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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

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536807010586/zl2003sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536807010586/zl2003Isup2.hkl
Contains datablock I

CCDC reference: 643680

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](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

Computing details top

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-µ2-oxalato] tetrahydrate] top
Crystal data top
[Sm2(C2O4)3(C10H8N2)2(H2O)2]·4H2OZ = 2
Mr = 1033.26F(000) = 1008
Triclinic, P1Dx = 2.069 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 10.1716 (1) ÅCell parameters from 5970 reflections
b = 12.4806 (2) Åθ = 1.2–26.0°
c = 14.7630 (2) ŵ = 3.60 mm1
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 tube5578 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.018
φ and ω scansθmax = 26.0°, θmin = 2.1°
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
h = 912
Tmin = 0.514, Tmax = 0.649k = 1515
10096 measured reflectionsl = 1818
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)] = 0.027Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.081H 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 parametersΔρmax = 0.50 e Å3
21 restraintsΔρmin = 2.61 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*/Ueq
C10.4838 (4)0.7321 (3)0.2511 (3)0.0267 (8)
C20.6140 (4)0.7188 (3)0.2173 (3)0.0270 (8)
C30.5396 (4)0.4089 (4)0.1681 (3)0.0286 (9)
C40.6979 (4)0.4097 (3)0.2056 (3)0.0257 (8)
C50.4803 (4)0.5586 (3)0.5236 (3)0.0283 (9)
C60.5759 (4)1.0064 (3)0.0347 (3)0.0259 (8)
C70.4811 (5)1.0577 (4)0.2161 (3)0.0352 (10)
H70.57181.04480.22710.042*
C80.4656 (6)1.1676 (4)0.2661 (4)0.0439 (12)
H80.54371.22730.30700.053*
C90.3344 (6)1.1870 (4)0.2546 (4)0.0453 (12)
H90.32151.26080.28730.054*
C100.2178 (5)1.0954 (4)0.1931 (3)0.0375 (10)
C110.0769 (6)1.1077 (5)0.1828 (4)0.0478 (12)
H110.06031.17990.21580.057*
C120.0315 (5)1.0183 (5)0.1273 (4)0.0466 (12)
H120.12201.02880.12300.056*
C130.0108 (5)0.9059 (4)0.0739 (3)0.0375 (10)
C140.1225 (5)0.8098 (5)0.0139 (4)0.0460 (12)
H140.21410.81650.00960.055*
C150.0957 (5)0.7070 (5)0.0377 (4)0.0473 (12)
H150.16870.64280.07790.057*
C160.0428 (5)0.6988 (4)0.0297 (3)0.0380 (10)
H160.05950.62800.06580.046*
C170.1263 (4)0.8898 (4)0.0793 (3)0.0298 (9)
C180.2433 (4)0.9860 (3)0.1430 (3)0.0279 (8)
C190.6495 (5)0.8940 (4)0.5422 (3)0.0385 (10)
H190.55540.85640.51370.046*
