In the neodymium(III) complex, [Nd(NCS)3{OP(C6H5)3}4], the coordination about the central neodymium(III) ion is sevenfold with a slightly distorted capped trigonal prismatic arrangement.
Supporting information
CCDC reference: 239040
Key indicators
- Single-crystal X-ray study
- T = 110 K
- Mean (C-C) = 0.002 Å
- R factor = 0.026
- wR factor = 0.067
- Data-to-parameter ratio = 25.1
checkCIF/PLATON results
No syntax errors found
Alert level C
PLAT301_ALERT_3_C Main Residue Disorder ......................... 3.00 Perc.
0 ALERT level A = In general: serious problem
0 ALERT level B = Potentially serious problem
1 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
0 ALERT type 2 Indicator that the structure model may be wrong or deficient
1 ALERT type 3 Indicator that the structure quality may be low
0 ALERT type 4 Improvement, methodology, query or suggestion
Data collection: SMART (Bruker, 2001); cell refinement: SMART; data reduction: SAINT (Bruker, 2000); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Sheldrick, 2000); software used to prepare material for publication: SHELXTL.
Crystal data top
[Nd(NCS)3(C18H15OP)4] | F(000) = 2924 |
Mr = 1431.56 | Dx = 1.414 Mg m−3 |
Monoclinic, P21/c | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -P 2ybc | Cell parameters from 8594 reflections |
a = 13.1276 (6) Å | θ = 2.9–29.8° |
b = 23.4257 (10) Å | µ = 1.01 mm−1 |
c = 22.4129 (10) Å | T = 110 K |
β = 102.660 (2)° | Block, purple |
V = 6724.9 (5) Å3 | 0.26 × 0.25 × 0.19 mm |
Z = 4 | |
Data collection top
Bruker X8 APEX CCD diffractometer | 20530 independent reflections |
Radiation source: fine-focus sealed tube | 17010 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.050 |
φ and ω scans | θmax = 30.5°, θmin = 2.0° |
Absorption correction: multi-scan (SADABS; Bruker, 2000) | h = −18→18 |
Tmin = 0.769, Tmax = 0.827 | k = −33→33 |
172262 measured reflections | l = −31→32 |
Refinement top
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)] = 0.026 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.067 | H-atom parameters constrained |
S = 1.04 | w = 1/[σ2(Fo2) + (0.0319P)2 + 2.6415P] where P = (Fo2 + 2Fc2)/3 |
20530 reflections | (Δ/σ)max = 0.001 |
818 parameters | Δρmax = 0.88 e Å−3 |
3 restraints | Δρmin = −0.49 e Å−3 |
Special details top
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. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | Occ. (<1) |
Nd | 0.284487 (6) | 0.753901 (3) | 0.122032 (3) | 0.01065 (2) | |
N1 | 0.43616 (11) | 0.80841 (6) | 0.09777 (7) | 0.0233 (3) | |
N3 | 0.15381 (11) | 0.76455 (6) | 0.18823 (6) | 0.0216 (3) | |
O1 | 0.39345 (8) | 0.78094 (5) | 0.21555 (5) | 0.0189 (2) | |
O2 | 0.32530 (8) | 0.66320 (4) | 0.16866 (5) | 0.0159 (2) | |
O3 | 0.12656 (8) | 0.70817 (4) | 0.06848 (5) | 0.0180 (2) | |
O4 | 0.21008 (8) | 0.84124 (4) | 0.08098 (5) | 0.0180 (2) | |
P1 | 0.42819 (3) | 0.809856 (16) | 0.276281 (17) | 0.01408 (7) | |
P2 | 0.39711 (3) | 0.612616 (15) | 0.182973 (18) | 0.01420 (7) | |
P3 | 0.02873 (3) | 0.673890 (15) | 0.048785 (18) | 0.01423 (7) | |
P4 | 0.14492 (3) | 0.892647 (15) | 0.057786 (17) | 0.01293 (7) | |
S1 | 0.58051 (3) | 0.882767 (18) | 0.06398 (2) | 0.02781 (10) | |
S3 | −0.00699 (4) | 0.76250 (2) | 0.25226 (2) | 0.03021 (10) | |
N2 | 0.33989 (11) | 0.70148 (6) | 0.03876 (6) | 0.0234 (3) | 0.884 (2) |
C74 | 0.40004 (18) | 0.67796 (11) | 0.01545 (14) | 0.0221 (6) | 0.884 (2) |
S2 | 0.48519 (8) | 0.64431 (3) | −0.01458 (3) | 0.0391 (2) | 0.884 (2) |
N2A | 0.33989 (11) | 0.70148 (6) | 0.03876 (6) | 0.0234 (3) | 0.116 (2) |
C74A | 0.3738 (19) | 0.6709 (10) | 0.0119 (13) | 0.0221 (6) | 0.116 (2) |
S2A | 0.4273 (6) | 0.6296 (2) | −0.0270 (2) | 0.0391 (2) | 0.116 (2) |
