Crystal structure of poly[(μ₃-4-amino-1,2,5-oxa­diazole-3-hydroxamato)thallium(I)]

The thallium(I) atom in the polymeric title compound is bonded to four O atoms, with the lone pair electrons stereochemically active.

Key indicators

• Single-crystal X-ray study
• T = 298 K
• Mean [sigma](C-C) = 0.013 Å
• H-atom completeness 67%
• R factor = 0.045
• wR factor = 0.111
• Data-to-parameter ratio = 14.5

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT971_ALERT_2_A Check Calcd Resid. Dens.  0.88A   From Tl1             6.31 eA-3

Author Response: Electron density is close to a very heavy atom. Its position was indicated in the refinement section.

PLAT973_ALERT_2_A Check Calcd Positive Resid. Density on       Tl1       3.08 eA-3

Author Response: Electron density is close to a very heavy atom. Its position was indicated in the refinement section.

Alert level B
PLAT971_ALERT_2_B Check Calcd Resid. Dens.  1.02A   From Tl1             2.66 eA-3

Author Response: Electron density is close to a very heavy atom. Its position was indicated in the refinement section.

Alert level C
DIFMX02_ALERT_1_C  The maximum difference density is > 0.1*ZMAX*0.75
            The relevant atom site should be identified.
PLAT041_ALERT_1_C Calc. and Reported SumFormula    Strings  Differ     Please Check
PLAT043_ALERT_1_C Calculated and Reported Mol. Weight Differ by ..       0.99 Check
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       2.76 Report
PLAT097_ALERT_2_C Large Reported Max.  (Positive) Residual Density       6.17 eA-3
PLAT342_ALERT_3_C Low Bond Precision on  C-C Bonds ...............     0.0125 Ang.
PLAT353_ALERT_3_C Long   N-H (N0.87,N1.01A)  N4       - H4B      .       1.01 Ang.
PLAT480_ALERT_4_C Long H...A H-Bond Reported H4B      ..N1       .       2.65 Ang.
PLAT911_ALERT_3_C Missing FCF Refl Between Thmin & STh/L=    0.600          6 Report
PLAT972_ALERT_2_C Check Calcd Resid. Dens.  0.82A   From Tl1            -2.37 eA-3
PLAT972_ALERT_2_C Check Calcd Resid. Dens.  0.76A   From Tl1            -2.13 eA-3
PLAT972_ALERT_2_C Check Calcd Resid. Dens.  0.76A   From Tl1            -2.00 eA-3
PLAT972_ALERT_2_C Check Calcd Resid. Dens.  0.85A   From Tl1            -1.62 eA-3
PLAT975_ALERT_2_C Check Calcd Resid. Dens.  0.95A   From O1              0.73 eA-3
PLAT978_ALERT_2_C Number C-C Bonds with Positive Residual Density.          0 Info

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:C3 H3 N4 O3 Tl1
            Atom count from the _atom_site data:  C3 H2 N4 O3 Tl1
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    4
           From the CIF: _chemical_formula_sum  C3 H3 N4 O3 Tl
           TEST: Compare cell contents of formula and atom_site data

           atom    Z*formula  cif sites diff
           C         12.00     12.00    0.00
           H         12.00      8.00    4.00
           N         16.00     16.00    0.00
           O         12.00     12.00    0.00
           Tl         4.00      4.00    0.00
PLAT004_ALERT_5_G Polymeric Structure Found with Maximum Dimension          1 Info
PLAT007_ALERT_5_G Number of Unrefined Donor-H Atoms ..............          2 Report
PLAT042_ALERT_1_G Calc. and Reported MoietyFormula Strings  Differ     Please Check
PLAT395_ALERT_2_G Deviating  X-O-Y    Angle From 120 for O3             110.1 Degree
PLAT764_ALERT_4_G Overcomplete CIF Bond List Detected (Rep/Expd) .       1.43 Ratio
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle(s) in CIF . #         47 Check
              N2   -O3   -TL1     1.555   1.555   2.556             29.70 Deg.
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle(s) in CIF . #         51 Check
              N2   -O3   -TL1     1.555   1.555   2.546             36.60 Deg.
PLAT794_ALERT_5_G Tentative Bond Valency for Tl1       (I)       .       0.84 Info
PLAT910_ALERT_3_G Missing # of FCF Reflection(s) Below Theta(Min).          2 Note
PLAT933_ALERT_2_G Number of OMIT Records in Embedded .res File ...         11 Note
PLAT961_ALERT_5_G Dataset Contains no Negative Intensities .......     Please Check

