Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536803028605/lh6148sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536803028605/lh6148Isup2.hkl |
CCDC reference: 222962
Key indicators
- Single-crystal X-ray study
- T = 293 K
- Mean (C-C) = 0.007 Å
- Disorder in solvent or counterion
- R factor = 0.030
- wR factor = 0.064
- Data-to-parameter ratio = 11.9
checkCIF/PLATON results
No syntax errors found
Alert level C PLAT128_ALERT_4_C Non-standard setting of Space group Pc .... Pn PLAT243_ALERT_4_C High Solvent U(eq) as Compared to Neighbors .... F1 PLAT243_ALERT_4_C High Solvent U(eq) as Compared to Neighbors .... F2' PLAT243_ALERT_4_C High Solvent U(eq) as Compared to Neighbors .... F3 PLAT243_ALERT_4_C High Solvent U(eq) as Compared to Neighbors .... F3' PLAT244_ALERT_4_C Low Solvent U(eq) as Compared to Neighbors .... F1' PLAT244_ALERT_4_C Low Solvent U(eq) as Compared to Neighbors .... B1 PLAT250_ALERT_2_C Large U3/U1 ratio for average U(i,j) tensor .... 2.26 PLAT302_ALERT_4_C Anion/Solvent Disorder ......................... 38.00 Perc. PLAT850_ALERT_2_C Check Flack Parameter Value of 0.0 with su gt 0 !
Alert level G REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is correct. If it is not, please give the correct count in the _publ_section_exptl_refinement section of the submitted CIF. From the CIF: _diffrn_reflns_theta_max 25.03 From the CIF: _reflns_number_total 5074 Count of symmetry unique reflns 3085 Completeness (_total/calc) 164.47% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 1989 Fraction of Friedel pairs measured 0.645 Are heavy atom types Z>Si present yes
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 10 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 0 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 0 ALERT type 3 Indicator that the structure quality may be low 9 ALERT type 4 Improvement, methodology, query or suggestion
Data collection: SMART (Bruker, 1998); cell refinement: SMART; data reduction: SAINT (Bruker, 1998); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: XP in SHELXTL (Bruker, 1998); software used to prepare material for publication: SHELXL97.
[Ag(C17H20S2)2]BF4 | F(000) = 792 |
Mr = 771.62 | Dx = 1.467 Mg m−3 |
Monoclinic, Pn | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: P_-2yac | Cell parameters from 981 reflections |
a = 9.209 (3) Å | θ = 3.1–19.7° |
b = 10.182 (3) Å | µ = 0.86 mm−1 |
c = 19.158 (5) Å | T = 293 K |
β = 103.507 (5)° | Prism, colorless |
V = 1746.7 (9) Å3 | 0.30 × 0.20 × 0.20 mm |
Z = 2 |
Bruker SMART 1000 diffractometer | 4519 reflections with I > 2σ(I) |
ω scans | Rint = 0.025 |
Absorption correction: multi-scan SADABS (Sheldrick, 1997) | θmax = 25.0°, θmin = 2.0° |
Tmin = 0.782, Tmax = 0.847 | h = −10→10 |
7056 measured reflections | k = −8→12 |
5074 independent reflections | l = −22→22 |
