The title complex, {[Sm2(C2O4)3(C10H8N2)2(H2O)2]·4H2O}n, is a coordination polymer containing oxalate and 1,10-phenanthroline ligands. Each of the two symmetry-independent SmIII atoms is coordinated by six O atoms from three oxalate ligands, two N atoms from a 1,10-phenanthroline ligand and one coordinated water molecule, and the metal atoms display a distorted monocapped square-antiprismatic geometry. The compound forms heavily interconnected layers of oxalate-connected Sm–phenanthroline units. The voids between the individual metal complex units are filled with hydrogen-bonded interstitial water molecules, and within the layers the phenanthroline ligands are arranged in pairs by π–π stacking.
Supporting information
CCDC reference: 643680
Key indicators
- Single-crystal X-ray study
- T = 293 K
- Mean (C-C) = 0.008 Å
- R factor = 0.027
- wR factor = 0.081
- Data-to-parameter ratio = 12.2
checkCIF/PLATON results
No syntax errors found
Alert level B
PLAT417_ALERT_2_B Short Inter D-H..H-D H4W .. H9W .. 2.09 Ang.
PLAT420_ALERT_2_B D-H Without Acceptor O1W - H2W ... ?
PLAT420_ALERT_2_B D-H Without Acceptor O4W - H8W ... ?
PLAT420_ALERT_2_B D-H Without Acceptor O5W - H9W ... ?
Alert level C
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low ....... 0.98
PLAT141_ALERT_4_C su on a - Axis Small or Missing (x 100000) ..... 10 Ang.
PLAT154_ALERT_1_C The su's on the Cell Angles are Equal (x 10000) 100 Deg.
PLAT180_ALERT_3_C Check Cell Rounding: # of Values Ending with 0 = 5
PLAT220_ALERT_2_C Large Non-Solvent O Ueq(max)/Ueq(min) ... 2.68 Ratio
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for Sm2
PLAT369_ALERT_2_C Long C(sp2)-C(sp2) Bond C1 - C2 ... 1.55 Ang.
PLAT369_ALERT_2_C Long C(sp2)-C(sp2) Bond C3 - C4 ... 1.54 Ang.
PLAT369_ALERT_2_C Long C(sp2)-C(sp2) Bond C5 - C5_b ... 1.55 Ang.
PLAT369_ALERT_2_C Long C(sp2)-C(sp2) Bond C6 - C6_c ... 1.55 Ang.
PLAT417_ALERT_2_C Short Inter D-H..H-D H4W .. H10W .. 2.10 Ang.
PLAT480_ALERT_4_C Long H...A H-Bond Reported H2W .. O6 .. 2.82 Ang.
PLAT480_ALERT_4_C Long H...A H-Bond Reported H2W .. O5 .. 2.90 Ang.
PLAT481_ALERT_4_C Long D...A H-Bond Reported O1W .. O6 .. 3.57 Ang.
PLAT481_ALERT_4_C Long D...A H-Bond Reported O1W .. O5 .. 3.67 Ang.
PLAT731_ALERT_1_C Bond Calc 0.83(6), Rep 0.83(2) ...... 3.00 su-Ra
O1W -H1W 1.555 1.555
PLAT731_ALERT_1_C Bond Calc 0.81(8), Rep 0.81(2) ...... 4.00 su-Ra
O1W -H2W 1.555 1.555
PLAT731_ALERT_1_C Bond Calc 0.81(5), Rep 0.801(19) ...... 2.63 su-Ra
O2W -H4W 1.555 1.555
PLAT731_ALERT_1_C Bond Calc 0.82(5), Rep 0.82(2) ...... 2.50 su-Ra
O2W -H3W 1.555 1.555
PLAT731_ALERT_1_C Bond Calc 0.86(7), Rep 0.86(2) ...... 3.50 su-Ra
O3W -H6W 1.555 1.555
PLAT731_ALERT_1_C Bond Calc 0.86(6), Rep 0.86(2) ...... 3.00 su-Ra
O4W -H7W 1.555 1.555
PLAT731_ALERT_1_C Bond Calc 0.87(7), Rep 0.87(2) ...... 3.50 su-Ra
O4W -H8W 1.555 1.555
PLAT731_ALERT_1_C Bond Calc 0.88(5), Rep 0.87(2) ...... 2.50 su-Ra
O5W -H10W 1.555 1.555
PLAT731_ALERT_1_C Bond Calc 0.87(6), Rep 0.87(2) ...... 3.00 su-Ra
O6W -H11W 1.555 1.555
PLAT731_ALERT_1_C Bond Calc 0.86(5), Rep 0.85(2) ...... 2.50 su-Ra
O6W -H12W 1.555 1.555
PLAT732_ALERT_1_C Angle Calc 103(7), Rep 103(3) ...... 2.33 su-Ra
H1W -O1W -H2W 1.555 1.555 1.555
PLAT732_ALERT_1_C Angle Calc 108(7), Rep 108(3) ...... 2.33 su-Ra
H7W -O4W -H8W 1.555 1.555 1.555
PLAT732_ALERT_1_C Angle Calc 108(7), Rep 108(3) ...... 2.33 su-Ra
H11W -O6W -H12W 1.555 1.555 1.555
PLAT735_ALERT_1_C D-H Calc 0.87(6), Rep 0.87(2) ...... 3.00 su-Ra
O6W -H11W 1.555 1.555
PLAT735_ALERT_1_C D-H Calc 0.88(5), Rep 0.87(2) ...... 2.50 su-Ra
O5W -H10W 1.555 1.555
PLAT735_ALERT_1_C D-H Calc 0.88(5), Rep 0.87(2) ...... 2.50 su-Ra
O5W -H10W 1.555 1.555
PLAT735_ALERT_1_C D-H Calc 0.86(6), Rep 0.86(2) ...... 3.00 su-Ra
O4W -H7W 1.555 1.555
PLAT735_ALERT_1_C D-H Calc 0.86(7), Rep 0.86(2) ...... 3.50 su-Ra
O3W -H6W 1.555 1.555
PLAT735_ALERT_1_C D-H Calc 0.81(5), Rep 0.801(19) ...... 2.63 su-Ra
O2W -H4W 1.555 1.555
PLAT735_ALERT_1_C D-H Calc 0.82(5), Rep 0.82(2) ...... 2.50 su-Ra
O2W -H3W 1.555 1.555
PLAT735_ALERT_1_C D-H Calc 0.81(8), Rep 0.81(2) ...... 4.00 su-Ra
O1W -H2W 1.555 1.555
PLAT735_ALERT_1_C D-H Calc 0.81(8), Rep 0.81(2) ...... 4.00 su-Ra
O1W -H2W 1.555 1.555
PLAT735_ALERT_1_C D-H Calc 0.83(6), Rep 0.83(2) ...... 3.00 su-Ra
O1W -H1W 1.555 1.555
PLAT736_ALERT_1_C H...A Calc 1.97(7), Rep 1.98(3) ...... 2.33 su-Ra
H6W -O6W 1.555 2.666
PLAT736_ALERT_1_C H...A Calc 1.97(5), Rep 1.96(2) ...... 2.50 su-Ra
H3W -O3W 1.555 1.555
PLAT736_ALERT_1_C H...A Calc 2.91(7), Rep 2.90(3) ...... 2.33 su-Ra
H2W -O5 1.555 1.555
Alert level G
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K
PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature . 293 K
0 ALERT level A = In general: serious problem
4 ALERT level B = Potentially serious problem
41 ALERT level C = Check and explain
2 ALERT level G = General alerts; check
29 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
11 ALERT type 2 Indicator that the structure model may be wrong or deficient
2 ALERT type 3 Indicator that the structure quality may be low
5 ALERT type 4 Improvement, methodology, query or suggestion
0 ALERT type 5 Informative message, check
Data collection: SMART (Bruker, 1998); cell refinement: SMART; data reduction: SAINT (Bruker, 1999); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Bruker, 1998); software used to prepare material for publication: SHELXTL.
