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The crystal structure of neodymium tetra­kis complex based on bis(N,N-tetra­methylene)(tri­chloro­acetyl)phos­phoric acid tri­amide is reported and discussed.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S2056989023010071/mw2199sup1.cif
Contains datablock I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2056989023010071/mw2199Isup2.hkl
Contains datablock I

CCDC reference: 2309129

Computing details top

Tetrakis{N-[bis(pyrrolidin-1-yl)phosphoryl]acetamidato}bis(propan-2-ol)neodymiumsodium propan-2-ol monosolvate top
Crystal data top
[NaNd(C10H16Cl3N3O2)4(C3H8O)2]·C3H8OZ = 2
Mr = 1737.82F(000) = 1778
Triclinic, P1Dx = 1.565 Mg m3
a = 12.7712 (4) ÅMo Kα radiation, λ = 0.71073 Å
b = 13.6102 (4) ÅCell parameters from 6677 reflections
c = 24.7288 (8) Åθ = 3.3–30.1°
α = 98.301 (3)°µ = 1.29 mm1
β = 97.814 (3)°T = 103 K
γ = 117.051 (3)°Block, colourless
V = 3687.5 (2) Å30.5 × 0.3 × 0.2 mm
Data collection top
Xcalibur, Sapphire3
diffractometer
12181 reflections with I > 2σ(I)
Detector resolution: 16.1827 pixels mm-1Rint = 0.047
ω scansθmax = 26.0°, θmin = 3.1°
Absorption correction: multi-scan
(CrysAlisPro, Agilent, 2014)
h = 1515
Tmin = 0.711, Tmax = 1.000k = 1616
29184 measured reflectionsl = 2930
14464 independent reflections
Refinement top
Refinement on F2Primary atom site location: iterative
Least-squares matrix: fullHydrogen site location: mixed
R[F2 > 2σ(F2)] = 0.047H-atom parameters constrained
wR(F2) = 0.110 w = 1/[σ2(Fo2) + (0.0411P)2 + 3.2978P]
where P = (Fo2 + 2Fc2)/3
S = 1.04(Δ/σ)max = 0.002
14464 reflectionsΔρmax = 1.76 e Å3
877 parametersΔρmin = 1.34 e Å3
87 restraints
Special details top

Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Nd10.49634 (2)0.27520 (2)0.27799 (2)0.01594 (7)
Cl11.03087 (10)0.48921 (11)0.38922 (5)0.0403 (3)
Cl20.90782 (10)0.32199 (10)0.28514 (5)0.0360 (3)
Cl30.98196 (10)0.55767 (10)0.28839 (6)0.0421 (3)
Cl4A0.0187 (3)0.00580 (19)0.34464 (11)0.1293 (17)0.757 (3)
Cl4B0.1629 (9)0.0463 (9)0.3960 (4)0.094 (2)0.243 (3)
Cl5A0.23064 (17)0.1698 (3)0.42076 (7)0.0729 (8)0.757 (3)
Cl5B0.1912 (9)0.2662 (4)0.3961 (4)0.103 (3)0.243 (3)
Cl6A0.0784 (3)0.2221 (3)0.35197 (12)0.0916 (10)0.757 (3)
Cl6B0.0108 (3)0.0943 (7)0.3317 (2)0.0723 (19)0.243 (3)
Cl70.51289 (10)0.14415 (8)0.19092 (5)0.0329 (3)
Cl80.76740 (10)0.01020 (9)0.23771 (6)0.0391 (3)
Cl90.64096 (13)0.04819 (10)0.14551 (6)0.0455 (3)
Cl100.47945 (12)0.26494 (11)0.04654 (5)0.0404 (3)
Cl110.34069 (13)0.36827 (11)0.01198 (5)0.0450 (3)
Cl120.24487 (13)0.12831 (11)0.02834 (6)0.0577 (4)
P10.68858 (9)0.50325 (8)0.39560 (5)0.0199 (2)
P20.19201 (9)0.06061 (8)0.20288 (4)0.0197 (2)
P30.57031 (10)0.09822 (9)0.35435 (5)0.0237 (2)
P40.56916 (9)0.39976 (8)0.15111 (4)0.0170 (2)
Na10.45014 (14)0.12135 (12)0.14265 (7)0.0228 (3)
O10.5723 (2)0.4383 (2)0.35177 (11)0.0190 (6)
O20.7142 (2)0.3698 (2)0.29281 (12)0.0237 (6)
O30.3248 (2)0.1274 (2)0.20604 (11)0.0197 (6)
O40.3203 (2)0.2102 (2)0.32181 (12)0.0249 (6)
O50.5434 (3)0.1933 (2)0.34924 (12)0.0266 (7)
O60.5470 (2)0.1249 (2)0.23225 (12)0.0223 (6)
O70.5357 (2)0.3189 (2)0.18929 (11)0.0179 (6)
O80.4573 (3)0.1925 (2)0.06370 (12)0.0275 (7)
O90.3904 (3)0.3862 (2)0.25091 (13)0.0268 (7)
H90.3972490.4103900.2215070.040*
O100.2997 (3)0.0579 (2)0.10109 (14)0.0401 (8)
H100.2500000.0991040.1189190.060*0.5
H10A0.2362900.0712540.1132990.060*0.5
N10.8054 (3)0.4951 (3)0.38100 (16)0.0246 (8)
N20.6586 (3)0.4606 (3)0.45281 (15)0.0292 (8)
N30.7394 (3)0.6402 (3)0.41128 (16)0.0284 (8)
N40.1428 (3)0.0721 (3)0.25932 (15)0.0252 (8)
N50.1126 (3)0.0863 (3)0.15567 (15)0.0238 (7)
N60.1567 (3)0.0758 (2)0.18312 (15)0.0230 (7)
N70.6067 (3)0.0480 (3)0.30070 (16)0.0267 (8)
N80.4565 (3)0.0133 (3)0.36409 (16)0.0310 (9)
N90.6800 (3)0.1423 (3)0.41036 (16)0.0279 (8)
N100.4694 (3)0.3681 (3)0.09354 (14)0.0189 (7)
N110.6959 (3)0.4136 (3)0.13640 (15)0.0226 (7)
N120.5901 (3)0.5236 (2)0.18370 (14)0.0190 (7)
C10.5453 (4)0.3650 (3)0.45645 (19)0.0286 (10)
H1A0.5127180.3023480.4225330.034*
H1B0.4838260.3889290.4610630.034*
C20.5812 (5)0.3299 (4)0.5076 (2)0.0422 (13)
H2A0.6175290.2806520.4987800.051*
H2B0.5113690.2898570.5240350.051*
C30.6742 (5)0.4442 (5)0.5467 (2)0.0559 (16)
