in
the study.
Ratio of Tmax expected/reported 0.722
Tmax scaled 0.722 Tmin scaled 0.531
0 ALERT level A = In general: serious problem
2 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
5 ALERT type 2 Indicator that the structure model may be wrong or deficient
3 ALERT type 3 Indicator that the structure quality may be low
1 ALERT type 4 Improvement, methodology, query or suggestion
Data collection: CrystalClear (Rigaku/MSC, 2005); cell refinement: CrystalClear; data reduction: CrystalClear; program(s) used to solve structure: SIR92 (Altomare et al., 1994); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPII (Johnson, 1976) and DIAMOND (Crystal Impact, 2006); software used to prepare material for publication: SHELXL97.
tris[
N,
N'-bis(2-hydroxyethyl)dithiocarbamato-
κ2S,
S']antimony(III)
top
Crystal data top
[Sb(C5H10NO2S2)3] | Z = 2 |
Mr = 662.53 | F(000) = 672 |
Triclinic, P1 | Dx = 1.748 Mg m−3 |
Hall symbol: -P 1 | Mo Kα radiation, λ = 0.71070 Å |
a = 9.942 (2) Å | Cell parameters from 5129 reflections |
b = 11.011 (2) Å | θ = 2.9–27.5° |
c = 12.458 (3) Å | µ = 1.63 mm−1 |
α = 104.422 (4)° | T = 93 K |
β = 105.294 (4)° | Block, yellow |
γ = 94.445 (3)° | 0.20 × 0.20 × 0.20 mm |
V = 1258.9 (5) Å3 | |
Data collection top
AFC12K/SATURN724 diffractometer | 5694 independent reflections |
Radiation source: fine-focus sealed tube | 5555 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.033 |
ω scans | θmax = 27.5°, θmin = 2.9° |
Absorption correction: multi-scan (ABSCOR; Higashi, 1995) | h = −12→12 |
Tmin = 0.736, Tmax = 1.000 | k = −14→14 |
31926 measured reflections | l = −16→16 |
Refinement top
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.020 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.051 | H-atom parameters constrained |
S = 1.08 | w = 1/[σ2(Fo2) + (0.0275P)2 + 0.8849P] where P = (Fo2 + 2Fc2)/3 |
5694 reflections | (Δ/σ)max = 0.002 |
298 parameters | Δρmax = 0.69 e Å−3 |
6 restraints | Δρmin = −0.52 e Å−3 |
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 | x | y | z | Uiso*/Ueq | |
Sb | 0.830515 (10) | 0.765906 (9) | 0.273618 (8) | 0.00948 (4) | |
S1 | 0.59487 (4) | 0.66348 (4) | 0.14344 (3) | 0.01142 (8) | |
S2 | 0.76058 (4) | 0.84048 (4) | 0.06278 (3) | 0.01257 (8) | |
S3 | 0.87423 (4) | 0.55876 (4) | 0.33946 (3) | 0.01136 (8) | |
S4 | 0.95162 (4) | 0.59949 (4) | 0.13660 (3) | 0.01173 (8) | |
S5 | 0.74058 (4) | 0.80162 (4) | 0.46156 (3) | 0.01324 (8) | |
S6 | 0.70058 (4) | 0.98623 (4) | 0.32316 (3) | 0.01379 (8) | |
