Reaction of silver(I) salts with three equivalents of tri-p-tolylphosphine in CH3CN resulted in a series of isomorphous complexes [AgX{P(4-MeC6H4)3}3] (X = Br, SCN, ClO4). These complexes all crystallize in the orthorhombic space group Pna21. The complexes with X = Br, SCN are distorted tetrahedral around the silver(I) atom, whereas the ClO4- complex is distorted trigonal planar around the silver. The new complexes are compared with each other using r.m.s. overlay calculations as well as half-normal probability plot analysis and with the previously reported isomorphous chloride, bromide as well as the non-isomorphous iodide complexes.
Supporting information
CCDC references: 760236; 760237; 760238
Data collection: Apex2 (Bruker, 2005) for (II); APEX2 (Bruker, 2005) for (III). For all compounds, cell refinement: SAINT-Plus (Bruker, 2004). Data reduction: SAINT-Plus and XPREP (Bruker, 2004) for (I), (III); SAINT-Plus and XPREP (Bruker 2004) for (II). Program(s) used to solve structure: SHELXL97 (Sheldrick, 1997) for (I), (III); SHELXS97 (Sheldrick, 1997) for (II). Program(s) used to refine structure: SIR97 (Altomare et al., 1999) for (I); SHELXL97 (Sheldrick, 1997) for (II); SHELXS97 (Sheldrick, 1997) for (III). For all compounds, molecular graphics: DIAMOND 3.0c (Brandenburg & Putz, 2004); software used to prepare material for publication: WinGX (Farrugia, 1999).
Crystal data top
2(C63H63AgBrP3)·C3H6N | Dx = 1.345 Mg m−3 |
Mr = 2257.72 | Mo Kα radiation, λ = 0.71069 Å |
Orthorhombic, Pna21 | Cell parameters from 5664 reflections |
a = 20.5740 (5) Å | θ = 1.3–28.4° |
b = 25.5930 (8) Å | µ = 1.21 mm−1 |
c = 10.5860 (7) Å | T = 100 K |
V = 5574.1 (4) Å3 | Cuboid, colourless |
Z = 2 | 0.44 × 0.21 × 0.18 mm |
F(000) = 2360 | |
Data collection top
Bruker X8 ApexII 4K Kappa CCD diffractometer | 9587 reflections with I > 2σ(I) |
ω and φ scans | Rint = 0.066 |
Absorption correction: multi-scan SADABS (Bruker, 2004) | θmax = 28.4°, θmin = 1.3° |
Tmin = 0.619, Tmax = 0.812 | h = −27→25 |
42533 measured reflections | k = −34→34 |
12171 independent reflections | l = −11→14 |
Refinement top
Refinement on F2 | H-atom parameters constrained |
Least-squares matrix: full | w = 1/[σ2(Fo2) + (0.0243P)2 + 0.9591P] where P = (Fo2 + 2Fc2)/3 |
R[F2 > 2σ(F2)] = 0.043 | (Δ/σ)max = 0.015 |
wR(F2) = 0.095 | Δρmax = 0.53 e Å−3 |
S = 1.06 | Δρmin = −0.59 e Å−3 |
12171 reflections | Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881 |
650 parameters | Absolute structure parameter: 0.003 (7) |
3 restraints | |
Special details top
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. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | Occ. (<1) |
P1 | 0.77429 (5) | 0.48169 (3) | 0.70519 (10) | 0.0157 (2) | |
P2 | 0.82915 (5) | 0.32153 (4) | 0.73369 (10) | 0.0166 (2) | |
P3 | 0.63468 (5) | 0.35400 (3) | 0.69930 (10) | 0.0152 (2) | |
Br1 | 0.74092 (2) | 0.390378 (15) | 0.39854 (4) | 0.02529 (11) | |
N01 | 0.4641 (4) | 0.1959 (3) | 0.1851 (7) | 0.034 (2) | 0.5 |
C02 | 0.4052 (4) | 0.1262 (3) | 0.3200 (7) | 0.091 (3) | |
H02A | 0.4093 | 0.0922 | 0.278 | 0.136* | |
H02B | 0.3591 | 0.1352 | 0.3284 | 0.136* | |
H02C | 0.4251 | 0.1244 | 0.4039 | 0.136* | |
Ag1 | 0.748095 (15) | 0.388351 (9) | 0.65604 (3) | 0.01535 (7) | |
C01 | 0.4388 (4) | 0.1669 (3) | 0.2432 (8) | 0.0185 (17) | 0.5 |
C111 | 0.72088 (19) | 0.53008 (13) | 0.6331 (4) | 0.0159 (8) | |
C112 | 0.7432 (2) | 0.57786 (15) | 0.5871 (4) | 0.0218 (9) | |
H112 | 0.7884 | 0.5854 | 0.5874 | 0.026* | |
C113 | 0.6992 (2) | 0.61445 (14) | 0.5407 (4) | 0.0241 (9) | |
H113 | 0.715 | 0.6467 | 0.5083 | 0.029* | |
C114 | 0.6335 (2) | 0.60498 (13) | 0.5409 (4) | 0.0227 (9) | |
C115 | 0.6118 (2) | 0.55748 (15) | 0.5869 (4) | 0.0286 (11) | |
H115 | 0.5665 | 0.5501 | 0.5875 | 0.034* | |
C116 | 0.6549 (2) | 0.52055 (15) | 0.6318 (4) | 0.0281 (11) | |
H116 | 0.6389 | 0.4881 | 0.6624 | 0.034* | |
C117 | 0.5871 (2) | 0.64555 (16) | 0.4937 (5) | 0.0342 (12) | |
H11A | 0.6045 | 0.6804 | 0.5116 | 0.051* | |
H11B | 0.5451 | 0.6414 | 0.5364 | 0.051* | |
H11C | 0.5812 | 0.6414 | 0.4024 | 0.051* | |
C121 | 0.85433 (18) | 0.50313 (12) | 0.6536 (4) | 0.0183 (8) | |
C122 | 0.8972 (2) | 0.53060 (14) | 0.7295 (4) | 0.0239 (9) | |
H122 | 0.8846 | 0.5396 | 0.813 | 0.029* | |
C123 | 0.9581 (2) | 0.54517 (14) | 0.6865 (4) | 0.0244 (10) | |
H123 | 0.9866 | 0.5638 | 0.741 | 0.029* | |
C124 | 0.9781 (2) | 0.53296 (15) | 0.5647 (4) | 0.0240 (10) | |
C125 | 0.9348 (2) | 0.50619 (15) | 0.4867 (4) | 0.0253 (10) | |
H125 | 0.9471 | 0.4981 | 0.4025 | 0.03* | |
C126 | 0.87468 (19) | 0.49142 (13) | 0.5294 (4) | 0.0211 (8) | |
H126 | 0.8462 | 0.473 | 0.4746 | 0.025* | |
C127 | 1.0449 (2) | 0.54764 (16) | 0.5194 (5) | 0.0316 (10) | |
H12A | 1.0545 | 0.5837 | 0.5444 | 0.047* | |
H12B | 1.0468 | 0.5447 | 0.4272 | 0.047* | |
H12C | 1.0771 | 0.5241 | 0.5571 | 0.047* | |
C131 | 0.77053 (19) | 0.49982 (14) | 0.8724 (4) | 0.0169 (9) | |
C132 | 0.7781 (2) | 0.46138 (15) | 0.9633 (4) | 0.0189 (9) | |
H132 | 0.789 | 0.4269 | 0.938 | 0.023* | |
C133 | 0.7701 (2) | 0.47250 (16) | 1.0906 (4) | 0.0223 (10) | |
H133 | 0.7757 | 0.4455 | 1.1512 | 0.027* | |
C134 | 0.7538 (2) | 0.52260 (15) | 1.1309 (4) | 0.0186 (9) | |
C135 | 0.7485 (2) | 0.56142 (14) | 1.0393 (5) | 0.0228 (9) | |
H135 | 0.7391 | 0.5962 | 1.0646 | 0.027* | |
C136 | 0.75639 (19) | 0.55054 (14) | 0.9129 (4) | 0.0217 (9) | |
H136 | 0.7522 | 0.5778 | 0.8525 | 0.026* | |
C137 | 0.7396 (2) | 0.5345 (2) | 1.2678 (4) | 0.0319 (12) | |
H13A | 0.7071 | 0.5098 | 1.2997 | 0.048* | |
H13B | 0.7229 | 0.5702 | 1.2753 | 0.048* | |
H13C | 0.7797 | 0.5311 | 1.3173 | 0.048* | |
C211 | 0.84400 (19) | 0.26558 (14) | 0.6306 (4) | 0.0169 (9) | |
C212 | 0.86574 (19) | 0.21784 (13) | 0.6754 (4) | 0.0217 (9) | |
H212 | 0.871 | 0.2126 | 0.7636 | 0.026* | |
C213 | 0.8798 (2) | 0.17765 (16) | 0.5916 (4) | 0.0236 (10) | |
H213 | 0.8941 | 0.1449 | 0.6236 | 0.028* | |
C214 | 0.8734 (2) | 0.18437 (15) | 0.4620 (4) | 0.0221 (10) | |
C215 | 0.8512 (2) | 0.23208 (15) | 0.4185 (4) | 0.0245 (10) | |
H215 | 0.8457 | 0.2373 | 0.3303 | 0.029* | |
C216 | 0.8368 (2) | 0.27245 (15) | 0.5014 (4) | 0.0246 (10) | |
H216 | 0.822 | 0.305 | 0.4694 | 0.03* | |
C217 | 0.8883 (2) | 0.14074 (15) | 0.3704 (4) | 0.0282 (11) | |
H21A | 0.8658 | 0.1473 | 0.2903 | 0.042* | |
H21B | 0.8736 | 0.1074 | 0.4059 | 0.042* | |
H21C | 0.9353 | 0.1392 | 0.3554 | 0.042* | |
C221 | 0.79925 (19) | 0.29306 (13) | 0.8807 (4) | 0.0193 (9) | |
C222 | 0.8146 (2) | 0.31365 (15) | 0.9988 (4) | 0.0261 (10) | |
H222 | 0.8461 | 0.3407 | 1.0053 | 0.031* | |
C223 | 0.7847 (3) | 0.29509 (17) | 1.1061 (4) | 0.0324 (12) | |
H223 | 0.7959 | 0.3096 | 1.1858 | 0.039* | |
C224 | 0.7386 (2) | 0.25576 (17) | 1.1004 (4) | 0.0282 (11) | |
C225 | 0.7226 (2) | 0.23623 (16) | 0.9832 (4) | 0.0262 (10) | |
H225 | 0.6903 | 0.2098 | 0.9772 | 0.031* | |
C226 | 0.7519 (2) | 0.25401 (14) | 0.8745 (4) | 0.0220 (9) | |
H226 | 0.74 | 0.2397 | 0.7951 | 0.026* | |
C227 | 0.7078 (3) | 0.23477 (18) | 1.2196 (5) | 0.0429 (14) | |
H22A | 0.6613 | 0.2289 | 1.2052 | 0.064* | |
H22B | 0.7135 | 0.2601 | 1.2882 | 0.064* | |
H22C | 0.7286 | 0.2017 | 1.2429 | 0.064* | |
C231 | 0.9128 (2) | 0.34194 (14) | 0.7674 (4) | 0.0169 (9) | |
C232 | 0.9544 (2) | 0.31648 (15) | 0.8494 (4) | 0.0234 (10) | |
H232 | 0.9389 | 0.2882 | 0.8991 | 0.028* | |
C233 | 1.0181 (2) | 0.33188 (15) | 0.8592 (4) | 0.0257 (10) | |
H233 | 1.0456 | 0.3145 | 0.9178 | 0.031* | |
C234 | 1.0436 (2) | 0.37201 (16) | 0.7864 (4) | 0.0230 (10) | |
C235 | 1.0014 (2) | 0.39762 (14) | 0.7055 (4) | 0.0245 (10) | |
H235 | 1.0171 | 0.4257 | 0.6554 | 0.029* | |
C236 | 0.9367 (2) | 0.38319 (13) | 0.6960 (4) | 0.0203 (9) | |
H236 | 0.9086 | 0.4016 | 0.6404 | 0.024* | |
C237 | 1.1137 (2) | 0.38566 (18) | 0.7925 (5) | 0.0342 (12) | |
H23A | 1.1395 | 0.3572 | 0.7561 | 0.051* | |
H23B | 1.1264 | 0.391 | 0.8808 | 0.051* | |
H23C | 1.1215 | 0.4178 | 0.7446 | 0.051* | |
C311 | 0.56772 (17) | 0.39657 (12) | 0.6519 (4) | 0.0166 (8) | |
C312 | 0.5208 (2) | 0.41489 (14) | 0.7348 (4) | 0.0204 (9) | |
H312 | 0.5218 | 0.4043 | 0.8208 | 0.025* | |
C313 | 0.47228 (19) | 0.44853 (13) | 0.6938 (4) | 0.0234 (10) | |
H313 | 0.4405 | 0.4606 | 0.752 | 0.028* | |
C314 | 0.4697 (2) | 0.46476 (14) | 0.5690 (4) | 0.0244 (11) | |
C315 | 0.5170 (2) | 0.44651 (15) | 0.4874 (4) | 0.0264 (10) | |
H315 | 0.516 | 0.4573 | 0.4016 | 0.032* | |
C316 | 0.56573 (19) | 0.41311 (13) | 0.5263 (5) | 0.0222 (8) | |
H316 | 0.5977 | 0.4014 | 0.468 | 0.027* | |
C317 | 0.4182 (2) | 0.50179 (15) | 0.5246 (6) | 0.0406 (12) | |
H31A | 0.4322 | 0.5378 | 0.5402 | 0.061* | |
H31B | 0.3777 | 0.495 | 0.5705 | 0.061* | |
H31C | 0.4109 | 0.4968 | 0.4339 | 0.061* | |
C321 | 0.61573 (19) | 0.29391 (13) | 0.6154 (3) | 0.0154 (8) | |
C322 | 0.5523 (2) | 0.27694 (15) | 0.5915 (4) | 0.0198 (9) | |
H322 | 0.5165 | 0.2981 | 0.6161 | 0.024* | |
C323 | 0.5413 (2) | 0.22942 (14) | 0.5320 (4) | 0.0243 (9) | |
H323 | 0.498 | 0.2183 | 0.5165 | 0.029* | |
C324 | 0.5926 (2) | 0.19803 (14) | 0.4950 (4) | 0.0241 (10) | |
C325 | 0.6551 (2) | 0.21497 (13) | 0.5187 (4) | 0.0231 (9) | |
H325 | 0.6906 | 0.1933 | 0.4956 | 0.028* | |
C326 | 0.6672 (2) | 0.26251 (14) | 0.5752 (4) | 0.0193 (9) | |
H326 | 0.7107 | 0.2739 | 0.5868 | 0.023* | |
C327 | 0.5819 (3) | 0.14704 (16) | 0.4266 (4) | 0.0393 (13) | |
H32A | 0.5375 | 0.1347 | 0.442 | 0.059* | |
H32B | 0.613 | 0.121 | 0.4575 | 0.059* | |
H32C | 0.5883 | 0.1523 | 0.3357 | 0.059* | |
C331 | 0.6165 (2) | 0.33917 (13) | 0.8646 (4) | 0.0171 (9) | |
C332 | 0.57429 (18) | 0.29970 (14) | 0.9029 (4) | 0.0196 (8) | |
H332 | 0.5545 | 0.2777 | 0.8416 | 0.024* | |
C333 | 0.56095 (19) | 0.29229 (13) | 1.0304 (4) | 0.0213 (8) | |
H333 | 0.5321 | 0.2652 | 1.055 | 0.026* | |
C334 | 0.5889 (2) | 0.32374 (15) | 1.1225 (4) | 0.0206 (9) | |
C335 | 0.6322 (2) | 0.36221 (16) | 1.0834 (4) | 0.0240 (10) | |
H335 | 0.6529 | 0.3836 | 1.1448 | 0.029* | |
C336 | 0.6459 (2) | 0.36987 (15) | 0.9569 (4) | 0.0200 (9) | |
H336 | 0.6756 | 0.3964 | 0.9326 | 0.024* | |
C337 | 0.5730 (3) | 0.31681 (19) | 1.2600 (4) | 0.0335 (12) | |
H33A | 0.6126 | 0.321 | 1.3103 | 0.05* | |
H33B | 0.555 | 0.2818 | 1.2736 | 0.05* | |
H33C | 0.541 | 0.3431 | 1.2856 | 0.05* | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
P1 | 0.0202 (5) | 0.0131 (4) | 0.0139 (5) | −0.0007 (4) | 0.0020 (4) | −0.0009 (4) |
P2 | 0.0202 (6) | 0.0155 (4) | 0.0139 (6) | 0.0032 (4) | −0.0022 (5) | 0.0003 (4) |
P3 | 0.0182 (5) | 0.0138 (4) | 0.0136 (5) | 0.0005 (4) | −0.0013 (4) | 0.0005 (4) |
Br1 | 0.0394 (3) | 0.0242 (2) | 0.0123 (2) | 0.00296 (18) | −0.0013 (2) | 0.00124 (18) |
N01 | 0.043 (5) | 0.050 (5) | 0.011 (4) | −0.018 (4) | 0.000 (4) | 0.007 (3) |
C02 | 0.062 (6) | 0.119 (7) | 0.091 (6) | 0.033 (5) | 0.020 (4) | 0.016 (5) |
Ag1 | 0.01949 (13) | 0.01283 (10) | 0.01371 (15) | 0.00060 (12) | −0.00083 (13) | 0.00019 (14) |
C01 | 0.014 (4) | 0.028 (4) | 0.014 (5) | −0.005 (3) | 0.003 (4) | 0.002 (3) |
C111 | 0.022 (2) | 0.0150 (16) | 0.011 (2) | −0.0021 (14) | 0.0021 (17) | −0.0026 (14) |
C112 | 0.023 (2) | 0.0205 (18) | 0.022 (2) | 0.0021 (17) | 0.0023 (18) | 0.0028 (16) |
C113 | 0.031 (2) | 0.0200 (17) | 0.021 (2) | 0.0009 (16) | 0.005 (2) | 0.0081 (18) |
C114 | 0.034 (2) | 0.0196 (17) | 0.015 (2) | 0.0038 (16) | −0.007 (2) | −0.0055 (17) |
C115 | 0.021 (3) | 0.023 (2) | 0.042 (3) | −0.0018 (18) | −0.010 (2) | −0.0017 (19) |
C116 | 0.030 (2) | 0.0188 (19) | 0.035 (3) | −0.0064 (17) | −0.003 (2) | 0.0014 (18) |
C117 | 0.037 (3) | 0.030 (2) | 0.036 (3) | 0.004 (2) | −0.007 (2) | 0.0056 (19) |
C121 | 0.022 (2) | 0.0139 (15) | 0.019 (2) | 0.0006 (14) | 0.004 (2) | 0.0019 (17) |
C122 | 0.025 (2) | 0.024 (2) | 0.022 (3) | 0.0018 (17) | 0.006 (2) | −0.0029 (17) |
C123 | 0.021 (2) | 0.0262 (19) | 0.026 (3) | −0.0024 (16) | 0.0048 (19) | −0.0017 (17) |
C124 | 0.021 (2) | 0.023 (2) | 0.029 (3) | 0.0036 (17) | 0.0056 (19) | 0.0084 (16) |
