Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536803019160/ob6290sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536803019160/ob6290Isup2.hkl |
CCDC reference: 208361
Key indicators
- Single-crystal X-ray study
- T = 293 K
- Mean (C-C) = 0.023 Å
- R factor = 0.052
- wR factor = 0.135
- Data-to-parameter ratio = 13.7
checkCIF/PLATON results
No syntax errors found
Alert level B PLAT029_ALERT_3_B _diffrn_measured_fraction_theta_full Low ....... 0.99 PLAT342_ALERT_3_B Low Bond Precision on C-C bonds (x 1000) Ang ... 23
Alert level C PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given ....... ? PLAT165_ALERT_3_C Nr. of Status R Flagged Non-Hydrogen Atoms ..... 6 PLAT241_ALERT_2_C Check High U(eq) as Compared to Neighbors .... C30 PLAT241_ALERT_2_C Check High U(eq) as Compared to Neighbors .... C35 PLAT241_ALERT_2_C Check High U(eq) as Compared to Neighbors .... C40 PLAT241_ALERT_2_C Check High U(eq) as Compared to Neighbors .... C42 PLAT241_ALERT_2_C Check High U(eq) as Compared to Neighbors .... C54 PLAT241_ALERT_2_C Check High U(eq) as Compared to Neighbors .... C56 PLAT242_ALERT_2_C Check Low U(eq) as Compared to Neighbors .... C27 PLAT242_ALERT_2_C Check Low U(eq) as Compared to Neighbors .... C43 PLAT242_ALERT_2_C Check Low U(eq) as Compared to Neighbors .... C46 PLAT242_ALERT_2_C Check Low U(eq) as Compared to Neighbors .... C55 PLAT242_ALERT_2_C Check Low U(eq) as Compared to Neighbors .... C58 PLAT242_ALERT_2_C Check Low U(eq) as Compared to Neighbors .... C4 PLAT301_ALERT_3_C Main Residue Disorder ......................... 3.00 Perc. PLAT334_ALERT_2_C Small Av Benzene C-C Dist. C55 - C60 = 1.34 Ang. PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond C25 - C26 = 1.36 Ang. PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond C26 - C27 = 1.34 Ang. PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond C27 - C28 = 1.39 Ang. PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond C28 - C29 = 1.32 Ang. PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond C33 - C34 = 1.32 Ang. PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond C34 - C35 = 1.36 Ang. PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond C35 - C36 = 1.34 Ang. PLAT371_ALERT_2_C Long C(sp2)-C(sp1) Bond C1 - C2 = 1.42 Ang. PLAT371_ALERT_2_C Long C(sp2)-C(sp1) Bond C3 - C4 = 1.46 Ang. PLAT371_ALERT_2_C Long C(sp2)-C(sp1) Bond C5 - C6 = 1.46 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 = 1.46 Ang. PLAT371_ALERT_2_C Long C(sp2)-C(sp1) Bond C11 - C12 = 1.44 Ang. PLAT371_ALERT_2_C Long C(sp2)-C(sp1) Bond C13 - C14 = 1.43 Ang. PLAT371_ALERT_2_C Long C(sp2)-C(sp1) Bond C15 - C16 = 1.42 Ang. PLAT371_ALERT_2_C Long C(sp2)-C(sp1) Bond C17 - C18 = 1.42 Ang. PLAT371_ALERT_2_C Long C(sp2)-C(sp1) Bond C21 - C22 = 1.48 Ang. PLAT751_ALERT_4_C Bond Calc 1.35800, Rep 1.358(6) ...... Senseless su C37 -N14 1.555 1.555 PLAT751_ALERT_4_C Bond Calc 1.35854, Rep 1.358(6) ...... Senseless su C37 -C38 1.555 1.555 PLAT751_ALERT_4_C Bond Calc 1.35762, Rep 1.358(6) ...... Senseless su C38 -C39 1.555 1.555 PLAT751_ALERT_4_C Bond Calc 1.35800, Rep 1.358(6) ...... Senseless su C39 -C40 1.555 1.555 PLAT751_ALERT_4_C Bond Calc 1.35868, Rep 1.358(6) ...... Senseless su C40 -C41 1.555 1.555 PLAT751_ALERT_4_C Bond Calc 1.35735, Rep 1.358(6) ...... Senseless su C41 -N14 1.555 1.555
0 ALERT level A = In general: serious problem 2 ALERT level B = Potentially serious problem 39 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 30 ALERT type 2 Indicator that the structure model may be wrong or deficient 4 ALERT type 3 Indicator that the structure quality may be low 7 ALERT type 4 Improvement, methodology, query or suggestion
Data collection: SMART (Siemens, 1996); cell refinement: SMART; data reduction: SAINT (Siemens, 1996); program(s) used to solve structure: SHELXTL (Sheldrick, 1997); program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL.