C200.6854 (6)1.0089 (4)0.6119 (4)0.0478 (13)
H200.61661.04660.62930.057*
C210.8224 (7)1.0641 (4)0.6538 (4)0.0508 (14)
H210.84821.14040.70030.061*
C220.9242 (6)1.0066 (4)0.6270 (3)0.0430 (12)
C231.0708 (7)1.0607 (4)0.6681 (4)0.0567 (15)
H231.10041.13600.71650.068*
C241.1656 (6)1.0042 (4)0.6376 (4)0.0544 (15)
H241.25961.04160.66450.065*
C251.1251 (5)0.8878 (4)0.5647 (3)0.0421 (11)
C261.2224 (6)0.8268 (5)0.5323 (4)0.0502 (13)
H261.31730.86150.55840.060*
C271.1761 (5)0.7166 (5)0.4623 (4)0.0510 (13)
H271.23880.67540.43880.061*
C281.0345 (5)0.6661 (4)0.4263 (4)0.0423 (11)
H281.00500.59000.37930.051*
C290.9827 (5)0.8309 (4)0.5243 (3)0.0341 (10)
C300.8807 (5)0.8921 (3)0.5566 (3)0.0329 (9)
N10.3746 (4)0.9679 (3)0.1525 (2)0.0279 (7)
N20.1515 (4)0.7866 (3)0.0266 (3)0.0301 (7)
N30.7440 (4)0.8360 (3)0.5147 (3)0.0336 (8)
N40.9384 (4)0.7202 (3)0.4551 (3)0.0327 (8)
O10.4867 (3)0.7132 (3)0.3296 (2)0.0335 (7)
O20.3873 (3)0.7601 (3)0.1962 (2)0.0373 (7)
O30.7101 (3)0.6864 (3)0.2695 (2)0.0334 (7)
O40.6157 (3)0.7426 (3)0.1420 (2)0.0343 (7)
O50.4955 (3)0.4784 (3)0.2286 (2)0.0367 (7)
O60.4716 (3)0.3388 (3)0.0794 (2)0.0437 (8)
O70.7675 (3)0.4725 (2)0.2970 (2)0.0312 (6)
O80.7455 (3)0.3471 (3)0.1432 (2)0.0332 (7)
O90.4107 (4)0.5618 (2)0.5819 (2)0.0377 (7)
O100.5211 (3)0.6404 (2)0.5004 (2)0.0327 (6)
O110.6588 (3)1.1005 (2)0.0627 (2)0.0303 (6)
O120.6003 (3)0.9218 (2)0.0601 (2)0.0301 (6)
O1W0.3270 (6)0.5642 (3)0.0164 (3)0.0809 (16)
H1W0.256 (6)0.517 (5)0.028 (5)0.121*
H2W0.361 (8)0.527 (6)0.049 (5)0.121*
O2W0.8222 (4)0.6129 (3)0.5631 (2)0.0471 (8)
H4W0.903 (3)0.647 (5)0.587 (4)0.071*
H3W0.810 (5)0.587 (5)0.605 (3)0.071*
O3W0.7480 (4)0.5376 (4)0.7024 (3)0.0559 (10)
H6W0.797 (5)0.500 (5)0.734 (5)0.084*
H5W0.667 (3)0.530 (6)0.709 (5)0.084*
O4W0.1326 (5)0.3750 (4)0.8570 (3)0.0608 (10)
H7W0.178 (6)0.375 (6)0.816 (4)0.091*
H8W0.160 (7)0.327 (5)0.886 (5)0.091*
O5W0.1009 (5)0.7206 (4)0.6868 (4)0.0720 (12)
H9W0.122 (3)0.684 (5)0.634 (2)0.108*
H10W0.081 (5)0.667 (4)0.710 (4)0.108*
O6W0.1495 (5)0.5978 (4)0.1865 (5)0.0855 (15)
H11W0.203 (6)0.667 (3)0.214 (6)0.128*
H12W0.066 (3)0.604 (6)0.158 (6)0.128*
Sm10.67090 (2)0.616669 (16)0.398451 (14)0.02428 (7)
Sm20.405893 (19)0.770463 (16)0.031268 (13)0.02208 (7)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
C10.032 (2)0.0223 (19)0.0212 (19)0.0038 (16)0.0052 (16)0.0065 (15)
C20.028 (2)0.0236 (19)0.0236 (19)0.0009 (16)0.0049 (16)0.0072 (16)
C30.029 (2)0.029 (2)0.026 (2)0.0046 (17)0.0070 (17)0.0097 (17)