H3A0.7254770.4345540.5769970.067*
H3B0.6346060.4847220.5636100.067*
C40.7488 (5)0.5077 (5)0.5065 (2)0.0456 (13)
H4A0.7814520.5906830.5188670.055*
H4B0.8162800.4915290.5037440.055*
C50.6656 (4)0.6852 (4)0.4342 (2)0.0374 (11)
H5A0.6615990.6757830.4729490.045*
H5B0.5825880.6472050.4104830.045*
C60.7320 (6)0.8091 (4)0.4332 (2)0.0538 (16)
H6A0.7210210.8564290.4638780.065*
H6B0.7038120.8216620.3968370.065*
C70.8625 (6)0.8352 (4)0.4415 (3)0.0573 (17)
H7A0.8983530.8456050.4814060.069*
H7B0.9115940.9041130.4286380.069*
C80.8532 (4)0.7300 (3)0.4052 (2)0.0375 (12)
H8A0.8503560.7354270.3655420.045*
H8B0.9217080.7177550.4190880.045*
C90.7993 (4)0.4347 (3)0.33380 (18)0.0219 (9)
C100.9243 (4)0.4482 (3)0.32560 (19)0.0267 (9)
C110.1571 (4)0.1238 (4)0.1063 (2)0.0342 (11)
H11A0.1747050.0682580.0845520.041*
H11B0.2309910.1987970.1176160.041*
C120.0523 (4)0.1304 (4)0.0724 (2)0.0374 (11)
H12A0.0818050.1906610.0513880.045*
H12B0.0044820.0571090.0456310.045*
C130.0074 (4)0.1582 (4)0.1168 (2)0.0390 (11)
H13A0.0921270.1365530.1002410.047*
H13B0.0369920.2402150.1350580.047*
C140.0013 (4)0.0879 (4)0.1583 (2)0.0342 (11)
H14A0.0012320.1240390.1965160.041*
H14B0.0711860.0103240.1467720.041*
C150.0259 (4)0.1618 (3)0.1704 (2)0.0305 (10)
H15A0.0120150.1780760.1301640.037*
H15B0.0180910.1355450.1934090.037*
C160.0271 (5)0.2651 (4)0.1854 (3)0.0634 (19)
H16A0.0476380.3118260.1972470.076*
H16B0.0332500.3121150.1527760.076*
C170.1322 (5)0.2225 (4)0.2313 (3)0.0565 (16)
H17A0.1630120.2774160.2310420.068*
H17B0.1112580.2097510.2678140.068*
C180.2263 (4)0.1118 (4)0.2221 (2)0.0310 (10)
H18A0.2682150.0541030.2580400.037*
H18B0.2869020.1229010.2049100.037*
C190.2099 (4)0.1389 (3)0.30703 (17)0.0199 (8)
C200.1410 (2)0.13080 (17)0.35323 (11)0.0283 (9)
C210.4217 (4)0.1327 (4)0.3399 (2)0.0388 (12)
H21A0.4930790.1445100.3441130.047*
H21B0.3811180.1558300.2996680.047*
C220.3356 (6)0.1982 (5)0.3742 (3)0.0652 (19)
H22A0.2663560.2683260.3496900.078*
H22B0.3774450.2191440.4033200.078*
C230.2946 (7)0.1226 (5)0.4000 (3)0.082 (3)
H23A0.2718670.1411780.4353860.099*
H23B0.2236680.1296390.3742910.099*
C240.4008 (5)0.0032 (5)0.4115 (3)0.0528 (15)
H24A0.3733290.0539930.4108480.063*
H24B0.4569840.0164480.4479390.063*
C250.7147 (5)0.0603 (4)0.4286 (2)0.0406 (12)
H25A0.7071110.0044950.3957300.049*
H25B0.6628800.0191500.4528380.049*
C260.8459 (5)0.1314 (4)0.4611 (2)0.0433 (13)
H26A0.8585730.1082140.4965500.052*
H26B0.9010130.1234670.4384730.052*
C270.8672 (4)0.2525 (4)0.4730 (2)0.0403 (12)
H27A0.9533100.3075460.4768980.048*
H27B0.8421430.2704160.5076520.048*
C280.7882 (4)0.2537 (4)0.4216 (2)0.0366 (11)
H28A0.7684110.3159560.4295720.044*
H28B0.8278350.2617390.3895250.044*
C290.5903 (4)0.0671 (3)0.25138 (18)0.0218 (9)
C300.6282 (4)0.0005 (3)0.20847 (19)0.0263 (9)
C310.7450 (4)0.3373 (4)0.1459 (2)0.0289 (10)
H31A0.6930240.2606880.1210600.035*
H31B0.7534740.3310760.1854480.035*
C320.8665 (4)0.3943 (4)0.1315 (2)0.0388 (12)
H32A0.8953080.3393480.1212790.047*
H32B0.9273440.4565700.1632550.047*
C330.8409 (5)0.4400 (4)0.0814 (2)0.0411 (13)
H33A0.9151230.5061640.0782370.049*
H33B0.8088900.3807350.0460840.049*
C340.7471 (4)0.4742 (3)0.09373 (19)0.0270 (10)
H34A0.7851270.5573170.1083440.032*
H34B0.6837110.4512840.0594160.032*
C350.6867 (4)0.5840 (3)0.23585 (18)0.0259 (9)
H35A0.7526120.5651270.2343950.031*
H35B0.6541780.5636180.2691200.031*
C360.7320 (4)0.7099 (3)0.23815 (19)0.0305 (10)
H36A0.8197970.7551230.2549340.037*
H36B0.6888480.7392330.2602130.037*
C370.7040 (4)0.7131 (3)0.17651 (19)0.0258 (9)
H37A0.6997260.7827440.1727800.031*
H37B0.7651680.7087000.1571440.031*
C380.5816 (4)0.6081 (3)0.15374 (18)0.0221 (9)
H38A0.5160290.6232680.1621340.026*
H38B0.5668130.5811650.1126390.026*
C390.4400 (4)0.2729 (3)0.05720 (17)0.0210 (8)
C400.3771 (4)0.2606 (3)0.00414 (18)0.0250 (9)
C410.3456 (4)0.4442 (4)0.2866 (2)0.0294 (10)
H410.3529340.4251050.3240280.035*
C420.2144 (5)0.4031 (5)0.2626 (3)0.0495 (14)
H42A0.2043990.4165740.2248850.074*
H42B0.1852720.4441090.2867650.074*
H42C0.1679840.3216290.2606050.074*
C430.4235 (4)0.5717 (4)0.2952 (2)0.0382 (12)
H43A0.5080740.5934820.3100910.057*
H43B0.3968210.6111270.3217380.057*
H43C0.4157070.5927850.2591440.057*
C44A0.2358 (9)0.1163 (8)0.0434 (3)0.041 (3)0.471 (13)
