Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806043418/hg2117sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536806043418/hg2117Isup2.hkl |
CCDC reference: 627787
Data collection: CrystalClear (Rigaku/MSC, 2005); cell refinement: CrystalClear; data reduction: CrystalClear; program(s) used to solve structure: SIR92 (Altomare et al., 1994); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPII (Johnson, 1976) and DIAMOND (Brandenburg, 2006); software used to prepare material for publication: SHELXL97.
[Cd2(C6H14O2PS2)4(C6H12N2)] | F(000) = 1220 |
Mr = 1190.02 | Dx = 1.488 Mg m−3 |
Monoclinic, P21 | Mo Kα radiation, λ = 0.71070 Å |
Hall symbol: P 2yb | Cell parameters from 9498 reflections |
a = 8.1080 (15) Å | θ = 2.4–27.5° |
b = 19.074 (3) Å | µ = 1.28 mm−1 |
c = 17.217 (3) Å | T = 103 K |
β = 94.141 (5)° | Plate, colourless |
V = 2655.7 (8) Å3 | 0.36 × 0.10 × 0.03 mm |
Z = 2 |
Rigaku AFC12K/SATURN724 diffractometer | 10355 independent reflections |
Radiation source: fine-focus sealed tube | 9882 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.062 |
ω scans | θmax = 26.0°, θmin = 2.1° |
Absorption correction: multi-scan (ABSCOR; Higashi, 1995) | h = −9→9 |
Tmin = 0.695, Tmax = 1 | k = −23→23 |
48701 measured reflections | l = −21→21 |
Refinement on F2 | Secondary atom site location: difference Fourier map |
Least-squares matrix: full | Hydrogen site location: inferred from neighbouring sites |
R[F2 > 2σ(F2)] = 0.056 | H-atom parameters constrained |
wR(F2) = 0.117 | w = 1/[σ2(Fo2) + (0.035P)2 + 11.6097P] where P = (Fo2 + 2Fc2)/3 |
S = 1.11 | (Δ/σ)max < 0.001 |
10355 reflections | Δρmax = 1.25 e Å−3 |
488 parameters | Δρmin = −1.13 e Å−3 |
1 restraint | Absolute structure: Flack (1983), 4977 Friedel pairs |
Primary atom site location: structure-invariant direct methods | Absolute structure parameter: 0 |
Experimental. IR (KBr disk): ν(C—O) 1103 (w), ν(P—O) 960 (s), ν(P—S)asymm 658 (s), ν(P—S)sym 542 (s) cm-1 |
Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes. |
Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. |
x | y | z | Uiso*/Ueq | ||
Cd1 | 0.01400 (6) | 0.49843 (2) | 0.17089 (3) | 0.02432 (12) | |
Cd2 | 0.49644 (6) | 0.21588 (2) | 0.35017 (3) | 0.02416 (12) | |
S1 | −0.2908 (2) | 0.47496 (10) | 0.18171 (10) | 0.0258 (4) | |
S2 | −0.0744 (2) | 0.43194 (10) | 0.03119 (10) | 0.0249 (4) | |
S3 | 0.1778 (2) | 0.59564 (11) | 0.11148 (11) | 0.0304 (4) | |
S4 | 0.0636 (2) | 0.58998 (10) | 0.29312 (11) | 0.0296 (4) | |
S5 | 0.3438 (2) | 0.10591 (10) | 0.38642 (11) | 0.0297 (4) | |
S6 | 0.4930 (2) | 0.13809 (10) | 0.21513 (10) | 0.0277 (4) | |
S7 | 0.8051 (2) | 0.24599 (10) | 0.34168 (10) | 0.0256 (4) | |
