Crystal structure of bis­{3-(3,4-di­meth­oxy­phen­yl)-5-[6-(pyrazol-1-yl)pyridin-2-yl]-1,2,4-triazol-3-ato}iron(II)–methanol–chloro­form (1/2/2)

The title compound, a charge-neutral bis­{5-(3,4-di­meth­oxy­phen­yl)-1,2,4-triazol-3-ato)-6-(pyrazol-1-yl)pyridine}iron(II) di­methanol di­chloro­form solvate, is a high-spin complex with a distorted pseudo­octa­hedral coordination environment of the metal ion. Due to the tapered shape and polar nature, the mol­ecules stack in one-dimensional columns that are bound by weak hydrogen bonds into layers, which, in turn, are arranged in a three-dimensional network without inter­layer inter­actions below van der Waals radii.

Key indicators

Structure: I

• Single-crystal X-ray study
• T = 180 K
• Mean [sigma](C-C) = 0.006 Å
• R factor = 0.079
• wR factor = 0.145
• Data-to-parameter ratio = 18.5

checkCIF/PLATON results

No syntax errors found



Alert level C
PLAT220_ALERT_2_C NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        4.1 Ratio
PLAT222_ALERT_3_C NonSolvent Resd 1  H   Uiso(max)/Uiso(min) Range        4.1 Ratio
PLAT244_ALERT_4_C Low    'Solvent' Ueq as Compared to Neighbors of        C20 Check
PLAT906_ALERT_3_C Large K Value in the Analysis of Variance ......     19.860 Check
PLAT906_ALERT_3_C Large K Value in the Analysis of Variance ......      3.909 Check
PLAT906_ALERT_3_C Large K Value in the Analysis of Variance ......      2.163 Check

Alert level G
PLAT007_ALERT_5_G Number of Unrefined Donor-H Atoms ..............          1 Report
PLAT152_ALERT_1_G The Supplied and Calc. Volume s.u. Differ by ...          2 Units
PLAT794_ALERT_5_G Tentative Bond Valency for Fe1       (II)      .       1.97 Info
PLAT802_ALERT_4_G CIF Input Record(s) with more than 80 Characters          1 Info
PLAT883_ALERT_1_G No Info/Value for _atom_sites_solution_primary .     Please Do !
PLAT910_ALERT_3_G Missing # of FCF Reflection(s) Below Theta(Min).          1 Note
PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L=  0.600        940 Note
PLAT941_ALERT_3_G Average HKL Measurement Multiplicity ...........        3.4 Low
PLAT952_ALERT_5_G Calculated (ThMax) and CIF-Reported Lmax Differ.          5 Units
PLAT958_ALERT_1_G Calculated (ThMax) and Actual (FCF) Lmax Differ.          5 Units
PLAT978_ALERT_2_G Number C-C Bonds with Positive Residual Density.          0 Info

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

   3 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
   6 ALERT type 3 Indicator that the structure quality may be low
   3 ALERT type 4 Improvement, methodology, query or suggestion
   3 ALERT type 5 Informative message, check

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Computing details

Data collection: CrysAlis PRO 1.171.41.123a (Rigaku OD, 2022); cell refinement: CrysAlis PRO 1.171.41.123a (Rigaku OD, 2022); data reduction: CrysAlis PRO 1.171.41.123a (Rigaku OD, 2022); program(s) used to solve structure: SHELXT (Sheldrick, 2015a); program(s) used to refine structure: SHELXL2018/3 (Sheldrick, 2015b); molecular graphics: Olex2 1.3 (Dolomanov et al., 2009); software used to prepare material for publication: Olex2 1.3 (Dolomanov et al., 2009).

