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The asymmetric unit of the title structure, [Nd(C16H36N4O4)(H2O)](ClO4)3·1.25H2O, (I), contains two independent NdIII cations, six perchlorate anions and two and a half solvent water mol­ecules. Compound (I) is a product of a program exploring the formation of polynuclear metallo-nanoclusters from oligomerization of aziridineethanol in the presence of lanthanide(III) salts. Under moderately acidic or basic solutions protonation of alcoholic sites is maintained and no oligomerization via bridging alcoholic sites is found. The crystal structure contains a three-dimensional network of O—H...O hydrogen bonds.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536803023018/su6052sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536803023018/su6052Isup2.hkl
Contains datablock I

CCDC reference: 226657

Key indicators

  • Single-crystal X-ray study
  • T = 150 K
  • Mean [sigma](C-C) = 0.005 Å
  • Disorder in solvent or counterion
  • R factor = 0.033
  • wR factor = 0.082
  • Data-to-parameter ratio = 17.2

checkCIF/PLATON results

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Alert level C PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ .... ? PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............ 0.50 Ratio PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 2.03 PLAT142_ALERT_4_C su on b - Axis Small or Missing (x 100000) ..... 20 Ang. PLAT244_ALERT_4_C Low Solvent U(eq) as Compared to Neighbors .... Cl2 PLAT244_ALERT_4_C Low Solvent U(eq) as Compared to Neighbors .... Cl3 PLAT244_ALERT_4_C Low Solvent U(eq) as Compared to Neighbors .... Cl4 PLAT244_ALERT_4_C Low Solvent U(eq) as Compared to Neighbors .... Cl5 PLAT302_ALERT_4_C Anion/Solvent Disorder ......................... 2.00 Perc. PLAT417_ALERT_2_C Short Inter D-H..H-D H5OA .. H1WA = 2.12 Ang. PLAT417_ALERT_2_C Short Inter D-H..H-D H1B .. H3WA = 2.13 Ang. PLAT417_ALERT_2_C Short Inter D-H..H-D H2B .. H2WB = 2.12 Ang. PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 46 PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 6 Cl O4 PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 8 Cl O4
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 16 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 4 ALERT type 2 Indicator that the structure model may be wrong or deficient 0 ALERT type 3 Indicator that the structure quality may be low 9 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: COLLECT (Nonius, 1997-2002); cell refinement: DENZO-SMN (Otwinowski & Minor, 1997); data reduction: DENZO-SMN; program(s) used to solve structure: SIR92 (Altomare et al., 1993); program(s) used to refine structure: SHELXTL (Sheldrick, 2001); molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL.

Aqua[N,N',N'',N'''-tetrakis(2-hydroxyethyl)-1,4,7,10- tetrazacyclododecane-κ4N]neodymium(III) tris(perchlorate) 1.25-hydrate top
Crystal data top
[Nd(C16H36N4O4)(H2O)](ClO4)3·1.25H2OF(000) = 3372
Mr = 831.61Dx = 1.837 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybcCell parameters from 13799 reflections
a = 17.3365 (2) Åθ = 2.6–27.5°
b = 20.7247 (2) ŵ = 2.08 mm1
c = 17.8135 (2) ÅT = 150 K
β = 109.969 (1)°Block, purple
V = 6015.48 (11) Å30.36 × 0.32 × 0.32 mm
Z = 8
Data collection top
Nonius KappaCCD
diffractometer
13750 independent reflections
Radiation source: fine-focus sealed tube11579 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.034
Detector resolution: 9 pixels mm-1θmax = 27.5°, θmin = 2.6°