Poly[[[diaquabis(1,10-phenanthroline)samarium(III)]-tri-µ
2-oxalato]
tetrahydrate]
top
Crystal data top
[Sm2(C2O4)3(C10H8N2)2(H2O)2]·4H2O | Z = 2 |
Mr = 1033.26 | F(000) = 1008 |
Triclinic, P1 | Dx = 2.069 Mg m−3 |
Hall symbol: -P 1 | Mo Kα radiation, λ = 0.71073 Å |
a = 10.1716 (1) Å | Cell parameters from 5970 reflections |
b = 12.4806 (2) Å | θ = 1.2–26.0° |
c = 14.7630 (2) Å | µ = 3.60 mm−1 |
α = 109.229 (1)° | T = 293 K |
β = 106.449 (1)° | Block, colorless |
γ = 95.700 (1)° | 0.20 × 0.15 × 0.12 mm |
V = 1658.32 (4) Å3 | |
Data collection top
Bruker APEX II area-detector diffractometer | 6377 independent reflections |
Radiation source: fine-focus sealed tube | 5578 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.018 |
φ and ω scans | θmax = 26.0°, θmin = 2.1° |
Absorption correction: multi-scan (SADABS; Sheldrick, 1996) | h = −9→12 |
Tmin = 0.514, Tmax = 0.649 | k = −15→15 |
10096 measured reflections | l = −18→18 |
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)] = 0.027 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.081 | H atoms treated by a mixture of independent and constrained refinement |
S = 1.06 | w = 1/[σ2(Fo2) + (0.0513P)2] where P = (Fo2 + 2Fc2)/3 |
6377 reflections | (Δ/σ)max = 0.001 |
523 parameters | Δρmax = 0.50 e Å−3 |
21 restraints | Δρmin = −2.61 e Å−3 |
Special details top
Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell e.s.d.'s are taken
into account individually in the estimation of e.s.d.'s in distances, angles
and torsion angles; correlations between e.s.d.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s.
planes. |
Refinement. Refinement of F2 against ALL reflections. The weighted R-factor
wR and goodness of fit S are based on F2, conventional
R-factors R are based on F, with F set to zero for
negative F2. The threshold expression of F2 >
σ(F2) is used only for calculating R-factors(gt) etc.
and is not relevant to the choice of reflections for refinement.
R-factors based on F2 are statistically about twice as large
as those based on F, and R- factors based on ALL data will be
even larger. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
C1 | 0.4838 (4) | 0.7321 (3) | 0.2511 (3) | 0.0267 (8) | |
C2 | 0.6140 (4) | 0.7188 (3) | 0.2173 (3) | 0.0270 (8) | |
C3 | 0.5396 (4) | 0.4089 (4) | 0.1681 (3) | 0.0286 (9) | |
C4 | 0.6979 (4) | 0.4097 (3) | 0.2056 (3) | 0.0257 (8) | |
C5 | 0.4803 (4) | 0.5586 (3) | 0.5236 (3) | 0.0283 (9) | |
C6 | 0.5759 (4) | 1.0064 (3) | 0.0347 (3) | 0.0259 (8) | |
C7 | 0.4811 (5) | 1.0577 (4) | 0.2161 (3) | 0.0352 (10) | |
H7 | 0.5718 | 1.0448 | 0.2271 | 0.042* | |
C8 | 0.4656 (6) | 1.1676 (4) | 0.2661 (4) | 0.0439 (12) | |
H8 | 0.5437 | 1.2273 | 0.3070 | 0.053* | |
C9 | 0.3344 (6) | 1.1870 (4) | 0.2546 (4) | 0.0453 (12) | |
H9 | 0.3215 | 1.2608 | 0.2873 | 0.054* | |
C10 | 0.2178 (5) | 1.0954 (4) | 0.1931 (3) | 0.0375 (10) | |
C11 | 0.0769 (6) | 1.1077 (5) | 0.1828 (4) | 0.0478 (12) | |
H11 | 0.0603 | 1.1799 | 0.2158 | 0.057* | |
C12 | −0.0315 (5) | 1.0183 (5) | 0.1273 (4) | 0.0466 (12) | |
H12 | −0.1220 | 1.0288 | 0.1230 | 0.056* | |
C13 | −0.0108 (5) | 0.9059 (4) | 0.0739 (3) | 0.0375 (10) | |
C14 | −0.1225 (5) | 0.8098 (5) | 0.0139 (4) | 0.0460 (12) | |
H14 | −0.2141 | 0.8165 | 0.0096 | 0.055* | |
C15 | −0.0957 (5) | 0.7070 (5) | −0.0377 (4) | 0.0473 (12) | |
H15 | −0.1687 | 0.6428 | −0.0779 | 0.057* | |
C16 | 0.0428 (5) | 0.6988 (4) | −0.0297 (3) | 0.0380 (10) | |
H16 | 0.0595 | 0.6280 | −0.0658 | 0.046* | |
C17 | 0.1263 (4) | 0.8898 (4) | 0.0793 (3) | 0.0298 (9) | |
C18 | 0.2433 (4) | 0.9860 (3) | 0.1430 (3) | 0.0279 (8) | |
C19 | 0.6495 (5) | 0.8940 (4) | 0.5422 (3) | 0.0385 (10) | |
H19 | 0.5554 | 0.8564 | 0.5137 | 0.046* | |
C20 | 0.6854 (6) | 1.0089 (4) | 0.6119 (4) | 0.0478 (13) | |