Refinement on F2 | w = 1/[σ2(Fo2) + (0.030P)2] where P = (Fo2 + 2Fc2)/3 |
R[F2 > 2σ(F2)] = 0.030 | (Δ/σ)max < 0.001 |
wR(F2) = 0.064 | Δρmax = 0.43 e Å−3 |
S = 1.07 | Δρmin = −0.30 e Å−3 |
5074 reflections | Absolute structure: Flack (1983); 1989 Friedel pairs |
425 parameters | Absolute structure parameter: 0.00 (2) |
H-atom parameters constrained |
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. Full-MATRIX |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Ag1 | 0.793322 (19) | −0.19422 (3) | 0.752687 (14) | 0.05103 (10) | |
S1 | 0.72698 (13) | 0.55992 (11) | 0.76004 (6) | 0.0536 (3) | |
S2 | 1.06107 (12) | −0.16724 (10) | 0.83734 (6) | 0.0480 (3) | |
S3 | −0.16656 (11) | −0.19570 (10) | 0.61871 (5) | 0.0417 (2) | |
S4 | 0.59617 (11) | −0.00789 (10) | 0.74055 (6) | 0.0469 (2) | |
C1 | 0.6350 (6) | 0.5590 (4) | 0.8882 (3) | 0.0614 (12) | |
H1A | 0.7315 | 0.5837 | 0.9112 | 0.074* | |
C2 | 0.5241 (8) | 0.5448 (5) | 0.9271 (3) | 0.0832 (17) | |
H2A | 0.5467 | 0.5582 | 0.9765 | 0.100* | |
C3 | 0.3822 (8) | 0.5109 (6) | 0.8912 (5) | 0.100 (2) | |
H3A | 0.3075 | 0.5048 | 0.9165 | 0.120* | |
C4 | 0.3479 (7) | 0.4858 (6) | 0.8188 (4) | 0.093 (2) | |
H4A | 0.2519 | 0.4599 | 0.7955 | 0.112* | |
C5 | 0.4550 (5) | 0.4990 (5) | 0.7819 (3) | 0.0677 (14) | |
H5A | 0.4314 | 0.4830 | 0.7328 | 0.081* | |
C6 | 0.5983 (4) | 0.5355 (4) | 0.8151 (2) | 0.0467 (10) | |
C7 | 0.8922 (5) | 0.4695 (4) | 0.8055 (2) | 0.0519 (11) | |
H7A | 0.9739 | 0.4901 | 0.7833 | 0.062* | |
H7B | 0.9210 | 0.4976 | 0.8553 | 0.062* | |
C8 | 0.8673 (5) | 0.3233 (4) | 0.8030 (2) | 0.0531 (11) | |
H8A | 0.8234 | 0.2980 | 0.7538 | 0.064* | |
H8B | 0.7960 | 0.3020 | 0.8314 | 0.064* | |
C9 | 1.0075 (5) | 0.2429 (4) | 0.8303 (2) | 0.0491 (10) | |
H9A | 1.0500 | 0.2639 | 0.8802 | 0.059* | |
H9B | 1.0808 | 0.2644 | 0.8030 | 0.059* | |
C10 | 0.9712 (4) | 0.0954 (4) | 0.8229 (2) | 0.0494 (10) | |
H10A | 0.9094 | 0.0728 | 0.8557 | 0.059* | |
H10B | 0.9133 | 0.0785 | 0.7745 | 0.059* | |
C11 | 1.1056 (5) | 0.0082 (4) | 0.8376 (2) | 0.0530 (11) | |
H11A | 1.1686 | 0.0311 | 0.8841 | 0.064* | |
H11B | 1.1622 | 0.0246 | 0.8017 | 0.064* | |
C12 | 1.0529 (4) | −0.1937 (4) | 0.9287 (2) | 0.0437 (9) | |
C13 | 1.1833 (6) | −0.2255 (5) | 0.9790 (3) | 0.0628 (14) | |
H13A | 1.2734 | −0.2328 | 0.9652 | 0.075* | |
C14 | 1.1775 (7) | −0.2462 (6) | 1.0496 (3) | 0.0779 (16) | |
H14A | 1.2645 | −0.2682 | 1.0833 | 0.094* | |
C15 | 1.0473 (7) | −0.2349 (5) | 1.0708 (3) | 0.0723 (15) | |
H15A | 1.0455 | −0.2485 | 1.1186 | 0.087* | |
C16 | 0.9193 (6) | −0.2036 (5) | 1.0218 (3) | 0.0661 (13) | |
H16A | 0.8299 | −0.1960 | 1.0361 | 0.079* | |
C17 | 0.9219 (6) | −0.1833 (4) | 0.9507 (3) | 0.0539 (12) | |
H17A | 0.8339 | −0.1624 | 0.9175 | 0.065* | |
C18 | 0.5528 (4) | −0.0916 (4) | 0.8711 (2) | 0.0500 (10) | |
H18A | 0.5760 | −0.1751 | 0.8573 | 0.060* | |
