Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536803022141/ww6119sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536803022141/ww6119Isup2.hkl |
CCDC reference: 226665
Key indicators
- Single-crystal X-ray study
- T = 293 K
- Mean (C-C) = 0.010 Å
- R factor = 0.057
- wR factor = 0.122
- Data-to-parameter ratio = 13.5
checkCIF/PLATON results
No syntax errors found
Alert level A PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low ....... 0.97 PLAT732_ALERT_1_A Angle Calc 116(10), Rep 117.0(10) ...... 9.90 su-Rat H1WA -O1W -H1WB 1.555 1.555 1.555 PLAT738_ALERT_1_A D-H..A Calc 172(11), Rep 173.0(10) ...... 9.90 su-Rat O1W -H1WB -O1 1.555 1.555 1.555
Alert level C CELLV02_ALERT_1_C The supplied cell volume s.u. differs from that calculated from the cell parameter s.u.'s by > 2 Calculated cell volume su = 8.10 Cell volume su given = 6.00 PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ .... ? PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............ 0.50 Ratio PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 3.41 PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent ..... ? PLAT244_ALERT_4_C Low Solvent U(eq) as Compared to Neighbors .... C17 PLAT342_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 10 PLAT354_ALERT_3_C Short O-H Bond (0.82A) O1W - H1WA = 0.71 Ang. PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 1 N4 -AG1 -N1 -C4 102.80 1.70 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 2 N4 -AG1 -N1 -C1 -73.90 1.90 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 3 N1 -AG1 -N4 -C8 91.20 1.80 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 4 N1 -AG1 -N4 -C5 -91.70 1.70 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 5 N10 -AG2 -N7 -C12 -62.00 5.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 6 N10 -AG2 -N7 -C9 118.00 4.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 7 N7 -AG2 -N10 -C14 -120.00 4.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 8 N7 -AG2 -N10 -C13 55.00 5.00 1.555 1.555 1.555 1.555 PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 2 PLAT728_ALERT_1_C D-H..A Calc 167.88, Rep 169.00, Dev. 1.12 Deg. N5 -H5B -N3 1.555 1.555 1.455 PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 4 C F3 O3 S