Bis{3-(3,4-dimethoxyphenyl)-5-[6-(pyrazol-1-yl)pyridin-2-yl]-\ 1,2,4-triazol-3-ato}iron(II)–methanol–chloroform (1/2/2)

Crystal data

[Fe(C18H15N6O2)2]·2CH4O·2CHCl3	Dx = 1.456 Mg m^−3
Mr = 1053.39	Mo Kα radiation, λ = 0.71073 Å
Orthorhombic, Pbcn	Cell parameters from 2694 reflections
a = 12.7195 (9) Å	θ = 2.0–22.1°
b = 10.281 (3) Å	µ = 0.71 mm^−1
c = 36.735 (3) Å	T = 180 K
V = 4804.0 (13) Å^3	Prism, clear light yellow
Z = 4	0.25 × 0.2 × 0.03 mm
F(000) = 2160

Data collection

Xcalibur, Eos diffractometer	5510 independent reflections
Radiation source: fine-focus sealed X-ray tube, Enhance (Mo) X-ray Source	2962 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.092
Detector resolution: 16.1593 pixels mm^-1	θmax = 29.3°, θmin = 2.0°
ω scans	h = −17→14
Absorption correction: multi-scan (CrysAlisPro; Rigaku OD, 2022)	k = −11→13
Tmin = 0.995, Tmax = 1.000	l = −30→45
18857 measured reflections