C40.033 (2)0.0221 (19)0.0231 (19)0.0071 (16)0.0089 (16)0.0095 (16)
C50.040 (2)0.0215 (19)0.0201 (19)0.0035 (17)0.0079 (17)0.0058 (15)
C60.027 (2)0.027 (2)0.0255 (19)0.0065 (16)0.0085 (16)0.0115 (16)
C70.037 (2)0.034 (2)0.025 (2)0.0037 (19)0.0062 (18)0.0044 (18)
C80.056 (3)0.031 (2)0.031 (2)0.001 (2)0.008 (2)0.0025 (19)
C90.066 (3)0.030 (2)0.034 (2)0.015 (2)0.016 (2)0.004 (2)
C100.049 (3)0.040 (2)0.028 (2)0.022 (2)0.015 (2)0.0130 (19)
C110.060 (3)0.050 (3)0.046 (3)0.035 (3)0.025 (3)0.020 (2)
C120.043 (3)0.064 (3)0.044 (3)0.030 (3)0.018 (2)0.025 (3)
C130.033 (2)0.054 (3)0.032 (2)0.016 (2)0.0113 (19)0.023 (2)
C140.030 (2)0.070 (4)0.039 (3)0.011 (2)0.010 (2)0.023 (3)
C150.025 (2)0.068 (4)0.040 (3)0.002 (2)0.005 (2)0.017 (3)
C160.033 (2)0.041 (3)0.032 (2)0.002 (2)0.0110 (19)0.0057 (19)
C170.031 (2)0.037 (2)0.026 (2)0.0086 (18)0.0102 (17)0.0156 (18)
C180.035 (2)0.029 (2)0.0226 (19)0.0088 (17)0.0100 (17)0.0121 (17)
C190.053 (3)0.033 (2)0.037 (2)0.014 (2)0.021 (2)0.015 (2)
C200.080 (4)0.034 (3)0.039 (3)0.022 (3)0.030 (3)0.014 (2)
C210.085 (4)0.026 (2)0.038 (3)0.006 (3)0.023 (3)0.007 (2)
C220.067 (3)0.026 (2)0.029 (2)0.002 (2)0.009 (2)0.0098 (19)
C230.079 (4)0.029 (3)0.042 (3)0.011 (3)0.007 (3)0.006 (2)
C240.054 (3)0.039 (3)0.047 (3)0.014 (2)0.005 (3)0.012 (2)
C250.045 (3)0.039 (3)0.033 (2)0.005 (2)0.001 (2)0.017 (2)
C260.036 (3)0.059 (3)0.050 (3)0.000 (2)0.003 (2)0.027 (3)
C270.037 (3)0.058 (3)0.055 (3)0.009 (2)0.012 (2)0.019 (3)
C280.042 (3)0.042 (3)0.039 (3)0.010 (2)0.010 (2)0.012 (2)
C290.038 (2)0.032 (2)0.026 (2)0.0001 (18)0.0004 (18)0.0137 (18)
C300.046 (3)0.026 (2)0.023 (2)0.0011 (18)0.0055 (18)0.0105 (17)
N10.0333 (19)0.0270 (17)0.0225 (16)0.0054 (14)0.0093 (14)0.0087 (14)
N20.0286 (18)0.0313 (18)0.0257 (17)0.0020 (14)0.0066 (14)0.0079 (15)
N30.043 (2)0.0275 (18)0.0292 (19)0.0091 (16)0.0098 (16)0.0107 (15)
N40.034 (2)0.0282 (18)0.0317 (19)0.0032 (15)0.0052 (15)0.0112 (15)
O10.0423 (18)0.0385 (17)0.0256 (15)0.0148 (14)0.0148 (13)0.0150 (13)
O20.0405 (18)0.0489 (19)0.0313 (16)0.0181 (15)0.0129 (13)0.0228 (14)
O30.0290 (15)0.0452 (18)0.0327 (16)0.0088 (13)0.0083 (12)0.0243 (14)
O40.0293 (15)0.0494 (18)0.0316 (16)0.0067 (13)0.0097 (12)0.0252 (14)
O50.0321 (17)0.0373 (17)0.0301 (16)0.0060 (13)0.0100 (13)0.0003 (13)
O60.0328 (17)0.050 (2)0.0300 (17)0.0091 (15)0.0045 (13)0.0022 (15)
O70.0332 (16)0.0280 (14)0.0236 (14)0.0071 (12)0.0049 (12)0.0025 (12)
O80.0308 (16)0.0342 (16)0.0265 (15)0.0082 (13)0.0058 (12)0.0043 (12)
