Tris(1,10-phenanthroline-N,N')­iron(II) di­thio­cyanate tri­hydrate

The title mononuclear iron(II) complex, [Fe(C₁₂H₈N₂)₃](NCS)₂·3H₂O, has a slightly distorted octa­hedral coordination. One of the thio­cyanate ions and one of the water mol­ecules of crystallization show positional disorder.

S1. Comment

The October 1999 release of the Cambridge Structural Database (Allen & Kennard, 1993) contains 12 crystal structures which involve the title complex cation, i.e. [Fe(phen)₃]²⁺. Among them, those of the simple inorganic counter-ions are [Fe(phen)₃]I₂·H₂O·C₆H₅NO₂ (Fujiwara et al., 1984), [Fe(phen)₃]I₂·2H₂O (Johansson et al., 1978) and [Fe(phen)₃](ClO₄)₂·0.5H₂O (Koh et al., 1978).

Mechanochemical effects on the molecular structures, chemical states and magnetic properties have been investigated for the title compound, (I), by Tsuchiya et al. (1996).

S2. Experimental

Crystals of the title compound, [Fe(phen)₃](NCS)₂·3H₂O, were grown from an aqueous solution.

S3. Refinement

There is a positional disorder of NCS^- ion (N8—C38—S2) and one water molecule of crystallization (O5). It was assumed that occupancy factors of two possible combinations (N8—C38—S2 and O5, and N8*—C38*—S2 and O5*) are 50% each, and their positional parameters were refined isotropically. H-atom positional parameters of [Fe(phen)₃]²⁺ were calculated geometrically and fixed with U_iso(H) = 1.2U_eq(parent atom). H atoms of water of crystallization were not introduced. The residual density of 1.27 e Å^-3 was located at 0.09 Å from the S2 atom.

Computing details

Data collection: MSC/AFC Diffractometer Control Software (Molecular Structure Corporation, 1993); cell refinement: MSC/AFC Diffractometer Control Software; data reduction: TEXSAN (Molecular Structure Corporation, 1999); program(s) used to solve structure: SIR92 (Altomare et al., 1994); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); software used to prepare material for publication: TEXSAN.

(I)

Crystal data

[Fe(C12H8N2)3](NCS)2·3H2O	Z = 2
Mr = 766.67	Dx = 1.431 Mg m^−3
Triclinic, P1	Mo Kα radiation, λ = 0.71073 Å
a = 12.083 (3) Å	Cell parameters from 25 reflections
b = 14.234 (4) Å	θ = 14.9–15.0°
c = 12.050 (2) Å	µ = 0.59 mm^−1
α = 93.19 (2)°	T = 295 K
β = 109.53 (1)°	Prismatic, violet
γ = 111.55 (2)°	0.6 × 0.5 × 0.5 mm
V = 1778.7 (8) Å^3

Data collection

Rigaku AFC-7R diffractometer	Rint = 0.007
θ–2θ scans	θmax = 30.0°
Absorption correction: ψ scan (North et al., 1968)	h = 0→16
Tmin = 0.658, Tmax = 0.744	k = −20→20
10804 measured reflections	l = −16→16
10354 independent reflections	3 standard reflections every 150 reflections
8387 reflections with I > 2σ(I)	intensity decay: none

Refinement

Refinement on F^2	H-atom parameters not refined
R[F^2 > 2σ(F^2)] = 0.062	w = 1/[σ^2(Fo^2) + (0.1141P)^2 + 1.4911P] where P = (Fo^2 + 2Fc^2)/3
wR(F^2) = 0.201	(Δ/σ)max = 0.001
S = 1.03	Δρmax = 1.27 e Å^−3
8387 reflections	Δρmin = −1.55 e Å^−3
461 parameters

Special details

Refinement. Refinement using reflections with F² > 0.0 σ(F²). The weighted R-factor (wR), goodness of fit (S) and R-factor (gt) are based on F, with F set to zero for negative F. The threshold expression of F² > 2.0 σ(F²) is used only for calculating R-factor (gt).

