Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806053499/wm2068sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536806053499/wm2068Isup2.hkl |
CCDC reference: 637281
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.
[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 |
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 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 |
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. |
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)* |
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) |
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. |
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. |