Tetra-μ-but-2-enoato-bis­[diaqua­(but-2-enoato)yttrium] di-μ-but-2-enoato-bis­[diaqua­bis(but-2-enoato)yttrium] 4.6-hydrate

The title compound, [Y₂(C₄H₅O₂)₆(H₂O)₄]₂·4.6H₂O, has two independent dimeric units, displaying different bridging patterns between metal ions which lead to dissimilar Y...Y distances. The compound is isostructural with an already reported Gd complex.

Key indicators

• Single-crystal X-ray study
• T = 298 K
• Mean [sigma](C-C) = 0.006 Å
• H-atom completeness 99%
• Disorder in main residue
• R factor = 0.043
• wR factor = 0.112
• Data-to-parameter ratio = 17.6

checkCIF/PLATON results

No syntax errors found



Alert level B
PLAT420_ALERT_2_B D-H Without Acceptor       O1W    -   H1WB   ...          ?

Alert level C
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 ............       2.00 Ratio
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)...          ?
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       2.81 Ratio
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       2.69 Ratio
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C33
PLAT301_ALERT_3_C Main Residue  Disorder .........................       5.00 Perc.
PLAT302_ALERT_4_C Anion/Solvent Disorder .........................      10.00 Perc.
PLAT311_ALERT_2_C Isolated Disordered Oxygen Atom (No H's ?) .....       <O7W
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........         12

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:C48 H85.2 O36.6 Y4
            Atom count from the _atom_site data:  C48 H84 O36.6 Y4
CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected.
CELLZ01_ALERT_1_G WARNING: H atoms missing from atom site list. Is this intentional?
           From the CIF: _cell_formula_units_Z    1
           From the CIF: _chemical_formula_sum  C48 H85.2 O36.6 Y4
           TEST: Compare cell contents of formula and atom_site data

           atom    Z*formula  cif sites diff
           C         48.00     48.00    0.00
           H         85.20     84.00    1.20
           O         36.60     36.60    0.00
           Y          4.00      4.00    0.00

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

   6 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   6 ALERT type 2 Indicator that the structure model may be wrong or deficient
   1 ALERT type 3 Indicator that the structure quality may be low
   2 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check

---

Computing details

Data collection: SMART-NT (Bruker, 2001); cell refinement: SAINT-NT (Bruker, 2001); data reduction: SAINT-NT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL-NT (Bruker, 2001); software used to prepare material for publication: SHELXTL-NT and PLATON (Spek, 2005).

Tetra-µ-but-2-enoato-bis[diaqua(but-2-enoato)yttrium] di-µ-but-2-enoato-bis[diaquabis(but-2-enoato)yttrium] 4.6-hydrate

Crystal data

[Y2(C4H5O2)6(H2O)4]2·4.6H2O	Z = 1
Mr = 1603.60	F(000) = 822
Triclinic, P1	Dx = 1.556 Mg m^−3
Hall symbol: -P 1	Mo Kα radiation, λ = 0.71073 Å
a = 10.431 (4) Å	Cell parameters from 4562 reflections
b = 10.519 (4) Å	θ = 3.7–24.5°
c = 15.802 (6) Å	µ = 3.45 mm^−1
α = 89.382 (6)°	T = 298 K
β = 81.627 (6)°	Block, colourless
γ = 86.338 (6)°	0.22 × 0.19 × 0.17 mm
V = 1711.9 (11) Å^3

Data collection

Bruker SMART CCD area-detector diffractometer	8173 independent reflections
Radiation source: fine-focus sealed tube	5632 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.035
φ and ω scans	θmax = 27.9°, θmin = 1.9°
Absorption correction: multi-scan (SADABS; Sheldrick, 2001)	h = −13→13
Tmin = 0.48, Tmax = 0.56	k = −13→13
14298 measured reflections	l = −20→20

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.043	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.112	H atoms treated by a mixture of independent and constrained refinement
S = 0.97	w = 1/[σ^2(Fo^2) + (0.0649P)^2] where P = (Fo^2 + 2Fc^2)/3
8173 reflections	(Δ/σ)max = 0.001
465 parameters	Δρmax = 0.65 e Å^−3
21 restraints	Δρmin = −0.36 e Å^−3