φ scans, and ω scans with κ offsetsh = 2222
Absorption correction: multi-scan
(DENZO-SMN; Otwinowski & Minor, 1997)
k = 2626
Tmin = 0.485, Tmax = 0.517l = 2321
60586 measured reflections
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.033Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.082H atoms treated by a mixture of independent and constrained refinement
S = 1.05 w = 1/[σ2(Fo2) + (0.0246P)2 + 16.909P]
where P = (Fo2 + 2Fc2)/3
13750 reflections(Δ/σ)max = 0.001
798 parametersΔρmax = 2.07 e Å3
11 restraintsΔρmin = 1.02 e Å3
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
xyzUiso*/UeqOcc. (<1)
Nd1A0.733533 (10)0.138413 (8)0.985022 (9)0.01511 (5)
O1A0.78267 (14)0.24532 (11)1.03881 (14)0.0237 (5)
H1A0.74590.28011.01790.028*
O2A0.79713 (15)0.16731 (11)0.88443 (14)0.0241 (5)
H2A0.78310.20830.85960.029*
O3A0.63793 (17)0.09180 (13)0.85991 (14)0.0323 (6)
H3A0.63410.11390.81210.039*
O4A0.61024 (15)0.17394 (12)1.01161 (14)0.0271 (5)
H4A0.56660.19020.96720.033*
O5A0.65251 (17)0.22310 (13)0.88870 (15)0.0290 (6)
H5OA0.6500.26080.9050.041 (13)*
H5OB0.6420.2250.83900.057 (16)*
N1A0.87582 (17)0.14321 (13)1.10938 (16)0.0212 (6)
N2A0.84669 (18)0.05643 (13)0.96893 (17)0.0228 (6)
N3A0.71897 (18)0.10153 (13)1.12493 (17)0.0223 (6)
N4A0.68956 (19)0.01419 (13)0.98612 (17)0.0246 (6)
C1A0.9308 (2)0.08905 (18)1.1074 (2)0.0284 (8)
H1AA0.91350.04991.12920.034*
H1AB0.98750.09961.14190.034*
C2A0.9297 (2)0.07520 (18)1.0230 (2)0.0276 (7)
H2AA0.94790.11411.00150.033*
H2AB0.96890.04001.02480.033*
C3A0.8298 (2)0.01152 (17)0.9863 (2)0.0294 (8)
H3AA0.85000.01831.04480.035*
H3AB0.86040.04110.96300.035*
C4A0.7396 (2)0.02803 (17)0.9531 (2)0.0288 (8)
H4AA0.72000.02360.89430.035*
H4AB0.73190.07360.96590.035*
C5A0.6977 (3)0.00850 (17)1.0677 (2)0.0302 (8)
H5AA0.75580.01951.09700.036*
H5AB0.66470.04821.06340.036*
C6A0.6698 (2)0.04157 (17)1.1147 (2)0.0275 (8)
H6AA0.61120.05171.08650.033*
H6AB0.67510.02381.16780.033*
C7A0.7995 (2)0.09037 (17)1.1884 (2)0.0255 (7)
H7AA0.82040.04731.18080.031*
H7AB0.79220.09071.24110.031*
C8A0.8620 (2)0.14109 (17)1.18752 (19)0.0241 (7)
H8AA0.84270.18391.19840.029*
H8AB0.91460.13171.23060.029*
C9A0.8601 (2)0.26210 (17)1.0980 (2)0.0250 (7)
H9AA0.85330.27041.15010.030*
H9AB0.88280.30141.08160.030*
C10A0.9165 (2)0.20559 (16)1.1042 (2)0.0236 (7)
H10A0.93420.20491.05690.028*
H10B0.96610.21081.15230.028*
C11A0.8530 (2)0.12872 (17)0.8596 (2)0.0256 (7)
H11A0.91000.14410.88540.031*
H11B0.83900.13130.80090.031*
C12A0.8446 (2)0.06055 (17)0.8843 (2)0.0268 (7)
H12A0.79210.04240.84850.032*
H12B0.88980.03420.87840.032*
C13A0.5876 (2)0.03544 (17)0.8508 (2)0.0290 (8)
H13A0.60330.00260.81840.035*
H13B0.52900.04660.82400.035*
C14A0.6016 (2)0.00979 (17)0.9347 (2)0.0286 (8)
H14A0.56790.03490.95940.034*
H14B0.58370.03580.93130.034*
C15A0.5965 (2)0.17293 (18)1.0870 (2)0.0259 (7)
H15A0.55440.14041.08590.031*
H15B0.57740.21571.09820.031*
C16A0.6770 (2)0.15609 (17)1.1502 (2)0.0254 (7)
H16A0.71320.19441.16170.030*
H16B0.66720.14411.20000.030*
Nd1B0.245253 (10)0.352088 (8)0.993684 (9)0.01539 (5)
O1B0.16418 (17)0.28775 (11)1.05465 (16)0.0299 (6)
H1B0.17000.24221.05310.036*
O2B0.11598 (15)0.35878 (11)0.88130 (14)0.0261 (5)
H2B0.08280.32110.87050.031*
O3B0.29512 (15)0.33842 (12)0.88202 (14)0.0257 (5)
H3B0.26200.31290.83870.031*
O4B0.34703 (15)0.26793 (12)1.05788 (14)0.0259 (5)
H4B0.35300.23461.02360.031*
O5B0.20647 (16)0.24145 (12)0.92671 (15)0.0265 (5)
H5OC0.2350.2250.9020.064 (17)*
H5OD0.1570.2300.9070.08 (2)*
