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The crystal structure of the title compound, [Y2(C10H8N2O4)2(C10H9N2O4)2(H2O)2][Y(C10H7N2O4)(H2O)5]2·6H2O, contains two independent molecular units, viz. a centrosymmetric dimeric [Y(C20H8N4O8)2(H2O)]2 unit and a single [Y(C10H7N2O4)(H2O)5] unit. Both YIII ions have coordination number 8, with distorted dodecahedra as coordination polyhedra. Numerous intermolecular hydrogen bonds link the molecular units and three additional independent water molecules into a three-dimensional network.
Supporting information
CCDC reference: 637281
Key indicators
- Single-crystal X-ray study
- T = 293 K
- Mean (C-C) = 0.008 Å
Some non-H atoms missing
- R factor = 0.044
- wR factor = 0.114
- Data-to-parameter ratio = 11.3
checkCIF/PLATON results
No syntax errors found
Alert level A
ABSMU01_ALERT_1_A The ratio of given/expected absorption coefficient lies
outside the range 0.90 <> 1.10
Calculated value of mu = 4.496
Value of mu given = 2.995
CHEMW01_ALERT_1_A The ratio of given/expected molecular weight as calculated
from the _chemical_formula_sum lies outside
the range 0.90 <> 1.10
Calculated formula weight = 1548.7986
Formula weight given = 1000.5000
Alert level B
PLAT061_ALERT_3_B Tmax/Tmin Range Test RR' too Large ............. 0.74
PLAT416_ALERT_2_B Short Intra D-H..H-D H5 .. H9 .. 1.28 Ang.
PLAT420_ALERT_2_B D-H Without Acceptor O20W - H20B ... ?
PLAT731_ALERT_1_B Bond Calc 0.86(5), Rep 0.849(10) ...... 5.00 su-Ra
O14W -H14B 1.555 1.555
PLAT731_ALERT_1_B Bond Calc 0.86(5), Rep 0.852(10) ...... 5.00 su-Ra
O15W -H15B 1.555 1.555
PLAT731_ALERT_1_B Bond Calc 0.85(5), Rep 0.851(10) ...... 5.00 su-Ra
O15W -H15A 1.555 1.555
PLAT731_ALERT_1_B Bond Calc 0.85(6), Rep 0.849(11) ...... 5.45 su-Ra
O16W -H16B 1.555 1.555
PLAT731_ALERT_1_B Bond Calc 0.85(5), Rep 0.847(10) ...... 5.00 su-Ra
O17W -H17A 1.555 1.555
PLAT731_ALERT_1_B Bond Calc 0.85(6), Rep 0.851(10) ...... 6.00 su-Ra
O17W -H17B 1.555 1.555
PLAT731_ALERT_1_B Bond Calc 0.84(5), Rep 0.845(10) ...... 5.00 su-Ra
O20W -H20A 1.555 1.555
PLAT735_ALERT_1_B D-H Calc 0.85(5), Rep 0.851(10) ...... 5.00 su-Ra
O15W -H15A 1.555 1.555
PLAT735_ALERT_1_B D-H Calc 0.85(6), Rep 0.851(10) ...... 6.00 su-Ra
O17W -H17B 1.555 1.555
PLAT735_ALERT_1_B D-H Calc 0.85(5), Rep 0.847(10) ...... 5.00 su-Ra
O17W -H17A 1.555 1.555
PLAT735_ALERT_1_B D-H Calc 0.85(6), Rep 0.849(11) ...... 5.45 su-Ra
O16W -H16B 1.555 1.555
PLAT735_ALERT_1_B D-H Calc 0.84(5), Rep 0.845(10) ...... 5.00 su-Ra
O20W -H20A 1.555 1.555
PLAT735_ALERT_1_B D-H Calc 0.86(5), Rep 0.852(10) ...... 5.00 su-Ra
O15W -H15B 1.555 1.555
PLAT735_ALERT_1_B D-H Calc 0.86(5), Rep 0.849(10) ...... 5.00 su-Ra
O14W -H14B 1.555 1.555
PLAT736_ALERT_1_B H...A Calc 1.89(6), Rep 1.892(14) ...... 4.29 su-Ra
H16B -O11 1.555 2.777
Alert level C
ABSTM02_ALERT_3_C The ratio of expected to reported Tmax/Tmin(RR') is < 0.90
Tmin and Tmax reported: 0.360 0.716
Tmin(prime) and Tmax expected: 0.240 0.384
RR(prime) = 0.804
Please check that your absorption correction is appropriate.
CHEMW01_ALERT_1_C The difference between the given and expected weight for
compound is greater 1 mass unit. Check that all hydrogen
atoms have been taken into account.
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ .... ?
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............ 0.50 Ratio
PLAT062_ALERT_4_C Rescale T(min) & T(max) by ..................... 0.54
PLAT154_ALERT_1_C The su's on the Cell Angles are Equal (x 10000) 200 Deg.
PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 2.84 Ratio
PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.19 Ratio
PLAT309_ALERT_2_C Single Bonded Oxygen (C-O .GT. 1.3 Ang) ........ O9
PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 8
PLAT414_ALERT_2_C Short Intra D-H..H-X H9 .. H19A .. 1.99 Ang.
PLAT417_ALERT_2_C Short Inter D-H..H-D H13A .. H20B .. 2.10 Ang.
PLAT417_ALERT_2_C Short Inter D-H..H-D H14B .. H21A .. 2.11 Ang.
PLAT480_ALERT_4_C Long H...A H-Bond Reported H16A .. O19W .. 2.67 Ang.
PLAT480_ALERT_4_C Long H...A H-Bond Reported H20B .. O10 .. 2.65 Ang.
