Supra­molecular architectures in metal(II) (Cd/Zn) halide/nitrate complexes of cytosine/5-fluoro­cytosine

Three new metal(II)–cytosine (Cy)/5-fluoro­cytosine (5FC) complexes, namely bis­(4-amino-1,2-di­hydro­pyrimidin-2-one-κN³)di­iodido­cadmium(II) or bis­(cyto­sine)di­iodido­cadmium(II), [CdI₂(C₄H₅N₃O)₂], (I), bis­(4-amino-1,2-di­hydro­py­rimi­din-2-one-κN³)bis­(nitrato-κ²O,O′)cadmium(II) or bis­(cytosine)bis­(ni­trato)cadmium(II), [Cd(NO₃)₂(C₄H₅N₃O)₂], (II), and (6-amino-5-fluoro-1,2-di­hydro­pyrimidin-2-one-κN³)aqua­dibromido­zinc(II)–6-amino-5-fluoro-1,2-di­hydro­py­rimidin-2-one (1/1) or (6-amino-5-fluoro­cytosine)aqua­dibromido­zinc(II)–4-amino-5-fluoro­cytosine (1/1), [ZnBr₂(C₄H₅FN₃O)(H₂O)]·C₄H₅FN₃O, (III), have been synthesized and characterized by single-crystal X-ray diffraction. In complex (I), the Cd^II ion is coordinated to two iodide ions and the endocyclic N atoms of the two cytosine mol­ecules, leading to a distorted tetra­hedral geometry. The structure is isotypic with [CdBr₂(C₄H₅N₃O)₂] [Mu­thiah et al. (2001). Acta Cryst. E57, m558–m560]. In compound (II), each of the two cytosine mol­ecules coordinates to the Cd^II ion in a bidentate chelating mode via the endocyclic N atom and the O atom. Each of the two nitrate ions also coordinates in a bidentate chelating mode, forming a bicapped distorted octa­hedral geometry around cadmium. The typical inter­ligand N—H...O hydrogen bond involving two cytosine mol­ecules is also present. In compound (III), one zinc-coordinated 5FC ligand is cocrystallized with another uncoordinated 5FC mol­ecule. The Zn^II atom coordinates to the N(1) atom (systematic numbering) of 5FC, displacing the proton to the N(3) position. This N(3)—H tautomer of 5FC mimics N(3)-protonated cytosine in forming a base pair (via three hydrogen bonds) with 5FC in the lattice, generating two fused R₂²(8) motifs. The distorted tetra­hedral geometry around zinc is completed by two bromide ions and a water mol­ecule. The coordinated and nonccordinated 5FCs are stacked over one another along the a-axis direction, forming the rungs of a ladder motif, whereas Zn—Br bonds and N—H...Br hydrogen bonds form the rails of the ladder. The coordinated water mol­ecules bridge the two types of 5FC molecules via O—H...O hydrogen bonds. The cytosine mol­ecules are coordinated directly to the metal ion in each of the complexes and are hydrogen bonded to the bromide, iodide or nitrate ions. In compound (III), the uncoordinated 5FC mol­ecule pairs with the coordinated 5FC ligand through three hydrogen bonds. The crystal structures are further stabilized by N—H...O, N—H...N, O—H...O, N—H...I and N—H...Br hydrogen bonds, and stacking inter­actions.

Computing details

For all structures, data collection: APEX2 (Bruker, 2014); cell refinement: SAINT (Bruker, 2014); data reduction: SAINT (Bruker, 2014); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL2018 (Sheldrick, 2015) and shelXle (Hübschle et al., 2011); molecular graphics: ORTEP-3 (Farrugia, 2012), PLATON (Spek, 2009) and Mercury (Macrae et al., 2008). Software used to prepare material for publication: PLATON (Spek, 2009) and publCIF (Westrip (2010) for (I), (II); PLATON (Spek, 2009) and publCIF (Westrip, 2010) for (III).

Bis(4-amino-1,2-dihydropyrimidin-2-one-κN³)diiodidocadmium(II) (I)

Crystal data

[CdI2(C4H5N3O)2]	Z = 2
Mr = 588.42	F(000) = 540
Triclinic, P1	Dx = 2.712 Mg m^−3
a = 7.2911 (3) Å	Mo Kα radiation, λ = 0.71073 Å
b = 8.1724 (3) Å	Cell parameters from 9533 reflections
c = 12.5766 (5) Å	θ = 2.9–33.3°
α = 89.1090 (13)°	µ = 5.81 mm^−1
β = 74.2345 (13)°	T = 100 K
γ = 87.4815 (13)°	Needle, colourless
V = 720.49 (5) Å^3	0.37 × 0.16 × 0.09 mm

Data collection

Bruker D8 Quest CMOS diffractometer	4587 independent reflections
Radiation source: I-mu-S microsource X-ray tube	4155 reflections with I > 2σ(I)
Laterally graded multilayer (Goebel) mirror monochromator	Rint = 0.022
ω and phi scans	θmax = 33.3°, θmin = 2.9°
Absorption correction: multi-scan (APEX2; Bruker, 2014)	h = −10→10
Tmin = 0.553, Tmax = 0.747	k = −10→12
13024 measured reflections	l = −17→17

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)] = 0.021	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.043	H-atom parameters constrained
S = 1.13	w = 1/[σ^2(Fo^2) + (0.0077P)^2 + 1.3973P] where P = (Fo^2 + 2Fc^2)/3
4587 reflections	(Δ/σ)max = 0.001
172 parameters	Δρmax = 1.68 e Å^−3
0 restraints	Δρmin = −0.95 e Å^−3