O90.058 (2)0.0225 (14)0.0387 (17)0.0071 (14)0.0285 (16)0.0094 (13)
O100.0454 (18)0.0239 (14)0.0342 (16)0.0057 (13)0.0180 (13)0.0141 (12)
O110.0265 (15)0.0295 (15)0.0334 (15)0.0020 (12)0.0037 (12)0.0166 (12)
O120.0254 (15)0.0295 (15)0.0406 (16)0.0083 (11)0.0093 (12)0.0203 (13)
O1W0.116 (4)0.045 (2)0.050 (2)0.027 (2)0.014 (2)0.027 (2)
O2W0.047 (2)0.057 (2)0.0391 (19)0.0041 (17)0.0060 (16)0.0290 (17)
O3W0.058 (2)0.066 (3)0.051 (2)0.011 (2)0.020 (2)0.0300 (19)
O4W0.067 (3)0.057 (2)0.065 (3)0.014 (2)0.035 (2)0.020 (2)
O5W0.072 (3)0.093 (3)0.075 (3)0.041 (3)0.024 (2)0.054 (3)
O6W0.058 (3)0.083 (3)0.124 (5)0.015 (2)0.022 (3)0.057 (3)
Sm10.03183 (13)0.02100 (12)0.01871 (11)0.00441 (8)0.00696 (9)0.00747 (8)
Sm20.02451 (12)0.02126 (12)0.01917 (11)0.00450 (8)0.00522 (8)0.00784 (8)
Geometric parameters (Å, º) top
C1—O21.244 (5)C23—C241.343 (9)
C1—O11.249 (5)C23—H230.9300
C1—C21.547 (6)C24—C251.427 (7)
C2—O41.245 (5)C24—H240.9300
C2—O31.254 (5)C25—C261.401 (8)
C3—O51.243 (5)C25—C291.409 (6)
C3—O61.253 (5)C26—C271.357 (8)
C3—C41.545 (6)C26—H260.9300
C4—O81.244 (5)C27—C281.385 (7)
C4—O71.260 (5)C27—H270.9300
C5—O101.248 (5)C28—N41.331 (6)
C5—O91.254 (5)C28—H280.9300
C5—C5i1.545 (8)C29—N41.357 (5)
C6—O111.244 (5)C29—C301.443 (6)
C6—O121.256 (5)C30—N31.357 (6)
C6—C6ii1.551 (7)N1—Sm22.636 (3)
C7—N11.342 (5)N2—Sm22.598 (4)
C7—C81.376 (6)N3—Sm12.602 (3)
C7—H70.9300N4—Sm12.660 (4)
C8—C91.353 (7)O1—Sm12.485 (3)
C8—H80.9300O2—Sm22.538 (3)
C9—C101.406 (7)O3—Sm12.447 (3)
C9—H90.9300O4—Sm22.428 (3)
C10—C181.412 (6)O5—Sm12.540 (3)
C10—C111.427 (7)O6—Sm2iii2.471 (3)
C11—C121.332 (7)O7—Sm12.420 (3)
C11—H110.9300O8—Sm2iii2.444 (3)
C12—C131.434 (7)O9—Sm1i2.435 (3)
C12—H120.9300O10—Sm12.402 (3)
C13—C141.405 (7)O11—Sm2ii2.473 (3)
C13—C171.412 (6)O12—Sm22.431 (3)
C14—C151.358 (7)O1W—Sm22.536 (4)
C14—H140.9300O1W—H1W0.83 (2)
C15—C161.397 (7)O1W—H2W0.81 (2)
C15—H150.9300O2W—Sm12.500 (3)
C16—N21.324 (5)O2W—H4W0.801 (19)
C16—H160.9300O2W—H3W0.82 (2)
C17—N21.360 (5)O3W—H6W0.86 (2)
C17—C181.442 (6)O3W—H5W0.85 (2)
C18—N11.353 (5)O4W—H7W0.86 (2)
C19—N31.334 (6)O4W—H8W0.87 (2)
C19—C201.400 (7)O5W—H9W0.87 (2)
C19—H190.9300O5W—H10W0.87 (2)
C20—C211.356 (8)O6W—H11W0.87 (2)
C20—H200.9300O6W—H12W0.85 (2)
C21—C221.392 (8)Sm1—O9i2.435 (3)
C21—H210.9300Sm2—O8iii2.444 (3)
C22—C301.398 (6)Sm2—O6iii2.471 (3)
C22—C231.437 (8)Sm2—O11ii2.473 (3)
O2—C1—O1127.3 (4)C30—N3—Sm1121.1 (3)
O2—C1—C2115.7 (3)C28—N4—C29117.7 (4)
O1—C1—C2116.9 (4)C28—N4—Sm1123.5 (3)