C19 | 0.5212 (5) | −0.0738 (6) | 0.9375 (2) | 0.0621 (13) | |
H19A | 0.5244 | −0.1448 | 0.9684 | 0.074* | |
C20 | 0.4850 (5) | 0.0494 (7) | 0.9578 (3) | 0.0726 (15) | |
H20A | 0.4644 | 0.0620 | 1.0026 | 0.087* | |
C21 | 0.4792 (6) | 0.1545 (6) | 0.9112 (3) | 0.0699 (16) | |
H21A | 0.4521 | 0.2373 | 0.9243 | 0.084* | |
C22 | 0.5138 (5) | 0.1369 (5) | 0.8452 (3) | 0.0561 (12) | |
H22A | 0.5125 | 0.2079 | 0.8145 | 0.067* | |
C23 | 0.5503 (4) | 0.0126 (4) | 0.8253 (2) | 0.0409 (9) | |
C24 | 0.4116 (5) | −0.0405 (4) | 0.6833 (2) | 0.0502 (11) | |
H24A | 0.3442 | 0.0280 | 0.6914 | 0.060* | |
H24B | 0.4182 | −0.0343 | 0.6336 | 0.060* | |
C25 | 0.3436 (4) | −0.1716 (4) | 0.6940 (2) | 0.0504 (11) | |
H25A | 0.3415 | −0.1818 | 0.7440 | 0.061* | |
H25B | 0.4047 | −0.2415 | 0.6816 | 0.061* | |
C26 | 0.1852 (5) | −0.1826 (4) | 0.6474 (2) | 0.0492 (11) | |
H26A | 0.1258 | −0.1105 | 0.6587 | 0.059* | |
H26B | 0.1885 | −0.1744 | 0.5973 | 0.059* | |
C27 | 0.1106 (5) | −0.3111 (4) | 0.6579 (2) | 0.0538 (11) | |
H27A | 0.1013 | −0.3157 | 0.7073 | 0.065* | |
H27B | 0.1750 | −0.3827 | 0.6506 | 0.065* | |
C28 | −0.0437 (5) | −0.3321 (4) | 0.6085 (2) | 0.0523 (11) | |
H28A | −0.0856 | −0.4142 | 0.6205 | 0.063* | |
H28B | −0.0352 | −0.3373 | 0.5591 | 0.063* | |
C29 | −0.3461 (4) | −0.2469 (4) | 0.5687 (2) | 0.0412 (9) | |
C30 | −0.4429 (5) | −0.1488 (4) | 0.5352 (2) | 0.0490 (10) | |
H30A | −0.4098 | −0.0624 | 0.5356 | 0.059* | |
C31 | −0.5878 (5) | −0.1798 (5) | 0.5014 (3) | 0.0565 (13) | |
H31A | −0.6525 | −0.1136 | 0.4798 | 0.068* | |
C32 | −0.6374 (5) | −0.3053 (5) | 0.4992 (3) | 0.0628 (13) | |
H32A | −0.7354 | −0.3253 | 0.4762 | 0.075* | |
C33 | −0.5420 (6) | −0.4020 (5) | 0.5311 (3) | 0.0717 (15) | |
H33A | −0.5758 | −0.4883 | 0.5291 | 0.086* | |
C34 | −0.3973 (5) | −0.3747 (5) | 0.5659 (2) | 0.0590 (12) | |
H34A | −0.3341 | −0.4418 | 0.5876 | 0.071* | |
B1 | 0.1221 (7) | 0.2876 (6) | 0.6411 (3) | 0.0793 (19) | |
F1 | 0.114 (4) | 0.1772 (14) | 0.6782 (13) | 0.257 (14) | 0.50 |
F2 | 0.0534 (17) | 0.269 (2) | 0.5743 (5) | 0.169 (8) | 0.50 |
F3 | 0.253 (2) | 0.340 (3) | 0.6409 (14) | 0.230 (14) | 0.50 |
F4 | 0.0318 (5) | 0.3659 (4) | 0.6683 (2) | 0.1125 (12) | |
F1' | 0.2416 (14) | 0.2607 (12) | 0.6910 (7) | 0.122 (4) | 0.50 |
F2' | 0.0765 (17) | 0.1738 (14) | 0.6127 (16) | 0.191 (8) | 0.50 |
F3' | 0.166 (4) | 0.355 (2) | 0.5902 (15) | 0.262 (14) | 0.50 |
U11 | U22 | U33 | U12 | U13 | U23 | |
Ag1 | 0.0556 (2) | 0.04937 (17) | 0.04836 (16) | −0.0004 (2) | 0.01272 (13) | 0.00044 (19) |
S1 | 0.0547 (7) | 0.0449 (6) | 0.0604 (7) | −0.0041 (5) | 0.0116 (5) | 0.0113 (5) |
S2 | 0.0436 (6) | 0.0453 (6) | 0.0546 (6) | 0.0040 (5) | 0.0102 (5) | −0.0025 (5) |
S3 | 0.0407 (6) | 0.0429 (6) | 0.0412 (5) | −0.0024 (5) | 0.0091 (4) | 0.0001 (5) |
S4 | 0.0365 (6) | 0.0509 (6) | 0.0541 (6) | 0.0019 (5) | 0.0124 (5) | 0.0046 (5) |