C125 | 0.032 (3) | 0.028 (2) | 0.016 (2) | 0.0057 (19) | 0.0076 (19) | 0.0033 (17) |
C126 | 0.025 (2) | 0.0193 (17) | 0.019 (2) | 0.0002 (15) | 0.001 (2) | 0.0005 (19) |
C127 | 0.025 (2) | 0.038 (2) | 0.032 (3) | 0.0012 (18) | 0.008 (2) | 0.006 (2) |
C131 | 0.017 (2) | 0.0201 (18) | 0.013 (2) | −0.0015 (15) | 0.0005 (17) | −0.0030 (15) |
C132 | 0.020 (2) | 0.0188 (18) | 0.018 (2) | −0.0033 (17) | −0.0002 (19) | −0.0002 (16) |
C133 | 0.021 (2) | 0.027 (2) | 0.019 (3) | −0.0015 (17) | −0.0020 (19) | 0.0048 (17) |
C134 | 0.0145 (19) | 0.0295 (19) | 0.012 (3) | −0.0041 (17) | 0.0040 (18) | −0.0051 (16) |
C135 | 0.027 (2) | 0.0219 (16) | 0.020 (2) | −0.0013 (16) | 0.001 (2) | −0.004 (2) |
C136 | 0.029 (2) | 0.0217 (18) | 0.015 (2) | −0.0012 (16) | 0.002 (2) | 0.0032 (17) |
C137 | 0.038 (3) | 0.041 (3) | 0.017 (3) | −0.006 (2) | 0.000 (2) | −0.0028 (19) |
C211 | 0.015 (2) | 0.0210 (18) | 0.015 (2) | −0.0001 (15) | 0.0013 (17) | −0.0023 (15) |
C212 | 0.023 (2) | 0.0215 (18) | 0.020 (3) | 0.0064 (15) | −0.0026 (19) | 0.0025 (16) |
C213 | 0.029 (3) | 0.018 (2) | 0.024 (3) | 0.0044 (18) | −0.002 (2) | 0.0014 (17) |
C214 | 0.016 (2) | 0.022 (2) | 0.028 (3) | 0.0022 (17) | 0.0013 (19) | −0.0075 (18) |
C215 | 0.031 (3) | 0.032 (2) | 0.010 (2) | 0.0060 (18) | −0.003 (2) | −0.0014 (17) |
C216 | 0.040 (3) | 0.0213 (19) | 0.013 (3) | 0.0099 (18) | 0.000 (2) | 0.0017 (16) |
C217 | 0.026 (3) | 0.029 (2) | 0.029 (3) | 0.0054 (19) | 0.002 (2) | −0.0083 (19) |
C221 | 0.023 (2) | 0.0166 (17) | 0.018 (2) | 0.0095 (15) | 0.0005 (19) | 0.0016 (16) |
C222 | 0.042 (3) | 0.0203 (19) | 0.016 (3) | 0.0085 (18) | −0.001 (2) | −0.0013 (15) |
C223 | 0.048 (3) | 0.033 (2) | 0.016 (3) | 0.019 (2) | 0.000 (2) | 0.0005 (18) |
C224 | 0.034 (3) | 0.030 (2) | 0.021 (3) | 0.019 (2) | 0.008 (2) | 0.0072 (18) |
C225 | 0.025 (2) | 0.028 (2) | 0.026 (3) | 0.0096 (19) | 0.005 (2) | 0.0100 (18) |
C226 | 0.024 (2) | 0.0202 (18) | 0.022 (3) | 0.0047 (17) | 0.000 (2) | 0.0009 (16) |
C227 | 0.056 (4) | 0.046 (3) | 0.027 (3) | 0.018 (3) | 0.008 (3) | 0.014 (2) |
C231 | 0.020 (2) | 0.0170 (19) | 0.014 (2) | 0.0012 (16) | −0.0008 (17) | −0.0030 (15) |
C232 | 0.027 (3) | 0.0160 (19) | 0.027 (3) | 0.0023 (17) | −0.006 (2) | 0.0049 (17) |
C233 | 0.024 (3) | 0.026 (2) | 0.027 (3) | 0.0035 (18) | −0.008 (2) | 0.0001 (18) |
C234 | 0.020 (2) | 0.024 (2) | 0.026 (3) | 0.0044 (17) | 0.0008 (18) | −0.0070 (17) |
C235 | 0.026 (2) | 0.0205 (18) | 0.027 (3) | 0.0013 (16) | 0.006 (2) | 0.0013 (17) |
C236 | 0.024 (2) | 0.0168 (17) | 0.020 (2) | 0.0038 (16) | 0.0011 (18) | 0.0012 (16) |
C237 | 0.026 (3) | 0.035 (3) | 0.042 (3) | −0.002 (2) | −0.002 (2) | −0.006 (2) |
C311 | 0.0139 (18) | 0.0115 (15) | 0.024 (2) | −0.0019 (12) | −0.002 (2) | −0.0004 (18) |
C312 | 0.021 (2) | 0.0192 (19) | 0.021 (2) | −0.0027 (16) | −0.0023 (19) | 0.0008 (17) |
C313 | 0.019 (2) | 0.0164 (17) | 0.035 (3) | 0.0000 (15) | 0.0039 (19) | −0.0014 (17) |
C314 | 0.019 (2) | 0.0120 (17) | 0.042 (3) | −0.0035 (16) | −0.005 (2) | 0.0010 (16) |
C315 | 0.032 (3) | 0.024 (2) | 0.022 (3) | −0.0041 (18) | −0.011 (2) | 0.0044 (16) |
C316 | 0.025 (2) | 0.0201 (17) | 0.022 (2) | 0.0013 (15) | −0.003 (2) | −0.004 (2) |
C317 | 0.027 (3) | 0.028 (2) | 0.067 (4) | 0.0056 (18) | −0.013 (3) | 0.018 (3) |
C321 | 0.021 (2) | 0.0161 (17) | 0.009 (2) | −0.0008 (15) | −0.0039 (16) | 0.0040 (13) |
C322 | 0.020 (2) | 0.0204 (19) | 0.019 (2) | −0.0038 (16) | −0.0012 (18) | 0.0030 (16) |
C323 | 0.028 (2) | 0.0285 (19) | 0.016 (2) | −0.0115 (16) | −0.002 (2) | −0.001 (2) |
C324 | 0.042 (3) | 0.0205 (19) | 0.010 (2) | −0.0066 (18) | 0.0031 (19) | −0.0004 (15) |
C325 | 0.038 (3) | 0.0163 (16) | 0.015 (2) | 0.0077 (16) | 0.008 (2) | −0.0023 (17) |
C326 | 0.027 (2) | 0.0191 (19) | 0.012 (2) | 0.0006 (17) | 0.0010 (18) | 0.0051 (15) |
C327 | 0.065 (4) | 0.027 (2) | 0.026 (3) | −0.014 (2) | 0.007 (3) | −0.0135 (19) |
C331 | 0.023 (2) | 0.0161 (17) | 0.012 (2) | 0.0031 (15) | −0.0016 (17) | −0.0019 (15) |
C332 | 0.021 (2) | 0.0207 (18) | 0.018 (2) | −0.0014 (15) | −0.002 (2) | −0.0007 (17) |
C333 | 0.026 (2) | 0.0204 (17) | 0.017 (2) | −0.0006 (15) | 0.004 (2) | 0.0044 (19) |
C334 | 0.023 (2) | 0.0216 (19) | 0.017 (3) | 0.0076 (16) | 0.0033 (18) | 0.0006 (16) |
C335 | 0.025 (3) | 0.025 (2) | 0.022 (3) | 0.0011 (19) | −0.005 (2) | −0.0062 (17) |
C336 | 0.023 (2) | 0.0177 (18) | 0.019 (3) | 0.0010 (16) | 0.0007 (18) | 0.0021 (16) |
C337 | 0.041 (3) | 0.041 (3) | 0.018 (3) | 0.005 (2) | 0.003 (2) | −0.006 (2) |
Geometric parameters (Å, º) top
P1—C121 | 1.820 (4) | C217—H21B | 0.98 |
P1—C111 | 1.823 (4) | C217—H21C | 0.98 |
P1—C131 | 1.832 (4) | C221—C222 | 1.393 (6) |
P1—Ag1 | 2.5034 (9) | C221—C226 | 1.397 (5) |
P2—C221 | 1.825 (4) | C222—C223 | 1.377 (6) |
P2—C211 | 1.826 (4) | C222—H222 | 0.95 |
P2—C231 | 1.834 (4) | C223—C224 | 1.384 (7) |
P2—Ag1 | 2.5261 (10) | C223—H223 | 0.95 |
P3—C321 | 1.818 (4) | C224—C225 | 1.378 (6) |
P3—C311 | 1.826 (4) | C224—C227 | 1.511 (6) |
P3—C331 | 1.829 (4) | C225—C226 | 1.376 (6) |
P3—Ag1 | 2.5353 (11) | C225—H225 | 0.95 |
Br1—Ag1 | 2.7304 (5) | C226—H226 | 0.95 |
N01—C01 | 1.095 (9) | C227—H22A | 0.98 |
C02—C01 | 1.492 (9) | C227—H22B | 0.98 |
C02—H02A | 0.98 | C227—H22C | 0.98 |
C02—H02B | 0.98 | C231—C232 | 1.382 (5) |
C02—H02C | 0.98 | C231—C236 | 1.388 (5) |
C111—C116 | 1.379 (5) | C232—C233 | 1.371 (6) |
C111—C112 | 1.394 (5) | C232—H232 | 0.95 |
C112—C113 | 1.391 (5) | C233—C234 | 1.388 (6) |
C112—H112 | 0.95 | C233—H233 | 0.95 |
C113—C114 | 1.374 (6) | C234—C235 | 1.385 (6) |
C113—H113 | 0.95 | C234—C237 | 1.486 (6) |
C114—C115 | 1.384 (5) | C235—C236 | 1.384 (6) |
C114—C117 | 1.497 (5) | C235—H235 | 0.95 |
C115—C116 | 1.381 (6) | C236—H236 | 0.95 |
C115—H115 | 0.95 | C237—H23A | 0.98 |
C116—H116 | 0.95 | C237—H23B | 0.98 |
C117—H11A | 0.98 | C237—H23C | 0.98 |
C117—H11B | 0.98 | C311—C312 | 1.386 (5) |
C117—H11C | 0.98 | C311—C316 | 1.396 (6) |
C121—C122 | 1.385 (6) | C312—C313 | 1.387 (5) |
C121—C126 | 1.412 (6) | C312—H312 | 0.95 |
C122—C123 | 1.384 (6) | C313—C314 | 1.387 (6) |
C122—H122 | 0.95 | C313—H313 | 0.95 |
C123—C124 | 1.389 (6) | C314—C315 | 1.383 (6) |
C123—H123 | 0.95 | C314—C317 | 1.498 (6) |
C124—C125 | 1.396 (6) | C315—C316 | 1.380 (5) |
C124—C127 | 1.504 (6) | C315—H315 | 0.95 |
C125—C126 | 1.370 (6) | C316—H316 | 0.95 |
C125—H125 | 0.95 | C317—H31A | 0.98 |
C126—H126 | 0.95 | C317—H31B | 0.98 |
C127—H12A | 0.98 | C317—H31C | 0.98 |
C127—H12B | 0.98 | C321—C326 | 1.395 (5) |
C127—H12C | 0.98 | C321—C322 | 1.399 (5) |
C131—C132 | 1.384 (5) | C322—C323 | 1.388 (5) |
C131—C136 | 1.397 (5) | C322—H322 | 0.95 |
C132—C133 | 1.388 (5) | C323—C324 | 1.382 (6) |
C132—H132 | 0.95 | C323—H323 | 0.95 |
C133—C134 | 1.392 (5) | C324—C325 | 1.380 (6) |
C133—H133 | 0.95 | C324—C327 | 1.509 (5) |
C134—C135 | 1.393 (6) | C325—C326 | 1.378 (5) |
C134—C137 | 1.509 (6) | C325—H325 | 0.95 |
C135—C136 | 1.376 (6) | C326—H326 | 0.95 |
C135—H135 | 0.95 | C327—H32A | 0.98 |
C136—H136 | 0.95 | C327—H32B | 0.98 |
C137—H13A | 0.98 | C327—H32C | 0.98 |
C137—H13B | 0.98 | C331—C336 | 1.391 (5) |
C137—H13C | 0.98 | C331—C332 | 1.393 (5) |
C211—C212 | 1.385 (5) | C332—C333 | 1.390 (6) |
C211—C216 | 1.387 (6) | C332—H332 | 0.95 |
C212—C213 | 1.389 (5) | C333—C334 | 1.389 (6) |
C212—H212 | 0.95 | C333—H333 | 0.95 |
C213—C214 | 1.389 (5) | C334—C335 | 1.391 (6) |
C213—H213 | 0.95 | C334—C337 | 1.502 (6) |
C214—C215 | 1.383 (6) | C335—C336 | 1.383 (6) |
C214—C217 | 1.511 (5) | C335—H335 | 0.95 |
C215—C216 | 1.388 (5) | C336—H336 | 0.95 |
C215—H215 | 0.95 | C337—H33A | 0.98 |
C216—H216 | 0.95 | C337—H33B | 0.98 |
C217—H21A | 0.98 | C337—H33C | 0.98 |
| | | |
C121—P1—C111 | 102.41 (17) | C214—C217—H21C | 109.5 |
C121—P1—C131 | 104.58 (19) | H21A—C217—H21C | 109.5 |
C111—P1—C131 | 101.95 (17) | H21B—C217—H21C | 109.5 |
C121—P1—Ag1 | 114.85 (12) | C222—C221—C226 | 118.1 (4) |
C111—P1—Ag1 | 115.56 (12) | C222—C221—P2 | 122.5 (3) |
C131—P1—Ag1 | 115.69 (12) | C226—C221—P2 | 118.7 (3) |
C221—P2—C211 | 104.67 (17) | C223—C222—C221 | 120.5 (4) |
C221—P2—C231 | 105.30 (19) | C223—C222—H222 | 119.7 |
C211—P2—C231 | 100.53 (17) | C221—C222—H222 | 119.7 |
C221—P2—Ag1 | 108.98 (12) | C222—C223—C224 | 121.4 (4) |
C211—P2—Ag1 | 116.53 (13) | C222—C223—H223 | 119.3 |
C231—P2—Ag1 | 119.34 (13) | C224—C223—H223 | 119.3 |
C321—P3—C311 | 102.05 (17) | C225—C224—C223 | 117.9 (4) |
C321—P3—C331 | 104.37 (17) | C225—C224—C227 | 121.5 (4) |
C311—P3—C331 | 103.44 (19) | C223—C224—C227 | 120.6 (4) |
C321—P3—Ag1 | 113.72 (14) | C226—C225—C224 | 121.8 (4) |
C311—P3—Ag1 | 115.96 (12) | C226—C225—H225 | 119.1 |
C331—P3—Ag1 | 115.63 (13) | C224—C225—H225 | 119.1 |
C01—C02—H02A | 109.5 | C225—C226—C221 | 120.2 (4) |
C01—C02—H02B | 109.5 | C225—C226—H226 | 119.9 |
H02A—C02—H02B | 109.5 | C221—C226—H226 | 119.9 |
C01—C02—H02C | 109.5 | C224—C227—H22A | 109.5 |
H02A—C02—H02C | 109.5 | C224—C227—H22B | 109.5 |
H02B—C02—H02C | 109.5 | H22A—C227—H22B | 109.5 |
P1—Ag1—P2 | 115.87 (4) | C224—C227—H22C | 109.5 |
P1—Ag1—P3 | 119.44 (3) | H22A—C227—H22C | 109.5 |
P2—Ag1—P3 | 108.30 (3) | H22B—C227—H22C | 109.5 |
P1—Ag1—Br1 | 101.59 (3) | C232—C231—C236 | 118.7 (4) |
P2—Ag1—Br1 | 111.92 (3) | C232—C231—P2 | 124.7 (3) |
P3—Ag1—Br1 | 97.88 (3) | C236—C231—P2 | 116.3 (3) |
N01—C01—C02 | 178.3 (10) | C233—C232—C231 | 120.3 (4) |
C116—C111—C112 | 118.4 (4) | C233—C232—H232 | 119.9 |
C116—C111—P1 | 118.5 (3) | C231—C232—H232 | 119.9 |
C112—C111—P1 | 122.9 (3) | C232—C233—C234 | 122.1 (4) |
C113—C112—C111 | 120.0 (4) | C232—C233—H233 | 118.9 |
C113—C112—H112 | 120 | C234—C233—H233 | 118.9 |
C111—C112—H112 | 120 | C235—C234—C233 | 117.2 (4) |
C114—C113—C112 | 121.4 (4) | C235—C234—C237 | 121.7 (4) |
C114—C113—H113 | 119.3 | C233—C234—C237 | 121.1 (4) |
C112—C113—H113 | 119.3 | C236—C235—C234 | 121.4 (4) |
C113—C114—C115 | 118.2 (4) | C236—C235—H235 | 119.3 |
C113—C114—C117 | 120.4 (4) | C234—C235—H235 | 119.3 |
C115—C114—C117 | 121.4 (4) | C235—C236—C231 | 120.2 (4) |
C116—C115—C114 | 121.0 (4) | C235—C236—H236 | 119.9 |
C116—C115—H115 | 119.5 | C231—C236—H236 | 119.9 |
C114—C115—H115 | 119.5 | C234—C237—H23A | 109.5 |
C111—C116—C115 | 121.0 (4) | C234—C237—H23B | 109.5 |
C111—C116—H116 | 119.5 | H23A—C237—H23B | 109.5 |
C115—C116—H116 | 119.5 | C234—C237—H23C | 109.5 |
C114—C117—H11A | 109.5 | H23A—C237—H23C | 109.5 |
C114—C117—H11B | 109.5 | H23B—C237—H23C | 109.5 |
H11A—C117—H11B | 109.5 | C312—C311—C316 | 118.7 (3) |
C114—C117—H11C | 109.5 | C312—C311—P3 | 123.6 (3) |
H11A—C117—H11C | 109.5 | C316—C311—P3 | 117.7 (3) |
H11B—C117—H11C | 109.5 | C311—C312—C313 | 120.9 (4) |
C122—C121—C126 | 117.3 (4) | C311—C312—H312 | 119.6 |
C122—C121—P1 | 123.8 (3) | C313—C312—H312 | 119.6 |
C126—C121—P1 | 118.9 (3) | C314—C313—C312 | 120.8 (4) |
C123—C122—C121 | 121.5 (4) | C314—C313—H313 | 119.6 |
C123—C122—H122 | 119.2 | C312—C313—H313 | 119.6 |
C121—C122—H122 | 119.2 | C315—C314—C313 | 117.8 (4) |
C122—C123—C124 | 120.8 (4) | C315—C314—C317 | 121.1 (4) |
C122—C123—H123 | 119.6 | C313—C314—C317 | 121.0 (4) |
C124—C123—H123 | 119.6 | C316—C315—C314 | 122.3 (4) |
C123—C124—C125 | 118.1 (4) | C316—C315—H315 | 118.9 |
C123—C124—C127 | 120.7 (4) | C314—C315—H315 | 118.9 |
C125—C124—C127 | 121.2 (4) | C315—C316—C311 | 119.6 (4) |
C126—C125—C124 | 121.1 (4) | C315—C316—H316 | 120.2 |
C126—C125—H125 | 119.5 | C311—C316—H316 | 120.2 |
C124—C125—H125 | 119.5 | C314—C317—H31A | 109.5 |
C125—C126—C121 | 121.1 (4) | C314—C317—H31B | 109.5 |
C125—C126—H126 | 119.4 | H31A—C317—H31B | 109.5 |
C121—C126—H126 | 119.4 | C314—C317—H31C | 109.5 |
C124—C127—H12A | 109.5 | H31A—C317—H31C | 109.5 |
C124—C127—H12B | 109.5 | H31B—C317—H31C | 109.5 |
H12A—C127—H12B | 109.5 | C326—C321—C322 | 118.3 (3) |
C124—C127—H12C | 109.5 | C326—C321—P3 | 118.3 (3) |
H12A—C127—H12C | 109.5 | C322—C321—P3 | 123.4 (3) |
