Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S0108768109001372/bp5016sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S0108768109001372/bp5016Isup2.hkl | |
Portable Document Format (PDF) file https://doi.org/10.1107/S0108768109001372/bp5016sup3.pdf |
CCDC reference: 689510
Data collection: APEX2 (Bruker, 2005); cell refinement: SAINT-Plus (Bruker, 2004); data reduction: SAINT-Plus (Bruker, 2004); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: DIAMOND 3.0c (Brandenburg & Putz, 2004); software used to prepare material for publication: WinGX (Farrugia, 1999).
C63H63AgIP3 | F(000) = 4688 |
Mr = 1147.82 | Dx = 1.395 Mg m−3 |
Monoclinic, C2/c | Mo Kα radiation, λ = 0.71069 Å |
Hall symbol: -C 2yc | Cell parameters from 8070 reflections |
a = 22.745 (3) Å | θ = 2.2–28.3° |
b = 11.0100 (12) Å | µ = 1.06 mm−1 |
c = 44.797 (5) Å | T = 100 K |
β = 103.007 (5)° | Cuboid, colourless |
V = 10930 (2) Å3 | 0.26 × 0.2 × 0.17 mm |
Z = 8 |
CCD area detector diffractometer | 12118 reflections with I > 2σ(I) |
phi and ω scans | Rint = 0.033 |
Absorption correction: multi-scan SADABS (Bruker, 2004) | θmax = 28.4°, θmin = 0.9° |
Tmin = 0.770, Tmax = 0.840 | h = −30→30 |
88005 measured reflections | k = −14→14 |
13655 independent reflections | l = −59→59 |
Refinement on F2 | Secondary atom site location: difference Fourier map |
Least-squares matrix: full | H-atom parameters constrained |
R[F2 > 2σ(F2)] = 0.026 | w = 1/[σ2(Fo2) + (0.0182P)2 + 18.1054P] where P = (Fo2 + 2Fc2)/3 |
wR(F2) = 0.058 | (Δ/σ)max = 0.004 |
S = 1.07 | Δρmax = 0.43 e Å−3 |
13655 reflections | Δρmin = −0.50 e Å−3 |
623 parameters | Extinction correction: SHELXL, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
0 restraints | Extinction coefficient: 0.000064 (7) |
Primary atom site location: structure-invariant direct methods |
C63H63AgIP3 | V = 10930 (2) Å3 |
Mr = 1147.82 | Z = 8 |
Monoclinic, C2/c | Mo Kα radiation |
a = 22.745 (3) Å | µ = 1.06 mm−1 |
b = 11.0100 (12) Å | T = 100 K |
c = 44.797 (5) Å | 0.26 × 0.2 × 0.17 mm |
β = 103.007 (5)° |
CCD area detector diffractometer | 13655 independent reflections |
Absorption correction: multi-scan SADABS (Bruker, 2004) | 12118 reflections with I > 2σ(I) |
Tmin = 0.770, Tmax = 0.840 | Rint = 0.033 |
88005 measured reflections |
R[F2 > 2σ(F2)] = 0.026 | 0 restraints |
wR(F2) = 0.058 | H-atom parameters constrained |
S = 1.07 | w = 1/[σ2(Fo2) + (0.0182P)2 + 18.1054P] where P = (Fo2 + 2Fc2)/3 |
13655 reflections | Δρmax = 0.43 e Å−3 |
623 parameters | Δρmin = −0.50 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. |
x | y | z | Uiso*/Ueq | ||
C237 | 0.66761 (10) | 0.56920 (18) | 0.04637 (5) | 0.0290 (5) | |
H23A | 0.6343 | 0.5691 | 0.0282 | 0.044* | |
H23B | 0.6993 | 0.6245 | 0.0431 | 0.044* | |
H23C | 0.6527 | 0.5963 | 0.0642 | 0.044* | |
C111 | 0.62321 (8) | −0.02438 (16) | 0.16634 (4) | 0.0165 (3) | |
C112 | 0.56297 (8) | −0.04001 (16) | 0.16822 (4) | 0.0190 (4) | |
H112 | 0.5314 | −0.0137 | 0.1518 | 0.023* | |
C113 | 0.54914 (8) | −0.09365 (17) | 0.19384 (4) | 0.0216 (4) | |
H113 | 0.5081 | −0.1037 | 0.1948 | 0.026* | |
C114 | 0.59458 (9) | −0.13293 (17) | 0.21820 (4) | 0.0217 (4) | |
C115 | 0.65424 (9) | −0.12012 (17) | 0.21589 (4) | 0.0224 (4) | |
H115 | 0.6858 | −0.1476 | 0.2322 | 0.027* | |
C116 | 0.66842 (8) | −0.06789 (16) | 0.19024 (4) | 0.0197 (4) | |
H116 | 0.7094 | −0.0617 | 0.189 | 0.024* | |
C117 | 0.57973 (10) | −0.1887 (2) | 0.24639 (5) | 0.0322 (5) | |
H11A | 0.6167 | −0.2207 | 0.2597 | 0.048* | |
H11B | 0.5507 | −0.2548 | 0.2403 | 0.048* | |
H11C | 0.5622 | −0.1266 | 0.2575 | 0.048* | |
C121 | 0.63070 (8) | 0.21322 (16) | 0.13910 (4) | 0.0163 (3) | |
C122 | 0.57870 (8) | 0.25562 (17) | 0.14757 (4) | 0.0206 (4) | |
H122 | 0.5493 | 0.1994 | 0.1511 | 0.025* | |
C123 | 0.56978 (9) | 0.37880 (17) | 0.15084 (4) | 0.0222 (4) | |
H123 | 0.534 | 0.4059 | 0.1564 | 0.027* | |
C124 | 0.61211 (9) | 0.46390 (17) | 0.14617 (4) | 0.0228 (4) | |
C125 | 0.66320 (9) | 0.42218 (17) | 0.13718 (5) | 0.0250 (4) | |
H125 | 0.6922 | 0.4786 | 0.1334 | 0.03* | |