Special details

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
Y1	0.51497 (3)	0.99836 (3)	0.376227 (19)	0.02639 (10)
Y2	0.00392 (3)	0.03105 (3)	0.127815 (19)	0.02734 (10)
O11	0.6103 (3)	0.8927 (3)	0.24494 (15)	0.0436 (7)
O12	0.4230 (2)	0.8287 (2)	0.30361 (16)	0.0405 (6)
C11	0.5249 (4)	0.8123 (4)	0.2503 (2)	0.0364 (8)
C12	0.5467 (4)	0.6980 (4)	0.1966 (3)	0.0478 (10)
H12	0.6187	0.6945	0.1542	0.057*
C13	0.4748 (4)	0.6017 (4)	0.2028 (3)	0.0567 (11)
H13	0.4010	0.6081	0.2437	0.068*
C14	0.4964 (5)	0.4821 (5)	0.1523 (4)	0.0809 (16)
H14A	0.4351	0.4817	0.1125	0.121*
H14B	0.4851	0.4104	0.1902	0.121*
H14C	0.5830	0.4767	0.1215	0.121*
O21	0.6299 (2)	1.0426 (2)	0.50521 (14)	0.0317 (5)
O22	0.7430 (2)	1.0403 (2)	0.37842 (14)	0.0358 (6)
C21	0.7353 (3)	1.0594 (3)	0.4575 (2)	0.0288 (7)
C22	0.8420 (3)	1.1083 (4)	0.4968 (2)	0.0364 (8)
H22	0.8378	1.1032	0.5559	0.044*
C23	0.9428 (4)	1.1589 (4)	0.4523 (3)	0.0442 (9)
H23	0.9486	1.1586	0.3930	0.053*
C24	1.0485 (4)	1.2167 (5)	0.4901 (3)	0.0643 (13)
H24A	1.0327	1.2086	0.5513	0.096*
H24B	1.0504	1.3052	0.4749	0.096*
H24C	1.1304	1.1735	0.4686	0.096*
O31	0.5960 (2)	0.8074 (2)	0.42767 (15)	0.0374 (6)
O32	0.5474 (2)	0.7979 (2)	0.56988 (15)	0.0381 (6)
C31	0.5908 (4)	0.7498 (3)	0.4973 (2)	0.0353 (8)
C32	0.6409 (5)	0.6145 (4)	0.4950 (3)	0.0561 (12)
H32A	0.6672	0.5783	0.4391	0.067*	0.75
H32B	0.6634	0.5856	0.5490	0.067*	0.25
C33	0.6516 (6)	0.5413 (5)	0.5569 (4)	0.0495 (14)	0.75
H33A	0.6241	0.5761	0.6130	0.059*	0.75
C34	0.7038 (7)	0.4064 (6)	0.5525 (5)	0.078 (2)	0.75
H34A	0.7021	0.3726	0.6093	0.117*	0.75
H34B	0.6515	0.3576	0.5215	0.117*	0.75
H34C	0.7916	0.4019	0.5237	0.117*	0.75
C33A	0.657 (2)	0.5326 (16)	0.4437 (12)	0.080 (7)	0.25
H33B	0.6386	0.5567	0.3877	0.096*	0.25
C34A	0.708 (2)	0.3980 (16)	0.4547 (15)	0.079 (7)	0.25
H34D	0.7135	0.3544	0.4011	0.119*	0.25
H34E	0.7926	0.3959	0.4722	0.119*	0.25
H34F	0.6495	0.3569	0.4973	0.119*	0.25
O41	−0.1750 (2)	0.1774 (2)	0.19385 (15)	0.0386 (6)
O42	0.0213 (2)	0.2414 (3)	0.18192 (17)	0.0445 (7)
C41	−0.0991 (4)	0.2637 (4)	0.2036 (2)	0.0362 (8)
C42	−0.1526 (4)	0.3881 (4)	0.2374 (3)	0.0492 (10)
