Penta­cyano­ferrate(III)-μ-cyano-[tri­aqua­tetrakis­(di­methyl­form­amide)­gadolinium(III)] monohydrate

The crystal structure of the title complex, [Gd(C₃H₆NO)₄(H₂O)₃(μ-CN){Fe(CN)₅}]·H₂O, is built of neutral bimetallic Gd–Fe complexes and solvent water mol­ecules. The Gd^III atom, with the coordination of a distorted square antiprism, and the octahedral six-coordinated Fe^III atom are bridged by an almost linear cyanide link [Fe—C = 1.934 (2) Å, C—N = 1.149 (2) Å, N—Gd = 2.449 (2) Å, Fe—C—N = 177.2 (2)°, C—N—Gd = 162.6 (1)° and Fe...Gd = 5.457 (3) Å]. Intermol­ecular O—H...O and O—H...N hydrogen bonds link the mol­ecules into a three-dimensional framework.

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean [sigma](N-C) = 0.003 Å
• R factor = 0.034
• wR factor = 0.078
• Data-to-parameter ratio = 14.4

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT220_ALERT_2_A Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       5.86 Ratio
PLAT222_ALERT_3_A Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       5.76 Ratio
PLAT242_ALERT_2_A Check Low    U(eq) as Compared to Neighbors ....        N21
PLAT242_ALERT_2_A Check Low    U(eq) as Compared to Neighbors ....        N41

Alert level B
PLAT230_ALERT_2_B Hirshfeld Test Diff for    O11    -   C11      =      11.27 su
PLAT230_ALERT_2_B Hirshfeld Test Diff for    O21    -   C21      =      13.86 su
PLAT230_ALERT_2_B Hirshfeld Test Diff for    O41    -   C41      =      25.21 su
PLAT230_ALERT_2_B Hirshfeld Test Diff for    N5     -   C5       =       9.44 su
PLAT230_ALERT_2_B Hirshfeld Test Diff for    N11    -   C11      =      15.56 su
PLAT230_ALERT_2_B Hirshfeld Test Diff for    N11    -   C13      =       7.05 su
PLAT230_ALERT_2_B Hirshfeld Test Diff for    N21    -   C21      =       9.12 su
PLAT230_ALERT_2_B Hirshfeld Test Diff for    N21    -   C23      =       7.84 su
PLAT230_ALERT_2_B Hirshfeld Test Diff for    N41    -   C41      =      17.71 su
PLAT230_ALERT_2_B Hirshfeld Test Diff for    N41    -   C43      =       8.25 su
PLAT232_ALERT_2_B Hirshfeld Test Diff (M-X)  Fe1    -   C1       =      10.94 su
PLAT232_ALERT_2_B Hirshfeld Test Diff (M-X)  Fe1    -   C2       =      13.31 su
PLAT232_ALERT_2_B Hirshfeld Test Diff (M-X)  Fe1    -   C5       =      14.88 su
PLAT241_ALERT_2_B Check High   U(eq) as Compared to Neighbors ....        C41
PLAT242_ALERT_2_B Check Low    U(eq) as Compared to Neighbors ....        N31

Alert level C
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given .......          ?
PLAT141_ALERT_4_C su on a - Axis Small or Missing (x 100000) .....         10 Ang.
PLAT230_ALERT_2_C Hirshfeld Test Diff for    N11    -   C12      =       5.73 su
PLAT230_ALERT_2_C Hirshfeld Test Diff for    N31    -   C31      =       6.41 su
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Fe1    -   C3       =       9.65 su
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Fe1    -   C4       =       8.81 su
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Fe1    -   C6       =       9.33 su
PLAT241_ALERT_2_C Check High   U(eq) as Compared to Neighbors ....        C21
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....        Gd1
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....        N11
PLAT380_ALERT_4_C Incorrectly Oriented X(sp2)-Methyl Moiety ......        C42
PLAT707_ALERT_1_C D...A   Calc    3.018(2), Rep    3.015(3), Dev..       1.50 Sigma
              O3W  -N6      1.555   1.565
PLAT708_ALERT_1_C D-H..A  Calc      172(2), Rep      176(3), Dev..       2.00 Sigma
              O4W  -H8#  -N5      1.555   1.555   4.565
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........          8