   2 ALERT level A = Most likely a serious problem - resolve or explain
   1 ALERT level B = A potentially serious problem, consider carefully
  15 ALERT level C = Check. Ensure it is not caused by an omission or oversight
  14 ALERT level G = General information/check it is not something unexpected

   6 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  14 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
   4 ALERT type 4 Improvement, methodology, query or suggestion
   4 ALERT type 5 Informative message, check


checkCIF publication errors

Alert level A
PUBL024_ALERT_1_A The number of authors is greater than 5.
              Please specify the role of each of the co-authors
              for your paper.

   1 ALERT level A = Data missing that is essential or data in wrong format
   0 ALERT level G = General alerts. Data that may be required is missing

---

Computing details

Data collection: CrysAlis PRO (Agilent, 2012); cell refinement: CrysAlis PRO (Agilent, 2012); data reduction: CrysAlis PRO (Agilent, 2012); program(s) used to solve structure: SHELXT (Sheldrick, 2015); program(s) used to refine structure: olex2.refine (Bourhis et al., 2015); molecular graphics: OLEX2 (Dolomanov et al., 2009); software used to prepare material for publication: OLEX2 (Dolomanov et al., 2009).

Poly[(µ₃-4-amino-1,2,5-oxadiazole-3-hydroxamato)thallium(I)]

Crystal data

[Tl(C3H3N4O3)]	F(000) = 612
Mr = 347.46	Dx = 3.610 Mg m^−3
Monoclinic, P21/c	Mo Kα radiation, λ = 0.71073 Å
a = 10.0731 (4) Å	Cell parameters from 216 reflections
b = 3.74576 (18) Å	θ = 4.4–22.3°
c = 16.9805 (6) Å	µ = 25.30 mm^−1
β = 95.808 (4)°	T = 298 K
V = 637.41 (5) Å^3	Block, clear colourless
Z = 4	0.2 × 0.2 × 0.2 mm

Data collection

Agilent Xcalibur Sapphire3 CCD diffractometer	1320 reflections with I > 2σ(I)
ω scans	Rint = 0.056
Absorption correction: multi-scan (CrysAlis PRO; Agilent, 2012)	θmax = 27.5°, θmin = 3.0°
Tmin = 0.231, Tmax = 1.000	h = −13→13
4634 measured reflections	k = −4→4
1452 independent reflections	l = −22→19

