catena-Poly[bis­[μ-1,4-bis­(2-pyrimidinyl­thio)­butane-κ²N:N′]disilver(I) diper­chlor­ate chloro­form sesquisolvate]

The crystal structure of the title complex, {[Ag₂(C₁₂H₁₄N₄S₂)₂](ClO₄)₂·1.5CHCl₃}_n, consists of [Ag₂(C₁₂H₁₄N₄S₂)₂]_n²ⁿ⁺ one-dimensional chain cations, ClO₄⁻ anions and solvent chloro­form mol­ecules. There are two crystallographically independent Ag^I centers. The ligand coordinates to the Ag^I centers in an N,N′-bidentate bridging mode in an anti conformation, resulting in infinite corrugated chains. The one-dimensional chains are linked to form a two-dimensional framework by weak Ag...S inter­actions [3.052 (4) and 3.348 (5) Å]. One of the perchlorate ions and all of the solvent chloroform molecules are disordered.

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean [sigma](C-C) = 0.011 Å
• Disorder in solvent or counterion
• R factor = 0.053
• wR factor = 0.167
• Data-to-parameter ratio = 13.5

checkCIF/PLATON results

No syntax errors found



Alert level B
PLAT432_ALERT_2_B Short Inter X...Y Contact  C14    ..  O6'     ..       2.83 Ang.

Alert level C
PLAT062_ALERT_4_C Rescale T(min) & T(max) by .....................       0.71
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        Ag1
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C21
PLAT243_ALERT_4_C High  'Solvent' Ueq as Compared to Neighbors for         O7
PLAT243_ALERT_4_C High  'Solvent' Ueq as Compared to Neighbors for         O8
PLAT243_ALERT_4_C High  'Solvent' Ueq as Compared to Neighbors for        O5'
PLAT243_ALERT_4_C High  'Solvent' Ueq as Compared to Neighbors for        O6'
PLAT243_ALERT_4_C High  'Solvent' Ueq as Compared to Neighbors for        O7'
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for        C26
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for       C26'
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for       C26"
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for        C25
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for       C25'
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for        Cl2
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for         O5
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for         O6
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for        O8'
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for        Cl1
PLAT302_ALERT_4_C Anion/Solvent Disorder .........................      29.00 Perc.
PLAT313_ALERT_2_C Oxygen with three covalent bonds (rare) ........        O7'
PLAT342_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ...         11
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      28.40 Deg.
              O5'  -CL2  -O5      1.555   1.555   1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      39.10 Deg.
              O8'  -CL2  -O7      1.555   1.555   1.555

Alert level G
ABSTM02_ALERT_3_G  When printed, the submitted absorption T values will be
            replaced by the scaled T values. Since the ratio of scaled T's
            is identical to the ratio of reported T values, the scaling
            does not imply a change to the absorption corrections used in
            the study.
            Ratio of Tmax expected/reported      0.710
            Tmax scaled      0.710 Tmin scaled      0.592
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K
PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature .        293 K
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......        494

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

   2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   6 ALERT type 2 Indicator that the structure model may be wrong or deficient
   3 ALERT type 3 Indicator that the structure quality may be low
  17 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check

---

S1. Comment

Some Ag^I complexes of flexible bis(arylthio)alkyl ligands (aryl = phenyl, benzyl, pyridyl, pyrimidinyl, 4-methyl-2-pyrimidinyl or 5-methyl-1,3,4-thiadiazolyl) have been reported by us and others [Bu et al., 2003; Li et al., 2005; Xie et al., 2004, 2005; Zheng et al., 2003, 2005], which show different structure features. Herein, we report a 1,4-bis(2-pyrimidinylthio)butane(L)—Ag^I complex, {[Ag₂(C₁₂H₁₄N₄S₂)₂].2ClO₄.1.5CHCl₃}_n (I). The crystal structure of the title complex (I) consists of [AgL]_n one-dimensional chain cations, ClO₄^- anions (as shown in Fig. 1) and solvent chloroform molecules. In the cationic chain, there are two crystallographic independent Ag^I centers (Ag1 and Ag2), both of which adopt near linear coordination geometry coordinated by two pyrimidine N atoms from two crystallographic independent L ligands. Selected bond distances and angles are listed in Table 1. The ligand coordinates to the Ag^I centers in a N,N'-bidentate bridging mode with two N donors in an anti-conformation, resulting in an infinite corrugated chain with the intra-molecular Ag—Ag separations of 13.089 (5) and 13.228 (5) Å. It is interesting that by the Ag—S weak coordinations (Ag1—S1B = 3.052 (4) and Ag2—S4C = 3.348 (5) Å) such one-dimensional chains are linked to form a two-dimensional supramolecular framework as shown in Fig. 2.

Related literature

For related literature, see: Bu et al. (2003); Li et al. (2005); Xie et al. (2004; 2005); Zheng et al. (2003; 2005).

S2. Experimental

The ligand 1,4-bis(2-pyrimidinylthio)butane (L) was synthesized by simulating a reported procedures [Bu et al., 2003]. The solution of AgClO₄.H₂O (23 mg, 0.1 mmol) in MeOH was carefully layered on top of a solution of L (28 mg, 0.1 mmol) in toluene in a test-tube. After ten days at room temperature, colorless block single crystals appeared at the boundary between two solvents with a yield of 40%.