C1 | 0.39617 (12) | 0.76917 (6) | 0.33714 (7) | 0.0174 (3) | |
C2 | 0.47112 (14) | 0.74127 (8) | 0.38106 (9) | 0.0273 (4) | |
H2 | 0.5414 | 0.7445 | 0.3803 | 0.033* | |
C3 | 0.44106 (16) | 0.70876 (8) | 0.42599 (9) | 0.0328 (4) | |
H3 | 0.4915 | 0.6903 | 0.4552 | 0.039* | |
C4 | 0.33771 (15) | 0.70360 (7) | 0.42765 (8) | 0.0280 (4) | |
H4 | 0.3184 | 0.6822 | 0.4583 | 0.034* | |
C5 | 0.26172 (15) | 0.73037 (8) | 0.38352 (8) | 0.0258 (3) | |
H5 | 0.1915 | 0.7263 | 0.3842 | 0.031* | |
C6 | 0.29098 (13) | 0.76311 (7) | 0.33858 (8) | 0.0216 (3) | |
H6 | 0.2402 | 0.7812 | 0.3092 | 0.026* | |
C7 | 0.56578 (11) | 0.82457 (6) | 0.29132 (7) | 0.0168 (3) | |
C8 | 0.61258 (13) | 0.85912 (7) | 0.34076 (8) | 0.0220 (3) | |
H8 | 0.5741 | 0.8716 | 0.3685 | 0.026* | |
C9 | 0.71661 (13) | 0.87461 (8) | 0.34811 (8) | 0.0277 (4) | |
H9 | 0.7478 | 0.8978 | 0.3807 | 0.033* | |
C10 | 0.77418 (13) | 0.85564 (8) | 0.30710 (9) | 0.0288 (4) | |
H10 | 0.8440 | 0.8660 | 0.3123 | 0.035* | |
C11 | 0.72808 (14) | 0.82128 (8) | 0.25838 (9) | 0.0300 (4) | |
H11 | 0.7672 | 0.8084 | 0.2311 | 0.036* | |
C12 | 0.62357 (13) | 0.80591 (7) | 0.25003 (8) | 0.0239 (3) | |
H12 | 0.5925 | 0.7832 | 0.2170 | 0.029* | |
C13 | 0.36975 (11) | 0.87954 (6) | 0.27561 (7) | 0.0161 (3) | |
C14 | 0.33277 (13) | 0.90147 (7) | 0.32440 (8) | 0.0221 (3) | |
H14 | 0.3338 | 0.8791 | 0.3588 | 0.027* | |
C15 | 0.29415 (14) | 0.95700 (7) | 0.32166 (9) | 0.0276 (4) | |
H15 | 0.2679 | 0.9714 | 0.3539 | 0.033* | |
C16 | 0.29476 (13) | 0.99094 (7) | 0.27090 (8) | 0.0242 (3) | |
H16 | 0.2691 | 1.0280 | 0.2693 | 0.029* | |
C17 | 0.33357 (13) | 0.96958 (7) | 0.22254 (8) | 0.0229 (3) | |
H17 | 0.3350 | 0.9926 | 0.1889 | 0.028* | |
C18 | 0.37024 (13) | 0.91387 (7) | 0.22445 (7) | 0.0210 (3) | |
H18 | 0.3951 | 0.8993 | 0.1918 | 0.025* | |
C19 | 0.37036 (12) | 0.57394 (6) | 0.24701 (7) | 0.0171 (3) | |
C20 | 0.38962 (13) | 0.51533 (7) | 0.25425 (8) | 0.0236 (3) | |
H20 | 0.4129 | 0.4950 | 0.2242 | 0.028* | |
C21 | 0.37399 (15) | 0.48754 (7) | 0.30612 (9) | 0.0284 (4) | |
H21 | 0.3871 | 0.4486 | 0.3110 | 0.034* | |
C22 | 0.33883 (14) | 0.51792 (8) | 0.35052 (8) | 0.0281 (4) | |
H22 | 0.3293 | 0.4994 | 0.3856 | 0.034* | |
C23 | 0.31758 (15) | 0.57575 (8) | 0.34327 (8) | 0.0295 (4) | |
H23 | 0.2925 | 0.5956 | 0.3730 | 0.035* | |
C24 | 0.33366 (14) | 0.60402 (7) | 0.29172 (8) | 0.0245 (3) | |
H24 | 0.3200 | 0.6429 | 0.2870 | 0.029* | |
C25 | 0.53233 (12) | 0.63346 (6) | 0.20274 (7) | 0.0177 (3) | |
C26 | 0.59058 (14) | 0.63146 (7) | 0.26262 (8) | 0.0248 (3) | |
H26 | 0.5609 | 0.6173 | 0.2936 | 0.030* | |
C27 | 0.69342 (15) | 0.65077 (8) | 0.27597 (9) | 0.0323 (4) | |
H27 | 0.7324 | 0.6492 | 0.3159 | 0.039* | |
C28 | 0.73775 (14) | 0.67228 (7) | 0.23021 (10) | 0.0313 (4) | |
H28 | 0.8064 | 0.6852 | 0.2394 | 0.038* | |
C29 | 0.68018 (14) | 0.67461 (8) | 0.17077 (9) | 0.0316 (4) | |
H29 | 0.7101 | 0.6892 | 0.1400 | 0.038* | |
C30 | 0.57793 (13) | 0.65526 (8) | 0.15683 (8) | 0.0265 (4) | |
H30 | 0.5396 | 0.6568 | 0.1167 | 0.032* | |
C31 | 0.38066 (12) | 0.56460 (6) | 0.11916 (7) | 0.0176 (3) | |
C32 | 0.45889 (14) | 0.52602 (7) | 0.11326 (8) | 0.0245 (3) | |
H32 | 0.5221 | 0.5261 | 0.1418 | 0.029* | |
C33 | 0.44260 (16) | 0.48772 (7) | 0.06509 (8) | 0.0297 (4) | |
H33 | 0.4946 | 0.4619 | 0.0614 | 0.036* | |
C34 | 0.34874 (16) | 0.48793 (7) | 0.02233 (9) | 0.0314 (4) | |
H34 | 0.3378 | 0.4620 | −0.0099 | 0.038* | |
C35 | 0.27124 (15) | 0.52649 (8) | 0.02720 (8) | 0.0296 (4) | |
H35 | 0.2086 | 0.5268 | −0.0018 | 0.036* | |
C36 | 0.28738 (13) | 0.56493 (7) | 0.07585 (8) | 0.0228 (3) | |
H36 | 0.2354 | 0.5909 | 0.0793 | 0.027* | |
