Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806022872/ww2021sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536806022872/ww2021Isup2.hkl |
CCDC reference: 613849
Key indicators
- Single-crystal X-ray study
- T = 293 K
- Mean (C-C) = 0.009 Å
- R factor = 0.031
- wR factor = 0.073
- Data-to-parameter ratio = 15.2
checkCIF/PLATON results
No syntax errors found
Alert level B PLAT029_ALERT_3_B _diffrn_measured_fraction_theta_full Low ....... 0.94 PLAT242_ALERT_2_B Check Low Ueq as Compared to Neighbors for C22
Alert level C ABSTM02_ALERT_3_C The ratio of Tmax/Tmin expected RT(exp) is > 1.10 Absorption corrections should be applied. Tmin and Tmax expected: 0.731 0.812 RT(exp) = 1.111 PLAT022_ALERT_3_C Ratio Unique / Expected Reflections too Low .... 0.91 PLAT057_ALERT_3_C Correction for Absorption Required RT(exp) ... 1.11 PLAT199_ALERT_1_C Check the Reported _cell_measurement_temperature 293 K PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C12 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C32 PLAT342_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 9 PLAT764_ALERT_4_C Overcomplete CIF Bond List Detected (Rep/Expd) . 1.11 Ratio
0 ALERT level A = In general: serious problem 2 ALERT level B = Potentially serious problem 8 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 3 ALERT type 2 Indicator that the structure model may be wrong or deficient 5 ALERT type 3 Indicator that the structure quality may be low 1 ALERT type 4 Improvement, methodology, query or suggestion
checkCIF publication errors
Alert level A PUBL023_ALERT_1_A There is a mismatched ^ on line 154 atoms, with C---H = 0.98 (Csp^3^) or 0.93\%A (Csp^2) and U~iso~(H) = If you require a ^ then it should be escaped with a \, i.e. \^ Otherwise there must be a matching closing ~, e.g. ^12^C
1 ALERT level A = Data missing that is essential or data in wrong format 0 ALERT level G = General alerts. Data that may be required is missing
Data collection: IPDS Software (Stoe & Cie, 1998); cell refinement: IPDS Software; data reduction: IPDS Software; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: DIAMOND (Brandenburg, 2001); software used to prepare material for publication: SHELXL97.
