Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536807000979/bt2238sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536807000979/bt2238Isup2.hkl |
CCDC reference: 636851
Data collection: SMART (Bruker, 1997); cell refinement: SMART; data reduction: SAINT (Bruker, 1997); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Bruker, 1999); software used to prepare material for publication: SHELXTL.
[Cu2(C2H3N)(C25H22P2)2][W(C4N2S2)3]·2C4H10O·C2H3N | F(000) = 3496 |
Mr = 1730.55 | Dx = 1.434 Mg m−3 |
Monoclinic, P21/n | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -P 2yn | Cell parameters from 253 reflections |
a = 17.3530 (3) Å | θ = 1.3–25.0° |
b = 21.8357 (4) Å | µ = 2.24 mm−1 |
c = 21.2915 (3) Å | T = 293 K |
β = 96.502 (1)° | Prism, purple |
V = 8015.8 (2) Å3 | 0.41 × 0.37 × 0.30 mm |
Z = 4 |
Bruker SMART CCD diffractometer | 14033 independent reflections |
Radiation source: fine-focus sealed tube | 9834 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.041 |
φ and ω scans | θmax = 25.0°, θmin = 1.3° |
Absorption correction: multi-scan (SADABS; Sheldrick, 1996) | h = −20→16 |
Tmin = 0.723, Tmax = 1.000 | k = −21→25 |
25728 measured reflections | l = −25→19 |
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.054 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.124 | H-atom parameters constrained |
S = 1.20 | w = 1/[σ2(Fo2) + (0.0261P)2 + 28.6662P] where P = (Fo2 + 2Fc2)/3 |
14033 reflections | (Δ/σ)max = 0.002 |
875 parameters | Δρmax = 0.75 e Å−3 |
7 restraints | Δρmin = −0.66 e Å−3 |
Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes. |
Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. |
x | y | z | Uiso*/Ueq | ||
W1 | 0.872697 (17) | 0.305269 (14) | 0.242844 (14) | 0.03821 (9) | |
Cu1 | 0.45060 (5) | 0.29485 (4) | 0.18676 (4) | 0.0430 (2) | |
Cu2 | 0.48059 (5) | 0.14255 (4) | 0.16861 (4) | 0.0374 (2) | |
S1 | 0.75430 (11) | 0.26177 (9) | 0.19495 (8) | 0.0449 (5) | |
S2 | 0.81364 (11) | 0.28464 (10) | 0.33697 (8) | 0.0492 (5) | |
S3 | 0.91981 (13) | 0.26147 (11) | 0.15191 (10) | 0.0608 (6) | |
S4 | 0.97554 (12) | 0.24602 (9) | 0.29561 (9) | 0.0489 (5) | |
S5 | 0.83763 (13) | 0.38758 (10) | 0.17140 (10) | 0.0594 (6) | |
S6 | 0.93274 (12) | 0.38694 (9) | 0.30511 (9) | 0.0468 (5) | |
P1 | 0.35188 (11) | 0.26755 (9) | 0.24237 (9) | 0.0410 (5) | |
P2 | 0.37293 (11) | 0.12845 (8) | 0.21760 (9) | 0.0372 (4) | |
P3 | 0.45950 (11) | 0.16058 (8) | 0.06320 (8) | 0.0360 (4) | |
P4 | 0.44358 (11) | 0.29985 (8) | 0.07965 (8) | 0.0367 (4) | |
N1 | 0.5669 (4) | 0.1932 (3) | 0.2138 (3) | 0.0442 (14) | |
N2 | 0.6423 (5) | 0.2204 (5) | 0.4050 (4) | 0.099 (3) | |
N3 | 1.0476 (6) | 0.1478 (5) | 0.0896 (5) | 0.110 (3) | |
N4 | 1.1356 (5) | 0.1390 (4) | 0.2836 (4) | 0.085 (3) | |
N5 | 0.8439 (6) | 0.5559 (4) | 0.1455 (5) | 0.133 (5) | |
N6 | 0.9645 (4) | 0.5570 (3) | 0.3150 (3) | 0.0519 (17) | |
N7 | 0.5382 (4) | 0.3438 (3) | 0.2284 (3) | 0.0528 (17) | |
C1 | 0.4046 (4) | 0.2309 (3) | 0.0393 (3) | 0.0384 (17) | |
H1A | 0.4045 | 0.2365 | −0.0059 | 0.046* | |
H1B | 0.3513 | 0.2256 | 0.0477 | 0.046* | |
C2 | 0.3068 (4) | 0.1939 (3) | 0.2193 (3) | 0.0421 (17) | |
H2A | 0.2786 | 0.1985 | 0.1776 | 0.051* | |
H2B | 0.2693 | 0.1845 | 0.2483 | 0.051* | |
C3 | 0.6251 (4) | 0.2145 (3) | 0.2343 (3) | 0.0417 (18) | |
C4 | 0.6979 (4) | 0.2413 (3) | 0.2539 (3) | 0.0415 (17) | |
C5 | 0.7232 (4) | 0.2511 (3) | 0.3159 (3) | 0.0430 (18) | |
C6 | 0.6783 (5) | 0.2333 (4) | 0.3654 (4) | 0.057 (2) | |
C7 | 1.0254 (6) | 0.1757 (5) | 0.1287 (5) | 0.074 (3) | |
C8 | 0.9937 (5) | 0.2108 (4) | 0.1766 (4) | 0.059 (2) | |
C9 | 1.0197 (4) | 0.2053 (4) | 0.2396 (4) | 0.052 (2) | |
C10 | 1.0829 (5) | 0.1670 (4) | 0.2621 (4) | 0.062 (2) | |
C11 | 0.9416 (4) | 0.5120 (4) | 0.2934 (4) | 0.0452 (19) | |