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

	x	y	z	Uiso*/Ueq	Occ. (<1)
Fe1	0.93955 (3)	0.21150 (2)	0.25216 (3)	0.0334 (1)
S1	0.6416 (1)	0.12515 (9)	0.5754 (1)	0.0760 (3)
S2	0.3762 (4)	0.3022 (3)	0.7060 (4)	0.20388 (2)*
O3	0.0083 (3)	0.4281 (3)	0.9214 (3)	0.0875 (9)
O4	0.2062 (4)	0.3535 (3)	0.9860 (4)	0.105 (1)
O5	0.2032 (4)	0.1930 (3)	0.7542 (4)	0.03943 (1)*	0.50
O5*	0.5474 (8)	0.5341 (7)	0.9069 (8)	0.09300 (3)*	0.50
N1	1.0555 (2)	0.1466 (2)	0.3327 (2)	0.0408 (4)
N2	1.1026 (2)	0.3249 (2)	0.2679 (2)	0.0380 (4)
N3	0.9486 (2)	0.2783 (2)	0.4053 (2)	0.0366 (4)
N4	0.8378 (2)	0.2899 (2)	0.1828 (2)	0.0383 (4)
N5	0.7775 (2)	0.0928 (2)	0.2301 (2)	0.0403 (4)
N6	0.9115 (2)	0.1386 (2)	0.0946 (2)	0.0403 (4)
N7	0.7676 (4)	0.2661 (3)	0.7916 (3)	0.092 (1)
N8	0.5282 (8)	0.4907 (7)	0.8999 (7)	0.07058 (2)*	0.50
N8*	0.1952 (7)	0.1990 (6)	0.7866 (7)	0.06293 (2)*	0.50
C1	1.1821 (3)	0.2085 (2)	0.3605 (2)	0.0445 (5)
C2	1.2074 (3)	0.3058 (2)	0.3264 (2)	0.0436 (5)
C3	1.0286 (4)	0.0534 (2)	0.3601 (3)	0.0533 (7)
C4	1.1244 (5)	0.0196 (3)	0.4164 (4)	0.069 (1)
C5	1.2510 (5)	0.0827 (4)	0.4472 (4)	0.074 (1)
C6	1.2838 (3)	0.1805 (3)	0.4187 (3)	0.0604 (8)
C7	1.4120 (4)	0.2520 (5)	0.4421 (4)	0.082 (1)
C8	1.4358 (3)	0.3451 (4)	0.4090 (4)	0.080 (1)
C9	1.3344 (3)	0.3759 (3)	0.3504 (3)	0.0586 (8)
C10	1.3520 (3)	0.4708 (3)	0.3140 (3)	0.0656 (9)
C11	1.2468 (4)	0.4891 (2)	0.2558 (3)	0.0595 (8)
C12	1.1237 (3)	0.4148 (2)	0.2330 (3)	0.0466 (6)
C13	0.8797 (2)	0.3372 (2)	0.3883 (2)	0.0384 (5)
C14	0.8203 (2)	0.3445 (2)	0.2671 (2)	0.0393 (5)
C15	1.0063 (3)	0.2712 (2)	0.5178 (2)	0.0452 (6)
C16	0.9959 (3)	0.3192 (3)	0.6161 (2)	0.0537 (7)
C17	0.9257 (3)	0.3772 (3)	0.5989 (3)	0.0535 (7)
C18	0.8657 (3)	0.3887 (2)	0.4820 (3)	0.0464 (6)
C19	0.7925 (3)	0.4500 (3)	0.4519 (3)	0.0580 (8)
C20	0.7381 (3)	0.4583 (3)	0.3368 (4)	0.0593 (8)
C21	0.7510 (3)	0.4054 (2)	0.2405 (3)	0.0483 (6)
C22	0.6984 (3)	0.4109 (3)	0.1186 (3)	0.0592 (8)
C23	0.7172 (3)	0.3570 (3)	0.0341 (3)	0.0546 (7)
C24	0.7865 (3)	0.2973 (2)	0.0685 (2)	0.0450 (5)
C25	0.7279 (3)	0.0257 (2)	0.1231 (2)	0.0465 (6)
C26	0.8023 (3)	0.0499 (2)	0.0506 (2)	0.0462 (6)
C27	0.7086 (3)	0.0731 (2)	0.2991 (3)	0.0497 (6)
C28	0.5906 (3)	−0.0116 (3)	0.2661 (3)	0.0625 (8)
C29	0.5423 (3)	−0.0805 (3)	0.1608 (4)	0.072 (1)