PLAT731_ALERT_1_C Bond Calc 0.85(3), Rep 0.850(10) ...... 3.00 su-Ra
O14W -H14A 1.555 1.555
PLAT731_ALERT_1_C Bond Calc 0.85(4), Rep 0.851(10) ...... 4.00 su-Ra
O16W -H16A 1.555 1.555
PLAT731_ALERT_1_C Bond Calc 0.84(4), Rep 0.843(10) ...... 4.00 su-Ra
O13W -H13A 1.555 1.555
PLAT731_ALERT_1_C Bond Calc 0.85(3), Rep 0.846(10) ...... 3.00 su-Ra
O13W -H13B 1.555 1.555
PLAT731_ALERT_1_C Bond Calc 0.85(3), Rep 0.849(10) ...... 3.00 su-Ra
O18W -H18A 1.555 1.555
PLAT731_ALERT_1_C Bond Calc 0.85(3), Rep 0.848(10) ...... 3.00 su-Ra
O21W -H21B 1.555 1.555
PLAT731_ALERT_1_C Bond Calc 0.85(4), Rep 0.848(10) ...... 4.00 su-Ra
O20W -H20B 1.555 1.555
PLAT731_ALERT_1_C Bond Calc 0.85(4), Rep 0.851(10) ...... 4.00 su-Ra
O19W -H19D 1.555 1.555
PLAT731_ALERT_1_C Bond Calc 0.86(4), Rep 0.851(10) ...... 4.00 su-Ra
O19W -H19E 1.555 1.555
PLAT735_ALERT_1_C D-H Calc 0.86(4), Rep 0.851(10) ...... 4.00 su-Ra
O19W -H19E 1.555 1.555
PLAT735_ALERT_1_C D-H Calc 0.85(3), Rep 0.850(10) ...... 3.00 su-Ra
O14W -H14A 1.555 1.555
PLAT735_ALERT_1_C D-H Calc 0.85(3), Rep 0.846(10) ...... 3.00 su-Ra
O13W -H13B 1.555 1.555
PLAT735_ALERT_1_C D-H Calc 0.85(4), Rep 0.851(10) ...... 4.00 su-Ra
O19W -H19D 1.555 1.555
PLAT735_ALERT_1_C D-H Calc 0.84(4), Rep 0.843(10) ...... 4.00 su-Ra
O13W -H13A 1.555 1.555
PLAT735_ALERT_1_C D-H Calc 0.85(4), Rep 0.851(10) ...... 4.00 su-Ra
O16W -H16A 1.555 1.555
PLAT735_ALERT_1_C D-H Calc 0.85(4), Rep 0.851(10) ...... 4.00 su-Ra
O16W -H16A 1.555 1.555
PLAT735_ALERT_1_C D-H Calc 0.85(3), Rep 0.849(10) ...... 3.00 su-Ra
O18W -H18A 1.555 1.555
PLAT735_ALERT_1_C D-H Calc 0.85(3), Rep 0.848(10) ...... 3.00 su-Ra
O21W -H21B 1.555 1.555
PLAT735_ALERT_1_C D-H Calc 0.85(4), Rep 0.848(10) ...... 4.00 su-Ra
O20W -H20B 1.555 1.555
PLAT736_ALERT_1_C H...A Calc 1.93(5), Rep 1.93(2) ...... 2.50 su-Ra
H15A -O8 1.555 1.555
PLAT736_ALERT_1_C H...A Calc 1.87(6), Rep 1.863(17) ...... 3.53 su-Ra
H17B -O21W 1.555 1.555
PLAT736_ALERT_1_C H...A Calc 2.02(5), Rep 2.024(19) ...... 2.63 su-Ra
H17A -O20W 1.555 1.555
PLAT736_ALERT_1_C H...A Calc 2.22(4), Rep 2.224(19) ...... 2.11 su-Ra
H14A -O18W 1.555 1.655
PLAT736_ALERT_1_C H...A Calc 1.84(3), Rep 1.838(14) ...... 2.14 su-Ra
H13B -O19W 1.555 1.656
PLAT736_ALERT_1_C H...A Calc 1.92(4), Rep 1.914(14) ...... 2.86 su-Ra
H13A -O20W 1.555 1.655
PLAT736_ALERT_1_C H...A Calc 2.19(5), Rep 2.19(2) ...... 2.50 su-Ra
H16A -O4 1.555 1.655
PLAT736_ALERT_1_C H...A Calc 1.87(3), Rep 1.871(14) ...... 2.14 su-Ra
H18A -O5 1.555 2.566
PLAT736_ALERT_1_C H...A Calc 1.92(5), Rep 1.917(13) ...... 3.85 su-Ra
H15B -O3 1.555 1.655
PLAT736_ALERT_1_C H...A Calc 1.87(5), Rep 1.871(16) ...... 3.12 su-Ra
H14B -O21W 1.555 1.655
Alert level G
FORMU01_ALERT_2_G There is a discrepancy between the atom counts in the
_chemical_formula_sum and the formula from the _atom_site* data.
Atom count from _chemical_formula_sum:C50 H61 N10 O30 Y3
Atom count from the _atom_site data: C30 H42 N6 O21 Y2
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 0.536
Tmax scaled 0.384 Tmin scaled 0.193
CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected.
CELLZ01_ALERT_1_G ALERT: Large difference may be due to a
symmetry error - see SYMMG tests
From the CIF: _cell_formula_units_Z 2
From the CIF: _chemical_formula_sum C50 H61 N10 O30 Y3
TEST: Compare cell contents of formula and atom_site data
atom Z*formula cif sites diff
C 100.00 60.00 40.00
H 122.00 84.00 38.00
N 20.00 12.00 8.00
O 60.00 42.00 18.00
Y 6.00 4.00 2.00
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K
PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature . 293 K
2 ALERT level A = In general: serious problem
18 ALERT level B = Potentially serious problem
45 ALERT level C = Check and explain
6 ALERT level G = General alerts; check
55 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
8 ALERT type 2 Indicator that the structure model may be wrong or deficient
5 ALERT type 3 Indicator that the structure quality may be low
3 ALERT type 4 Improvement, methodology, query or suggestion
0 ALERT type 5 Informative message, check
Data collection: SMART (Bruker, 2002); cell refinement: SAINT (Bruker, 2002); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Bruker, 2002); software used to prepare material for publication: SHELXTL.