C12 | 0.9132 (4) | 0.4550 (3) | 0.2644 (4) | 0.0458 (19) | |
C13 | 0.8724 (5) | 0.4553 (4) | 0.2063 (4) | 0.055 (2) | |
C14 | 0.8564 (6) | 0.5113 (5) | 0.1720 (5) | 0.081 (3) | |
C15 | 0.5892 (5) | 0.3728 (4) | 0.2474 (4) | 0.056 (2) | |
C16 | 0.6565 (5) | 0.4098 (4) | 0.2711 (6) | 0.090 (4) | |
H16A | 0.6684 | 0.4033 | 0.3157 | 0.136* | |
H16B | 0.6450 | 0.4524 | 0.2632 | 0.136* | |
H16C | 0.7001 | 0.3982 | 0.2498 | 0.136* | |
C101 | 0.2690 (4) | 0.3191 (3) | 0.2254 (3) | 0.0455 (19) | |
C102 | 0.1967 (5) | 0.3087 (4) | 0.2442 (4) | 0.063 (2) | |
H10A | 0.1897 | 0.2749 | 0.2695 | 0.076* | |
C103 | 0.1342 (5) | 0.3468 (4) | 0.2268 (5) | 0.076 (3) | |
H10B | 0.0861 | 0.3384 | 0.2401 | 0.092* | |
C104 | 0.1436 (7) | 0.3964 (5) | 0.1902 (5) | 0.083 (3) | |
H10D | 0.1017 | 0.4221 | 0.1782 | 0.100* | |
C105 | 0.2142 (8) | 0.4088 (5) | 0.1711 (5) | 0.099 (4) | |
H10E | 0.2207 | 0.4428 | 0.1458 | 0.118* | |
C106 | 0.2769 (6) | 0.3704 (4) | 0.1896 (5) | 0.077 (3) | |
H10C | 0.3253 | 0.3798 | 0.1774 | 0.092* | |
C111 | 0.3702 (4) | 0.2663 (3) | 0.3290 (3) | 0.0464 (19) | |
C112 | 0.3253 (5) | 0.2342 (4) | 0.3672 (4) | 0.058 (2) | |
H11D | 0.2836 | 0.2110 | 0.3491 | 0.069* | |
C113 | 0.3418 (6) | 0.2365 (5) | 0.4324 (5) | 0.079 (3) | |
H11H | 0.3124 | 0.2135 | 0.4577 | 0.094* | |
C114 | 0.4002 (7) | 0.2715 (6) | 0.4592 (5) | 0.093 (4) | |
H11G | 0.4102 | 0.2730 | 0.5030 | 0.111* | |
C115 | 0.4442 (8) | 0.3043 (7) | 0.4235 (5) | 0.138 (6) | |
H11E | 0.4839 | 0.3290 | 0.4425 | 0.166* | |
C116 | 0.4298 (6) | 0.3010 (6) | 0.3577 (4) | 0.101 (4) | |
H11F | 0.4612 | 0.3227 | 0.3330 | 0.121* | |
C201 | 0.3880 (5) | 0.1030 (3) | 0.3001 (3) | 0.0458 (19) | |
C202 | 0.3278 (5) | 0.0795 (4) | 0.3306 (4) | 0.057 (2) | |
H20A | 0.2788 | 0.0745 | 0.3086 | 0.069* | |
C203 | 0.3410 (7) | 0.0633 (4) | 0.3944 (5) | 0.079 (3) | |
H20C | 0.3007 | 0.0477 | 0.4149 | 0.095* | |
C204 | 0.4138 (8) | 0.0704 (6) | 0.4268 (5) | 0.100 (4) | |
H20E | 0.4225 | 0.0597 | 0.4693 | 0.119* | |
C205 | 0.4721 (7) | 0.0928 (6) | 0.3972 (5) | 0.103 (4) | |
H20D | 0.5212 | 0.0971 | 0.4194 | 0.124* | |
C206 | 0.4603 (5) | 0.1098 (4) | 0.3336 (4) | 0.066 (2) | |
H20B | 0.5011 | 0.1256 | 0.3138 | 0.079* | |
C211 | 0.3105 (4) | 0.0692 (3) | 0.1782 (3) | 0.0422 (18) | |
C212 | 0.3310 (6) | 0.0087 (4) | 0.1873 (4) | 0.066 (3) | |
H21B | 0.3743 | −0.0013 | 0.2152 | 0.080* | |
C213 | 0.2879 (6) | −0.0378 (4) | 0.1554 (5) | 0.080 (3) | |
H21C | 0.3008 | −0.0785 | 0.1638 | 0.096* | |
C214 | 0.2277 (6) | −0.0239 (5) | 0.1125 (5) | 0.086 (3) | |
H21E | 0.2000 | −0.0550 | 0.0904 | 0.104* | |
C215 | 0.2069 (6) | 0.0360 (5) | 0.1009 (5) | 0.094 (4) | |
H21D | 0.1653 | 0.0455 | 0.0711 | 0.113* | |
C216 | 0.2483 (5) | 0.0824 (4) | 0.1341 (5) | 0.073 (3) | |
H21A | 0.2338 | 0.1230 | 0.1264 | 0.087* | |
C301 | 0.4016 (4) | 0.1013 (3) | 0.0198 (3) | 0.0409 (17) | |
C302 | 0.4204 (6) | 0.0411 (4) | 0.0344 (5) | 0.075 (3) | |
H30C | 0.4604 | 0.0325 | 0.0661 | 0.090* | |
C303 | 0.3806 (6) | −0.0070 (4) | 0.0024 (6) | 0.091 (3) | |
H30B | 0.3930 | −0.0472 | 0.0136 | 0.109* | |
C304 | 0.3238 (7) | 0.0048 (5) | −0.0448 (5) | 0.090 (3) | |
H30A | 0.2989 | −0.0272 | −0.0677 | 0.107* | |
C305 | 0.3037 (8) | 0.0630 (5) | −0.0585 (6) | 0.127 (6) | |
H30E | 0.2634 | 0.0711 | −0.0901 | 0.153* | |
C306 | 0.3420 (7) | 0.1112 (5) | −0.0263 (5) | 0.100 (4) | |
H30D | 0.3268 | 0.1512 | −0.0365 | 0.120* | |
C311 | 0.5455 (4) | 0.1654 (3) | 0.0213 (3) | 0.0390 (17) | |
C312 | 0.5397 (5) | 0.1673 (4) | −0.0448 (4) | 0.059 (2) | |
H31B | 0.4910 | 0.1666 | −0.0682 | 0.071* | |
C313 | 0.6052 (6) | 0.1700 (4) | −0.0754 (5) | 0.073 (3) | |
H31C | 0.6007 | 0.1704 | −0.1194 | 0.088* | |
C314 | 0.6770 (6) | 0.1722 (4) | −0.0417 (5) | 0.074 (3) | |
H31D | 0.7210 | 0.1750 | −0.0627 | 0.088* | |
C315 | 0.6847 (5) | 0.1703 (4) | 0.0233 (5) | 0.071 (3) | |