3 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 20 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 8 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 1 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 11 ALERT type 4 Improvement, methodology, query or suggestion
Data collection: SMART (Siemens, 1996); cell refinement: SMART; data reduction: SAINT (Siemens, 1996); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Sheldrick, 1997); software used to prepare material for publication: SHELXTL.
[Ag(C4H5N3)2](CF3O3S)·0.5H2O | Z = 4 |
Mr = 456.17 | F(000) = 900 |
Triclinic, P1 | Dx = 2.005 Mg m−3 |
Hall symbol: -P 1 | Mo Kα radiation, λ = 0.71073 Å |
a = 10.194 (2) Å | Cell parameters from 6425 reflections |
b = 13.112 (3) Å | θ = 2.5–25.5° |
c = 13.173 (3) Å | µ = 1.53 mm−1 |
α = 113.67 (3)° | T = 293 K |
β = 105.12 (3)° | Prism, colorless |
γ = 96.20 (3)° | 0.42 × 0.34 × 0.15 mm |
V = 1511.1 (6) Å3 |
Siemens SMART CCD area-detector diffractometer | 5758 independent reflections |
Radiation source: fine-focus sealed tube | 4440 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.025 |
φ and ω scans | θmax = 26.0°, θmin = 1.8° |
Absorption correction: multi-scan (SADABS; Sheldrick, 1996) | h = −12→12 |
Tmin = 0.541, Tmax = 0.795 | k = −16→16 |
6831 measured reflections | l = −16→10 |
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.057 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.122 | H atoms treated by a mixture of independent and constrained refinement |
S = 1.04 | w = 1/[σ2(Fo2) + (0.0538P)2] where P = (Fo2 + 2Fc2)/3 |
5758 reflections | (Δ/σ)max = 0.001 |
425 parameters | Δρmax = 2.12 e Å−3 |
0 restraints | Δρmin = −0.62 e Å−3 |
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. |
x | y | z | Uiso*/Ueq | ||
Ag1 | 0.58419 (5) | 0.30062 (4) | 0.44174 (5) | 0.03512 (16) | |
Ag2 | 0.89936 (5) | 0.86983 (4) | 0.88621 (5) | 0.03593 (16) | |
S1 | 0.68113 (16) | 0.52030 (13) | 0.75549 (16) | 0.0318 (4) | |
S2 | 1.90310 (15) | 0.88411 (13) | 1.22778 (15) | 0.0288 (4) | |
F1 | 0.5074 (5) | 0.3515 (4) | 0.7417 (4) | 0.0843 (18) | |
F2 | 0.4665 (4) | 0.5148 (4) | 0.8267 (4) | 0.0658 (13) | |
F3 | 0.6337 (4) | 0.4683 (3) | 0.9169 (4) | 0.0542 (11) | |