S8 | 0.5721 (2) | 0.28166 (10) | 0.48749 (10) | 0.0265 (4) | |
P1 | −0.2840 (2) | 0.41990 (10) | 0.08299 (10) | 0.0213 (4) | |
P2 | 0.1462 (2) | 0.64947 (10) | 0.20989 (11) | 0.0241 (4) | |
P3 | 0.4003 (2) | 0.06696 (10) | 0.28270 (11) | 0.0243 (4) | |
P4 | 0.7781 (2) | 0.30451 (10) | 0.43600 (10) | 0.0230 (4) | |
O1 | −0.3176 (6) | 0.3410 (2) | 0.1071 (3) | 0.0239 (10) | |
O2 | −0.4406 (6) | 0.4338 (3) | 0.0259 (3) | 0.0268 (11) | |
O3 | 0.3103 (6) | 0.6898 (2) | 0.2361 (3) | 0.0256 (11) | |
O4 | 0.0220 (6) | 0.7119 (3) | 0.1945 (3) | 0.0271 (10) | |
O5 | 0.5276 (6) | 0.0042 (3) | 0.2914 (3) | 0.0271 (11) | |
O6 | 0.2437 (6) | 0.0277 (3) | 0.2443 (3) | 0.0291 (11) | |
O7 | 0.9337 (6) | 0.3033 (3) | 0.4958 (3) | 0.0261 (11) | |
O8 | 0.7847 (6) | 0.3834 (3) | 0.4078 (3) | 0.0282 (11) | |
N1 | 0.1584 (7) | 0.4047 (3) | 0.2301 (3) | 0.0175 (11) | |
N2 | 0.3269 (7) | 0.3040 (3) | 0.2949 (3) | 0.0203 (12) | |
C1 | −0.3284 (9) | 0.2861 (4) | 0.0465 (4) | 0.0301 (16) | |
H1 | −0.2877 | 0.3055 | −0.0026 | 0.036* | |
C2 | −0.2159 (10) | 0.2263 (5) | 0.0758 (5) | 0.041 (2) | |
H2A | −0.1024 | 0.2436 | 0.0848 | 0.062* | |
H2B | −0.2192 | 0.1889 | 0.0367 | 0.062* | |
H2C | −0.2538 | 0.2080 | 0.1246 | 0.062* | |
C3 | −0.5088 (11) | 0.2646 (4) | 0.0317 (5) | 0.043 (2) | |
H3A | −0.5740 | 0.3049 | 0.0119 | 0.065* | |
H3B | −0.5512 | 0.2483 | 0.0804 | 0.065* | |
H3C | −0.5174 | 0.2267 | −0.0068 | 0.065* | |
C4 | −0.4506 (10) | 0.4868 (4) | −0.0374 (4) | 0.0323 (17) | |
H4 | −0.3608 | 0.4778 | −0.0730 | 0.039* | |
C5 | −0.4331 (10) | 0.5602 (4) | −0.0056 (5) | 0.0382 (19) | |
H5A | −0.3242 | 0.5656 | 0.0223 | 0.057* | |
H5B | −0.5195 | 0.5689 | 0.0303 | 0.057* | |
H5C | −0.4444 | 0.5940 | −0.0486 | 0.057* | |
C6 | −0.6160 (11) | 0.4742 (5) | −0.0809 (5) | 0.049 (2) | |
H6A | −0.6211 | 0.4258 | −0.1002 | 0.073* | |
H6B | −0.6301 | 0.5067 | −0.1250 | 0.073* | |
H6C | −0.7043 | 0.4818 | −0.0459 | 0.073* | |
C7 | 0.4678 (9) | 0.6524 (4) | 0.2533 (5) | 0.0307 (17) | |
H7 | 0.4505 | 0.6013 | 0.2428 | 0.037* | |
C8 | 0.5913 (11) | 0.6804 (5) | 0.2000 (5) | 0.045 (2) | |
H8A | 0.5527 | 0.6707 | 0.1458 | 0.067* | |
H8B | 0.6984 | 0.6575 | 0.2120 | 0.067* | |
H8C | 0.6034 | 0.7311 | 0.2076 | 0.067* | |
C9 | 0.5160 (11) | 0.6628 (5) | 0.3381 (5) | 0.047 (2) | |
H9A | 0.4301 | 0.6433 | 0.3690 | 0.071* | |
H9B | 0.5285 | 0.7130 | 0.3490 | 0.071* | |
H9C | 0.6211 | 0.6389 | 0.3517 | 0.071* | |
C10 | 0.0487 (10) | 0.7650 (4) | 0.1346 (4) | 0.0304 (17) | |
H10 | 0.1537 | 0.7547 | 0.1096 | 0.037* | |
C11 | 0.0607 (14) | 0.8358 (4) | 0.1739 (5) | 0.052 (3) | |
H11A | 0.1575 | 0.8367 | 0.2114 | 0.077* | |