O4—C2—O3125.5 (4)C29—N4—Sm1118.6 (3)
O4—C2—C1117.8 (4)C1—O1—Sm1118.5 (3)
O3—C2—C1116.6 (3)C1—O2—Sm2118.8 (3)
O5—C3—O6127.9 (4)C2—O3—Sm1120.0 (3)
O5—C3—C4116.4 (4)C2—O4—Sm2121.2 (3)
O6—C3—C4115.6 (4)C3—O5—Sm1118.4 (3)
O8—C4—O7125.5 (4)C3—O6—Sm2iii120.4 (3)
O8—C4—C3117.1 (3)C4—O7—Sm1121.1 (3)
O7—C4—C3117.4 (4)C4—O8—Sm2iii121.1 (3)
O10—C5—O9126.6 (4)C5—O9—Sm1i119.1 (3)
O10—C5—C5i117.2 (4)C5—O10—Sm1120.0 (3)
O9—C5—C5i116.3 (4)C6—O11—Sm2ii117.7 (2)
O11—C6—O12126.8 (4)C6—O12—Sm2119.6 (2)
O11—C6—C6ii117.0 (4)Sm2—O1W—H1W125 (5)
O12—C6—C6ii116.1 (4)Sm2—O1W—H2W132 (5)
N1—C7—C8124.6 (4)H1W—O1W—H2W103 (3)
N1—C7—H7117.7Sm1—O2W—H4W119 (4)
C8—C7—H7117.7Sm1—O2W—H3W135 (4)
C9—C8—C7118.6 (4)H4W—O2W—H3W105 (3)
C9—C8—H8120.7H6W—O3W—H5W108 (3)
C7—C8—H8120.7H7W—O4W—H8W108 (3)
C8—C9—C10119.8 (4)H9W—O5W—H10W105 (3)
C8—C9—H9120.1H11W—O6W—H12W108 (3)
C10—C9—H9120.1O10—Sm1—O7142.51 (10)
C9—C10—C18117.8 (4)O10—Sm1—O9i67.00 (9)
C9—C10—C11122.8 (4)O7—Sm1—O9i75.58 (10)
C18—C10—C11119.3 (4)O10—Sm1—O3137.47 (10)
C12—C11—C10121.6 (5)O7—Sm1—O373.69 (10)
C12—C11—H11119.2O9i—Sm1—O3140.83 (10)
C10—C11—H11119.2O10—Sm1—O172.64 (9)
C11—C12—C13121.0 (4)O7—Sm1—O1125.13 (9)
C11—C12—H12119.5O9i—Sm1—O1116.33 (11)
C13—C12—H12119.5O3—Sm1—O165.71 (10)
C14—C13—C17117.7 (4)O10—Sm1—O2W76.25 (11)
C14—C13—C12122.6 (4)O7—Sm1—O2W93.52 (11)
C17—C13—C12119.7 (4)O9i—Sm1—O2W69.82 (11)
C15—C14—C13119.5 (4)O3—Sm1—O2W135.39 (11)
C15—C14—H14120.3O1—Sm1—O2W141.35 (11)
C13—C14—H14120.3O10—Sm1—O599.40 (10)
C14—C15—C16119.3 (5)O7—Sm1—O565.38 (9)
C14—C15—H15120.4O9i—Sm1—O571.69 (11)
C16—C15—H15120.4O3—Sm1—O573.74 (10)
N2—C16—C15123.4 (5)O1—Sm1—O568.84 (10)
N2—C16—H16118.3O2W—Sm1—O5139.67 (11)
C15—C16—H16118.3O10—Sm1—N375.63 (11)
N2—C17—C13122.2 (4)O7—Sm1—N3138.21 (11)
N2—C17—C18119.0 (4)O9i—Sm1—N3135.10 (10)
C13—C17—C18118.8 (4)O3—Sm1—N383.95 (11)
N1—C18—C10122.1 (4)O1—Sm1—N372.52 (10)
N1—C18—C17118.4 (4)O2W—Sm1—N378.04 (11)
C10—C18—C17119.4 (4)O5—Sm1—N3140.63 (10)
N3—C19—C20123.0 (5)O10—Sm1—N4127.74 (10)
N3—C19—H19118.5O7—Sm1—N476.43 (10)
C20—C19—H19118.5O9i—Sm1—N4125.11 (11)
C21—C20—C19118.8 (5)O3—Sm1—N469.55 (10)
C21—C20—H20120.6O1—Sm1—N4118.45 (10)
C19—C20—H20120.6O2W—Sm1—N465.91 (11)
C20—C21—C22120.0 (4)O5—Sm1—N4132.78 (10)
C20—C21—H21120.0N3—Sm1—N462.66 (12)
C22—C21—H21120.0O4—Sm2—O1272.39 (9)
C21—C22—C30118.2 (5)O4—Sm2—O8iii131.90 (10)
C21—C22—C23122.6 (5)O12—Sm2—O8iii119.23 (10)
C30—C22—C23119.3 (5)O4—Sm2—O6iii73.01 (10)
C24—C23—C22121.0 (5)O12—Sm2—O6iii78.50 (10)