F4 | 1.6677 (4) | 0.7317 (4) | 1.0922 (4) | 0.0663 (13) | |
F5 | 1.7711 (5) | 0.7157 (3) | 1.2475 (4) | 0.0580 (12) | |
F6 | 1.8495 (4) | 0.6618 (3) | 1.1039 (4) | 0.0539 (11) | |
O1 | 0.7835 (5) | 0.4532 (4) | 0.7497 (5) | 0.0556 (15) | |
O2 | 0.7344 (4) | 0.6380 (3) | 0.8421 (4) | 0.0385 (11) | |
O3 | 0.5884 (5) | 0.5025 (4) | 0.6424 (4) | 0.0461 (12) | |
O4 | 2.0316 (5) | 0.8749 (4) | 1.2961 (5) | 0.0496 (13) | |
O5 | 1.8306 (5) | 0.9565 (4) | 1.2951 (4) | 0.0421 (12) | |
O6 | 1.9110 (5) | 0.9008 (4) | 1.1279 (4) | 0.0423 (12) | |
N1 | 0.7545 (5) | 0.3715 (4) | 0.4045 (4) | 0.0292 (12) | |
N2 | 0.8902 (5) | 0.2487 (4) | 0.4332 (5) | 0.0377 (14) | |
H2B | 0.9663 | 0.2204 | 0.4299 | 0.080* | |
H2C | 0.8271 | 0.2209 | 0.4582 | 0.080* | |
N3 | 0.9690 (5) | 0.3703 (4) | 0.3648 (5) | 0.0317 (12) | |
N4 | 0.4083 (5) | 0.2149 (4) | 0.4598 (4) | 0.0254 (11) | |
N5 | 0.2510 (6) | 0.3071 (4) | 0.3863 (5) | 0.0383 (14) | |
H5A | 0.3201 | 0.3436 | 0.3733 | 0.080* | |
H5B | 0.1648 | 0.3196 | 0.3683 | 0.080* | |
N6 | 0.1675 (5) | 0.1821 (4) | 0.4494 (5) | 0.0318 (12) | |
N7 | 0.7229 (5) | 0.9380 (4) | 0.8415 (4) | 0.0262 (11) | |
N8 | 0.5750 (5) | 0.8209 (4) | 0.8810 (5) | 0.0395 (15) | |
H8B | 0.6447 | 0.7874 | 0.8978 | 0.080* | |
H8C | 0.4913 | 0.7982 | 0.8859 | 0.080* | |
N9 | 0.4875 (5) | 0.9505 (4) | 0.8252 (5) | 0.0320 (12) | |
N10 | 1.0750 (4) | 0.7996 (4) | 0.9240 (4) | 0.0240 (11) | |
N11 | 1.2174 (5) | 0.9027 (4) | 0.8681 (5) | 0.0298 (12) | |
H11B | 1.1514 | 0.9412 | 0.8574 | 0.080* | |
H11C | 1.2977 | 0.9183 | 0.8547 | 0.080* | |
N12 | 1.2983 (5) | 0.7665 (4) | 0.9175 (5) | 0.0290 (12) | |
C1 | 0.8706 (6) | 0.3314 (5) | 0.4010 (5) | 0.0276 (14) | |
C2 | 0.9535 (6) | 0.4552 (6) | 0.3366 (5) | 0.0338 (15) | |
H2A | 1.0243 | 0.4851 | 0.3132 | 0.080* | |
C3 | 0.8396 (6) | 0.5040 (5) | 0.3413 (6) | 0.0369 (16) | |
H3A | 0.8290 | 0.5653 | 0.3199 | 0.080* | |
C4 | 0.7418 (7) | 0.4593 (5) | 0.3772 (5) | 0.0357 (16) | |
H4A | 0.6629 | 0.4922 | 0.3835 | 0.080* | |
C5 | 0.2777 (6) | 0.2331 (5) | 0.4331 (5) | 0.0289 (14) | |
C6 | 0.1922 (7) | 0.1104 (5) | 0.4952 (5) | 0.0330 (15) | |
H6A | 0.1164 | 0.0746 | 0.5095 | 0.080* | |
C7 | 0.3205 (7) | 0.0833 (5) | 0.5240 (6) | 0.0338 (15) | |
H7A | 0.3337 | 0.0283 | 0.5542 | 0.080* | |
