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The asymmetric unit of the title compound, H5O2+·Br-·4C9H22OSi, is composed of four di-tert-butylmethylsilanol molecules, one Br- anion, and two half H5O2+ ions, each of which has one disordered H atom. The silanol molecules form hydrogen bonds to the Br anion and the H5O2+ ions form hydrogen bonds to the hydroxyl O atoms of the silanol molecules.
Supporting information
CCDC reference: 636641
Key indicators
- Single-crystal X-ray study
- T = 173 K
- Mean (C-C) = 0.005 Å
- R factor = 0.049
- wR factor = 0.111
- Data-to-parameter ratio = 22.5
checkCIF/PLATON results
No syntax errors found
Alert level A
PLAT222_ALERT_3_A Large Non-Solvent H Ueq(max)/Ueq(min) ... 7.06 Ratio
| Author Response: One methyl group shows high thermal motion or disorder.
|
Alert level B
PLAT220_ALERT_2_B Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.63 Ratio
PLAT242_ALERT_2_B Check Low Ueq as Compared to Neighbors for C1
PLAT242_ALERT_2_B Check Low Ueq as Compared to Neighbors for C2
PLAT417_ALERT_2_B Short Inter D-H..H-D H1C .. H1WA .. 2.05 Ang.
PLAT417_ALERT_2_B Short Inter D-H..H-D H2WB .. H2WC .. 1.92 Ang.
Alert level C
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ?
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 3.22
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for Si1
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for Si1A
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C1A
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C2A
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for Si1B
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C1B
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C1C
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C2C
PLAT313_ALERT_2_C Oxygen with three covalent bonds (rare) ........ O1W
PLAT313_ALERT_2_C Oxygen with three covalent bonds (rare) ........ O2W
PLAT354_ALERT_3_C Short O-H Bond (0.82A) O1 - H1 ... 0.69 Ang.
PLAT354_ALERT_3_C Short O-H Bond (0.82A) O1A - H1A ... 0.70 Ang.
PLAT417_ALERT_2_C Short Inter D-H..H-D H1 .. H1WB .. 2.14 Ang.
PLAT417_ALERT_2_C Short Inter D-H..H-D H1A .. H2WA .. 2.14 Ang.
PLAT417_ALERT_2_C Short Inter D-H..H-D H1B .. H2WB .. 2.10 Ang.
PLAT417_ALERT_2_C Short Inter D-H..H-D H1WA .. H1WC .. 2.12 Ang.
PLAT417_ALERT_2_C Short Inter D-H..H-D H1WB .. H1WC .. 2.11 Ang.
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 12
1 ALERT level A = In general: serious problem
5 ALERT level B = Potentially serious problem
20 ALERT level C = Check and explain
0 ALERT level G = General alerts; check
1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
21 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
0 ALERT type 5 Informative message, check
checkCIF publication errors
Alert level A
PUBL023_ALERT_1_A There is a mismatched ^ on line 114
H~3~O^+.Br^-^.4C~9~H~22~OSi.H~2~O, is composed of four
If you require a ^ then it should be escaped
with a \, i.e. \^
Otherwise there must be a matching closing ~, e.g. ^12^C
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
Data collection: X-AREA (Stoe, 2001); cell refinement: X-AREA; data reduction: X-AREA; program(s) used to solve structure: SHELXS97 (Sheldrick, 1990); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: XP in SHELXTL-Plus (Sheldrick, 1991); software used to prepare material for publication: SHELXL and PLATON.
Hydroxonium bromide tetrakis(di-
tert-butylmethylsilanol) monohydrate
top
Crystal data top
H3O+·Br−·4C9H22OSi·H2O | F(000) = 1792 |