O1 | 0.24787 (15) | 0.87381 (13) | 0.02447 (13) | 0.0235 (3) | |
H1O | 0.1945 | 0.8528 | −0.0439 | 0.035* | |
O2 | 0.42873 (13) | 0.66940 (12) | −0.28984 (11) | 0.0177 (2) | |
H2O | 0.4768 | 0.6100 | −0.2960 | 0.027* | |
O3 | 0.93503 (16) | 0.16688 (13) | 0.18556 (12) | 0.0268 (3) | |
H3O | 1.0069 | 0.1308 | 0.1945 | 0.040* | |
O4 | 1.36862 (13) | 0.48123 (13) | 0.30191 (11) | 0.0212 (3) | |
H4O | 1.3507 | 0.5279 | 0.3593 | 0.032* | |
O5 | 0.71861 (14) | 1.36836 (11) | 0.52515 (11) | 0.0184 (2) | |
H5O | 0.6808 | 1.3533 | 0.4535 | 0.028* | |
O6 | 0.85921 (15) | 0.97901 (14) | 0.81914 (11) | 0.0250 (3) | |
H6O | 0.8297 | 1.0253 | 0.8699 | 0.037* | |
N1 | 0.48463 (14) | 0.75673 (13) | −0.03231 (12) | 0.0108 (3) | |
N2 | 1.05289 (14) | 0.43149 (13) | 0.24647 (11) | 0.0108 (3) | |
N3 | 0.67863 (14) | 1.03285 (13) | 0.53819 (12) | 0.0119 (3) | |
C1 | 0.60316 (17) | 0.75630 (14) | 0.04770 (13) | 0.0106 (3) | |
C2 | 0.34908 (16) | 0.68338 (15) | −0.04245 (14) | 0.0123 (3) | |
H2A | 0.3662 | 0.6011 | −0.0269 | 0.015* | |
H2B | 0.2867 | 0.6654 | −0.1228 | 0.015* | |
C3 | 0.27476 (17) | 0.75325 (16) | 0.04130 (15) | 0.0146 (3) | |
H3A | 0.1842 | 0.7006 | 0.0304 | 0.017* | |
H3B | 0.3340 | 0.7657 | 0.1219 | 0.017* | |
C4 | 0.48095 (17) | 0.83935 (15) | −0.10991 (14) | 0.0126 (3) | |
H4A | 0.5448 | 0.9201 | −0.0659 | 0.015* | |
H4B | 0.3841 | 0.8596 | −0.1341 | 0.015* | |
C5 | 0.52370 (17) | 0.78141 (16) | −0.21747 (14) | 0.0139 (3) | |
H5A | 0.5254 | 0.8443 | −0.2619 | 0.017* | |
H5B | 0.6201 | 0.7602 | −0.1941 | 0.017* | |
C6 | 0.96942 (16) | 0.51994 (14) | 0.24070 (13) | 0.0095 (3) | |
C7 | 1.06683 (17) | 0.36063 (15) | 0.33394 (14) | 0.0126 (3) | |
H7A | 1.0661 | 0.4187 | 0.4085 | 0.015* | |
H7B | 1.1586 | 0.3288 | 0.3461 | 0.015* | |
C8 | 0.94850 (18) | 0.24930 (15) | 0.29764 (15) | 0.0154 (3) | |
H8A | 0.9669 | 0.2003 | 0.3553 | 0.019* | |
H8B | 0.8584 | 0.2820 | 0.2971 | 0.019* | |
C9 | 1.13393 (17) | 0.39747 (15) | 0.16248 (14) | 0.0127 (3) | |
H9A | 1.0758 | 0.3994 | 0.0852 | 0.015* | |
H9B | 1.1539 | 0.3097 | 0.1566 | 0.015* | |
C10 | 1.27250 (18) | 0.48633 (17) | 0.19609 (15) | 0.0168 (3) | |
H10A | 1.3174 | 0.4639 | 0.1332 | 0.020* | |
H10B | 1.2526 | 0.5743 | 0.2039 | 0.020* | |
C11 | 0.70456 (16) | 0.94978 (15) | 0.44911 (14) | 0.0117 (3) | |
C12 | 0.63933 (17) | 1.15647 (15) | 0.52768 (15) | 0.0133 (3) | |
H12A | 0.5867 | 1.1875 | 0.5837 | 0.016* | |
H12B | 0.5755 | 1.1450 | 0.4488 | 0.016* | |
C13 | 0.76586 (17) | 1.25637 (15) | 0.54952 (15) | 0.0140 (3) | |
H13A | 0.8243 | 1.2768 | 0.6313 | 0.017* | |