H20 | 0.6166 | 1.0466 | 0.6293 | 0.057* | |
C21 | 0.8224 (7) | 1.0641 (4) | 0.6538 (4) | 0.0508 (14) | |
H21 | 0.8482 | 1.1404 | 0.7003 | 0.061* | |
C22 | 0.9242 (6) | 1.0066 (4) | 0.6270 (3) | 0.0430 (12) | |
C23 | 1.0708 (7) | 1.0607 (4) | 0.6681 (4) | 0.0567 (15) | |
H23 | 1.1004 | 1.1360 | 0.7165 | 0.068* | |
C24 | 1.1656 (6) | 1.0042 (4) | 0.6376 (4) | 0.0544 (15) | |
H24 | 1.2596 | 1.0416 | 0.6645 | 0.065* | |
C25 | 1.1251 (5) | 0.8878 (4) | 0.5647 (3) | 0.0421 (11) | |
C26 | 1.2224 (6) | 0.8268 (5) | 0.5323 (4) | 0.0502 (13) | |
H26 | 1.3173 | 0.8615 | 0.5584 | 0.060* | |
C27 | 1.1761 (5) | 0.7166 (5) | 0.4623 (4) | 0.0510 (13) | |
H27 | 1.2388 | 0.6754 | 0.4388 | 0.061* | |
C28 | 1.0345 (5) | 0.6661 (4) | 0.4263 (4) | 0.0423 (11) | |
H28 | 1.0050 | 0.5900 | 0.3793 | 0.051* | |
C29 | 0.9827 (5) | 0.8309 (4) | 0.5243 (3) | 0.0341 (10) | |
C30 | 0.8807 (5) | 0.8921 (3) | 0.5566 (3) | 0.0329 (9) | |
N1 | 0.3746 (4) | 0.9679 (3) | 0.1525 (2) | 0.0279 (7) | |
N2 | 0.1515 (4) | 0.7866 (3) | 0.0266 (3) | 0.0301 (7) | |
N3 | 0.7440 (4) | 0.8360 (3) | 0.5147 (3) | 0.0336 (8) | |
N4 | 0.9384 (4) | 0.7202 (3) | 0.4551 (3) | 0.0327 (8) | |
O1 | 0.4867 (3) | 0.7132 (3) | 0.3296 (2) | 0.0335 (7) | |
O2 | 0.3873 (3) | 0.7601 (3) | 0.1962 (2) | 0.0373 (7) | |
O3 | 0.7101 (3) | 0.6864 (3) | 0.2695 (2) | 0.0334 (7) | |
O4 | 0.6157 (3) | 0.7426 (3) | 0.1420 (2) | 0.0343 (7) | |
O5 | 0.4955 (3) | 0.4784 (3) | 0.2286 (2) | 0.0367 (7) | |
O6 | 0.4716 (3) | 0.3388 (3) | 0.0794 (2) | 0.0437 (8) | |
O7 | 0.7675 (3) | 0.4725 (2) | 0.2970 (2) | 0.0312 (6) | |
O8 | 0.7455 (3) | 0.3471 (3) | 0.1432 (2) | 0.0332 (7) | |
O9 | 0.4107 (4) | 0.5618 (2) | 0.5819 (2) | 0.0377 (7) | |
O10 | 0.5211 (3) | 0.6404 (2) | 0.5004 (2) | 0.0327 (6) | |
O11 | 0.6588 (3) | 1.1005 (2) | 0.0627 (2) | 0.0303 (6) | |
O12 | 0.6003 (3) | 0.9218 (2) | 0.0601 (2) | 0.0301 (6) | |
O1W | 0.3270 (6) | 0.5642 (3) | 0.0164 (3) | 0.0809 (16) | |
H1W | 0.256 (6) | 0.517 (5) | −0.028 (5) | 0.121* | |
H2W | 0.361 (8) | 0.527 (6) | 0.049 (5) | 0.121* | |
O2W | 0.8222 (4) | 0.6129 (3) | 0.5631 (2) | 0.0471 (8) | |
H4W | 0.903 (3) | 0.647 (5) | 0.587 (4) | 0.071* | |
H3W | 0.810 (5) | 0.587 (5) | 0.605 (3) | 0.071* | |
O3W | 0.7480 (4) | 0.5376 (4) | 0.7024 (3) | 0.0559 (10) | |
H6W | 0.797 (5) | 0.500 (5) | 0.734 (5) | 0.084* | |
H5W | 0.667 (3) | 0.530 (6) | 0.709 (5) | 0.084* | |
O4W | 0.1326 (5) | 0.3750 (4) | 0.8570 (3) | 0.0608 (10) | |
H7W | 0.178 (6) | 0.375 (6) | 0.816 (4) | 0.091* | |
H8W | 0.160 (7) | 0.327 (5) | 0.886 (5) | 0.091* | |
O5W | 0.1009 (5) | 0.7206 (4) | 0.6868 (4) | 0.0720 (12) | |
H9W | 0.122 (3) | 0.684 (5) | 0.634 (2) | 0.108* | |
H10W | 0.081 (5) | 0.667 (4) | 0.710 (4) | 0.108* | |
O6W | 0.1495 (5) | 0.5978 (4) | 0.1865 (5) | 0.0855 (15) | |
H11W | 0.203 (6) | 0.667 (3) | 0.214 (6) | 0.128* | |
H12W | 0.066 (3) | 0.604 (6) | 0.158 (6) | 0.128* | |
Sm1 | 0.67090 (2) | 0.616669 (16) | 0.398451 (14) | 0.02428 (7) | |
Sm2 | 0.405893 (19) | 0.770463 (16) | 0.031268 (13) | 0.02208 (7) | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
C1 | 0.032 (2) | 0.0223 (19) | 0.0212 (19) | 0.0038 (16) | 0.0052 (16) | 0.0065 (15) |
C2 | 0.028 (2) | 0.0236 (19) | 0.0236 (19) | −0.0009 (16) | 0.0049 (16) | 0.0072 (16) |
C3 | 0.029 (2) | 0.029 (2) | 0.026 (2) | 0.0046 (17) | 0.0070 (17) | 0.0097 (17) |
C4 | 0.033 (2) | 0.0221 (19) | 0.0231 (19) | 0.0071 (16) | 0.0089 (16) | 0.0095 (16) |
C5 | 0.040 (2) | 0.0215 (19) | 0.0201 (19) | 0.0035 (17) | 0.0079 (17) | 0.0058 (15) |
C6 | 0.027 (2) | 0.027 (2) | 0.0255 (19) | 0.0065 (16) | 0.0085 (16) | 0.0115 (16) |
C7 | 0.037 (2) | 0.034 (2) | 0.025 (2) | 0.0037 (19) | 0.0062 (18) | 0.0044 (18) |