C8 | 0.4268 (6) | 0.1395 (5) | 0.5059 (5) | 0.0326 (15) | |
H8A | 0.5180 | 0.1252 | 0.5270 | 0.080* | |
C9 | 0.5957 (6) | 0.9043 (5) | 0.8486 (5) | 0.0281 (14) | |
C10 | 0.5047 (6) | 1.0310 (5) | 0.7902 (6) | 0.0328 (15) | |
H10A | 0.4280 | 1.0650 | 0.7735 | 0.080* | |
C11 | 0.6288 (6) | 1.0679 (5) | 0.7764 (5) | 0.0297 (14) | |
H11A | 0.6391 | 1.1247 | 0.7486 | 0.080* | |
C12 | 0.7360 (6) | 1.0188 (5) | 0.8043 (6) | 0.0342 (16) | |
H12A | 0.8240 | 1.0435 | 0.7974 | 0.080* | |
C13 | 1.1972 (6) | 0.8228 (5) | 0.9040 (5) | 0.0257 (13) | |
C14 | 1.0610 (6) | 0.7196 (5) | 0.9630 (5) | 0.0316 (15) | |
H14A | 0.9767 | 0.7027 | 0.9789 | 0.080* | |
C15 | 1.1596 (7) | 0.6620 (6) | 0.9801 (6) | 0.0390 (17) | |
H15A | 1.1474 | 0.6056 | 1.0081 | 0.080* | |
C16 | 1.2810 (6) | 0.6886 (5) | 0.9559 (6) | 0.0308 (15) | |
H16A | 1.3536 | 0.6494 | 0.9671 | 0.080* | |
C17 | 0.5662 (7) | 0.4597 (6) | 0.8129 (6) | 0.0384 (17) | |
C18 | 1.7926 (7) | 0.7417 (6) | 1.1645 (6) | 0.0381 (16) | |
O1W | 0.7656 (6) | 0.2195 (6) | 0.6053 (5) | 0.0457 (14) | |
H1WA | 0.794 (9) | 0.184 (7) | 0.630 (8) | 0.07 (4)* | |
H1WB | 0.772 (11) | 0.291 (9) | 0.656 (9) | 0.12 (4)* |
U11 | U22 | U33 | U12 | U13 | U23 | |
Ag1 | 0.0259 (3) | 0.0405 (3) | 0.0401 (3) | 0.0035 (2) | 0.0158 (2) | 0.0174 (3) |
Ag2 | 0.0219 (3) | 0.0480 (3) | 0.0434 (3) | 0.0159 (2) | 0.0144 (2) | 0.0218 (3) |
S1 | 0.0266 (8) | 0.0289 (9) | 0.0460 (11) | 0.0082 (7) | 0.0170 (8) | 0.0193 (8) |
S2 | 0.0260 (8) | 0.0310 (9) | 0.0386 (10) | 0.0099 (7) | 0.0136 (8) | 0.0219 (8) |
F1 | 0.102 (4) | 0.052 (3) | 0.069 (3) | −0.036 (3) | 0.048 (3) | 0.000 (2) |
F2 | 0.048 (3) | 0.116 (4) | 0.075 (3) | 0.045 (3) | 0.041 (3) | 0.063 (3) |
F3 | 0.052 (3) | 0.063 (3) | 0.059 (3) | 0.008 (2) | 0.009 (2) | 0.045 (2) |
F4 | 0.034 (2) | 0.066 (3) | 0.070 (3) | −0.003 (2) | −0.002 (2) | 0.019 (3) |
F5 | 0.083 (3) | 0.043 (2) | 0.063 (3) | 0.003 (2) | 0.043 (3) | 0.029 (2) |
F6 | 0.067 (3) | 0.036 (2) | 0.057 (3) | 0.013 (2) | 0.030 (3) | 0.013 (2) |
O1 | 0.047 (3) | 0.043 (3) | 0.102 (5) | 0.027 (2) | 0.043 (3) | 0.042 (3) |
O2 | 0.040 (3) | 0.025 (2) | 0.048 (3) | 0.004 (2) | 0.009 (2) | 0.019 (2) |
O3 | 0.046 (3) | 0.051 (3) | 0.042 (3) | 0.004 (2) | 0.018 (3) | 0.022 (3) |