   4 ALERT level A = In general: serious problem
  15 ALERT level B = Potentially serious problem
  14 ALERT level C = Check and explain
   0 ALERT level G = General alerts; check

   2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  26 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
   4 ALERT type 4 Improvement, methodology, query or suggestion

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Computing details

Data collection: MART (Siemens, 1994); cell refinement: SMART and SAINT (Siemens, 1994); data reduction: SAINT; program(s) used to solve structure: SHELXTL (Siemens, 1994); program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL.

Pentacyanoferrate(III)-µ-cyano-triaquatetrakis- (dimethylformamide)gadolinium(III) hydrate

Crystal data

[GdFe(CN)6(C3H6NO)4(H2O)3]·H2O	Dx = 1.576 Mg m^−3
Mr = 733.67	Melting point: not measured K
Monoclinic, P21/c	Mo Kα radiation, λ = 0.71073 Å
a = 13.9921 (1) Å	Cell parameters from 951 reflections
b = 8.9030 (1) Å	θ = 2.8–26.9°
c = 24.9658 (3) Å	µ = 2.65 mm^−1
β = 96.259 (1)°	T = 293 K
V = 3091.49 (6) Å^3	Prism, orange
Z = 4	0.30 × 0.28 × 0.26 mm
F(000) = 1472

Data collection

Siemens SMART CCD diffractometer	5403 independent reflections
Radiation source: fine-focus sealed tube	4563 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.021
ω scans	θmax = 25.0°, θmin = 2.1°
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)	h = −16→16
Tmin = 0.463, Tmax = 0.502	k = −10→8
9861 measured reflections	l = −24→29

Refinement

Refinement on F^2	Secondary atom site location: difference Fourier map
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F^2 > 2σ(F^2)] = 0.034	H atoms treated by a mixture of independent and constrained refinement
wR(F^2) = 0.078	w = 1/[σ^2(Fo^2) + (0.0001P)^2 + 5.8035P] where P = (Fo^2 + 2Fc^2)/3
S = 1.08	(Δ/σ)max = 0.004
5403 reflections	Δρmax = 1.07 e Å^−3
376 parameters	Δρmin = −0.99 e Å^−3
0 restraints	Extinction correction: SHELXL97, Fc^*=kFc[1+0.001xFc^2λ^3/sin(2θ)]^-1/4
Primary atom site location: structure-invariant direct methods	Extinction coefficient: 0.00129 (4)