N1B0.17744 (17)0.41560 (13)1.08748 (17)0.0214 (6)
N2B0.19126 (17)0.47049 (13)0.93883 (16)0.0206 (6)
N3B0.35323 (17)0.37651 (13)1.14038 (16)0.0211 (6)
N4B0.36586 (17)0.43128 (13)0.98945 (16)0.0219 (6)
C1B0.1613 (2)0.48490 (16)1.0647 (2)0.0273 (7)
H1BA0.21240.50991.08910.033*
H1BB0.11970.50181.08640.033*
C2B0.1311 (2)0.49469 (17)0.9753 (2)0.0266 (7)
H2BA0.07830.47170.95110.032*
H2BB0.12120.54120.96330.032*
C3B0.2597 (2)0.51746 (16)0.9545 (2)0.0273 (7)
H3BA0.27670.53181.01080.033*
H3BB0.24030.55580.92010.033*
C4B0.3333 (2)0.48874 (16)0.9386 (2)0.0274 (7)
H4BA0.31710.47620.88160.033*
H4BB0.37710.52170.94920.033*
C5B0.4168 (2)0.45374 (17)1.0708 (2)0.0270 (7)
H5BA0.38900.49071.08600.032*
H5BB0.47040.46911.06940.032*
C6B0.4316 (2)0.40161 (18)1.1337 (2)0.0271 (7)
H6BA0.46190.36551.12020.033*
H6BB0.46620.41921.18600.033*
C7B0.3200 (2)0.42416 (17)1.1841 (2)0.0249 (7)
H7BA0.32560.46811.16490.030*
H7BB0.35270.42221.24170.030*
C8B0.2304 (2)0.41170 (18)1.1728 (2)0.0258 (7)
H8BA0.22500.36831.19380.031*
H8BB0.21160.44381.20400.031*
C9B0.1085 (2)0.31148 (17)1.0927 (2)0.0266 (7)
H9BA0.13150.30431.15110.032*
H9BB0.05500.28891.07140.032*
C10B0.0977 (2)0.38228 (17)1.0747 (2)0.0260 (7)
H10C0.06170.38831.01850.031*
H10D0.07030.40231.10940.031*
C11B0.0845 (2)0.41302 (17)0.8299 (2)0.0257 (7)
H11C0.03430.42970.83770.031*
H11D0.07050.40000.77330.031*
C12B0.1501 (2)0.46420 (16)0.8508 (2)0.0256 (7)
H12C0.19160.45320.82600.031*
H12D0.12530.50610.82860.031*
C13B0.3692 (2)0.36461 (17)0.8743 (2)0.0256 (7)
H13C0.35580.39880.83300.031*
H13D0.40080.33030.85920.031*
C14B0.4177 (2)0.39215 (17)0.9548 (2)0.0252 (7)
H14C0.44330.35640.99180.030*
H14D0.46230.41960.94950.030*
C15B0.3985 (2)0.26261 (17)1.1403 (2)0.0264 (7)
H15C0.45670.26901.14590.032*
H15D0.39250.21941.16140.032*
C16B0.3708 (2)0.31455 (17)1.1853 (2)0.0257 (7)
H16C0.32070.29981.19510.031*
H16D0.41410.32161.23780.031*
Cl10.39872 (5)0.17148 (4)0.91115 (5)0.02512 (17)
O1S0.45690 (17)0.22340 (13)0.9209 (2)0.0445 (8)
O2S0.43108 (18)0.11359 (13)0.88922 (17)0.0369 (6)
O3S0.38594 (18)0.16118 (12)0.98666 (15)0.0336 (6)
O4S0.32233 (16)0.18856 (15)0.85131 (16)0.0369 (6)
Cl20.04732 (6)0.08836 (5)0.77834 (6)0.0367 (2)
O5S0.1307 (3)0.1068 (3)0.8219 (4)0.114 (2)
O6S0.0081 (4)0.1431 (2)0.7381 (3)0.0946 (17)
O7S0.0525 (3)0.03718 (17)0.7277 (2)0.0675 (11)
O8S0.0139 (3)0.06754 (19)0.8356 (3)0.0723 (12)
Cl30.18957 (6)0.35053 (4)0.67175 (5)0.02794 (18)
O9S0.1099 (3)0.3528 (3)0.6174 (4)0.120 (2)
O10S0.2368 (3)0.32891 (19)0.6272 (4)0.1032 (19)
O11S0.1907 (3)0.30593 (18)0.73209 (19)0.0937 (18)
O12S0.2159 (3)0.41240 (15)0.7031 (2)0.0757 (14)
Cl40.65261 (5)0.35010 (4)1.17459 (5)0.02583 (17)
O13S0.6158 (2)0.3120 (2)1.22113 (18)0.0612 (10)
O14S0.6683 (2)0.41331 (15)1.20881 (18)0.0536 (9)
O15S0.72588 (19)0.32179 (17)1.17392 (19)0.0500 (8)
O16S0.59495 (17)0.35403 (14)1.09397 (15)0.0353 (6)
Cl50.55025 (6)0.40029 (4)0.78407 (5)0.02911 (19)
O17S0.5371 (3)0.33255 (16)0.7788 (2)0.0743 (13)
O18S0.5417 (2)0.42678 (19)0.70815 (18)0.0590 (10)
O19S0.49349 (19)0.43188 (16)0.81440 (18)0.0447 (7)
O20S0.63356 (17)0.41265 (14)0.83778 (17)0.0371 (6)
Cl60.12378 (5)0.32765 (4)0.90216 (5)0.02506 (17)
O21S0.1643 (2)0.35535 (14)0.95243 (19)0.0459 (8)
O22S0.08307 (18)0.37698 (13)0.87344 (16)0.0343 (6)
O23S0.06514 (18)0.27963 (14)0.94615 (17)0.0398 (7)
O24S0.18361 (18)0.29549 (14)0.83590 (16)0.0389 (7)
O1W0.66405 (17)0.33397 (13)0.97337 (16)0.0302 (6)
H1WA0.6530.3600.9350.074 (19)*
H1WB0.6290.3410.9950.08 (2)*
O2W0.0280 (3)0.2518 (2)0.8398 (3)0.0875 (17)