H42	−0.2404	0.3964	0.2594	0.059*
C43	−0.0852 (4)	0.4880 (4)	0.2386 (3)	0.0576 (12)
H43	0.0032	0.4756	0.2192	0.069*
C44	−0.1317 (5)	0.6193 (4)	0.2670 (4)	0.0780 (16)
H44A	−0.2240	0.6230	0.2839	0.117*
H44B	−0.1106	0.6779	0.2208	0.117*
H44C	−0.0903	0.6419	0.3147	0.117*
O51	0.2149 (2)	0.0300 (2)	0.18038 (15)	0.0387 (6)
O52	0.2024 (2)	0.0874 (2)	0.04852 (14)	0.0358 (6)
C51	0.2675 (3)	0.0743 (3)	0.1098 (2)	0.0329 (8)
C52	0.4016 (3)	0.1106 (4)	0.1008 (2)	0.0418 (9)
H52	0.4469	0.0988	0.1471	0.050*
C53	0.4603 (3)	0.1588 (4)	0.0303 (3)	0.0412 (9)
H53	0.4132	0.1679	−0.0153	0.049*
C54	0.5948 (4)	0.2006 (4)	0.0158 (3)	0.0602 (13)
H54A	0.6360	0.1806	0.0652	0.090*
H54B	0.5928	0.2909	0.0060	0.090*
H54C	0.6427	0.1574	−0.0332	0.090*
O61	0.0509 (2)	−0.1247 (2)	−0.00374 (15)	0.0327 (5)
O62	0.0925 (2)	−0.1863 (2)	0.12206 (15)	0.0372 (6)
C61	0.0863 (3)	−0.2131 (3)	0.0454 (2)	0.0290 (7)
C62	0.1170 (4)	−0.3424 (4)	0.0122 (2)	0.0387 (9)
H62	0.1018	−0.3587	−0.0431	0.046*
C63	0.1644 (4)	−0.4363 (4)	0.0551 (3)	0.0422 (9)
H63	0.1777	−0.4193	0.1107	0.051*
C64	0.1993 (5)	−0.5694 (4)	0.0226 (3)	0.0596 (12)
H64A	0.1735	−0.5774	−0.0329	0.089*
H64B	0.1553	−0.6287	0.0614	0.089*
H64C	0.2914	−0.5871	0.0186	0.089*
O1W	0.5753 (3)	1.1642 (3)	0.27107 (17)	0.0436 (6)
H1WA	0.6514 (18)	1.162 (3)	0.243 (2)	0.052*
H1WB	0.565 (3)	1.233 (2)	0.298 (2)	0.052*
O2W	0.3186 (3)	1.0733 (3)	0.32572 (16)	0.0407 (6)
H2WA	0.294 (4)	1.046 (3)	0.2805 (15)	0.049*
H2WB	0.306 (4)	1.1533 (10)	0.324 (2)	0.049*
O3W	−0.1826 (2)	−0.0777 (3)	0.11993 (15)	0.0384 (6)
H3WA	−0.248 (2)	−0.080 (4)	0.1576 (14)	0.046*
H3WB	−0.209 (3)	−0.088 (4)	0.0722 (10)	0.046*
O4W	−0.0398 (3)	−0.0351 (3)	0.26913 (15)	0.0416 (6)
H4WA	−0.109 (2)	−0.027 (3)	0.3044 (18)	0.050*
H4WB	0.008 (3)	−0.092 (3)	0.2882 (19)	0.050*
O5W	0.1597 (3)	0.7735 (3)	0.28720 (18)	0.0537 (8)
H5WA	0.174 (3)	0.765 (3)	0.2330 (7)	0.064*
H5WB	0.2337 (19)	0.784 (4)	0.302 (2)	0.064*
O6W	0.2233 (4)	0.3183 (5)	0.2731 (3)	0.0998 (14)
H6WA	0.163 (4)	0.292 (6)	0.248 (3)	0.120*
H6WB	0.186 (5)	0.339 (7)	0.3229 (17)	0.120*
O7W	0.1333 (19)	0.5368 (14)	0.3689 (11)	0.137 (6)	0.30