H44A0.1915590.0767840.0297330.050*0.471 (13)
C44B0.2746 (7)0.1499 (6)0.0555 (3)0.028 (2)0.529 (13)
H44B0.2855870.2110730.0690530.033*0.529 (13)
C45A0.1449 (9)0.1910 (13)0.0270 (6)0.054 (4)0.529 (13)
H45A0.1206810.2510050.0067010.081*0.529 (13)
H45B0.1368710.1276740.0163410.081*0.529 (13)
H45C0.0928150.2209590.0528170.081*0.529 (13)
C46A0.3608 (14)0.0959 (16)0.0192 (7)0.037 (4)0.529 (13)
H46A0.3442390.1528850.0145930.055*0.529 (13)
H46B0.4440190.0659020.0402930.055*0.529 (13)
H46C0.3502280.0339230.0084470.055*0.529 (13)
O110.2881 (3)0.4343 (3)0.12862 (16)0.0409 (8)
H110.3304960.4159450.1108080.061*
C470.2591 (4)0.5094 (4)0.1028 (2)0.0424 (12)
H470.3273060.5567290.0864030.051*
C480.2436 (5)0.5860 (5)0.1484 (3)0.0552 (15)
H48A0.1782500.5397040.1652430.083*
H48B0.2236550.6384580.1319490.083*
H48C0.3189420.6293280.1773070.083*
C490.1441 (5)0.4434 (5)0.0567 (3)0.0555 (15)
H49A0.1556680.3949570.0274300.083*
H49B0.1253430.4966350.0404040.083*
H49C0.0772740.3961810.0725480.083*
C46B0.3264 (16)0.105 (2)0.0081 (8)0.038 (5)0.471 (13)
H46D0.3732960.1403230.0213510.057*0.471 (13)
H46E0.3808870.0239890.0112010.057*0.471 (13)
H46F0.2838640.1418440.0312040.057*0.471 (13)
C45B0.1435 (15)0.2385 (9)0.0375 (8)0.061 (5)0.471 (13)
H45D0.1056000.2748960.0023420.091*0.471 (13)
H45E0.0816720.2417100.0577530.091*0.471 (13)
H45F0.1833760.2783230.0531370.091*0.471 (13)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Nd10.01428 (11)0.01414 (10)0.01690 (12)0.00585 (8)0.00157 (9)0.00184 (8)
Cl10.0198 (6)0.0553 (7)0.0386 (7)0.0159 (5)0.0053 (5)0.0091 (6)
Cl20.0272 (6)0.0420 (6)0.0441 (7)0.0220 (5)0.0081 (5)0.0068 (5)
Cl30.0254 (6)0.0456 (7)0.0562 (9)0.0112 (5)0.0144 (6)0.0305 (6)
Cl4A0.128 (2)0.0747 (16)0.0567 (15)0.0577 (15)0.0675 (17)0.0248 (12)
Cl4B0.099 (5)0.178 (6)0.087 (5)0.106 (5)0.063 (4)0.092 (5)
Cl5A0.0359 (11)0.159 (2)0.0184 (9)0.0443 (13)0.0086 (8)0.0151 (12)
Cl5B0.105 (5)0.112 (5)0.066 (4)0.025 (4)0.065 (4)0.005 (4)
Cl6A0.130 (2)0.158 (3)0.0868 (19)0.126 (2)0.0760 (18)0.0730 (19)
Cl6B0.060 (3)0.128 (5)0.054 (4)0.057 (3)0.039 (3)0.030 (3)
Cl70.0335 (6)0.0206 (5)0.0398 (7)0.0109 (4)0.0102 (5)0.0012 (4)
Cl80.0274 (6)0.0334 (6)0.0587 (8)0.0183 (5)0.0122 (6)0.0022 (6)
Cl90.0767 (10)0.0459 (7)0.0428 (8)0.0437 (7)0.0376 (8)0.0227 (6)
Cl100.0530 (8)0.0624 (8)0.0279 (6)0.0406 (7)0.0191 (6)0.0206 (6)
Cl110.0690 (9)0.0608 (8)0.0239 (6)0.0508 (7)0.0000 (6)0.0056 (6)
Cl120.0433 (8)0.0463 (7)0.0366 (8)0.0111 (6)0.0110 (6)0.0072 (6)
P10.0186 (5)0.0164 (5)0.0199 (6)0.0068 (4)0.0012 (4)0.0012 (4)
P20.0166 (5)0.0180 (5)0.0174 (5)0.0036 (4)0.0034 (4)0.0010 (4)
P30.0318 (6)0.0217 (5)0.0234 (6)0.0167 (5)0.0070 (5)0.0082 (4)
P40.0162 (5)0.0150 (5)0.0175 (5)0.0065 (4)0.0019 (4)0.0030 (4)
Na10.0279 (9)0.0188 (7)0.0187 (9)0.0101 (7)0.0037 (7)0.0015 (6)
O10.0172 (14)0.0171 (13)0.0167 (15)0.0067 (11)0.0023 (12)0.0013 (11)
O20.0134 (14)0.0295 (15)0.0220 (16)0.0076 (12)0.0010 (13)0.0002 (12)
O30.0176 (14)0.0163 (13)0.0171 (15)0.0031 (11)0.0026 (12)0.0002 (11)
O40.0153 (15)0.0294 (15)0.0187 (16)0.0041 (12)0.0032 (13)0.0024 (12)
O50.0417 (18)0.0262 (15)0.0208 (16)0.0228 (14)0.0085 (14)0.0078 (12)
O60.0273 (16)0.0207 (14)0.0215 (16)0.0149 (12)0.0043 (13)0.0020 (12)
O70.0158 (14)0.0157 (12)0.0178 (15)0.0052 (11)0.0009 (12)0.0025 (11)
O80.0418 (19)0.0239 (15)0.0189 (16)0.0183 (14)0.0052 (14)0.0048 (12)
O90.0327 (17)0.0293 (15)0.0234 (17)0.0206 (14)0.0035 (14)0.0042 (13)
O100.043 (2)0.0255 (16)0.034 (2)0.0040 (14)0.0151 (17)0.0063 (14)
N10.0161 (17)0.0205 (17)0.031 (2)0.0076 (14)0.0042 (16)0.0002 (15)
N20.0210 (19)0.034 (2)0.020 (2)0.0055 (16)0.0035 (16)0.0044 (16)
N30.0243 (19)0.0148 (16)0.035 (2)0.0041 (14)0.0037 (17)0.0054 (15)
N40.0178 (18)0.0269 (18)0.022 (2)0.0042 (14)0.0055 (16)0.0017 (15)
N50.0175 (18)0.0258 (18)0.023 (2)0.0073 (14)0.0026 (16)0.0056 (15)
N60.0137 (17)0.0117 (15)0.029 (2)0.0033 (13)0.0005 (15)0.0006 (14)
N70.037 (2)0.0208 (17)0.032 (2)0.0193 (16)0.0134 (18)0.0094 (16)
N80.038 (2)0.0267 (19)0.033 (2)0.0172 (17)0.0128 (19)0.0098 (17)
N90.036 (2)0.0217 (17)0.028 (2)0.0164 (16)0.0040 (18)0.0073 (15)
N100.0189 (17)0.0182 (16)0.0176 (18)0.0088 (14)0.0004 (15)0.0029 (13)
N110.0230 (18)0.0233 (17)0.027 (2)0.0137 (15)0.0081 (16)0.0098 (15)