Mr = 814.36 | Dx = 1.027 Mg m−3 |
Monoclinic, P21/n | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -P 2yn | Cell parameters from 53702 reflections |
a = 16.4814 (8) Å | θ = 3.5–25.7° |
b = 16.1107 (5) Å | µ = 0.90 mm−1 |
c = 20.0624 (10) Å | T = 173 K |
β = 98.510 (4)° | Needle, colourless |
V = 5268.5 (4) Å3 | 0.30 × 0.13 × 0.12 mm |
Z = 4 | |
Data collection top
Stoe IPDS-II two-circle diffractometer | 9889 independent reflections |
Radiation source: fine-focus sealed tube | 8181 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.065 |
ω scans | θmax = 25.7°, θmin = 3.5° |
Absorption correction: multi-scan (MULABS; Spek, 2003; Blessing, 1995) | h = −20→20 |
Tmin = 0.773, Tmax = 0.899 | k = −18→19 |
69100 measured reflections | l = −24→24 |
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)] = 0.049 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.111 | H atoms treated by a mixture of independent and constrained refinement |
S = 1.07 | w = 1/[σ2(Fo2) + (0.0494P)2 + 4.5021P] where P = (Fo2 + 2Fc2)/3 |
9889 reflections | (Δ/σ)max = 0.001 |
440 parameters | Δρmax = 1.37 e Å−3 |
0 restraints | Δρmin = −0.43 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 | Occ. (<1) |
Si1 | 0.29278 (5) | 0.49628 (5) | 0.30925 (4) | 0.02992 (17) | |
O1 | 0.33306 (13) | 0.49827 (15) | 0.39043 (11) | 0.0387 (5) | |
H1 | 0.316 (2) | 0.524 (2) | 0.4122 (17) | 0.032 (10)* | |
C1 | 0.3183 (2) | 0.5988 (2) | 0.2698 (2) | 0.0536 (9) | |
C2 | 0.17986 (18) | 0.4679 (2) | 0.30236 (16) | 0.0416 (7) | |
C3 | 0.3503 (2) | 0.4097 (2) | 0.27457 (17) | 0.0519 (9) | |
H3A | 0.4084 | 0.4246 | 0.2782 | 0.078* | |
H3B | 0.3278 | 0.4005 | 0.2271 | 0.078* | |
H3C | 0.3446 | 0.3589 | 0.3003 | 0.078* | |
C11 | 0.2838 (4) | 0.6738 (3) | 0.3024 (3) | 0.104 (2) | |
H11M | 0.2240 | 0.6687 | 0.2985 | 0.156* | |
H11N | 0.2976 | 0.7245 | 0.2796 | 0.156* | |
H11O | 0.3075 | 0.6764 | 0.3501 | 0.156* | |
C12 | 0.2856 (3) | 0.6021 (3) | 0.1939 (2) | 0.0839 (15) | |
H12M | 0.3069 | 0.5545 | 0.1713 | 0.126* | |
H12N | 0.3037 | 0.6537 | 0.1748 | 0.126* | |
H12O | 0.2256 | 0.6000 | 0.1872 | 0.126* | |
C13 | 0.4127 (3) | 0.6048 (4) | 0.2766 (4) | 0.151 (4) | |
H13M | 0.4341 | 0.5564 | 0.2553 | 0.226* | |
H13N | 0.4361 | 0.6064 | 0.3244 | 0.226* | |
H13O | 0.4279 | 0.6555 | 0.2544 | 0.226* | |
C21 | 0.1267 (2) | 0.5389 (4) | 0.3222 (3) | 0.0965 (19) | |
H21M | 0.1307 | 0.5865 | 0.2924 | 0.145* | |
H21N | 0.1459 | 0.5551 | 0.3690 | 0.145* | |
H21O | 0.0695 | 0.5206 | 0.3179 | 0.145* | |
C22 | 0.1457 (3) | 0.4413 (3) | 0.2300 (2) | 0.0791 (14) | |
H22M | 0.1493 | 0.4879 | 0.1993 | 0.119* | |
H22N | 0.0882 | 0.4245 | 0.2280 | 0.119* | |
H22O | 0.1778 | 0.3945 | 0.2168 | 0.119* | |
C23 | 0.1729 (3) | 0.3942 (4) | 0.3486 (3) | 0.106 (2) | |
H23M | 0.1940 | 0.4099 | 0.3952 | 0.159* | |
H23N | 0.2051 | 0.3477 | 0.3349 | 0.159* | |
H23O | 0.1153 | 0.3777 | 0.3455 | 0.159* | |
Si1A | 0.20738 (4) | 0.53436 (5) | 0.69579 (4) | 0.02799 (17) | |
O1A | 0.17714 (13) | 0.52933 (14) | 0.61259 (11) | 0.0346 (5) | |
H1A | 0.202 (2) | 0.547 (2) | 0.591 (2) | 0.049 (13)* | |
C1A | 0.1812 (2) | 0.6421 (2) | 0.72526 (16) | 0.0439 (8) | |
C2A | 0.31957 (18) | 0.5024 (2) | 0.71410 (15) | 0.0388 (7) | |
C3A | 0.1427 (3) | 0.4553 (3) | 0.73082 (19) | 0.0648 (11) | |
H3D | 0.0849 | 0.4719 | 0.7214 | 0.097* | |
H3E | 0.1594 | 0.4510 | 0.7797 | 0.097* | |
H3F | 0.1498 | 0.4013 | 0.7099 | 0.097* | |
C11A | 0.0861 (3) | 0.6468 (4) | 0.7217 (3) | 0.0887 (16) | |
H11D | 0.0679 | 0.6042 | 0.7511 | 0.133* | |
H11E | 0.0599 | 0.6373 | 0.6752 | 0.133* | |