C24—C23—H23119.5O8iii—Sm2—O6iii65.40 (10)
C22—C23—H23119.5O4—Sm2—O11ii138.26 (9)
C23—C24—C25121.4 (5)O12—Sm2—O11ii65.95 (9)
C23—C24—H24119.3O8iii—Sm2—O11ii70.84 (10)
C25—C24—H24119.3O6iii—Sm2—O11ii95.71 (11)
C26—C25—C29118.3 (4)O4—Sm2—O1W78.70 (14)
C26—C25—C24122.4 (5)O12—Sm2—O1W146.94 (16)
C29—C25—C24119.3 (5)O8iii—Sm2—O1W70.21 (12)
C27—C26—C25119.1 (5)O6iii—Sm2—O1W78.00 (17)
C27—C26—H26120.4O11ii—Sm2—O1W139.46 (11)
C25—C26—H26120.4O4—Sm2—O264.97 (10)
C26—C27—C28119.3 (5)O12—Sm2—O2112.46 (10)
C26—C27—H27120.3O8iii—Sm2—O2128.30 (10)
C28—C27—H27120.3O6iii—Sm2—O2129.26 (11)
N4—C28—C27123.7 (5)O11ii—Sm2—O2134.65 (10)
N4—C28—H28118.1O1W—Sm2—O267.28 (13)
C27—C28—H28118.1O4—Sm2—N2138.34 (10)
N4—C29—C25121.8 (4)O12—Sm2—N2128.75 (10)
N4—C29—C30118.9 (4)O8iii—Sm2—N274.10 (10)
C25—C29—C30119.3 (4)O6iii—Sm2—N2139.15 (10)
N3—C30—C22122.3 (4)O11ii—Sm2—N275.15 (10)
N3—C30—C29118.0 (4)O1W—Sm2—N283.84 (17)
C22—C30—C29119.8 (4)O2—Sm2—N273.42 (10)
C7—N1—C18116.9 (4)O4—Sm2—N1100.81 (10)
C7—N1—Sm2124.1 (3)O12—Sm2—N172.36 (10)
C18—N1—Sm2118.6 (3)O8iii—Sm2—N1127.28 (10)
C16—N2—C17117.9 (4)O6iii—Sm2—N1150.65 (11)
C16—N2—Sm2122.3 (3)O11ii—Sm2—N169.42 (10)
C17—N2—Sm2119.6 (3)O1W—Sm2—N1129.85 (16)
C19—N3—C30117.9 (4)O2—Sm2—N167.55 (10)
C19—N3—Sm1120.8 (3)N2—Sm2—N163.31 (10)
O2—C1—C2—O43.6 (5)C4—O7—Sm1—O125.7 (3)
O1—C1—C2—O4176.7 (4)C4—O7—Sm1—O2W154.7 (3)
O2—C1—C2—O3177.4 (4)C4—O7—Sm1—O510.4 (3)
O1—C1—C2—O32.4 (5)C4—O7—Sm1—N3129.4 (3)
O5—C3—C4—O8174.6 (4)C4—O7—Sm1—N4141.2 (3)
O6—C3—C4—O84.6 (6)C2—O3—Sm1—O1024.4 (4)
O5—C3—C4—O76.2 (6)C2—O3—Sm1—O7130.3 (3)
O6—C3—C4—O7174.7 (4)C2—O3—Sm1—O9i90.7 (3)
N1—C7—C8—C92.9 (7)C2—O3—Sm1—O111.8 (3)
C7—C8—C9—C100.5 (7)C2—O3—Sm1—O2W151.5 (3)
C8—C9—C10—C181.7 (7)C2—O3—Sm1—O561.9 (3)
C8—C9—C10—C11175.8 (5)C2—O3—Sm1—N385.4 (3)
C9—C10—C11—C12177.3 (5)C2—O3—Sm1—N4148.4 (3)
C18—C10—C11—C120.2 (7)C1—O1—Sm1—O10175.8 (3)
C10—C11—C12—C131.1 (8)C1—O1—Sm1—O733.0 (3)
C11—C12—C13—C14179.5 (5)C1—O1—Sm1—O9i123.5 (3)
C11—C12—C13—C170.6 (7)C1—O1—Sm1—O313.1 (3)
C17—C13—C14—C151.4 (7)C1—O1—Sm1—O2W146.4 (3)
C12—C13—C14—C15177.5 (5)C1—O1—Sm1—O568.0 (3)
C13—C14—C15—C160.3 (7)C1—O1—Sm1—N3104.3 (3)
C14—C15—C16—N20.4 (8)C1—O1—Sm1—N460.2 (3)
C14—C13—C17—N21.9 (6)C3—O5—Sm1—O10150.6 (3)
C12—C13—C17—N2177.0 (4)C3—O5—Sm1—O76.6 (3)
C14—C13—C17—C18177.9 (4)C3—O5—Sm1—O9i88.7 (3)
C12—C13—C17—C183.1 (6)C3—O5—Sm1—O372.6 (3)
C9—C10—C18—N10.2 (6)C3—O5—Sm1—O1142.3 (3)
C11—C10—C18—N1177.7 (4)C3—O5—Sm1—O2W70.8 (4)
C9—C10—C18—C17179.9 (4)C3—O5—Sm1—N3130.7 (3)