N120.0206 (17)0.0142 (15)0.0174 (18)0.0077 (13)0.0027 (14)0.0007 (13)
C10.029 (2)0.027 (2)0.029 (3)0.0114 (19)0.011 (2)0.0068 (19)
C20.039 (3)0.057 (3)0.053 (4)0.032 (3)0.025 (3)0.033 (3)
C30.031 (3)0.096 (5)0.037 (3)0.026 (3)0.002 (3)0.027 (3)
C40.028 (3)0.069 (4)0.026 (3)0.014 (3)0.002 (2)0.015 (3)
C50.037 (3)0.028 (2)0.039 (3)0.016 (2)0.000 (2)0.008 (2)
C60.097 (5)0.036 (3)0.042 (3)0.044 (3)0.015 (3)0.009 (2)
C70.069 (4)0.021 (2)0.058 (4)0.000 (2)0.029 (3)0.002 (2)
C80.043 (3)0.022 (2)0.034 (3)0.004 (2)0.015 (2)0.004 (2)
C90.019 (2)0.0203 (19)0.026 (2)0.0082 (17)0.0030 (19)0.0099 (18)
C100.021 (2)0.027 (2)0.028 (2)0.0086 (18)0.0032 (19)0.0094 (18)
C110.040 (3)0.039 (3)0.031 (3)0.022 (2)0.012 (2)0.015 (2)
C120.041 (3)0.040 (3)0.031 (3)0.020 (2)0.002 (2)0.010 (2)
C130.030 (3)0.045 (3)0.041 (3)0.020 (2)0.001 (2)0.007 (2)
C140.026 (2)0.042 (3)0.032 (3)0.017 (2)0.001 (2)0.002 (2)
C150.017 (2)0.022 (2)0.036 (3)0.0003 (17)0.001 (2)0.0022 (19)
C160.033 (3)0.031 (3)0.103 (6)0.004 (2)0.004 (3)0.031 (3)
C170.042 (3)0.038 (3)0.071 (5)0.005 (2)0.003 (3)0.024 (3)
C180.025 (2)0.027 (2)0.038 (3)0.0103 (19)0.006 (2)0.010 (2)
C190.019 (2)0.0202 (19)0.020 (2)0.0090 (17)0.0055 (18)0.0053 (16)
C200.024 (2)0.028 (2)0.026 (2)0.0072 (18)0.006 (2)0.0041 (18)
C210.040 (3)0.024 (2)0.051 (3)0.015 (2)0.005 (3)0.012 (2)
C220.084 (5)0.038 (3)0.065 (5)0.015 (3)0.028 (4)0.026 (3)
C230.087 (5)0.057 (4)0.105 (6)0.021 (4)0.070 (5)0.030 (4)
C240.063 (4)0.053 (3)0.046 (4)0.024 (3)0.032 (3)0.015 (3)
C250.054 (3)0.037 (3)0.037 (3)0.028 (3)0.001 (3)0.014 (2)
C260.044 (3)0.054 (3)0.047 (3)0.034 (3)0.012 (3)0.021 (3)
C270.030 (3)0.041 (3)0.041 (3)0.010 (2)0.002 (2)0.014 (2)
C280.039 (3)0.033 (2)0.035 (3)0.015 (2)0.007 (2)0.013 (2)
C290.025 (2)0.0141 (18)0.027 (2)0.0089 (16)0.0095 (19)0.0046 (17)
C300.032 (2)0.021 (2)0.030 (3)0.0148 (18)0.012 (2)0.0074 (18)
C310.028 (2)0.029 (2)0.034 (3)0.0170 (19)0.006 (2)0.009 (2)
C320.034 (3)0.044 (3)0.048 (3)0.025 (2)0.016 (3)0.014 (2)
C330.042 (3)0.047 (3)0.052 (3)0.027 (2)0.029 (3)0.025 (3)
C340.029 (2)0.026 (2)0.030 (3)0.0142 (19)0.013 (2)0.0135 (19)
C350.028 (2)0.022 (2)0.022 (2)0.0101 (18)0.0012 (19)0.0013 (17)
C360.033 (3)0.017 (2)0.030 (3)0.0069 (18)0.002 (2)0.0012 (18)
C370.025 (2)0.0165 (19)0.033 (3)0.0086 (17)0.006 (2)0.0031 (18)
C380.023 (2)0.0187 (19)0.026 (2)0.0115 (17)0.0050 (19)0.0076 (17)
C390.022 (2)0.0201 (19)0.019 (2)0.0086 (17)0.0046 (18)0.0046 (16)
C400.027 (2)0.023 (2)0.019 (2)0.0095 (18)0.0011 (19)0.0027 (17)
C410.031 (2)0.035 (2)0.032 (3)0.024 (2)0.011 (2)0.007 (2)
C420.036 (3)0.050 (3)0.071 (4)0.025 (3)0.015 (3)0.018 (3)
C430.041 (3)0.034 (3)0.042 (3)0.022 (2)0.008 (3)0.003 (2)
C44A0.037 (6)0.031 (5)0.039 (6)0.010 (4)0.006 (5)0.013 (4)
C44B0.031 (4)0.021 (4)0.031 (4)0.016 (3)0.004 (4)0.004 (3)
C45A0.041 (6)0.057 (8)0.044 (7)0.021 (6)0.001 (5)0.019 (7)
C46A0.041 (8)0.030 (6)0.029 (7)0.015 (7)0.005 (7)0.012 (6)
O110.0321 (19)0.0404 (19)0.051 (2)0.0164 (15)0.0136 (18)0.0127 (17)
C470.027 (3)0.044 (3)0.055 (4)0.014 (2)0.011 (3)0.017 (3)
C480.055 (4)0.043 (3)0.065 (4)0.025 (3)0.003 (3)0.010 (3)
C490.036 (3)0.071 (4)0.057 (4)0.027 (3)0.008 (3)0.011 (3)
C46B0.045 (9)0.026 (6)0.025 (7)0.007 (7)0.004 (7)0.003 (6)
C45B0.063 (8)0.031 (8)0.048 (9)0.004 (6)0.017 (7)0.015 (7)
Geometric parameters (Å, º) top
Nd1—Na13.4999 (15)C12—H12B0.9900
Nd1—O12.364 (3)C12—C131.515 (6)
Nd1—O22.422 (3)C13—H13A0.9900
Nd1—O32.431 (3)C13—H13B0.9900
Nd1—O42.478 (2)C13—C141.518 (6)
Nd1—O52.366 (3)C14—H14A0.9900
Nd1—O62.573 (2)C14—H14B0.9900
Nd1—O72.413 (3)C15—H15A0.9900
Nd1—O92.543 (3)C15—H15B0.9900
Cl1—C101.764 (5)C15—C161.511 (6)
Cl2—C101.765 (4)C16—H16A0.9900
Cl3—C101.787 (4)C16—H16B0.9900
Cl4A—C201.7595 (18)C16—C171.454 (8)
Cl4B—C201.757 (2)C17—H17A0.9900
Cl5A—C201.7471 (19)C17—H17B0.9900
Cl5B—C201.763 (2)C17—C181.514 (6)
Cl6A—C201.7583 (18)C18—H18A0.9900
Cl6B—C201.749 (2)C18—H18B0.9900
Cl7—C301.782 (4)C19—C201.521 (5)
Cl8—C301.763 (5)C21—H21A0.9900
Cl9—Na13.0192 (19)C21—H21B0.9900
Cl9—C301.771 (4)C21—C221.515 (7)
Cl10—C401.770 (4)C22—H22A0.9900
Cl11—C401.754 (4)C22—H22B0.9900
Cl12—C401.761 (4)C22—C231.460 (8)
P1—O11.501 (3)C23—H23A0.9900
P1—N11.630 (3)C23—H23B0.9900
P1—N21.633 (4)C23—C241.523 (8)