H11F | 0.0706 | 0.7018 | 0.7366 | 0.133* | |
C12A | 0.2189 (3) | 0.6593 (3) | 0.79851 (18) | 0.0675 (12) | |
H12D | 0.2017 | 0.6160 | 0.8278 | 0.101* | |
H12E | 0.2003 | 0.7135 | 0.8124 | 0.101* | |
H12F | 0.2789 | 0.6593 | 0.8022 | 0.101* | |
C13A | 0.2075 (3) | 0.7098 (2) | 0.6792 (2) | 0.0747 (14) | |
H13D | 0.1832 | 0.6986 | 0.6325 | 0.112* | |
H13E | 0.2674 | 0.7101 | 0.6826 | 0.112* | |
H13F | 0.1888 | 0.7640 | 0.6930 | 0.112* | |
C21A | 0.3436 (3) | 0.4778 (3) | 0.78904 (18) | 0.0598 (10) | |
H21D | 0.3362 | 0.5257 | 0.8177 | 0.090* | |
H21E | 0.4011 | 0.4603 | 0.7970 | 0.090* | |
H21F | 0.3086 | 0.4321 | 0.7999 | 0.090* | |
C22A | 0.3313 (3) | 0.4266 (3) | 0.6700 (2) | 0.0736 (13) | |
H22D | 0.2947 | 0.3819 | 0.6800 | 0.110* | |
H22E | 0.3884 | 0.4077 | 0.6796 | 0.110* | |
H22F | 0.3185 | 0.4420 | 0.6224 | 0.110* | |
C23A | 0.3783 (2) | 0.5715 (3) | 0.6972 (2) | 0.0578 (10) | |
H23D | 0.3721 | 0.6204 | 0.7250 | 0.087* | |
H23E | 0.3651 | 0.5863 | 0.6495 | 0.087* | |
H23F | 0.4350 | 0.5515 | 0.7065 | 0.087* | |
Si1B | 0.02814 (5) | 0.77140 (5) | 0.44173 (4) | 0.03002 (17) | |
O1B | 0.07749 (14) | 0.68906 (13) | 0.47876 (12) | 0.0384 (5) | |
H1B | 0.120 (2) | 0.679 (2) | 0.4756 (18) | 0.042 (11)* | |
C1B | −0.06817 (18) | 0.7768 (2) | 0.48320 (18) | 0.0436 (8) | |
C2B | 0.10014 (18) | 0.86406 (18) | 0.45230 (15) | 0.0340 (6) | |
C3B | 0.0002 (3) | 0.7507 (3) | 0.34907 (18) | 0.0664 (11) | |
H3B1 | 0.0502 | 0.7480 | 0.3281 | 0.100* | |
H3B2 | −0.0351 | 0.7955 | 0.3283 | 0.100* | |
H3B3 | −0.0292 | 0.6978 | 0.3424 | 0.100* | |
C11B | −0.1241 (2) | 0.7027 (3) | 0.4577 (3) | 0.0759 (14) | |
H11G | −0.0946 | 0.6505 | 0.4691 | 0.114* | |
H11H | −0.1393 | 0.7065 | 0.4087 | 0.114* | |
H11I | −0.1738 | 0.7040 | 0.4791 | 0.114* | |
C12B | −0.1160 (2) | 0.8577 (2) | 0.4648 (2) | 0.0650 (11) | |
H12G | −0.1293 | 0.8621 | 0.4156 | 0.098* | |
H12H | −0.0823 | 0.9053 | 0.4822 | 0.098* | |
H12I | −0.1668 | 0.8572 | 0.4847 | 0.098* | |
C13B | −0.0490 (3) | 0.7718 (3) | 0.5603 (2) | 0.0699 (12) | |
H13G | −0.0185 | 0.7206 | 0.5733 | 0.105* | |
H13H | −0.1003 | 0.7717 | 0.5794 | 0.105* | |
H13I | −0.0158 | 0.8198 | 0.5775 | 0.105* | |
C21B | 0.1232 (2) | 0.8902 (2) | 0.52691 (18) | 0.0524 (9) | |
H21G | 0.1469 | 0.8427 | 0.5534 | 0.079* | |
H21H | 0.0739 | 0.9091 | 0.5444 | 0.079* | |
H21I | 0.1633 | 0.9355 | 0.5302 | 0.079* | |
C22B | 0.1798 (2) | 0.8402 (2) | 0.42495 (19) | 0.0493 (8) | |
H22G | 0.2055 | 0.7928 | 0.4504 | 0.074* | |
H22H | 0.2177 | 0.8875 | 0.4299 | 0.074* | |
H22I | 0.1668 | 0.8254 | 0.3772 | 0.074* | |
C23B | 0.0622 (2) | 0.9392 (2) | 0.41037 (19) | 0.0495 (8) | |
H23G | 0.0475 | 0.9226 | 0.3631 | 0.074* | |
H23H | 0.1023 | 0.9845 | 0.4135 | 0.074* | |
H23I | 0.0130 | 0.9579 | 0.4280 | 0.074* | |
Si1C | 0.48370 (4) | 0.78542 (5) | 0.51337 (4) | 0.02846 (17) | |
O1C | 0.45820 (14) | 0.68558 (13) | 0.52059 (13) | 0.0416 (5) | |
H1C | 0.415 (3) | 0.674 (3) | 0.520 (2) | 0.066 (14)* | |
C1C | 0.59581 (18) | 0.7820 (2) | 0.50069 (16) | 0.0400 (7) | |
C2C | 0.45846 (18) | 0.84031 (18) | 0.59181 (14) | 0.0334 (6) | |
C3C | 0.4213 (2) | 0.8311 (2) | 0.43600 (16) | 0.0461 (8) | |
H3C1 | 0.3635 | 0.8331 | 0.4421 | 0.069* | |
H3C2 | 0.4273 | 0.7966 | 0.3968 | 0.069* | |
H3C3 | 0.4408 | 0.8874 | 0.4288 | 0.069* | |
C11C | 0.6255 (2) | 0.8679 (3) | 0.4816 (3) | 0.0707 (12) | |
H11J | 0.5898 | 0.8883 | 0.4415 | 0.106* | |
H11K | 0.6819 | 0.8637 | 0.4720 | 0.106* | |
H11L | 0.6236 | 0.9065 | 0.5190 | 0.106* | |