C126 | 0.67215 (8) | 0.29816 (17) | 0.13369 (4) | 0.0215 (4) | |
H126 | 0.7073 | 0.2713 | 0.1275 | 0.026* | |
C127 | 0.60125 (11) | 0.59755 (18) | 0.15038 (6) | 0.0350 (5) | |
H12A | 0.6337 | 0.6449 | 0.1449 | 0.052* | |
H12B | 0.6005 | 0.6132 | 0.1718 | 0.052* | |
H12C | 0.5625 | 0.6212 | 0.1372 | 0.052* | |
C131 | 0.58572 (8) | 0.00920 (16) | 0.10187 (4) | 0.0160 (3) | |
C132 | 0.55948 (8) | 0.09207 (17) | 0.07940 (4) | 0.0201 (4) | |
H132 | 0.5711 | 0.1751 | 0.0815 | 0.024* | |
C133 | 0.51620 (9) | 0.05435 (18) | 0.05388 (4) | 0.0241 (4) | |
H133 | 0.4989 | 0.1123 | 0.0387 | 0.029* | |
C134 | 0.49784 (9) | −0.06593 (18) | 0.05013 (4) | 0.0228 (4) | |
C135 | 0.52502 (8) | −0.14886 (17) | 0.07238 (4) | 0.0216 (4) | |
H135 | 0.5135 | −0.2319 | 0.0702 | 0.026* | |
C136 | 0.56865 (8) | −0.11290 (17) | 0.09776 (4) | 0.0197 (4) | |
H136 | 0.5871 | −0.1716 | 0.1125 | 0.024* | |
C137 | 0.44945 (10) | −0.1057 (2) | 0.02296 (5) | 0.0337 (5) | |
H13A | 0.4129 | −0.1275 | 0.0298 | 0.05* | |
H13B | 0.4637 | −0.1763 | 0.0133 | 0.05* | |
H13C | 0.4404 | −0.039 | 0.0081 | 0.05* | |
C211 | 0.72216 (8) | −0.03792 (16) | 0.04361 (4) | 0.0168 (3) | |
C212 | 0.73900 (9) | −0.0439 (2) | 0.01562 (4) | 0.0274 (4) | |
H212 | 0.7742 | −0.0028 | 0.013 | 0.033* | |
C213 | 0.70462 (10) | −0.1096 (2) | −0.00847 (5) | 0.0309 (5) | |
H213 | 0.7169 | −0.1135 | −0.0273 | 0.037* | |
C214 | 0.65254 (9) | −0.16966 (17) | −0.00559 (4) | 0.0229 (4) | |
C215 | 0.63480 (9) | −0.16024 (16) | 0.02190 (4) | 0.0206 (4) | |
H215 | 0.5983 | −0.1977 | 0.024 | 0.025* | |
C216 | 0.66959 (8) | −0.09674 (16) | 0.04656 (4) | 0.0182 (4) | |
H216 | 0.6574 | −0.0936 | 0.0655 | 0.022* | |
C217 | 0.61775 (10) | −0.2461 (2) | −0.03164 (5) | 0.0326 (5) | |
H21A | 0.6428 | −0.3145 | −0.0353 | 0.049* | |
H21B | 0.6069 | −0.1964 | −0.0502 | 0.049* | |
H21C | 0.581 | −0.2769 | −0.0263 | 0.049* | |
C221 | 0.84132 (8) | 0.03990 (16) | 0.07306 (4) | 0.0171 (3) | |
C222 | 0.86694 (8) | 0.10446 (17) | 0.05250 (4) | 0.0209 (4) | |
H222 | 0.8441 | 0.1651 | 0.0399 | 0.025* | |
C223 | 0.92588 (9) | 0.08051 (18) | 0.05036 (5) | 0.0242 (4) | |
H223 | 0.9425 | 0.1242 | 0.0359 | 0.029* | |
C224 | 0.96111 (8) | −0.00642 (18) | 0.06897 (5) | 0.0241 (4) | |
C225 | 0.93589 (8) | −0.06809 (18) | 0.08998 (4) | 0.0226 (4) | |
H225 | 0.9594 | −0.1262 | 0.1032 | 0.027* | |
C226 | 0.87666 (8) | −0.04622 (17) | 0.09200 (4) | 0.0196 (4) | |
H226 | 0.86 | −0.0902 | 0.1064 | 0.024* | |
C227 | 1.02431 (9) | −0.0334 (2) | 0.06553 (6) | 0.0361 (5) | |
H22A | 1.0451 | −0.0839 | 0.0827 | 0.054* | |
H22B | 1.0464 | 0.043 | 0.0654 | 0.054* | |
H22C | 1.0225 | −0.0767 | 0.0462 | 0.054* | |
C231 | 0.73882 (8) | 0.20598 (16) | 0.06347 (4) | 0.0155 (3) | |
C232 | 0.68537 (9) | 0.22710 (17) | 0.04187 (4) | 0.0227 (4) | |
H232 | 0.664 | 0.1609 | 0.0308 | 0.027* | |
C233 | 0.66308 (9) | 0.34438 (18) | 0.03637 (5) | 0.0259 (4) | |
H233 | 0.6266 | 0.3572 | 0.0215 | 0.031* | |
C234 | 0.69285 (9) | 0.44315 (17) | 0.05202 (4) | 0.0209 (4) | |
C235 | 0.74671 (9) | 0.42198 (17) | 0.07327 (4) | 0.0231 (4) | |
H235 | 0.7685 | 0.4885 | 0.0839 | 0.028* | |
C236 | 0.76908 (8) | 0.30518 (17) | 0.07916 (4) | 0.0205 (4) | |
H236 | 0.8055 | 0.2926 | 0.0941 | 0.025* | |
C311 | 0.86296 (8) | 0.22523 (16) | 0.16040 (4) | 0.0168 (3) | |
C312 | 0.84113 (8) | 0.33750 (17) | 0.16742 (4) | 0.0203 (4) | |
H312 | 0.8147 | 0.3416 | 0.1811 | 0.024* | |
C313 | 0.85774 (8) | 0.44403 (17) | 0.15453 (4) | 0.0220 (4) | |
H313 | 0.842 | 0.5195 | 0.1594 | 0.026* | |
C314 | 0.89687 (8) | 0.44216 (17) | 0.13463 (4) | 0.0202 (4) | |
C315 | 0.92006 (8) | 0.32997 (18) | 0.12861 (4) | 0.0207 (4) | |
H315 | 0.948 | 0.3265 | 0.1157 | 0.025* | |
C316 | 0.90342 (8) | 0.22329 (17) | 0.14093 (4) | 0.0188 (4) | |
H316 | 0.9196 | 0.1481 | 0.1361 | 0.023* | |
C317 | 0.91164 (9) | 0.55691 (19) | 0.11950 (5) | 0.0278 (4) | |
H31A | 0.9381 | 0.5376 | 0.1056 | 0.042* | |
H31B | 0.9321 | 0.614 | 0.1352 | 0.042* | |
H31C | 0.8743 | 0.5938 | 0.1078 | 0.042* | |