H12B—C127—H12C | 109.5 | C323—C322—C321 | 120.4 (4) |
C132—C131—C136 | 118.1 (4) | C323—C322—H322 | 119.8 |
C132—C131—P1 | 119.1 (3) | C321—C322—H322 | 119.8 |
C136—C131—P1 | 122.7 (3) | C324—C323—C322 | 120.9 (4) |
C131—C132—C133 | 121.0 (4) | C324—C323—H323 | 119.5 |
C131—C132—H132 | 119.5 | C322—C323—H323 | 119.5 |
C133—C132—H132 | 119.5 | C325—C324—C323 | 118.5 (3) |
C132—C133—C134 | 121.0 (4) | C325—C324—C327 | 119.6 (4) |
C132—C133—H133 | 119.5 | C323—C324—C327 | 121.9 (4) |
C134—C133—H133 | 119.5 | C326—C325—C324 | 121.6 (4) |
C133—C134—C135 | 117.5 (4) | C326—C325—H325 | 119.2 |
C133—C134—C137 | 121.7 (4) | C324—C325—H325 | 119.2 |
C135—C134—C137 | 120.7 (4) | C325—C326—C321 | 120.2 (4) |
C136—C135—C134 | 121.6 (4) | C325—C326—H326 | 119.9 |
C136—C135—H135 | 119.2 | C321—C326—H326 | 119.9 |
C134—C135—H135 | 119.2 | C324—C327—H32A | 109.5 |
C135—C136—C131 | 120.7 (4) | C324—C327—H32B | 109.5 |
C135—C136—H136 | 119.7 | H32A—C327—H32B | 109.5 |
C131—C136—H136 | 119.7 | C324—C327—H32C | 109.5 |
C134—C137—H13A | 109.5 | H32A—C327—H32C | 109.5 |
C134—C137—H13B | 109.5 | H32B—C327—H32C | 109.5 |
H13A—C137—H13B | 109.5 | C336—C331—C332 | 118.4 (4) |
C134—C137—H13C | 109.5 | C336—C331—P3 | 117.8 (3) |
H13A—C137—H13C | 109.5 | C332—C331—P3 | 123.8 (3) |
H13B—C137—H13C | 109.5 | C333—C332—C331 | 120.3 (4) |
C212—C211—C216 | 119.0 (4) | C333—C332—H332 | 119.8 |
C212—C211—P2 | 122.7 (3) | C331—C332—H332 | 119.8 |
C216—C211—P2 | 118.2 (3) | C334—C333—C332 | 121.4 (4) |
C211—C212—C213 | 120.1 (4) | C334—C333—H333 | 119.3 |
C211—C212—H212 | 119.9 | C332—C333—H333 | 119.3 |
C213—C212—H212 | 119.9 | C333—C334—C335 | 117.8 (4) |
C214—C213—C212 | 121.3 (4) | C333—C334—C337 | 121.4 (4) |
C214—C213—H213 | 119.4 | C335—C334—C337 | 120.8 (4) |
C212—C213—H213 | 119.4 | C336—C335—C334 | 121.2 (4) |
C215—C214—C213 | 118.1 (4) | C336—C335—H335 | 119.4 |
C215—C214—C217 | 120.4 (4) | C334—C335—H335 | 119.4 |
C213—C214—C217 | 121.6 (4) | C335—C336—C331 | 120.8 (4) |
C214—C215—C216 | 121.1 (4) | C335—C336—H336 | 119.6 |
C214—C215—H215 | 119.4 | C331—C336—H336 | 119.6 |
C216—C215—H215 | 119.4 | C334—C337—H33A | 109.5 |
C211—C216—C215 | 120.4 (4) | C334—C337—H33B | 109.5 |
C211—C216—H216 | 119.8 | H33A—C337—H33B | 109.5 |
C215—C216—H216 | 119.8 | C334—C337—H33C | 109.5 |
C214—C217—H21A | 109.5 | H33A—C337—H33C | 109.5 |
C214—C217—H21B | 109.5 | H33B—C337—H33C | 109.5 |
H21A—C217—H21B | 109.5 | | |
| | | |
C121—P1—Ag1—P2 | 54.09 (16) | C213—C214—C215—C216 | 1.1 (7) |
C111—P1—Ag1—P2 | 173.03 (14) | C217—C214—C215—C216 | 179.6 (4) |
C131—P1—Ag1—P2 | −67.97 (15) | C212—C211—C216—C215 | 0.0 (6) |
C121—P1—Ag1—P3 | −173.51 (15) | P2—C211—C216—C215 | 176.2 (3) |
C111—P1—Ag1—P3 | −54.56 (15) | C214—C215—C216—C211 | −0.5 (7) |
C131—P1—Ag1—P3 | 64.44 (15) | C211—P2—C221—C222 | 143.9 (3) |
C121—P1—Ag1—Br1 | −67.45 (15) | C231—P2—C221—C222 | 38.3 (4) |
C111—P1—Ag1—Br1 | 51.49 (14) | Ag1—P2—C221—C222 | −90.8 (3) |
C131—P1—Ag1—Br1 | 170.49 (14) | C211—P2—C221—C226 | −45.6 (3) |
C221—P2—Ag1—P1 | 99.08 (14) | C231—P2—C221—C226 | −151.1 (3) |
C211—P2—Ag1—P1 | −142.82 (14) | Ag1—P2—C221—C226 | 79.8 (3) |
C231—P2—Ag1—P1 | −21.82 (15) | C226—C221—C222—C223 | 1.2 (6) |
C221—P2—Ag1—P3 | −38.28 (14) | P2—C221—C222—C223 | 171.8 (3) |
C211—P2—Ag1—P3 | 79.81 (14) | C221—C222—C223—C224 | −0.1 (6) |
C231—P2—Ag1—P3 | −159.19 (14) | C222—C223—C224—C225 | −1.2 (7) |
C221—P2—Ag1—Br1 | −145.07 (13) | C222—C223—C224—C227 | 178.1 (4) |
C211—P2—Ag1—Br1 | −26.98 (14) | C223—C224—C225—C226 | 1.4 (6) |
C231—P2—Ag1—Br1 | 94.02 (15) | C227—C224—C225—C226 | −177.9 (4) |
C321—P3—Ag1—P1 | 161.70 (13) | C224—C225—C226—C221 | −0.3 (6) |
C311—P3—Ag1—P1 | 43.83 (17) | C222—C221—C226—C225 | −1.0 (6) |
C331—P3—Ag1—P1 | −77.53 (13) | P2—C221—C226—C225 | −172.0 (3) |
C321—P3—Ag1—P2 | −62.71 (14) | C221—P2—C231—C232 | 33.0 (4) |
C311—P3—Ag1—P2 | 179.41 (16) | C211—P2—C231—C232 | −75.5 (4) |
C331—P3—Ag1—P2 | 58.06 (13) | Ag1—P2—C231—C232 | 155.7 (3) |
C321—P3—Ag1—Br1 | 53.57 (13) | C221—P2—C231—C236 | −153.0 (3) |
C311—P3—Ag1—Br1 | −64.30 (16) | C211—P2—C231—C236 | 98.5 (3) |
C331—P3—Ag1—Br1 | 174.34 (13) | Ag1—P2—C231—C236 | −30.2 (3) |
C121—P1—C111—C116 | 167.7 (3) | C236—C231—C232—C233 | −0.1 (6) |
C131—P1—C111—C116 | −84.2 (3) | P2—C231—C232—C233 | 173.8 (3) |
Ag1—P1—C111—C116 | 42.1 (4) | C231—C232—C233—C234 | −1.7 (6) |
C121—P1—C111—C112 | −16.9 (4) | C232—C233—C234—C235 | 2.3 (6) |
C131—P1—C111—C112 | 91.2 (4) | C232—C233—C234—C237 | −175.9 (4) |
Ag1—P1—C111—C112 | −142.5 (3) | C233—C234—C235—C236 | −1.1 (6) |
C116—C111—C112—C113 | −0.4 (6) | C237—C234—C235—C236 | 177.1 (4) |
P1—C111—C112—C113 | −175.8 (3) | C234—C235—C236—C231 | −0.6 (6) |
C111—C112—C113—C114 | 1.0 (7) | C232—C231—C236—C235 | 1.2 (6) |
C112—C113—C114—C115 | −0.9 (7) | P2—C231—C236—C235 | −173.2 (3) |
C112—C113—C114—C117 | 178.3 (4) | C321—P3—C311—C312 | 113.9 (3) |
C113—C114—C115—C116 | 0.2 (7) | C331—P3—C311—C312 | 5.8 (3) |
C117—C114—C115—C116 | −179.1 (4) | Ag1—P3—C311—C312 | −121.9 (3) |
C112—C111—C116—C115 | −0.4 (6) | C321—P3—C311—C316 | −68.9 (3) |
P1—C111—C116—C115 | 175.2 (3) | C331—P3—C311—C316 | −177.1 (3) |
C114—C115—C116—C111 | 0.5 (7) | Ag1—P3—C311—C316 | 55.3 (3) |
C111—P1—C121—C122 | 101.6 (3) | C316—C311—C312—C313 | 0.7 (5) |
C131—P1—C121—C122 | −4.5 (4) | P3—C311—C312—C313 | 177.9 (3) |
Ag1—P1—C121—C122 | −132.4 (3) | C311—C312—C313—C314 | −0.2 (6) |
C111—P1—C121—C126 | −78.5 (3) | C312—C313—C314—C315 | −0.2 (6) |
C131—P1—C121—C126 | 175.5 (3) | C312—C313—C314—C317 | −179.0 (4) |
Ag1—P1—C121—C126 | 47.6 (3) | C313—C314—C315—C316 | 0.1 (6) |
C126—C121—C122—C123 | −1.2 (5) | C317—C314—C315—C316 | 178.9 (4) |
P1—C121—C122—C123 | 178.8 (3) | C314—C315—C316—C311 | 0.4 (6) |
C121—C122—C123—C124 | 0.5 (6) | C312—C311—C316—C315 | −0.8 (5) |
C122—C123—C124—C125 | 0.8 (6) | P3—C311—C316—C315 | −178.1 (3) |
C122—C123—C124—C127 | −178.4 (4) | C311—P3—C321—C326 | 148.3 (3) |
C123—C124—C125—C126 | −1.2 (6) | C331—P3—C321—C326 | −104.2 (3) |
C127—C124—C125—C126 | 177.9 (4) | Ag1—P3—C321—C326 | 22.7 (3) |
C124—C125—C126—C121 | 0.5 (6) | C311—P3—C321—C322 | −33.1 (4) |
C122—C121—C126—C125 | 0.7 (5) | C331—P3—C321—C322 | 74.3 (3) |
P1—C121—C126—C125 | −179.2 (3) | Ag1—P3—C321—C322 | −158.8 (3) |
C121—P1—C131—C132 | −103.5 (3) | C326—C321—C322—C323 | 1.6 (6) |
C111—P1—C131—C132 | 150.1 (3) | P3—C321—C322—C323 | −177.0 (3) |
Ag1—P1—C131—C132 | 23.8 (4) | C321—C322—C323—C324 | −0.2 (6) |
C121—P1—C131—C136 | 80.4 (4) | C322—C323—C324—C325 | 0.1 (6) |
C111—P1—C131—C136 | −26.0 (4) | C322—C323—C324—C327 | −178.0 (4) |
Ag1—P1—C131—C136 | −152.2 (3) | C323—C324—C325—C326 | −1.5 (6) |
C136—C131—C132—C133 | 1.9 (6) | C327—C324—C325—C326 | 176.6 (4) |
P1—C131—C132—C133 | −174.4 (3) | C324—C325—C326—C321 | 3.0 (6) |
C131—C132—C133—C134 | 0.3 (7) | C322—C321—C326—C325 | −2.9 (5) |
C132—C133—C134—C135 | −2.4 (7) | P3—C321—C326—C325 | 175.7 (3) |
C132—C133—C134—C137 | 175.1 (4) | C321—P3—C331—C336 | 158.6 (3) |
C133—C134—C135—C136 | 2.5 (6) | C311—P3—C331—C336 | −95.0 (3) |
C137—C134—C135—C136 | −175.0 (4) | Ag1—P3—C331—C336 | 32.9 (3) |
C134—C135—C136—C131 | −0.4 (6) | C321—P3—C331—C332 | −22.6 (4) |
C132—C131—C136—C135 | −1.8 (6) | C311—P3—C331—C332 | 83.8 (3) |
P1—C131—C136—C135 | 174.3 (3) | Ag1—P3—C331—C332 | −148.3 (3) |
C221—P2—C211—C212 | −34.3 (4) | C336—C331—C332—C333 | 1.5 (6) |
C231—P2—C211—C212 | 74.8 (4) | P3—C331—C332—C333 | −177.3 (3) |
Ag1—P2—C211—C212 | −154.7 (3) | C331—C332—C333—C334 | 0.1 (6) |
C221—P2—C211—C216 | 149.7 (3) | C332—C333—C334—C335 | −1.7 (6) |
C231—P2—C211—C216 | −101.3 (3) | C332—C333—C334—C337 | 178.2 (4) |
Ag1—P2—C211—C216 | 29.3 (4) | C333—C334—C335—C336 | 1.6 (6) |
C216—C211—C212—C213 | −0.2 (6) | C337—C334—C335—C336 | −178.2 (4) |
P2—C211—C212—C213 | −176.2 (3) | C334—C335—C336—C331 | −0.1 (7) |
C211—C212—C213—C214 | 0.9 (7) | C332—C331—C336—C335 | −1.5 (6) |
C212—C213—C214—C215 | −1.3 (7) | P3—C331—C336—C335 | 177.3 (3) |
C212—C213—C214—C217 | −179.7 (4) | | |
Crystal data top
2(C64H63AgNP3S)·O | Dx = 1.302 Mg m−3 |
Mr = 2174.02 | Mo Kα radiation, λ = 0.71069 Å |
Orthorhombic, Pna21 | Cell parameters from 9550 reflections |
a = 20.134 (5) Å | θ = 1.3–28.3° |
b = 25.8990 (6) Å | µ = 0.53 mm−1 |
c = 10.6360 (2) Å | T = 100 K |
V = 5546.1 (14) Å3 | Cuboid, colourless |
Z = 2 | 0.36 × 0.16 × 0.13 mm |
F(000) = 2264 | |
Data collection top
Bruker X8 ApexII 4K Kappa CCD diffractometer | 11753 reflections with I > 2σ(I) |
ω and φ scans | Rint = 0.051 |
Absorption correction: multi-scan SADABS (Bruker, 2004) | θmax = 28.3°, θmin = 1.3° |
Tmin = 0.832, Tmax = 0.934 | h = −26→26 |
77821 measured reflections | k = −34→34 |
13669 independent reflections | l = −13→14 |
Refinement top
Refinement on F2 | H-atom parameters constrained |
Least-squares matrix: full | w = 1/[σ2(Fo2) + (0.0342P)2 + 0.7575P] where P = (Fo2 + 2Fc2)/3 |
R[F2 > 2σ(F2)] = 0.034 | (Δ/σ)max = 0.003 |
wR(F2) = 0.074 | Δρmax = 0.75 e Å−3 |
S = 1.04 | Δρmin = −0.55 e Å−3 |
13669 reflections | Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881 |
649 parameters | Absolute structure parameter: −0.029 (14) |
1 restraint | |
Special details top
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. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | Occ. (<1) |
C1 | 0.82666 (15) | 0.38881 (9) | −0.2726 (2) | 0.0225 (6) | |
C111 | 0.72597 (12) | 0.52851 (9) | 0.0076 (2) | 0.0151 (5) | |
C112 | 0.74924 (13) | 0.57576 (10) | −0.0376 (3) | 0.0199 (6) | |
H112 | 0.7955 | 0.5829 | −0.0366 | 0.024* | |
C113 | 0.70515 (15) | 0.61235 (9) | −0.0839 (2) | 0.0229 (6) | |
H113 | 0.7219 | 0.6443 | −0.1144 | 0.028* | |
C114 | 0.63778 (14) | 0.60352 (10) | −0.0867 (2) | 0.0223 (6) | |
C115 | 0.61492 (14) | 0.55643 (10) | −0.0423 (3) | 0.0273 (6) | |
H115 | 0.5686 | 0.5494 | −0.0437 | 0.033* | |
C116 | 0.65796 (13) | 0.51948 (10) | 0.0039 (3) | 0.0223 (6) | |
H116 | 0.6409 | 0.4875 | 0.0335 | 0.027* | |
C117 | 0.59034 (16) | 0.64380 (11) | −0.1362 (3) | 0.0343 (7) | |
H11A | 0.6068 | 0.6783 | −0.1144 | 0.051* | |
H11B | 0.5464 | 0.6386 | −0.0986 | 0.051* | |
H11C | 0.587 | 0.6407 | −0.2279 | 0.051* | |
C121 | 0.77218 (12) | 0.49609 (9) | 0.2455 (2) | 0.0160 (5) | |
C122 | 0.77769 (13) | 0.45696 (10) | 0.3349 (2) | 0.0165 (5) | |
H122 | 0.7891 | 0.423 | 0.3086 | 0.02* | |
C123 | 0.76686 (13) | 0.46661 (11) | 0.4617 (2) | 0.0200 (6) | |
H123 | 0.7705 | 0.4392 | 0.5207 | 0.024* | |
C124 | 0.75077 (12) | 0.51614 (11) | 0.5034 (2) | 0.0198 (6) | |
C125 | 0.74790 (13) | 0.55560 (11) | 0.4149 (3) | 0.0235 (6) | |
H125 | 0.7387 | 0.5898 | 0.4418 | 0.028* | |
C126 | 0.75820 (12) | 0.54602 (10) | 0.2882 (2) | 0.0197 (6) | |
H126 | 0.7557 | 0.5737 | 0.2297 | 0.024* | |
C127 | 0.73460 (15) | 0.52616 (13) | 0.6395 (2) | 0.0293 (7) | |
H12A | 0.6947 | 0.5068 | 0.663 | 0.044* | |
H12B | 0.7267 | 0.5631 | 0.652 | 0.044* | |
H12C | 0.7719 | 0.5151 | 0.6922 | 0.044* | |
C131 | 0.86211 (11) | 0.50318 (8) | 0.0351 (2) | 0.0144 (5) | |
C132 | 0.90536 (13) | 0.52863 (9) | 0.1158 (2) | 0.0178 (5) | |
H132 | 0.8926 | 0.5344 | 0.2007 | 0.021* | |
C133 | 0.96691 (12) | 0.54569 (9) | 0.0744 (2) | 0.0182 (5) | |
H133 | 0.9957 | 0.563 | 0.1312 | 0.022* | |
C134 | 0.98702 (13) | 0.53785 (10) | −0.0493 (2) | 0.0178 (5) | |
C135 | 0.94334 (13) | 0.51229 (9) | −0.1308 (2) | 0.0198 (5) | |
H135 | 0.9561 | 0.5066 | −0.2157 | 0.024* | |
C136 | 0.88235 (12) | 0.49525 (9) | −0.0901 (2) | 0.0178 (5) | |
H136 | 0.8536 | 0.4779 | −0.147 | 0.021* | |
C137 | 1.05404 (13) | 0.55513 (11) | −0.0941 (3) | 0.0285 (6) | |
H13A | 1.0758 | 0.5753 | −0.0279 | 0.043* | |
H13B | 1.0489 | 0.5765 | −0.1695 | 0.043* | |
H13C | 1.0812 | 0.5249 | −0.1141 | 0.043* | |
C211 | 0.92000 (13) | 0.34120 (9) | 0.1298 (2) | 0.0162 (5) | |
C212 | 0.96510 (13) | 0.31515 (10) | 0.2066 (2) | 0.0226 (6) | |
H212 | 0.9511 | 0.2858 | 0.2529 | 0.027* | |
C213 | 1.03002 (13) | 0.33189 (10) | 0.2156 (3) | 0.0234 (6) | |