C12C | 0.6512 (2) | 0.7488 (3) | 0.5637 (2) | 0.0608 (10) | |
H12J | 0.6316 | 0.6941 | 0.5755 | 0.091* | |
H12K | 0.6496 | 0.7871 | 0.6014 | 0.091* | |
H12L | 0.7077 | 0.7441 | 0.5543 | 0.091* | |
C13C | 0.6032 (2) | 0.7217 (3) | 0.4419 (2) | 0.0682 (12) | |
H13J | 0.5846 | 0.6663 | 0.4531 | 0.102* | |
H13K | 0.6606 | 0.7188 | 0.4344 | 0.102* | |
H13L | 0.5692 | 0.7417 | 0.4008 | 0.102* | |
C21C | 0.4942 (3) | 0.9282 (2) | 0.5985 (2) | 0.0599 (10) | |
H21J | 0.5542 | 0.9253 | 0.6036 | 0.090* | |
H21K | 0.4777 | 0.9553 | 0.6381 | 0.090* | |
H21L | 0.4736 | 0.9603 | 0.5580 | 0.090* | |
C22C | 0.4886 (3) | 0.7920 (3) | 0.65692 (19) | 0.0714 (12) | |
H22J | 0.4658 | 0.7357 | 0.6533 | 0.107* | |
H22K | 0.4705 | 0.8205 | 0.6953 | 0.107* | |
H22L | 0.5486 | 0.7890 | 0.6636 | 0.107* | |
C23C | 0.3642 (2) | 0.8465 (3) | 0.5841 (2) | 0.0605 (11) | |
H23J | 0.3405 | 0.7906 | 0.5798 | 0.091* | |
H23K | 0.3439 | 0.8789 | 0.5437 | 0.091* | |
H23L | 0.3484 | 0.8739 | 0.6238 | 0.091* | |
Br1 | 0.268207 (16) | 0.621779 (18) | 0.499702 (13) | 0.03084 (9) | |
O1W | 0.51633 (13) | 0.53628 (13) | 0.55359 (11) | 0.0444 (5) | |
H1WA | 0.5000 | 0.5855 | 0.5551 | 0.053* | |
H1WB | 0.5625 | 0.5267 | 0.5762 | 0.053* | |
H1WC | 0.5050 | 0.5112 | 0.5167 | 0.053* | 0.50 |
O2W | 0.03376 (13) | 0.55318 (14) | 0.53770 (11) | 0.0443 (5) | |
H2WA | 0.0710 | 0.5438 | 0.5702 | 0.053* | |
H2WB | 0.0448 | 0.5874 | 0.5087 | 0.053* | |
H2WC | 0.0107 | 0.5166 | 0.5117 | 0.053* | 0.50 |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Si1 | 0.0273 (4) | 0.0333 (4) | 0.0269 (4) | 0.0080 (3) | −0.0033 (3) | −0.0026 (3) |
O1 | 0.0341 (11) | 0.0466 (13) | 0.0316 (11) | 0.0179 (10) | −0.0078 (9) | −0.0138 (10) |
C1 | 0.047 (2) | 0.049 (2) | 0.063 (2) | 0.0012 (16) | 0.0006 (17) | 0.0145 (17) |
C2 | 0.0317 (15) | 0.0460 (18) | 0.0424 (17) | 0.0020 (14) | −0.0101 (13) | 0.0016 (14) |
C3 | 0.056 (2) | 0.060 (2) | 0.0383 (17) | 0.0225 (18) | 0.0038 (15) | −0.0098 (16) |
C11 | 0.201 (7) | 0.035 (2) | 0.081 (3) | 0.002 (3) | 0.040 (4) | 0.005 (2) |
C12 | 0.114 (4) | 0.084 (3) | 0.059 (3) | 0.016 (3) | 0.030 (3) | 0.028 (2) |
C13 | 0.058 (3) | 0.138 (6) | 0.246 (9) | −0.032 (4) | −0.011 (4) | 0.113 (6) |
C21 | 0.0281 (19) | 0.123 (4) | 0.134 (5) | 0.009 (2) | −0.002 (2) | −0.061 (4) |
C22 | 0.059 (3) | 0.101 (4) | 0.066 (3) | −0.013 (2) | −0.028 (2) | −0.015 (3) |
C23 | 0.046 (2) | 0.132 (5) | 0.133 (5) | −0.023 (3) | −0.011 (3) | 0.078 (4) |
Si1A | 0.0259 (4) | 0.0341 (4) | 0.0231 (3) | −0.0051 (3) | 0.0006 (3) | 0.0051 (3) |
O1A | 0.0321 (11) | 0.0432 (12) | 0.0266 (10) | −0.0077 (10) | −0.0022 (9) | 0.0044 (9) |
C1A | 0.0467 (18) | 0.052 (2) | 0.0337 (16) | 0.0142 (15) | 0.0077 (13) | −0.0038 (14) |
C2A | 0.0361 (16) | 0.0420 (17) | 0.0344 (15) | 0.0074 (14) | −0.0075 (12) | −0.0059 (13) |
C3A | 0.062 (2) | 0.080 (3) | 0.052 (2) | −0.028 (2) | 0.0068 (18) | 0.020 (2) |
C11A | 0.056 (3) | 0.126 (5) | 0.085 (3) | 0.039 (3) | 0.014 (2) | −0.011 (3) |
C12A | 0.091 (3) | 0.072 (3) | 0.0388 (19) | 0.019 (2) | 0.0094 (19) | −0.0179 (18) |
C13A | 0.132 (4) | 0.036 (2) | 0.059 (2) | 0.014 (2) | 0.027 (3) | 0.0012 (17) |
C21A | 0.065 (2) | 0.061 (2) | 0.045 (2) | 0.014 (2) | −0.0194 (17) | 0.0065 (17) |
C22A | 0.072 (3) | 0.070 (3) | 0.072 (3) | 0.034 (2) | −0.013 (2) | −0.026 (2) |
C23A | 0.0267 (16) | 0.084 (3) | 0.061 (2) | −0.0068 (17) | 0.0011 (15) | −0.001 (2) |
Si1B | 0.0290 (4) | 0.0285 (4) | 0.0313 (4) | 0.0060 (3) | 0.0003 (3) | 0.0015 (3) |
O1B | 0.0256 (11) | 0.0279 (11) | 0.0617 (14) | 0.0064 (9) | 0.0066 (10) | 0.0100 (10) |