Special details

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

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

	x	y	z	Uiso*/Ueq
Cd1	0.87609 (2)	0.14376 (2)	0.25161 (2)	0.01134 (4)
I1	0.59773 (2)	−0.08383 (2)	0.32498 (2)	0.01195 (4)
I2	1.19156 (2)	−0.03888 (2)	0.12852 (2)	0.01322 (4)
N1A	0.6998 (3)	0.4253 (3)	0.55241 (17)	0.0123 (4)
H1A	0.597896	0.490643	0.575526	0.015*
C2A	0.7324 (3)	0.3487 (3)	0.4521 (2)	0.0117 (4)
N3A	0.8938 (3)	0.2502 (3)	0.41526 (17)	0.0114 (4)
C4A	1.0176 (3)	0.2304 (3)	0.4772 (2)	0.0125 (4)
C5A	0.9823 (4)	0.3063 (3)	0.5830 (2)	0.0146 (5)
H5A	1.067887	0.289855	0.627581	0.017*
C6A	0.8214 (3)	0.4025 (3)	0.6166 (2)	0.0134 (5)
H6A	0.793117	0.454991	0.686397	0.016*
O2A	0.6180 (3)	0.3681 (2)	0.39503 (15)	0.0166 (4)
N4A	1.1756 (3)	0.1376 (3)	0.43696 (19)	0.0181 (4)
H4A1	1.196418	0.091394	0.371784	0.022*
H4A2	1.259135	0.122467	0.475598	0.022*
N1B	0.8966 (3)	0.6204 (3)	0.10750 (17)	0.0129 (4)
H1B	0.988684	0.690227	0.094725	0.016*
C2B	0.9299 (3)	0.4654 (3)	0.14446 (19)	0.0117 (4)
N3B	0.7903 (3)	0.3547 (3)	0.15504 (17)	0.0111 (4)
C4B	0.6194 (3)	0.4022 (3)	0.13944 (19)	0.0111 (4)
C5B	0.5835 (4)	0.5642 (3)	0.1052 (2)	0.0133 (4)
H5B	0.463915	0.597020	0.093426	0.016*
C6B	0.7259 (4)	0.6697 (3)	0.0900 (2)	0.0141 (5)
H6B	0.707055	0.778935	0.066931	0.017*
O2B	1.0812 (2)	0.4267 (2)	0.16726 (15)	0.0145 (3)
N4B	0.4832 (3)	0.2937 (3)	0.15711 (19)	0.0155 (4)
H4B1	0.505380	0.193509	0.178498	0.019*
H4B2	0.371092	0.322259	0.147417	0.019*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Cd1	0.01133 (8)	0.01104 (8)	0.01197 (8)	0.00050 (6)	−0.00382 (6)	−0.00056 (6)
I1	0.00921 (7)	0.01284 (8)	0.01333 (7)	−0.00011 (5)	−0.00230 (5)	−0.00055 (5)
I2	0.00990 (7)	0.01115 (8)	0.01762 (8)	−0.00074 (5)	−0.00193 (5)	−0.00161 (5)
N1A	0.0104 (9)	0.0144 (10)	0.0117 (9)	0.0021 (7)	−0.0028 (7)	−0.0022 (8)
C2A	0.0105 (10)	0.0129 (11)	0.0117 (11)	0.0006 (8)	−0.0028 (8)	−0.0010 (8)
N3A	0.0111 (9)	0.0102 (9)	0.0123 (9)	0.0018 (7)	−0.0026 (7)	−0.0003 (7)
C4A	0.0094 (10)	0.0123 (11)	0.0149 (11)	0.0002 (8)	−0.0022 (8)	0.0006 (9)
C5A	0.0141 (11)	0.0167 (12)	0.0138 (11)	0.0008 (9)	−0.0054 (9)	−0.0025 (9)
C6A	0.0136 (11)	0.0153 (12)	0.0118 (11)	−0.0021 (9)	−0.0043 (9)	0.0003 (9)
O2A	0.0149 (8)	0.0196 (10)	0.0163 (9)	0.0062 (7)	−0.0066 (7)	−0.0050 (7)
N4A	0.0131 (10)	0.0221 (12)	0.0194 (11)	0.0073 (8)	−0.0060 (8)	−0.0048 (9)
N1B	0.0142 (10)	0.0110 (10)	0.0130 (10)	−0.0033 (7)	−0.0024 (8)	0.0003 (7)
C2B	0.0120 (10)	0.0120 (11)	0.0100 (10)	−0.0018 (8)	−0.0011 (8)	−0.0021 (8)
N3B	0.0099 (9)	0.0118 (10)	0.0116 (9)	−0.0013 (7)	−0.0028 (7)	−0.0004 (7)
C4B	0.0110 (10)	0.0134 (11)	0.0095 (10)	−0.0007 (8)	−0.0034 (8)	−0.0005 (8)
C5B	0.0145 (11)	0.0142 (12)	0.0121 (11)	0.0026 (9)	−0.0054 (9)	−0.0009 (9)
C6B	0.0199 (12)	0.0117 (11)	0.0108 (11)	0.0019 (9)	−0.0046 (9)	−0.0019 (8)
O2B	0.0122 (8)	0.0160 (9)	0.0162 (8)	−0.0011 (6)	−0.0051 (7)	−0.0015 (7)
N4B	0.0119 (9)	0.0147 (11)	0.0218 (11)	−0.0025 (8)	−0.0076 (8)	0.0037 (8)

Geometric parameters (Å, º)