O4 | 0.036 (3) | 0.044 (3) | 0.067 (4) | 0.011 (2) | 0.000 (3) | 0.033 (3) |
O5 | 0.052 (3) | 0.041 (3) | 0.048 (3) | 0.018 (2) | 0.032 (3) | 0.023 (2) |
O6 | 0.052 (3) | 0.047 (3) | 0.053 (3) | 0.023 (2) | 0.034 (3) | 0.034 (3) |
N1 | 0.029 (3) | 0.038 (3) | 0.029 (3) | 0.009 (2) | 0.015 (2) | 0.019 (3) |
N2 | 0.039 (3) | 0.041 (3) | 0.051 (4) | 0.015 (3) | 0.025 (3) | 0.031 (3) |
N3 | 0.026 (3) | 0.039 (3) | 0.033 (3) | 0.004 (2) | 0.015 (3) | 0.018 (3) |
N4 | 0.021 (2) | 0.026 (3) | 0.030 (3) | 0.004 (2) | 0.009 (2) | 0.013 (2) |
N5 | 0.038 (3) | 0.044 (3) | 0.049 (4) | 0.009 (3) | 0.020 (3) | 0.033 (3) |
N6 | 0.030 (3) | 0.035 (3) | 0.038 (3) | 0.005 (2) | 0.016 (3) | 0.021 (3) |
N7 | 0.021 (2) | 0.028 (3) | 0.036 (3) | 0.008 (2) | 0.015 (2) | 0.016 (2) |
N8 | 0.022 (3) | 0.038 (3) | 0.076 (4) | 0.014 (2) | 0.020 (3) | 0.038 (3) |
N9 | 0.022 (3) | 0.041 (3) | 0.041 (3) | 0.012 (2) | 0.015 (3) | 0.023 (3) |
N10 | 0.015 (2) | 0.029 (3) | 0.030 (3) | 0.008 (2) | 0.010 (2) | 0.013 (2) |
N11 | 0.022 (3) | 0.036 (3) | 0.048 (3) | 0.016 (2) | 0.017 (3) | 0.029 (3) |
N12 | 0.023 (3) | 0.033 (3) | 0.038 (3) | 0.011 (2) | 0.015 (3) | 0.018 (3) |
C1 | 0.021 (3) | 0.031 (4) | 0.022 (3) | 0.003 (3) | 0.004 (3) | 0.007 (3) |
C2 | 0.029 (3) | 0.046 (4) | 0.026 (4) | 0.005 (3) | 0.010 (3) | 0.017 (3) |
C3 | 0.030 (4) | 0.036 (4) | 0.043 (4) | 0.004 (3) | 0.008 (3) | 0.020 (3) |
C4 | 0.031 (3) | 0.040 (4) | 0.025 (4) | 0.007 (3) | 0.004 (3) | 0.008 (3) |
C5 | 0.034 (3) | 0.027 (3) | 0.024 (3) | 0.006 (3) | 0.012 (3) | 0.009 (3) |
C6 | 0.036 (4) | 0.031 (4) | 0.029 (4) | 0.001 (3) | 0.014 (3) | 0.010 (3) |
C7 | 0.041 (4) | 0.030 (4) | 0.033 (4) | 0.006 (3) | 0.015 (3) | 0.015 (3) |
C8 | 0.028 (3) | 0.039 (4) | 0.026 (3) | 0.011 (3) | 0.008 (3) | 0.010 (3) |
C9 | 0.023 (3) | 0.031 (3) | 0.029 (4) | 0.008 (3) | 0.010 (3) | 0.011 (3) |
C10 | 0.027 (3) | 0.037 (4) | 0.040 (4) | 0.012 (3) | 0.009 (3) | 0.023 (3) |
C11 | 0.028 (3) | 0.035 (4) | 0.036 (4) | 0.010 (3) | 0.013 (3) | 0.024 (3) |
C12 | 0.030 (3) | 0.038 (4) | 0.031 (4) | 0.004 (3) | 0.016 (3) | 0.010 (3) |
C13 | 0.020 (3) | 0.030 (3) | 0.020 (3) | 0.004 (3) | 0.002 (3) | 0.008 (3) |
C14 | 0.029 (3) | 0.032 (4) | 0.029 (4) | 0.001 (3) | 0.011 (3) | 0.011 (3) |