C30	0.6112 (4)	−0.0624 (3)	0.0837 (3)	0.0649 (9)
C31	0.5716 (5)	−0.1274 (4)	−0.0294 (4)	0.098 (2)
C32	0.6421 (5)	−0.1050 (4)	−0.0970 (4)	0.101 (2)
C33	0.7605 (4)	−0.0149 (3)	−0.0602 (3)	0.0684 (10)
C34	0.8402 (5)	0.0136 (3)	−0.1263 (4)	0.081 (1)
C35	0.9491 (4)	0.1017 (3)	−0.0821 (3)	0.071 (1)
C36	0.9836 (3)	0.1631 (2)	0.0290 (3)	0.0515 (6)
C37	0.7167 (3)	0.2075 (3)	0.7027 (3)	0.0548 (7)
C38	0.454 (2)	0.402 (2)	0.817 (2)	0.16803 (9)*	0.50
C38*	0.269 (1)	0.2452 (8)	0.7574 (9)	0.08233 (3)*	0.50
H3	0.9405	0.0081	0.3389	0.0643*
H4	1.1007	−0.0480	0.4334	0.0793*
H5	1.3151	0.0588	0.4862	0.0895*
H7	1.4841	0.2354	0.4789	0.0970*
H8	1.5227	0.3920	0.4259	0.0903*
H10	1.4368	0.5229	0.3315	0.0764*
H11	1.2575	0.5527	0.2291	0.0724*
H12	1.0505	0.4284	0.1907	0.0568*
H15	1.0575	0.2319	0.5315	0.0547*
H16	1.0372	0.3105	0.6951	0.0636*
H17	0.9179	0.4107	0.6645	0.0639*
H19	0.7818	0.4855	0.5145	0.0684*
H20	0.6898	0.4995	0.3200	0.0711*
H22	0.6507	0.4515	0.0943	0.0710*
H23	0.6823	0.3602	−0.0486	0.0658*
H24	0.7982	0.2594	0.0079	0.0526*
H27	0.7414	0.1188	0.3736	0.0600*
H28	0.5442	−0.0204	0.3171	0.0744*
H29	0.4636	−0.1403	0.1393	0.0855*
H31	0.4951	−0.1900	−0.0545	0.1179*
H32	0.6116	−0.1471	−0.1746	0.1129*
H34	0.8158	−0.0284	−0.2031	0.0959*
H35	1.0058	0.1223	−0.1258	0.0828*
H36	1.0604	0.2242	0.0587	0.0613*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Fe1	0.0364 (2)	0.0330 (2)	0.0294 (2)	0.0100 (1)	0.0155 (1)	0.0061 (1)
S1	0.0644 (5)	0.0778 (6)	0.0698 (6)	0.0178 (5)	0.0243 (5)	−0.0161 (5)
O3	0.080 (2)	0.080 (2)	0.083 (2)	0.017 (2)	0.027 (2)	0.003 (2)
O4	0.106 (3)	0.089 (2)	0.122 (3)	0.025 (2)	0.061 (2)	0.019 (2)
N1	0.049 (1)	0.043 (1)	0.0355 (10)	0.0197 (9)	0.0196 (9)	0.0098 (8)
N2	0.0400 (10)	0.0366 (9)	0.0340 (9)	0.0088 (8)	0.0181 (8)	0.0044 (7)
N3	0.0401 (10)	0.0366 (9)	0.0314 (9)	0.0113 (8)	0.0166 (8)	0.0058 (7)
N4	0.0389 (10)	0.041 (1)	0.0342 (9)	0.0131 (8)	0.0161 (8)	0.0091 (8)
N5	0.040 (1)	0.041 (1)	0.0355 (10)	0.0094 (8)	0.0161 (8)	0.0086 (8)
N6	0.048 (1)	0.038 (1)	0.0348 (10)	0.0137 (9)	0.0211 (9)	0.0054 (8)
N7	0.102 (3)	0.089 (3)	0.059 (2)	0.016 (2)	0.031 (2)	−0.004 (2)
C1	0.044 (1)	0.055 (1)	0.036 (1)	0.021 (1)	0.0156 (10)	0.007 (1)
C2	0.038 (1)	0.049 (1)	0.036 (1)	0.010 (1)	0.0153 (10)	0.0005 (10)