H213 | 1.0599 | 0.3141 | 0.2695 | 0.028* | |
C214 | 1.05247 (14) | 0.37383 (11) | 0.1481 (2) | 0.0223 (6) | |
C215 | 1.00779 (13) | 0.39982 (10) | 0.0718 (3) | 0.0226 (6) | |
H215 | 1.0223 | 0.429 | 0.0251 | 0.027* | |
C216 | 0.94244 (13) | 0.38387 (9) | 0.0629 (2) | 0.0190 (6) | |
H216 | 0.9125 | 0.4023 | 0.0104 | 0.023* | |
C217 | 1.12462 (14) | 0.39040 (11) | 0.1567 (3) | 0.0296 (7) | |
H21A | 1.1363 | 0.3965 | 0.2449 | 0.044* | |
H21B | 1.1311 | 0.4223 | 0.1085 | 0.044* | |
H21C | 1.1531 | 0.3632 | 0.1222 | 0.044* | |
C221 | 0.80568 (12) | 0.29368 (9) | 0.2505 (2) | 0.0162 (5) | |
C222 | 0.82792 (13) | 0.31205 (9) | 0.3667 (2) | 0.0195 (5) | |
H222 | 0.8625 | 0.337 | 0.3699 | 0.023* | |
C223 | 0.79976 (14) | 0.29406 (10) | 0.4775 (2) | 0.0231 (6) | |
H223 | 0.8155 | 0.3069 | 0.5557 | 0.028* | |
C224 | 0.74910 (13) | 0.25770 (11) | 0.4768 (3) | 0.0220 (6) | |
C225 | 0.72542 (13) | 0.24073 (10) | 0.3611 (2) | 0.0192 (5) | |
H225 | 0.6895 | 0.217 | 0.3584 | 0.023* | |
C226 | 0.75344 (12) | 0.25799 (10) | 0.2493 (2) | 0.0183 (5) | |
H226 | 0.737 | 0.2455 | 0.1713 | 0.022* | |
C227 | 0.72026 (16) | 0.23703 (12) | 0.5970 (3) | 0.0325 (7) | |
H22A | 0.6732 | 0.229 | 0.5844 | 0.049* | |
H22B | 0.7247 | 0.263 | 0.6634 | 0.049* | |
H22C | 0.7441 | 0.2056 | 0.6215 | 0.049* | |
C231 | 0.84905 (11) | 0.26322 (9) | 0.0028 (2) | 0.0154 (5) | |
C232 | 0.85843 (13) | 0.21346 (9) | 0.0481 (2) | 0.0218 (6) | |
H232 | 0.8564 | 0.2071 | 0.136 | 0.026* | |
C233 | 0.87080 (14) | 0.17288 (10) | −0.0344 (2) | 0.0227 (6) | |
H233 | 0.8765 | 0.139 | −0.002 | 0.027* | |
C234 | 0.87502 (13) | 0.18112 (10) | −0.1642 (2) | 0.0204 (6) | |
C235 | 0.86686 (14) | 0.23114 (11) | −0.2074 (2) | 0.0251 (6) | |
H235 | 0.8705 | 0.2379 | −0.2949 | 0.03* | |
C236 | 0.85353 (13) | 0.27152 (10) | −0.1261 (2) | 0.0218 (6) | |
H236 | 0.8474 | 0.3053 | −0.1587 | 0.026* | |
C237 | 0.88761 (15) | 0.13749 (11) | −0.2540 (3) | 0.0300 (7) | |
H23A | 0.8619 | 0.143 | −0.331 | 0.045* | |
H23B | 0.8741 | 0.1048 | −0.2149 | 0.045* | |
H23C | 0.935 | 0.1361 | −0.2745 | 0.045* | |
C311 | 0.56914 (12) | 0.39578 (8) | 0.0072 (3) | 0.0164 (5) | |
C312 | 0.51979 (13) | 0.41423 (9) | 0.0865 (3) | 0.0215 (6) | |
H312 | 0.5183 | 0.403 | 0.1715 | 0.026* | |
C313 | 0.47240 (12) | 0.44910 (9) | 0.0428 (3) | 0.0260 (6) | |
H313 | 0.439 | 0.4613 | 0.0985 | 0.031* | |
C314 | 0.47316 (13) | 0.46629 (10) | −0.0807 (3) | 0.0253 (6) | |
C315 | 0.52222 (14) | 0.44719 (10) | −0.1604 (3) | 0.0258 (6) | |
H315 | 0.523 | 0.458 | −0.2457 | 0.031* | |
C316 | 0.56972 (13) | 0.41285 (9) | −0.1179 (2) | 0.0211 (6) | |
H316 | 0.603 | 0.4007 | −0.1739 | 0.025* | |
C317 | 0.42261 (15) | 0.50488 (11) | −0.1269 (3) | 0.0375 (8) | |
H31A | 0.3845 | 0.5053 | −0.0696 | 0.056* | |
H31B | 0.4078 | 0.4951 | −0.2114 | 0.056* | |
H31C | 0.4428 | 0.5393 | −0.1297 | 0.056* | |
C321 | 0.61768 (12) | 0.29358 (9) | −0.0258 (2) | 0.0138 (5) | |
C322 | 0.55334 (12) | 0.27673 (10) | −0.0515 (2) | 0.0186 (5) | |
H322 | 0.5165 | 0.298 | −0.0303 | 0.022* | |
C323 | 0.54268 (14) | 0.22885 (10) | −0.1080 (2) | 0.0230 (6) | |
H323 | 0.4985 | 0.218 | −0.1251 | 0.028* | |
C324 | 0.59522 (14) | 0.19693 (10) | −0.1395 (2) | 0.0227 (6) | |
C325 | 0.65988 (13) | 0.21378 (10) | −0.1143 (2) | 0.0207 (6) | |
H325 | 0.6966 | 0.1922 | −0.1343 | 0.025* | |
C326 | 0.67059 (13) | 0.26162 (9) | −0.0604 (2) | 0.0166 (5) | |
H326 | 0.7148 | 0.273 | −0.0465 | 0.02* | |
C327 | 0.58443 (17) | 0.14573 (11) | −0.2035 (3) | 0.0375 (8) | |
H32A | 0.5368 | 0.1381 | −0.2065 | 0.056* | |
H32B | 0.6074 | 0.1185 | −0.1564 | 0.056* | |
H32C | 0.6021 | 0.1472 | −0.2893 | 0.056* | |
C331 | 0.61564 (12) | 0.33890 (9) | 0.2214 (2) | 0.0141 (5) | |
C332 | 0.57251 (12) | 0.30001 (10) | 0.2582 (2) | 0.0185 (5) | |
H332 | 0.5521 | 0.2788 | 0.1964 | 0.022* | |
C333 | 0.55887 (13) | 0.29172 (10) | 0.3855 (2) | 0.0223 (6) | |
H333 | 0.5289 | 0.2651 | 0.4092 | 0.027* | |
C334 | 0.58834 (13) | 0.32177 (10) | 0.4774 (2) | 0.0211 (6) | |
C335 | 0.63181 (14) | 0.36022 (10) | 0.4403 (2) | 0.0233 (6) | |
H335 | 0.6525 | 0.3812 | 0.5022 | 0.028* | |
C336 | 0.64564 (13) | 0.36863 (10) | 0.3149 (2) | 0.0205 (6) | |
H336 | 0.676 | 0.395 | 0.2919 | 0.025* | |
C337 | 0.57194 (16) | 0.31345 (12) | 0.6150 (3) | 0.0318 (7) | |
H33A | 0.6121 | 0.3183 | 0.6657 | 0.048* | |
H33B | 0.5551 | 0.2783 | 0.627 | 0.048* | |
H33C | 0.538 | 0.3383 | 0.6412 | 0.048* | |
N1 | 0.88128 (14) | 0.38966 (10) | −0.3059 (2) | 0.0366 (7) | |
P1 | 0.77988 (3) | 0.48013 (2) | 0.07936 (6) | 0.01335 (13) | |
P2 | 0.83497 (3) | 0.32014 (2) | 0.10202 (6) | 0.01494 (13) | |
P3 | 0.63627 (3) | 0.35311 (2) | 0.05782 (5) | 0.01406 (13) | |
S2 | 0.74797 (3) | 0.38711 (3) | −0.22632 (7) | 0.02514 (16) | |
Ag1 | 0.753625 (8) | 0.387431 (6) | 0.02367 (2) | 0.01341 (4) | |
O1 | 0.4774 (2) | 0.18288 (18) | 0.5551 (5) | 0.0559 (13) | 0.5 |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
C1 | 0.0368 (18) | 0.0178 (14) | 0.0130 (13) | −0.0061 (12) | −0.0017 (11) | 0.0035 (10) |
C111 | 0.0178 (12) | 0.0154 (11) | 0.0122 (12) | −0.0003 (9) | −0.0004 (10) | −0.0001 (10) |
C112 | 0.0202 (15) | 0.0157 (13) | 0.0238 (14) | −0.0024 (11) | 0.0011 (10) | 0.0016 (11) |
C113 | 0.0337 (17) | 0.0159 (13) | 0.0192 (14) | 0.0001 (11) | 0.0029 (11) | 0.0038 (10) |
C114 | 0.0265 (15) | 0.0225 (14) | 0.0181 (14) | 0.0061 (11) | −0.0046 (11) | −0.0021 (10) |
C115 | 0.0188 (15) | 0.0258 (15) | 0.0372 (16) | −0.0018 (12) | −0.0056 (12) | −0.0010 (12) |
C116 | 0.0214 (13) | 0.0151 (12) | 0.0304 (16) | −0.0042 (10) | −0.0036 (11) | −0.0002 (11) |
C117 | 0.0336 (19) | 0.0292 (16) | 0.0400 (18) | 0.0098 (14) | −0.0084 (14) | 0.0053 (13) |
C121 | 0.0139 (12) | 0.0185 (13) | 0.0156 (12) | −0.0021 (10) | 0.0015 (10) | −0.0023 (10) |
C122 | 0.0135 (13) | 0.0180 (13) | 0.0181 (13) | −0.0016 (10) | −0.0010 (10) | 0.0023 (10) |
C123 | 0.0171 (13) | 0.0236 (15) | 0.0193 (13) | −0.0013 (11) | −0.0026 (10) | 0.0043 (11) |
C124 | 0.0157 (12) | 0.0307 (14) | 0.0131 (17) | −0.0067 (11) | −0.0001 (10) | −0.0036 (11) |
C125 | 0.0256 (15) | 0.0213 (14) | 0.0237 (16) | 0.0002 (12) | 0.0008 (11) | −0.0073 (12) |
C126 | 0.0229 (15) | 0.0176 (13) | 0.0187 (14) | −0.0028 (11) | 0.0002 (10) | −0.0004 (10) |
C127 | 0.0295 (17) | 0.042 (2) | 0.0166 (15) | −0.0070 (14) | 0.0022 (11) | −0.0036 (12) |
C131 | 0.0145 (11) | 0.0102 (10) | 0.0185 (13) | −0.0008 (8) | −0.0005 (11) | 0.0027 (10) |
C132 | 0.0215 (14) | 0.0151 (12) | 0.0169 (12) | −0.0003 (10) | 0.0017 (10) | −0.0026 (10) |
C133 | 0.0157 (13) | 0.0188 (13) | 0.0202 (13) | −0.0037 (10) | −0.0029 (10) | −0.0022 (10) |
C134 | 0.0165 (14) | 0.0208 (13) | 0.0163 (13) | 0.0007 (11) | 0.0023 (10) | 0.0017 (10) |
C135 | 0.0197 (14) | 0.0216 (13) | 0.0181 (13) | 0.0016 (11) | 0.0022 (10) | 0.0009 (10) |
C136 | 0.0196 (14) | 0.0162 (12) | 0.0177 (13) | −0.0018 (10) | −0.0016 (10) | −0.0020 (10) |
C137 | 0.0211 (15) | 0.0384 (17) | 0.0259 (15) | −0.0073 (13) | 0.0034 (12) | −0.0025 (13) |
C211 | 0.0157 (13) | 0.0143 (12) | 0.0186 (13) | 0.0018 (10) | 0.0006 (10) | −0.0023 (9) |
C212 | 0.0209 (15) | 0.0198 (14) | 0.0271 (15) | 0.0007 (11) | −0.0025 (11) | 0.0051 (11) |
C213 | 0.0188 (14) | 0.0229 (14) | 0.0284 (15) | 0.0023 (12) | −0.0052 (11) | 0.0017 (11) |
C214 | 0.0179 (14) | 0.0209 (14) | 0.0282 (15) | −0.0003 (11) | 0.0022 (11) | −0.0095 (11) |
C215 | 0.0222 (14) | 0.0168 (13) | 0.0289 (14) | −0.0025 (11) | 0.0036 (11) | 0.0017 (11) |
C216 | 0.0182 (13) | 0.0144 (12) | 0.0243 (15) | 0.0030 (10) | −0.0006 (10) | 0.0020 (10) |
C217 | 0.0176 (16) | 0.0324 (18) | 0.0388 (18) | −0.0028 (12) | 0.0024 (12) | −0.0051 (13) |
C221 | 0.0162 (13) | 0.0166 (13) | 0.0158 (12) | 0.0038 (10) | −0.0012 (10) | 0.0021 (9) |
C222 | 0.0223 (14) | 0.0161 (13) | 0.0202 (14) | 0.0035 (11) | −0.0017 (10) | −0.0033 (10) |
C223 | 0.0282 (16) | 0.0238 (14) | 0.0173 (13) | 0.0057 (12) | −0.0013 (10) | −0.0028 (10) |
C224 | 0.0240 (15) | 0.0222 (15) | 0.0197 (13) | 0.0101 (12) | 0.0039 (10) | 0.0016 (10) |
C225 | 0.0166 (13) | 0.0176 (13) | 0.0233 (14) | 0.0023 (11) | 0.0013 (11) | 0.0056 (10) |
C226 | 0.0181 (14) | 0.0183 (13) | 0.0185 (14) | 0.0047 (10) | −0.0029 (10) | 0.0009 (10) |
C227 | 0.0353 (18) | 0.0426 (18) | 0.0197 (15) | 0.0053 (15) | 0.0066 (13) | 0.0074 (13) |
C231 | 0.0116 (11) | 0.0166 (12) | 0.0181 (14) | 0.0001 (9) | 0.0009 (9) | −0.0020 (10) |
C232 | 0.0241 (14) | 0.0212 (13) | 0.0201 (14) | 0.0016 (11) | −0.0015 (10) | 0.0002 (10) |
C233 | 0.0270 (16) | 0.0137 (13) | 0.0275 (15) | 0.0030 (11) | 0.0016 (12) | 0.0001 (10) |
C234 | 0.0155 (14) | 0.0209 (14) | 0.0248 (14) | 0.0030 (11) | −0.0030 (10) | −0.0051 (11) |
C235 | 0.0289 (17) | 0.0298 (16) | 0.0166 (13) | 0.0039 (12) | 0.0011 (11) | 0.0026 (11) |
C236 | 0.0291 (16) | 0.0180 (13) | 0.0183 (14) | 0.0063 (11) | 0.0026 (11) | 0.0028 (10) |
C237 | 0.0297 (17) | 0.0309 (16) | 0.0293 (16) | 0.0031 (13) | 0.0013 (13) | −0.0082 (13) |
C311 | 0.0133 (11) | 0.0120 (11) | 0.0239 (15) | −0.0028 (9) | −0.0028 (11) | −0.0005 (11) |
C312 | 0.0196 (14) | 0.0183 (13) | 0.0267 (14) | −0.0018 (11) | 0.0001 (11) | −0.0014 (11) |
C313 | 0.0170 (13) | 0.0174 (13) | 0.0435 (19) | 0.0027 (10) | 0.0024 (12) | −0.0002 (12) |
C314 | 0.0175 (14) | 0.0170 (13) | 0.0414 (17) | 0.0002 (11) | −0.0058 (12) | 0.0051 (12) |
C315 | 0.0271 (16) | 0.0245 (15) | 0.0257 (15) | 0.0012 (12) | −0.0092 (12) | 0.0050 (11) |
C316 | 0.0221 (14) | 0.0200 (13) | 0.0213 (14) | 0.0003 (11) | −0.0034 (11) | −0.0008 (11) |
C317 | 0.0274 (17) | 0.0265 (16) | 0.059 (2) | 0.0014 (13) | −0.0056 (15) | 0.0129 (15) |
C321 | 0.0157 (13) | 0.0140 (12) | 0.0119 (11) | −0.0015 (10) | 0.0003 (9) | 0.0011 (9) |
C322 | 0.0132 (13) | 0.0224 (14) | 0.0202 (13) | −0.0008 (11) | −0.0005 (10) | −0.0003 (10) |
C323 | 0.0226 (14) | 0.0288 (14) | 0.0176 (13) | −0.0101 (12) | 0.0012 (11) | −0.0020 (11) |
C324 | 0.0335 (17) | 0.0198 (14) | 0.0149 (13) | −0.0081 (12) | 0.0048 (11) | −0.0029 (10) |
C325 | 0.0275 (15) | 0.0204 (13) | 0.0142 (13) | 0.0030 (11) | 0.0053 (11) | −0.0002 (10) |
C326 | 0.0163 (13) | 0.0214 (13) | 0.0120 (12) | −0.0014 (11) | −0.0003 (9) | 0.0018 (9) |
C327 | 0.046 (2) | 0.0283 (17) | 0.0378 (19) | −0.0133 (15) | 0.0094 (15) | −0.0153 (13) |
C331 | 0.0122 (12) | 0.0155 (12) | 0.0148 (12) | 0.0028 (10) | −0.0003 (9) | −0.0010 (9) |
C332 | 0.0191 (14) | 0.0211 (14) | 0.0153 (13) | −0.0016 (11) | −0.0023 (10) | −0.0032 (10) |
C333 | 0.0215 (15) | 0.0234 (14) | 0.0219 (14) | 0.0009 (11) | 0.0035 (11) | 0.0007 (11) |
C334 | 0.0198 (15) | 0.0251 (14) | 0.0185 (13) | 0.0086 (12) | 0.0013 (10) | −0.0012 (10) |
C335 | 0.0281 (16) | 0.0216 (14) | 0.0203 (14) | 0.0035 (12) | −0.0044 (11) | −0.0074 (11) |
C336 | 0.0201 (14) | 0.0200 (14) | 0.0212 (14) | −0.0010 (11) | −0.0024 (10) | −0.0021 (11) |
C337 | 0.0340 (18) | 0.0415 (18) | 0.0198 (15) | 0.0062 (14) | 0.0017 (13) | −0.0032 (12) |
N1 | 0.0367 (17) | 0.0470 (17) | 0.0262 (14) | −0.0089 (13) | 0.0059 (12) | 0.0056 (11) |
P1 | 0.0145 (3) | 0.0119 (3) | 0.0136 (3) | −0.0006 (3) | 0.0002 (2) | 0.0001 (2) |
P2 | 0.0151 (3) | 0.0138 (3) | 0.0159 (3) | 0.0014 (3) | −0.0013 (2) | 0.0002 (2) |
P3 | 0.0134 (3) | 0.0137 (3) | 0.0151 (3) | −0.0007 (2) | −0.0003 (2) | −0.0007 (2) |
S2 | 0.0269 (4) | 0.0354 (4) | 0.0131 (3) | 0.0023 (3) | −0.0014 (3) | 0.0012 (3) |
Ag1 | 0.01428 (8) | 0.01216 (8) | 0.01380 (8) | −0.00035 (7) | −0.00021 (8) | −0.00003 (8) |
O1 | 0.052 (3) | 0.059 (3) | 0.057 (3) | −0.015 (2) | −0.010 (2) | 0.015 (2) |
Geometric parameters (Å, º) top
C1—N1 | 1.155 (4) | C225—C226 | 1.390 (4) |
C1—S2 | 1.660 (3) | C225—H225 | 0.95 |
C111—C116 | 1.390 (3) | C226—H226 | 0.95 |
C111—C112 | 1.396 (3) | C227—H22A | 0.98 |
C111—P1 | 1.825 (2) | C227—H22B | 0.98 |
C112—C113 | 1.389 (4) | C227—H22C | 0.98 |
C112—H112 | 0.95 | C231—C232 | 1.389 (3) |
C113—C114 | 1.376 (4) | C231—C236 | 1.391 (3) |