P1—N31.633 (3)C24—H24A0.9900
P2—O31.500 (3)C24—H24B0.9900
P2—N41.622 (3)C25—H25A0.9900
P2—N51.623 (4)C25—H25B0.9900
P2—N61.676 (3)C25—C261.525 (7)
P3—O51.500 (3)C26—H26A0.9900
P3—N71.625 (3)C26—H26B0.9900
P3—N81.633 (4)C26—C271.519 (7)
P3—N91.646 (4)C27—H27A0.9900
P4—Na13.3404 (17)C27—H27B0.9900
P4—O71.505 (3)C27—C281.520 (7)
P4—N101.633 (3)C28—H28A0.9900
P4—N111.640 (3)C28—H28B0.9900
P4—N121.643 (3)C29—C301.563 (5)
Na1—O32.407 (3)C31—H31A0.9900
Na1—O62.369 (3)C31—H31B0.9900
Na1—O72.418 (3)C31—C321.507 (6)
Na1—O82.296 (3)C32—H32A0.9900
Na1—O102.275 (3)C32—H32B0.9900
O2—C91.248 (5)C32—C331.525 (7)
O4—C191.255 (5)C33—H33A0.9900
O6—C291.257 (5)C33—H33B0.9900
O8—C391.240 (4)C33—C341.520 (5)
O9—H90.8400C34—H34A0.9900
O9—C411.441 (4)C34—H34B0.9900
O10—H100.8576C35—H35A0.9900
O10—H10A0.8530C35—H35B0.9900
O10—C44A1.449 (7)C35—C361.527 (5)
O10—C44B1.440 (6)C36—H36A0.9900
N1—C91.298 (5)C36—H36B0.9900
N2—C11.467 (5)C36—C371.529 (6)
N2—C41.472 (6)C37—H37A0.9900
N3—C51.468 (5)C37—H37B0.9900
N3—C81.458 (5)C37—C381.516 (5)
N4—C191.288 (5)C38—H38A0.9900
N5—C111.477 (5)C38—H38B0.9900
N5—C141.475 (5)C39—C401.564 (6)
N6—C151.494 (5)C41—H411.0000
N6—C181.502 (5)C41—C421.501 (7)
N7—C291.292 (5)C41—C431.522 (6)
N8—C211.479 (5)C42—H42A0.9800
N8—C241.472 (6)C42—H42B0.9800
N9—C251.479 (5)C42—H42C0.9800
N9—C281.467 (6)C43—H43A0.9800
N10—C391.325 (5)C43—H43B0.9800
N11—C311.465 (5)C43—H43C0.9800
N11—C341.473 (5)C44A—H44A1.0000
N12—C351.483 (5)C44A—C46B1.508 (5)
N12—C381.490 (5)C44A—C45B1.509 (4)
C1—H1A0.9900C44B—H44B1.0000
C1—H1B0.9900C44B—C45A1.5096 (19)
C1—C21.501 (6)C44B—C46A1.5096 (19)
C2—H2A0.9900C45A—H45A0.9800
C2—H2B0.9900C45A—H45B0.9800
C2—C31.529 (8)C45A—H45C0.9800
C3—H3A0.9900C46A—H46A0.9800
C3—H3B0.9900C46A—H46B0.9800
C3—C41.549 (7)C46A—H46C0.9800
C4—H4A0.9900O11—H110.8400
C4—H4B0.9900O11—C471.434 (6)
C5—H5A0.9900C47—H471.0000
C5—H5B0.9900C47—C481.518 (7)
C5—C61.509 (7)C47—C491.521 (8)
C6—H6A0.9900C48—H48A0.9800
C6—H6B0.9900C48—H48B0.9800
C6—C71.515 (8)C48—H48C0.9800
C7—H7A0.9900C49—H49A0.9800
C7—H7B0.9900C49—H49B0.9800
C7—C81.521 (6)C49—H49C0.9800
C8—H8A0.9900C46B—H46D0.9800
C8—H8B0.9900C46B—H46E0.9800
C9—C101.567 (5)C46B—H46F0.9800
C11—H11A0.9900C45B—H45D0.9800
C11—H11B0.9900C45B—H45E0.9800
C11—C121.526 (6)C45B—H45F0.9800
C12—H12A0.9900
O1—Nd1—Na1156.64 (7)N6—C15—H15B111.1
O1—Nd1—O273.20 (9)N6—C15—C16103.5 (4)
O1—Nd1—O3147.74 (8)H15A—C15—H15B109.0
O1—Nd1—O482.23 (9)C16—C15—H15A111.1
O1—Nd1—O584.29 (9)C16—C15—H15B111.1
O1—Nd1—O6142.69 (9)C15—C16—H16A110.5
O1—Nd1—O7113.26 (8)C15—C16—H16B110.5
O1—Nd1—O973.00 (9)H16A—C16—H16B108.7
O2—Nd1—Na193.66 (7)C17—C16—C15106.1 (4)
O2—Nd1—O3136.80 (9)C17—C16—H16A110.5
O2—Nd1—O4146.69 (10)C17—C16—H16B110.5
O2—Nd1—O674.39 (9)C16—C17—H17A110.5
O2—Nd1—O9117.26 (9)C16—C17—H17B110.5
O3—Nd1—Na143.39 (6)C16—C17—C18106.3 (4)
O3—Nd1—O473.55 (9)H17A—C17—H17B108.7
O3—Nd1—O669.13 (9)C18—C17—H17A110.5
O3—Nd1—O980.20 (9)C18—C17—H17B110.5
O4—Nd1—Na1116.43 (7)N6—C18—C17105.0 (4)
O4—Nd1—O6117.73 (9)N6—C18—H18A110.8
O4—Nd1—O974.79 (9)N6—C18—H18B110.8
O5—Nd1—Na1113.00 (7)C17—C18—H18A110.8
O5—Nd1—O280.20 (10)C17—C18—H18B110.8
O5—Nd1—O3109.02 (9)H18A—C18—H18B108.8
O5—Nd1—O475.21 (10)O4—C19—N4131.8 (4)
O5—Nd1—O672.41 (9)O4—C19—C20114.8 (3)
O5—Nd1—O7143.36 (9)N4—C19—C20113.4 (3)
O5—Nd1—O9144.35 (9)Cl4B—C20—Cl5B108.0 (5)
O6—Nd1—Na142.60 (7)Cl5A—C20—Cl4A107.64 (19)
O7—Nd1—Na143.62 (6)Cl5A—C20—Cl6A106.51 (19)
O7—Nd1—O275.18 (9)Cl6A—C20—Cl4A105.9 (2)
O7—Nd1—O373.76 (9)Cl6B—C20—Cl4B112.9 (4)
O7—Nd1—O4136.53 (9)Cl6B—C20—Cl5B97.6 (4)
O7—Nd1—O675.07 (8)C19—C20—Cl4A112.8 (2)
O7—Nd1—O972.08 (8)C19—C20—Cl4B110.5 (3)
O9—Nd1—Na197.41 (7)C19—C20—Cl5A113.8 (2)
O9—Nd1—O6140.01 (9)C19—C20—Cl5B110.8 (3)
C30—Cl9—Na197.76 (14)C19—C20—Cl6A109.7 (2)
O1—P1—N1117.19 (17)C19—C20—Cl6B116.1 (3)
O1—P1—N2106.08 (17)N8—C21—H21A111.1
O1—P1—N3114.01 (18)N8—C21—H21B111.1
N1—P1—N2111.06 (19)N8—C21—C22103.5 (4)
N1—P1—N3102.02 (17)H21A—C21—H21B109.0
N2—P1—N3106.06 (19)C22—C21—H21A111.1
O3—P2—N4118.87 (17)C22—C21—H21B111.1
O3—P2—N5112.08 (16)C21—C22—H22A110.5
O3—P2—N6105.45 (15)C21—C22—H22B110.5
N4—P2—N5105.79 (18)H22A—C22—H22B108.7
N4—P2—N6106.22 (17)C23—C22—C21106.1 (4)
N5—P2—N6107.86 (18)C23—C22—H22A110.5
O5—P3—N7116.24 (17)C23—C22—H22B110.5