H11B | −0.0394 | 0.8444 | 0.2011 | 0.077* | |
H11C | 0.0719 | 0.8724 | 0.1346 | 0.077* | |
C12 | −0.0941 (10) | 0.7597 (5) | 0.0755 (5) | 0.044 (2) | |
H12A | −0.0937 | 0.7136 | 0.0505 | 0.066* | |
H12B | −0.0853 | 0.7964 | 0.0361 | 0.066* | |
H12C | −0.1974 | 0.7658 | 0.1010 | 0.066* | |
C13 | 0.5016 (9) | −0.0548 (5) | 0.3428 (5) | 0.0363 (19) | |
H13 | 0.3906 | −0.0507 | 0.3642 | 0.044* | |
C14 | 0.6352 (11) | −0.0530 (5) | 0.4085 (6) | 0.046 (2) | |
H14A | 0.6256 | −0.0097 | 0.4385 | 0.069* | |
H14B | 0.7439 | −0.0546 | 0.3872 | 0.069* | |
H14C | 0.6229 | −0.0935 | 0.4427 | 0.069* | |
C15 | 0.5072 (15) | −0.1195 (5) | 0.2933 (6) | 0.063 (3) | |
H15A | 0.4189 | −0.1174 | 0.2514 | 0.094* | |
H15B | 0.4917 | −0.1610 | 0.3255 | 0.094* | |
H15C | 0.6146 | −0.1223 | 0.2708 | 0.094* | |
C16 | 0.0826 (8) | 0.0647 (4) | 0.2285 (5) | 0.0312 (17) | |
H16 | 0.0932 | 0.1136 | 0.2494 | 0.037* | |
C17 | −0.0434 (10) | 0.0261 (6) | 0.2716 (6) | 0.050 (2) | |
H17A | −0.0109 | 0.0270 | 0.3275 | 0.075* | |
H17B | −0.0503 | −0.0226 | 0.2535 | 0.075* | |
H17C | −0.1515 | 0.0487 | 0.2620 | 0.075* | |
C18 | 0.0460 (11) | 0.0680 (6) | 0.1415 (5) | 0.047 (2) | |
H18A | 0.1330 | 0.0948 | 0.1182 | 0.071* | |
H18B | −0.0609 | 0.0910 | 0.1297 | 0.071* | |
H18C | 0.0421 | 0.0204 | 0.1202 | 0.071* | |
C19 | 0.9725 (9) | 0.2461 (4) | 0.5523 (4) | 0.0266 (15) | |
H19 | 0.8670 | 0.2241 | 0.5667 | 0.032* | |
C20 | 1.0751 (15) | 0.1926 (5) | 0.5178 (5) | 0.061 (3) | |
H20A | 1.0131 | 0.1713 | 0.4728 | 0.091* | |
H20B | 1.1047 | 0.1563 | 0.5566 | 0.091* | |
H20C | 1.1760 | 0.2144 | 0.5009 | 0.091* | |
C21 | 1.0557 (13) | 0.2814 (5) | 0.6232 (5) | 0.050 (2) | |
H21A | 0.9786 | 0.3144 | 0.6448 | 0.075* | |
H21B | 1.1538 | 0.3067 | 0.6083 | 0.075* | |
H21C | 1.0887 | 0.2459 | 0.6624 | 0.075* | |
C22 | 0.7571 (9) | 0.4424 (4) | 0.4618 (4) | 0.0268 (15) | |
H22 | 0.7100 | 0.4245 | 0.5101 | 0.032* | |
C23 | 0.6364 (12) | 0.4906 (4) | 0.4190 (5) | 0.047 (2) | |
H23A | 0.5318 | 0.4658 | 0.4068 | 0.070* | |
H23B | 0.6814 | 0.5060 | 0.3705 | 0.070* | |
H23C | 0.6169 | 0.5315 | 0.4516 | 0.070* | |
C24 | 0.9236 (10) | 0.4769 (5) | 0.4820 (5) | 0.041 (2) | |
H24A | 0.9983 | 0.4431 | 0.5092 | 0.062* | |
H24B | 0.9089 | 0.5174 | 0.5157 | 0.062* | |
H24C | 0.9709 | 0.4923 | 0.4341 | 0.062* | |
C25 | 0.0958 (9) | 0.3377 (4) | 0.1995 (5) | 0.0278 (16) | |
H25A | 0.1031 | 0.3364 | 0.1424 | 0.033* | |
H25B | −0.0219 | 0.3324 | 0.2103 | 0.033* | |
C26 | 0.1971 (9) | 0.2765 (4) | 0.2376 (5) | 0.0296 (16) | |
H26A | 0.1228 | 0.2447 | 0.2641 | 0.036* | |
H26B | 0.2493 | 0.2494 | 0.1969 | 0.036* | |
C27 | 0.1429 (10) | 0.4061 (4) | 0.3144 (4) | 0.0340 (18) | |