S3. Refinement

H atoms were included in calculated positions and treated in the subsequent refinement as riding atoms, with C—H = 0.93, 0.97 and 0.98 Å and U_iso(H) = 1.2 U_eq(C). One of perchlorate ions and all of solvent chloroform molecuels are disordered. For the disordered perchlorate ion, each one O atom was refined in two positions with a near 1:1 occupation factors ratio. The Cl—O lengths were restrained to 1.44 (1) Å. Additionally, the displacement parameters were restrained to be nearly isotropic. For chloroform molecuels, C and Cl atoms were refined in three positions with a 1:1:1 occupation factors ratio for one, and in two positions with a 3:1 ratio for half one. All of Cl—O lengths were restrained to 1.72 (1) Å and Cl—O distances to 2.81 (1) Å

Computing details

Data collection: SMART (Bruker, 1998); cell refinement: SMART (Bruker, 1998); data reduction: SAINT and SHELXTL (Bruker, 1998); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Bruker, 1998); software used to prepare material for publication: SHELXTL (Bruker, 1998).

Figures

	Fig. 1. Displacement ellipsoid plot (30% probability) of a fragment of the one-dimensional structure of (I) with disordered solvent chloroform molecules omitted for clarity. [symmetry codes: (A) x, y, 1 + z]
	Fig. 2. Two-dimensional supramolecular layer of (I) showing Ag—S weak coordinaolyPtion. [symmetry codes: (B) 1 - x, -y, -z; (C) -x, 1 - y, 1 - z]

catena-Poly[bis[µ-1,4-bis(2-pyrimidinylthio)butane-κ2 N:N']disilver(I) diperchlorate chloroform sesquisolvate]

Crystal data

[Ag2(C12H14N4S2)2](ClO4)2·1.5CHCl3	Z = 1
Mr = 2300.95	F(000) = 1142
Triclinic, P1	Dx = 1.775 Mg m^−3
Hall symbol: -P 1	Mo Kα radiation, λ = 0.71073 Å
a = 11.197 (4) Å	Cell parameters from 883 reflections
b = 12.394 (4) Å	θ = 3.3–25.5°
c = 16.897 (6) Å	µ = 1.56 mm^−1
α = 73.715 (5)°	T = 293 K
β = 73.060 (6)°	Block, colorless
γ = 86.618 (6)°	0.28 × 0.26 × 0.22 mm
V = 2152.5 (13) Å^3

Data collection

Bruker SMART 1000 CCD area-detector diffractometer	8803 independent reflections
Radiation source: fine-focus sealed tube	4653 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.023
φ and ω scan	θmax = 26.5°, θmin = 1.3°
Absorption correction: multi-scan (SADABS; Bruker, 1998)	h = −14→7
Tmin = 0.834, Tmax = 1.000	k = −15→14
12535 measured reflections	l = −20→21

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)] = 0.053	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.167	H-atom parameters constrained
S = 1.02	w = 1/[σ^2(Fo^2) + (0.0759P)^2 + 1.7172P] where P = (Fo^2 + 2Fc^2)/3
8803 reflections	(Δ/σ)max < 0.001
652 parameters	Δρmax = 0.74 e Å^−3
494 restraints	Δρmin = −0.44 e Å^−3