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
Gd1	0.756958 (6)	0.094998 (9)	0.149631 (3)	0.02456 (2)
Fe1	0.756482 (16)	−0.22457 (3)	0.336141 (9)	0.02461 (6)
N1	0.75942 (11)	−0.00316 (17)	0.24141 (6)	0.0414 (5)
N2	0.76574 (16)	−0.4589 (2)	0.42759 (8)	0.0693 (7)
N3	0.97625 (11)	−0.1853 (2)	0.35862 (8)	0.0526 (6)
N4	0.53573 (11)	−0.2348 (2)	0.31470 (8)	0.0526 (6)
N5	0.73674 (14)	0.02990 (19)	0.41876 (7)	0.0591 (6)
N6	0.76835 (13)	−0.48151 (19)	0.25328 (7)	0.0534 (5)
C1	0.75728 (12)	−0.08286 (18)	0.27746 (7)	0.0302 (5)
C2	0.76103 (15)	−0.3718 (2)	0.39356 (8)	0.0423 (6)
C3	0.89481 (12)	−0.20157 (19)	0.34982 (7)	0.0330 (5)
C4	0.61774 (13)	−0.23377 (19)	0.32288 (7)	0.0345 (5)
C5	0.74379 (13)	−0.06471 (19)	0.38783 (7)	0.0343 (5)
C6	0.76558 (13)	−0.38663 (19)	0.28428 (7)	0.0355 (5)
O11	0.91032 (9)	−0.00879 (15)	0.17216 (6)	0.0497 (4)
N11	1.01758 (11)	−0.19862 (15)	0.17360 (6)	0.0375 (4)
C11	0.98804 (15)	−0.0634 (2)	0.16157 (9)	0.0498 (6)
H11A	1.0281	−0.0024	0.1436	0.060*
C12	0.9633 (2)	−0.3012 (3)	0.20322 (11)	0.0780 (9)
H12A	0.9051	−0.2533	0.2113	0.117*
H12B	1.0010	−0.3292	0.2362	0.117*
H12C	0.9477	−0.3893	0.1819	0.117*
C13	1.10889 (17)	−0.2555 (3)	0.15783 (11)	0.0728 (8)
H13A	1.1388	−0.1791	0.1382	0.109*
H13B	1.0969	−0.3427	0.1355	0.109*
H13C	1.1507	−0.2817	0.1895	0.109*
O21	0.65476 (10)	0.17992 (17)	0.07426 (6)	0.0552 (5)
N21	0.52028 (13)	0.2271 (2)	0.01934 (7)	0.0661 (7)
C21	0.56920 (19)	0.1999 (3)	0.06541 (10)	0.0799 (10)
H21A	0.5344	0.1952	0.0950	0.096*
C22	0.4180 (2)	0.2541 (6)	0.01325 (16)	0.166 (2)
H22A	0.3956	0.2606	0.0482	0.249*
H22B	0.3858	0.1730	−0.0066	0.249*
H22C	0.4046	0.3466	−0.0058	0.249*
C23	0.5664 (3)	0.2204 (6)	−0.02893 (14)	0.177 (2)
H23A	0.6341	0.2045	−0.0199	0.265*
H23B	0.5562	0.3131	−0.0483	0.265*
H23C	0.5399	0.1389	−0.0510	0.265*
O31	0.76439 (11)	−0.12171 (15)	0.09430 (6)	0.0560 (5)
N31	0.84303 (14)	−0.2959 (2)	0.05046 (8)	0.0702 (7)
C31	0.82320 (17)	−0.1603 (3)	0.06272 (9)	0.0586 (7)
H31A	0.8555	−0.0841	0.0467	0.070*
C32	0.7970 (3)	−0.4209 (3)	0.07216 (15)	0.1221 (16)
H32A	0.7535	−0.3860	0.0966	0.183*