Bis[µ-2-(2-oxidobenzoylhydrazono)propanoato]bis{aqua[2-(2-
hydroxybenzoylhydrazono)propanoato]yttrium(III)}
bis{pentaaqua[2-(2-oxidobenzoylhydrazono)propanoato(3-)]yttrium(III)}
hexahydrate
top
Crystal data top
[Y2(C10H8N2O4)2(C10H9N2O4)2(H2O)2][Y(C10H7N2O4)(H2O)5]2·6H2O | Z = 2 |
Mr = 2001.00 | F(000) = 1020 |
Triclinic, P1 | Dx = 1.672 Mg m−3 |
Hall symbol: -P 1 | Mo Kα radiation, λ = 0.71073 Å |
a = 7.7484 (10) Å | Cell parameters from 2560 reflections |
b = 14.746 (2) Å | θ = 2.3–24.0° |
c = 17.980 (3) Å | µ = 3.00 mm−1 |
α = 102.128 (2)° | T = 293 K |
β = 97.981 (2)° | Prism, yellow |
γ = 90.351 (2)° | 0.46 × 0.39 × 0.32 mm |
V = 1987.7 (5) Å3 | |
Data collection top
Bruker SMART CCD area-detector diffractometer | 6874 independent reflections |
Radiation source: fine-focus sealed tube | 4815 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.029 |
φ and ω scans | θmax = 25.0°, θmin = 1.4° |
Absorption correction: multi-scan (SADABS; Bruker, 2000) | h = −8→9 |
Tmin = 0.360, Tmax = 0.716 | k = −12→17 |
9888 measured reflections | l = −21→18 |
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)] = 0.044 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.114 | H atoms treated by a mixture of independent and constrained refinement |
S = 1.01 | w = 1/[σ2(Fo2) + (0.0558P)2 + 0.4536P] where P = (Fo2 + 2Fc2)/3 |
6874 reflections | (Δ/σ)max = 0.004 |
608 parameters | Δρmax = 0.72 e Å−3 |
18 restraints | Δρmin = −0.51 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 | |
Y1 | −0.01831 (6) | 0.81966 (3) | 0.58899 (3) | 0.02072 (14) | |
O7 | 0.2519 (4) | 0.8062 (2) | 0.66442 (18) | 0.0259 (8) | |
O3 | −0.0520 (4) | 0.9188 (2) | 0.70644 (18) | 0.0260 (8) | |
O8 | 0.5147 (4) | 0.7463 (2) | 0.6768 (2) | 0.0332 (9) | |
O6 | −0.1559 (4) | 0.7164 (2) | 0.4826 (2) | 0.0331 (9) | |
N2 | 0.1009 (5) | 0.9824 (2) | 0.6081 (2) | 0.0217 (9) | |
O2 | 0.1466 (4) | 0.8498 (2) | 0.49721 (19) | 0.0288 (8) | |
N4 | 0.1451 (5) | 0.6792 (2) | 0.5433 (2) | 0.0228 (9) | |
N3 | 0.0712 (5) | 0.6187 (3) | 0.4776 (2) | 0.0291 (10) | |
H9 | 0.1217 | 0.5706 | 0.4558 | 0.035* | |
C20 | 0.3640 (6) | 0.7458 (3) | 0.6438 (3) | 0.0251 (11) | |
C17 | −0.0865 (6) | 0.6427 (3) | 0.4515 (3) | 0.0263 (12) | |
C18 | 0.3035 (6) | 0.6721 (3) | 0.5722 (3) | 0.0261 (11) | |
Y2 | 0.84428 (6) | 0.81679 (3) | 0.90987 (3) | 0.02484 (14) | |
O11 | 0.7827 (4) | 0.9014 (2) | 1.0269 (2) | 0.0353 (9) | |
O10 | 0.8583 (5) | 0.6604 (2) | 0.8692 (2) | 0.0394 (9) | |
N6 | 0.7656 (5) | 0.7234 (3) | 0.9986 (2) | 0.0283 (10) | |
C27 | 0.8181 (6) | 0.6031 (3) | 0.9088 (3) | 0.0298 (12) | |
C26 | 0.8356 (6) | 0.5033 (3) | 0.8794 (3) | 0.0303 (12) | |
C25 | 0.8946 (7) | 0.4723 (4) | 0.8091 (3) | 0.0397 (14) | |
H25 | 0.9224 | 0.5156 | 0.7814 | 0.048* | |
C22 | 0.8138 (8) | 0.3433 (4) | 0.8893 (4) | 0.0484 (16) | |
H22 | 0.7863 | 0.2989 | 0.9161 | 0.058* | |
C21 | 0.7955 (7) | 0.4364 (4) | 0.9205 (3) | 0.0416 (14) | |
C23 | 0.8717 (8) | 0.3156 (4) | 0.8200 (4) | 0.0525 (17) | |
H23 | 0.8833 | 0.2528 | 0.8001 | 0.063* | |
C24 | 0.9129 (8) | 0.3801 (4) | 0.7794 (4) | 0.0517 (17) | |
H24 | 0.9528 | 0.3612 | 0.7323 | 0.062* | |
O9 | 0.7359 (6) | 0.4611 (3) | 0.9892 (2) | 0.0592 (13) | |
N5 | 0.7672 (5) | 0.6274 (3) | 0.9775 (2) | 0.0315 (10) | |
O12 | 0.6600 (5) | 0.9099 (2) | 1.1333 (2) | 0.0428 (10) | |
C28 | 0.7122 (6) | 0.7610 (3) | 1.0625 (3) | 0.0296 (12) | |
C30 | 0.7166 (6) | 0.8657 (3) | 1.0759 (3) | 0.0302 (12) | |
O4 | −0.0548 (5) | 1.0613 (2) | 0.7791 (2) | 0.0428 (10) | |