(C12H11FN)[Pt(C4N2S2)2] | Z = 6 |
Mr = 663.67 | F(000) = 1902 |
Triclinic, P1 | Dx = 2.006 Mg m−3 |
a = 13.631 (3) Å | Mo Kα radiation, λ = 0.71073 Å |
b = 14.297 (4) Å | Cell parameters from 25 reflections |
c = 18.557 (5) Å | θ = 3.6–16.5° |
α = 99.71 (1)° | µ = 6.79 mm−1 |
β = 99.01 (1)° | T = 293 K |
γ = 108.39 (1)° | Block, brown |
V = 3296.4 (15) Å3 | 0.20 × 0.15 × 0.10 mm |
CCD area detector diffractometer | 11415 independent reflections |
Radiation source: fine-focus sealed tube | 7990 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.049 |
ω scans | θmax = 25.0°, θmin = 1.8° |
Absorption correction: multi-scan (SADABS; Bruker, 2000) | h = −16→16 |
Tmin = 0.293, Tmax = 0.507 | k = −16→16 |
16959 measured reflections | l = −12→22 |
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)] = 0.052 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.135 | H-atom parameters constrained |
S = 1.09 | w = 1/[σ2(Fo2) + (0.06P)2 + 1.55P] where P = (Fo2 + 2Fc2)/3 |
11415 reflections | (Δ/σ)max = 0.001 |
836 parameters | Δρmax = 1.97 e Å−3 |
44 restraints | Δρmin = −1.34 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. Equation of plane (1) defined by S(1), S(2), S(3) and S(4) atoms 4.6988 (134) x - 14.2000 (44) y + 4.9605 (189) z = 3.0134 (110) Rms deviation of fitted atoms = 0.0043 atoms Deviations atoms Deviations S1 * 0.0044 C1 0.0893 S2 *-0.0043 C2 0.0866 S3 * 0.0043 C3 0.0611 S4 *-0.0044 C4 0.1251 Pt1 - 0.0059 C5 0.1674 N1 0.0169 C6 0.0746 N2 0.1802 C7 0.0409 N3 0.3118 C8 0.0955 N4 0.1392 Equation of plane (2) defined by S(5), S(6), S(7) and S(8) atoms - 4.4617 (123) x + 14.2240 (42) y - 4.8374 (170) z = 0.6920 (90) Rms deviation of fitted atoms = 0.0060 S5 * 0.0060 C9 - 0.0044 S6 *-0.0059 C10 - 0.0073 S7 * 0.0059 C11 - 0.0117 S8 *-0.0060 C12 0.0042 Pt2 0.0060 C13 - 0.1001 N5 0.0155 C14 - 0.0173 N6 0.0038 C15 0.0162 N7 - 0.1927 C16 - 0.0213 N8 - 0.0929 Equation of plane (3) defined by S(9), S(10), S(11) and S(12) atoms 12.9708 (53) x - 0.7785 (134) y - 0.9162 (173) z = 10.3808 (76) Rms deviation of fitted atoms = 0.0088 S9 * 0.0089 C17 0.0349 S10 *-0.0088 C18 - 0.0203 S11 *-0.0089 C19 - 0.0367 S12 * 0.0088 C20 - 0.0580 Pt3 - 0.0039 C21 - 0.0161 N9 0.0973 C22 - 0.0178 N10 - 0.0366 C23 - 0.0174 N11 0.0214 C24 - 0.0078 N12 0.0379 * indicates atom used to define plane |
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) | |
Pt1 | 0.50067 (4) | 0.14018 (3) | 0.53332 (3) | 0.05636 (15) | |
Pt2 | 0.46350 (3) | 0.35139 (3) | 0.46145 (2) | 0.04163 (13) | |
Pt3 | 0.86230 (3) | 0.46723 (3) | 0.48470 (2) | 0.04026 (13) | |
S1 | 0.3702 (3) | 0.0601 (2) | 0.4298 (2) | 0.0684 (8) | |
S2 | 0.6246 (3) | 0.1564 (2) | 0.4628 (2) | 0.0655 (9) | |
S3 | 0.6301 (3) | 0.2189 (2) | 0.6381 (2) | 0.0716 (10) | |
S4 | 0.3753 (3) | 0.1226 (2) | 0.6020 (2) | 0.0666 (9) | |
S5 | 0.5803 (2) | 0.3625 (2) | 0.38647 (16) | 0.0518 (7) | |
S6 | 0.3269 (2) | 0.2733 (2) | 0.36031 (17) | 0.0555 (8) | |
S7 | 0.3474 (2) | 0.3409 (2) | 0.53769 (16) | 0.0537 (7) | |
S8 | 0.6003 (2) | 0.4277 (2) | 0.56221 (16) | 0.0482 (7) | |
S9 | 0.8490 (2) | 0.3252 (2) | 0.40254 (16) | 0.0502 (7) | |
S10 | 0.8602 (2) | 0.5498 (2) | 0.39086 (16) | 0.0530 (7) | |
S11 | 0.8635 (2) | 0.3836 (2) | 0.57789 (15) | 0.0484 (7) | |
S12 | 0.8777 (2) | 0.6094 (2) | 0.56791 (15) | 0.0490 (7) | |
N1 | 0.3318 (16) | −0.0239 (14) | 0.2282 (10) | 0.136 (6) | |
N2 | 0.6426 (13) | 0.0810 (11) | 0.2670 (8) | 0.120 (6) | |
N3 | 0.6614 (16) | 0.2804 (12) | 0.8466 (9) | 0.140 (7) | |
N4 | 0.3446 (14) | 0.1695 (11) | 0.7942 (8) | 0.118 (5) | |
N5 | 0.5849 (11) | 0.2968 (14) | 0.1869 (7) | 0.122 (6) | |
N6 | 0.2803 (10) | 0.1888 (11) | 0.1529 (7) | 0.105 (5) | |
N7 | 0.3406 (11) | 0.3927 (11) | 0.7373 (7) | 0.096 (4) | |