H32B	0.8445	−0.4850	0.0911	0.183*
H32C	0.7619	−0.4763	0.0434	0.183*
C33	0.9128 (2)	−0.3298 (4)	0.01325 (13)	0.1303 (12)
H33A	0.9399	−0.2380	0.0015	0.195*
H33B	0.8818	−0.3825	−0.0174	0.195*
H33C	0.9630	−0.3914	0.0310	0.195*
O41	0.61011 (9)	−0.03425 (14)	0.15380 (6)	0.0480 (4)
N41	0.50862 (11)	−0.22288 (17)	0.17106 (7)	0.0427 (5)
C41	0.5908 (2)	−0.1600 (3)	0.16588 (11)	0.0877 (10)
H41A	0.6436	−0.2232	0.1727	0.105*
C42	0.4227 (2)	−0.1384 (4)	0.16923 (17)	0.1362 (17)
H42A	0.4356	−0.0358	0.1606	0.204*
H42B	0.3984	−0.1427	0.2037	0.204*
H42C	0.3759	−0.1793	0.1422	0.204*
C43	0.4986 (3)	−0.3799 (3)	0.18378 (15)	0.1233 (16)
H43A	0.5599	−0.4286	0.1846	0.185*
H43B	0.4539	−0.4262	0.1568	0.185*
H43C	0.4752	−0.3893	0.2184	0.185*
O1W	0.85266 (9)	0.19122 (15)	0.08417 (5)	0.0453 (4)
O2W	0.85180 (8)	0.29597 (14)	0.19204 (6)	0.0463 (4)
O3W	0.65879 (9)	0.27871 (14)	0.18678 (6)	0.0460 (4)
O4W	0.82773 (12)	0.22991 (16)	−0.02060 (5)	0.0576 (5)
H1WA	0.9072 (13)	0.2239 (19)	0.0975 (7)	0.046 (5)*
H1WB	0.8378 (14)	0.212 (2)	0.0476 (8)	0.053 (6)*
H2WA	0.8323 (15)	0.366 (2)	0.2115 (8)	0.058 (6)*
H2WB	0.9091 (18)	0.306 (3)	0.1890 (10)	0.092 (8)*
H3WA	0.5975 (14)	0.274 (2)	0.1901 (8)	0.055 (6)*
H4WA	0.8101 (17)	0.136 (3)	−0.0348 (10)	0.085 (8)*
H3WB	0.6765 (15)	0.341 (2)	0.2056 (8)	0.059 (6)*
H4WB	0.794 (2)	0.308 (3)	−0.0445 (13)	0.138 (12)*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Gd1	0.02333 (4)	0.02492 (4)	0.02533 (4)	0.00009 (4)	0.00220 (3)	0.00024 (3)
Fe1	0.02103 (11)	0.02664 (11)	0.02651 (11)	0.00055 (10)	0.00424 (9)	0.00055 (10)
N1	0.0393 (8)	0.0490 (9)	0.0365 (8)	−0.0004 (8)	0.0065 (7)	0.0098 (7)
N2	0.0991 (15)	0.0506 (10)	0.0586 (11)	0.0024 (11)	0.0095 (11)	0.0229 (9)
N3	0.0259 (8)	0.0639 (11)	0.0679 (11)	0.0040 (8)	0.0045 (8)	0.0035 (9)
N4	0.0245 (8)	0.0607 (10)	0.0726 (12)	−0.0013 (8)	0.0058 (8)	0.0041 (9)
N5	0.0777 (12)	0.0519 (9)	0.0498 (10)	0.0015 (10)	0.0162 (9)	−0.0223 (8)
N6	0.0549 (10)	0.0477 (9)	0.0597 (10)	−0.0036 (9)	0.0155 (8)	−0.0197 (8)
C1	0.0241 (8)	0.0352 (9)	0.0309 (8)	−0.0022 (8)	0.0019 (7)	−0.0020 (8)
