Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536807004679/ci2273sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536807004679/ci2273Isup2.hkl |
CCDC reference: 641537
Data collection: SMART (Bruker, 1997); cell refinement: SAINT (Bruker, 1997); data reduction: SAINT; 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.
[Cu2Mo(C4N2S2)3(C2H3N)(C25H22P2)2]·2C4H10O·2C2H3N | F(000) = 3368 |
Mr = 1642.64 | Dx = 1.361 Mg m−3 |
Monoclinic, P21/n | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -P 2yn | Cell parameters from 5910 reflections |
a = 17.3530 (3) Å | θ = 1.3–25.2° |
b = 21.8357 (4) Å | µ = 0.96 mm−1 |
c = 21.2915 (3) Å | T = 293 K |
β = 96.502 (1)° | Prism, blue |
V = 8015.8 (2) Å3 | 0.60 × 0.50 × 0.40 mm |
Z = 4 |
Bruker SMART CCD area-detector diffractometer | 14200 independent reflections |
Radiation source: fine-focus sealed tube | 9612 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.053 |
φ and ω scans | θmax = 25.2°, θmin = 1.5° |
Absorption correction: multi-scan (SADABS; Sheldrick, 1996) | h = −20→12 |
Tmin = 0.789, Tmax = 1.000 | k = −19→25 |
29241 measured reflections | l = −24→25 |
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)] = 0.076 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.179 | H-atom parameters constrained |
S = 1.27 | w = 1/[σ2(Fo2) + (0.0254P)2 + 39.5534P] where P = (Fo2 + 2Fc2)/3 |
14200 reflections | (Δ/σ)max = 0.001 |
920 parameters | Δρmax = 0.76 e Å−3 |
154 restraints | Δρmin = −0.58 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 | Occ. (<1) | |
Mo1 | 0.87309 (4) | 0.30511 (3) | 0.24265 (3) | 0.03977 (17) | |
Cu1 | 0.45065 (5) | 0.29464 (4) | 0.18677 (4) | 0.0443 (2) | |
Cu2 | 0.48078 (5) | 0.14253 (4) | 0.16864 (4) | 0.0395 (2) | |
S1 | 0.75446 (11) | 0.26151 (10) | 0.19467 (9) | 0.0471 (5) | |
S2 | 0.81335 (12) | 0.28468 (10) | 0.33710 (9) | 0.0514 (5) | |
S3 | 0.92021 (13) | 0.26121 (12) | 0.15159 (10) | 0.0622 (6) | |
S4 | 0.97572 (12) | 0.24567 (10) | 0.29545 (10) | 0.0510 (5) | |
S5 | 0.83865 (14) | 0.38746 (10) | 0.17105 (11) | 0.0613 (6) | |
S6 | 0.93335 (12) | 0.38699 (9) | 0.30497 (10) | 0.0491 (5) | |
P1 | 0.35186 (11) | 0.26737 (9) | 0.24235 (10) | 0.0422 (5) | |
P2 | 0.37319 (11) | 0.12838 (9) | 0.21786 (9) | 0.0385 (4) | |
P3 | 0.45978 (11) | 0.16045 (8) | 0.06318 (9) | 0.0377 (4) | |
P4 | 0.44368 (11) | 0.29942 (9) | 0.07961 (9) | 0.0386 (4) | |
N1 | 0.5670 (4) | 0.1930 (3) | 0.2135 (3) | 0.0483 (16) | |
N2 | 0.6421 (5) | 0.2200 (5) | 0.4044 (4) | 0.097 (3) | |
N3 | 1.0477 (6) | 0.1475 (5) | 0.0899 (5) | 0.107 (3) | |
N4 | 1.1350 (5) | 0.1378 (4) | 0.2831 (4) | 0.088 (3) | |
N5 | 0.8445 (6) | 0.5550 (5) | 0.1455 (6) | 0.131 (5) | |
N6 | 0.9633 (4) | 0.5570 (3) | 0.3149 (3) | 0.0521 (17) | |
N7 | 0.5385 (4) | 0.3438 (3) | 0.2288 (3) | 0.0543 (18) | |
N8 | 0.2125 (6) | 0.2396 (6) | 0.0760 (5) | 0.115 (4) | |
C1 | 0.6246 (5) | 0.2139 (3) | 0.2339 (4) | 0.0440 (18) | |
C2 | 0.6981 (4) | 0.2414 (3) | 0.2537 (3) | 0.0418 (18) | |
C3 | 0.7240 (4) | 0.2507 (3) | 0.3156 (4) | 0.0430 (18) | |
C4 | 0.6786 (5) | 0.2336 (4) | 0.3652 (4) | 0.059 (2) | |
C5 | 1.0241 (6) | 0.1749 (5) | 0.1289 (5) | 0.080 (3) | |
C6 | 0.9939 (5) | 0.2101 (4) | 0.1766 (4) | 0.060 (2) | |
C7 | 1.0197 (5) | 0.2040 (4) | 0.2393 (4) | 0.054 (2) | |
C8 | 1.0833 (5) | 0.1659 (4) | 0.2622 (5) | 0.062 (2) | |
C9 | 0.9415 (4) | 0.5109 (4) | 0.2928 (4) | 0.0476 (19) | |
C10 | 0.9138 (4) | 0.4551 (3) | 0.2644 (4) | 0.0434 (18) | |
C11 | 0.8726 (5) | 0.4546 (4) | 0.2063 (4) | 0.055 (2) | |
C12 | 0.8567 (6) | 0.5103 (5) | 0.1717 (5) | 0.082 (3) | |
C13 | 0.3068 (4) | 0.1939 (3) | 0.2189 (4) | 0.0434 (18) | |
H13A | 0.2790 | 0.1984 | 0.1770 | 0.052* | |
H13B | 0.2688 | 0.1845 | 0.2476 | 0.052* | |
C14 | 0.2683 (5) | 0.3194 (3) | 0.2254 (4) | 0.0483 (19) | |
C15 | 0.1963 (5) | 0.3082 (4) | 0.2448 (5) | 0.065 (2) | |
H15A | 0.1897 | 0.2745 | 0.2704 | 0.078* | |
C16 | 0.1339 (6) | 0.3459 (5) | 0.2270 (5) | 0.079 (3) | |
H16A | 0.0855 | 0.3373 | 0.2397 | 0.095* | |