H31E | 0.7335 | 0.1713 | 0.0463 | 0.085* | |
C316 | 0.6181 (5) | 0.1667 (4) | 0.0544 (4) | 0.056 (2) | |
H31A | 0.6231 | 0.1652 | 0.0983 | 0.067* | |
C401 | 0.3771 (4) | 0.3606 (3) | 0.0488 (3) | 0.0445 (18) | |
C402 | 0.3105 (5) | 0.3520 (4) | 0.0077 (4) | 0.055 (2) | |
H40A | 0.2963 | 0.3125 | −0.0052 | 0.066* | |
C403 | 0.2645 (6) | 0.4005 (5) | −0.0145 (4) | 0.071 (3) | |
H40B | 0.2200 | 0.3934 | −0.0421 | 0.085* | |
C404 | 0.2836 (6) | 0.4585 (5) | 0.0037 (5) | 0.078 (3) | |
H40D | 0.2528 | 0.4912 | −0.0117 | 0.094* | |
C405 | 0.3492 (7) | 0.4685 (4) | 0.0451 (5) | 0.084 (3) | |
H40E | 0.3622 | 0.5082 | 0.0582 | 0.101* | |
C406 | 0.3961 (5) | 0.4200 (4) | 0.0675 (4) | 0.067 (2) | |
H40C | 0.4405 | 0.4274 | 0.0953 | 0.080* | |
C411 | 0.5288 (4) | 0.3197 (3) | 0.0404 (3) | 0.0396 (17) | |
C412 | 0.5222 (5) | 0.3299 (4) | −0.0243 (4) | 0.067 (3) | |
H41E | 0.4745 | 0.3252 | −0.0486 | 0.081* | |
C413 | 0.5866 (6) | 0.3470 (5) | −0.0526 (4) | 0.077 (3) | |
H41C | 0.5817 | 0.3536 | −0.0960 | 0.092* | |
C414 | 0.6570 (5) | 0.3546 (4) | −0.0184 (5) | 0.070 (3) | |
H41B | 0.6998 | 0.3664 | −0.0381 | 0.084* | |
C415 | 0.6640 (6) | 0.3447 (5) | 0.0449 (5) | 0.084 (3) | |
H41D | 0.7119 | 0.3496 | 0.0688 | 0.101* | |
C416 | 0.6002 (5) | 0.3274 (4) | 0.0741 (4) | 0.058 (2) | |
H41A | 0.6058 | 0.3208 | 0.1175 | 0.070* | |
O01 | 0.0188 (13) | 0.0393 (8) | −0.1456 (10) | 0.341 (16) | |
C01 | 0.050 (3) | 0.0186 (16) | −0.0842 (13) | 0.53 (4) | |
H01A | 0.0820 | −0.0171 | −0.0874 | 0.631* | |
H01B | 0.0080 | 0.0081 | −0.0594 | 0.631* | |
C02 | 0.096 (2) | 0.0708 (18) | −0.0543 (13) | 0.87 (10) | |
H02A | 0.0944 | 0.1046 | −0.0833 | 1.307* | |
H02B | 0.1494 | 0.0580 | −0.0442 | 1.307* | |
H02C | 0.0757 | 0.0832 | −0.0164 | 1.307* | |
C03 | −0.016 (2) | −0.0093 (8) | −0.1823 (16) | 0.49 (4) | |
H03A | −0.0426 | −0.0366 | −0.1559 | 0.589* | |
H03B | 0.0232 | −0.0326 | −0.2009 | 0.589* | |
C04 | −0.0725 (14) | 0.0175 (10) | −0.2329 (13) | 0.298 (17) | |
H04A | −0.1244 | 0.0076 | −0.2248 | 0.447* | |
H04B | −0.0632 | 0.0009 | −0.2731 | 0.447* | |
H04C | −0.0664 | 0.0611 | −0.2335 | 0.447* | |
O02 | 0.6454 (6) | 0.5526 (4) | 0.2149 (4) | 0.125 (3) | |
C05 | 0.5754 (13) | 0.5160 (9) | 0.1216 (7) | 0.233 (12) | |
H05A | 0.5531 | 0.5276 | 0.0799 | 0.349* | |
H05B | 0.5356 | 0.5005 | 0.1450 | 0.349* | |
H05C | 0.6139 | 0.4849 | 0.1185 | 0.349* | |
C06 | 0.6109 (10) | 0.5685 (7) | 0.1532 (7) | 0.145 (6) | |
H06A | 0.6502 | 0.5848 | 0.1289 | 0.174* | |
H06B | 0.5721 | 0.6000 | 0.1563 | 0.174* | |
C07 | 0.6796 (10) | 0.6010 (6) | 0.2509 (8) | 0.151 (6) | |
H07A | 0.6402 | 0.6312 | 0.2572 | 0.181* | |
H07B | 0.7181 | 0.6205 | 0.2279 | 0.181* | |
C08 | 0.7159 (12) | 0.5808 (7) | 0.3115 (8) | 0.210 (11) | |
H08A | 0.7404 | 0.6150 | 0.3340 | 0.316* | |
H08B | 0.7542 | 0.5503 | 0.3055 | 0.316* | |
H08C | 0.6775 | 0.5636 | 0.3354 | 0.316* | |
N8 | 0.2122 (6) | 0.2395 (5) | 0.0762 (5) | 0.114 (4) | |
C31 | 0.0902 (7) | 0.3077 (6) | 0.0450 (5) | 0.107 (4) | |
H31F | 0.0650 | 0.2945 | 0.0049 | 0.161* | |
H31G | 0.1060 | 0.3497 | 0.0421 | 0.161* | |
H31H | 0.0549 | 0.3041 | 0.0764 | 0.161* | |
C32 | 0.1589 (8) | 0.2692 (6) | 0.0630 (5) | 0.095 (4) |
U11 | U22 | U33 | U12 | U13 | U23 | |
W1 | 0.03715 (16) | 0.03789 (17) | 0.03835 (16) | −0.00607 (15) | −0.00117 (12) | −0.00068 (14) |
Cu1 | 0.0446 (5) | 0.0442 (6) | 0.0405 (5) | −0.0037 (4) | 0.0057 (4) | 0.0003 (4) |
Cu2 | 0.0362 (5) | 0.0372 (5) | 0.0383 (5) | −0.0027 (4) | 0.0019 (4) | 0.0007 (4) |
S1 | 0.0435 (11) | 0.0547 (12) | 0.0352 (10) | −0.0161 (9) | −0.0011 (8) | −0.0018 (9) |
S2 | 0.0461 (11) | 0.0648 (14) | 0.0359 (10) | −0.0171 (10) | 0.0007 (8) | −0.0060 (9) |
S3 | 0.0565 (13) | 0.0838 (17) | 0.0425 (11) | 0.0072 (12) | 0.0076 (10) | −0.0052 (11) |