C8 | 0.056 (3) | 0.031 (2) | 0.031 (2) | −0.001 (2) | 0.008 (2) | 0.0025 (19) |
C9 | 0.066 (3) | 0.030 (2) | 0.034 (2) | 0.015 (2) | 0.016 (2) | 0.004 (2) |
C10 | 0.049 (3) | 0.040 (2) | 0.028 (2) | 0.022 (2) | 0.015 (2) | 0.0130 (19) |
C11 | 0.060 (3) | 0.050 (3) | 0.046 (3) | 0.035 (3) | 0.025 (3) | 0.020 (2) |
C12 | 0.043 (3) | 0.064 (3) | 0.044 (3) | 0.030 (3) | 0.018 (2) | 0.025 (3) |
C13 | 0.033 (2) | 0.054 (3) | 0.032 (2) | 0.016 (2) | 0.0113 (19) | 0.023 (2) |
C14 | 0.030 (2) | 0.070 (4) | 0.039 (3) | 0.011 (2) | 0.010 (2) | 0.023 (3) |
C15 | 0.025 (2) | 0.068 (4) | 0.040 (3) | −0.002 (2) | 0.005 (2) | 0.017 (3) |
C16 | 0.033 (2) | 0.041 (3) | 0.032 (2) | −0.002 (2) | 0.0110 (19) | 0.0057 (19) |
C17 | 0.031 (2) | 0.037 (2) | 0.026 (2) | 0.0086 (18) | 0.0102 (17) | 0.0156 (18) |
C18 | 0.035 (2) | 0.029 (2) | 0.0226 (19) | 0.0088 (17) | 0.0100 (17) | 0.0121 (17) |
C19 | 0.053 (3) | 0.033 (2) | 0.037 (2) | 0.014 (2) | 0.021 (2) | 0.015 (2) |
C20 | 0.080 (4) | 0.034 (3) | 0.039 (3) | 0.022 (3) | 0.030 (3) | 0.014 (2) |
C21 | 0.085 (4) | 0.026 (2) | 0.038 (3) | 0.006 (3) | 0.023 (3) | 0.007 (2) |
C22 | 0.067 (3) | 0.026 (2) | 0.029 (2) | 0.002 (2) | 0.009 (2) | 0.0098 (19) |
C23 | 0.079 (4) | 0.029 (3) | 0.042 (3) | −0.011 (3) | 0.007 (3) | 0.006 (2) |
C24 | 0.054 (3) | 0.039 (3) | 0.047 (3) | −0.014 (2) | −0.005 (3) | 0.012 (2) |
C25 | 0.045 (3) | 0.039 (3) | 0.033 (2) | −0.005 (2) | 0.001 (2) | 0.017 (2) |
C26 | 0.036 (3) | 0.059 (3) | 0.050 (3) | 0.000 (2) | 0.003 (2) | 0.027 (3) |
C27 | 0.037 (3) | 0.058 (3) | 0.055 (3) | 0.009 (2) | 0.012 (2) | 0.019 (3) |
C28 | 0.042 (3) | 0.042 (3) | 0.039 (3) | 0.010 (2) | 0.010 (2) | 0.012 (2) |
C29 | 0.038 (2) | 0.032 (2) | 0.026 (2) | 0.0001 (18) | −0.0004 (18) | 0.0137 (18) |
C30 | 0.046 (3) | 0.026 (2) | 0.023 (2) | 0.0011 (18) | 0.0055 (18) | 0.0105 (17) |
N1 | 0.0333 (19) | 0.0270 (17) | 0.0225 (16) | 0.0054 (14) | 0.0093 (14) | 0.0087 (14) |
N2 | 0.0286 (18) | 0.0313 (18) | 0.0257 (17) | 0.0020 (14) | 0.0066 (14) | 0.0079 (15) |
N3 | 0.043 (2) | 0.0275 (18) | 0.0292 (19) | 0.0091 (16) | 0.0098 (16) | 0.0107 (15) |
N4 | 0.034 (2) | 0.0282 (18) | 0.0317 (19) | 0.0032 (15) | 0.0052 (15) | 0.0112 (15) |
O1 | 0.0423 (18) | 0.0385 (17) | 0.0256 (15) | 0.0148 (14) | 0.0148 (13) | 0.0150 (13) |
O2 | 0.0405 (18) | 0.0489 (19) | 0.0313 (16) | 0.0181 (15) | 0.0129 (13) | 0.0228 (14) |
O3 | 0.0290 (15) | 0.0452 (18) | 0.0327 (16) | 0.0088 (13) | 0.0083 (12) | 0.0243 (14) |
O4 | 0.0293 (15) | 0.0494 (18) | 0.0316 (16) | 0.0067 (13) | 0.0097 (12) | 0.0252 (14) |
O5 | 0.0321 (17) | 0.0373 (17) | 0.0301 (16) | 0.0060 (13) | 0.0100 (13) | 0.0003 (13) |
O6 | 0.0328 (17) | 0.050 (2) | 0.0300 (17) | 0.0091 (15) | 0.0045 (13) | −0.0022 (15) |
O7 | 0.0332 (16) | 0.0280 (14) | 0.0236 (14) | 0.0071 (12) | 0.0049 (12) | 0.0025 (12) |
O8 | 0.0308 (16) | 0.0342 (16) | 0.0265 (15) | 0.0082 (13) | 0.0058 (12) | 0.0043 (12) |
O9 | 0.058 (2) | 0.0225 (14) | 0.0387 (17) | 0.0071 (14) | 0.0285 (16) | 0.0094 (13) |
O10 | 0.0454 (18) | 0.0239 (14) | 0.0342 (16) | 0.0057 (13) | 0.0180 (13) | 0.0141 (12) |
O11 | 0.0265 (15) | 0.0295 (15) | 0.0334 (15) | 0.0020 (12) | 0.0037 (12) | 0.0166 (12) |
O12 | 0.0254 (15) | 0.0295 (15) | 0.0406 (16) | 0.0083 (11) | 0.0093 (12) | 0.0203 (13) |
O1W | 0.116 (4) | 0.045 (2) | 0.050 (2) | −0.027 (2) | −0.014 (2) | 0.027 (2) |
O2W | 0.047 (2) | 0.057 (2) | 0.0391 (19) | 0.0041 (17) | 0.0060 (16) | 0.0290 (17) |
O3W | 0.058 (2) | 0.066 (3) | 0.051 (2) | 0.011 (2) | 0.020 (2) | 0.0300 (19) |
O4W | 0.067 (3) | 0.057 (2) | 0.065 (3) | 0.014 (2) | 0.035 (2) | 0.020 (2) |
O5W | 0.072 (3) | 0.093 (3) | 0.075 (3) | 0.041 (3) | 0.024 (2) | 0.054 (3) |
O6W | 0.058 (3) | 0.083 (3) | 0.124 (5) | 0.015 (2) | 0.022 (3) | 0.057 (3) |