C1B | 0.0265 (15) | 0.0398 (18) | 0.065 (2) | 0.0050 (13) | 0.0069 (14) | 0.0106 (15) |
C2B | 0.0361 (15) | 0.0287 (15) | 0.0380 (15) | 0.0045 (12) | 0.0075 (12) | 0.0084 (12) |
C3B | 0.086 (3) | 0.066 (3) | 0.041 (2) | 0.005 (2) | −0.0091 (19) | −0.0132 (18) |
C11B | 0.0362 (19) | 0.059 (3) | 0.131 (4) | −0.0090 (18) | 0.006 (2) | 0.003 (3) |
C12B | 0.0371 (19) | 0.052 (2) | 0.107 (3) | 0.0178 (17) | 0.017 (2) | 0.015 (2) |
C13B | 0.064 (3) | 0.091 (3) | 0.064 (3) | 0.011 (2) | 0.038 (2) | 0.015 (2) |
C21B | 0.059 (2) | 0.046 (2) | 0.049 (2) | −0.0076 (17) | −0.0014 (16) | −0.0047 (16) |
C22B | 0.0395 (17) | 0.0423 (18) | 0.070 (2) | 0.0080 (15) | 0.0215 (16) | 0.0182 (17) |
C23B | 0.053 (2) | 0.0348 (17) | 0.062 (2) | 0.0114 (15) | 0.0132 (17) | 0.0163 (16) |
Si1C | 0.0252 (4) | 0.0284 (4) | 0.0321 (4) | 0.0017 (3) | 0.0054 (3) | −0.0033 (3) |
O1C | 0.0261 (11) | 0.0273 (11) | 0.0717 (16) | 0.0004 (9) | 0.0083 (11) | −0.0119 (10) |
C1C | 0.0286 (15) | 0.0456 (18) | 0.0472 (18) | 0.0021 (13) | 0.0096 (13) | 0.0001 (14) |
C2C | 0.0384 (15) | 0.0318 (15) | 0.0315 (14) | −0.0015 (13) | 0.0097 (12) | −0.0072 (12) |
C3C | 0.0404 (17) | 0.057 (2) | 0.0382 (17) | 0.0065 (16) | −0.0030 (13) | 0.0055 (15) |
C11C | 0.045 (2) | 0.061 (3) | 0.113 (4) | −0.0033 (19) | 0.037 (2) | 0.016 (2) |
C12C | 0.0269 (16) | 0.083 (3) | 0.069 (2) | 0.0144 (17) | −0.0039 (16) | 0.006 (2) |
C13C | 0.050 (2) | 0.090 (3) | 0.070 (3) | 0.010 (2) | 0.0291 (19) | −0.018 (2) |
C21C | 0.077 (3) | 0.043 (2) | 0.061 (2) | −0.0131 (19) | 0.015 (2) | −0.0232 (17) |
C22C | 0.096 (3) | 0.082 (3) | 0.039 (2) | 0.017 (3) | 0.021 (2) | 0.011 (2) |
C23C | 0.046 (2) | 0.075 (3) | 0.064 (2) | −0.0016 (19) | 0.0217 (17) | −0.036 (2) |
Br1 | 0.02711 (14) | 0.03775 (15) | 0.02840 (14) | 0.00447 (12) | 0.00660 (9) | −0.00006 (12) |
O1W | 0.0375 (11) | 0.0353 (11) | 0.0538 (13) | 0.0102 (9) | −0.0150 (10) | −0.0070 (10) |
O2W | 0.0367 (11) | 0.0442 (13) | 0.0468 (12) | −0.0074 (10) | −0.0108 (9) | 0.0138 (10) |
Geometric parameters (Å, º) top
Si1—O1 | 1.666 (2) | Si1B—C1B | 1.900 (3) |
Si1—C3 | 1.877 (3) | O1B—H1B | 0.72 (4) |
Si1—C2 | 1.902 (3) | C1B—C13B | 1.535 (5) |
Si1—C1 | 1.905 (4) | C1B—C12B | 1.540 (4) |
O1—H1 | 0.69 (3) | C1B—C11B | 1.549 (5) |
C1—C11 | 1.524 (6) | C2B—C22B | 1.544 (4) |
C1—C12 | 1.540 (6) | C2B—C21B | 1.547 (4) |
C1—C13 | 1.545 (6) | C2B—C23B | 1.551 (4) |
C2—C23 | 1.520 (5) | C3B—H3B1 | 0.9800 |
C2—C21 | 1.529 (5) | C3B—H3B2 | 0.9800 |
C2—C22 | 1.538 (5) | C3B—H3B3 | 0.9800 |
C3—H3A | 0.9800 | C11B—H11G | 0.9800 |
C3—H3B | 0.9800 | C11B—H11H | 0.9800 |
C3—H3C | 0.9800 | C11B—H11I | 0.9800 |
C11—H11M | 0.9800 | C12B—H12G | 0.9800 |
C11—H11N | 0.9800 | C12B—H12H | 0.9800 |
C11—H11O | 0.9800 | C12B—H12I | 0.9800 |
C12—H12M | 0.9800 | C13B—H13G | 0.9800 |
C12—H12N | 0.9800 | C13B—H13H | 0.9800 |
C12—H12O | 0.9800 | C13B—H13I | 0.9800 |
C13—H13M | 0.9800 | C21B—H21G | 0.9800 |
C13—H13N | 0.9800 | C21B—H21H | 0.9800 |
C13—H13O | 0.9800 | C21B—H21I | 0.9800 |
C21—H21M | 0.9800 | C22B—H22G | 0.9800 |
C21—H21N | 0.9800 | C22B—H22H | 0.9800 |
C21—H21O | 0.9800 | C22B—H22I | 0.9800 |
C22—H22M | 0.9800 | C23B—H23G | 0.9800 |
C22—H22N | 0.9800 | C23B—H23H | 0.9800 |
C22—H22O | 0.9800 | C23B—H23I | 0.9800 |
C23—H23M | 0.9800 | Si1C—O1C | 1.674 (2) |
C23—H23N | 0.9800 | Si1C—C3C | 1.880 (3) |
C23—H23O | 0.9800 | Si1C—C1C | 1.903 (3) |
Si1A—O1A | 1.672 (2) | Si1C—C2C | 1.904 (3) |
Si1A—C3A | 1.865 (4) | O1C—H1C | 0.73 (4) |
Si1A—C2A | 1.902 (3) | C1C—C11C | 1.535 (5) |