C3	0.070 (2)	0.048 (1)	0.051 (2)	0.027 (1)	0.030 (1)	0.018 (1)
C4	0.104 (3)	0.069 (2)	0.062 (2)	0.055 (2)	0.042 (2)	0.033 (2)
C5	0.088 (3)	0.105 (3)	0.057 (2)	0.067 (3)	0.028 (2)	0.031 (2)
C6	0.058 (2)	0.082 (2)	0.048 (2)	0.040 (2)	0.016 (1)	0.014 (2)
C7	0.047 (2)	0.124 (4)	0.072 (2)	0.041 (2)	0.013 (2)	0.016 (2)
C8	0.038 (2)	0.108 (3)	0.075 (3)	0.017 (2)	0.016 (2)	0.008 (2)
C9	0.040 (1)	0.070 (2)	0.050 (2)	0.006 (1)	0.019 (1)	−0.001 (1)
C10	0.052 (2)	0.062 (2)	0.059 (2)	−0.008 (1)	0.031 (1)	−0.004 (1)
C11	0.069 (2)	0.043 (1)	0.056 (2)	0.002 (1)	0.036 (2)	0.005 (1)
C12	0.056 (2)	0.037 (1)	0.045 (1)	0.011 (1)	0.027 (1)	0.008 (1)
C13	0.037 (1)	0.039 (1)	0.037 (1)	0.0084 (9)	0.0196 (9)	0.0044 (9)
C14	0.037 (1)	0.041 (1)	0.041 (1)	0.0121 (9)	0.0192 (9)	0.0089 (9)
C15	0.052 (1)	0.047 (1)	0.033 (1)	0.015 (1)	0.017 (1)	0.0081 (10)
C16	0.066 (2)	0.057 (2)	0.031 (1)	0.016 (1)	0.021 (1)	0.006 (1)
C17	0.063 (2)	0.056 (2)	0.041 (1)	0.015 (1)	0.030 (1)	0.002 (1)
C18	0.045 (1)	0.045 (1)	0.047 (1)	0.009 (1)	0.027 (1)	0.002 (1)
C19	0.060 (2)	0.060 (2)	0.068 (2)	0.026 (1)	0.038 (2)	0.005 (1)
C20	0.056 (2)	0.064 (2)	0.074 (2)	0.033 (2)	0.035 (2)	0.012 (2)
C21	0.043 (1)	0.052 (1)	0.057 (2)	0.021 (1)	0.026 (1)	0.016 (1)
C22	0.055 (2)	0.070 (2)	0.068 (2)	0.037 (2)	0.027 (2)	0.032 (2)
C23	0.051 (2)	0.065 (2)	0.049 (2)	0.024 (1)	0.018 (1)	0.026 (1)
C24	0.044 (1)	0.053 (1)	0.036 (1)	0.017 (1)	0.016 (1)	0.013 (1)
C25	0.045 (1)	0.043 (1)	0.039 (1)	0.006 (1)	0.015 (1)	0.005 (1)
C26	0.052 (1)	0.042 (1)	0.037 (1)	0.010 (1)	0.019 (1)	0.0021 (10)
C27	0.047 (1)	0.056 (2)	0.042 (1)	0.011 (1)	0.023 (1)	0.013 (1)
C28	0.048 (2)	0.071 (2)	0.058 (2)	0.005 (1)	0.028 (1)	0.016 (2)
C29	0.049 (2)	0.070 (2)	0.065 (2)	−0.011 (2)	0.024 (2)	0.007 (2)
C30	0.056 (2)	0.057 (2)	0.053 (2)	−0.005 (1)	0.019 (1)	−0.001 (1)
C31	0.085 (3)	0.075 (3)	0.071 (3)	−0.027 (2)	0.027 (2)	−0.023 (2)
C32	0.102 (3)	0.079 (3)	0.066 (2)	−0.019 (2)	0.036 (2)	−0.033 (2)
C33	0.078 (2)	0.058 (2)	0.047 (2)	0.004 (2)	0.026 (2)	−0.010 (1)
C34	0.103 (3)	0.070 (2)	0.055 (2)	0.011 (2)	0.043 (2)	−0.012 (2)
C35	0.089 (3)	0.069 (2)	0.058 (2)	0.018 (2)	0.050 (2)	0.001 (2)
C36	0.062 (2)	0.049 (1)	0.047 (1)	0.016 (1)	0.033 (1)	0.007 (1)
C37	0.055 (2)	0.054 (2)	0.054 (2)	0.016 (1)	0.026 (1)	0.012 (1)