C113—H113 | 0.95 | C231—P2 | 1.835 (2) |
C114—C115 | 1.386 (4) | C232—C233 | 1.392 (3) |
C114—C117 | 1.510 (4) | C232—H232 | 0.95 |
C115—C116 | 1.381 (4) | C233—C234 | 1.400 (4) |
C115—H115 | 0.95 | C233—H233 | 0.95 |
C116—H116 | 0.95 | C234—C235 | 1.384 (4) |
C117—H11A | 0.98 | C234—C237 | 1.501 (4) |
C117—H11B | 0.98 | C235—C236 | 1.383 (4) |
C117—H11C | 0.98 | C235—H235 | 0.95 |
C121—C122 | 1.394 (3) | C236—H236 | 0.95 |
C121—C126 | 1.399 (3) | C237—H23A | 0.98 |
C121—P1 | 1.821 (2) | C237—H23B | 0.98 |
C122—C123 | 1.389 (3) | C237—H23C | 0.98 |
C122—H122 | 0.95 | C311—C312 | 1.388 (4) |
C123—C124 | 1.396 (4) | C311—C316 | 1.402 (4) |
C123—H123 | 0.95 | C311—P3 | 1.827 (2) |
C124—C125 | 1.391 (4) | C312—C313 | 1.394 (3) |
C124—C127 | 1.507 (4) | C312—H312 | 0.95 |
C125—C126 | 1.386 (4) | C313—C314 | 1.387 (4) |
C125—H125 | 0.95 | C313—H313 | 0.95 |
C126—H126 | 0.95 | C314—C315 | 1.392 (4) |
C127—H12A | 0.98 | C314—C317 | 1.509 (4) |
C127—H12B | 0.98 | C315—C316 | 1.382 (4) |
C127—H12C | 0.98 | C315—H315 | 0.95 |
C131—C132 | 1.390 (3) | C316—H316 | 0.95 |
C131—C136 | 1.407 (4) | C317—H31A | 0.98 |
C131—P1 | 1.822 (2) | C317—H31B | 0.98 |
C132—C133 | 1.388 (3) | C317—H31C | 0.98 |
C132—H132 | 0.95 | C321—C322 | 1.394 (3) |
C133—C134 | 1.391 (3) | C321—C326 | 1.398 (3) |
C133—H133 | 0.95 | C321—P3 | 1.819 (2) |
C134—C135 | 1.401 (4) | C322—C323 | 1.394 (4) |
C134—C137 | 1.500 (4) | C322—H322 | 0.95 |
C135—C136 | 1.375 (3) | C323—C324 | 1.384 (4) |
C135—H135 | 0.95 | C323—H323 | 0.95 |
C136—H136 | 0.95 | C324—C325 | 1.399 (4) |
C137—H13A | 0.98 | C324—C327 | 1.506 (4) |
C137—H13B | 0.98 | C325—C326 | 1.382 (3) |
C137—H13C | 0.98 | C325—H325 | 0.95 |
C211—C216 | 1.390 (3) | C326—H326 | 0.95 |
C211—C212 | 1.396 (3) | C327—H32A | 0.98 |
C211—P2 | 1.821 (3) | C327—H32B | 0.98 |
C212—C213 | 1.380 (4) | C327—H32C | 0.98 |
C212—H212 | 0.95 | C331—C332 | 1.386 (3) |
C213—C214 | 1.379 (4) | C331—C336 | 1.395 (3) |
C213—H213 | 0.95 | C331—P3 | 1.827 (2) |
C214—C215 | 1.386 (4) | C332—C333 | 1.399 (4) |
C214—C217 | 1.517 (4) | C332—H332 | 0.95 |
C215—C216 | 1.382 (4) | C333—C334 | 1.383 (4) |
C215—H215 | 0.95 | C333—H333 | 0.95 |
C216—H216 | 0.95 | C334—C335 | 1.383 (4) |
C217—H21A | 0.98 | C334—C337 | 1.516 (4) |
C217—H21B | 0.98 | C335—C336 | 1.379 (4) |
C217—H21C | 0.98 | C335—H335 | 0.95 |
C221—C222 | 1.399 (3) | C336—H336 | 0.95 |
C221—C226 | 1.400 (3) | C337—H33A | 0.98 |
C221—P2 | 1.819 (2) | C337—H33B | 0.98 |
C222—C223 | 1.388 (4) | C337—H33C | 0.98 |
C222—H222 | 0.95 | P1—Ag1 | 2.5287 (6) |
C223—C224 | 1.388 (4) | P2—Ag1 | 2.5325 (7) |
C223—H223 | 0.95 | P3—Ag1 | 2.5504 (8) |
C224—C225 | 1.391 (4) | S2—Ag1 | 2.6613 (7) |
C224—C227 | 1.502 (4) | | |
| | | |
N1—C1—S2 | 179.3 (3) | C232—C231—C236 | 118.4 (2) |
C116—C111—C112 | 118.0 (2) | C232—C231—P2 | 124.57 (18) |
C116—C111—P1 | 118.82 (18) | C236—C231—P2 | 116.91 (18) |
C112—C111—P1 | 123.11 (19) | C231—C232—C233 | 120.4 (2) |
C113—C112—C111 | 120.4 (2) | C231—C232—H232 | 119.8 |
C113—C112—H112 | 119.8 | C233—C232—H232 | 119.8 |
C111—C112—H112 | 119.8 | C232—C233—C234 | 121.2 (2) |
C114—C113—C112 | 121.6 (2) | C232—C233—H233 | 119.4 |
C114—C113—H113 | 119.2 | C234—C233—H233 | 119.4 |
C112—C113—H113 | 119.2 | C235—C234—C233 | 117.6 (2) |
C113—C114—C115 | 117.8 (2) | C235—C234—C237 | 120.9 (2) |
C113—C114—C117 | 121.1 (2) | C233—C234—C237 | 121.5 (2) |
C115—C114—C117 | 121.1 (3) | C236—C235—C234 | 121.6 (2) |
C116—C115—C114 | 121.5 (3) | C236—C235—H235 | 119.2 |
C116—C115—H115 | 119.3 | C234—C235—H235 | 119.2 |
C114—C115—H115 | 119.3 | C235—C236—C231 | 120.8 (2) |
C115—C116—C111 | 120.8 (2) | C235—C236—H236 | 119.6 |
C115—C116—H116 | 119.6 | C231—C236—H236 | 119.6 |
C111—C116—H116 | 119.6 | C234—C237—H23A | 109.5 |
C114—C117—H11A | 109.5 | C234—C237—H23B | 109.5 |
C114—C117—H11B | 109.5 | H23A—C237—H23B | 109.5 |
H11A—C117—H11B | 109.5 | C234—C237—H23C | 109.5 |
C114—C117—H11C | 109.5 | H23A—C237—H23C | 109.5 |
H11A—C117—H11C | 109.5 | H23B—C237—H23C | 109.5 |
H11B—C117—H11C | 109.5 | C312—C311—C316 | 118.3 (2) |
C122—C121—C126 | 117.8 (2) | C312—C311—P3 | 123.9 (2) |
C122—C121—P1 | 119.36 (19) | C316—C311—P3 | 117.67 (19) |
C126—C121—P1 | 122.82 (19) | C311—C312—C313 | 120.7 (3) |
C123—C122—C121 | 121.3 (2) | C311—C312—H312 | 119.7 |
C123—C122—H122 | 119.4 | C313—C312—H312 | 119.7 |
C121—C122—H122 | 119.4 | C314—C313—C312 | 121.1 (3) |
C122—C123—C124 | 120.7 (2) | C314—C313—H313 | 119.5 |
C122—C123—H123 | 119.7 | C312—C313—H313 | 119.5 |
C124—C123—H123 | 119.7 | C313—C314—C315 | 118.1 (2) |
C125—C124—C123 | 118.0 (2) | C313—C314—C317 | 120.9 (3) |
C125—C124—C127 | 121.0 (3) | C315—C314—C317 | 121.0 (3) |
C123—C124—C127 | 120.9 (3) | C316—C315—C314 | 121.4 (3) |
C126—C125—C124 | 121.4 (3) | C316—C315—H315 | 119.3 |
C126—C125—H125 | 119.3 | C314—C315—H315 | 119.3 |
C124—C125—H125 | 119.3 | C315—C316—C311 | 120.5 (2) |
C125—C126—C121 | 120.8 (3) | C315—C316—H316 | 119.8 |
C125—C126—H126 | 119.6 | C311—C316—H316 | 119.8 |
C121—C126—H126 | 119.6 | C314—C317—H31A | 109.5 |
C124—C127—H12A | 109.5 | C314—C317—H31B | 109.5 |
C124—C127—H12B | 109.5 | H31A—C317—H31B | 109.5 |
H12A—C127—H12B | 109.5 | C314—C317—H31C | 109.5 |
C124—C127—H12C | 109.5 | H31A—C317—H31C | 109.5 |
H12A—C127—H12C | 109.5 | H31B—C317—H31C | 109.5 |
H12B—C127—H12C | 109.5 | C322—C321—C326 | 118.1 (2) |
C132—C131—C136 | 118.2 (2) | C322—C321—P3 | 123.52 (19) |
C132—C131—P1 | 124.4 (2) | C326—C321—P3 | 118.26 (18) |
C136—C131—P1 | 117.39 (18) | C321—C322—C323 | 120.4 (2) |
C133—C132—C131 | 121.0 (2) | C321—C322—H322 | 119.8 |
C133—C132—H132 | 119.5 | C323—C322—H322 | 119.8 |
C131—C132—H132 | 119.5 | C324—C323—C322 | 121.2 (2) |
C132—C133—C134 | 120.9 (2) | C324—C323—H323 | 119.4 |
C132—C133—H133 | 119.5 | C322—C323—H323 | 119.4 |
C134—C133—H133 | 119.5 | C323—C324—C325 | 118.6 (2) |
C133—C134—C135 | 118.1 (2) | C323—C324—C327 | 121.7 (3) |
C133—C134—C137 | 121.2 (2) | C325—C324—C327 | 119.7 (3) |
C135—C134—C137 | 120.6 (2) | C326—C325—C324 | 120.3 (2) |
C136—C135—C134 | 121.2 (2) | C326—C325—H325 | 119.9 |
C136—C135—H135 | 119.4 | C324—C325—H325 | 119.9 |
C134—C135—H135 | 119.4 | C325—C326—C321 | 121.4 (2) |
C135—C136—C131 | 120.6 (2) | C325—C326—H326 | 119.3 |
C135—C136—H136 | 119.7 | C321—C326—H326 | 119.3 |
C131—C136—H136 | 119.7 | C324—C327—H32A | 109.5 |
C134—C137—H13A | 109.5 | C324—C327—H32B | 109.5 |
C134—C137—H13B | 109.5 | H32A—C327—H32B | 109.5 |
H13A—C137—H13B | 109.5 | C324—C327—H32C | 109.5 |
C134—C137—H13C | 109.5 | H32A—C327—H32C | 109.5 |
H13A—C137—H13C | 109.5 | H32B—C327—H32C | 109.5 |
H13B—C137—H13C | 109.5 | C332—C331—C336 | 118.1 (2) |
C216—C211—C212 | 118.2 (2) | C332—C331—P3 | 123.88 (18) |
C216—C211—P2 | 117.44 (19) | C336—C331—P3 | 117.99 (19) |
C212—C211—P2 | 124.2 (2) | C331—C332—C333 | 120.5 (2) |
C213—C212—C211 | 120.3 (2) | C331—C332—H332 | 119.8 |
C213—C212—H212 | 119.8 | C333—C332—H332 | 119.8 |
C211—C212—H212 | 119.8 | C334—C333—C332 | 120.9 (2) |
C214—C213—C212 | 121.4 (2) | C334—C333—H333 | 119.5 |
C214—C213—H213 | 119.3 | C332—C333—H333 | 119.5 |
C212—C213—H213 | 119.3 | C333—C334—C335 | 118.3 (2) |
C213—C214—C215 | 118.4 (3) | C333—C334—C337 | 120.6 (3) |
C213—C214—C217 | 120.4 (3) | C335—C334—C337 | 121.1 (2) |
C215—C214—C217 | 121.3 (3) | C336—C335—C334 | 121.2 (2) |
C216—C215—C214 | 120.9 (2) | C336—C335—H335 | 119.4 |
C216—C215—H215 | 119.6 | C334—C335—H335 | 119.4 |
C214—C215—H215 | 119.6 | C335—C336—C331 | 120.9 (3) |
C215—C216—C211 | 120.8 (2) | C335—C336—H336 | 119.5 |
C215—C216—H216 | 119.6 | C331—C336—H336 | 119.5 |
C211—C216—H216 | 119.6 | C334—C337—H33A | 109.5 |
C214—C217—H21A | 109.5 | C334—C337—H33B | 109.5 |
C214—C217—H21B | 109.5 | H33A—C337—H33B | 109.5 |
H21A—C217—H21B | 109.5 | C334—C337—H33C | 109.5 |
C214—C217—H21C | 109.5 | H33A—C337—H33C | 109.5 |
H21A—C217—H21C | 109.5 | H33B—C337—H33C | 109.5 |
H21B—C217—H21C | 109.5 | C121—P1—C131 | 104.71 (12) |
C222—C221—C226 | 118.2 (2) | C121—P1—C111 | 101.50 (11) |
C222—C221—P2 | 122.37 (19) | C131—P1—C111 | 101.96 (11) |
C226—C221—P2 | 118.96 (19) | C121—P1—Ag1 | 115.15 (8) |
C223—C222—C221 | 120.4 (2) | C131—P1—Ag1 | 116.14 (8) |
C223—C222—H222 | 119.8 | C111—P1—Ag1 | 115.43 (8) |
C221—C222—H222 | 119.8 | C221—P2—C211 | 106.08 (11) |
C224—C223—C222 | 121.5 (2) | C221—P2—C231 | 104.26 (11) |
C224—C223—H223 | 119.2 | C211—P2—C231 | 100.86 (11) |
C222—C223—H223 | 119.2 | C221—P2—Ag1 | 109.58 (8) |
C223—C224—C225 | 118.1 (2) | C211—P2—Ag1 | 117.08 (8) |
C223—C224—C227 | 121.4 (2) | C231—P2—Ag1 | 117.63 (8) |
C225—C224—C227 | 120.5 (3) | C321—P3—C331 | 104.39 (11) |
C226—C225—C224 | 121.1 (3) | C321—P3—C311 | 102.48 (11) |
C226—C225—H225 | 119.5 | C331—P3—C311 | 103.56 (12) |
C224—C225—H225 | 119.5 | C321—P3—Ag1 | 114.61 (8) |
C225—C226—C221 | 120.6 (2) | C331—P3—Ag1 | 114.62 (8) |
C225—C226—H226 | 119.7 | C311—P3—Ag1 | 115.63 (8) |
C221—C226—H226 | 119.7 | C1—S2—Ag1 | 104.81 (10) |
C224—C227—H22A | 109.5 | P1—Ag1—P2 | 116.17 (2) |
C224—C227—H22B | 109.5 | P1—Ag1—P3 | 119.42 (2) |
H22A—C227—H22B | 109.5 | P2—Ag1—P3 | 108.20 (2) |
C224—C227—H22C | 109.5 | P1—Ag1—S2 | 104.24 (2) |
H22A—C227—H22C | 109.5 | P2—Ag1—S2 | 110.75 (2) |
H22B—C227—H22C | 109.5 | P3—Ag1—S2 | 95.83 (2) |
| | | |
C116—C111—C112—C113 | 0.3 (4) | C332—C331—C336—C335 | −1.2 (4) |
P1—C111—C112—C113 | −175.8 (2) | P3—C331—C336—C335 | 179.4 (2) |
C111—C112—C113—C114 | 0.1 (4) | C122—C121—P1—C131 | −105.0 (2) |
C112—C113—C114—C115 | −0.4 (4) | C126—C121—P1—C131 | 77.7 (2) |
C112—C113—C114—C117 | 179.5 (3) | C122—C121—P1—C111 | 149.2 (2) |
C113—C114—C115—C116 | 0.3 (4) | C126—C121—P1—C111 | −28.1 (2) |
C117—C114—C115—C116 | −179.6 (3) | C122—C121—P1—Ag1 | 23.8 (2) |
C114—C115—C116—C111 | 0.1 (4) | C126—C121—P1—Ag1 | −153.55 (19) |
C112—C111—C116—C115 | −0.4 (4) | C132—C131—P1—C121 | −1.9 (2) |
P1—C111—C116—C115 | 175.9 (2) | C136—C131—P1—C121 | 179.13 (18) |
C126—C121—C122—C123 | 2.7 (4) | C132—C131—P1—C111 | 103.5 (2) |
P1—C121—C122—C123 | −174.8 (2) | C136—C131—P1—C111 | −75.42 (19) |
C121—C122—C123—C124 | −0.7 (4) | C132—C131—P1—Ag1 | −130.13 (18) |
C122—C123—C124—C125 | −1.9 (4) | C136—C131—P1—Ag1 | 50.94 (19) |
C122—C123—C124—C127 | 176.0 (2) | C116—C111—P1—C121 | −82.3 (2) |
C123—C124—C125—C126 | 2.4 (4) | C112—C111—P1—C121 | 93.8 (2) |
C127—C124—C125—C126 | −175.5 (2) | C116—C111—P1—C131 | 169.7 (2) |
C124—C125—C126—C121 | −0.3 (4) | C112—C111—P1—C131 | −14.1 (2) |
C122—C121—C126—C125 | −2.2 (4) | C116—C111—P1—Ag1 | 42.9 (2) |
P1—C121—C126—C125 | 175.2 (2) | C112—C111—P1—Ag1 | −140.96 (19) |
C136—C131—C132—C133 | −0.1 (4) | C222—C221—P2—C211 | 31.2 (2) |
P1—C131—C132—C133 | −179.06 (18) | C226—C221—P2—C211 | −156.55 (19) |
C131—C132—C133—C134 | 0.1 (4) | C222—C221—P2—C231 | 137.2 (2) |
C132—C133—C134—C135 | 0.0 (4) | C226—C221—P2—C231 | −50.6 (2) |
C132—C133—C134—C137 | −178.6 (2) | C222—C221—P2—Ag1 | −96.1 (2) |
C133—C134—C135—C136 | −0.1 (4) | C226—C221—P2—Ag1 | 76.2 (2) |
C137—C134—C135—C136 | 178.6 (2) | C216—C211—P2—C221 | −147.78 (19) |
C134—C135—C136—C131 | 0.1 (4) | C212—C211—P2—C221 | 37.0 (2) |
C132—C131—C136—C135 | 0.0 (3) | C216—C211—P2—C231 | 103.8 (2) |
P1—C131—C136—C135 | 179.03 (19) | C212—C211—P2—C231 | −71.5 (2) |
C216—C211—C212—C213 | 0.3 (4) | C216—C211—P2—Ag1 | −25.2 (2) |
P2—C211—C212—C213 | 175.6 (2) | C212—C211—P2—Ag1 | 159.60 (19) |
C211—C212—C213—C214 | −1.2 (4) | C232—C231—P2—C221 | −20.8 (2) |
C212—C213—C214—C215 | 1.2 (4) | C236—C231—P2—C221 | 162.3 (2) |
C212—C213—C214—C217 | −178.1 (2) | C232—C231—P2—C211 | 89.1 (2) |
C213—C214—C215—C216 | −0.5 (4) | C236—C231—P2—C211 | −87.9 (2) |
C217—C214—C215—C216 | 178.8 (2) | C232—C231—P2—Ag1 | −142.33 (19) |
C214—C215—C216—C211 | −0.3 (4) | C236—C231—P2—Ag1 | 40.7 (2) |
C212—C211—C216—C215 | 0.4 (4) | C322—C321—P3—C331 | 73.8 (2) |
P2—C211—C216—C215 | −175.17 (19) | C326—C321—P3—C331 | −102.64 (19) |