H2WA0.02040.21870.81110.10 (2)*
H2WB0.00340.24770.86640.10 (2)*
O3W0.0874 (6)0.1674 (2)0.95339 (11)0.096 (3)0.50
H3WA0.09410.16141.00190.144*0.50
H3WB0.06620.13860.91940.144*0.50
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Nd1A0.01626 (9)0.01601 (8)0.01366 (8)0.00008 (6)0.00589 (7)0.00026 (6)
O1A0.0219 (12)0.0191 (11)0.0251 (12)0.0001 (9)0.0013 (10)0.0016 (9)
O2A0.0278 (13)0.0237 (12)0.0258 (12)0.0043 (10)0.0156 (11)0.0020 (9)
O3A0.0405 (16)0.0341 (14)0.0194 (12)0.0188 (12)0.0066 (11)0.0007 (10)
O4A0.0232 (13)0.0376 (14)0.0223 (12)0.0047 (10)0.0100 (10)0.0040 (10)
O5A0.0366 (15)0.0284 (14)0.0202 (13)0.0086 (11)0.0074 (11)0.0011 (10)
N1A0.0225 (14)0.0239 (14)0.0170 (13)0.0036 (11)0.0066 (11)0.0012 (10)
N2A0.0240 (15)0.0217 (14)0.0237 (14)0.0009 (11)0.0093 (12)0.0013 (11)
N3A0.0250 (15)0.0212 (14)0.0202 (14)0.0029 (11)0.0072 (12)0.0006 (10)
N4A0.0310 (16)0.0192 (14)0.0252 (15)0.0010 (12)0.0116 (13)0.0015 (11)
C1A0.0255 (18)0.0303 (18)0.0249 (18)0.0091 (15)0.0025 (15)0.0011 (14)
C2A0.0230 (18)0.0328 (19)0.0264 (18)0.0078 (14)0.0079 (15)0.0039 (14)
C3A0.035 (2)0.0207 (17)0.0330 (19)0.0072 (14)0.0123 (17)0.0006 (14)
C4A0.038 (2)0.0188 (16)0.0324 (19)0.0010 (14)0.0152 (17)0.0047 (14)
C5A0.045 (2)0.0208 (17)0.0259 (18)0.0050 (15)0.0131 (17)0.0029 (13)
C6A0.036 (2)0.0258 (18)0.0228 (17)0.0084 (15)0.0124 (16)0.0011 (13)
C7A0.0294 (19)0.0286 (18)0.0172 (16)0.0004 (14)0.0061 (14)0.0043 (13)
C8A0.0248 (17)0.0308 (18)0.0160 (15)0.0023 (14)0.0062 (14)0.0004 (13)
C9A0.0227 (17)0.0263 (17)0.0229 (17)0.0048 (13)0.0039 (14)0.0051 (13)
C10A0.0225 (17)0.0278 (17)0.0200 (16)0.0026 (13)0.0067 (14)0.0010 (13)
C11A0.0220 (17)0.0348 (19)0.0243 (17)0.0002 (14)0.0134 (15)0.0040 (14)
C12A0.0293 (19)0.0306 (18)0.0229 (17)0.0033 (14)0.0120 (15)0.0057 (14)
C13A0.031 (2)0.0281 (18)0.0263 (18)0.0116 (15)0.0078 (16)0.0072 (14)
C14A0.030 (2)0.0254 (18)0.0313 (19)0.0083 (14)0.0120 (16)0.0048 (14)
C15A0.0247 (18)0.0324 (19)0.0242 (17)0.0005 (14)0.0133 (15)0.0019 (14)
C16A0.0290 (19)0.0272 (17)0.0223 (17)0.0023 (14)0.0118 (15)0.0029 (13)
Nd1B0.01693 (9)0.01546 (8)0.01417 (8)0.00165 (6)0.00580 (7)0.00062 (6)
O1B0.0421 (16)0.0190 (12)0.0390 (15)0.0019 (10)0.0274 (13)0.0030 (10)
O2B0.0235 (13)0.0220 (12)0.0254 (12)0.0026 (9)0.0012 (10)0.0024 (9)
O3B0.0296 (13)0.0306 (13)0.0200 (12)0.0106 (10)0.0123 (10)0.0065 (10)
O4B0.0294 (13)0.0271 (12)0.0179 (11)0.0065 (10)0.0037 (10)0.0024 (9)
O5B0.0237 (14)0.0261 (13)0.0290 (13)0.0012 (10)0.0083 (11)0.0052 (10)
N1B0.0222 (14)0.0196 (13)0.0230 (14)0.0017 (11)0.0086 (12)0.0013 (11)
N2B0.0220 (14)0.0177 (13)0.0213 (14)0.0016 (11)0.0063 (12)0.0006 (10)
N3B0.0215 (14)0.0238 (14)0.0177 (13)0.0005 (11)0.0061 (11)0.0032 (11)
N4B0.0224 (14)0.0221 (14)0.0215 (14)0.0040 (11)0.0076 (12)0.0009 (11)
C1B0.035 (2)0.0213 (17)0.0268 (18)0.0055 (14)0.0117 (16)0.0011 (13)
C2B0.0293 (19)0.0227 (17)0.0291 (18)0.0045 (14)0.0116 (16)0.0023 (13)
C3B0.033 (2)0.0180 (16)0.0307 (19)0.0044 (14)0.0107 (16)0.0004 (13)
C4B0.0290 (19)0.0215 (17)0.0326 (19)0.0057 (14)0.0117 (16)0.0034 (14)
C5B0.0246 (18)0.0292 (18)0.0264 (18)0.0078 (14)0.0074 (15)0.0039 (14)
C6B0.0207 (17)0.037 (2)0.0232 (17)0.0057 (14)0.0067 (14)0.0044 (14)
C7B0.0275 (18)0.0290 (18)0.0183 (16)0.0007 (14)0.0079 (14)0.0053 (13)
C8B0.0297 (19)0.0289 (18)0.0201 (16)0.0019 (14)0.0103 (15)0.0017 (13)
C9B0.0262 (18)0.0305 (19)0.0267 (18)0.0015 (14)0.0137 (15)0.0014 (14)
C10B0.0234 (18)0.0294 (18)0.0259 (17)0.0006 (14)0.0094 (15)0.0005 (14)
C11B0.0257 (18)0.0257 (17)0.0217 (17)0.0003 (14)0.0028 (14)0.0048 (13)