O5—P3—N8113.11 (18)C22—C23—H23A110.6
O5—P3—N9108.16 (17)C22—C23—H23B110.6
N7—P3—N8103.82 (18)C22—C23—C24105.8 (5)
N7—P3—N9109.02 (19)H23A—C23—H23B108.7
N8—P3—N9105.97 (19)C24—C23—H23A110.6
O7—P4—Na141.09 (10)C24—C23—H23B110.6
O7—P4—N10117.46 (16)N8—C24—C23101.3 (4)
O7—P4—N11106.67 (15)N8—C24—H24A111.5
O7—P4—N12109.72 (16)N8—C24—H24B111.5
N10—P4—Na187.36 (11)C23—C24—H24A111.5
N10—P4—N11110.38 (17)C23—C24—H24B111.5
N10—P4—N12102.86 (16)H24A—C24—H24B109.3
N11—P4—Na194.19 (12)N9—C25—H25A110.7
N11—P4—N12109.61 (17)N9—C25—H25B110.7
N12—P4—Na1148.27 (12)N9—C25—C26105.4 (4)
Cl9—Na1—Nd1107.16 (5)H25A—C25—H25B108.8
Cl9—Na1—P4111.26 (5)C26—C25—H25A110.7
P4—Na1—Nd167.55 (3)C26—C25—H25B110.7
O3—Na1—Nd143.94 (7)C25—C26—H26A110.8
O3—Na1—Cl9133.14 (9)C25—C26—H26B110.8
O3—Na1—P491.64 (7)H26A—C26—H26B108.9
O3—Na1—O774.11 (9)C27—C26—C25104.6 (4)
O6—Na1—Nd147.32 (6)C27—C26—H26A110.8
O6—Na1—Cl963.39 (7)C27—C26—H26B110.8
O6—Na1—P499.80 (8)C26—C27—H27A111.2
O6—Na1—O373.01 (10)C26—C27—H27B111.2
O6—Na1—O778.85 (10)C26—C27—C28103.1 (4)
O7—Na1—Nd143.52 (7)H27A—C27—H27B109.1
O7—Na1—Cl9111.49 (9)C28—C27—H27A111.2
O7—Na1—P424.16 (7)C28—C27—H27B111.2
O8—Na1—Nd1124.61 (8)N9—C28—C27102.5 (3)
O8—Na1—Cl9102.95 (9)N9—C28—H28A111.3
O8—Na1—P458.46 (8)N9—C28—H28B111.3
O8—Na1—O3123.72 (11)C27—C28—H28A111.3
O8—Na1—O6149.95 (12)C27—C28—H28B111.3
O8—Na1—O782.44 (10)H28A—C28—H28B109.2
O10—Na1—Nd1126.63 (9)O6—C29—N7132.1 (4)
O10—Na1—Cl992.16 (10)O6—C29—C30116.3 (4)
O10—Na1—P4148.48 (12)N7—C29—C30111.6 (3)
O10—Na1—O386.74 (11)Cl8—C30—Cl7109.5 (2)
O10—Na1—O6109.72 (12)Cl8—C30—Cl9108.0 (2)
O10—Na1—O7155.97 (12)Cl9—C30—Cl7107.8 (2)
O10—Na1—O896.86 (13)C29—C30—Cl7107.0 (3)
P1—O1—Nd1132.59 (14)C29—C30—Cl8111.3 (3)
C9—O2—Nd1134.2 (2)C29—C30—Cl9113.2 (3)
P2—O3—Nd1134.08 (15)N11—C31—H31A111.2
P2—O3—Na1133.18 (16)N11—C31—H31B111.2
Na1—O3—Nd192.67 (9)N11—C31—C32103.0 (3)
C19—O4—Nd1137.0 (3)H31A—C31—H31B109.1
P3—O5—Nd1138.48 (17)C32—C31—H31A111.2
Na1—O6—Nd190.08 (9)C32—C31—H31B111.2
C29—O6—Nd1133.7 (3)C31—C32—H32A111.2
C29—O6—Na1135.6 (3)C31—C32—H32B111.2
Nd1—O7—Na192.86 (9)C31—C32—C33102.7 (4)
P4—O7—Nd1151.59 (15)H32A—C32—H32B109.1
P4—O7—Na1114.75 (15)C33—C32—H32A111.2
C39—O8—Na1126.2 (2)C33—C32—H32B111.2
Nd1—O9—H9120.2C32—C33—H33A110.9
C41—O9—Nd1127.9 (3)C32—C33—H33B110.9
C41—O9—H9109.5H33A—C33—H33B108.9
Na1—O10—H10122.2C34—C33—C32104.5 (3)
Na1—O10—H10A110.4C34—C33—H33A110.9
C44A—O10—Na1133.5 (4)C34—C33—H33B110.9
C44A—O10—H10101.2N11—C34—C33104.8 (3)
C44B—O10—Na1138.6 (3)N11—C34—H34A110.8
C44B—O10—H10A110.3N11—C34—H34B110.8
C9—N1—P1122.0 (3)C33—C34—H34A110.8
C1—N2—P1125.3 (3)C33—C34—H34B110.8
C1—N2—C4111.4 (4)H34A—C34—H34B108.9
C4—N2—P1123.0 (3)N12—C35—H35A110.8
C5—N3—P1119.5 (3)N12—C35—H35B110.8
C8—N3—P1128.4 (3)N12—C35—C36104.9 (3)
C8—N3—C5112.1 (3)H35A—C35—H35B108.8
C19—N4—P2124.3 (3)C36—C35—H35A110.8
C11—N5—P2121.2 (3)C36—C35—H35B110.8
C14—N5—P2126.7 (3)C35—C36—H36A111.0
C14—N5—C11111.8 (3)C35—C36—H36B111.0
C15—N6—P2116.9 (3)C35—C36—C37103.6 (3)
C15—N6—C18108.6 (3)H36A—C36—H36B109.0
C18—N6—P2114.1 (3)C37—C36—H36A111.0
C29—N7—P3124.6 (3)C37—C36—H36B111.0
C21—N8—P3125.7 (3)C36—C37—H37A111.3
C24—N8—P3120.4 (3)C36—C37—H37B111.3
C24—N8—C21111.7 (4)H37A—C37—H37B109.2
C25—N9—P3119.0 (3)C38—C37—C36102.2 (3)
C28—N9—P3121.1 (3)C38—C37—H37A111.3
C28—N9—C25109.2 (4)C38—C37—H37B111.3
C39—N10—P4115.8 (3)N12—C38—C37103.7 (3)
C31—N11—P4124.6 (3)N12—C38—H38A111.0
C31—N11—C34110.0 (3)N12—C38—H38B111.0
C34—N11—P4121.7 (3)C37—C38—H38A111.0
C35—N12—P4117.3 (2)C37—C38—H38B111.0
C35—N12—C38109.3 (3)H38A—C38—H38B109.0
C38—N12—P4123.2 (3)O8—C39—N10130.1 (4)
N2—C1—H1A111.1O8—C39—C40114.2 (3)
N2—C1—H1B111.1N10—C39—C40115.7 (3)
N2—C1—C2103.5 (4)Cl11—C40—Cl10108.5 (2)
H1A—C1—H1B109.0Cl11—C40—Cl12108.9 (2)
C2—C1—H1A111.1Cl12—C40—Cl10108.2 (2)
C2—C1—H1B111.1C39—C40—Cl10106.7 (3)
C1—C2—H2A111.4C39—C40—Cl11114.1 (3)
C1—C2—H2B111.4C39—C40—Cl12110.3 (3)
C1—C2—C3102.0 (4)O9—C41—H41108.0
H2A—C2—H2B109.2O9—C41—C42110.1 (4)
C3—C2—H2A111.4O9—C41—C43109.6 (3)
C3—C2—H2B111.4C42—C41—H41108.0
C2—C3—H3A111.3C42—C41—C43113.0 (4)
C2—C3—H3B111.3C43—C41—H41108.0
C2—C3—C4102.4 (4)C41—C42—H42A109.5
H3A—C3—H3B109.2C41—C42—H42B109.5
C4—C3—H3A111.3C41—C42—H42C109.5
C4—C3—H3B111.3H42A—C42—H42B109.5