[Nd(C2HCl2O2)3(C10H8N2)] | Z = 2 |
Mr = 684.21 | F(000) = 662 |
Triclinic, P1 | Dx = 1.968 Mg m−3 |
Hall symbol: -P 1 | Mo Kα radiation, λ = 0.71073 Å |
a = 8.8492 (8) Å | Cell parameters from 7998 reflections |
b = 12.2399 (12) Å | θ = 2.0–26.0° |
c = 12.3403 (12) Å | µ = 2.98 mm−1 |
α = 109.336 (11)° | T = 293 K |
β = 104.427 (11)° | Needle, violet |
γ = 102.457 (11)° | 0.22 × 0.09 × 0.07 mm |
V = 1154.6 (3) Å3 |
Stoe IPDS area-detector diffractometer | 3542 reflections with I > 2σ(I) |
Radiation source: fine-focus sealed tube | Rint = 0.040 |
Graphite monochromator | θmax = 26.2°, θmin = 2.0° |
φ scans | h = −10→10 |
16610 measured reflections | k = −15→15 |
4248 independent reflections | l = −15→15 |
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)] = 0.031 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.073 | H-atom parameters constrained |
S = 0.98 | w = 1/[σ2(Fo2) + (0.0442P)2] where P = (Fo2 + 2Fc2)/3 |
4248 reflections | (Δ/σ)max < 0.001 |
280 parameters | Δρmax = 0.77 e Å−3 |
0 restraints | Δρmin = −1.14 e Å−3 |
Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes. |
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 > 2σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. |
x | y | z | Uiso*/Ueq | ||
Nd1 | 0.34649 (3) | 0.11522 (2) | 0.00876 (2) | 0.01886 (8) | |
O11 | 0.6529 (5) | 0.0814 (3) | −0.0029 (3) | 0.0336 (8) | |
O12 | 0.5965 (4) | 0.2458 (3) | −0.0123 (4) | 0.0347 (8) | |
C11 | 0.6839 (6) | 0.1782 (4) | −0.0204 (4) | 0.0278 (10) | |
C12 | 0.8309 (6) | 0.2043 (5) | −0.0616 (5) | 0.0364 (12) | |
H12 | 0.9012 | 0.1569 | −0.0412 | 0.044* | |
Cl11 | 0.94692 (19) | 0.36060 (15) | 0.0109 (2) | 0.0673 (5) | |
Cl12 | 0.7547 (3) | 0.1566 (2) | −0.22212 (17) | 0.0720 (5) | |
O21 | 0.0547 (4) | 0.0074 (3) | −0.1113 (3) | 0.0318 (8) | |
O22 | 0.1946 (4) | 0.1187 (3) | 0.1491 (3) | 0.0397 (9) | |
C21 | −0.0683 (6) | −0.0873 (4) | −0.1730 (4) | 0.0279 (10) | |
C22 | −0.0590 (7) | −0.1707 (5) | −0.2928 (5) | 0.0446 (14) | |
H22 | 0.0443 | −0.1324 | −0.3011 | 0.054* | |
Cl21 | −0.2250 (3) | −0.1876 (3) | −0.41739 (15) | 0.0987 (8) | |
Cl22 | −0.0607 (5) | −0.3126 (2) | −0.2929 (3) | 0.1287 (12) | |
O31 | 0.5378 (4) | 0.1479 (3) | 0.2038 (3) | 0.0342 (8) | |