Cd1—N3B	2.256 (2)	N4A—H4A1	0.8800
Cd1—N3A	2.285 (2)	N4A—H4A2	0.8800
Cd1—I1	2.7732 (2)	N1B—C6B	1.365 (3)
Cd1—I2	2.7839 (2)	N1B—C2B	1.377 (3)
N1A—C6A	1.357 (3)	N1B—H1B	0.8800
N1A—C2A	1.375 (3)	C2B—O2B	1.240 (3)
N1A—H1A	0.8800	C2B—N3B	1.369 (3)
C2A—O2A	1.243 (3)	N3B—C4B	1.353 (3)
C2A—N3A	1.371 (3)	C4B—N4B	1.331 (3)
N3A—C4A	1.346 (3)	C4B—C5B	1.421 (3)
C4A—N4A	1.333 (3)	C5B—C6B	1.350 (4)
C4A—C5A	1.430 (3)	C5B—H5B	0.9500
C5A—C6A	1.354 (4)	C6B—H6B	0.9500
C5A—H5A	0.9500	N4B—H4B1	0.8800
C6A—H6A	0.9500	N4B—H4B2	0.8800
N3B—Cd1—N3A	106.32 (7)	C4A—N4A—H4A1	120.0
N3B—Cd1—I1	114.42 (5)	C4A—N4A—H4A2	120.0
N3A—Cd1—I1	101.10 (5)	H4A1—N4A—H4A2	120.0
N3B—Cd1—I2	112.72 (5)	C6B—N1B—C2B	122.3 (2)
N3A—Cd1—I2	117.58 (5)	C6B—N1B—H1B	118.8
I1—Cd1—I2	104.413 (8)	C2B—N1B—H1B	118.8
C6A—N1A—C2A	121.5 (2)	O2B—C2B—N3B	120.9 (2)
C6A—N1A—H1A	119.3	O2B—C2B—N1B	121.3 (2)
C2A—N1A—H1A	119.3	N3B—C2B—N1B	117.8 (2)
O2A—C2A—N3A	120.2 (2)	C4B—N3B—C2B	120.3 (2)
O2A—C2A—N1A	120.8 (2)	C4B—N3B—Cd1	131.29 (16)
N3A—C2A—N1A	119.0 (2)	C2B—N3B—Cd1	105.05 (15)
C4A—N3A—C2A	119.9 (2)	N4B—C4B—N3B	118.6 (2)
C4A—N3A—Cd1	134.33 (16)	N4B—C4B—C5B	120.0 (2)
C2A—N3A—Cd1	105.75 (15)	N3B—C4B—C5B	121.4 (2)
N4A—C4A—N3A	118.0 (2)	C6B—C5B—C4B	117.5 (2)
N4A—C4A—C5A	120.5 (2)	C6B—C5B—H5B	121.3
N3A—C4A—C5A	121.5 (2)	C4B—C5B—H5B	121.3
C6A—C5A—C4A	117.0 (2)	C5B—C6B—N1B	120.4 (2)
C6A—C5A—H5A	121.5	C5B—C6B—H6B	119.8
C4A—C5A—H5A	121.5	N1B—C6B—H6B	119.8
C5A—C6A—N1A	121.2 (2)	C4B—N4B—H4B1	120.0
C5A—C6A—H6A	119.4	C4B—N4B—H4B2	120.0
N1A—C6A—H6A	119.4	H4B1—N4B—H4B2	120.0
C6A—N1A—C2A—O2A	178.6 (2)	C6B—N1B—C2B—O2B	−174.9 (2)
C6A—N1A—C2A—N3A	−1.6 (4)	C6B—N1B—C2B—N3B	5.3 (3)
O2A—C2A—N3A—C4A	179.6 (2)	O2B—C2B—N3B—C4B	174.1 (2)
N1A—C2A—N3A—C4A	−0.2 (3)	N1B—C2B—N3B—C4B	−6.1 (3)
O2A—C2A—N3A—Cd1	−2.7 (3)	O2B—C2B—N3B—Cd1	12.4 (3)
N1A—C2A—N3A—Cd1	177.48 (18)	N1B—C2B—N3B—Cd1	−167.72 (17)
C2A—N3A—C4A—N4A	−178.1 (2)	C2B—N3B—C4B—N4B	−175.9 (2)
Cd1—N3A—C4A—N4A	5.1 (4)	Cd1—N3B—C4B—N4B	−19.7 (3)
C2A—N3A—C4A—C5A	1.9 (4)	C2B—N3B—C4B—C5B	3.9 (3)
Cd1—N3A—C4A—C5A	−174.99 (18)	Cd1—N3B—C4B—C5B	160.09 (18)
N4A—C4A—C5A—C6A	178.1 (2)	N4B—C4B—C5B—C6B	179.1 (2)
N3A—C4A—C5A—C6A	−1.8 (4)	N3B—C4B—C5B—C6B	−0.7 (4)
C4A—C5A—C6A—N1A	0.0 (4)	C4B—C5B—C6B—N1B	−0.1 (4)
C2A—N1A—C6A—C5A	1.7 (4)	C2B—N1B—C6B—C5B	−2.2 (4)

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
N1A—H1A···O2A^i	0.88	1.87	2.741 (3)	172
N1B—H1B···I2^ii	0.88	2.82	3.648 (2)	158
N4A—H4A2···I1^iii	0.88	2.97	3.804 (2)	158
N4B—H4B2···O2B^iv	0.88	2.20	3.051 (3)	164

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

Bis(4-amino-1,2-dihydropyrimidin-2-one-κN³)bis(nitrato-κ²O,O')cadmium(II) (II)

Crystal data

[Cd(NO3)2(C4H5N3O)2]	F(000) = 904
Mr = 458.64	Dx = 2.093 Mg m^−3
Monoclinic, P21/c	Mo Kα radiation, λ = 0.71073 Å
a = 12.9213 (5) Å	Cell parameters from 7918 reflections
b = 8.5142 (3) Å	θ = 2.9–30.5°
c = 13.6486 (6) Å	µ = 1.57 mm^−1
β = 104.259 (1)°	T = 100 K
V = 1455.29 (10) Å^3	Rod, colourless
Z = 4	0.27 × 0.11 × 0.10 mm

Data collection

Bruker D8 Quest CMOS diffractometer	4420 independent reflections
Radiation source: I-mu-S microsource X-ray tube	3778 reflections with I > 2σ(I)
Laterally graded multilayer (Goebel) mirror monochromator	Rint = 0.023
ω and phi scans	θmax = 30.6°, θmin = 2.9°
Absorption correction: multi-scan (APEX2; Bruker, 2014)	h = −17→18
Tmin = 0.679, Tmax = 0.746	k = −12→9
13686 measured reflections	l = −16→19

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)] = 0.026	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.051	H-atom parameters constrained
S = 1.09	w = 1/[σ^2(Fo^2) + (0.0153P)^2 + 1.5457P] where P = (Fo^2 + 2Fc^2)/3
4420 reflections	(Δ/σ)max = 0.001
226 parameters	Δρmax = 0.64 e Å^−3
0 restraints	Δρmin = −0.50 e Å^−3