Refinement

Refinement on F^2	0 restraints
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F^2 > 2σ(F^2)] = 0.079	H-atom parameters constrained
wR(F^2) = 0.145	w = 1/[σ^2(Fo^2) + (0.0352P)^2 + 1.3579P] where P = (Fo^2 + 2Fc^2)/3
S = 1.03	(Δ/σ)max < 0.001
5510 reflections	Δρmax = 0.39 e Å^−3
298 parameters	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
Fe1	0.500000	0.76448 (9)	0.750000	0.0222 (2)
Cl1	0.66889 (10)	0.30702 (16)	0.48491 (4)	0.0718 (5)
Cl3	0.45098 (10)	0.2575 (2)	0.46990 (4)	0.0951 (7)
Cl2	0.60243 (13)	0.05279 (18)	0.46193 (4)	0.0862 (6)
N3	0.6647 (2)	0.7695 (3)	0.76381 (8)	0.0212 (8)
O1	0.6486 (2)	0.1131 (3)	0.56399 (8)	0.0363 (8)
N4	0.5728 (2)	0.6285 (3)	0.71371 (8)	0.0221 (8)
N2	0.6252 (2)	0.9304 (3)	0.80493 (9)	0.0236 (8)
N5	0.5447 (2)	0.5444 (3)	0.68666 (8)	0.0223 (8)
O2	0.4939 (2)	0.2752 (3)	0.56650 (8)	0.0427 (9)
N1	0.5214 (2)	0.9131 (3)	0.79464 (9)	0.0246 (8)
O3	0.3669 (2)	0.6194 (4)	0.64823 (9)	0.0525 (10)
H3A	0.421091	0.594475	0.659283	0.079*
N6	0.7165 (2)	0.5103 (3)	0.69940 (8)	0.0221 (8)
C9	0.6755 (3)	0.6051 (4)	0.72010 (10)	0.0216 (10)
C8	0.7306 (3)	0.6878 (4)	0.74638 (10)	0.0208 (9)
C14	0.6502 (3)	0.1976 (4)	0.59249 (11)	0.0272 (10)
C4	0.7027 (3)	0.8539 (4)	0.78750 (10)	0.0222 (10)
C16	0.5594 (3)	0.3751 (4)	0.62214 (11)	0.0261 (10)
H16	0.501808	0.433833	0.623005	0.031*
C3	0.6331 (3)	1.0150 (4)	0.83276 (12)	0.0348 (12)
H3	0.696474	1.042065	0.844178	0.042*
C12	0.7199 (3)	0.2910 (4)	0.64749 (11)	0.0296 (11)
H12	0.773273	0.291996	0.665593	0.036*
C7	0.8379 (3)	0.6927 (4)	0.75259 (11)	0.0295 (11)
H7	0.884266	0.634916	0.740344	0.035*
C10	0.6324 (3)	0.4768 (4)	0.67851 (10)	0.0222 (10)
C5	0.8097 (3)	0.8673 (4)	0.79519 (11)	0.0300 (11)
H5	0.835528	0.930144	0.811906	0.036*
C1	0.4682 (3)	0.9884 (4)	0.81718 (11)	0.0281 (11)
H1	0.393795	0.996704	0.816911	0.034*
C13	0.7257 (3)	0.2015 (4)	0.61954 (11)	0.0304 (11)
H13	0.782566	0.141665	0.618878	0.036*
C11	0.6377 (3)	0.3795 (4)	0.64968 (10)	0.0246 (10)
C2	0.5343 (3)	1.0548 (5)	0.84167 (13)	0.0399 (13)
H2	0.514382	1.114171	0.860259	0.048*
C15	0.5664 (3)	0.2858 (4)	0.59409 (11)	0.0266 (10)
C6	0.8757 (3)	0.7825 (5)	0.77677 (12)	0.0361 (12)
H6	0.949305	0.786965	0.781044	0.043*
C20	0.5675 (3)	0.1923 (5)	0.48712 (13)	0.0490 (14)
H20	0.556297	0.166973	0.513117	0.059*
C17	0.7283 (3)	0.0157 (5)	0.56289 (13)	0.0488 (14)
H17A	0.720138	−0.036527	0.540761	0.073*
H17B	0.721896	−0.040564	0.584307	0.073*
H17C	0.797583	0.057357	0.562860	0.073*
C19	0.3952 (4)	0.7063 (6)	0.62079 (14)	0.0644 (17)
H19A	0.433569	0.659748	0.601683	0.097*
H19B	0.440099	0.774643	0.630986	0.097*
