Hexakis(μ-naphthalene-1-acetato)­bis­[(1,10-phenanthroline)terbium(III)] N,N-dimethyl­formamide disolvate

The title complex, [Tb₂(C₁₂H₉O₂)₆(C₁₂H₈N₂)₂]·2C₃H₇NO, is centrosymmetric. The Tb atom is nine-coordinate. Mol­ecules are linked into a chain by C—H...O hydrogen bonds parallel to the a-axis direction and into a sheet by C—H...π hydrogen bonds parallel to the (100) plane. A combination of the a chains and (100) sheets generates a three-dimensional framework structure.

Key indicators

• Single-crystal X-ray study
• T = 298 K
• Mean [sigma](C-C) = 0.022 Å
• R factor = 0.077
• wR factor = 0.197
• Data-to-parameter ratio = 13.2

checkCIF/PLATON results

No syntax errors found



Alert level B
RINTA01_ALERT_3_B  The value of Rint is greater than 0.15
            Rint given   0.193
PLAT020_ALERT_3_B The value of Rint is greater than 0.10 .........       0.19
PLAT342_ALERT_3_B Low Bond Precision on C-C Bonds (x 1000) Ang ...         22

Alert level C
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.96
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       2.59 Ratio
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for         N3
PLAT480_ALERT_4_C Long H...A H-Bond Reported H50A   ..  O6      ..       2.62 Ang.
PLAT601_ALERT_2_C Structure Contains Solvent Accessible VOIDS of .      36.00 A   3 

Alert level G
PLAT794_ALERT_5_G Check Predicted Bond Valency for Tb1         (3)       3.20

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

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

---

S1. Comment

As a part of our investigation of the rare earth complexes with 1-naphthylacetic acid (NAA) and 1,10-phenanthroline (phen), we have recently reported the crystal structures of two complexes [Eu(NAA)₃(phen)]₂.2DMF (II) (Liu et al., 2007) and [Pr(NAA)₃(phen)]₂ .DMF (Xia et al., 2007) We report here the crystal structure of terbium complexes with NAA and phen, (I).

In the title complex, the coordination environment of Tb atom and coordination modes of the NNA ligands coordinated to the Tb^III ion are in agreement with the complex (II) (Fig. 1). The average bond lengths of between the terbium center and carboxylic oxygen atoms are 2.441 (7) Å, shorter than that (2.4725 (5) Å) of complex (II). The dihedral angles of the least-square-plane Tb₂O₂ and naphthyl rings are 58.20 (19)° (C3—C12 ring), 43.74 (31)° (C15—C24 ring) and 71.38 (26)° (C27—C36 ring), and the dihedral angle between Tb₂O₂ plane and phen ring is 82.08 (21)°.

The molecules of (I) are linked into sheets by means of C—H···π hydrogen bond (Fig. 2 and Table 2) and chains parallel to the a axis direction (Fig. 3) by C—H···O hydrogen bonds (Fig. 3 and Table 2). The action of a chains are to link adjacent [100] sheet into the three-dimensional framework structure.

Related literature

For related literature, see: Liu et al. (2007); Xia et al. (2007).

S2. Experimental

To a stirred solution of 1-naphthylacetic acid (0.5586 g, 3 mmol) and 1,10-phenanthroline monohydrate (0.198 g, 1 mmol) in 30 ml me thanol, and a solution of Tb(NO₃)₃.6H₂O (0.453 g, 1 mmol) in water (10 ml) was added. The mixed solution was heated to 333 K and stirred for 3 h, and then cooled to room temperature. The precipitate was washed with water and then dissolved in DMF. A colourless crystal suitable for X-ray diffraction was obtained by evaporation of DMF solution.

S3. Refinement

All H atoms were located in difference Fourier maps. H atoms bonded to C atoms were treated as riding atoms, with C—H distances of 0.93 Å (aryl, formyl), 0.97Å (methylene) and 0.96 Å (methyl), and with U_iso(H) = 1.2U_eq(C) (aryl, formyl, methylene) or 1.5U_eq(C) (methyl).

Computing details

Data collection: SMART (Siemens, 1996); cell refinement: SMART (Siemens, 1996); data reduction: SAINT (Siemens, 1996); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997a); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997a); molecular graphics: SHELXTL (Sheldrick, 1997b); software used to prepare material for publication: SHELXTL (Sheldrick, 1997b).

Figures

	Fig. 1. The molecular structure of (I), showing the atom-labelling scheme. Displacement ellipsoids are at the 30% probability level. Unlabelled atoms in the molecular are related to labelled atoms by (1 - x, 1 - y, 2 - z).
	Fig. 2. A larger portion of the crystal structure of (I), showing the formation of a hydrogen-bonded sheets built from C—H···π. For clarity, H atoms not involved in the hydrogen bonding have been omitted. Dashed lines indicate hydrogen bonds. [Symmetry codes: (A) 1 - x, -1/2 + y, 3/2 - z, (B) 1 - x, 1/2 + y, 3/2 - z].
	Fig. 3. A larger portion of the crystal structure of (I), showing the formation of a hydrogen-bonded chain built from C—H···O. For clarity, H atoms not involved in the hydrogen bonding have been omitted. Dashed lines indicate hydrogen bonds. [Symmetry codes: (C) x, y, 1 + z,, (D) - x, 1 - y, 1 - z, (E) - x, 1 - y, 2 - z].

Hexakis(µ-naphthalene-1-acetato)bis[(1,10-phenanthroline)terbium(III)] N,N-dimethylformamide disolvate

Crystal data

[Tb2(C12H9O2)6(C12H8N2)2]·2C3H7NO	F(000) = 1960
Mr = 1935.59	Dx = 1.469 Mg m^−3
Monoclinic, P21/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybc	Cell parameters from 6504 reflections
a = 13.4619 (16) Å	θ = 2.4–25.3°
b = 15.086 (2) Å	µ = 1.67 mm^−1
c = 22.166 (2) Å	T = 298 K
β = 103.584 (2)°	Block, colourless
V = 4375.6 (9) Å^3	0.28 × 0.17 × 0.12 mm
Z = 2

Data collection

Bruker SMART 1000 CCD area-detector diffractometer	7389 independent reflections
Radiation source: fine-focus sealed tube	4674 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.193
φ and ω scans	θmax = 25.0°, θmin = 1.6°
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)	h = −14→16
Tmin = 0.652, Tmax = 0.825	k = −17→17
21422 measured reflections	l = −21→26

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)] = 0.077	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.197	H-atom parameters constrained
S = 1.07	w = 1/[σ^2(Fo^2) + (0.0648P)^2 + 17.4888P] where P = (Fo^2 + 2Fc^2)/3
7389 reflections	(Δ/σ)max = 0.010
559 parameters	Δρmax = 2.20 e Å^−3
0 restraints	Δρmin = −2.72 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.