S4 | 0.0500 (12) | 0.0465 (12) | 0.0479 (11) | 0.0058 (10) | −0.0040 (9) | −0.0035 (9) |
S5 | 0.0712 (15) | 0.0492 (13) | 0.0512 (12) | −0.0167 (11) | −0.0216 (11) | 0.0089 (10) |
S6 | 0.0559 (12) | 0.0358 (10) | 0.0451 (11) | −0.0075 (9) | −0.0098 (9) | 0.0028 (8) |
P1 | 0.0445 (11) | 0.0354 (11) | 0.0437 (11) | −0.0028 (9) | 0.0078 (9) | 0.0004 (9) |
P2 | 0.0389 (10) | 0.0313 (10) | 0.0409 (10) | −0.0007 (8) | 0.0029 (8) | 0.0030 (8) |
P3 | 0.0403 (10) | 0.0303 (10) | 0.0365 (10) | −0.0022 (8) | 0.0005 (8) | −0.0005 (8) |
P4 | 0.0405 (10) | 0.0318 (10) | 0.0371 (9) | 0.0001 (9) | 0.0011 (8) | 0.0022 (8) |
N1 | 0.047 (4) | 0.044 (4) | 0.042 (3) | −0.003 (3) | 0.003 (3) | 0.001 (3) |
N2 | 0.087 (6) | 0.147 (9) | 0.067 (5) | −0.030 (6) | 0.030 (5) | 0.004 (6) |
N3 | 0.120 (8) | 0.114 (8) | 0.105 (7) | 0.034 (7) | 0.046 (6) | −0.022 (6) |
N4 | 0.063 (5) | 0.095 (7) | 0.097 (6) | 0.017 (5) | 0.010 (5) | 0.008 (5) |
N5 | 0.139 (9) | 0.083 (7) | 0.156 (10) | −0.039 (6) | −0.078 (8) | 0.070 (7) |
N6 | 0.054 (4) | 0.040 (4) | 0.060 (4) | −0.006 (3) | −0.001 (3) | −0.002 (3) |
N7 | 0.054 (4) | 0.048 (4) | 0.056 (4) | −0.007 (4) | 0.008 (3) | −0.011 (3) |
C1 | 0.039 (4) | 0.039 (4) | 0.037 (4) | 0.001 (3) | 0.002 (3) | 0.008 (3) |
C2 | 0.038 (4) | 0.035 (4) | 0.054 (4) | 0.002 (4) | 0.004 (3) | −0.002 (4) |
C3 | 0.042 (4) | 0.037 (4) | 0.045 (4) | 0.001 (4) | −0.001 (4) | −0.002 (3) |
C4 | 0.040 (4) | 0.033 (4) | 0.049 (4) | −0.003 (3) | −0.005 (3) | −0.004 (3) |
C5 | 0.041 (4) | 0.044 (4) | 0.044 (4) | −0.009 (4) | 0.010 (3) | −0.002 (4) |
C6 | 0.055 (5) | 0.071 (6) | 0.045 (5) | −0.010 (5) | 0.008 (4) | −0.004 (4) |
C7 | 0.074 (7) | 0.076 (7) | 0.076 (7) | 0.014 (6) | 0.026 (5) | −0.006 (5) |
C8 | 0.055 (5) | 0.069 (6) | 0.055 (5) | −0.001 (4) | 0.014 (4) | −0.007 (4) |
C9 | 0.044 (4) | 0.048 (5) | 0.064 (5) | −0.002 (4) | 0.010 (4) | −0.002 (4) |
C10 | 0.050 (5) | 0.066 (6) | 0.068 (6) | 0.010 (5) | 0.004 (5) | −0.001 (5) |
C11 | 0.038 (4) | 0.044 (5) | 0.053 (5) | −0.002 (4) | −0.001 (4) | 0.009 (4) |
C12 | 0.050 (5) | 0.029 (4) | 0.057 (5) | −0.006 (4) | 0.001 (4) | 0.011 (4) |
C13 | 0.059 (5) | 0.043 (5) | 0.058 (5) | −0.015 (4) | −0.011 (4) | 0.012 (4) |
C14 | 0.082 (7) | 0.067 (7) | 0.082 (7) | −0.023 (6) | −0.039 (6) | 0.024 (6) |
C15 | 0.060 (6) | 0.048 (5) | 0.059 (5) | 0.006 (5) | 0.006 (4) | −0.009 (4) |
C16 | 0.060 (6) | 0.059 (6) | 0.146 (10) | −0.010 (5) | −0.017 (6) | −0.026 (6) |
C101 | 0.051 (5) | 0.040 (5) | 0.047 (4) | 0.006 (4) | 0.012 (4) | 0.002 (3) |
C102 | 0.062 (6) | 0.047 (5) | 0.081 (6) | 0.002 (5) | 0.016 (5) | 0.004 (5) |
C103 | 0.047 (5) | 0.061 (6) | 0.121 (9) | 0.007 (5) | 0.008 (5) | −0.012 (6) |
C104 | 0.089 (8) | 0.073 (8) | 0.088 (7) | 0.038 (6) | 0.006 (6) | 0.008 (6) |
C105 | 0.136 (11) | 0.074 (7) | 0.093 (8) | 0.051 (8) | 0.044 (8) | 0.029 (6) |
C106 | 0.094 (7) | 0.057 (6) | 0.087 (7) | 0.027 (6) | 0.045 (6) | 0.019 (5) |
C111 | 0.052 (5) | 0.043 (5) | 0.045 (4) | −0.001 (4) | 0.007 (4) | −0.004 (4) |
C112 | 0.061 (5) | 0.062 (6) | 0.053 (5) | −0.002 (5) | 0.016 (4) | 0.000 (4) |
C113 | 0.096 (8) | 0.081 (7) | 0.063 (6) | 0.006 (6) | 0.029 (6) | 0.011 (5) |
C114 | 0.087 (8) | 0.144 (11) | 0.047 (6) | −0.009 (8) | 0.005 (6) | 0.007 (7) |
C115 | 0.140 (11) | 0.215 (16) | 0.055 (7) | −0.107 (12) | −0.007 (7) | −0.018 (8) |
C116 | 0.103 (8) | 0.140 (10) | 0.057 (6) | −0.073 (8) | 0.001 (6) | 0.011 (6) |
C201 | 0.058 (5) | 0.034 (4) | 0.045 (4) | −0.003 (4) | 0.009 (4) | 0.005 (3) |
C202 | 0.074 (6) | 0.047 (5) | 0.053 (5) | −0.009 (5) | 0.016 (4) | 0.003 (4) |
C203 | 0.128 (10) | 0.052 (6) | 0.063 (6) | 0.001 (6) | 0.039 (7) | 0.013 (5) |
C204 | 0.129 (11) | 0.114 (10) | 0.054 (7) | 0.012 (9) | 0.008 (7) | 0.023 (6) |
C205 | 0.099 (9) | 0.149 (12) | 0.057 (7) | 0.004 (9) | −0.015 (6) | 0.008 (7) |