O32 | 0.3398 (4) | −0.0038 (3) | −0.1994 (3) | 0.0308 (8) | |
C31 | 0.6073 (6) | 0.0862 (5) | 0.2500 (4) | 0.0288 (11) | |
C32 | 0.6222 (7) | 0.1183 (6) | 0.3844 (5) | 0.0457 (15) | |
H32 | 0.5109 | 0.1082 | 0.3882 | 0.055* | |
Cl31 | 0.7028 (3) | 0.0244 (2) | 0.44699 (16) | 0.0788 (6) | |
Cl32 | 0.7419 (3) | 0.2730 (2) | 0.47433 (16) | 0.0973 (8) | |
N1 | 0.3993 (5) | 0.3470 (4) | 0.1385 (4) | 0.0312 (9) | |
N2 | 0.2472 (5) | 0.2457 (4) | −0.1057 (4) | 0.0286 (9) | |
C1 | 0.4641 (8) | 0.3928 (5) | 0.2607 (5) | 0.0436 (14) | |
H1 | 0.4910 | 0.3413 | 0.2977 | 0.052* | |
C2 | 0.4930 (9) | 0.5144 (5) | 0.3348 (6) | 0.0527 (16) | |
H2 | 0.5395 | 0.5436 | 0.4195 | 0.063* | |
C3 | 0.4521 (8) | 0.5899 (5) | 0.2811 (6) | 0.0528 (17) | |
H3 | 0.4692 | 0.6713 | 0.3291 | 0.063* | |
C4 | 0.3854 (7) | 0.5453 (5) | 0.1561 (6) | 0.0427 (14) | |
H4 | 0.3566 | 0.5958 | 0.1183 | 0.051* | |
C5 | 0.3611 (6) | 0.4224 (4) | 0.0859 (5) | 0.0293 (11) | |
C6 | 0.2876 (6) | 0.3683 (4) | −0.0482 (5) | 0.0277 (10) | |
C7 | 0.2536 (7) | 0.4387 (5) | −0.1148 (6) | 0.0407 (13) | |
H7 | 0.2861 | 0.5235 | −0.0747 | 0.049* | |
C8 | 0.1723 (8) | 0.3823 (6) | −0.2390 (6) | 0.0476 (15) | |
H8 | 0.1469 | 0.4279 | −0.2838 | 0.057* | |
C9 | 0.1291 (7) | 0.2572 (6) | −0.2961 (5) | 0.0458 (14) | |
H9 | 0.0732 | 0.2166 | −0.3802 | 0.055* | |
C10 | 0.1697 (7) | 0.1929 (5) | −0.2273 (5) | 0.0386 (13) | |
H10 | 0.1419 | 0.1084 | −0.2670 | 0.046* |
U11 | U22 | U33 | U12 | U13 | U23 | |
Nd1 | 0.01749 (12) | 0.01791 (12) | 0.02344 (12) | 0.00592 (8) | 0.00954 (9) | 0.00922 (9) |
O11 | 0.048 (2) | 0.0177 (16) | 0.0403 (19) | 0.0059 (15) | 0.0202 (17) | 0.0179 (15) |
O12 | 0.0258 (17) | 0.0294 (18) | 0.063 (2) | 0.0131 (15) | 0.0270 (17) | 0.0240 (18) |
C11 | 0.024 (2) | 0.025 (2) | 0.035 (3) | 0.005 (2) | 0.014 (2) | 0.014 (2) |
C12 | 0.031 (3) | 0.038 (3) | 0.063 (4) | 0.021 (2) | 0.027 (3) | 0.032 (3) |
Cl11 | 0.0365 (8) | 0.0439 (8) | 0.1308 (17) | 0.0078 (7) | 0.0452 (10) | 0.0380 (10) |
Cl12 | 0.0739 (12) | 0.1064 (15) | 0.0634 (11) | 0.0372 (12) | 0.0472 (10) | 0.0456 (11) |
O21 | 0.0205 (16) | 0.0361 (19) | 0.0322 (18) | 0.0016 (15) | 0.0086 (14) | 0.0113 (15) |
O22 | 0.0259 (18) | 0.050 (2) | 0.0304 (18) | −0.0033 (17) | 0.0164 (15) | 0.0063 (17) |