C37 | 0.03751 (12) | 0.62904 (6) | −0.01510 (7) | 0.0168 (3) | |
C38 | −0.02022 (13) | 0.57880 (7) | −0.02908 (8) | 0.0228 (3) | |
H38 | −0.0610 | 0.5654 | −0.0029 | 0.027* | |
C39 | −0.01659 (15) | 0.54880 (7) | −0.08209 (8) | 0.0274 (4) | |
H39 | −0.0543 | 0.5151 | −0.0913 | 0.033* | |
C40 | 0.04327 (15) | 0.56925 (7) | −0.12120 (8) | 0.0280 (4) | |
H40 | 0.0450 | 0.5494 | −0.1569 | 0.034* | |
C41 | 0.10063 (15) | 0.61898 (8) | −0.10747 (8) | 0.0301 (4) | |
H41 | 0.1402 | 0.6325 | −0.1342 | 0.036* | |
C42 | 0.09928 (13) | 0.64854 (7) | −0.05426 (8) | 0.0231 (3) | |
H42 | 0.1394 | 0.6813 | −0.0446 | 0.028* | |
C43 | −0.08512 (12) | 0.71722 (6) | 0.02359 (7) | 0.0181 (3) | |
C44 | −0.13912 (13) | 0.71829 (7) | −0.03740 (8) | 0.0242 (3) | |
H44 | −0.1169 | 0.6956 | −0.0662 | 0.029* | |
C45 | −0.22625 (15) | 0.75333 (8) | −0.05524 (10) | 0.0333 (4) | |
H45 | −0.2617 | 0.7546 | −0.0960 | 0.040* | |
C46 | −0.25970 (15) | 0.78611 (8) | −0.01198 (10) | 0.0367 (5) | |
H46 | −0.3185 | 0.8091 | −0.0238 | 0.044* | |
C47 | −0.20671 (14) | 0.78525 (7) | 0.04878 (10) | 0.0306 (4) | |
H47 | −0.2302 | 0.8075 | 0.0774 | 0.037* | |
C48 | −0.11888 (14) | 0.75132 (6) | 0.06704 (9) | 0.0236 (3) | |
H48 | −0.0827 | 0.7511 | 0.1077 | 0.028* | |
C49 | −0.00030 (12) | 0.63013 (6) | 0.10879 (7) | 0.0171 (3) | |
C50 | 0.07872 (13) | 0.61559 (7) | 0.15891 (7) | 0.0206 (3) | |
H50 | 0.1463 | 0.6289 | 0.1616 | 0.025* | |
C51 | 0.05614 (14) | 0.58098 (7) | 0.20494 (8) | 0.0255 (3) | |
H51 | 0.1090 | 0.5707 | 0.2380 | 0.031* | |
C52 | −0.04470 (15) | 0.56196 (7) | 0.20150 (8) | 0.0263 (4) | |
H52 | −0.0595 | 0.5390 | 0.2324 | 0.032* | |
C53 | −0.12386 (14) | 0.57700 (7) | 0.15201 (8) | 0.0260 (4) | |
H53 | −0.1916 | 0.5642 | 0.1499 | 0.031* | |
C54 | −0.10208 (13) | 0.61099 (7) | 0.10578 (8) | 0.0220 (3) | |
H54 | −0.1552 | 0.6211 | 0.0727 | 0.026* | |
C55 | 0.08684 (11) | 0.88514 (6) | −0.02226 (7) | 0.0153 (3) | |
C56 | 0.03766 (14) | 0.83355 (7) | −0.04283 (8) | 0.0244 (3) | |
H56 | 0.0331 | 0.8047 | −0.0151 | 0.029* | |
C57 | −0.00430 (14) | 0.82559 (7) | −0.10459 (8) | 0.0274 (4) | |
H57 | −0.0367 | 0.7912 | −0.1182 | 0.033* | |
C58 | 0.00170 (14) | 0.86844 (7) | −0.14619 (8) | 0.0247 (3) | |
H58 | −0.0260 | 0.8627 | −0.1876 | 0.030* | |
C59 | 0.04902 (14) | 0.92001 (7) | −0.12606 (8) | 0.0256 (3) | |
H59 | 0.0521 | 0.9491 | −0.1539 | 0.031* | |
C60 | 0.09186 (13) | 0.92817 (7) | −0.06420 (7) | 0.0206 (3) | |
H60 | 0.1241 | 0.9626 | −0.0508 | 0.025* | |
C61 | 0.04332 (12) | 0.90362 (6) | 0.09835 (7) | 0.0155 (3) | |
C62 | −0.05934 (12) | 0.91457 (6) | 0.06838 (8) | 0.0205 (3) | |
H62 | −0.0769 | 0.9163 | 0.0259 | 0.025* | |
C63 | −0.13575 (13) | 0.92292 (7) | 0.10166 (9) | 0.0277 (4) | |
H63 | −0.2042 | 0.9305 | 0.0815 | 0.033* | |
C64 | −0.11018 (15) | 0.92002 (7) | 0.16460 (9) | 0.0316 (4) | |
H64 | −0.1615 | 0.9255 | 0.1868 | 0.038* | |
C65 | −0.00792 (16) | 0.90896 (8) | 0.19497 (9) | 0.0324 (4) | |
H65 | 0.0089 | 0.9069 | 0.2374 | 0.039* | |
C66 | 0.06892 (14) | 0.90099 (7) | 0.16221 (8) | 0.0242 (3) | |
H66 | 0.1374 | 0.8939 | 0.1826 | 0.029* | |
C67 | 0.22135 (11) | 0.95683 (6) | 0.06497 (7) | 0.0147 (3) | |
C68 | 0.32378 (13) | 0.95385 (7) | 0.05655 (7) | 0.0206 (3) | |
H68 | 0.3523 | 0.9188 | 0.0494 | 0.025* | |
C69 | 0.38247 (14) | 1.00326 (7) | 0.05896 (8) | 0.0261 (4) | |
H69 | 0.4506 | 1.0013 | 0.0535 | 0.031* | |
C70 | 0.34042 (14) | 1.05571 (7) | 0.06941 (8) | 0.0261 (4) | |
H70 | 0.3804 | 1.0887 | 0.0708 | 0.031* | |
C71 | 0.23919 (14) | 1.05910 (7) | 0.07774 (8) | 0.0234 (3) | |
H71 | 0.2110 | 1.0943 | 0.0845 | 0.028* | |
C72 | 0.17945 (12) | 1.00961 (6) | 0.07598 (7) | 0.0184 (3) | |
H72 | 0.1118 | 1.0118 | 0.0821 | 0.022* | |