N8 | 0.6582 (11) | 0.5088 (10) | 0.7651 (6) | 0.089 (4) | |
N9 | 0.8360 (10) | 0.2298 (10) | 0.2033 (6) | 0.089 (4) | |
N10 | 0.8410 (10) | 0.5052 (10) | 0.1868 (6) | 0.090 (4) | |
N11 | 0.8822 (10) | 0.4185 (8) | 0.7799 (6) | 0.076 (3) | |
N12 | 0.9000 (9) | 0.7110 (9) | 0.7659 (6) | 0.072 (3) | |
C1 | 0.3824 (16) | 0.0088 (12) | 0.2883 (12) | 0.095 (5) | |
C2 | 0.4429 (13) | 0.0549 (9) | 0.3626 (8) | 0.070 (4) | |
C3 | 0.5497 (12) | 0.0964 (11) | 0.3751 (9) | 0.080 (4) | |
C4 | 0.6046 (13) | 0.0888 (11) | 0.3143 (9) | 0.083 (4) | |
C5 | 0.6154 (14) | 0.2537 (12) | 0.7846 (11) | 0.094 (5) | |
C6 | 0.5583 (11) | 0.2140 (10) | 0.7064 (9) | 0.077 (4) | |
C7 | 0.4499 (12) | 0.1754 (10) | 0.6917 (8) | 0.070 (4) | |
C8 | 0.3910 (13) | 0.1718 (11) | 0.7483 (9) | 0.082 (4) | |
C9 | 0.5472 (11) | 0.3006 (12) | 0.2371 (8) | 0.081 (4) | |
C10 | 0.4976 (10) | 0.3066 (9) | 0.3009 (6) | 0.057 (3) | |
C11 | 0.3901 (10) | 0.2682 (9) | 0.2882 (6) | 0.058 (3) | |
C12 | 0.3273 (10) | 0.2240 (11) | 0.2130 (8) | 0.070 (4) | |
C13 | 0.3792 (11) | 0.3940 (11) | 0.6865 (7) | 0.071 (4) | |
C14 | 0.4308 (10) | 0.3951 (10) | 0.6250 (6) | 0.056 (3) | |
C15 | 0.5379 (10) | 0.4342 (9) | 0.6341 (6) | 0.053 (3) | |
C16 | 0.6038 (10) | 0.4771 (9) | 0.7073 (7) | 0.061 (3) | |
C17 | 0.8384 (9) | 0.2899 (10) | 0.2546 (7) | 0.059 (3) | |
C18 | 0.8430 (8) | 0.3610 (7) | 0.3199 (6) | 0.043 (3) | |
C19 | 0.8473 (9) | 0.4597 (8) | 0.3142 (6) | 0.048 (3) | |
C20 | 0.8420 (10) | 0.4828 (10) | 0.2432 (7) | 0.064 (3) | |
C21 | 0.8770 (10) | 0.4440 (9) | 0.7258 (7) | 0.057 (3) | |
C22 | 0.8735 (8) | 0.4734 (8) | 0.6532 (6) | 0.044 (3) | |
C23 | 0.8793 (8) | 0.5713 (9) | 0.6515 (6) | 0.050 (3) | |
C24 | 0.8890 (9) | 0.6453 (9) | 0.7155 (7) | 0.052 (3) | |
C25 | 0.9537 (12) | 0.5884 (8) | 1.0487 (7) | 0.058 (3) | |
H25A | 0.9355 | 0.5633 | 1.0897 | 0.069* | |
C26 | 1.0545 (12) | 0.6499 (12) | 1.0542 (7) | 0.074 (4) | |
H26A | 1.1048 | 0.6683 | 1.0990 | 0.089* | |
C27 | 1.0810 (13) | 0.6842 (10) | 0.9945 (10) | 0.074 (4) | |
H27 | 1.1505 | 0.7257 | 0.9981 | 0.089* | 0.50 |
F1' | 1.1754 (18) | 0.7383 (19) | 0.9940 (12) | 0.141 (8) | 0.50 |
C28 | 1.0066 (14) | 0.6587 (11) | 0.9272 (8) | 0.083 (5) | |
H28A | 1.0264 | 0.6790 | 0.8850 | 0.099* | |
C29 | 0.9072 (12) | 0.6049 (10) | 0.9248 (7) | 0.070 (4) | |
H29A | 0.8548 | 0.5948 | 0.8827 | 0.084* | |
N13 | 0.8797 (10) | 0.5631 (8) | 0.9846 (6) | 0.063 (3) | 0.50 |
C31' | 0.8797 (10) | 0.5631 (8) | 0.9846 (6) | 0.063 (3) | 0.50 |
C30 | 0.7717 (12) | 0.5008 (10) | 0.9783 (9) | 0.089 (5) | |
H30A | 0.7723 | 0.4535 | 1.0101 | 0.107* | |
H30B | 0.7440 | 0.4611 | 0.9270 | 0.107* | |
C31 | 0.6952 (10) | 0.5501 (9) | 0.9974 (7) | 0.071 (3) | 0.50 |
N13' | 0.6952 (10) | 0.5501 (9) | 0.9974 (7) | 0.071 (3) | 0.50 |
C32 | 0.6783 (11) | 0.5668 (10) | 1.0643 (8) | 0.066 (3) | |
H32A | 0.7142 | 0.5466 | 1.1021 | 0.079* | |
C33 | 0.6064 (12) | 0.6152 (11) | 1.0805 (8) | 0.079 (4) | |
H33A | 0.5937 | 0.6268 | 1.1285 | 0.095* | |
C34 | 0.5576 (12) | 0.6435 (11) | 1.0259 (10) | 0.086 (3) | |
H34A | 0.5083 | 0.6737 | 1.0355 | 0.103* | 0.50 |
F1 | 0.4899 (13) | 0.6935 (11) | 1.0358 (9) | 0.086 (3) | 0.50 |
C35 | 0.5770 (15) | 0.6299 (15) | 0.9562 (9) | 0.106 (6) | |
H35A | 0.5413 | 0.6497 | 0.9180 | 0.127* | |
C36 | 0.6494 (13) | 0.5871 (12) | 0.9438 (8) | 0.086 (5) | |
H36A | 0.6685 | 0.5827 | 0.8977 | 0.103* | |
C37 | 0.9138 (8) | 0.8861 (10) | 0.2624 (5) | 0.090 (5) | |
H37A | 0.8535 | 0.9026 | 0.2651 | 0.108* | |
C38 | 0.9052 (9) | 0.7874 (9) | 0.2430 (5) | 0.097 (5) | |
H38A | 0.8391 | 0.7364 | 0.2323 | 0.116* | |
C39 | 0.9932 (13) | 0.7633 (8) | 0.2390 (5) | 0.103 (6) | |
H39A | 0.9874 | 0.6958 | 0.2257 | 0.123* | |
C40 | 1.0898 (11) | 0.8378 (11) | 0.2545 (6) | 0.118 (6) | |