C321 | 0.90193 (8) | −0.01156 (17) | 0.18353 (4) | 0.0181 (4) | |
C322 | 0.95584 (8) | 0.03913 (18) | 0.20006 (4) | 0.0214 (4) | |
H322 | 0.9592 | 0.1247 | 0.2027 | 0.026* | |
C323 | 1.00460 (8) | −0.03490 (19) | 0.21263 (4) | 0.0236 (4) | |
H323 | 1.041 | 0.0009 | 0.2237 | 0.028* | |
C324 | 1.00104 (9) | −0.16074 (19) | 0.20931 (4) | 0.0242 (4) | |
C325 | 0.94749 (9) | −0.21031 (18) | 0.19257 (4) | 0.0240 (4) | |
H325 | 0.9443 | −0.2958 | 0.1899 | 0.029* | |
C326 | 0.89848 (9) | −0.13737 (17) | 0.17970 (4) | 0.0206 (4) | |
H326 | 0.8624 | −0.1733 | 0.1682 | 0.025* | |
C327 | 1.05435 (10) | −0.2404 (2) | 0.22355 (5) | 0.0339 (5) | |
H32A | 1.0894 | −0.217 | 0.2155 | 0.051* | |
H32B | 1.0443 | −0.3256 | 0.2185 | 0.051* | |
H32C | 1.0638 | −0.2301 | 0.2458 | 0.051* | |
C331 | 0.80775 (8) | 0.10081 (16) | 0.20589 (4) | 0.0174 (3) | |
C332 | 0.83088 (9) | 0.03257 (18) | 0.23210 (4) | 0.0227 (4) | |
H332 | 0.8644 | −0.0195 | 0.2326 | 0.027* | |
C333 | 0.80571 (10) | 0.0395 (2) | 0.25754 (4) | 0.0280 (4) | |
H333 | 0.8226 | −0.0076 | 0.2752 | 0.034* | |
C334 | 0.75640 (10) | 0.11377 (19) | 0.25782 (5) | 0.0279 (4) | |
C337 | 0.72863 (12) | 0.1200 (2) | 0.28543 (5) | 0.0436 (6) | |
H33A | 0.7415 | 0.0493 | 0.2986 | 0.065* | |
H33B | 0.6846 | 0.1202 | 0.2787 | 0.065* | |
H33C | 0.7419 | 0.1945 | 0.297 | 0.065* | |
C335 | 0.73338 (9) | 0.18190 (19) | 0.23166 (5) | 0.0248 (4) | |
H336 | 0.7001 | 0.2345 | 0.2314 | 0.03* | |
C336 | 0.75773 (8) | 0.17501 (17) | 0.20600 (4) | 0.0205 (4) | |
H337 | 0.7403 | 0.2211 | 0.1883 | 0.025* | |
P1 | 0.64570 (2) | 0.05189 (4) | 0.134480 (10) | 0.01517 (9) | |
P2 | 0.76277 (2) | 0.05256 (4) | 0.075737 (10) | 0.01494 (9) | |
P3 | 0.83375 (2) | 0.07902 (4) | 0.170325 (10) | 0.01502 (9) | |
Ag1 | 0.749448 (6) | −0.000654 (11) | 0.128269 (3) | 0.01451 (4) | |
I1 | 0.748947 (5) | −0.258264 (10) | 0.125807 (3) | 0.02076 (4) |
U11 | U22 | U33 | U12 | U13 | U23 | |
C237 | 0.0292 (11) | 0.0195 (10) | 0.0397 (12) | 0.0063 (8) | 0.0105 (10) | 0.0057 (9) |
C111 | 0.0161 (8) | 0.0146 (8) | 0.0178 (8) | −0.0019 (7) | 0.0019 (7) | 0.0014 (7) |
C112 | 0.0144 (8) | 0.0200 (9) | 0.0207 (9) | 0.0009 (7) | 0.0002 (7) | 0.0045 (7) |
C113 | 0.0167 (9) | 0.0239 (9) | 0.0246 (9) | −0.0007 (8) | 0.0056 (8) | 0.0047 (8) |
C114 | 0.0237 (9) | 0.0211 (9) | 0.0201 (9) | 0.0003 (8) | 0.0045 (8) | 0.0039 (7) |
C115 | 0.0195 (9) | 0.0228 (9) | 0.0218 (9) | 0.0012 (8) | −0.0022 (8) | 0.0052 (7) |
C116 | 0.0152 (8) | 0.0187 (9) | 0.0235 (9) | −0.0005 (7) | 0.0009 (7) | 0.0022 (7) |
C117 | 0.0309 (11) | 0.0418 (13) | 0.0247 (10) | 0.0042 (10) | 0.0079 (9) | 0.0133 (9) |
C121 | 0.0153 (8) | 0.0164 (8) | 0.0164 (8) | −0.0001 (7) | 0.0019 (7) | 0.0013 (7) |
C122 | 0.0196 (9) | 0.0184 (9) | 0.0250 (9) | −0.0028 (7) | 0.0078 (8) | 0.0000 (7) |
C123 | 0.0233 (9) | 0.0216 (9) | 0.0231 (9) | 0.0023 (8) | 0.0083 (8) | −0.0004 (7) |
C124 | 0.0283 (10) | 0.0181 (9) | 0.0222 (9) | 0.0002 (8) | 0.0062 (8) | 0.0018 (7) |
C125 | 0.0239 (10) | 0.0174 (9) | 0.0341 (11) | −0.0028 (8) | 0.0074 (9) | 0.0045 (8) |
C126 | 0.0178 (9) | 0.0206 (9) | 0.0268 (10) | 0.0005 (8) | 0.0066 (8) | 0.0034 (8) |
C127 | 0.0421 (13) | 0.0172 (10) | 0.0495 (14) | 0.0031 (9) | 0.0186 (11) | 0.0026 (9) |
C131 | 0.0130 (8) | 0.0183 (8) | 0.0167 (8) | 0.0001 (7) | 0.0033 (7) | 0.0017 (7) |
C132 | 0.0232 (9) | 0.0170 (8) | 0.0200 (9) | 0.0010 (7) | 0.0044 (8) | 0.0013 (7) |
C133 | 0.0274 (10) | 0.0230 (10) | 0.0196 (9) | 0.0053 (8) | 0.0003 (8) | 0.0045 (7) |
C134 | 0.0202 (9) | 0.0284 (10) | 0.0184 (9) | 0.0022 (8) | 0.0012 (8) | 0.0006 (8) |
C135 | 0.0212 (9) | 0.0207 (9) | 0.0225 (9) | −0.0046 (8) | 0.0038 (8) | 0.0006 (7) |
C136 | 0.0188 (9) | 0.0192 (9) | 0.0194 (9) | −0.0011 (7) | 0.0007 (7) | 0.0048 (7) |
C137 | 0.0342 (12) | 0.0346 (12) | 0.0249 (10) | −0.0021 (10) | −0.0088 (9) | 0.0007 (9) |
C211 | 0.0186 (9) | 0.0143 (8) | 0.0157 (8) | 0.0022 (7) | 0.0002 (7) | −0.0008 (6) |
C212 | 0.0233 (10) | 0.0376 (12) | 0.0222 (10) | −0.0075 (9) | 0.0070 (8) | −0.0070 (8) |
C213 | 0.0282 (11) | 0.0457 (13) | 0.0196 (9) | −0.0029 (10) | 0.0069 (9) | −0.0093 (9) |