C1 | 0.068 (3) | 0.041 (3) | 0.074 (3) | 0.000 (2) | 0.015 (3) | 0.007 (2) |
C2 | 0.126 (6) | 0.056 (3) | 0.081 (4) | 0.006 (3) | 0.051 (4) | 0.006 (3) |
C3 | 0.083 (5) | 0.067 (4) | 0.172 (8) | 0.018 (4) | 0.074 (5) | 0.026 (5) |
C4 | 0.051 (4) | 0.082 (4) | 0.148 (6) | 0.002 (3) | 0.028 (4) | 0.025 (4) |
C5 | 0.046 (3) | 0.060 (3) | 0.089 (4) | −0.007 (2) | 0.001 (3) | 0.020 (3) |
C6 | 0.044 (2) | 0.033 (2) | 0.061 (3) | 0.0012 (18) | 0.008 (2) | 0.0098 (19) |
C7 | 0.048 (3) | 0.038 (2) | 0.070 (3) | −0.0043 (18) | 0.016 (2) | 0.003 (2) |
C8 | 0.050 (3) | 0.046 (3) | 0.063 (3) | −0.006 (2) | 0.013 (2) | 0.004 (2) |
C9 | 0.047 (2) | 0.042 (2) | 0.060 (3) | −0.008 (2) | 0.016 (2) | 0.007 (2) |
C10 | 0.045 (2) | 0.043 (2) | 0.061 (3) | −0.0049 (19) | 0.014 (2) | 0.000 (2) |
C11 | 0.045 (3) | 0.050 (3) | 0.065 (3) | −0.008 (2) | 0.014 (2) | 0.006 (2) |
C12 | 0.039 (2) | 0.038 (2) | 0.052 (2) | −0.0009 (17) | 0.0042 (19) | −0.0017 (19) |
C13 | 0.048 (3) | 0.064 (3) | 0.072 (4) | 0.006 (2) | 0.003 (3) | 0.006 (3) |
C14 | 0.078 (4) | 0.082 (4) | 0.062 (3) | 0.005 (3) | −0.007 (3) | 0.017 (3) |
C15 | 0.100 (4) | 0.058 (3) | 0.051 (3) | −0.010 (3) | 0.003 (3) | 0.003 (2) |
C16 | 0.074 (3) | 0.062 (3) | 0.068 (3) | −0.009 (3) | 0.028 (3) | −0.005 (3) |
C17 | 0.045 (3) | 0.054 (3) | 0.061 (3) | −0.009 (2) | 0.008 (2) | −0.002 (2) |
C18 | 0.042 (2) | 0.050 (3) | 0.055 (3) | 0.003 (2) | 0.006 (2) | −0.001 (2) |
C19 | 0.047 (3) | 0.090 (4) | 0.047 (2) | −0.002 (3) | 0.007 (2) | 0.009 (3) |
C20 | 0.047 (3) | 0.114 (5) | 0.056 (3) | −0.009 (3) | 0.011 (2) | −0.030 (3) |
C21 | 0.059 (3) | 0.072 (4) | 0.079 (4) | −0.010 (3) | 0.017 (3) | −0.039 (3) |
C22 | 0.047 (3) | 0.042 (2) | 0.079 (3) | 0.000 (2) | 0.015 (2) | −0.004 (2) |
C23 | 0.029 (2) | 0.043 (2) | 0.048 (2) | 0.0003 (17) | 0.0047 (17) | 0.0004 (19) |
C24 | 0.043 (3) | 0.059 (3) | 0.047 (2) | 0.005 (2) | 0.007 (2) | −0.001 (2) |
C25 | 0.042 (3) | 0.055 (3) | 0.052 (2) | 0.0075 (19) | 0.006 (2) | 0.004 (2) |
C26 | 0.038 (2) | 0.057 (3) | 0.053 (2) | 0.0044 (19) | 0.011 (2) | 0.000 (2) |
C27 | 0.044 (2) | 0.058 (3) | 0.057 (2) | 0.007 (2) | 0.006 (2) | −0.006 (2) |
C28 | 0.046 (3) | 0.053 (3) | 0.058 (3) | 0.003 (2) | 0.011 (2) | −0.014 (2) |
C29 | 0.043 (2) | 0.049 (2) | 0.030 (2) | −0.003 (2) | 0.0061 (18) | −0.0008 (19) |
C30 | 0.055 (3) | 0.046 (2) | 0.046 (2) | 0.004 (2) | 0.011 (2) | 0.000 (2) |
C31 | 0.051 (3) | 0.060 (3) | 0.055 (3) | 0.010 (2) | 0.005 (2) | 0.005 (2) |
C32 | 0.048 (3) | 0.076 (4) | 0.057 (3) | −0.006 (3) | −0.005 (2) | −0.008 (3) |
C33 | 0.070 (3) | 0.052 (3) | 0.081 (3) | −0.016 (3) | −0.007 (3) | −0.005 (3) |
C34 | 0.055 (3) | 0.050 (3) | 0.063 (3) | −0.005 (2) | −0.006 (2) | 0.005 (2) |
B1 | 0.097 (5) | 0.082 (5) | 0.058 (4) | 0.019 (4) | 0.017 (4) | −0.007 (4) |
F1 | 0.51 (4) | 0.118 (11) | 0.215 (15) | 0.165 (18) | 0.24 (2) | 0.071 (11) |