C21 | 0.023 (2) | 0.034 (3) | 0.024 (2) | 0.006 (2) | 0.009 (2) | 0.011 (2) |
C22 | 0.034 (3) | 0.048 (3) | 0.040 (3) | 0.005 (3) | 0.022 (2) | 0.002 (3) |
Cl21 | 0.1021 (16) | 0.148 (2) | 0.0280 (8) | 0.0530 (16) | 0.0121 (9) | 0.0152 (11) |
Cl22 | 0.198 (3) | 0.0857 (17) | 0.153 (3) | 0.096 (2) | 0.102 (2) | 0.0462 (17) |
O31 | 0.0359 (19) | 0.0379 (19) | 0.0248 (17) | 0.0193 (16) | 0.0040 (15) | 0.0081 (15) |
O32 | 0.0345 (18) | 0.0363 (18) | 0.0286 (17) | 0.0189 (16) | 0.0145 (15) | 0.0144 (15) |
C31 | 0.022 (2) | 0.036 (3) | 0.025 (2) | 0.011 (2) | 0.0074 (19) | 0.008 (2) |
C32 | 0.047 (3) | 0.069 (4) | 0.026 (3) | 0.033 (3) | 0.015 (2) | 0.014 (3) |
Cl31 | 0.1144 (17) | 0.1094 (16) | 0.0445 (9) | 0.0683 (14) | 0.0316 (10) | 0.0463 (10) |
Cl32 | 0.134 (2) | 0.0751 (13) | 0.0362 (9) | 0.0377 (14) | −0.0056 (11) | −0.0097 (9) |
N1 | 0.034 (2) | 0.027 (2) | 0.035 (2) | 0.0103 (18) | 0.0175 (19) | 0.0112 (18) |
N2 | 0.025 (2) | 0.029 (2) | 0.035 (2) | 0.0107 (17) | 0.0115 (17) | 0.0139 (18) |
C1 | 0.062 (4) | 0.030 (3) | 0.037 (3) | 0.015 (3) | 0.019 (3) | 0.010 (2) |
C2 | 0.071 (4) | 0.033 (3) | 0.041 (3) | 0.013 (3) | 0.018 (3) | 0.003 (3) |
C3 | 0.056 (4) | 0.027 (3) | 0.061 (4) | 0.015 (3) | 0.021 (3) | 0.000 (3) |
C4 | 0.037 (3) | 0.025 (3) | 0.059 (4) | 0.014 (2) | 0.013 (3) | 0.010 (3) |
C5 | 0.022 (2) | 0.023 (2) | 0.050 (3) | 0.0108 (19) | 0.018 (2) | 0.017 (2) |
C6 | 0.023 (2) | 0.026 (2) | 0.047 (3) | 0.012 (2) | 0.021 (2) | 0.021 (2) |
C7 | 0.042 (3) | 0.037 (3) | 0.065 (4) | 0.019 (3) | 0.031 (3) | 0.034 (3) |
C8 | 0.049 (4) | 0.060 (4) | 0.064 (4) | 0.027 (3) | 0.030 (3) | 0.047 (3) |
C9 | 0.045 (3) | 0.064 (4) | 0.040 (3) | 0.022 (3) | 0.015 (3) | 0.033 (3) |
C10 | 0.040 (3) | 0.039 (3) | 0.040 (3) | 0.016 (2) | 0.011 (2) | 0.019 (2) |
Nd1—O11i | 2.385 (3) | C31—O32i | 1.249 (5) |
Nd1—O31 | 2.421 (3) | C31—C32 | 1.537 (7) |
Nd1—O21 | 2.436 (3) | C32—Cl32 | 1.759 (7) |
Nd1—O22 | 2.438 (4) | C32—Cl31 | 1.759 (6) |
Nd1—O32 | 2.476 (3) | C32—H32 | 0.9800 |
Nd1—O12 | 2.559 (4) | N1—C1 | 1.337 (7) |
Nd1—N2 | 2.607 (4) | N1—C5 | 1.346 (6) |
Nd1—N1 | 2.622 (4) | N2—C10 | 1.339 (6) |
Nd1—O11 | 2.860 (4) | N2—C6 | 1.349 (6) |