C10 | −0.0202 (6) | 1.0067 (3) | 0.7220 (3) | 0.0245 (11) | |
C11 | −0.1177 (7) | 0.4931 (3) | 0.3506 (3) | 0.0313 (12) | |
C16 | −0.1814 (6) | 0.5802 (3) | 0.3841 (3) | 0.0313 (12) | |
C8 | 0.0689 (6) | 1.0457 (3) | 0.6649 (3) | 0.0232 (11) | |
C9 | 0.1030 (6) | 1.1475 (3) | 0.6765 (3) | 0.0316 (13) | |
H9A | 0.1539 | 1.1605 | 0.6339 | 0.047* | |
H9B | 0.1820 | 1.1689 | 0.7232 | 0.047* | |
H9C | −0.0047 | 1.1789 | 0.6799 | 0.047* | |
C29 | 0.6518 (8) | 0.7098 (4) | 1.1174 (3) | 0.0464 (16) | |
H29A | 0.5781 | 0.6576 | 1.0896 | 0.070* | |
H29B | 0.5874 | 0.7503 | 1.1518 | 0.070* | |
H29C | 0.7508 | 0.6884 | 1.1465 | 0.070* | |
C12 | −0.2217 (7) | 0.4360 (4) | 0.2888 (3) | 0.0411 (14) | |
H12 | −0.1815 | 0.3787 | 0.2667 | 0.049* | |
C19 | 0.4284 (7) | 0.6006 (4) | 0.5418 (3) | 0.0483 (17) | |
H19A | 0.3673 | 0.5551 | 0.5001 | 0.073* | |
H19B | 0.4775 | 0.5708 | 0.5820 | 0.073* | |
H19C | 0.5200 | 0.6304 | 0.5237 | 0.073* | |
C14 | −0.4441 (8) | 0.5486 (5) | 0.2910 (4) | 0.063 (2) | |
H14 | −0.5516 | 0.5672 | 0.2705 | 0.076* | |
C13 | −0.3809 (8) | 0.4624 (4) | 0.2602 (4) | 0.0594 (19) | |
H13 | −0.4485 | 0.4225 | 0.2195 | 0.071* | |
C15 | −0.3443 (7) | 0.6054 (4) | 0.3523 (3) | 0.0480 (16) | |
H15 | −0.3864 | 0.6626 | 0.3733 | 0.058* | |
O14W | 1.0548 (5) | 0.7798 (3) | 0.8203 (2) | 0.0341 (9) | |
O15W | 0.7233 (5) | 0.8613 (3) | 0.7956 (2) | 0.0324 (8) | |
O5 | 0.0402 (5) | 0.4658 (2) | 0.3760 (2) | 0.0374 (9) | |
H5 | 0.0653 | 0.4883 | 0.4221 | 0.056* | |
O16W | 0.9624 (5) | 0.9641 (3) | 0.9110 (2) | 0.0380 (9) | |
O13W | 1.1187 (5) | 0.8166 (3) | 0.9811 (2) | 0.0411 (9) | |
N1 | 0.1824 (5) | 1.0022 (2) | 0.5502 (2) | 0.0225 (9) | |
H1 | 0.2157 | 1.0576 | 0.5493 | 0.027* | |
O17W | 0.5394 (5) | 0.7912 (3) | 0.8869 (3) | 0.0462 (10) | |
C6 | 0.3023 (6) | 0.9418 (3) | 0.4335 (3) | 0.0242 (11) | |
C7 | 0.2068 (6) | 0.9274 (3) | 0.4940 (3) | 0.0224 (11) | |
C1 | 0.3267 (6) | 1.0294 (3) | 0.4160 (3) | 0.0224 (11) | |
C2 | 0.4239 (6) | 1.0327 (3) | 0.3556 (3) | 0.0288 (12) | |
H2 | 0.4495 | 1.0899 | 0.3448 | 0.035* | |
C5 | 0.3630 (6) | 0.8608 (3) | 0.3879 (3) | 0.0309 (12) | |
H5A | 0.3428 | 0.8031 | 0.3988 | 0.037* | |
C3 | 0.4815 (6) | 0.9536 (4) | 0.3123 (3) | 0.0326 (13) | |
H3 | 0.5418 | 0.9579 | 0.2718 | 0.039* | |
C4 | 0.4508 (6) | 0.8671 (4) | 0.3282 (3) | 0.0351 (13) | |
H4 | 0.4897 | 0.8138 | 0.2985 | 0.042* | |
O1 | 0.2572 (4) | 1.1047 (2) | 0.45148 (18) | 0.0252 (8) | |
O18W | −0.1344 (5) | 0.7136 (2) | 0.6560 (2) | 0.0313 (8) | |
O21W | 0.3194 (5) | 0.8995 (3) | 0.8174 (2) | 0.0342 (9) | |
O20W | 0.2926 (6) | 0.6643 (3) | 0.9170 (3) | 0.0458 (10) | |
H14B | 1.128 (6) | 0.822 (3) | 0.817 (3) | 0.06 (2)* | |
H15B | 0.785 (6) | 0.879 (4) | 0.765 (3) | 0.054 (19)* | |
H20A | 0.314 (8) | 0.630 (3) | 0.949 (3) | 0.06 (2)* | |
H20B | 0.201 (5) | 0.642 (4) | 0.887 (3) | 0.06 (2)* | |
H21A | 0.319 (7) | 0.885 (3) | 0.7694 (8) | 0.038 (17)* | |
H21B | 0.325 (7) | 0.9577 (9) | 0.835 (3) | 0.044 (18)* | |
H18B | −0.243 (2) | 0.717 (4) | 0.658 (4) | 0.06 (2)* | |
H18A | −0.115 (7) | 0.6562 (11) | 0.644 (3) | 0.048 (18)* | |
H16A | 0.941 (8) | 0.981 (4) | 0.8683 (19) | 0.07 (2)* | |
H16B | 1.039 (7) | 1.006 (4) | 0.934 (4) | 0.11 (3)* | |
H13A | 1.166 (7) | 0.767 (2) | 0.964 (3) | 0.06 (2)* | |
O19W | 0.2921 (6) | 0.8859 (4) | 0.1214 (3) | 0.0628 (13) | |
H19D | 0.396 (4) | 0.897 (5) | 0.115 (4) | 0.10 (3)* | |
H13B | 1.165 (6) | 0.842 (3) | 1.0261 (13) | 0.047 (19)* | |
H14A | 1.008 (10) | 0.767 (6) | 0.7735 (16) | 0.15 (4)* | |