C12B0.0305 (19)0.0224 (17)0.0222 (17)0.0017 (14)0.0067 (15)0.0047 (13)
C13B0.0280 (18)0.0291 (18)0.0248 (17)0.0057 (14)0.0155 (15)0.0013 (13)
C14B0.0232 (17)0.0299 (18)0.0242 (17)0.0018 (14)0.0105 (15)0.0006 (13)
C15B0.0266 (18)0.0298 (18)0.0201 (16)0.0053 (14)0.0045 (14)0.0033 (13)
C16B0.0297 (19)0.0294 (18)0.0170 (16)0.0021 (14)0.0066 (14)0.0017 (13)
Cl10.0252 (4)0.0249 (4)0.0264 (4)0.0006 (3)0.0104 (3)0.0008 (3)
O1S0.0299 (15)0.0283 (14)0.067 (2)0.0054 (12)0.0067 (14)0.0145 (14)
O2S0.0413 (16)0.0331 (15)0.0440 (16)0.0077 (12)0.0246 (14)0.0057 (12)
O3S0.0505 (17)0.0265 (13)0.0287 (14)0.0020 (12)0.0198 (13)0.0029 (10)
O4S0.0254 (14)0.0541 (18)0.0285 (14)0.0043 (12)0.0056 (12)0.0034 (12)
Cl20.0420 (6)0.0293 (5)0.0461 (6)0.0049 (4)0.0246 (5)0.0080 (4)
O5S0.063 (3)0.156 (5)0.121 (4)0.039 (3)0.028 (3)0.044 (4)
O6S0.165 (5)0.061 (3)0.057 (2)0.047 (3)0.036 (3)0.023 (2)
O7S0.103 (3)0.0398 (19)0.078 (3)0.0084 (19)0.056 (3)0.0144 (17)
O8S0.095 (3)0.068 (2)0.084 (3)0.023 (2)0.071 (3)0.029 (2)
Cl30.0356 (5)0.0263 (4)0.0207 (4)0.0006 (3)0.0080 (4)0.0019 (3)
O9S0.047 (3)0.113 (4)0.158 (5)0.019 (3)0.020 (3)0.050 (4)
O10S0.131 (4)0.048 (2)0.190 (6)0.008 (2)0.131 (4)0.019 (3)
O11S0.184 (5)0.049 (2)0.0254 (17)0.057 (3)0.006 (2)0.0041 (15)
O12S0.169 (5)0.0253 (16)0.046 (2)0.015 (2)0.054 (3)0.0097 (14)
Cl40.0272 (4)0.0310 (4)0.0183 (4)0.0036 (3)0.0065 (3)0.0012 (3)
O13S0.048 (2)0.100 (3)0.0308 (16)0.0232 (19)0.0069 (15)0.0244 (17)
O14S0.081 (3)0.0326 (16)0.0376 (17)0.0099 (16)0.0080 (17)0.0091 (13)
O15S0.0335 (17)0.067 (2)0.0444 (18)0.0169 (15)0.0060 (14)0.0127 (15)
O16S0.0292 (14)0.0558 (18)0.0192 (12)0.0064 (12)0.0061 (11)0.0043 (11)
Cl50.0386 (5)0.0265 (4)0.0234 (4)0.0036 (3)0.0122 (4)0.0011 (3)
O17S0.077 (3)0.0265 (17)0.084 (3)0.0069 (17)0.017 (2)0.0080 (17)
O18S0.060 (2)0.094 (3)0.0316 (16)0.043 (2)0.0269 (16)0.0275 (17)
O19S0.0399 (17)0.063 (2)0.0419 (17)0.0076 (15)0.0280 (14)0.0115 (15)
O20S0.0331 (15)0.0359 (15)0.0390 (16)0.0007 (12)0.0081 (13)0.0066 (12)
Cl60.0317 (5)0.0242 (4)0.0209 (4)0.0032 (3)0.0110 (3)0.0020 (3)
O21S0.070 (2)0.0355 (16)0.0490 (18)0.0018 (14)0.0423 (18)0.0018 (13)
O22S0.0424 (16)0.0337 (14)0.0305 (14)0.0121 (12)0.0175 (13)0.0030 (11)
O23S0.0345 (16)0.0430 (16)0.0367 (16)0.0047 (13)0.0056 (13)0.0134 (13)
O24S0.0422 (17)0.0364 (15)0.0296 (14)0.0122 (13)0.0010 (13)0.0048 (11)
O1W0.0382 (16)0.0269 (13)0.0273 (14)0.0076 (11)0.0137 (12)0.0034 (11)
O2W0.065 (3)0.064 (3)0.160 (5)0.043 (2)0.072 (3)0.075 (3)
O3W0.118 (8)0.086 (7)0.070 (6)0.021 (6)0.013 (6)0.004 (5)
Geometric parameters (Å, º) top
Nd1A—O1A2.448 (2)O4B—C15B1.438 (4)
Nd1A—O4A2.455 (2)O4B—H4B0.9500
Nd1A—O3A2.475 (2)O5B—H5OC0.840
Nd1A—O2A2.477 (2)O5B—H5OD0.840
Nd1A—O5A2.520 (3)N1B—C8B1.486 (4)
Nd1A—N2A2.684 (3)N1B—C10B1.491 (4)
Nd1A—N4A2.687 (3)N1B—C1B1.493 (4)
Nd1A—N1A2.696 (3)N2B—C3B1.486 (4)
Nd1A—N3A2.700 (3)N2B—C12B1.491 (4)
O1A—C9A1.438 (4)N2B—C2B1.491 (4)
O1A—H1A0.9500N3B—C16B1.488 (4)
O2A—C11A1.437 (4)N3B—C7B1.490 (4)
O2A—H2A0.9500N3B—C6B1.497 (4)
O3A—C13A1.434 (4)N4B—C4B1.486 (4)
O3A—H3A0.9500N4B—C5B1.491 (4)
O4A—C15A1.442 (4)N4B—C14B1.492 (4)
O4A—H4A0.9500C1B—C2B1.511 (5)
O5A—H5OA0.840C1B—H1BA0.9900
O5A—H5OB0.840C1B—H1BB0.9900
N1A—C1A1.481 (4)C2B—H2BA0.9900
N1A—C10A1.491 (4)C2B—H2BB0.9900
N1A—C8A1.492 (4)C3B—C4B1.520 (5)
N2A—C2A1.484 (5)C3B—H3BA0.9900
N2A—C3A1.492 (4)C3B—H3BB0.9900
N2A—C12A1.497 (4)C4B—H4BA0.9900
N3A—C6A1.483 (4)C4B—H4BB0.9900
N3A—C7A1.484 (4)C5B—C6B1.515 (5)
N3A—C16A1.495 (4)C5B—H5BA0.9900
N4A—C4A1.487 (4)C5B—H5BB0.9900