Geometric parameters (Å, º)

Fe1—N1	1.974 (3)	C11—H11	0.956
Fe1—N2	1.976 (2)	C12—H12	0.957
Fe1—N3	1.978 (2)	C13—C14	1.425 (4)
Fe1—N4	1.969 (3)	C13—C18	1.403 (5)
Fe1—N5	1.982 (2)	C14—C21	1.393 (5)
Fe1—N6	1.973 (2)	C15—C16	1.400 (5)
S1—C37	1.624 (3)	C15—H15	0.959
S2—C38	1.63 (2)	C16—C17	1.364 (6)
S2—C38*	1.60 (1)	C16—H16	0.955
N1—C1	1.365 (4)	C17—C18	1.401 (4)
N1—C3	1.334 (4)	C17—H17	0.949
N2—C2	1.360 (4)	C18—C19	1.436 (6)
N2—C12	1.331 (4)	C19—C20	1.355 (5)
N3—C13	1.362 (4)	C19—H19	0.955
N3—C15	1.331 (3)	C20—C21	1.431 (6)
N4—C14	1.363 (4)	C20—H20	0.955
N4—C24	1.337 (4)	C21—C22	1.411 (5)
N5—C25	1.364 (3)	C22—C23	1.369 (6)
N5—C27	1.334 (5)	C22—H22	0.951
N6—C26	1.360 (3)	C23—C24	1.387 (6)
N6—C36	1.331 (5)	C23—H23	0.956
N7—C37	1.142 (5)	C24—H24	0.960
N8—C38	1.35 (2)	C25—C26	1.422 (5)
N8*—C38*	1.07 (1)	C25—C30	1.405 (4)
C1—C2	1.420 (4)	C26—C33	1.399 (5)
C1—C6	1.406 (6)	C27—C28	1.396 (4)
C2—C9	1.407 (4)	C27—H27	0.945
C3—C4	1.397 (7)	C28—C29	1.364 (5)
C3—H3	0.954	C28—H28	0.946
C4—C5	1.364 (7)	C29—C30	1.417 (7)
C4—H4	0.952	C29—H29	0.955
C5—C6	1.397 (7)	C30—C31	1.428 (6)
C5—H5	0.951	C31—C32	1.336 (9)
C6—C7	1.426 (5)	C31—H31	0.958
C7—C8	1.362 (9)	C32—C33	1.432 (6)
C7—H7	0.957	C32—H32	0.956
C8—C9	1.429 (7)	C33—C34	1.410 (8)
C8—H8	0.957	C34—C35	1.354 (5)
C9—C10	1.407 (6)	C34—H34	0.963
C10—C11	1.358 (6)	C35—C36	1.400 (5)
C10—H10	0.961	C35—H35	0.971
C11—C12	1.395 (4)	C36—H36	0.946
N1—Fe1—N2	82.8 (1)	N4—C14—C13	115.6 (3)
N1—Fe1—N3	93.6 (1)	N4—C14—C21	123.9 (3)
N1—Fe1—N4	174.05 (7)	C13—C14—C21	120.5 (3)
N1—Fe1—N5	95.9 (1)	N3—C15—C16	122.7 (3)
N1—Fe1—N6	89.7 (1)	N3—C15—H15	118.2
N2—Fe1—N3	90.74 (9)	C16—C15—H15	119.1
N2—Fe1—N4	92.46 (10)	C15—C16—C17	120.1 (3)
N2—Fe1—N5	176.8 (1)	C15—C16—H16	119.6
N2—Fe1—N6	94.35 (10)	C17—C16—H16	120.3
N3—Fe1—N4	82.8 (1)	C16—C17—C18	119.1 (3)
N3—Fe1—N5	92.27 (10)	C16—C17—H17	121.3
N3—Fe1—N6	174.25 (10)	C18—C17—H17	119.7
N4—Fe1—N5	89.03 (10)	C13—C18—C17	117.3 (3)
N4—Fe1—N6	94.3 (1)	C13—C18—C19	117.9 (3)
N5—Fe1—N6	82.69 (10)	C17—C18—C19	124.7 (4)
Fe1—N1—C1	112.7 (2)	C18—C19—C20	121.6 (4)
Fe1—N1—C3	130.3 (2)	C18—C19—H19	119.1
C1—N1—C3	117.0 (3)	C20—C19—H19	119.3