C17 | 0.1440 (7) | 0.3960 (5) | 0.1902 (5) | 0.084 (3) | |
H17A | 0.1024 | 0.4219 | 0.1782 | 0.100* | |
C18 | 0.2146 (8) | 0.4081 (5) | 0.1713 (5) | 0.096 (4) | |
H18A | 0.2210 | 0.4423 | 0.1464 | 0.115* | |
C19 | 0.2776 (6) | 0.3699 (4) | 0.1888 (5) | 0.075 (3) | |
H19A | 0.3257 | 0.3786 | 0.1757 | 0.090* | |
C20 | 0.3701 (5) | 0.2665 (4) | 0.3288 (4) | 0.0475 (19) | |
C21 | 0.3256 (5) | 0.2339 (4) | 0.3674 (4) | 0.064 (2) | |
H21A | 0.2849 | 0.2098 | 0.3492 | 0.077* | |
C22 | 0.3406 (6) | 0.2367 (5) | 0.4327 (4) | 0.074 (3) | |
H22A | 0.3098 | 0.2147 | 0.4577 | 0.089* | |
C23 | 0.3993 (7) | 0.2710 (6) | 0.4599 (5) | 0.096 (4) | |
H23A | 0.4101 | 0.2720 | 0.5037 | 0.115* | |
C24 | 0.4430 (8) | 0.3046 (8) | 0.4229 (6) | 0.138 (6) | |
H24A | 0.4824 | 0.3296 | 0.4418 | 0.165* | |
C25 | 0.4292 (6) | 0.3015 (6) | 0.3567 (5) | 0.100 (4) | |
H25A | 0.4605 | 0.3235 | 0.3320 | 0.120* | |
C26 | 0.3881 (5) | 0.1032 (3) | 0.3002 (4) | 0.0481 (19) | |
C27 | 0.3279 (5) | 0.0789 (4) | 0.3304 (4) | 0.059 (2) | |
H27A | 0.2793 | 0.0734 | 0.3078 | 0.071* | |
C28 | 0.3395 (7) | 0.0631 (4) | 0.3930 (5) | 0.077 (3) | |
H28A | 0.2988 | 0.0475 | 0.4132 | 0.092* | |
C29 | 0.4126 (8) | 0.0704 (5) | 0.4261 (5) | 0.092 (4) | |
H29A | 0.4209 | 0.0595 | 0.4686 | 0.110* | |
C30 | 0.4727 (7) | 0.0937 (6) | 0.3965 (5) | 0.098 (4) | |
H30A | 0.5214 | 0.0989 | 0.4189 | 0.117* | |
C31 | 0.4605 (5) | 0.1092 (5) | 0.3341 (4) | 0.070 (3) | |
H31A | 0.5016 | 0.1241 | 0.3140 | 0.084* | |
C32 | 0.3110 (4) | 0.0694 (3) | 0.1776 (4) | 0.0442 (18) | |
C33 | 0.3310 (5) | 0.0085 (4) | 0.1877 (5) | 0.063 (2) | |
H33A | 0.3733 | −0.0015 | 0.2167 | 0.076* | |
C34 | 0.2888 (7) | −0.0378 (4) | 0.1551 (5) | 0.076 (3) | |
H34A | 0.3023 | −0.0786 | 0.1630 | 0.092* | |
C35 | 0.2281 (7) | −0.0239 (5) | 0.1121 (6) | 0.088 (3) | |
H35A | 0.2001 | −0.0550 | 0.0901 | 0.105* | |
C36 | 0.2078 (6) | 0.0358 (5) | 0.1007 (6) | 0.094 (4) | |
H36A | 0.1663 | 0.0453 | 0.0708 | 0.113* | |
C37 | 0.2488 (5) | 0.0823 (4) | 0.1337 (5) | 0.072 (3) | |
H37A | 0.2340 | 0.1228 | 0.1260 | 0.087* | |
C38 | 0.4054 (4) | 0.2304 (3) | 0.0392 (3) | 0.0429 (18) | |
H38A | 0.4057 | 0.2360 | −0.0059 | 0.051* | |
H38B | 0.3520 | 0.2250 | 0.0473 | 0.051* | |
C39 | 0.3770 (4) | 0.3603 (4) | 0.0489 (4) | 0.0456 (18) | |
C40 | 0.3107 (5) | 0.3511 (4) | 0.0076 (4) | 0.058 (2) | |
H40A | 0.2965 | 0.3116 | −0.0053 | 0.070* | |
C41 | 0.2651 (6) | 0.4003 (5) | −0.0147 (5) | 0.075 (3) | |
H41A | 0.2207 | 0.3937 | −0.0427 | 0.090* | |
C42 | 0.2853 (7) | 0.4580 (5) | 0.0043 (5) | 0.081 (3) | |
H42A | 0.2545 | 0.4908 | −0.0111 | 0.097* | |
C43 | 0.3501 (7) | 0.4687 (4) | 0.0457 (6) | 0.086 (3) | |
H43A | 0.3632 | 0.5084 | 0.0587 | 0.103* | |
C44 | 0.3962 (6) | 0.4196 (4) | 0.0681 (5) | 0.068 (3) | |
H44A | 0.4403 | 0.4265 | 0.0963 | 0.081* | |
C45 | 0.5290 (4) | 0.3197 (3) | 0.0403 (3) | 0.0390 (17) | |
C46 | 0.5227 (5) | 0.3302 (5) | −0.0238 (4) | 0.069 (3) | |
H46A | 0.4748 | 0.3256 | −0.0477 | 0.083* | |
C47 | 0.5865 (6) | 0.3473 (5) | −0.0533 (5) | 0.079 (3) | |
H47A | 0.5816 | 0.3534 | −0.0968 | 0.095* | |
C48 | 0.6567 (6) | 0.3551 (5) | −0.0182 (5) | 0.076 (3) | |
H48A | 0.6997 | 0.3674 | −0.0375 | 0.091* | |
C49 | 0.6633 (5) | 0.3451 (5) | 0.0444 (5) | 0.079 (3) | |
H49A | 0.7111 | 0.3503 | 0.0682 | 0.095* | |
C50 | 0.6001 (5) | 0.3270 (4) | 0.0739 (4) | 0.062 (2) | |
H50A | 0.6062 | 0.3198 | 0.1172 | 0.075* | |
C51 | 0.4027 (4) | 0.1008 (3) | 0.0197 (3) | 0.0425 (18) | |
C52 | 0.4208 (6) | 0.0410 (4) | 0.0351 (5) | 0.071 (3) | |
H52A | 0.4602 | 0.0327 | 0.0673 | 0.085* | |
C53 | 0.3816 (6) | −0.0070 (4) | 0.0034 (6) | 0.087 (3) | |
H53A | 0.3939 | −0.0472 | 0.0151 | 0.104* | |
C54 | 0.3257 (7) | 0.0044 (5) | −0.0442 (5) | 0.089 (4) | |
H54A | 0.3002 | −0.0279 | −0.0663 | 0.107* | |
C55 | 0.3068 (8) | 0.0625 (5) | −0.0598 (6) | 0.125 (6) | |
H55A | 0.2681 | 0.0701 | −0.0929 | 0.150* | |
C56 | 0.3437 (7) | 0.1111 (5) | −0.0277 (5) | 0.101 (4) | |