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 (Ų)

	x	y	z	Uiso*/Ueq
Tb1	0.38253 (3)	0.43006 (3)	1.01126 (2)	0.03377 (19)
N1	0.2316 (6)	0.4439 (6)	1.0645 (4)	0.043 (2)
N2	0.2134 (6)	0.3634 (6)	0.9529 (4)	0.045 (2)
N3	0.3685 (12)	0.3365 (11)	0.2523 (6)	0.089 (4)
O1	0.4406 (4)	0.5791 (5)	0.9788 (3)	0.0361 (15)
O2	0.2766 (5)	0.5556 (5)	0.9603 (3)	0.0419 (17)
O3	0.4044 (5)	0.4251 (5)	0.9092 (3)	0.0405 (16)
O4	0.5497 (5)	0.4868 (5)	0.8977 (3)	0.0426 (18)
O5	0.4125 (6)	0.2737 (5)	0.9880 (4)	0.052 (2)
O6	0.4021 (6)	0.3048 (5)	1.0822 (4)	0.055 (2)
O7	0.2327 (12)	0.2428 (11)	0.2366 (8)	0.141 (5)
C1	0.3510 (7)	0.5982 (7)	0.9521 (5)	0.041 (3)
C2	0.3350 (8)	0.6742 (9)	0.9067 (6)	0.058 (3)
H2A	0.3780	0.6646	0.8778	0.070*
H2B	0.3583	0.7282	0.9295	0.070*
C3	0.2269 (9)	0.6888 (9)	0.8697 (6)	0.056 (3)
C4	0.1766 (10)	0.7654 (9)	0.8805 (6)	0.067 (4)
H4	0.2098	0.8065	0.9096	0.080*
C5	0.0754 (11)	0.7809 (11)	0.8473 (7)	0.076 (4)
H5	0.0416	0.8312	0.8563	0.091*
C6	0.0274 (10)	0.7262 (11)	0.8041 (7)	0.073 (4)
H6	−0.0388	0.7391	0.7822	0.088*
C7	0.0743 (10)	0.6496 (11)	0.7907 (7)	0.069 (4)
C8	0.1752 (9)	0.6298 (9)	0.8235 (6)	0.059 (3)
C9	0.2205 (12)	0.5507 (11)	0.8086 (7)	0.076 (4)
H9	0.2872	0.5378	0.8297	0.092*
C10	0.1713 (13)	0.4931 (13)	0.7650 (8)	0.095 (5)
H10	0.2021	0.4410	0.7563	0.114*
C11	0.0680 (13)	0.5166 (14)	0.7324 (8)	0.097 (5)
H11	0.0321	0.4781	0.7023	0.116*
C12	0.0236 (13)	0.5897 (13)	0.7436 (8)	0.086 (5)
H12	−0.0419	0.6029	0.7207	0.103*
C13	0.4733 (7)	0.4365 (7)	0.8814 (5)	0.041 (2)
C14	0.4627 (9)	0.3853 (9)	0.8215 (6)	0.055 (3)
H14A	0.4148	0.3372	0.8213	0.066*
H14B	0.4328	0.4244	0.7873	0.066*
C15	0.5584 (10)	0.3469 (9)	0.8091 (6)	0.061 (3)
C16	0.5901 (10)	0.3733 (10)	0.7564 (6)	0.069 (4)
H16	0.5521	0.4155	0.7303	0.082*
C17	0.6774 (11)	0.3380 (11)	0.7418 (7)	0.077 (4)
H17	0.6988	0.3583	0.7073	0.092*
C18	0.7313 (11)	0.2728 (11)	0.7791 (7)	0.075 (4)
H18	0.7897	0.2494	0.7696	0.090*
C19	0.7003 (10)	0.2412 (10)	0.8305 (7)	0.070 (4)
C20	0.6141 (9)	0.2793 (9)	0.8467 (6)	0.061 (3)
C21	0.5847 (11)	0.2480 (10)	0.8994 (7)	0.067 (4)
H21	0.5300	0.2742	0.9117	0.081*
C22	0.6357 (12)	0.1798 (11)	0.9324 (8)	0.083 (4)
H22	0.6131	0.1582	0.9662	0.100*
C23	0.7221 (13)	0.1400 (12)	0.9176 (9)	0.091 (5)
H23	0.7569	0.0941	0.9415	0.110*
C24	0.7519 (12)	0.1707 (11)	0.8680 (8)	0.081 (5)
H24	0.8085	0.1451	0.8576	0.098*
C25	0.4093 (9)	0.2508 (8)	1.0418 (7)	0.054 (3)
C26	0.4137 (11)	0.1524 (9)	1.0563 (7)	0.073 (4)
H26A	0.4806	0.1296	1.0550	0.088*
H26B	0.4041	0.1433	1.0978	0.088*
C27	0.3350 (13)	0.1034 (11)	1.0117 (8)	0.079 (4)
C28	0.3615 (15)	0.0497 (11)	0.9671 (9)	0.089 (5)
H28	0.4296	0.0429	0.9659	0.107*
C29	0.2822 (17)	0.0045 (12)	0.9227 (9)	0.101 (6)
H29	0.3005	−0.0333	0.8939	0.121*
C30	0.1862 (18)	0.0149 (13)	0.9216 (10)	0.106 (6)
H30	0.1374	−0.0131	0.8908	0.127*
C31	0.1539 (15)	0.0682 (12)	0.9665 (10)	0.096 (5)
C32	0.2307 (13)	0.1116 (11)	1.0113 (8)	0.080 (4)