C206 | 0.060 (6) | 0.089 (7) | 0.047 (5) | −0.002 (5) | −0.002 (4) | 0.007 (5) |
C211 | 0.042 (4) | 0.038 (4) | 0.048 (4) | −0.003 (4) | 0.011 (4) | −0.002 (3) |
C212 | 0.081 (7) | 0.039 (5) | 0.074 (6) | −0.002 (5) | −0.010 (5) | −0.009 (4) |
C213 | 0.104 (8) | 0.037 (5) | 0.098 (8) | −0.003 (5) | 0.001 (7) | −0.009 (5) |
C214 | 0.084 (8) | 0.068 (7) | 0.101 (8) | −0.020 (6) | −0.014 (6) | −0.028 (6) |
C215 | 0.077 (7) | 0.083 (8) | 0.112 (9) | −0.003 (6) | −0.037 (6) | −0.020 (7) |
C216 | 0.062 (6) | 0.059 (6) | 0.091 (7) | 0.000 (5) | −0.018 (5) | −0.009 (5) |
C301 | 0.050 (4) | 0.037 (4) | 0.036 (4) | −0.009 (4) | 0.005 (3) | 0.000 (3) |
C302 | 0.076 (7) | 0.048 (6) | 0.094 (7) | −0.002 (5) | −0.019 (6) | −0.014 (5) |
C303 | 0.107 (9) | 0.039 (6) | 0.121 (9) | −0.006 (6) | −0.010 (7) | −0.022 (6) |
C304 | 0.123 (10) | 0.074 (8) | 0.065 (7) | −0.035 (7) | −0.014 (6) | −0.010 (6) |
C305 | 0.163 (12) | 0.080 (8) | 0.114 (10) | −0.054 (9) | −0.089 (9) | 0.020 (7) |
C306 | 0.132 (10) | 0.059 (6) | 0.092 (8) | −0.035 (7) | −0.066 (7) | 0.017 (6) |
C311 | 0.045 (4) | 0.025 (4) | 0.047 (4) | −0.001 (3) | 0.004 (3) | −0.003 (3) |
C312 | 0.053 (5) | 0.071 (6) | 0.054 (5) | 0.010 (5) | 0.008 (4) | 0.007 (4) |
C313 | 0.080 (7) | 0.078 (7) | 0.064 (6) | 0.011 (6) | 0.024 (6) | 0.008 (5) |
C314 | 0.077 (7) | 0.057 (6) | 0.097 (8) | −0.012 (5) | 0.052 (6) | −0.009 (5) |
C315 | 0.044 (5) | 0.078 (7) | 0.090 (7) | −0.004 (5) | 0.009 (5) | −0.024 (6) |
C316 | 0.052 (5) | 0.061 (5) | 0.056 (5) | −0.001 (4) | 0.012 (4) | −0.009 (4) |
C401 | 0.055 (5) | 0.035 (4) | 0.044 (4) | 0.010 (4) | 0.010 (4) | 0.006 (3) |
C402 | 0.050 (5) | 0.058 (5) | 0.057 (5) | 0.009 (4) | −0.002 (4) | 0.003 (4) |
C403 | 0.069 (6) | 0.070 (7) | 0.070 (6) | 0.022 (5) | −0.005 (5) | 0.011 (5) |
C404 | 0.083 (7) | 0.081 (8) | 0.069 (6) | 0.036 (6) | 0.009 (6) | 0.014 (6) |
C405 | 0.113 (9) | 0.040 (5) | 0.100 (8) | 0.016 (6) | 0.012 (7) | −0.007 (5) |
C406 | 0.071 (6) | 0.054 (6) | 0.073 (6) | 0.007 (5) | −0.004 (5) | 0.005 (5) |
C411 | 0.043 (4) | 0.035 (4) | 0.041 (4) | 0.000 (3) | 0.005 (3) | 0.001 (3) |
C412 | 0.064 (6) | 0.085 (7) | 0.051 (5) | −0.019 (5) | −0.003 (4) | 0.013 (5) |
C413 | 0.089 (8) | 0.092 (8) | 0.055 (6) | −0.012 (6) | 0.027 (5) | 0.021 (5) |
C414 | 0.058 (6) | 0.060 (6) | 0.097 (8) | −0.002 (5) | 0.034 (6) | 0.013 (5) |
C415 | 0.055 (6) | 0.116 (9) | 0.080 (7) | −0.007 (6) | 0.006 (5) | 0.014 (7) |
C416 | 0.054 (5) | 0.073 (6) | 0.048 (5) | 0.000 (5) | 0.006 (4) | 0.006 (4) |
O01 | 0.41 (3) | 0.25 (2) | 0.42 (3) | 0.16 (2) | 0.25 (3) | 0.16 (2) |
C01 | 0.64 (9) | 0.74 (10) | 0.21 (4) | −0.19 (8) | 0.06 (5) | 0.12 (5) |
C02 | 0.43 (7) | 2.0 (3) | 0.18 (3) | 0.67 (12) | −0.07 (4) | −0.22 (7) |
C03 | 0.49 (8) | 0.17 (3) | 0.89 (12) | 0.10 (4) | 0.40 (8) | 0.22 (5) |
C04 | 0.24 (3) | 0.14 (2) | 0.53 (6) | −0.04 (2) | 0.11 (3) | 0.07 (3) |
O02 | 0.162 (9) | 0.082 (6) | 0.123 (7) | −0.030 (6) | −0.018 (6) | 0.020 (5) |
C05 | 0.35 (3) | 0.22 (2) | 0.113 (13) | −0.15 (2) | −0.044 (16) | −0.011 (13) |
C06 | 0.186 (16) | 0.142 (14) | 0.102 (11) | −0.013 (12) | −0.001 (11) | 0.033 (10) |
C07 | 0.207 (17) | 0.055 (8) | 0.181 (16) | −0.014 (10) | −0.022 (14) | −0.013 (9) |
C08 | 0.32 (3) | 0.104 (12) | 0.163 (15) | −0.054 (14) | −0.147 (17) | 0.014 (11) |
N8 | 0.087 (7) | 0.129 (10) | 0.125 (9) | 0.005 (7) | 0.001 (7) | 0.049 (7) |
C31 | 0.102 (9) | 0.146 (12) | 0.075 (7) | 0.013 (9) | 0.016 (7) | −0.002 (8) |
C32 | 0.085 (8) | 0.118 (11) | 0.083 (8) | −0.015 (8) | 0.015 (7) | 0.027 (7) |
W1—S4 | 2.3805 (19) | C211—C212 | 1.376 (10) |
W1—S3 | 2.385 (2) | C211—C216 | 1.379 (11) |
W1—S1 | 2.3852 (18) | C212—C213 | 1.391 (12) |
W1—S5 | 2.389 (2) | C212—H21B | 0.9300 |
W1—S6 | 2.3896 (19) | C213—C214 | 1.342 (13) |