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	Occ. (<1)
Ag1	0.42920 (6)	−0.16870 (5)	0.08567 (3)	0.0729 (2)
Ag2	−0.16104 (6)	0.47906 (5)	0.57281 (3)	0.0785 (2)
S1	0.33368 (16)	0.03171 (13)	−0.04970 (10)	0.0557 (4)
S2	−0.06388 (16)	0.26616 (15)	−0.29450 (11)	0.0639 (5)
S3	0.30282 (17)	0.00309 (15)	0.19341 (11)	0.0657 (5)
S4	−0.03039 (19)	0.30037 (18)	0.47281 (13)	0.0812 (6)
N1	0.4087 (4)	−0.1739 (4)	−0.0381 (3)	0.0470 (11)
N2	0.3745 (5)	−0.0766 (5)	−0.1712 (3)	0.0623 (14)
N3	−0.1815 (5)	0.4539 (4)	−0.2911 (3)	0.0578 (13)
N4	−0.1477 (5)	0.3492 (5)	−0.1600 (3)	0.0661 (15)
N5	0.3957 (4)	−0.1960 (4)	0.2249 (3)	0.0506 (12)
N6	0.3364 (5)	−0.1174 (5)	0.3424 (3)	0.0678 (15)
N7	−0.1665 (5)	0.4764 (4)	0.4460 (3)	0.0569 (13)
N8	−0.1288 (6)	0.3764 (6)	0.3418 (4)	0.092 (2)
C1	0.4380 (6)	−0.2656 (5)	−0.0663 (4)	0.0578 (16)
H1	0.4620	−0.3295	−0.0306	0.069*
C2	0.4338 (7)	−0.2683 (6)	−0.1456 (4)	0.0695 (19)
H2	0.4505	−0.3332	−0.1640	0.083*
C3	0.4035 (7)	−0.1699 (6)	−0.1966 (4)	0.071 (2)
H3	0.4033	−0.1680	−0.2520	0.085*
C4	0.3755 (5)	−0.0837 (5)	−0.0925 (4)	0.0468 (14)
C5	0.2764 (6)	0.1281 (5)	−0.1320 (4)	0.0593 (17)
H5A	0.2736	0.2025	−0.1234	0.071*
H5B	0.3355	0.1318	−0.1876	0.071*
C6	0.1485 (6)	0.0977 (5)	−0.1340 (4)	0.0560 (16)
H6A	0.0898	0.0860	−0.0771	0.067*
H6B	0.1524	0.0285	−0.1506	0.067*
C7	0.1041 (6)	0.1919 (5)	−0.1980 (4)	0.0579 (16)
H7A	0.0925	0.2588	−0.1778	0.069*
H7B	0.1681	0.2093	−0.2530	0.069*
C8	−0.0167 (6)	0.1621 (5)	−0.2106 (4)	0.0626 (17)
H8A	−0.0824	0.1525	−0.1568	0.075*
H8B	−0.0076	0.0907	−0.2245	0.075*
C9	−0.1360 (6)	0.3644 (5)	−0.2418 (4)	0.0516 (15)
C10	−0.2405 (7)	0.5294 (6)	−0.2526 (5)	0.076 (2)
H10	−0.2724	0.5917	−0.2849	0.091*
C11	−0.2563 (8)	0.5199 (6)	−0.1689 (5)	0.084 (2)
H11	−0.2990	0.5733	−0.1428	0.101*
C12	−0.2065 (7)	0.4279 (7)	−0.1241 (5)	0.081 (2)
H12	−0.2140	0.4200	−0.0665	0.097*
C13	0.4284 (6)	−0.2900 (6)	0.2747 (4)	0.0578 (16)
H13	0.4594	−0.3490	0.2512	0.069*
C14	0.4171 (6)	−0.3015 (6)	0.3597 (4)	0.0686 (19)
H14	0.4403	−0.3667	0.3945	0.082*
C15	0.3699 (7)	−0.2118 (7)	0.3907 (5)	0.080 (2)
H15	0.3610	−0.2174	0.4482	0.096*
C16	0.3492 (5)	−0.1141 (5)	0.2626 (4)	0.0523 (15)
C17	0.2660 (6)	0.1047 (6)	0.2555 (5)	0.0723 (19)
H17A	0.3298	0.1024	0.2843	0.087*
H17B	0.2697	0.1792	0.2161	0.087*
C18	0.1413 (6)	0.0876 (6)	0.3214 (5)	0.073 (2)
H18A	0.1416	0.0210	0.3682	0.087*
H18B	0.0773	0.0773	0.2959	0.087*
C19	0.1135 (7)	0.1928 (7)	0.3564 (5)	0.079 (2)
H19A	0.1816	0.2050	0.3779	0.095*
H19B	0.1109	0.2581	0.3091	0.095*
C20	−0.0037 (8)	0.1840 (7)	0.4250 (6)	0.094 (3)