C214 | 0.0225 (9) | 0.0211 (9) | 0.0216 (9) | 0.0039 (8) | −0.0021 (8) | −0.0048 (7) |
C215 | 0.0191 (9) | 0.0153 (8) | 0.0254 (9) | 0.0000 (7) | 0.0007 (8) | −0.0007 (7) |
C216 | 0.0213 (9) | 0.0161 (8) | 0.0171 (8) | 0.0017 (7) | 0.0039 (7) | 0.0006 (7) |
C217 | 0.0294 (11) | 0.0341 (12) | 0.0292 (11) | 0.0013 (10) | −0.0041 (9) | −0.0135 (9) |
C221 | 0.0166 (8) | 0.0179 (9) | 0.0157 (8) | −0.0013 (7) | 0.0012 (7) | −0.0042 (7) |
C222 | 0.0200 (9) | 0.0190 (9) | 0.0221 (9) | −0.0026 (7) | 0.0016 (8) | 0.0004 (7) |
C223 | 0.0224 (10) | 0.0260 (10) | 0.0249 (10) | −0.0077 (8) | 0.0069 (8) | −0.0022 (8) |
C224 | 0.0163 (9) | 0.0273 (10) | 0.0273 (10) | −0.0024 (8) | 0.0018 (8) | −0.0089 (8) |
C225 | 0.0192 (9) | 0.0246 (10) | 0.0212 (9) | 0.0043 (8) | −0.0011 (8) | −0.0035 (8) |
C226 | 0.0201 (9) | 0.0209 (9) | 0.0165 (8) | 0.0010 (7) | 0.0013 (7) | −0.0022 (7) |
C227 | 0.0201 (10) | 0.0436 (13) | 0.0456 (13) | 0.0020 (10) | 0.0093 (10) | −0.0023 (11) |
C231 | 0.0172 (8) | 0.0153 (8) | 0.0142 (8) | 0.0006 (7) | 0.0042 (7) | 0.0006 (6) |
C232 | 0.0224 (9) | 0.0197 (9) | 0.0227 (9) | 0.0002 (8) | −0.0021 (8) | −0.0012 (7) |
C233 | 0.0227 (10) | 0.0261 (10) | 0.0256 (10) | 0.0053 (8) | −0.0018 (8) | 0.0043 (8) |
C234 | 0.0235 (9) | 0.0185 (9) | 0.0228 (9) | 0.0036 (8) | 0.0093 (8) | 0.0043 (7) |
C235 | 0.0244 (10) | 0.0174 (9) | 0.0266 (10) | −0.0034 (8) | 0.0037 (8) | −0.0020 (8) |
C236 | 0.0193 (9) | 0.0193 (9) | 0.0208 (9) | 0.0003 (7) | −0.0001 (7) | 0.0017 (7) |
C311 | 0.0134 (8) | 0.0196 (9) | 0.0156 (8) | −0.0020 (7) | −0.0007 (7) | −0.0009 (7) |
C312 | 0.0189 (9) | 0.0214 (9) | 0.0209 (9) | −0.0008 (7) | 0.0050 (8) | −0.0011 (7) |
C313 | 0.0205 (9) | 0.0181 (9) | 0.0271 (10) | 0.0014 (7) | 0.0049 (8) | −0.0003 (7) |
C314 | 0.0152 (8) | 0.0221 (9) | 0.0211 (9) | −0.0024 (7) | −0.0007 (7) | 0.0023 (7) |
C315 | 0.0153 (8) | 0.0268 (10) | 0.0199 (9) | −0.0036 (8) | 0.0037 (7) | −0.0002 (7) |
C316 | 0.0155 (8) | 0.0218 (9) | 0.0186 (8) | −0.0008 (7) | 0.0029 (7) | −0.0026 (7) |
C317 | 0.0232 (10) | 0.0268 (10) | 0.0331 (11) | −0.0026 (8) | 0.0063 (9) | 0.0084 (9) |
C321 | 0.0164 (8) | 0.0225 (9) | 0.0148 (8) | 0.0019 (7) | 0.0025 (7) | 0.0004 (7) |
C322 | 0.0190 (9) | 0.0248 (10) | 0.0196 (9) | 0.0008 (8) | 0.0022 (8) | −0.0043 (7) |
C323 | 0.0149 (9) | 0.0348 (11) | 0.0187 (9) | 0.0020 (8) | −0.0012 (7) | −0.0053 (8) |
C324 | 0.0225 (9) | 0.0326 (11) | 0.0164 (9) | 0.0097 (8) | 0.0023 (8) | −0.0006 (8) |
C325 | 0.0266 (10) | 0.0230 (9) | 0.0209 (9) | 0.0058 (8) | 0.0025 (8) | 0.0002 (8) |
C326 | 0.0195 (9) | 0.0226 (9) | 0.0181 (8) | 0.0006 (8) | 0.0009 (7) | 0.0000 (7) |
C327 | 0.0301 (11) | 0.0429 (13) | 0.0254 (10) | 0.0171 (10) | −0.0005 (9) | −0.0017 (9) |
C331 | 0.0159 (8) | 0.0196 (9) | 0.0160 (8) | −0.0047 (7) | 0.0023 (7) | −0.0035 (7) |
C332 | 0.0214 (9) | 0.0255 (10) | 0.0198 (9) | −0.0009 (8) | 0.0016 (8) | −0.0007 (8) |
C333 | 0.0333 (11) | 0.0331 (11) | 0.0168 (9) | −0.0058 (9) | 0.0040 (8) | 0.0021 (8) |
C334 | 0.0295 (11) | 0.0332 (11) | 0.0232 (10) | −0.0094 (9) | 0.0107 (9) | −0.0068 (9) |
C337 | 0.0507 (15) | 0.0550 (16) | 0.0318 (12) | −0.0063 (13) | 0.0234 (12) | −0.0052 (11) |
C335 | 0.0203 (9) | 0.0275 (10) | 0.0276 (10) | −0.0048 (8) | 0.0074 (8) | −0.0091 (8) |
C336 | 0.0178 (9) | 0.0219 (9) | 0.0213 (9) | −0.0045 (7) | 0.0029 (7) | −0.0030 (7) |
P1 | 0.0126 (2) | 0.0146 (2) | 0.0179 (2) | −0.00063 (17) | 0.00255 (17) | 0.00174 (17) |
P2 | 0.0159 (2) | 0.0147 (2) | 0.0133 (2) | 0.00025 (17) | 0.00162 (17) | −0.00018 (16) |
P3 | 0.0127 (2) | 0.0174 (2) | 0.0140 (2) | −0.00021 (17) | 0.00097 (17) | −0.00116 (17) |
Ag1 | 0.01342 (6) | 0.01470 (7) | 0.01467 (6) | −0.00023 (5) | 0.00160 (5) | −0.00015 (5) |
I1 | 0.02249 (7) | 0.01317 (6) | 0.02471 (7) | −0.00125 (5) | 0.00129 (5) | 0.00072 (4) |
C237—C234 | 1.501 (3) | C223—H223 | 0.95 |
C237—H23A | 0.98 | C224—C225 | 1.385 (3) |
C237—H23B | 0.98 | C224—C227 | 1.509 (3) |
C237—H23C | 0.98 | C225—C226 | 1.391 (3) |
C111—C116 | 1.392 (2) | C225—H225 | 0.95 |