F2 | 0.172 (13) | 0.28 (2) | 0.056 (5) | −0.081 (15) | 0.030 (6) | −0.058 (8) |
F3 | 0.118 (11) | 0.34 (3) | 0.27 (2) | −0.130 (16) | 0.116 (13) | −0.21 (2) |
F4 | 0.147 (3) | 0.091 (3) | 0.117 (3) | 0.043 (2) | 0.067 (2) | 0.009 (2) |
F1' | 0.092 (7) | 0.099 (8) | 0.146 (9) | 0.029 (6) | −0.028 (7) | −0.014 (6) |
F2' | 0.149 (10) | 0.142 (12) | 0.27 (2) | 0.004 (10) | 0.015 (15) | −0.137 (14) |
F3' | 0.40 (4) | 0.24 (2) | 0.23 (2) | 0.17 (2) | 0.24 (2) | 0.118 (18) |
Ag1—S1i | 2.5884 (13) | C18—C23 | 1.373 (6) |
Ag1—S4 | 2.5985 (12) | C18—C19 | 1.382 (6) |
Ag1—S2 | 2.6300 (13) | C18—H18A | 0.9300 |
Ag1—S3ii | 2.6772 (12) | C19—C20 | 1.377 (7) |
S1—C6 | 1.778 (4) | C19—H19A | 0.9300 |
S1—C7 | 1.818 (4) | C20—C21 | 1.388 (8) |
S1—Ag1iii | 2.5884 (13) | C20—H20A | 0.9300 |
S2—C12 | 1.790 (5) | C21—C22 | 1.386 (7) |
S2—C11 | 1.832 (4) | C21—H21A | 0.9300 |
S3—C29 | 1.784 (4) | C22—C23 | 1.386 (6) |
S3—C28 | 1.831 (4) | C22—H22A | 0.9300 |
S3—Ag1iv | 2.6772 (12) | C24—C25 | 1.509 (6) |
S4—C23 | 1.783 (4) | C24—H24A | 0.9700 |
S4—C24 | 1.825 (4) | C24—H24B | 0.9700 |
C1—C6 | 1.383 (6) | C25—C26 | 1.526 (6) |
C1—C2 | 1.405 (7) | C25—H25A | 0.9700 |
C1—H1A | 0.9300 | C25—H25B | 0.9700 |
C2—C3 | 1.372 (9) | C26—C27 | 1.514 (6) |
C2—H2A | 0.9300 | C26—H26A | 0.9700 |
C3—C4 | 1.373 (9) | C26—H26B | 0.9700 |
C3—H3A | 0.9300 | C27—C28 | 1.527 (6) |
C4—C5 | 1.348 (8) | C27—H27A | 0.9700 |
C4—H4A | 0.9300 | C27—H27B | 0.9700 |
C5—C6 | 1.375 (6) | C28—H28A | 0.9700 |
C5—H5A | 0.9300 | C28—H28B | 0.9700 |
C7—C8 | 1.506 (5) | C29—C34 | 1.380 (6) |
C7—H7A | 0.9700 | C29—C30 | 1.392 (6) |
C7—H7B | 0.9700 | C30—C31 | 1.377 (6) |
C8—C9 | 1.515 (6) | C30—H30A | 0.9300 |
C8—H8A | 0.9700 | C31—C32 | 1.355 (6) |
C8—H8B | 0.9700 | C31—H31A | 0.9300 |
C9—C10 | 1.537 (6) | C32—C33 | 1.365 (7) |
C9—H9A | 0.9700 | C32—H32A | 0.9300 |
C9—H9B | 0.9700 | C33—C34 | 1.373 (6) |
C10—C11 | 1.496 (6) | C33—H33A | 0.9300 |
C10—H10A | 0.9700 | C34—H34A | 0.9300 |
C10—H10B | 0.9700 | B1—F2 | 1.302 (8) |
C11—H11A | 0.9700 | B1—F2' | 1.307 (8) |
C11—H11B | 0.9700 | B1—F1' | 1.307 (8) |
C12—C17 | 1.372 (7) | B1—F3 | 1.320 (8) |
C12—C13 | 1.391 (6) | B1—F3' | 1.332 (9) |
C13—C14 | 1.383 (7) | B1—F1 | 1.341 (9) |
C13—H13A | 0.9300 | B1—F4 | 1.342 (6) |
C14—C15 | 1.357 (8) | F1—F2' | 1.22 (2) |
C14—H14A | 0.9300 | F1—F1' | 1.42 (3) |
C15—C16 | 1.363 (7) | F2—F2' | 1.20 (2) |
C15—H15A | 0.9300 | F2—F3' | 1.34 (3) |
C16—C17 | 1.383 (7) | F3—F3' | 1.12 (2) |
C16—H16A | 0.9300 | F3—F1' | 1.28 (2) |
C17—H17A | 0.9300 | ||
S1i—Ag1—S4 | 122.83 (4) | C20—C21—H21A | 119.8 |
S1i—Ag1—S2 | 105.46 (3) | C21—C22—C23 | 119.4 (5) |
S4—Ag1—S2 | 120.91 (4) | C21—C22—H22A | 120.3 |
S1i—Ag1—S3ii | 97.69 (4) | C23—C22—H22A | 120.3 |
S4—Ag1—S3ii | 99.69 (3) | C18—C23—C22 | 119.9 (4) |
S2—Ag1—S3ii | 105.81 (4) | C18—C23—S4 | 121.3 (3) |
C6—S1—C7 | 104.14 (19) | C22—C23—S4 | 118.8 (3) |