H20A	−0.0043	0.1149	0.4698	0.113*
H20B	−0.0723	0.1788	0.4019	0.113*
C21	−0.1173 (6)	0.3937 (6)	0.4123 (4)	0.0617 (17)
C22	−0.2316 (7)	0.5505 (6)	0.4029 (4)	0.0705 (19)
H22	−0.2652	0.6111	0.4236	0.085*
C23	−0.2506 (7)	0.5406 (7)	0.3290 (5)	0.080 (2)
H23	−0.2977	0.5920	0.2998	0.096*
C24	−0.1982 (8)	0.4534 (8)	0.3005 (5)	0.095 (3)
H24	−0.2097	0.4450	0.2502	0.114*
Cl1	0.6523 (2)	0.60581 (16)	0.06711 (13)	0.0779 (5)
O1	0.6813 (9)	0.7093 (7)	0.0011 (6)	0.177 (4)
O2	0.7267 (9)	0.5929 (7)	0.1195 (6)	0.184 (4)
O3	0.6527 (11)	0.5225 (6)	0.0323 (6)	0.200 (5)
O4	0.5317 (8)	0.6208 (9)	0.1100 (5)	0.192 (4)
Cl2	0.4539 (2)	0.34556 (17)	0.39794 (12)	0.0774 (5)
O5	0.3219 (6)	0.3444 (10)	0.4326 (7)	0.094 (4)	0.667 (14)
O6	0.4963 (10)	0.4271 (9)	0.3167 (5)	0.112 (5)	0.667 (14)
O7	0.5051 (12)	0.3800 (14)	0.4553 (6)	0.167 (7)	0.667 (14)
O8	0.4962 (14)	0.2406 (7)	0.3917 (10)	0.215 (9)	0.667 (14)
O5'	0.3346 (15)	0.292 (2)	0.4241 (19)	0.214 (19)	0.333 (14)
O6'	0.438 (2)	0.4639 (9)	0.3833 (18)	0.152 (10)	0.333 (14)
O7'	0.525 (2)	0.325 (3)	0.3191 (11)	0.237 (16)	0.333 (14)
O8'	0.518 (2)	0.3029 (17)	0.4592 (13)	0.134 (10)	0.333 (14)
C25	0.2886 (11)	0.0715 (10)	0.5631 (9)	0.055 (5)	0.422 (11)
H25	0.3190	0.1255	0.5063	0.066*	0.422 (11)
Cl3	0.1298 (9)	0.0784 (11)	0.6004 (10)	0.153 (5)	0.422 (11)
Cl4	0.3558 (12)	0.1004 (13)	0.6321 (10)	0.169 (5)	0.422 (11)
Cl5	0.3221 (11)	−0.0635 (12)	0.5547 (14)	0.240 (8)	0.422 (11)
C25'	0.2522 (15)	0.0247 (15)	0.5881 (9)	0.109 (11)	0.328 (11)
H25'	0.2008	−0.0428	0.6227	0.131*	0.328 (11)
Cl3'	0.1541 (12)	0.1336 (15)	0.5820 (9)	0.128 (6)	0.328 (11)
Cl4'	0.3563 (16)	0.0365 (14)	0.6398 (10)	0.146 (5)	0.328 (11)
Cl5'	0.3181 (10)	0.0060 (9)	0.4887 (6)	0.116 (4)	0.328 (11)
C26	0.0137 (18)	0.7237 (10)	0.9183 (10)	0.069 (7)	0.283 (5)
H26	−0.0765	0.7169	0.9461	0.083*	0.283 (5)
Cl6	0.0834 (17)	0.7822 (11)	0.9757 (8)	0.075 (4)	0.283 (5)
Cl7	0.0710 (13)	0.5926 (8)	0.9178 (7)	0.130 (4)	0.283 (5)
Cl8	0.041 (2)	0.8061 (12)	0.8154 (9)	0.166 (8)	0.283 (5)
C26'	−0.0228 (17)	0.7372 (12)	0.9237 (9)	0.072 (7)	0.317 (5)
H26'	−0.0895	0.6816	0.9594	0.086*	0.317 (5)
Cl6'	0.081 (2)	0.7375 (16)	0.9808 (12)	0.120 (6)	0.317 (5)
Cl7'	0.0455 (14)	0.7020 (13)	0.8312 (7)	0.175 (6)	0.317 (5)
Cl8'	−0.0879 (7)	0.8663 (5)	0.9019 (4)	0.096 (3)	0.317 (5)
Cl6"	−0.019 (3)	0.616 (2)	0.897 (2)	0.191 (12)	0.15
Cl7"	0.108 (2)	0.818 (3)	0.7986 (16)	0.123 (9)	0.15
Cl8"	0.028 (2)	0.770 (3)	0.9793 (17)	0.103 (9)	0.15
C26"	0.084 (2)	0.715 (2)	0.8939 (15)	0.106 (12)	0.15
H26"	0.1639	0.6790	0.8968	0.128*	0.15