H27A | 0.0248 | 0.4024 | 0.3249 | 0.041* | |
H27B | 0.1856 | 0.4512 | 0.3359 | 0.041* | |
C28 | 0.2412 (8) | 0.3445 (4) | 0.3550 (4) | 0.0244 (15) | |
H28A | 0.3238 | 0.3630 | 0.3950 | 0.029* | |
H28B | 0.1648 | 0.3133 | 0.3811 | 0.029* | |
C29 | 0.3321 (8) | 0.4131 (4) | 0.2148 (4) | 0.0260 (16) | |
H29A | 0.3732 | 0.4589 | 0.2350 | 0.031* | |
H29B | 0.3438 | 0.4120 | 0.1580 | 0.031* | |
C30 | 0.4363 (8) | 0.3524 (4) | 0.2555 (4) | 0.0230 (14) | |
H30A | 0.4952 | 0.3264 | 0.2161 | 0.028* | |
H30B | 0.5198 | 0.3724 | 0.2940 | 0.028* |
U11 | U22 | U33 | U12 | U13 | U23 | |
Cd1 | 0.0206 (2) | 0.0207 (3) | 0.0317 (3) | −0.0007 (2) | 0.00182 (18) | 0.0026 (2) |
Cd2 | 0.0231 (2) | 0.0203 (3) | 0.0292 (3) | −0.0006 (2) | 0.00203 (18) | 0.0012 (2) |
S1 | 0.0198 (8) | 0.0297 (10) | 0.0285 (9) | −0.0026 (7) | 0.0056 (7) | −0.0033 (7) |
S2 | 0.0256 (9) | 0.0266 (9) | 0.0228 (9) | −0.0013 (7) | 0.0047 (7) | 0.0010 (7) |
S3 | 0.0359 (10) | 0.0293 (10) | 0.0271 (9) | −0.0082 (8) | 0.0103 (7) | −0.0016 (8) |
S4 | 0.0382 (10) | 0.0249 (10) | 0.0265 (9) | 0.0011 (8) | 0.0073 (7) | 0.0010 (7) |
S5 | 0.0332 (10) | 0.0263 (9) | 0.0308 (9) | −0.0061 (8) | 0.0104 (7) | 0.0021 (8) |
S6 | 0.0354 (9) | 0.0225 (9) | 0.0255 (9) | 0.0016 (8) | 0.0047 (7) | 0.0017 (7) |
S7 | 0.0212 (8) | 0.0283 (9) | 0.0276 (9) | −0.0010 (7) | 0.0036 (7) | −0.0043 (7) |
S8 | 0.0221 (8) | 0.0317 (10) | 0.0261 (9) | −0.0017 (7) | 0.0060 (7) | −0.0009 (7) |
P1 | 0.0197 (8) | 0.0219 (9) | 0.0222 (9) | −0.0022 (7) | 0.0006 (7) | 0.0023 (7) |
P2 | 0.0243 (9) | 0.0215 (9) | 0.0268 (9) | −0.0023 (7) | 0.0038 (7) | 0.0013 (7) |
P3 | 0.0236 (9) | 0.0197 (9) | 0.0295 (10) | 0.0002 (7) | 0.0018 (7) | 0.0003 (7) |
P4 | 0.0207 (8) | 0.0254 (10) | 0.0231 (9) | −0.0020 (7) | 0.0024 (7) | 0.0004 (7) |
O1 | 0.033 (3) | 0.021 (2) | 0.018 (2) | −0.006 (2) | 0.0025 (19) | 0.0007 (19) |
O2 | 0.023 (2) | 0.033 (3) | 0.025 (3) | −0.001 (2) | −0.0019 (19) | 0.009 (2) |
O3 | 0.024 (3) | 0.022 (2) | 0.030 (3) | 0.004 (2) | −0.002 (2) | −0.003 (2) |
O4 | 0.027 (2) | 0.021 (2) | 0.033 (3) | 0.006 (2) | 0.0041 (19) | 0.010 (2) |
O5 | 0.030 (3) | 0.022 (3) | 0.030 (3) | 0.008 (2) | 0.0040 (19) | 0.006 (2) |
O6 | 0.029 (3) | 0.021 (2) | 0.038 (3) | 0.004 (2) | 0.004 (2) | −0.003 (2) |
O7 | 0.026 (2) | 0.031 (3) | 0.021 (2) | −0.002 (2) | −0.0005 (19) | 0.005 (2) |
O8 | 0.035 (3) | 0.026 (3) | 0.025 (3) | 0.003 (2) | 0.005 (2) | 0.002 (2) |
N1 | 0.017 (3) | 0.008 (3) | 0.027 (3) | 0.002 (2) | 0.003 (2) | 0.005 (2) |
N2 | 0.021 (3) | 0.014 (3) | 0.025 (3) | 0.001 (2) | 0.002 (2) | 0.005 (2) |
C1 | 0.040 (4) | 0.027 (4) | 0.024 (4) | −0.009 (3) | 0.004 (3) | −0.005 (3) |