H17A | 0.475 (6) | 0.757 (3) | 0.905 (3) | 0.052 (19)* | |
H17B | 0.473 (7) | 0.821 (4) | 0.860 (3) | 0.08 (3)* | |
H15A | 0.640 (5) | 0.832 (4) | 0.764 (3) | 0.07 (2)* | |
H19E | 0.273 (14) | 0.894 (7) | 0.168 (2) | 0.19 (5)* | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Y1 | 0.0219 (3) | 0.0174 (2) | 0.0224 (3) | 0.00523 (18) | 0.0051 (2) | 0.00181 (19) |
O7 | 0.0227 (17) | 0.0237 (18) | 0.029 (2) | 0.0095 (14) | 0.0032 (15) | 0.0000 (14) |
O3 | 0.0289 (19) | 0.0269 (19) | 0.0230 (19) | 0.0032 (14) | 0.0080 (15) | 0.0045 (15) |
O8 | 0.0234 (19) | 0.033 (2) | 0.037 (2) | 0.0064 (15) | −0.0026 (17) | −0.0027 (16) |
O6 | 0.0307 (19) | 0.0249 (19) | 0.037 (2) | 0.0141 (15) | −0.0025 (17) | −0.0037 (16) |
N2 | 0.019 (2) | 0.026 (2) | 0.021 (2) | 0.0086 (16) | 0.0034 (17) | 0.0042 (18) |
O2 | 0.039 (2) | 0.0203 (18) | 0.031 (2) | 0.0066 (15) | 0.0163 (16) | 0.0052 (15) |
N4 | 0.028 (2) | 0.016 (2) | 0.023 (2) | 0.0078 (17) | 0.0009 (18) | 0.0020 (17) |
N3 | 0.031 (2) | 0.021 (2) | 0.029 (3) | 0.0090 (18) | 0.001 (2) | −0.0060 (18) |
C20 | 0.028 (3) | 0.021 (3) | 0.026 (3) | 0.000 (2) | 0.004 (2) | 0.005 (2) |
C17 | 0.031 (3) | 0.021 (3) | 0.028 (3) | 0.001 (2) | 0.007 (2) | 0.005 (2) |
C18 | 0.028 (3) | 0.021 (3) | 0.029 (3) | 0.006 (2) | 0.009 (2) | 0.001 (2) |
Y2 | 0.0277 (3) | 0.0210 (3) | 0.0258 (3) | 0.0017 (2) | 0.0054 (2) | 0.0039 (2) |
O11 | 0.044 (2) | 0.0257 (19) | 0.034 (2) | −0.0003 (16) | 0.0116 (18) | −0.0021 (16) |
O10 | 0.061 (3) | 0.023 (2) | 0.036 (2) | 0.0013 (17) | 0.020 (2) | 0.0036 (16) |
N6 | 0.036 (2) | 0.022 (2) | 0.026 (3) | 0.0014 (18) | 0.008 (2) | 0.0019 (18) |
C27 | 0.032 (3) | 0.025 (3) | 0.034 (3) | 0.001 (2) | 0.006 (2) | 0.008 (2) |
C26 | 0.031 (3) | 0.024 (3) | 0.035 (3) | 0.004 (2) | 0.009 (2) | 0.003 (2) |
C25 | 0.046 (3) | 0.029 (3) | 0.046 (4) | 0.000 (3) | 0.015 (3) | 0.006 (3) |
C22 | 0.069 (4) | 0.020 (3) | 0.062 (4) | 0.010 (3) | 0.022 (4) | 0.014 (3) |
C21 | 0.042 (3) | 0.039 (3) | 0.048 (4) | 0.004 (3) | 0.012 (3) | 0.016 (3) |
C23 | 0.060 (4) | 0.026 (3) | 0.072 (5) | 0.008 (3) | 0.024 (4) | −0.001 (3) |
C24 | 0.070 (4) | 0.032 (3) | 0.053 (4) | 0.005 (3) | 0.028 (4) | −0.002 (3) |
O9 | 0.104 (4) | 0.035 (2) | 0.047 (3) | 0.006 (2) | 0.039 (3) | 0.0103 (19) |
N5 | 0.040 (3) | 0.021 (2) | 0.035 (3) | 0.0052 (19) | 0.011 (2) | 0.0053 (19) |
O12 | 0.051 (2) | 0.039 (2) | 0.037 (2) | −0.0006 (18) | 0.022 (2) | −0.0058 (18) |
C28 | 0.029 (3) | 0.030 (3) | 0.030 (3) | −0.002 (2) | 0.006 (2) | 0.004 (2) |
C30 | 0.031 (3) | 0.028 (3) | 0.029 (3) | −0.002 (2) | 0.004 (2) | 0.002 (2) |
O4 | 0.049 (2) | 0.040 (2) | 0.034 (2) | 0.0003 (18) | 0.0229 (19) | −0.0133 (18) |
C10 | 0.019 (2) | 0.027 (3) | 0.026 (3) | 0.007 (2) | 0.003 (2) | 0.002 (2) |
C11 | 0.034 (3) | 0.027 (3) | 0.030 (3) | 0.000 (2) | 0.003 (2) | 0.000 (2) |
C16 | 0.031 (3) | 0.031 (3) | 0.029 (3) | 0.005 (2) | 0.000 (2) | 0.000 (2) |
C8 | 0.020 (2) | 0.026 (3) | 0.021 (3) | 0.005 (2) | 0.002 (2) | −0.001 (2) |
C9 | 0.038 (3) | 0.021 (3) | 0.032 (3) | 0.003 (2) | 0.009 (3) | −0.005 (2) |
C29 | 0.066 (4) | 0.037 (3) | 0.041 (4) | −0.003 (3) | 0.026 (3) | 0.007 (3) |
C12 | 0.045 (4) | 0.033 (3) | 0.037 (4) | 0.003 (3) | 0.002 (3) | −0.009 (3) |
C19 | 0.032 (3) | 0.047 (4) | 0.050 (4) | 0.016 (3) | −0.005 (3) | −0.018 (3) |
C14 | 0.048 (4) | 0.066 (5) | 0.054 (5) | 0.015 (3) | −0.022 (3) | −0.015 (4) |
C13 | 0.054 (4) | 0.058 (4) | 0.048 (4) | −0.006 (3) | −0.011 (3) | −0.017 (3) |