H13B | 0.8248 | 1.2229 | 0.4994 | 0.017* | |
C14 | 0.69259 (17) | 1.00405 (15) | 0.64920 (14) | 0.0130 (3) | |
H14A | 0.6621 | 0.9121 | 0.6342 | 0.016* | |
H14B | 0.6294 | 1.0505 | 0.6882 | 0.016* | |
C15 | 0.84328 (18) | 1.04030 (16) | 0.72932 (14) | 0.0155 (3) | |
H15A | 0.9101 | 1.0145 | 0.6845 | 0.019* | |
H15B | 0.8649 | 1.1335 | 0.7636 | 0.019* | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Sb | 0.00933 (6) | 0.01033 (6) | 0.00878 (6) | 0.00200 (4) | 0.00283 (4) | 0.00234 (4) |
S1 | 0.01067 (17) | 0.01246 (17) | 0.01143 (18) | 0.00069 (14) | 0.00200 (14) | 0.00554 (15) |
S2 | 0.01160 (17) | 0.01479 (18) | 0.01213 (18) | 0.00054 (14) | 0.00342 (15) | 0.00574 (15) |
S3 | 0.01380 (18) | 0.01276 (17) | 0.01062 (18) | 0.00473 (14) | 0.00667 (15) | 0.00469 (15) |
S4 | 0.01468 (18) | 0.01407 (18) | 0.00927 (18) | 0.00530 (14) | 0.00524 (15) | 0.00551 (15) |
S5 | 0.01885 (19) | 0.01189 (18) | 0.01212 (19) | 0.00588 (15) | 0.00749 (16) | 0.00478 (15) |
S6 | 0.0205 (2) | 0.01243 (18) | 0.01046 (18) | 0.00600 (15) | 0.00609 (16) | 0.00421 (15) |
O1 | 0.0236 (7) | 0.0232 (7) | 0.0321 (8) | 0.0123 (6) | 0.0132 (6) | 0.0145 (6) |
O2 | 0.0166 (6) | 0.0190 (6) | 0.0137 (6) | 0.0023 (5) | 0.0033 (5) | −0.0008 (5) |
O3 | 0.0382 (8) | 0.0161 (6) | 0.0216 (7) | −0.0003 (6) | 0.0088 (6) | −0.0014 (5) |
O4 | 0.0158 (6) | 0.0250 (7) | 0.0185 (6) | 0.0059 (5) | 0.0017 (5) | 0.0014 (5) |
O5 | 0.0236 (6) | 0.0132 (6) | 0.0159 (6) | 0.0035 (5) | 0.0014 (5) | 0.0043 (5) |
O6 | 0.0267 (7) | 0.0368 (8) | 0.0148 (6) | 0.0071 (6) | 0.0062 (6) | 0.0125 (6) |
N1 | 0.0112 (6) | 0.0117 (6) | 0.0102 (6) | 0.0022 (5) | 0.0031 (5) | 0.0040 (5) |
N2 | 0.0126 (6) | 0.0125 (6) | 0.0087 (6) | 0.0029 (5) | 0.0047 (5) | 0.0033 (5) |
N3 | 0.0136 (6) | 0.0122 (6) | 0.0104 (6) | 0.0029 (5) | 0.0048 (5) | 0.0025 (5) |
C1 | 0.0144 (7) | 0.0087 (7) | 0.0094 (7) | 0.0035 (6) | 0.0050 (6) | 0.0018 (6) |
C2 | 0.0103 (7) | 0.0132 (7) | 0.0112 (7) | 0.0002 (6) | 0.0008 (6) | 0.0021 (6) |
C3 | 0.0118 (7) | 0.0173 (8) | 0.0162 (8) | 0.0036 (6) | 0.0047 (6) | 0.0067 (7) |
C4 | 0.0157 (7) | 0.0129 (7) | 0.0109 (7) | 0.0050 (6) | 0.0038 (6) | 0.0057 (6) |
C5 | 0.0139 (7) | 0.0164 (8) | 0.0121 (8) | 0.0031 (6) | 0.0044 (6) | 0.0045 (6) |
C6 | 0.0084 (7) | 0.0110 (7) | 0.0066 (7) | −0.0009 (6) | 0.0015 (6) | −0.0004 (6) |
C7 | 0.0149 (7) | 0.0131 (7) | 0.0115 (7) | 0.0051 (6) | 0.0037 (6) | 0.0057 (6) |
C8 | 0.0194 (8) | 0.0137 (7) | 0.0138 (8) | 0.0030 (6) | 0.0049 (7) | 0.0047 (6) |