C2 | 0.049 (5) | 0.041 (5) | 0.036 (4) | −0.003 (4) | 0.012 (4) | −0.014 (4) |
C3 | 0.047 (5) | 0.033 (4) | 0.049 (5) | −0.017 (4) | 0.003 (4) | −0.023 (4) |
C4 | 0.041 (4) | 0.037 (5) | 0.019 (3) | −0.006 (4) | 0.000 (3) | 0.008 (3) |
C5 | 0.042 (5) | 0.031 (4) | 0.044 (5) | 0.014 (4) | 0.017 (4) | 0.009 (4) |
C6 | 0.040 (5) | 0.060 (6) | 0.044 (5) | 0.002 (4) | −0.020 (4) | 0.020 (4) |
C7 | 0.025 (4) | 0.026 (4) | 0.041 (4) | 0.001 (3) | 0.003 (3) | 0.000 (3) |
C8 | 0.035 (5) | 0.042 (5) | 0.060 (6) | −0.004 (4) | 0.015 (4) | −0.006 (4) |
C9 | 0.044 (5) | 0.048 (5) | 0.046 (5) | 0.004 (4) | −0.020 (4) | 0.001 (4) |
C10 | 0.033 (4) | 0.028 (4) | 0.031 (4) | −0.003 (3) | 0.003 (3) | 0.005 (3) |
C11 | 0.094 (8) | 0.021 (4) | 0.039 (5) | −0.006 (4) | −0.003 (5) | 0.011 (4) |
C12 | 0.035 (4) | 0.050 (6) | 0.046 (5) | −0.014 (4) | −0.001 (4) | 0.024 (4) |
C13 | 0.025 (4) | 0.036 (5) | 0.049 (5) | −0.002 (3) | 0.005 (3) | 0.017 (4) |
C14 | 0.040 (5) | 0.040 (5) | 0.057 (6) | 0.011 (4) | 0.002 (4) | 0.024 (4) |
C15 | 0.091 (9) | 0.030 (5) | 0.065 (7) | −0.007 (5) | −0.005 (6) | 0.000 (5) |
C16 | 0.015 (3) | 0.029 (4) | 0.049 (5) | 0.001 (3) | 0.000 (3) | −0.009 (4) |
C17 | 0.025 (4) | 0.066 (6) | 0.061 (6) | 0.001 (4) | 0.009 (4) | −0.001 (5) |
C18 | 0.048 (5) | 0.062 (6) | 0.030 (4) | 0.013 (5) | −0.003 (4) | −0.005 (4) |
C19 | 0.025 (4) | 0.030 (4) | 0.024 (4) | 0.000 (3) | 0.000 (3) | 0.005 (3) |
C20 | 0.093 (8) | 0.053 (6) | 0.036 (5) | 0.041 (6) | 0.005 (5) | 0.010 (4) |
C21 | 0.072 (6) | 0.041 (5) | 0.034 (5) | −0.007 (5) | −0.016 (4) | 0.012 (4) |
C22 | 0.032 (4) | 0.027 (4) | 0.022 (4) | −0.003 (3) | 0.006 (3) | −0.002 (3) |
C23 | 0.073 (6) | 0.022 (4) | 0.044 (5) | 0.019 (4) | −0.011 (4) | −0.005 (4) |
C24 | 0.049 (5) | 0.051 (5) | 0.025 (4) | 0.001 (4) | −0.001 (3) | −0.020 (4) |
C25 | 0.025 (4) | 0.024 (4) | 0.034 (4) | −0.002 (3) | −0.003 (3) | 0.001 (3) |
C26 | 0.022 (3) | 0.031 (4) | 0.036 (4) | −0.002 (3) | 0.002 (3) | 0.001 (3) |
C27 | 0.038 (4) | 0.041 (5) | 0.025 (4) | 0.003 (3) | 0.014 (3) | 0.009 (3) |
C28 | 0.021 (3) | 0.028 (4) | 0.025 (4) | 0.007 (3) | 0.005 (3) | 0.004 (3) |
C29 | 0.019 (3) | 0.034 (4) | 0.025 (4) | −0.006 (3) | 0.006 (3) | 0.012 (3) |
C30 | 0.021 (3) | 0.026 (4) | 0.021 (3) | −0.005 (3) | −0.001 (3) | 0.008 (3) |
Cd1—S1 | 2.5319 (18) | C9—H9A | 0.9800 |
Cd1—S2 | 2.7674 (18) | C9—H9B | 0.9800 |
Cd1—S3 | 2.5384 (19) | C9—H9C | 0.9800 |
Cd1—S4 | 2.742 (2) | C10—C11 | 1.512 (12) |
Cd1—N1 | 2.331 (5) | C10—C12 | 1.488 (11) |
Cd2—S5 | 2.5361 (19) | C10—H10 | 1.0000 |
Cd2—S6 | 2.7567 (19) | C11—H11A | 0.9800 |
Cd2—S7 | 2.5818 (18) | C11—H11B | 0.9800 |
Cd2—S8 | 2.7076 (19) | C11—H11C | 0.9800 |
Cd2—N2 | 2.331 (5) | C12—H12A | 0.9800 |