C73 | 0.49745 (12) | 0.83872 (6) | 0.08426 (7) | 0.0177 (3) | |
C75 | 0.08644 (12) | 0.76321 (7) | 0.21453 (7) | 0.0192 (3) | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Nd | 0.01001 (4) | 0.00952 (3) | 0.01204 (4) | 0.00062 (2) | 0.00161 (3) | 0.00069 (3) |
N1 | 0.0192 (7) | 0.0278 (7) | 0.0235 (7) | −0.0037 (5) | 0.0058 (6) | 0.0002 (6) |
N3 | 0.0182 (7) | 0.0272 (7) | 0.0195 (7) | 0.0011 (5) | 0.0046 (5) | −0.0002 (5) |
O1 | 0.0158 (5) | 0.0236 (5) | 0.0162 (5) | −0.0025 (4) | 0.0015 (4) | −0.0050 (4) |
O2 | 0.0174 (5) | 0.0125 (4) | 0.0172 (5) | 0.0028 (4) | 0.0026 (4) | 0.0024 (4) |
O3 | 0.0151 (5) | 0.0188 (5) | 0.0189 (5) | −0.0042 (4) | 0.0014 (4) | −0.0010 (4) |
O4 | 0.0165 (5) | 0.0135 (5) | 0.0234 (6) | 0.0039 (4) | 0.0032 (4) | 0.0046 (4) |
P1 | 0.01208 (17) | 0.01599 (16) | 0.01341 (17) | −0.00023 (13) | 0.00113 (14) | −0.00170 (13) |
P2 | 0.01547 (18) | 0.01167 (15) | 0.01503 (18) | 0.00249 (13) | 0.00243 (14) | 0.00251 (13) |
P3 | 0.01308 (17) | 0.01317 (16) | 0.01603 (18) | −0.00181 (13) | 0.00230 (14) | −0.00095 (13) |
P4 | 0.01311 (17) | 0.01097 (15) | 0.01461 (17) | 0.00163 (12) | 0.00283 (14) | 0.00235 (13) |
S1 | 0.0246 (2) | 0.02281 (19) | 0.0419 (3) | −0.01022 (16) | 0.02019 (19) | −0.01084 (18) |
S3 | 0.0225 (2) | 0.0392 (2) | 0.0339 (2) | 0.00105 (18) | 0.01702 (19) | 0.00645 (19) |
N2 | 0.0291 (8) | 0.0221 (6) | 0.0204 (7) | −0.0010 (5) | 0.0085 (6) | −0.0021 (5) |
C74 | 0.0339 (16) | 0.0175 (10) | 0.0152 (9) | 0.0000 (9) | 0.0063 (12) | −0.0003 (7) |
S2 | 0.0580 (6) | 0.0387 (3) | 0.0264 (3) | 0.0255 (3) | 0.0217 (3) | 0.0027 (2) |
N2A | 0.0291 (8) | 0.0221 (6) | 0.0204 (7) | −0.0010 (5) | 0.0085 (6) | −0.0021 (5) |
C74A | 0.0339 (16) | 0.0175 (10) | 0.0152 (9) | 0.0000 (9) | 0.0063 (12) | −0.0003 (7) |
S2A | 0.0580 (6) | 0.0387 (3) | 0.0264 (3) | 0.0255 (3) | 0.0217 (3) | 0.0027 (2) |
C1 | 0.0192 (7) | 0.0160 (6) | 0.0163 (7) | −0.0006 (5) | 0.0027 (6) | −0.0020 (5) |
C2 | 0.0213 (8) | 0.0314 (9) | 0.0280 (9) | 0.0028 (7) | 0.0026 (7) | 0.0081 (7) |
C3 | 0.0335 (10) | 0.0344 (9) | 0.0281 (10) | 0.0046 (8) | 0.0019 (8) | 0.0118 (8) |
C4 | 0.0414 (11) | 0.0246 (8) | 0.0198 (8) | −0.0059 (7) | 0.0103 (8) | 0.0009 (6) |
C5 | 0.0269 (9) | 0.0276 (8) | 0.0256 (9) | −0.0078 (7) | 0.0117 (7) | −0.0038 (7) |
C6 | 0.0212 (8) | 0.0244 (7) | 0.0188 (8) | −0.0014 (6) | 0.0035 (6) | −0.0024 (6) |
C7 | 0.0133 (7) | 0.0168 (6) | 0.0191 (7) | 0.0003 (5) | 0.0010 (6) | 0.0004 (5) |
C8 | 0.0194 (8) | 0.0256 (8) | 0.0197 (8) | −0.0023 (6) | 0.0019 (6) | −0.0020 (6) |
C9 | 0.0217 (9) | 0.0298 (9) | 0.0274 (9) | −0.0073 (7) | −0.0036 (7) | −0.0006 (7) |
C10 | 0.0132 (8) | 0.0327 (9) | 0.0384 (10) | −0.0036 (6) | 0.0009 (7) | 0.0060 (8) |
C11 | 0.0187 (8) | 0.0367 (9) | 0.0366 (10) | 0.0015 (7) | 0.0108 (7) | −0.0013 (8) |
C12 | 0.0190 (8) | 0.0267 (8) | 0.0260 (9) | 0.0006 (6) | 0.0047 (7) | −0.0053 (7) |
C13 | 0.0118 (7) | 0.0175 (6) | 0.0180 (7) | 0.0002 (5) | 0.0008 (5) | −0.0002 (5) |
C14 | 0.0250 (8) | 0.0203 (7) | 0.0238 (8) | 0.0010 (6) | 0.0111 (7) | 0.0008 (6) |
C15 | 0.0305 (9) | 0.0209 (8) | 0.0360 (10) | 0.0032 (7) | 0.0174 (8) | −0.0024 (7) |
C16 | 0.0191 (8) | 0.0174 (7) | 0.0351 (10) | 0.0027 (6) | 0.0041 (7) | −0.0004 (6) |
C17 | 0.0242 (8) | 0.0207 (7) | 0.0208 (8) | 0.0010 (6) | −0.0019 (6) | 0.0037 (6) |
C18 | 0.0224 (8) | 0.0221 (7) | 0.0176 (8) | 0.0017 (6) | 0.0025 (6) | −0.0003 (6) |
C19 | 0.0170 (7) | 0.0143 (6) | 0.0190 (7) | 0.0008 (5) | 0.0017 (6) | 0.0040 (5) |
C20 | 0.0275 (9) | 0.0170 (7) | 0.0274 (9) | 0.0042 (6) | 0.0085 (7) | 0.0049 (6) |
C21 | 0.0334 (10) | 0.0198 (7) | 0.0334 (10) | 0.0021 (7) | 0.0102 (8) | 0.0110 (7) |