C15 | 0.046 (4) | 0.040 (3) | 0.046 (4) | 0.010 (3) | −0.007 (3) | −0.007 (3) |
O14W | 0.036 (2) | 0.033 (2) | 0.035 (2) | −0.0026 (17) | 0.0113 (19) | 0.0066 (18) |
O15W | 0.028 (2) | 0.043 (2) | 0.028 (2) | −0.0020 (17) | 0.0029 (18) | 0.0115 (18) |
O5 | 0.042 (2) | 0.027 (2) | 0.036 (2) | 0.0114 (17) | 0.0036 (18) | −0.0079 (17) |
O16W | 0.050 (3) | 0.029 (2) | 0.032 (3) | −0.0048 (18) | −0.004 (2) | 0.0072 (19) |
O13W | 0.041 (2) | 0.045 (3) | 0.033 (3) | 0.012 (2) | 0.000 (2) | 0.002 (2) |
N1 | 0.025 (2) | 0.018 (2) | 0.025 (2) | 0.0043 (16) | 0.0069 (18) | 0.0050 (17) |
O17W | 0.026 (2) | 0.060 (3) | 0.060 (3) | −0.003 (2) | 0.002 (2) | 0.034 (2) |
C6 | 0.021 (3) | 0.025 (3) | 0.027 (3) | 0.005 (2) | 0.005 (2) | 0.003 (2) |
C7 | 0.017 (2) | 0.024 (3) | 0.027 (3) | 0.007 (2) | 0.004 (2) | 0.008 (2) |
C1 | 0.019 (2) | 0.025 (3) | 0.023 (3) | 0.004 (2) | −0.002 (2) | 0.008 (2) |
C2 | 0.024 (3) | 0.033 (3) | 0.032 (3) | 0.002 (2) | 0.004 (2) | 0.012 (2) |
C5 | 0.038 (3) | 0.027 (3) | 0.030 (3) | 0.011 (2) | 0.012 (3) | 0.005 (2) |
C3 | 0.021 (3) | 0.051 (4) | 0.027 (3) | 0.004 (2) | 0.006 (2) | 0.008 (3) |
C4 | 0.031 (3) | 0.038 (3) | 0.036 (3) | 0.013 (2) | 0.016 (3) | 0.002 (3) |
O1 | 0.0232 (18) | 0.0224 (18) | 0.028 (2) | 0.0050 (14) | 0.0010 (15) | 0.0028 (14) |
O18W | 0.031 (2) | 0.023 (2) | 0.041 (2) | 0.0024 (17) | 0.0129 (18) | 0.0043 (17) |
O21W | 0.037 (2) | 0.032 (2) | 0.031 (3) | 0.0001 (17) | 0.0058 (19) | 0.0017 (19) |
O20W | 0.048 (3) | 0.043 (3) | 0.051 (3) | 0.005 (2) | 0.013 (2) | 0.016 (2) |
O19W | 0.050 (3) | 0.092 (4) | 0.041 (3) | −0.007 (3) | 0.012 (2) | −0.002 (3) |
Geometric parameters (Å, º) top
Y1—O1i | 2.279 (3) | C11—C16 | 1.422 (7) |
Y1—O6 | 2.303 (3) | C16—C15 | 1.397 (7) |
Y1—O2 | 2.333 (3) | C8—C9 | 1.489 (6) |
Y1—O3 | 2.351 (3) | C9—H9A | 0.9600 |
Y1—O7 | 2.365 (3) | C9—H9B | 0.9600 |
Y1—O18W | 2.404 (4) | C9—H9C | 0.9600 |
Y1—N4 | 2.485 (3) | C29—H29A | 0.9600 |
Y1—N2 | 2.504 (4) | C29—H29B | 0.9600 |
O7—C20 | 1.283 (5) | C29—H29C | 0.9600 |
O3—C10 | 1.281 (5) | C12—C13 | 1.361 (8) |
O8—C20 | 1.233 (6) | C12—H12 | 0.9300 |
O6—C17 | 1.272 (5) | C19—H19A | 0.9600 |
N2—C8 | 1.283 (5) | C19—H19B | 0.9600 |
N2—N1 | 1.370 (5) | C19—H19C | 0.9600 |
O2—C7 | 1.248 (5) | C14—C15 | 1.371 (8) |
N4—C18 | 1.279 (6) | C14—C13 | 1.397 (8) |
N4—N3 | 1.372 (5) | C14—H14 | 0.9300 |
N3—C17 | 1.325 (6) | C13—H13 | 0.9300 |
N3—H9 | 0.8600 | C15—H15 | 0.9300 |
C20—C18 | 1.516 (6) | O14W—H14B | 0.849 (10) |
C17—C16 | 1.460 (7) | O14W—H14A | 0.850 (10) |
C18—C19 | 1.504 (6) | O15W—H15B | 0.852 (10) |
Y2—O10 | 2.276 (3) | O15W—H15A | 0.851 (10) |
Y2—O11 | 2.323 (3) | O5—H5 | 0.8200 |
Y2—O13W | 2.325 (4) | O16W—H16A | 0.851 (10) |
Y2—O16W | 2.347 (4) | O16W—H16B | 0.849 (11) |
Y2—O17W | 2.355 (4) | O13W—H13A | 0.843 (10) |
Y2—O15W | 2.361 (4) | O13W—H13B | 0.846 (10) |
Y2—O14W | 2.434 (4) | N1—C7 | 1.363 (5) |
Y2—N6 | 2.449 (4) | N1—H1 | 0.8600 |
O11—C30 | 1.278 (6) | O17W—H17A | 0.847 (10) |
O10—C27 | 1.276 (6) | O17W—H17B | 0.851 (10) |
N6—C28 | 1.290 (6) | C6—C1 | 1.410 (6) |
N6—N5 | 1.387 (5) | C6—C5 | 1.422 (6) |
C27—N5 | 1.328 (6) | C6—C7 | 1.447 (6) |
C27—C26 | 1.470 (6) | C1—O1 | 1.317 (5) |
C26—C25 | 1.391 (7) | C1—C2 | 1.414 (6) |
C26—C21 | 1.407 (7) | C2—C3 | 1.374 (7) |
C25—C24 | 1.369 (7) | C2—H2 | 0.9300 |
C25—H25 | 0.9300 | C5—C4 | 1.366 (6) |
C22—C23 | 1.366 (8) | C5—H5A | 0.9300 |
C22—C21 | 1.386 (7) | C3—C4 | 1.392 (7) |
C22—H22 | 0.9300 | C3—H3 | 0.9300 |
C21—O9 | 1.358 (6) | C4—H4 | 0.9300 |
C23—C24 | 1.374 (8) | O1—Y1i | 2.279 (3) |