H40A | 1.1501 | 0.8213 | 0.2518 | 0.142* | |
C41 | 1.0984 (8) | 0.9365 (9) | 0.2740 (5) | 0.099 (5) | |
H41A | 1.1645 | 0.9875 | 0.2846 | 0.119* | |
N14 | 1.0104 (10) | 0.9606 (7) | 0.2779 (5) | 0.083 (3) | |
C42 | 1.0178 (15) | 1.0718 (10) | 0.3001 (8) | 0.099 (6) | |
H42A | 1.0851 | 1.1160 | 0.2943 | 0.119* | |
H42B | 0.9614 | 1.0823 | 0.2673 | 0.119* | |
C43 | 1.0087 (12) | 1.0976 (9) | 0.3794 (8) | 0.072 (4) | |
C44 | 0.9104 (13) | 1.0933 (10) | 0.3919 (9) | 0.083 (4) | |
H44 | 0.8530 | 1.0749 | 0.3515 | 0.100* | |
C45 | 0.8970 (13) | 1.1158 (12) | 0.4634 (11) | 0.089 (5) | |
H45 | 0.8313 | 1.1143 | 0.4724 | 0.107* | |
C46 | 0.9810 (18) | 1.1401 (11) | 0.5201 (9) | 0.084 (5) | |
C47 | 1.0781 (15) | 1.1447 (11) | 0.5137 (10) | 0.090 (5) | |
H47 | 1.1335 | 1.1612 | 0.5553 | 0.108* | |
C48 | 1.0919 (12) | 1.1223 (10) | 0.4381 (9) | 0.081 (4) | |
H48 | 1.1581 | 1.1249 | 0.4297 | 0.097* | |
C49 | 0.6749 (15) | −0.0037 (17) | −0.0203 (11) | 0.123 (3) | |
H49 | 0.7005 | −0.0548 | −0.0366 | 0.147* | |
C50 | 0.6390 (16) | 0.0362 (17) | −0.0675 (11) | 0.129 (3) | |
H50 | 0.6370 | 0.0144 | −0.1180 | 0.154* | |
C51 | 0.6010 (16) | 0.1149 (17) | −0.0440 (11) | 0.129 (3) | |
H51 | 0.5782 | 0.1473 | −0.0792 | 0.155* | |
C52 | 0.5971 (16) | 0.1447 (16) | 0.0297 (10) | 0.127 (3) | |
H52 | 0.5682 | 0.1934 | 0.0455 | 0.152* | |
C53 | 0.6384 (15) | 0.0977 (16) | 0.0776 (10) | 0.123 (3) | |
H53 | 0.6405 | 0.1149 | 0.1285 | 0.148* | |
N15 | 0.6784 (13) | 0.0218 (14) | 0.0490 (9) | 0.120 (3) | |
C54 | 0.7198 (17) | −0.0245 (15) | 0.1010 (12) | 0.137 (8) | |
H54A | 0.6711 | −0.0930 | 0.0947 | 0.165* | |
H54B | 0.7273 | 0.0128 | 0.1515 | 0.165* | |
C55 | 0.8304 (15) | −0.0274 (13) | 0.0897 (10) | 0.094 (5) | |
C56 | 0.8306 (15) | −0.1227 (15) | 0.0623 (11) | 0.120 (6) | |
H56 | 0.7664 | −0.1766 | 0.0462 | 0.144* | |
C57 | 0.9215 (17) | −0.1403 (12) | 0.0579 (9) | 0.091 (5) | |
H57 | 0.9223 | −0.2048 | 0.0403 | 0.110* | |
C58 | 1.0123 (13) | −0.0564 (16) | 0.0814 (8) | 0.083 (5) | |
C59 | 1.0125 (13) | 0.0367 (12) | 0.1060 (8) | 0.078 (4) | |
H59 | 1.0755 | 0.0921 | 0.1210 | 0.094* | |
C60 | 0.9206 (15) | 0.0479 (13) | 0.1084 (8) | 0.086 (4) | |
H60 | 0.9201 | 0.1131 | 0.1242 | 0.103* | |
F2 | 0.9696 (11) | 1.1599 (9) | 0.5900 (6) | 0.154 (5) | |
F3 | 1.1049 (9) | −0.0719 (11) | 0.0765 (6) | 0.157 (5) |
U11 | U22 | U33 | U12 | U13 | U23 | |
Pt1 | 0.0500 (3) | 0.0368 (3) | 0.0872 (4) | 0.0158 (2) | 0.0248 (3) | 0.0174 (2) |
Pt2 | 0.0362 (3) | 0.0371 (2) | 0.0510 (3) | 0.01165 (19) | 0.00572 (19) | 0.01502 (19) |
Pt3 | 0.0346 (3) | 0.0433 (2) | 0.0437 (2) | 0.01149 (19) | 0.00873 (18) | 0.01701 (18) |
S1 | 0.054 (2) | 0.0554 (19) | 0.095 (2) | 0.0177 (16) | 0.0201 (12) | 0.0164 (16) |
S2 | 0.055 (2) | 0.0554 (19) | 0.090 (2) | 0.0186 (16) | 0.0297 (18) | 0.0159 (17) |
S3 | 0.052 (2) | 0.0554 (19) | 0.099 (3) | 0.0077 (16) | 0.0224 (19) | 0.0121 (18) |
S4 | 0.055 (2) | 0.0556 (19) | 0.088 (2) | 0.0131 (16) | 0.0273 (18) | 0.0177 (17) |
S5 | 0.0337 (16) | 0.0597 (18) | 0.0582 (17) | 0.0120 (14) | 0.0068 (13) | 0.0155 (14) |
S6 | 0.0380 (17) | 0.0639 (19) | 0.0577 (18) | 0.0106 (14) | 0.0085 (14) | 0.0123 (15) |
S7 | 0.0390 (17) | 0.0671 (19) | 0.0579 (18) | 0.0194 (15) | 0.0109 (14) | 0.0202 (15) |
S8 | 0.0406 (17) | 0.0449 (16) | 0.0561 (17) | 0.0105 (13) | 0.0073 (13) | 0.0157 (13) |
S9 | 0.0527 (19) | 0.0469 (16) | 0.0511 (16) | 0.0149 (14) | 0.0145 (14) | 0.0144 (13) |
S10 | 0.055 (2) | 0.0566 (18) | 0.0513 (17) | 0.0196 (15) | 0.0104 (14) | 0.0246 (14) |
S11 | 0.0462 (18) | 0.0506 (16) | 0.0532 (17) | 0.0162 (14) | 0.0145 (13) | 0.0228 (13) |
S12 | 0.0494 (18) | 0.0488 (16) | 0.0507 (16) | 0.0180 (14) | 0.0094 (13) | 0.0171 (13) |
N1 | 0.153 (18) | 0.121 (14) | 0.121 (14) | 0.037 (12) | 0.012 (12) | 0.031 (12) |