C22 | 0.0318 (10) | 0.0283 (8) | 0.0243 (9) | −0.0058 (7) | 0.0066 (7) | 0.0105 (7) |
C23 | 0.0396 (11) | 0.0283 (9) | 0.0241 (9) | −0.0046 (7) | 0.0142 (8) | 0.0003 (7) |
C24 | 0.0339 (9) | 0.0168 (7) | 0.0248 (9) | −0.0007 (6) | 0.0108 (7) | 0.0022 (6) |
C25 | 0.0164 (7) | 0.0155 (6) | 0.0204 (8) | 0.0024 (5) | 0.0021 (6) | 0.0011 (6) |
C26 | 0.0253 (9) | 0.0238 (8) | 0.0234 (8) | −0.0033 (6) | 0.0011 (7) | 0.0040 (6) |
C27 | 0.0262 (9) | 0.0309 (9) | 0.0334 (10) | −0.0040 (7) | −0.0075 (8) | 0.0035 (8) |
C28 | 0.0167 (8) | 0.0253 (8) | 0.0493 (12) | −0.0005 (6) | 0.0017 (8) | 0.0016 (8) |
C29 | 0.0231 (9) | 0.0340 (9) | 0.0404 (11) | 0.0000 (7) | 0.0126 (8) | 0.0059 (8) |
C30 | 0.0217 (8) | 0.0326 (9) | 0.0252 (9) | 0.0013 (7) | 0.0055 (7) | 0.0051 (7) |
C31 | 0.0224 (8) | 0.0124 (6) | 0.0183 (7) | 0.0021 (5) | 0.0051 (6) | 0.0005 (5) |
C32 | 0.0274 (9) | 0.0219 (7) | 0.0246 (8) | 0.0078 (6) | 0.0063 (7) | 0.0014 (6) |
C33 | 0.0423 (11) | 0.0210 (8) | 0.0285 (9) | 0.0106 (7) | 0.0138 (8) | −0.0012 (7) |
C34 | 0.0485 (12) | 0.0211 (8) | 0.0259 (9) | 0.0006 (7) | 0.0110 (8) | −0.0072 (7) |
C35 | 0.0352 (10) | 0.0272 (8) | 0.0235 (9) | −0.0006 (7) | −0.0001 (7) | −0.0045 (7) |
C36 | 0.0242 (8) | 0.0196 (7) | 0.0232 (8) | 0.0036 (6) | 0.0021 (7) | −0.0026 (6) |
C37 | 0.0173 (7) | 0.0155 (6) | 0.0165 (7) | 0.0024 (5) | 0.0015 (6) | −0.0012 (5) |
C38 | 0.0257 (8) | 0.0176 (7) | 0.0242 (8) | −0.0017 (6) | 0.0035 (7) | −0.0014 (6) |
C39 | 0.0347 (10) | 0.0190 (7) | 0.0247 (9) | 0.0009 (7) | −0.0019 (7) | −0.0048 (6) |
C40 | 0.0403 (10) | 0.0248 (8) | 0.0175 (8) | 0.0104 (7) | 0.0032 (7) | −0.0043 (6) |
C41 | 0.0358 (10) | 0.0321 (9) | 0.0250 (9) | 0.0022 (8) | 0.0123 (8) | −0.0015 (7) |
C42 | 0.0240 (8) | 0.0233 (7) | 0.0232 (8) | 0.0003 (6) | 0.0075 (7) | −0.0013 (6) |
C43 | 0.0140 (7) | 0.0135 (6) | 0.0260 (8) | −0.0015 (5) | 0.0027 (6) | −0.0007 (6) |
C44 | 0.0195 (8) | 0.0235 (8) | 0.0271 (9) | 0.0014 (6) | 0.0000 (7) | −0.0021 (6) |
C45 | 0.0230 (9) | 0.0332 (10) | 0.0379 (11) | 0.0051 (7) | −0.0060 (8) | 0.0034 (8) |
C46 | 0.0224 (9) | 0.0257 (9) | 0.0575 (13) | 0.0078 (7) | −0.0012 (9) | −0.0019 (9) |
C47 | 0.0246 (9) | 0.0207 (8) | 0.0469 (11) | 0.0034 (6) | 0.0085 (8) | −0.0094 (8) |
C48 | 0.0217 (8) | 0.0195 (7) | 0.0295 (9) | −0.0002 (6) | 0.0055 (7) | −0.0036 (6) |
C49 | 0.0204 (8) | 0.0150 (6) | 0.0169 (7) | −0.0016 (5) | 0.0066 (6) | −0.0014 (5) |
C50 | 0.0210 (8) | 0.0213 (7) | 0.0199 (8) | −0.0030 (6) | 0.0051 (6) | −0.0015 (6) |
C51 | 0.0321 (9) | 0.0269 (8) | 0.0172 (8) | −0.0034 (7) | 0.0047 (7) | −0.0003 (6) |
C52 | 0.0391 (10) | 0.0204 (7) | 0.0231 (8) | −0.0073 (7) | 0.0152 (8) | −0.0009 (6) |
C53 | 0.0263 (9) | 0.0220 (7) | 0.0326 (9) | −0.0077 (6) | 0.0129 (7) | −0.0028 (7) |
C54 | 0.0207 (8) | 0.0205 (7) | 0.0250 (8) | −0.0043 (6) | 0.0053 (6) | −0.0008 (6) |
C55 | 0.0148 (7) | 0.0155 (6) | 0.0163 (7) | 0.0017 (5) | 0.0052 (6) | 0.0001 (5) |
C56 | 0.0327 (9) | 0.0204 (7) | 0.0203 (8) | −0.0075 (6) | 0.0064 (7) | 0.0002 (6) |
C57 | 0.0333 (10) | 0.0261 (8) | 0.0228 (8) | −0.0084 (7) | 0.0060 (7) | −0.0056 (7) |
C58 | 0.0266 (9) | 0.0316 (8) | 0.0154 (8) | −0.0019 (7) | 0.0038 (7) | −0.0035 (6) |
C59 | 0.0326 (9) | 0.0263 (8) | 0.0175 (8) | −0.0009 (7) | 0.0049 (7) | 0.0038 (6) |
C60 | 0.0255 (8) | 0.0172 (7) | 0.0184 (8) | −0.0005 (6) | 0.0030 (6) | 0.0016 (6) |
C61 | 0.0173 (7) | 0.0114 (6) | 0.0186 (7) | −0.0006 (5) | 0.0056 (6) | 0.0015 (5) |
C62 | 0.0178 (8) | 0.0198 (7) | 0.0239 (8) | 0.0001 (6) | 0.0045 (6) | 0.0003 (6) |
C63 | 0.0177 (8) | 0.0239 (8) | 0.0431 (11) | −0.0007 (6) | 0.0103 (7) | −0.0012 (7) |
C64 | 0.0356 (10) | 0.0237 (8) | 0.0441 (11) | 0.0017 (7) | 0.0273 (9) | 0.0007 (8) |