N4A—C5A1.487 (4)C6B—H6BA0.9900
N4A—C14A1.489 (5)C6B—H6BB0.9900
C1A—C2A1.525 (5)C7B—C8B1.518 (5)
C1A—H1AA0.9900C7B—H7BA0.9900
C1A—H1AB0.9900C7B—H7BB0.9900
C2A—H2AA0.9900C8B—H8BA0.9900
C2A—H2AB0.9900C8B—H8BB0.9900
C3A—C4A1.510 (5)C9B—C10B1.500 (5)
C3A—H3AA0.9900C9B—H9BA0.9900
C3A—H3AB0.9900C9B—H9BB0.9900
C4A—H4AA0.9900C10B—H10C0.9900
C4A—H4AB0.9900C10B—H10D0.9900
C5A—C6A1.513 (5)C11B—C12B1.507 (5)
C5A—H5AA0.9900C11B—H11C0.9900
C5A—H5AB0.9900C11B—H11D0.9900
C6A—H6AA0.9900C12B—H12C0.9900
C6A—H6AB0.9900C12B—H12D0.9900
C7A—C8A1.513 (5)C13B—C14B1.505 (5)
C7A—H7AA0.9900C13B—H13C0.9900
C7A—H7AB0.9900C13B—H13D0.9900
C8A—H8AA0.9900C14B—H14C0.9900
C8A—H8AB0.9900C14B—H14D0.9900
C9A—C10A1.505 (5)C15B—C16B1.515 (5)
C9A—H9AA0.9900C15B—H15C0.9900
C9A—H9AB0.9900C15B—H15D0.9900
C10A—H10A0.9900C16B—H16C0.9900
C10A—H10B0.9900C16B—H16D0.9900
C11A—C12A1.502 (5)Cl1—O4S1.432 (3)
C11A—H11A0.9900Cl1—O2S1.434 (3)
C11A—H11B0.9900Cl1—O1S1.444 (3)
C12A—H12A0.9900Cl1—O3S1.452 (3)
C12A—H12B0.9900Cl2—O6S1.389 (4)
C13A—C14A1.526 (5)Cl2—O8S1.403 (3)
C13A—H13A0.9900Cl2—O7S1.415 (3)
C13A—H13B0.9900Cl2—O5S1.439 (5)
C14A—H14A0.9900Cl3—O9S1.391 (5)
C14A—H14B0.9900Cl3—O10S1.394 (4)
C15A—C16A1.504 (5)Cl3—O12S1.410 (3)
C15A—H15A0.9900Cl3—O11S1.413 (3)
C15A—H15B0.9900Cl4—O15S1.403 (3)
C16A—H16A0.9900Cl4—O14S1.431 (3)
C16A—H16B0.9900Cl4—O13S1.443 (3)
Nd1B—O3B2.441 (2)Cl4—O16S1.445 (3)
Nd1B—O1B2.445 (2)Cl5—O18S1.420 (3)
Nd1B—O2B2.446 (2)Cl5—O17S1.420 (3)
Nd1B—O4B2.467 (2)Cl5—O19S1.432 (3)
Nd1B—O5B2.566 (2)Cl5—O20S1.457 (3)
Nd1B—N4B2.679 (3)Cl6—O22S1.432 (3)
Nd1B—N2B2.688 (3)Cl6—O21S1.434 (3)
Nd1B—N3B2.692 (3)Cl6—O24S1.441 (3)
Nd1B—N1B2.692 (3)Cl6—O23S1.447 (3)
O1B—C9B1.443 (4)O1W—H1WA0.840
O1B—H1B0.9500O1W—H1WB0.840
O2B—C11B1.435 (4)O2W—H2WA0.840
O2B—H2B0.9500O2W—H2WB0.840
O3B—C13B1.443 (4)O3W—H3WA0.840
O3B—H3B0.9500O3W—H3WB0.840
O1A—Nd1A—O4A82.10 (8)N4B—Nd1B—N2B66.97 (9)
O1A—Nd1A—O3A137.92 (8)O3B—Nd1B—N3B119.37 (8)
O4A—Nd1A—O3A86.07 (9)O1B—Nd1B—N3B89.20 (9)
O1A—Nd1A—O2A83.28 (8)O2B—Nd1B—N3B157.31 (8)
O4A—Nd1A—O2A134.36 (8)O4B—Nd1B—N3B62.15 (8)
O3A—Nd1A—O2A76.68 (8)O5B—Nd1B—N3B127.17 (8)
O1A—Nd1A—O5A71.02 (8)N4B—Nd1B—N3B67.76 (8)
O4A—Nd1A—O5A66.61 (8)N2B—Nd1B—N3B102.80 (8)
O3A—Nd1A—O5A67.21 (9)O3B—Nd1B—N1B156.02 (8)
O2A—Nd1A—O5A67.75 (8)O1B—Nd1B—N1B63.37 (8)
O1A—Nd1A—N2A116.45 (8)O2B—Nd1B—N1B90.46 (9)
O4A—Nd1A—N2A157.96 (8)O4B—Nd1B—N1B116.92 (8)
O3A—Nd1A—N2A86.89 (9)O5B—Nd1B—N1B128.66 (8)
O2A—Nd1A—N2A63.48 (8)N4B—Nd1B—N1B103.20 (8)
O5A—Nd1A—N2A128.75 (8)N2B—Nd1B—N1B66.90 (8)
O1A—Nd1A—N4A157.79 (8)N3B—Nd1B—N1B67.16 (8)
O4A—Nd1A—N4A91.04 (9)C9B—O1B—Nd1B127.0 (2)
O3A—Nd1A—N4A61.84 (9)C9B—O1B—H1B116.5
O2A—Nd1A—N4A115.75 (8)Nd1B—O1B—H1B116.5
O5A—Nd1A—N4A125.36 (9)C11B—O2B—Nd1B127.54 (19)
N2A—Nd1A—N4A67.27 (9)C11B—O2B—H2B116.2
O1A—Nd1A—N1A63.04 (8)Nd1B—O2B—H2B116.2
O4A—Nd1A—N1A116.29 (8)C13B—O3B—Nd1B127.44 (19)
O3A—Nd1A—N1A153.86 (9)C13B—O3B—H3B116.3
O2A—Nd1A—N1A94.42 (8)Nd1B—O3B—H3B116.3
O5A—Nd1A—N1A132.41 (9)C15B—O4B—Nd1B128.6 (2)
N2A—Nd1A—N1A67.30 (8)C15B—O4B—H4B115.7
N4A—Nd1A—N1A102.22 (9)Nd1B—O4B—H4B115.7
O1A—Nd1A—N3A91.42 (8)Nd1B—O5B—H5OC120
O4A—Nd1A—N3A62.92 (8)Nd1B—O5B—H5OD120
O3A—Nd1A—N3A118.41 (8)H5OC—O5B—H5OD112
O2A—Nd1A—N3A160.28 (8)C8B—N1B—C10B110.3 (3)
O5A—Nd1A—N3A128.29 (9)C8B—N1B—C1B108.9 (3)
N2A—Nd1A—N3A102.80 (9)C10B—N1B—C1B109.0 (3)
N4A—Nd1A—N3A66.78 (8)C8B—N1B—Nd1B111.11 (19)
N1A—Nd1A—N3A66.40 (8)C10B—N1B—Nd1B104.91 (19)
C9A—O1A—Nd1A128.22 (19)C1B—N1B—Nd1B112.5 (2)
C9A—O1A—H1A115.9C3B—N2B—C12B108.6 (3)
Nd1A—O1A—H1A115.9C3B—N2B—C2B109.3 (3)