Fe1—N2—C2	112.5 (2)	C19—C20—C21	120.9 (4)
Fe1—N2—C12	130.2 (2)	C19—C20—H20	119.3
C2—N2—C12	117.3 (2)	C21—C20—H20	119.8
Fe1—N3—C13	112.5 (2)	C14—C21—C20	118.7 (3)
Fe1—N3—C15	130.3 (2)	C14—C21—C22	116.9 (4)
C13—N3—C15	117.2 (3)	C20—C21—C22	124.4 (4)
Fe1—N4—C14	113.0 (2)	C21—C22—C23	119.2 (4)
Fe1—N4—C24	129.7 (2)	C21—C22—H22	121.3
C14—N4—C24	117.3 (3)	C23—C22—H22	119.5
Fe1—N5—C25	112.6 (2)	C22—C23—C24	120.1 (3)
Fe1—N5—C27	130.2 (2)	C22—C23—H23	119.9
C25—N5—C27	117.0 (2)	C24—C23—H23	120.0
Fe1—N6—C26	112.9 (2)	N4—C24—C23	122.6 (3)
Fe1—N6—C36	129.6 (2)	N4—C24—H24	118.4
C26—N6—C36	117.6 (2)	C23—C24—H24	119.0
N1—C1—C2	115.7 (3)	N5—C25—C26	115.7 (2)
N1—C1—C6	123.8 (3)	N5—C25—C30	123.8 (3)
C2—C1—C6	120.4 (3)	C26—C25—C30	120.5 (3)
N2—C2—C1	116.2 (2)	N6—C26—C25	116.1 (2)
N2—C2—C9	123.1 (3)	N6—C26—C33	123.8 (3)
C1—C2—C9	120.7 (3)	C25—C26—C33	120.0 (3)
N1—C3—C4	122.4 (3)	N5—C27—C28	123.0 (3)
N1—C3—H3	118.4	N5—C27—H27	118.3
C4—C3—H3	119.2	C28—C27—H27	118.7
C3—C4—C5	120.4 (4)	C27—C28—C29	120.2 (4)
C3—C4—H4	119.5	C27—C28—H28	119.5
C5—C4—H4	120.1	C29—C28—H28	120.4
C4—C5—C6	119.3 (5)	C28—C29—C30	119.0 (3)
C4—C5—H5	119.4	C28—C29—H29	120.7
C6—C5—H5	121.3	C30—C29—H29	120.4
C1—C6—C5	117.0 (3)	C25—C30—C29	117.0 (3)
C1—C6—C7	118.3 (4)	C25—C30—C31	118.1 (4)
C5—C6—C7	124.6 (5)	C29—C30—C31	124.9 (3)
C6—C7—C8	121.1 (5)	C30—C31—C32	121.3 (4)
C6—C7—H7	121.3	C30—C31—H31	118.6
C8—C7—H7	117.6	C32—C31—H31	119.9
C7—C8—C9	121.8 (4)	C31—C32—C33	121.9 (4)
C7—C8—H8	119.6	C31—C32—H32	120.2
C9—C8—H8	118.6	C33—C32—H32	117.8
C2—C9—C8	117.6 (4)	C26—C33—C32	118.1 (4)
C2—C9—C10	117.6 (3)	C26—C33—C34	116.7 (3)
C8—C9—C10	124.8 (3)	C32—C33—C34	125.1 (4)
C9—C10—C11	118.9 (3)	C33—C34—C35	119.4 (4)
C9—C10—H10	121.2	C33—C34—H34	120.1
C11—C10—H10	120.0	C35—C34—H34	120.5
C10—C11—C12	120.2 (3)	C34—C35—C36	120.4 (5)
C10—C11—H11	119.6	C34—C35—H35	120.7
C12—C11—H11	120.2	C36—C35—H35	118.9
N2—C12—C11	123.0 (3)	N6—C36—C35	122.1 (3)
N2—C12—H12	117.8	N6—C36—H36	118.6
C11—C12—H12	119.2	C35—C36—H36	119.3
N3—C13—C14	116.0 (3)	S1—C37—N7	178.6 (5)
N3—C13—C18	123.6 (2)	S2—C38—N8	172 (2)
C14—C13—C18	120.4 (3)	S2—C38*—N8*	173 (1)