C15 | 0.040 (4) | 0.039 (4) | 0.050 (5) | 0.014 (3) | 0.021 (4) | 0.027 (4) |
C16 | 0.027 (3) | 0.036 (4) | 0.039 (4) | 0.016 (3) | 0.017 (3) | 0.021 (3) |
C17 | 0.033 (4) | 0.040 (4) | 0.046 (4) | 0.003 (3) | 0.017 (4) | 0.021 (4) |
C18 | 0.033 (4) | 0.041 (4) | 0.043 (4) | 0.008 (3) | 0.016 (3) | 0.019 (4) |
O1W | 0.047 (3) | 0.049 (4) | 0.054 (4) | 0.025 (3) | 0.016 (3) | 0.032 (3) |
Ag1—N4 | 2.131 (4) | N8—C9 | 1.340 (7) |
Ag1—N1 | 2.140 (4) | N8—H8B | 0.9000 |
Ag2—N10 | 2.136 (4) | N8—H8C | 0.9000 |
Ag2—N7 | 2.144 (5) | N9—C10 | 1.322 (7) |
S1—O1 | 1.434 (4) | N9—C9 | 1.340 (7) |
S1—O2 | 1.435 (4) | N10—C14 | 1.350 (7) |
S1—O3 | 1.451 (5) | N10—C13 | 1.367 (7) |
S1—C17 | 1.822 (6) | N11—C13 | 1.328 (7) |
S2—O4 | 1.431 (5) | N11—H11B | 0.9000 |
S2—O5 | 1.432 (4) | N11—H11C | 0.9000 |
S2—O6 | 1.438 (4) | N12—C16 | 1.324 (7) |
S2—C18 | 1.804 (7) | N12—C13 | 1.346 (7) |
F1—C17 | 1.306 (7) | C2—C3 | 1.388 (8) |
F2—C17 | 1.318 (7) | C2—H2A | 0.9600 |
F3—C17 | 1.316 (8) | C3—C4 | 1.380 (8) |
F4—C18 | 1.332 (7) | C3—H3A | 0.9600 |
F5—C18 | 1.329 (7) | C4—H4A | 0.9600 |
F6—C18 | 1.332 (7) | C6—C7 | 1.389 (8) |
N1—C4 | 1.347 (8) | C6—H6A | 0.9601 |
N1—C1 | 1.349 (7) | C7—C8 | 1.369 (8) |
N2—C1 | 1.330 (7) | C7—H7A | 0.9601 |
N2—H2B | 0.9000 | C8—H8A | 0.9600 |
N2—H2C | 0.9000 | C10—C11 | 1.388 (8) |
N3—C2 | 1.320 (8) | C10—H10A | 0.9600 |
N3—C1 | 1.352 (7) | C11—C12 | 1.371 (8) |
N4—C8 | 1.357 (7) | C11—H11A | 0.9599 |
N4—C5 | 1.359 (7) | C12—H12A | 0.9600 |
N5—C5 | 1.357 (7) | C14—C15 | 1.347 (8) |
N5—H5A | 0.8999 | C14—H14A | 0.9600 |
N5—H5B | 0.9000 | C15—C16 | 1.398 (8) |
N6—C6 | 1.319 (8) | C15—H15A | 0.9600 |
N6—C5 | 1.354 (7) | C16—H16A | 0.9602 |
N7—C12 | 1.341 (7) | O1W—H1WA | 0.71 (9) |
N7—C9 | 1.364 (7) | O1W—H1WB | 0.88 (10) |
N4—Ag1—N1 | 173.68 (18) | N1—C4—H4A | 119.1 |
N10—Ag2—N7 | 177.83 (18) | C3—C4—H4A | 119.0 |
O1—S1—O2 | 114.4 (3) | N6—C5—N5 | 115.5 (5) |
O1—S1—O3 | 114.9 (3) | N6—C5—N4 | 124.7 (5) |
O2—S1—O3 | 115.0 (3) | N5—C5—N4 | 119.7 (5) |
O1—S1—C17 | 103.0 (3) | N6—C6—C7 | 124.3 (6) |
O2—S1—C17 | 103.8 (3) | N6—C6—H6A | 117.7 |
O3—S1—C17 | 103.5 (3) | C7—C6—H6A | 118.0 |
O4—S2—O5 | 114.8 (3) | C8—C7—C6 | 115.9 (6) |
O4—S2—O6 | 114.3 (3) | C8—C7—H7A | 122.1 |
O5—S2—O6 | 114.6 (3) | C6—C7—H7A | 122.0 |