C111—C112 | 1.402 (2) | C226—H226 | 0.95 |
C111—P1 | 1.8256 (18) | C227—H22A | 0.98 |
C112—C113 | 1.388 (3) | C227—H22B | 0.98 |
C112—H112 | 0.95 | C227—H22C | 0.98 |
C113—C114 | 1.392 (3) | C231—C232 | 1.392 (3) |
C113—H113 | 0.95 | C231—C236 | 1.394 (3) |
C114—C115 | 1.391 (3) | C231—P2 | 1.8214 (18) |
C114—C117 | 1.509 (3) | C232—C233 | 1.389 (3) |
C115—C116 | 1.386 (3) | C232—H232 | 0.95 |
C115—H115 | 0.95 | C233—C234 | 1.385 (3) |
C116—H116 | 0.95 | C233—H233 | 0.95 |
C117—H11A | 0.98 | C234—C235 | 1.392 (3) |
C117—H11B | 0.98 | C235—C236 | 1.386 (3) |
C117—H11C | 0.98 | C235—H235 | 0.95 |
C121—C126 | 1.387 (2) | C236—H236 | 0.95 |
C121—C122 | 1.401 (2) | C311—C312 | 1.394 (3) |
C121—P1 | 1.8292 (18) | C311—C316 | 1.403 (2) |
C122—C123 | 1.384 (3) | C311—P3 | 1.8340 (18) |
C122—H122 | 0.95 | C312—C313 | 1.397 (3) |
C123—C124 | 1.393 (3) | C312—H312 | 0.95 |
C123—H123 | 0.95 | C313—C314 | 1.394 (3) |
C124—C125 | 1.391 (3) | C313—H313 | 0.95 |
C124—C127 | 1.511 (3) | C314—C315 | 1.393 (3) |
C125—C126 | 1.395 (3) | C314—C317 | 1.507 (3) |
C125—H125 | 0.95 | C315—C316 | 1.386 (3) |
C126—H126 | 0.95 | C315—H315 | 0.95 |
C127—H12A | 0.98 | C316—H316 | 0.95 |
C127—H12B | 0.98 | C317—H31A | 0.98 |
C127—H12C | 0.98 | C317—H31B | 0.98 |
C131—C132 | 1.390 (2) | C317—H31C | 0.98 |
C131—C136 | 1.400 (2) | C321—C326 | 1.396 (3) |
C131—P1 | 1.8218 (18) | C321—C322 | 1.398 (3) |
C132—C133 | 1.394 (3) | C321—P3 | 1.8267 (18) |
C132—H132 | 0.95 | C322—C323 | 1.389 (3) |
C133—C134 | 1.387 (3) | C322—H322 | 0.95 |
C133—H133 | 0.95 | C323—C324 | 1.394 (3) |
C134—C135 | 1.390 (3) | C323—H323 | 0.95 |
C134—C137 | 1.511 (3) | C324—C325 | 1.390 (3) |
C135—C136 | 1.388 (3) | C324—C327 | 1.516 (3) |
C135—H135 | 0.95 | C325—C326 | 1.389 (3) |
C136—H136 | 0.95 | C325—H325 | 0.95 |
C137—H13A | 0.98 | C326—H326 | 0.95 |
C137—H13B | 0.98 | C327—H32A | 0.98 |
C137—H13C | 0.98 | C327—H32B | 0.98 |
C211—C216 | 1.392 (3) | C327—H32C | 0.98 |
C211—C212 | 1.393 (3) | C331—C332 | 1.394 (3) |
C211—P2 | 1.8216 (18) | C331—C336 | 1.402 (3) |
C212—C213 | 1.385 (3) | C331—P3 | 1.8355 (18) |
C212—H212 | 0.95 | C332—C333 | 1.388 (3) |
C213—C214 | 1.388 (3) | C332—H332 | 0.95 |
C213—H213 | 0.95 | C333—C334 | 1.390 (3) |
C214—C215 | 1.383 (3) | C333—H333 | 0.95 |
C214—C217 | 1.510 (3) | C334—C335 | 1.391 (3) |
C215—C216 | 1.393 (3) | C334—C337 | 1.512 (3) |
C215—H215 | 0.95 | C337—H33A | 0.98 |
C216—H216 | 0.95 | C337—H33B | 0.98 |
C217—H21A | 0.98 | C337—H33C | 0.98 |
C217—H21B | 0.98 | C335—C336 | 1.386 (3) |
C217—H21C | 0.98 | C335—H336 | 0.95 |
C221—C222 | 1.391 (3) | C336—H337 | 0.95 |
C221—C226 | 1.399 (3) | P1—Ag1 | 2.5053 (5) |
C221—P2 | 1.8228 (18) | P2—Ag1 | 2.5087 (5) |
C222—C223 | 1.390 (3) | P3—Ag1 | 2.5238 (5) |
C222—H222 | 0.95 | Ag1—I1 | 2.8383 (4) |
C223—C224 | 1.397 (3) | ||
C234—C237—H23A | 109.5 | C224—C227—H22A | 109.5 |
C234—C237—H23B | 109.5 | C224—C227—H22B | 109.5 |
H23A—C237—H23B | 109.5 | H22A—C227—H22B | 109.5 |
C234—C237—H23C | 109.5 | C224—C227—H22C | 109.5 |
H23A—C237—H23C | 109.5 | H22A—C227—H22C | 109.5 |
H23B—C237—H23C | 109.5 | H22B—C227—H22C | 109.5 |
C116—C111—C112 | 118.33 (16) | C232—C231—C236 | 118.32 (16) |
C116—C111—P1 | 118.10 (13) | C232—C231—P2 | 121.30 (14) |
C112—C111—P1 | 123.57 (13) | C236—C231—P2 | 119.62 (13) |
C113—C112—C111 | 120.54 (17) | C233—C232—C231 | 120.35 (18) |
C113—C112—H112 | 119.7 | C233—C232—H232 | 119.8 |
C111—C112—H112 | 119.7 | C231—C232—H232 | 119.8 |
C112—C113—C114 | 120.93 (17) | C234—C233—C232 | 121.52 (18) |
C112—C113—H113 | 119.5 | C234—C233—H233 | 119.2 |
C114—C113—H113 | 119.5 | C232—C233—H233 | 119.2 |
C115—C114—C113 | 118.32 (17) | C233—C234—C235 | 118.00 (17) |
C115—C114—C117 | 120.62 (18) | C233—C234—C237 | 121.03 (18) |
C113—C114—C117 | 121.07 (18) | C235—C234—C237 | 120.96 (18) |
C116—C115—C114 | 121.10 (17) | C236—C235—C234 | 120.96 (18) |
C116—C115—H115 | 119.4 | C236—C235—H235 | 119.5 |
C114—C115—H115 | 119.5 | C234—C235—H235 | 119.5 |
C115—C116—C111 | 120.72 (17) | C235—C236—C231 | 120.83 (17) |