W1—S2 | 2.3946 (19) | C213—H21C | 0.9300 |
Cu1—N7 | 1.984 (7) | C214—C215 | 1.371 (14) |
Cu1—P1 | 2.270 (2) | C214—H21E | 0.9300 |
Cu1—P4 | 2.2724 (19) | C215—C216 | 1.387 (12) |
Cu2—N1 | 2.017 (6) | C215—H21D | 0.9300 |
Cu2—N6i | 2.108 (7) | C216—H21A | 0.9300 |
Cu2—P2 | 2.261 (2) | C301—C306 | 1.361 (11) |
Cu2—P3 | 2.2670 (19) | C301—C302 | 1.381 (11) |
S1—C4 | 1.736 (8) | C302—C303 | 1.391 (12) |
S2—C5 | 1.744 (7) | C302—H30C | 0.9300 |
S3—C8 | 1.731 (9) | C303—C304 | 1.350 (13) |
S4—C9 | 1.735 (8) | C303—H30B | 0.9300 |
S5—C13 | 1.733 (8) | C304—C305 | 1.341 (15) |
S6—C12 | 1.734 (7) | C304—H30A | 0.9300 |
P1—C101 | 1.829 (8) | C305—C306 | 1.384 (13) |
P1—C2 | 1.830 (7) | C305—H30E | 0.9300 |
P1—C111 | 1.836 (7) | C306—H30D | 0.9300 |
P2—C211 | 1.830 (7) | C311—C316 | 1.373 (10) |
P2—C201 | 1.832 (7) | C311—C312 | 1.400 (10) |
P2—C2 | 1.836 (7) | C312—C313 | 1.376 (12) |
P3—C301 | 1.825 (7) | C312—H31B | 0.9300 |
P3—C311 | 1.825 (7) | C313—C314 | 1.366 (13) |
P3—C1 | 1.847 (7) | C313—H31C | 0.9300 |
P4—C1 | 1.825 (7) | C314—C315 | 1.375 (13) |
P4—C411 | 1.831 (7) | C314—H31D | 0.9300 |
P4—C401 | 1.831 (7) | C315—C316 | 1.397 (11) |
N1—C3 | 1.151 (8) | C315—H31E | 0.9300 |
N2—C6 | 1.140 (10) | C316—H31A | 0.9300 |
N3—C7 | 1.134 (11) | C401—C402 | 1.381 (10) |
N4—C10 | 1.150 (10) | C401—C406 | 1.386 (11) |
N5—C14 | 1.135 (11) | C402—C403 | 1.378 (11) |
N6—C11 | 1.137 (9) | C402—H40A | 0.9300 |
N6—Cu2ii | 2.108 (7) | C403—C404 | 1.354 (13) |
N7—C15 | 1.126 (10) | C403—H40B | 0.9300 |
C1—H1A | 0.9700 | C404—C405 | 1.375 (14) |
C1—H1B | 0.9700 | C404—H40D | 0.9300 |
C2—H2A | 0.9700 | C405—C406 | 1.387 (12) |
C2—H2B | 0.9700 | C405—H40E | 0.9300 |
C3—C4 | 1.412 (10) | C406—H40C | 0.9300 |
C4—C5 | 1.359 (10) | C411—C416 | 1.370 (10) |
C5—C6 | 1.433 (11) | C411—C412 | 1.387 (10) |
C7—C8 | 1.433 (12) | C412—C413 | 1.379 (12) |
C8—C9 | 1.371 (11) | C412—H41E | 0.9300 |
C9—C10 | 1.419 (12) | C413—C414 | 1.361 (13) |
C11—C12 | 1.452 (10) | C413—H41C | 0.9300 |
C12—C13 | 1.353 (10) | C414—C415 | 1.357 (13) |
C13—C14 | 1.434 (12) | C414—H41B | 0.9300 |
C15—C16 | 1.461 (12) | C415—C416 | 1.382 (12) |
C16—H16A | 0.9600 | C415—H41D | 0.9300 |
C16—H16B | 0.9600 | C416—H41A | 0.9300 |
C16—H16C | 0.9600 | O01—C03 | 1.413 (10) |
C101—C106 | 1.370 (11) | O01—C01 | 1.428 (10) |
C101—C102 | 1.378 (11) | C01—C02 | 1.499 (10) |
C102—C103 | 1.384 (12) | C01—H01A | 0.9700 |
C102—H10A | 0.9300 | C01—H01B | 0.9700 |
C103—C104 | 1.355 (13) | C02—H02A | 0.9600 |
C103—H10B | 0.9300 | C02—H02B | 0.9600 |
C104—C105 | 1.362 (15) | C02—H02C | 0.9600 |
C104—H10D | 0.9300 | C03—C04 | 1.492 (10) |
C105—C106 | 1.396 (13) | C03—H03A | 0.9700 |
C105—H10E | 0.9300 | C03—H03B | 0.9700 |
C106—H10C | 0.9300 | C04—H04A | 0.9600 |
C111—C116 | 1.368 (11) | C04—H04B | 0.9600 |
C111—C112 | 1.380 (10) | C04—H04C | 0.9600 |
C112—C113 | 1.386 (12) | O02—C07 | 1.397 (14) |
C112—H11D | 0.9300 | O02—C06 | 1.423 (14) |
C113—C114 | 1.344 (14) | C05—C06 | 1.432 (18) |
C113—H11H | 0.9300 | C05—H05A | 0.9600 |
C114—C115 | 1.344 (14) | C05—H05B | 0.9600 |
C114—H11G | 0.9300 | C05—H05C | 0.9600 |
C115—C116 | 1.397 (13) | C06—H06A | 0.9700 |
C115—H11E | 0.9300 | C06—H06B | 0.9700 |
C116—H11F | 0.9300 | C07—C08 | 1.439 (17) |
C201—C206 | 1.378 (11) | C07—H07A | 0.9700 |
C201—C202 | 1.390 (10) | C07—H07B | 0.9700 |
C202—C203 | 1.397 (12) | C08—H08A | 0.9600 |
C202—H20A | 0.9300 | C08—H08B | 0.9600 |
C203—C204 | 1.378 (15) | C08—H08C | 0.9600 |
C203—H20C | 0.9300 | N8—C32 | 1.138 (14) |
C204—C205 | 1.344 (15) | C31—C32 | 1.475 (16) |
C204—H20E | 0.9300 | C31—H31F | 0.9600 |
C205—C206 | 1.398 (13) | C31—H31G | 0.9600 |
C205—H20D | 0.9300 | C31—H31H | 0.9600 |
C206—H20B | 0.9300 | ||
S4—W1—S3 | 81.82 (7) | C201—C206—C205 | 119.9 (9) |
S4—W1—S1 | 123.28 (7) | C201—C206—H20B | 120.0 |