C6—S1—Ag1iii | 111.46 (14) | C25—C24—S4 | 115.9 (3) |
C7—S1—Ag1iii | 109.52 (13) | C25—C24—H24A | 108.3 |
C12—S2—C11 | 101.8 (2) | S4—C24—H24A | 108.3 |
C12—S2—Ag1 | 109.88 (14) | C25—C24—H24B | 108.3 |
C11—S2—Ag1 | 106.29 (14) | S4—C24—H24B | 108.3 |
C29—S3—C28 | 103.9 (2) | H24A—C24—H24B | 107.4 |
C29—S3—Ag1iv | 101.43 (13) | C24—C25—C26 | 110.8 (3) |
C28—S3—Ag1iv | 109.50 (15) | C24—C25—H25A | 109.5 |
C23—S4—C24 | 100.56 (19) | C26—C25—H25A | 109.5 |
C23—S4—Ag1 | 108.24 (13) | C24—C25—H25B | 109.5 |
C24—S4—Ag1 | 117.01 (15) | C26—C25—H25B | 109.5 |
C6—C1—C2 | 119.0 (5) | H25A—C25—H25B | 108.1 |
C6—C1—H1A | 120.5 | C27—C26—C25 | 112.8 (3) |
C2—C1—H1A | 120.5 | C27—C26—H26A | 109.0 |
C3—C2—C1 | 119.0 (6) | C25—C26—H26A | 109.0 |
C3—C2—H2A | 120.5 | C27—C26—H26B | 109.0 |
C1—C2—H2A | 120.5 | C25—C26—H26B | 109.0 |
C2—C3—C4 | 121.4 (6) | H26A—C26—H26B | 107.8 |
C2—C3—H3A | 119.3 | C26—C27—C28 | 115.1 (4) |
C4—C3—H3A | 119.3 | C26—C27—H27A | 108.5 |
C5—C4—C3 | 119.2 (6) | C28—C27—H27A | 108.5 |
C5—C4—H4A | 120.4 | C26—C27—H27B | 108.5 |
C3—C4—H4A | 120.4 | C28—C27—H27B | 108.5 |
C4—C5—C6 | 121.7 (5) | H27A—C27—H27B | 107.5 |
C4—C5—H5A | 119.1 | C27—C28—S3 | 109.6 (3) |
C6—C5—H5A | 119.1 | C27—C28—H28A | 109.7 |
C5—C6—C1 | 119.7 (4) | S3—C28—H28A | 109.7 |
C5—C6—S1 | 117.7 (4) | C27—C28—H28B | 109.7 |
C1—C6—S1 | 122.5 (3) | S3—C28—H28B | 109.7 |
C8—C7—S1 | 112.4 (3) | H28A—C28—H28B | 108.2 |
C8—C7—H7A | 109.1 | C34—C29—C30 | 118.9 (4) |
S1—C7—H7A | 109.1 | C34—C29—S3 | 124.1 (3) |
C8—C7—H7B | 109.1 | C30—C29—S3 | 116.8 (4) |
S1—C7—H7B | 109.1 | C31—C30—C29 | 119.9 (4) |
H7A—C7—H7B | 107.9 | C31—C30—H30A | 120.1 |
C7—C8—C9 | 114.3 (4) | C29—C30—H30A | 120.1 |
C7—C8—H8A | 108.7 | C32—C31—C30 | 120.9 (4) |
C9—C8—H8A | 108.7 | C32—C31—H31A | 119.5 |
C7—C8—H8B | 108.7 | C30—C31—H31A | 119.5 |
C9—C8—H8B | 108.7 | C31—C32—C33 | 119.3 (5) |
H8A—C8—H8B | 107.6 | C31—C32—H32A | 120.4 |
C8—C9—C10 | 110.3 (3) | C33—C32—H32A | 120.4 |
C8—C9—H9A | 109.6 | C32—C33—C34 | 121.4 (5) |
C10—C9—H9A | 109.6 | C32—C33—H33A | 119.3 |
C8—C9—H9B | 109.6 | C34—C33—H33A | 119.3 |
C10—C9—H9B | 109.6 | C33—C34—C29 | 119.6 (4) |
H9A—C9—H9B | 108.1 | C33—C34—H34A | 120.2 |
C11—C10—C9 | 114.2 (3) | C29—C34—H34A | 120.2 |
C11—C10—H10A | 108.7 | F2—B1—F2' | 55.0 (10) |
C9—C10—H10A | 108.7 | F2—B1—F1' | 145.2 (13) |
C11—C10—H10B | 108.7 | F2'—B1—F1' | 104.7 (11) |
C9—C10—H10B | 108.7 | F2—B1—F3 | 106.9 (13) |
H10A—C10—H10B | 107.6 | F2'—B1—F3 | 124.0 (15) |
C10—C11—S2 | 113.8 (3) | F1'—B1—F3 | 58.1 (12) |
C10—C11—H11A | 108.8 | F2—B1—F3' | 61.0 (14) |
S2—C11—H11A | 108.8 | F2'—B1—F3' | 106.0 (14) |
C10—C11—H11B | 108.8 | F1'—B1—F3' | 107.3 (14) |
S2—C11—H11B | 108.8 | F3—B1—F3' | 50.0 (12) |
H11A—C11—H11B | 107.7 | F2—B1—F1 | 109.0 (13) |
C17—C12—C13 | 119.0 (4) | F2'—B1—F1 | 55.0 (11) |
C17—C12—S2 | 122.0 (3) | F1'—B1—F1 | 65.1 (13) |