N2 | 0.144 (14) | 0.097 (11) | 0.108 (11) | 0.001 (9) | 0.086 (11) | 0.019 (9) |
N3 | 0.159 (17) | 0.104 (12) | 0.111 (12) | 0.004 (11) | 0.003 (12) | 0.012 (10) |
N4 | 0.143 (14) | 0.111 (12) | 0.101 (11) | 0.031 (10) | 0.066 (10) | 0.016 (9) |
N5 | 0.071 (10) | 0.232 (19) | 0.072 (9) | 0.060 (11) | 0.030 (8) | 0.035 (10) |
N6 | 0.078 (10) | 0.144 (13) | 0.065 (8) | 0.029 (9) | −0.004 (7) | −0.016 (8) |
N7 | 0.105 (11) | 0.136 (12) | 0.077 (8) | 0.059 (9) | 0.038 (8) | 0.056 (8) |
N8 | 0.094 (10) | 0.096 (9) | 0.061 (7) | 0.018 (8) | −0.003 (7) | 0.027 (7) |
N9 | 0.087 (9) | 0.096 (9) | 0.073 (8) | 0.021 (7) | 0.030 (7) | −0.003 (7) |
N10 | 0.085 (9) | 0.133 (11) | 0.062 (7) | 0.036 (8) | 0.023 (7) | 0.049 (8) |
N11 | 0.103 (10) | 0.076 (8) | 0.065 (7) | 0.034 (7) | 0.028 (6) | 0.048 (6) |
N12 | 0.066 (8) | 0.076 (8) | 0.069 (7) | 0.023 (6) | 0.005 (6) | 0.011 (6) |
C1 | 0.109 (15) | 0.054 (9) | 0.133 (16) | 0.028 (10) | 0.033 (12) | 0.045 (11) |
C2 | 0.092 (12) | 0.044 (7) | 0.075 (9) | 0.024 (8) | 0.014 (8) | 0.019 (7) |
C3 | 0.059 (10) | 0.080 (10) | 0.101 (11) | 0.027 (8) | 0.019 (8) | 0.012 (8) |
C4 | 0.080 (11) | 0.077 (10) | 0.095 (12) | 0.022 (9) | 0.033 (9) | 0.027 (9) |
C5 | 0.079 (12) | 0.076 (11) | 0.118 (14) | 0.019 (9) | 0.016 (11) | 0.023 (11) |
C6 | 0.050 (9) | 0.053 (8) | 0.111 (12) | 0.001 (7) | 0.007 (8) | 0.016 (8) |
C7 | 0.083 (11) | 0.053 (8) | 0.079 (9) | 0.021 (7) | 0.028 (8) | 0.021 (7) |
C8 | 0.098 (12) | 0.060 (9) | 0.097 (12) | 0.028 (8) | 0.047 (10) | 0.021 (8) |
C9 | 0.045 (9) | 0.119 (13) | 0.074 (10) | 0.034 (9) | 0.002 (7) | 0.013 (9) |
C10 | 0.045 (8) | 0.065 (8) | 0.059 (7) | 0.025 (6) | 0.007 (6) | 0.006 (6) |
C11 | 0.051 (8) | 0.062 (8) | 0.052 (7) | 0.015 (6) | −0.001 (6) | 0.011 (6) |
C12 | 0.048 (8) | 0.093 (10) | 0.064 (9) | 0.023 (7) | 0.015 (7) | 0.009 (8) |
C13 | 0.074 (10) | 0.104 (11) | 0.050 (8) | 0.043 (9) | 0.015 (7) | 0.033 (8) |
C14 | 0.047 (8) | 0.097 (9) | 0.038 (6) | 0.040 (7) | 0.011 (5) | 0.025 (6) |
C15 | 0.067 (9) | 0.055 (7) | 0.047 (7) | 0.031 (7) | 0.011 (6) | 0.021 (5) |
C16 | 0.064 (9) | 0.058 (8) | 0.057 (8) | 0.020 (7) | −0.006 (7) | 0.022 (6) |
C17 | 0.038 (7) | 0.078 (9) | 0.056 (8) | 0.013 (6) | 0.015 (6) | 0.012 (7) |
C18 | 0.038 (6) | 0.040 (6) | 0.051 (6) | 0.010 (5) | 0.014 (5) | 0.019 (5) |
C19 | 0.050 (7) | 0.046 (6) | 0.050 (7) | 0.013 (5) | 0.011 (5) | 0.024 (5) |
C20 | 0.053 (8) | 0.090 (10) | 0.050 (7) | 0.016 (7) | 0.021 (6) | 0.027 (7) |
C21 | 0.054 (8) | 0.060 (8) | 0.053 (7) | 0.020 (6) | 0.008 (6) | 0.009 (6) |
C22 | 0.037 (6) | 0.044 (6) | 0.055 (7) | 0.013 (5) | 0.013 (5) | 0.025 (5) |
C23 | 0.027 (6) | 0.075 (8) | 0.045 (6) | 0.021 (6) | 0.000 (5) | 0.012 (6) |
C24 | 0.048 (8) | 0.047 (7) | 0.060 (8) | 0.018 (6) | −0.001 (6) | 0.020 (6) |
C25 | 0.089 (11) | 0.030 (6) | 0.065 (8) | 0.022 (7) | 0.037 (8) | 0.019 (6) |
C26 | 0.081 (11) | 0.109 (12) | 0.039 (7) | 0.043 (10) | 0.016 (7) | 0.016 (7) |
C27 | 0.069 (10) | 0.050 (8) | 0.120 (14) | 0.026 (7) | 0.043 (10) | 0.028 (8) |
F1' | 0.094 (17) | 0.17 (2) | 0.135 (17) | 0.025 (15) | 0.038 (14) | 0.018 (15) |
C28 | 0.122 (15) | 0.101 (12) | 0.049 (8) | 0.055 (11) | 0.037 (9) | 0.033 (8) |
C29 | 0.081 (11) | 0.079 (10) | 0.058 (8) | 0.034 (9) | 0.023 (8) | 0.017 (7) |
N13 | 0.084 (10) | 0.056 (7) | 0.060 (7) | 0.031 (7) | 0.030 (7) | 0.013 (6) |
C31' | 0.084 (10) | 0.056 (7) | 0.060 (7) | 0.031 (7) | 0.030 (7) | 0.013 (6) |
C30 | 0.073 (11) | 0.056 (9) | 0.123 (13) | 0.007 (8) | 0.036 (9) | 0.004 (8) |
C31 | 0.064 (9) | 0.071 (8) | 0.062 (8) | 0.016 (7) | 0.001 (7) | 0.003 (7) |
N13' | 0.064 (9) | 0.071 (8) | 0.062 (8) | 0.016 (7) | 0.001 (7) | 0.003 (7) |
C32 | 0.065 (9) | 0.072 (9) | 0.065 (9) | 0.025 (7) | 0.015 (7) | 0.027 (7) |