C115—C116—H116 | 119.6 | C235—C236—H236 | 119.6 |
C111—C116—H116 | 119.6 | C231—C236—H236 | 119.6 |
C114—C117—H11A | 109.5 | C312—C311—C316 | 118.06 (17) |
C114—C117—H11B | 109.5 | C312—C311—P3 | 123.82 (14) |
H11A—C117—H11B | 109.5 | C316—C311—P3 | 117.48 (14) |
C114—C117—H11C | 109.5 | C311—C312—C313 | 120.52 (17) |
H11A—C117—H11C | 109.5 | C311—C312—H312 | 119.7 |
H11B—C117—H11C | 109.5 | C313—C312—H312 | 119.7 |
C126—C121—C122 | 118.10 (17) | C314—C313—C312 | 121.54 (17) |
C126—C121—P1 | 118.90 (14) | C314—C313—H313 | 119.2 |
C122—C121—P1 | 123.00 (14) | C312—C313—H313 | 119.2 |
C123—C122—C121 | 120.54 (17) | C315—C314—C313 | 117.44 (17) |
C123—C122—H122 | 119.7 | C315—C314—C317 | 121.60 (17) |
C121—C122—H122 | 119.7 | C313—C314—C317 | 120.94 (18) |
C122—C123—C124 | 121.37 (18) | C316—C315—C314 | 121.68 (17) |
C122—C123—H123 | 119.3 | C316—C315—H315 | 119.2 |
C124—C123—H123 | 119.3 | C314—C315—H315 | 119.2 |
C125—C124—C123 | 118.19 (18) | C315—C316—C311 | 120.70 (17) |
C125—C124—C127 | 121.90 (18) | C315—C316—H316 | 119.7 |
C123—C124—C127 | 119.90 (18) | C311—C316—H316 | 119.7 |
C124—C125—C126 | 120.55 (18) | C314—C317—H31A | 109.5 |
C124—C125—H125 | 119.7 | C314—C317—H31B | 109.5 |
C126—C125—H125 | 119.7 | H31A—C317—H31B | 109.5 |
C121—C126—C125 | 121.22 (17) | C314—C317—H31C | 109.5 |
C121—C126—H126 | 119.4 | H31A—C317—H31C | 109.5 |
C125—C126—H126 | 119.4 | H31B—C317—H31C | 109.5 |
C124—C127—H12A | 109.5 | C326—C321—C322 | 118.66 (17) |
C124—C127—H12B | 109.5 | C326—C321—P3 | 118.80 (14) |
H12A—C127—H12B | 109.5 | C322—C321—P3 | 122.22 (14) |
C124—C127—H12C | 109.5 | C323—C322—C321 | 120.36 (18) |
H12A—C127—H12C | 109.5 | C323—C322—H322 | 119.8 |
H12B—C127—H12C | 109.5 | C321—C322—H322 | 119.8 |
C132—C131—C136 | 118.31 (16) | C322—C323—C324 | 121.20 (18) |
C132—C131—P1 | 122.23 (14) | C322—C323—H323 | 119.4 |
C136—C131—P1 | 119.25 (13) | C324—C323—H323 | 119.4 |
C131—C132—C133 | 120.50 (17) | C325—C324—C323 | 118.06 (18) |
C131—C132—H132 | 119.8 | C325—C324—C327 | 121.37 (19) |
C133—C132—H132 | 119.8 | C323—C324—C327 | 120.57 (19) |
C134—C133—C132 | 121.42 (18) | C326—C325—C324 | 121.38 (19) |
C134—C133—H133 | 119.3 | C326—C325—H325 | 119.3 |
C132—C133—H133 | 119.3 | C324—C325—H325 | 119.3 |
C133—C134—C135 | 117.85 (17) | C325—C326—C321 | 120.32 (18) |
C133—C134—C137 | 121.25 (18) | C325—C326—H326 | 119.8 |
C135—C134—C137 | 120.89 (18) | C321—C326—H326 | 119.8 |
C136—C135—C134 | 121.38 (18) | C324—C327—H32A | 109.5 |
C136—C135—H135 | 119.3 | C324—C327—H32B | 109.5 |
C134—C135—H135 | 119.3 | H32A—C327—H32B | 109.5 |
C135—C136—C131 | 120.50 (17) | C324—C327—H32C | 109.5 |
C135—C136—H136 | 119.7 | H32A—C327—H32C | 109.5 |
C131—C136—H136 | 119.7 | H32B—C327—H32C | 109.5 |
C134—C137—H13A | 109.5 | C332—C331—C336 | 117.64 (17) |
C134—C137—H13B | 109.5 | C332—C331—P3 | 121.78 (14) |
H13A—C137—H13B | 109.5 | C336—C331—P3 | 119.98 (14) |
C134—C137—H13C | 109.5 | C333—C332—C331 | 120.99 (19) |
H13A—C137—H13C | 109.5 | C333—C332—H332 | 119.5 |
H13B—C137—H13C | 109.5 | C331—C332—H332 | 119.5 |
C216—C211—C212 | 118.66 (17) | C332—C333—C334 | 121.51 (19) |
C216—C211—P2 | 118.24 (13) | C332—C333—H333 | 119.2 |
C212—C211—P2 | 122.95 (14) | C334—C333—H333 | 119.2 |
C213—C212—C211 | 120.30 (19) | C333—C334—C335 | 117.46 (18) |
C213—C212—H212 | 119.8 | C333—C334—C337 | 121.4 (2) |
C211—C212—H212 | 119.8 | C335—C334—C337 | 121.2 (2) |
C212—C213—C214 | 121.37 (19) | C334—C337—H33A | 109.5 |
C212—C213—H213 | 119.3 | C334—C337—H33B | 109.5 |
C214—C213—H213 | 119.3 | H33A—C337—H33B | 109.5 |
C215—C214—C213 | 118.23 (18) | C334—C337—H33C | 109.5 |
C215—C214—C217 | 121.51 (19) | H33A—C337—H33C | 109.5 |
C213—C214—C217 | 120.24 (18) | H33B—C337—H33C | 109.5 |
C214—C215—C216 | 121.05 (18) | C336—C335—C334 | 121.63 (19) |
C214—C215—H215 | 119.5 | C336—C335—H336 | 119.2 |
C216—C215—H215 | 119.5 | C334—C335—H336 | 119.2 |
C211—C216—C215 | 120.33 (17) | C335—C336—C331 | 120.75 (18) |
C211—C216—H216 | 119.8 | C335—C336—H337 | 119.6 |
C215—C216—H216 | 119.8 | C331—C336—H337 | 119.6 |