C13—C12—S2 | 119.0 (4) | F3—B1—F1 | 120.2 (17) |
C14—C13—C12 | 119.2 (5) | F3'—B1—F1 | 152.4 (10) |
C14—C13—H13A | 120.4 | F2—B1—F4 | 105.4 (10) |
C12—C13—H13A | 120.4 | F2'—B1—F4 | 121.4 (10) |
C15—C14—C13 | 121.2 (5) | F1'—B1—F4 | 109.4 (7) |
C15—C14—H14A | 119.4 | F3—B1—F4 | 114.3 (10) |
C13—C14—H14A | 119.4 | F3'—B1—F4 | 107.3 (8) |
C14—C15—C16 | 119.7 (5) | F1—B1—F4 | 100.2 (7) |
C14—C15—H15A | 120.1 | F2'—F1—B1 | 61.1 (7) |
C16—C15—H15A | 120.1 | F2'—F1—F1' | 102.6 (14) |
C15—C16—C17 | 120.2 (5) | B1—F1—F1' | 56.3 (8) |
C15—C16—H16A | 119.9 | F2'—F2—B1 | 62.7 (7) |
C17—C16—H16A | 119.9 | F2'—F2—F3' | 111.9 (18) |
C12—C17—C16 | 120.6 (5) | B1—F2—F3' | 60.6 (8) |
C12—C17—H17A | 119.7 | F3'—F3—F1' | 124.9 (15) |
C16—C17—H17A | 119.7 | F3'—F3—B1 | 65.5 (9) |
C23—C18—C19 | 120.8 (4) | F1'—F3—B1 | 60.4 (8) |
C23—C18—H18A | 119.6 | F3—F1'—B1 | 61.5 (7) |
C19—C18—H18A | 119.6 | F3—F1'—F1 | 117.2 (11) |
C20—C19—C18 | 119.7 (5) | B1—F1'—F1 | 58.6 (8) |
C20—C19—H19A | 120.1 | F2—F2'—F1 | 124.8 (10) |
C18—C19—H19A | 120.1 | F2—F2'—B1 | 62.3 (7) |
C19—C20—C21 | 119.8 (5) | F1—F2'—B1 | 63.9 (7) |
C19—C20—H20A | 120.1 | F3—F3'—B1 | 64.5 (8) |
C21—C20—H20A | 120.1 | F3—F3'—F2 | 117.7 (16) |
C22—C21—C20 | 120.3 (5) | B1—F3'—F2 | 58.4 (9) |
C22—C21—H21A | 119.8 | ||
S1i—Ag1—S2—C12 | −67.04 (15) | F1'—B1—F1—F2' | −131.8 (14) |
S4—Ag1—S2—C12 | 78.17 (15) | F3—B1—F1—F2' | −112.6 (18) |
S3ii—Ag1—S2—C12 | −169.90 (14) | F3'—B1—F1—F2' | −52 (4) |
S1i—Ag1—S2—C11 | −176.41 (16) | F4—B1—F1—F2' | 121.4 (13) |
S4—Ag1—S2—C11 | −31.21 (16) | F2—B1—F1—F1' | 142.9 (14) |
S3ii—Ag1—S2—C11 | 80.72 (16) | F2'—B1—F1—F1' | 131.8 (14) |
S1i—Ag1—S4—C23 | 74.36 (14) | F3—B1—F1—F1' | 19.2 (13) |
S2—Ag1—S4—C23 | −64.76 (14) | F3'—B1—F1—F1' | 80 (4) |
S3ii—Ag1—S4—C23 | −179.87 (13) | F4—B1—F1—F1' | −106.8 (8) |
S1i—Ag1—S4—C24 | −38.26 (16) | F1'—B1—F2—F2' | 62 (2) |
S2—Ag1—S4—C24 | −177.38 (16) | F3—B1—F2—F2' | 120 (2) |
S3ii—Ag1—S4—C24 | 67.52 (16) | F3'—B1—F2—F2' | 141 (2) |
C6—C1—C2—C3 | −1.4 (7) | F1—B1—F2—F2' | −11 (2) |
C1—C2—C3—C4 | 2.5 (9) | F4—B1—F2—F2' | −117.8 (15) |
C2—C3—C4—C5 | −2.2 (9) | F2'—B1—F2—F3' | −141 (2) |
C3—C4—C5—C6 | 0.8 (8) | F1'—B1—F2—F3' | −78 (2) |
C4—C5—C6—C1 | 0.3 (7) | F3—B1—F2—F3' | −20.5 (16) |
C4—C5—C6—S1 | −176.1 (4) | F1—B1—F2—F3' | −151.8 (13) |
C2—C1—C6—C5 | 0.0 (6) | F4—B1—F2—F3' | 101.5 (10) |
C2—C1—C6—S1 | 176.2 (3) | F2—B1—F3—F3' | 23.6 (19) |
C7—S1—C6—C5 | −132.2 (3) | F2'—B1—F3—F3' | 82 (2) |
Ag1iii—S1—C6—C5 | 109.8 (3) | F1'—B1—F3—F3' | 169 (2) |
C7—S1—C6—C1 | 51.5 (4) | F1—B1—F3—F3' | 148.3 (17) |
Ag1iii—S1—C6—C1 | −66.5 (4) | F4—B1—F3—F3' | −92.6 (14) |
C6—S1—C7—C8 | 68.4 (4) | F2—B1—F3—F1' | −145.3 (14) |
Ag1iii—S1—C7—C8 | −172.3 (3) | F2'—B1—F3—F1' | −86.5 (17) |
S1—C7—C8—C9 | 171.3 (3) | F3'—B1—F3—F1' | −169 (2) |
C7—C8—C9—C10 | −178.0 (4) | F1—B1—F3—F1' | −20.6 (16) |