Si1A—C1A | 1.904 (3) | C1C—C12C | 1.542 (5) |
O1A—H1A | 0.69 (4) | C1C—C13C | 1.548 (5) |
C1A—C12A | 1.534 (5) | C2C—C21C | 1.532 (4) |
C1A—C13A | 1.533 (5) | C2C—C22C | 1.538 (5) |
C1A—C11A | 1.561 (5) | C2C—C23C | 1.541 (4) |
C2A—C22A | 1.537 (5) | C3C—H3C1 | 0.9800 |
C2A—C23A | 1.545 (5) | C3C—H3C2 | 0.9800 |
C2A—C21A | 1.548 (4) | C3C—H3C3 | 0.9800 |
C3A—H3D | 0.9800 | C11C—H11J | 0.9800 |
C3A—H3E | 0.9800 | C11C—H11K | 0.9800 |
C3A—H3F | 0.9800 | C11C—H11L | 0.9800 |
C11A—H11D | 0.9800 | C12C—H12J | 0.9800 |
C11A—H11E | 0.9800 | C12C—H12K | 0.9800 |
C11A—H11F | 0.9800 | C12C—H12L | 0.9800 |
C12A—H12D | 0.9800 | C13C—H13J | 0.9800 |
C12A—H12E | 0.9800 | C13C—H13K | 0.9800 |
C12A—H12F | 0.9800 | C13C—H13L | 0.9800 |
C13A—H13D | 0.9800 | C21C—H21J | 0.9800 |
C13A—H13E | 0.9800 | C21C—H21K | 0.9800 |
C13A—H13F | 0.9800 | C21C—H21L | 0.9800 |
C21A—H21D | 0.9800 | C22C—H22J | 0.9800 |
C21A—H21E | 0.9800 | C22C—H22K | 0.9800 |
C21A—H21F | 0.9800 | C22C—H22L | 0.9800 |
C22A—H22D | 0.9800 | C23C—H23J | 0.9800 |
C22A—H22E | 0.9800 | C23C—H23K | 0.9800 |
C22A—H22F | 0.9800 | C23C—H23L | 0.9800 |
C23A—H23D | 0.9800 | O1W—H1WA | 0.8400 |
C23A—H23E | 0.9800 | O1W—H1WB | 0.8400 |
C23A—H23F | 0.9800 | O1W—H1WC | 0.8400 |
Si1B—O1B | 1.672 (2) | O2W—H2WA | 0.8400 |
Si1B—C3B | 1.878 (4) | O2W—H2WB | 0.8399 |
Si1B—C2B | 1.899 (3) | O2W—H2WC | 0.8400 |
| | | |
O1—Si1—C3 | 103.11 (13) | O1B—Si1B—C1B | 103.00 (13) |
O1—Si1—C2 | 108.65 (14) | C3B—Si1B—C1B | 110.07 (19) |
C3—Si1—C2 | 109.68 (17) | C2B—Si1B—C1B | 117.62 (14) |
O1—Si1—C1 | 107.99 (15) | Si1B—O1B—H1B | 124 (3) |
C3—Si1—C1 | 109.59 (18) | C13B—C1B—C12B | 108.0 (3) |
C2—Si1—C1 | 116.92 (15) | C13B—C1B—C11B | 108.4 (3) |
Si1—O1—H1 | 119 (3) | C12B—C1B—C11B | 108.4 (3) |
C11—C1—C12 | 107.4 (4) | C13B—C1B—Si1B | 112.2 (2) |
C11—C1—C13 | 110.3 (5) | C12B—C1B—Si1B | 111.4 (2) |
C12—C1—C13 | 106.6 (5) | C11B—C1B—Si1B | 108.4 (3) |
C11—C1—Si1 | 112.9 (3) | C22B—C2B—C21B | 108.2 (3) |
C12—C1—Si1 | 112.0 (3) | C22B—C2B—C23B | 107.3 (3) |
C13—C1—Si1 | 107.4 (3) | C21B—C2B—C23B | 109.5 (3) |
C23—C2—C21 | 109.1 (4) | C22B—C2B—Si1B | 108.3 (2) |
C23—C2—C22 | 108.0 (4) | C21B—C2B—Si1B | 112.4 (2) |
C21—C2—C22 | 108.1 (3) | C23B—C2B—Si1B | 111.0 (2) |
C23—C2—Si1 | 107.7 (2) | Si1B—C3B—H3B1 | 109.5 |
C21—C2—Si1 | 113.1 (3) | Si1B—C3B—H3B2 | 109.5 |
C22—C2—Si1 | 110.7 (3) | H3B1—C3B—H3B2 | 109.5 |
Si1—C3—H3A | 109.5 | Si1B—C3B—H3B3 | 109.5 |
Si1—C3—H3B | 109.5 | H3B1—C3B—H3B3 | 109.5 |
H3A—C3—H3B | 109.5 | H3B2—C3B—H3B3 | 109.5 |
Si1—C3—H3C | 109.5 | C1B—C11B—H11G | 109.5 |
H3A—C3—H3C | 109.5 | C1B—C11B—H11H | 109.5 |
H3B—C3—H3C | 109.5 | H11G—C11B—H11H | 109.5 |
C1—C11—H11M | 109.5 | C1B—C11B—H11I | 109.5 |
C1—C11—H11N | 109.5 | H11G—C11B—H11I | 109.5 |
H11M—C11—H11N | 109.5 | H11H—C11B—H11I | 109.5 |
C1—C11—H11O | 109.5 | C1B—C12B—H12G | 109.5 |
H11M—C11—H11O | 109.5 | C1B—C12B—H12H | 109.5 |
H11N—C11—H11O | 109.5 | H12G—C12B—H12H | 109.5 |
C1—C12—H12M | 109.5 | C1B—C12B—H12I | 109.5 |
C1—C12—H12N | 109.5 | H12G—C12B—H12I | 109.5 |
H12M—C12—H12N | 109.5 | H12H—C12B—H12I | 109.5 |
C1—C12—H12O | 109.5 | C1B—C13B—H13G | 109.5 |
H12M—C12—H12O | 109.5 | C1B—C13B—H13H | 109.5 |
H12N—C12—H12O | 109.5 | H13G—C13B—H13H | 109.5 |
C1—C13—H13M | 109.5 | C1B—C13B—H13I | 109.5 |
C1—C13—H13N | 109.5 | H13G—C13B—H13I | 109.5 |
H13M—C13—H13N | 109.5 | H13H—C13B—H13I | 109.5 |
C1—C13—H13O | 109.5 | C2B—C21B—H21G | 109.5 |
H13M—C13—H13O | 109.5 | C2B—C21B—H21H | 109.5 |
H13N—C13—H13O | 109.5 | H21G—C21B—H21H | 109.5 |
C2—C21—H21M | 109.5 | C2B—C21B—H21I | 109.5 |