Special details

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

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

	x	y	z	Uiso*/Ueq
Cd1	0.25348 (2)	0.67094 (2)	0.13527 (2)	0.01015 (4)
N1	0.26097 (13)	0.53225 (19)	0.32746 (13)	0.0131 (3)
N2	0.13840 (13)	0.57194 (19)	−0.05705 (12)	0.0133 (3)
O1	0.33782 (11)	0.61859 (17)	0.31889 (11)	0.0171 (3)
O2	0.17858 (11)	0.52944 (17)	0.25497 (10)	0.0161 (3)
O3	0.26706 (12)	0.45175 (17)	0.40419 (11)	0.0204 (3)
O4	0.12990 (13)	0.51016 (18)	0.02516 (11)	0.0222 (3)
O5	0.19988 (11)	0.68827 (16)	−0.05143 (10)	0.0146 (3)
O6	0.08729 (13)	0.52032 (18)	−0.13933 (11)	0.0229 (3)
N1A	0.52303 (12)	0.38335 (19)	0.14250 (12)	0.0127 (3)
H1A	0.527284	0.281378	0.153259	0.015*
C2A	0.42952 (15)	0.4592 (2)	0.14194 (14)	0.0118 (4)
N3A	0.42396 (12)	0.61685 (19)	0.12501 (12)	0.0112 (3)
C4A	0.50791 (15)	0.6957 (2)	0.10736 (14)	0.0116 (4)
C5A	0.60561 (15)	0.6163 (2)	0.10873 (15)	0.0143 (4)
H5A	0.665508	0.671276	0.097237	0.017*
C6A	0.60976 (15)	0.4611 (2)	0.12688 (14)	0.0139 (4)
H6A	0.673770	0.404913	0.128833	0.017*
O2A	0.35055 (11)	0.38778 (17)	0.15589 (12)	0.0177 (3)
N4A	0.49757 (13)	0.84868 (19)	0.08796 (13)	0.0150 (3)
H4A1	0.436838	0.896263	0.086867	0.018*
H4A2	0.551457	0.902364	0.076225	0.018*
N1B	0.19571 (13)	1.14895 (19)	0.14015 (13)	0.0135 (3)
H1B	0.245468	1.220360	0.142344	0.016*
C2B	0.22186 (15)	0.9935 (2)	0.14032 (13)	0.0107 (3)
N3B	0.14442 (13)	0.88355 (19)	0.13658 (12)	0.0116 (3)
C4B	0.04342 (15)	0.9268 (2)	0.13281 (14)	0.0110 (3)
C5B	0.01607 (15)	1.0895 (2)	0.13319 (14)	0.0127 (4)
H5B	−0.054882	1.121500	0.131071	0.015*
C6B	0.09373 (15)	1.1955 (2)	0.13665 (14)	0.0136 (4)
H6B	0.077550	1.304367	0.136657	0.016*
O2B	0.31492 (11)	0.94957 (16)	0.14597 (11)	0.0158 (3)
N4B	−0.03020 (13)	0.8178 (2)	0.12853 (13)	0.0152 (3)
H4BA	−0.012983	0.717817	0.128165	0.018*
H4BB	−0.096488	0.845051	0.126042	0.018*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Cd1	0.00851 (6)	0.00794 (6)	0.01403 (7)	0.00025 (5)	0.00282 (4)	−0.00097 (5)
N1	0.0145 (8)	0.0099 (7)	0.0164 (8)	0.0017 (6)	0.0064 (6)	−0.0020 (6)
N2	0.0154 (8)	0.0096 (7)	0.0143 (8)	0.0020 (6)	0.0024 (6)	0.0003 (6)
O1	0.0146 (7)	0.0149 (7)	0.0233 (8)	−0.0058 (6)	0.0074 (6)	−0.0041 (6)
O2	0.0111 (6)	0.0188 (7)	0.0180 (7)	−0.0009 (6)	0.0030 (5)	−0.0025 (6)
O3	0.0282 (8)	0.0173 (7)	0.0177 (7)	0.0050 (6)	0.0097 (6)	0.0066 (6)
O4	0.0319 (8)	0.0192 (7)	0.0137 (7)	−0.0118 (7)	0.0026 (6)	0.0043 (6)
O5	0.0132 (6)	0.0145 (7)	0.0167 (7)	−0.0021 (5)	0.0048 (5)	0.0001 (5)
O6	0.0339 (9)	0.0177 (7)	0.0136 (7)	−0.0066 (7)	−0.0008 (6)	−0.0027 (6)
N1A	0.0120 (8)	0.0097 (7)	0.0167 (8)	0.0015 (6)	0.0040 (6)	0.0000 (6)
C2A	0.0104 (8)	0.0121 (9)	0.0127 (9)	0.0005 (7)	0.0026 (7)	−0.0034 (7)
N3A	0.0080 (7)	0.0102 (7)	0.0153 (8)	0.0016 (6)	0.0026 (6)	−0.0005 (6)
C4A	0.0122 (8)	0.0134 (9)	0.0089 (8)	−0.0006 (7)	0.0021 (6)	−0.0003 (7)
C5A	0.0113 (9)	0.0171 (9)	0.0157 (9)	−0.0001 (7)	0.0054 (7)	0.0017 (7)
C6A	0.0098 (8)	0.0178 (10)	0.0146 (9)	0.0027 (7)	0.0039 (7)	0.0007 (7)
O2A	0.0132 (7)	0.0121 (6)	0.0294 (8)	−0.0030 (6)	0.0084 (6)	−0.0036 (6)
N4A	0.0112 (7)	0.0122 (8)	0.0225 (9)	0.0005 (6)	0.0060 (6)	0.0030 (7)
N1B	0.0115 (7)	0.0096 (8)	0.0197 (8)	−0.0020 (6)	0.0043 (6)	−0.0007 (6)
C2B	0.0145 (8)	0.0096 (8)	0.0068 (8)	0.0007 (7)	0.0005 (6)	0.0004 (7)
N3B	0.0141 (8)	0.0082 (7)	0.0126 (8)	0.0001 (6)	0.0037 (6)	−0.0007 (6)
C4B	0.0124 (8)	0.0112 (8)	0.0096 (8)	−0.0009 (7)	0.0030 (7)	0.0004 (7)
C5B	0.0116 (9)	0.0112 (9)	0.0157 (9)	0.0021 (7)	0.0046 (7)	0.0021 (7)
C6B	0.0161 (9)	0.0095 (9)	0.0155 (9)	0.0024 (7)	0.0046 (7)	0.0011 (7)
O2B	0.0128 (7)	0.0158 (7)	0.0193 (7)	0.0024 (6)	0.0046 (5)	−0.0008 (6)
N4B	0.0152 (8)	0.0106 (7)	0.0213 (8)	−0.0016 (7)	0.0073 (6)	−0.0007 (7)