C8—C9—C10—C11 | 171.0 (4) | F4—B1—F3—F1' | 98.5 (14) |
C9—C10—C11—S2 | 174.3 (3) | F3'—F3—F1'—B1 | −12 (3) |
C12—S2—C11—C10 | −88.1 (3) | F3'—F3—F1'—F1 | 6 (4) |
Ag1—S2—C11—C10 | 26.9 (3) | B1—F3—F1'—F1 | 18.8 (14) |
C11—S2—C12—C17 | 92.0 (4) | F2—B1—F1'—F3 | 73 (2) |
Ag1—S2—C12—C17 | −20.4 (4) | F2'—B1—F1'—F3 | 121.2 (18) |
C11—S2—C12—C13 | −88.0 (4) | F3'—B1—F1'—F3 | 8.9 (19) |
Ag1—S2—C12—C13 | 159.7 (3) | F1—B1—F1'—F3 | 160.4 (15) |
C17—C12—C13—C14 | 0.1 (7) | F4—B1—F1'—F3 | −107.2 (12) |
S2—C12—C13—C14 | −179.9 (4) | F2—B1—F1'—F1 | −88 (2) |
C12—C13—C14—C15 | −0.5 (9) | F2'—B1—F1'—F1 | −39.1 (12) |
C13—C14—C15—C16 | 0.5 (9) | F3—B1—F1'—F1 | −160.4 (15) |
C14—C15—C16—C17 | −0.1 (8) | F3'—B1—F1'—F1 | −151.5 (12) |
C13—C12—C17—C16 | 0.3 (7) | F4—B1—F1'—F1 | 92.4 (8) |
S2—C12—C17—C16 | −179.7 (3) | F2'—F1—F1'—F3 | 22.6 (19) |
C15—C16—C17—C12 | −0.3 (7) | B1—F1—F1'—F3 | −19.4 (15) |
C23—C18—C19—C20 | 0.8 (6) | F2'—F1—F1'—B1 | 42.0 (10) |
C18—C19—C20—C21 | 0.5 (7) | B1—F2—F2'—F1 | 14 (3) |
C19—C20—C21—C22 | −1.8 (7) | F3'—F2—F2'—F1 | 51 (4) |
C20—C21—C22—C23 | 1.7 (7) | F3'—F2—F2'—B1 | 36.5 (14) |
C19—C18—C23—C22 | −0.9 (6) | B1—F1—F2'—F2 | −14 (3) |
C19—C18—C23—S4 | 178.1 (3) | F1'—F1—F2'—F2 | −53 (3) |
C21—C22—C23—C18 | −0.3 (6) | F1'—F1—F2'—B1 | −39.5 (8) |
C21—C22—C23—S4 | −179.4 (4) | F1'—B1—F2'—F2 | −148.5 (15) |
C24—S4—C23—C18 | 91.5 (3) | F3—B1—F2'—F2 | −87 (2) |
Ag1—S4—C23—C18 | −31.7 (3) | F3'—B1—F2'—F2 | −35 (2) |
C24—S4—C23—C22 | −89.4 (4) | F1—B1—F2'—F2 | 167 (2) |
Ag1—S4—C23—C22 | 147.4 (3) | F4—B1—F2'—F2 | 87.3 (18) |
C23—S4—C24—C25 | −70.6 (4) | F2—B1—F2'—F1 | −167 (2) |
Ag1—S4—C24—C25 | 46.3 (4) | F1'—B1—F2'—F1 | 44.3 (16) |
S4—C24—C25—C26 | 175.6 (3) | F3—B1—F2'—F1 | 105 (2) |
C24—C25—C26—C27 | −178.2 (4) | F3'—B1—F2'—F1 | 157.6 (17) |
C25—C26—C27—C28 | −175.5 (4) | F4—B1—F2'—F1 | −79.9 (14) |
C26—C27—C28—S3 | −56.3 (4) | F1'—F3—F3'—B1 | 12 (2) |
C29—S3—C28—C27 | −171.6 (3) | F1'—F3—F3'—F2 | −13 (4) |
Ag1iv—S3—C28—C27 | −63.9 (3) | B1—F3—F3'—F2 | −25.0 (15) |
C28—S3—C29—C34 | 37.3 (4) | F2—B1—F3'—F3 | −154.0 (19) |
Ag1iv—S3—C29—C34 | −76.4 (4) | F2'—B1—F3'—F3 | −121 (2) |
C28—S3—C29—C30 | −147.7 (3) | F1'—B1—F3'—F3 | −10 (2) |
Ag1iv—S3—C29—C30 | 98.7 (3) | F1—B1—F3'—F3 | −79 (4) |
C34—C29—C30—C31 | 1.4 (6) | F4—B1—F3'—F3 | 107.6 (15) |
S3—C29—C30—C31 | −173.9 (4) | F2'—B1—F3'—F2 | 32.7 (17) |
C29—C30—C31—C32 | −1.1 (7) | F1'—B1—F3'—F2 | 144.1 (16) |
C30—C31—C32—C33 | 0.1 (8) | F3—B1—F3'—F2 | 154.0 (19) |
C31—C32—C33—C34 | 0.6 (8) | F1—B1—F3'—F2 | 75 (4) |
C32—C33—C34—C29 | −0.3 (8) | F4—B1—F3'—F2 | −98.4 (12) |
C30—C29—C34—C33 | −0.7 (7) | F2'—F2—F3'—F3 | −11 (3) |
S3—C29—C34—C33 | 174.3 (4) | B1—F2—F3'—F3 | 26.6 (17) |
F2—B1—F1—F2' | 11 (2) | F2'—F2—F3'—B1 | −37.4 (15) |
Symmetry codes: (i) x, y−1, z; (ii) x+1, y, z; (iii) x, y+1, z; (iv) x−1, y, z. |
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