C2	0.0482 (11)	0.0386 (10)	0.0413 (10)	0.0007 (9)	0.0097 (9)	0.0005 (9)
C3	0.0281 (8)	0.0374 (9)	0.0344 (9)	0.0058 (8)	0.0080 (7)	0.0063 (8)
C4	0.0288 (9)	0.0353 (9)	0.0402 (10)	−0.0011 (8)	0.0072 (8)	0.0037 (8)
C5	0.0287 (9)	0.0379 (9)	0.0367 (9)	−0.0011 (8)	0.0051 (8)	0.0028 (8)
C6	0.0307 (9)	0.0375 (9)	0.0395 (9)	0.0028 (8)	0.0092 (8)	−0.0017 (8)
O11	0.0370 (7)	0.0562 (8)	0.0563 (8)	0.0208 (6)	0.0066 (6)	0.0051 (7)
N11	0.0368 (8)	0.0312 (7)	0.0444 (9)	0.0098 (7)	0.0038 (7)	0.0017 (7)
C11	0.0440 (11)	0.0528 (12)	0.0530 (12)	0.0046 (10)	0.0072 (10)	0.0045 (10)
C12	0.0874 (18)	0.0626 (14)	0.0864 (18)	−0.0077 (14)	0.0199 (15)	0.0150 (13)
C13	0.0647 (14)	0.0724 (15)	0.0844 (17)	0.0257 (12)	0.0217 (13)	0.0043 (13)
O21	0.0401 (7)	0.0779 (9)	0.0455 (8)	0.0071 (8)	−0.0054 (6)	0.0125 (7)
N21	0.0400 (10)	0.1145 (15)	0.0418 (10)	0.0105 (11)	−0.0041 (8)	0.0176 (10)
C21	0.0626 (15)	0.126 (2)	0.0510 (14)	0.0039 (16)	0.0055 (12)	0.0204 (15)
C22	0.0499 (17)	0.311 (5)	0.137 (3)	0.043 (3)	0.0088 (19)	0.081 (3)
C23	0.105 (3)	0.357 (6)	0.068 (2)	0.009 (4)	0.009 (2)	0.039 (3)
O31	0.0603 (9)	0.0449 (7)	0.0631 (9)	−0.0025 (7)	0.0088 (7)	−0.0218 (7)
N31	0.0724 (12)	0.0618 (10)	0.0717 (12)	0.0284 (10)	−0.0139 (10)	−0.0340 (9)
C31	0.0610 (14)	0.0553 (12)	0.0589 (13)	0.0005 (12)	0.0034 (11)	−0.0186 (11)
C32	0.178 (4)	0.0548 (16)	0.127 (3)	0.017 (2)	−0.011 (3)	−0.0113 (17)
C33	0.092 (2)	0.169 (2)	0.126 (2)	0.0545 (19)	−0.0043 (18)	−0.0920 (17)
O41	0.0422 (7)	0.0406 (7)	0.0608 (8)	−0.0169 (6)	0.0042 (7)	0.0067 (7)
N41	0.0372 (8)	0.0359 (8)	0.0543 (10)	−0.0134 (7)	0.0027 (8)	0.0002 (7)
C41	0.0928 (19)	0.1013 (18)	0.0659 (17)	−0.0461 (16)	−0.0054 (15)	−0.0005 (15)
C42	0.074 (2)	0.176 (3)	0.161 (3)	0.043 (2)	0.025 (2)	−0.015 (3)
C43	0.176 (4)	0.0630 (17)	0.122 (3)	−0.020 (2)	−0.027 (3)	0.0146 (18)
O1W	0.0397 (7)	0.0665 (8)	0.0284 (6)	−0.0157 (7)	−0.0022 (6)	0.0076 (6)
O2W	0.0278 (6)	0.0488 (7)	0.0648 (8)	−0.0090 (6)	0.0165 (6)	−0.0259 (6)
O3W	0.0233 (6)	0.0501 (7)	0.0651 (8)	0.0021 (6)	0.0070 (6)	−0.0209 (7)
O4W	0.0843 (11)	0.0523 (8)	0.0338 (7)	−0.0072 (8)	−0.0043 (7)	0.0005 (6)