C226—C221—C222—C223 | 1.7 (4) | C322—C321—P3—C311 | −34.0 (2) |
P2—C221—C222—C223 | 174.03 (19) | C326—C321—P3—C311 | 149.62 (19) |
C221—C222—C223—C224 | −0.1 (4) | C322—C321—P3—Ag1 | −160.02 (18) |
C222—C223—C224—C225 | −2.1 (4) | C326—C321—P3—Ag1 | 23.6 (2) |
C222—C223—C224—C227 | 178.0 (3) | C332—C331—P3—C321 | −22.0 (2) |
C223—C224—C225—C226 | 2.6 (4) | C336—C331—P3—C321 | 157.3 (2) |
C227—C224—C225—C226 | −177.4 (2) | C332—C331—P3—C311 | 84.9 (2) |
C224—C225—C226—C221 | −1.1 (4) | C336—C331—P3—C311 | −95.8 (2) |
C222—C221—C226—C225 | −1.1 (4) | C332—C331—P3—Ag1 | −148.21 (19) |
P2—C221—C226—C225 | −173.72 (19) | C336—C331—P3—Ag1 | 31.1 (2) |
C236—C231—C232—C233 | −1.1 (4) | C312—C311—P3—C321 | 113.4 (2) |
P2—C231—C232—C233 | −178.0 (2) | C316—C311—P3—C321 | −70.0 (2) |
C231—C232—C233—C234 | 0.9 (4) | C312—C311—P3—C331 | 5.0 (2) |
C232—C233—C234—C235 | 0.4 (4) | C316—C311—P3—C331 | −178.39 (19) |
C232—C233—C234—C237 | −179.3 (2) | C312—C311—P3—Ag1 | −121.25 (19) |
C233—C234—C235—C236 | −1.4 (4) | C316—C311—P3—Ag1 | 55.4 (2) |
C237—C234—C235—C236 | 178.3 (3) | N1—C1—S2—Ag1 | 14E1 (10) |
C234—C235—C236—C231 | 1.2 (4) | C121—P1—Ag1—P2 | −68.68 (10) |
C232—C231—C236—C235 | 0.1 (4) | C131—P1—Ag1—P2 | 54.20 (10) |
P2—C231—C236—C235 | 177.3 (2) | C111—P1—Ag1—P2 | 173.47 (9) |
C316—C311—C312—C313 | −0.4 (4) | C121—P1—Ag1—P3 | 63.91 (10) |
P3—C311—C312—C313 | 176.18 (19) | C131—P1—Ag1—P3 | −173.21 (9) |
C311—C312—C313—C314 | 0.0 (4) | C111—P1—Ag1—P3 | −53.94 (9) |
C312—C313—C314—C315 | 0.8 (4) | C121—P1—Ag1—S2 | 169.18 (9) |
C312—C313—C314—C317 | −178.7 (2) | C131—P1—Ag1—S2 | −67.94 (9) |
C313—C314—C315—C316 | −1.2 (4) | C111—P1—Ag1—S2 | 51.33 (9) |
C317—C314—C315—C316 | 178.3 (3) | C221—P2—Ag1—P1 | 95.04 (9) |
C314—C315—C316—C311 | 0.8 (4) | C211—P2—Ag1—P1 | −25.76 (9) |
C312—C311—C316—C315 | 0.0 (4) | C231—P2—Ag1—P1 | −146.19 (9) |
P3—C311—C316—C315 | −176.8 (2) | C221—P2—Ag1—P3 | −42.50 (9) |
C326—C321—C322—C323 | 1.1 (3) | C211—P2—Ag1—P3 | −163.30 (9) |
P3—C321—C322—C323 | −175.33 (18) | C231—P2—Ag1—P3 | 76.27 (9) |
C321—C322—C323—C324 | 0.2 (4) | C221—P2—Ag1—S2 | −146.32 (9) |
C322—C323—C324—C325 | −0.4 (4) | C211—P2—Ag1—S2 | 92.87 (9) |
C322—C323—C324—C327 | −178.5 (2) | C231—P2—Ag1—S2 | −27.56 (9) |
C323—C324—C325—C326 | −0.8 (4) | C321—P3—Ag1—P1 | 163.11 (8) |
C327—C324—C325—C326 | 177.3 (2) | C331—P3—Ag1—P1 | −76.18 (9) |
C324—C325—C326—C321 | 2.2 (4) | C311—P3—Ag1—P1 | 44.21 (10) |
C322—C321—C326—C325 | −2.3 (3) | C321—P3—Ag1—P2 | −60.96 (9) |
P3—C321—C326—C325 | 174.31 (18) | C331—P3—Ag1—P2 | 59.74 (9) |
C336—C331—C332—C333 | 1.1 (4) | C311—P3—Ag1—P2 | −179.87 (10) |
P3—C331—C332—C333 | −179.58 (19) | C321—P3—Ag1—S2 | 53.15 (9) |
C331—C332—C333—C334 | −0.5 (4) | C331—P3—Ag1—S2 | 173.85 (9) |
C332—C333—C334—C335 | −0.1 (4) | C311—P3—Ag1—S2 | −65.76 (10) |
C332—C333—C334—C337 | 178.4 (2) | C1—S2—Ag1—P1 | 76.54 (9) |
C333—C334—C335—C336 | 0.0 (4) | C1—S2—Ag1—P2 | −49.10 (10) |
C337—C334—C335—C336 | −178.5 (3) | C1—S2—Ag1—P3 | −161.09 (9) |
C334—C335—C336—C331 | 0.7 (4) | | |
Crystal data top
C63H63AgP3+·C3H6O·ClO4− | Dx = 1.329 Mg m−3 |
Mr = 1178.44 | Mo Kα radiation, λ = 0.71073 Å |
Orthorhombic, Pna21 | Cell parameters from 7165 reflections |
a = 19.8625 (8) Å | θ = 1.3–28.4° |
b = 25.3785 (9) Å | µ = 0.52 mm−1 |
c = 11.6858 (5) Å | T = 100 K |
V = 5890.6 (4) Å3 | Cuboid, white |
Z = 4 | 0.31 × 0.26 × 0.24 mm |
F(000) = 2456 | |
Data collection top
CCD area detector diffractometer | 6860 reflections with I > 2σ(I) |
phi and ω scans | Rint = 0.045 |
Absorption correction: multi-scan SADABS (Bruker, 2004) | θmax = 28.4°, θmin = 1.3° |
Tmin = 0.856, Tmax = 0.886 | h = −26→19 |
27027 measured reflections | k = −16→33 |
7691 independent reflections | l = −11→15 |
Refinement top
Refinement on F2 | H-atom parameters constrained |
Least-squares matrix: full | w = 1/[σ2(Fo2) + (0.0647P)2 + 2.2152P] where P = (Fo2 + 2Fc2)/3 |
R[F2 > 2σ(F2)] = 0.040 | (Δ/σ)max = 0.002 |
wR(F2) = 0.109 | Δρmax = 1.10 e Å−3 |
S = 1.04 | Δρmin = −0.95 e Å−3 |
7691 reflections | Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881 |
704 parameters | Absolute structure parameter: 0.08 (3) |
30 restraints | |
Special details top
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. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | Occ. (<1) |
Ag1 | 0.770722 (13) | 0.128536 (10) | 0.80882 (3) | 0.01687 (8) | |
P1 | 0.68328 (6) | 0.19361 (4) | 0.75282 (10) | 0.0189 (2) | |
P2 | 0.88769 (5) | 0.15764 (4) | 0.84181 (10) | 0.0176 (2) | |
P3 | 0.73376 (5) | 0.03615 (4) | 0.79733 (12) | 0.0158 (2) | |
Cl1 | 0.61125 (10) | 0.13702 (7) | 0.27416 (13) | 0.0529 (4) | |
O01 | 0.5983 (4) | 0.1914 (2) | 0.3025 (6) | 0.097 (2) | |
O02A | 0.5599 (16) | 0.1094 (9) | 0.326 (3) | 0.276 (10) | 0.25 |
O03A | 0.6685 (18) | 0.1280 (10) | 0.356 (4) | 0.099 (4) | 0.45 |
O04A | 0.601 (2) | 0.1331 (14) | 0.1553 (12) | 0.081 (4) | 0.25 |
O02B | 0.5557 (7) | 0.1097 (6) | 0.2960 (9) | 0.276 (10) | 0.75 |
O03B | 0.6677 (14) | 0.1250 (9) | 0.337 (3) | 0.099 (4) | 0.55 |
O04B | 0.6302 (6) | 0.1408 (4) | 0.1569 (6) | 0.081 (4) | 0.75 |
O002 | 0.8646 (2) | 0.09024 (18) | 0.2722 (4) | 0.0477 (11) | |
C001 | 0.7852 (4) | 0.0803 (4) | 0.1257 (6) | 0.065 (2) | |
H01A | 0.8062 | 0.0455 | 0.118 | 0.097* | |
H01B | 0.7873 | 0.0988 | 0.0522 | 0.097* | |
H01C | 0.738 | 0.0761 | 0.1487 | 0.097* | |
C002 | 0.8221 (3) | 0.1117 (3) | 0.2152 (5) | 0.0439 (15) | |
C003 | 0.8067 (4) | 0.1688 (3) | 0.2271 (8) | 0.067 (2) | |
H03A | 0.8393 | 0.1851 | 0.2791 | 0.1* | |
H03B | 0.7612 | 0.1731 | 0.2582 | 0.1* | |
H03C | 0.8094 | 0.1858 | 0.152 | 0.1* | |
C111 | 0.6645 (2) | 0.24153 (17) | 0.8646 (4) | 0.0197 (9) | |
C112 | 0.6484 (2) | 0.29421 (16) | 0.8418 (4) | 0.0207 (9) | |
H112 | 0.6469 | 0.3064 | 0.765 | 0.025* | |
C113 | 0.6345 (2) | 0.32867 (18) | 0.9308 (4) | 0.0226 (9) | |
H113 | 0.6238 | 0.3643 | 0.9141 | 0.027* | |
C114 | 0.6360 (2) | 0.31173 (18) | 1.0452 (4) | 0.0192 (9) | |
C115 | 0.6516 (2) | 0.25909 (19) | 1.0665 (4) | 0.0235 (10) | |
H115 | 0.6522 | 0.2466 | 1.1431 | 0.028* | |
C116 | 0.6663 (2) | 0.22468 (19) | 0.9775 (4) | 0.0251 (10) | |
H116 | 0.6777 | 0.1892 | 0.9942 | 0.03* | |
C117 | 0.6187 (3) | 0.3491 (2) | 1.1413 (5) | 0.0315 (11) | |
H11A | 0.5707 | 0.3461 | 1.1596 | 0.047* | |
H11B | 0.6287 | 0.3854 | 1.1176 | 0.047* | |
H11C | 0.6455 | 0.3403 | 1.209 | 0.047* | |
C121 | 0.7123 (2) | 0.23286 (18) | 0.6316 (4) | 0.0215 (9) | |
C122 | 0.7756 (2) | 0.25563 (19) | 0.6419 (5) | 0.0272 (11) | |
H122 | 0.8 | 0.2522 | 0.7115 | 0.033* | |
C123 | 0.8034 (3) | 0.2833 (2) | 0.5515 (5) | 0.0327 (12) | |
H123 | 0.8464 | 0.2991 | 0.5605 | 0.039* | |
C124 | 0.7700 (3) | 0.2884 (2) | 0.4483 (5) | 0.0346 (13) | |
C125 | 0.7070 (3) | 0.2665 (2) | 0.4384 (5) | 0.0359 (12) | |
H125 | 0.6829 | 0.2703 | 0.3686 | 0.043* | |
C126 | 0.6776 (3) | 0.2389 (2) | 0.5290 (5) | 0.0293 (11) | |
H126 | 0.6339 | 0.2242 | 0.5206 | 0.035* | |
C127 | 0.8015 (4) | 0.3174 (2) | 0.3483 (6) | 0.0473 (16) | |
H12A | 0.8183 | 0.2919 | 0.2923 | 0.071* | |
H12B | 0.839 | 0.3392 | 0.3758 | 0.071* | |
H12C | 0.7677 | 0.34 | 0.3121 | 0.071* | |
C131 | 0.6018 (2) | 0.16513 (17) | 0.7151 (4) | 0.0217 (9) | |
C132 | 0.5478 (2) | 0.16802 (17) | 0.7900 (4) | 0.0232 (10) | |
H132 | 0.5521 | 0.1873 | 0.8593 | 0.028* | |
C133 | 0.4873 (3) | 0.14277 (19) | 0.7641 (5) | 0.0275 (10) | |
H133 | 0.4508 | 0.1446 | 0.8166 | 0.033* | |
C134 | 0.4798 (2) | 0.11505 (19) | 0.6630 (5) | 0.0278 (11) | |
C135 | 0.5334 (2) | 0.1125 (2) | 0.5873 (5) | 0.0272 (10) | |
H135 | 0.5284 | 0.0943 | 0.5168 | 0.033* | |
C136 | 0.5949 (2) | 0.13659 (18) | 0.6143 (5) | 0.0249 (10) | |
H136 | 0.632 | 0.1334 | 0.5634 | 0.03* | |
C137 | 0.4146 (3) | 0.0869 (2) | 0.6349 (6) | 0.0389 (13) | |
H13A | 0.415 | 0.0517 | 0.6694 | 0.058* | |
H13B | 0.41 | 0.0836 | 0.5516 | 0.058* | |
H13C | 0.3765 | 0.1071 | 0.6653 | 0.058* | |
C211 | 0.9184 (2) | 0.17807 (17) | 0.7017 (4) | 0.0187 (9) | |
C212 | 0.9609 (2) | 0.22019 (19) | 0.6857 (4) | 0.0235 (10) | |
H212 | 0.977 | 0.2392 | 0.7501 | 0.028* | |
C213 | 0.9805 (2) | 0.2352 (2) | 0.5767 (5) | 0.0262 (10) | |
H213 | 1.0087 | 0.265 | 0.5671 | 0.031* | |
C214 | 0.9591 (3) | 0.2068 (2) | 0.4806 (4) | 0.0283 (11) | |
C215 | 0.9176 (2) | 0.1640 (2) | 0.4973 (4) | 0.0275 (10) | |
H215 | 0.9033 | 0.1438 | 0.4333 | 0.033* | |
C216 | 0.8964 (2) | 0.14999 (18) | 0.6059 (4) | 0.0222 (9) | |
H216 | 0.8667 | 0.121 | 0.6155 | 0.027* | |
C217 | 0.9812 (3) | 0.2222 (3) | 0.3624 (5) | 0.0462 (15) | |
H21A | 0.9699 | 0.1939 | 0.3086 | 0.069* | |
H21B | 1.0299 | 0.2281 | 0.3619 | 0.069* | |
H21C | 0.9581 | 0.2546 | 0.3394 | 0.069* | |
C221 | 0.9494 (2) | 0.10948 (17) | 0.8932 (4) | 0.0183 (8) | |
C222 | 0.99060 (18) | 0.08134 (15) | 0.8180 (5) | 0.0193 (8) | |
H222 | 0.9898 | 0.0891 | 0.7385 | 0.023* | |
C223 | 1.0329 (2) | 0.04185 (17) | 0.8596 (4) | 0.0228 (9) | |
H223 | 1.0612 | 0.0233 | 0.808 | 0.027* | |
C224 | 1.0344 (2) | 0.02942 (17) | 0.9738 (5) | 0.0229 (10) | |
C225 | 0.9937 (2) | 0.05766 (19) | 1.0488 (4) | 0.0263 (10) | |
H225 | 0.9949 | 0.0498 | 1.1283 | 0.032* | |
C226 | 0.9514 (2) | 0.0972 (2) | 1.0091 (4) | 0.0258 (10) | |
H226 | 0.9236 | 0.1159 | 1.0613 | 0.031* | |
C227 | 1.0801 (3) | −0.0135 (2) | 1.0193 (5) | 0.0330 (12) | |
H22A | 1.0986 | −0.0337 | 0.9551 | 0.049* | |
H22B | 1.0542 | −0.0371 | 1.0692 | 0.049* | |
H22C | 1.117 | 0.0024 | 1.0629 | 0.049* | |
C231 | 0.8995 (2) | 0.21398 (17) | 0.9351 (4) | 0.0194 (9) | |
C232 | 0.9614 (2) | 0.22777 (19) | 0.9834 (4) | 0.0225 (10) | |
H232 | 0.9997 | 0.2061 | 0.9706 | 0.027* | |
C233 | 0.9675 (2) | 0.27307 (19) | 1.0501 (4) | 0.0251 (10) | |
H233 | 1.0098 | 0.2814 | 1.0836 | 0.03* | |
C234 | 0.9123 (3) | 0.30655 (19) | 1.0685 (5) | 0.0286 (11) | |
C235 | 0.8506 (3) | 0.29210 (18) | 1.0211 (5) | 0.0282 (11) | |
H235 | 0.8124 | 0.3138 | 1.0334 | 0.034* | |
C236 | 0.8440 (2) | 0.24688 (18) | 0.9567 (4) | 0.0240 (10) | |
H236 | 0.8012 | 0.2378 | 0.9263 | 0.029* | |
C237 | 0.9203 (3) | 0.3562 (2) | 1.1368 (6) | 0.0418 (15) | |
H23A | 0.9671 | 0.3594 | 1.1626 | 0.063* | |
H23B | 0.8904 | 0.3551 | 1.2035 | 0.063* | |
H23C | 0.9087 | 0.3866 | 1.089 | 0.063* | |
C311 | 0.7805 (2) | −0.01189 (16) | 0.8820 (4) | 0.0161 (8) | |
C312 | 0.7494 (3) | −0.04657 (19) | 0.9584 (4) | 0.0191 (9) | |
H312 | 0.702 | −0.0455 | 0.969 | 0.023* | |
C313 | 0.7883 (2) | −0.08271 (18) | 1.0189 (4) | 0.0233 (9) | |
H313 | 0.7669 | −0.1063 | 1.0706 | 0.028* | |
C314 | 0.8576 (2) | −0.08507 (17) | 1.0053 (4) | 0.0217 (9) | |
C315 | 0.8877 (2) | −0.05049 (18) | 0.9285 (5) | 0.0260 (10) | |
H315 | 0.935 | −0.0519 | 0.9173 | 0.031* | |
C316 | 0.8499 (2) | −0.01392 (17) | 0.8679 (4) | 0.0227 (9) | |
H316 | 0.8715 | 0.0098 | 0.8168 | 0.027* | |
C317 | 0.8987 (3) | −0.1239 (2) | 1.0733 (5) | 0.0339 (12) | |
H31A | 0.8937 | −0.1164 | 1.1551 | 0.051* | |
H31B | 0.9462 | −0.1207 | 1.0517 | 0.051* | |
H31C | 0.883 | −0.1597 | 1.0573 | 0.051* | |
C321 | 0.6463 (2) | 0.02764 (16) | 0.8391 (4) | 0.0181 (9) | |
C322 | 0.6021 (2) | −0.00361 (19) | 0.7785 (4) | 0.0241 (10) | |
H322 | 0.6173 | −0.0224 | 0.7131 | 0.029* | |
C323 | 0.5347 (2) | −0.00778 (18) | 0.8130 (5) | 0.0268 (9) | |
H323 | 0.5045 | −0.0291 | 0.7701 | 0.032* | |
C324 | 0.5114 (2) | 0.01883 (18) | 0.9087 (4) | 0.0236 (10) | |
C325 | 0.5571 (2) | 0.04928 (19) | 0.9704 (4) | 0.0265 (10) | |
H325 | 0.5423 | 0.067 | 1.0375 | 0.032* | |
C326 | 0.6238 (2) | 0.05433 (18) | 0.9360 (4) | 0.0221 (9) | |
H326 | 0.654 | 0.0759 | 0.9784 | 0.027* | |
C327 | 0.4383 (3) | 0.0164 (2) | 0.9431 (6) | 0.0366 (13) | |
H32A | 0.435 | 0.0097 | 1.0255 | 0.055* | |
H32B | 0.4159 | −0.0121 | 0.9012 | 0.055* | |
H32C | 0.4164 | 0.05 | 0.9249 | 0.055* | |
C331 | 0.7400 (2) | 0.00972 (18) | 0.6533 (4) | 0.0192 (9) | |
C332 | 0.7468 (3) | −0.0444 (2) | 0.6325 (4) | 0.0227 (10) | |
H332 | 0.7489 | −0.0684 | 0.6947 | 0.027* | |