C11A—O2A—Nd1A127.0 (2)C12B—N2B—C2B109.5 (3)
C11A—O2A—H2A116.5C3B—N2B—Nd1B111.9 (2)
Nd1A—O2A—H2A116.5C12B—N2B—Nd1B106.54 (19)
C13A—O3A—Nd1A127.9 (2)C2B—N2B—Nd1B110.92 (19)
C13A—O3A—H3A116.0C16B—N3B—C7B109.6 (3)
Nd1A—O3A—H3A116.0C16B—N3B—C6B108.5 (3)
C15A—O4A—Nd1A127.4 (2)C7B—N3B—C6B109.5 (3)
C15A—O4A—H4A116.3C16B—N3B—Nd1B107.83 (19)
Nd1A—O4A—H4A116.3C7B—N3B—Nd1B111.5 (2)
Nd1A—O5A—H5OA120C6B—N3B—Nd1B109.72 (19)
Nd1A—O5A—H5OB129C4B—N4B—C5B108.5 (3)
H5OA—O5A—H5OB107C4B—N4B—C14B109.9 (3)
C1A—N1A—C10A109.5 (3)C5B—N4B—C14B109.4 (3)
C1A—N1A—C8A108.1 (3)C4B—N4B—Nd1B111.8 (2)
C10A—N1A—C8A108.3 (3)C5B—N4B—Nd1B111.89 (19)
C1A—N1A—Nd1A111.6 (2)C14B—N4B—Nd1B105.36 (19)
C10A—N1A—Nd1A107.51 (19)N1B—C1B—C2B112.4 (3)
C8A—N1A—Nd1A111.8 (2)N1B—C1B—H1BA109.1
C2A—N2A—C3A109.2 (3)C2B—C1B—H1BA109.1
C2A—N2A—C12A108.8 (3)N1B—C1B—H1BB109.1
C3A—N2A—C12A108.9 (3)C2B—C1B—H1BB109.1
C2A—N2A—Nd1A110.30 (19)H1BA—C1B—H1BB107.9
C3A—N2A—Nd1A111.9 (2)N2B—C2B—C1B111.8 (3)
C12A—N2A—Nd1A107.7 (2)N2B—C2B—H2BA109.2
C6A—N3A—C7A108.4 (3)C1B—C2B—H2BA109.2
C6A—N3A—C16A110.6 (3)N2B—C2B—H2BB109.2
C7A—N3A—C16A108.5 (3)C1B—C2B—H2BB109.2
C6A—N3A—Nd1A110.78 (19)H2BA—C2B—H2BB107.9
C7A—N3A—Nd1A112.8 (2)N2B—C3B—C4B112.1 (3)
C16A—N3A—Nd1A105.80 (19)N2B—C3B—H3BA109.2
C4A—N4A—C5A109.1 (3)C4B—C3B—H3BA109.2
C4A—N4A—C14A109.5 (3)N2B—C3B—H3BB109.2
C5A—N4A—C14A108.5 (3)C4B—C3B—H3BB109.2
C4A—N4A—Nd1A110.8 (2)H3BA—C3B—H3BB107.9
C5A—N4A—Nd1A112.2 (2)N4B—C4B—C3B111.6 (3)
C14A—N4A—Nd1A106.7 (2)N4B—C4B—H4BA109.3
N1A—C1A—C2A112.0 (3)C3B—C4B—H4BA109.3
N1A—C1A—H1AA109.2N4B—C4B—H4BB109.3
C2A—C1A—H1AA109.2C3B—C4B—H4BB109.3
N1A—C1A—H1AB109.2H4BA—C4B—H4BB108.0
C2A—C1A—H1AB109.2N4B—C5B—C6B113.0 (3)
H1AA—C1A—H1AB107.9N4B—C5B—H5BA109.0
N2A—C2A—C1A111.8 (3)C6B—C5B—H5BA109.0
N2A—C2A—H2AA109.3N4B—C5B—H5BB109.0
C1A—C2A—H2AA109.3C6B—C5B—H5BB109.0
N2A—C2A—H2AB109.3H5BA—C5B—H5BB107.8
C1A—C2A—H2AB109.3N3B—C6B—C5B112.2 (3)
H2AA—C2A—H2AB107.9N3B—C6B—H6BA109.2
N2A—C3A—C4A112.5 (3)C5B—C6B—H6BA109.2
N2A—C3A—H3AA109.1N3B—C6B—H6BB109.2
C4A—C3A—H3AA109.1C5B—C6B—H6BB109.2
N2A—C3A—H3AB109.1H6BA—C6B—H6BB107.9
C4A—C3A—H3AB109.1N3B—C7B—C8B112.3 (3)
H3AA—C3A—H3AB107.8N3B—C7B—H7BA109.2
N4A—C4A—C3A112.2 (3)C8B—C7B—H7BA109.2
N4A—C4A—H4AA109.2N3B—C7B—H7BB109.2
C3A—C4A—H4AA109.2C8B—C7B—H7BB109.2
N4A—C4A—H4AB109.2H7BA—C7B—H7BB107.9
C3A—C4A—H4AB109.2N1B—C8B—C7B111.9 (3)
H4AA—C4A—H4AB107.9N1B—C8B—H8BA109.2
N4A—C5A—C6A112.5 (3)C7B—C8B—H8BA109.2
N4A—C5A—H5AA109.1N1B—C8B—H8BB109.2
C6A—C5A—H5AA109.1C7B—C8B—H8BB109.2
N4A—C5A—H5AB109.1H8BA—C8B—H8BB107.9
C6A—C5A—H5AB109.1O1B—C9B—C10B106.7 (3)
H5AA—C5A—H5AB107.8O1B—C9B—H9BA110.4
N3A—C6A—C5A111.3 (3)C10B—C9B—H9BA110.4
N3A—C6A—H6AA109.4O1B—C9B—H9BB110.4
C5A—C6A—H6AA109.4C10B—C9B—H9BB110.4
N3A—C6A—H6AB109.4H9BA—C9B—H9BB108.6
C5A—C6A—H6AB109.4N1B—C10B—C9B112.3 (3)
H6AA—C6A—H6AB108.0N1B—C10B—H10C109.1
N3A—C7A—C8A112.0 (3)C9B—C10B—H10C109.1
N3A—C7A—H7AA109.2N1B—C10B—H10D109.1
C8A—C7A—H7AA109.2C9B—C10B—H10D109.1
N3A—C7A—H7AB109.2H10C—C10B—H10D107.9
C8A—C7A—H7AB109.2O2B—C11B—C12B107.6 (3)
H7AA—C7A—H7AB107.9O2B—C11B—H11C110.2
N1A—C8A—C7A111.9 (3)C12B—C11B—H11C110.2
N1A—C8A—H8AA109.2O2B—C11B—H11D110.2
C7A—C8A—H8AA109.2C12B—C11B—H11D110.2
N1A—C8A—H8AB109.2H11C—C11B—H11D108.5
C7A—C8A—H8AB109.2N2B—C12B—C11B111.8 (3)
H8AA—C8A—H8AB107.9N2B—C12B—H12C109.3
O1A—C9A—C10A106.7 (3)C11B—C12B—H12C109.3
O1A—C9A—H9AA110.4N2B—C12B—H12D109.3
C10A—C9A—H9AA110.4C11B—C12B—H12D109.3
O1A—C9A—H9AB110.4H12C—C12B—H12D107.9
C10A—C9A—H9AB110.4O3B—C13B—C14B106.2 (3)
H9AA—C9A—H9AB108.6O3B—C13B—H13C110.5
N1A—C10A—C9A111.7 (3)C14B—C13B—H13C110.5