Nd1—C11 | 3.061 (5) | C1—C2 | 1.391 (7) |
O11—C11 | 1.259 (6) | C1—H1 | 0.9300 |
O11—Nd1i | 2.385 (3) | C2—C3 | 1.362 (9) |
O12—C11 | 1.246 (5) | C2—H2 | 0.9300 |
C11—C12 | 1.519 (7) | C3—C4 | 1.370 (9) |
C12—Cl11 | 1.754 (6) | C3—H3 | 0.9300 |
C12—Cl12 | 1.766 (6) | C4—C5 | 1.401 (7) |
C12—H12 | 0.9800 | C4—H4 | 0.9300 |
O21—C21 | 1.252 (6) | C5—C6 | 1.467 (7) |
O22—C21ii | 1.240 (6) | C6—C7 | 1.401 (7) |
C21—O22ii | 1.240 (6) | C7—C8 | 1.371 (9) |
C21—C22 | 1.527 (7) | C7—H7 | 0.9300 |
C22—Cl22 | 1.733 (7) | C8—C9 | 1.374 (9) |
C22—Cl21 | 1.760 (6) | C8—H8 | 0.9300 |
C22—H22 | 0.9800 | C9—C10 | 1.372 (8) |
O31—C31 | 1.258 (6) | C9—H9 | 0.9300 |
O32—C31i | 1.249 (5) | C10—H10 | 0.9300 |
O11i—Nd1—O31 | 72.82 (12) | Cl12—C12—H12 | 109.2 |
O11i—Nd1—O21 | 83.35 (12) | C21—O21—Nd1 | 153.1 (3) |
O31—Nd1—O21 | 137.38 (13) | C21ii—O22—Nd1 | 152.9 (3) |
O11i—Nd1—O22 | 85.87 (13) | O22ii—C21—O21 | 127.8 (4) |
O31—Nd1—O22 | 72.01 (12) | O22ii—C21—C22 | 117.7 (4) |
O21—Nd1—O22 | 71.48 (11) | O21—C21—C22 | 114.4 (5) |
O11i—Nd1—O32 | 74.43 (12) | C21—C22—Cl22 | 110.9 (5) |
O31—Nd1—O32 | 128.20 (11) | C21—C22—Cl21 | 109.9 (4) |
O21—Nd1—O32 | 75.21 (11) | Cl22—C22—Cl21 | 110.3 (3) |
O22—Nd1—O32 | 142.92 (12) | C21—C22—H22 | 108.6 |
O11i—Nd1—O12 | 117.25 (11) | Cl22—C22—H22 | 108.6 |
O31—Nd1—O12 | 85.10 (13) | Cl21—C22—H22 | 108.6 |
O21—Nd1—O12 | 137.52 (12) | C31—O31—Nd1 | 137.6 (3) |
O22—Nd1—O12 | 141.24 (11) | C31i—O32—Nd1 | 138.4 (3) |
O32—Nd1—O12 | 75.66 (12) | O32i—C31—O31 | 128.0 (4) |
O11i—Nd1—N2 | 148.55 (12) | O32i—C31—C32 | 118.6 (4) |
O31—Nd1—N2 | 138.39 (12) | O31—C31—C32 | 113.4 (4) |
O21—Nd1—N2 | 73.29 (12) | C31—C32—Cl32 | 109.9 (5) |
O22—Nd1—N2 | 105.65 (13) | C31—C32—Cl31 | 114.1 (4) |
O32—Nd1—N2 | 79.37 (11) | Cl32—C32—Cl31 | 109.9 (3) |
O12—Nd1—N2 | 71.46 (12) | C31—C32—H32 | 107.5 |
O11i—Nd1—N1 | 148.84 (13) | Cl32—C32—H32 | 107.5 |
O31—Nd1—N1 | 78.42 (12) | Cl31—C32—H32 | 107.5 |
O21—Nd1—N1 | 111.26 (12) | C1—N1—C5 | 118.1 (4) |
O22—Nd1—N1 | 73.93 (13) | C1—N1—Nd1 | 119.9 (3) |
O32—Nd1—N1 | 134.88 (13) | C5—N1—Nd1 | 121.9 (3) |
O12—Nd1—N1 | 71.03 (12) | C10—N2—C6 | 118.3 (4) |
N2—Nd1—N1 | 61.81 (12) | C10—N2—Nd1 | 119.6 (3) |
O11i—Nd1—O11 | 69.80 (13) | C6—N2—Nd1 | 121.7 (3) |