H56A | 0.3286 | 0.1510 | −0.0382 | 0.121* | |
C57 | 0.5456 (4) | 0.1658 (3) | 0.0208 (3) | 0.0397 (17) | |
C58 | 0.5400 (5) | 0.1676 (5) | −0.0446 (4) | 0.064 (2) | |
H58A | 0.4914 | 0.1668 | −0.0680 | 0.077* | |
C59 | 0.6057 (6) | 0.1704 (5) | −0.0754 (5) | 0.075 (3) | |
H59A | 0.6012 | 0.1713 | −0.1194 | 0.090* | |
C60 | 0.6774 (6) | 0.1720 (5) | −0.0415 (6) | 0.077 (3) | |
H60A | 0.7216 | 0.1743 | −0.0625 | 0.092* | |
C61 | 0.6845 (5) | 0.1702 (5) | 0.0228 (5) | 0.071 (3) | |
H61A | 0.7336 | 0.1714 | 0.0455 | 0.085* | |
C62 | 0.6188 (5) | 0.1665 (4) | 0.0551 (4) | 0.057 (2) | |
H62A | 0.6240 | 0.1645 | 0.0990 | 0.068* | |
C63 | 0.5893 (5) | 0.3731 (4) | 0.2472 (5) | 0.061 (2) | |
C64 | 0.6571 (6) | 0.4104 (4) | 0.2701 (6) | 0.087 (3) | |
H64A | 0.7029 | 0.3925 | 0.2564 | 0.131* | |
H64B | 0.6623 | 0.4119 | 0.3154 | 0.131* | |
H64C | 0.6505 | 0.4511 | 0.2534 | 0.131* | |
C65 | 0.1585 (7) | 0.2687 (6) | 0.0627 (5) | 0.086 (3) | |
C66 | 0.0910 (7) | 0.3062 (6) | 0.0447 (5) | 0.107 (4) | |
H66A | 0.0630 | 0.2900 | 0.0069 | 0.160* | |
H66B | 0.1071 | 0.3473 | 0.0371 | 0.160* | |
H66C | 0.0582 | 0.3061 | 0.0780 | 0.160* | |
O2 | 0.503 (2) | 0.491 (2) | 0.363 (2) | 0.279 (11) | 0.338 (19) |
C71 | 0.575 (3) | 0.517 (3) | 0.391 (3) | 0.287 (13) | 0.338 (19) |
H71A | 0.5727 | 0.5610 | 0.3886 | 0.345* | 0.338 (19) |
H71B | 0.6170 | 0.5024 | 0.3688 | 0.345* | 0.338 (19) |
C72 | 0.586 (3) | 0.496 (4) | 0.459 (3) | 0.294 (16) | 0.338 (19) |
H72A | 0.6381 | 0.5043 | 0.4761 | 0.441* | 0.338 (19) |
H72B | 0.5756 | 0.4531 | 0.4607 | 0.441* | 0.338 (19) |
H72C | 0.5506 | 0.5181 | 0.4821 | 0.441* | 0.338 (19) |
C73 | 0.487 (3) | 0.508 (3) | 0.299 (2) | 0.270 (12) | 0.338 (19) |
H73A | 0.5270 | 0.4921 | 0.2747 | 0.324* | 0.338 (19) |
H73B | 0.4852 | 0.5519 | 0.2945 | 0.324* | 0.338 (19) |
C74 | 0.410 (3) | 0.480 (3) | 0.275 (2) | 0.253 (14) | 0.338 (19) |
H74A | 0.3869 | 0.5033 | 0.2394 | 0.380* | 0.338 (19) |
H74B | 0.3765 | 0.4815 | 0.3081 | 0.380* | 0.338 (19) |
H74C | 0.4171 | 0.4386 | 0.2627 | 0.380* | 0.338 (19) |
O2' | 0.5217 (16) | 0.4585 (13) | 0.3459 (11) | 0.270 (11) | 0.662 (19) |
C71' | 0.537 (2) | 0.465 (2) | 0.4127 (11) | 0.286 (12) | 0.662 (19) |
H71C | 0.4905 | 0.4562 | 0.4326 | 0.343* | 0.662 (19) |
H71D | 0.5536 | 0.5064 | 0.4236 | 0.343* | 0.662 (19) |
C72' | 0.600 (2) | 0.4200 (17) | 0.4340 (13) | 0.294 (16) | 0.662 (19) |
H72D | 0.5984 | 0.3866 | 0.4045 | 0.441* | 0.662 (19) |
H72E | 0.5924 | 0.4046 | 0.4751 | 0.441* | 0.662 (19) |
H72F | 0.6495 | 0.4400 | 0.4360 | 0.441* | 0.662 (19) |
C73' | 0.460 (2) | 0.497 (2) | 0.3201 (13) | 0.272 (11) | 0.662 (19) |
H73C | 0.4747 | 0.5392 | 0.3261 | 0.327* | 0.662 (19) |
H73D | 0.4146 | 0.4890 | 0.3416 | 0.327* | 0.662 (19) |
C74' | 0.442 (2) | 0.4832 (18) | 0.2515 (13) | 0.271 (13) | 0.662 (19) |
H74D | 0.4683 | 0.5124 | 0.2276 | 0.406* | 0.662 (19) |
H74E | 0.3873 | 0.4859 | 0.2398 | 0.406* | 0.662 (19) |
H74F | 0.4598 | 0.4427 | 0.2429 | 0.406* | 0.662 (19) |
O1 | 0.6460 (6) | 0.5522 (4) | 0.2145 (5) | 0.122 (3) | |
C67 | 0.5760 (11) | 0.5176 (9) | 0.1213 (9) | 0.188 (8) | |
H67A | 0.5540 | 0.5298 | 0.0798 | 0.282* | |
H67B | 0.5360 | 0.5016 | 0.1442 | 0.282* | |
H67C | 0.6146 | 0.4866 | 0.1178 | 0.282* | |
C68 | 0.6114 (10) | 0.5696 (8) | 0.1543 (8) | 0.140 (6) | |
H68A | 0.6504 | 0.5869 | 0.1302 | 0.168* | |
H68B | 0.5724 | 0.6007 | 0.1585 | 0.168* | |
C69 | 0.6802 (9) | 0.6006 (7) | 0.2502 (7) | 0.132 (5) | |
H69A | 0.6407 | 0.6305 | 0.2571 | 0.158* | |
H69B | 0.7178 | 0.6205 | 0.2266 | 0.158* | |
C70 | 0.7178 (10) | 0.5809 (8) | 0.3095 (8) | 0.160 (6) | |
H70A | 0.7093 | 0.5378 | 0.3145 | 0.240* | |
H70B | 0.6970 | 0.6029 | 0.3429 | 0.240* | |
H70C | 0.7724 | 0.5887 | 0.3113 | 0.240* |
U11 | U22 | U33 | U12 | U13 | U23 | |
Mo1 | 0.0373 (4) | 0.0387 (4) | 0.0422 (4) | −0.0061 (3) | −0.0003 (3) | −0.0009 (3) |
Cu1 | 0.0455 (5) | 0.0439 (6) | 0.0438 (5) | −0.0038 (4) | 0.0061 (4) | 0.0010 (4) |
Cu2 | 0.0370 (5) | 0.0383 (5) | 0.0426 (5) | −0.0029 (4) | 0.0017 (4) | 0.0002 (4) |