C23—H23 | 0.9300 | O18W—H18B | 0.847 (10) |
C24—H24 | 0.9300 | O18W—H18A | 0.849 (10) |
O12—C30 | 1.236 (5) | O21W—H21A | 0.845 (10) |
C28—C29 | 1.484 (7) | O21W—H21B | 0.848 (10) |
C28—C30 | 1.511 (7) | O20W—H20A | 0.845 (10) |
O4—C10 | 1.227 (5) | O20W—H20B | 0.848 (10) |
C10—C8 | 1.517 (6) | O19W—H19D | 0.851 (10) |
C11—O5 | 1.340 (6) | O19W—H19E | 0.851 (10) |
C11—C12 | 1.394 (7) | | |
| | | |
O1i—Y1—O6 | 75.96 (11) | C24—C23—H23 | 119.8 |
O1i—Y1—O2 | 95.52 (11) | C25—C24—C23 | 119.3 (6) |
O6—Y1—O2 | 80.59 (12) | C25—C24—H24 | 120.4 |
O1i—Y1—O3 | 80.96 (11) | C23—C24—H24 | 120.4 |
O6—Y1—O3 | 145.73 (11) | C27—N5—N6 | 109.3 (4) |
O2—Y1—O3 | 127.05 (11) | N6—C28—C29 | 125.4 (4) |
O1i—Y1—O7 | 155.11 (11) | N6—C28—C30 | 112.0 (4) |
O6—Y1—O7 | 128.57 (11) | C29—C28—C30 | 122.6 (4) |
O2—Y1—O7 | 85.96 (12) | O12—C30—O11 | 125.2 (5) |
O3—Y1—O7 | 78.43 (11) | O12—C30—C28 | 118.4 (5) |
O1i—Y1—O18W | 103.40 (12) | O11—C30—C28 | 116.4 (4) |
O6—Y1—O18W | 82.60 (13) | O4—C10—O3 | 125.5 (4) |
O2—Y1—O18W | 150.75 (11) | O4—C10—C8 | 117.7 (4) |
O3—Y1—O18W | 78.48 (11) | O3—C10—C8 | 116.9 (4) |
O7—Y1—O18W | 86.03 (12) | O5—C11—C12 | 119.6 (4) |
O1i—Y1—N4 | 139.36 (12) | O5—C11—C16 | 121.6 (4) |
O6—Y1—N4 | 64.18 (12) | C12—C11—C16 | 118.7 (5) |
O2—Y1—N4 | 71.30 (12) | C15—C16—C11 | 118.2 (5) |
O3—Y1—N4 | 137.96 (12) | C15—C16—C17 | 118.9 (4) |
O7—Y1—N4 | 64.47 (11) | C11—C16—C17 | 122.8 (5) |
O18W—Y1—N4 | 79.86 (12) | N2—C8—C9 | 127.2 (4) |
O1i—Y1—N2 | 77.79 (11) | N2—C8—C10 | 112.3 (4) |
O6—Y1—N2 | 132.58 (12) | C9—C8—C10 | 120.4 (4) |
O2—Y1—N2 | 63.47 (11) | C8—C9—H9A | 109.5 |
O3—Y1—N2 | 64.20 (11) | C8—C9—H9B | 109.5 |
O7—Y1—N2 | 80.76 (11) | H9A—C9—H9B | 109.5 |
O18W—Y1—N2 | 142.14 (12) | C8—C9—H9C | 109.5 |
N4—Y1—N2 | 124.05 (12) | H9A—C9—H9C | 109.5 |
C20—O7—Y1 | 123.8 (3) | H9B—C9—H9C | 109.5 |
C10—O3—Y1 | 124.3 (3) | C28—C29—H29A | 109.5 |
C17—O6—Y1 | 123.0 (3) | C28—C29—H29B | 109.5 |
C8—N2—N1 | 122.1 (4) | H29A—C29—H29B | 109.5 |
C8—N2—Y1 | 121.1 (3) | C28—C29—H29C | 109.5 |
N1—N2—Y1 | 116.3 (2) | H29A—C29—H29C | 109.5 |
C7—O2—Y1 | 125.9 (3) | H29B—C29—H29C | 109.5 |
C18—N4—N3 | 121.0 (4) | C13—C12—C11 | 121.2 (5) |
C18—N4—Y1 | 120.6 (3) | C13—C12—H12 | 119.4 |
N3—N4—Y1 | 117.3 (3) | C11—C12—H12 | 119.4 |
C17—N3—N4 | 112.6 (4) | C18—C19—H19A | 109.5 |
C17—N3—H9 | 123.7 | C18—C19—H19B | 109.5 |
N4—N3—H9 | 123.7 | H19A—C19—H19B | 109.5 |
O8—C20—O7 | 124.5 (4) | C18—C19—H19C | 109.5 |
O8—C20—C18 | 119.7 (4) | H19A—C19—H19C | 109.5 |
O7—C20—C18 | 115.8 (4) | H19B—C19—H19C | 109.5 |
O6—C17—N3 | 122.8 (4) | C15—C14—C13 | 118.6 (6) |
O6—C17—C16 | 120.1 (4) | C15—C14—H14 | 120.7 |
N3—C17—C16 | 117.2 (4) | C13—C14—H14 | 120.7 |
N4—C18—C19 | 126.6 (4) | C12—C13—C14 | 121.0 (5) |
N4—C18—C20 | 113.7 (4) | C12—C13—H13 | 119.5 |
C19—C18—C20 | 119.6 (4) | C14—C13—H13 | 119.5 |
O10—Y2—O11 | 129.25 (12) | C14—C15—C16 | 122.2 (5) |
O10—Y2—O13W | 88.42 (14) | C14—C15—H15 | 118.9 |
O11—Y2—O13W | 81.58 (13) | C16—C15—H15 | 118.9 |
O10—Y2—O16W | 146.91 (14) | Y2—O14W—H14B | 119 (4) |
O11—Y2—O16W | 78.54 (13) | Y2—O14W—H14A | 113 (6) |
O13W—Y2—O16W | 77.46 (15) | H14B—O14W—H14A | 98 (7) |
O10—Y2—O17W | 85.81 (15) | Y2—O15W—H15B | 123 (4) |
O11—Y2—O17W | 82.21 (14) | Y2—O15W—H15A | 124 (4) |
O13W—Y2—O17W | 153.54 (15) | H15B—O15W—H15A | 101 (5) |
O16W—Y2—O17W | 119.34 (15) | C11—O5—H5 | 109.5 |
O10—Y2—O15W | 101.64 (13) | Y2—O16W—H16A | 114 (5) |
O11—Y2—O15W | 119.07 (13) | Y2—O16W—H16B | 145 (6) |
O13W—Y2—O15W | 137.38 (14) | H16A—O16W—H16B | 99 (7) |