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Y1	0.02379 (17)	0.03423 (19)	0.02093 (17)	−0.00224 (13)	−0.00239 (12)	0.00078 (13)
Y2	0.02334 (18)	0.0368 (2)	0.02202 (18)	−0.00410 (14)	−0.00296 (13)	0.00210 (13)
O11	0.0468 (16)	0.0510 (16)	0.0313 (14)	−0.0113 (13)	0.0038 (12)	−0.0073 (12)
O12	0.0314 (14)	0.0481 (16)	0.0413 (15)	−0.0048 (12)	−0.0016 (12)	−0.0098 (12)
C11	0.043 (2)	0.044 (2)	0.0240 (18)	−0.0055 (18)	−0.0102 (16)	0.0003 (15)
C12	0.050 (2)	0.054 (3)	0.038 (2)	−0.001 (2)	−0.0010 (19)	−0.0112 (19)
C13	0.054 (3)	0.053 (3)	0.063 (3)	−0.003 (2)	−0.009 (2)	−0.016 (2)
C14	0.087 (4)	0.065 (3)	0.092 (4)	−0.009 (3)	−0.014 (3)	−0.027 (3)
O21	0.0267 (12)	0.0405 (14)	0.0268 (12)	−0.0048 (10)	0.0007 (10)	0.0007 (10)
O22	0.0287 (13)	0.0584 (17)	0.0204 (12)	−0.0077 (12)	−0.0014 (10)	0.0016 (11)
C21	0.0253 (17)	0.0306 (18)	0.0301 (18)	0.0022 (14)	−0.0043 (14)	0.0041 (14)
C22	0.0306 (19)	0.049 (2)	0.0302 (19)	−0.0033 (17)	−0.0061 (15)	−0.0033 (16)
C23	0.035 (2)	0.051 (2)	0.048 (2)	−0.0085 (18)	−0.0046 (18)	−0.0056 (19)
C24	0.040 (2)	0.075 (3)	0.079 (3)	−0.023 (2)	−0.004 (2)	−0.013 (3)
O31	0.0457 (15)	0.0344 (14)	0.0307 (13)	0.0062 (11)	−0.0044 (11)	−0.0007 (11)
O32	0.0485 (16)	0.0356 (14)	0.0297 (13)	0.0029 (12)	−0.0062 (12)	0.0009 (11)
C31	0.037 (2)	0.033 (2)	0.037 (2)	−0.0007 (16)	−0.0102 (16)	−0.0003 (16)
C32	0.072 (3)	0.044 (3)	0.050 (3)	0.009 (2)	−0.006 (2)	−0.006 (2)
C33	0.063 (4)	0.035 (3)	0.049 (3)	0.003 (3)	−0.009 (3)	0.005 (2)
C34	0.103 (6)	0.041 (4)	0.085 (5)	0.020 (4)	−0.011 (4)	0.017 (3)
C33A	0.093 (17)	0.085 (16)	0.054 (13)	0.015 (13)	0.011 (11)	−0.016 (11)
C34A	0.084 (16)	0.046 (11)	0.103 (18)	0.013 (11)	−0.004 (13)	−0.010 (11)
O41	0.0348 (14)	0.0412 (15)	0.0390 (14)	−0.0039 (12)	−0.0016 (11)	−0.0015 (11)
O42	0.0340 (15)	0.0484 (16)	0.0501 (16)	−0.0064 (12)	−0.0009 (12)	−0.0093 (13)
C41	0.041 (2)	0.042 (2)	0.0261 (18)	−0.0068 (17)	−0.0028 (16)	0.0036 (15)
C42	0.038 (2)	0.044 (2)	0.063 (3)	0.0005 (19)	0.002 (2)	−0.008 (2)
C43	0.047 (3)	0.053 (3)	0.070 (3)	0.001 (2)	0.000 (2)	−0.004 (2)
C44	0.078 (4)	0.048 (3)	0.104 (4)	−0.005 (3)	0.003 (3)	−0.020 (3)
O51	0.0328 (14)	0.0555 (16)	0.0296 (13)	−0.0097 (12)	−0.0075 (11)	0.0051 (12)
O52	0.0252 (12)	0.0597 (17)	0.0235 (12)	−0.0079 (11)	−0.0042 (10)	0.0024 (11)
C51	0.0291 (18)	0.039 (2)	0.0309 (19)	−0.0039 (15)	−0.0043 (15)	−0.0049 (15)
C52	0.030 (2)	0.058 (3)	0.039 (2)	−0.0070 (18)	−0.0089 (16)	−0.0012 (18)
C53	0.032 (2)	0.045 (2)	0.047 (2)	−0.0034 (17)	−0.0025 (17)	−0.0068 (18)
C54	0.036 (2)	0.065 (3)	0.076 (3)	−0.011 (2)	0.007 (2)	−0.011 (2)
O61	0.0298 (13)	0.0370 (14)	0.0314 (13)	−0.0016 (10)	−0.0056 (10)	0.0064 (10)
O62	0.0418 (15)	0.0423 (15)	0.0282 (13)	0.0012 (12)	−0.0094 (11)	−0.0003 (11)
C61	0.0224 (17)	0.0372 (19)	0.0278 (18)	−0.0032 (14)	−0.0048 (14)	0.0033 (14)
C62	0.040 (2)	0.043 (2)	0.035 (2)	−0.0064 (17)	−0.0070 (17)	−0.0007 (16)
C63	0.043 (2)	0.041 (2)	0.043 (2)	−0.0050 (18)	−0.0054 (18)	0.0037 (17)
C64	0.060 (3)	0.042 (2)	0.074 (3)	0.004 (2)	−0.003 (2)	0.002 (2)
O1W	0.0355 (15)	0.0525 (17)	0.0407 (16)	−0.0046 (13)	0.0016 (12)	0.0109 (13)
O2W	0.0376 (15)	0.0489 (16)	0.0380 (15)	0.0011 (13)	−0.0147 (12)	−0.0001 (12)
O3W	0.0302 (13)	0.0615 (17)	0.0235 (12)	−0.0153 (12)	0.0015 (10)	−0.0005 (12)
O4W	0.0388 (15)	0.0588 (18)	0.0243 (13)	0.0052 (13)	0.0012 (11)	0.0048 (12)
O5W	0.0468 (17)	0.075 (2)	0.0408 (16)	−0.0042 (16)	−0.0129 (13)	0.0085 (15)
O6W	0.103 (3)	0.093 (3)	0.115 (4)	−0.006 (3)	−0.057 (3)	−0.012 (3)
O7W	0.191 (19)	0.081 (11)	0.134 (14)	0.000 (11)	−0.015 (13)	0.016 (10)