O31—Nd1—O11 | 66.32 (11) | N1—C1—C2 | 122.8 (5) |
O21—Nd1—O11 | 136.57 (10) | N1—C1—H1 | 118.6 |
O22—Nd1—O11 | 136.21 (11) | C2—C1—H1 | 118.6 |
O32—Nd1—O11 | 65.21 (10) | C3—C2—C1 | 118.9 (6) |
O12—Nd1—O11 | 47.65 (9) | C3—C2—H2 | 120.6 |
N2—Nd1—O11 | 114.12 (11) | C1—C2—H2 | 120.6 |
N1—Nd1—O11 | 109.17 (11) | C2—C3—C4 | 119.6 (5) |
O11i—Nd1—C11 | 93.74 (13) | C2—C3—H3 | 120.2 |
O31—Nd1—C11 | 76.31 (13) | C4—C3—H3 | 120.2 |
O21—Nd1—C11 | 141.38 (12) | C3—C4—C5 | 119.1 (5) |
O22—Nd1—C11 | 146.94 (12) | C3—C4—H4 | 120.4 |
O32—Nd1—C11 | 67.00 (12) | C5—C4—H4 | 120.4 |
O12—Nd1—C11 | 23.52 (11) | N1—C5—C4 | 121.6 (5) |
N2—Nd1—C11 | 91.75 (13) | N1—C5—C6 | 116.6 (4) |
N1—Nd1—C11 | 90.84 (13) | C4—C5—C6 | 121.8 (5) |
O11—Nd1—C11 | 24.25 (11) | N2—C6—C7 | 120.7 (5) |
C11—O11—Nd1i | 160.6 (3) | N2—C6—C5 | 117.0 (4) |
C11—O11—Nd1 | 86.8 (3) | C7—C6—C5 | 122.3 (4) |
Nd1i—O11—Nd1 | 110.20 (13) | C8—C7—C6 | 119.9 (5) |
C11—O12—Nd1 | 101.4 (3) | C8—C7—H7 | 120.1 |
O12—C11—O11 | 123.5 (5) | C6—C7—H7 | 120.1 |
O12—C11—C12 | 121.0 (4) | C7—C8—C9 | 118.8 (5) |
O11—C11—C12 | 115.4 (4) | C7—C8—H8 | 120.6 |
O12—C11—Nd1 | 55.0 (2) | C9—C8—H8 | 120.6 |
O11—C11—Nd1 | 68.9 (3) | C10—C9—C8 | 119.0 (5) |
C12—C11—Nd1 | 168.2 (3) | C10—C9—H9 | 120.5 |
C11—C12—Cl11 | 110.9 (4) | C8—C9—H9 | 120.5 |
C11—C12—Cl12 | 107.8 (4) | N2—C10—C9 | 123.3 (5) |
Cl11—C12—Cl12 | 110.6 (3) | N2—C10—H10 | 118.4 |
C11—C12—H12 | 109.2 | C9—C10—H10 | 118.4 |
Cl11—C12—H12 | 109.2 | ||
O11i—Nd1—O11—C11 | 170.4 (3) | O11i—Nd1—O31—C31 | 11.9 (5) |
O31—Nd1—O11—C11 | −110.1 (3) | O21—Nd1—O31—C31 | 70.9 (5) |
O21—Nd1—O11—C11 | 115.0 (3) | O22—Nd1—O31—C31 | 103.1 (5) |
O22—Nd1—O11—C11 | −129.3 (3) | O32—Nd1—O31—C31 | −41.2 (6) |
O32—Nd1—O11—C11 | 88.7 (3) | O12—Nd1—O31—C31 | −108.6 (5) |
O12—Nd1—O11—C11 | −4.3 (3) | N2—Nd1—O31—C31 | −163.4 (5) |
N2—Nd1—O11—C11 | 24.1 (3) | N1—Nd1—O31—C31 | 179.8 (5) |
N1—Nd1—O11—C11 | −42.8 (3) | O11—Nd1—O31—C31 | −63.1 (5) |
O11i—Nd1—O11—Nd1i | 0.0 | C11—Nd1—O31—C31 | −86.5 (5) |
O31—Nd1—O11—Nd1i | 79.49 (15) | O11i—Nd1—O32—C31i | −32.3 (5) |
O21—Nd1—O11—Nd1i | −55.4 (2) | O31—Nd1—O32—C31i | 20.1 (6) |
O22—Nd1—O11—Nd1i | 60.4 (2) | O21—Nd1—O32—C31i | −119.4 (5) |