Geometric parameters (Å, º)

Cd1—N3A	2.2882 (15)	C4A—C5A	1.428 (3)
Cd1—N3B	2.2968 (16)	C5A—C6A	1.343 (3)
Cd1—O4	2.3452 (15)	C5A—H5A	0.9500
Cd1—O2	2.4157 (14)	C6A—H6A	0.9500
Cd1—O5	2.4749 (14)	N4A—H4A1	0.8800
Cd1—O2B	2.4945 (14)	N4A—H4A2	0.8800
Cd1—O1	2.5143 (15)	N1B—C2B	1.365 (2)
N1—O3	1.238 (2)	N1B—C6B	1.366 (2)
N1—O2	1.263 (2)	N1B—H1B	0.8800
N1—O1	1.264 (2)	C2B—O2B	1.244 (2)
N2—O6	1.235 (2)	C2B—N3B	1.362 (2)
N2—O5	1.260 (2)	N3B—C4B	1.345 (2)
N2—O4	1.268 (2)	C4B—N4B	1.320 (2)
N1A—C6A	1.363 (2)	C4B—C5B	1.430 (3)
N1A—C2A	1.369 (2)	C5B—C6B	1.342 (3)
N1A—H1A	0.8800	C5B—H5B	0.9500
C2A—O2A	1.242 (2)	C6B—H6B	0.9500
C2A—N3A	1.361 (2)	N4B—H4BA	0.8800
N3A—C4A	1.347 (2)	N4B—H4BB	0.8800
C4A—N4A	1.330 (2)
N3A—Cd1—N3B	139.54 (6)	C4A—N3A—C2A	120.71 (16)
N3A—Cd1—O4	110.92 (6)	C4A—N3A—Cd1	137.79 (13)
N3B—Cd1—O4	98.21 (6)	C2A—N3A—Cd1	101.50 (11)
N3A—Cd1—O2	119.54 (5)	N4A—C4A—N3A	118.55 (17)
N3B—Cd1—O2	92.24 (5)	N4A—C4A—C5A	120.76 (17)
O4—Cd1—O2	79.59 (5)	N3A—C4A—C5A	120.69 (17)
N3A—Cd1—O5	88.77 (5)	C6A—C5A—C4A	117.58 (18)
N3B—Cd1—O5	86.81 (5)	C6A—C5A—H5A	121.2
O4—Cd1—O5	53.22 (5)	C4A—C5A—H5A	121.2
O2—Cd1—O5	131.98 (5)	C5A—C6A—N1A	120.64 (18)
N3A—Cd1—O2B	84.13 (5)	C5A—C6A—H6A	119.7
N3B—Cd1—O2B	55.74 (5)	N1A—C6A—H6A	119.7
O4—Cd1—O2B	138.53 (5)	C4A—N4A—H4A1	120.0
O2—Cd1—O2B	127.55 (5)	C4A—N4A—H4A2	120.0
O5—Cd1—O2B	90.45 (5)	H4A1—N4A—H4A2	120.0
N3A—Cd1—O1	80.67 (5)	C2B—N1B—C6B	121.17 (16)
N3B—Cd1—O1	104.37 (5)	C2B—N1B—H1B	119.4
O4—Cd1—O1	126.50 (5)	C6B—N1B—H1B	119.4
O2—Cd1—O1	52.05 (4)	O2B—C2B—N3B	119.04 (17)
O5—Cd1—O1	168.38 (5)	O2B—C2B—N1B	121.79 (17)
O2B—Cd1—O1	93.25 (5)	N3B—C2B—N1B	119.14 (17)
O3—N1—O2	121.21 (17)	C4B—N3B—C2B	120.66 (16)
O3—N1—O1	120.84 (17)	C4B—N3B—Cd1	143.82 (13)
O2—N1—O1	117.94 (16)	C2B—N3B—Cd1	95.49 (11)
O6—N2—O5	121.53 (16)	N4B—C4B—N3B	119.40 (17)
O6—N2—O4	120.90 (17)	N4B—C4B—C5B	120.35 (17)
O5—N2—O4	117.57 (16)	N3B—C4B—C5B	120.25 (17)
N1—O1—Cd1	92.17 (11)	C6B—C5B—C4B	117.93 (17)
N1—O2—Cd1	96.87 (11)	C6B—C5B—H5B	121.0
N2—O4—Cd1	97.54 (11)	C4B—C5B—H5B	121.0
N2—O5—Cd1	91.61 (10)	C5B—C6B—N1B	120.84 (17)
C6A—N1A—C2A	121.94 (17)	C5B—C6B—H6B	119.6
C6A—N1A—H1A	119.0	N1B—C6B—H6B	119.6
C2A—N1A—H1A	119.0	C2B—O2B—Cd1	89.64 (11)
O2A—C2A—N3A	119.87 (17)	C4B—N4B—H4BA	120.0
O2A—C2A—N1A	121.70 (18)	C4B—N4B—H4BB	120.0
N3A—C2A—N1A	118.43 (17)	H4BA—N4B—H4BB	120.0
O3—N1—O1—Cd1	169.56 (15)	N3A—C4A—C5A—C6A	0.8 (3)
O2—N1—O1—Cd1	−9.66 (16)	C4A—C5A—C6A—N1A	0.5 (3)
O3—N1—O2—Cd1	−169.09 (15)	C2A—N1A—C6A—C5A	−1.0 (3)
O1—N1—O2—Cd1	10.12 (17)	C6B—N1B—C2B—O2B	−178.22 (17)
O6—N2—O4—Cd1	178.26 (15)	C6B—N1B—C2B—N3B	0.2 (3)
O5—N2—O4—Cd1	−2.40 (18)	O2B—C2B—N3B—C4B	178.45 (17)
O6—N2—O5—Cd1	−178.41 (16)	N1B—C2B—N3B—C4B	0.0 (3)
O4—N2—O5—Cd1	2.26 (16)	O2B—C2B—N3B—Cd1	−3.02 (18)
C6A—N1A—C2A—O2A	179.75 (18)	N1B—C2B—N3B—Cd1	178.50 (14)
C6A—N1A—C2A—N3A	0.1 (3)	C2B—N3B—C4B—N4B	179.54 (17)
O2A—C2A—N3A—C4A	−178.41 (17)	Cd1—N3B—C4B—N4B	2.0 (3)
N1A—C2A—N3A—C4A	1.2 (3)	C2B—N3B—C4B—C5B	−0.3 (3)
O2A—C2A—N3A—Cd1	1.0 (2)	Cd1—N3B—C4B—C5B	−177.84 (15)
N1A—C2A—N3A—Cd1	−179.36 (14)	N4B—C4B—C5B—C6B	−179.37 (18)
C2A—N3A—C4A—N4A	177.84 (17)	N3B—C4B—C5B—C6B	0.5 (3)
Cd1—N3A—C4A—N4A	−1.3 (3)	C4B—C5B—C6B—N1B	−0.3 (3)
C2A—N3A—C4A—C5A	−1.7 (3)	C2B—N1B—C6B—C5B	0.0 (3)
Cd1—N3A—C4A—C5A	179.13 (14)	N3B—C2B—O2B—Cd1	2.77 (16)
N4A—C4A—C5A—C6A	−178.71 (18)	N1B—C2B—O2B—Cd1	−178.79 (16)