S1—P1 | 2.002 (3) | C12—H12B | 0.9800 |
S2—P1 | 1.989 (2) | C12—H12C | 0.9800 |
S3—P2 | 2.013 (3) | C13—C15 | 1.503 (13) |
S4—P2 | 1.982 (3) | C13—C14 | 1.510 (12) |
S5—P3 | 2.017 (3) | C13—H13 | 1.0000 |
S6—P3 | 1.971 (3) | C14—H14A | 0.9800 |
S7—P4 | 1.995 (3) | C14—H14B | 0.9800 |
S8—P4 | 1.995 (2) | C14—H14C | 0.9800 |
P1—O2 | 1.571 (5) | C15—H15A | 0.9800 |
P1—O1 | 1.589 (5) | C15—H15B | 0.9800 |
P2—O4 | 1.569 (5) | C15—H15C | 0.9800 |
P2—O3 | 1.575 (5) | C16—C18 | 1.507 (11) |
P3—O5 | 1.581 (5) | C16—C17 | 1.499 (11) |
P3—O6 | 1.578 (5) | C16—H16 | 1.0000 |
P4—O7 | 1.569 (5) | C17—H17A | 0.9800 |
P4—O8 | 1.583 (5) | C17—H17B | 0.9800 |
O1—C1 | 1.475 (8) | C17—H17C | 0.9800 |
O2—C4 | 1.486 (8) | C18—H18A | 0.9800 |
O3—C7 | 1.474 (9) | C18—H18B | 0.9800 |
O4—C10 | 1.473 (9) | C18—H18C | 0.9800 |
O5—C13 | 1.455 (9) | C19—C20 | 1.470 (11) |
O6—C16 | 1.492 (8) | C19—C21 | 1.508 (11) |
O7—C19 | 1.480 (8) | C19—H19 | 1.0000 |
O8—C22 | 1.488 (9) | C20—H20A | 0.9800 |
N1—C25 | 1.460 (9) | C20—H20B | 0.9800 |
N1—C29 | 1.460 (8) | C20—H20C | 0.9800 |
N1—C27 | 1.466 (9) | C21—H21A | 0.9800 |
N2—C30 | 1.478 (8) | C21—H21B | 0.9800 |
N2—C28 | 1.501 (9) | C21—H21C | 0.9800 |
N2—C26 | 1.486 (9) | C22—C24 | 1.519 (11) |
C1—C3 | 1.523 (11) | C22—C23 | 1.497 (11) |
C1—C2 | 1.523 (12) | C22—H22 | 1.0000 |
C1—H1 | 1.0000 | C23—H23A | 0.9800 |
C2—H2A | 0.9800 | C23—H23B | 0.9800 |
C2—H2B | 0.9800 | C23—H23C | 0.9800 |
C2—H2C | 0.9800 | C24—H24A | 0.9800 |
C3—H3A | 0.9800 | C24—H24B | 0.9800 |
C3—H3B | 0.9800 | C24—H24C | 0.9800 |
C3—H3C | 0.9800 | C25—C26 | 1.545 (10) |
C4—C5 | 1.507 (11) | C25—H25A | 0.9900 |
C4—C6 | 1.507 (11) | C25—H25B | 0.9900 |
C4—H4 | 1.0000 | C26—H26A | 0.9900 |
C5—H5A | 0.9800 | C26—H26B | 0.9900 |
C5—H5B | 0.9800 | C27—C28 | 1.558 (10) |
C5—H5C | 0.9800 | C27—H27A | 0.9900 |
C6—H6A | 0.9800 | C27—H27B | 0.9900 |
C6—H6B | 0.9800 | C28—H28A | 0.9900 |
C6—H6C | 0.9800 | C28—H28B | 0.9900 |
C7—C8 | 1.503 (11) | C29—C30 | 1.568 (9) |
C7—C9 | 1.497 (11) | C29—H29A | 0.9900 |
C7—H7 | 1.0000 | C29—H29B | 0.9900 |
C8—H8A | 0.9800 | C30—H30A | 0.9900 |
C8—H8B | 0.9800 | C30—H30B | 0.9900 |
C8—H8C | 0.9800 | ||
S1—Cd1—S2 | 77.88 (5) | C11—C10—O4 | 107.9 (6) |
S3—Cd1—S4 | 78.00 (6) | C11—C10—C12 | 112.8 (8) |
N1—Cd1—S1 | 107.12 (14) | O4—C10—C12 | 106.7 (6) |
N1—Cd1—S3 | 118.40 (14) | C11—C10—H10 | 109.8 |
S1—Cd1—S3 | 134.48 (7) | O4—C10—H10 | 109.8 |
S2—Cd1—S4 | 166.76 (6) | C12—C10—H10 | 109.8 |
N1—Cd1—S4 | 96.41 (15) | C10—C11—H11A | 109.5 |
S1—Cd1—S4 | 98.39 (6) | C10—C11—H11B | 109.5 |
N1—Cd1—S2 | 96.83 (14) | H11A—C11—H11B | 109.5 |
S3—Cd1—S2 | 95.44 (6) | C10—C11—H11C | 109.5 |