Refinement

Refinement on F^2	0 restraints
Least-squares matrix: full	Hydrogen site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.045	H-atom parameters constrained
wR(F^2) = 0.111	w = 1/[σ^2(Fo^2) + (0.0629P)^2] where P = (Fo^2 + 2Fc^2)/3
S = 1.07	(Δ/σ)max = 0.001
1452 reflections	Δρmax = 6.17 e Å^−3
100 parameters	Δρmin = −2.23 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
Tl1	0.05880 (4)	0.45183 (11)	0.86058 (2)	0.03141 (19)
O2	0.1164 (7)	0.4279 (17)	0.7187 (4)	0.0298 (15)
O1	0.2851 (8)	0.0779 (19)	0.8210 (4)	0.0339 (17)
O3	0.2375 (8)	0.4924 (18)	0.4946 (5)	0.0339 (17)
N2	0.1809 (10)	0.510 (2)	0.5642 (6)	0.0299 (19)
N1	0.3245 (8)	0.148 (2)	0.7450 (4)	0.0301 (17)
C1	0.2298 (9)	0.319 (2)	0.7013 (5)	0.0257 (18)
N4	0.4966 (9)	0.110 (2)	0.6207 (5)	0.0339 (19)
H4A	0.528766	−0.041040	0.583376	0.041*
H4B	0.482666	0.024160	0.675476	0.041*
N3	0.3648 (8)	0.328 (2)	0.5070 (4)	0.0332 (18)
C2	0.2653 (9)	0.367 (3)	0.6185 (5)	0.0267 (18)
C3	0.3828 (9)	0.254 (2)	0.5839 (5)	0.0243 (17)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Tl1	0.0281 (3)	0.0419 (3)	0.0240 (3)	0.00530 (14)	0.00185 (18)	−0.00084 (13)
O2	0.019 (3)	0.047 (4)	0.024 (3)	0.002 (3)	0.004 (3)	−0.002 (3)
O1	0.026 (4)	0.053 (4)	0.023 (4)	0.001 (3)	0.004 (3)	0.006 (3)
O3	0.030 (4)	0.049 (4)	0.023 (4)	0.001 (3)	0.002 (3)	0.003 (3)
N2	0.028 (5)	0.040 (4)	0.022 (4)	0.004 (3)	0.003 (4)	0.003 (3)
N1	0.027 (4)	0.041 (4)	0.023 (4)	0.005 (4)	0.005 (3)	0.002 (3)
C1	0.032 (5)	0.024 (4)	0.022 (4)	−0.002 (4)	0.003 (4)	−0.004 (3)
N4	0.031 (5)	0.044 (5)	0.029 (4)	0.008 (4)	0.011 (4)	−0.001 (4)
N3	0.028 (4)	0.042 (5)	0.028 (4)	0.009 (4)	0.000 (3)	0.002 (4)
C2	0.020 (4)	0.029 (4)	0.030 (5)	−0.002 (4)	−0.001 (4)	−0.005 (4)
C3	0.023 (4)	0.030 (4)	0.020 (4)	−0.004 (3)	0.000 (3)	−0.006 (3)

Geometric parameters (Å, º)

