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
Key indicators
- Single-crystal X-ray study
- T = 293 K
- Mean (C-C) = 0.014 Å
- Disorder in solvent or counterion
- R factor = 0.076
- wR factor = 0.179
- Data-to-parameter ratio = 15.4
checkCIF/PLATON results
No syntax errors found
Alert level B PLAT220_ALERT_2_B Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.54 Ratio PLAT241_ALERT_2_B Check High Ueq as Compared to Neighbors for C24
Alert level C PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT062_ALERT_4_C Rescale T(min) & T(max) by ..................... 0.68 PLAT220_ALERT_2_C Large Non-Solvent N Ueq(max)/Ueq(min) ... 2.73 Ratio PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.23 Ratio PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C18 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C30 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C55 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C56 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C20 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C45 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C51 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C54 PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for C65 PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 3.85 PLAT302_ALERT_4_C Anion/Solvent Disorder ......................... 28.00 Perc. PLAT331_ALERT_2_C Small Average Phenyl C-C Dist. C51 -C56 1.37 Ang. PLAT342_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 14 PLAT360_ALERT_2_C Short C(sp3)-C(sp3) Bond C69 - C70 ... 1.42 Ang. PLAT371_ALERT_2_C Long C(sp2)-C(sp1) Bond C1 - C2 ... 1.43 Ang. PLAT371_ALERT_2_C Long C(sp2)-C(sp1) Bond C3 - C4 ... 1.44 Ang. PLAT371_ALERT_2_C Long C(sp2)-C(sp1) Bond C5 - C6 ... 1.42 Ang. PLAT371_ALERT_2_C Long C(sp2)-C(sp1) Bond C7 - C8 ... 1.42 Ang. PLAT371_ALERT_2_C Long C(sp2)-C(sp1) Bond C9 - C10 ... 1.42 Ang. PLAT371_ALERT_2_C Long C(sp2)-C(sp1) Bond C11 - C12 ... 1.43 Ang. PLAT601_ALERT_2_C Structure Contains Solvent Accessible VOIDS of . 44.00 A 3 PLAT722_ALERT_1_C Angle Calc 109.00, Rep 110.30 Dev... 1.30 Deg. C74 -C73 -H73A 1.555 1.555 1.555
Alert level G FORMU01_ALERT_1_G There is a discrepancy between the atom counts in the _chemical_formula_sum and _chemical_formula_moiety. This is usually due to the moiety formula being in the wrong format. Atom count from _chemical_formula_sum: C74 H70 Cu2 Mo1 N8 O2 P4 S6 Atom count from _chemical_formula_moiety: ABSTM02_ALERT_3_G When printed, the submitted absorption T values will be replaced by the scaled T values. Since the ratio of scaled T's is identical to the ratio of reported T values, the scaling does not imply a change to the absorption corrections used in the study. Ratio of Tmax expected/reported 0.680 Tmax scaled 0.680 Tmin scaled 0.537 PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature . 293 K
0 ALERT level A = In general: serious problem 2 ALERT level B = Potentially serious problem 26 ALERT level C = Check and explain 4 ALERT level G = General alerts; check 5 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 21 ALERT type 2 Indicator that the structure model may be wrong or deficient 3 ALERT type 3 Indicator that the structure quality may be low 3 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check
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. |