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Ag1	0.1018 (5)	0.0786 (4)	0.0495 (3)	0.0385 (3)	−0.0379 (3)	−0.0256 (3)
Ag2	0.0922 (4)	0.0976 (5)	0.0553 (3)	0.0323 (3)	−0.0377 (3)	−0.0253 (3)
S1	0.0675 (11)	0.0551 (9)	0.0569 (9)	0.0170 (8)	−0.0354 (8)	−0.0198 (8)
S2	0.0710 (11)	0.0731 (11)	0.0608 (10)	0.0258 (9)	−0.0383 (9)	−0.0239 (9)
S3	0.0695 (11)	0.0720 (11)	0.0593 (10)	0.0208 (9)	−0.0230 (8)	−0.0230 (9)
S4	0.0862 (14)	0.0928 (14)	0.0760 (13)	0.0394 (11)	−0.0336 (10)	−0.0379 (11)
N1	0.059 (3)	0.043 (3)	0.045 (3)	0.009 (2)	−0.023 (2)	−0.013 (2)
N2	0.075 (4)	0.075 (4)	0.049 (3)	0.023 (3)	−0.033 (3)	−0.024 (3)
N3	0.075 (4)	0.053 (3)	0.057 (3)	0.013 (3)	−0.036 (3)	−0.016 (3)
N4	0.079 (4)	0.073 (4)	0.049 (3)	0.021 (3)	−0.029 (3)	−0.014 (3)
N5	0.047 (3)	0.062 (3)	0.045 (3)	0.009 (2)	−0.018 (2)	−0.015 (2)
N6	0.076 (4)	0.086 (4)	0.051 (3)	0.015 (3)	−0.030 (3)	−0.024 (3)
N7	0.058 (3)	0.063 (3)	0.050 (3)	0.012 (3)	−0.019 (2)	−0.016 (3)
N8	0.096 (5)	0.124 (6)	0.087 (5)	0.037 (4)	−0.048 (4)	−0.062 (4)
C1	0.070 (4)	0.056 (4)	0.054 (4)	0.014 (3)	−0.026 (3)	−0.018 (3)
C2	0.075 (5)	0.073 (5)	0.073 (5)	0.019 (4)	−0.026 (4)	−0.040 (4)
C3	0.084 (5)	0.087 (5)	0.053 (4)	0.021 (4)	−0.029 (4)	−0.031 (4)
C4	0.047 (3)	0.051 (3)	0.047 (3)	0.008 (3)	−0.021 (3)	−0.014 (3)
C5	0.069 (4)	0.048 (4)	0.068 (4)	0.010 (3)	−0.038 (3)	−0.009 (3)
C6	0.058 (4)	0.051 (4)	0.064 (4)	0.008 (3)	−0.031 (3)	−0.011 (3)
C7	0.062 (4)	0.051 (4)	0.067 (4)	0.013 (3)	−0.033 (3)	−0.014 (3)
C8	0.067 (4)	0.058 (4)	0.072 (4)	0.016 (3)	−0.038 (4)	−0.016 (3)
C9	0.051 (4)	0.053 (4)	0.053 (4)	0.003 (3)	−0.026 (3)	−0.008 (3)
C10	0.101 (6)	0.065 (5)	0.079 (5)	0.017 (4)	−0.055 (5)	−0.021 (4)
C11	0.117 (7)	0.078 (5)	0.080 (5)	0.039 (5)	−0.052 (5)	−0.039 (4)
C12	0.100 (6)	0.093 (6)	0.054 (4)	0.020 (5)	−0.033 (4)	−0.019 (4)
C13	0.053 (4)	0.064 (4)	0.054 (4)	0.004 (3)	−0.015 (3)	−0.015 (3)
C14	0.072 (5)	0.078 (5)	0.055 (4)	0.012 (4)	−0.027 (3)	−0.010 (4)
C15	0.088 (6)	0.110 (7)	0.049 (4)	0.011 (5)	−0.024 (4)	−0.029 (4)
C16	0.045 (4)	0.064 (4)	0.051 (4)	0.005 (3)	−0.015 (3)	−0.019 (3)
C17	0.063 (5)	0.077 (5)	0.081 (5)	0.011 (4)	−0.017 (4)	−0.033 (4)
C18	0.063 (5)	0.080 (5)	0.078 (5)	0.010 (4)	−0.016 (4)	−0.032 (4)
C19	0.074 (5)	0.095 (6)	0.070 (5)	0.008 (4)	−0.018 (4)	−0.027 (4)
C20	0.085 (6)	0.082 (6)	0.106 (7)	0.014 (5)	−0.006 (5)	−0.035 (5)
C21	0.049 (4)	0.083 (5)	0.056 (4)	0.010 (3)	−0.014 (3)	−0.028 (4)
C22	0.082 (5)	0.070 (5)	0.064 (4)	0.018 (4)	−0.033 (4)	−0.018 (4)