S1 | 0.0443 (11) | 0.0547 (12) | 0.0409 (11) | −0.0159 (9) | −0.0008 (8) | −0.0017 (9) |
S2 | 0.0458 (11) | 0.0670 (14) | 0.0401 (11) | −0.0166 (10) | −0.0006 (9) | −0.0059 (10) |
S3 | 0.0556 (13) | 0.0834 (17) | 0.0475 (12) | 0.0098 (12) | 0.0057 (10) | −0.0033 (12) |
S4 | 0.0493 (12) | 0.0494 (12) | 0.0521 (12) | 0.0061 (9) | −0.0029 (9) | −0.0042 (10) |
S5 | 0.0730 (15) | 0.0514 (13) | 0.0533 (13) | −0.0177 (11) | −0.0204 (11) | 0.0077 (10) |
S6 | 0.0573 (13) | 0.0383 (11) | 0.0481 (12) | −0.0052 (9) | −0.0092 (9) | 0.0015 (9) |
P1 | 0.0458 (12) | 0.0345 (11) | 0.0466 (11) | −0.0016 (9) | 0.0069 (9) | 0.0010 (9) |
P2 | 0.0363 (10) | 0.0323 (10) | 0.0470 (11) | −0.0015 (8) | 0.0049 (8) | 0.0038 (9) |
P3 | 0.0427 (11) | 0.0308 (10) | 0.0385 (10) | −0.0025 (8) | 0.0002 (8) | −0.0013 (8) |
P4 | 0.0415 (11) | 0.0331 (10) | 0.0404 (11) | 0.0001 (8) | 0.0019 (8) | 0.0034 (8) |
N1 | 0.043 (4) | 0.053 (4) | 0.048 (4) | −0.008 (3) | 0.000 (3) | −0.002 (3) |
N2 | 0.086 (6) | 0.140 (9) | 0.067 (6) | −0.017 (6) | 0.021 (5) | 0.008 (6) |
N3 | 0.107 (8) | 0.108 (8) | 0.112 (8) | 0.027 (6) | 0.043 (6) | −0.007 (7) |
N4 | 0.070 (6) | 0.094 (7) | 0.102 (7) | 0.027 (5) | 0.013 (5) | 0.005 (6) |
N5 | 0.129 (9) | 0.088 (8) | 0.157 (10) | −0.032 (7) | −0.068 (8) | 0.066 (7) |
N6 | 0.044 (4) | 0.046 (4) | 0.065 (5) | −0.008 (3) | 0.002 (3) | 0.008 (4) |
N7 | 0.058 (5) | 0.051 (4) | 0.055 (4) | −0.004 (4) | 0.011 (3) | −0.009 (3) |
N8 | 0.085 (7) | 0.136 (10) | 0.122 (9) | −0.007 (7) | −0.004 (7) | 0.045 (8) |
C1 | 0.050 (5) | 0.036 (4) | 0.046 (4) | 0.003 (4) | 0.002 (4) | −0.001 (3) |
C2 | 0.042 (4) | 0.033 (4) | 0.048 (5) | −0.008 (3) | −0.005 (3) | −0.006 (3) |
C3 | 0.040 (4) | 0.040 (4) | 0.050 (5) | −0.003 (3) | 0.009 (3) | −0.001 (4) |
C4 | 0.048 (5) | 0.075 (6) | 0.053 (5) | −0.015 (5) | 0.000 (4) | −0.012 (5) |
C5 | 0.080 (7) | 0.082 (8) | 0.082 (8) | 0.014 (6) | 0.027 (6) | 0.001 (6) |
C6 | 0.060 (6) | 0.057 (6) | 0.066 (6) | −0.004 (4) | 0.015 (5) | −0.010 (5) |
C7 | 0.045 (5) | 0.049 (5) | 0.068 (6) | −0.008 (4) | 0.010 (4) | −0.001 (4) |
C8 | 0.048 (5) | 0.059 (6) | 0.083 (7) | 0.008 (5) | 0.015 (5) | −0.001 (5) |
C9 | 0.045 (5) | 0.041 (5) | 0.054 (5) | 0.000 (4) | −0.005 (4) | 0.008 (4) |
C10 | 0.044 (4) | 0.031 (4) | 0.053 (5) | −0.006 (3) | −0.003 (4) | 0.010 (3) |
C11 | 0.049 (5) | 0.050 (5) | 0.066 (6) | −0.013 (4) | 0.003 (4) | 0.019 (4) |
C12 | 0.071 (7) | 0.063 (7) | 0.102 (8) | −0.024 (5) | −0.035 (6) | 0.035 (6) |
C13 | 0.037 (4) | 0.043 (4) | 0.052 (5) | 0.004 (3) | 0.008 (3) | 0.000 (4) |
C14 | 0.052 (5) | 0.038 (4) | 0.054 (5) | 0.004 (4) | 0.005 (4) | −0.006 (4) |
C15 | 0.050 (5) | 0.052 (5) | 0.094 (7) | 0.009 (4) | 0.011 (5) | 0.012 (5) |
C16 | 0.056 (6) | 0.073 (7) | 0.109 (9) | 0.007 (5) | 0.006 (6) | −0.009 (7) |
C17 | 0.092 (8) | 0.077 (8) | 0.082 (8) | 0.041 (6) | 0.006 (6) | −0.002 (6) |
C18 | 0.135 (11) | 0.061 (7) | 0.101 (9) | 0.045 (7) | 0.053 (8) | 0.029 (6) |
C19 | 0.088 (7) | 0.048 (6) | 0.096 (8) | 0.014 (5) | 0.049 (6) | 0.012 (5) |
C20 | 0.051 (5) | 0.047 (5) | 0.045 (5) | 0.000 (4) | 0.007 (4) | −0.003 (4) |
C21 | 0.072 (6) | 0.065 (6) | 0.058 (6) | −0.014 (5) | 0.016 (5) | 0.000 (5) |
C22 | 0.086 (7) | 0.084 (8) | 0.055 (6) | 0.007 (6) | 0.022 (5) | 0.018 (5) |
C23 | 0.096 (9) | 0.135 (11) | 0.055 (6) | 0.001 (8) | 0.003 (6) | 0.007 (7) |
C24 | 0.134 (12) | 0.208 (17) | 0.066 (8) | −0.086 (12) | −0.011 (8) | −0.014 (10) |
C25 | 0.097 (8) | 0.147 (11) | 0.055 (6) | −0.069 (8) | 0.006 (6) | 0.001 (7) |
C26 | 0.051 (5) | 0.037 (4) | 0.058 (5) | 0.004 (4) | 0.012 (4) | 0.003 (4) |
C27 | 0.075 (6) | 0.045 (5) | 0.059 (6) | −0.007 (4) | 0.014 (5) | 0.001 (4) |
C28 | 0.106 (9) | 0.062 (6) | 0.066 (7) | −0.013 (6) | 0.026 (6) | 0.009 (5) |
C29 | 0.134 (11) | 0.094 (9) | 0.049 (6) | 0.006 (8) | 0.014 (7) | 0.019 (6) |
C30 | 0.100 (9) | 0.139 (11) | 0.049 (6) | −0.003 (8) | −0.019 (6) | 0.011 (7) |
C31 | 0.058 (6) | 0.098 (8) | 0.052 (6) | −0.002 (5) | −0.002 (4) | 0.010 (5) |