Geometric parameters (Å, º)

Y1—O21^i	2.285 (2)	C34—H34B	0.9601
Y1—O31	2.314 (2)	C34—H34C	0.9600
Y1—O32^i	2.332 (3)	C33A—C34A	1.498 (17)
Y1—O2W	2.390 (3)	C33A—H33B	0.9600
Y1—O11	2.415 (2)	C34A—H34D	0.9601
Y1—O1W	2.444 (3)	C34A—H34E	0.9600
Y1—O12	2.451 (3)	C34A—H34F	0.9600
Y1—O22	2.452 (2)	O41—C41	1.267 (4)
Y1—O21	2.571 (2)	O42—C41	1.261 (4)
Y2—O61^ii	2.314 (2)	C41—C42	1.465 (5)
Y2—O4W	2.322 (2)	C42—C43	1.303 (6)
Y2—O3W	2.339 (2)	C42—H42	0.9300
Y2—O52	2.365 (2)	C43—C44	1.486 (6)
Y2—O42	2.407 (3)	C43—H43	0.9300
Y2—O62	2.408 (3)	C44—H44A	0.9600
Y2—O41	2.458 (2)	C44—H44B	0.9600
Y2—O51	2.462 (3)	C44—H44C	0.9600
Y2—O61	2.631 (2)	O51—C51	1.267 (4)
O11—C11	1.260 (4)	O52—C51	1.264 (4)
O12—C11	1.259 (4)	C51—C52	1.459 (5)
C11—C12	1.466 (5)	C52—C53	1.306 (5)
C12—C13	1.293 (6)	C52—H52	0.9300
C12—H12	0.9300	C53—C54	1.481 (5)
C13—C14	1.484 (6)	C53—H53	0.9300
C13—H13	0.9300	C54—H54A	0.9600
C14—H14A	0.9600	C54—H54B	0.9600
C14—H14B	0.9600	C54—H54C	0.9600
C14—H14C	0.9600	O61—C61	1.276 (4)
O21—C21	1.261 (4)	O61—Y2^ii	2.314 (2)
O21—Y1^i	2.285 (2)	O62—C61	1.259 (4)
O22—C21	1.258 (4)	C61—C62	1.462 (5)
C21—C22	1.473 (5)	C62—C63	1.304 (5)
C22—C23	1.316 (5)	C62—H62	0.9300
C22—H22	0.9300	C63—C64	1.500 (6)
C23—C24	1.493 (6)	C63—H63	0.9300
C23—H23	0.9300	C64—H64A	0.9600
C24—H24A	0.9600	C64—H64B	0.9600
C24—H24B	0.9600	C64—H64C	0.9600
C24—H24C	0.9600	O1W—H1WA	0.85 (3)
O31—C31	1.246 (4)	O1W—H1WB	0.85 (3)
O32—C31	1.269 (4)	O2W—H2WA	0.85 (2)
O32—Y1^i	2.332 (3)	O2W—H2WB	0.85 (2)
C31—C32	1.483 (6)	O3W—H3WA	0.85 (3)
C32—C33A	1.176 (14)	O3W—H3WB	0.85 (3)
C32—C33	1.252 (6)	O4W—H4WA	0.85 (3)
C32—H32A	0.9601	O4W—H4WB	0.85 (3)
C32—H32B	0.9599	O5W—H5WA	0.85 (2)
C33—C34	1.485 (7)	O5W—H5WB	0.85 (2)
C33—H33A	0.9599	O6W—H6WA	0.85 (3)
C34—H34A	0.9600	O6W—H6WB	0.85 (3)
O21^i—Y1—O31	75.90 (8)	C31—O32—Y1^i	136.3 (2)
O21^i—Y1—O32^i	77.63 (8)	O31—C31—O32	125.2 (3)
O31—Y1—O32^i	136.78 (9)	O31—C31—C32	117.2 (3)
O21^i—Y1—O2W	80.75 (9)	O32—C31—C32	117.5 (3)
O31—Y1—O2W	135.94 (10)	C33A—C32—C31	135.8 (11)
O32^i—Y1—O2W	70.73 (9)	C33—C32—C31	127.9 (5)
O21^i—Y1—O11	138.23 (9)	C33—C32—H32A	116.0
O31—Y1—O11	78.70 (9)	C31—C32—H32A	116.0