Sm1 | 0.03183 (13) | 0.02100 (12) | 0.01871 (11) | 0.00441 (8) | 0.00696 (9) | 0.00747 (8) |
Sm2 | 0.02451 (12) | 0.02126 (12) | 0.01917 (11) | 0.00450 (8) | 0.00522 (8) | 0.00784 (8) |
Geometric parameters (Å, º) top
C1—O2 | 1.244 (5) | C23—C24 | 1.343 (9) |
C1—O1 | 1.249 (5) | C23—H23 | 0.9300 |
C1—C2 | 1.547 (6) | C24—C25 | 1.427 (7) |
C2—O4 | 1.245 (5) | C24—H24 | 0.9300 |
C2—O3 | 1.254 (5) | C25—C26 | 1.401 (8) |
C3—O5 | 1.243 (5) | C25—C29 | 1.409 (6) |
C3—O6 | 1.253 (5) | C26—C27 | 1.357 (8) |
C3—C4 | 1.545 (6) | C26—H26 | 0.9300 |
C4—O8 | 1.244 (5) | C27—C28 | 1.385 (7) |
C4—O7 | 1.260 (5) | C27—H27 | 0.9300 |
C5—O10 | 1.248 (5) | C28—N4 | 1.331 (6) |
C5—O9 | 1.254 (5) | C28—H28 | 0.9300 |
C5—C5i | 1.545 (8) | C29—N4 | 1.357 (5) |
C6—O11 | 1.244 (5) | C29—C30 | 1.443 (6) |
C6—O12 | 1.256 (5) | C30—N3 | 1.357 (6) |
C6—C6ii | 1.551 (7) | N1—Sm2 | 2.636 (3) |
C7—N1 | 1.342 (5) | N2—Sm2 | 2.598 (4) |
C7—C8 | 1.376 (6) | N3—Sm1 | 2.602 (3) |
C7—H7 | 0.9300 | N4—Sm1 | 2.660 (4) |
C8—C9 | 1.353 (7) | O1—Sm1 | 2.485 (3) |
C8—H8 | 0.9300 | O2—Sm2 | 2.538 (3) |
C9—C10 | 1.406 (7) | O3—Sm1 | 2.447 (3) |
C9—H9 | 0.9300 | O4—Sm2 | 2.428 (3) |
C10—C18 | 1.412 (6) | O5—Sm1 | 2.540 (3) |
C10—C11 | 1.427 (7) | O6—Sm2iii | 2.471 (3) |
C11—C12 | 1.332 (7) | O7—Sm1 | 2.420 (3) |
C11—H11 | 0.9300 | O8—Sm2iii | 2.444 (3) |
C12—C13 | 1.434 (7) | O9—Sm1i | 2.435 (3) |
C12—H12 | 0.9300 | O10—Sm1 | 2.402 (3) |
C13—C14 | 1.405 (7) | O11—Sm2ii | 2.473 (3) |
C13—C17 | 1.412 (6) | O12—Sm2 | 2.431 (3) |
C14—C15 | 1.358 (7) | O1W—Sm2 | 2.536 (4) |
C14—H14 | 0.9300 | O1W—H1W | 0.83 (2) |
C15—C16 | 1.397 (7) | O1W—H2W | 0.81 (2) |
C15—H15 | 0.9300 | O2W—Sm1 | 2.500 (3) |
C16—N2 | 1.324 (5) | O2W—H4W | 0.801 (19) |
C16—H16 | 0.9300 | O2W—H3W | 0.82 (2) |
C17—N2 | 1.360 (5) | O3W—H6W | 0.86 (2) |
C17—C18 | 1.442 (6) | O3W—H5W | 0.85 (2) |
C18—N1 | 1.353 (5) | O4W—H7W | 0.86 (2) |
C19—N3 | 1.334 (6) | O4W—H8W | 0.87 (2) |
C19—C20 | 1.400 (7) | O5W—H9W | 0.87 (2) |
C19—H19 | 0.9300 | O5W—H10W | 0.87 (2) |
C20—C21 | 1.356 (8) | O6W—H11W | 0.87 (2) |
C20—H20 | 0.9300 | O6W—H12W | 0.85 (2) |
C21—C22 | 1.392 (8) | Sm1—O9i | 2.435 (3) |
C21—H21 | 0.9300 | Sm2—O8iii | 2.444 (3) |
C22—C30 | 1.398 (6) | Sm2—O6iii | 2.471 (3) |
C22—C23 | 1.437 (8) | Sm2—O11ii | 2.473 (3) |
| | | |
O2—C1—O1 | 127.3 (4) | C30—N3—Sm1 | 121.1 (3) |
O2—C1—C2 | 115.7 (3) | C28—N4—C29 | 117.7 (4) |
O1—C1—C2 | 116.9 (4) | C28—N4—Sm1 | 123.5 (3) |
O4—C2—O3 | 125.5 (4) | C29—N4—Sm1 | 118.6 (3) |
O4—C2—C1 | 117.8 (4) | C1—O1—Sm1 | 118.5 (3) |
O3—C2—C1 | 116.6 (3) | C1—O2—Sm2 | 118.8 (3) |
O5—C3—O6 | 127.9 (4) | C2—O3—Sm1 | 120.0 (3) |
O5—C3—C4 | 116.4 (4) | C2—O4—Sm2 | 121.2 (3) |
O6—C3—C4 | 115.6 (4) | C3—O5—Sm1 | 118.4 (3) |
O8—C4—O7 | 125.5 (4) | C3—O6—Sm2iii | 120.4 (3) |
O8—C4—C3 | 117.1 (3) | C4—O7—Sm1 | 121.1 (3) |
O7—C4—C3 | 117.4 (4) | C4—O8—Sm2iii | 121.1 (3) |
O10—C5—O9 | 126.6 (4) | C5—O9—Sm1i | 119.1 (3) |
O10—C5—C5i | 117.2 (4) | C5—O10—Sm1 | 120.0 (3) |
O9—C5—C5i | 116.3 (4) | C6—O11—Sm2ii | 117.7 (2) |
O11—C6—O12 | 126.8 (4) | C6—O12—Sm2 | 119.6 (2) |
O11—C6—C6ii | 117.0 (4) | Sm2—O1W—H1W | 125 (5) |
O12—C6—C6ii | 116.1 (4) | Sm2—O1W—H2W | 132 (5) |
N1—C7—C8 | 124.6 (4) | H1W—O1W—H2W | 103 (3) |
N1—C7—H7 | 117.7 | Sm1—O2W—H4W | 119 (4) |
C8—C7—H7 | 117.7 | Sm1—O2W—H3W | 135 (4) |
C9—C8—C7 | 118.6 (4) | H4W—O2W—H3W | 105 (3) |
C9—C8—H8 | 120.7 | H6W—O3W—H5W | 108 (3) |
C7—C8—H8 | 120.7 | H7W—O4W—H8W | 108 (3) |
C8—C9—C10 | 119.8 (4) | H9W—O5W—H10W | 105 (3) |
C8—C9—H9 | 120.1 | H11W—O6W—H12W | 108 (3) |
C10—C9—H9 | 120.1 | O10—Sm1—O7 | 142.51 (10) |
C9—C10—C18 | 117.8 (4) | O10—Sm1—O9i | 67.00 (9) |
C9—C10—C11 | 122.8 (4) | O7—Sm1—O9i | 75.58 (10) |
C18—C10—C11 | 119.3 (4) | O10—Sm1—O3 | 137.47 (10) |