N1A—C10A—H10A109.3O3B—C13B—H13D110.5
C9A—C10A—H10A109.3C14B—C13B—H13D110.5
N1A—C10A—H10B109.3H13C—C13B—H13D108.7
C9A—C10A—H10B109.3N4B—C14B—C13B112.4 (3)
H10A—C10A—H10B107.9N4B—C14B—H14C109.1
O2A—C11A—C12A106.9 (3)C13B—C14B—H14C109.1
O2A—C11A—H11A110.4N4B—C14B—H14D109.1
C12A—C11A—H11A110.4C13B—C14B—H14D109.1
O2A—C11A—H11B110.4H14C—C14B—H14D107.9
C12A—C11A—H11B110.4O4B—C15B—C16B106.7 (3)
H11A—C11A—H11B108.6O4B—C15B—H15C110.4
N2A—C12A—C11A112.2 (3)C16B—C15B—H15C110.4
N2A—C12A—H12A109.2O4B—C15B—H15D110.4
C11A—C12A—H12A109.2C16B—C15B—H15D110.4
N2A—C12A—H12B109.2H15C—C15B—H15D108.6
C11A—C12A—H12B109.2N3B—C16B—C15B111.8 (3)
H12A—C12A—H12B107.9N3B—C16B—H16C109.2
O3A—C13A—C14A106.6 (3)C15B—C16B—H16C109.2
O3A—C13A—H13A110.4N3B—C16B—H16D109.2
C14A—C13A—H13A110.4C15B—C16B—H16D109.2
O3A—C13A—H13B110.4H16C—C16B—H16D107.9
C14A—C13A—H13B110.4O4S—Cl1—O2S110.64 (18)
H13A—C13A—H13B108.6O4S—Cl1—O1S109.61 (18)
N4A—C14A—C13A111.6 (3)O2S—Cl1—O1S109.51 (18)
N4A—C14A—H14A109.3O4S—Cl1—O3S109.32 (17)
C13A—C14A—H14A109.3O2S—Cl1—O3S109.09 (16)
N4A—C14A—H14B109.3O1S—Cl1—O3S108.63 (18)
C13A—C14A—H14B109.3O6S—Cl2—O8S112.1 (3)
H14A—C14A—H14B108.0O6S—Cl2—O7S114.1 (3)
O4A—C15A—C16A107.1 (3)O8S—Cl2—O7S111.4 (2)
O4A—C15A—H15A110.3O6S—Cl2—O5S106.6 (4)
C16A—C15A—H15A110.3O8S—Cl2—O5S106.2 (3)
O4A—C15A—H15B110.3O7S—Cl2—O5S105.8 (3)
C16A—C15A—H15B110.3O9S—Cl3—O10S104.6 (4)
H15A—C15A—H15B108.5O9S—Cl3—O12S110.7 (3)
N3A—C16A—C15A111.9 (3)O10S—Cl3—O12S110.1 (3)
N3A—C16A—H16A109.2O9S—Cl3—O11S107.7 (3)
C15A—C16A—H16A109.2O10S—Cl3—O11S111.3 (3)
N3A—C16A—H16B109.2O12S—Cl3—O11S112.0 (2)
C15A—C16A—H16B109.2O15S—Cl4—O14S110.2 (2)
H16A—C16A—H16B107.9O15S—Cl4—O13S110.8 (2)
O3B—Nd1B—O1B135.73 (8)O14S—Cl4—O13S108.3 (2)
O3B—Nd1B—O2B79.64 (8)O15S—Cl4—O16S109.64 (18)
O1B—Nd1B—O2B83.65 (9)O14S—Cl4—O16S109.75 (18)
O3B—Nd1B—O4B84.23 (8)O13S—Cl4—O16S108.07 (18)
O1B—Nd1B—O4B80.63 (8)O18S—Cl5—O17S110.9 (3)
O2B—Nd1B—O4B136.86 (8)O18S—Cl5—O19S108.73 (19)
O3B—Nd1B—O5B68.10 (8)O17S—Cl5—O19S111.2 (2)
O1B—Nd1B—O5B67.67 (8)O18S—Cl5—O20S108.4 (2)
O2B—Nd1B—O5B69.44 (8)O17S—Cl5—O20S108.5 (2)
O4B—Nd1B—O5B67.42 (8)O19S—Cl5—O20S109.06 (18)
O3B—Nd1B—N4B63.34 (8)O22S—Cl6—O21S110.11 (17)
O1B—Nd1B—N4B156.82 (9)O22S—Cl6—O24S110.01 (16)
O2B—Nd1B—N4B116.61 (8)O21S—Cl6—O24S109.1 (2)
O4B—Nd1B—N4B90.27 (9)O22S—Cl6—O23S110.10 (18)
O5B—Nd1B—N4B128.12 (8)O21S—Cl6—O23S109.93 (19)
O3B—Nd1B—N2B89.20 (8)O24S—Cl6—O23S107.55 (18)
O1B—Nd1B—N2B118.54 (8)H1WA—O1W—H1WB105
O2B—Nd1B—N2B62.80 (8)H2WA—O2W—H2WB105
O4B—Nd1B—N2B156.78 (8)H3WA—O3W—H3WB121
O5B—Nd1B—N2B130.03 (8)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1A—H1A···O1W0.951.772.707 (3)170
O1B—H1B···O3W0.952.423.100 (3)128
O1B—H1B···O10Si0.952.052.827 (5)138
O2A—H2A···O24Sii0.951.992.848 (4)150
O2B—H2B···O2W0.951.702.648 (4)172
O3A—H3A···O13Siii0.952.183.096 (5)163
O3A—H3A···O14Siii0.952.192.916 (4)132
O4A—H4A···O1S0.951.922.792 (4)151
O5A—H5OA···O1W0.841.912.718 (4)162
O5A—H5OB···O13Siii0.842.142.923 (4)156
O5B—H5OD···O2W0.842.192.957 (5)151
O5B—H5OD···O3W0.842.122.741 (7)130
O3B—H3B···O11S0.951.882.750 (4)150
O4B—H4B···O3S0.951.832.746 (3)163
O5B—H5OC···O4S0.842.152.980 (4)172
O1W—H1WA···O20S0.841.982.811 (4)172
O1W—H1WB···O16S0.842.062.825 (4)152
O2W—H2WA···O6S0.842.002.838 (6)175
O2W—H2WB···O23S0.842.152.936 (5)155
O3W—H3WB···O8S0.842.072.912 (5)180
O3W—H3WB···O5S0.842.462.971 (8)120
O3W—H3WA···O9Si0.842.002.844 (7)180
Symmetry codes: (i) x, y+1/2, z+1/2; (ii) x+1, y, z; (iii) x, y+1/2, z1/2.
 

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