C2—C21—H21N | 109.5 | H21G—C21B—H21I | 109.5 |
H21M—C21—H21N | 109.5 | H21H—C21B—H21I | 109.5 |
C2—C21—H21O | 109.5 | C2B—C22B—H22G | 109.5 |
H21M—C21—H21O | 109.5 | C2B—C22B—H22H | 109.5 |
H21N—C21—H21O | 109.5 | H22G—C22B—H22H | 109.5 |
C2—C22—H22M | 109.5 | C2B—C22B—H22I | 109.5 |
C2—C22—H22N | 109.5 | H22G—C22B—H22I | 109.5 |
H22M—C22—H22N | 109.5 | H22H—C22B—H22I | 109.5 |
C2—C22—H22O | 109.5 | C2B—C23B—H23G | 109.5 |
H22M—C22—H22O | 109.5 | C2B—C23B—H23H | 109.5 |
H22N—C22—H22O | 109.5 | H23G—C23B—H23H | 109.5 |
C2—C23—H23M | 109.5 | C2B—C23B—H23I | 109.5 |
C2—C23—H23N | 109.5 | H23G—C23B—H23I | 109.5 |
H23M—C23—H23N | 109.5 | H23H—C23B—H23I | 109.5 |
C2—C23—H23O | 109.5 | O1C—Si1C—C3C | 109.51 (15) |
H23M—C23—H23O | 109.5 | O1C—Si1C—C1C | 104.19 (13) |
H23N—C23—H23O | 109.5 | C3C—Si1C—C1C | 108.90 (15) |
O1A—Si1A—C3A | 103.92 (15) | O1C—Si1C—C2C | 106.64 (13) |
O1A—Si1A—C2A | 108.51 (13) | C3C—Si1C—C2C | 109.94 (15) |
C3A—Si1A—C2A | 109.63 (18) | C1C—Si1C—C2C | 117.32 (14) |
O1A—Si1A—C1A | 107.85 (13) | Si1C—O1C—H1C | 120 (4) |
C3A—Si1A—C1A | 109.73 (19) | C11C—C1C—C12C | 110.2 (3) |
C2A—Si1A—C1A | 116.46 (14) | C11C—C1C—C13C | 108.1 (3) |
Si1A—O1A—H1A | 119 (3) | C12C—C1C—C13C | 107.6 (3) |
C12A—C1A—C13A | 109.8 (3) | C11C—C1C—Si1C | 111.0 (2) |
C12A—C1A—C11A | 107.3 (3) | C12C—C1C—Si1C | 111.7 (2) |
C13A—C1A—C11A | 108.1 (4) | C13C—C1C—Si1C | 107.9 (2) |
C12A—C1A—Si1A | 112.5 (2) | C21C—C2C—C22C | 108.8 (3) |
C13A—C1A—Si1A | 111.3 (2) | C21C—C2C—C23C | 108.5 (3) |
C11A—C1A—Si1A | 107.6 (3) | C22C—C2C—C23C | 108.2 (3) |
C22A—C2A—C23A | 108.0 (3) | C21C—C2C—Si1C | 111.9 (2) |
C22A—C2A—C21A | 108.6 (3) | C22C—C2C—Si1C | 112.6 (2) |
C23A—C2A—C21A | 108.6 (3) | C23C—C2C—Si1C | 106.7 (2) |
C22A—C2A—Si1A | 107.8 (2) | Si1C—C3C—H3C1 | 109.5 |
C23A—C2A—Si1A | 112.7 (2) | Si1C—C3C—H3C2 | 109.5 |
C21A—C2A—Si1A | 111.0 (2) | H3C1—C3C—H3C2 | 109.5 |
Si1A—C3A—H3D | 109.5 | Si1C—C3C—H3C3 | 109.5 |
Si1A—C3A—H3E | 109.5 | H3C1—C3C—H3C3 | 109.5 |
H3D—C3A—H3E | 109.5 | H3C2—C3C—H3C3 | 109.5 |
Si1A—C3A—H3F | 109.5 | C1C—C11C—H11J | 109.5 |
H3D—C3A—H3F | 109.5 | C1C—C11C—H11K | 109.5 |
H3E—C3A—H3F | 109.5 | H11J—C11C—H11K | 109.5 |
C1A—C11A—H11D | 109.5 | C1C—C11C—H11L | 109.5 |
C1A—C11A—H11E | 109.5 | H11J—C11C—H11L | 109.5 |
H11D—C11A—H11E | 109.5 | H11K—C11C—H11L | 109.5 |
C1A—C11A—H11F | 109.5 | C1C—C12C—H12J | 109.5 |
H11D—C11A—H11F | 109.5 | C1C—C12C—H12K | 109.5 |
H11E—C11A—H11F | 109.5 | H12J—C12C—H12K | 109.5 |
C1A—C12A—H12D | 109.5 | C1C—C12C—H12L | 109.5 |
C1A—C12A—H12E | 109.5 | H12J—C12C—H12L | 109.5 |
H12D—C12A—H12E | 109.5 | H12K—C12C—H12L | 109.5 |
C1A—C12A—H12F | 109.5 | C1C—C13C—H13J | 109.5 |
H12D—C12A—H12F | 109.5 | C1C—C13C—H13K | 109.5 |
H12E—C12A—H12F | 109.5 | H13J—C13C—H13K | 109.5 |
C1A—C13A—H13D | 109.5 | C1C—C13C—H13L | 109.5 |
C1A—C13A—H13E | 109.5 | H13J—C13C—H13L | 109.5 |
H13D—C13A—H13E | 109.5 | H13K—C13C—H13L | 109.5 |
C1A—C13A—H13F | 109.5 | C2C—C21C—H21J | 109.5 |
H13D—C13A—H13F | 109.5 | C2C—C21C—H21K | 109.5 |
H13E—C13A—H13F | 109.5 | H21J—C21C—H21K | 109.5 |
C2A—C21A—H21D | 109.5 | C2C—C21C—H21L | 109.5 |
C2A—C21A—H21E | 109.5 | H21J—C21C—H21L | 109.5 |
H21D—C21A—H21E | 109.5 | H21K—C21C—H21L | 109.5 |
C2A—C21A—H21F | 109.5 | C2C—C22C—H22J | 109.5 |
H21D—C21A—H21F | 109.5 | C2C—C22C—H22K | 109.5 |
H21E—C21A—H21F | 109.5 | H22J—C22C—H22K | 109.5 |
C2A—C22A—H22D | 109.5 | C2C—C22C—H22L | 109.5 |
C2A—C22A—H22E | 109.5 | H22J—C22C—H22L | 109.5 |
H22D—C22A—H22E | 109.5 | H22K—C22C—H22L | 109.5 |