C65 | 0.0463 (12) | 0.0316 (9) | 0.0242 (9) | 0.0074 (8) | 0.0182 (8) | 0.0045 (7) |
C66 | 0.0276 (9) | 0.0263 (8) | 0.0186 (8) | 0.0066 (6) | 0.0048 (7) | 0.0026 (6) |
C67 | 0.0157 (7) | 0.0146 (6) | 0.0132 (7) | −0.0002 (5) | 0.0017 (5) | 0.0026 (5) |
C68 | 0.0198 (8) | 0.0195 (7) | 0.0228 (8) | 0.0004 (6) | 0.0058 (6) | 0.0015 (6) |
C69 | 0.0217 (8) | 0.0283 (8) | 0.0289 (9) | −0.0062 (6) | 0.0071 (7) | 0.0034 (7) |
C70 | 0.0316 (9) | 0.0209 (7) | 0.0236 (8) | −0.0108 (7) | 0.0015 (7) | 0.0036 (6) |
C71 | 0.0317 (9) | 0.0147 (7) | 0.0206 (8) | −0.0009 (6) | −0.0013 (7) | 0.0007 (6) |
C72 | 0.0193 (7) | 0.0155 (6) | 0.0187 (7) | 0.0018 (5) | 0.0007 (6) | 0.0005 (5) |
C73 | 0.0143 (7) | 0.0212 (7) | 0.0184 (7) | −0.0006 (5) | 0.0052 (6) | −0.0053 (6) |
C75 | 0.0175 (7) | 0.0219 (7) | 0.0176 (7) | −0.0004 (6) | 0.0022 (6) | 0.0001 (6) |
Geometric parameters (Å, º) top
Nd—N1 | 2.5230 (14) | C34—C35 | 1.383 (3) |
Nd—N3 | 2.5144 (14) | C34—H34 | 0.9300 |
Nd—O1 | 2.3508 (11) | C35—C36 | 1.394 (2) |
Nd—O4 | 2.3649 (10) | C35—H35 | 0.9300 |
Nd—O2 | 2.3767 (10) | C36—H36 | 0.9300 |
Nd—O3 | 2.4075 (10) | C37—C42 | 1.396 (2) |
Nd—N2 | 2.4730 (14) | C37—C38 | 1.398 (2) |
O1—P1 | 1.4992 (11) | C37—P3 | 1.7999 (15) |
O2—P2 | 1.5043 (10) | C38—C39 | 1.390 (2) |
O3—P3 | 1.4968 (11) | C38—H38 | 0.9300 |
O4—P4 | 1.5024 (10) | C39—C40 | 1.385 (3) |
N2—C74 | 1.175 (2) | C39—H39 | 0.9300 |
C74—S2 | 1.629 (2) | C40—C41 | 1.385 (3) |
C74A—S2A | 1.569 (13) | C40—H40 | 0.9300 |
C1—C2 | 1.393 (2) | C41—C42 | 1.383 (2) |
C1—C6 | 1.396 (2) | C41—H41 | 0.9300 |
C1—P1 | 1.7879 (16) | C42—H42 | 0.9300 |
C2—C3 | 1.387 (3) | C43—C44 | 1.395 (2) |
C2—H2 | 0.9300 | C43—C48 | 1.404 (2) |
C3—C4 | 1.371 (3) | C43—P3 | 1.7926 (15) |
C3—H3 | 0.9300 | C44—C45 | 1.393 (2) |
C4—C5 | 1.391 (3) | C44—H44 | 0.9300 |
C4—H4 | 0.9300 | C45—C46 | 1.382 (3) |
C5—C6 | 1.386 (2) | C45—H45 | 0.9300 |
C5—H5 | 0.9300 | C46—C47 | 1.387 (3) |
C6—H6 | 0.9300 | C46—H46 | 0.9300 |
C7—C12 | 1.389 (2) | C47—C48 | 1.386 (2) |
C7—C8 | 1.401 (2) | C47—H47 | 0.9300 |
C7—P1 | 1.7967 (15) | C48—H48 | 0.9300 |
C8—C9 | 1.388 (2) | C49—C50 | 1.394 (2) |
C8—H8 | 0.9300 | C49—C54 | 1.397 (2) |
C9—C10 | 1.385 (3) | C49—P3 | 1.7971 (15) |
C9—H9 | 0.9300 | C50—C51 | 1.394 (2) |
C10—C11 | 1.384 (3) | C50—H50 | 0.9300 |
C10—H10 | 0.9300 | C51—C52 | 1.383 (2) |
C11—C12 | 1.391 (2) | C51—H51 | 0.9300 |
C11—H11 | 0.9300 | C52—C53 | 1.389 (3) |
C12—H12 | 0.9300 | C52—H52 | 0.9300 |
C13—C14 | 1.388 (2) | C53—C54 | 1.385 (2) |
C13—C18 | 1.402 (2) | C53—H53 | 0.9300 |
C13—P1 | 1.8024 (15) | C54—H54 | 0.9300 |
C14—C15 | 1.393 (2) | C55—C60 | 1.390 (2) |
C14—H14 | 0.9300 | C55—C56 | 1.400 (2) |
C15—C16 | 1.389 (2) | C55—P4 | 1.7975 (16) |
C15—H15 | 0.9300 | C56—C57 | 1.386 (2) |
C16—C17 | 1.388 (2) | C56—H56 | 0.9300 |
C16—H16 | 0.9300 | C57—C58 | 1.384 (2) |
C17—C18 | 1.388 (2) | C57—H57 | 0.9300 |
C17—H17 | 0.9300 | C58—C59 | 1.388 (2) |
C18—H18 | 0.9300 | C58—H58 | 0.9300 |
C19—C24 | 1.394 (2) | C59—C60 | 1.390 (2) |
C19—C20 | 1.399 (2) | C59—H59 | 0.9300 |
C19—P2 | 1.7959 (15) | C60—H60 | 0.9300 |
C20—C21 | 1.386 (2) | C61—C62 | 1.392 (2) |
C20—H20 | 0.9300 | C61—C66 | 1.398 (2) |
C21—C22 | 1.383 (3) | C61—P4 | 1.7897 (15) |
C21—H21 | 0.9300 | C62—C63 | 1.389 (2) |
C22—C23 | 1.385 (2) | C62—H62 | 0.9300 |
C22—H22 | 0.9300 | C63—C64 | 1.378 (3) |
C23—C24 | 1.387 (2) | C63—H63 | 0.9300 |
C23—H23 | 0.9300 | C64—C65 | 1.390 (3) |
C24—H24 | 0.9300 | C64—H64 | 0.9300 |
C25—C26 | 1.392 (2) | C65—C66 | 1.384 (2) |
C25—C30 | 1.396 (2) | C65—H65 | 0.9300 |
C25—P2 | 1.8003 (16) | C66—H66 | 0.9300 |
C26—C27 | 1.393 (2) | C67—C72 | 1.397 (2) |
C26—H26 | 0.9300 | C67—C68 | 1.400 (2) |
C27—C28 | 1.381 (3) | C67—P4 | 1.7952 (15) |