C9 | 0.0140 (7) | 0.0161 (7) | 0.0107 (7) | 0.0066 (6) | 0.0070 (6) | 0.0033 (6) |
C10 | 0.0153 (8) | 0.0205 (8) | 0.0177 (8) | 0.0052 (7) | 0.0077 (7) | 0.0072 (7) |
C11 | 0.0104 (7) | 0.0116 (7) | 0.0133 (8) | 0.0026 (6) | 0.0034 (6) | 0.0035 (6) |
C12 | 0.0132 (7) | 0.0123 (7) | 0.0147 (8) | 0.0044 (6) | 0.0050 (6) | 0.0026 (6) |
C13 | 0.0141 (7) | 0.0112 (7) | 0.0152 (8) | 0.0019 (6) | 0.0030 (6) | 0.0023 (6) |
C14 | 0.0139 (7) | 0.0159 (7) | 0.0101 (7) | 0.0017 (6) | 0.0060 (6) | 0.0029 (6) |
C15 | 0.0150 (8) | 0.0193 (8) | 0.0126 (8) | 0.0022 (6) | 0.0044 (6) | 0.0046 (7) |
Geometric parameters (Å, º) top
Sb—S1 | 2.4628 (6) | N3—C14 | 1.468 (2) |
Sb—S2 | 2.8733 (7) | C2—C3 | 1.524 (2) |
Sb—S3 | 2.6384 (6) | C2—H2A | 0.9900 |
Sb—S4 | 2.7548 (5) | C2—H2B | 0.9900 |
Sb—S5 | 2.6714 (6) | C3—H3A | 0.9900 |
Sb—S6 | 2.8451 (6) | C3—H3B | 0.9900 |
S1—C1 | 1.7664 (16) | C4—C5 | 1.517 (2) |
S2—C1 | 1.6962 (16) | C4—H4A | 0.9900 |
S3—C6 | 1.7340 (15) | C4—H4B | 0.9900 |
S4—C6 | 1.7173 (16) | C5—H5A | 0.9900 |
S5—C11 | 1.7322 (16) | C5—H5B | 0.9900 |
S6—C11 | 1.7053 (17) | C7—C8 | 1.520 (2) |
O1—C3 | 1.429 (2) | C7—H7A | 0.9900 |
O1—H1O | 0.84 | C7—H7B | 0.9900 |
O2—C5 | 1.429 (2) | C8—H8A | 0.9900 |
O2—H2O | 0.84 | C8—H8B | 0.9900 |
O3—C8 | 1.429 (2) | C9—C10 | 1.521 (2) |
O3—H3O | 0.84 | C9—H9A | 0.9900 |
O4—C10 | 1.427 (2) | C9—H9B | 0.9900 |
O4—H4O | 0.84 | C10—H10A | 0.9900 |
O5—C13 | 1.4262 (19) | C10—H10B | 0.9900 |
O5—H5O | 0.84 | C12—C13 | 1.524 (2) |
O6—C15 | 1.426 (2) | C12—H12A | 0.9900 |
O6—H6O | 0.84 | C12—H12B | 0.9900 |
N1—C1 | 1.329 (2) | C13—H13A | 0.9900 |
N1—C2 | 1.475 (2) | C13—H13B | 0.9900 |
N1—C4 | 1.4792 (19) | C14—C15 | 1.523 (2) |
N2—C6 | 1.331 (2) | C14—H14A | 0.9900 |
N2—C9 | 1.4768 (19) | C14—H14B | 0.9900 |
N2—C7 | 1.4751 (19) | C15—H15A | 0.9900 |
N3—C11 | 1.348 (2) | C15—H15B | 0.9900 |
N3—C12 | 1.472 (2) | | |
| | | |
S1—Sb—S2 | 67.359 (15) | C4—C5—H5A | 109.3 |
S1—Sb—S3 | 91.326 (16) | O2—C5—H5B | 109.3 |
S1—Sb—S4 | 89.770 (19) | C4—C5—H5B | 109.3 |
S1—Sb—S5 | 92.367 (19) | H5A—C5—H5B | 107.9 |
S1—Sb—S6 | 85.095 (18) | N2—C6—S4 | 121.84 (11) |
S2—Sb—S3 | 138.619 (12) | N2—C6—S3 | 120.54 (12) |
S2—Sb—S4 | 78.059 (17) | S4—C6—S3 | 117.61 (9) |
S2—Sb—S5 | 136.185 (15) | N2—C7—C8 | 112.06 (13) |
S2—Sb—S6 | 74.674 (15) | N2—C7—H7A | 109.2 |
S3—Sb—S4 | 66.339 (17) | C8—C7—H7A | 109.2 |
S3—Sb—S5 | 76.559 (14) | N2—C7—H7B | 109.2 |
S3—Sb—S6 | 141.007 (14) | C8—C7—H7B | 109.2 |
S4—Sb—S5 | 142.877 (13) | H7A—C7—H7B | 107.9 |
S4—Sb—S6 | 152.124 (12) | O3—C8—C7 | 112.41 (14) |