N2—Cd2—S5 | 114.42 (15) | H11A—C11—H11C | 109.5 |
N2—Cd2—S7 | 111.20 (14) | H11B—C11—H11C | 109.5 |
S5—Cd2—S6 | 77.70 (6) | C10—C12—H12A | 109.5 |
S7—Cd2—S8 | 77.69 (5) | C10—C12—H12B | 109.5 |
S5—Cd2—S7 | 133.63 (6) | H12A—C12—H12B | 109.5 |
N2—Cd2—S8 | 96.44 (15) | C10—C12—H12C | 109.5 |
S5—Cd2—S8 | 104.61 (6) | H12A—C12—H12C | 109.5 |
N2—Cd2—S6 | 94.25 (15) | H12B—C12—H12C | 109.5 |
S7—Cd2—S6 | 91.30 (6) | O5—C13—C15 | 106.2 (7) |
S6—Cd2—S8 | 166.84 (6) | O5—C13—C14 | 108.1 (6) |
P1—S1—Cd1 | 86.74 (8) | C15—C13—C14 | 113.2 (8) |
P1—S2—Cd1 | 80.75 (8) | O5—C13—H13 | 109.7 |
P2—S3—Cd1 | 86.06 (8) | C15—C13—H13 | 109.7 |
P2—S4—Cd1 | 81.27 (8) | C14—C13—H13 | 109.7 |
P3—S5—Cd2 | 86.61 (8) | C13—C14—H14A | 109.5 |
P3—S6—Cd2 | 81.59 (8) | C13—C14—H14B | 109.5 |
P4—S7—Cd2 | 85.12 (8) | H14A—C14—H14B | 109.5 |
P4—S8—Cd2 | 81.80 (8) | C13—C14—H14C | 109.5 |
O2—P1—O1 | 100.2 (3) | H14A—C14—H14C | 109.5 |
O2—P1—S2 | 112.2 (2) | H14B—C14—H14C | 109.5 |
O1—P1—S2 | 113.2 (2) | C13—C15—H15A | 109.5 |
O2—P1—S1 | 111.9 (2) | C13—C15—H15B | 109.5 |
O1—P1—S1 | 105.04 (19) | H15A—C15—H15B | 109.5 |
S2—P1—S1 | 113.40 (11) | C13—C15—H15C | 109.5 |
O4—P2—O3 | 101.3 (3) | H15A—C15—H15C | 109.5 |
O4—P2—S4 | 108.1 (2) | H15B—C15—H15C | 109.5 |
O3—P2—S4 | 113.3 (2) | O6—C16—C18 | 107.9 (6) |
O4—P2—S3 | 111.4 (2) | O6—C16—C17 | 107.2 (7) |
O3—P2—S3 | 109.5 (2) | C18—C16—C17 | 114.8 (7) |
S4—P2—S3 | 112.75 (12) | O6—C16—H16 | 108.9 |
O5—P3—O6 | 100.4 (3) | C18—C16—H16 | 108.9 |
O5—P3—S6 | 107.6 (2) | C17—C16—H16 | 108.9 |
O6—P3—S6 | 114.1 (2) | C16—C17—H17A | 109.5 |
O5—P3—S5 | 112.5 (2) | C16—C17—H17B | 109.5 |
O6—P3—S5 | 108.6 (2) | H17A—C17—H17B | 109.5 |
S6—P3—S5 | 112.93 (12) | C16—C17—H17C | 109.5 |
O7—P4—O8 | 99.9 (3) | H17A—C17—H17C | 109.5 |
O7—P4—S8 | 111.4 (2) | H17B—C17—H17C | 109.5 |
O8—P4—S8 | 113.1 (2) | C16—C18—H18A | 109.5 |
O7—P4—S7 | 113.3 (2) | C16—C18—H18B | 109.5 |
O8—P4—S7 | 105.9 (2) | H18A—C18—H18B | 109.5 |
S8—P4—S7 | 112.57 (11) | C16—C18—H18C | 109.5 |
C1—O1—P1 | 119.4 (4) | H18A—C18—H18C | 109.5 |
C4—O2—P1 | 125.0 (5) | H18B—C18—H18C | 109.5 |
C7—O3—P2 | 121.5 (4) | C20—C19—O7 | 110.2 (6) |
C10—O4—P2 | 121.0 (4) | C20—C19—C21 | 113.8 (8) |
C13—O5—P3 | 121.4 (5) | O7—C19—C21 | 105.4 (6) |
C16—O6—P3 | 121.3 (4) | C20—C19—H19 | 109.1 |
C19—O7—P4 | 124.4 (4) | O7—C19—H19 | 109.1 |
C22—O8—P4 | 121.2 (4) | C21—C19—H19 | 109.1 |
C25—N1—C29 | 110.2 (6) | C19—C20—H20A | 109.5 |
C25—N1—C27 | 108.7 (6) | C19—C20—H20B | 109.5 |
C29—N1—C27 | 109.2 (5) | H20A—C20—H20B | 109.5 |
C25—N1—Cd1 | 111.3 (4) | C19—C20—H20C | 109.5 |
C29—N1—Cd1 | 107.3 (4) | H20A—C20—H20C | 109.5 |
C27—N1—Cd1 | 110.1 (4) | H20B—C20—H20C | 109.5 |