C333 | 0.7506 (3) | −0.0628 (2) | 0.5203 (5) | 0.0292 (11) | |
H333 | 0.7553 | −0.0996 | 0.5073 | 0.035* | |
C334 | 0.7475 (3) | −0.0292 (2) | 0.4280 (4) | 0.0293 (11) | |
C335 | 0.7400 (2) | 0.0243 (2) | 0.4486 (5) | 0.0290 (11) | |
H335 | 0.7366 | 0.048 | 0.3859 | 0.035* | |
C336 | 0.7371 (2) | 0.0438 (2) | 0.5596 (4) | 0.0236 (10) | |
H336 | 0.7332 | 0.0807 | 0.5719 | 0.028* | |
C337 | 0.7528 (3) | −0.0497 (3) | 0.3073 (6) | 0.0450 (14) | |
H33A | 0.7972 | −0.0411 | 0.276 | 0.067* | |
H33B | 0.7178 | −0.0334 | 0.2599 | 0.067* | |
H33C | 0.7466 | −0.088 | 0.3074 | 0.067* | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Ag1 | 0.01589 (13) | 0.01270 (13) | 0.02203 (15) | 0.00105 (10) | −0.00106 (15) | 0.00151 (14) |
P1 | 0.0171 (5) | 0.0161 (5) | 0.0236 (6) | 0.0036 (4) | 0.0002 (4) | 0.0035 (5) |
P2 | 0.0160 (5) | 0.0155 (5) | 0.0213 (6) | 0.0013 (4) | −0.0011 (4) | 0.0000 (4) |
P3 | 0.0158 (4) | 0.0129 (4) | 0.0187 (6) | 0.0002 (3) | 0.0014 (4) | −0.0004 (5) |
Cl1 | 0.0749 (11) | 0.0613 (10) | 0.0225 (7) | −0.0194 (8) | −0.0054 (7) | 0.0083 (6) |
O01 | 0.168 (6) | 0.064 (3) | 0.060 (4) | 0.043 (4) | 0.024 (5) | −0.002 (4) |
O02A | 0.358 (15) | 0.409 (16) | 0.062 (7) | −0.353 (15) | −0.124 (9) | 0.144 (10) |
O03A | 0.132 (6) | 0.134 (6) | 0.029 (12) | 0.083 (5) | 0.002 (5) | 0.007 (5) |
O04A | 0.169 (13) | 0.048 (4) | 0.026 (3) | −0.043 (5) | 0.009 (4) | 0.006 (2) |
O02B | 0.358 (15) | 0.409 (16) | 0.062 (7) | −0.353 (15) | −0.124 (9) | 0.144 (10) |
O03B | 0.132 (6) | 0.134 (6) | 0.029 (12) | 0.083 (5) | 0.002 (5) | 0.007 (5) |
O04B | 0.169 (13) | 0.048 (4) | 0.026 (3) | −0.043 (5) | 0.009 (4) | 0.006 (2) |
O002 | 0.060 (3) | 0.053 (3) | 0.031 (2) | −0.008 (2) | −0.007 (2) | −0.0053 (19) |
C001 | 0.062 (4) | 0.101 (7) | 0.031 (3) | −0.046 (4) | −0.002 (3) | −0.006 (4) |
C002 | 0.051 (4) | 0.060 (4) | 0.021 (3) | −0.023 (3) | −0.001 (3) | 0.006 (3) |
C003 | 0.080 (6) | 0.048 (4) | 0.073 (5) | −0.021 (4) | −0.038 (5) | 0.015 (4) |
C111 | 0.0160 (19) | 0.021 (2) | 0.022 (2) | 0.0024 (16) | 0.0003 (17) | 0.0053 (18) |
C112 | 0.023 (2) | 0.0169 (19) | 0.022 (2) | 0.0014 (15) | 0.0013 (17) | 0.0066 (16) |
C113 | 0.023 (2) | 0.019 (2) | 0.026 (2) | 0.0018 (17) | −0.0028 (19) | 0.0046 (18) |
C114 | 0.0145 (19) | 0.022 (2) | 0.021 (2) | −0.0021 (16) | 0.0000 (16) | 0.0001 (17) |
C115 | 0.025 (2) | 0.025 (2) | 0.020 (2) | 0.0008 (18) | −0.0037 (18) | 0.0079 (19) |
C116 | 0.025 (2) | 0.022 (2) | 0.028 (3) | 0.0011 (18) | −0.003 (2) | 0.0085 (19) |
C117 | 0.037 (3) | 0.029 (3) | 0.028 (3) | 0.000 (2) | 0.000 (2) | −0.006 (2) |
C121 | 0.020 (2) | 0.021 (2) | 0.024 (2) | 0.0081 (17) | 0.0081 (18) | 0.0030 (18) |
C122 | 0.026 (2) | 0.021 (2) | 0.034 (3) | 0.0038 (18) | 0.003 (2) | 0.008 (2) |
C123 | 0.028 (3) | 0.024 (2) | 0.047 (3) | 0.0012 (19) | 0.012 (2) | 0.010 (2) |
C124 | 0.040 (3) | 0.025 (3) | 0.039 (3) | 0.011 (2) | 0.017 (2) | 0.007 (2) |
C125 | 0.042 (3) | 0.037 (3) | 0.028 (3) | 0.003 (2) | 0.005 (2) | 0.008 (2) |
C126 | 0.029 (3) | 0.032 (3) | 0.027 (3) | 0.004 (2) | 0.006 (2) | 0.005 (2) |
C127 | 0.059 (4) | 0.043 (3) | 0.040 (3) | 0.005 (3) | 0.024 (3) | 0.015 (3) |
C131 | 0.020 (2) | 0.018 (2) | 0.027 (2) | 0.0060 (16) | −0.0026 (18) | 0.0045 (18) |
C132 | 0.025 (2) | 0.020 (2) | 0.025 (3) | 0.0017 (15) | −0.0001 (19) | 0.0044 (18) |
C133 | 0.026 (2) | 0.023 (2) | 0.033 (3) | −0.0020 (18) | 0.003 (2) | 0.003 (2) |
C134 | 0.025 (2) | 0.020 (2) | 0.039 (3) | 0.0005 (18) | −0.005 (2) | 0.006 (2) |
C135 | 0.022 (2) | 0.025 (2) | 0.035 (3) | 0.0041 (18) | 0.000 (2) | −0.003 (2) |
C136 | 0.025 (2) | 0.024 (2) | 0.026 (3) | 0.0037 (18) | 0.002 (2) | 0.0002 (19) |
C137 | 0.028 (3) | 0.032 (3) | 0.056 (4) | −0.009 (2) | 0.000 (3) | −0.002 (3) |
C211 | 0.019 (2) | 0.017 (2) | 0.020 (2) | 0.0006 (16) | −0.0018 (17) | 0.0012 (17) |
C212 | 0.023 (2) | 0.021 (2) | 0.027 (3) | −0.0008 (18) | −0.0018 (19) | −0.0041 (19) |
C213 | 0.021 (2) | 0.027 (2) | 0.030 (3) | −0.0006 (18) | 0.001 (2) | 0.000 (2) |
C214 | 0.027 (2) | 0.035 (3) | 0.023 (2) | 0.006 (2) | 0.007 (2) | 0.000 (2) |
C215 | 0.027 (2) | 0.031 (3) | 0.024 (3) | 0.0028 (19) | −0.002 (2) | −0.007 (2) |
C216 | 0.020 (2) | 0.021 (2) | 0.026 (2) | −0.0002 (17) | −0.0038 (18) | −0.0022 (19) |
C217 | 0.053 (4) | 0.058 (4) | 0.028 (3) | 0.002 (3) | 0.013 (3) | 0.003 (3) |
C221 | 0.0156 (19) | 0.0155 (19) | 0.024 (2) | 0.0035 (15) | −0.0022 (17) | −0.0016 (17) |
C222 | 0.0171 (17) | 0.0186 (17) | 0.022 (2) | −0.0010 (13) | −0.001 (2) | 0.000 (2) |
C223 | 0.018 (2) | 0.019 (2) | 0.031 (3) | 0.0010 (16) | 0.0009 (18) | −0.0047 (19) |
C224 | 0.016 (2) | 0.015 (2) | 0.038 (3) | −0.0022 (16) | −0.0059 (19) | 0.0034 (19) |
C225 | 0.029 (2) | 0.030 (3) | 0.020 (2) | 0.0019 (19) | −0.0029 (19) | 0.0028 (19) |
C226 | 0.026 (2) | 0.028 (2) | 0.024 (2) | 0.0047 (18) | 0.0000 (19) | 0.000 (2) |
C227 | 0.024 (2) | 0.026 (3) | 0.049 (3) | 0.0017 (19) | −0.005 (2) | 0.010 (2) |
C231 | 0.024 (2) | 0.018 (2) | 0.017 (2) | 0.0000 (16) | 0.0026 (17) | −0.0020 (17) |
C232 | 0.023 (2) | 0.020 (2) | 0.025 (2) | 0.0023 (18) | −0.0010 (19) | −0.0019 (19) |
C233 | 0.027 (2) | 0.026 (2) | 0.022 (2) | −0.0033 (18) | 0.0060 (19) | −0.0060 (19) |
C234 | 0.039 (3) | 0.020 (2) | 0.027 (3) | −0.005 (2) | 0.015 (2) | −0.007 (2) |
C235 | 0.033 (3) | 0.017 (2) | 0.035 (3) | 0.0073 (18) | 0.012 (2) | −0.001 (2) |
C236 | 0.021 (2) | 0.019 (2) | 0.032 (3) | 0.0033 (17) | 0.0018 (19) | 0.0000 (19) |
C237 | 0.052 (4) | 0.022 (2) | 0.051 (4) | −0.011 (2) | 0.030 (3) | −0.012 (2) |
C311 | 0.0167 (19) | 0.0110 (18) | 0.021 (2) | −0.0004 (14) | −0.0007 (16) | −0.0010 (16) |
C312 | 0.020 (2) | 0.020 (2) | 0.018 (2) | −0.0033 (18) | 0.0002 (18) | 0.0005 (18) |
C313 | 0.030 (2) | 0.018 (2) | 0.021 (2) | −0.0036 (18) | 0.0022 (19) | 0.0035 (18) |
C314 | 0.024 (2) | 0.017 (2) | 0.025 (2) | 0.0032 (16) | −0.0070 (19) | −0.0019 (18) |
C315 | 0.016 (2) | 0.021 (2) | 0.041 (3) | 0.0018 (17) | −0.007 (2) | 0.005 (2) |
C316 | 0.023 (2) | 0.018 (2) | 0.027 (3) | 0.0008 (16) | 0.0021 (19) | 0.0065 (18) |
C317 | 0.035 (3) | 0.025 (3) | 0.042 (3) | 0.001 (2) | −0.013 (2) | 0.007 (2) |
C321 | 0.0190 (19) | 0.0157 (18) | 0.020 (2) | −0.0002 (14) | 0.0014 (16) | 0.0021 (16) |
C322 | 0.024 (2) | 0.027 (2) | 0.022 (2) | −0.0028 (17) | 0.0017 (17) | −0.0079 (18) |
C323 | 0.0179 (18) | 0.031 (2) | 0.031 (2) | −0.0016 (15) | 0.002 (2) | −0.001 (3) |
C324 | 0.019 (2) | 0.022 (2) | 0.030 (3) | 0.0044 (17) | 0.0051 (19) | 0.0056 (19) |
C325 | 0.030 (2) | 0.025 (2) | 0.025 (2) | 0.0046 (19) | 0.008 (2) | −0.004 (2) |
C326 | 0.019 (2) | 0.020 (2) | 0.027 (2) | 0.0013 (16) | 0.0023 (18) | −0.0046 (18) |
C327 | 0.023 (3) | 0.040 (3) | 0.047 (3) | 0.005 (2) | 0.013 (2) | 0.002 (3) |
C331 | 0.014 (2) | 0.022 (2) | 0.022 (2) | −0.0023 (15) | 0.0016 (17) | 0.0002 (18) |
C332 | 0.022 (2) | 0.023 (2) | 0.022 (2) | −0.0015 (19) | 0.0032 (19) | 0.0016 (19) |
C333 | 0.025 (2) | 0.033 (3) | 0.029 (3) | 0.000 (2) | 0.003 (2) | −0.012 (2) |
C334 | 0.020 (2) | 0.047 (3) | 0.022 (3) | 0.003 (2) | 0.0008 (19) | −0.007 (2) |
C335 | 0.019 (2) | 0.044 (3) | 0.024 (3) | 0.002 (2) | −0.0001 (19) | 0.006 (2) |
C336 | 0.019 (2) | 0.026 (2) | 0.025 (3) | 0.0028 (17) | 0.0005 (18) | 0.0073 (19) |
C337 | 0.037 (3) | 0.072 (4) | 0.025 (3) | 0.001 (3) | 0.005 (3) | −0.015 (4) |
Geometric parameters (Å, º) top
Ag1—P3 | 2.4607 (10) | C214—C217 | 1.501 (7) |
Ag1—P2 | 2.4681 (11) | C215—C216 | 1.384 (7) |
Ag1—P1 | 2.4844 (11) | C215—H215 | 0.95 |
P1—C111 | 1.823 (5) | C216—H216 | 0.95 |
P1—C121 | 1.825 (5) | C217—H21A | 0.98 |
P1—C131 | 1.827 (5) | C217—H21B | 0.98 |
P2—C231 | 1.813 (5) | C217—H21C | 0.98 |
P2—C211 | 1.823 (5) | C221—C226 | 1.390 (7) |
P2—C221 | 1.831 (4) | C221—C222 | 1.397 (6) |
P3—C331 | 1.816 (5) | C222—C223 | 1.396 (6) |
P3—C321 | 1.817 (4) | C222—H222 | 0.95 |
P3—C311 | 1.824 (4) | C223—C224 | 1.371 (7) |
Cl1—O02B | 1.328 (9) | C223—H223 | 0.95 |
Cl1—O03B | 1.376 (14) | C224—C225 | 1.392 (7) |
Cl1—O02A | 1.376 (15) | C224—C227 | 1.515 (6) |
Cl1—O04A | 1.407 (15) | C225—C226 | 1.389 (7) |
Cl1—O04B | 1.424 (7) | C225—H225 | 0.95 |
Cl1—O01 | 1.443 (5) | C226—H226 | 0.95 |
Cl1—O03A | 1.50 (2) | C227—H22A | 0.98 |
O002—C002 | 1.205 (8) | C227—H22B | 0.98 |
C001—C002 | 1.505 (9) | C227—H22C | 0.98 |
C001—H01A | 0.98 | C231—C232 | 1.397 (7) |
C001—H01B | 0.98 | C231—C236 | 1.406 (6) |
C001—H01C | 0.98 | C232—C233 | 1.394 (7) |
C002—C003 | 1.489 (11) | C232—H232 | 0.95 |
C003—H03A | 0.98 | C233—C234 | 1.404 (7) |
C003—H03B | 0.98 | C233—H233 | 0.95 |
C003—H03C | 0.98 | C234—C235 | 1.394 (8) |
C111—C116 | 1.388 (7) | C234—C237 | 1.501 (7) |
C111—C112 | 1.400 (6) | C235—C236 | 1.379 (7) |
C112—C113 | 1.387 (7) | C235—H235 | 0.95 |
C112—H112 | 0.95 | C236—H236 | 0.95 |
C113—C114 | 1.404 (7) | C237—H23A | 0.98 |
C113—H113 | 0.95 | C237—H23B | 0.98 |
C114—C115 | 1.394 (6) | C237—H23C | 0.98 |
C114—C117 | 1.510 (7) | C311—C316 | 1.388 (6) |
C115—C116 | 1.389 (7) | C311—C312 | 1.399 (6) |
C115—H115 | 0.95 | C312—C313 | 1.392 (7) |
C116—H116 | 0.95 | C312—H312 | 0.95 |
C117—H11A | 0.98 | C313—C314 | 1.386 (7) |
C117—H11B | 0.98 | C313—H313 | 0.95 |
C117—H11C | 0.98 | C314—C315 | 1.390 (7) |
C121—C126 | 1.391 (7) | C314—C317 | 1.507 (7) |
C121—C122 | 1.389 (7) | C315—C316 | 1.387 (6) |
C122—C123 | 1.383 (7) | C315—H315 | 0.95 |
C122—H122 | 0.95 | C316—H316 | 0.95 |
C123—C124 | 1.382 (9) | C317—H31A | 0.98 |
C123—H123 | 0.95 | C317—H31B | 0.98 |
C124—C125 | 1.375 (9) | C317—H31C | 0.98 |
C124—C127 | 1.517 (8) | C321—C322 | 1.379 (6) |
C125—C126 | 1.398 (7) | C321—C326 | 1.393 (6) |
C125—H125 | 0.95 | C322—C323 | 1.402 (6) |
C126—H126 | 0.95 | C322—H322 | 0.95 |
C127—H12A | 0.98 | C323—C324 | 1.385 (7) |
C127—H12B | 0.98 | C323—H323 | 0.95 |
C127—H12C | 0.98 | C324—C325 | 1.393 (7) |
C131—C132 | 1.386 (7) | C324—C327 | 1.509 (7) |
C131—C136 | 1.390 (7) | C325—C326 | 1.391 (7) |
C132—C133 | 1.396 (7) | C325—H325 | 0.95 |
C132—H132 | 0.95 | C326—H326 | 0.95 |
C133—C134 | 1.384 (8) | C327—H32A | 0.98 |
C133—H133 | 0.95 | C327—H32B | 0.98 |
C134—C135 | 1.386 (7) | C327—H32C | 0.98 |
C134—C137 | 1.515 (7) | C331—C336 | 1.397 (6) |
C135—C136 | 1.402 (7) | C331—C332 | 1.401 (7) |
C135—H135 | 0.95 | C332—C333 | 1.394 (7) |
C136—H136 | 0.95 | C332—H332 | 0.95 |
C137—H13A | 0.98 | C333—C334 | 1.378 (8) |
C137—H13B | 0.98 | C333—H333 | 0.95 |
C137—H13C | 0.98 | C334—C335 | 1.387 (8) |
C211—C212 | 1.375 (7) | C334—C337 | 1.507 (8) |
C211—C216 | 1.396 (6) | C335—C336 | 1.390 (7) |
C212—C213 | 1.385 (7) | C335—H335 | 0.95 |
C212—H212 | 0.95 | C336—H336 | 0.95 |
C213—C214 | 1.399 (7) | C337—H33A | 0.98 |
C213—H213 | 0.95 | C337—H33B | 0.98 |
C214—C215 | 1.378 (7) | C337—H33C | 0.98 |
| | | |
P3—Ag1—P2 | 125.07 (4) | C214—C213—H213 | 119.6 |
P3—Ag1—P1 | 114.24 (4) | C215—C214—C213 | 118.3 (5) |
P2—Ag1—P1 | 120.01 (4) | C215—C214—C217 | 120.6 (5) |
C111—P1—C121 | 104.9 (2) | C213—C214—C217 | 121.1 (5) |
C111—P1—C131 | 104.8 (2) | C214—C215—C216 | 120.9 (5) |
C121—P1—C131 | 108.0 (2) | C214—C215—H215 | 119.5 |
C111—P1—Ag1 | 113.45 (15) | C216—C215—H215 | 119.5 |
C121—P1—Ag1 | 110.26 (14) | C215—C216—C211 | 120.6 (4) |
C131—P1—Ag1 | 114.83 (14) | C215—C216—H216 | 119.7 |
C231—P2—C211 | 105.8 (2) | C211—C216—H216 | 119.7 |
C231—P2—C221 | 104.0 (2) | C214—C217—H21A | 109.5 |
C211—P2—C221 | 105.1 (2) | C214—C217—H21B | 109.5 |
C231—P2—Ag1 | 116.88 (15) | H21A—C217—H21B | 109.5 |
C211—P2—Ag1 | 105.05 (15) | C214—C217—H21C | 109.5 |
C221—P2—Ag1 | 118.75 (14) | H21A—C217—H21C | 109.5 |
C331—P3—C321 | 105.7 (2) | H21B—C217—H21C | 109.5 |
C331—P3—C311 | 102.8 (2) | C226—C221—C222 | 118.7 (4) |
C321—P3—C311 | 105.19 (19) | C226—C221—P2 | 119.2 (3) |
C331—P3—Ag1 | 112.46 (15) | C222—C221—P2 | 121.8 (4) |
C321—P3—Ag1 | 112.57 (14) | C221—C222—C223 | 120.1 (5) |
C311—P3—Ag1 | 117.08 (14) | C221—C222—H222 | 119.9 |
O02B—Cl1—O03B | 117.2 (16) | C223—C222—H222 | 119.9 |