Geometric parameters (Å, º)

Gd1—O11	2.348 (1)	C22—H22A	0.9600
Gd1—O21	2.360 (1)	C22—H22B	0.9600
Gd1—O31	2.382 (1)	C22—H22C	0.9600
Gd1—O41	2.367 (1)	C23—H23A	0.9600
Gd1—O1W	2.382 (1)	C23—H23B	0.9600
Gd1—O2W	2.404 (1)	C23—H23C	0.9600
Gd1—O3W	2.387 (1)	O31—C31	1.248 (3)
Gd1—N1	2.449 (2)	N31—C31	1.283 (3)
Fe1—C1	1.934 (2)	N31—C32	1.422 (4)
Fe1—C4	1.9352 (18)	N31—C33	1.451 (4)
Fe1—C2	1.9384 (19)	C31—H31A	0.9300
Fe1—C3	1.9392 (17)	C32—H32A	0.9600
Fe1—C5	1.9423 (18)	C32—H32B	0.9600
Fe1—C6	1.9520 (18)	C32—H32C	0.9600
N1—C1	1.149 (2)	C33—H33A	0.9600
N2—C2	1.147 (3)	C33—H33B	0.9600
N3—C3	1.146 (2)	C33—H33C	0.9600
N4—C4	1.143 (2)	O41—C41	1.198 (3)
N5—C5	1.154 (2)	N41—C41	1.298 (3)
N6—C6	1.149 (2)	N41—C42	1.414 (4)
O11—C11	1.246 (3)	N41—C43	1.444 (3)
N11—C11	1.298 (2)	C41—H41A	0.9300
N11—C12	1.442 (3)	C42—H42A	0.9600
N11—C13	1.467 (3)	C42—H42B	0.9600
C11—H11A	0.9300	C42—H42C	0.9600
C12—H12A	0.9600	C43—H43A	0.9600
C12—H12B	0.9600	C43—H43B	0.9600
C12—H12C	0.9600	C43—H43C	0.9600
C13—H13A	0.9600	O1W—H1WA	0.850 (18)
C13—H13B	0.9600	O1W—H1WB	0.932 (19)
C13—H13C	0.9600	O2W—H2WA	0.85 (2)
O21—C21	1.207 (3)	O2W—H2WB	0.82 (3)
N21—C21	1.295 (3)	O3W—H3WA	0.87 (2)
N21—C23	1.429 (4)	O3W—H3WB	0.75 (2)
N21—C22	1.443 (4)	O4W—H4WA	0.93 (2)
C21—H21A	0.9300	O4W—H4WB	1.00 (3)
O11—Gd1—O21	140.86 (5)	H13B—C13—H13C	109.5
O11—Gd1—O41	124.98 (5)	C21—O21—Gd1	134.10 (16)
O21—Gd1—O41	74.78 (5)	C21—N21—C23	119.8 (2)
O11—Gd1—O31	73.95 (5)	C21—N21—C22	123.1 (2)
O21—Gd1—O31	81.84 (5)	C23—N21—C22	116.9 (3)
O41—Gd1—O31	74.02 (5)	O21—C21—N21	127.4 (2)
O11—Gd1—O1W	74.84 (5)	O21—C21—H21A	116.3
O21—Gd1—O1W	71.03 (5)	N21—C21—H21A	116.3
O41—Gd1—O1W	139.51 (4)	N21—C22—H22A	109.5
O31—Gd1—O1W	80.22 (5)	N21—C22—H22B	109.5
O11—Gd1—O3W	136.57 (5)	H22A—C22—H22B	109.5
O21—Gd1—O3W	76.47 (5)	N21—C22—H22C	109.5
O41—Gd1—O3W	77.12 (4)	H22A—C22—H22C	109.5
O31—Gd1—O3W	147.52 (5)	H22B—C22—H22C	109.5
O1W—Gd1—O3W	114.23 (5)	N21—C23—H23A	109.5
O11—Gd1—O2W	75.00 (4)	N21—C23—H23B	109.5
O21—Gd1—O2W	111.73 (5)	H23A—C23—H23B	109.5
O41—Gd1—O2W	141.51 (5)	N21—C23—H23C	109.5
O31—Gd1—O2W	143.28 (5)	H23A—C23—H23C	109.5
O1W—Gd1—O2W	73.14 (4)	H23B—C23—H23C	109.5
O3W—Gd1—O2W	68.43 (4)	C31—O31—Gd1	131.52 (14)
O11—Gd1—N1	73.51 (5)	C31—N31—C32	121.8 (2)
O21—Gd1—N1	143.68 (5)	C31—N31—C33	121.8 (2)
O41—Gd1—N1	73.09 (5)	C32—N31—C33	116.5 (2)
O31—Gd1—N1	104.86 (5)	O31—C31—N31	125.8 (2)