O16W—Y2—O15W | 71.75 (14) | Y2—O13W—H13A | 108 (4) |
O17W—Y2—O15W | 69.06 (14) | Y2—O13W—H13B | 135 (4) |
O10—Y2—O14W | 69.26 (12) | H13A—O13W—H13B | 112 (6) |
O11—Y2—O14W | 147.76 (13) | C7—N1—N2 | 115.0 (4) |
O13W—Y2—O14W | 72.04 (14) | C7—N1—H1 | 122.5 |
O16W—Y2—O14W | 77.91 (13) | N2—N1—H1 | 122.5 |
O17W—Y2—O14W | 128.86 (15) | Y2—O17W—H17A | 130 (4) |
O15W—Y2—O14W | 73.22 (13) | Y2—O17W—H17B | 122 (5) |
O10—Y2—N6 | 64.38 (12) | H17A—O17W—H17B | 108 (6) |
O11—Y2—N6 | 64.99 (12) | C1—C6—C5 | 120.3 (4) |
O13W—Y2—N6 | 82.17 (14) | C1—C6—C7 | 123.3 (4) |
O16W—Y2—N6 | 140.36 (14) | C5—C6—C7 | 116.3 (4) |
O17W—Y2—N6 | 72.05 (14) | O2—C7—N1 | 118.7 (4) |
O15W—Y2—N6 | 139.52 (13) | O2—C7—C6 | 123.0 (4) |
O14W—Y2—N6 | 126.96 (13) | N1—C7—C6 | 118.3 (4) |
C30—O11—Y2 | 123.8 (3) | O1—C1—C6 | 122.4 (4) |
C27—O10—Y2 | 122.5 (3) | O1—C1—C2 | 120.7 (4) |
C28—N6—N5 | 118.9 (4) | C6—C1—C2 | 116.9 (4) |
C28—N6—Y2 | 121.6 (3) | C3—C2—C1 | 121.7 (5) |
N5—N6—Y2 | 119.3 (3) | C3—C2—H2 | 119.1 |
O10—C27—N5 | 124.4 (4) | C1—C2—H2 | 119.1 |
O10—C27—C26 | 119.1 (4) | C4—C5—C6 | 120.6 (5) |
N5—C27—C26 | 116.3 (4) | C4—C5—H5A | 119.7 |
C25—C26—C21 | 117.9 (5) | C6—C5—H5A | 119.7 |
C25—C26—C27 | 120.0 (5) | C2—C3—C4 | 120.8 (5) |
C21—C26—C27 | 122.1 (5) | C2—C3—H3 | 119.6 |
C24—C25—C26 | 122.1 (5) | C4—C3—H3 | 119.6 |
C24—C25—H25 | 119.0 | C5—C4—C3 | 119.6 (5) |
C26—C25—H25 | 119.0 | C5—C4—H4 | 120.2 |
C23—C22—C21 | 121.1 (5) | C3—C4—H4 | 120.2 |
C23—C22—H22 | 119.5 | C1—O1—Y1i | 129.7 (3) |
C21—C22—H22 | 119.5 | Y1—O18W—H18B | 114 (4) |
O9—C21—C22 | 119.3 (5) | Y1—O18W—H18A | 120 (4) |
O9—C21—C26 | 121.4 (5) | H18B—O18W—H18A | 106 (5) |
C22—C21—C26 | 119.3 (5) | H21A—O21W—H21B | 113 (5) |
C22—C23—C24 | 120.4 (5) | H20A—O20W—H20B | 107 (6) |
C22—C23—H23 | 119.8 | H19D—O19W—H19E | 116 (9) |
Symmetry code: (i) −x, −y+2, −z+1. |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
O19W—H19E···O4i | 0.85 (1) | 2.10 (8) | 2.746 (6) | 132 (9) |
O15W—H15A···O8 | 0.85 (1) | 1.93 (2) | 2.745 (5) | 161 (6) |
O17W—H17B···O21W | 0.85 (1) | 1.86 (2) | 2.703 (6) | 169 (7) |
O17W—H17A···O20W | 0.85 (1) | 2.02 (2) | 2.849 (6) | 164 (6) |
O14W—H14A···O18Wii | 0.85 (1) | 2.22 (2) | 3.065 (6) | 170 (8) |
O13W—H13B···O19Wiii | 0.85 (1) | 1.84 (1) | 2.678 (6) | 172 (6) |
O19W—H19D···O12iv | 0.85 (1) | 2.02 (3) | 2.843 (6) | 161 (7) |
O13W—H13A···O20Wii | 0.84 (1) | 1.91 (1) | 2.751 (6) | 172 (6) |
O16W—H16B···O11v | 0.85 (1) | 1.89 (1) | 2.737 (5) | 173 (7) |
O16W—H16A···O19Wvi | 0.85 (1) | 2.67 (6) | 3.065 (7) | 110 (5) |
O16W—H16A···O4ii | 0.85 (1) | 2.19 (2) | 3.006 (6) | 161 (6) |
O18W—H18A···O5vii | 0.85 (1) | 1.87 (1) | 2.714 (5) | 172 (5) |
O18W—H18B···O8viii | 0.85 (1) | 1.99 (2) | 2.826 (5) | 170 (6) |
O21W—H21B···O12ix | 0.85 (1) | 1.91 (1) | 2.759 (5) | 176 (5) |
O21W—H21A···O7 | 0.85 (1) | 1.99 (2) | 2.781 (5) | 155 (5) |
O20W—H20B···O10viii | 0.85 (1) | 2.65 (4) | 3.353 (6) | 141 (5) |
O20W—H20A···O9x | 0.85 (1) | 1.98 (3) | 2.779 (6) | 157 (6) |
O15W—H15B···O3ii | 0.85 (1) | 1.92 (1) | 2.765 (5) | 173 (6) |
O14W—H14B···O21Wii | 0.85 (1) | 1.87 (2) | 2.711 (5) | 170 (6) |
N1—H1···O1 | 0.86 | 2.08 | 2.678 (5) | 126 |
O5—H5···N3 | 0.82 | 1.97 | 2.573 (5) | 130 |
Symmetry codes: (i) −x, −y+2, −z+1; (ii) x+1, y, z; (iii) x+1, y, z+1; (iv) x, y, z−1; (v) −x+2, −y+2, −z+2; (vi) −x+1, −y+2, −z+1; (vii) −x, −y+1, −z+1; (viii) x−1, y, z; (ix) −x+1, −y+2, −z+2; (x) −x+1, −y+1, −z+2. |
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