Tl1—O2	2.537 (7)	O1—N1	1.412 (9)
Tl1—O2^i	2.761 (7)	O3—N2	1.365 (11)
Tl1—O1	2.814 (7)	O3—N3	1.419 (11)
Tl1—O2^ii	2.880 (7)	N2—C2	1.304 (14)
Tl1—O3^iii	3.219 (8)	N1—C1	1.314 (12)
Tl1—N2^ii	3.289 (9)	C1—C2	1.497 (11)
Tl1—C1^i	3.291 (9)	N4—C3	1.360 (13)
Tl1—O1^iv	3.385 (7)	N4—H4A	0.9324
Tl1—C1	3.387 (8)	N4—H4B	1.0077
Tl1—O3^v	3.453 (8)	N3—C3	1.329 (11)
O2—C1	1.275 (11)	C2—C3	1.437 (11)
O2—Tl1—O2^i	75.9 (2)	N1—O1—Tl1^vi	124.6 (6)
O2—Tl1—O1	59.1 (2)	Tl1—O1—Tl1^vi	73.70 (15)
O2^i—Tl1—O1	134.3 (2)	N1—O1—Tl1^ii	69.9 (5)
O2—Tl1—O2^ii	73.8 (2)	Tl1—O1—Tl1^ii	67.89 (16)
O2^i—Tl1—O2^ii	83.2 (2)	Tl1^vi—O1—Tl1^ii	64.47 (13)
O1—Tl1—O2^ii	91.3 (2)	N2—O3—N3	110.1 (8)
O2—Tl1—O3^iii	119.2 (2)	N2—O3—Tl1^vii	112.7 (6)
O2^i—Tl1—O3^iii	164.3 (2)	N3—O3—Tl1^vii	108.2 (5)
O1—Tl1—O3^iii	60.21 (19)	N2—O3—Tl1^viii	107.8 (5)
O2^ii—Tl1—O3^iii	104.50 (19)	N3—O3—Tl1^viii	139.7 (5)
O2—Tl1—O1^iv	67.2 (2)	Tl1^vii—O3—Tl1^viii	68.20 (17)
O2^i—Tl1—O1^iv	82.28 (19)	N2—O3—Tl1^i	29.7 (5)
O1—Tl1—O1^iv	73.70 (16)	N3—O3—Tl1^i	137.7 (5)
O2^ii—Tl1—O1^iv	140.56 (18)	Tl1^vii—O3—Tl1^i	103.6 (2)
O3^iii—Tl1—O1^iv	99.15 (19)	Tl1^viii—O3—Tl1^i	78.16 (14)
O2—Tl1—O3^v	119.6 (2)	N2—O3—Tl1^ii	36.6 (5)
O2^i—Tl1—O3^v	101.3 (2)	N3—O3—Tl1^ii	111.1 (5)
O1—Tl1—O3^v	94.4 (2)	Tl1^vii—O3—Tl1^ii	78.51 (15)
O2^ii—Tl1—O3^v	166.55 (18)	Tl1^viii—O3—Tl1^ii	107.4 (2)
O3^iii—Tl1—O3^v	68.20 (17)	Tl1^i—O3—Tl1^ii	49.53 (8)
O1^iv—Tl1—O3^v	52.89 (17)	C2—N2—O3	107.0 (8)
Tl1—O2—Tl1^ii	106.8 (2)	C1—N1—O1	110.6 (7)
C1—O2—Tl1^i	129.1 (6)	O2—C1—N1	129.9 (8)
Tl1—O2—Tl1^i	103.4 (2)	O2—C1—C2	118.9 (9)
Tl1^ii—O2—Tl1^i	83.2 (2)	N1—C1—C2	111.1 (7)
C1—O2—Tl1^vi	91.8 (5)	C3—N4—H4A	105.2
Tl1—O2—Tl1^vi	57.29 (13)	C3—N4—H4B	111.1
Tl1^ii—O2—Tl1^vi	67.75 (13)	H4A—N4—H4B	121.6
Tl1^i—O2—Tl1^vi	134.9 (2)	C3—N3—O3	105.6 (6)
C1—O2—Tl1^iv	123.5 (6)	N2—C2—C3	109.7 (8)
Tl1—O2—Tl1^iv	54.51 (12)	N2—C2—C1	120.8 (8)
Tl1^ii—O2—Tl1^iv	133.3 (2)	C3—C2—C1	129.3 (9)
Tl1^i—O2—Tl1^iv	64.69 (12)	N3—C3—N4	124.0 (7)
Tl1^vi—O2—Tl1^iv	111.80 (14)	N3—C3—C2	107.6 (8)
N1—O1—Tl1	115.8 (5)	N4—C3—C2	128.3 (8)
N3—O3—N2—C2	−0.1 (10)	Tl1^vi—N1—C1—Tl1^i	74.4 (19)