C23	0.087 (6)	0.087 (6)	0.070 (5)	0.007 (5)	−0.039 (4)	−0.011 (4)
C24	0.104 (7)	0.131 (8)	0.078 (6)	0.027 (6)	−0.052 (5)	−0.049 (5)
Cl1	0.1006 (15)	0.0713 (12)	0.0836 (13)	0.0258 (11)	−0.0431 (12)	−0.0431 (11)
O1	0.219 (9)	0.123 (6)	0.202 (9)	−0.044 (6)	−0.141 (8)	0.031 (6)
O2	0.260 (11)	0.137 (6)	0.210 (9)	0.036 (7)	−0.186 (9)	−0.015 (6)
O3	0.373 (14)	0.105 (5)	0.167 (8)	0.045 (7)	−0.098 (9)	−0.097 (6)
O4	0.171 (8)	0.297 (12)	0.091 (5)	0.111 (8)	−0.031 (5)	−0.054 (6)
Cl2	0.0968 (15)	0.0741 (13)	0.0672 (12)	0.0153 (11)	−0.0386 (11)	−0.0156 (10)
O5	0.081 (7)	0.116 (10)	0.085 (7)	0.032 (6)	−0.017 (5)	−0.039 (6)
O6	0.143 (9)	0.102 (8)	0.080 (7)	−0.014 (7)	−0.054 (6)	0.020 (6)
O7	0.153 (11)	0.258 (19)	0.084 (8)	−0.054 (12)	−0.074 (7)	0.013 (10)
O8	0.286 (18)	0.105 (9)	0.156 (14)	0.063 (10)	0.059 (12)	−0.023 (9)
O5'	0.25 (3)	0.12 (2)	0.30 (4)	−0.08 (2)	−0.22 (3)	0.07 (2)
O6'	0.21 (2)	0.091 (15)	0.18 (2)	0.056 (15)	−0.074 (19)	−0.058 (15)
O7'	0.38 (4)	0.27 (4)	0.10 (2)	0.13 (3)	−0.10 (2)	−0.12 (2)
O8'	0.19 (2)	0.098 (16)	0.146 (19)	0.057 (16)	−0.128 (17)	−0.007 (14)
C25	0.082 (12)	0.038 (9)	0.059 (10)	0.013 (8)	−0.042 (9)	−0.017 (7)
Cl3	0.121 (8)	0.157 (10)	0.181 (12)	−0.005 (6)	−0.026 (6)	−0.066 (8)
Cl4	0.147 (8)	0.201 (14)	0.189 (11)	0.049 (9)	−0.061 (7)	−0.097 (10)
Cl5	0.188 (10)	0.206 (13)	0.36 (2)	0.014 (9)	−0.034 (12)	−0.183 (15)
C25'	0.090 (18)	0.13 (2)	0.092 (18)	0.015 (17)	−0.013 (15)	−0.022 (17)
Cl3'	0.086 (7)	0.208 (15)	0.093 (7)	0.054 (8)	−0.030 (5)	−0.053 (9)
Cl4'	0.176 (11)	0.161 (13)	0.137 (8)	0.050 (10)	−0.102 (8)	−0.047 (9)
Cl5'	0.129 (7)	0.106 (7)	0.130 (8)	0.033 (5)	−0.045 (6)	−0.057 (6)
C26	0.042 (15)	0.093 (15)	0.091 (15)	0.031 (12)	−0.028 (11)	−0.049 (13)
Cl6	0.072 (8)	0.092 (8)	0.070 (5)	0.006 (7)	−0.035 (6)	−0.022 (5)
Cl7	0.160 (10)	0.104 (7)	0.139 (9)	0.040 (7)	−0.043 (8)	−0.060 (6)
Cl8	0.26 (2)	0.143 (12)	0.129 (11)	−0.003 (13)	−0.142 (14)	−0.001 (9)
C26'	0.048 (13)	0.101 (14)	0.083 (13)	0.050 (11)	−0.034 (10)	−0.045 (12)
Cl6'	0.144 (11)	0.127 (12)	0.132 (9)	0.073 (9)	−0.099 (9)	−0.055 (8)
Cl7'	0.245 (14)	0.205 (13)	0.111 (8)	0.104 (12)	−0.071 (8)	−0.100 (9)
Cl8'	0.114 (6)	0.089 (5)	0.085 (5)	0.028 (4)	−0.045 (4)	−0.013 (4)
Cl6"	0.17 (2)	0.22 (2)	0.18 (2)	−0.085 (19)	0.005 (19)	−0.08 (2)
Cl7"	0.117 (16)	0.16 (2)	0.106 (14)	−0.044 (14)	−0.066 (12)	−0.018 (13)
Cl8"	0.079 (15)	0.137 (19)	0.131 (16)	0.023 (13)	−0.047 (13)	−0.081 (15)
C26"	0.12 (2)	0.108 (19)	0.105 (19)	0.007 (19)	−0.038 (18)	−0.046 (18)