O32—Nd1—O11—Nd1i | −81.66 (14) | O22—Nd1—O32—C31i | −92.8 (5) |
O12—Nd1—O11—Nd1i | −174.6 (2) | O12—Nd1—O32—C31i | 91.9 (5) |
N2—Nd1—O11—Nd1i | −146.23 (13) | N2—Nd1—O32—C31i | 165.3 (5) |
N1—Nd1—O11—Nd1i | 146.87 (14) | N1—Nd1—O32—C31i | 135.2 (5) |
C11—Nd1—O11—Nd1i | −170.4 (3) | O11—Nd1—O32—C31i | 42.3 (5) |
O11i—Nd1—O12—C11 | −1.3 (3) | C11—Nd1—O32—C31i | 68.7 (5) |
O31—Nd1—O12—C11 | 66.5 (3) | Nd1—O31—C31—O32i | 36.5 (9) |
O21—Nd1—O12—C11 | −113.0 (3) | Nd1—O31—C31—C32 | −142.1 (4) |
O22—Nd1—O12—C11 | 119.5 (3) | O32i—C31—C32—Cl32 | 120.2 (5) |
O32—Nd1—O12—C11 | −65.0 (3) | O31—C31—C32—Cl32 | −61.1 (5) |
N2—Nd1—O12—C11 | −148.4 (3) | O32i—C31—C32—Cl31 | −3.9 (7) |
N1—Nd1—O12—C11 | 146.0 (3) | O31—C31—C32—Cl31 | 174.9 (4) |
O11—Nd1—O12—C11 | 4.4 (3) | O11i—Nd1—N1—C1 | 5.2 (5) |
Nd1—O12—C11—O11 | −8.9 (5) | O31—Nd1—N1—C1 | −17.6 (4) |
Nd1—O12—C11—C12 | 166.8 (4) | O21—Nd1—N1—C1 | 119.0 (4) |
Nd1i—O11—C11—O12 | 159.6 (7) | O22—Nd1—N1—C1 | 56.8 (4) |
Nd1—O11—C11—O12 | 7.8 (5) | O32—Nd1—N1—C1 | −151.0 (4) |
Nd1i—O11—C11—C12 | −16.2 (12) | O12—Nd1—N1—C1 | −106.4 (4) |
Nd1—O11—C11—C12 | −168.1 (4) | N2—Nd1—N1—C1 | 175.0 (5) |
Nd1i—O11—C11—Nd1 | 151.9 (10) | O11—Nd1—N1—C1 | −77.3 (4) |
O11i—Nd1—C11—O12 | 178.9 (3) | C11—Nd1—N1—C1 | −93.4 (4) |
O31—Nd1—C11—O12 | −109.8 (3) | O11i—Nd1—N1—C5 | −173.9 (3) |
O21—Nd1—C11—O12 | 94.8 (3) | O31—Nd1—N1—C5 | 163.3 (4) |
O22—Nd1—C11—O12 | −93.0 (4) | O21—Nd1—N1—C5 | −60.1 (4) |
O32—Nd1—C11—O12 | 107.5 (3) | O22—Nd1—N1—C5 | −122.3 (4) |
N2—Nd1—C11—O12 | 29.8 (3) | O32—Nd1—N1—C5 | 29.9 (5) |
N1—Nd1—C11—O12 | −32.0 (3) | O12—Nd1—N1—C5 | 74.5 (4) |
O11—Nd1—C11—O12 | −172.1 (5) | N2—Nd1—N1—C5 | −4.1 (4) |
O11i—Nd1—C11—O11 | −9.1 (3) | O11—Nd1—N1—C5 | 103.6 (4) |
O31—Nd1—C11—O11 | 62.2 (3) | C11—Nd1—N1—C5 | 87.5 (4) |
O21—Nd1—C11—O11 | −93.1 (3) | O11i—Nd1—N2—C10 | −9.2 (5) |
O22—Nd1—C11—O11 | 79.1 (4) | O31—Nd1—N2—C10 | 162.1 (4) |
O32—Nd1—C11—O11 | −80.4 (3) | O21—Nd1—N2—C10 | −52.9 (4) |
O12—Nd1—C11—O11 | 172.1 (5) | O22—Nd1—N2—C10 | −117.5 (4) |
N2—Nd1—C11—O11 | −158.1 (3) | O32—Nd1—N2—C10 | 24.7 (4) |
N1—Nd1—C11—O11 | 140.1 (3) | O12—Nd1—N2—C10 | 103.0 (4) |
O11i—Nd1—C11—C12 | 105.0 (16) | N1—Nd1—N2—C10 | −179.1 (4) |
O31—Nd1—C11—C12 | 176.3 (16) | O11—Nd1—N2—C10 | 81.2 (4) |