C214—C217—H21A | 109.5 | C131—P1—C111 | 102.55 (8) |
C214—C217—H21B | 109.5 | C131—P1—C121 | 102.49 (8) |
H21A—C217—H21B | 109.5 | C111—P1—C121 | 105.43 (8) |
C214—C217—H21C | 109.5 | C131—P1—Ag1 | 113.91 (6) |
H21A—C217—H21C | 109.5 | C111—P1—Ag1 | 114.66 (6) |
H21B—C217—H21C | 109.5 | C121—P1—Ag1 | 116.18 (6) |
C222—C221—C226 | 118.60 (17) | C231—P2—C211 | 101.81 (8) |
C222—C221—P2 | 124.57 (14) | C231—P2—C221 | 106.38 (8) |
C226—C221—P2 | 116.72 (14) | C211—P2—C221 | 103.67 (8) |
C223—C222—C221 | 120.18 (18) | C231—P2—Ag1 | 114.12 (6) |
C223—C222—H222 | 119.9 | C211—P2—Ag1 | 117.81 (6) |
C221—C222—H222 | 119.9 | C221—P2—Ag1 | 111.78 (6) |
C222—C223—C224 | 121.42 (18) | C321—P3—C311 | 103.31 (8) |
C222—C223—H223 | 119.3 | C321—P3—C331 | 101.89 (8) |
C224—C223—H223 | 119.3 | C311—P3—C331 | 107.51 (8) |
C225—C224—C223 | 118.13 (18) | C321—P3—Ag1 | 119.94 (6) |
C225—C224—C227 | 121.50 (19) | C311—P3—Ag1 | 112.33 (6) |
C223—C224—C227 | 120.35 (19) | C331—P3—Ag1 | 110.75 (6) |
C224—C225—C226 | 120.95 (18) | P1—Ag1—P2 | 111.460 (16) |
C224—C225—H225 | 119.5 | P1—Ag1—P3 | 114.405 (17) |
C226—C225—H225 | 119.5 | P2—Ag1—P3 | 112.781 (17) |
C225—C226—C221 | 120.69 (18) | P1—Ag1—I1 | 103.853 (11) |
C225—C226—H226 | 119.7 | P2—Ag1—I1 | 101.373 (12) |
C221—C226—H226 | 119.7 | P3—Ag1—I1 | 111.844 (12) |
C116—C111—C112—C113 | 2.3 (3) | C337—C334—C335—C336 | −178.68 (19) |
P1—C111—C112—C113 | −176.83 (15) | C334—C335—C336—C331 | −1.6 (3) |
C111—C112—C113—C114 | 0.1 (3) | C332—C331—C336—C335 | 1.5 (3) |
C112—C113—C114—C115 | −1.7 (3) | P3—C331—C336—C335 | 172.80 (14) |
C112—C113—C114—C117 | 178.59 (19) | C132—C131—P1—C111 | 136.81 (15) |
C113—C114—C115—C116 | 1.0 (3) | C136—C131—P1—C111 | −48.58 (16) |
C117—C114—C115—C116 | −179.32 (19) | C132—C131—P1—C121 | 27.64 (17) |
C114—C115—C116—C111 | 1.4 (3) | C136—C131—P1—C121 | −157.75 (14) |
C112—C111—C116—C115 | −3.0 (3) | C132—C131—P1—Ag1 | −98.69 (15) |
P1—C111—C116—C115 | 176.14 (15) | C136—C131—P1—Ag1 | 75.91 (15) |
C126—C121—C122—C123 | −1.0 (3) | C116—C111—P1—C131 | 146.23 (15) |
P1—C121—C122—C123 | 179.75 (15) | C112—C111—P1—C131 | −34.64 (17) |
C121—C122—C123—C124 | −0.6 (3) | C116—C111—P1—C121 | −106.83 (15) |
C122—C123—C124—C125 | 1.9 (3) | C112—C111—P1—C121 | 72.29 (17) |
C122—C123—C124—C127 | −179.15 (19) | C116—C111—P1—Ag1 | 22.24 (16) |
C123—C124—C125—C126 | −1.5 (3) | C112—C111—P1—Ag1 | −158.64 (14) |
C127—C124—C125—C126 | 179.5 (2) | C126—C121—P1—C131 | −113.80 (15) |
C122—C121—C126—C125 | 1.3 (3) | C122—C121—P1—C131 | 65.46 (17) |
P1—C121—C126—C125 | −179.35 (15) | C126—C121—P1—C111 | 139.22 (15) |
C124—C125—C126—C121 | −0.1 (3) | C122—C121—P1—C111 | −41.51 (17) |
C136—C131—C132—C133 | 1.6 (3) | C126—C121—P1—Ag1 | 11.05 (17) |
P1—C131—C132—C133 | 176.21 (14) | C122—C121—P1—Ag1 | −169.68 (13) |
C131—C132—C133—C134 | 0.3 (3) | C232—C231—P2—C211 | 22.59 (17) |
C132—C133—C134—C135 | −1.4 (3) | C236—C231—P2—C211 | −167.51 (15) |
C132—C133—C134—C137 | 177.96 (19) | C232—C231—P2—C221 | 130.84 (15) |
C133—C134—C135—C136 | 0.7 (3) | C236—C231—P2—C221 | −59.26 (16) |
C137—C134—C135—C136 | −178.68 (19) | C232—C231—P2—Ag1 | −105.43 (15) |
C134—C135—C136—C131 | 1.1 (3) | C236—C231—P2—Ag1 | 64.47 (15) |
C132—C131—C136—C135 | −2.3 (3) | C216—C211—P2—C231 | −100.58 (15) |
P1—C131—C136—C135 | −177.08 (14) | C212—C211—P2—C231 | 74.82 (18) |
C216—C211—C212—C213 | −1.5 (3) | C216—C211—P2—C221 | 149.09 (14) |
P2—C211—C212—C213 | −176.84 (17) | C212—C211—P2—C221 | −35.51 (18) |
C211—C212—C213—C214 | 0.7 (3) | C216—C211—P2—Ag1 | 25.04 (16) |
C212—C213—C214—C215 | 1.4 (3) | C212—C211—P2—Ag1 | −159.56 (14) |
C212—C213—C214—C217 | −176.7 (2) | C222—C221—P2—C231 | −28.79 (18) |
C213—C214—C215—C216 | −2.8 (3) | C226—C221—P2—C231 | 154.99 (14) |
C217—C214—C215—C216 | 175.30 (18) | C222—C221—P2—C211 | 78.14 (17) |
C212—C211—C216—C215 | 0.1 (3) | C226—C221—P2—C211 | −98.08 (15) |
P2—C211—C216—C215 | 175.67 (14) | C222—C221—P2—Ag1 | −153.96 (14) |
C214—C215—C216—C211 | 2.1 (3) | C226—C221—P2—Ag1 | 29.82 (15) |
C226—C221—C222—C223 | 1.9 (3) | C326—C321—P3—C311 | −150.71 (15) |