C32 | 0.043 (4) | 0.039 (4) | 0.051 (5) | −0.006 (3) | 0.008 (4) | −0.007 (4) |
C33 | 0.059 (6) | 0.047 (5) | 0.081 (7) | 0.000 (4) | −0.002 (5) | −0.003 (5) |
C34 | 0.105 (8) | 0.040 (5) | 0.082 (7) | −0.011 (5) | 0.004 (6) | −0.011 (5) |
C35 | 0.094 (8) | 0.071 (8) | 0.096 (9) | −0.031 (6) | 0.002 (7) | −0.022 (7) |
C36 | 0.088 (8) | 0.069 (7) | 0.113 (9) | −0.017 (6) | −0.038 (7) | −0.015 (7) |
C37 | 0.068 (6) | 0.057 (6) | 0.085 (7) | −0.007 (5) | −0.020 (5) | −0.004 (5) |
C38 | 0.039 (4) | 0.044 (4) | 0.045 (4) | −0.006 (3) | −0.001 (3) | 0.005 (4) |
C39 | 0.044 (4) | 0.041 (4) | 0.052 (5) | 0.006 (4) | 0.007 (4) | 0.005 (4) |
C40 | 0.060 (5) | 0.046 (5) | 0.066 (6) | 0.017 (4) | −0.003 (4) | 0.011 (4) |
C41 | 0.073 (7) | 0.073 (7) | 0.078 (7) | 0.014 (6) | −0.003 (5) | 0.012 (6) |
C42 | 0.088 (8) | 0.071 (7) | 0.086 (8) | 0.038 (6) | 0.013 (6) | 0.020 (6) |
C43 | 0.104 (9) | 0.037 (5) | 0.115 (9) | 0.017 (5) | 0.009 (7) | 0.000 (6) |
C44 | 0.074 (6) | 0.041 (5) | 0.085 (7) | 0.005 (5) | −0.003 (5) | 0.003 (5) |
C45 | 0.039 (4) | 0.036 (4) | 0.042 (4) | −0.001 (3) | 0.004 (3) | 0.001 (3) |
C46 | 0.063 (6) | 0.096 (8) | 0.048 (5) | −0.012 (5) | 0.002 (4) | 0.011 (5) |
C47 | 0.092 (8) | 0.094 (8) | 0.055 (6) | −0.019 (6) | 0.023 (6) | 0.015 (6) |
C48 | 0.068 (7) | 0.068 (7) | 0.098 (8) | −0.007 (5) | 0.037 (6) | 0.014 (6) |
C49 | 0.047 (6) | 0.104 (9) | 0.086 (8) | −0.009 (5) | 0.009 (5) | 0.008 (7) |
C50 | 0.059 (6) | 0.077 (7) | 0.051 (5) | −0.008 (5) | 0.006 (4) | 0.008 (5) |
C51 | 0.049 (5) | 0.037 (4) | 0.042 (4) | −0.008 (3) | 0.007 (3) | −0.004 (3) |
C52 | 0.075 (6) | 0.041 (5) | 0.092 (7) | 0.002 (5) | −0.016 (5) | −0.014 (5) |
C53 | 0.094 (8) | 0.044 (6) | 0.118 (10) | −0.003 (5) | −0.007 (7) | −0.028 (6) |
C54 | 0.119 (9) | 0.068 (7) | 0.075 (7) | −0.038 (7) | −0.017 (7) | −0.011 (6) |
C55 | 0.171 (13) | 0.074 (8) | 0.105 (10) | −0.047 (8) | −0.087 (9) | 0.014 (7) |
C56 | 0.135 (10) | 0.061 (7) | 0.090 (8) | −0.035 (7) | −0.056 (7) | 0.021 (6) |
C57 | 0.048 (5) | 0.021 (4) | 0.050 (5) | 0.000 (3) | 0.007 (4) | −0.003 (3) |
C58 | 0.059 (6) | 0.087 (7) | 0.045 (5) | 0.014 (5) | 0.005 (4) | 0.004 (5) |
C59 | 0.092 (8) | 0.078 (7) | 0.061 (6) | 0.014 (6) | 0.036 (6) | 0.016 (5) |
C60 | 0.069 (7) | 0.068 (7) | 0.099 (9) | −0.006 (5) | 0.034 (6) | −0.007 (6) |
C61 | 0.045 (5) | 0.081 (7) | 0.086 (7) | −0.012 (5) | 0.008 (5) | −0.018 (6) |
C62 | 0.045 (5) | 0.063 (6) | 0.061 (5) | −0.004 (4) | 0.004 (4) | −0.013 (5) |
C63 | 0.059 (6) | 0.050 (5) | 0.075 (6) | 0.000 (5) | 0.005 (5) | −0.006 (5) |
C64 | 0.068 (7) | 0.057 (6) | 0.132 (10) | −0.013 (5) | −0.012 (6) | −0.020 (6) |
C65 | 0.072 (8) | 0.111 (10) | 0.073 (7) | −0.013 (7) | 0.005 (6) | 0.018 (7) |
C66 | 0.094 (9) | 0.148 (12) | 0.081 (8) | 0.018 (9) | 0.020 (7) | 0.005 (8) |
O2 | 0.29 (3) | 0.27 (2) | 0.30 (3) | −0.071 (17) | 0.14 (2) | −0.15 (2) |
C71 | 0.30 (3) | 0.28 (2) | 0.31 (3) | −0.074 (19) | 0.13 (2) | −0.14 (2) |
C72 | 0.30 (3) | 0.29 (3) | 0.30 (3) | −0.06 (3) | 0.12 (3) | −0.13 (3) |
C73 | 0.28 (3) | 0.26 (2) | 0.29 (3) | −0.060 (17) | 0.15 (2) | −0.16 (2) |
C74 | 0.26 (3) | 0.25 (3) | 0.28 (3) | −0.04 (2) | 0.16 (2) | −0.17 (2) |
O2' | 0.28 (3) | 0.26 (2) | 0.29 (2) | −0.068 (16) | 0.151 (19) | −0.163 (19) |
C71' | 0.30 (3) | 0.28 (2) | 0.31 (3) | −0.081 (17) | 0.13 (2) | −0.14 (2) |
C72' | 0.28 (3) | 0.33 (3) | 0.29 (3) | −0.16 (3) | 0.13 (3) | −0.10 (3) |
C73' | 0.28 (3) | 0.26 (2) | 0.30 (3) | −0.062 (17) | 0.15 (2) | −0.16 (2) |
C74' | 0.28 (3) | 0.25 (2) | 0.31 (3) | −0.03 (2) | 0.13 (2) | −0.15 (2) |
O1 | 0.139 (6) | 0.097 (6) | 0.124 (6) | −0.026 (5) | −0.013 (5) | 0.004 (5) |
C67 | 0.196 (11) | 0.187 (11) | 0.174 (11) | −0.033 (9) | 0.000 (8) | −0.002 (9) |
C68 | 0.148 (9) | 0.136 (9) | 0.134 (9) | −0.014 (8) | 0.002 (7) | 0.012 (8) |
C69 | 0.144 (9) | 0.104 (8) | 0.140 (9) | −0.009 (7) | −0.016 (7) | −0.002 (7) |
C70 | 0.179 (10) | 0.138 (9) | 0.151 (9) | −0.016 (8) | −0.034 (8) | 0.001 (8) |