C27—H27 | 0.9300 | C68—C69 | 1.385 (2) |
C28—C29 | 1.381 (3) | C68—H68 | 0.9300 |
C28—H28 | 0.9300 | C69—C70 | 1.388 (2) |
C29—C30 | 1.386 (2) | C69—H69 | 0.9300 |
C29—H29 | 0.9300 | C70—C71 | 1.384 (3) |
C30—H30 | 0.9300 | C70—H70 | 0.9300 |
C31—C36 | 1.386 (2) | C71—C72 | 1.395 (2) |
C31—C32 | 1.396 (2) | C71—H71 | 0.9300 |
C31—P2 | 1.7951 (15) | C72—H72 | 0.9300 |
C32—C33 | 1.384 (2) | C73—N1 | 1.162 (2) |
C32—H32 | 0.9300 | C73—S1 | 1.6361 (16) |
C33—C34 | 1.385 (3) | C75—N3 | 1.166 (2) |
C33—H33 | 0.9300 | C75—S3 | 1.6353 (17) |
| | | |
O1—Nd—O4 | 103.45 (4) | C29—C28—C27 | 120.02 (17) |
O1—Nd—O2 | 79.30 (4) | C29—C28—H28 | 120.0 |
O4—Nd—O2 | 168.13 (4) | C27—C28—H28 | 120.0 |
O1—Nd—O3 | 148.61 (4) | C28—C29—C30 | 120.18 (18) |
O4—Nd—O3 | 87.36 (4) | C28—C29—H29 | 119.9 |
O2—Nd—O3 | 84.72 (4) | C30—C29—H29 | 119.9 |
O1—Nd—N2 | 125.77 (4) | C29—C30—C25 | 120.27 (17) |
O4—Nd—N2 | 107.50 (4) | C29—C30—H30 | 119.9 |
O2—Nd—N2 | 79.20 (4) | C25—C30—H30 | 119.9 |
O3—Nd—N2 | 76.49 (4) | C36—C31—C32 | 119.53 (15) |
O1—Nd—N3 | 78.91 (4) | C36—C31—P2 | 119.21 (12) |
O4—Nd—N3 | 82.34 (4) | C32—C31—P2 | 121.24 (13) |
O2—Nd—N3 | 86.93 (4) | C33—C32—C31 | 120.16 (17) |
O3—Nd—N3 | 73.38 (4) | C33—C32—H32 | 119.9 |
N2—Nd—N3 | 147.80 (5) | C31—C32—H32 | 119.9 |
O1—Nd—N1 | 72.61 (4) | C32—C33—C34 | 119.96 (16) |
O4—Nd—N1 | 75.91 (4) | C32—C33—H33 | 120.0 |
O2—Nd—N1 | 115.77 (4) | C34—C33—H33 | 120.0 |
O3—Nd—N1 | 138.75 (4) | C35—C34—C33 | 120.40 (16) |
N2—Nd—N1 | 73.27 (5) | C35—C34—H34 | 119.8 |
N3—Nd—N1 | 138.57 (5) | C33—C34—H34 | 119.8 |
P1—O1—Nd | 159.36 (7) | C34—C35—C36 | 119.70 (17) |
P2—O2—Nd | 150.26 (6) | C34—C35—H35 | 120.2 |
P3—O3—Nd | 167.22 (7) | C36—C35—H35 | 120.2 |
P4—O4—Nd | 169.53 (7) | C31—C36—C35 | 120.24 (16) |
O1—P1—C1 | 112.10 (7) | C31—C36—H36 | 119.9 |
O1—P1—C7 | 110.50 (7) | C35—C36—H36 | 119.9 |
C1—P1—C7 | 110.73 (7) | C42—C37—C38 | 119.73 (15) |
O1—P1—C13 | 110.95 (7) | C42—C37—P3 | 117.15 (11) |
C1—P1—C13 | 108.57 (7) | C38—C37—P3 | 122.94 (12) |
C7—P1—C13 | 103.67 (7) | C39—C38—C37 | 119.91 (16) |
O2—P2—C31 | 111.31 (7) | C39—C38—H38 | 120.0 |
O2—P2—C19 | 110.16 (7) | C37—C38—H38 | 120.0 |
C31—P2—C19 | 108.07 (7) | C40—C39—C38 | 119.79 (16) |
O2—P2—C25 | 112.14 (6) | C40—C39—H39 | 120.1 |
C31—P2—C25 | 107.82 (7) | C38—C39—H39 | 120.1 |
C19—P2—C25 | 107.17 (7) | C39—C40—C41 | 120.45 (16) |
O3—P3—C43 | 113.04 (7) | C39—C40—H40 | 119.8 |
O3—P3—C49 | 113.22 (7) | C41—C40—H40 | 119.8 |
C43—P3—C49 | 105.06 (7) | C42—C41—C40 | 120.26 (17) |
O3—P3—C37 | 110.33 (7) | C42—C41—H41 | 119.9 |
C43—P3—C37 | 105.92 (7) | C40—C41—H41 | 119.9 |
C49—P3—C37 | 108.87 (7) | C41—C42—C37 | 119.83 (16) |
O4—P4—C61 | 111.75 (7) | C41—C42—H42 | 120.1 |
O4—P4—C67 | 112.07 (7) | C37—C42—H42 | 120.1 |
C61—P4—C67 | 107.35 (7) | C44—C43—C48 | 119.97 (15) |
O4—P4—C55 | 110.59 (7) | C44—C43—P3 | 121.89 (12) |
C61—P4—C55 | 108.71 (7) | C48—C43—P3 | 118.14 (13) |
C67—P4—C55 | 106.14 (7) | C45—C44—C43 | 120.04 (17) |
C74—N2—Nd | 154.93 (17) | C45—C44—H44 | 120.0 |
C73—N1—Nd | 171.79 (13) | C43—C44—H44 | 120.0 |
C75—N3—Nd | 170.74 (13) | C46—C45—C44 | 119.55 (19) |
N2—C74—S2 | 178.0 (3) | C46—C45—H45 | 120.2 |
N1—C73—S1 | 178.05 (16) | C44—C45—H45 | 120.2 |
N3—C75—S3 | 178.80 (16) | C45—C46—C47 | 120.85 (17) |
C2—C1—C6 | 119.03 (15) | C45—C46—H46 | 119.6 |
C2—C1—P1 | 122.79 (13) | C47—C46—H46 | 119.6 |
C6—C1—P1 | 118.10 (12) | C46—C47—C48 | 120.26 (17) |
C3—C2—C1 | 120.09 (17) | C46—C47—H47 | 119.9 |
C3—C2—H2 | 120.0 | C48—C47—H47 | 119.9 |
C1—C2—H2 | 120.0 | C47—C48—C43 | 119.33 (17) |
C4—C3—C2 | 120.60 (17) | C47—C48—H48 | 120.3 |
C4—C3—H3 | 119.7 | C43—C48—H48 | 120.3 |
C2—C3—H3 | 119.7 | C50—C49—C54 | 119.69 (14) |