O1W—Gd1—N1	144.94 (5)	O31—C31—H31A	117.1
O3W—Gd1—N1	80.27 (5)	N31—C31—H31A	117.1
O2W—Gd1—N1	84.42 (5)	N31—C32—H32A	109.5
C1—Fe1—C4	89.23 (7)	N31—C32—H32B	109.5
C1—Fe1—C2	177.11 (8)	H32A—C32—H32B	109.5
C4—Fe1—C2	92.82 (8)	N31—C32—H32C	109.5
C1—Fe1—C3	88.65 (7)	H32A—C32—H32C	109.5
C4—Fe1—C3	176.35 (7)	H32B—C32—H32C	109.5
C2—Fe1—C3	89.40 (8)	N31—C33—H33A	109.5
C1—Fe1—C5	91.94 (7)	N31—C33—H33B	109.5
C4—Fe1—C5	88.97 (7)	H33A—C33—H33B	109.5
C2—Fe1—C5	90.13 (8)	N31—C33—H33C	109.5
C3—Fe1—C5	88.13 (7)	H33A—C33—H33C	109.5
C1—Fe1—C6	88.48 (7)	H33B—C33—H33C	109.5
C4—Fe1—C6	89.54 (7)	C41—O41—Gd1	133.31 (17)
C2—Fe1—C6	89.50 (8)	C41—N41—C42	121.7 (2)
C3—Fe1—C6	93.37 (7)	C41—N41—C43	123.2 (2)
C5—Fe1—C6	178.45 (8)	C42—N41—C43	114.8 (3)
C1—N1—Gd1	162.6 (1)	O41—C41—N41	130.9 (3)
N1—C1—Fe1	177.2 (2)	O41—C41—H41A	114.5
N2—C2—Fe1	178.6 (2)	N41—C41—H41A	114.5
N3—C3—Fe1	178.50 (18)	N41—C42—H42A	109.5
N4—C4—Fe1	177.98 (17)	N41—C42—H42B	109.5
N5—C5—Fe1	179.56 (19)	H42A—C42—H42B	109.5
N6—C6—Fe1	178.15 (17)	N41—C42—H42C	109.5
C11—O11—Gd1	154.04 (14)	H42A—C42—H42C	109.5
C11—N11—C12	122.27 (18)	H42B—C42—H42C	109.5
C11—N11—C13	121.50 (18)	N41—C43—H43A	109.5
C12—N11—C13	116.22 (17)	N41—C43—H43B	109.5
O11—C11—N11	125.2 (2)	H43A—C43—H43B	109.5
O11—C11—H11A	117.4	N41—C43—H43C	109.5
N11—C11—H11A	117.4	H43A—C43—H43C	109.5
N11—C12—H12A	109.5	H43B—C43—H43C	109.5
N11—C12—H12B	109.5	Gd1—O1W—H1WA	113.7 (13)
H12A—C12—H12B	109.5	Gd1—O1W—H1WB	131.4 (12)
N11—C12—H12C	109.5	H1WA—O1W—H1WB	114.3 (17)
H12A—C12—H12C	109.5	Gd1—O2W—H2WA	126.8 (14)
H12B—C12—H12C	109.5	Gd1—O2W—H2WB	122.6 (17)
N11—C13—H13A	109.5	H2WA—O2W—H2WB	111 (2)
N11—C13—H13B	109.5	Gd1—O3W—H3WA	128.2 (12)
H13A—C13—H13B	109.5	Gd1—O3W—H3WB	125.8 (16)
N11—C13—H13C	109.5	H3WA—O3W—H3WB	104 (2)
H13A—C13—H13C	109.5	H4WA—O4W—H4WB	108 (2)

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O4W—H4WB···N5^i	1.00 (3)	1.84 (2)	2.842 (3)	176 (3)
O1W—H1WA···N3^ii	0.85 (2)	2.03 (2)	2.870 (3)	169 (2)
O1W—H1WB···O4W	0.93 (2)	1.70 (2)	2.623 (2)	170 (2)
O2W—H2WA···N6^iii	0.85 (2)	1.98 (2)	2.832 (3)	170 (2)
O2W—H2WB···N3^ii	0.82 (3)	2.10 (3)	2.842 (3)	152 (3)
O3W—H3WA···N4^iv	0.87 (2)	1.86 (2)	2.723 (3)	172 (2)
O4W—H4WA···N2^v	0.93 (2)	1.90 (2)	2.829 (3)	170 (2)
O3W—H3WB···N6^iii	0.75 (2)	2.29 (2)	3.015 (3)	163 (2)

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