Mo1—S4 | 2.380 (2) | C38—H38B | 0.97 |
Mo1—S3 | 2.389 (2) | C39—C40 | 1.383 (11) |
Mo1—S5 | 2.389 (2) | C39—C44 | 1.386 (11) |
Mo1—S1 | 2.3899 (19) | C40—C41 | 1.384 (12) |
Mo1—S6 | 2.395 (2) | C40—H40A | 0.93 |
Mo1—S2 | 2.406 (2) | C41—C42 | 1.358 (14) |
Cu1—N7 | 1.991 (7) | C41—H41A | 0.93 |
Cu1—P1 | 2.270 (2) | C42—C43 | 1.368 (14) |
Cu1—P4 | 2.273 (2) | C42—H42A | 0.93 |
Cu2—N1 | 2.010 (6) | C43—C44 | 1.390 (12) |
Cu2—N6i | 2.115 (7) | C43—H43A | 0.93 |
Cu2—P2 | 2.263 (2) | C44—H44A | 0.93 |
Cu2—P3 | 2.268 (2) | C45—C50 | 1.365 (10) |
S1—C2 | 1.735 (8) | C45—C46 | 1.376 (11) |
S2—C3 | 1.733 (7) | C46—C47 | 1.385 (12) |
S3—C6 | 1.735 (9) | C46—H46A | 0.93 |
S4—C7 | 1.745 (9) | C47—C48 | 1.367 (13) |
S5—C11 | 1.720 (9) | C47—H47A | 0.93 |
S6—C10 | 1.734 (7) | C48—C49 | 1.342 (13) |
P1—C13 | 1.829 (8) | C48—H48A | 0.93 |
P1—C20 | 1.833 (8) | C49—C50 | 1.381 (12) |
P1—C14 | 1.846 (8) | C49—H49A | 0.93 |
P2—C26 | 1.828 (8) | C50—H50A | 0.93 |
P2—C32 | 1.831 (7) | C51—C56 | 1.372 (12) |
P2—C13 | 1.839 (7) | C51—C52 | 1.373 (11) |
P3—C51 | 1.824 (7) | C52—C53 | 1.384 (12) |
P3—C57 | 1.830 (8) | C52—H52A | 0.93 |
P3—C38 | 1.837 (7) | C53—C54 | 1.345 (14) |
P4—C38 | 1.822 (7) | C53—H53A | 0.93 |
P4—C39 | 1.833 (8) | C54—C55 | 1.343 (15) |
P4—C45 | 1.835 (7) | C54—H54A | 0.93 |
N1—C1 | 1.139 (9) | C55—C56 | 1.382 (13) |
N2—C4 | 1.143 (11) | C55—H55A | 0.93 |
N3—C5 | 1.138 (12) | C56—H56A | 0.93 |
N4—C8 | 1.135 (11) | C57—C58 | 1.385 (11) |
N5—C12 | 1.131 (12) | C57—C62 | 1.392 (10) |
N6—C9 | 1.157 (9) | C58—C59 | 1.380 (12) |
N6—Cu2ii | 2.115 (7) | C58—H58A | 0.93 |
N7—C63 | 1.123 (10) | C59—C60 | 1.367 (13) |
N8—C65 | 1.142 (14) | C59—H59A | 0.93 |
C1—C2 | 1.430 (10) | C60—C61 | 1.363 (13) |
C2—C3 | 1.357 (10) | C60—H60A | 0.93 |
C3—C4 | 1.437 (11) | C61—C62 | 1.399 (12) |
C5—C6 | 1.419 (13) | C61—H61A | 0.93 |
C6—C7 | 1.366 (12) | C62—H62A | 0.93 |
C7—C8 | 1.423 (12) | C63—C64 | 1.468 (12) |
C9—C10 | 1.420 (11) | C64—H64A | 0.96 |
C10—C11 | 1.356 (11) | C64—H64B | 0.96 |
C11—C12 | 1.434 (12) | C64—H64C | 0.96 |
C13—H13A | 0.97 | C65—C66 | 1.443 (16) |
C13—H13B | 0.97 | C66—H66A | 0.96 |
C14—C19 | 1.371 (12) | C66—H66B | 0.96 |
C14—C15 | 1.381 (11) | C66—H66C | 0.96 |
C15—C16 | 1.379 (12) | O2—C73 | 1.422 (10) |
C15—H15A | 0.93 | O2—C71 | 1.424 (10) |
C16—C17 | 1.368 (14) | C71—C72 | 1.498 (10) |
C16—H16A | 0.93 | C71—H71A | 0.97 |
C17—C18 | 1.359 (15) | C71—H71B | 0.97 |
C17—H17A | 0.93 | C72—H72A | 0.96 |
C18—C19 | 1.391 (13) | C72—H72B | 0.96 |
C18—H18A | 0.93 | C72—H72C | 0.96 |
C19—H19A | 0.93 | C73—C74 | 1.499 (10) |
C20—C25 | 1.361 (12) | C73—H73A | 0.97 |
C20—C21 | 1.386 (11) | C73—H73B | 0.97 |
C21—C22 | 1.386 (12) | C74—H74A | 0.96 |
C21—H21A | 0.93 | C74—H74B | 0.96 |
C22—C23 | 1.341 (15) | C74—H74C | 0.96 |
C22—H22A | 0.93 | O2'—C73' | 1.414 (10) |
C23—C24 | 1.367 (16) | O2'—C71' | 1.425 (10) |
C23—H23A | 0.93 | C71'—C72' | 1.503 (10) |
C24—C25 | 1.403 (15) | C71'—H71C | 0.97 |
C24—H24A | 0.93 | C71'—H71D | 0.97 |
C25—H25A | 0.93 | C72'—H72D | 0.96 |
C26—C31 | 1.382 (11) | C72'—H72E | 0.96 |
C26—C27 | 1.391 (11) | C72'—H72F | 0.96 |
C27—C28 | 1.372 (12) | C73'—C74' | 1.487 (10) |
C27—H27A | 0.93 | C73'—H73C | 0.97 |
C28—C29 | 1.388 (15) | C73'—H73D | 0.97 |
C28—H28A | 0.93 | C74'—H74D | 0.96 |
C29—C30 | 1.377 (15) | C74'—H74E | 0.96 |
C29—H29A | 0.93 | C74'—H74F | 0.96 |
C30—C31 | 1.365 (13) | O1—C69 | 1.394 (15) |
C30—H30A | 0.93 | O1—C68 | 1.407 (15) |
C31—H31A | 0.93 | C67—C68 | 1.44 (2) |
C32—C37 | 1.375 (11) | C67—H67A | 0.96 |
C32—C33 | 1.385 (11) | C67—H67B | 0.96 |
C33—C34 | 1.388 (12) | C67—H67C | 0.96 |
C33—H33A | 0.93 | C68—H68A | 0.97 |
C34—C35 | 1.351 (14) | C68—H68B | 0.97 |
C34—H34A | 0.93 | C69—C70 | 1.422 (17) |
C35—C36 | 1.364 (15) | C69—H69A | 0.97 |
C35—H35A | 0.93 | C69—H69B | 0.97 |
C36—C37 | 1.384 (12) | C70—H70A | 0.96 |
C36—H36A | 0.93 | C70—H70B | 0.96 |
C37—H37A | 0.93 | C70—H70C | 0.96 |
C38—H38A | 0.97 | ||
S4—Mo1—S3 | 81.83 (8) | P3—C38—H38B | 108.7 |