Geometric parameters (Å, º)

Ag1—N1	2.188 (4)	C14—C15	1.373 (10)
Ag1—N5	2.201 (5)	C14—H14	0.9300
Ag2—N7	2.171 (5)	C15—H15	0.9300
Ag2—N3^i	2.177 (5)	C17—C18	1.493 (9)
S1—C4	1.758 (6)	C17—H17A	0.9700
S1—C5	1.808 (6)	C17—H17B	0.9700
S2—C9	1.732 (6)	C18—C19	1.556 (10)
S2—C8	1.812 (6)	C18—H18A	0.9700
S3—C16	1.749 (6)	C18—H18B	0.9700
S3—C17	1.812 (7)	C19—C20	1.462 (10)
S4—C21	1.764 (7)	C19—H19A	0.9700
S4—C20	1.812 (8)	C19—H19B	0.9700
N1—C1	1.339 (7)	C20—H20A	0.9700
N1—C4	1.344 (7)	C20—H20B	0.9700
N2—C4	1.312 (7)	C22—C23	1.364 (9)
N2—C3	1.335 (8)	C22—H22	0.9300
N3—C10	1.324 (9)	C23—C24	1.341 (11)
N3—C9	1.359 (7)	C23—H23	0.9300
N3—Ag2^ii	2.177 (5)	C24—H24	0.9300
N4—C9	1.310 (7)	Cl1—O3	1.323 (6)
N4—C12	1.333 (9)	Cl1—O2	1.356 (7)
N5—C13	1.333 (7)	Cl1—O4	1.363 (8)
N5—C16	1.347 (7)	Cl1—O1	1.424 (7)
N6—C16	1.303 (7)	Cl2—O8	1.380 (7)
N6—C15	1.330 (9)	Cl2—O8'	1.398 (9)
N7—C21	1.324 (8)	Cl2—O5'	1.419 (10)
N7—C22	1.327 (8)	Cl2—O5	1.422 (7)
N8—C21	1.312 (8)	Cl2—O7'	1.424 (9)
N8—C24	1.361 (10)	Cl2—O6	1.425 (6)
C1—C2	1.366 (8)	Cl2—O7	1.427 (8)
C1—H1	0.9300	Cl2—O6'	1.427 (9)
C2—C3	1.370 (9)	C25—Cl4	1.684 (9)
C2—H2	0.9300	C25—Cl3	1.710 (9)
C3—H3	0.9300	C25—Cl5	1.728 (9)
C5—C6	1.515 (8)	C25—H25	0.9800
C5—H5A	0.9700	C25'—Cl4'	1.682 (10)
C5—H5B	0.9700	C25'—Cl3'	1.688 (10)
C6—C7	1.522 (8)	C25'—Cl5'	1.701 (10)
C6—H6A	0.9700	C25'—H25'	0.9800
C6—H6B	0.9700	C26—Cl8	1.701 (10)
C7—C8	1.511 (8)	C26—Cl7	1.713 (10)
C7—H7A	0.9700	C26—Cl6	1.724 (10)
C7—H7B	0.9700	C26—H26	0.9800
C8—H8A	0.9700	C26'—Cl7'	1.692 (10)
C8—H8B	0.9700	C26'—Cl8'	1.708 (10)
C10—C11	1.345 (9)	C26'—Cl6'	1.717 (10)
C10—H10	0.9300	C26'—H26'	0.9800
C11—C12	1.368 (9)	Cl6"—C26"	1.709 (10)
C11—H11	0.9300	Cl7"—C26"	1.714 (10)
C12—H12	0.9300	Cl8"—C26"	1.713 (10)
C13—C14	1.372 (8)	C26"—H26"	0.9800
C13—H13	0.9300
N1—Ag1—N5	161.96 (18)	C17—C18—H18B	110.0
N7—Ag2—N3^i	168.73 (19)	C19—C18—H18B	110.0
C4—S1—C5	101.9 (3)	H18A—C18—H18B	108.3
C9—S2—C8	102.3 (3)	C20—C19—C18	114.0 (7)
C16—S3—C17	103.4 (3)	C20—C19—H19A	108.7
C21—S4—C20	103.4 (4)	C18—C19—H19A	108.7
C1—N1—C4	116.4 (5)	C20—C19—H19B	108.7
C1—N1—Ag1	121.1 (4)	C18—C19—H19B	108.7
C4—N1—Ag1	122.3 (4)	H19A—C19—H19B	107.6
C4—N2—C3	115.9 (5)	C19—C20—S4	114.4 (6)
C10—N3—C9	116.8 (5)	C19—C20—H20A	108.7
C10—N3—Ag2^ii	119.4 (4)	S4—C20—H20A	108.7
C9—N3—Ag2^ii	123.8 (4)	C19—C20—H20B	108.7
C9—N4—C12	117.2 (6)	S4—C20—H20B	108.7
C13—N5—C16	116.8 (5)	H20A—C20—H20B	107.6
C13—N5—Ag1	122.2 (4)	N8—C21—N7	126.5 (6)
C16—N5—Ag1	120.9 (4)	N8—C21—S4	119.8 (5)
C16—N6—C15	116.2 (6)	N7—C21—S4	113.7 (5)
C21—N7—C22	116.7 (6)	N7—C22—C23	122.0 (7)
C21—N7—Ag2	121.6 (4)	N7—C22—H22	119.0
C22—N7—Ag2	121.3 (4)	C23—C22—H22	119.0
C21—N8—C24	114.8 (7)	C24—C23—C22	116.9 (7)
N1—C1—C2	122.2 (6)	C24—C23—H23	121.5
N1—C1—H1	118.9	C22—C23—H23	121.5
C2—C1—H1	118.9	C23—C24—N8	123.1 (7)
C1—C2—C3	116.0 (6)	C23—C24—H24	118.5
C1—C2—H2	122.0	N8—C24—H24	118.5
C3—C2—H2	122.0	O3—Cl1—O2	115.5 (6)
N2—C3—C2	123.6 (6)	O3—Cl1—O4	107.7 (7)
N2—C3—H3	118.2	O2—Cl1—O4	110.6 (6)
C2—C3—H3	118.2	O3—Cl1—O1	109.6 (6)
N2—C4—N1	125.8 (5)	O2—Cl1—O1	110.6 (5)
N2—C4—S1	120.5 (4)	O4—Cl1—O1	101.8 (6)
N1—C4—S1	113.7 (4)	O8—Cl2—O8'	71.6 (10)
C6—C5—S1	114.9 (4)	O8—Cl2—O5'	83.4 (14)
C6—C5—H5A	108.5	O8'—Cl2—O5'	111.0 (9)
S1—C5—H5A	108.5	O8—Cl2—O5	111.4 (7)
C6—C5—H5B	108.5	O8'—Cl2—O5	114.4 (13)
S1—C5—H5B	108.5	O5'—Cl2—O5	28.4 (13)
H5A—C5—H5B	107.5	O8—Cl2—O7'	56.9 (12)
C5—C6—C7	109.8 (5)	O8'—Cl2—O7'	108.1 (9)
C5—C6—H6A	109.7	O5'—Cl2—O7'	109.1 (10)
C7—C6—H6A	109.7	O5—Cl2—O7'	128.6 (14)
C5—C6—H6B	109.7	O8—Cl2—O6	110.4 (6)
C7—C6—H6B	109.7	O8'—Cl2—O6	128.3 (11)