C33 | 0.091 (12) | 0.086 (10) | 0.057 (8) | 0.035 (9) | 0.005 (8) | 0.013 (7) |
C34 | 0.073 (8) | 0.079 (8) | 0.109 (9) | 0.032 (6) | 0.016 (7) | 0.026 (7) |
F1 | 0.073 (8) | 0.079 (8) | 0.110 (9) | 0.032 (6) | 0.016 (7) | 0.027 (7) |
C35 | 0.113 (15) | 0.154 (17) | 0.071 (11) | 0.074 (14) | 0.007 (10) | 0.044 (11) |
C36 | 0.079 (12) | 0.096 (12) | 0.068 (10) | 0.010 (9) | 0.017 (8) | 0.018 (9) |
C37 | 0.087 (13) | 0.103 (13) | 0.070 (10) | 0.028 (11) | 0.008 (9) | 0.012 (9) |
C38 | 0.081 (13) | 0.097 (13) | 0.072 (10) | −0.011 (10) | 0.014 (9) | −0.002 (9) |
C39 | 0.122 (16) | 0.089 (12) | 0.081 (11) | 0.009 (12) | 0.047 (11) | 0.013 (9) |
C40 | 0.14 (2) | 0.098 (14) | 0.130 (16) | 0.048 (14) | 0.034 (13) | 0.033 (12) |
C41 | 0.073 (12) | 0.117 (15) | 0.113 (13) | 0.025 (11) | 0.035 (10) | 0.048 (12) |
N14 | 0.098 (10) | 0.075 (8) | 0.064 (7) | 0.015 (8) | 0.018 (7) | 0.018 (6) |
C42 | 0.173 (18) | 0.052 (9) | 0.082 (11) | 0.034 (10) | 0.050 (11) | 0.033 (8) |
C43 | 0.077 (11) | 0.033 (7) | 0.103 (11) | 0.015 (7) | 0.013 (9) | 0.031 (7) |
C44 | 0.094 (13) | 0.074 (10) | 0.100 (12) | 0.053 (9) | 0.015 (10) | 0.032 (9) |
C45 | 0.078 (12) | 0.092 (12) | 0.112 (14) | 0.042 (10) | 0.025 (11) | 0.039 (10) |
C46 | 0.134 (17) | 0.060 (9) | 0.073 (11) | 0.035 (10) | 0.048 (11) | 0.031 (8) |
C47 | 0.090 (13) | 0.077 (10) | 0.097 (13) | 0.027 (10) | 0.004 (10) | 0.028 (9) |
C48 | 0.057 (10) | 0.065 (9) | 0.095 (11) | −0.004 (7) | −0.001 (8) | 0.016 (8) |
C49 | 0.118 (7) | 0.176 (8) | 0.104 (6) | 0.076 (6) | 0.030 (6) | 0.059 (7) |
C50 | 0.122 (7) | 0.181 (8) | 0.106 (6) | 0.070 (6) | 0.031 (6) | 0.056 (7) |
C51 | 0.123 (7) | 0.180 (8) | 0.107 (6) | 0.067 (6) | 0.029 (6) | 0.060 (7) |
C52 | 0.121 (7) | 0.177 (8) | 0.106 (6) | 0.069 (6) | 0.028 (6) | 0.060 (7) |
C53 | 0.118 (7) | 0.176 (8) | 0.103 (6) | 0.072 (6) | 0.028 (6) | 0.061 (6) |
N15 | 0.116 (7) | 0.173 (8) | 0.102 (6) | 0.077 (6) | 0.028 (6) | 0.064 (6) |
C54 | 0.141 (19) | 0.129 (16) | 0.19 (2) | 0.067 (15) | 0.078 (17) | 0.091 (16) |
C55 | 0.089 (13) | 0.081 (11) | 0.133 (14) | 0.057 (11) | 0.016 (11) | 0.034 (11) |
C56 | 0.076 (13) | 0.106 (15) | 0.140 (16) | 0.004 (11) | 0.008 (11) | 0.000 (12) |
C57 | 0.124 (16) | 0.062 (10) | 0.106 (12) | 0.045 (11) | 0.047 (12) | 0.021 (9) |
C58 | 0.067 (11) | 0.148 (17) | 0.059 (9) | 0.056 (12) | 0.024 (8) | 0.043 (10) |
C59 | 0.067 (11) | 0.074 (10) | 0.075 (10) | 0.006 (8) | 0.013 (8) | 0.006 (8) |
C60 | 0.082 (13) | 0.087 (12) | 0.083 (11) | 0.028 (10) | 0.018 (9) | 0.011 (9) |
F2 | 0.226 (14) | 0.156 (10) | 0.104 (8) | 0.087 (10) | 0.055 (8) | 0.037 (7) |
F3 | 0.106 (9) | 0.243 (14) | 0.162 (10) | 0.095 (10) | 0.055 (8) | 0.065 (10) |
Pt1—S1 | 2.250 (4) | C30—C31 | 1.485 (17) |
Pt1—S3 | 2.256 (4) | C30—H30A | 0.9700 |
Pt1—S4 | 2.265 (3) | C30—H30B | 0.9700 |
Pt1—S2 | 2.272 (3) | C31—C32 | 1.294 (16) |
Pt2—S8 | 2.258 (3) | C31—C36 | 1.361 (18) |
Pt2—S5 | 2.260 (3) | C32—C33 | 1.407 (18) |
Pt2—S6 | 2.263 (3) | C32—H32A | 0.9300 |
Pt2—S7 | 2.269 (3) | C33—C34 | 1.315 (18) |
Pt3—S9 | 2.262 (3) | C33—H33A | 0.9300 |
Pt3—S11 | 2.263 (3) | C34—F1 | 1.350 (19) |
Pt3—S10 | 2.263 (3) | C34—C35 | 1.36 (2) |
Pt3—S12 | 2.265 (3) | C34—H34A | 0.9300 |
S1—C2 | 1.716 (15) | C35—C36 | 1.34 (2) |
S2—C3 | 1.698 (15) | C35—H35A | 0.9300 |
S3—C6 | 1.716 (16) | C36—H36A | 0.9300 |
S4—C7 | 1.713 (14) | C37—N14 | 1.358 (6) |
S5—C10 | 1.696 (11) | C37—C38 | 1.358 (6) |
S6—C11 | 1.704 (13) | C37—H37A | 0.9300 |
S7—C14 | 1.720 (11) | C38—C39 | 1.358 (6) |
S8—C15 | 1.696 (12) | C38—H38A | 0.9300 |
S9—C18 | 1.695 (10) | C39—C40 | 1.358 (6) |
S10—C19 | 1.695 (11) | C39—H39A | 0.9300 |
S11—C22 | 1.687 (11) | C40—C41 | 1.358 (6) |
S12—C23 | 1.727 (11) | C40—H40A | 0.9300 |
N1—C1 | 1.15 (2) | C41—N14 | 1.358 (6) |
