Triiso­thio­cyanato­tetrakis­(tri­phenyl­phosphine oxide)­neodymium(III)

Feazell, R.P.; Gary, J.B.; Kautz, J.A.; Klausmeyer, K.K.; Wong, C.W.; Zancanella, M.

doi:10.1107/S1600536804006701

Triisothiocyanatotetrakis(triphenylphosphine oxide)neodymium(III)

R. P. Feazell, J. B. Gary, J. A. Kautz, K. K. Klausmeyer, C. W. Wong and M. Zancanella

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.

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Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536804006701/su6089sup1.cif Contains datablocks global, I
	Structure factor file (CIF format) https://doi.org/10.1107/S1600536804006701/su6089Isup2.hkl Contains datablock I

CCDC reference: 239040

checkCIF report

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

Computing details top

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.

(I) top

Crystal data top

[Nd(NCS)₃(C₁₈H₁₅OP)₄]	F(000) = 2924
M_r = 1431.56	D_x = 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	R_int = 0.050
φ and ω scans	θ_max = 30.5°, θ_min = 2.0°
Absorption correction: multi-scan (SADABS; Bruker, 2000)	h = −18→18
T_min = 0.769, T_max = 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(F_o²) + (0.0319P)² + 2.6415P] where P = (F_o² + 2F_c²)/3
20530 reflections	(Δ/σ)_max = 0.001
818 parameters	Δρ_max = 0.88 e Å⁻³
3 restraints	Δρ_min = −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	U_iso*/U_eq	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.

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Triiso­thio­cyanato­tetrakis­(tri­phenyl­phosphine oxide)­neodymium(III)

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Triisothiocyanatotetrakis(triphenylphosphine oxide)neodymium(III)