C33	0.1998 (12)	0.1637 (10)	1.0553 (9)	0.084 (5)
H33	0.2489	0.1919	1.0857	0.100*
C34	0.0975 (12)	0.1744 (11)	1.0547 (9)	0.088 (5)
H34	0.0774	0.2093	1.0843	0.106*
C35	0.0270 (15)	0.1323 (13)	1.0095 (11)	0.100 (6)
H35	−0.0414	0.1387	1.0103	0.120*
C36	0.0473 (16)	0.0840 (13)	0.9654 (11)	0.104 (6)
H36	−0.0046	0.0604	0.9342	0.125*
C37	0.2364 (8)	0.4819 (9)	1.1177 (6)	0.056 (3)
H37	0.2998	0.5037	1.1386	0.067*
C38	0.1546 (10)	0.4932 (9)	1.1467 (7)	0.066 (4)
H38	0.1633	0.5215	1.1848	0.080*
C39	0.0600 (9)	0.4596 (9)	1.1153 (7)	0.065 (4)
H39	0.0040	0.4647	1.1330	0.078*
C40	0.0490 (8)	0.4191 (8)	1.0584 (6)	0.055 (3)
C41	0.1391 (8)	0.4124 (8)	1.0345 (6)	0.050 (3)
C42	0.1272 (8)	0.3709 (9)	0.9741 (6)	0.056 (3)
C43	0.0315 (8)	0.3372 (9)	0.9417 (7)	0.064 (4)
C44	0.0268 (10)	0.2992 (10)	0.8847 (8)	0.077 (4)
H44	−0.0352	0.2787	0.8608	0.092*
C45	0.1130 (10)	0.2920 (11)	0.8639 (7)	0.080 (4)
H45	0.1106	0.2662	0.8255	0.095*
C46	0.2051 (9)	0.3232 (9)	0.8997 (7)	0.063 (4)
H46	0.2638	0.3151	0.8851	0.075*
C47	−0.0462 (9)	0.3862 (10)	1.0248 (8)	0.065 (4)
H47	−0.1035	0.3925	1.0410	0.078*
C48	−0.0549 (9)	0.3465 (10)	0.9703 (7)	0.068 (4)
H48	−0.1181	0.3238	0.9498	0.082*
C49	0.3092 (17)	0.2712 (17)	0.2221 (10)	0.108 (6)
H49	0.3275	0.2459	0.1880	0.129*
C50	0.4600 (14)	0.3654 (13)	0.2341 (8)	0.100 (6)
H50A	0.4724	0.3271	0.2020	0.151*
H50B	0.5172	0.3631	0.2693	0.151*
H50C	0.4508	0.4251	0.2187	0.151*
C51	0.3405 (18)	0.3704 (16)	0.3046 (10)	0.136 (8)
H51A	0.2707	0.3550	0.3030	0.205*
H51B	0.3475	0.4337	0.3054	0.205*
H51C	0.3839	0.3457	0.3414	0.205*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Tb1	0.0240 (2)	0.0402 (3)	0.0367 (3)	−0.0027 (2)	0.00618 (17)	−0.0022 (3)
N1	0.033 (4)	0.050 (5)	0.047 (5)	0.004 (4)	0.014 (4)	0.004 (5)
N2	0.028 (4)	0.060 (6)	0.047 (5)	−0.009 (4)	0.006 (4)	−0.011 (5)
N3	0.108 (11)	0.096 (10)	0.063 (8)	0.027 (9)	0.021 (8)	0.033 (9)
O1	0.019 (3)	0.047 (4)	0.038 (4)	0.001 (3)	−0.001 (3)	−0.005 (4)
O2	0.030 (3)	0.050 (4)	0.045 (4)	0.005 (3)	0.006 (3)	0.011 (4)
O3	0.028 (3)	0.049 (4)	0.041 (4)	−0.005 (3)	0.002 (3)	−0.001 (4)
O4	0.044 (4)	0.051 (4)	0.036 (4)	−0.003 (4)	0.016 (3)	−0.012 (4)
O5	0.063 (5)	0.045 (4)	0.050 (5)	−0.014 (4)	0.020 (4)	−0.009 (4)
O6	0.051 (4)	0.054 (5)	0.061 (5)	−0.005 (4)	0.017 (4)	0.000 (5)
O7	0.110 (11)	0.150 (13)	0.155 (13)	0.000 (10)	0.014 (9)	0.046 (13)
C1	0.029 (5)	0.044 (6)	0.051 (6)	−0.003 (4)	0.013 (5)	−0.007 (6)
C2	0.042 (6)	0.066 (8)	0.062 (8)	−0.001 (6)	0.004 (5)	0.020 (8)
C3	0.044 (6)	0.065 (8)	0.058 (8)	0.005 (6)	0.009 (6)	0.018 (7)
C4	0.058 (8)	0.067 (9)	0.069 (9)	0.008 (7)	0.003 (6)	0.020 (8)
C5	0.065 (8)	0.081 (10)	0.077 (10)	0.018 (8)	0.007 (7)	0.020 (10)
C6	0.053 (7)	0.086 (11)	0.073 (10)	0.010 (8)	0.000 (7)	0.025 (10)
C7	0.058 (8)	0.078 (10)	0.062 (9)	−0.008 (8)	−0.001 (6)	0.022 (9)
C8	0.048 (7)	0.072 (9)	0.056 (8)	−0.001 (6)	0.009 (6)	0.021 (8)
C9	0.071 (9)	0.076 (10)	0.069 (10)	0.005 (8)	−0.009 (7)	0.010 (10)