C3—C4—C5 | 120.06 (16) | C50—C49—P3 | 120.01 (12) |
C3—C4—H4 | 120.0 | C54—C49—P3 | 120.29 (12) |
C5—C4—H4 | 120.0 | C51—C50—C49 | 119.82 (15) |
C6—C5—C4 | 119.78 (17) | C51—C50—H50 | 120.1 |
C6—C5—H5 | 120.1 | C49—C50—H50 | 120.1 |
C4—C5—H5 | 120.1 | C52—C51—C50 | 120.15 (16) |
C5—C6—C1 | 120.43 (16) | C52—C51—H51 | 119.9 |
C5—C6—H6 | 119.8 | C50—C51—H51 | 119.9 |
C1—C6—H6 | 119.8 | C51—C52—C53 | 120.16 (16) |
C12—C7—C8 | 119.99 (15) | C51—C52—H52 | 119.9 |
C12—C7—P1 | 119.21 (12) | C53—C52—H52 | 119.9 |
C8—C7—P1 | 120.52 (12) | C54—C53—C52 | 120.14 (16) |
C9—C8—C7 | 119.64 (16) | C54—C53—H53 | 119.9 |
C9—C8—H8 | 120.2 | C52—C53—H53 | 119.9 |
C7—C8—H8 | 120.2 | C53—C54—C49 | 120.03 (16) |
C10—C9—C8 | 120.22 (16) | C53—C54—H54 | 120.0 |
C10—C9—H9 | 119.9 | C49—C54—H54 | 120.0 |
C8—C9—H9 | 119.9 | C60—C55—C56 | 119.35 (14) |
C11—C10—C9 | 120.15 (16) | C60—C55—P4 | 122.11 (12) |
C11—C10—H10 | 119.9 | C56—C55—P4 | 118.51 (12) |
C9—C10—H10 | 119.9 | C57—C56—C55 | 119.93 (15) |
C10—C11—C12 | 120.29 (17) | C57—C56—H56 | 120.0 |
C10—C11—H11 | 119.9 | C55—C56—H56 | 120.0 |
C12—C11—H11 | 119.9 | C58—C57—C56 | 120.44 (16) |
C7—C12—C11 | 119.70 (16) | C58—C57—H57 | 119.8 |
C7—C12—H12 | 120.1 | C56—C57—H57 | 119.8 |
C11—C12—H12 | 120.1 | C57—C58—C59 | 119.99 (16) |
C14—C13—C18 | 119.81 (14) | C57—C58—H58 | 120.0 |
C14—C13—P1 | 123.38 (12) | C59—C58—H58 | 120.0 |
C18—C13—P1 | 116.63 (12) | C58—C59—C60 | 119.89 (15) |
C13—C14—C15 | 119.84 (16) | C58—C59—H59 | 120.1 |
C13—C14—H14 | 120.1 | C60—C59—H59 | 120.1 |
C15—C14—H14 | 120.1 | C55—C60—C59 | 120.40 (15) |
C16—C15—C14 | 120.20 (16) | C55—C60—H60 | 119.8 |
C16—C15—H15 | 119.9 | C59—C60—H60 | 119.8 |
C14—C15—H15 | 119.9 | C62—C61—C66 | 119.50 (15) |
C17—C16—C15 | 120.15 (15) | C62—C61—P4 | 122.14 (12) |
C17—C16—H16 | 119.9 | C66—C61—P4 | 118.36 (12) |
C15—C16—H16 | 119.9 | C63—C62—C61 | 120.25 (16) |
C16—C17—C18 | 119.92 (15) | C63—C62—H62 | 119.9 |
C16—C17—H17 | 120.0 | C61—C62—H62 | 119.9 |
C18—C17—H17 | 120.0 | C64—C63—C62 | 120.01 (17) |
C17—C18—C13 | 120.05 (15) | C64—C63—H63 | 120.0 |
C17—C18—H18 | 120.0 | C62—C63—H63 | 120.0 |
C13—C18—H18 | 120.0 | C63—C64—C65 | 120.18 (16) |
C24—C19—C20 | 119.66 (14) | C63—C64—H64 | 119.9 |
C24—C19—P2 | 118.57 (11) | C65—C64—H64 | 119.9 |
C20—C19—P2 | 121.72 (12) | C66—C65—C64 | 120.23 (17) |
C21—C20—C19 | 120.12 (16) | C66—C65—H65 | 119.9 |
C21—C20—H20 | 119.9 | C64—C65—H65 | 119.9 |
C19—C20—H20 | 119.9 | C65—C66—C61 | 119.83 (16) |
C22—C21—C20 | 119.74 (15) | C65—C66—H66 | 120.1 |
C22—C21—H21 | 120.1 | C61—C66—H66 | 120.1 |
C20—C21—H21 | 120.1 | C72—C67—C68 | 119.67 (14) |
C21—C22—C23 | 120.61 (16) | C72—C67—P4 | 121.55 (12) |
C21—C22—H22 | 119.7 | C68—C67—P4 | 118.72 (11) |
C23—C22—H22 | 119.7 | C69—C68—C67 | 119.71 (15) |
C22—C23—C24 | 120.07 (17) | C69—C68—H68 | 120.1 |
C22—C23—H23 | 120.0 | C67—C68—H68 | 120.1 |
C24—C23—H23 | 120.0 | C68—C69—C70 | 120.53 (16) |
C23—C24—C19 | 119.79 (15) | C68—C69—H69 | 119.7 |
C23—C24—H24 | 120.1 | C70—C69—H69 | 119.7 |
C19—C24—H24 | 120.1 | C71—C70—C69 | 120.19 (15) |
C26—C25—C30 | 119.30 (15) | C71—C70—H70 | 119.9 |
C26—C25—P2 | 122.12 (13) | C69—C70—H70 | 119.9 |
C30—C25—P2 | 118.48 (12) | C70—C71—C72 | 119.91 (15) |
C25—C26—C27 | 119.86 (17) | C70—C71—H71 | 120.0 |
C25—C26—H26 | 120.1 | C72—C71—H71 | 120.0 |
C27—C26—H26 | 120.1 | C71—C72—C67 | 119.99 (15) |
C28—C27—C26 | 120.36 (17) | C71—C72—H72 | 120.0 |
C28—C27—H27 | 119.8 | C67—C72—H72 | 120.0 |
C26—C27—H27 | 119.8 | | |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
C33—H33···S2i | 0.93 | 2.74 | 3.4952 (19) | 140 |
C50—H50···O2 | 0.93 | 2.46 | 3.385 (2) | 180 |
Symmetry code: (i) −x+1, −y+1, −z. |