C11—C10—C18—C172.4 (6)C3—O5—Sm1—N432.6 (4)
N2—C17—C18—N13.7 (6)C19—N3—Sm1—O1034.1 (3)
C13—C17—C18—N1176.1 (4)C30—N3—Sm1—O10139.8 (3)
N2—C17—C18—C10176.2 (4)C19—N3—Sm1—O7165.5 (3)
C13—C17—C18—C104.0 (6)C30—N3—Sm1—O720.6 (4)
N3—C19—C20—C210.0 (7)C19—N3—Sm1—O9i68.2 (4)
C19—C20—C21—C220.0 (7)C30—N3—Sm1—O9i105.8 (3)
C20—C21—C22—C300.2 (7)C19—N3—Sm1—O3108.3 (3)
C20—C21—C22—C23179.5 (5)C30—N3—Sm1—O377.8 (3)
C21—C22—C23—C24177.4 (5)C19—N3—Sm1—O141.9 (3)
C30—C22—C23—C242.0 (8)C30—N3—Sm1—O1144.2 (3)
C22—C23—C24—C251.1 (8)C19—N3—Sm1—O2W112.7 (3)
C23—C24—C25—C26179.6 (5)C30—N3—Sm1—O2W61.2 (3)
C23—C24—C25—C290.3 (8)C19—N3—Sm1—O553.3 (4)
C29—C25—C26—C271.1 (7)C30—N3—Sm1—O5132.8 (3)
C24—C25—C26—C27179.6 (5)C19—N3—Sm1—N4178.4 (4)
C25—C26—C27—C281.4 (8)C30—N3—Sm1—N47.7 (3)
C26—C27—C28—N41.1 (8)C28—N4—Sm1—O10139.6 (3)
C26—C25—C29—N40.5 (7)C29—N4—Sm1—O1034.1 (3)
C24—C25—C29—N4179.8 (4)C28—N4—Sm1—O78.1 (3)
C26—C25—C29—C30180.0 (4)C29—N4—Sm1—O7178.2 (3)
C24—C25—C29—C300.8 (6)C28—N4—Sm1—O9i53.0 (4)
C21—C22—C30—N30.4 (6)C29—N4—Sm1—O9i120.7 (3)
C23—C22—C30—N3179.8 (4)C28—N4—Sm1—O385.5 (4)
C21—C22—C30—C29177.9 (4)C29—N4—Sm1—O3100.8 (3)
C23—C22—C30—C291.5 (6)C28—N4—Sm1—O1131.0 (3)
N4—C29—C30—N30.9 (6)C29—N4—Sm1—O155.3 (3)
C25—C29—C30—N3178.5 (4)C28—N4—Sm1—O2W92.1 (4)
N4—C29—C30—C22179.3 (4)C29—N4—Sm1—O2W81.6 (3)
C25—C29—C30—C220.2 (6)C28—N4—Sm1—O544.3 (4)
C8—C7—N1—C184.6 (6)C29—N4—Sm1—O5142.0 (3)
C8—C7—N1—Sm2167.9 (3)C28—N4—Sm1—N3179.3 (4)
C10—C18—N1—C73.2 (6)C29—N4—Sm1—N37.0 (3)
C17—C18—N1—C7176.9 (4)C2—O4—Sm2—O12137.0 (3)
C10—C18—N1—Sm2169.8 (3)C2—O4—Sm2—O8iii109.2 (3)
C17—C18—N1—Sm210.1 (5)C2—O4—Sm2—O6iii140.0 (3)
C15—C16—N2—C170.1 (7)C2—O4—Sm2—O11ii140.7 (3)
C15—C16—N2—Sm2176.5 (4)C2—O4—Sm2—O1W59.2 (3)
C13—C17—N2—C161.2 (6)C2—O4—Sm2—O210.8 (3)
C18—C17—N2—C16178.6 (4)C2—O4—Sm2—N27.9 (4)
C13—C17—N2—Sm2175.5 (3)C2—O4—Sm2—N169.6 (3)
C18—C17—N2—Sm24.7 (5)C6—O12—Sm2—O4167.6 (3)
C20—C19—N3—C300.2 (6)C6—O12—Sm2—O8iii63.6 (3)
C20—C19—N3—Sm1173.9 (3)C6—O12—Sm2—O6iii116.7 (3)
C22—C30—N3—C190.4 (6)C6—O12—Sm2—O11ii15.1 (3)
C29—C30—N3—C19177.9 (4)C6—O12—Sm2—O1W162.2 (3)
C22—C30—N3—Sm1173.7 (3)C6—O12—Sm2—O2115.3 (3)
C29—C30—N3—Sm18.0 (5)C6—O12—Sm2—N229.0 (3)
C27—C28—N4—C290.5 (7)C6—O12—Sm2—N159.7 (3)
C27—C28—N4—Sm1174.3 (4)C1—O2—Sm2—O48.5 (3)
C25—C29—N4—C280.2 (6)C1—O2—Sm2—O1264.9 (3)
C30—C29—N4—C28179.7 (4)C1—O2—Sm2—O8iii116.2 (3)
C25—C29—N4—Sm1174.3 (3)C1—O2—Sm2—O6iii28.5 (3)
C30—C29—N4—Sm16.3 (5)C1—O2—Sm2—O11ii142.7 (3)