O32^i—Y1—O11	140.55 (9)	C33A—C32—H32B	111.8
O2W—Y1—O11	95.63 (9)	C31—C32—H32B	112.4
O21^i—Y1—O1W	142.35 (9)	H32A—C32—H32B	129.1
O31—Y1—O1W	140.85 (9)	C32—C33—C34	126.7 (6)
O32^i—Y1—O1W	67.96 (9)	C34—C33—H32B	142.8
O2W—Y1—O1W	74.02 (9)	C32—C33—H33A	116.7
O11—Y1—O1W	72.74 (10)	C34—C33—H33A	116.6
O21^i—Y1—O12	87.68 (9)	C33—C34—H34A	109.7
O31—Y1—O12	73.38 (9)	C33—C34—H34B	109.3
O32^i—Y1—O12	138.61 (9)	H34A—C34—H34B	109.5
O2W—Y1—O12	68.80 (9)	C33—C34—H34C	109.4
O11—Y1—O12	53.24 (8)	H34A—C34—H34C	109.5
O1W—Y1—O12	108.01 (10)	H34B—C34—H34C	109.5
O21^i—Y1—O22	124.55 (8)	C33—C34—H34E	105.2
O31—Y1—O22	78.19 (9)	H34A—C34—H34E	136.1
O32^i—Y1—O22	89.69 (9)	C33—C34—H34F	104.9
O2W—Y1—O22	144.68 (9)	H34A—C34—H34F	122.8
O11—Y1—O22	80.89 (8)	H34C—C34—H34F	99.7
O1W—Y1—O22	71.39 (8)	C32—C33A—C34A	127.7 (19)
O12—Y1—O22	129.41 (8)	C32—C33A—H33B	115.5
O21^i—Y1—O21	74.11 (9)	C34A—C33A—H33B	116.8
O31—Y1—O21	70.77 (8)	C33A—C34A—H34B	107.9
O32^i—Y1—O21	69.46 (8)	C33A—C34A—H34C	105.8
O2W—Y1—O21	136.40 (8)	C33A—C34A—H34D	108.6
O11—Y1—O21	126.70 (9)	H34B—C34A—H34D	122.9
O1W—Y1—O21	106.09 (9)	H34C—C34A—H34D	135.5
O12—Y1—O21	142.72 (8)	C33A—C34A—H34E	110.6
O22—Y1—O21	51.17 (7)	H34B—C34A—H34E	96.6
O61^ii—Y2—O4W	153.89 (9)	H34D—C34A—H34E	109.5
O61^ii—Y2—O3W	82.17 (8)	C33A—C34A—H34F	109.1
O4W—Y2—O3W	80.73 (9)	H34C—C34A—H34F	84.4
O61^ii—Y2—O52	74.60 (8)	H34D—C34A—H34F	109.5
O4W—Y2—O52	129.40 (9)	H34E—C34A—H34F	109.5
O3W—Y2—O52	143.45 (8)	C41—O41—Y2	92.6 (2)
O61^ii—Y2—O42	88.26 (9)	C41—O42—Y2	95.1 (2)
O4W—Y2—O42	87.31 (10)	O42—C41—O41	119.0 (3)
O3W—Y2—O42	128.95 (9)	O42—C41—C42	121.3 (3)
O52—Y2—O42	78.70 (9)	O41—C41—C42	119.7 (3)
O61^ii—Y2—O62	118.63 (8)	C43—C42—C41	124.3 (4)
O4W—Y2—O62	77.13 (9)	C43—C42—H42	117.9
O3W—Y2—O62	79.16 (9)	C41—C42—H42	117.9
O52—Y2—O62	87.59 (9)	C42—C43—C44	128.3 (4)
O42—Y2—O62	145.44 (9)	C42—C43—H43	115.9
O61^ii—Y2—O41	82.04 (8)	C44—C43—H43	115.9
O4W—Y2—O41	74.75 (9)	C43—C44—H44A	109.5
O3W—Y2—O41	75.83 (9)	C43—C44—H44B	109.5
O52—Y2—O41	126.84 (9)	H44A—C44—H44B	109.5
O42—Y2—O41	53.16 (8)	C43—C44—H44C	109.5
O62—Y2—O41	144.81 (8)	H44A—C44—H44C	109.5