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
N1A—H1A···O1^i	0.88	2.19	2.850 (2)	132
C5A—H5A···O3^ii	0.95	2.54	3.322 (3)	139
C6A—H6A···O1^i	0.95	2.55	3.043 (2)	112
C6A—H6A···O5^iii	0.95	2.29	3.158 (2)	151
N4A—H4A1···O2B	0.88	1.99	2.803 (2)	153
N4A—H4A2···N1^ii	0.88	2.69	3.426 (2)	141
N4A—H4A2···O1^ii	0.88	2.54	3.176 (2)	129
N4A—H4A2···O3^ii	0.88	2.33	3.142 (2)	153
N1B—H1B···O2A^iv	0.88	1.95	2.823 (2)	175
C5B—H5B···O2^v	0.95	2.61	3.288 (2)	129
C5B—H5B···O5^vi	0.95	2.51	3.328 (2)	144
C6B—H6B···O2^iv	0.95	2.64	3.320 (2)	129
C6B—H6B···O4^iv	0.95	2.52	3.172 (2)	126
C6B—H6B···O6^vi	0.95	2.61	3.372 (3)	138
N4B—H4BA···O6^vii	0.88	2.26	2.984 (2)	139
N4B—H4BB···O3^v	0.88	2.32	3.193 (2)	169

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

(6-Amino-5-fluoro-1,2-dihydropyrimidin-2-one-κN³)aquadibromidozinc(II)–4-amino-5-fluorocytosine (1/1) (III)

Crystal data

[ZnBr2(C4H5FN3O)(H2O)]·C4H5FN3O	Z = 2
Mr = 501.41	F(000) = 484
Triclinic, P1	Dx = 2.361 Mg m^−3
a = 8.0586 (4) Å	Cu Kα radiation, λ = 1.54178 Å
b = 10.1383 (4) Å	Cell parameters from 9809 reflections
c = 10.1842 (4) Å	θ = 4.7–66.4°
α = 89.6438 (13)°	µ = 9.52 mm^−1
β = 68.0189 (12)°	T = 100 K
γ = 67.7878 (12)°	Block, colourless
V = 705.39 (5) Å^3	0.18 × 0.16 × 0.13 mm

Data collection

Bruker Prospector CCD diffractometer	2450 independent reflections
Radiation source: I-mu-S microsource X-ray tube	2443 reflections with I > 2σ(I)
Laterally graded multilayer (Goebel) mirror monochromator	Rint = 0.032
ω and phi scans	θmax = 67.1°, θmin = 4.7°
Absorption correction: multi-scan (APEX2; Bruker, 2014)	h = −9→9
Tmin = 0.542, Tmax = 0.753	k = −11→11
18184 measured reflections	l = −12→11

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)] = 0.020	Hydrogen site location: mixed
wR(F^2) = 0.049	H atoms treated by a mixture of independent and constrained refinement
S = 1.19	w = 1/[σ^2(Fo^2) + (0.0096P)^2 + 1.657P] where P = (Fo^2 + 2Fc^2)/3
2450 reflections	(Δ/σ)max = 0.001
205 parameters	Δρmax = 0.66 e Å^−3
2 restraints	Δρmin = −0.44 e Å^−3