O4—S2—C18 | 102.7 (3) | N4—C8—C7 | 122.6 (6) |
O5—S2—C18 | 104.1 (3) | N4—C8—H8A | 118.8 |
O6—S2—C18 | 104.3 (3) | C7—C8—H8A | 118.6 |
C4—N1—C1 | 117.5 (5) | N8—C9—N9 | 116.9 (5) |
C4—N1—Ag1 | 117.4 (4) | N8—C9—N7 | 119.5 (5) |
C1—N1—Ag1 | 125.0 (4) | N9—C9—N7 | 123.6 (5) |
C1—N2—H2B | 120.0 | N9—C10—C11 | 122.6 (6) |
C1—N2—H2C | 120.0 | N9—C10—H10A | 118.6 |
H2B—N2—H2C | 120.0 | C11—C10—H10A | 118.8 |
C2—N3—C1 | 118.1 (5) | C12—C11—C10 | 116.4 (5) |
C8—N4—C5 | 116.4 (5) | C12—C11—H11A | 121.7 |
C8—N4—Ag1 | 118.7 (4) | C10—C11—H11A | 121.9 |
C5—N4—Ag1 | 124.9 (4) | N7—C12—C11 | 122.5 (5) |
C5—N5—H5A | 119.7 | N7—C12—H12A | 118.9 |
C5—N5—H5B | 120.3 | C11—C12—H12A | 118.6 |
H5A—N5—H5B | 120.0 | N11—C13—N12 | 118.1 (5) |
C6—N6—C5 | 116.1 (5) | N11—C13—N10 | 119.3 (5) |
C12—N7—C9 | 116.9 (5) | N12—C13—N10 | 122.6 (5) |
C12—N7—Ag2 | 119.2 (4) | C15—C14—N10 | 123.1 (6) |
C9—N7—Ag2 | 123.8 (4) | C15—C14—H14A | 118.4 |
C9—N8—H8B | 120.1 | N10—C14—H14A | 118.5 |
C9—N8—H8C | 119.9 | C14—C15—C16 | 116.9 (6) |
H8B—N8—H8C | 120.0 | C14—C15—H15A | 121.5 |
C10—N9—C9 | 117.9 (5) | C16—C15—H15A | 121.6 |
C14—N10—C13 | 116.9 (5) | N12—C16—C15 | 121.8 (6) |
C14—N10—Ag2 | 117.6 (4) | N12—C16—H16A | 118.9 |
C13—N10—Ag2 | 125.3 (4) | C15—C16—H16A | 119.3 |
C13—N11—H11B | 120.3 | F1—C17—F3 | 108.3 (6) |
C13—N11—H11C | 119.7 | F1—C17—F2 | 108.3 (6) |
H11B—N11—H11C | 120.0 | F3—C17—F2 | 106.2 (6) |
C16—N12—C13 | 118.7 (5) | F1—C17—S1 | 111.0 (5) |
N2—C1—N1 | 119.2 (5) | F3—C17—S1 | 112.1 (5) |
N2—C1—N3 | 117.5 (5) | F2—C17—S1 | 110.8 (5) |
N1—C1—N3 | 123.3 (5) | F5—C18—F6 | 106.6 (5) |
N3—C2—C3 | 122.4 (6) | F5—C18—F4 | 107.5 (5) |
N3—C2—H2A | 118.8 | F6—C18—F4 | 107.7 (6) |
C3—C2—H2A | 118.8 | F5—C18—S2 | 111.2 (5) |
C4—C3—C2 | 116.7 (6) | F6—C18—S2 | 112.0 (4) |
C4—C3—H3A | 121.7 | F4—C18—S2 | 111.6 (5) |
C2—C3—H3A | 121.7 | H1WA—O1W—H1WB | 117 (1) |
N1—C4—C3 | 121.9 (6) | ||
N4—Ag1—N1—C4 | 102.8 (17) | Ag2—N7—C9—N9 | 177.1 (4) |
N4—Ag1—N1—C1 | −73.9 (19) | C9—N9—C10—C11 | 0.5 (10) |
N1—Ag1—N4—C8 | 91.2 (18) | N9—C10—C11—C12 | −1.9 (10) |
N1—Ag1—N4—C5 | −91.7 (17) | C9—N7—C12—C11 | 1.2 (9) |
N10—Ag2—N7—C12 | −62 (5) | Ag2—N7—C12—C11 | −178.7 (5) |
N10—Ag2—N7—C9 | 118 (4) | C10—C11—C12—N7 | 1.0 (10) |
N7—Ag2—N10—C14 | −120 (4) | C16—N12—C13—N11 | 178.4 (5) |