H19C	0.331711	0.745638	0.610407	0.097*
C18	0.4062 (4)	0.3632 (6)	0.56791 (15)	0.085 (2)
H18A	0.357693	0.343789	0.547915	0.127*
H18B	0.431588	0.452834	0.565572	0.127*
H18C	0.369588	0.353055	0.591206	0.127*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Fe1	0.0131 (4)	0.0258 (5)	0.0278 (4)	0.000	−0.0003 (3)	0.000
Cl1	0.0667 (9)	0.0745 (13)	0.0741 (11)	−0.0242 (8)	−0.0098 (7)	−0.0051 (10)
Cl3	0.0540 (9)	0.1473 (19)	0.0841 (12)	0.0051 (10)	−0.0120 (7)	0.0380 (14)
Cl2	0.1297 (13)	0.0655 (12)	0.0634 (11)	−0.0138 (11)	0.0108 (9)	−0.0116 (11)
N3	0.0149 (15)	0.023 (2)	0.0261 (18)	0.0011 (15)	−0.0012 (13)	−0.0012 (18)
O1	0.0454 (17)	0.029 (2)	0.0346 (18)	0.0121 (16)	−0.0062 (14)	−0.0080 (17)
N4	0.0150 (15)	0.026 (2)	0.0250 (19)	−0.0001 (15)	0.0003 (13)	−0.0049 (18)
N2	0.0133 (15)	0.023 (2)	0.034 (2)	0.0000 (14)	0.0004 (14)	−0.0089 (19)
N5	0.0204 (16)	0.024 (2)	0.0228 (18)	−0.0025 (15)	−0.0025 (13)	−0.0074 (18)
O2	0.0406 (17)	0.044 (2)	0.0439 (18)	0.0137 (16)	−0.0179 (14)	−0.0162 (18)
N1	0.0110 (15)	0.027 (2)	0.036 (2)	−0.0004 (14)	−0.0007 (13)	−0.0012 (19)
O3	0.0282 (15)	0.074 (3)	0.056 (2)	−0.0040 (18)	−0.0061 (15)	0.027 (2)
N6	0.0194 (16)	0.024 (2)	0.0232 (19)	−0.0008 (15)	−0.0015 (13)	0.0019 (17)
C9	0.0167 (19)	0.026 (3)	0.022 (2)	−0.0009 (18)	−0.0007 (15)	0.002 (2)
C8	0.0186 (19)	0.019 (2)	0.024 (2)	0.0022 (17)	0.0017 (16)	0.000 (2)
C14	0.035 (2)	0.022 (3)	0.025 (2)	0.004 (2)	0.0003 (18)	−0.001 (2)
C4	0.0177 (19)	0.023 (3)	0.026 (2)	−0.0007 (18)	0.0036 (16)	−0.003 (2)
C16	0.022 (2)	0.020 (3)	0.036 (3)	0.0009 (18)	−0.0020 (17)	−0.004 (2)
C3	0.024 (2)	0.034 (3)	0.046 (3)	−0.004 (2)	−0.0011 (19)	−0.019 (3)
C12	0.031 (2)	0.028 (3)	0.030 (2)	0.003 (2)	−0.0083 (18)	−0.001 (2)
C7	0.019 (2)	0.034 (3)	0.035 (2)	0.0060 (18)	0.0008 (17)	−0.010 (3)
C10	0.0180 (19)	0.023 (3)	0.025 (2)	−0.0001 (18)	0.0001 (16)	−0.002 (2)
C5	0.0190 (19)	0.034 (3)	0.037 (3)	−0.006 (2)	−0.0029 (18)	−0.008 (2)
C1	0.0181 (19)	0.026 (3)	0.040 (3)	0.0038 (18)	0.0061 (18)	0.000 (2)
C13	0.032 (2)	0.026 (3)	0.033 (3)	0.008 (2)	−0.0017 (18)	0.000 (2)
C11	0.024 (2)	0.024 (3)	0.025 (2)	−0.0024 (19)	0.0018 (17)	0.000 (2)
C2	0.032 (2)	0.035 (3)	0.053 (3)	0.006 (2)	0.009 (2)	−0.020 (3)
C15	0.026 (2)	0.023 (3)	0.031 (2)	−0.0042 (19)	−0.0047 (17)	−0.002 (2)
C6	0.0129 (19)	0.051 (4)	0.045 (3)	0.000 (2)	−0.0015 (18)	−0.011 (3)
C20	0.052 (3)	0.054 (4)	0.041 (3)	−0.008 (3)	−0.005 (2)	−0.002 (3)
C17	0.060 (3)	0.036 (3)	0.051 (3)	0.014 (3)	−0.003 (2)	−0.017 (3)
C19	0.096 (4)	0.051 (4)	0.047 (3)	0.007 (3)	0.001 (3)	0.013 (4)
C18	0.061 (3)	0.100 (6)	0.094 (5)	0.049 (4)	−0.051 (3)	−0.051 (5)