S4—Mo1—S5 | 146.25 (9) | H38A—C38—H38B | 107.6 |
S3—Mo1—S5 | 82.42 (9) | C40—C39—C44 | 118.5 (8) |
S4—Mo1—S1 | 123.15 (8) | C40—C39—P4 | 124.6 (6) |
S3—Mo1—S1 | 81.41 (8) | C44—C39—P4 | 116.9 (6) |
S5—Mo1—S1 | 83.45 (7) | C39—C40—C41 | 120.6 (9) |
S4—Mo1—S6 | 83.63 (7) | C39—C40—H40A | 119.7 |
S3—Mo1—S6 | 125.54 (8) | C41—C40—H40A | 119.7 |
S5—Mo1—S6 | 81.59 (7) | C42—C41—C40 | 119.9 (10) |
S1—Mo1—S6 | 146.62 (8) | C42—C41—H41A | 120.0 |
S4—Mo1—S2 | 82.78 (8) | C40—C41—H41A | 120.0 |
S3—Mo1—S2 | 145.43 (9) | C41—C42—C43 | 121.0 (9) |
S5—Mo1—S2 | 124.92 (9) | C41—C42—H42A | 119.5 |
S1—Mo1—S2 | 81.46 (7) | C43—C42—H42A | 119.5 |
S6—Mo1—S2 | 82.98 (7) | C42—C43—C44 | 119.2 (10) |
N7—Cu1—P1 | 119.5 (2) | C42—C43—H43A | 120.4 |
N7—Cu1—P4 | 112.1 (2) | C44—C43—H43A | 120.4 |
P1—Cu1—P4 | 125.29 (8) | C39—C44—C43 | 120.7 (9) |
N1—Cu2—N6i | 95.9 (3) | C39—C44—H44A | 119.7 |
N1—Cu2—P2 | 117.63 (19) | C43—C44—H44A | 119.7 |
N6i—Cu2—P2 | 100.9 (2) | C50—C45—C46 | 117.7 (7) |
N1—Cu2—P3 | 113.77 (19) | C50—C45—P4 | 121.2 (6) |
N6i—Cu2—P3 | 109.6 (2) | C46—C45—P4 | 121.0 (6) |
P2—Cu2—P3 | 115.69 (8) | C45—C46—C47 | 121.2 (9) |
C2—S1—Mo1 | 108.7 (2) | C45—C46—H46A | 119.4 |
C3—S2—Mo1 | 108.4 (3) | C47—C46—H46A | 119.4 |
C6—S3—Mo1 | 108.5 (3) | C48—C47—C46 | 119.7 (9) |
C7—S4—Mo1 | 108.8 (3) | C48—C47—H47A | 120.2 |
C11—S5—Mo1 | 108.3 (3) | C46—C47—H47A | 120.2 |
C10—S6—Mo1 | 108.4 (3) | C49—C48—C47 | 119.5 (9) |
C13—P1—C20 | 106.6 (4) | C49—C48—H48A | 120.3 |
C13—P1—C14 | 100.6 (3) | C47—C48—H48A | 120.3 |
C20—P1—C14 | 104.2 (4) | C48—C49—C50 | 121.1 (9) |
C13—P1—Cu1 | 114.4 (2) | C48—C49—H49A | 119.5 |
C20—P1—Cu1 | 118.1 (3) | C50—C49—H49A | 119.5 |
C14—P1—Cu1 | 111.1 (3) | C45—C50—C49 | 120.8 (9) |
C26—P2—C32 | 104.4 (4) | C45—C50—H50A | 119.6 |
C26—P2—C13 | 104.1 (4) | C49—C50—H50A | 119.6 |
C32—P2—C13 | 102.5 (3) | C56—C51—C52 | 117.6 (8) |
C26—P2—Cu2 | 116.8 (3) | C56—C51—P3 | 124.9 (7) |
C32—P2—Cu2 | 110.7 (3) | C52—C51—P3 | 117.4 (6) |
C13—P2—Cu2 | 116.8 (2) | C51—C52—C53 | 121.2 (9) |
C51—P3—C57 | 102.8 (3) | C51—C52—H52A | 119.4 |
C51—P3—C38 | 102.8 (3) | C53—C52—H52A | 119.4 |
C57—P3—C38 | 103.3 (3) | C54—C53—C52 | 120.0 (10) |
C51—P3—Cu2 | 113.3 (3) | C54—C53—H53A | 120.0 |
C57—P3—Cu2 | 116.8 (3) | C52—C53—H53A | 120.0 |
C38—P3—Cu2 | 116.0 (3) | C55—C54—C53 | 119.8 (10) |
C38—P4—C39 | 104.5 (3) | C55—C54—H54A | 120.1 |
C38—P4—C45 | 104.7 (3) | C53—C54—H54A | 120.1 |
C39—P4—C45 | 99.8 (3) | C54—C55—C56 | 121.1 (10) |
C38—P4—Cu1 | 114.3 (2) | C54—C55—H55A | 119.4 |
C39—P4—Cu1 | 110.5 (3) | C56—C55—H55A | 119.4 |
C45—P4—Cu1 | 121.0 (2) | C51—C56—C55 | 120.3 (10) |
C1—N1—Cu2 | 167.0 (7) | C51—C56—H56A | 119.9 |
C9—N6—Cu2ii | 163.4 (7) | C55—C56—H56A | 119.9 |
C63—N7—Cu1 | 173.8 (8) | C58—C57—C62 | 118.8 (7) |
N1—C1—C2 | 174.8 (8) | C58—C57—P3 | 122.0 (6) |
C3—C2—C1 | 122.4 (7) | C62—C57—P3 | 119.2 (6) |
C3—C2—S1 | 120.9 (6) | C59—C58—C57 | 120.8 (9) |
C1—C2—S1 | 116.7 (5) | C59—C58—H58A | 119.6 |
C2—C3—C4 | 121.7 (7) | C57—C58—H58A | 119.6 |
C2—C3—S2 | 120.6 (6) | C60—C59—C58 | 120.1 (9) |
C4—C3—S2 | 117.8 (6) | C60—C59—H59A | 119.9 |
N2—C4—C3 | 179.6 (10) | C58—C59—H59A | 119.9 |
N3—C5—C6 | 178.8 (13) | C61—C60—C59 | 120.2 (9) |
C7—C6—C5 | 122.7 (9) | C61—C60—H60A | 119.9 |
C7—C6—S3 | 120.8 (7) | C59—C60—H60A | 119.9 |
C5—C6—S3 | 116.5 (8) | C60—C61—C62 | 120.6 (9) |
C6—C7—C8 | 123.2 (8) | C60—C61—H61A | 119.7 |
C6—C7—S4 | 119.9 (7) | C62—C61—H61A | 119.7 |
C8—C7—S4 | 116.9 (7) | C57—C62—C61 | 119.4 (8) |
N4—C8—C7 | 176.2 (11) | C57—C62—H62A | 120.3 |
N6—C9—C10 | 178.6 (9) | C61—C62—H62A | 120.3 |
C11—C10—C9 | 120.9 (7) | N7—C63—C64 | 178.3 (11) |
C11—C10—S6 | 120.0 (6) | C63—C64—H64A | 109.5 |
C9—C10—S6 | 119.1 (6) | C63—C64—H64B | 109.5 |
C10—C11—C12 | 120.9 (8) | H64A—C64—H64B | 109.5 |
C10—C11—S5 | 121.6 (6) | C63—C64—H64C | 109.5 |
C12—C11—S5 | 117.5 (7) | H64A—C64—H64C | 109.5 |
N5—C12—C11 | 178.5 (13) | H64B—C64—H64C | 109.5 |
P1—C13—P2 | 115.9 (4) | N8—C65—C66 | 178.6 (13) |