O21—Nd1—C11—C12 | 20.9 (17) | C11—Nd1—N2—C10 | 90.9 (4) |
O22—Nd1—C11—C12 | −166.9 (15) | O11i—Nd1—N2—C6 | 178.3 (3) |
O32—Nd1—C11—C12 | 33.6 (16) | O31—Nd1—N2—C6 | −10.4 (5) |
O12—Nd1—C11—C12 | −73.9 (16) | O21—Nd1—N2—C6 | 134.6 (4) |
N2—Nd1—C11—C12 | −44.1 (16) | O22—Nd1—N2—C6 | 69.9 (4) |
N1—Nd1—C11—C12 | −105.9 (16) | O32—Nd1—N2—C6 | −147.8 (4) |
O11—Nd1—C11—C12 | 114.0 (17) | O12—Nd1—N2—C6 | −69.5 (4) |
O12—C11—C12—Cl11 | 44.3 (6) | N1—Nd1—N2—C6 | 8.4 (3) |
O11—C11—C12—Cl11 | −139.7 (4) | O11—Nd1—N2—C6 | −91.3 (4) |
Nd1—C11—C12—Cl11 | 111.0 (15) | C11—Nd1—N2—C6 | −81.6 (4) |
O12—C11—C12—Cl12 | −76.9 (5) | C5—N1—C1—C2 | 0.1 (9) |
O11—C11—C12—Cl12 | 99.1 (4) | Nd1—N1—C1—C2 | −179.1 (5) |
Nd1—C11—C12—Cl12 | −10.2 (18) | N1—C1—C2—C3 | 0.8 (10) |
O11i—Nd1—O21—C21 | −11.2 (7) | C1—C2—C3—C4 | −0.7 (10) |
O31—Nd1—O21—C21 | −66.7 (8) | C2—C3—C4—C5 | −0.1 (10) |
O22—Nd1—O21—C21 | −99.1 (7) | C1—N1—C5—C4 | −1.0 (8) |
O32—Nd1—O21—C21 | 64.4 (7) | Nd1—N1—C5—C4 | 178.2 (4) |
O12—Nd1—O21—C21 | 112.5 (7) | C1—N1—C5—C6 | −179.0 (5) |
N2—Nd1—O21—C21 | 147.5 (8) | Nd1—N1—C5—C6 | 0.1 (6) |
N1—Nd1—O21—C21 | −162.7 (7) | C3—C4—C5—N1 | 1.0 (8) |
O11—Nd1—O21—C21 | 39.8 (8) | C3—C4—C5—C6 | 178.9 (5) |
C11—Nd1—O21—C21 | 76.4 (8) | C10—N2—C6—C7 | −1.9 (7) |
O11i—Nd1—O22—C21ii | −75.7 (8) | Nd1—N2—C6—C7 | 170.7 (4) |
O31—Nd1—O22—C21ii | −149.0 (8) | C10—N2—C6—C5 | 175.5 (4) |
O21—Nd1—O22—C21ii | 8.7 (8) | Nd1—N2—C6—C5 | −11.9 (6) |
O32—Nd1—O22—C21ii | −18.5 (9) | N1—C5—C6—N2 | 7.5 (6) |
O12—Nd1—O22—C21ii | 154.3 (7) | C4—C5—C6—N2 | −170.5 (5) |
N2—Nd1—O22—C21ii | 74.5 (8) | N1—C5—C6—C7 | −175.1 (5) |
N1—Nd1—O22—C21ii | 128.3 (8) | C4—C5—C6—C7 | 6.9 (8) |
O11—Nd1—O22—C21ii | −130.5 (7) | N2—C6—C7—C8 | 2.7 (8) |
C11—Nd1—O22—C21ii | −166.2 (7) | C5—C6—C7—C8 | −174.6 (5) |
Nd1—O21—C21—O22ii | 117.0 (7) | C6—C7—C8—C9 | −1.5 (9) |
Nd1—O21—C21—C22 | −64.5 (9) | C7—C8—C9—C10 | −0.5 (9) |
O22ii—C21—C22—Cl22 | −63.6 (6) | C6—N2—C10—C9 | −0.1 (8) |
O21—C21—C22—Cl22 | 117.7 (5) | Nd1—N2—C10—C9 | −172.8 (5) |
O22ii—C21—C22—Cl21 | 58.6 (6) | C8—C9—C10—N2 | 1.3 (9) |
O21—C21—C22—Cl21 | −120.0 (4) |
Symmetry codes: (i) −x+1, −y, −z; (ii) −x, −y, −z. |
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