S3—W1—S1 | 81.43 (7) | C205—C206—H20B | 120.0 |
S4—W1—S5 | 146.39 (8) | C212—C211—C216 | 117.9 (8) |
S3—W1—S5 | 82.57 (8) | C212—C211—P2 | 118.9 (6) |
S1—W1—S5 | 83.25 (7) | C216—C211—P2 | 122.8 (6) |
S4—W1—S6 | 83.53 (7) | C211—C212—C213 | 121.0 (9) |
S3—W1—S6 | 125.56 (8) | C211—C212—H21B | 119.5 |
S1—W1—S6 | 146.59 (7) | C213—C212—H21B | 119.5 |
S5—W1—S6 | 81.69 (6) | C214—C213—C212 | 120.1 (9) |
S4—W1—S2 | 82.64 (7) | C214—C213—H21C | 119.9 |
S3—W1—S2 | 145.32 (8) | C212—C213—H21C | 119.9 |
S1—W1—S2 | 81.57 (6) | C213—C214—C215 | 120.4 (9) |
S5—W1—S2 | 124.91 (8) | C213—C214—H21E | 119.8 |
S6—W1—S2 | 82.94 (7) | C215—C214—H21E | 119.8 |
N7—Cu1—P1 | 119.6 (2) | C214—C215—C216 | 119.7 (9) |
N7—Cu1—P4 | 112.0 (2) | C214—C215—H21D | 120.2 |
P1—Cu1—P4 | 125.33 (8) | C216—C215—H21D | 120.2 |
N1—Cu2—N6i | 96.3 (2) | C211—C216—C215 | 120.9 (9) |
N1—Cu2—P2 | 117.52 (17) | C211—C216—H21A | 119.6 |
N6i—Cu2—P2 | 100.64 (19) | C215—C216—H21A | 119.6 |
N1—Cu2—P3 | 113.90 (17) | C306—C301—C302 | 117.0 (8) |
N6i—Cu2—P3 | 109.72 (19) | C306—C301—P3 | 125.6 (6) |
P2—Cu2—P3 | 115.54 (7) | C302—C301—P3 | 117.3 (6) |
C4—S1—W1 | 108.8 (2) | C301—C302—C303 | 121.1 (9) |
C5—S2—W1 | 108.8 (2) | C301—C302—H30C | 119.5 |
C8—S3—W1 | 108.7 (3) | C303—C302—H30C | 119.5 |
C9—S4—W1 | 108.7 (3) | C304—C303—C302 | 120.0 (10) |
C13—S5—W1 | 108.5 (3) | C304—C303—H30B | 120.0 |
C12—S6—W1 | 108.3 (3) | C302—C303—H30B | 120.0 |
C101—P1—C2 | 100.6 (3) | C305—C304—C303 | 119.6 (10) |
C101—P1—C111 | 104.5 (3) | C305—C304—H30A | 120.2 |
C2—P1—C111 | 106.1 (3) | C303—C304—H30A | 120.2 |
C101—P1—Cu1 | 111.0 (3) | C304—C305—C306 | 120.9 (10) |
C2—P1—Cu1 | 114.5 (2) | C304—C305—H30E | 119.6 |
C111—P1—Cu1 | 118.2 (3) | C306—C305—H30E | 119.6 |
C211—P2—C201 | 103.8 (3) | C301—C306—C305 | 121.3 (10) |
C211—P2—C2 | 102.8 (3) | C301—C306—H30D | 119.3 |
C201—P2—C2 | 103.8 (3) | C305—C306—H30D | 119.3 |
C211—P2—Cu2 | 111.2 (2) | C316—C311—C312 | 118.2 (7) |
C201—P2—Cu2 | 116.6 (3) | C316—C311—P3 | 120.3 (6) |
C2—P2—Cu2 | 117.0 (2) | C312—C311—P3 | 121.5 (6) |
C301—P3—C311 | 103.2 (3) | C313—C312—C311 | 120.6 (8) |
C301—P3—C1 | 102.3 (3) | C313—C312—H31B | 119.7 |
C311—P3—C1 | 104.0 (3) | C311—C312—H31B | 119.7 |
C301—P3—Cu2 | 113.3 (2) | C314—C313—C312 | 120.4 (9) |
C311—P3—Cu2 | 116.4 (2) | C314—C313—H31C | 119.8 |
C1—P3—Cu2 | 116.0 (2) | C312—C313—H31C | 119.8 |
C1—P4—C411 | 104.8 (3) | C313—C314—C315 | 120.4 (9) |
C1—P4—C401 | 104.1 (3) | C313—C314—H31D | 119.8 |
C411—P4—C401 | 100.0 (3) | C315—C314—H31D | 119.8 |
C1—P4—Cu1 | 114.1 (2) | C314—C315—C316 | 119.2 (9) |
C411—P4—Cu1 | 121.0 (2) | C314—C315—H31E | 120.4 |
C401—P4—Cu1 | 110.8 (2) | C316—C315—H31E | 120.4 |
C3—N1—Cu2 | 166.9 (6) | C311—C316—C315 | 121.2 (8) |
C11—N6—Cu2ii | 164.4 (7) | C311—C316—H31A | 119.4 |
C15—N7—Cu1 | 174.5 (7) | C315—C316—H31A | 119.4 |
P4—C1—P3 | 113.8 (3) | C402—C401—C406 | 117.7 (7) |
P4—C1—H1A | 108.8 | C402—C401—P4 | 125.2 (6) |
P3—C1—H1A | 108.8 | C406—C401—P4 | 117.1 (6) |
P4—C1—H1B | 108.8 | C403—C402—C401 | 121.5 (8) |
P3—C1—H1B | 108.8 | C403—C402—H40A | 119.3 |
H1A—C1—H1B | 107.7 | C401—C402—H40A | 119.3 |
P1—C2—P2 | 116.1 (4) | C404—C403—C402 | 120.5 (9) |
P1—C2—H2A | 108.3 | C404—C403—H40B | 119.7 |
P2—C2—H2A | 108.3 | C402—C403—H40B | 119.7 |
P1—C2—H2B | 108.3 | C403—C404—C405 | 119.3 (9) |
P2—C2—H2B | 108.3 | C403—C404—H40D | 120.3 |
H2A—C2—H2B | 107.4 | C405—C404—H40D | 120.3 |
N1—C3—C4 | 175.1 (8) | C404—C405—C406 | 120.7 (9) |
C5—C4—C3 | 122.2 (7) | C404—C405—H40E | 119.7 |
C5—C4—S1 | 121.0 (5) | C406—C405—H40E | 119.7 |
C3—C4—S1 | 116.8 (5) | C405—C406—C401 | 120.3 (9) |
C4—C5—C6 | 121.9 (7) | C405—C406—H40C | 119.9 |
C4—C5—S2 | 119.8 (6) | C401—C406—H40C | 119.9 |
C6—C5—S2 | 118.3 (6) | C416—C411—C412 | 117.9 (7) |
N2—C6—C5 | 178.6 (11) | C416—C411—P4 | 121.3 (6) |