N2—C4—C3102.4 (4)H42A—C42—H42C109.5
N2—C4—H4A111.3H42B—C42—H42C109.5
N2—C4—H4B111.3C41—C43—H43A109.5
C3—C4—H4A111.3C41—C43—H43B109.5
C3—C4—H4B111.3C41—C43—H43C109.5
H4A—C4—H4B109.2H43A—C43—H43B109.5
N3—C5—H5A111.1H43A—C43—H43C109.5
N3—C5—H5B111.1H43B—C43—H43C109.5
N3—C5—C6103.1 (4)O10—C44A—H44A107.5
H5A—C5—H5B109.1O10—C44A—C46B109.1 (10)
C6—C5—H5A111.1O10—C44A—C45B112.8 (10)
C6—C5—H5B111.1C46B—C44A—H44A107.5
C5—C6—H6A111.1C46B—C44A—C45B112.3 (14)
C5—C6—H6B111.1C45B—C44A—H44A107.5
C5—C6—C7103.3 (4)O10—C44B—H44B112.0
H6A—C6—H6B109.1O10—C44B—C45A103.2 (8)
C7—C6—H6A111.1O10—C44B—C46A104.9 (8)
C7—C6—H6B111.1C45A—C44B—H44B112.0
C6—C7—H7A111.2C45A—C44B—C46A112.3 (11)
C6—C7—H7B111.2C46A—C44B—H44B112.0
C6—C7—C8102.7 (4)C44B—C45A—H45A109.5
H7A—C7—H7B109.1C44B—C45A—H45B109.5
C8—C7—H7A111.2C44B—C45A—H45C109.5
C8—C7—H7B111.2H45A—C45A—H45B109.5
N3—C8—C7102.3 (4)H45A—C45A—H45C109.5
N3—C8—H8A111.3H45B—C45A—H45C109.5
N3—C8—H8B111.3C44B—C46A—H46A109.5
C7—C8—H8A111.3C44B—C46A—H46B109.5
C7—C8—H8B111.3C44B—C46A—H46C109.5
H8A—C8—H8B109.2H46A—C46A—H46B109.5
O2—C9—N1133.0 (4)H46A—C46A—H46C109.5
O2—C9—C10113.1 (3)H46B—C46A—H46C109.5
N1—C9—C10113.8 (4)C47—O11—H11109.5
Cl1—C10—Cl2108.8 (2)O11—C47—H47109.2
Cl1—C10—Cl3108.0 (2)O11—C47—C48107.6 (4)
Cl2—C10—Cl3108.8 (2)O11—C47—C49111.1 (4)
C9—C10—Cl1113.6 (3)C48—C47—H47109.2
C9—C10—Cl2111.3 (3)C48—C47—C49110.4 (4)
C9—C10—Cl3106.2 (3)C49—C47—H47109.2
N5—C11—H11A111.1C47—C48—H48A109.5
N5—C11—H11B111.1C47—C48—H48B109.5
N5—C11—C12103.2 (3)C47—C48—H48C109.5
H11A—C11—H11B109.1H48A—C48—H48B109.5
C12—C11—H11A111.1H48A—C48—H48C109.5
C12—C11—H11B111.1H48B—C48—H48C109.5
C11—C12—H12A111.0C47—C49—H49A109.5
C11—C12—H12B111.0C47—C49—H49B109.5
H12A—C12—H12B109.0C47—C49—H49C109.5
C13—C12—C11103.6 (4)H49A—C49—H49B109.5
C13—C12—H12A111.0H49A—C49—H49C109.5
C13—C12—H12B111.0H49B—C49—H49C109.5
C12—C13—H13A111.0C44A—C46B—H46D109.5
C12—C13—H13B111.0C44A—C46B—H46E109.5
C12—C13—C14103.8 (4)C44A—C46B—H46F109.5
H13A—C13—H13B109.0H46D—C46B—H46E109.5
C14—C13—H13A111.0H46D—C46B—H46F109.5
C14—C13—H13B111.0H46E—C46B—H46F109.5
N5—C14—C13102.8 (3)C44A—C45B—H45D109.5
N5—C14—H14A111.2C44A—C45B—H45E109.5
N5—C14—H14B111.2C44A—C45B—H45F109.5
C13—C14—H14A111.2H45D—C45B—H45E109.5
C13—C14—H14B111.2H45D—C45B—H45F109.5
H14A—C14—H14B109.1H45E—C45B—H45F109.5
N6—C15—H15A111.1
Nd1—O2—C9—N116.5 (7)N3—P1—N2—C1130.4 (3)
Nd1—O2—C9—C10165.6 (2)N3—P1—N2—C456.1 (4)
Nd1—O4—C19—N43.4 (7)N3—C5—C6—C730.6 (5)
Nd1—O4—C19—C20178.0 (2)N4—P2—O3—Nd18.2 (3)
Nd1—O6—C29—N713.5 (7)N4—P2—O3—Na1168.09 (19)
Nd1—O6—C29—C30169.2 (2)N4—P2—N5—C11157.9 (3)
Nd1—O9—C41—C42125.3 (4)N4—P2—N5—C1415.3 (4)
Nd1—O9—C41—C43109.8 (4)N4—P2—N6—C1559.6 (4)
P1—N1—C9—O23.9 (6)N4—P2—N6—C1868.7 (3)
P1—N1—C9—C10174.1 (3)N4—C19—C20—Cl4A31.4 (4)
P1—N2—C1—C2156.0 (3)N4—C19—C20—Cl4B100.3 (5)
P1—N2—C4—C3177.3 (3)N4—C19—C20—Cl5A154.4 (3)
P1—N3—C5—C6170.4 (4)N4—C19—C20—Cl5B140.0 (5)
P1—N3—C8—C7164.5 (4)N4—C19—C20—Cl6A86.4 (3)
P2—N4—C19—O42.8 (7)N4—C19—C20—Cl6B29.9 (5)
P2—N4—C19—C20178.7 (2)N5—P2—O3—Nd1115.8 (2)
P2—N5—C11—C12176.7 (3)N5—P2—O3—Na167.9 (2)
P2—N5—C14—C13159.0 (3)N5—P2—N4—C19124.1 (4)
P2—N6—C15—C16150.1 (4)N5—P2—N6—C1553.4 (3)
P2—N6—C18—C17133.0 (4)N5—P2—N6—C18178.3 (3)
P3—N7—C29—O60.7 (7)N5—C11—C12—C1329.4 (5)
P3—N7—C29—C30176.7 (3)N6—P2—O3—Nd1127.1 (2)
P3—N8—C21—C22165.0 (4)N6—P2—O3—Na149.2 (3)
P3—N8—C24—C23174.8 (4)N6—P2—N4—C19121.4 (4)
P3—N9—C25—C26154.8 (3)N6—P2—N5—C1188.8 (3)
P3—N9—C28—C27174.7 (3)N6—P2—N5—C1498.0 (4)
P4—N10—C39—O815.7 (5)N6—C15—C16—C1731.4 (6)
P4—N10—C39—C40162.1 (3)N7—P3—O5—Nd116.8 (4)
P4—N11—C31—C32174.1 (3)N7—P3—N8—C2115.6 (4)
P4—N11—C34—C33164.6 (3)N7—P3—N8—C24177.1 (4)
P4—N12—C35—C36149.7 (3)N7—P3—N9—C2559.5 (4)
P4—N12—C38—C37122.6 (3)N7—P3—N9—C2881.1 (3)
Na1—Cl9—C30—Cl787.16 (18)N7—C29—C30—Cl775.2 (4)
Na1—Cl9—C30—Cl8154.65 (17)N7—C29—C30—Cl844.4 (4)
Na1—Cl9—C30—C2931.0 (3)N7—C29—C30—Cl9166.2 (3)
Na1—P4—O7—Nd1165.3 (4)N8—P3—O5—Nd1103.2 (3)
Na1—P4—N10—C3933.8 (3)N8—P3—N7—C29110.1 (4)
Na1—P4—N11—C3124.5 (4)N8—P3—N9—C2551.7 (4)
Na1—P4—N11—C34131.5 (3)N8—P3—N9—C28167.7 (3)
Na1—P4—N12—C3580.1 (4)N8—C21—C22—C2319.2 (7)
Na1—P4—N12—C38138.4 (2)N9—P3—O5—Nd1139.7 (3)
Na1—O6—C29—N7154.2 (4)N9—P3—N7—C29137.3 (4)
Na1—O6—C29—C3023.1 (5)N9—P3—N8—C2199.2 (4)