Tl1^vii—O3—N2—C2	120.8 (7)	O1—N1—C1—Tl1^vi	−38.2 (6)
Tl1^viii—O3—N2—C2	−166.0 (6)	Tl1—N1—C1—Tl1^vi	−48.4 (2)
Tl1^i—O3—N2—C2	−161.9 (14)	Tl1^ii—N1—C1—Tl1^vi	29.4 (5)
Tl1^ii—O3—N2—C2	98.6 (9)	N2—O3—N3—C3	−0.6 (10)
N3—O3—N2—Tl1^i	161.8 (7)	Tl1^vii—O3—N3—C3	−124.1 (6)
Tl1^vii—O3—N2—Tl1^i	−77.3 (8)	Tl1^viii—O3—N3—C3	158.3 (6)
Tl1^viii—O3—N2—Tl1^i	−4.1 (10)	Tl1^i—O3—N3—C3	12.7 (11)
Tl1^ii—O3—N2—Tl1^i	−99.5 (12)	Tl1^ii—O3—N3—C3	−39.7 (8)
N3—O3—N2—Tl1^ii	−98.7 (9)	N2—O3—N3—Tl1^vii	123.5 (7)
Tl1^vii—O3—N2—Tl1^ii	22.2 (9)	Tl1^viii—O3—N3—Tl1^vii	−77.5 (7)
Tl1^viii—O3—N2—Tl1^ii	95.4 (6)	Tl1^i—O3—N3—Tl1^vii	136.8 (8)
Tl1^i—O3—N2—Tl1^ii	99.5 (12)	Tl1^ii—O3—N3—Tl1^vii	84.4 (3)
N3—O3—N2—Tl1^vii	−120.9 (7)	N2—O3—N3—Tl1^viii	−158.9 (12)
Tl1^viii—O3—N2—Tl1^vii	73.2 (4)	Tl1^vii—O3—N3—Tl1^viii	77.5 (7)
Tl1^i—O3—N2—Tl1^vii	77.3 (8)	Tl1^i—O3—N3—Tl1^viii	−145.6 (13)
Tl1^ii—O3—N2—Tl1^vii	−22.2 (9)	Tl1^ii—O3—N3—Tl1^viii	161.9 (10)
N3—O3—N2—Tl1^viii	165.9 (8)	O3—N2—C2—C3	0.7 (11)
Tl1^vii—O3—N2—Tl1^viii	−73.2 (4)	Tl1^i—N2—C2—C3	−166.4 (6)
Tl1^i—O3—N2—Tl1^viii	4.1 (10)	Tl1^ii—N2—C2—C3	131.4 (7)
Tl1^ii—O3—N2—Tl1^viii	−95.4 (6)	Tl1^vii—N2—C2—C3	52.0 (10)
Tl1—O1—N1—C1	−13.7 (9)	Tl1^viii—N2—C2—C3	−29 (2)
Tl1^vi—O1—N1—C1	73.8 (9)	O3—N2—C2—C1	−175.4 (8)
Tl1^ii—O1—N1—C1	37.9 (6)	Tl1^i—N2—C2—C1	17.5 (11)
Tl1^vi—O1—N1—Tl1	87.4 (6)	Tl1^ii—N2—C2—C1	−44.7 (8)
Tl1^ii—O1—N1—Tl1	51.6 (4)	Tl1^vii—N2—C2—C1	−124.2 (7)
Tl1—O1—N1—Tl1^ii	−51.6 (4)	Tl1^viii—N2—C2—C1	154.6 (11)
Tl1^vi—O1—N1—Tl1^ii	35.9 (5)	O3—N2—C2—Tl1^ii	−130.7 (7)
Tl1—O1—N1—Tl1^vi	−87.4 (6)	Tl1^i—N2—C2—Tl1^ii	62.2 (4)
Tl1^ii—O1—N1—Tl1^vi	−35.9 (5)	Tl1^vii—N2—C2—Tl1^ii	−79.4 (5)
Tl1—O2—C1—N1	13.2 (13)	Tl1^viii—N2—C2—Tl1^ii	−160.6 (16)
Tl1^ii—O2—C1—N1	−106.2 (10)	O3—N2—C2—Tl1^i	167.1 (9)
Tl1^i—O2—C1—N1	162.0 (7)	Tl1^ii—N2—C2—Tl1^i	−62.2 (4)
Tl1^vi—O2—C1—N1	−38.7 (10)	Tl1^vii—N2—C2—Tl1^i	−141.7 (8)
Tl1^iv—O2—C1—N1	79.1 (11)	Tl1^viii—N2—C2—Tl1^i	137.1 (18)
Tl1—O2—C1—C2	−170.2 (6)	O2—C1—C2—N2	−1.5 (14)
Tl1^ii—O2—C1—C2	70.4 (8)	N1—C1—C2—N2	175.7 (9)
Tl1^i—O2—C1—C2	−21.4 (12)	Tl1^ii—C1—C2—N2	48.9 (9)