Geometric parameters (Å, º)

Fe1—N3	2.156 (3)	C4—C5	1.398 (5)
Fe1—N3^i	2.156 (3)	C16—H16	0.9500
Fe1—N4^i	2.142 (3)	C16—C11	1.420 (5)
Fe1—N4	2.142 (3)	C16—C15	1.383 (5)
Fe1—N1	2.258 (3)	C3—H3	0.9500
Fe1—N1^i	2.258 (3)	C3—C2	1.363 (5)
Cl1—C20	1.749 (5)	C12—H12	0.9500
Cl3—C20	1.745 (5)	C12—C13	1.380 (5)
Cl2—C20	1.764 (5)	C12—C11	1.389 (5)
N3—C8	1.348 (4)	C7—H7	0.9500
N3—C4	1.320 (5)	C7—C6	1.369 (5)
O1—C14	1.361 (5)	C10—C11	1.458 (5)
O1—C17	1.425 (5)	C5—H5	0.9500
N4—N5	1.365 (4)	C5—C6	1.386 (5)
N4—C9	1.349 (4)	C1—H1	0.9500
N2—N1	1.385 (4)	C1—C2	1.408 (6)
N2—C4	1.414 (4)	C13—H13	0.9500
N2—C3	1.346 (5)	C2—H2	0.9500
N5—C10	1.347 (4)	C6—H6	0.9500
O2—C15	1.374 (4)	C20—H20	1.0000
O2—C18	1.437 (5)	C17—H17A	0.9800
N1—C1	1.320 (5)	C17—H17B	0.9800
O3—H3A	0.8400	C17—H17C	0.9800
O3—C19	1.394 (5)	C19—H19A	0.9800
N6—C9	1.342 (5)	C19—H19B	0.9800
N6—C10	1.362 (4)	C19—H19C	0.9800
C9—C8	1.465 (5)	C18—H18A	0.9800
C8—C7	1.385 (5)	C18—H18B	0.9800
C14—C13	1.382 (5)	C18—H18C	0.9800
C14—C15	1.401 (5)
N3^i—Fe1—N3	177.28 (19)	C11—C12—H12	119.3
N3—Fe1—N1	72.28 (11)	C8—C7—H7	120.7
N3^i—Fe1—N1	105.79 (11)	C6—C7—C8	118.5 (4)
N3^i—Fe1—N1^i	72.29 (11)	C6—C7—H7	120.7
N3—Fe1—N1^i	105.79 (11)	N5—C10—N6	113.2 (4)
N4^i—Fe1—N3	106.79 (11)	N5—C10—C11	123.6 (3)
N4—Fe1—N3^i	106.79 (11)	N6—C10—C11	123.1 (3)
N4^i—Fe1—N3^i	75.05 (12)	C4—C5—H5	122.3
N4—Fe1—N3	75.05 (12)	C6—C5—C4	115.4 (4)
N4—Fe1—N4^i	98.53 (18)	C6—C5—H5	122.3
N4^i—Fe1—N1^i	147.30 (10)	N1—C1—H1	123.9
N4^i—Fe1—N1	92.40 (12)	N1—C1—C2	112.3 (3)
N4—Fe1—N1	147.30 (10)	C2—C1—H1	123.9
N4—Fe1—N1^i	92.40 (12)	C14—C13—H13	119.4
N1—Fe1—N1^i	94.81 (17)	C12—C13—C14	121.2 (4)
C8—N3—Fe1	118.5 (3)	C12—C13—H13	119.4
C4—N3—Fe1	121.7 (2)	C16—C11—C10	120.5 (4)
C4—N3—C8	119.7 (3)	C12—C11—C16	117.8 (4)
C14—O1—C17	117.3 (3)	C12—C11—C10	121.7 (3)
N5—N4—Fe1	138.9 (2)	C3—C2—C1	104.6 (4)
C9—N4—Fe1	115.3 (3)	C3—C2—H2	127.7
C9—N4—N5	105.5 (3)	C1—C2—H2	127.7
N1—N2—C4	118.0 (3)	O2—C15—C14	115.3 (4)
C3—N2—N1	111.2 (3)	O2—C15—C16	124.0 (4)
C3—N2—C4	130.7 (3)	C16—C15—C14	120.6 (4)
C10—N5—N4	105.8 (3)	C7—C6—C5	121.9 (3)
C15—O2—C18	116.3 (3)	C7—C6—H6	119.1
N2—N1—Fe1	113.6 (2)	C5—C6—H6	119.1
C1—N1—Fe1	142.2 (2)	Cl1—C20—Cl2	109.8 (2)
C1—N1—N2	104.0 (3)	Cl1—C20—H20	109.0
C19—O3—H3A	109.5	Cl3—C20—Cl1	110.5 (3)
C9—N6—C10	101.4 (3)	Cl3—C20—Cl2	109.6 (3)
N4—C9—C8	118.3 (3)	Cl3—C20—H20	109.0
N6—C9—N4	114.1 (3)	Cl2—C20—H20	109.0
N6—C9—C8	127.5 (3)	O1—C17—H17A	109.5
N3—C8—C9	112.1 (3)	O1—C17—H17B	109.5
N3—C8—C7	120.8 (4)	O1—C17—H17C	109.5
C7—C8—C9	127.0 (4)	H17A—C17—H17B	109.5
O1—C14—C13	125.6 (4)	H17A—C17—H17C	109.5