C30—N2—C28 | 108.6 (5) | C19—C21—H21A | 109.5 |
C30—N2—C26 | 109.6 (5) | C19—C21—H21B | 109.5 |
C28—N2—C26 | 107.4 (5) | H21A—C21—H21B | 109.5 |
C30—N2—Cd2 | 106.4 (4) | C19—C21—H21C | 109.5 |
C28—N2—Cd2 | 112.2 (4) | H21A—C21—H21C | 109.5 |
C26—N2—Cd2 | 112.6 (4) | H21B—C21—H21C | 109.5 |
O1—C1—C3 | 108.5 (6) | O8—C22—C24 | 107.4 (6) |
O1—C1—C2 | 107.1 (6) | O8—C22—C23 | 106.2 (6) |
C3—C1—C2 | 113.5 (7) | C24—C22—C23 | 112.7 (7) |
O1—C1—H1 | 109.2 | O8—C22—H22 | 110.1 |
C3—C1—H1 | 109.2 | C24—C22—H22 | 110.1 |
C2—C1—H1 | 109.2 | C23—C22—H22 | 110.1 |
C1—C2—H2A | 109.5 | C22—C23—H23A | 109.5 |
C1—C2—H2B | 109.5 | C22—C23—H23B | 109.5 |
H2A—C2—H2B | 109.5 | H23A—C23—H23B | 109.5 |
C1—C2—H2C | 109.5 | C22—C23—H23C | 109.5 |
H2A—C2—H2C | 109.5 | H23A—C23—H23C | 109.5 |
H2B—C2—H2C | 109.5 | H23B—C23—H23C | 109.5 |
C1—C3—H3A | 109.5 | C22—C24—H24A | 109.5 |
C1—C3—H3B | 109.5 | C22—C24—H24B | 109.5 |
H3A—C3—H3B | 109.5 | H24A—C24—H24B | 109.5 |
C1—C3—H3C | 109.5 | C22—C24—H24C | 109.5 |
H3A—C3—H3C | 109.5 | H24A—C24—H24C | 109.5 |
H3B—C3—H3C | 109.5 | H24B—C24—H24C | 109.5 |
O2—C4—C5 | 111.6 (6) | N1—C25—C26 | 110.4 (6) |
O2—C4—C6 | 104.8 (6) | N1—C25—H25A | 109.6 |
C5—C4—C6 | 112.7 (7) | C26—C25—H25A | 109.6 |
O2—C4—H4 | 109.2 | N1—C25—H25B | 109.6 |
C5—C4—H4 | 109.2 | C26—C25—H25B | 109.6 |
C6—C4—H4 | 109.2 | H25A—C25—H25B | 108.1 |
C4—C5—H5A | 109.5 | N2—C26—C25 | 110.1 (6) |
C4—C5—H5B | 109.5 | N2—C26—H26A | 109.6 |
H5A—C5—H5B | 109.5 | C25—C26—H26A | 109.6 |
C4—C5—H5C | 109.5 | N2—C26—H26B | 109.6 |
H5A—C5—H5C | 109.5 | C25—C26—H26B | 109.6 |
H5B—C5—H5C | 109.5 | H26A—C26—H26B | 108.1 |
C4—C6—H6A | 109.5 | N1—C27—C28 | 110.7 (6) |
C4—C6—H6B | 109.5 | N1—C27—H27A | 109.5 |
H6A—C6—H6B | 109.5 | C28—C27—H27A | 109.5 |
C4—C6—H6C | 109.5 | N1—C27—H27B | 109.5 |
H6A—C6—H6C | 109.5 | C28—C27—H27B | 109.5 |
H6B—C6—H6C | 109.5 | H27A—C27—H27B | 108.1 |
O3—C7—C8 | 108.2 (6) | N2—C28—C27 | 109.0 (5) |
O3—C7—C9 | 107.1 (6) | N2—C28—H28A | 109.9 |
C8—C7—C9 | 114.2 (7) | C27—C28—H28A | 109.9 |
O3—C7—H7 | 109.1 | N2—C28—H28B | 109.9 |
C8—C7—H7 | 109.1 | C27—C28—H28B | 109.9 |
C9—C7—H7 | 109.1 | H28A—C28—H28B | 108.3 |
C7—C8—H8A | 109.5 | N1—C29—C30 | 109.5 (5) |
C7—C8—H8B | 109.5 | N1—C29—H29A | 109.8 |
H8A—C8—H8B | 109.5 | C30—C29—H29A | 109.8 |
C7—C8—H8C | 109.5 | N1—C29—H29B | 109.8 |
H8A—C8—H8C | 109.5 | C30—C29—H29B | 109.8 |
H8B—C8—H8C | 109.5 | H29A—C29—H29B | 108.2 |
C7—C9—H9A | 109.5 | N2—C30—C29 | 110.1 (5) |
C7—C9—H9B | 109.5 | N2—C30—H30A | 109.6 |
H9A—C9—H9B | 109.5 | C29—C30—H30A | 109.6 |
C7—C9—H9C | 109.5 | N2—C30—H30B | 109.6 |
H9A—C9—H9C | 109.5 | C29—C30—H30B | 109.6 |
H9B—C9—H9C | 109.5 | H30A—C30—H30B | 108.2 |