P1—C13—H13A | 108.3 | C65—C66—H66A | 109.5 |
P2—C13—H13A | 108.3 | C65—C66—H66B | 109.5 |
P1—C13—H13B | 108.3 | H66A—C66—H66B | 109.5 |
P2—C13—H13B | 108.3 | C65—C66—H66C | 109.5 |
H13A—C13—H13B | 107.4 | H66A—C66—H66C | 109.5 |
C19—C14—C15 | 118.8 (8) | H66B—C66—H66C | 109.5 |
C19—C14—P1 | 117.8 (7) | C73—O2—C71 | 111.4 (11) |
C15—C14—P1 | 123.3 (6) | O2—C71—C72 | 106.8 (10) |
C16—C15—C14 | 121.4 (9) | O2—C71—H71A | 110.4 |
C16—C15—H15A | 119.3 | C72—C71—H71A | 110.4 |
C14—C15—H15A | 119.3 | O2—C71—H71B | 110.4 |
C17—C16—C15 | 119.2 (10) | C72—C71—H71B | 110.4 |
C17—C16—H16A | 120.4 | H71A—C71—H71B | 108.6 |
C15—C16—H16A | 120.4 | C71—C72—H72A | 109.5 |
C18—C17—C16 | 120.2 (10) | C71—C72—H72B | 109.5 |
C18—C17—H17A | 119.9 | H72A—C72—H72B | 109.5 |
C16—C17—H17A | 119.9 | C71—C72—H72C | 109.5 |
C17—C18—C19 | 120.8 (10) | H72A—C72—H72C | 109.5 |
C17—C18—H18A | 119.6 | H72B—C72—H72C | 109.5 |
C19—C18—H18A | 119.6 | O2—C73—C74 | 107.1 (10) |
C14—C19—C18 | 119.7 (9) | O2—C73—H73A | 110.3 |
C14—C19—H19A | 120.2 | C74—C73—H73A | 110.3 |
C18—C19—H19A | 120.2 | O2—C73—H73B | 110.3 |
C25—C20—C21 | 118.2 (8) | C74—C73—H73B | 110.3 |
C25—C20—P1 | 118.0 (7) | H73A—C73—H73B | 108.6 |
C21—C20—P1 | 123.8 (6) | C73—C74—H74A | 109.5 |
C20—C21—C22 | 121.1 (9) | C73—C74—H74B | 109.5 |
C20—C21—H21A | 119.4 | H74A—C74—H74B | 109.5 |
C22—C21—H21A | 119.4 | C73—C74—H74C | 109.5 |
C23—C22—C21 | 120.3 (10) | H74A—C74—H74C | 109.5 |
C23—C22—H22A | 119.8 | H74B—C74—H74C | 109.5 |
C21—C22—H22A | 119.8 | C73'—O2'—C71' | 112.0 (10) |
C22—C23—C24 | 119.6 (11) | O2'—C71'—C72' | 106.4 (10) |
C22—C23—H23A | 120.2 | O2'—C71'—H71C | 110.5 |
C24—C23—H23A | 120.2 | C72'—C71'—H71C | 110.5 |
C23—C24—C25 | 120.7 (11) | O2'—C71'—H71D | 110.5 |
C23—C24—H24A | 119.6 | C72'—C71'—H71D | 110.5 |
C25—C24—H24A | 119.6 | H71C—C71'—H71D | 108.6 |
C20—C25—C24 | 119.9 (10) | C71'—C72'—H72D | 109.5 |
C20—C25—H25A | 120.0 | C71'—C72'—H72E | 109.5 |
C24—C25—H25A | 120.0 | H72D—C72'—H72E | 109.5 |
C31—C26—C27 | 118.8 (8) | C71'—C72'—H72F | 109.5 |
C31—C26—P2 | 119.5 (6) | H72D—C72'—H72F | 109.5 |
C27—C26—P2 | 121.7 (7) | H72E—C72'—H72F | 109.5 |
C28—C27—C26 | 120.7 (9) | O2'—C73'—C74' | 109.3 (10) |
C28—C27—H27A | 119.7 | O2'—C73'—H73C | 109.8 |
C26—C27—H27A | 119.7 | C74'—C73'—H73C | 109.8 |
C27—C28—C29 | 119.3 (10) | O2'—C73'—H73D | 109.8 |
C27—C28—H28A | 120.4 | C74'—C73'—H73D | 109.8 |
C29—C28—H28A | 120.4 | H73C—C73'—H73D | 108.3 |
C30—C29—C28 | 120.4 (10) | C73'—C74'—H74D | 109.5 |
C30—C29—H29A | 119.8 | C73'—C74'—H74E | 109.5 |
C28—C29—H29A | 119.8 | H74D—C74'—H74E | 109.5 |
C31—C30—C29 | 119.8 (11) | C73'—C74'—H74F | 109.5 |
C31—C30—H30A | 120.1 | H74D—C74'—H74F | 109.5 |
C29—C30—H30A | 120.1 | H74E—C74'—H74F | 109.5 |
C30—C31—C26 | 121.0 (10) | C69—O1—C68 | 113.8 (11) |
C30—C31—H31A | 119.5 | C68—C67—H67A | 109.5 |
C26—C31—H31A | 119.5 | C68—C67—H67B | 109.5 |
C37—C32—C33 | 117.8 (8) | H67A—C67—H67B | 109.5 |
C37—C32—P2 | 123.4 (6) | C68—C67—H67C | 109.5 |
C33—C32—P2 | 118.6 (6) | H67A—C67—H67C | 109.5 |
C32—C33—C34 | 120.9 (9) | H67B—C67—H67C | 109.5 |
C32—C33—H33A | 119.6 | O1—C68—C67 | 110.3 (14) |
C34—C33—H33A | 119.6 | O1—C68—H68A | 109.6 |
C35—C34—C33 | 120.1 (10) | C67—C68—H68A | 109.6 |
C35—C34—H34A | 119.9 | O1—C68—H68B | 109.6 |
C33—C34—H34A | 119.9 | C67—C68—H68B | 109.6 |
C34—C35—C36 | 120.1 (10) | H68A—C68—H68B | 108.1 |
C34—C35—H35A | 120.0 | O1—C69—C70 | 112.3 (13) |
C36—C35—H35A | 120.0 | O1—C69—H69A | 109.2 |
C35—C36—C37 | 120.2 (10) | C70—C69—H69A | 109.2 |
C35—C36—H36A | 119.9 | O1—C69—H69B | 109.2 |
C37—C36—H36A | 119.9 | C70—C69—H69B | 109.2 |
C32—C37—C36 | 120.9 (9) | H69A—C69—H69B | 107.9 |
C32—C37—H37A | 119.6 | C69—C70—H70A | 109.5 |
C36—C37—H37A | 119.6 | C69—C70—H70B | 109.5 |
P4—C38—P3 | 114.1 (4) | H70A—C70—H70B | 109.5 |
P4—C38—H38A | 108.7 | C69—C70—H70C | 109.5 |
P3—C38—H38A | 108.7 | H70A—C70—H70C | 109.5 |
P4—C38—H38B | 108.7 | H70B—C70—H70C | 109.5 |
Symmetry codes: (i) −x+3/2, y−1/2, −z+1/2; (ii) −x+3/2, y+1/2, −z+1/2. |