N3—C7—C8 | 177.2 (12) | C412—C411—P4 | 120.8 (6) |
C9—C8—C7 | 122.6 (8) | C413—C412—C411 | 119.8 (8) |
C9—C8—S3 | 120.2 (6) | C413—C412—H41E | 120.1 |
C7—C8—S3 | 117.2 (7) | C411—C412—H41E | 120.1 |
C8—C9—C10 | 122.6 (8) | C414—C413—C412 | 121.5 (9) |
C8—C9—S4 | 120.4 (6) | C414—C413—H41C | 119.2 |
C10—C9—S4 | 117.0 (6) | C412—C413—H41C | 119.2 |
N4—C10—C9 | 175.2 (10) | C415—C414—C413 | 119.1 (9) |
N6—C11—C12 | 178.6 (9) | C415—C414—H41B | 120.5 |
C13—C12—C11 | 120.1 (7) | C413—C414—H41B | 120.5 |
C13—C12—S6 | 120.9 (6) | C414—C415—C416 | 120.2 (9) |
C11—C12—S6 | 119.0 (6) | C414—C415—H41D | 119.9 |
C12—C13—C14 | 121.4 (7) | C416—C415—H41D | 119.9 |
C12—C13—S5 | 120.5 (6) | C411—C416—C415 | 121.5 (8) |
C14—C13—S5 | 118.0 (6) | C411—C416—H41A | 119.3 |
N5—C14—C13 | 179.2 (12) | C415—C416—H41A | 119.3 |
N7—C15—C16 | 178.7 (10) | C03—O01—C01 | 111.1 (10) |
C15—C16—H16A | 109.5 | O01—C01—C02 | 106.1 (10) |
C15—C16—H16B | 109.5 | O01—C01—H01A | 110.5 |
H16A—C16—H16B | 109.5 | C02—C01—H01A | 110.5 |
C15—C16—H16C | 109.5 | O01—C01—H01B | 110.5 |
H16A—C16—H16C | 109.5 | C02—C01—H01B | 110.5 |
H16B—C16—H16C | 109.5 | H01A—C01—H01B | 108.7 |
C106—C101—C102 | 116.6 (8) | C01—C02—H02A | 109.5 |
C106—C101—P1 | 119.1 (6) | C01—C02—H02B | 109.5 |
C102—C101—P1 | 124.2 (6) | H02A—C02—H02B | 109.5 |
C101—C102—C103 | 122.3 (9) | C01—C02—H02C | 109.5 |
C101—C102—H10A | 118.8 | H02A—C02—H02C | 109.5 |
C103—C102—H10A | 118.8 | H02B—C02—H02C | 109.5 |
C104—C103—C102 | 119.6 (10) | O01—C03—C04 | 108.1 (10) |
C104—C103—H10B | 120.2 | O01—C03—H03A | 110.1 |
C102—C103—H10B | 120.2 | C04—C03—H03A | 110.1 |
C103—C104—C105 | 120.1 (10) | O01—C03—H03B | 110.1 |
C103—C104—H10D | 120.0 | C04—C03—H03B | 110.1 |
C105—C104—H10D | 120.0 | H03A—C03—H03B | 108.4 |
C104—C105—C106 | 119.6 (10) | C03—C04—H04A | 109.5 |
C104—C105—H10E | 120.2 | C03—C04—H04B | 109.5 |
C106—C105—H10E | 120.2 | H04A—C04—H04B | 109.5 |
C101—C106—C105 | 121.7 (10) | C03—C04—H04C | 109.5 |
C101—C106—H10C | 119.2 | H04A—C04—H04C | 109.5 |
C105—C106—H10C | 119.2 | H04B—C04—H04C | 109.5 |
C116—C111—C112 | 117.8 (8) | C07—O02—C06 | 115.5 (11) |
C116—C111—P1 | 118.5 (6) | C06—C05—H05A | 109.5 |
C112—C111—P1 | 123.6 (6) | C06—C05—H05B | 109.5 |
C111—C112—C113 | 120.4 (9) | H05A—C05—H05B | 109.5 |
C111—C112—H11D | 119.8 | C06—C05—H05C | 109.5 |
C113—C112—H11D | 119.8 | H05A—C05—H05C | 109.5 |
C114—C113—C112 | 120.4 (10) | H05B—C05—H05C | 109.5 |
C114—C113—H11H | 119.8 | O02—C06—C05 | 110.8 (13) |
C112—C113—H11H | 119.8 | O02—C06—H06A | 109.5 |
C115—C114—C113 | 120.8 (10) | C05—C06—H06A | 109.5 |
C115—C114—H11G | 119.6 | O02—C06—H06B | 109.5 |
C113—C114—H11G | 119.6 | C05—C06—H06B | 109.5 |
C114—C115—C116 | 119.4 (10) | H06A—C06—H06B | 108.1 |
C114—C115—H11E | 120.3 | O02—C07—C08 | 112.0 (11) |
C116—C115—H11E | 120.3 | O02—C07—H07A | 109.2 |
C111—C116—C115 | 121.1 (9) | C08—C07—H07A | 109.2 |
C111—C116—H11F | 119.4 | O02—C07—H07B | 109.2 |
C115—C116—H11F | 119.4 | C08—C07—H07B | 109.2 |
C206—C201—C202 | 119.1 (7) | H07A—C07—H07B | 107.9 |
C206—C201—P2 | 119.1 (6) | C07—C08—H08A | 109.5 |
C202—C201—P2 | 121.8 (6) | C07—C08—H08B | 109.5 |
C201—C202—C203 | 119.9 (9) | H08A—C08—H08B | 109.5 |
C201—C202—H20A | 120.0 | C07—C08—H08C | 109.5 |
C203—C202—H20A | 120.0 | H08A—C08—H08C | 109.5 |
C204—C203—C202 | 119.9 (10) | H08B—C08—H08C | 109.5 |
C204—C203—H20C | 120.0 | C32—C31—H31F | 109.5 |
C202—C203—H20C | 120.0 | C32—C31—H31G | 109.5 |
C205—C204—C203 | 120.2 (10) | H31F—C31—H31G | 109.5 |
C205—C204—H20E | 119.9 | C32—C31—H31H | 109.5 |
C203—C204—H20E | 119.9 | H31F—C31—H31H | 109.5 |
C204—C205—C206 | 121.0 (11) | H31G—C31—H31H | 109.5 |
C204—C205—H20D | 119.5 | N8—C32—C31 | 179.2 (13) |
C206—C205—H20D | 119.5 |
Symmetry codes: (i) −x+3/2, y−1/2, −z+1/2; (ii) −x+3/2, y+1/2, −z+1/2. |