O1—C14—C15	115.7 (3)	H17B—C17—H17C	109.5
C13—C14—C15	118.7 (4)	O3—C19—H19A	109.5
N3—C4—N2	114.2 (3)	O3—C19—H19B	109.5
N3—C4—C5	123.6 (4)	O3—C19—H19C	109.5
C5—C4—N2	122.2 (4)	H19A—C19—H19B	109.5
C11—C16—H16	119.8	H19A—C19—H19C	109.5
C15—C16—H16	119.8	H19B—C19—H19C	109.5
C15—C16—C11	120.5 (4)	O2—C18—H18A	109.5
N2—C3—H3	126.0	O2—C18—H18B	109.5
N2—C3—C2	107.9 (4)	O2—C18—H18C	109.5
C2—C3—H3	126.0	H18A—C18—H18B	109.5
C13—C12—H12	119.3	H18A—C18—H18C	109.5
C13—C12—C11	121.3 (4)	H18B—C18—H18C	109.5
Fe1—N3—C8—C9	−0.6 (4)	C9—N6—C10—N5	−1.6 (4)
Fe1—N3—C8—C7	175.9 (3)	C9—N6—C10—C11	177.0 (4)
Fe1—N3—C4—N2	5.5 (5)	C9—C8—C7—C6	175.8 (4)
Fe1—N3—C4—C5	−174.9 (3)	C8—N3—C4—N2	−177.7 (3)
Fe1—N4—N5—C10	−172.7 (3)	C8—N3—C4—C5	1.9 (6)
Fe1—N4—C9—N6	173.7 (3)	C8—C7—C6—C5	0.5 (7)
Fe1—N4—C9—C8	−9.8 (4)	C4—N3—C8—C9	−177.6 (3)
Fe1—N1—C1—C2	175.1 (3)	C4—N3—C8—C7	−1.0 (6)
N3—C8—C7—C6	−0.2 (6)	C4—N2—N1—Fe1	−1.3 (4)
N3—C4—C5—C6	−1.6 (6)	C4—N2—N1—C1	175.1 (3)
O1—C14—C13—C12	−179.6 (4)	C4—N2—C3—C2	−174.5 (4)
O1—C14—C15—O2	−0.2 (5)	C4—C5—C6—C7	0.3 (7)
O1—C14—C15—C16	179.2 (4)	C3—N2—N1—Fe1	−176.9 (3)
N4—N5—C10—N6	1.2 (4)	C3—N2—N1—C1	−0.5 (4)
N4—N5—C10—C11	−177.4 (3)	C3—N2—C4—N3	172.2 (4)
N4—C9—C8—N3	6.9 (5)	C3—N2—C4—C5	−7.4 (7)
N4—C9—C8—C7	−169.4 (4)	C10—N6—C9—N4	1.4 (4)
N2—N1—C1—C2	0.4 (5)	C10—N6—C9—C8	−174.7 (4)
N2—C4—C5—C6	178.0 (4)	C13—C14—C15—O2	−179.3 (4)
N2—C3—C2—C1	−0.2 (5)	C13—C14—C15—C16	0.1 (6)
N5—N4—C9—N6	−0.8 (4)	C13—C12—C11—C16	0.0 (6)
N5—N4—C9—C8	175.8 (3)	C13—C12—C11—C10	−178.2 (4)
N5—C10—C11—C16	17.2 (6)	C11—C16—C15—O2	179.9 (4)
N5—C10—C11—C12	−164.6 (4)	C11—C16—C15—C14	0.5 (6)
N1—N2—C4—N3	−2.5 (5)	C11—C12—C13—C14	0.6 (6)
N1—N2—C4—C5	177.9 (4)	C15—C14—C13—C12	−0.6 (6)
N1—N2—C3—C2	0.4 (5)	C15—C16—C11—C12	−0.6 (6)
N1—C1—C2—C3	−0.2 (5)	C15—C16—C11—C10	177.7 (4)
N6—C9—C8—N3	−177.1 (4)	C17—O1—C14—C13	3.5 (6)
N6—C9—C8—C7	6.6 (7)	C17—O1—C14—C15	−175.5 (4)
N6—C10—C11—C16	−161.3 (4)	C18—O2—C15—C14	179.0 (4)
N6—C10—C11—C12	16.9 (6)	C18—O2—C15—C16	−0.4 (6)
C9—N4—N5—C10	−0.3 (4)

Symmetry code: (i) −x+1, y, −z+3/2.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
C2—H2···C14^ii	0.95	2.85	3.676 (5)	146
C2—H2···C15^ii	0.95	2.64	3.585 (5)	171
C7—H7···C1^iii	0.95	2.81	3.705 (5)	158
C1—H1···N6^iv	0.95	2.34	3.267 (5)	166
C12—H12···C9^v	0.95	2.85	3.541 (5)	130
C20—H20···O1	1.00	2.28	3.115 (6)	141
C20—H20···O2	1.00	2.39	3.179 (6)	135
O3—H3A···N5	0.84	1.94	2.775 (4)	177
C3—H3···O3^vi	0.95	2.33	3.238 (5)	161
C5—H5···O3^vi	0.95	2.47	3.401 (6)	167

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