Special details

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

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

	x	y	z	Uiso*/Ueq
Zn1	0.44074 (5)	0.99988 (4)	0.75900 (4)	0.00989 (9)
Br1	0.31345 (4)	0.88345 (3)	0.64335 (3)	0.01187 (8)
O1	0.3172 (3)	0.9713 (2)	0.9638 (2)	0.0150 (4)
H1O1	0.390 (4)	0.927 (3)	1.004 (3)	0.023*
H2O1	0.238 (4)	0.935 (4)	0.976 (4)	0.023*
Br2	0.78739 (4)	0.88203 (3)	0.67107 (3)	0.01302 (8)
N1A	0.3359 (3)	1.2137 (2)	0.7649 (2)	0.0095 (4)
C2A	0.3427 (4)	1.2922 (3)	0.8689 (3)	0.0091 (5)
N3A	0.2510 (3)	1.4411 (2)	0.8868 (2)	0.0099 (4)
H3A	0.254614	1.491478	0.955025	0.012*
C4A	0.1559 (4)	1.5148 (3)	0.8066 (3)	0.0114 (5)
C5A	0.1578 (4)	1.4282 (3)	0.6974 (3)	0.0124 (5)
C6A	0.2454 (4)	1.2833 (3)	0.6799 (3)	0.0109 (5)
H6A	0.244129	1.227833	0.605816	0.013*
N4A	0.0687 (3)	1.6551 (2)	0.8326 (3)	0.0160 (5)
H4AA	0.070883	1.703404	0.902989	0.019*
H4AB	0.007487	1.701608	0.779774	0.019*
O2A	0.4264 (3)	1.23670 (19)	0.94824 (19)	0.0115 (4)
F1A	0.0643 (2)	1.49613 (17)	0.61490 (17)	0.0167 (3)
N1B	−0.1380 (3)	1.1809 (2)	0.7445 (2)	0.0118 (4)
H1B	−0.070081	1.087047	0.730207	0.014*
C2B	−0.1648 (4)	1.2621 (3)	0.8641 (3)	0.0098 (5)
N3B	−0.2546 (3)	1.4081 (2)	0.8802 (2)	0.0102 (4)
C4B	−0.3252 (4)	1.4703 (3)	0.7849 (3)	0.0106 (5)
C5B	−0.3060 (4)	1.3828 (3)	0.6661 (3)	0.0112 (5)
C6B	−0.2119 (4)	1.2394 (3)	0.6472 (3)	0.0117 (5)
H6B	−0.196986	1.179962	0.568293	0.014*
N4B	−0.4157 (3)	1.6124 (2)	0.8034 (2)	0.0141 (5)
H4BA	−0.429178	1.665471	0.877779	0.017*
H4BB	−0.462422	1.653952	0.741252	0.017*
O2B	−0.1057 (3)	1.19945 (19)	0.9541 (2)	0.0130 (4)
F1B	−0.3885 (2)	1.45036 (17)	0.57725 (17)	0.0166 (3)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Zn1	0.01118 (18)	0.00910 (18)	0.01210 (18)	−0.00530 (14)	−0.00632 (14)	0.00354 (13)
Br1	0.01221 (14)	0.01155 (14)	0.01430 (15)	−0.00509 (11)	−0.00757 (11)	0.00104 (10)
O1	0.0211 (10)	0.0178 (10)	0.0135 (10)	−0.0129 (8)	−0.0094 (8)	0.0076 (8)
Br2	0.01005 (14)	0.01136 (14)	0.01919 (15)	−0.00465 (11)	−0.00721 (11)	0.00576 (11)
N1A	0.0095 (10)	0.0103 (11)	0.0096 (10)	−0.0051 (9)	−0.0034 (9)	0.0029 (8)
C2A	0.0049 (11)	0.0090 (12)	0.0111 (12)	−0.0038 (10)	0.0003 (10)	0.0032 (10)
N3A	0.0100 (11)	0.0093 (11)	0.0111 (11)	−0.0047 (9)	−0.0043 (9)	0.0029 (8)
C4A	0.0063 (12)	0.0119 (13)	0.0136 (13)	−0.0040 (10)	−0.0010 (10)	0.0063 (10)
C5A	0.0100 (12)	0.0190 (14)	0.0113 (13)	−0.0072 (11)	−0.0062 (10)	0.0085 (11)
C6A	0.0084 (12)	0.0180 (14)	0.0097 (12)	−0.0099 (11)	−0.0026 (10)	0.0043 (10)
N4A	0.0194 (12)	0.0129 (12)	0.0190 (12)	−0.0067 (10)	−0.0111 (10)	0.0045 (9)
O2A	0.0118 (9)	0.0100 (9)	0.0133 (9)	−0.0038 (7)	−0.0065 (8)	0.0041 (7)
F1A	0.0176 (8)	0.0191 (8)	0.0190 (8)	−0.0072 (7)	−0.0132 (7)	0.0104 (7)
N1B	0.0125 (11)	0.0078 (11)	0.0128 (11)	−0.0034 (9)	−0.0034 (9)	0.0001 (8)
C2B	0.0063 (12)	0.0097 (13)	0.0119 (13)	−0.0049 (10)	−0.0003 (10)	0.0020 (10)
N3B	0.0097 (10)	0.0100 (11)	0.0114 (11)	−0.0061 (9)	−0.0026 (9)	0.0037 (8)
C4B	0.0078 (12)	0.0127 (13)	0.0122 (13)	−0.0075 (10)	−0.0016 (10)	0.0037 (10)
C5B	0.0101 (12)	0.0154 (14)	0.0101 (12)	−0.0070 (11)	−0.0041 (10)	0.0050 (10)
C6B	0.0117 (13)	0.0145 (14)	0.0091 (12)	−0.0080 (11)	−0.0017 (10)	−0.0003 (10)
N4B	0.0174 (12)	0.0097 (11)	0.0143 (11)	−0.0037 (9)	−0.0074 (10)	0.0041 (9)
O2B	0.0159 (9)	0.0092 (9)	0.0149 (9)	−0.0049 (8)	−0.0075 (8)	0.0033 (7)
F1B	0.0195 (8)	0.0183 (8)	0.0164 (8)	−0.0080 (7)	−0.0114 (7)	0.0075 (6)

Geometric parameters (Å, º)