N2—C4 | 1.095 (17) | C41—H41A | 0.9300 |
N3—C5 | 1.16 (2) | N14—C42 | 1.540 (15) |
N4—C8 | 1.137 (18) | C42—C43 | 1.489 (18) |
N5—C9 | 1.135 (17) | C42—H42A | 0.9700 |
N6—C12 | 1.136 (15) | C42—H42B | 0.9700 |
N7—C13 | 1.148 (16) | C43—C48 | 1.352 (18) |
N8—C16 | 1.131 (14) | C43—C44 | 1.380 (19) |
N9—C17 | 1.157 (14) | C44—C45 | 1.37 (2) |
N10—C20 | 1.145 (14) | C44—H44 | 0.9300 |
N11—C21 | 1.124 (13) | C45—C46 | 1.34 (2) |
N12—C24 | 1.163 (14) | C45—H45 | 0.9300 |
C1—C2 | 1.42 (2) | C46—F2 | 1.325 (16) |
C2—C3 | 1.352 (19) | C46—C47 | 1.33 (2) |
C3—C4 | 1.46 (2) | C47—C48 | 1.44 (2) |
C5—C6 | 1.46 (2) | C47—H47 | 0.9300 |
C6—C7 | 1.367 (18) | C48—H48 | 0.9300 |
C7—C8 | 1.42 (2) | C49—C50 | 1.24 (2) |
C9—C10 | 1.454 (19) | C49—N15 | 1.26 (2) |
C10—C11 | 1.359 (16) | C49—H49 | 0.9300 |
C11—C12 | 1.438 (17) | C50—C51 | 1.41 (3) |
C13—C14 | 1.432 (17) | C50—H50 | 0.9300 |
C14—C15 | 1.360 (16) | C51—C52 | 1.38 (2) |
C15—C16 | 1.420 (16) | C51—H51 | 0.9300 |
C17—C18 | 1.424 (15) | C52—C53 | 1.36 (2) |
C18—C19 | 1.417 (14) | C52—H52 | 0.9300 |
C19—C20 | 1.407 (15) | C53—N15 | 1.42 (2) |
C21—C22 | 1.475 (16) | C53—H53 | 0.9300 |
C22—C23 | 1.384 (15) | N15—C54 | 1.40 (2) |
C23—C24 | 1.409 (16) | C54—C55 | 1.57 (2) |
C25—N13 | 1.347 (16) | C54—H54A | 0.9700 |
C25—C26 | 1.354 (18) | C54—H54B | 0.9700 |
C25—H25A | 0.9300 | C55—C60 | 1.30 (2) |
C26—C27 | 1.340 (18) | C55—C56 | 1.37 (2) |
C26—H26A | 0.9300 | C56—C57 | 1.35 (2) |
C27—F1' | 1.28 (2) | C56—H56 | 0.9300 |
C27—C28 | 1.392 (19) | C57—C58 | 1.37 (2) |
C27—H27 | 0.9300 | C57—H57 | 0.9300 |
C28—C29 | 1.320 (14) | C58—C59 | 1.33 (2) |
C28—H28A | 0.9300 | C58—F3 | 1.363 (16) |
C29—N13 | 1.392 (16) | C59—C60 | 1.32 (2) |
C29—H29A | 0.9300 | C59—H59 | 0.9300 |
N13—C30 | 1.435 (17) | C60—H60 | 0.9300 |
Pt1···Pt2 | 3.6423 (10) | S4···S7 | 3.630 (4) |
Pt1···Pt1i | 3.9839 (13) | S9···S12ii | 3.471 (4) |
Pt1···S7 | 4.045 (3) | S10···S11ii | 3.506 (4) |
Pt2···S1 | 3.860 (3) | S9···S2 | 3.709 (4) |
Pt3···Pt3ii | 3.4965 (11) | S9···S5 | 3.838 (4) |
S1···S2i | 3.967 (4) | S10···S5 | 3.888 (4) |
S3···S1i | 3.974 (4) | S11···S2 | 3.811 (4) |
S4···S2i | 3.969 (4) | S11···S3 | 3.767 (4) |
S2···S5 | 3.649 (4) | S12···S8 | 3.826 (4) |
S3···S8 | 3.615 (4) | ||
S1—Pt1—S3 | 179.14 (14) | C32—C31—C36 | 119.4 (14) |
S1—Pt1—S4 | 88.59 (13) | C32—C31—C30 | 122.5 (13) |
S3—Pt1—S4 | 90.73 (13) | C36—C31—C30 | 117.8 (14) |
S1—Pt1—S2 | 90.56 (13) | C31—C32—C33 | 120.8 (13) |
S3—Pt1—S2 | 90.13 (13) | C31—C32—H32A | 119.6 |
S4—Pt1—S2 | 179.14 (13) | C33—C32—H32A | 119.6 |
S8—Pt2—S5 | 89.49 (10) | C34—C33—C32 | 118.0 (14) |
S8—Pt2—S6 | 179.36 (10) | C34—C33—H33A | 121.0 |
S5—Pt2—S6 | 90.30 (11) | C32—C33—H33A | 121.0 |
S8—Pt2—S7 | 89.97 (11) | C33—C34—F1 | 123.0 (17) |
S5—Pt2—S7 | 179.47 (11) | C33—C34—C35 | 122.1 (15) |
S6—Pt2—S7 | 90.24 (11) | F1—C34—C35 | 114.8 (17) |
S9—Pt3—S11 | 89.23 (10) | C33—C34—H34A | 119.0 |
S9—Pt3—S10 | 90.40 (11) | C35—C34—H34A | 119.0 |
S11—Pt3—S10 | 179.55 (11) | C36—C35—C34 | 118.0 (15) |
S9—Pt3—S12 | 179.22 (11) | C36—C35—H35A | 121.0 |
S11—Pt3—S12 | 90.33 (10) | C34—C35—H35A | 121.0 |
S10—Pt3—S12 | 90.05 (11) | C35—C36—C31 | 121.2 (15) |
C2—S1—Pt1 | 100.8 (5) | C35—C36—H36A | 119.4 |
C3—S2—Pt1 | 102.5 (5) | C31—C36—H36A | 119.4 |
C6—S3—Pt1 | 101.6 (5) | N14—C37—C38 | 120.0 |
C7—S4—Pt1 | 102.4 (5) | N14—C37—H37A | 120.0 |
C10—S5—Pt2 | 101.3 (4) | C38—C37—H37A | 120.0 |
C11—S6—Pt2 | 102.5 (4) | C39—C38—C37 | 120.0 |
C14—S7—Pt2 | 102.2 (4) | C39—C38—H38A | 120.0 |
C15—S8—Pt2 | 102.6 (4) | C37—C38—H38A | 120.0 |
C18—S9—Pt3 | 102.6 (4) | C40—C39—C38 | 120.0 |
C19—S10—Pt3 | 103.1 (4) | C40—C39—H39A | 120.0 |
C22—S11—Pt3 | 102.0 (4) | C38—C39—H39A | 120.0 |
C23—S12—Pt3 | 102.9 (4) | C39—C40—C41 | 120.0 |