C2A—C22A—H22F | 109.5 | C2C—C23C—H23J | 109.5 |
H22D—C22A—H22F | 109.5 | C2C—C23C—H23K | 109.5 |
H22E—C22A—H22F | 109.5 | H23J—C23C—H23K | 109.5 |
C2A—C23A—H23D | 109.5 | C2C—C23C—H23L | 109.5 |
C2A—C23A—H23E | 109.5 | H23J—C23C—H23L | 109.5 |
H23D—C23A—H23E | 109.5 | H23K—C23C—H23L | 109.5 |
C2A—C23A—H23F | 109.5 | H1WA—O1W—H1WB | 115.1 |
H23D—C23A—H23F | 109.5 | H1WA—O1W—H1WC | 117.1 |
H23E—C23A—H23F | 109.5 | H1WB—O1W—H1WC | 116.8 |
O1B—Si1B—C3B | 109.34 (16) | H2WA—O2W—H2WB | 116.6 |
O1B—Si1B—C2B | 108.62 (12) | H2WA—O2W—H2WC | 124.5 |
C3B—Si1B—C2B | 107.93 (18) | H2WB—O2W—H2WC | 98.9 |
| | | |
O1—Si1—C1—C11 | −60.2 (4) | O1B—Si1B—C1B—C13B | 49.2 (3) |
C3—Si1—C1—C11 | −171.9 (3) | C3B—Si1B—C1B—C13B | 165.7 (3) |
C2—Si1—C1—C11 | 62.6 (4) | C2B—Si1B—C1B—C13B | −70.2 (3) |
O1—Si1—C1—C12 | 178.4 (3) | O1B—Si1B—C1B—C12B | 170.4 (3) |
C3—Si1—C1—C12 | 66.8 (3) | C3B—Si1B—C1B—C12B | −73.1 (3) |
C2—Si1—C1—C12 | −58.8 (3) | C2B—Si1B—C1B—C12B | 51.1 (3) |
O1—Si1—C1—C13 | 61.7 (5) | O1B—Si1B—C1B—C11B | −70.5 (3) |
C3—Si1—C1—C13 | −50.0 (5) | C3B—Si1B—C1B—C11B | 46.0 (3) |
C2—Si1—C1—C13 | −175.5 (4) | C2B—Si1B—C1B—C11B | 170.2 (2) |
O1—Si1—C2—C23 | −46.3 (4) | O1B—Si1B—C2B—C22B | 54.4 (2) |
C3—Si1—C2—C23 | 65.8 (4) | C3B—Si1B—C2B—C22B | −64.0 (3) |
C1—Si1—C2—C23 | −168.7 (3) | C1B—Si1B—C2B—C22B | 170.8 (2) |
O1—Si1—C2—C21 | 74.4 (3) | O1B—Si1B—C2B—C21B | −65.1 (3) |
C3—Si1—C2—C21 | −173.6 (3) | C3B—Si1B—C2B—C21B | 176.5 (2) |
C1—Si1—C2—C21 | −48.1 (4) | C1B—Si1B—C2B—C21B | 51.3 (3) |
O1—Si1—C2—C22 | −164.1 (3) | O1B—Si1B—C2B—C23B | 171.9 (2) |
C3—Si1—C2—C22 | −52.1 (3) | C3B—Si1B—C2B—C23B | 53.5 (3) |
C1—Si1—C2—C22 | 73.4 (3) | C1B—Si1B—C2B—C23B | −71.7 (3) |
O1A—Si1A—C1A—C12A | −170.3 (3) | O1C—Si1C—C1C—C11C | 170.7 (3) |
C3A—Si1A—C1A—C12A | 77.1 (3) | C3C—Si1C—C1C—C11C | 53.9 (3) |
C2A—Si1A—C1A—C12A | −48.1 (3) | C2C—Si1C—C1C—C11C | −71.7 (3) |
O1A—Si1A—C1A—C13A | −46.5 (3) | O1C—Si1C—C1C—C12C | −65.8 (3) |
C3A—Si1A—C1A—C13A | −159.1 (3) | C3C—Si1C—C1C—C12C | 177.4 (3) |
C2A—Si1A—C1A—C13A | 75.6 (3) | C2C—Si1C—C1C—C12C | 51.8 (3) |
O1A—Si1A—C1A—C11A | 71.7 (3) | O1C—Si1C—C1C—C13C | 52.3 (3) |
C3A—Si1A—C1A—C11A | −40.9 (3) | C3C—Si1C—C1C—C13C | −64.5 (3) |
C2A—Si1A—C1A—C11A | −166.1 (3) | C2C—Si1C—C1C—C13C | 169.9 (2) |
O1A—Si1A—C2A—C22A | −42.5 (3) | O1C—Si1C—C2C—C21C | 168.8 (2) |
C3A—Si1A—C2A—C22A | 70.4 (3) | C3C—Si1C—C2C—C21C | −72.6 (3) |
C1A—Si1A—C2A—C22A | −164.3 (3) | C1C—Si1C—C2C—C21C | 52.5 (3) |
O1A—Si1A—C2A—C23A | 76.6 (2) | O1C—Si1C—C2C—C22C | 45.9 (3) |
C3A—Si1A—C2A—C23A | −170.5 (3) | C3C—Si1C—C2C—C22C | 164.5 (3) |
C1A—Si1A—C2A—C23A | −45.2 (3) | C1C—Si1C—C2C—C22C | −70.4 (3) |
O1A—Si1A—C2A—C21A | −161.4 (2) | O1C—Si1C—C2C—C23C | −72.7 (3) |
C3A—Si1A—C2A—C21A | −48.5 (3) | C3C—Si1C—C2C—C23C | 46.0 (3) |
C1A—Si1A—C2A—C21A | 76.8 (3) | C1C—Si1C—C2C—C23C | 171.1 (2) |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
O1—H1···Br1 | 0.69 (3) | 2.57 (4) | 3.256 (2) | 174 (4) |
O1A—H1A···Br1 | 0.69 (4) | 2.57 (4) | 3.257 (2) | 170 (4) |
O1B—H1B···Br1 | 0.72 (4) | 2.59 (4) | 3.293 (2) | 163 (4) |
O1C—H1C···Br1 | 0.73 (4) | 2.54 (4) | 3.263 (2) | 171 (5) |
O1W—H1WA···O1C | 0.84 | 1.85 | 2.637 (3) | 156 |
O1W—H1WB···O1i | 0.84 | 1.80 | 2.628 (3) | 169 |
O1W—H1WC···O1Wi | 0.84 | 1.60 | 2.437 (4) | 180 |
O2W—H2WA···O1A | 0.84 | 1.84 | 2.634 (3) | 156 |
O2W—H2WB···O1B | 0.84 | 1.85 | 2.639 (3) | 155 |
O2W—H2WC···O2Wii | 0.84 | 1.60 | 2.442 (4) | 180 |
Symmetry codes: (i) −x+1, −y+1, −z+1; (ii) −x, −y+1, −z+1. |
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