O61^ii—Y2—O51	127.23 (8)	H44B—C44—H44C	109.5
O4W—Y2—O51	75.67 (9)	C51—O51—Y2	91.0 (2)
O3W—Y2—O51	146.80 (9)	C51—O52—Y2	95.7 (2)
O52—Y2—O51	53.73 (8)	O52—C51—O51	119.2 (3)
O42—Y2—O51	73.21 (9)	O52—C51—C52	121.1 (3)
O62—Y2—O51	73.10 (8)	O51—C51—C52	119.7 (3)
O41—Y2—O51	118.81 (9)	C53—C52—C51	122.5 (4)
O61^ii—Y2—O61	67.62 (9)	C53—C52—H52	118.7
O4W—Y2—O61	124.11 (9)	C51—C52—H52	118.7
O3W—Y2—O61	71.46 (8)	C52—C53—C54	126.3 (4)
O52—Y2—O61	73.73 (8)	C52—C53—H53	116.8
O42—Y2—O61	147.17 (8)	C54—C53—H53	116.8
O62—Y2—O61	51.01 (8)	C53—C54—H54A	109.5
O41—Y2—O61	137.62 (8)	C53—C54—H54B	109.5
O51—Y2—O61	103.23 (8)	H54A—C54—H54B	109.5
C11—O11—Y1	93.5 (2)	C53—C54—H54C	109.5
C11—O12—Y1	91.9 (2)	H54A—C54—H54C	109.5
O12—C11—O11	119.9 (3)	H54B—C54—H54C	109.5
O12—C11—C12	120.3 (3)	C61—O61—Y2^ii	157.8 (2)
O11—C11—C12	119.8 (3)	C61—O61—Y2	89.56 (19)
C13—C12—C11	125.9 (4)	Y2^ii—O61—Y2	112.38 (9)
C13—C12—H12	117.1	C61—O62—Y2	100.6 (2)
C11—C12—H12	117.1	O62—C61—O61	118.6 (3)
C12—C13—C14	127.6 (4)	O62—C61—C62	121.7 (3)
C12—C13—H13	116.2	O61—C61—C62	119.8 (3)
C14—C13—H13	116.2	C63—C62—C61	124.2 (4)
C13—C14—H14A	109.5	C63—C62—H62	117.9
C13—C14—H14B	109.5	C61—C62—H62	117.9
H14A—C14—H14B	109.5	C62—C63—C64	125.7 (4)
C13—C14—H14C	109.5	C62—C63—H63	117.1
H14A—C14—H14C	109.5	C64—C63—H63	117.1
H14B—C14—H14C	109.5	C63—C64—H64A	109.5
C21—O21—Y1^i	161.1 (2)	C63—C64—H64B	109.5
C21—O21—Y1	91.84 (19)	H64A—C64—H64B	109.5
Y1^i—O21—Y1	105.89 (9)	C63—C64—H64C	109.5
C21—O22—Y1	97.58 (19)	H64A—C64—H64C	109.5
O22—C21—O21	119.1 (3)	H64B—C64—H64C	109.5
O22—C21—C22	122.8 (3)	Y1—O1W—H1WA	120 (3)
O21—C21—C22	117.9 (3)	Y1—O1W—H1WB	106 (3)
C23—C22—C21	123.2 (3)	Y1—O2W—H2WA	124 (2)
C23—C22—H22	118.4	Y1—O2W—H2WB	115 (2)
C21—C22—H22	118.4	Y2—O3W—H3WA	127 (2)
C22—C23—C24	124.7 (4)	Y2—O3W—H3WB	121 (2)
C22—C23—H23	117.6	Y2—O4W—H4WA	131 (2)
C24—C23—H23	117.6	Y2—O4W—H4WB	120 (2)
C23—C24—H24A	109.5	H1WA—O1W—H1WB	107 (4)
C23—C24—H24B	109.5	H2WA—O2W—H2WB	105 (4)
H24A—C24—H24B	109.5	H3WA—O3W—H3WB	107 (4)
C23—C24—H24C	109.5	H4WA—O4W—H4WB	107 (4)
H24A—C24—H24C	109.5	H5WA—O5W—H5WB	104 (4)
H24B—C24—H24C	109.5	H6WA—O6W—H6WB	105 (4)
C31—O31—Y1	137.9 (2)