Zn1—N1A	1.999 (2)	C6A—H6A	0.9500
Zn1—O1	2.0200 (19)	N4A—H4AA	0.8800
Zn1—Br2	2.3770 (4)	N4A—H4AB	0.8800
Zn1—Br1	2.3811 (4)	N1B—C6B	1.362 (4)
O1—H1O1	0.828 (18)	N1B—C2B	1.373 (3)
O1—H2O1	0.820 (18)	N1B—H1B	0.8800
N1A—C2A	1.358 (3)	C2B—O2B	1.250 (3)
N1A—C6A	1.361 (3)	C2B—N3B	1.359 (3)
C2A—O2A	1.242 (3)	N3B—C4B	1.341 (3)
C2A—N3A	1.385 (3)	C4B—N4B	1.323 (4)
N3A—C4A	1.357 (3)	C4B—C5B	1.430 (4)
N3A—H3A	0.8800	C5B—C6B	1.337 (4)
C4A—N4A	1.302 (4)	C5B—F1B	1.352 (3)
C4A—C5A	1.413 (4)	C6B—H6B	0.9500
C5A—C6A	1.347 (4)	N4B—H4BA	0.8800
C5A—F1A	1.350 (3)	N4B—H4BB	0.8800
N1A—Zn1—O1	104.91 (8)	C5A—C6A—H6A	118.9
N1A—Zn1—Br2	114.89 (6)	N1A—C6A—H6A	118.9
O1—Zn1—Br2	110.20 (6)	C4A—N4A—H4AA	120.0
N1A—Zn1—Br1	113.44 (6)	C4A—N4A—H4AB	120.0
O1—Zn1—Br1	100.93 (6)	H4AA—N4A—H4AB	120.0
Br2—Zn1—Br1	111.302 (16)	C6B—N1B—C2B	122.9 (2)
Zn1—O1—H1O1	119 (2)	C6B—N1B—H1B	118.6
Zn1—O1—H2O1	113 (2)	C2B—N1B—H1B	118.6
H1O1—O1—H2O1	107 (3)	O2B—C2B—N3B	122.2 (2)
C2A—N1A—C6A	119.3 (2)	O2B—C2B—N1B	119.1 (2)
C2A—N1A—Zn1	116.57 (17)	N3B—C2B—N1B	118.8 (2)
C6A—N1A—Zn1	123.87 (18)	C4B—N3B—C2B	120.1 (2)
O2A—C2A—N1A	123.1 (2)	N4B—C4B—N3B	119.5 (2)
O2A—C2A—N3A	118.8 (2)	N4B—C4B—C5B	120.5 (2)
N1A—C2A—N3A	118.1 (2)	N3B—C4B—C5B	120.0 (2)
C4A—N3A—C2A	124.5 (2)	C6B—C5B—F1B	122.3 (2)
C4A—N3A—H3A	117.7	C6B—C5B—C4B	120.0 (2)
C2A—N3A—H3A	117.7	F1B—C5B—C4B	117.6 (2)
N4A—C4A—N3A	120.9 (2)	C5B—C6B—N1B	118.0 (2)
N4A—C4A—C5A	124.0 (2)	C5B—C6B—H6B	121.0
N3A—C4A—C5A	115.1 (2)	N1B—C6B—H6B	121.0
C6A—C5A—F1A	121.7 (2)	C4B—N4B—H4BA	120.0
C6A—C5A—C4A	120.7 (2)	C4B—N4B—H4BB	120.0
F1A—C5A—C4A	117.5 (2)	H4BA—N4B—H4BB	120.0
C5A—C6A—N1A	122.2 (2)
C6A—N1A—C2A—O2A	−178.2 (2)	Zn1—N1A—C6A—C5A	172.59 (19)
Zn1—N1A—C2A—O2A	7.1 (3)	C6B—N1B—C2B—O2B	174.4 (2)
C6A—N1A—C2A—N3A	2.0 (3)	C6B—N1B—C2B—N3B	−5.7 (4)
Zn1—N1A—C2A—N3A	−172.60 (17)	O2B—C2B—N3B—C4B	−176.3 (2)
O2A—C2A—N3A—C4A	179.5 (2)	N1B—C2B—N3B—C4B	3.8 (3)
N1A—C2A—N3A—C4A	−0.7 (4)	C2B—N3B—C4B—N4B	178.7 (2)
C2A—N3A—C4A—N4A	178.2 (2)	C2B—N3B—C4B—C5B	0.0 (4)
C2A—N3A—C4A—C5A	−1.0 (4)	N4B—C4B—C5B—C6B	179.1 (2)
N4A—C4A—C5A—C6A	−177.7 (3)	N3B—C4B—C5B—C6B	−2.2 (4)
N3A—C4A—C5A—C6A	1.4 (4)	N4B—C4B—C5B—F1B	−2.0 (4)
N4A—C4A—C5A—F1A	0.5 (4)	N3B—C4B—C5B—F1B	176.7 (2)
N3A—C4A—C5A—F1A	179.6 (2)	F1B—C5B—C6B—N1B	−178.3 (2)
F1A—C5A—C6A—N1A	−178.3 (2)	C4B—C5B—C6B—N1B	0.6 (4)
C4A—C5A—C6A—N1A	−0.2 (4)	C2B—N1B—C6B—C5B	3.4 (4)
C2A—N1A—C6A—C5A	−1.6 (4)

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O1—H1O1···O2A^i	0.83 (2)	1.97 (2)	2.754 (3)	159 (3)
O1—H2O1···O2B^ii	0.82 (2)	2.01 (2)	2.783 (3)	158 (3)
N3A—H3A···N3B^iii	0.88	1.97	2.845 (3)	175
N4A—H4AA···O2B^iii	0.88	1.92	2.800 (3)	174
N4A—H4AB···Br2^iv	0.88	2.59	3.455 (2)	168
N1B—H1B···Br1	0.88	2.78	3.511 (2)	141
N1B—H1B···Br2^v	0.88	2.89	3.442 (2)	123
C6B—H6B···Br1^vi	0.95	2.82	3.689 (3)	153
N4B—H4BA···O2A^iii	0.88	2.05	2.921 (3)	172
N4B—H4BB···Br1^iv	0.88	2.79	3.611 (2)	155

Symmetry codes: (i) −x+1, −y+2, −z+2; (ii) −x, −y+2, −z+2; (iii) −x, −y+3, −z+2; (iv) x−1, y+1, z; (v) x−1, y, z; (vi) −x, −y+2, −z+1.