O2—C1—O1—Sm1166.4 (3)C1—O2—Sm2—O1W79.2 (3)
C2—C1—O1—Sm113.3 (4)C1—O2—Sm2—N2169.4 (3)
O1—C1—O2—Sm2173.5 (3)C1—O2—Sm2—N1123.2 (3)
C2—C1—O2—Sm26.2 (4)C16—N2—Sm2—O4101.2 (3)
O4—C2—O3—Sm1170.9 (3)C17—N2—Sm2—O482.2 (3)
C1—C2—O3—Sm110.1 (4)C16—N2—Sm2—O12150.2 (3)
O3—C2—O4—Sm2168.9 (3)C17—N2—Sm2—O1226.3 (3)
C1—C2—O4—Sm212.2 (5)C16—N2—Sm2—O8iii35.2 (3)
O6—C3—O5—Sm1175.9 (4)C17—N2—Sm2—O8iii141.3 (3)
C4—C3—O5—Sm13.1 (5)C16—N2—Sm2—O6iii27.7 (4)
O5—C3—O6—Sm2iii171.8 (3)C17—N2—Sm2—O6iii148.9 (3)
C4—C3—O6—Sm2iii7.2 (5)C16—N2—Sm2—O11ii109.1 (3)
O8—C4—O7—Sm1167.8 (3)C17—N2—Sm2—O11ii67.4 (3)
C3—C4—O7—Sm113.0 (5)C16—N2—Sm2—O1W35.9 (3)
O7—C4—O8—Sm2iii179.5 (3)C17—N2—Sm2—O1W147.5 (3)
C3—C4—O8—Sm2iii0.3 (5)C16—N2—Sm2—O2104.0 (3)
O10—C5—O9—Sm1i174.9 (3)C17—N2—Sm2—O279.4 (3)
C5i—C5—O9—Sm1i5.5 (6)C16—N2—Sm2—N1176.8 (4)
O9—C5—O10—Sm1174.5 (3)C17—N2—Sm2—N16.7 (3)
C5i—C5—O10—Sm15.1 (6)C7—N1—Sm2—O439.9 (3)
O12—C6—O11—Sm2ii166.6 (3)C18—N1—Sm2—O4147.7 (3)
C6ii—C6—O11—Sm2ii16.5 (5)C7—N1—Sm2—O1227.5 (3)
O11—C6—O12—Sm2164.0 (3)C18—N1—Sm2—O12144.9 (3)
C6ii—C6—O12—Sm213.0 (5)C7—N1—Sm2—O8iii141.2 (3)
C5—O10—Sm1—O79.6 (4)C18—N1—Sm2—O8iii31.2 (3)
C5—O10—Sm1—O9i5.6 (3)C7—N1—Sm2—O6iii34.6 (4)
C5—O10—Sm1—O3147.2 (3)C18—N1—Sm2—O6iii137.9 (3)
C5—O10—Sm1—O1135.2 (3)C7—N1—Sm2—O11ii97.8 (3)
C5—O10—Sm1—O2W68.0 (3)C18—N1—Sm2—O11ii74.6 (3)
C5—O10—Sm1—O571.0 (3)C7—N1—Sm2—O1W124.2 (3)
C5—O10—Sm1—N3148.9 (3)C18—N1—Sm2—O1W63.4 (3)
C5—O10—Sm1—N4111.9 (3)C7—N1—Sm2—O296.9 (3)
C4—O7—Sm1—O1082.8 (3)C18—N1—Sm2—O290.7 (3)
C4—O7—Sm1—O9i86.5 (3)C7—N1—Sm2—N2179.0 (3)
C4—O7—Sm1—O368.9 (3)C18—N1—Sm2—N28.6 (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···AD—HH···AD···AD—H···A
C28—H28···O70.932.433.095 (6)128
C14—H14···O12iv0.932.553.408 (6)154
C12—H12···O11iv0.932.523.387 (5)155
C8—H8···O9v0.932.513.254 (5)137
O6W—H11W···O20.87 (2)2.23 (6)2.935 (6)138 (8)
O5W—H10W···O7i0.87 (2)2.44 (6)2.915 (5)115 (5)
O5W—H10W···O8i0.87 (2)2.45 (4)2.983 (5)120 (3)
O4W—H7W···O3i0.86 (2)1.96 (3)2.762 (5)155 (6)
O3W—H6W···O6Wi0.86 (2)1.98 (3)2.800 (6)161 (5)
O3W—H5W···O5i0.85 (2)2.12 (3)2.946 (5)162 (6)
O2W—H4W···O5Wvi0.80 (2)2.04 (3)2.805 (6)161 (5)
O2W—H3W···O3W0.82 (2)1.96 (2)2.774 (5)169 (6)
O1W—H2W···O60.81 (2)2.82 (4)3.566 (6)155 (8)
O1W—H2W···O50.81 (2)2.90 (3)3.666 (5)158 (7)
O1W—H1W···O4Wvii0.83 (2)1.99 (4)2.793 (6)162 (9)
Symmetry codes: (i) x+1, y+1, z+1; (iv) x1, y, z; (v) x+1, y+2, z+1; (vi) x+1, y, z; (vii) x, y, z1.
 

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