Tl1^vi—O2—C1—C2	137.9 (7)	Tl1—C1—C2—N2	−18 (2)
Tl1^iv—O2—C1—C2	−104.3 (8)	Tl1^i—C1—C2—N2	−13.9 (9)
Tl1—O2—C1—Tl1^ii	119.5 (6)	Tl1^vi—C1—C2—N2	95.3 (11)
Tl1^i—O2—C1—Tl1^ii	−91.7 (7)	O2—C1—C2—C3	−176.8 (9)
Tl1^vi—O2—C1—Tl1^ii	67.6 (2)	N1—C1—C2—C3	0.4 (14)
Tl1^iv—O2—C1—Tl1^ii	−174.7 (6)	Tl1^ii—C1—C2—C3	−126.4 (9)
Tl1^ii—O2—C1—Tl1	−119.5 (6)	Tl1—C1—C2—C3	166.8 (11)
Tl1^i—O2—C1—Tl1	148.8 (10)	Tl1^i—C1—C2—C3	170.8 (10)
Tl1^vi—O2—C1—Tl1	−51.9 (4)	Tl1^vi—C1—C2—C3	−80.0 (13)
Tl1^iv—O2—C1—Tl1	65.8 (5)	O2—C1—C2—Tl1^ii	−50.4 (7)
Tl1—O2—C1—Tl1^i	−148.8 (10)	N1—C1—C2—Tl1^ii	126.8 (8)
Tl1^ii—O2—C1—Tl1^i	91.7 (7)	Tl1—C1—C2—Tl1^ii	−66.7 (14)
Tl1^vi—O2—C1—Tl1^i	159.3 (7)	Tl1^i—C1—C2—Tl1^ii	−62.78 (17)
Tl1^iv—O2—C1—Tl1^i	−82.9 (6)	Tl1^vi—C1—C2—Tl1^ii	46.4 (7)
Tl1—O2—C1—Tl1^vi	51.9 (4)	O2—C1—C2—Tl1^i	12.4 (7)
Tl1^ii—O2—C1—Tl1^vi	−67.6 (2)	N1—C1—C2—Tl1^i	−170.4 (8)
Tl1^i—O2—C1—Tl1^vi	−159.3 (7)	Tl1^ii—C1—C2—Tl1^i	62.78 (17)
Tl1^iv—O2—C1—Tl1^vi	117.8 (5)	Tl1—C1—C2—Tl1^i	−3.9 (14)
O1—N1—C1—O2	1.8 (14)	Tl1^vi—C1—C2—Tl1^i	109.2 (8)
Tl1—N1—C1—O2	−8.4 (9)	O3—N3—C3—N4	−176.4 (8)
Tl1^ii—N1—C1—O2	69.4 (9)	Tl1^vii—N3—C3—N4	130.2 (8)
Tl1^vi—N1—C1—O2	40.0 (11)	Tl1^viii—N3—C3—N4	−162.5 (7)
O1—N1—C1—C2	−175.0 (8)	O3—N3—C3—C2	1.0 (10)
Tl1—N1—C1—C2	174.8 (8)	Tl1^vii—N3—C3—C2	−52.4 (10)
Tl1^ii—N1—C1—C2	−107.4 (9)	Tl1^viii—N3—C3—C2	14.8 (11)
Tl1^vi—N1—C1—C2	−136.8 (6)	Tl1^ix—N4—C3—N3	29.1 (18)
O1—N1—C1—Tl1^ii	−67.6 (9)	Tl1^ix—N4—C3—C2	−147.8 (9)
Tl1—N1—C1—Tl1^ii	−77.8 (4)	N2—C2—C3—N3	−1.1 (11)
Tl1^vi—N1—C1—Tl1^ii	−29.4 (5)	C1—C2—C3—N3	174.6 (9)
O1—N1—C1—Tl1	10.2 (7)	Tl1^ii—C2—C3—N3	85.0 (10)
Tl1^ii—N1—C1—Tl1	77.8 (4)	Tl1^i—C2—C3—N3	−27.9 (19)
Tl1^vi—N1—C1—Tl1	48.4 (2)	N2—C2—C3—N4	176.1 (9)
O1—N1—C1—Tl1^i	36 (2)	C1—C2—C3—N4	−8.2 (16)
Tl1—N1—C1—Tl1^i	26.0 (17)	Tl1^ii—C2—C3—N4	−97.8 (11)
Tl1^ii—N1—C1—Tl1^i	103.8 (19)	Tl1^i—C2—C3—N4	149.3 (12)

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

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
N4—H4A···N3^x	0.93	2.23	3.156 (10)	169
N4—H4B···N1^ix	1.01	2.65	3.256 (13)	118

Symmetry codes: (ix) −x+1, y−1/2, −z+3/2; (x) −x+1, −y, −z+1.