O02B—Cl1—O02A | 15.1 (17) | C224—C223—C222 | 121.1 (4) |
O03B—Cl1—O02A | 105 (3) | C224—C223—H223 | 119.4 |
O02B—Cl1—O04A | 91.8 (14) | C222—C223—H223 | 119.4 |
O03B—Cl1—O04A | 129 (3) | C223—C224—C225 | 118.8 (4) |
O02A—Cl1—O04A | 106.9 (17) | C223—C224—C227 | 121.3 (5) |
O02B—Cl1—O04B | 116.1 (6) | C225—C224—C227 | 119.8 (5) |
O03B—Cl1—O04B | 108.4 (19) | C226—C225—C224 | 120.8 (5) |
O02A—Cl1—O04B | 130.7 (14) | C226—C225—H225 | 119.6 |
O04A—Cl1—O04B | 25.0 (17) | C224—C225—H225 | 119.6 |
O02B—Cl1—O01 | 107.9 (9) | C225—C226—C221 | 120.4 (5) |
O03B—Cl1—O01 | 103.6 (10) | C225—C226—H226 | 119.8 |
O02A—Cl1—O01 | 104.7 (13) | C221—C226—H226 | 119.8 |
O04A—Cl1—O01 | 105.5 (16) | C224—C227—H22A | 109.5 |
O04B—Cl1—O01 | 101.8 (5) | C224—C227—H22B | 109.5 |
O02B—Cl1—O03A | 115 (2) | H22A—C227—H22B | 109.5 |
O03B—Cl1—O03A | 8 (3) | C224—C227—H22C | 109.5 |
O02A—Cl1—O03A | 102 (2) | H22A—C227—H22C | 109.5 |
O04A—Cl1—O03A | 136 (3) | H22B—C227—H22C | 109.5 |
O04B—Cl1—O03A | 115 (2) | C232—C231—C236 | 117.9 (4) |
O01—Cl1—O03A | 97.8 (12) | C232—C231—P2 | 123.7 (3) |
C002—C001—H01A | 109.5 | C236—C231—P2 | 118.3 (4) |
C002—C001—H01B | 109.5 | C233—C232—C231 | 120.6 (4) |
H01A—C001—H01B | 109.5 | C233—C232—H232 | 119.7 |
C002—C001—H01C | 109.5 | C231—C232—H232 | 119.7 |
H01A—C001—H01C | 109.5 | C232—C233—C234 | 121.1 (5) |
H01B—C001—H01C | 109.5 | C232—C233—H233 | 119.4 |
O002—C002—C003 | 122.1 (6) | C234—C233—H233 | 119.4 |
O002—C002—C001 | 119.1 (7) | C235—C234—C233 | 117.8 (4) |
C003—C002—C001 | 118.7 (7) | C235—C234—C237 | 121.7 (5) |
C002—C003—H03A | 109.5 | C233—C234—C237 | 120.5 (5) |
C002—C003—H03B | 109.5 | C236—C235—C234 | 121.3 (4) |
H03A—C003—H03B | 109.5 | C236—C235—H235 | 119.4 |
C002—C003—H03C | 109.5 | C234—C235—H235 | 119.4 |
H03A—C003—H03C | 109.5 | C235—C236—C231 | 121.2 (5) |
H03B—C003—H03C | 109.5 | C235—C236—H236 | 119.4 |
C116—C111—C112 | 118.7 (4) | C231—C236—H236 | 119.4 |
C116—C111—P1 | 118.1 (3) | C234—C237—H23A | 109.5 |
C112—C111—P1 | 123.2 (4) | C234—C237—H23B | 109.5 |
C113—C112—C111 | 120.3 (4) | H23A—C237—H23B | 109.5 |
C113—C112—H112 | 119.8 | C234—C237—H23C | 109.5 |
C111—C112—H112 | 119.8 | H23A—C237—H23C | 109.5 |
C112—C113—C114 | 121.1 (4) | H23B—C237—H23C | 109.5 |
C112—C113—H113 | 119.4 | C316—C311—C312 | 119.4 (4) |
C114—C113—H113 | 119.4 | C316—C311—P3 | 117.8 (3) |
C115—C114—C113 | 117.9 (4) | C312—C311—P3 | 122.8 (3) |
C115—C114—C117 | 121.3 (4) | C313—C312—C311 | 119.6 (5) |
C113—C114—C117 | 120.7 (4) | C313—C312—H312 | 120.2 |
C116—C115—C114 | 121.0 (4) | C311—C312—H312 | 120.2 |
C116—C115—H115 | 119.5 | C314—C313—C312 | 121.4 (4) |
C114—C115—H115 | 119.5 | C314—C313—H313 | 119.3 |
C115—C116—C111 | 120.8 (4) | C312—C313—H313 | 119.3 |
C115—C116—H116 | 119.6 | C313—C314—C315 | 118.3 (4) |
C111—C116—H116 | 119.6 | C313—C314—C317 | 120.4 (4) |
C114—C117—H11A | 109.5 | C315—C314—C317 | 121.3 (4) |
C114—C117—H11B | 109.5 | C316—C315—C314 | 121.3 (4) |
H11A—C117—H11B | 109.5 | C316—C315—H315 | 119.4 |
C114—C117—H11C | 109.5 | C314—C315—H315 | 119.4 |
H11A—C117—H11C | 109.5 | C315—C316—C311 | 120.1 (4) |
H11B—C117—H11C | 109.5 | C315—C316—H316 | 120 |
C126—C121—C122 | 118.5 (5) | C311—C316—H316 | 120 |
C126—C121—P1 | 124.9 (4) | C314—C317—H31A | 109.5 |
C122—C121—P1 | 116.5 (4) | C314—C317—H31B | 109.5 |
C123—C122—C121 | 120.4 (5) | H31A—C317—H31B | 109.5 |
C123—C122—H122 | 119.8 | C314—C317—H31C | 109.5 |
C121—C122—H122 | 119.8 | H31A—C317—H31C | 109.5 |
C124—C123—C122 | 121.5 (5) | H31B—C317—H31C | 109.5 |
C124—C123—H123 | 119.2 | C322—C321—C326 | 119.5 (4) |
C122—C123—H123 | 119.2 | C322—C321—P3 | 122.7 (3) |
C125—C124—C123 | 118.2 (5) | C326—C321—P3 | 117.8 (3) |
C125—C124—C127 | 120.4 (6) | C321—C322—C323 | 120.3 (4) |
C123—C124—C127 | 121.4 (5) | C321—C322—H322 | 119.9 |
C124—C125—C126 | 121.2 (6) | C323—C322—H322 | 119.9 |
C124—C125—H125 | 119.4 | C324—C323—C322 | 120.9 (5) |
C126—C125—H125 | 119.4 | C324—C323—H323 | 119.6 |
C121—C126—C125 | 120.1 (5) | C322—C323—H323 | 119.6 |
C121—C126—H126 | 119.9 | C323—C324—C325 | 118.1 (4) |
C125—C126—H126 | 119.9 | C323—C324—C327 | 121.1 (5) |
C124—C127—H12A | 109.5 | C325—C324—C327 | 120.8 (5) |
C124—C127—H12B | 109.5 | C324—C325—C326 | 121.4 (5) |
H12A—C127—H12B | 109.5 | C324—C325—H325 | 119.3 |
C124—C127—H12C | 109.5 | C326—C325—H325 | 119.3 |
H12A—C127—H12C | 109.5 | C325—C326—C321 | 119.7 (4) |
H12B—C127—H12C | 109.5 | C325—C326—H326 | 120.1 |
C132—C131—C136 | 119.1 (4) | C321—C326—H326 | 120.1 |
C132—C131—P1 | 120.8 (4) | C324—C327—H32A | 109.5 |
C136—C131—P1 | 119.9 (4) | C324—C327—H32B | 109.5 |
C131—C132—C133 | 120.4 (5) | H32A—C327—H32B | 109.5 |
C131—C132—H132 | 119.8 | C324—C327—H32C | 109.5 |
C133—C132—H132 | 119.8 | H32A—C327—H32C | 109.5 |
C134—C133—C132 | 120.8 (5) | H32B—C327—H32C | 109.5 |
C134—C133—H133 | 119.6 | C336—C331—C332 | 118.4 (5) |
C132—C133—H133 | 119.6 | C336—C331—P3 | 119.6 (4) |
C133—C134—C135 | 119.1 (5) | C332—C331—P3 | 121.9 (4) |
C133—C134—C137 | 121.2 (5) | C333—C332—C331 | 119.8 (5) |
C135—C134—C137 | 119.7 (5) | C333—C332—H332 | 120.1 |
C134—C135—C136 | 120.4 (5) | C331—C332—H332 | 120.1 |
C134—C135—H135 | 119.8 | C334—C333—C332 | 121.7 (5) |
C136—C135—H135 | 119.8 | C334—C333—H333 | 119.1 |
C131—C136—C135 | 120.2 (5) | C332—C333—H333 | 119.1 |
C131—C136—H136 | 119.9 | C333—C334—C335 | 118.4 (5) |
C135—C136—H136 | 119.9 | C333—C334—C337 | 121.1 (5) |
C134—C137—H13A | 109.5 | C335—C334—C337 | 120.6 (5) |
C134—C137—H13B | 109.5 | C336—C335—C334 | 121.1 (5) |
H13A—C137—H13B | 109.5 | C336—C335—H335 | 119.5 |
C134—C137—H13C | 109.5 | C334—C335—H335 | 119.5 |
H13A—C137—H13C | 109.5 | C335—C336—C331 | 120.6 (5) |
H13B—C137—H13C | 109.5 | C335—C336—H336 | 119.7 |
C212—C211—C216 | 118.6 (4) | C331—C336—H336 | 119.7 |
C212—C211—P2 | 123.3 (4) | C334—C337—H33A | 109.5 |
C216—C211—P2 | 118.1 (3) | C334—C337—H33B | 109.5 |
C211—C212—C213 | 120.7 (5) | H33A—C337—H33B | 109.5 |
C211—C212—H212 | 119.6 | C334—C337—H33C | 109.5 |
C213—C212—H212 | 119.6 | H33A—C337—H33C | 109.5 |
C212—C213—C214 | 120.7 (5) | H33B—C337—H33C | 109.5 |
C212—C213—H213 | 119.6 | | |
| | | |
P3—Ag1—P1—C111 | 122.57 (16) | P2—C211—C216—C215 | 179.4 (4) |
P2—Ag1—P1—C111 | −66.41 (16) | C231—P2—C221—C226 | 51.2 (4) |
P3—Ag1—P1—C121 | −120.16 (18) | C211—P2—C221—C226 | 162.2 (4) |
P2—Ag1—P1—C121 | 50.86 (19) | Ag1—P2—C221—C226 | −80.7 (4) |
P3—Ag1—P1—C131 | 2.06 (19) | C231—P2—C221—C222 | −134.4 (4) |
P2—Ag1—P1—C131 | 173.08 (18) | C211—P2—C221—C222 | −23.4 (4) |
P3—Ag1—P2—C231 | −140.49 (17) | Ag1—P2—C221—C222 | 93.6 (4) |
P1—Ag1—P2—C231 | 49.53 (18) | C226—C221—C222—C223 | −0.2 (6) |
P3—Ag1—P2—C211 | 102.62 (15) | P2—C221—C222—C223 | −174.6 (3) |
P1—Ag1—P2—C211 | −67.37 (15) | C221—C222—C223—C224 | 0.9 (6) |
P3—Ag1—P2—C221 | −14.47 (19) | C222—C223—C224—C225 | −1.3 (7) |
P1—Ag1—P2—C221 | 175.55 (17) | C222—C223—C224—C227 | 179.8 (4) |
P2—Ag1—P3—C331 | −87.84 (16) | C223—C224—C225—C226 | 1.1 (7) |
P1—Ag1—P3—C331 | 82.65 (15) | C227—C224—C225—C226 | −180.0 (5) |
P2—Ag1—P3—C321 | 152.92 (16) | C224—C225—C226—C221 | −0.5 (8) |
P1—Ag1—P3—C321 | −36.58 (17) | C222—C221—C226—C225 | 0.0 (7) |
P2—Ag1—P3—C311 | 30.84 (18) | P2—C221—C226—C225 | 174.6 (4) |
P1—Ag1—P3—C311 | −158.67 (16) | C211—P2—C231—C232 | −78.9 (4) |
C121—P1—C111—C116 | −155.7 (4) | C221—P2—C231—C232 | 31.5 (5) |
C131—P1—C111—C116 | 90.7 (4) | Ag1—P2—C231—C232 | 164.6 (4) |
Ag1—P1—C111—C116 | −35.3 (4) | C211—P2—C231—C236 | 98.5 (4) |
C121—P1—C111—C112 | 24.3 (4) | C221—P2—C231—C236 | −151.0 (4) |
C131—P1—C111—C112 | −89.3 (4) | Ag1—P2—C231—C236 | −18.0 (4) |
Ag1—P1—C111—C112 | 144.7 (3) | C236—C231—C232—C233 | −0.5 (7) |
C116—C111—C112—C113 | 0.0 (7) | P2—C231—C232—C233 | 177.0 (4) |
P1—C111—C112—C113 | 179.9 (3) | C231—C232—C233—C234 | −1.4 (8) |
C111—C112—C113—C114 | −0.2 (7) | C232—C233—C234—C235 | 2.1 (8) |
C112—C113—C114—C115 | −0.2 (7) | C232—C233—C234—C237 | −177.7 (5) |
C112—C113—C114—C117 | −178.1 (4) | C233—C234—C235—C236 | −1.0 (8) |
C113—C114—C115—C116 | 1.0 (7) | C237—C234—C235—C236 | 178.8 (5) |
C117—C114—C115—C116 | 178.9 (4) | C234—C235—C236—C231 | −0.9 (8) |
C114—C115—C116—C111 | −1.3 (7) | C232—C231—C236—C235 | 1.6 (7) |
C112—C111—C116—C115 | 0.8 (7) | P2—C231—C236—C235 | −176.0 (4) |
P1—C111—C116—C115 | −179.2 (4) | C331—P3—C311—C316 | 70.1 (4) |
C111—P1—C121—C126 | −111.9 (4) | C321—P3—C311—C316 | −179.5 (4) |
C131—P1—C121—C126 | −0.6 (5) | Ag1—P3—C311—C316 | −53.7 (4) |
Ag1—P1—C121—C126 | 125.6 (4) | C331—P3—C311—C312 | −109.2 (4) |
C111—P1—C121—C122 | 71.9 (4) | C321—P3—C311—C312 | 1.2 (4) |
C131—P1—C121—C122 | −176.7 (4) | Ag1—P3—C311—C312 | 127.0 (4) |
Ag1—P1—C121—C122 | −50.6 (4) | C316—C311—C312—C313 | −0.3 (7) |
C126—C121—C122—C123 | −0.5 (7) | P3—C311—C312—C313 | 179.0 (4) |
P1—C121—C122—C123 | 176.0 (4) | C311—C312—C313—C314 | 0.2 (7) |
C121—C122—C123—C124 | −1.1 (8) | C312—C313—C314—C315 | −0.5 (7) |
C122—C123—C124—C125 | 1.9 (8) | C312—C313—C314—C317 | 178.9 (5) |
C122—C123—C124—C127 | −178.3 (5) | C313—C314—C315—C316 | 0.9 (7) |
C123—C124—C125—C126 | −1.3 (8) | C317—C314—C315—C316 | −178.4 (5) |
C127—C124—C125—C126 | 178.9 (5) | C314—C315—C316—C311 | −1.0 (8) |
C122—C121—C126—C125 | 1.1 (7) | C312—C311—C316—C315 | 0.7 (7) |
P1—C121—C126—C125 | −175.0 (4) | P3—C311—C316—C315 | −178.7 (4) |
C124—C125—C126—C121 | −0.3 (8) | C331—P3—C321—C322 | 12.9 (4) |
C111—P1—C131—C132 | −20.7 (4) | C311—P3—C321—C322 | −95.4 (4) |
C121—P1—C131—C132 | −132.1 (4) | Ag1—P3—C321—C322 | 136.0 (4) |
Ag1—P1—C131—C132 | 104.4 (3) | C331—P3—C321—C326 | −166.7 (3) |
C111—P1—C131—C136 | 164.4 (4) | C311—P3—C321—C326 | 85.0 (4) |
C121—P1—C131—C136 | 53.0 (4) | Ag1—P3—C321—C326 | −43.6 (4) |
Ag1—P1—C131—C136 | −70.4 (4) | C326—C321—C322—C323 | 1.1 (7) |
C136—C131—C132—C133 | −0.3 (7) | P3—C321—C322—C323 | −178.5 (4) |
P1—C131—C132—C133 | −175.2 (4) | C321—C322—C323—C324 | −0.6 (7) |
C131—C132—C133—C134 | −0.8 (7) | C322—C323—C324—C325 | −0.8 (7) |
C132—C133—C134—C135 | 0.2 (7) | C322—C323—C324—C327 | 177.3 (5) |
C132—C133—C134—C137 | 179.1 (5) | C323—C324—C325—C326 | 1.8 (7) |
C133—C134—C135—C136 | 1.5 (7) | C327—C324—C325—C326 | −176.3 (5) |
C137—C134—C135—C136 | −177.4 (5) | C324—C325—C326—C321 | −1.3 (7) |
C132—C131—C136—C135 | 2.0 (7) | C322—C321—C326—C325 | −0.1 (7) |
P1—C131—C136—C135 | 177.0 (4) | P3—C321—C326—C325 | 179.5 (4) |
C134—C135—C136—C131 | −2.7 (7) | C321—P3—C331—C336 | 97.6 (4) |
C231—P2—C211—C212 | 19.0 (5) | C311—P3—C331—C336 | −152.3 (3) |
C221—P2—C211—C212 | −90.7 (4) | Ag1—P3—C331—C336 | −25.6 (4) |
Ag1—P2—C211—C212 | 143.3 (4) | C321—P3—C331—C332 | −81.5 (4) |
C231—P2—C211—C216 | −159.7 (4) | C311—P3—C331—C332 | 28.5 (4) |
C221—P2—C211—C216 | 90.6 (4) | Ag1—P3—C331—C332 | 155.3 (4) |
Ag1—P2—C211—C216 | −35.5 (4) | C336—C331—C332—C333 | 0.0 (7) |
C216—C211—C212—C213 | 1.3 (7) | P3—C331—C332—C333 | 179.2 (4) |
P2—C211—C212—C213 | −177.4 (4) | C331—C332—C333—C334 | −0.1 (8) |
C211—C212—C213—C214 | −2.0 (8) | C332—C333—C334—C335 | −0.6 (8) |
C212—C213—C214—C215 | 0.6 (7) | C332—C333—C334—C337 | 179.0 (5) |
C212—C213—C214—C217 | −178.8 (5) | C333—C334—C335—C336 | 1.6 (8) |
C213—C214—C215—C216 | 1.3 (8) | C337—C334—C335—C336 | −178.1 (5) |
C217—C214—C215—C216 | −179.3 (5) | C334—C335—C336—C331 | −1.8 (7) |
C214—C215—C216—C211 | −1.9 (7) | C332—C331—C336—C335 | 1.0 (7) |
C212—C211—C216—C215 | 0.6 (7) | P3—C331—C336—C335 | −178.3 (4) |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
C003—H03B···O03B | 0.98 | 2.41 | 3.24 (4) | 143 |
C215—H215···O002 | 0.95 | 2.45 | 3.396 (7) | 178 |
C335—H335···O03B | 0.95 | 2.45 | 3.206 (15) | 136 |
C217—H21B···O01i | 0.98 | 2.55 | 3.272 (9) | 131 |
C116—H116···O04Bii | 0.95 | 2.45 | 3.073 (9) | 123 |
C115—H115···O01ii | 0.95 | 2.56 | 3.417 (8) | 150 |
C323—H323···O02Biii | 0.95 | 2.39 | 3.155 (8) | 138 |
Symmetry codes: (i) x+1/2, −y+1/2, z; (ii) x, y, z+1; (iii) −x+1, −y, z+1/2. |