C12—C11—C10 | 121.6 (5) | O7—Sm1—O3 | 73.69 (10) |
C12—C11—H11 | 119.2 | O9i—Sm1—O3 | 140.83 (10) |
C10—C11—H11 | 119.2 | O10—Sm1—O1 | 72.64 (9) |
C11—C12—C13 | 121.0 (4) | O7—Sm1—O1 | 125.13 (9) |
C11—C12—H12 | 119.5 | O9i—Sm1—O1 | 116.33 (11) |
C13—C12—H12 | 119.5 | O3—Sm1—O1 | 65.71 (10) |
C14—C13—C17 | 117.7 (4) | O10—Sm1—O2W | 76.25 (11) |
C14—C13—C12 | 122.6 (4) | O7—Sm1—O2W | 93.52 (11) |
C17—C13—C12 | 119.7 (4) | O9i—Sm1—O2W | 69.82 (11) |
C15—C14—C13 | 119.5 (4) | O3—Sm1—O2W | 135.39 (11) |
C15—C14—H14 | 120.3 | O1—Sm1—O2W | 141.35 (11) |
C13—C14—H14 | 120.3 | O10—Sm1—O5 | 99.40 (10) |
C14—C15—C16 | 119.3 (5) | O7—Sm1—O5 | 65.38 (9) |
C14—C15—H15 | 120.4 | O9i—Sm1—O5 | 71.69 (11) |
C16—C15—H15 | 120.4 | O3—Sm1—O5 | 73.74 (10) |
N2—C16—C15 | 123.4 (5) | O1—Sm1—O5 | 68.84 (10) |
N2—C16—H16 | 118.3 | O2W—Sm1—O5 | 139.67 (11) |
C15—C16—H16 | 118.3 | O10—Sm1—N3 | 75.63 (11) |
N2—C17—C13 | 122.2 (4) | O7—Sm1—N3 | 138.21 (11) |
N2—C17—C18 | 119.0 (4) | O9i—Sm1—N3 | 135.10 (10) |
C13—C17—C18 | 118.8 (4) | O3—Sm1—N3 | 83.95 (11) |
N1—C18—C10 | 122.1 (4) | O1—Sm1—N3 | 72.52 (10) |
N1—C18—C17 | 118.4 (4) | O2W—Sm1—N3 | 78.04 (11) |
C10—C18—C17 | 119.4 (4) | O5—Sm1—N3 | 140.63 (10) |
N3—C19—C20 | 123.0 (5) | O10—Sm1—N4 | 127.74 (10) |
N3—C19—H19 | 118.5 | O7—Sm1—N4 | 76.43 (10) |
C20—C19—H19 | 118.5 | O9i—Sm1—N4 | 125.11 (11) |
C21—C20—C19 | 118.8 (5) | O3—Sm1—N4 | 69.55 (10) |
C21—C20—H20 | 120.6 | O1—Sm1—N4 | 118.45 (10) |
C19—C20—H20 | 120.6 | O2W—Sm1—N4 | 65.91 (11) |
C20—C21—C22 | 120.0 (4) | O5—Sm1—N4 | 132.78 (10) |
C20—C21—H21 | 120.0 | N3—Sm1—N4 | 62.66 (12) |
C22—C21—H21 | 120.0 | O4—Sm2—O12 | 72.39 (9) |
C21—C22—C30 | 118.2 (5) | O4—Sm2—O8iii | 131.90 (10) |
C21—C22—C23 | 122.6 (5) | O12—Sm2—O8iii | 119.23 (10) |
C30—C22—C23 | 119.3 (5) | O4—Sm2—O6iii | 73.01 (10) |
C24—C23—C22 | 121.0 (5) | O12—Sm2—O6iii | 78.50 (10) |
C24—C23—H23 | 119.5 | O8iii—Sm2—O6iii | 65.40 (10) |
C22—C23—H23 | 119.5 | O4—Sm2—O11ii | 138.26 (9) |
C23—C24—C25 | 121.4 (5) | O12—Sm2—O11ii | 65.95 (9) |
C23—C24—H24 | 119.3 | O8iii—Sm2—O11ii | 70.84 (10) |
C25—C24—H24 | 119.3 | O6iii—Sm2—O11ii | 95.71 (11) |
C26—C25—C29 | 118.3 (4) | O4—Sm2—O1W | 78.70 (14) |
C26—C25—C24 | 122.4 (5) | O12—Sm2—O1W | 146.94 (16) |
C29—C25—C24 | 119.3 (5) | O8iii—Sm2—O1W | 70.21 (12) |
C27—C26—C25 | 119.1 (5) | O6iii—Sm2—O1W | 78.00 (17) |
C27—C26—H26 | 120.4 | O11ii—Sm2—O1W | 139.46 (11) |
C25—C26—H26 | 120.4 | O4—Sm2—O2 | 64.97 (10) |
C26—C27—C28 | 119.3 (5) | O12—Sm2—O2 | 112.46 (10) |
C26—C27—H27 | 120.3 | O8iii—Sm2—O2 | 128.30 (10) |
C28—C27—H27 | 120.3 | O6iii—Sm2—O2 | 129.26 (11) |
N4—C28—C27 | 123.7 (5) | O11ii—Sm2—O2 | 134.65 (10) |
N4—C28—H28 | 118.1 | O1W—Sm2—O2 | 67.28 (13) |
C27—C28—H28 | 118.1 | O4—Sm2—N2 | 138.34 (10) |
N4—C29—C25 | 121.8 (4) | O12—Sm2—N2 | 128.75 (10) |
N4—C29—C30 | 118.9 (4) | O8iii—Sm2—N2 | 74.10 (10) |
C25—C29—C30 | 119.3 (4) | O6iii—Sm2—N2 | 139.15 (10) |
N3—C30—C22 | 122.3 (4) | O11ii—Sm2—N2 | 75.15 (10) |
N3—C30—C29 | 118.0 (4) | O1W—Sm2—N2 | 83.84 (17) |
C22—C30—C29 | 119.8 (4) | O2—Sm2—N2 | 73.42 (10) |
C7—N1—C18 | 116.9 (4) | O4—Sm2—N1 | 100.81 (10) |
C7—N1—Sm2 | 124.1 (3) | O12—Sm2—N1 | 72.36 (10) |
C18—N1—Sm2 | 118.6 (3) | O8iii—Sm2—N1 | 127.28 (10) |
C16—N2—C17 | 117.9 (4) | O6iii—Sm2—N1 | 150.65 (11) |
C16—N2—Sm2 | 122.3 (3) | O11ii—Sm2—N1 | 69.42 (10) |
C17—N2—Sm2 | 119.6 (3) | O1W—Sm2—N1 | 129.85 (16) |
C19—N3—C30 | 117.9 (4) | O2—Sm2—N1 | 67.55 (10) |
C19—N3—Sm1 | 120.8 (3) | N2—Sm2—N1 | 63.31 (10) |
| | | |
O2—C1—C2—O4 | 3.6 (5) | C4—O7—Sm1—O1 | −25.7 (3) |
O1—C1—C2—O4 | −176.7 (4) | C4—O7—Sm1—O2W | 154.7 (3) |
O2—C1—C2—O3 | −177.4 (4) | C4—O7—Sm1—O5 | 10.4 (3) |
O1—C1—C2—O3 | 2.4 (5) | C4—O7—Sm1—N3 | −129.4 (3) |
O5—C3—C4—O8 | −174.6 (4) | C4—O7—Sm1—N4 | −141.2 (3) |