P2—C221—C222—C223 | −174.24 (14) | C322—C321—P3—C311 | 35.87 (17) |
C221—C222—C223—C224 | −1.2 (3) | C326—C321—P3—C331 | 97.83 (15) |
C222—C223—C224—C225 | −0.5 (3) | C322—C321—P3—C331 | −75.58 (17) |
C222—C223—C224—C227 | 178.14 (19) | C326—C321—P3—Ag1 | −24.79 (17) |
C223—C224—C225—C226 | 1.5 (3) | C322—C321—P3—Ag1 | 161.80 (13) |
C227—C224—C225—C226 | −177.13 (19) | C312—C311—P3—C321 | −138.15 (16) |
C224—C225—C226—C221 | −0.8 (3) | C316—C311—P3—C321 | 51.19 (15) |
C222—C221—C226—C225 | −0.9 (3) | C312—C311—P3—C331 | −30.89 (18) |
P2—C221—C226—C225 | 175.52 (14) | C316—C311—P3—C331 | 158.45 (14) |
C236—C231—C232—C233 | −0.2 (3) | C312—C311—P3—Ag1 | 91.19 (15) |
P2—C231—C232—C233 | 169.81 (15) | C316—C311—P3—Ag1 | −79.46 (14) |
C231—C232—C233—C234 | −0.1 (3) | C332—C331—P3—C321 | −13.82 (17) |
C232—C233—C234—C235 | 1.0 (3) | C336—C331—P3—C321 | 175.28 (15) |
C232—C233—C234—C237 | −178.65 (19) | C332—C331—P3—C311 | −122.07 (16) |
C233—C234—C235—C236 | −1.6 (3) | C336—C331—P3—C311 | 67.03 (16) |
C237—C234—C235—C236 | 178.02 (18) | C332—C331—P3—Ag1 | 114.87 (15) |
C234—C235—C236—C231 | 1.4 (3) | C336—C331—P3—Ag1 | −56.02 (16) |
C232—C231—C236—C235 | −0.4 (3) | C131—P1—Ag1—P2 | 43.85 (6) |
P2—C231—C236—C235 | −170.61 (15) | C111—P1—Ag1—P2 | 161.57 (6) |
C316—C311—C312—C313 | 2.1 (3) | C121—P1—Ag1—P2 | −74.94 (7) |
P3—C311—C312—C313 | −168.50 (14) | C131—P1—Ag1—P3 | 173.29 (6) |
C311—C312—C313—C314 | −0.7 (3) | C111—P1—Ag1—P3 | −68.99 (7) |
C312—C313—C314—C315 | −1.5 (3) | C121—P1—Ag1—P3 | 54.50 (7) |
C312—C313—C314—C317 | 176.52 (18) | C131—P1—Ag1—I1 | −64.52 (6) |
C313—C314—C315—C316 | 2.3 (3) | C111—P1—Ag1—I1 | 53.20 (6) |
C317—C314—C315—C316 | −175.70 (18) | C121—P1—Ag1—I1 | 176.69 (6) |
C314—C315—C316—C311 | −0.9 (3) | C231—P2—Ag1—P1 | 49.17 (7) |
C312—C311—C316—C315 | −1.3 (3) | C211—P2—Ag1—P1 | −70.16 (7) |
P3—C311—C316—C315 | 169.89 (14) | C221—P2—Ag1—P1 | 169.94 (6) |
C326—C321—C322—C323 | −0.7 (3) | C231—P2—Ag1—P3 | −81.12 (7) |
P3—C321—C322—C323 | 172.75 (14) | C211—P2—Ag1—P3 | 159.56 (7) |
C321—C322—C323—C324 | −0.4 (3) | C221—P2—Ag1—P3 | 39.65 (6) |
C322—C323—C324—C325 | 1.1 (3) | C231—P2—Ag1—I1 | 159.14 (6) |
C322—C323—C324—C327 | −179.13 (18) | C211—P2—Ag1—I1 | 39.81 (7) |
C323—C324—C325—C326 | −0.7 (3) | C221—P2—Ag1—I1 | −80.09 (6) |
C327—C324—C325—C326 | 179.55 (18) | C321—P3—Ag1—P1 | 143.72 (7) |
C324—C325—C326—C321 | −0.4 (3) | C311—P3—Ag1—P1 | −94.69 (6) |
C322—C321—C326—C325 | 1.1 (3) | C331—P3—Ag1—P1 | 25.53 (7) |
P3—C321—C326—C325 | −172.57 (14) | C321—P3—Ag1—P2 | −87.50 (7) |
C336—C331—C332—C333 | −1.0 (3) | C311—P3—Ag1—P2 | 34.08 (7) |
P3—C331—C332—C333 | −172.06 (15) | C331—P3—Ag1—P2 | 154.31 (6) |
C331—C332—C333—C334 | 0.5 (3) | C321—P3—Ag1—I1 | 26.00 (7) |
C332—C333—C334—C335 | −0.5 (3) | C311—P3—Ag1—I1 | 147.59 (6) |
C332—C333—C334—C337 | 179.3 (2) | C331—P3—Ag1—I1 | −92.19 (6) |
C333—C334—C335—C336 | 1.1 (3) |
Experimental details
Crystal data | |
Chemical formula | C63H63AgIP3 |
Mr | 1147.82 |
Crystal system, space group | Monoclinic, C2/c |
Temperature (K) | 100 |
a, b, c (Å) | 22.745 (3), 11.0100 (12), 44.797 (5) |
β (°) | 103.007 (5) |
V (Å3) | 10930 (2) |
Z | 8 |
Radiation type | Mo Kα |
µ (mm−1) | 1.06 |
Crystal size (mm) | 0.26 × 0.2 × 0.17 |
Data collection | |
Diffractometer | CCD area detector diffractometer |
Absorption correction | Multi-scan SADABS (Bruker, 2004) |
Tmin, Tmax | 0.770, 0.840 |
No. of measured, independent and observed [I > 2σ(I)] reflections | 88005, 13655, 12118 |
Rint | 0.033 |
(sin θ/λ)max (Å−1) | 0.669 |
Refinement | |
R[F2 > 2σ(F2)], wR(F2), S | 0.026, 0.058, 1.07 |
No. of reflections | 13655 |
No. of parameters | 623 |
H-atom treatment | H-atom parameters constrained |
w = 1/[σ2(Fo2) + (0.0182P)2 + 18.1054P] where P = (Fo2 + 2Fc2)/3 | |
Δρmax, Δρmin (e Å−3) | 0.43, −0.50 |
Computer programs: APEX2 (Bruker, 2005), SAINT-Plus (Bruker, 2004), SHELXS97 (Sheldrick, 1997), SHELXL97 (Sheldrick, 1997), DIAMOND 3.0c (Brandenburg & Putz, 2004), WinGX (Farrugia, 1999).
See manuscript