C10	0.092 (12)	0.090 (12)	0.087 (12)	0.004 (10)	−0.013 (9)	0.007 (12)
C11	0.092 (12)	0.097 (14)	0.081 (12)	−0.004 (11)	−0.022 (9)	0.010 (12)
C12	0.073 (10)	0.091 (12)	0.078 (11)	−0.002 (9)	−0.016 (8)	0.015 (11)
C13	0.033 (5)	0.047 (6)	0.042 (6)	−0.011 (5)	0.009 (4)	−0.012 (6)
C14	0.054 (7)	0.064 (8)	0.051 (7)	0.001 (6)	0.019 (6)	−0.016 (7)
C15	0.062 (7)	0.068 (8)	0.058 (8)	−0.010 (7)	0.024 (6)	−0.028 (8)
C16	0.074 (9)	0.075 (9)	0.062 (8)	−0.005 (7)	0.027 (7)	−0.024 (8)
C17	0.080 (10)	0.090 (11)	0.069 (9)	−0.009 (9)	0.036 (8)	−0.026 (10)
C18	0.069 (9)	0.085 (11)	0.078 (10)	−0.006 (8)	0.028 (8)	−0.034 (10)
C19	0.065 (8)	0.073 (9)	0.076 (10)	−0.005 (7)	0.022 (7)	−0.035 (9)
C20	0.057 (7)	0.064 (8)	0.064 (8)	−0.006 (7)	0.020 (6)	−0.029 (8)
C21	0.067 (8)	0.066 (9)	0.069 (9)	−0.006 (7)	0.017 (7)	−0.021 (9)
C22	0.080 (10)	0.079 (11)	0.086 (11)	0.005 (9)	0.008 (9)	−0.014 (11)
C23	0.082 (11)	0.085 (11)	0.096 (13)	0.005 (9)	−0.003 (9)	−0.017 (12)
C24	0.069 (9)	0.078 (11)	0.094 (12)	0.000 (8)	0.014 (9)	−0.030 (11)
C25	0.039 (6)	0.051 (7)	0.074 (9)	−0.005 (5)	0.015 (6)	0.010 (8)
C26	0.072 (9)	0.065 (9)	0.080 (10)	−0.004 (8)	0.011 (8)	0.014 (9)
C27	0.091 (11)	0.056 (8)	0.087 (11)	−0.012 (8)	0.016 (9)	0.022 (9)
C28	0.102 (12)	0.066 (10)	0.095 (12)	−0.015 (9)	0.014 (10)	0.013 (11)
C29	0.125 (17)	0.076 (11)	0.097 (14)	−0.012 (12)	0.015 (12)	0.014 (12)
C30	0.116 (16)	0.077 (12)	0.109 (15)	−0.023 (12)	−0.006 (12)	0.023 (13)
C31	0.101 (14)	0.069 (11)	0.109 (15)	−0.018 (10)	0.006 (11)	0.023 (12)
C32	0.086 (11)	0.058 (8)	0.090 (12)	−0.016 (8)	0.007 (9)	0.019 (10)
C33	0.077 (10)	0.067 (9)	0.106 (13)	−0.012 (8)	0.019 (9)	0.019 (11)
C34	0.075 (10)	0.075 (10)	0.109 (13)	−0.007 (9)	0.011 (9)	0.018 (11)
C35	0.087 (12)	0.078 (12)	0.125 (17)	−0.020 (10)	0.003 (12)	0.018 (14)
C36	0.102 (15)	0.081 (13)	0.114 (16)	−0.021 (11)	−0.004 (11)	0.023 (13)
C37	0.036 (6)	0.076 (8)	0.061 (8)	0.004 (6)	0.025 (6)	0.010 (8)
C38	0.056 (8)	0.078 (9)	0.074 (9)	0.009 (7)	0.033 (7)	0.011 (9)
C39	0.052 (7)	0.072 (8)	0.079 (9)	0.007 (7)	0.033 (7)	0.017 (9)
C40	0.031 (5)	0.063 (8)	0.077 (9)	0.004 (5)	0.024 (6)	0.017 (8)
C41	0.032 (5)	0.059 (7)	0.066 (7)	−0.001 (5)	0.023 (5)	0.008 (7)
C42	0.034 (6)	0.063 (8)	0.070 (9)	−0.007 (5)	0.015 (6)	0.008 (7)
C43	0.034 (6)	0.067 (8)	0.090 (10)	−0.010 (6)	0.012 (6)	0.005 (9)
C44	0.052 (8)	0.079 (10)	0.093 (11)	−0.019 (7)	0.004 (7)	−0.001 (10)
C45	0.052 (8)	0.094 (11)	0.084 (10)	−0.020 (8)	−0.001 (7)	−0.009 (10)
C46	0.039 (6)	0.076 (9)	0.074 (9)	−0.006 (6)	0.014 (6)	−0.005 (8)
C47	0.035 (6)	0.067 (8)	0.096 (11)	−0.001 (6)	0.023 (7)	0.025 (9)
C48	0.033 (6)	0.072 (9)	0.096 (11)	−0.015 (6)	0.008 (6)	0.014 (10)
C49	0.101 (14)	0.126 (18)	0.089 (13)	0.005 (13)	0.007 (11)	0.029 (15)
C50	0.108 (13)	0.103 (13)	0.091 (12)	0.015 (11)	0.025 (10)	0.039 (12)
C51	0.16 (2)	0.14 (2)	0.113 (17)	0.043 (17)	0.030 (15)	−0.003 (18)