N1—C1—C2 | 176.1 (19) | C39—C40—H40A | 120.0 |
C3—C2—C1 | 119.6 (15) | C41—C40—H40A | 120.0 |
C3—C2—S1 | 125.0 (12) | N14—C41—C40 | 120.0 |
C1—C2—S1 | 115.2 (13) | N14—C41—H41A | 120.0 |
C2—C3—C4 | 121.2 (14) | C40—C41—H41A | 120.0 |
C2—C3—S2 | 121.0 (12) | C41—N14—C37 | 120.0 |
C4—C3—S2 | 117.8 (12) | C41—N14—C42 | 121.1 (11) |
N2—C4—C3 | 178 (2) | C37—N14—C42 | 118.9 (11) |
N3—C5—C6 | 176 (2) | C43—C42—N14 | 110.3 (10) |
C7—C6—C5 | 117.8 (14) | C43—C42—H42A | 109.6 |
C7—C6—S3 | 123.7 (12) | N14—C42—H42A | 109.6 |
C5—C6—S3 | 118.5 (11) | C43—C42—H42B | 109.6 |
C6—C7—C8 | 123.4 (14) | N14—C42—H42B | 109.6 |
C6—C7—S4 | 121.6 (12) | H42A—C42—H42B | 108.1 |
C8—C7—S4 | 114.9 (12) | C48—C43—C44 | 120.0 (16) |
N4—C8—C7 | 179 (2) | C48—C43—C42 | 122.4 (16) |
N5—C9—C10 | 178.9 (18) | C44—C43—C42 | 117.6 (15) |
C11—C10—C9 | 118.7 (11) | C45—C44—C43 | 120.3 (15) |
C11—C10—S5 | 124.8 (10) | C45—C44—H44 | 119.8 |
C9—C10—S5 | 116.5 (9) | C43—C44—H44 | 119.8 |
C10—C11—C12 | 120.2 (12) | C46—C45—C44 | 118.0 (16) |
C10—C11—S6 | 121.1 (9) | C46—C45—H45 | 121.0 |
C12—C11—S6 | 118.7 (9) | C44—C45—H45 | 121.0 |
N6—C12—C11 | 177.9 (15) | F2—C46—C47 | 114.8 (18) |
N7—C13—C14 | 177.8 (15) | F2—C46—C45 | 119.2 (19) |
C15—C14—C13 | 123.0 (11) | C47—C46—C45 | 126.0 (16) |
C15—C14—S7 | 121.8 (9) | C46—C47—C48 | 115.6 (15) |
C13—C14—S7 | 115.2 (10) | C46—C47—H47 | 122.2 |
C14—C15—C16 | 119.9 (11) | C48—C47—H47 | 122.2 |
C14—C15—S8 | 123.3 (9) | C43—C48—C47 | 120.1 (16) |
C16—C15—S8 | 116.6 (10) | C43—C48—H48 | 120.0 |
N8—C16—C15 | 177.4 (15) | C47—C48—H48 | 120.0 |
N9—C17—C18 | 177.2 (14) | C50—C49—N15 | 123 (2) |
C19—C18—C17 | 119.2 (10) | C50—C49—H49 | 118.5 |
C19—C18—S9 | 122.6 (8) | N15—C49—H49 | 118.5 |
C17—C18—S9 | 118.2 (8) | C49—C50—C51 | 120 (2) |
C20—C19—C18 | 118.7 (10) | C49—C50—H50 | 120.2 |
C20—C19—S10 | 120.0 (9) | C51—C50—H50 | 120.2 |
C18—C19—S10 | 121.3 (8) | C52—C51—C50 | 121 (2) |
N10—C20—C19 | 177.2 (15) | C52—C51—H51 | 119.3 |
N11—C21—C22 | 176.6 (13) | C50—C51—H51 | 119.3 |
C23—C22—C21 | 118.6 (10) | C53—C52—C51 | 115 (2) |
C23—C22—S11 | 124.8 (8) | C53—C52—H52 | 122.5 |
C21—C22—S11 | 116.7 (8) | C51—C52—H52 | 122.5 |
C22—C23—C24 | 123.6 (10) | C52—C53—N15 | 119.4 (18) |
C22—C23—S12 | 120.0 (8) | C52—C53—H53 | 120.3 |
C24—C23—S12 | 116.4 (9) | N15—C53—H53 | 120.3 |
N12—C24—C23 | 175.6 (13) | C49—N15—C54 | 121.7 (19) |
N13—C25—C26 | 120.8 (12) | C49—N15—C53 | 121.4 (17) |
N13—C25—H25A | 119.6 | C54—N15—C53 | 116.9 (16) |
C26—C25—H25A | 119.6 | N15—C54—C55 | 110.6 (16) |
C27—C26—C25 | 119.4 (14) | N15—C54—H54A | 109.5 |
C27—C26—H26A | 120.3 | C55—C54—H54A | 109.5 |
C25—C26—H26A | 120.3 | N15—C54—H54B | 109.5 |
F1'—C27—C26 | 123 (2) | C55—C54—H54B | 109.5 |
F1'—C27—C28 | 115.6 (18) | H54A—C54—H54B | 108.1 |
C26—C27—C28 | 121.2 (15) | C60—C55—C56 | 118.2 (16) |
C26—C27—H27 | 119.4 | C60—C55—C54 | 127.4 (16) |
C28—C27—H27 | 119.4 | C56—C55—C54 | 114.2 (18) |
C29—C28—C27 | 118.3 (13) | C57—C56—C55 | 121.8 (17) |
C29—C28—H28A | 120.9 | C57—C56—H56 | 119.1 |
C27—C28—H28A | 120.9 | C55—C56—H56 | 119.1 |
C28—C29—N13 | 120.9 (13) | C56—C57—C58 | 115.4 (15) |
C28—C29—H29A | 119.5 | C56—C57—H57 | 122.3 |
N13—C29—H29A | 119.5 | C58—C57—H57 | 122.3 |
C25—N13—C29 | 118.9 (13) | C59—C58—F3 | 120.3 (18) |
C25—N13—C30 | 121.7 (12) | C59—C58—C57 | 123.2 (15) |
C29—N13—C30 | 119.3 (13) | F3—C58—C57 | 116.5 (18) |
N13—C30—C31 | 118.9 (11) | C60—C59—C58 | 118.0 (15) |
N13—C30—H30A | 107.6 | C60—C59—H59 | 121.0 |
C31—C30—H30A | 107.6 | C58—C59—H59 | 121.0 |
N13—C30—H30B | 107.6 | C55—C60—C59 | 123.4 (16) |
C31—C30—H30B | 107.6 | C55—C60—H60 | 118.3 |
H30A—C30—H30B | 107.0 | C59—C60—H60 | 118.3 |
Symmetry codes: (i) −x+1, −y, −z+1; (ii) −x+2, −y+1, −z+1. |
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