N7—Ag2—N10—C13 | 55 (5) | C16—N12—C13—N10 | −2.6 (9) |
C4—N1—C1—N2 | 176.6 (6) | C14—N10—C13—N11 | −178.5 (5) |
Ag1—N1—C1—N2 | −6.7 (8) | Ag2—N10—C13—N11 | 6.5 (8) |
C4—N1—C1—N3 | −4.1 (9) | C14—N10—C13—N12 | 2.5 (8) |
Ag1—N1—C1—N3 | 172.5 (4) | Ag2—N10—C13—N12 | −172.5 (4) |
C2—N3—C1—N2 | −177.6 (6) | C13—N10—C14—C15 | −1.2 (9) |
C2—N3—C1—N1 | 3.2 (9) | Ag2—N10—C14—C15 | 174.1 (5) |
C1—N3—C2—C3 | −1.0 (9) | N10—C14—C15—C16 | 0.2 (10) |
N3—C2—C3—C4 | −0.1 (10) | C13—N12—C16—C15 | 1.4 (9) |
C1—N1—C4—C3 | 3.0 (9) | C14—C15—C16—N12 | −0.2 (10) |
Ag1—N1—C4—C3 | −173.9 (5) | O1—S1—C17—F1 | −61.4 (6) |
C2—C3—C4—N1 | −1.0 (10) | O2—S1—C17—F1 | 179.1 (5) |
C6—N6—C5—N5 | −179.8 (5) | O3—S1—C17—F1 | 58.7 (6) |
C6—N6—C5—N4 | 0.3 (9) | O1—S1—C17—F3 | 59.9 (5) |
C8—N4—C5—N6 | 0.1 (9) | O2—S1—C17—F3 | −59.7 (5) |
Ag1—N4—C5—N6 | −177.0 (4) | O3—S1—C17—F3 | 179.9 (5) |
C8—N4—C5—N5 | −179.8 (5) | O1—S1—C17—F2 | 178.3 (5) |
Ag1—N4—C5—N5 | 3.1 (8) | O2—S1—C17—F2 | 58.8 (6) |
C5—N6—C6—C7 | −1.6 (9) | O3—S1—C17—F2 | −61.6 (5) |
N6—C6—C7—C8 | 2.2 (10) | O4—S2—C18—F5 | 62.9 (5) |
C5—N4—C8—C7 | 0.6 (9) | O5—S2—C18—F5 | −57.1 (5) |
Ag1—N4—C8—C7 | 177.9 (5) | O6—S2—C18—F5 | −177.6 (4) |
C6—C7—C8—N4 | −1.7 (9) | O4—S2—C18—F6 | −56.3 (5) |
C10—N9—C9—N8 | −178.4 (6) | O5—S2—C18—F6 | −176.3 (5) |
C10—N9—C9—N7 | 1.9 (9) | O6—S2—C18—F6 | 63.3 (5) |
C12—N7—C9—N8 | 177.5 (6) | O4—S2—C18—F4 | −177.1 (5) |
Ag2—N7—C9—N8 | −2.5 (8) | O5—S2—C18—F4 | 62.9 (5) |
C12—N7—C9—N9 | −2.8 (9) | O6—S2—C18—F4 | −57.6 (5) |
D—H···A | D—H | H···A | D···A | D—H···A |
N2—H2B···N6i | 0.90 | 2.14 | 3.028 (7) | 170 |
N2—H2C···O1W | 0.90 | 2.19 | 2.999 (7) | 149 |
N5—H5A···O3ii | 0.90 | 2.24 | 3.042 (6) | 148 |
N5—H5B···N3iii | 0.90 | 2.17 | 3.052 (7) | 169 |
N8—H8B···O2 | 0.90 | 2.19 | 2.990 (6) | 148 |
N8—H8C···N12iii | 0.90 | 2.15 | 3.040 (6) | 172 |
N11—H11B···O6iv | 0.90 | 2.18 | 3.002 (6) | 151 |
N11—H11C···N9i | 0.90 | 2.10 | 3.003 (6) | 178 |
O1W—H1WA···O4v | 0.71 (9) | 2.17 (9) | 2.817 (7) | 151 (9) |
O1W—H1WB···O1 | 0.88 (10) | 1.96 (11) | 2.839 (8) | 173 (1) |
Symmetry codes: (i) x+1, y, z; (ii) −x+1, −y+1, −z+1; (iii) x−1, y, z; (iv) −x+3, −y+2, −z+2; (v) −x+3, −y+1, −z+2. |
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