Geometric parameters (Å, º)

Tb1—O1^i	2.343 (5)	C19—C20	1.415 (16)
Tb1—O3	2.349 (6)	C19—C24	1.43 (2)
Tb1—O4^i	2.369 (7)	C20—C21	1.400 (18)
Tb1—O6	2.433 (8)	C21—C22	1.35 (2)
Tb1—O5	2.468 (8)	C21—H21	0.9300
Tb1—O2	2.478 (7)	C22—C23	1.41 (2)
Tb1—O1	2.539 (7)	C22—H22	0.9300
Tb1—N2	2.547 (9)	C23—C24	1.34 (2)
Tb1—N1	2.587 (7)	C23—H23	0.9300
Tb1—Tb1^i	3.9302 (9)	C24—H24	0.9300
N1—C37	1.299 (14)	C25—C26	1.518 (18)
N1—C41	1.352 (15)	C26—C27	1.47 (2)
N2—C46	1.306 (15)	C26—H26A	0.9700
N2—C42	1.356 (12)	C26—H26B	0.9700
N3—C49	1.34 (2)	C27—C28	1.39 (2)
N3—C51	1.40 (2)	C27—C32	1.41 (2)
N3—C50	1.45 (2)	C28—C29	1.44 (2)
O1—C1	1.247 (12)	C28—H28	0.9300
O1—Tb1^i	2.343 (5)	C29—C30	1.30 (2)
O2—C1	1.239 (11)	C29—H29	0.9300
O3—C13	1.241 (10)	C30—C31	1.43 (3)
O4—C13	1.262 (11)	C30—H30	0.9300
O4—Tb1^i	2.369 (7)	C31—C32	1.41 (3)
O5—C25	1.252 (15)	C31—C36	1.45 (3)
O6—C25	1.231 (14)	C32—C33	1.39 (2)
O7—C49	1.23 (2)	C33—C34	1.38 (2)
C1—C2	1.507 (16)	C33—H33	0.9300
C2—C3	1.509 (16)	C34—C35	1.37 (3)
C2—H2A	0.9700	C34—H34	0.9300
C2—H2B	0.9700	C35—C36	1.30 (3)
C3—C4	1.388 (18)	C35—H35	0.9300
C3—C8	1.411 (18)	C36—H36	0.9300
C4—C5	1.407 (19)	C37—C38	1.410 (13)
C4—H4	0.9300	C37—H37	0.9300
C5—C6	1.31 (2)	C38—C39	1.395 (19)
C5—H5	0.9300	C38—H38	0.9300
C6—C7	1.38 (2)	C39—C40	1.378 (19)
C6—H6	0.9300	C39—H39	0.9300
C7—C8	1.413 (18)	C40—C47	1.412 (19)
C7—C12	1.43 (2)	C40—C41	1.437 (12)
C8—C9	1.41 (2)	C41—C42	1.453 (17)
C9—C10	1.35 (2)	C42—C43	1.413 (17)
C9—H9	0.9300	C43—C44	1.375 (19)
C10—C11	1.45 (2)	C43—C48	1.456 (16)
C10—H10	0.9300	C44—C45	1.351 (17)
C11—C12	1.31 (2)	C44—H44	0.9300
C11—H11	0.9300	C45—C46	1.388 (18)
C12—H12	0.9300	C45—H45	0.9300
C13—C14	1.513 (15)	C46—H46	0.9300
C14—C15	1.495 (15)	C47—C48	1.328 (19)
C14—H14A	0.9700	C47—H47	0.9300
C14—H14B	0.9700	C48—H48	0.9300
C15—C16	1.393 (17)	C49—H49	0.9300
C15—C20	1.416 (19)	C50—H50A	0.9600
C16—C17	1.395 (17)	C50—H50B	0.9600
C16—H16	0.9300	C50—H50C	0.9600
C17—C18	1.38 (2)	C51—H51A	0.9600
C17—H17	0.9300	C51—H51B	0.9600
C18—C19	1.39 (2)	C51—H51C	0.9600
C18—H18	0.9300
O1^i—Tb1—O3	74.6 (2)	C17—C16—H16	119.1
O1^i—Tb1—O4^i	76.8 (2)	C18—C17—C16	119.0 (13)
O3—Tb1—O4^i	136.6 (2)	C18—C17—H17	120.5
O1^i—Tb1—O6	86.6 (2)	C16—C17—H17	120.5
O3—Tb1—O6	125.4 (3)	C17—C18—C19	121.4 (13)
O4^i—Tb1—O6	84.2 (3)	C17—C18—H18	119.3
O1^i—Tb1—O5	75.6 (2)	C19—C18—H18	119.3
O3—Tb1—O5	72.9 (2)	C18—C19—C20	119.5 (15)
O4^i—Tb1—O5	129.4 (3)	C18—C19—C24	122.4 (13)
O6—Tb1—O5	52.7 (3)	C20—C19—C24	118.2 (13)
O1^i—Tb1—O2	123.5 (2)	C21—C20—C19	119.0 (14)
O3—Tb1—O2	77.0 (2)	C21—C20—C15	121.3 (11)
O4^i—Tb1—O2	92.8 (2)	C19—C20—C15	119.7 (12)
O6—Tb1—O2	148.4 (2)	C22—C21—C20	120.0 (13)
O5—Tb1—O2	137.8 (3)	C22—C21—H21	120.0
O1^i—Tb1—O1	72.8 (3)	C20—C21—H21	120.0
O3—Tb1—O1	68.8 (2)	C21—C22—C23	122.5 (16)
O4^i—Tb1—O1	72.0 (2)	C21—C22—H22	118.7
O6—Tb1—O1	151.3 (3)	C23—C22—H22	118.7
O5—Tb1—O1	135.3 (2)	C24—C23—C22	117.8 (18)
O2—Tb1—O1	51.5 (2)	C24—C23—H23	121.1
O1^i—Tb1—N2	142.4 (2)	C22—C23—H23	121.1
O3—Tb1—N2	78.3 (2)	C23—C24—C19	122.5 (14)
O4^i—Tb1—N2	139.6 (2)	C23—C24—H24	118.8
O6—Tb1—N2	88.3 (3)	C19—C24—H24	118.8
O5—Tb1—N2	71.7 (3)	O6—C25—O5	122.5 (11)