Na1—O8—C39—N1036.4 (6)N9—P3—N8—C2462.3 (4)
Na1—O8—C39—C40145.8 (3)N9—C25—C26—C2715.1 (5)
Na1—O10—C44A—C46B53.1 (14)N10—P4—O7—Nd1117.8 (3)
Na1—O10—C44A—C45B178.6 (10)N10—P4—O7—Na147.6 (2)
Na1—O10—C44B—C45A136.7 (8)N10—P4—N11—C31113.2 (4)
Na1—O10—C44B—C46A18.9 (12)N10—P4—N11—C3442.8 (4)
O1—P1—N1—C90.5 (4)N10—P4—N12—C35173.7 (3)
O1—P1—N2—C18.8 (4)N10—P4—N12—C3832.2 (3)
O1—P1—N2—C4177.6 (4)N10—C39—C40—Cl10112.7 (3)
O1—P1—N3—C560.5 (4)N10—C39—C40—Cl117.1 (4)
O1—P1—N3—C8118.8 (4)N10—C39—C40—Cl12130.1 (3)
O2—C9—C10—Cl1156.1 (3)N11—P4—O7—Nd1117.8 (3)
O2—C9—C10—Cl232.9 (4)N11—P4—O7—Na176.86 (19)
O2—C9—C10—Cl385.3 (4)N11—P4—N10—C3959.7 (3)
O3—P2—N4—C192.9 (4)N11—P4—N12—C3556.2 (3)
O3—P2—N5—C1126.8 (4)N11—P4—N12—C3885.2 (3)
O3—P2—N5—C14146.3 (3)N11—C31—C32—C3338.0 (5)
O3—P2—N6—C15173.4 (3)N12—P4—O7—Nd10.9 (4)
O3—P2—N6—C1858.3 (3)N12—P4—O7—Na1164.49 (15)
O4—C19—C20—Cl4A149.8 (3)N12—P4—N10—C39176.6 (3)
O4—C19—C20—Cl4B80.8 (5)N12—P4—N11—C31134.2 (3)
O4—C19—C20—Cl5A26.8 (4)N12—P4—N11—C3469.9 (4)
O4—C19—C20—Cl5B38.8 (6)N12—C35—C36—C3726.5 (4)
O4—C19—C20—Cl6A92.5 (3)C1—N2—C4—C38.4 (5)
O4—C19—C20—Cl6B148.9 (4)C1—C2—C3—C442.5 (5)
O5—P3—N7—C2914.8 (4)C2—C3—C4—N231.1 (5)
O5—P3—N8—C21142.5 (4)C4—N2—C1—C218.2 (5)
O5—P3—N8—C2456.1 (5)C5—N3—C8—C716.2 (6)
O5—P3—N9—C25173.3 (3)C5—C6—C7—C840.9 (5)
O5—P3—N9—C2846.1 (4)C6—C7—C8—N334.6 (5)
O6—C29—C30—Cl7102.6 (3)C8—N3—C5—C69.0 (6)
O6—C29—C30—Cl8137.8 (3)C11—N5—C14—C1314.7 (5)
O6—C29—C30—Cl916.0 (5)C11—C12—C13—C1439.0 (5)
O7—P4—N10—C3962.8 (3)C12—C13—C14—N532.8 (5)
O7—P4—N11—C3115.5 (4)C14—N5—C11—C129.2 (5)
O7—P4—N11—C34171.4 (3)C15—N6—C18—C170.6 (5)
O7—P4—N12—C3560.6 (3)C15—C16—C17—C1831.8 (7)
O7—P4—N12—C38158.0 (3)C16—C17—C18—N619.2 (6)
O8—C39—C40—Cl1065.4 (4)C18—N6—C15—C1619.2 (5)
O8—C39—C40—Cl11174.7 (3)C21—N8—C24—C2321.4 (6)
O8—C39—C40—Cl1251.8 (4)C21—C22—C23—C2433.2 (8)
N1—P1—O1—Nd125.2 (3)C22—C23—C24—N833.0 (7)
N1—P1—N2—C1119.5 (3)C24—N8—C21—C222.2 (6)
N1—P1—N2—C454.0 (4)C25—N9—C28—C2730.7 (5)
N1—P1—N3—C5172.2 (4)C25—C26—C27—C2833.4 (5)
N1—P1—N3—C88.5 (5)C26—C27—C28—N939.1 (5)
N1—C9—C10—Cl125.6 (4)C28—N9—C25—C269.9 (5)
N1—C9—C10—Cl2148.8 (3)C31—N11—C34—C335.5 (5)
N1—C9—C10—Cl393.0 (4)C31—C32—C33—C3435.1 (5)
N2—P1—O1—Nd199.5 (2)C32—C33—C34—N1118.5 (5)
N2—P1—N1—C9121.6 (3)C34—N11—C31—C3227.6 (5)
N2—P1—N3—C555.9 (4)C35—N12—C38—C3721.5 (4)
N2—P1—N3—C8124.8 (4)C35—C36—C37—C3839.4 (4)
N2—C1—C2—C337.2 (4)C36—C37—C38—N1237.3 (4)
N3—P1—O1—Nd1144.21 (19)C38—N12—C35—C363.2 (4)
N3—P1—N1—C9125.7 (3)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O10—H10A···N60.852.112.872 (4)148
O11—H11···N100.842.223.024 (6)160
C49—H49A···Cl110.982.823.637 (7)141
Continuous shape measures values for Nd1 and Na1 in the title compound top
OP-8 is an octagon, D8h; HPY-8 is a heptagonal pyramid, C7v; HBPY-8 is a hexagonal bipyramid, D6h; CU-8 is a cube, Oh; SAPR-8 is a square antiprism, D4d; TDD-8 is a triangular dodecahedron, D2d; JGBF-8 is a Johnson-gyrobifastigium (J26), D2d; JETBPY-8 is a Johnson-elongated triangular bipyramid (J14), D3h; JBTP-8 is a Johnson-biaugmented trigonal prism (J50), C2v; BTPR-8 is a biaugmented trigonal prism, C2v; JSD-8 is a snub disphenoid (J84), D2d; TT-8 is a triakis tetrahedron, Td; ETBPY-8 is an elongated trigonal bipyramid, D3h.
Nd1OP-8HPY-8HBPY-8CU-8SAPR-8TDD-8ETBPY-8
29.44122.88415.9609.4770.3882.31814.685
JGBF-8JETBPY-8JBTPR-8BTPR-8JSD-8TT-8-
27.7092.1641.9354.19710.28223.994-
Na1Hexagon (D6h)Pentagonal pyramid (C5v)Octahedron (Oh)Trigonal prism (D3h)Johnson pentagonal pyramid J2 (C5v)--
33.33418.0319.0984.98622.006--
Intermolecular Cl···Cl and Cl···H interactions in the title compound (Å) top
Atom 1Atom 2Symmetry atom 1Symmetry atom 2Contact distance
Cl6AC12x, y, z-1 + x, y, z3.419
Cl6BCl8x, y, zx, y, z3.038
Cl1H3Ax, y, z2 - x, 1 - y, 1 - z2.750
Cl4AH7Bx, y, z-1 + x, -1 + y, z2.770
Cl5AH24Ax, y, zx, y, z2.913
Cl5AH5Ax, y, z1 - x, 1 - y, 1 - z2.830
Cl5AH6Ax, y, z1 - x, 1 - y, 1 - z2.943
Cl5BH4Ax, y, zx, y, z2.517
Cl6AH24Cx, y, zx, y, z2.903
Cl7H48Cx, y, zx, -1 + y, z2.878
C18H37Ax, y, zx, -1 + y, z2.943
Cl9H31Ax, y, zx, y, z2.835
Cl11H38Bx, y, z1 - x, 1 - y, -z2.936
Cl11H49Ax, y, zx, y, z2.823
Cl12H12Bx, y, z-x, -y, -z2.874
 

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