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

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O1W—H1WA···O41^iii	0.85 (3)	1.88 (3)	2.722 (4)	171 (3)
O2W—H2WA···O51^iv	0.85 (2)	1.90 (3)	2.731 (4)	164 (3)
O2W—H2WB···O6W^iv	0.85 (2)	2.09 (3)	2.861 (6)	151 (3)
O3W—H3WA···O11^v	0.85 (3)	1.90 (3)	2.738 (3)	173 (4)
O3W—H3WB···O52^ii	0.85 (3)	1.90 (3)	2.703 (3)	158 (3)
O4W—H4WA···O22^v	0.85 (3)	1.90 (3)	2.721 (3)	164 (3)
O4W—H4WB···O5W^vi	0.85 (3)	2.05 (3)	2.844 (4)	158 (3)
O5W—H5WA···O62^iv	0.85 (2)	2.10 (3)	2.820 (4)	141 (2)
O5W—H5WB···O12	0.85 (2)	2.06 (3)	2.891 (4)	165 (4)
O6W—H6WA···O42	0.85 (3)	2.03 (3)	2.880 (5)	176 (6)
O6W—H6WB···O7W	0.85 (3)	2.22 (5)	2.800 (16)	126 (6)

Symmetry codes: (ii) −x, −y, −z; (iii) x+1, y+1, z; (iv) x, y+1, z; (v) x−1, y−1, z; (vi) x, y−1, z.