S5—Sb—S6 | 64.852 (12) | O3—C8—H8A | 109.1 |
Sb—S1—C1 | 92.07 (6) | C7—C8—H8A | 109.1 |
Sb—S2—C1 | 80.36 (5) | O3—C8—H8B | 109.1 |
Sb—S3—C6 | 88.54 (5) | C7—C8—H8B | 109.1 |
Sb—S4—C6 | 85.13 (5) | H8A—C8—H8B | 107.9 |
Sb—S5—C11 | 89.64 (5) | N2—C9—C10 | 112.77 (13) |
Sb—S6—C11 | 84.54 (5) | N2—C9—H9A | 109.0 |
C3—O1—H1O | 101.7 | C10—C9—H9A | 109.0 |
C5—O2—H2O | 106.8 | N2—C9—H9B | 109.0 |
C8—O3—H3O | 105.0 | C10—C9—H9B | 109.0 |
C10—O4—H4O | 110.9 | H9A—C9—H9B | 107.8 |
C13—O5—H5O | 109.2 | O4—C10—C9 | 112.98 (14) |
C15—O6—H6O | 105.5 | O4—C10—H10A | 109.0 |
C1—N1—C2 | 122.16 (13) | C9—C10—H10A | 109.0 |
C1—N1—C4 | 120.95 (13) | O4—C10—H10B | 109.0 |
C2—N1—C4 | 116.73 (13) | C9—C10—H10B | 109.0 |
C6—N2—C9 | 120.92 (13) | H10A—C10—H10B | 107.8 |
C6—N2—C7 | 122.37 (13) | N3—C11—S6 | 121.52 (12) |
C9—N2—C7 | 116.69 (12) | N3—C11—S5 | 119.48 (12) |
C11—N3—C12 | 120.75 (13) | S6—C11—S5 | 118.99 (9) |
C11—N3—C14 | 120.98 (13) | N3—C12—C13 | 113.26 (13) |
C12—N3—C14 | 118.25 (13) | N3—C12—H12A | 108.9 |
N1—C1—S2 | 123.48 (12) | C13—C12—H12A | 108.9 |
N1—C1—S1 | 117.83 (12) | N3—C12—H12B | 108.9 |
S2—C1—S1 | 118.69 (9) | C13—C12—H12B | 108.9 |
N1—C2—C3 | 112.42 (13) | H12A—C12—H12B | 107.7 |
N1—C2—H2A | 109.1 | O5—C13—C12 | 109.81 (13) |
C3—C2—H2A | 109.1 | O5—C13—H13A | 109.7 |
N1—C2—H2B | 109.1 | C12—C13—H13A | 109.7 |
C3—C2—H2B | 109.1 | O5—C13—H13B | 109.7 |
H2A—C2—H2B | 107.9 | C12—C13—H13B | 109.7 |
O1—C3—C2 | 112.13 (13) | H13A—C13—H13B | 108.2 |
O1—C3—H3A | 109.2 | N3—C14—C15 | 112.41 (13) |
C2—C3—H3A | 109.2 | N3—C14—H14A | 109.1 |
O1—C3—H3B | 109.2 | C15—C14—H14A | 109.1 |
C2—C3—H3B | 109.2 | N3—C14—H14B | 109.1 |
H3A—C3—H3B | 107.9 | C15—C14—H14B | 109.1 |
N1—C4—C5 | 114.02 (13) | H14A—C14—H14B | 107.9 |
N1—C4—H4A | 108.7 | O6—C15—C14 | 109.67 (14) |
C5—C4—H4A | 108.7 | O6—C15—H15A | 109.7 |
N1—C4—H4B | 108.7 | C14—C15—H15A | 109.7 |
C5—C4—H4B | 108.7 | O6—C15—H15B | 109.7 |
H4A—C4—H4B | 107.6 | C14—C15—H15B | 109.7 |
O2—C5—C4 | 111.66 (13) | H15A—C15—H15B | 108.2 |
O2—C5—H5A | 109.3 | | |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
O1—H1o···O3i | 0.84 | 1.84 | 2.671 (2) | 170 |
O2—H2o···O4ii | 0.84 | 1.91 | 2.718 (2) | 162 |
O3—H3o···O6iii | 0.84 | 1.88 | 2.701 (2) | 166 |
O4—H4o···O5iv | 0.84 | 1.92 | 2.751 (2) | 171 |
O5—H5o···O2v | 0.84 | 1.99 | 2.8188 (19) | 172 |
O6—H6o···O1vi | 0.84 | 1.87 | 2.710 (2) | 176 |
Symmetry codes: (i) −x+1, −y+1, −z; (ii) −x+2, −y+1, −z; (iii) −x+2, −y+1, −z+1; (iv) −x+2, −y+2, −z+1; (v) −x+1, −y+2, −z; (vi) −x+1, −y+2, −z+1. |