O2—Tb1—N2	73.8 (3)	O6—C25—C26	120.0 (12)
O1—Tb1—N2	120.3 (3)	O5—C25—C26	117.5 (13)
O1^i—Tb1—N1	148.4 (3)	C27—C26—C25	111.4 (13)
O3—Tb1—N1	137.0 (3)	C27—C26—H26A	109.4
O4^i—Tb1—N1	75.8 (3)	C25—C26—H26A	109.4
O6—Tb1—N1	75.2 (3)	C27—C26—H26B	109.4
O5—Tb1—N1	110.9 (3)	C25—C26—H26B	109.4
O2—Tb1—N1	73.5 (2)	H26A—C26—H26B	108.0
O1—Tb1—N1	112.7 (2)	C28—C27—C32	118.1 (17)
N2—Tb1—N1	63.9 (3)	C28—C27—C26	120.5 (15)
O1^i—Tb1—Tb1^i	38.12 (17)	C32—C27—C26	121.4 (16)
O3—Tb1—Tb1^i	66.94 (16)	C27—C28—C29	119.3 (18)
O4^i—Tb1—Tb1^i	70.35 (15)	C27—C28—H28	120.3
O6—Tb1—Tb1^i	122.06 (18)	C29—C28—H28	120.3
O5—Tb1—Tb1^i	108.12 (16)	C30—C29—C28	122 (2)
O2—Tb1—Tb1^i	85.76 (15)	C30—C29—H29	119.0
O1—Tb1—Tb1^i	34.72 (13)	C28—C29—H29	119.0
N2—Tb1—Tb1^i	142.9 (2)	C29—C30—C31	121 (2)
N1—Tb1—Tb1^i	139.2 (2)	C29—C30—H30	119.3
C37—N1—C41	116.4 (8)	C31—C30—H30	119.3
C37—N1—Tb1	124.9 (7)	C32—C31—C30	117.4 (19)
C41—N1—Tb1	118.6 (7)	C32—C31—C36	120 (2)
C46—N2—C42	116.9 (10)	C30—C31—C36	123 (2)
C46—N2—Tb1	121.3 (6)	C33—C32—C27	120.6 (16)
C42—N2—Tb1	121.8 (8)	C33—C32—C31	117.7 (17)
C49—N3—C51	115.9 (18)	C27—C32—C31	121.8 (18)
C49—N3—C50	121.6 (16)	C34—C33—C32	121.4 (17)
C51—N3—C50	122 (2)	C34—C33—H33	119.3
C1—O1—Tb1^i	155.2 (6)	C32—C33—H33	119.3
C1—O1—Tb1	90.6 (6)	C35—C34—C33	118.1 (19)
Tb1^i—O1—Tb1	107.2 (2)	C35—C34—H34	120.9
C1—O2—Tb1	93.7 (6)	C33—C34—H34	120.9
C13—O3—Tb1	138.8 (7)	C36—C35—C34	125 (2)
C13—O4—Tb1^i	133.5 (6)	C36—C35—H35	117.3
C25—O5—Tb1	91.2 (7)	C34—C35—H35	117.3
C25—O6—Tb1	93.3 (7)	C35—C36—C31	118 (2)
O2—C1—O1	122.4 (10)	C35—C36—H36	121.2
O2—C1—C2	119.9 (9)	C31—C36—H36	121.2
O1—C1—C2	117.6 (8)	N1—C37—C38	126.1 (12)
C1—C2—C3	116.3 (9)	N1—C37—H37	116.9
C1—C2—H2A	108.2	C38—C37—H37	116.9
C3—C2—H2A	108.2	C39—C38—C37	116.7 (13)
C1—C2—H2B	108.2	C39—C38—H38	121.7
C3—C2—H2B	108.2	C37—C38—H38	121.7
H2A—C2—H2B	107.4	C40—C39—C38	120.4 (10)
C4—C3—C8	118.2 (12)	C40—C39—H39	119.8
C4—C3—C2	118.4 (13)	C38—C39—H39	119.8
C8—C3—C2	123.4 (11)	C39—C40—C47	121.9 (10)
C3—C4—C5	120.0 (15)	C39—C40—C41	116.7 (11)
C3—C4—H4	120.0	C47—C40—C41	121.3 (13)
C5—C4—H4	120.0	N1—C41—C40	123.7 (11)
C6—C5—C4	121.8 (14)	N1—C41—C42	119.6 (8)
C6—C5—H5	119.1	C40—C41—C42	116.7 (11)
C4—C5—H5	119.1	N2—C42—C43	123.1 (12)
C5—C6—C7	120.7 (14)	N2—C42—C41	116.0 (10)
C5—C6—H6	119.7	C43—C42—C41	120.9 (10)
C7—C6—H6	119.7	C44—C43—C42	117.2 (10)
C6—C7—C8	119.9 (15)	C44—C43—C48	124.8 (12)
C6—C7—C12	121.4 (15)	C42—C43—C48	118.0 (13)
C8—C7—C12	118.7 (14)	C45—C44—C43	119.3 (13)
C3—C8—C7	119.4 (13)	C45—C44—H44	120.3
C3—C8—C9	122.4 (13)	C43—C44—H44	120.3
C7—C8—C9	118.2 (14)	C44—C45—C46	120.0 (15)
C10—C9—C8	122.9 (15)	C44—C45—H45	120.0
C10—C9—H9	118.5	C46—C45—H45	120.0
C8—C9—H9	118.5	N2—C46—C45	123.3 (11)
C9—C10—C11	116.7 (17)	N2—C46—H46	118.3
C9—C10—H10	121.6	C45—C46—H46	118.3
C11—C10—H10	121.6	C48—C47—C40	121.0 (10)
C12—C11—C10	122.6 (19)	C48—C47—H47	119.5
C12—C11—H11	118.7	C40—C47—H47	119.5
C10—C11—H11	118.7	C47—C48—C43	122.0 (12)
C11—C12—C7	120.8 (17)	C47—C48—H48	119.0
C11—C12—H12	119.6	C43—C48—H48	119.0
C7—C12—H12	119.6	O7—C49—N3	124 (2)
O3—C13—O4	126.5 (9)	O7—C49—H49	117.9
O3—C13—C14	116.1 (9)	N3—C49—H49	117.9