H6A—C6—H6B	108.2	O5'—Cl2—O6	120.7 (11)
C8—C7—C6	112.7 (5)	O5—Cl2—O6	112.2 (6)
C8—C7—H7A	109.0	O7'—Cl2—O6	53.5 (11)
C6—C7—H7A	109.0	O8—Cl2—O7	109.8 (7)
C8—C7—H7B	109.0	O8'—Cl2—O7	39.1 (8)
C6—C7—H7B	109.0	O5'—Cl2—O7	123.1 (15)
H7A—C7—H7B	107.8	O5—Cl2—O7	106.6 (6)
C7—C8—S2	113.9 (5)	O7'—Cl2—O7	124.7 (14)
C7—C8—H8A	108.8	O6—Cl2—O7	106.2 (6)
S2—C8—H8A	108.8	O8—Cl2—O6'	164.1 (12)
C7—C8—H8B	108.8	O8'—Cl2—O6'	111.6 (9)
S2—C8—H8B	108.8	O5'—Cl2—O6'	108.7 (9)
H8A—C8—H8B	107.7	O5—Cl2—O6'	81.9 (11)
N4—C9—N3	124.0 (6)	O7'—Cl2—O6'	108.3 (10)
N4—C9—S2	121.1 (5)	O6—Cl2—O6'	54.8 (10)
N3—C9—S2	114.8 (4)	O7—Cl2—O6'	72.7 (9)
N3—C10—C11	122.8 (6)	Cl4—C25—Cl3	109.9 (7)
N3—C10—H10	118.6	Cl4—C25—Cl5	110.4 (7)
C11—C10—H10	118.6	Cl3—C25—Cl5	107.3 (7)
C10—C11—C12	116.8 (7)	Cl4—C25—H25	109.7
C10—C11—H11	121.6	Cl3—C25—H25	109.7
C12—C11—H11	121.6	Cl5—C25—H25	109.7
N4—C12—C11	122.4 (7)	Cl4'—C25'—Cl3'	112.3 (8)
N4—C12—H12	118.8	Cl4'—C25'—Cl5'	113.8 (9)
C11—C12—H12	118.8	Cl3'—C25'—Cl5'	110.2 (8)
N5—C13—C14	121.3 (6)	Cl4'—C25'—H25'	106.7
N5—C13—H13	119.3	Cl3'—C25'—H25'	106.7
C14—C13—H13	119.3	Cl5'—C25'—H25'	106.7
C13—C14—C15	116.7 (6)	Cl8—C26—Cl7	109.6 (8)
C13—C14—H14	121.7	Cl8—C26—Cl6	110.6 (8)
C15—C14—H14	121.7	Cl7—C26—Cl6	109.8 (8)
N6—C15—C14	123.1 (6)	Cl8—C26—H26	108.9
N6—C15—H15	118.5	Cl7—C26—H26	108.9
C14—C15—H15	118.5	Cl6—C26—H26	108.9
N6—C16—N5	126.0 (6)	Cl7'—C26'—Cl8'	110.1 (8)
N6—C16—S3	120.8 (5)	Cl7'—C26'—Cl6'	111.8 (8)
N5—C16—S3	113.3 (4)	Cl8'—C26'—Cl6'	109.7 (8)
C18—C17—S3	115.2 (5)	Cl7'—C26'—H26'	108.4
C18—C17—H17A	108.5	Cl8'—C26'—H26'	108.4
S3—C17—H17A	108.5	Cl6'—C26'—H26'	108.4
C18—C17—H17B	108.5	Cl6"—C26"—Cl8"	110.6 (9)
S3—C17—H17B	108.5	Cl6"—C26"—Cl7"	108.9 (9)
H17A—C17—H17B	107.5	Cl8"—C26"—Cl7"	110.6 (9)
C17—C18—C19	108.7 (6)	Cl6"—C26"—H26"	108.9
C17—C18—H18A	110.0	Cl8"—C26"—H26"	108.9
C19—C18—H18A	110.0	Cl7"—C26"—H26"	108.9
N5—Ag1—N1—C1	−76.7 (8)	N3—C10—C11—C12	0.8 (12)
N5—Ag1—N1—C4	108.5 (6)	C9—N4—C12—C11	1.8 (11)
N1—Ag1—N5—C13	81.4 (7)	C10—C11—C12—N4	−1.7 (13)
N1—Ag1—N5—C16	−103.6 (7)	C16—N5—C13—C14	−1.2 (9)
N3^i—Ag2—N7—C21	−69.4 (12)	Ag1—N5—C13—C14	174.0 (5)
N3^i—Ag2—N7—C22	102.8 (11)	N5—C13—C14—C15	0.5 (10)
C4—N1—C1—C2	−0.5 (9)	C16—N6—C15—C14	0.8 (11)
Ag1—N1—C1—C2	−175.6 (5)	C13—C14—C15—N6	−0.3 (11)
N1—C1—C2—C3	3.0 (10)	C15—N6—C16—N5	−1.7 (10)
C4—N2—C3—C2	−0.3 (10)	C15—N6—C16—S3	177.5 (5)
C1—C2—C3—N2	−2.6 (11)	C13—N5—C16—N6	1.9 (9)
C3—N2—C4—N1	3.3 (9)	Ag1—N5—C16—N6	−173.4 (5)
C3—N2—C4—S1	−177.8 (5)	C13—N5—C16—S3	−177.3 (4)
C1—N1—C4—N2	−2.9 (9)	Ag1—N5—C16—S3	7.4 (6)
Ag1—N1—C4—N2	172.1 (5)	C17—S3—C16—N6	8.4 (6)
C1—N1—C4—S1	178.1 (4)	C17—S3—C16—N5	−172.4 (4)
Ag1—N1—C4—S1	−6.8 (6)	C16—S3—C17—C18	−79.3 (6)
C5—S1—C4—N2	8.1 (6)	S3—C17—C18—C19	−169.3 (5)
C5—S1—C4—N1	−172.9 (4)	C17—C18—C19—C20	−177.0 (7)
C4—S1—C5—C6	74.8 (5)	C18—C19—C20—S4	174.7 (6)
S1—C5—C6—C7	173.0 (5)	C21—S4—C20—C19	92.6 (7)
C5—C6—C7—C8	173.7 (5)	C24—N8—C21—N7	0.5 (12)
C6—C7—C8—S2	−173.9 (5)	C24—N8—C21—S4	179.8 (6)
C9—S2—C8—C7	−82.1 (5)	C22—N7—C21—N8	−1.7 (11)
C12—N4—C9—N3	−1.1 (10)	Ag2—N7—C21—N8	170.9 (6)
C12—N4—C9—S2	−178.8 (5)	C22—N7—C21—S4	179.1 (5)
C10—N3—C9—N4	0.3 (9)	Ag2—N7—C21—S4	−8.4 (7)
Ag2^ii—N3—C9—N4	179.8 (5)	C20—S4—C21—N8	−10.7 (7)
C10—N3—C9—S2	178.1 (5)	C20—S4—C21—N7	168.6 (5)
Ag2^ii—N3—C9—S2	−2.4 (7)	C21—N7—C22—C23	2.0 (11)
C8—S2—C9—N4	−2.0 (6)	Ag2—N7—C22—C23	−170.5 (6)
C8—S2—C9—N3	−180.0 (5)	N7—C22—C23—C24	−1.3 (12)
C9—N3—C10—C11	−0.2 (11)	C22—C23—C24—N8	0.1 (14)
Ag2^ii—N3—C10—C11	−179.7 (6)	C21—N8—C24—C23	0.3 (13)

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