O6—C3—C4—O8 | 4.6 (6) | C2—O3—Sm1—O10 | −24.4 (4) |
O5—C3—C4—O7 | 6.2 (6) | C2—O3—Sm1—O7 | 130.3 (3) |
O6—C3—C4—O7 | −174.7 (4) | C2—O3—Sm1—O9i | 90.7 (3) |
N1—C7—C8—C9 | 2.9 (7) | C2—O3—Sm1—O1 | −11.8 (3) |
C7—C8—C9—C10 | 0.5 (7) | C2—O3—Sm1—O2W | −151.5 (3) |
C8—C9—C10—C18 | −1.7 (7) | C2—O3—Sm1—O5 | 61.9 (3) |
C8—C9—C10—C11 | 175.8 (5) | C2—O3—Sm1—N3 | −85.4 (3) |
C9—C10—C11—C12 | −177.3 (5) | C2—O3—Sm1—N4 | −148.4 (3) |
C18—C10—C11—C12 | 0.2 (7) | C1—O1—Sm1—O10 | −175.8 (3) |
C10—C11—C12—C13 | −1.1 (8) | C1—O1—Sm1—O7 | −33.0 (3) |
C11—C12—C13—C14 | −179.5 (5) | C1—O1—Sm1—O9i | −123.5 (3) |
C11—C12—C13—C17 | −0.6 (7) | C1—O1—Sm1—O3 | 13.1 (3) |
C17—C13—C14—C15 | −1.4 (7) | C1—O1—Sm1—O2W | 146.4 (3) |
C12—C13—C14—C15 | 177.5 (5) | C1—O1—Sm1—O5 | −68.0 (3) |
C13—C14—C15—C16 | 0.3 (7) | C1—O1—Sm1—N3 | 104.3 (3) |
C14—C15—C16—N2 | 0.4 (8) | C1—O1—Sm1—N4 | 60.2 (3) |
C14—C13—C17—N2 | 1.9 (6) | C3—O5—Sm1—O10 | −150.6 (3) |
C12—C13—C17—N2 | −177.0 (4) | C3—O5—Sm1—O7 | −6.6 (3) |
C14—C13—C17—C18 | −177.9 (4) | C3—O5—Sm1—O9i | −88.7 (3) |
C12—C13—C17—C18 | 3.1 (6) | C3—O5—Sm1—O3 | 72.6 (3) |
C9—C10—C18—N1 | −0.2 (6) | C3—O5—Sm1—O1 | 142.3 (3) |
C11—C10—C18—N1 | −177.7 (4) | C3—O5—Sm1—O2W | −70.8 (4) |
C9—C10—C18—C17 | 179.9 (4) | C3—O5—Sm1—N3 | 130.7 (3) |
C11—C10—C18—C17 | 2.4 (6) | C3—O5—Sm1—N4 | 32.6 (4) |
N2—C17—C18—N1 | −3.7 (6) | C19—N3—Sm1—O10 | −34.1 (3) |
C13—C17—C18—N1 | 176.1 (4) | C30—N3—Sm1—O10 | 139.8 (3) |
N2—C17—C18—C10 | 176.2 (4) | C19—N3—Sm1—O7 | 165.5 (3) |
C13—C17—C18—C10 | −4.0 (6) | C30—N3—Sm1—O7 | −20.6 (4) |
N3—C19—C20—C21 | 0.0 (7) | C19—N3—Sm1—O9i | −68.2 (4) |
C19—C20—C21—C22 | 0.0 (7) | C30—N3—Sm1—O9i | 105.8 (3) |
C20—C21—C22—C30 | 0.2 (7) | C19—N3—Sm1—O3 | 108.3 (3) |
C20—C21—C22—C23 | 179.5 (5) | C30—N3—Sm1—O3 | −77.8 (3) |
C21—C22—C23—C24 | −177.4 (5) | C19—N3—Sm1—O1 | 41.9 (3) |
C30—C22—C23—C24 | 2.0 (8) | C30—N3—Sm1—O1 | −144.2 (3) |
C22—C23—C24—C25 | −1.1 (8) | C19—N3—Sm1—O2W | −112.7 (3) |
C23—C24—C25—C26 | −179.6 (5) | C30—N3—Sm1—O2W | 61.2 (3) |
C23—C24—C25—C29 | −0.3 (8) | C19—N3—Sm1—O5 | 53.3 (4) |
C29—C25—C26—C27 | 1.1 (7) | C30—N3—Sm1—O5 | −132.8 (3) |
C24—C25—C26—C27 | −179.6 (5) | C19—N3—Sm1—N4 | 178.4 (4) |
C25—C26—C27—C28 | −1.4 (8) | C30—N3—Sm1—N4 | −7.7 (3) |
C26—C27—C28—N4 | 1.1 (8) | C28—N4—Sm1—O10 | 139.6 (3) |
C26—C25—C29—N4 | −0.5 (7) | C29—N4—Sm1—O10 | −34.1 (3) |
C24—C25—C29—N4 | −179.8 (4) | C28—N4—Sm1—O7 | −8.1 (3) |
C26—C25—C29—C30 | −180.0 (4) | C29—N4—Sm1—O7 | 178.2 (3) |
C24—C25—C29—C30 | 0.8 (6) | C28—N4—Sm1—O9i | 53.0 (4) |
C21—C22—C30—N3 | −0.4 (6) | C29—N4—Sm1—O9i | −120.7 (3) |
C23—C22—C30—N3 | −179.8 (4) | C28—N4—Sm1—O3 | −85.5 (4) |
C21—C22—C30—C29 | 177.9 (4) | C29—N4—Sm1—O3 | 100.8 (3) |
C23—C22—C30—C29 | −1.5 (6) | C28—N4—Sm1—O1 | −131.0 (3) |
N4—C29—C30—N3 | −0.9 (6) | C29—N4—Sm1—O1 | 55.3 (3) |
C25—C29—C30—N3 | 178.5 (4) | C28—N4—Sm1—O2W | 92.1 (4) |
N4—C29—C30—C22 | −179.3 (4) | C29—N4—Sm1—O2W | −81.6 (3) |
C25—C29—C30—C22 | 0.2 (6) | C28—N4—Sm1—O5 | −44.3 (4) |
C8—C7—N1—C18 | −4.6 (6) | C29—N4—Sm1—O5 | 142.0 (3) |
C8—C7—N1—Sm2 | 167.9 (3) | C28—N4—Sm1—N3 | −179.3 (4) |
C10—C18—N1—C7 | 3.2 (6) | C29—N4—Sm1—N3 | 7.0 (3) |
C17—C18—N1—C7 | −176.9 (4) | C2—O4—Sm2—O12 | 137.0 (3) |
C10—C18—N1—Sm2 | −169.8 (3) | C2—O4—Sm2—O8iii | −109.2 (3) |
C17—C18—N1—Sm2 | 10.1 (5) | C2—O4—Sm2—O6iii | −140.0 (3) |
C15—C16—N2—C17 | 0.1 (7) | C2—O4—Sm2—O11ii | 140.7 (3) |
C15—C16—N2—Sm2 | −176.5 (4) | C2—O4—Sm2—O1W | −59.2 (3) |
C13—C17—N2—C16 | −1.2 (6) | C2—O4—Sm2—O2 | 10.8 (3) |
C18—C17—N2—C16 | 178.6 (4) | C2—O4—Sm2—N2 | 7.9 (4) |
C13—C17—N2—Sm2 | 175.5 (3) | C2—O4—Sm2—N1 | 69.6 (3) |
C18—C17—N2—Sm2 | −4.7 (5) | C6—O12—Sm2—O4 | −167.6 (3) |
C20—C19—N3—C30 | −0.2 (6) | C6—O12—Sm2—O8iii | 63.6 (3) |