O4—C13—C14	117.4 (8)	N3—C50—H50A	109.5
C15—C14—C13	116.8 (10)	N3—C50—H50B	109.5
C15—C14—H14A	108.1	H50A—C50—H50B	109.5
C13—C14—H14A	108.1	N3—C50—H50C	109.5
C15—C14—H14B	108.1	H50A—C50—H50C	109.5
C13—C14—H14B	108.1	H50B—C50—H50C	109.5
H14A—C14—H14B	107.3	N3—C51—H51A	109.5
C16—C15—C20	118.4 (11)	N3—C51—H51B	109.5
C16—C15—C14	119.3 (13)	H51A—C51—H51B	109.5
C20—C15—C14	122.1 (10)	N3—C51—H51C	109.5
C15—C16—C17	121.8 (15)	H51A—C51—H51C	109.5
C15—C16—H16	119.1	H51B—C51—H51C	109.5
O1^i—Tb1—N1—C37	27.9 (11)	C6—C7—C8—C3	0.1 (18)
O3—Tb1—N1—C37	−148.8 (8)	C12—C7—C8—C3	179.2 (11)
O4^i—Tb1—N1—C37	−2.9 (9)	C6—C7—C8—C9	179.9 (12)
O6—Tb1—N1—C37	84.7 (9)	C12—C7—C8—C9	−0.9 (18)
O5—Tb1—N1—C37	124.3 (9)	C3—C8—C9—C10	179.2 (14)
O2—Tb1—N1—C37	−100.2 (9)	C7—C8—C9—C10	−1 (2)
O1—Tb1—N1—C37	−66.0 (9)	C8—C9—C10—C11	1 (2)
N2—Tb1—N1—C37	−179.8 (10)	C9—C10—C11—C12	0 (3)
Tb1^i—Tb1—N1—C37	−37.6 (10)	C10—C11—C12—C7	−2 (3)
O1^i—Tb1—N1—C41	−154.6 (7)	C6—C7—C12—C11	−178.6 (16)
O3—Tb1—N1—C41	28.7 (10)	C8—C7—C12—C11	2 (2)
O4^i—Tb1—N1—C41	174.6 (8)	Tb1—O3—C13—O4	−28.8 (18)
O6—Tb1—N1—C41	−97.8 (8)	Tb1—O3—C13—C14	152.1 (8)
O5—Tb1—N1—C41	−58.2 (8)	Tb1^i—O4—C13—O3	8.6 (17)
O2—Tb1—N1—C41	77.3 (8)	Tb1^i—O4—C13—C14	−172.3 (7)
O1—Tb1—N1—C41	111.4 (8)	O3—C13—C14—C15	−140.2 (12)
N2—Tb1—N1—C41	−2.3 (8)	O4—C13—C14—C15	40.6 (16)
Tb1^i—Tb1—N1—C41	139.9 (7)	C13—C14—C15—C16	−119.7 (13)
O1^i—Tb1—N2—C46	−22.3 (11)	C13—C14—C15—C20	65.3 (16)
O3—Tb1—N2—C46	22.3 (9)	C20—C15—C16—C17	−3 (2)
O4^i—Tb1—N2—C46	176.7 (8)	C14—C15—C16—C17	−178.4 (13)
O6—Tb1—N2—C46	−104.4 (9)	C15—C16—C17—C18	3 (2)
O5—Tb1—N2—C46	−53.3 (9)	C16—C17—C18—C19	0 (2)
O2—Tb1—N2—C46	102.0 (9)	C17—C18—C19—C20	−3 (2)
O1—Tb1—N2—C46	79.1 (10)	C17—C18—C19—C24	176.8 (14)
N1—Tb1—N2—C46	−178.7 (10)	C18—C19—C20—C21	−178.8 (12)
Tb1^i—Tb1—N2—C46	42.8 (11)	C24—C19—C20—C21	1.6 (19)
O1^i—Tb1—N2—C42	160.4 (8)	C18—C19—C20—C15	2.2 (19)
O3—Tb1—N2—C42	−155.0 (9)	C24—C19—C20—C15	−177.4 (12)
O4^i—Tb1—N2—C42	−0.6 (11)	C16—C15—C20—C21	−178.2 (13)
O6—Tb1—N2—C42	78.3 (9)	C14—C15—C20—C21	−3.2 (18)
O5—Tb1—N2—C42	129.4 (9)	C16—C15—C20—C19	0.7 (18)
O2—Tb1—N2—C42	−75.3 (9)	C14—C15—C20—C19	175.7 (12)
O1—Tb1—N2—C42	−98.2 (9)	C19—C20—C21—C22	−3 (2)
N1—Tb1—N2—C42	3.9 (8)	C15—C20—C21—C22	176.1 (13)
Tb1^i—Tb1—N2—C42	−134.5 (8)	C20—C21—C22—C23	3 (2)
O1^i—Tb1—O1—C1	162.4 (7)	C21—C22—C23—C24	−1 (2)
O3—Tb1—O1—C1	82.7 (6)	C22—C23—C24—C19	0 (2)
O4^i—Tb1—O1—C1	−116.3 (6)	C18—C19—C24—C23	−179.9 (15)
O6—Tb1—O1—C1	−151.6 (6)	C20—C19—C24—C23	0 (2)
O5—Tb1—O1—C1	115.4 (6)	Tb1—O6—C25—O5	5.3 (11)
O2—Tb1—O1—C1	−7.3 (5)	Tb1—O6—C25—C26	−174.2 (11)
N2—Tb1—O1—C1	21.2 (6)	Tb1—O5—C25—O6	−5.3 (11)
N1—Tb1—O1—C1	−50.8 (6)	Tb1—O5—C25—C26	174.3 (10)
Tb1^i—Tb1—O1—C1	162.4 (7)	O6—C25—C26—C27	125.9 (14)
O1^i—Tb1—O1—Tb1^i	0.0	O5—C25—C26—C27	−53.6 (16)
O3—Tb1—O1—Tb1^i	−79.7 (3)	C25—C26—C27—C28	107.4 (16)
O4^i—Tb1—O1—Tb1^i	81.3 (3)	C25—C26—C27—C32	−70.4 (17)
O6—Tb1—O1—Tb1^i	46.0 (6)	C32—C27—C28—C29	0 (2)
O5—Tb1—O1—Tb1^i	−47.0 (4)	C26—C27—C28—C29	−178.1 (14)
O2—Tb1—O1—Tb1^i	−169.7 (4)	C27—C28—C29—C30	2 (3)
N2—Tb1—O1—Tb1^i	−141.2 (3)	C28—C29—C30—C31	−3 (3)
N1—Tb1—O1—Tb1^i	146.8 (3)	C29—C30—C31—C32	2 (2)
O1^i—Tb1—O2—C1	−4.4 (7)	C29—C30—C31—C36	177.6 (17)
O3—Tb1—O2—C1	−65.8 (6)	C28—C27—C32—C33	179.3 (14)
O4^i—Tb1—O2—C1	71.5 (6)	C26—C27—C32—C33	−3 (2)
O6—Tb1—O2—C1	155.0 (6)	C28—C27—C32—C31	−1 (2)
O5—Tb1—O2—C1	−111.0 (6)	C26—C27—C32—C31	176.6 (14)
O1—Tb1—O2—C1	7.4 (6)	C30—C31—C32—C33	−180.0 (14)
N2—Tb1—O2—C1	−147.2 (6)	C36—C31—C32—C33	4 (2)
N1—Tb1—O2—C1	145.9 (7)	C30—C31—C32—C27	1 (2)
Tb1^i—Tb1—O2—C1	1.5 (6)	C36—C31—C32—C27	−175.5 (14)
O1^i—Tb1—O3—C13	−17.2 (10)	C27—C32—C33—C34	178.3 (14)
O4^i—Tb1—O3—C13	33.3 (11)	C31—C32—C33—C34	−1 (2)
O6—Tb1—O3—C13	−91.4 (10)	C32—C33—C34—C35	0 (2)
O5—Tb1—O3—C13	−96.6 (10)	C33—C34—C35—C36	−2 (3)
O2—Tb1—O3—C13	113.4 (10)	C34—C35—C36—C31	5 (3)
O1—Tb1—O3—C13	60.0 (10)	C32—C31—C36—C35	−6 (2)
N2—Tb1—O3—C13	−170.8 (11)	C30—C31—C36—C35	178.6 (17)
N1—Tb1—O3—C13	161.0 (9)	C41—N1—C37—C38	0.0 (18)
Tb1^i—Tb1—O3—C13	22.5 (10)	Tb1—N1—C37—C38	177.6 (10)
O1^i—Tb1—O5—C25	99.6 (7)	N1—C37—C38—C39	0 (2)
O3—Tb1—O5—C25	177.6 (7)	C37—C38—C39—C40	−1.0 (19)
O4^i—Tb1—O5—C25	40.6 (7)	C38—C39—C40—C47	−178.6 (12)
O6—Tb1—O5—C25	2.8 (6)	C38—C39—C40—C41	1.0 (18)
O2—Tb1—O5—C25	−136.1 (6)	C37—N1—C41—C40	−0.1 (16)
O1—Tb1—O5—C25	145.7 (6)	Tb1—N1—C41—C40	−177.8 (8)
N2—Tb1—O5—C25	−99.4 (7)	C37—N1—C41—C42	178.6 (11)
N1—Tb1—O5—C25	−47.9 (7)	Tb1—N1—C41—C42	0.9 (14)
Tb1^i—Tb1—O5—C25	119.7 (6)	C39—C40—C41—N1	−0.5 (17)
O1^i—Tb1—O6—C25	−77.4 (6)	C47—C40—C41—N1	179.1 (11)
O3—Tb1—O6—C25	−9.0 (7)	C39—C40—C41—C42	−179.1 (11)
O4^i—Tb1—O6—C25	−154.4 (7)	C47—C40—C41—C42	0.4 (17)
O5—Tb1—O6—C25	−2.9 (6)	C46—N2—C42—C43	0.4 (18)
O2—Tb1—O6—C25	119.7 (7)	Tb1—N2—C42—C43	177.8 (10)
O1—Tb1—O6—C25	−120.9 (7)	C46—N2—C42—C41	177.5 (11)
N2—Tb1—O6—C25	65.4 (7)	Tb1—N2—C42—C41	−5.1 (14)
N1—Tb1—O6—C25	128.7 (7)	N1—C41—C42—N2	2.7 (16)
Tb1^i—Tb1—O6—C25	−92.0 (7)	C40—C41—C42—N2	−178.6 (11)
Tb1—O2—C1—O1	−14.0 (10)	N1—C41—C42—C43	179.9 (12)
Tb1—O2—C1—C2	163.7 (9)	C40—C41—C42—C43	−1.4 (17)
Tb1^i—O1—C1—O2	150.2 (11)	N2—C42—C43—C44	−3 (2)
Tb1—O1—C1—O2	13.6 (10)	C41—C42—C43—C44	179.7 (12)
Tb1^i—O1—C1—C2	−28 (2)	N2—C42—C43—C48	177.8 (12)
Tb1—O1—C1—C2	−164.1 (9)	C41—C42—C43—C48	0.8 (19)
O2—C1—C2—C3	−4.7 (16)	C42—C43—C44—C45	3 (2)
O1—C1—C2—C3	173.1 (10)	C48—C43—C44—C45	−178.0 (14)
C1—C2—C3—C4	112.9 (13)	C43—C44—C45—C46	0 (2)
C1—C2—C3—C8	−68.9 (15)	C42—N2—C46—C45	2.7 (19)
C8—C3—C4—C5	2.3 (18)	Tb1—N2—C46—C45	−174.7 (11)
C2—C3—C4—C5	−179.4 (11)	C44—C45—C46—N2	−3 (2)
C3—C4—C5—C6	−3 (2)	C39—C40—C47—C48	−179.2 (13)
C4—C5—C6—C7	2 (2)	C41—C40—C47—C48	1.3 (19)
C5—C6—C7—C8	0 (2)	C40—C47—C48—C43	−2 (2)
C5—C6—C7—C12	−179.6 (13)	C44—C43—C48—C47	−177.9 (15)
C4—C3—C8—C7	−1.0 (17)	C42—C43—C48—C47	1 (2)
C2—C3—C8—C7	−179.3 (11)	C51—N3—C49—O7	2 (3)
C4—C3—C8—C9	179.1 (12)	C50—N3—C49—O7	178.1 (19)
C2—C3—C8—C9	0.9 (18)

Symmetry code: (i) −x+1, −y+1, −z+2.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
C6—H6···O7^ii	0.93	2.56	3.44 (2)	157
C37—H37···O4^i	0.93	2.35	3.015 (11)	128
C46—H46···O3	0.93	2.48	3.056 (13)	120
C47—H47···O2^iii	0.93	2.45	3.314 (13)	154
C50—H50A···O6^iv	0.96	2.62	3.40 (2)	138
C18—H18···Cg1^v	0.93	2.90	3.673 (16)	141

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