C20—C19—N3—Sm1 | 173.9 (3) | C6—O12—Sm2—O6iii | 116.7 (3) |
C22—C30—N3—C19 | 0.4 (6) | C6—O12—Sm2—O11ii | 15.1 (3) |
C29—C30—N3—C19 | −177.9 (4) | C6—O12—Sm2—O1W | 162.2 (3) |
C22—C30—N3—Sm1 | −173.7 (3) | C6—O12—Sm2—O2 | −115.3 (3) |
C29—C30—N3—Sm1 | 8.0 (5) | C6—O12—Sm2—N2 | −29.0 (3) |
C27—C28—N4—C29 | −0.5 (7) | C6—O12—Sm2—N1 | −59.7 (3) |
C27—C28—N4—Sm1 | −174.3 (4) | C1—O2—Sm2—O4 | −8.5 (3) |
C25—C29—N4—C28 | 0.2 (6) | C1—O2—Sm2—O12 | −64.9 (3) |
C30—C29—N4—C28 | 179.7 (4) | C1—O2—Sm2—O8iii | 116.2 (3) |
C25—C29—N4—Sm1 | 174.3 (3) | C1—O2—Sm2—O6iii | 28.5 (3) |
C30—C29—N4—Sm1 | −6.3 (5) | C1—O2—Sm2—O11ii | −142.7 (3) |
O2—C1—O1—Sm1 | 166.4 (3) | C1—O2—Sm2—O1W | 79.2 (3) |
C2—C1—O1—Sm1 | −13.3 (4) | C1—O2—Sm2—N2 | 169.4 (3) |
O1—C1—O2—Sm2 | −173.5 (3) | C1—O2—Sm2—N1 | −123.2 (3) |
C2—C1—O2—Sm2 | 6.2 (4) | C16—N2—Sm2—O4 | −101.2 (3) |
O4—C2—O3—Sm1 | −170.9 (3) | C17—N2—Sm2—O4 | 82.2 (3) |
C1—C2—O3—Sm1 | 10.1 (4) | C16—N2—Sm2—O12 | 150.2 (3) |
O3—C2—O4—Sm2 | 168.9 (3) | C17—N2—Sm2—O12 | −26.3 (3) |
C1—C2—O4—Sm2 | −12.2 (5) | C16—N2—Sm2—O8iii | 35.2 (3) |
O6—C3—O5—Sm1 | −175.9 (4) | C17—N2—Sm2—O8iii | −141.3 (3) |
C4—C3—O5—Sm1 | 3.1 (5) | C16—N2—Sm2—O6iii | 27.7 (4) |
O5—C3—O6—Sm2iii | 171.8 (3) | C17—N2—Sm2—O6iii | −148.9 (3) |
C4—C3—O6—Sm2iii | −7.2 (5) | C16—N2—Sm2—O11ii | 109.1 (3) |
O8—C4—O7—Sm1 | 167.8 (3) | C17—N2—Sm2—O11ii | −67.4 (3) |
C3—C4—O7—Sm1 | −13.0 (5) | C16—N2—Sm2—O1W | −35.9 (3) |
O7—C4—O8—Sm2iii | 179.5 (3) | C17—N2—Sm2—O1W | 147.5 (3) |
C3—C4—O8—Sm2iii | 0.3 (5) | C16—N2—Sm2—O2 | −104.0 (3) |
O10—C5—O9—Sm1i | 174.9 (3) | C17—N2—Sm2—O2 | 79.4 (3) |
C5i—C5—O9—Sm1i | −5.5 (6) | C16—N2—Sm2—N1 | −176.8 (4) |
O9—C5—O10—Sm1 | 174.5 (3) | C17—N2—Sm2—N1 | 6.7 (3) |
C5i—C5—O10—Sm1 | −5.1 (6) | C7—N1—Sm2—O4 | 39.9 (3) |
O12—C6—O11—Sm2ii | 166.6 (3) | C18—N1—Sm2—O4 | −147.7 (3) |
C6ii—C6—O11—Sm2ii | −16.5 (5) | C7—N1—Sm2—O12 | −27.5 (3) |
O11—C6—O12—Sm2 | 164.0 (3) | C18—N1—Sm2—O12 | 144.9 (3) |
C6ii—C6—O12—Sm2 | −13.0 (5) | C7—N1—Sm2—O8iii | −141.2 (3) |
C5—O10—Sm1—O7 | 9.6 (4) | C18—N1—Sm2—O8iii | 31.2 (3) |
C5—O10—Sm1—O9i | 5.6 (3) | C7—N1—Sm2—O6iii | −34.6 (4) |
C5—O10—Sm1—O3 | 147.2 (3) | C18—N1—Sm2—O6iii | 137.9 (3) |
C5—O10—Sm1—O1 | 135.2 (3) | C7—N1—Sm2—O11ii | −97.8 (3) |
C5—O10—Sm1—O2W | −68.0 (3) | C18—N1—Sm2—O11ii | 74.6 (3) |
C5—O10—Sm1—O5 | 71.0 (3) | C7—N1—Sm2—O1W | 124.2 (3) |
C5—O10—Sm1—N3 | −148.9 (3) | C18—N1—Sm2—O1W | −63.4 (3) |
C5—O10—Sm1—N4 | −111.9 (3) | C7—N1—Sm2—O2 | 96.9 (3) |
C4—O7—Sm1—O10 | 82.8 (3) | C18—N1—Sm2—O2 | −90.7 (3) |
C4—O7—Sm1—O9i | 86.5 (3) | C7—N1—Sm2—N2 | 179.0 (3) |
C4—O7—Sm1—O3 | −68.9 (3) | C18—N1—Sm2—N2 | −8.6 (3) |
Symmetry codes: (i) −x+1, −y+1, −z+1; (ii) −x+1, −y+2, −z; (iii) −x+1, −y+1, −z. |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
C28—H28···O7 | 0.93 | 2.43 | 3.095 (6) | 128 |
C14—H14···O12iv | 0.93 | 2.55 | 3.408 (6) | 154 |
C12—H12···O11iv | 0.93 | 2.52 | 3.387 (5) | 155 |
C8—H8···O9v | 0.93 | 2.51 | 3.254 (5) | 137 |
O6W—H11W···O2 | 0.87 (2) | 2.23 (6) | 2.935 (6) | 138 (8) |
O5W—H10W···O7i | 0.87 (2) | 2.44 (6) | 2.915 (5) | 115 (5) |
O5W—H10W···O8i | 0.87 (2) | 2.45 (4) | 2.983 (5) | 120 (3) |
O4W—H7W···O3i | 0.86 (2) | 1.96 (3) | 2.762 (5) | 155 (6) |
O3W—H6W···O6Wi | 0.86 (2) | 1.98 (3) | 2.800 (6) | 161 (5) |
O3W—H5W···O5i | 0.85 (2) | 2.12 (3) | 2.946 (5) | 162 (6) |
O2W—H4W···O5Wvi | 0.80 (2) | 2.04 (3) | 2.805 (6) | 161 (5) |
O2W—H3W···O3W | 0.82 (2) | 1.96 (2) | 2.774 (5) | 169 (6) |
O1W—H2W···O6 | 0.81 (2) | 2.82 (4) | 3.566 (6) | 155 (8) |
O1W—H2W···O5 | 0.81 (2) | 2.90 (3) | 3.666 (5) | 158 (7) |
O1W—H1W···O4Wvii | 0.83 (2) | 1.99 (4) | 2.793 (6) | 162 (9) |
Symmetry codes: (i) −x+1, −y+1, −z+1; (iv) x−1, y, z; (v) −x+1, −y+2, −z+1; (vi) x+1, y, z; (vii) x, y, z−1. |